See below a list with the values of the theoretical chemical shifts for each uploaded conformation. Ca Chemical Shifts MET 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 GLN 54.17 57.07 57.15 57.09 57.01 57.05 57.12 56.98 57.01 56.97 ILE 59.49 59.12 59.43 59.17 59.14 59.12 59.47 59.22 59.28 59.23 PHE 57.04 57.08 57.05 57.13 57.09 57.07 57.07 57.03 57.06 57.08 VAL 61.78 61.79 61.79 61.74 61.80 61.75 61.75 61.79 61.80 61.78 LYS 57.08 57.02 57.13 57.10 57.09 56.46 57.14 57.08 57.07 57.09 THR 59.12 58.96 59.28 59.12 59.18 59.06 59.34 59.12 59.13 59.30 LEU 56.22 56.16 55.95 59.98 56.11 56.25 56.15 56.25 56.21 56.78 THR 60.92 60.82 60.89 60.73 60.71 60.71 60.94 60.79 60.83 60.84 GLY 44.62 44.75 44.65 45.11 45.18 45.08 44.68 44.76 44.86 44.83 LYS 55.90 55.95 55.94 56.02 56.10 55.90 55.93 55.96 55.93 56.11 THR 63.47 63.50 63.47 63.52 63.56 63.49 63.47 63.49 63.50 63.59 ILE 59.83 60.16 60.37 60.19 59.90 60.16 59.30 59.81 59.84 60.31 THR 63.99 64.17 64.15 64.23 64.20 64.19 64.30 64.13 64.11 64.14 LEU 54.22 54.30 54.36 54.28 54.29 54.32 56.04 54.36 54.31 53.60 GLU 55.29 54.80 58.10 54.87 55.21 56.16 54.84 56.24 55.23 55.22 VAL 59.13 59.12 59.13 59.13 59.12 59.18 59.13 59.13 59.13 59.11 GLU 53.00 53.10 53.00 54.60 54.50 54.40 54.50 53.00 53.10 53.10 PRO 64.48 64.49 64.51 64.49 64.51 64.46 64.50 64.49 64.50 64.50 SER 58.16 58.22 56.05 58.10 55.89 55.84 58.16 56.12 58.10 56.01 ASP 55.77 55.75 55.76 55.73 55.77 55.78 55.77 55.74 55.76 55.75 THR 60.68 60.76 60.48 60.66 60.63 60.79 60.74 60.48 60.70 60.65 ILE 59.07 59.07 59.02 59.10 59.04 59.12 59.11 58.98 59.01 58.95 GLU 58.54 58.47 58.58 58.38 58.49 58.53 58.53 59.36 57.45 59.18 ASN 55.30 52.37 55.23 52.43 53.40 53.44 53.90 55.24 52.32 55.27 VAL 64.93 64.92 64.95 64.91 64.92 64.99 64.94 64.96 64.91 65.02 LYS 59.87 59.72 59.83 60.01 59.73 59.81 59.80 59.76 59.78 59.84 ALA 54.44 54.45 54.43 54.43 54.46 54.44 54.44 54.44 54.45 54.44 LYS 59.62 59.65 59.64 59.59 59.64 59.67 59.69 59.58 59.66 59.65 ILE 64.22 64.22 64.22 64.22 64.24 64.24 64.24 64.21 64.24 64.22 GLN 58.64 58.53 58.64 58.56 58.68 58.68 58.58 58.69 58.62 58.58 ASP 55.01 54.97 56.53 56.52 55.04 56.51 54.98 55.04 56.52 55.05 LYS 57.90 58.20 57.98 57.85 58.12 57.70 57.69 54.80 58.29 57.86 GLU 55.92 55.95 55.95 55.91 55.92 55.94 56.01 55.92 55.92 55.94 GLY 45.47 45.49 45.58 45.54 45.49 45.54 45.59 45.55 45.52 45.49 ILE 59.80 59.80 60.00 59.90 60.00 59.80 60.40 59.80 59.90 59.80 PRO 61.20 61.20 61.10 61.20 61.20 