============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 2 0.840 71.993 155.743 19.365 -99.200 -91.000 PHE 4 1.000 75.994 155.246 12.675 -99.200 -91.000 HIS 44 0.900 60.186 154.965 13.620 -99.200 -91.000 PHE 54 1.000 61.565 151.450 16.439 -99.200 -91.000 PHE 67 1.000 56.434 137.566 18.420 -99.200 -91.000 PHE 72 1.000 50.900 137.963 12.886 -99.200 -91.000 TYR 74 0.840 43.601 138.226 22.488 -99.200 -91.000 PHE 79 1.000 45.586 133.826 23.899 -99.200 -91.000 PHE 89 1.000 52.847 144.999 20.801 -99.200 -91.000 PHE 90 1.000 52.104 143.002 11.566 -99.200 -91.000 PHE 99 1.000 64.246 145.817 15.975 -99.200 -91.000 PHE 123 1.000 46.833 141.359 10.491 -99.200 -91.000 TYR 124 0.840 41.726 136.107 6.763 -99.200 -91.000 PHE 155 1.000 63.041 133.022 8.587 -99.200 -91.000 TYR 160 0.840 67.389 135.580 3.085 -99.200 -91.000 TYR 161 0.840 65.255 133.983 -2.022 -99.200 -91.000 HIS 186 0.900 77.295 158.377 23.127 -99.200 -91.000 PHE 187 1.000 78.908 153.072 25.184 -99.200 -91.000 PHE 191 1.000 77.504 154.508 31.166 -99.200 -91.000 TYR 195 0.840 76.750 155.589 37.479 -99.200 -91.000 PHE 202 1.000 87.760 155.954 27.694 -99.200 -91.000 TYR 213 0.840 87.639 142.661 25.841 -99.200 -91.000 TRP 215 1.040 86.206 146.053 22.404 -99.200 -91.000 TRP6 215 1.020 85.733 146.523 24.675 -99.200 -91.000 TYR 216 0.840 85.556 137.434 22.736 -99.200 -91.000 PHE 232 1.000 85.028 148.771 39.621 -99.200 -91.000 PHE 237 1.000 92.711 162.790 32.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ny6A1 GLU 138 HA -0.04 -0.01 0.14 -0.75 4.29 3.62 1ny6A1 GLU 138 HB2 0.11 -0.04 0.10 -0.04 2.09 2.23 1ny6A1 GLU 138 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1ny6A1 GLU 138 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1ny6A1 GLU 138 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1ny6A1 TYR 139 H 0.01 0.14 0.06 -0.55 8.29 7.94 1ny6A1 TYR 139 HA -0.33 0.08 0.73 -0.75 4.56 4.29 1ny6A1 TYR 139 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 1ny6A1 TYR 139 HB3 -0.17 0.00 -0.04 -0.04 2.98 2.72 1ny6A1 TYR 139 HD2 -0.03 0.04 -0.25 -0.04 7.15 6.87 1ny6A1 TYR 139 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.77 1ny6A1 VAL 140 H -0.35 0.05 0.13 -0.55 8.24 7.52 1ny6A1 VAL 140 HA -0.14 0.17 0.42 -0.75 4.13 3.83 1ny6A1 VAL 140 HB -0.36 -0.06 0.09 -0.04 2.12 1.75 1ny6A1 VAL 140 HG13 -0.19 -0.03 -0.17 -0.04 0.97 0.54 1ny6A1 VAL 140 HG23 -0.32 0.03 -0.12 -0.04 0.95 0.50 1ny6A1 PHE 141 H 0.00 0.26 -0.04 -0.55 8.34 8.01 1ny6A1 PHE 141 HA -0.05 -0.06 0.47 -0.75 4.62 4.24 1ny6A1 PHE 141 HB2 -0.04 0.08 0.01 -0.04 3.15 3.17 1ny6A1 PHE 141 HB3 -0.03 -0.04 -0.04 -0.04 3.06 2.92 1ny6A1 PHE 141 HD2 -0.02 -0.04 -0.25 -0.04 7.28 6.93 1ny6A1 PHE 141 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.24 1ny6A1 PHE 141 HZ 0.02 -0.06 -0.09 -0.04 7.32 7.14 1ny6A1 GLU 142 H -0.00 -0.06 0.12 -0.55 8.60 8.11 1ny6A1 GLU 142 HA 0.03 0.23 0.74 -0.75 4.29 4.54 1ny6A1 GLU 142 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.96 1ny6A1 GLU 142 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1ny6A1 GLU 142 HG2 0.00 0.04 0.12 -0.04 2.34 2.46 1ny6A1 GLU 142 HG3 0.00 0.02 -0.24 -0.04 2.34 2.08 1ny6A1 SER 143 H 0.02 -0.15 0.08 -0.55 8.46 7.87 1ny6A1 SER 143 HA 0.00 0.24 0.67 -0.75 4.49 4.64 1ny6A1 SER 143 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 1ny6A1 SER 143 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 1ny6A1 PRO 144 HA 0.02 0.24 0.64 -0.51 4.44 4.82 1ny6A1 PRO 144 HB2 0.01 0.09 0.16 -0.04 2.28 2.50 1ny6A1 PRO 144 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1ny6A1 PRO 144 HG2 0.01 -0.21 0.30 -0.04 2.03 2.09 1ny6A1 PRO 144 HG3 0.01 0.15 0.17 -0.04 2.03 2.33 1ny6A1 PRO 144 HD2 0.01 0.05 0.27 -0.04 3.68 3.96 1ny6A1 PRO 144 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1ny6A1 LYS 145 H 0.02 0.24 0.17 -0.55 8.42 8.30 1ny6A1 LYS 145 HA 0.02 0.09 0.33 -0.75 4.32 4.01 1ny6A1 LYS 145 HB2 0.03 0.04 0.09 -0.04 1.87 1.98 1ny6A1 LYS 145 HB3 0.03 0.07 0.19 -0.04 1.79 2.04 1ny6A1 LYS 145 HG2 0.02 0.03 0.11 -0.04 1.46 1.57 1ny6A1 LYS 145 HG3 0.02 -0.05 0.19 -0.04 1.46 1.57 1ny6A1 LYS 145 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 1ny6A1 LYS 145 HD3 0.02 0.02 0.07 -0.04 1.68 1.74 1ny6A1 LYS 145 HE2 0.01 -0.00 0.06 -0.04 2.99 3.02 1ny6A1 LYS 145 HE3 0.01 0.01 0.10 -0.04 2.99 3.07 1ny6A1 MET 146 H 0.05 -0.04 -1.23 -0.55 8.47 6.71 1ny6A1 MET 146 HA 0.15 0.20 0.78 -0.75 4.52 4.89 1ny6A1 MET 146 HB2 0.11 -0.14 -0.05 -0.04 2.15 2.03 1ny6A1 MET 146 HB3 0.37 0.08 -0.03 -0.04 2.03 2.40 1ny6A1 MET 146 HG2 0.04 -0.03 -0.13 -0.04 2.63 2.47 1ny6A1 MET 146 HG3 -0.02 -0.02 -0.01 -0.04 2.56 2.47 1ny6A1 MET 146 HE3 -0.28 0.00 0.03 -0.04 2.10 1.81 1ny6A1 LYS 147 H 0.07 0.43 0.00 -0.55 8.42 8.37 1ny6A1 LYS 147 HA 0.00 0.09 0.43 -0.75 4.32 4.09 1ny6A1 LYS 147 HB2 0.03 0.17 0.14 -0.04 1.87 2.16 1ny6A1 LYS 147 HB3 -0.00 0.00 0.03 -0.04 1.79 1.79 1ny6A1 LYS 147 HG2 0.04 0.05 -0.03 -0.04 1.46 1.48 1ny6A1 LYS 147 HG3 0.07 -0.16 -0.23 -0.04 1.46 1.10 1ny6A1 LYS 147 HD2 0.02 0.05 -0.04 -0.04 1.69 1.67 1ny6A1 LYS 147 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1ny6A1 LYS 147 HE2 0.03 -0.03 0.13 -0.04 2.99 3.07 1ny6A1 LYS 147 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1ny6A1 GLU 148 H 0.02 0.13 -0.60 -0.55 8.60 7.61 1ny6A1 GLU 148 HA -0.02 0.13 0.55 -0.75 4.29 4.20 1ny6A1 GLU 148 HB2 0.01 0.03 -0.04 -0.04 2.09 2.05 1ny6A1 GLU 148 HB3 0.01 0.08 -0.02 -0.04 1.99 2.01 1ny6A1 GLU 148 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1ny6A1 GLU 148 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1ny6A1 ILE 149 H 0.02 0.25 -0.13 -0.55 8.25 7.84 1ny6A1 ILE 149 HA -0.01 0.04 0.39 -0.75 4.18 3.84 1ny6A1 ILE 149 HB 0.08 0.02 0.24 -0.04 1.89 2.19 1ny6A1 ILE 149 HG12 0.03 -0.06 0.09 -0.04 1.49 1.51 1ny6A1 ILE 149 HG13 0.04 0.39 0.30 -0.04 1.21 1.90 1ny6A1 ILE 149 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1ny6A1 ILE 149 HD13 0.06 -0.02 0.03 -0.04 0.88 0.92 1ny6A1 LEU 150 H -0.13 0.61 -0.24 -0.55 8.37 8.06 1ny6A1 LEU 150 HA -0.39 0.01 0.28 -0.75 4.35 3.51 1ny6A1 LEU 150 HB2 -0.62 0.06 0.09 -0.04 1.64 1.13 1ny6A1 LEU 150 HB3 -0.23 0.11 0.00 -0.04 1.64 1.48 1ny6A1 LEU 150 HG -0.28 0.00 -0.13 -0.04 1.64 1.20 1ny6A1 LEU 150 HD13 -0.86 -0.01 -0.01 -0.04 0.93 0.01 1ny6A1 LEU 150 HD23 -0.30 0.00 -0.02 -0.04 0.89 0.53 1ny6A1 GLU 151 H -0.10 0.26 -0.47 -0.55 8.60 7.74 1ny6A1 GLU 151 HA -0.08 0.02 0.41 -0.75 4.29 3.88 1ny6A1 GLU 151 HB2 -0.04 0.18 0.23 -0.04 2.09 2.42 1ny6A1 GLU 151 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.91 1ny6A1 GLU 151 HG2 -0.06 -0.03 0.10 -0.04 2.34 2.30 1ny6A1 GLU 151 HG3 -0.04 0.07 0.22 -0.04 2.34 2.55 1ny6A1 LYS 152 H -0.04 0.46 0.00 -0.55 8.42 8.29 1ny6A1 LYS 152 HA -0.03 -0.04 0.27 -0.75 4.32 3.76 1ny6A1 LYS 152 HB2 -0.02 0.02 0.17 -0.04 1.87 2.00 1ny6A1 LYS 152 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.69 1ny6A1 LYS 152 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 1ny6A1 LYS 152 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1ny6A1 LYS 152 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1ny6A1 LYS 152 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1ny6A1 LYS 152 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1ny6A1 LYS 152 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1ny6A1 ILE 153 H -0.08 0.32 -1.02 -0.55 8.25 6.92 1ny6A1 ILE 153 HA -0.04 -0.00 0.52 -0.75 4.18 3.91 1ny6A1 ILE 153 HB -0.13 0.24 0.19 -0.04 1.89 2.15 1ny6A1 ILE 153 HG12 -0.09 0.48 -0.10 -0.04 1.49 1.74 1ny6A1 ILE 153 HG13 -0.12 -0.13 -0.10 -0.04 1.21 0.83 1ny6A1 ILE 153 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1ny6A1 ILE 153 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.65 1ny6A1 LYS 154 H -0.09 0.52 0.25 -0.55 8.42 8.55 1ny6A1 LYS 154 HA -0.06 -0.01 0.33 -0.75 4.32 3.83 1ny6A1 LYS 154 HB2 -0.07 0.07 0.24 -0.04 1.87 2.07 1ny6A1 LYS 154 HB3 -0.05 -0.04 -0.04 -0.04 1.79 1.63 1ny6A1 LYS 154 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 1ny6A1 LYS 154 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 1ny6A1 LYS 154 HD2 -0.13 0.15 0.02 -0.04 1.69 1.69 1ny6A1 LYS 154 HD3 -0.09 -0.06 -0.04 -0.04 1.68 1.45 1ny6A1 LYS 154 HE2 -0.12 -0.05 -0.06 -0.04 2.99 2.72 1ny6A1 LYS 154 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1ny6A1 LYS 155 H -0.04 0.38 -0.33 -0.55 8.42 7.87 1ny6A1 LYS 155 HA -0.03 0.03 0.38 -0.75 4.32 3.96 1ny6A1 LYS 155 HB2 -0.03 0.03 -0.05 -0.04 1.87 1.78 1ny6A1 LYS 155 HB3 -0.02 -0.01 -0.08 -0.04 1.79 1.64 1ny6A1 LYS 155 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.36 1ny6A1 LYS 155 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 1ny6A1 LYS 155 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 1ny6A1 LYS 155 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1ny6A1 LYS 155 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1ny6A1 LYS 155 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ny6A1 ILE 156 H -0.03 0.35 -0.27 -0.55 8.25 7.75 1ny6A1 ILE 156 HA -0.01 0.01 0.42 -0.75 4.18 3.84 1ny6A1 ILE 156 HB -0.02 0.06 0.27 -0.04 1.89 2.16 1ny6A1 ILE 156 HG12 -0.01 0.21 0.14 -0.04 1.49 1.78 1ny6A1 ILE 156 HG13 -0.01 -0.10 0.00 -0.04 1.21 1.06 1ny6A1 ILE 156 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1ny6A1 ILE 156 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1ny6A1 SER 157 H -0.03 0.61 0.04 -0.55 8.46 8.53 1ny6A1 SER 157 HA -0.02 0.07 0.38 -0.75 4.49 4.17 1ny6A1 SER 157 HB2 -0.04 0.09 -0.09 -0.04 3.95 3.88 1ny6A1 SER 157 HB3 -0.04 -0.03 -0.57 -0.04 3.93 3.24 1ny6A1 CYS 158 H -0.02 0.22 -0.35 -0.55 8.50 7.80 1ny6A1 CYS 158 HA -0.02 -0.07 0.51 -0.75 4.58 4.25 1ny6A1 CYS 158 HB2 -0.02 -0.07 0.19 -0.04 2.97 3.03 1ny6A1 CYS 158 HB3 -0.02 0.00 0.11 -0.04 2.97 3.02 