============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 69.939 -29.975 55.083 -99.200 -91.000 TYR 5 0.840 62.770 -26.102 59.512 -99.200 -91.000 PHE 14 1.000 66.274 -23.885 55.633 -99.200 -91.000 PHE 21 1.000 68.593 -15.205 46.474 -99.200 -91.000 TYR 22 0.840 64.235 -12.210 47.243 -99.200 -91.000 TYR 35 0.840 64.256 -12.198 42.405 -99.200 -91.000 PHE 50 1.000 60.788 -25.063 46.982 -99.200 -91.000 TYR 54 0.840 64.108 -30.001 48.398 -99.200 -91.000 TRP 55 1.040 66.628 -27.815 52.171 -99.200 -91.000 TRP6 55 1.020 68.096 -29.576 51.559 -99.200 -91.000 TYR 61 0.840 55.728 -23.179 47.964 -99.200 -91.000 HIS 67 0.900 51.161 -31.158 43.747 -99.200 -91.000 HIS 74 0.900 61.381 -19.981 39.270 -99.200 -91.000 PHE 77 1.000 59.687 -13.926 36.792 -99.200 -91.000 TRP 87 1.040 68.281 -17.526 42.488 -99.200 -91.000 TRP6 87 1.020 68.796 -19.448 43.775 -99.200 -91.000 HIS 92 0.900 77.523 -21.131 45.953 -99.200 -91.000 HIS 107 0.900 73.632 -31.579 58.227 -99.200 -91.000 TYR 114 0.840 67.103 -28.105 46.386 -99.200 -91.000 HIS 120 0.900 71.912 -26.568 34.074 -99.200 -91.000 PHE 127 1.000 68.425 -14.204 23.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngkG1 PRO 2 HA 0.03 -0.08 0.19 -0.51 4.44 4.07 1ngkG1 PRO 2 HB2 0.03 -0.04 -0.11 -0.04 2.28 2.12 1ngkG1 PRO 2 HB3 0.03 -0.00 -0.01 -0.04 2.02 1.99 1ngkG1 PRO 2 HG2 0.01 -0.00 0.01 -0.04 2.03 2.02 1ngkG1 PRO 2 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 1ngkG1 PRO 2 HD2 0.02 -0.01 0.06 -0.04 3.68 3.71 1ngkG1 PRO 2 HD3 0.01 0.00 0.04 -0.04 3.65 3.66 1ngkG1 LYS 3 H 0.05 0.18 0.08 -0.55 8.42 8.17 1ngkG1 LYS 3 HA 0.05 0.16 0.76 -0.75 4.32 4.53 1ngkG1 LYS 3 HB2 0.03 0.05 0.06 -0.04 1.87 1.96 1ngkG1 LYS 3 HB3 0.05 -0.03 0.13 -0.04 1.79 1.89 1ngkG1 LYS 3 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1ngkG1 LYS 3 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.41 1ngkG1 LYS 3 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1ngkG1 LYS 3 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1ngkG1 LYS 3 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1ngkG1 LYS 3 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1ngkG1 SER 4 H 0.09 0.14 0.07 -0.55 8.46 8.21 1ngkG1 SER 4 HA 0.15 0.14 0.59 -0.75 4.49 4.62 1ngkG1 SER 4 HB2 0.19 0.13 0.22 -0.04 3.95 4.45 1ngkG1 SER 4 HB3 0.11 0.12 0.15 -0.04 3.93 4.27 1ngkG1 PHE 5 H 0.38 0.25 0.24 -0.55 8.34 8.66 1ngkG1 PHE 5 HA 0.18 0.05 0.52 -0.75 4.62 4.61 1ngkG1 PHE 5 HB2 0.33 0.02 0.19 -0.04 3.15 3.66 1ngkG1 PHE 5 HB3 0.47 0.19 0.23 -0.04 3.06 3.91 1ngkG1 PHE 5 HD2 0.17 0.01 -0.14 -0.04 7.28 7.28 1ngkG1 PHE 5 HE2 -0.40 -0.01 -0.00 -0.04 7.38 6.93 1ngkG1 PHE 5 HZ -0.48 0.15 0.04 -0.04 7.32 6.98 1ngkG1 TYR 6 H 0.54 0.47 -0.04 -0.55 8.29 8.71 1ngkG1 TYR 6 HA 0.48 0.05 0.29 -0.75 4.56 4.63 1ngkG1 TYR 6 HB2 0.20 0.15 -0.32 -0.04 3.06 3.04 1ngkG1 TYR 6 HB3 0.14 -0.04 -0.14 -0.04 2.98 2.90 1ngkG1 TYR 6 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.04 1ngkG1 TYR 6 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1ngkG1 ASP 7 H 0.24 0.12 -0.24 -0.55 8.40 7.97 1ngkG1 ASP 7 HA -0.05 -0.01 0.46 -0.75 4.63 4.28 1ngkG1 ASP 7 HB2 0.07 0.06 0.12 -0.04 2.71 2.92 1ngkG1 ASP 7 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1ngkG1 ALA 8 H -0.06 0.49 -0.21 -0.55 8.40 8.07 1ngkG1 ALA 8 HA -0.19 0.01 0.35 -0.75 4.34 3.75 1ngkG1 ALA 8 HB3 -0.43 0.00 0.11 -0.04 1.41 1.06 1ngkG1 VAL 9 H -0.28 0.35 -0.31 -0.55 8.24 7.45 1ngkG1 VAL 9 HA -0.37 0.38 0.80 -0.75 4.13 4.18 1ngkG1 VAL 9 HB -0.38 -0.03 0.11 -0.04 2.12 1.78 1ngkG1 VAL 9 HG13 -0.86 -0.00 -0.03 -0.04 0.97 0.04 1ngkG1 VAL 9 HG23 -0.18 0.02 -0.07 -0.04 0.95 0.68 1ngkG1 GLY 10 H -0.20 0.39 -0.32 -0.55 8.43 7.75 1ngkG1 GLY 10 HA2 -0.14 0.04 0.31 -0.51 4.01 3.72 1ngkG1 GLY 10 HA3 -0.16 0.10 0.67 -0.51 4.01 4.11 1ngkG1 GLY 11 H -0.28 0.53 0.05 -0.55 8.43 8.18 1ngkG1 GLY 11 HA2 -1.39 0.07 0.18 -0.51 4.01 2.36 1ngkG1 GLY 11 HA3 -0.43 -0.03 0.18 -0.51 4.01 3.23 1ngkG1 ALA 12 H -0.06 0.16 0.16 -0.55 8.40 8.11 1ngkG1 ALA 12 HA 0.25 0.04 0.37 -0.75 4.34 4.24 1ngkG1 ALA 12 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 1ngkG1 LYS 13 H -0.01 0.20 -0.07 -0.55 8.42 7.98 1ngkG1 LYS 13 HA 0.02 0.03 0.40 -0.75 4.32 4.02 1ngkG1 LYS 13 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.92 1ngkG1 LYS 13 HB3 -0.04 0.14 0.08 -0.04 1.79 1.93 1ngkG1 LYS 13 HG2 -0.03 0.01 -0.13 -0.04 1.46 1.27 1ngkG1 LYS 13 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1ngkG1 LYS 13 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1ngkG1 LYS 13 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1ngkG1 LYS 13 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1ngkG1 LYS 13 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ngkG1 THR 14 H -0.09 0.32 -0.38 -0.55 8.28 7.59 1ngkG1 THR 14 HA -0.13 0.03 0.44 -0.75 4.39 3.98 1ngkG1 THR 14 HB -0.30 0.04 -0.14 -0.04 4.32 3.87 1ngkG1 THR 14 HG23 -0.39 0.00 -0.09 -0.04 1.22 0.70 1ngkG1 PHE 15 H 0.10 0.46 -0.15 -0.55 8.34 8.20 1ngkG1 PHE 15 HA 0.05 0.05 0.41 -0.75 4.62 4.37 1ngkG1 PHE 15 HB2 0.14 0.03 0.04 -0.04 3.15 3.31 1ngkG1 PHE 15 HB3 0.15 -0.01 -0.01 -0.04 