61.20 61.20 61.20 61.20 61.20 PRO 64.66 64.66 64.66 64.66 64.65 64.65 64.65 64.66 64.66 64.65 ASP 55.82 55.83 55.82 55.82 55.56 55.45 53.25 55.60 55.82 55.56 GLN 55.86 55.87 54.69 54.70 55.88 55.89 54.69 55.88 55.91 55.88 GLN 56.32 56.24 56.24 56.20 56.27 56.48 56.45 56.30 56.45 56.32 ARG 55.97 55.96 56.21 55.93 55.92 56.11 55.93 56.12 55.21 56.05 LEU 54.00 53.91 53.98 54.06 54.09 53.99 54.06 54.07 54.10 54.04 ILE 61.11 61.12 61.14 60.76 61.16 60.71 60.73 61.12 60.72 61.12 PHE 58.76 58.54 58.57 58.46 58.29 58.31 58.47 58.45 58.78 58.63 ALA 53.92 53.85 53.94 53.88 53.84 53.87 53.88 53.88 54.09 53.90 GLY 45.55 45.50 45.53 45.67 45.45 45.55 45.67 45.60 45.50 45.43 LYS 54.33 54.95 55.21 54.27 54.34 54.58 54.19 54.78 50.94 55.53 GLN 57.65 58.18 57.93 57.82 58.25 57.83 58.30 58.24 57.97 57.56 LEU 54.34 54.40 54.46 54.38 54.42 54.39 54.42 54.37 54.32 54.36 GLU 56.73 56.84 56.69 56.60 56.19 56.71 56.66 56.78 56.75 56.71 ASP 55.82 55.80 55.85 55.81 55.81 55.83 55.84 55.81 55.83 55.91 GLY 44.97 44.98 45.00 44.97 44.97 45.00 44.93 45.00 45.06 45.08 ARG 52.48 52.49 52.53 52.49 52.52 52.53 52.54 52.50 52.54 52.46 THR 59.30 59.28 59.30 59.24 59.39 59.39 59.25 59.39 59.27 59.38 LEU 57.23 57.20 57.19 57.25 57.20 57.20 57.20 57.22 57.27 57.23 SER 61.21 57.74 57.79 61.49 61.19 61.45 61.21 61.22 61.20 61.22 ASP 56.23 56.22 56.21 56.21 56.18 56.23 56.19 56.20 56.15 56.24 TYR 58.66 58.37 58.50 58.52 58.51 58.55 58.57 58.33 58.27 58.57 ASN 56.46 55.92 55.44 48.80 54.55 55.92 56.47 55.43 53.84 56.80 ILE 62.99 63.00 62.98 62.97 63.01 62.98 62.98 63.01 62.99 63.00 GLN 54.23 53.43 53.44 54.18 54.25 53.35 54.28 54.25 54.24 53.37 LYS 55.05 55.36 55.38 55.32 55.34 55.24 55.22 55.29 55.07 55.33 GLU 60.44 60.46 60.45 58.32 60.44 60.46 60.47 58.22 60.44 60.46 SER 60.63 60.59 60.59 60.53 60.61 60.59 60.56 60.59 60.54 60.57 THR 63.63 63.76 63.60 63.76 63.76 63.77 63.68 63.75 63.76 63.76 LEU 55.90 56.67 56.02 56.65 56.29 56.53 56.00 56.61 56.77 56.51 HIS 55.62 55.57 55.58 55.52 55.58 55.55 55.58 55.55 55.55 55.59 LEU 53.97 53.96 53.91 53.93 54.02 53.98 53.99 54.03 54.02 53.92 VAL 61.00 61.41 61.29 61.29 61.21 61.55 61.33 61.42 60.79 61.48 LEU 53.33 57.41 53.67 54.30 53.94 54.22 53.86 54.29 53.72 53.96 ARG 54.81 54.93 55.47 54.86 54.65 55.03 54.62 52.52 54.38 54.89 LEU 54.05 54.00 54.37 54.12 54.03 56.66 53.15 52.48 54.04 53.75 ARG 56.33 56.23 55.68 55.65 55.53 56.58 58.92 55.88 55.56 58.18 GLY 43.39 43.37 44.32 43.11 43.13 45.50 44.60 