1ny6A1 ALA 159 H -0.01 0.65 -0.42 -0.55 8.40 8.08 1ny6A1 ALA 159 HA -0.00 0.08 0.88 -0.75 4.34 4.55 1ny6A1 ALA 159 HB3 0.00 -0.06 0.10 -0.04 1.41 1.41 1ny6A1 GLU 160 H 0.01 -0.01 0.21 -0.55 8.60 8.26 1ny6A1 GLU 160 HA 0.02 0.20 0.69 -0.75 4.29 4.44 1ny6A1 GLU 160 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.98 1ny6A1 GLU 160 HB3 0.02 0.01 0.17 -0.04 1.99 2.14 1ny6A1 GLU 160 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1ny6A1 GLU 160 HG3 0.01 0.11 -0.36 -0.04 2.34 2.06 1ny6A1 CYS 161 H 0.02 -0.00 0.17 -0.55 8.50 8.14 1ny6A1 CYS 161 HA 0.03 0.24 0.90 -0.75 4.58 5.00 1ny6A1 CYS 161 HB2 0.02 0.07 0.16 -0.04 2.97 3.18 1ny6A1 CYS 161 HB3 0.01 -0.08 0.10 -0.04 2.97 2.96 1ny6A1 PRO 162 HA 0.07 0.33 0.62 -0.51 4.44 4.95 1ny6A1 PRO 162 HB2 0.08 -0.08 0.01 -0.04 2.28 2.25 1ny6A1 PRO 162 HB3 0.08 -0.06 0.15 -0.04 2.02 2.16 1ny6A1 PRO 162 HG2 0.04 0.06 0.29 -0.04 2.03 2.38 1ny6A1 PRO 162 HG3 0.06 -0.02 0.10 -0.04 2.03 2.14 1ny6A1 PRO 162 HD2 0.04 0.04 0.32 -0.04 3.68 4.04 1ny6A1 PRO 162 HD3 0.05 0.19 0.29 -0.04 3.65 4.14 1ny6A1 VAL 163 H 0.06 0.36 0.38 -0.55 8.24 8.49 1ny6A1 VAL 163 HA 0.03 0.27 0.97 -0.75 4.13 4.64 1ny6A1 VAL 163 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 1ny6A1 VAL 163 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1ny6A1 VAL 163 HG23 0.02 0.03 -0.06 -0.04 0.95 0.91 1ny6A1 LEU 164 H 0.03 0.82 0.43 -0.55 8.37 9.10 1ny6A1 LEU 164 HA 0.07 0.09 0.89 -0.75 4.35 4.65 1ny6A1 LEU 164 HB2 0.05 0.05 -0.17 -0.04 1.64 1.53 1ny6A1 LEU 164 HB3 0.04 0.08 0.07 -0.04 1.64 1.78 1ny6A1 LEU 164 HG 0.08 -0.11 -0.34 -0.04 1.64 1.23 1ny6A1 LEU 164 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.72 1ny6A1 LEU 164 HD23 0.12 -0.02 -0.20 -0.04 0.89 0.74 1ny6A1 ILE 165 H 0.07 0.44 0.00 -0.55 8.25 8.21 1ny6A1 ILE 165 HA 0.03 0.26 1.13 -0.75 4.18 4.85 1ny6A1 ILE 165 HB 0.02 -0.10 0.24 -0.04 1.89 2.01 1ny6A1 ILE 165 HG12 0.00 0.07 -0.19 -0.04 1.49 1.32 1ny6A1 ILE 165 HG13 -0.01 0.17 -0.24 -0.04 1.21 1.09 1ny6A1 ILE 165 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ny6A1 ILE 165 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 1ny6A1 THR 166 H 0.04 0.69 0.37 -0.55 8.28 8.84 1ny6A1 THR 166 HA 0.05 0.29 1.02 -0.75 4.39 4.99 1ny6A1 THR 166 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 1ny6A1 THR 166 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 1ny6A1 GLY 167 H 0.03 0.26 0.27 -0.55 8.43 8.44 1ny6A1 GLY 167 HA2 0.03 0.09 0.43 -0.51 4.01 4.05 1ny6A1 GLY 167 HA3 0.04 0.15 0.83 -0.51 4.01 4.51 1ny6A1 GLU 168 H 0.04 0.19 0.16 -0.55 8.60 8.44 1ny6A1 GLU 168 HA 0.04 0.09 0.61 -0.75 4.29 4.27 1ny6A1 GLU 168 HB2 0.06 -0.03 0.02 -0.04 2.09 2.10 1ny6A1 GLU 168 HB3 0.06 0.09 0.09 -0.04 1.99 2.19 1ny6A1 GLU 168 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 1ny6A1 GLU 168 HG3 0.04 -0.01 0.13 -0.04 2.34 2.45 1ny6A1 SER 169 H 0.05 0.14 0.19 -0.55 8.46 8.29 1ny6A1 SER 169 HA 0.05 -0.09 0.41 -0.75 4.49 4.11 1ny6A1 SER 169 HB2 0.04 -0.00 0.19 -0.04 3.95 4.14 1ny6A1 SER 169 HB3 0.05 0.07 0.15 -0.04 3.93 4.16 1ny6A1 GLY 170 H 0.05 -0.06 0.25 -0.55 8.43 8.13 1ny6A1 GLY 170 HA2 0.05 -0.04 0.35 -0.51 4.01 3.85 1ny6A1 GLY 170 HA3 0.06 0.49 0.94 -0.51 4.01 5.00 1ny6A1 VAL 171 H 0.04 -0.01 0.18 -0.55 8.24 7.89 1ny6A1 VAL 171 HA -0.00 0.13 0.97 -0.75 4.13 4.47 1ny6A1 VAL 171 HB 0.01 0.11 -0.09 -0.04 2.12 2.12 1ny6A1 VAL 171 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 1ny6A1 VAL 171 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 1ny6A1 GLY 172 H 0.02 -0.10 0.08 -0.55 8.43 7.89 1ny6A1 GLY 172 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 1ny6A1 GLY 172 HA3 -0.02 0.35 0.75 -0.51 4.01 4.58 1ny6A1 LYS 173 H 0.04 0.13 -0.01 -0.55 8.42 8.02 1ny6A1 LYS 173 HA 0.01 0.17 0.26 -0.75 4.32 4.01 1ny6A1 LYS 173 HB2 0.10 -0.16 0.04 -0.04 1.87 1.81 1ny6A1 LYS 173 HB3 0.09 0.10 -0.02 -0.04 1.79 1.91 1ny6A1 LYS 173 HG2 0.05 0.18 -0.12 -0.04 1.46 1.53 1ny6A1 LYS 173 HG3 0.05 -0.16 -0.03 -0.04 1.46 1.28 1ny6A1 LYS 173 HD2 0.08 -0.08 -0.11 -0.04 1.69 1.55 1ny6A1 LYS 173 HD3 0.05 0.16 -0.32 -0.04 1.68 1.53 1ny6A1 LYS 173 HE2 0.10 -0.08 -0.10 -0.04 2.99 2.87 1ny6A1 LYS 173 HE3 0.07 -0.00 -0.29 -0.04 2.99 2.73 1ny6A1 GLU 174 H 0.11 -0.08 -0.24 -0.55 8.60 7.85 1ny6A1 GLU 174 HA -0.02 0.09 0.31 -0.75 4.29 3.92 1ny6A1 GLU 174 HB2 0.25 -0.10 0.06 -0.04 2.09 2.27 1ny6A1 GLU 174 HB3 0.15 -0.05 0.09 -0.04 1.99 2.14 1ny6A1 GLU 174 HG2 0.28 0.08 -0.15 -0.04 2.34 2.52 1ny6A1 GLU 174 HG3 0.74 0.02 -0.05 -0.04 2.34 3.01 1ny6A1 VAL 175 H 0.08 -0.04 0.03 -0.55 8.24 7.76 1ny6A1 VAL 175 HA 0.23 0.05 0.34 -0.75 4.13 4.00 1ny6A1 VAL 175 HB 0.02 -0.05 0.18 -0.04 2.12 2.23 1ny6A1 VAL 175 HG13 0.32 0.03 -0.23 -0.04 0.97 1.05 1ny6A1 VAL 175 HG23 -0.11 -0.01 0.04 -0.04 0.95 0.83 1ny6A1 VAL 176 H 0.06 0.23 -0.45 -0.55 8.24 7.54 1ny6A1 VAL 176 HA 0.12 0.02 0.31 -0.75 4.13 3.83 1ny6A1 VAL 176 HB 0.02 0.02 -0.14 -0.04 2.12 1.98 1ny6A1 VAL 176 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1ny6A1 VAL 176 HG23 0.12 -0.02 -0.14 -0.04 0.95 0.87 1ny6A1 ALA 177 H -0.12 0.76 -0.03 -0.55 8.40 8.47 1ny6A1 ALA 177 HA -0.10 0.01 0.31 -0.75 4.34 3.80 1ny6A1 ALA 177 HB3 -0.54 -0.02 0.05 -0.04 1.41 0.86 1ny6A1 ARG 178 H -0.07 0.87 -0.09 -0.55 8.46 8.62 1ny6A1 ARG 178 HA -0.72 0.00 0.32 -0.75 4.34 3.18 1ny6A1 ARG 178 HB2 -0.00 0.11 0.19 -0.04 1.90 2.16 1ny6A1 ARG 178 HB3 -0.18 -0.03 -0.03 -0.04 1.80 1.52 1ny6A1 ARG 178 HG2 0.06 -0.03 -0.11 -0.04 1.67 1.55 1ny6A1 ARG 178 HG3 0.07 -0.13 -0.13 -0.04 1.67 1.44 1ny6A1 ARG 178 HD2 -0.18 0.01 -0.01 -0.04 3.22 3.00 1ny6A1 ARG 178 HD3 -0.97 0.06 0.01 -0.04 3.22 2.28 1ny6A1 LEU 179 H -0.02 0.64 -0.08 -0.55 8.37 8.35 1ny6A1 LEU 179 HA -0.08 0.02 0.55 -0.75 4.35 4.08 1ny6A1 LEU 179 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 1ny6A1 LEU 179 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 1ny6A1 LEU 179 HG -0.03 -0.02 -0.00 -0.04 1.64 1.54 1ny6A1 LEU 179 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1ny6A1 LEU 179 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.79 1ny6A1 ILE 180 H -0.02 0.71 0.02 -0.55 8.25 8.42 1ny6A1 ILE 180 HA -0.02 -0.04 0.31 -0.75 4.18 3.67 1ny6A1 ILE 180 HB 0.01 0.18 0.04 -0.04 1.89 2.09 1ny6A1 ILE 180 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.37 1ny6A1 ILE 180 HG13 -0.01 0.30 0.01 -0.04 1.21 1.46 1ny6A1 ILE 180 HG23 0.02 -0.01 0.03 -0.04 0.93 0.92 1ny6A1 ILE 180 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.65 1ny6A1 HIS 181 H 0.00 0.04 -1.53 -0.55 8.41 6.38 1ny6A1 HIS 181 HA 0.00 0.11 0.78 -0.75 4.63 4.77 1ny6A1 HIS 181 HB2 -0.05 -0.03 -0.05 -0.04 3.26 3.10 1ny6A1 HIS 181 HB3 -0.33 0.28 0.18 -0.04 3.20 3.29 1ny6A1 HIS 181 HD2 -0.16 -0.06 -0.10 -0.04 6.97 6.61 1ny6A1 HIS 181 HE1 0.17 0.13 -0.35 -0.04 7.75 7.66 1ny6A1 LYS 182 H -0.03 0.32 0.27 -0.55 8.42 8.42 1ny6A1 LYS 182 HA -0.09 0.07 0.39 -0.75 4.32 3.94 1ny6A1 LYS 182 HB2 -0.08 -0.02 0.22 -0.04 1.87 1.94 1ny6A1 LYS 182 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.65 1ny6A1 LYS 182 HG2 -0.04 0.03 0.07 -0.04 1.46 1.49 1ny6A1 LYS 182 HG3 -0.08 0.07 0.10 -0.04 1.46 1.52 1ny6A1 LYS 182 HD2 -0.14 -0.05 0.00 -0.04 1.69 1.46 1ny6A1 LYS 182 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.54 1ny6A1 LYS 182 HE2 -0.07 0.02 0.00 -0.04 2.99 2.90 1ny6A1 LYS 182 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1ny6A1 LEU 183 H -0.07 0.38 -0.31 -0.55 8.37 7.82 1ny6A1 LEU 183 HA -0.07 0.09 0.71 -0.75 4.35 4.33 1ny6A1 LEU 183 HB2 -0.06 0.01 -0.07 -0.04 1.64 1.48 1ny6A1 LEU 183 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 1ny6A1 LEU 183 HG -0.07 0.04 -0.07 -0.04 1.64 1.50 1ny6A1 LEU 183 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.68 1ny6A1 LEU 183 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1ny6A1 SER 184 H -0.08 0.09 -0.38 -0.55 8.46 7.54 1ny6A1 SER 184 HA -0.05 -0.05 0.22 -0.75 4.49 3.85 1ny6A1 SER 184 HB2 -0.04 0.07 0.21 -0.04 3.95 4.16 1ny6A1 SER 184 HB3 -0.04 0.37 0.30 -0.04 3.93 4.52 1ny6A1 ASP 185 H -0.04 0.29 0.11 -0.55 8.40 8.21 1ny6A1 ASP 185 HA -0.04 0.08 0.42 -0.75 4.63 4.33 1ny6A1 ASP 185 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1ny6A1 ASP 185 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.74 1ny6A1 ARG 186 H -0.08 0.09 -0.68 -0.55 8.46 7.23 1ny6A1 ARG 186 HA -0.04 0.15 0.89 -0.75 4.34 4.58 1ny6A1 ARG 186 HB2 -0.00 0.03 0.21 -0.04 1.90 2.10 1ny6A1 ARG 186 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.76 1ny6A1 ARG 186 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1ny6A1 ARG 186 HG3 -0.08 0.03 -0.14 -0.04 1.67 1.44 1ny6A1 ARG 186 HD2 0.08 -0.06 -0.16 -0.04 3.22 3.04 1ny6A1 ARG 186 HD3 0.07 0.13 -0.04 -0.04 3.22 3.34 1ny6A1 SER 187 H -0.14 0.58 -0.30 -0.55 8.46 8.05 1ny6A1 SER 187 HA -0.54 0.12 0.18 -0.75 4.49 3.50 1ny6A1 SER 187 HB2 -0.11 -0.15 0.07 -0.04 3.95 3.72 1ny6A1 SER 187 HB3 -0.15 0.21 -0.13 -0.04 3.93 3.82 1ny6A1 LYS 188 H -0.06 0.06 -0.34 -0.55 8.42 7.52 1ny6A1 LYS 188 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1ny6A1 LYS 188 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.80 1ny6A1 LYS 188 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1ny6A1 LYS 188 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.38 1ny6A1 LYS 188 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 1ny6A1 LYS 188 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1ny6A1 LYS 188 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1ny6A1 LYS 188 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1ny6A1 LYS 188 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1ny6A1 GLU 189 H -0.02 0.42 -0.40 -0.55 8.60 8.05 1ny6A1 GLU 189 HA 0.07 -0.02 0.43 -0.75 4.29 4.01 1ny6A1 GLU 189 HB2 0.02 -0.09 0.20 -0.04 2.09 2.17 1ny6A1 GLU 189 HB3 0.12 -0.04 