3.06 3.15 1ngkG1 PHE 15 HD2 0.05 0.07 -0.09 -0.04 7.28 7.28 1ngkG1 PHE 15 HE2 0.11 -0.02 -0.07 -0.04 7.38 7.36 1ngkG1 PHE 15 HZ -0.09 -0.01 -0.09 -0.04 7.32 7.09 1ngkG1 ASP 16 H 0.15 0.65 -0.13 -0.55 8.40 8.52 1ngkG1 ASP 16 HA 0.13 -0.00 0.56 -0.75 4.63 4.57 1ngkG1 ASP 16 HB2 0.10 -0.00 0.09 -0.04 2.71 2.86 1ngkG1 ASP 16 HB3 0.06 0.11 0.13 -0.04 2.70 2.96 1ngkG1 ALA 17 H 0.01 0.58 -0.12 -0.55 8.40 8.32 1ngkG1 ALA 17 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1ngkG1 ALA 17 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1ngkG1 ILE 18 H -0.01 0.49 -0.20 -0.55 8.25 7.98 1ngkG1 ILE 18 HA -0.01 0.12 0.35 -0.75 4.18 3.89 1ngkG1 ILE 18 HB -0.00 0.03 0.13 -0.04 1.89 2.01 1ngkG1 ILE 18 HG12 -0.11 0.03 -0.08 -0.04 1.49 1.29 1ngkG1 ILE 18 HG13 -0.15 0.16 0.03 -0.04 1.21 1.21 1ngkG1 ILE 18 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1ngkG1 ILE 18 HD13 -0.34 -0.03 -0.10 -0.04 0.88 0.37 1ngkG1 VAL 19 H 0.13 0.57 -0.05 -0.55 8.24 8.34 1ngkG1 VAL 19 HA 0.21 0.02 0.32 -0.75 4.13 3.91 1ngkG1 VAL 19 HB 0.19 0.08 0.12 -0.04 2.12 2.48 1ngkG1 VAL 19 HG13 0.32 -0.00 -0.01 -0.04 0.97 1.24 1ngkG1 VAL 19 HG23 0.24 0.01 -0.02 -0.04 0.95 1.13 1ngkG1 SER 20 H 0.11 0.56 -0.23 -0.55 8.46 8.36 1ngkG1 SER 20 HA 0.11 0.01 0.52 -0.75 4.49 4.38 1ngkG1 SER 20 HB2 0.04 -0.07 0.04 -0.04 3.95 3.93 1ngkG1 SER 20 HB3 0.06 -0.01 0.09 -0.04 3.93 4.04 1ngkG1 ARG 21 H 0.06 0.54 -0.15 -0.55 8.46 8.36 1ngkG1 ARG 21 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1ngkG1 ARG 21 HB2 0.02 0.20 0.21 -0.04 1.90 2.29 1ngkG1 ARG 21 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.73 1ngkG1 ARG 21 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.60 1ngkG1 ARG 21 HG3 0.01 -0.10 0.04 -0.04 1.67 1.58 1ngkG1 ARG 21 HD2 -0.00 0.27 0.01 -0.04 3.22 3.45 1ngkG1 ARG 21 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 1ngkG1 PHE 22 H 0.15 0.60 -0.12 -0.55 8.34 8.41 1ngkG1 PHE 22 HA -0.18 0.08 0.41 -0.75 4.62 4.17 1ngkG1 PHE 22 HB2 -0.19 0.03 0.07 -0.04 3.15 3.03 1ngkG1 PHE 22 HB3 -0.08 0.08 0.16 -0.04 3.06 3.19 1ngkG1 PHE 22 HD2 -0.38 0.01 -0.22 -0.04 7.28 6.65 1ngkG1 PHE 22 HE2 -0.83 0.11 -0.00 -0.04 7.38 6.61 1ngkG1 PHE 22 HZ -1.12 -0.01 -0.04 -0.04 7.32 6.12 1ngkG1 TYR 23 H 0.18 0.54 -0.18 -0.55 8.29 8.27 1ngkG1 TYR 23 HA -0.56 -0.01 0.39 -0.75 4.56 3.63 1ngkG1 TYR 23 HB2 -0.01 0.22 0.19 -0.04 3.06 3.42 1ngkG1 TYR 23 HB3 -0.11 -0.02 0.01 -0.04 2.98 2.82 1ngkG1 TYR 23 HD2 -0.03 0.06 0.04 -0.04 7.15 7.18 1ngkG1 TYR 23 HE2 -0.12 0.01 -0.09 -0.04 6.85 6.61 1ngkG1 ALA 24 H -0.02 0.41 -0.28 -0.55 8.40 7.96 1ngkG1 ALA 24 HA -0.05 0.02 0.54 -0.75 4.34 4.09 1ngkG1 ALA 24 HB3 -0.03 0.03 0.09 -0.04 1.41 1.47 1ngkG1 GLN 25 H -0.18 0.55 -0.16 -0.55 8.47 8.14 1ngkG1 GLN 25 HA -0.12 0.02 0.56 -0.75 4.36 4.07 1ngkG1 GLN 25 HB2 -0.28 0.21 0.24 -0.04 2.15 2.28 1ngkG1 GLN 25 HB3 -0.18 -0.13 0.04 -0.04 2.02 1.72 1ngkG1 GLN 25 HG2 -0.08 0.19 0.07 -0.04 2.40 2.55 1ngkG1 GLN 25 HG3 -0.07 0.00 0.10 -0.04 2.39 2.38 1ngkG1 GLN 25 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1ngkG1 GLN 25 HE22 -0.05 0.05 -0.06 -0.04 7.69 7.59 1ngkG1 VAL 26 H -0.57 0.62 -0.05 -0.55 8.24 7.69 1ngkG1 VAL 26 HA -0.39 -0.08 0.33 -0.75 4.13 3.24 1ngkG1 VAL 26 HB -0.71 0.18 0.15 -0.04 2.12 1.70 1ngkG1 VAL 26 HG13 -0.64 -0.03 -0.21 -0.04 0.97 0.05 1ngkG1 VAL 26 HG23 -1.55 0.03 -0.05 -0.04 0.95 -0.65 1ngkG1 ALA 27 H -0.18 0.36 -0.46 -0.55 8.40 7.58 1ngkG1 ALA 27 HA -0.07 0.05 0.47 -0.75 4.34 4.03 1ngkG1 ALA 27 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1ngkG1 GLU 28 H -0.10 0.40 -0.25 -0.55 8.60 8.11 1ngkG1 GLU 28 HA -0.04 0.12 0.72 -0.75 4.29 4.34 1ngkG1 GLU 28 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 1ngkG1 GLU 28 HB3 -0.04 -0.09 0.17 -0.04 1.99 2.00 1ngkG1 GLU 28 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1ngkG1 GLU 28 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.26 1ngkG1 ASP 29 H -0.08 0.33 -0.49 -0.55 8.40 7.61 1ngkG1 ASP 29 HA -0.03 0.09 0.77 -0.75 4.63 4.70 1ngkG1 ASP 29 HB2 -0.10 0.20 0.01 -0.04 2.71 2.78 1ngkG1 ASP 29 HB3 -0.07 0.02 0.20 -0.04 2.70 2.80 1ngkG1 GLU 30 H -0.00 0.21 0.18 -0.55 8.60 8.43 1ngkG1 GLU 30 HA 0.01 0.13 0.31 -0.75 4.29 3.98 1ngkG1 GLU 30 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1ngkG1 GLU 30 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1ngkG1 GLU 30 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 1ngkG1 GLU 30 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45 1ngkG1 VAL 31 H 0.02 -0.01 -0.25 -0.55 8.24 7.46 1ngkG1 VAL 31 HA 0.04 0.19 0.62 -0.75 4.13 4.23 1ngkG1 VAL 31 HB 0.06 -0.05 0.08 -0.04 2.12 2.16 1ngkG1 VAL 31 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 1ngkG1 VAL 31 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 1ngkG1 LEU 32 H 0.03 0.05 -0.07 -0.55 8.37 7.84 1ngkG1 LEU 32 HA 0.13 0.09 0.31 -0.75 4.35 4.13 1ngkG1 LEU 32 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1ngkG1 LEU 32 HB3 0.20 0.02 0.04 -0.04 1.64 1.86 1ngkG1 LEU 32 HG 0.10 -0.13 -0.05 -0.04 1.64 1.52 1ngkG1 LEU 32 HD13 0.10 0.01 -0.19 -0.04 0.93 0.81 1ngkG1 LEU 32 HD23 0.24 0.04 -0.05 -0.04 0.89 