47.35 43.39 47.04 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 Cb Chemical Shifts MET 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 GLN 31.19 31.13 31.11 31.15 31.29 31.13 31.11 31.14 31.13 31.17 ILE 40.90 40.30 40.77 40.36 40.32 40.29 40.83 40.44 40.53 40.45 PHE 40.57 40.74 40.57 40.79 40.78 40.63 40.74 40.40 40.64 40.66 VAL 33.19 33.18 33.21 33.12 33.21 33.13 33.14 33.18 33.19 33.16 LYS 35.78 35.84 35.69 35.66 35.76 35.74 35.63 35.81 35.78 35.63 THR 69.59 69.68 69.57 69.68 69.72 69.71 69.63 69.65 69.68 69.49 LEU 40.24 40.43 39.83 42.41 40.22 40.38 39.90 40.24 40.21 40.66 THR 68.71 68.77 68.71 68.57 68.46 68.64 68.56 68.67 68.62 68.86 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 LYS 33.11 33.21 33.12 33.14 33.17 33.25 33.06 33.16 33.17 33.08 THR 70.01 69.99 70.01 70.00 69.97 70.00 70.02 70.01 69.98 69.96 ILE 37.98 38.46 38.78 38.47 38.02 38.37 37.32 38.00 37.96 38.60 THR 69.72 69.88 69.87 69.89 69.88 69.88 69.91 69.86 69.81 69.90 LEU 43.74 43.89 43.82 43.73 43.69 43.71 46.34 43.82 43.78 44.59 GLU 30.33 29.82 31.91 29.69 30.42 28.77 29.79 28.48 30.41 30.39 VAL 35.12 35.11 35.10 35.11 35.14 35.24 35.11 35.11 35.10 35.15 GLU 30.89 30.72 30.83 30.33 30.32 30.06 30.44 30.79 30.82 30.76 PRO 31.75 31.74 31.72 31.74 31.72 31.77 31.73 31.74 31.73 31.73 SER 62.40 62.49 65.88 62.29 65.65 65.73 62.39 66.03 62.27 65.89 ASP 41.99 42.01 42.01 41.95 42.00 42.12 42.00 42.04 42.03 42.01 THR 69.61 69.83 69.39 69.61 69.53 69.77 69.69 69.44 69.63 69.61 ILE 35.52 35.49 35.42 35.44 35.49 35.39 35.42 35.46 35.65 35.58 GLU 29.68 29.79 29.92 29.69 29.82 29.64 29.88 25.11 27.95 25.54 ASN 36.73 35.35 37.29 35.27 38.98 39.01 38.83 37.30 35.39 38.91 VAL 32.56 32.50 32.54 32.56 32.44 32.45 32.60 32.50 32.48 32.51 LYS 32.88 32.24 32.72 33.48 32.24 32.61 32.59 32.37 32.46 32.77 ALA 18.51 18.52 18.53 18.53 18.52 18.52 18.52 18.52 18.52 18.52 LYS 33.19 33.17 33.18 33.18 33.15 33.15 33.14 33.16 33.16 33.16 ILE 39.89 39.89 39.88 39.89 39.87 39.87 39.87 39.89 39.86 39.89 GLN 26.31 26.24 26.31 26.25 26.33 26.33 26.27 26.34 26.29 26.27 ASP 38.08 39.51 41.52 41.53 39.08 41.52 39.07 39.06 41.51 39.02 LYS 32.37 32.63 32.46 32.39 32.61 32.20 32.11 30.61 32.71 32.34 GLU 30.85 30.97 31.01 30.93 30.91 30.86 30.98 30.86 30.82 31.00 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 ILE 37.64 37.60 37.66 37.59 37.68 37.58 37.96 37.54 37.70 37.60 PRO 31.90 31.90 31.91 31.90 31.90 31.90 31.90 31.90 31.90 31.90 PRO 31.56 31.54 