0.05 -0.04 1.99 2.08 1ny6A1 GLU 189 HG2 0.05 0.26 -0.01 -0.04 2.34 2.60 1ny6A1 GLU 189 HG3 0.08 -0.06 -0.32 -0.04 2.34 2.00 1ny6A1 PRO 190 HA 0.14 0.02 0.43 -0.51 4.44 4.52 1ny6A1 PRO 190 HB2 0.07 -0.07 -0.06 -0.04 2.28 2.18 1ny6A1 PRO 190 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 1ny6A1 PRO 190 HG2 0.10 -0.05 0.00 -0.04 2.03 2.03 1ny6A1 PRO 190 HG3 0.07 0.13 0.04 -0.04 2.03 2.23 1ny6A1 PRO 190 HD2 0.09 0.14 0.11 -0.04 3.68 3.98 1ny6A1 PRO 190 HD3 0.08 0.10 0.17 -0.04 3.65 3.95 1ny6A1 PHE 191 H 0.12 0.11 0.07 -0.55 8.34 8.08 1ny6A1 PHE 191 HA -0.19 0.29 0.94 -0.75 4.62 4.91 1ny6A1 PHE 191 HB2 -0.96 0.18 -0.02 -0.04 3.15 2.32 1ny6A1 PHE 191 HB3 -0.22 -0.07 0.21 -0.04 3.06 2.93 1ny6A1 PHE 191 HD2 -0.37 0.04 -0.01 -0.04 7.28 6.90 1ny6A1 PHE 191 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.20 1ny6A1 PHE 191 HZ 0.03 -0.09 -0.23 -0.04 7.32 6.99 1ny6A1 VAL 192 H -0.20 0.46 -0.02 -0.55 8.24 7.94 1ny6A1 VAL 192 HA -0.28 0.06 0.54 -0.75 4.13 3.70 1ny6A1 VAL 192 HB -0.24 0.07 0.17 -0.04 2.12 2.08 1ny6A1 VAL 192 HG13 -0.68 -0.03 -0.14 -0.04 0.97 0.07 1ny6A1 VAL 192 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 1ny6A1 ALA 193 H -0.37 0.36 0.22 -0.55 8.40 8.07 1ny6A1 ALA 193 HA -0.46 0.15 0.81 -0.75 4.34 4.09 1ny6A1 ALA 193 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 1ny6A1 LEU 194 H -0.44 0.59 0.23 -0.55 8.37 8.21 1ny6A1 LEU 194 HA -0.23 0.14 0.99 -0.75 4.35 4.49 1ny6A1 LEU 194 HB2 -0.17 0.00 -0.07 -0.04 1.64 1.36 1ny6A1 LEU 194 HB3 -0.57 0.05 -0.24 -0.04 1.64 0.84 1ny6A1 LEU 194 HG 0.02 -0.08 -0.18 -0.04 1.64 1.35 1ny6A1 LEU 194 HD13 -0.45 0.00 -0.15 -0.04 0.93 0.29 1ny6A1 LEU 194 HD23 -0.34 0.04 0.06 -0.04 0.89 0.62 1ny6A1 ASN 195 H -0.12 0.21 0.11 -0.55 8.53 8.18 1ny6A1 ASN 195 HA -0.19 -0.02 0.56 -0.75 4.76 4.36 1ny6A1 ASN 195 HB2 -0.08 0.12 0.10 -0.04 2.88 2.98 1ny6A1 ASN 195 HB3 -0.06 -0.03 0.03 -0.04 2.79 2.70 1ny6A1 ASN 195 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.91 1ny6A1 ASN 195 HD22 -0.03 0.10 -0.02 -0.04 7.74 7.74 1ny6A1 VAL 196 H -0.17 0.17 0.15 -0.55 8.24 7.84 1ny6A1 VAL 196 HA -0.49 0.18 0.55 -0.75 4.13 3.61 1ny6A1 VAL 196 HB -0.21 0.09 -0.02 -0.04 2.12 1.93 1ny6A1 VAL 196 HG13 -0.62 -0.02 -0.08 -0.04 0.97 0.21 1ny6A1 VAL 196 HG23 -0.28 -0.03 -0.06 -0.04 0.95 0.54 1ny6A1 ALA 197 H -0.11 -0.03 -0.11 -0.55 8.40 7.60 1ny6A1 ALA 197 HA -0.09 0.27 0.73 -0.75 4.34 4.49 1ny6A1 ALA 197 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.35 1ny6A1 SER 198 H -0.06 0.08 -0.39 -0.55 8.46 7.55 1ny6A1 SER 198 HA -0.01 0.21 0.73 -0.75 4.49 4.67 1ny6A1 SER 198 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1ny6A1 SER 198 HB3 -0.02 -0.09 -0.03 -0.04 3.93 3.75 1ny6A1 ILE 199 H -0.05 0.16 -0.51 -0.55 8.25 7.31 1ny6A1 ILE 199 HA 0.05 0.31 1.13 -0.75 4.18 4.93 1ny6A1 ILE 199 HB 0.07 0.01 -0.01 -0.04 1.89 1.93 1ny6A1 ILE 199 HG12 0.10 0.07 -0.12 -0.04 1.49 1.51 1ny6A1 ILE 199 HG13 0.07 -0.06 -0.34 -0.04 1.21 0.84 1ny6A1 ILE 199 HG23 0.24 0.03 -0.17 -0.04 0.93 1.00 1ny6A1 ILE 199 HD13 0.27 -0.01 -0.10 -0.04 0.88 1.00 1ny6A1 PRO 200 HA 0.04 0.09 0.46 -0.51 4.44 4.52 1ny6A1 PRO 200 HB2 0.08 -0.21 0.12 -0.04 2.28 2.23 1ny6A1 PRO 200 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1ny6A1 PRO 200 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 1ny6A1 PRO 200 HG3 0.04 0.11 0.06 -0.04 2.03 2.19 1ny6A1 PRO 200 HD2 0.09 0.06 0.21 -0.04 3.68 3.99 1ny6A1 PRO 200 HD3 0.05 0.32 0.21 -0.04 3.65 4.19 1ny6A1 ARG 201 H 0.04 0.20 0.23 -0.55 8.46 8.37 1ny6A1 ARG 201 HA 0.09 0.12 0.43 -0.75 4.34 4.22 1ny6A1 ARG 201 HB2 0.03 0.06 0.22 -0.04 1.90 2.17 1ny6A1 ARG 201 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 1ny6A1 ARG 201 HG2 0.08 -0.10 0.08 -0.04 1.67 1.70 1ny6A1 ARG 201 HG3 0.02 0.13 0.12 -0.04 1.67 1.90 1ny6A1 ARG 201 HD2 0.02 0.03 0.05 -0.04 3.22 3.29 1ny6A1 ARG 201 HD3 0.04 -0.04 0.03 -0.04 3.22 3.20 1ny6A1 ASP 202 H 0.08 0.08 -0.17 -0.55 8.40 7.85 1ny6A1 ASP 202 HA 0.13 0.07 0.33 -0.75 4.63 4.41 1ny6A1 ASP 202 HB2 0.07 0.07 -0.11 -0.04 2.71 2.70 1ny6A1 ASP 202 HB3 0.05 0.05 0.06 -0.04 2.70 2.81 1ny6A1 ILE 203 H 0.15 0.09 -0.34 -0.55 8.25 7.59 1ny6A1 ILE 203 HA 0.30 0.10 0.45 -0.75 4.18 4.27 1ny6A1 ILE 203 HB 0.14 0.07 0.14 -0.04 1.89 2.20 1ny6A1 ILE 203 HG12 0.21 0.03 -0.02 -0.04 1.49 1.67 1ny6A1 ILE 203 HG13 0.12 -0.08 -0.00 -0.04 1.21 1.20 1ny6A1 ILE 203 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 1ny6A1 ILE 203 HD13 0.09 0.02 0.01 -0.04 0.88 0.96 1ny6A1 PHE 204 H 0.26 0.68 -0.06 -0.55 8.34 8.67 1ny6A1 PHE 204 HA 0.02 0.02 0.29 -0.75 4.62 4.19 1ny6A1 PHE 204 HB2 0.02 0.12 -0.01 -0.04 3.15 3.23 1ny6A1 PHE 204 HB3 0.03 -0.03 0.18 -0.04 3.06 3.20 1ny6A1 PHE 204 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 1ny6A1 PHE 204 HE2 -0.08 0.00 -0.16 -0.04 7.38 7.10 1ny6A1 PHE 204 HZ -0.15 0.02 -0.12 -0.04 7.32 7.03 1ny6A1 GLU 205 H 0.29 0.42 -0.00 -0.55 8.60 8.76 1ny6A1 GLU 205 HA 0.17 -0.03 0.34 -0.75 4.29 4.01 1ny6A1 GLU 205 HB2 0.16 0.14 0.04 -0.04 2.09 2.39 1ny6A1 GLU 205 HB3 0.14 0.02 -0.02 -0.04 1.99 2.09 1ny6A1 GLU 205 HG2 0.23 -0.08 0.10 -0.04 2.34 2.55 1ny6A1 GLU 205 HG3 0.22 0.06 0.12 -0.04 2.34 2.70 1ny6A1 ALA 206 H 0.06 0.34 -0.70 -0.55 8.40 7.56 1ny6A1 ALA 206 HA -0.04 0.11 0.75 -0.75 4.34 4.40 1ny6A1 ALA 206 HB3 -0.09 0.02 0.00 -0.04 1.41 1.30 1ny6A1 GLU 207 H -0.11 0.86 0.30 -0.55 8.60 9.11 1ny6A1 GLU 207 HA -0.30 0.01 0.35 -0.75 4.29 3.59 1ny6A1 GLU 207 HB2 -0.04 -0.00 -0.15 -0.04 2.09 1.85 1ny6A1 GLU 207 HB3 -0.20 -0.03 0.04 -0.04 1.99 1.77 1ny6A1 GLU 207 HG2 0.10 -0.04 -0.10 -0.04 2.34 2.26 1ny6A1 GLU 207 HG3 -0.20 0.00 -0.08 -0.04 2.34 2.02 1ny6A1 LEU 208 H -0.45 0.66 -0.25 -0.55 8.37 7.79 1ny6A1 LEU 208 HA -0.40 0.02 0.51 -0.75 4.35 3.71 1ny6A1 LEU 208 HB2 -1.18 -0.01 -0.07 -0.04 1.64 0.35 1ny6A1 LEU 208 HB3 -0.97 -0.01 0.01 -0.04 1.64 0.63 1ny6A1 LEU 208 HG -0.97 -0.00 -0.11 -0.04 1.64 0.51 1ny6A1 LEU 208 HD13 -0.68 -0.01 -0.13 -0.04 0.93 0.07 1ny6A1 LEU 208 HD23 -2.27 0.01 -0.29 -0.04 0.89 -1.69 1ny6A1 PHE 209 H -0.23 0.29 -0.02 -0.55 8.34 7.84 1ny6A1 PHE 209 HA -0.26 0.04 0.61 -0.75 4.62 4.26 1ny6A1 PHE 209 HB2 -0.15 0.11 0.15 -0.04 3.15 3.23 1ny6A1 PHE 209 HB3 -0.35 0.05 0.07 -0.04 3.06 2.79 1ny6A1 PHE 209 HD2 -0.46 0.24 0.05 -0.04 7.28 7.08 1ny6A1 PHE 209 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.31 1ny6A1 PHE 209 HZ 0.04 -0.01 -0.12 -0.04 7.32 7.19 1ny6A1 GLY 210 H -0.15 0.24 -0.03 -0.55 8.43 7.95 1ny6A1 GLY 210 HA2 -0.47 0.17 0.35 -0.51 4.01 3.55 1ny6A1 GLY 210 HA3 -0.20 0.07 0.78 -0.51 4.01 4.16 1ny6A1 TYR 211 H -0.78 0.20 0.17 -0.55 8.29 7.33 1ny6A1 TYR 211 HA -0.05 0.22 1.01 -0.75 4.56 4.99 1ny6A1 TYR 211 HB2 -0.15 -0.19 0.12 -0.04 3.06 2.80 1ny6A1 TYR 211 HB3 -0.35 0.02 -0.03 -0.04 2.98 2.58 1ny6A1 TYR 211 HD2 -0.68 -0.02 -0.24 -0.04 7.15 6.17 1ny6A1 TYR 211 HE2 -0.25 0.09 0.03 -0.04 6.85 6.68 1ny6A1 GLU 212 H 0.17 0.27 0.07 -0.55 8.60 8.56 1ny6A1 GLU 212 HA 0.13 -0.02 0.54 -0.75 4.29 4.19 1ny6A1 GLU 212 HB2 0.09 0.01 -0.45 -0.04 2.09 1.71 1ny6A1 GLU 212 HB3 0.08 0.17 -0.19 -0.04 1.99 2.01 1ny6A1 GLU 212 HG2 0.06 0.02 -0.05 -0.04 2.34 2.33 1ny6A1 GLU 212 HG3 0.05 0.03 -0.04 -0.04 2.34 2.34 1ny6A1 LYS 213 H 0.04 0.05 0.04 -0.55 8.42 8.00 1ny6A1 LYS 213 HA -0.03 -0.02 0.45 -0.75 4.32 3.97 1ny6A1 LYS 213 HB2 0.02 0.07 0.12 -0.04 1.87 2.03 1ny6A1 LYS 213 HB3 0.00 0.07 0.06 -0.04 1.79 1.89 1ny6A1 LYS 213 HG2 -0.01 -0.19 0.11 -0.04 1.46 1.33 1ny6A1 LYS 213 HG3 0.02 -0.08 0.12 -0.04 1.46 1.47 1ny6A1 LYS 213 HD2 0.01 0.05 0.02 -0.04 1.69 1.74 1ny6A1 LYS 213 HD3 0.01 0.05 -0.01 -0.04 1.68 1.68 1ny6A1 LYS 213 HE2 0.01 0.07 -0.28 -0.04 2.99 2.75 1ny6A1 LYS 213 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1ny6A1 GLY 214 H 0.01 0.03 0.28 -0.55 8.43 8.20 1ny6A1 GLY 214 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1ny6A1 GLY 214 HA3 0.03 0.31 0.99 -0.51 4.01 4.82 1ny6A1 ALA 215 H 0.06 0.13 0.17 -0.55 8.40 8.21 1ny6A1 ALA 215 HA 0.08 0.22 0.90 -0.75 4.34 4.78 1ny6A1 ALA 215 HB3 0.12 0.01 -0.03 -0.04 1.41 1.46 1ny6A1 PHE 216 H 0.11 -0.03 0.10 -0.55 8.34 7.97 1ny6A1 PHE 216 HA -0.05 0.19 0.88 -0.75 4.62 4.89 1ny6A1 PHE 216 HB2 -0.33 -0.07 0.03 -0.04 3.15 2.74 1ny6A1 PHE 216 HB3 -0.28 0.04 0.09 -0.04 3.06 2.87 1ny6A1 PHE 216 HD2 -0.09 0.08 -0.20 -0.04 7.28 7.03 1ny6A1 PHE 216 HE2 0.09 0.03 -0.08 -0.04 7.38 7.38 1ny6A1 PHE 216 HZ 0.10 0.02 -0.10 -0.04 7.32 7.29 1ny6A1 THR 217 H -0.15 0.26 -0.03 -0.55 8.28 7.81 1ny6A1 THR 217 HA -0.04 0.13 0.71 -0.75 4.39 4.44 1ny6A1 THR 217 HB -0.08 0.02 0.17 -0.04 4.32 4.39 1ny6A1 THR 217 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1ny6A1 GLY 218 H -0.04 -0.36 -0.06 -0.55 8.43 7.42 1ny6A1 GLY 218 HA2 -0.04 0.07 0.30 -0.51 4.01 3.83 1ny6A1 GLY 218 HA3 -0.09 0.06 0.31 -0.51 4.01 3.79 1ny6A1 ALA 219 H -0.01 -0.14 0.03 -0.55 8.40 7.74 1ny6A1 ALA 219 HA -0.01 0.09 0.47 -0.75 4.34 4.14 1ny6A1 ALA 219 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1ny6A1 VAL 220 H -0.02 0.28 0.10 -0.55 8.24 8.06 1ny6A1 VAL 220 HA -0.06 0.05 0.97 -0.75 4.13 4.34 1ny6A1 VAL 220 HB -0.01 0.02 0.15 -0.04 2.12 2.24 1ny6A1 VAL 220 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 1ny6A1 VAL 220 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 1ny6A1 SER 221 H -0.04 0.05 -0.01 -0.55 8.46 7.91 1ny6A1 SER 221 HA 0.03 0.00 0.36 -0.75 4.49 4.12 1ny6A1 SER 221 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1ny6A1 SER 221 HB3 0.02 0.29 0.60 -0.04 3.93 4.80 1ny6A1 SER 222 H 0.07 0.16 0.13 -0.55 8.46 8.27 1ny6A1 SER 222 HA 0.30 0.04 0.49 -0.75 4.49 4.57 1ny6A1 SER 222 HB2 0.05 0.04 0.12 -0.04 3.95 4.12 1ny6A1 SER 222 HB3 0.09 0.25 0.12 -0.04 3.93 4.35 1ny6A1 LYS 223 H 0.06 0.13 0.15 -0.55 8.42 8.20 1ny6A1 LYS 223 HA -0.04 0.13 0.74 -0.75 4.32 4.40 