1.08 1ngkG1 ARG 33 H 0.02 0.54 -0.00 -0.55 8.46 8.46 1ngkG1 ARG 33 HA 0.04 0.01 0.36 -0.75 4.34 3.99 1ngkG1 ARG 33 HB2 0.02 -0.06 0.11 -0.04 1.90 1.92 1ngkG1 ARG 33 HB3 -0.02 0.10 0.18 -0.04 1.80 2.02 1ngkG1 ARG 33 HG2 0.01 0.40 0.04 -0.04 1.67 2.08 1ngkG1 ARG 33 HG3 0.02 -0.06 -0.17 -0.04 1.67 1.43 1ngkG1 ARG 33 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1ngkG1 ARG 33 HD3 -0.01 -0.01 -0.32 -0.04 3.22 2.84 1ngkG1 ARG 34 H 0.07 0.14 -0.75 -0.55 8.46 7.37 1ngkG1 ARG 34 HA 0.07 0.11 0.58 -0.75 4.34 4.34 1ngkG1 ARG 34 HB2 0.05 0.06 0.00 -0.04 1.90 1.97 1ngkG1 ARG 34 HB3 0.06 0.02 -0.04 -0.04 1.80 1.80 1ngkG1 ARG 34 HG2 0.05 -0.05 0.03 -0.04 1.67 1.66 1ngkG1 ARG 34 HG3 0.05 -0.00 0.09 -0.04 1.67 1.77 1ngkG1 ARG 34 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 1ngkG1 ARG 34 HD3 0.03 0.05 -0.01 -0.04 3.22 3.25 1ngkG1 VAL 35 H 0.12 0.42 -0.13 -0.55 8.24 8.10 1ngkG1 VAL 35 HA 0.07 0.13 0.74 -0.75 4.13 4.32 1ngkG1 VAL 35 HB 0.02 0.01 0.12 -0.04 2.12 2.22 1ngkG1 VAL 35 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 1ngkG1 VAL 35 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1ngkG1 TYR 36 H 0.29 0.32 0.00 -0.55 8.29 8.36 1ngkG1 TYR 36 HA -0.08 0.11 0.48 -0.75 4.56 4.32 1ngkG1 TYR 36 HB2 0.05 0.04 0.03 -0.04 3.06 3.15 1ngkG1 TYR 36 HB3 0.11 -0.01 -0.12 -0.04 2.98 2.91 1ngkG1 TYR 36 HD2 0.12 0.08 -0.02 -0.04 7.15 7.29 1ngkG1 TYR 36 HE2 0.27 -0.04 -0.06 -0.04 6.85 6.98 1ngkG1 PRO 37 HA 0.11 0.04 0.48 -0.51 4.44 4.56 1ngkG1 PRO 37 HB2 0.12 -0.09 0.07 -0.04 2.28 2.34 1ngkG1 PRO 37 HB3 0.11 0.01 0.05 -0.04 2.02 2.15 1ngkG1 PRO 37 HG2 0.21 0.02 0.07 -0.04 2.03 2.29 1ngkG1 PRO 37 HG3 0.22 0.09 0.09 -0.04 2.03 2.39 1ngkG1 PRO 37 HD2 0.03 0.01 0.21 -0.04 3.68 3.88 1ngkG1 PRO 37 HD3 0.13 0.48 0.27 -0.04 3.65 4.49 1ngkG1 GLU 38 H 0.08 0.18 0.20 -0.55 8.60 8.51 1ngkG1 GLU 38 HA 0.08 0.12 0.24 -0.75 4.29 3.98 1ngkG1 GLU 38 HB2 0.04 -0.02 0.16 -0.04 2.09 2.23 1ngkG1 GLU 38 HB3 0.06 0.19 0.16 -0.04 1.99 2.37 1ngkG1 GLU 38 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1ngkG1 GLU 38 HG3 0.05 -0.06 0.07 -0.04 2.34 2.36 1ngkG1 ASP 39 H 0.06 0.09 -0.41 -0.55 8.40 7.60 1ngkG1 ASP 39 HA 0.03 0.18 0.70 -0.75 4.63 4.79 1ngkG1 ASP 39 HB2 0.03 0.02 0.15 -0.04 2.71 2.86 1ngkG1 ASP 39 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 1ngkG1 ASP 40 H 0.06 0.33 -0.34 -0.55 8.40 7.90 1ngkG1 ASP 40 HA 0.03 0.12 0.78 -0.75 4.63 4.80 1ngkG1 ASP 40 HB2 0.06 0.01 -0.35 -0.04 2.71 2.39 1ngkG1 ASP 40 HB3 0.08 0.14 -0.03 -0.04 2.70 2.85 1ngkG1 LEU 41 H 0.02 0.23 -0.02 -0.55 8.37 8.06 1ngkG1 LEU 41 HA -0.02 0.12 0.25 -0.75 4.35 3.95 1ngkG1 LEU 41 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.63 1ngkG1 LEU 41 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 1ngkG1 LEU 41 HG 0.05 -0.03 0.01 -0.04 1.64 1.63 1ngkG1 LEU 41 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1ngkG1 LEU 41 HD23 0.12 0.03 -0.11 -0.04 0.89 0.89 1ngkG1 ALA 42 H -0.04 0.12 -0.18 -0.55 8.40 7.75 1ngkG1 ALA 42 HA -0.11 0.13 0.54 -0.75 4.34 4.14 1ngkG1 ALA 42 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1ngkG1 GLY 43 H -0.01 0.14 -0.15 -0.55 8.43 7.86 1ngkG1 GLY 43 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 1ngkG1 GLY 43 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 1ngkG1 ALA 44 H -0.03 0.39 -0.25 -0.55 8.40 7.96 1ngkG1 ALA 44 HA 0.12 0.07 0.45 -0.75 4.34 4.22 1ngkG1 ALA 44 HB3 0.14 0.05 0.04 -0.04 1.41 1.59 1ngkG1 GLU 45 H -0.38 0.49 -0.14 -0.55 8.60 8.02 1ngkG1 GLU 45 HA -0.21 0.03 0.38 -0.75 4.29 3.74 1ngkG1 GLU 45 HB2 -0.65 0.09 0.16 -0.04 2.09 1.65 1ngkG1 GLU 45 HB3 -0.18 0.08 0.19 -0.04 1.99 2.04 1ngkG1 GLU 45 HG2 0.04 -0.07 -0.23 -0.04 2.34 2.05 1ngkG1 GLU 45 HG3 0.11 0.08 -0.08 -0.04 2.34 2.40 1ngkG1 GLU 46 H -0.02 0.51 -0.20 -0.55 8.60 8.35 1ngkG1 GLU 46 HA 0.09 -0.01 0.35 -0.75 4.29 3.96 1ngkG1 GLU 46 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1ngkG1 GLU 46 HB3 0.05 0.11 0.11 -0.04 1.99 2.21 1ngkG1 GLU 46 HG2 0.08 0.00 -0.24 -0.04 2.34 2.15 1ngkG1 GLU 46 HG3 0.08 -0.07 0.02 -0.04 2.34 2.32 1ngkG1 ARG 47 H 0.11 0.51 -0.22 -0.55 8.46 8.31 1ngkG1 ARG 47 HA 0.23 -0.01 0.46 -0.75 4.34 4.27 1ngkG1 ARG 47 HB2 0.17 0.13 0.16 -0.04 1.90 2.32 1ngkG1 ARG 47 HB3 0.27 -0.01 -0.01 -0.04 1.80 2.01 1ngkG1 ARG 47 HG2 0.12 -0.07 0.01 -0.04 1.67 1.69 1ngkG1 ARG 47 HG3 0.09 0.09 0.06 -0.04 1.67 1.87 1ngkG1 ARG 47 HD2 0.12 0.02 -0.02 -0.04 3.22 3.30 1ngkG1 ARG 47 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 1ngkG1 LEU 48 H 0.24 0.54 -0.14 -0.55 8.37 8.47 1ngkG1 LEU 48 HA 0.28 0.03 0.48 -0.75 4.35 4.38 1ngkG1 LEU 48 HB2 0.39 0.05 0.08 -0.04 1.64 2.11 1ngkG1 LEU 48 HB3 0.38 0.13 0.13 -0.04 1.64 2.24 1ngkG1 LEU 48 HG 0.29 -0.04 -0.22 -0.04 1.64 1.63 1ngkG1 LEU 48 HD13 0.34 -0.02 0.01 -0.04 0.93 1.22 1ngkG1 LEU 48 HD23 0.28 0.00 -0.04 -0.04 0.89 1.09 1ngkG1 ARG 49 H 0.21 0.60 -0.12 -0.55 8.46 8.60 1ngkG1 ARG 49 HA 0.24 0.02 0.47 -0.75 4.34 4.31 1ngkG1 ARG 49 HB2 0.18 0.08 0.08 -0.04 1.90 2.19 1ngkG1 ARG 49 HB3 0.15 0.12 0.14 -0.04 1.80 2.17 1ngkG1 ARG 49 HG2 0.17 -0.07 -0.23 -0.04 1.67 1.50 1ngkG1 ARG 49 HG3 0.22 0.00 -0.18 -0.04 1.67 1.67 1ngkG1 ARG 49 HD2 0.14 -0.04 -0.07 -0.04 3.22 3.21 1ngkG1 ARG 49 HD3 0.13 0.03 -0.04 -0.04 3.22 3.29 1ngkG1 MET 50 H 0.20 0.70 -0.09 -0.55 8.47 8.73 1ngkG1 MET 50 HA 0.12 -0.04 0.33 -0.75 4.52 4.17 1ngkG1 MET 50 HB2 0.34 0.17 0.15 -0.04 2.15 2.76 1ngkG1 MET 50 HB3 0.25 -0.17 -0.02 -0.04 2.03 2.05 1ngkG1 MET 50 HG2 0.11 -0.11 -0.00 -0.04 2.63 2.59 1ngkG1 MET 50 HG3 0.14 0.26 0.09 -0.04 2.56 3.01 1ngkG1 MET 50 HE3 0.06 -0.04 -0.14 -0.04 2.10 1.94 1ngkG1 PHE 51 H 0.26 0.65 -0.18 -0.55 8.34 8.52 1ngkG1 PHE 51 HA -0.44 -0.05 0.39 -0.75 4.62 3.76 1ngkG1 PHE 51 HB2 -0.86 0.05 0.09 -0.04 3.15 2.40 1ngkG1 PHE 51 HB3 -0.12 0.10 0.17 -0.04 3.06 3.18 1ngkG1 PHE 51 HD2 -0.46 0.04 -0.06 -0.04 7.28 6.75 1ngkG1 PHE 51 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.22 1ngkG1 PHE 51 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.15 1ngkG1 LEU 52 H 0.16 0.63 -0.16 -0.55 8.37 8.46 1ngkG1 LEU 52 HA -0.14 -0.01 0.35 -0.75 4.35 3.81 1ngkG1 LEU 52 HB2 0.24 0.12 0.16 -0.04 1.64 2.12 1ngkG1 LEU 52 HB3 0.36 -0.07 -0.01 -0.04 1.64 1.87 1ngkG1 LEU 52 HG 0.41 0.12 0.06 -0.04 1.64 2.19 1ngkG1 LEU 52 HD13 0.34 -0.01 -0.06 -0.04 0.93 1.16 1ngkG1 LEU 52 HD23 0.47 -0.02 -0.04 -0.04 0.89 1.26 1ngkG1 GLU 53 H -0.08 0.67 -0.11 -0.55 8.60 8.53 1ngkG1 GLU 53 HA -0.44 -0.03 0.45 -0.75 4.29 3.51 1ngkG1 GLU 53 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 1ngkG1 GLU 53 HB3 -0.16 -0.12 0.00 -0.04 1.99 1.66 1ngkG1 GLU 53 HG2 0.19 -0.09 -0.02 -0.04 2.34 2.38 1ngkG1 GLU 53 HG3 0.09 0.32 -0.01 -0.04 2.34 2.70 1ngkG1 GLN 54 H -0.18 0.53 -0.19 -0.55 8.47 8.09 1ngkG1 GLN 54 HA -0.21 0.12 0.26 -0.75 4.36 3.78 1ngkG1 GLN 54 HB2 -0.04 -0.05 0.17 -0.04 2.15 2.19 1ngkG1 GLN 54 HB3 -0.21 0.12 0.21 -0.04 2.02 2.10 1ngkG1 GLN 54 HG2 -0.17 0.04 -0.28 -0.04 2.40 1.95 1ngkG1 GLN 54 HG3 -0.09 -0.02 -0.02 -0.04 2.39 2.22 1ngkG1 GLN 54 HE21 0.26 0.03 -0.05 -0.04 6.97 7.17 1ngkG1 GLN 54 HE22 0.01 0.05 -0.05 -0.04 7.69 7.66 1ngkG1 TYR 55 H -0.51 0.76 0.07 -0.55 8.29 8.06 1ngkG1 TYR 55 HA -0.57 -0.01 0.35 -0.75 4.56 3.58 1ngkG1 TYR 55 HB2 -1.26 0.03 0.10 -0.04 3.06 1.89 1ngkG1 TYR 55 HB3 -0.93 0.05 0.09 -0.04 2.98 2.15 1ngkG1 TYR 55 HD2 -1.79 -0.00 -0.12 -0.04 7.15 5.20 1ngkG1 TYR 55 HE2 -1.26 -0.02 -0.03 -0.04 6.85 5.51 1ngkG1 TRP 56 H -0.13 0.42 -0.39 -0.55 7.97 7.33 1ngkG1 TRP 56 HA -0.23 0.14 0.63 -0.75 4.62 4.40 1ngkG1 TRP 56 HB2 -0.07 0.12 0.07 -0.04 3.23 3.31 1ngkG1 TRP 56 HB3 0.32 -0.18 0.10 -0.04 3.23 3.43 1ngkG1 TRP 56 HD1 -0.03 0.22 0.04 -0.04 7.22 7.41 1ngkG1 TRP 56 HE1 0.06 -0.00 -0.03 -0.04 10.20 10.19 1ngkG1 TRP 56 HE3 -0.76 -0.09 0.04 -0.04 7.59 6.75 1ngkG1 TRP 56 HZ2 -0.09 0.03 0.02 -0.04 7.44 7.37 1ngkG1 TRP 56 HZ3 -0.63 -0.03 -0.03 -0.04 7.13 6.40 1ngkG1 TRP 56 HH2 -0.18 0.07 -0.14 -0.04 7.19 6.89 1ngkG1 GLY 57 H -0.18 0.60 -0.34 -0.55 8.43 7.96 1ngkG1 GLY 57 HA2 -0.12 0.09 0.30 -0.51 4.01 3.77 1ngkG1 GLY 57 HA3 0.02 -0.07 0.61 -0.51 4.01 4.07 1ngkG1 GLY 58 H -0.36 0.61 0.10 -0.55 8.43 8.24 1ngkG1 GLY 58 HA2 -0.83 0.03 0.63 -0.51 4.01 3.32 1ngkG1 GLY 58 HA3 -1.60 -0.01 0.30 -0.51 4.01 2.19 1ngkG1 PRO 59 HA -0.10 0.07 0.41 -0.51 4.44 4.30 1ngkG1 PRO 59 HB2 -0.04 -0.05 0.04 -0.04 2.28 2.19 1ngkG1 PRO 59 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1ngkG1 PRO 59 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1ngkG1 PRO 59 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1ngkG1 PRO 59 HD2 -0.35 0.08 0.10 -0.04 3.68 3.47 1ngkG1 PRO 59 HD3 -0.60 0.09 0.17 -0.04 3.65 3.27 1ngkG1 ARG 60 H -0.05 0.18 0.14 -0.55 8.46 8.17 1ngkG1 ARG 60 HA -0.03 0.18 0.64 -0.75 4.34 4.38 1ngkG1 ARG 60 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1ngkG1 ARG 60 HB3 -0.01 -0.03 0.18 -0.04 1.80 1.90 1ngkG1 ARG 60 HG2 -0.07 0.08 -0.04 -0.04 1.67 1.61 1ngkG1 ARG 60 HG3 -0.06 0.06 0.01 -0.04 1.67 1.63 1ngkG1 ARG 60 HD2 -0.05 0.05 -0.00 -0.04 3.22 3.18 1ngkG1 ARG 60 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 1ngkG1 THR 61 H 0.00 0.11 -0.57 -0.55 8.28 7.27 1ngkG1 THR 61 HA 0.01 0.08 0.34 -0.75 4.39 4.07 1ngkG1 THR 61 HB 0.05 0.03 -0.02 -0.04 4.32 4.35 1ngkG1 THR 61 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1ngkG1 TYR 62 H 0.15 0.19 -0.26 -0.55 8.29 7.82 1ngkG1 TYR 62 HA 0.06 0.06 0.27 -0.75 4.56 4.19 1ngkG1 TYR 62 HB2 0.08 0.02 -0.31 -0.04 3.06 2.81 1ngkG1 TYR 62 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.95 1ngkG1 TYR 62 HD2 0.16 -0.02 -0.18 -0.04 7.15 7.07 1ngkG1 TYR 62 HE2 0.15 0.03 -0.14 -0.04 6.85 6.84 1ngkG1 SER 63 H 0.16 0.12 -0.27 -0.55 8.46 7.93 1ngkG1 SER 63 HA 0.09 0.31 0.22 -0.75 4.49 4.36 1ngkG1 SER 63 HB2 0.07 -0.03 -0.06 -0.04 3.95 3.90 1ngkG1 SER 63 HB3 0.14 -0.03 0.02 -0.04 3.93 4.03 1ngkG1 GLU 64 H -0.00 0.27 -0.21 -0.55 8.60 8.11 1ngkG1 GLU 64 HA -0.04 0.03 0.43 -0.75 4.29 3.96 1ngkG1 GLU 64 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 1ngkG1 GLU 64 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1ngkG1 GLU 64 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1ngkG1 GLU 64 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1ngkG1 GLN 65 H -0.09 0.48 -0.11 -0.55 8.47 8.21 1ngkG1 