31.55 31.56 31.57 31.59 31.57 31.57 31.56 31.58 ASP 41.70 41.70 41.69 41.69 38.83 38.91 39.41 38.76 41.71 38.80 GLN 28.13 27.88 30.39 30.40 27.99 28.12 30.46 28.18 28.23 28.12 GLN 31.79 31.50 31.53 31.13 31.05 31.67 31.63 31.51 31.42 31.56 ARG 32.78 32.75 33.94 32.48 32.39 33.33 32.52 33.48 31.05 33.08 LEU 42.98 43.16 43.13 42.95 42.48 43.27 42.92 42.37 42.66 42.65 ILE 41.15 41.04 41.12 40.25 41.03 40.19 40.05 41.04 40.32 41.12 PHE 40.74 40.72 40.73 40.83 40.67 40.82 40.84 40.77 40.96 40.68 ALA 16.31 16.38 16.32 16.25 16.47 16.42 16.26 16.29 16.37 16.40 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 LYS 32.79 33.32 33.51 32.77 32.82 32.98 32.68 33.17 32.14 33.74 GLN 28.11 29.69 29.19 28.74 29.75 28.87 29.83 29.69 29.50 27.57 LEU 40.09 40.25 40.27 40.21 40.32 40.21 40.24 40.24 39.94 40.17 GLU 31.48 31.56 31.48 31.57 29.50 31.49 31.52 31.45 31.47 31.47 ASP 40.91 41.02 41.09 41.16 40.97 40.97 41.11 40.93 40.89 41.50 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 ARG 31.13 32.13 31.18 30.88 31.18 31.04 31.04 31.23 31.02 31.27 THR 70.49 70.25 70.48 70.32 70.62 70.65 70.42 70.53 70.35 70.53 LEU 40.68 40.50 40.57 40.61 40.67 40.64 40.76 40.54 40.78 40.61 SER 62.76 63.36 63.38 64.08 62.82 64.03 62.73 62.74 62.77 62.83 ASP 41.36 41.42 41.57 41.42 41.42 41.41 41.42 41.35 41.43 41.20 TYR 40.58 39.89 40.16 40.29 40.26 40.36 40.38 39.87 39.75 40.38 ASN 38.01 33.75 37.56 35.35 33.03 34.05 38.03 37.60 36.72 38.66 ILE 39.00 39.06 39.08 39.17 39.16 38.99 38.99 39.24 39.12 39.06 GLN 29.47 32.01 32.14 29.51 29.44 32.24 29.44 29.45 29.47 32.11 LYS 31.11 31.51 31.54 31.47 31.50 31.37 31.32 31.43 31.15 31.47 GLU 24.35 24.31 24.33 24.75 24.30 24.32 24.37 24.64 24.34 24.31 SER 65.49 65.45 65.51 65.47 65.50 65.47 65.44 65.53 65.48 65.45 THR 69.93 69.88 69.95 69.89 69.88 69.92 69.92 69.88 69.89 69.89 LEU 42.41 45.00 42.45 45.01 45.03 44.97 42.50 45.00 44.95 45.00 HIS 31.72 31.85 31.63 31.59 31.81 31.54 31.49 31.73 31.51 31.83 LEU 43.14 43.12 43.12 43.13 43.04 43.08 43.11 43.08 43.09 43.24 VAL 34.70 34.97 34.73 34.91 34.81 34.72 34.79 34.82 34.55 34.80 LEU 41.16 42.54 41.58 41.69 41.58 41.58 41.45 41.68 41.40 41.13 ARG 31.19 30.57 32.64 30.58 31.19 30.84 31.26 29.20 31.03 30.69 LEU 43.15 41.53 43.01 44.16 42.99 40.79 44.95 45.02 42.99 40.90 ARG 31.68 29.57 27.11 31.64 31.47 28.50 25.70 35.81 31.49 29.79 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 GLY 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00 999.00