1ny6A1 LYS 223 HB2 0.06 -0.00 -0.06 -0.04 1.87 1.82 1ny6A1 LYS 223 HB3 -0.40 -0.05 0.00 -0.04 1.79 1.31 1ny6A1 LYS 223 HG2 -0.20 0.18 -0.12 -0.04 1.46 1.27 1ny6A1 LYS 223 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1ny6A1 LYS 223 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 1ny6A1 LYS 223 HD3 -0.12 -0.03 -0.08 -0.04 1.68 1.42 1ny6A1 LYS 223 HE2 -0.14 0.05 -0.05 -0.04 2.99 2.81 1ny6A1 LYS 223 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1ny6A1 GLU 224 H -0.09 0.13 0.09 -0.55 8.60 8.18 1ny6A1 GLU 224 HA -0.07 0.04 0.47 -0.75 4.29 3.97 1ny6A1 GLU 224 HB2 -0.05 0.05 -0.00 -0.04 2.09 2.04 1ny6A1 GLU 224 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1ny6A1 GLU 224 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1ny6A1 GLU 224 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.25 1ny6A1 GLY 225 H -0.06 0.18 0.08 -0.55 8.43 8.08 1ny6A1 GLY 225 HA2 -0.34 0.17 0.12 -0.51 4.01 3.45 1ny6A1 GLY 225 HA3 -0.17 0.03 -0.37 -0.51 4.01 2.99 1ny6A1 PHE 226 H -0.27 0.41 0.33 -0.55 8.34 8.26 1ny6A1 PHE 226 HA -0.13 0.05 0.40 -0.75 4.62 4.19 1ny6A1 PHE 226 HB2 -0.41 -0.01 0.15 -0.04 3.15 2.84 1ny6A1 PHE 226 HB3 -0.28 -0.01 -0.07 -0.04 3.06 2.66 1ny6A1 PHE 226 HD2 -0.22 -0.04 -0.09 -0.04 7.28 6.89 1ny6A1 PHE 226 HE2 -0.10 -0.03 -0.08 -0.04 7.38 7.12 1ny6A1 PHE 226 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.12 1ny6A1 PHE 227 H -0.07 0.44 -0.26 -0.55 8.34 7.90 1ny6A1 PHE 227 HA -0.03 0.07 0.22 -0.75 4.62 4.13 1ny6A1 PHE 227 HB2 -0.19 0.04 -0.01 -0.04 3.15 2.94 1ny6A1 PHE 227 HB3 0.17 0.05 -0.23 -0.04 3.06 3.01 1ny6A1 PHE 227 HD2 -0.37 0.02 -0.15 -0.04 7.28 6.74 1ny6A1 PHE 227 HE2 -0.04 -0.01 -0.15 -0.04 7.38 7.14 1ny6A1 PHE 227 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 1ny6A1 GLU 228 H 0.19 0.16 -0.33 -0.55 8.60 8.08 1ny6A1 GLU 228 HA 0.13 0.07 0.30 -0.75 4.29 4.03 1ny6A1 GLU 228 HB2 0.06 0.06 -0.10 -0.04 2.09 2.07 1ny6A1 GLU 228 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 1ny6A1 GLU 228 HG2 0.25 0.02 -0.10 -0.04 2.34 2.47 1ny6A1 GLU 228 HG3 0.22 -0.03 -0.01 -0.04 2.34 2.49 1ny6A1 LEU 229 H 0.08 0.23 -0.52 -0.55 8.37 7.62 1ny6A1 LEU 229 HA 0.05 0.00 0.39 -0.75 4.35 4.04 1ny6A1 LEU 229 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 1ny6A1 LEU 229 HB3 0.20 0.13 0.17 -0.04 1.64 2.10 1ny6A1 LEU 229 HG 0.23 -0.06 -0.04 -0.04 1.64 1.73 1ny6A1 LEU 229 HD13 0.12 -0.01 -0.24 -0.04 0.93 0.76 1ny6A1 LEU 229 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1ny6A1 ALA 230 H 0.12 0.73 -0.16 -0.55 8.40 8.54 1ny6A1 ALA 230 HA 0.07 0.09 0.49 -0.75 4.34 4.24 1ny6A1 ALA 230 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.35 1ny6A1 ASP 231 H 0.08 0.37 -0.95 -0.55 8.40 7.34 1ny6A1 ASP 231 HA 0.08 -0.06 0.43 -0.75 4.63 4.32 1ny6A1 ASP 231 HB2 0.06 0.12 0.15 -0.04 2.71 3.00 1ny6A1 ASP 231 HB3 0.05 0.01 0.15 -0.04 2.70 2.87 1ny6A1 GLY 232 H 0.06 0.46 0.43 -0.55 8.43 8.83 1ny6A1 GLY 232 HA2 0.04 -0.05 0.47 -0.51 4.01 3.96 1ny6A1 GLY 232 HA3 0.04 -0.01 0.59 -0.51 4.01 4.13 1ny6A1 GLY 233 H 0.09 0.46 -0.42 -0.55 8.43 8.01 1ny6A1 GLY 233 HA2 0.13 0.15 0.79 -0.51 4.01 4.57 1ny6A1 GLY 233 HA3 0.13 0.04 0.25 -0.51 4.01 3.91 1ny6A1 THR 234 H 0.27 0.48 0.21 -0.55 8.28 8.70 1ny6A1 THR 234 HA 0.15 0.02 0.87 -0.75 4.39 4.68 1ny6A1 THR 234 HB 0.51 -0.04 0.07 -0.04 4.32 4.82 1ny6A1 THR 234 HG23 0.23 0.09 -0.18 -0.04 1.22 1.32 1ny6A1 LEU 235 H 0.09 0.41 -0.13 -0.55 8.37 8.20 1ny6A1 LEU 235 HA -0.16 0.27 0.91 -0.75 4.35 4.61 1ny6A1 LEU 235 HB2 0.05 0.09 -0.20 -0.04 1.64 1.54 1ny6A1 LEU 235 HB3 0.09 -0.09 -0.03 -0.04 1.64 1.57 1ny6A1 LEU 235 HG -0.20 -0.04 -0.38 -0.04 1.64 0.98 1ny6A1 LEU 235 HD13 -0.29 0.08 -0.05 -0.04 0.93 0.62 1ny6A1 LEU 235 HD23 -0.56 -0.03 -0.19 -0.04 0.89 0.07 1ny6A1 PHE 236 H -0.23 0.41 0.01 -0.55 8.34 7.97 1ny6A1 PHE 236 HA -0.05 0.21 0.94 -0.75 4.62 4.96 1ny6A1 PHE 236 HB2 -0.03 0.10 -0.09 -0.04 3.15 3.09 1ny6A1 PHE 236 HB3 -0.48 -0.03 -0.00 -0.04 3.06 2.51 1ny6A1 PHE 236 HD2 0.05 0.27 -0.05 -0.04 7.28 7.51 1ny6A1 PHE 236 HE2 0.07 -0.08 -0.22 -0.04 7.38 7.12 1ny6A1 PHE 236 HZ 0.05 -0.21 -0.19 -0.04 7.32 6.93 1ny6A1 LEU 237 H 0.22 0.34 0.08 -0.55 8.37 8.47 1ny6A1 LEU 237 HA -0.27 0.30 1.01 -0.75 4.35 4.64 1ny6A1 LEU 237 HB2 0.07 -0.11 0.12 -0.04 1.64 1.68 1ny6A1 LEU 237 HB3 0.01 0.01 -0.01 -0.04 1.64 1.62 1ny6A1 LEU 237 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1ny6A1 LEU 237 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 1ny6A1 LEU 237 HD23 -0.14 -0.00 -0.42 -0.04 0.89 0.28 1ny6A1 ASP 238 H -0.44 0.40 0.15 -0.55 8.40 7.96 1ny6A1 ASP 238 HA -0.01 0.09 0.50 -0.75 4.63 4.47 1ny6A1 ASP 238 HB2 -0.44 0.14 -0.03 -0.04 2.71 2.34 1ny6A1 ASP 238 HB3 -0.15 -0.17 0.01 -0.04 2.70 2.34 1ny6A1 GLU 239 H 0.05 0.07 -0.04 -0.55 8.60 8.14 1ny6A1 GLU 239 HA 0.03 -0.15 0.47 -0.75 4.29 3.88 1ny6A1 GLU 239 HB2 -0.02 -0.05 -0.10 -0.04 2.09 1.88 1ny6A1 GLU 239 HB3 -0.05 0.12 0.06 -0.04 1.99 2.08 1ny6A1 GLU 239 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1ny6A1 GLU 239 HG3 0.01 -0.22 0.15 -0.04 2.34 2.23 1ny6A1 ILE 240 H 0.06 0.63 -0.02 -0.55 8.25 8.37 1ny6A1 ILE 240 HA 0.08 0.09 0.27 -0.75 4.18 3.86 1ny6A1 ILE 240 HB 0.09 -0.08 0.06 -0.04 1.89 1.92 1ny6A1 ILE 240 HG12 0.12 0.30 0.36 -0.04 1.49 2.24 1ny6A1 ILE 240 HG13 0.14 -0.04 0.16 -0.04 1.21 1.42 1ny6A1 ILE 240 HG23 0.36 0.00 -0.09 -0.04 0.93 1.15 1ny6A1 ILE 240 HD13 0.14 0.00 0.08 -0.04 0.88 1.06 1ny6A1 GLY 241 H 0.04 -0.06 -0.52 -0.55 8.43 7.33 1ny6A1 GLY 241 HA2 0.19 0.05 0.27 -0.51 4.01 4.01 1ny6A1 GLY 241 HA3 0.03 -0.09 0.28 -0.51 4.01 3.71 1ny6A1 GLU 242 H 0.04 0.31 -0.96 -0.55 8.60 7.45 1ny6A1 GLU 242 HA 0.01 0.16 0.86 -0.75 4.29 4.57 1ny6A1 GLU 242 HB2 -0.10 0.08 -0.02 -0.04 2.09 2.00 1ny6A1 GLU 242 HB3 -0.11 0.01 0.14 -0.04 1.99 1.99 1ny6A1 GLU 242 HG2 -0.02 -0.09 -0.24 -0.04 2.34 1.95 1ny6A1 GLU 242 HG3 -0.05 -0.10 -0.08 -0.04 2.34 2.07 1ny6A1 LEU 243 H 0.10 0.36 0.12 -0.55 8.37 8.40 1ny6A1 LEU 243 HA -0.01 0.09 0.80 -0.75 4.35 4.49 1ny6A1 LEU 243 HB2 0.09 0.10 0.16 -0.04 1.64 1.95 1ny6A1 LEU 243 HB3 0.06 -0.11 -0.02 -0.04 1.64 1.52 1ny6A1 LEU 243 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 1ny6A1 LEU 243 HD13 0.17 0.00 -0.05 -0.04 0.93 1.01 1ny6A1 LEU 243 HD23 0.32 -0.01 0.00 -0.04 0.89 1.17 1ny6A1 SER 244 H 0.07 0.11 0.22 -0.55 8.46 8.32 1ny6A1 SER 244 HA 0.01 0.22 0.46 -0.75 4.49 4.43 1ny6A1 SER 244 HB2 0.04 -0.51 0.18 -0.04 3.95 3.62 1ny6A1 SER 244 HB3 0.03 0.15 0.18 -0.04 3.93 4.25 1ny6A1 LEU 245 H -0.02 0.27 0.19 -0.55 8.37 8.28 1ny6A1 LEU 245 HA -0.11 0.06 0.35 -0.75 4.35 3.89 1ny6A1 LEU 245 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.63 1ny6A1 LEU 245 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 1ny6A1 LEU 245 HG -0.02 -0.01 0.08 -0.04 1.64 1.66 1ny6A1 LEU 245 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 1ny6A1 LEU 245 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.65 1ny6A1 GLU 246 H -0.00 -0.08 -0.53 -0.55 8.60 7.43 1ny6A1 GLU 246 HA -0.02 0.17 0.51 -0.75 4.29 4.20 1ny6A1 GLU 246 HB2 0.02 0.03 -0.06 -0.04 2.09 2.03 1ny6A1 GLU 246 HB3 -0.01 0.10 0.03 -0.04 1.99 2.06 1ny6A1 GLU 246 HG2 0.01 -0.20 0.07 -0.04 2.34 2.18 1ny6A1 GLU 246 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1ny6A1 ALA 247 H 0.04 -0.09 -0.04 -0.55 8.40 7.76 1ny6A1 ALA 247 HA 0.09 0.12 0.42 -0.75 4.34 4.22 1ny6A1 ALA 247 HB3 0.21 0.00 0.14 -0.04 1.41 1.73 1ny6A1 GLN 248 H -0.02 0.82 -0.15 -0.55 8.47 8.58 1ny6A1 GLN 248 HA 0.01 0.02 0.28 -0.75 4.36 3.92 1ny6A1 GLN 248 HB2 -0.19 0.04 0.03 -0.04 2.15 1.99 1ny6A1 GLN 248 HB3 -0.34 -0.09 -0.02 -0.04 2.02 1.53 1ny6A1 GLN 248 HG2 -0.26 -0.03 -0.05 -0.04 2.40 2.02 1ny6A1 GLN 248 HG3 -0.13 0.26 -0.28 -0.04 2.39 2.20 1ny6A1 GLN 248 HE21 -0.18 0.14 -0.11 -0.04 6.97 6.78 1ny6A1 GLN 248 HE22 -0.13 0.13 -0.61 -0.04 7.69 7.04 1ny6A1 ALA 249 H -0.05 0.33 -0.35 -0.55 8.40 7.79 1ny6A1 ALA 249 HA -0.01 -0.05 0.32 -0.75 4.34 3.84 1ny6A1 ALA 249 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1ny6A1 LYS 250 H -0.05 0.40 -0.12 -0.55 8.42 8.09 1ny6A1 LYS 250 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 1ny6A1 LYS 250 HB2 -0.25 0.07 0.21 -0.04 1.87 1.85 1ny6A1 LYS 250 HB3 -0.73 -0.00 -0.05 -0.04 1.79 0.96 1ny6A1 LYS 250 HG2 -0.27 -0.03 0.08 -0.04 1.46 1.21 1ny6A1 LYS 250 HG3 -0.25 -0.02 0.06 -0.04 1.46 1.21 1ny6A1 LYS 250 HD2 -0.87 -0.06 0.02 -0.04 1.69 0.74 1ny6A1 LYS 250 HD3 -1.83 0.02 0.01 -0.04 1.68 -0.16 1ny6A1 LYS 250 HE2 -0.20 -0.08 -0.03 -0.04 2.99 2.65 1ny6A1 LYS 250 HE3 -0.27 0.04 -0.06 -0.04 2.99 2.65 1ny6A1 LEU 251 H 0.15 0.59 -0.28 -0.55 8.37 8.28 1ny6A1 LEU 251 HA 0.39 -0.01 0.34 -0.75 4.35 4.32 1ny6A1 LEU 251 HB2 0.21 -0.00 0.07 -0.04 1.64 1.88 1ny6A1 LEU 251 HB3 0.15 -0.02 0.11 -0.04 1.64 1.84 1ny6A1 LEU 251 HG 0.22 -0.05 -0.06 -0.04 1.64 1.72 1ny6A1 LEU 251 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.98 1ny6A1 LEU 251 HD23 0.29 0.01 -0.06 -0.04 0.89 1.09 1ny6A1 LEU 252 H 0.08 0.57 0.08 -0.55 8.37 8.56 1ny6A1 LEU 252 HA 0.09 -0.01 0.38 -0.75 4.35 4.06 1ny6A1 LEU 252 HB2 0.05 -0.10 0.10 -0.04 1.64 1.65 1ny6A1 LEU 252 HB3 0.05 0.08 0.19 -0.04 1.64 1.91 1ny6A1 LEU 252 HG 0.06 0.01 -0.15 -0.04 1.64 1.52 1ny6A1 LEU 252 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1ny6A1 LEU 252 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.76 1ny6A1 ARG 253 H 0.06 0.42 -0.05 -0.55 8.46 8.34 1ny6A1 ARG 253 HA 0.06 -0.07 0.39 -0.75 4.34 3.97 1ny6A1 ARG 253 HB2 0.06 -0.09 0.10 -0.04 1.90 1.92 1ny6A1 ARG 253 HB3 0.08 0.17 0.12 -0.04 1.80 2.13 1ny6A1 ARG 253 HG2 0.09 0.24 -0.06 -0.04 1.67 1.90 1ny6A1 ARG 253 HG3 0.07 -0.10 0.08 -0.04 1.67 1.68 1ny6A1 ARG 253 HD2 0.10 -0.07 -0.01 -0.04 3.22 3.19 1ny6A1 ARG 253 HD3 0.15 0.00 0.03 -0.04 3.22 3.36 1ny6A1 VAL 254 H 0.12 0.50 -0.42 -0.55 8.24 7.90 1ny6A1 VAL 254 HA 0.07 0.06 0.68 -0.75 4.13 4.18 1ny6A1 VAL 254 HB 0.14 0.09 0.11 -0.04 2.12 2.42 1ny6A1 VAL 254 HG13 -0.48 -0.02 -0.17 -0.04 0.97 0.26 1ny6A1 VAL 254 HG23 0.27 0.09 -0.10 -0.04 0.95 1.16 1ny6A1 ILE 255 H 0.09 0.49 0.14 -0.55 8.25 8.42 1ny6A1 ILE 255 HA 0.06 0.06 0.50 -0.75 4.18 4.04 1ny6A1 ILE 255 HB 0.07 -0.01 0.13 -0.04 1.89 2.04 1ny6A1 ILE 255 HG12 0.14 -0.07 -0.01 -0.04 1.49 1.50 1ny6A1 ILE 255 HG13 0.12 0.38 0.06 -0.04 1.21 1.73 1ny6A1 ILE 255 HG23 0.08 -0.00 0.06 -0.04 0.93 1.02 1ny6A1 ILE 255 HD13 0.12 -0.05 -0.08 -0.04 0.88 0.82 1ny6A1 GLU 256 H 0.05 0.32 -0.08 -0.55 8.60 8.35 1ny6A1 GLU 256 HA 0.03 0.17 0.69 -0.75 4.29 4.42 1ny6A1 GLU 256 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1ny6A1 GLU 256 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1ny6A1 GLU 256 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1ny6A1 GLU 256 HG3 0.05 0.07 0.05 -0.04 2.34 2.48 1ny6A1 SER 257 H 0.03 0.42 0.15 -0.55 8.46 8.51 1ny6A1 SER 257 HA 0.00 0.12 0.67 -0.75 4.49 4.53 1ny6A1 SER 257 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1ny6A1 SER 257 HB3 0.02 -0.08 0.16 -0.04 3.93 3.99 1ny6A1 GLY 258 H 0.01 0.20 -0.10 -0.55 8.43 7.99 1ny6A1 GLY 258 HA2 -0.04 0.19 0.42 -0.51 4.01 4.07 1ny6A1 GLY 258 HA3 -0.04 0.13 0.60 -0.51 4.01 4.19 1ny6A1 LYS 259 H -0.01 0.05 -0.28 -0.55 8.42 7.63 1ny6A1 LYS 259 HA -0.23 0.30 1.06 -0.75 4.32 4.70 1ny6A1 LYS 259 HB2 -0.05 -0.08 -0.07 -0.04 1.87 1.63 1ny6A1 LYS 259 HB3 -0.17 -0.05 -0.09 -0.04 1.79 1.43 1ny6A1 LYS 259 HG2 -0.14 -0.00 -0.15 -0.04 1.46 1.13 1ny6A1 LYS 259 HG3 -0.07 0.23 -0.28 -0.04 1.46 1.29 1ny6A1 LYS 259 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1ny6A1 LYS 259 HD3 -0.10 -0.06 -0.08 -0.04 1.68 1.41 1ny6A1 LYS 259 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1ny6A1 LYS 259 HE3 -0.05 0.11 -0.01 -0.04 2.99 3.00 1ny6A1 PHE 260 H -0.49 0.70 0.28 -0.55 8.34 8.28 1ny6A1 PHE 260 HA 0.07 0.01 0.44 -0.75 4.62 4.38 1ny6A1 PHE 260 HB2 0.03 -0.06 0.09 -0.04 3.15 3.18 1ny6A1 PHE 260 HB3 0.03 0.15 -0.27 -0.04 3.06 2.94 1ny6A1 PHE 260 HD2 -0.03 0.10 -0.59 -0.04 7.28 6.73 1ny6A1 PHE 260 HE2 -0.02 -0.01 -0.26 -0.04 7.38 7.05 1ny6A1 PHE 260 HZ 0.11 -0.07 -0.15 -0.04 7.32 7.17 1ny6A1 TYR 261 H 0.46 0.15 0.15 -0.55 8.29 8.51 1ny6A1 TYR 261 HA 0.05 0.19 0.96 -0.75 4.56 5.01 1ny6A1 TYR 261 HB2 0.04 -0.05 0.02 -0.04 3.06 3.04 1ny6A1 TYR 261 HB3 0.05 0.05 -0.06 -0.04 2.98 2.97 1ny6A1 TYR 261 HD2 0.02 -0.05 -0.33 -0.04 7.15 6.75 1ny6A1 TYR 261 HE2 -0.01 0.09 -0.13 -0.04 6.85 6.75 1ny6A1 ARG 262 H 0.20 0.10 0.10 -0.55 8.46 8.31 1ny6A1 ARG 262 HA 0.28 0.20 0.39 -0.75 4.34 4.46 1ny6A1 ARG 262 HB2 0.14 -0.06 0.05 -0.04 1.90 1.99 1ny6A1 ARG 262 HB3 0.12 -0.02 -0.32 -0.04 1.80 1.54 1ny6A1 ARG 262 HG2 0.07 0.23 -0.15 -0.04 1.67 1.77 1ny6A1 ARG 262 HG3 0.08 0.07 -0.45 -0.04 1.67 1.34 1ny6A1 ARG 262 HD2 0.25 0.35 0.10 -0.04 3.22 3.87 1ny6A1 ARG 262 HD3 0.21 -0.09 -0.03 -0.04 3.22 3.27 1ny6A1 LEU 263 H 0.09 0.82 0.23 -0.55 8.37 8.96 1ny6A1 LEU 263 HA 0.05 0.01 0.45 -0.75 4.35 4.11 1ny6A1 LEU 263 HB2 0.05 0.29 0.22 -0.04 1.64 2.16 1ny6A1 LEU 263 HB3 0.09 -0.12 0.10 -0.04 1.64 1.67 1ny6A1 LEU 263 HG 0.04 0.00 0.01 -0.04 1.64 1.65 1ny6A1 LEU 263 HD13 0.11 0.00 -0.15 -0.04 0.93 0.85 1ny6A1 LEU 263 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.88 1ny6A1 GLY 264 H 0.05 0.16 0.21 -0.55 8.43 8.31 1ny6A1 GLY 264 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 1ny6A1 GLY 264 HA3 0.07 0.04 0.43 -0.51 4.01 4.04 1ny6A1 GLY 265 H 0.11 0.56 -0.36 -0.55 8.43 8.19 1ny6A1 GLY 265 HA2 0.09 0.09 0.42 -0.51 4.01 4.10 1ny6A1 GLY 265 HA3 0.14 -0.09 0.18 -0.51 4.01 3.73 1ny6A1 ARG 266 H 0.10 -0.08 0.19 -0.55 8.46 8.12 1ny6A1 ARG 266 HA 0.18 0.22 0.84 -0.75 4.34 4.82 1ny6A1 ARG 266 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1ny6A1 ARG 266 HB3 0.07 -0.00 -0.01 -0.04 1.80 1.82 1ny6A1 ARG 266 HG2 0.06 0.05 -0.33 -0.04 1.67 1.41 1ny6A1 ARG 266 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 1ny6A1 ARG 266 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 1ny6A1 ARG 266 HD3 0.06 -0.04 0.05 -0.04 3.22 3.25 1ny6A1 LYS 267 H 0.04 -0.09 0.18 -0.55 8.42 8.00 1ny6A1 LYS 267 HA -0.05 0.14 0.64 -0.75 4.32 4.30 1ny6A1 LYS 267 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.79 1ny6A1 LYS 267 HB3 -0.08 0.11 -0.01 -0.04 1.79 1.77 1ny6A1 LYS 267 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1ny6A1 LYS 267 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1ny6A1 LYS 267 HD2 0.02 -0.15 0.04 -0.04 1.69 1.57 1ny6A1 LYS 267 HD3 0.01 -0.01 0.08 -0.04 1.68 1.72 1ny6A1 LYS 267 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1ny6A1 LYS 267 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1ny6A1 GLU 268 H -0.25 0.15 0.12 -0.55 8.60 8.08 1ny6A1 GLU 268 HA -0.93 0.13 0.55 -0.75 4.29 3.29 1ny6A1 GLU 268 HB2 -0.53 -0.01 0.05 -0.04 2.09 1.56 1ny6A1 GLU 268 HB3 -0.30 -0.02 0.13 -0.04 1.99 1.76 1ny6A1 GLU 268 HG2 -0.36 0.05 -0.20 -0.04 2.34 1.79 1ny6A1 GLU 268 HG3 -0.72 -0.03 -0.17 -0.04 2.34 1.38 1ny6A1 ILE 269 H -0.55 0.51 0.39 -0.55 8.25 8.04 1ny6A1 ILE 269 HA -0.31 0.06 0.69 -0.75 4.18 3.86 1ny6A1 ILE 269 HB -1.01 0.01 0.03 -0.04 1.89 0.88 1ny6A1 ILE 269 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.36 1ny6A1 ILE 269 HG13 -0.14 0.02 -0.03 -0.04 1.21 1.01 1ny6A1 ILE 269 HG23 -0.29 -0.00 -0.23 -0.04 0.93 0.37 1ny6A1 ILE 269 HD13 -0.11 -0.08 -0.16 -0.04 0.88 0.49 1ny6A1 GLU 270 H -0.25 0.18 0.24 -0.55 8.60 8.23 1ny6A1 GLU 270 HA -0.27 0.34 1.12 -0.75 4.29 4.72 1ny6A1 GLU 270 HB2 -0.17 -0.07 -0.05 -0.04 2.09 1.75 1ny6A1 GLU 270 HB3 -0.13 -0.08 0.09 -0.04 1.99 1.83 1ny6A1 GLU 270 HG2 -0.08 0.00 -0.09 -0.04 2.34 2.13 1ny6A1 GLU 270 HG3 -0.10 0.23 -0.11 -0.04 2.34 2.32 1ny6A1 VAL 271 H -0.10 0.82 0.36 -0.55 8.24 8.77 1ny6A1 VAL 271 HA -0.03 0.14 0.76 -0.75 4.13 4.24 1ny6A1 VAL 271 HB 0.04 -0.07 -0.02 -0.04 2.12 2.03 1ny6A1 VAL 271 HG13 0.05 -0.03 -0.39 -0.04 0.97 0.56 1ny6A1 VAL 271 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.60 1ny6A1 ASN 272 H 0.02 0.12 0.11 -0.55 8.53 8.22 1ny6A1 ASN 272 HA -0.00 0.28 1.01 -0.75 4.76 5.29 1ny6A1 ASN 272 HB2 0.00 0.02 -0.01 -0.04 2.88 2.85 1ny6A1 ASN 272 HB3 0.02 -0.10 0.28 -0.04 2.79 2.95 1ny6A1 ASN 272 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1ny6A1 ASN 272 HD22 0.01 0.06 0.09 -0.04 7.74 7.85 1ny6A1 VAL 273 H 0.01 0.27 0.04 -0.55 8.24 8.00 1ny6A1 VAL 273 HA 0.10 0.52 1.04 -0.75 4.13 5.03 1ny6A1 VAL 273 HB 0.08 -0.06 -0.03 -0.04 2.12 2.07 1ny6A1 VAL 273 HG13 0.26 -0.01 -0.28 -0.04 0.97 0.89 1ny6A1 VAL 273 HG23 0.25 0.01 -0.25 -0.04 0.95 0.92 1ny6A1 ARG 274 H 0.11 0.64 0.24 -0.55 8.46 8.90 1ny6A1 ARG 274 HA 0.08 0.20 0.65 -0.75 4.34 4.51 1ny6A1 ARG 274 HB2 0.08 0.07 -0.06 -0.04 1.90 1.95 1ny6A1 ARG 274 HB3 0.13 -0.12 0.15 -0.04 1.80 1.91 1ny6A1 ARG 274 HG2 0.06 0.04 -0.13 -0.04 1.67 1.59 1ny6A1 ARG 274 HG3 0.06 0.05 -0.03 -0.04 1.67 1.71 1ny6A1 ARG 274 HD2 0.13 -0.12 -0.09 -0.04 3.22 3.10 1ny6A1 ARG 274 HD3 0.09 0.10 -0.34 -0.04 3.22 3.02 1ny6A1 ILE 275 H 0.11 0.00 0.00 -0.55 8.25 7.81 1ny6A1 ILE 275 HA 0.13 0.14 0.46 -0.75 4.18 4.15 1ny6A1 ILE 275 HB 0.12 -0.01 0.08 -0.04 1.89 2.05 1ny6A1 ILE 275 HG12 0.22 -0.07 -0.03 -0.04 1.49 1.57 1ny6A1 ILE 275 HG13 0.26 -0.03 -0.07 -0.04 1.21 1.33 1ny6A1 ILE 275 HG23 0.14 -0.03 -0.07 -0.04 0.93 0.94 1ny6A1 ILE 275 HD13 0.11 0.01 0.05 -0.04 0.88 1.00 1ny6A1 LEU 276 H 0.15 0.51 0.28 -0.55 8.37 8.76 1ny6A1 LEU 276 HA 0.09 0.26 1.04 -0.75 4.35 5.00 1ny6A1 LEU 276 HB2 0.15 -0.16 0.07 -0.04 1.64 1.65 1ny6A1 LEU 276 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1ny6A1 LEU 276 HG 0.14 0.16 -0.37 -0.04 1.64 1.53 1ny6A1 LEU 276 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 1ny6A1 LEU 276 HD23 0.07 0.09 0.00 -0.04 0.89 1.01 1ny6A1 ALA 277 H 0.12 0.40 0.21 -0.55 8.40 8.59 1ny6A1 ALA 277 HA 0.20 0.03 0.65 -0.75 4.34 4.48 1ny6A1 ALA 277 HB3 0.13 -0.01 0.14 -0.04 1.41 1.63 1ny6A1 ALA 278 H 0.19 0.36 0.46 -0.55 8.40 8.87 1ny6A1 ALA 278 HA 0.12 0.43 0.78 -0.75 4.34 4.92 1ny6A1 ALA 278 HB3 0.35 -0.01 0.01 -0.04 1.41 1.72 1ny6A1 THR 279 H 0.09 0.47 0.34 -0.55 8.28 8.64 1ny6A1 THR 279 HA 0.05 -0.17 0.54 -0.75 4.39 4.06 1ny6A1 THR 279 HB 0.03 0.20 -0.01 -0.04 4.32 4.50 1ny6A1 THR 279 HG23 -0.00 0.05 -0.20 -0.04 1.22 1.03 1ny6A1 ASN 280 H 0.02 0.03 0.28 -0.55 8.53 8.31 1ny6A1 ASN 280 HA 0.03 0.57 1.07 -0.75 4.76 5.68 1ny6A1 ASN 280 HB2 0.03 -0.03 0.27 -0.04 2.88 3.11 1ny6A1 ASN 280 HB3 0.03 -0.10 0.08 -0.04 2.79 2.76 1ny6A1 ASN 280 HD21 0.01 0.08 0.01 -0.04 7.03 7.08 1ny6A1 ASN 280 HD22 0.02 -0.07 0.06 -0.04 7.74 7.71 1ny6A1 ARG 281 H -0.00 -0.18 0.15 -0.55 8.46 7.88 1ny6A1 ARG 281 HA -0.01 0.19 0.63 -0.75 4.34 4.40 1ny6A1 ARG 281 HB2 -0.03 -0.02 -0.04 -0.04 1.90 1.76 1ny6A1 ARG 281 HB3 -0.02 0.10 0.06 -0.04 1.80 1.89 1ny6A1 ARG 281 HG2 -0.00 0.09 -0.03 -0.04 1.67 1.69 1ny6A1 ARG 281 HG3 -0.00 -0.30 0.12 -0.04 1.67 1.45 1ny6A1 ARG 281 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1ny6A1 ARG 281 HD3 0.00 0.11 -0.00 -0.04 3.22 3.28 1ny6A1 ASN 282 H -0.03 0.20 0.12 -0.55 8.53 8.27 1ny6A1 ASN 282 HA -0.06 0.14 0.65 -0.75 4.76 4.73 1ny6A1 ASN 282 HB2 -0.03 0.12 0.07 -0.04 2.88 3.00 1ny6A1 ASN 282 HB3 -0.04 0.02 0.18 -0.04 2.79 2.91 1ny6A1 ASN 282 HD21 -0.07 0.06 -0.04 -0.04 7.03 6.93 1ny6A1 ASN 282 HD22 -0.07 0.04 0.04 -0.04 7.74 7.71 1ny6A1 ILE 283 H -0.16 0.28 0.11 -0.55 8.25 7.93 1ny6A1 ILE 283 HA -0.33 0.10 0.31 -0.75 4.18 3.52 1ny6A1 ILE 283 HB -0.51 -0.02 0.07 -0.04 1.89 1.39 1ny6A1 ILE 283 HG12 -0.14 0.04 0.04 -0.04 1.49 1.39 1ny6A1 ILE 283 HG13 -0.13 0.10 -0.07 -0.04 1.21 1.07 1ny6A1 ILE 283 HG23 -0.68 0.02 -0.18 -0.04 0.93 0.04 1ny6A1 ILE 283 HD13 -0.44 -0.01 -0.15 -0.04 0.88 0.24 1ny6A1 LYS 