GLN 65 HA -0.06 0.06 0.46 -0.75 4.36 4.06 1ngkG1 GLN 65 HB2 -0.12 0.05 0.08 -0.04 2.15 2.12 1ngkG1 GLN 65 HB3 -0.08 -0.03 -0.02 -0.04 2.02 1.85 1ngkG1 GLN 65 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.32 1ngkG1 GLN 65 HG3 -0.02 -0.07 -0.05 -0.04 2.39 2.22 1ngkG1 GLN 65 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1ngkG1 GLN 65 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1ngkG1 ARG 66 H -0.27 0.51 0.00 -0.55 8.46 8.15 1ngkG1 ARG 66 HA -0.16 0.14 0.78 -0.75 4.34 4.35 1ngkG1 ARG 66 HB2 -1.16 0.11 -0.06 -0.04 1.90 0.74 1ngkG1 ARG 66 HB3 -0.33 -0.00 0.02 -0.04 1.80 1.44 1ngkG1 ARG 66 HG2 -0.47 -0.07 -0.09 -0.04 1.67 1.00 1ngkG1 ARG 66 HG3 -0.53 -0.06 -0.04 -0.04 1.67 1.00 1ngkG1 ARG 66 HD2 -0.13 0.16 -0.26 -0.04 3.22 2.96 1ngkG1 ARG 66 HD3 -0.08 -0.08 -0.11 -0.04 3.22 2.91 1ngkG1 GLY 67 H -0.13 0.30 -0.07 -0.55 8.43 7.98 1ngkG1 GLY 67 HA2 -0.10 0.05 0.34 -0.51 4.01 3.79 1ngkG1 GLY 67 HA3 -0.08 0.05 0.58 -0.51 4.01 4.05 1ngkG1 HIS 68 H -0.18 0.04 0.12 -0.55 8.41 7.84 1ngkG1 HIS 68 HA 0.12 0.04 0.48 -0.75 4.63 4.52 1ngkG1 HIS 68 HB2 0.04 0.02 0.08 -0.04 3.26 3.37 1ngkG1 HIS 68 HB3 0.06 -0.07 0.05 -0.04 3.20 3.20 1ngkG1 HIS 68 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 1ngkG1 HIS 68 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1ngkG1 PRO 69 HA 0.42 0.17 0.26 -0.51 4.44 4.78 1ngkG1 PRO 69 HB2 0.09 -0.13 0.05 -0.04 2.28 2.25 1ngkG1 PRO 69 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1ngkG1 PRO 69 HG2 0.30 0.03 0.07 -0.04 2.03 2.38 1ngkG1 PRO 69 HG3 0.39 0.07 0.05 -0.04 2.03 2.51 1ngkG1 PRO 69 HD2 0.17 0.03 0.19 -0.04 3.68 4.02 1ngkG1 PRO 69 HD3 0.29 0.13 0.22 -0.04 3.65 4.25 1ngkG1 ARG 70 H 0.11 0.06 -0.18 -0.55 8.46 7.90 1ngkG1 ARG 70 HA 0.04 -0.03 0.29 -0.75 4.34 3.88 1ngkG1 ARG 70 HB2 0.07 0.29 -0.22 -0.04 1.90 2.00 1ngkG1 ARG 70 HB3 0.04 -0.11 0.16 -0.04 1.80 1.85 1ngkG1 ARG 70 HG2 0.07 -0.05 -0.01 -0.04 1.67 1.64 1ngkG1 ARG 70 HG3 0.13 -0.04 -0.25 -0.04 1.67 1.46 1ngkG1 ARG 70 HD2 0.07 -0.05 -0.02 -0.04 3.22 3.18 1ngkG1 ARG 70 HD3 0.06 0.17 -0.07 -0.04 3.22 3.34 1ngkG1 LEU 71 H -0.01 0.05 -0.22 -0.55 8.37 7.64 1ngkG1 LEU 71 HA 0.06 0.19 0.24 -0.75 4.35 4.08 1ngkG1 LEU 71 HB2 -0.12 -0.03 0.01 -0.04 1.64 1.46 1ngkG1 LEU 71 HB3 -0.13 0.07 -0.04 -0.04 1.64 1.50 1ngkG1 LEU 71 HG -0.19 -0.11 -0.07 -0.04 1.64 1.22 1ngkG1 LEU 71 HD13 -0.50 0.01 -0.06 -0.04 0.93 0.34 1ngkG1 LEU 71 HD23 -0.35 0.06 -0.10 -0.04 0.89 0.46 1ngkG1 ARG 72 H -0.02 0.01 -0.19 -0.55 8.46 7.71 1ngkG1 ARG 72 HA -0.03 0.17 0.42 -0.75 4.34 4.16 1ngkG1 ARG 72 HB2 -0.05 0.05 0.07 -0.04 1.90 1.93 1ngkG1 ARG 72 HB3 -0.02 -0.11 0.05 -0.04 1.80 1.68 1ngkG1 ARG 72 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 1ngkG1 ARG 72 HG3 -0.04 0.10 -0.00 -0.04 1.67 1.68 1ngkG1 ARG 72 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 1ngkG1 ARG 72 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.07 1ngkG1 MET 73 H 0.02 0.06 -0.20 -0.55 8.47 7.80 1ngkG1 MET 73 HA -0.00 0.09 0.50 -0.75 4.52 4.34 1ngkG1 MET 73 HB2 0.01 0.03 0.12 -0.04 2.15 2.28 1ngkG1 MET 73 HB3 -0.00 0.03 0.03 -0.04 2.03 2.05 1ngkG1 MET 73 HG2 -0.00 -0.08 0.00 -0.04 2.63 2.51 1ngkG1 MET 73 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 1ngkG1 MET 73 HE3 -0.02 0.01 0.04 -0.04 2.10 2.08 1ngkG1 ARG 74 H 0.05 0.46 -0.12 -0.55 8.46 8.29 1ngkG1 ARG 74 HA -0.01 0.06 0.60 -0.75 4.34 4.23 1ngkG1 ARG 74 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 1ngkG1 ARG 74 HB3 -0.09 -0.06 0.02 -0.04 1.80 1.62 1ngkG1 ARG 74 HG2 0.01 -0.07 0.05 -0.04 1.67 1.63 1ngkG1 ARG 74 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 1ngkG1 ARG 74 HD2 0.07 0.29 0.00 -0.04 3.22 3.55 1ngkG1 ARG 74 HD3 0.09 -0.10 -0.01 -0.04 3.22 3.16 1ngkG1 HIS 75 H 0.17 0.41 -0.28 -0.55 8.41 8.16 1ngkG1 HIS 75 HA 0.32 0.12 0.87 -0.75 4.63 5.18 1ngkG1 HIS 75 HB2 -0.03 0.10 0.11 -0.04 3.26 3.41 1ngkG1 HIS 75 HB3 0.04 -0.04 0.14 -0.04 3.20 3.29 1ngkG1 HIS 75 HD2 -0.15 -0.05 -0.04 -0.04 6.97 6.69 1ngkG1 HIS 75 HE1 -0.17 -0.08 -0.07 -0.04 7.75 7.38 1ngkG1 ALA 76 H 0.01 0.20 -0.31 -0.55 8.40 7.76 1ngkG1 ALA 76 HA -0.02 0.05 0.42 -0.75 4.34 4.03 1ngkG1 ALA 76 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1ngkG1 PRO 77 HA -0.29 0.01 0.46 -0.51 4.44 4.11 1ngkG1 PRO 77 HB2 -1.62 0.04 -0.06 -0.04 2.28 0.60 1ngkG1 PRO 77 HB3 -0.51 -0.05 0.09 -0.04 2.02 1.51 1ngkG1 PRO 77 HG2 -0.30 0.04 0.03 -0.04 2.03 1.76 1ngkG1 PRO 77 HG3 -0.23 -0.03 0.02 -0.04 2.03 1.75 1ngkG1 PRO 77 HD2 -0.25 0.20 -0.42 -0.04 3.68 3.17 1ngkG1 PRO 77 HD3 -0.13 0.20 -0.03 -0.04 3.65 3.64 1ngkG1 PHE 78 H -0.14 0.58 -0.54 -0.55 8.34 7.68 1ngkG1 PHE 78 HA -0.01 0.11 0.87 -0.75 4.62 4.83 1ngkG1 PHE 78 HB2 -0.02 0.04 -0.03 -0.04 3.15 3.10 1ngkG1 PHE 78 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.88 1ngkG1 PHE 78 HD2 -0.06 0.05 0.00 -0.04 7.28 7.24 1ngkG1 PHE 78 HE2 -0.11 0.09 0.04 -0.04 7.38 7.36 1ngkG1 PHE 78 HZ -0.06 -0.06 -0.00 -0.04 7.32 7.15 1ngkG1 ARG 79 H 0.13 0.14 0.09 -0.55 8.46 8.27 1ngkG1 ARG 79 HA 0.02 0.16 0.67 -0.75 4.34 4.44 1ngkG1 ARG 79 HB2 0.08 -0.03 0.19 -0.04 1.90 2.10 1ngkG1 ARG 79 HB3 0.04 0.04 0.03 -0.04 1.80 1.87 1ngkG1 ARG 79 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.67 1ngkG1 ARG 79 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 1ngkG1 ARG 79 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1ngkG1 ARG 79 HD3 0.11 -0.03 0.02 -0.04 3.22 3.28 1ngkG1 ILE 80 H 0.01 0.37 0.07 -0.55 8.25 8.15 1ngkG1 ILE 80 HA 0.03 0.05 0.83 -0.75 4.18 4.33 1ngkG1 ILE 80 HB -0.04 0.13 0.24 -0.04 1.89 2.18 1ngkG1 ILE 80 HG12 0.02 -0.08 -0.17 -0.04 1.49 1.22 1ngkG1 ILE 80 HG13 0.10 0.04 -0.37 -0.04 1.21 0.94 1ngkG1 ILE 80 HG23 -0.08 -0.04 -0.19 -0.04 0.93 0.59 1ngkG1 ILE 80 HD13 0.04 0.03 -0.03 -0.04 0.88 0.88 1ngkG1 SER 81 H 0.03 0.12 0.10 -0.55 8.46 8.16 1ngkG1 SER 81 HA -0.02 0.45 0.88 -0.75 4.49 5.04 1ngkG1 SER 81 HB2 0.02 0.16 -0.14 -0.04 3.95 3.95 1ngkG1 SER 81 HB3 0.02 0.11 -0.19 -0.04 3.93 3.83 1ngkG1 LEU 82 H 0.03 0.30 0.14 -0.55 8.37 8.29 1ngkG1 LEU 82 HA 0.05 0.11 0.46 -0.75 4.35 4.22 1ngkG1 LEU 82 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 1ngkG1 LEU 82 HB3 0.05 0.02 -0.03 -0.04 1.64 1.64 1ngkG1 LEU 82 HG 0.05 0.01 0.06 -0.04 1.64 1.72 1ngkG1 LEU 82 HD13 0.08 0.02 0.02 -0.04 0.93 1.02 1ngkG1 LEU 82 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1ngkG1 ILE 83 H 0.06 0.07 -0.31 -0.55 8.25 7.51 1ngkG1 ILE 83 HA 0.06 0.11 0.40 -0.75 4.18 3.99 1ngkG1 ILE 83 HB 0.07 -0.04 0.06 -0.04 1.89 1.93 1ngkG1 ILE 83 HG12 0.06 -0.07 0.02 -0.04 1.49 1.45 1ngkG1 ILE 83 HG13 0.08 0.02 0.04 -0.04 1.21 1.30 1ngkG1 ILE 83 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 1ngkG1 ILE 83 HD13 0.05 0.03 0.01 -0.04 0.88 0.92 1ngkG1 GLU 84 H 0.06 0.07 -0.13 -0.55 8.60 8.05 1ngkG1 GLU 84 HA 0.11 0.03 0.52 -0.75 4.29 4.19 1ngkG1 GLU 84 HB2 0.05 0.01 0.17 -0.04 2.09 2.27 1ngkG1 GLU 84 HB3 0.08 0.06 -0.03 -0.04 1.99 2.06 1ngkG1 GLU 84 HG2 0.07 0.19 0.05 -0.04 2.34 2.61 1ngkG1 GLU 84 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.35 1ngkG1 ARG 85 H 0.05 0.58 -0.11 -0.55 8.46 8.43 1ngkG1 ARG 85 HA 0.05 0.07 0.38 -0.75 4.34 4.09 1ngkG1 ARG 85 HB2 0.00 0.09 -0.04 -0.04 1.90 1.90 1ngkG1 ARG 85 HB3 0.06 -0.02 0.10 -0.04 1.80 1.90 1ngkG1 ARG 85 HG2 0.08 -0.06 -0.26 -0.04 1.67 1.39 1ngkG1 ARG 85 HG3 -0.02 0.07 -0.39 -0.04 1.67 1.30 1ngkG1 ARG 85 HD2 0.13 0.00 -0.12 -0.04 3.22 3.19 1ngkG1 ARG 85 HD3 0.18 0.04 -0.07 -0.04 3.22 3.32 1ngkG1 ASP 86 H 0.09 0.67 -0.15 -0.55 8.40 8.46 1ngkG1 ASP 86 HA 0.12 0.02 0.34 -0.75 4.63 4.35 1ngkG1 ASP 86 HB2 0.07 0.10 0.17 -0.04 2.71 3.01 1ngkG1 ASP 86 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.66 1ngkG1 ALA 87 H 0.12 0.52 -0.12 -0.55 8.40 8.38 1ngkG1 ALA 87 HA 0.08 0.01 0.54 -0.75 4.34 4.22 1ngkG1 ALA 87 HB3 0.09 -0.00 0.11 -0.04 1.41 1.58 1ngkG1 TRP 88 H 0.35 0.72 -0.14 -0.55 7.97 8.35 1ngkG1 TRP 88 HA 0.21 -0.02 0.40 -0.75 4.62 4.46 1ngkG1 TRP 88 HB2 0.11 0.09 0.11 -0.04 3.23 3.50 1ngkG1 TRP 88 HB3 0.08 0.14 0.13 -0.04 3.23 3.54 1ngkG1 TRP 88 HD1 0.33 -0.00 -0.03 -0.04 7.22 7.48 1ngkG1 TRP 88 HE1 0.25 0.00 -0.06 -0.04 10.20 10.36 1ngkG1 TRP 88 HE3 0.02 0.06 -0.37 -0.04 7.59 7.26 1ngkG1 TRP 88 HZ2 -0.23 -0.00 -0.06 -0.04 7.44 7.10 1ngkG1 TRP 88 HZ3 -0.10 -0.02 -0.11 -0.04 7.13 6.86 1ngkG1 TRP 88 HH2 -0.16 -0.02 -0.06 -0.04 7.19 6.92 1ngkG1 LEU 89 H 0.39 0.52 -0.22 -0.55 8.37 8.51 1ngkG1 LEU 89 HA 0.33 0.01 0.37 -0.75 4.35 4.30 1ngkG1 LEU 89 HB2 0.25 0.10 0.12 -0.04 1.64 2.07 1ngkG1 LEU 89 HB3 0.37 -0.05 -0.01 -0.04 1.64 1.91 1ngkG1 LEU 89 HG 0.47 0.05 -0.01 -0.04 1.64 2.11 1ngkG1 LEU 89 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 1ngkG1 LEU 89 HD23 0.34 0.01 -0.16 -0.04 0.89 1.04 1ngkG1 ARG 90 H 0.15 0.53 -0.13 -0.55 8.46 8.46 1ngkG1 ARG 90 HA 0.09 0.02 0.45 -0.75 4.34 4.13 1ngkG1 ARG 90 HB2 0.07 0.17 0.25 -0.04 1.90 2.35 1ngkG1 ARG 90 HB3 0.03 -0.00 0.02 -0.04 1.80 1.80 1ngkG1 ARG 90 HG2 0.01 -0.03 0.03 -0.04 1.67 1.65 1ngkG1 ARG 90 HG3 0.02 -0.00 0.04 -0.04 1.67 1.69 1ngkG1 ARG 90 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1ngkG1 ARG 90 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ngkG1 CYS 91 H 0.02 0.52 -0.09 -0.55 8.50 8.41 1ngkG1 CYS 91 HA -0.05 0.02 0.43 -0.75 4.58 4.23 1ngkG1 CYS 91 HB2 -0.14 0.16 0.13 -0.04 2.97 3.08 1ngkG1 CYS 91 HB3 -0.39 0.02 0.00 -0.04 2.97 2.56 1ngkG1 MET 92 H -0.06 0.53 -0.14 -0.55 8.47 8.26 1ngkG1 MET 92 HA -0.07 0.00 0.50 -0.75 4.52 4.19 1ngkG1 MET 92 HB2 -1.21 0.07 0.09 -0.04 2.15 1.07 1ngkG1 MET 92 HB3 -0.32 0.06 0.10 -0.04 2.03 1.83 1ngkG1 MET 92 HG2 -0.38 -0.00 -0.05 -0.04 2.63 2.16 1ngkG1 MET 92 HG3 -0.24 -0.02 -0.13 -0.04 2.56 2.12 1ngkG1 MET 92 HE3 -1.05 0.00 -0.06 -0.04 2.10 0.95 1ngkG1 HIS 93 H 0.11 0.72 -0.14 -0.55 8.41 8.55 1ngkG1 HIS 93 HA -0.00 -0.02 0.48 -0.75 4.63 4.33 1ngkG1 HIS 93 HB2 0.01 0.18 0.23 -0.04 3.26 3.65 1ngkG1 HIS 93 HB3 0.01 -0.06 -0.01 -0.04 3.20 3.10 1ngkG1 HIS 93 HD2 0.07 0.14 -0.04 -0.04 6.97 7.09 1ngkG1 HIS 93 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 1ngkG1 THR 94 H 0.06 0.47 -0.21 -0.55 8.28 8.05 1ngkG1 THR 94 HA 0.03 0.01 0.47 -0.75 4.39 4.14 1ngkG1 THR 94 HB -0.01 0.16 0.17 -0.04 4.32 4.61 1ngkG1 THR 94 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1ngkG1 