284 H -0.34 0.17 -0.05 -0.55 8.42 7.64 1ny6A1 LYS 284 HA -0.31 0.09 0.30 -0.75 4.32 3.64 1ny6A1 LYS 284 HB2 -0.12 -0.02 -0.02 -0.04 1.87 1.66 1ny6A1 LYS 284 HB3 -0.11 0.09 -0.01 -0.04 1.79 1.72 1ny6A1 LYS 284 HG2 -0.27 0.07 0.01 -0.04 1.46 1.23 1ny6A1 LYS 284 HG3 -0.41 -0.11 0.05 -0.04 1.46 0.95 1ny6A1 LYS 284 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1ny6A1 LYS 284 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 1ny6A1 LYS 284 HE2 0.18 0.05 -0.03 -0.04 2.99 3.15 1ny6A1 LYS 284 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 1ny6A1 GLU 285 H -0.11 0.06 -0.66 -0.55 8.60 7.34 1ny6A1 GLU 285 HA -0.05 0.11 0.47 -0.75 4.29 4.07 1ny6A1 GLU 285 HB2 -0.05 -0.09 0.05 -0.04 2.09 1.96 1ny6A1 GLU 285 HB3 -0.04 0.10 0.02 -0.04 1.99 2.02 1ny6A1 GLU 285 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1ny6A1 GLU 285 HG3 -0.02 0.00 0.01 -0.04 2.34 2.30 1ny6A1 LEU 286 H -0.09 0.37 -0.00 -0.55 8.37 8.10 1ny6A1 LEU 286 HA 0.00 0.03 0.47 -0.75 4.35 4.10 1ny6A1 LEU 286 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 1ny6A1 LEU 286 HB3 0.08 -0.00 -0.14 -0.04 1.64 1.54 1ny6A1 LEU 286 HG -0.06 0.25 0.03 -0.04 1.64 1.81 1ny6A1 LEU 286 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1ny6A1 LEU 286 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1ny6A1 VAL 287 H -0.09 0.60 -0.23 -0.55 8.24 7.98 1ny6A1 VAL 287 HA 0.07 0.15 0.33 -0.75 4.13 3.93 1ny6A1 VAL 287 HB -0.10 0.16 0.03 -0.04 2.12 2.18 1ny6A1 VAL 287 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.81 1ny6A1 VAL 287 HG23 -0.18 0.05 -0.32 -0.04 0.95 0.46 1ny6A1 LYS 288 H -0.03 0.29 -0.31 -0.55 8.42 7.82 1ny6A1 LYS 288 HA -0.00 0.09 0.53 -0.75 4.32 4.19 1ny6A1 LYS 288 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1ny6A1 LYS 288 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1ny6A1 LYS 288 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 1ny6A1 LYS 288 HG3 -0.02 0.01 0.10 -0.04 1.46 1.50 1ny6A1 LYS 288 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1ny6A1 LYS 288 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1ny6A1 LYS 288 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ny6A1 LYS 288 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ny6A1 GLU 289 H -0.00 0.34 -0.07 -0.55 8.60 8.32 1ny6A1 GLU 289 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1ny6A1 GLU 289 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 1ny6A1 GLU 289 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1ny6A1 GLU 289 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1ny6A1 GLU 289 HG3 -0.01 0.45 0.16 -0.04 2.34 2.90 1ny6A1 GLY 290 H 0.02 0.21 -0.75 -0.55 8.43 7.36 1ny6A1 GLY 290 HA2 0.02 0.05 0.26 -0.51 4.01 3.83 1ny6A1 GLY 290 HA3 0.01 0.13 0.63 -0.51 4.01 4.26 1ny6A1 LYS 291 H 0.05 0.36 -0.04 -0.55 8.42 8.22 1ny6A1 LYS 291 HA 0.03 0.15 0.70 -0.75 4.32 4.45 1ny6A1 LYS 291 HB2 0.05 -0.02 0.07 -0.04 1.87 1.94 1ny6A1 LYS 291 HB3 0.07 -0.01 0.15 -0.04 1.79 1.95 1ny6A1 LYS 291 HG2 0.02 0.08 -0.24 -0.04 1.46 1.29 1ny6A1 LYS 291 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 1ny6A1 LYS 291 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1ny6A1 LYS 291 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1ny6A1 LYS 291 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1ny6A1 LYS 291 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 1ny6A1 PHE 292 H 0.10 0.27 -0.23 -0.55 8.34 7.93 1ny6A1 PHE 292 HA 0.01 0.09 0.40 -0.75 4.62 4.36 1ny6A1 PHE 292 HB2 -0.01 0.10 -0.42 -0.04 3.15 2.78 1ny6A1 PHE 292 HB3 -0.03 -0.06 -0.37 -0.04 3.06 2.55 1ny6A1 PHE 292 HD2 0.02 0.12 -0.23 -0.04 7.28 7.14 1ny6A1 PHE 292 HE2 0.08 0.02 -0.16 -0.04 7.38 7.28 1ny6A1 PHE 292 HZ 0.10 0.04 -0.13 -0.04 7.32 7.28 1ny6A1 ARG 293 H -0.72 0.15 0.03 -0.55 8.46 7.37 1ny6A1 ARG 293 HA -0.02 0.14 0.50 -0.75 4.34 4.20 1ny6A1 ARG 293 HB2 -0.22 -0.01 0.08 -0.04 1.90 1.70 1ny6A1 ARG 293 HB3 -0.04 -0.07 -0.05 -0.04 1.80 1.60 1ny6A1 ARG 293 HG2 -0.10 0.07 -0.00 -0.04 1.67 1.59 1ny6A1 ARG 293 HG3 -0.23 -0.01 0.01 -0.04 1.67 1.41 1ny6A1 ARG 293 HD2 -0.06 0.10 0.02 -0.04 3.22 3.24 1ny6A1 ARG 293 HD3 -0.06 0.00 -0.13 -0.04 3.22 3.00 1ny6A1 GLU 294 H 0.02 0.26 0.23 -0.55 8.60 8.57 1ny6A1 GLU 294 HA -0.00 0.08 0.41 -0.75 4.29 4.02 1ny6A1 GLU 294 HB2 -0.04 0.13 0.17 -0.04 2.09 2.31 1ny6A1 GLU 294 HB3 -0.05 -0.05 0.19 -0.04 1.99 2.04 1ny6A1 GLU 294 HG2 -0.46 -0.02 -0.16 -0.04 2.34 1.66 1ny6A1 GLU 294 HG3 -0.25 -0.01 0.01 -0.04 2.34 2.06 1ny6A1 ASP 295 H -0.00 0.14 -0.02 -0.55 8.40 7.97 1ny6A1 ASP 295 HA 0.04 0.09 0.30 -0.75 4.63 4.31 1ny6A1 ASP 295 HB2 0.07 0.09 0.06 -0.04 2.71 2.89 1ny6A1 ASP 295 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 1ny6A1 LEU 296 H 0.10 0.05 -0.83 -0.55 8.37 7.14 1ny6A1 LEU 296 HA 0.11 0.16 0.56 -0.75 4.35 4.43 1ny6A1 LEU 296 HB2 -0.00 -0.06 -0.04 -0.04 1.64 1.50 1ny6A1 LEU 296 HB3 0.14 0.09 0.03 -0.04 1.64 1.87 1ny6A1 LEU 296 HG -0.01 -0.06 -0.05 -0.04 1.64 1.47 1ny6A1 LEU 296 HD13 0.50 -0.00 -0.38 -0.04 0.93 1.00 1ny6A1 LEU 296 HD23 0.12 0.02 0.01 -0.04 0.89 0.99 1ny6A1 TYR 297 H 0.37 0.41 -0.07 -0.55 8.29 8.46 1ny6A1 TYR 297 HA 0.16 0.01 0.30 -0.75 4.56 4.28 1ny6A1 TYR 297 HB2 0.03 -0.06 0.02 -0.04 3.06 3.00 1ny6A1 TYR 297 HB3 -0.04 0.21 0.21 -0.04 2.98 3.32 1ny6A1 TYR 297 HD2 -0.14 0.01 -0.08 -0.04 7.15 6.90 1ny6A1 TYR 297 HE2 0.13 0.02 -0.09 -0.04 6.85 6.86 1ny6A1 TYR 298 H 0.04 0.42 -0.09 -0.55 8.29 8.11 1ny6A1 TYR 298 HA -0.34 0.04 0.32 -0.75 4.56 3.82 1ny6A1 TYR 298 HB2 0.03 0.00 0.03 -0.04 3.06 3.08 1ny6A1 TYR 298 HB3 -0.02 0.07 -0.09 -0.04 2.98 2.90 1ny6A1 TYR 298 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.05 1ny6A1 TYR 298 HE2 0.17 -0.01 -0.05 -0.04 6.85 6.92 1ny6A1 ARG 299 H 0.13 0.23 -0.38 -0.55 8.46 7.88 1ny6A1 ARG 299 HA 0.05 0.04 0.30 -0.75 4.34 3.98 1ny6A1 ARG 299 HB2 0.09 0.11 0.13 -0.04 1.90 2.19 1ny6A1 ARG 299 HB3 0.07 0.02 0.00 -0.04 1.80 1.85 1ny6A1 ARG 299 HG2 0.09 -0.08 0.04 -0.04 1.67 1.68 1ny6A1 ARG 299 HG3 0.08 -0.02 0.07 -0.04 1.67 1.75 1ny6A1 ARG 299 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 1ny6A1 ARG 299 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 1ny6A1 LEU 300 H 0.00 0.30 -0.57 -0.55 8.37 7.55 1ny6A1 LEU 300 HA 0.04 0.19 0.65 -0.75 4.35 4.47 1ny6A1 LEU 300 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1ny6A1 LEU 300 HB3 0.06 -0.08 -0.11 -0.04 1.64 1.47 1ny6A1 LEU 300 HG 0.15 0.13 -0.09 -0.04 1.64 1.78 1ny6A1 LEU 300 HD13 0.20 -0.06 -0.09 -0.04 0.93 0.94 1ny6A1 LEU 300 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1ny6A1 GLY 301 H -0.21 0.44 -0.04 -0.55 8.43 8.08 1ny6A1 GLY 301 HA2 -0.14 -0.07 0.23 -0.51 4.01 3.52 1ny6A1 GLY 301 HA3 -0.32 -0.09 0.25 -0.51 4.01 3.34 1ny6A1 VAL 302 H -0.04 0.14 -1.01 -0.55 8.24 6.79 1ny6A1 VAL 302 HA -0.03 -0.04 0.33 -0.75 4.13 3.63 1ny6A1 VAL 302 HB 0.00 0.14 0.11 -0.04 2.12 2.33 1ny6A1 VAL 302 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1ny6A1 VAL 302 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1ny6A1 ILE 303 H -0.00 0.44 -0.00 -0.55 8.25 8.14 1ny6A1 ILE 303 HA -0.00 0.15 0.91 -0.75 4.18 4.49 1ny6A1 ILE 303 HB 0.01 -0.05 0.19 -0.04 1.89 2.00 1ny6A1 ILE 303 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 1ny6A1 ILE 303 HG13 0.01 0.03 -0.09 -0.04 1.21 1.12 1ny6A1 ILE 303 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1ny6A1 ILE 303 HD13 -0.00 0.02 -0.24 -0.04 0.88 0.62 1ny6A1 GLU 304 H 0.01 0.23 0.09 -0.55 8.60 8.38 1ny6A1 GLU 304 HA 0.03 0.22 1.01 -0.75 4.29 4.79 1ny6A1 GLU 304 HB2 0.01 0.08 -0.09 -0.04 2.09 2.04 1ny6A1 GLU 304 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 1ny6A1 GLU 304 HG2 0.05 -0.06 -0.21 -0.04 2.34 2.07 1ny6A1 GLU 304 HG3 0.07 -0.02 -0.10 -0.04 2.34 2.25 1ny6A1 ILE 305 H 0.03 0.56 0.27 -0.55 8.25 8.56 1ny6A1 ILE 305 HA 0.02 0.16 0.96 -0.75 4.18 4.57 1ny6A1 ILE 305 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 1ny6A1 ILE 305 HG12 0.01 0.09 -0.12 -0.04 1.49 1.42 1ny6A1 ILE 305 HG13 0.01 -0.00 -0.58 -0.04 1.21 0.61 1ny6A1 ILE 305 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.69 1ny6A1 ILE 305 HD13 0.00 0.00 -0.16 -0.04 0.88 0.69 1ny6A1 GLU 306 H 0.03 0.22 0.07 -0.55 8.60 8.37 1ny6A1 GLU 306 HA 0.03 0.01 0.58 -0.75 4.29 4.16 1ny6A1 GLU 306 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1ny6A1 GLU 306 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1ny6A1 GLU 306 HG2 0.03 0.01 -0.07 -0.04 2.34 2.26 1ny6A1 GLU 306 HG3 0.03 0.03 -0.19 -0.04 2.34 2.17 1ny6A1 ILE 307 H 0.03 0.51 0.25 -0.55 8.25 8.50 1ny6A1 ILE 307 HA 0.04 0.21 0.84 -0.75 4.18 4.52 1ny6A1 ILE 307 HB 0.03 -0.13 0.24 -0.04 1.89 2.00 1ny6A1 ILE 307 HG12 0.04 0.13 0.00 -0.04 1.49 1.62 1ny6A1 ILE 307 HG13 0.04 -0.20 0.02 -0.04 1.21 1.02 1ny6A1 ILE 307 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1ny6A1 ILE 307 HD13 0.05 0.00 -0.14 -0.04 0.88 0.75 1ny6A1 PRO 308 HA 0.02 0.11 0.69 -0.51 4.44 4.75 1ny6A1 PRO 308 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1ny6A1 PRO 308 HB3 0.02 0.01 0.04 -0.04 2.02 2.06 1ny6A1 PRO 308 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1ny6A1 PRO 308 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 1ny6A1 PRO 308 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 1ny6A1 PRO 308 HD3 0.03 0.33 0.17 -0.04 3.65 4.14 1ny6A1 PRO 309 HA 0.03 0.03 0.42 -0.51 4.44 4.41 1ny6A1 PRO 309 HB2 0.04 0.02 0.04 -0.04 2.28 2.33 1ny6A1 PRO 309 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1ny6A1 PRO 309 HG2 0.02 -0.00 -0.00 -0.04 2.03 2.01 1ny6A1 PRO 309 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 1ny6A1 PRO 309 HD2 0.02 0.11 0.24 -0.04 3.68 4.02 1ny6A1 PRO 309 HD3 0.03 0.11 0.23 -0.04 3.65 3.98 1ny6A1 LEU 310 H 0.05 0.14 0.18 -0.55 8.37 8.19 1ny6A1 LEU 310 HA -0.01 0.07 0.35 -0.75 