ALA 95 H 0.01 0.51 -0.12 -0.55 8.40 8.24 1ngkG1 ALA 95 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1ngkG1 ALA 95 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1ngkG1 VAL 96 H -0.05 0.65 -0.11 -0.55 8.24 8.19 1ngkG1 VAL 96 HA -0.07 0.01 0.50 -0.75 4.13 3.82 1ngkG1 VAL 96 HB -0.08 0.08 0.12 -0.04 2.12 2.20 1ngkG1 VAL 96 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1ngkG1 VAL 96 HG23 -0.10 0.00 -0.01 -0.04 0.95 0.80 1ngkG1 ALA 97 H 0.00 0.55 -0.19 -0.55 8.40 8.21 1ngkG1 ALA 97 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1ngkG1 ALA 97 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1ngkG1 SER 98 H -0.02 0.27 -0.68 -0.55 8.46 7.49 1ngkG1 SER 98 HA -0.02 0.01 0.40 -0.75 4.49 4.13 1ngkG1 SER 98 HB2 -0.02 -0.12 0.09 -0.04 3.95 3.86 1ngkG1 SER 98 HB3 -0.01 0.11 0.08 -0.04 3.93 4.06 1ngkG1 ILE 99 H -0.04 0.45 -0.34 -0.55 8.25 7.76 1ngkG1 ILE 99 HA -0.06 -0.02 0.70 -0.75 4.18 4.04 1ngkG1 ILE 99 HB -0.09 0.11 0.11 -0.04 1.89 1.99 1ngkG1 ILE 99 HG12 -0.07 0.16 0.10 -0.04 1.49 1.64 1ngkG1 ILE 99 HG13 -0.13 -0.07 0.04 -0.04 1.21 1.01 1ngkG1 ILE 99 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1ngkG1 ILE 99 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.63 1ngkG1 ASP 100 H -0.05 0.04 0.16 -0.55 8.40 8.00 1ngkG1 ASP 100 HA -0.04 0.21 0.39 -0.75 4.63 4.45 1ngkG1 ASP 100 HB2 -0.03 -0.09 0.16 -0.04 2.71 2.71 1ngkG1 ASP 100 HB3 -0.03 0.12 0.12 -0.04 2.70 2.87 1ngkG1 SER 101 H -0.03 0.13 0.16 -0.55 8.46 8.17 1ngkG1 SER 101 HA -0.04 0.44 0.35 -0.75 4.49 4.48 1ngkG1 SER 101 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 1ngkG1 SER 101 HB3 -0.02 0.08 0.11 -0.04 3.93 4.05 1ngkG1 GLU 102 H -0.04 0.01 -0.24 -0.55 8.60 7.78 1ngkG1 GLU 102 HA -0.05 0.10 0.41 -0.75 4.29 3.99 1ngkG1 GLU 102 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 1ngkG1 GLU 102 HB3 -0.04 0.05 0.02 -0.04 1.99 1.97 1ngkG1 GLU 102 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1ngkG1 GLU 102 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 1ngkG1 THR 103 H -0.07 0.01 -0.25 -0.55 8.28 7.43 1ngkG1 THR 103 HA -0.11 0.09 0.50 -0.75 4.39 4.12 1ngkG1 THR 103 HB -0.10 0.07 0.07 -0.04 4.32 4.32 1ngkG1 THR 103 HG23 -0.14 0.02 -0.08 -0.04 1.22 0.98 1ngkG1 LEU 104 H -0.10 0.46 -0.17 -0.55 8.37 8.01 1ngkG1 LEU 104 HA -0.19 0.07 0.74 -0.75 4.35 4.20 1ngkG1 LEU 104 HB2 -0.14 -0.03 -0.03 -0.04 1.64 1.40 1ngkG1 LEU 104 HB3 -0.09 0.06 0.10 -0.04 1.64 1.67 1ngkG1 LEU 104 HG -0.21 0.00 -0.04 -0.04 1.64 1.35 1ngkG1 LEU 104 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1ngkG1 LEU 104 HD23 -0.17 0.00 -0.15 -0.04 0.89 0.54 1ngkG1 ASP 105 H -0.11 0.13 -0.02 -0.55 8.40 7.86 1ngkG1 ASP 105 HA -0.03 0.33 0.49 -0.75 4.63 4.67 1ngkG1 ASP 105 HB2 0.01 -0.14 0.20 -0.04 2.71 2.73 1ngkG1 ASP 105 HB3 -0.03 0.20 0.11 -0.04 2.70 2.94 1ngkG1 ASP 106 H 0.00 0.17 0.19 -0.55 8.40 8.22 1ngkG1 ASP 106 HA 0.00 0.15 0.27 -0.75 4.63 4.30 1ngkG1 ASP 106 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1ngkG1 ASP 106 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1ngkG1 GLU 107 H 0.01 0.08 -0.14 -0.55 8.60 8.00 1ngkG1 GLU 107 HA -0.01 0.13 0.47 -0.75 4.29 4.13 1ngkG1 GLU 107 HB2 -0.06 0.05 0.06 -0.04 2.09 2.10 1ngkG1 GLU 107 HB3 -0.03 0.01 0.07 -0.04 1.99 2.01 1ngkG1 GLU 107 HG2 -0.05 -0.09 0.02 -0.04 2.34 2.18 1ngkG1 GLU 107 HG3 -0.39 0.05 -0.20 -0.04 2.34 1.76 1ngkG1 HIS 108 H 0.04 0.10 -0.16 -0.55 8.41 7.85 1ngkG1 HIS 108 HA 0.07 0.06 0.59 -0.75 4.63 4.60 1ngkG1 HIS 108 HB2 -0.25 0.04 0.05 -0.04 3.26 3.07 1ngkG1 HIS 108 HB3 -0.60 0.05 -0.01 -0.04 3.20 2.59 1ngkG1 HIS 108 HD2 -1.23 -0.01 0.04 -0.04 6.97 5.73 1ngkG1 HIS 108 HE1 -0.09 0.02 -0.00 -0.04 7.75 7.64 1ngkG1 ARG 109 H 0.03 0.63 -0.23 -0.55 8.46 8.34 1ngkG1 ARG 109 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1ngkG1 ARG 109 HB2 -0.02 0.15 -0.08 -0.04 1.90 1.92 1ngkG1 ARG 109 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 1ngkG1 ARG 109 HG2 0.02 -0.06 -0.24 -0.04 1.67 1.35 1ngkG1 ARG 109 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1ngkG1 ARG 109 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 1ngkG1 ARG 109 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1ngkG1 ARG 110 H 0.04 0.54 -0.12 -0.55 8.46 8.37 1ngkG1 ARG 110 HA 0.06 0.02 0.42 -0.75 4.34 4.10 1ngkG1 ARG 110 HB2 0.04 0.06 0.16 -0.04 1.90 2.11 1ngkG1 ARG 110 HB3 0.05 -0.04 0.03 -0.04 1.80 1.80 1ngkG1 ARG 110 HG2 0.03 0.00 0.07 -0.04 1.67 1.73 1ngkG1 ARG 110 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1ngkG1 ARG 110 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1ngkG1 ARG 110 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 1ngkG1 GLU 111 H 0.09 0.50 -0.18 -0.55 8.60 8.47 1ngkG1 GLU 111 HA 0.16 0.01 0.45 -0.75 4.29 4.16 1ngkG1 GLU 111 HB2 0.14 0.03 0.14 -0.04 2.09 2.36 1ngkG1 GLU 111 HB3 0.29 0.06 0.18 -0.04 1.99 2.48 1ngkG1 GLU 111 HG2 0.32 0.00 -0.17 -0.04 2.34 2.45 1ngkG1 GLU 111 HG3 0.25 -0.03 0.04 -0.04 2.34 2.56 1ngkG1 LEU 112 H 0.11 0.69 -0.10 -0.55 8.37 8.52 1ngkG1 LEU 112 HA -0.05 -0.01 0.43 -0.75 4.35 3.97 1ngkG1 LEU 112 HB2 -0.11 0.00 0.09 -0.04 1.64 1.59 1ngkG1 LEU 112 HB3 0.00 0.13 0.18 -0.04 1.64 1.91 1ngkG1 LEU 112 HG 0.03 -0.01 -0.28 -0.04 1.64 1.35 1ngkG1 LEU 112 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1ngkG1 LEU 112 HD23 -0.12 0.00 -0.05 -0.04 0.89 0.67 1ngkG1 LEU 113 H 0.08 0.65 -0.12 -0.55 8.37 8.43 1ngkG1 LEU 113 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 1ngkG1 LEU 113 HB2 0.06 0.22 0.16 -0.04 1.64 2.04 1ngkG1 LEU 113 HB3 0.10 -0.04 -0.05 -0.04 1.64 1.61 1ngkG1 LEU 113 HG -0.10 -0.04 -0.00 -0.04 1.64 1.46 1ngkG1 LEU 113 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1ngkG1 LEU 113 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 1ngkG1 ASP 114 H 0.14 0.59 -0.18 -0.55 8.40 8.40 1ngkG1 ASP 114 HA 0.11 -0.00 0.44 -0.75 4.63 4.42 1ngkG1 ASP 114 HB2 0.17 0.11 0.17 -0.04 2.71 3.12 1ngkG1 ASP 114 HB3 0.12 -0.07 -0.00 -0.04 2.70 2.71 1ngkG1 TYR 115 H 0.35 0.54 -0.18 -0.55 8.29 8.45 1ngkG1 TYR 115 HA 0.08 0.01 0.47 -0.75 4.56 4.37 1ngkG1 TYR 115 HB2 0.26 -0.01 0.10 -0.04 3.06 3.37 1ngkG1 TYR 115 HB3 0.46 0.19 0.19 -0.04 2.98 3.78 1ngkG1 TYR 115 HD2 0.12 0.03 -0.03 -0.04 7.15 7.24 1ngkG1 TYR 115 HE2 -0.27 -0.01 -0.06 -0.04 6.85 6.48 1ngkG1 LEU 116 H 0.20 0.52 -0.10 -0.55 8.37 8.44 1ngkG1 LEU 116 HA -0.22 0.00 0.36 -0.75 4.35 3.75 1ngkG1 LEU 116 HB2 0.10 0.08 0.13 -0.04 1.64 1.91 1ngkG1 LEU 116 HB3 0.28 -0.04 -0.03 -0.04 1.64 1.81 1ngkG1 LEU 116 HG 0.39 0.18 0.06 -0.04 1.64 2.23 1ngkG1 LEU 116 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1ngkG1 LEU 116 HD23 0.39 -0.02 -0.04 -0.04 0.89 1.18 1ngkG1 GLU 117 H 0.06 0.59 -0.14 -0.55 8.60 8.57 1ngkG1 GLU 117 HA 0.09 -0.01 0.47 -0.75 4.29 4.09 1ngkG1 GLU 117 HB2 0.10 0.28 0.19 -0.04 2.09 2.63 1ngkG1 GLU 117 HB3 0.05 0.02 -0.01 -0.04 1.99 2.02 1ngkG1 GLU 117 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 1ngkG1 GLU 117 HG3 0.11 -0.06 0.04 -0.04 2.34 2.40 1ngkG1 MET 118 H -0.03 0.56 -0.14 -0.55 8.47 8.31 1ngkG1 MET 118 HA 0.00 0.00 0.45 -0.75 4.52 4.21 1ngkG1 MET 118 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1ngkG1 MET 118 HB3 -0.06 0.11 0.20 -0.04 2.03 2.24 1ngkG1 MET 118 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 1ngkG1 MET 118 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 1ngkG1 MET 118 HE3 -0.12 0.03 0.03 -0.04 2.10 2.00 1ngkG1 ALA 119 H -0.36 0.73 -0.09 -0.55 8.40 8.14 1ngkG1 ALA 119 HA -0.28 -0.01 0.33 -0.75 4.34 3.63 1ngkG1 ALA 119 HB3 -0.66 -0.00 0.05 -0.04 1.41 0.75 1ngkG1 ALA 120 H -0.27 0.70 -0.13 -0.55 8.40 8.16 1ngkG1 ALA 120 HA -0.56 0.01 0.41 -0.75 4.34 3.44 1ngkG1 ALA 120 HB3 -0.16 0.00 0.09 -0.04 1.41 1.30 1ngkG1 HIS 121 H -0.01 0.57 -0.16 -0.55 8.41 8.27 1ngkG1 HIS 121 HA -0.09 -0.05 0.39 -0.75 4.63 4.13 1ngkG1 HIS 121 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.26 1ngkG1 HIS 121 HB3 -0.07 0.12 0.13 -0.04 3.20 3.35 1ngkG1 HIS 121 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 1ngkG1 HIS 121 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 1ngkG1 SER 122 H -0.16 0.39 -0.38 -0.55 8.46 7.77 1ngkG1 SER 122 HA -0.24 0.01 0.36 -0.75 4.49 3.86 1ngkG1 SER 122 HB2 -0.13 -0.11 0.09 -0.04 3.95 3.76 1ngkG1 SER 122 HB3 -0.13 0.06 0.09 -0.04 3.93 3.91 1ngkG1 LEU 123 H -0.29 0.40 -0.47 -0.55 8.37 7.47 1ngkG1 LEU 123 HA -0.23 0.14 0.77 -0.75 4.35 4.28 1ngkG1 LEU 123 HB2 -0.48 0.05 0.04 -0.04 1.64 1.22 1ngkG1 LEU 123 HB3 -0.48 -0.04 0.06 -0.04 1.64 1.14 1ngkG1 LEU 123 HG -0.37 0.05 -0.21 -0.04 1.64 1.07 1ngkG1 LEU 123 HD13 -0.81 -0.03 -0.12 -0.04 0.93 -0.06 1ngkG1 LEU 123 HD23 -0.30 -0.00 -0.23 -0.04 0.89 0.31 1ngkG1 VAL 124 H -0.25 0.31 -0.25 -0.55 8.24 7.50 1ngkG1 VAL 124 HA -0.11 0.00 0.47 -0.75 4.13 3.74 1ngkG1 VAL 124 HB -0.26 0.15 0.14 -0.04 2.12 2.11 1ngkG1 VAL 124 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.74 1ngkG1 VAL 124 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 1ngkG1 ASN 125 H -0.07 0.48 0.44 -0.55 8.53 8.84 1ngkG1 ASN 125 HA -0.09 0.16 0.87 -0.75 4.76 4.94 1ngkG1 ASN 125 HB2 -0.06 -0.07 0.18 -0.04 2.88 2.90 1ngkG1 ASN 125 HB3 -0.07 0.10 -0.14 -0.04 2.79 2.64 1ngkG1 ASN 125 HD21 0.04 0.58 0.22 -0.04 7.03 7.83 1ngkG1 ASN 125 HD22 0.00 -0.10 -0.05 -0.04 7.74 7.55 1ngkG1 SER 126 H -0.08 0.34 0.20 -0.55 8.46 8.37 1ngkG1 SER 126 HA -0.16 0.21 0.81 -0.75 4.49 4.60 1ngkG1 SER 126 HB2 -0.10 0.16 -0.16 -0.04 3.95 3.81 1ngkG1 SER 126 HB3 -0.07 -0.14 -0.37 -0.04 3.93 3.31 1ngkG1 PRO 127 HA -0.11 0.09 0.59 -0.51 4.44 4.50 1ngkG1 PRO 127 HB2 -0.18 0.01 0.02 -0.04 2.28 2.10 1ngkG1 PRO 127 HB3 -0.16 0.04 0.10 -0.04 2.02 1.96 1ngkG1 PRO 127 HG2 -1.59 0.02 0.03 -0.04 2.03 0.44 1ngkG1 PRO 127 HG3 -0.41 0.06 0.06 -0.04 2.03 1.70 1ngkG1 PRO 127 HD2 -0.49 0.14 0.21 -0.04 3.68 3.50 1ngkG1 PRO 127 HD3 -0.26 0.19 0.16 -0.04 3.65 3.70 1ngkG1 PHE 128 H -0.46 0.27 -0.31 -0.55 8.34 7.28 1ngkG1 PHE 128 HA 0.02 0.08 0.38 -0.75 4.62 4.34 1ngkG1 PHE 128 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 1ngkG1 PHE 128 HB3 0.01 0.13 -0.05 -0.04 3.06 3.11 1ngkG1 PHE 128 HD2 0.01 0.04 -0.09 -0.04 7.28 7.19 1ngkG1 PHE 128 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 1ngkG1 PHE 128 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30