4.35 4.00 1ny6A1 LEU 310 HB2 0.07 -0.07 0.20 -0.04 1.64 1.79 1ny6A1 LEU 310 HB3 0.08 0.15 -0.10 -0.04 1.64 1.73 1ny6A1 LEU 310 HG -0.12 -0.06 -0.01 -0.04 1.64 1.41 1ny6A1 LEU 310 HD13 -0.59 0.02 -0.17 -0.04 0.93 0.15 1ny6A1 LEU 310 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1ny6A1 ARG 311 H 0.10 0.17 -0.17 -0.55 8.46 8.00 1ny6A1 ARG 311 HA 0.12 0.13 0.27 -0.75 4.34 4.10 1ny6A1 ARG 311 HB2 -0.03 -0.00 0.16 -0.04 1.90 1.99 1ny6A1 ARG 311 HB3 -0.01 0.49 0.21 -0.04 1.80 2.44 1ny6A1 ARG 311 HG2 0.02 -0.13 -0.05 -0.04 1.67 1.47 1ny6A1 ARG 311 HG3 0.01 0.03 -0.31 -0.04 1.67 1.36 1ny6A1 ARG 311 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1ny6A1 ARG 311 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 1ny6A1 GLU 312 H 0.03 0.51 -0.98 -0.55 8.60 7.61 1ny6A1 GLU 312 HA 0.02 0.16 0.89 -0.75 4.29 4.60 1ny6A1 GLU 312 HB2 0.02 0.08 0.02 -0.04 2.09 2.17 1ny6A1 GLU 312 HB3 0.01 -0.06 0.22 -0.04 1.99 2.12 1ny6A1 GLU 312 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 1ny6A1 GLU 312 HG3 0.01 -0.06 -0.23 -0.04 2.34 2.02 1ny6A1 ARG 313 H 0.02 0.61 0.02 -0.55 8.46 8.57 1ny6A1 ARG 313 HA 0.00 0.07 0.71 -0.75 4.34 4.37 1ny6A1 ARG 313 HB2 -0.02 0.07 0.11 -0.04 1.90 2.01 1ny6A1 ARG 313 HB3 -0.03 -0.16 0.22 -0.04 1.80 1.79 1ny6A1 ARG 313 HG2 0.00 -0.17 0.02 -0.04 1.67 1.49 1ny6A1 ARG 313 HG3 0.01 0.28 -0.64 -0.04 1.67 1.27 1ny6A1 ARG 313 HD2 0.00 0.02 -0.08 -0.04 3.22 3.12 1ny6A1 ARG 313 HD3 -0.00 0.20 -0.44 -0.04 3.22 2.94 1ny6A1 LYS 314 H 0.02 0.29 0.06 -0.55 8.42 8.23 1ny6A1 LYS 314 HA 0.03 0.08 0.41 -0.75 4.32 4.09 1ny6A1 LYS 314 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1ny6A1 LYS 314 HB3 0.03 0.04 0.14 -0.04 1.79 1.96 1ny6A1 LYS 314 HG2 0.08 0.15 0.12 -0.04 1.46 1.76 1ny6A1 LYS 314 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 1ny6A1 LYS 314 HD2 0.02 -0.08 0.05 -0.04 1.69 1.64 1ny6A1 LYS 314 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 1ny6A1 LYS 314 HE2 0.02 -0.07 0.06 -0.04 2.99 2.95 1ny6A1 LYS 314 HE3 0.04 0.25 0.12 -0.04 2.99 3.35 1ny6A1 GLU 315 H -0.01 -0.03 -0.81 -0.55 8.60 7.21 1ny6A1 GLU 315 HA -0.02 0.14 0.44 -0.75 4.29 4.10 1ny6A1 GLU 315 HB2 -0.01 -0.16 0.04 -0.04 2.09 1.92 1ny6A1 GLU 315 HB3 -0.01 0.20 0.10 -0.04 1.99 2.25 1ny6A1 GLU 315 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 1ny6A1 GLU 315 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 1ny6A1 ASP 316 H -0.05 0.94 -0.11 -0.55 8.40 8.64 1ny6A1 ASP 316 HA -0.10 0.11 0.79 -0.75 4.63 4.68 1ny6A1 ASP 316 HB2 -0.09 0.19 0.17 -0.04 2.71 2.94 1ny6A1 ASP 316 HB3 -0.15 -0.05 -0.02 -0.04 2.70 2.43 1ny6A1 ILE 317 H -0.08 0.20 0.00 -0.55 8.25 7.82 1ny6A1 ILE 317 HA -0.26 -0.04 0.34 -0.75 4.18 3.47 1ny6A1 ILE 317 HB -0.02 0.09 0.12 -0.04 1.89 2.04 1ny6A1 ILE 317 HG12 -0.40 -0.07 -0.05 -0.04 1.49 0.93 1ny6A1 ILE 317 HG13 -0.09 -0.09 -0.01 -0.04 1.21 0.98 1ny6A1 ILE 317 HG23 -0.05 0.06 -0.32 -0.04 0.93 0.57 1ny6A1 ILE 317 HD13 0.30 0.07 -0.02 -0.04 0.88 1.19 1ny6A1 ILE 318 H -0.08 0.24 -0.15 -0.55 8.25 7.71 1ny6A1 ILE 318 HA -0.20 -0.00 0.29 -0.75 4.18 3.50 1ny6A1 ILE 318 HB -0.06 0.06 -0.13 -0.04 1.89 1.72 1ny6A1 ILE 318 HG12 -0.04 -0.00 0.05 -0.04 1.49 1.46 1ny6A1 ILE 318 HG13 -0.05 0.01 0.00 -0.04 1.21 1.13 1ny6A1 ILE 318 HG23 -0.09 -0.00 0.00 -0.04 0.93 0.80 1ny6A1 ILE 318 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.81 1ny6A1 PRO 319 HA -0.06 0.12 0.52 -0.51 4.44 4.51 1ny6A1 PRO 319 HB2 -0.12 -0.06 0.07 -0.04 2.28 2.13 1ny6A1 PRO 319 HB3 -0.07 0.04 0.02 -0.04 2.02 1.97 1ny6A1 PRO 319 HG2 -0.06 0.27 0.10 -0.04 2.03 2.30 1ny6A1 PRO 319 HG3 -0.05 0.02 -0.05 -0.04 2.03 1.91 1ny6A1 PRO 319 HD2 -0.10 0.03 -0.61 -0.04 3.68 2.95 1ny6A1 PRO 319 HD3 -0.07 0.01 -0.26 -0.04 3.65 3.29 1ny6A1 LEU 320 H -0.18 0.70 0.05 -0.55 8.37 8.39 1ny6A1 LEU 320 HA -0.34 0.01 0.41 -0.75 4.35 3.68 1ny6A1 LEU 320 HB2 -0.23 0.09 0.19 -0.04 1.64 1.65 1ny6A1 LEU 320 HB3 -0.37 -0.06 -0.01 -0.04 1.64 1.17 1ny6A1 LEU 320 HG -0.25 0.01 0.07 -0.04 1.64 1.44 1ny6A1 LEU 320 HD13 -0.20 -0.03 -0.21 -0.04 0.93 0.45 1ny6A1 LEU 320 HD23 -0.35 -0.01 0.03 -0.04 0.89 0.52 1ny6A1 ALA 321 H -0.18 0.62 0.04 -0.55 8.40 8.34 1ny6A1 ALA 321 HA 0.21 -0.04 0.29 -0.75 4.34 4.05 1ny6A1 ALA 321 HB3 -0.35 0.00 -0.01 -0.04 1.41 1.02 1ny6A1 ASN 322 H -0.07 0.33 -0.63 -0.55 8.53 7.62 1ny6A1 ASN 322 HA 0.40 -0.07 0.36 -0.75 4.76 4.69 1ny6A1 ASN 322 HB2 0.00 0.29 0.24 -0.04 2.88 3.37 1ny6A1 ASN 322 HB3 0.06 0.02 -0.00 -0.04 2.79 2.83 1ny6A1 ASN 322 HD21 0.15 -0.09 0.04 -0.04 7.03 7.08 1ny6A1 ASN 322 HD22 0.02 0.18 0.06 -0.04 7.74 7.95 1ny6A1 HIS 323 H -0.03 0.57 -0.06 -0.55 8.41 8.35 1ny6A1 HIS 323 HA -0.09 0.04 0.49 -0.75 4.63 4.31 1ny6A1 HIS 323 HB2 -0.27 -0.03 0.20 -0.04 3.26 3.13 1ny6A1 HIS 323 HB3 -0.60 -0.12 0.27 -0.04 3.20 2.71 1ny6A1 HIS 323 HD2 -0.08 -0.01 0.06 -0.04 6.97 6.90 1ny6A1 HIS 323 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 1ny6A1 PHE 324 H -0.27 0.37 -0.01 -0.55 8.34 7.87 1ny6A1 PHE 324 HA -0.31 -0.05 0.37 -0.75 4.62 3.87 1ny6A1 PHE 324 HB2 0.14 0.19 0.15 -0.04 3.15 3.59 1ny6A1 PHE 324 HB3 0.33 -0.03 -0.03 -0.04 3.06 3.29 1ny6A1 PHE 324 HD2 -0.10 -0.01 -0.11 -0.04 7.28 7.03 1ny6A1 PHE 324 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.17 1ny6A1 PHE 324 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.15 1ny6A1 LEU 325 H 0.37 0.86 0.01 -0.55 8.37 9.06 1ny6A1 LEU 325 HA 0.21 -0.05 0.25 -0.75 4.35 4.00 1ny6A1 LEU 325 HB2 0.28 -0.06 0.00 -0.04 1.64 1.82 1ny6A1 LEU 325 HB3 0.20 0.13 -0.03 -0.04 1.64 1.89 1ny6A1 LEU 325 HG -0.20 -0.05 -0.07 -0.04 1.64 1.29 1ny6A1 LEU 325 HD13 -1.02 -0.03 -0.18 -0.04 0.93 -0.34 1ny6A1 LEU 325 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.52 1ny6A1 LYS 326 H 0.03 0.49 -0.75 -0.55 8.42 7.63 1ny6A1 LYS 326 HA -0.02 0.08 0.58 -0.75 4.32 4.21 1ny6A1 LYS 326 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 1ny6A1 LYS 326 HB3 -0.07 0.36 0.32 -0.04 1.79 2.35 1ny6A1 LYS 326 HG2 -0.07 -0.04 -0.28 -0.04 1.46 1.03 1ny6A1 LYS 326 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1ny6A1 LYS 326 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1ny6A1 LYS 326 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1ny6A1 LYS 326 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1ny6A1 LYS 326 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ny6A1 LYS 327 H -0.26 0.37 0.16 -0.55 8.42 8.13 1ny6A1 LYS 327 HA -0.27 0.04 0.38 -0.75 4.32 3.72 1ny6A1 LYS 327 HB2 -0.54 0.01 0.11 -0.04 1.87 1.41 1ny6A1 LYS 327 HB3 -0.97 -0.04 0.25 -0.04 1.79 0.99 1ny6A1 LYS 327 HG2 -0.76 -0.02 -0.22 -0.04 1.46 0.42 1ny6A1 LYS 327 HG3 -0.36 0.02 -0.00 -0.04 1.46 1.07 1ny6A1 LYS 327 HD2 -0.47 -0.02 0.00 -0.04 1.69 1.16 1ny6A1 LYS 327 HD3 -0.75 -0.04 -0.02 -0.04 1.68 0.83 1ny6A1 LYS 327 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.79 1ny6A1 LYS 327 HE3 -0.16 0.01 -0.03 -0.04 2.99 2.77 1ny6A1 PHE 328 H -0.51 0.42 -0.01 -0.55 8.34 7.68 1ny6A1 PHE 328 HA -0.23 -0.02 0.48 -0.75 4.62 4.09 1ny6A1 PHE 328 HB2 0.02 0.11 0.02 -0.04 3.15 3.26 1ny6A1 PHE 328 HB3 0.10 0.01 0.03 -0.04 3.06 3.16 1ny6A1 PHE 328 HD2 -0.08 0.04 -0.15 -0.04 7.28 7.05 1ny6A1 PHE 328 HE2 -0.16 -0.01 0.01 -0.04 7.38 7.18 1ny6A1 PHE 328 HZ -0.16 -0.05 -0.01 -0.04 7.32 7.05 1ny6A1 SER 329 H 0.08 0.46 -0.21 -0.55 8.46 8.24 1ny6A1 SER 329 HA 0.07 -0.06 0.41 -0.75 4.49 4.15 1ny6A1 SER 329 HB2 -0.00 0.08 0.28 -0.04 3.95 4.27 1ny6A1 SER 329 HB3 -0.01 0.07 0.23 -0.04 3.93 4.17 1ny6A1 ARG 330 H -0.05 0.34 -0.65 -0.55 8.46 7.55 1ny6A1 ARG 330 HA -0.03 0.06 0.75 -0.75 4.34 4.37 1ny6A1 ARG 330 HB2 -0.05 0.02 0.08 -0.04 1.90 1.91 1ny6A1 ARG 330 HB3 -0.09 0.24 0.19 -0.04 1.80 2.09 1ny6A1 ARG 330 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.63 1ny6A1 ARG 330 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 1ny6A1 ARG 330 HD2 -0.08 0.04 -0.12 -0.04 3.22 3.02 1ny6A1 ARG 330 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.04 1ny6A1 LYS 331 H -0.12 0.19 0.17 -0.55 8.42 8.11 1ny6A1 LYS 331 HA -0.15 0.05 0.51 -0.75 4.32 3.97 1ny6A1 LYS 331 HB2 -0.23 -0.02 0.06 -0.04 1.87 1.63 1ny6A1 LYS 331 HB3 -0.32 -0.07 0.22 -0.04 1.79 1.58 1ny6A1 LYS 331 HG2 -1.12 0.05 -0.49 -0.04 1.46 -0.13 1ny6A1 LYS 331 HG3 -0.31 -0.02 0.03 -0.04 1.46 1.12 1ny6A1 LYS 331 HD2 -0.10 -0.04 -0.04 -0.04 1.69 1.47 1ny6A1 LYS 331 HD3 -0.99 -0.02 -0.06 -0.04 1.68 0.56 1ny6A1 LYS 331 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 1ny6A1 LYS 331 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 1ny6A1 TYR 332 H -0.03 0.69 -0.06 -0.55 8.29 8.34 1ny6A1 TYR 332 HA 0.01 0.16 0.81 -0.75 4.56 4.79 1ny6A1 TYR 332 HB2 0.00 0.04 -0.06 -0.04 3.06 3.00 1ny6A1 TYR 332 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.02 1ny6A1 TYR 332 HD2 0.01 0.05 -0.07 -0.04 7.15 7.09 1ny6A1 TYR 332 HE2 -0.10 -0.05 -0.04 -0.04 6.85 6.62 1ny6A1 ALA 333 H 0.02 0.22 -0.58 -0.55 8.40 7.52 1ny6A1 ALA 333 HA 0.01 0.09 0.31 -0.75 4.34 4.01 1ny6A1 ALA 333 HB3 0.02 0.00 -0.01 -0.04 1.41 1.39 1ny6A1 LYS 334 H 0.04 0.45 0.01 -0.55 8.42 8.36 1ny6A1 LYS 334 HA 0.01 0.16 0.94 -0.75 4.32 4.68 1ny6A1 LYS 334 HB2 0.06 -0.09 0.05 -0.04 1.87 1.84 1ny6A1 LYS 334 HB3 0.00 -0.02 -0.08 -0.04 1.79 1.65 1ny6A1 LYS 334 HG2 0.07 0.10 -0.27 -0.04 1.46 1.32 1ny6A1 LYS 334 HG3 0.03 0.07 -0.12 -0.04 1.46 1.40 1ny6A1 LYS 334 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1ny6A1 LYS 334 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 1ny6A1 LYS 334 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1ny6A1 LYS 334 HE3 -0.02 0.24 0.08 -0.04 2.99 3.24 1ny6A1 GLU 335 H -0.02 0.18 0.08 -0.55 8.60 8.30 1ny6A1 GLU 335 HA -0.05 0.10 0.38 -0.75 4.29 3.97 1ny6A1 GLU 335 HB2 -0.05 -0.07 0.17 -0.04 2.09 2.09 1ny6A1 GLU 335 HB3 -0.03 0.00 0.11 -0.04 1.99 2.03 1ny6A1 GLU 335 HG2 -0.03 0.06 0.06 -0.04 2.34 2.39 1ny6A1 GLU 335 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.24 1ny6A1 VAL 336 H -0.06 0.73 -0.29 -0.55 8.24 8.07 1ny6A1 VAL 336 HA -0.20 0.09 0.82 -0.75 4.13 4.09 1ny6A1 VAL 336 HB -0.07 0.04 0.10 -0.04 2.12 2.16 1ny6A1 VAL 336 HG13 -0.18 -0.05 -0.31 -0.04 0.97 0.39 1ny6A1 VAL 336 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 1ny6A1 GLU 337 H -0.45 0.52 0.37 -0.55 8.60 8.49 1ny6A1 GLU 337 HA -0.13 0.15 0.62 -0.75 4.29 4.17 1ny6A1 GLU 337 HB2 -0.69 -0.04 0.11 -0.04 2.09 1.43 1ny6A1 GLU 337 HB3 -0.12 -0.05 0.03 -0.04 1.99 1.81 1ny6A1 GLU 337 HG2 -0.15 0.03 -0.06 -0.04 2.34 2.12 1ny6A1 GLU 337 HG3 -0.34 0.10 0.08 -0.04 2.34 2.14 1ny6A1 GLY 338 H -0.32 0.30 0.23 -0.55 8.43 8.09 1ny6A1 GLY 338 HA2 -0.14 0.08 0.26 -0.51 4.01 3.70 1ny6A1 GLY 338 HA3 0.16 0.13 0.50 -0.51 4.01 4.28 1ny6A1 PHE 339 H 0.69 0.18 0.14 -0.55 8.34 8.80 1ny6A1 PHE 339 HA 0.17 0.04 0.77 -0.75 4.62 4.83 1ny6A1 PHE 339 HB2 0.09 0.02 0.02 -0.04 3.15 3.24 1ny6A1 PHE 339 HB3 0.10 -0.05 0.08 -0.04 3.06 3.14 1ny6A1 PHE 339 HD2 0.10 -0.03 -0.00 -0.04 7.28 7.31 1ny6A1 PHE 339 HE2 0.09 0.05 -0.15 -0.04 7.38 7.32 1ny6A1 PHE 339 HZ 0.12 0.12 -0.19 -0.04 7.32 7.33 1ny6A1 THR 340 H 0.22 0.57 0.38 -0.55 8.28 8.90 1ny6A1 THR 340 HA 0.02 0.23 0.62 -0.75 4.39 4.50 1ny6A1 THR 340 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 1ny6A1 THR 340 HG23 0.01 0.06 -0.08 -0.04 1.22 1.16 1ny6A1 LYS 341 H 0.01 0.21 0.16 -0.55 8.42 8.25 1ny6A1 LYS 341 HA 0.04 0.16 0.37 -0.75 4.32 4.14 1ny6A1 LYS 341 HB2 0.00 0.05 0.20 -0.04 1.87 2.08 1ny6A1 LYS 341 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 1ny6A1 LYS 341 HG2 0.01 0.06 0.04 -0.04 1.46 1.54 1ny6A1 LYS 341 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1ny6A1 LYS 341 HD2 0.02 -0.01 -0.15 -0.04 1.69 1.51 1ny6A1 LYS 341 HD3 0.03 -0.07 0.01 -0.04 1.68 1.60 1ny6A1 LYS 341 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1ny6A1 LYS 341 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1ny6A1 SER 342 H 0.03 0.14 0.02 -0.55 8.46 8.10 1ny6A1 SER 342 HA 0.03 0.13 0.34 -0.75 4.49 4.24 1ny6A1 SER 342 HB2 0.02 0.13 0.13 -0.04 3.95 4.18 1ny6A1 SER 342 HB3 0.03 -0.06 0.11 -0.04 3.93 3.97 1ny6A1 ALA 343 H 0.09 0.05 -0.60 -0.55 8.40 7.39 1ny6A1 ALA 343 HA 0.11 0.02 0.47 -0.75 4.34 4.18 1ny6A1 ALA 343 HB3 0.21 -0.04 0.10 -0.04 1.41 1.64 1ny6A1 GLN 344 H 0.11 0.77 0.13 -0.55 8.47 8.93 1ny6A1 GLN 344 HA -0.02 -0.04 0.30 -0.75 4.36 3.85 1ny6A1 GLN 344 HB2 0.04 0.06 0.17 -0.04 2.15 2.37 1ny6A1 GLN 344 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 1ny6A1 GLN 344 HG2 -0.05 -0.04 -0.01 -0.04 2.40 2.26 1ny6A1 GLN 344 HG3 0.13 0.10 -0.14 -0.04 2.39 2.44 1ny6A1 GLN 344 HE21 0.07 -0.02 -0.09 -0.04 6.97 6.89 1ny6A1 GLN 344 HE22 0.13 0.14 -0.37 -0.04 7.69 7.55 1ny6A1 GLU 345 H 0.05 0.50 -0.41 -0.55 8.60 8.19 1ny6A1 GLU 345 HA 0.04 0.04 0.36 -0.75 4.29 3.98 1ny6A1 GLU 345 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 1ny6A1 GLU 345 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 1ny6A1 GLU 345 HG2 0.02 0.01 -0.03 -0.04 2.34 2.31 1ny6A1 GLU 345 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.21 1ny6A1 LEU 346 H 0.06 0.31 -0.01 -0.55 8.37 8.18 1ny6A1 LEU 346 HA 0.05 0.01 0.35 -0.75 4.35 4.01 1ny6A1 LEU 346 HB2 0.06 0.04 0.22 -0.04 1.64 1.92 1ny6A1 LEU 346 HB3 0.08 0.00 0.11 -0.04 1.64 1.80 1ny6A1 LEU 346 HG 0.03 -0.00 0.03 -0.04 1.64 1.66 1ny6A1 LEU 346 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1ny6A1 LEU 346 HD23 -0.00 0.10 -0.15 -0.04 0.89 0.81 1ny6A1 LEU 347 H 0.13 0.48 -0.21 -0.55 8.37 8.22 1ny6A1 LEU 347 HA 0.47 -0.05 0.30 -0.75 4.35 4.31 1ny6A1 LEU 347 HB2 0.07 0.16 0.00 -0.04 1.64 1.83 1ny6A1 LEU 347 HB3 0.19 -0.07 -0.08 -0.04 1.64 1.64 1ny6A1 LEU 347 HG 0.15 0.08 -0.10 -0.04 1.64 1.72 1ny6A1 LEU 347 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.52 1ny6A1 LEU 347 HD23 0.38 -0.02 -0.07 -0.04 0.89 1.14 1ny6A1 LEU 348 H 0.13 0.53 -0.31 -0.55 8.37 8.17 1ny6A1 LEU 348 HA 0.22 -0.04 0.56 -0.75 4.35 4.33 1ny6A1 LEU 348 HB2 0.07 0.16 0.19 -0.04 1.64 2.01 1ny6A1 LEU 348 HB3 0.07 -0.10 0.10 -0.04 1.64 1.66 1ny6A1 LEU 348 HG 0.04 0.29 0.11 -0.04 1.64 2.03 1ny6A1 LEU 348 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 1ny6A1 LEU 348 HD23 0.03 -0.06 0.06 -0.04 0.89 0.88 1ny6A1 SER 349 H 0.09 0.41 -0.05 -0.55 8.46 8.36 1ny6A1 SER 349 HA 0.02 0.06 0.61 -0.75 4.49 4.43 1ny6A1 SER 349 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.87 1ny6A1 SER 349 HB3 0.02 -0.06 0.01 -0.04 3.93 3.87 1ny6A1 TYR 350 H 0.03 0.51 0.01 -0.55 8.29 8.29 1ny6A1 TYR 350 HA -0.36 0.02 0.36 -0.75 4.56 3.82 1ny6A1 TYR 350 HB2 -0.56 0.08 0.06 -0.04 3.06 2.60 1ny6A1 TYR 350 HB3 -1.64 0.05 0.00 -0.04 2.98 1.35 1ny6A1 TYR 350 HD2 -1.69 0.07 -0.01 -0.04 7.15 5.48 1ny6A1 TYR 350 HE2 -0.20 -0.04 0.03 -0.04 6.85 6.60 1ny6A1 PRO 351 HA -0.33 0.23 0.57 -0.51 4.44 4.41 1ny6A1 PRO 351 HB2 -1.04 -0.04 -0.02 -0.04 2.28 1.14 1ny6A1 PRO 351 HB3 -0.47 0.10 0.11 -0.04 2.02 1.73 1ny6A1 PRO 351 HG2 -1.50 -0.16 0.07 -0.04 2.03 0.40 1ny6A1 PRO 351 HG3 -0.62 0.07 0.08 -0.04 2.03 1.52 1ny6A1 PRO 351 HD2 -1.61 0.03 0.24 -0.04 3.68 2.30 1ny6A1 PRO 351 HD3 -0.52 0.23 0.19 -0.04 3.65 3.50 1ny6A1 TRP 352 H -1.20 0.11 -0.21 -0.55 7.97 6.12 1ny6A1 TRP 352 HA 0.22 -0.04 0.31 -0.75 4.62 4.35 1ny6A1 TRP 352 HB2 -0.02 0.11 -0.09 -0.04 3.23 3.19 1ny6A1 TRP 352 HB3 0.07 -0.17 0.10 -0.04 3.23 3.19 1ny6A1 TRP 352 HD1 0.03 0.07 -0.26 -0.04 7.22 7.02 1ny6A1 TRP 352 HE1 0.07 0.99 0.17 -0.04 10.20 11.39 1ny6A1 TRP 352 HE3 0.20 -0.15 -0.09 -0.04 7.59 7.51 1ny6A1 TRP 352 HZ2 -0.01 -0.02 0.03 -0.04 7.44 7.41 1ny6A1 TRP 352 HZ3 -0.09 0.03 -0.26 -0.04 7.13 6.77 1ny6A1 TRP 352 HH2 -0.12 0.01 -0.06 -0.04 7.19 6.97 1ny6A1 TYR 353 H -0.03 0.13 0.03 -0.55 8.29 7.87 1ny6A1 TYR 353 HA 0.05 0.18 0.42 -0.75 4.56 4.45 1ny6A1 TYR 353 HB2 0.05 -0.05 0.09 -0.04 3.06 3.10 1ny6A1 TYR 353 HB3 0.02 0.05 0.04 -0.04 2.98 3.05 1ny6A1 TYR 353 HD2 -0.06 -0.02 0.03 -0.04 7.15 7.06 1ny6A1 TYR 353 HE2 -0.19 0.04 0.01 -0.04 6.85 6.67 1ny6A1 GLY 354 H 0.34 0.03 -0.02 -0.55 8.43 8.24 1ny6A1 GLY 354 HA2 0.16 0.19 0.45 -0.51 4.01 4.30 1ny6A1 GLY 354 HA3 0.21 -0.06 0.31 -0.51 4.01 3.96 1ny6A1 ASN 355 H 0.32 -0.07 -0.81 -0.55 8.53 7.43 1ny6A1 ASN 355 HA 0.20 0.09 0.29 -0.75 4.76 4.59 1ny6A1 ASN 355 HB2 0.07 0.39 0.33 -0.04 2.88 3.62 1ny6A1 ASN 355 HB3 0.05 -0.19 0.25 -0.04 2.79 2.85 1ny6A1 ASN 355 HD21 0.10 0.02 0.05 -0.04 7.03 7.16 1ny6A1 ASN 355 HD22 0.15 0.32 0.13 -0.04 7.74 8.30 1ny6A1 VAL 356 H 0.01 0.48 0.38 -0.55 8.24 8.56 1ny6A1 VAL 356 HA -0.06 0.01 0.30 -0.75 4.13 3.63 1ny6A1 VAL 356 HB 0.01 -0.07 -0.10 -0.04 2.12 1.92 1ny6A1 VAL 356 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 1ny6A1 VAL 356 HG23 -0.06 0.08 0.15 -0.04 0.95 1.07 1ny6A1 ARG 357 H 0.05 0.34 -0.19 -0.55 8.46 8.10 1ny6A1 ARG 357 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1ny6A1 ARG 357 HB2 0.06 0.15 0.16 -0.04 1.90 2.22 1ny6A1 ARG 357 HB3 0.06 0.01 -0.01 -0.04 1.80 1.81 1ny6A1 ARG 357 HG2 0.03 -0.01 0.01 -0.04 1.67 1.67 1ny6A1 ARG 357 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 1ny6A1 ARG 357 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1ny6A1 ARG 357 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.10 1ny6A1 GLU 358 H 0.13 0.17 -0.34 -0.55 8.60 8.01 1ny6A1 GLU 358 HA 0.12 0.05 0.31 -0.75 4.29 4.01 1ny6A1 GLU 358 HB2 0.26 -0.04 0.10 -0.04 2.09 2.37 1ny6A1 GLU 358 HB3 0.46 0.06 -0.01 -0.04 1.99 2.46 1ny6A1 GLU 358 HG2 0.65 0.06 -0.18 -0.04 2.34 2.83 1ny6A1 GLU 358 HG3 0.26 0.03 0.06 -0.04 2.34 2.66 1ny6A1 LEU 359 H -0.05 0.44 -0.50 -0.55 8.37 7.72 1ny6A1 LEU 359 HA -0.18 0.02 0.35 -0.75 4.35 3.78 1ny6A1 LEU 359 HB2 -0.67 0.05 -0.03 -0.04 1.64 0.95 1ny6A1 LEU 359 HB3 -0.11 0.09 -0.08 -0.04 1.64 1.50 1ny6A1 LEU 359 HG -2.19 0.00 -0.04 -0.04 1.64 -0.63 1ny6A1 LEU 359 HD13 -0.53 -0.00 -0.04 -0.04 0.93 0.31 1ny6A1 LEU 359 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1ny6A1 LYS 360 H -0.23 0.46 -0.19 -0.55 8.42 7.90 1ny6A1 LYS 360 HA -1.76 0.01 0.39 -0.75 4.32 2.21 1ny6A1 LYS 360 HB2 -0.42 0.11 0.22 -0.04 1.87 1.73 1ny6A1 LYS 360 HB3 -0.24 0.04 0.18 -0.04 1.79 1.73 1ny6A1 LYS 360 HG2 -0.11 -0.02 -0.07 -0.04 1.46 1.22 1ny6A1 LYS 360 HG3 -0.98 -0.02 0.05 -0.04 1.46 0.47 1ny6A1 LYS 360 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1ny6A1 LYS 360 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1ny6A1 LYS 360 HE2 0.13 0.02 -0.02 -0.04 2.99 3.07 1ny6A1 LYS 360 HE3 0.28 0.01 -0.02 -0.04 2.99 3.22 1ny6A1 ASN 361 H -0.13 0.41 -0.13 -0.55 8.53 8.13 1ny6A1 ASN 361 HA -0.20 0.04 0.48 -0.75 4.76 4.33 1ny6A1 ASN 361 HB2 -0.01 0.04 0.15 -0.04 2.88 3.02 1ny6A1 ASN 361 HB3 -0.04 0.01 -0.01 -0.04 2.79 2.71 1ny6A1 ASN 361 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 1ny6A1 ASN 361 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 1ny6A1 VAL 362 H 0.04 0.78 0.09 -0.55 8.24 8.59 1ny6A1 VAL 362 HA 0.04 0.00 0.29 -0.75 4.13 3.71 1ny6A1 VAL 362 HB 0.21 0.05 0.07 -0.04 2.12 2.41 1ny6A1 VAL 362 HG13 0.18 -0.02 -0.08 -0.04 0.97 1.01 1ny6A1 VAL 362 HG23 0.25 0.13 0.06 -0.04 0.95 1.35 1ny6A1 ILE 363 H -0.07 0.34 -0.85 -0.55 8.25 7.12 1ny6A1 ILE 363 HA 0.08 0.07 0.83 -0.75 4.18 4.41 1ny6A1 ILE 363 HB 0.14 0.15 0.03 -0.04 1.89 2.16 1ny6A1 ILE 363 HG12 0.32 -0.05 -0.16 -0.04 1.49 1.55 1ny6A1 ILE 363 HG13 0.16 0.07 -0.11 -0.04 1.21 1.29 1ny6A1 ILE 363 HG23 0.31 -0.00 -0.17 -0.04 0.93 1.02 1ny6A1 ILE 363 HD13 0.46 -0.01 -0.04 -0.04 0.88 1.25 1ny6A1 GLU 364 H -0.41 0.52 0.16 -0.55 8.60 8.33 1ny6A1 GLU 364 HA -1.15 0.03 0.47 -0.75 4.29 2.89 1ny6A1 GLU 364 HB2 -1.49 0.09 0.19 -0.04 2.09 0.84 1ny6A1 GLU 364 HB3 -0.52 -0.03 0.21 -0.04 1.99 1.62 1ny6A1 GLU 364 HG2 -0.26 0.00 -0.09 -0.04 2.34 1.96 1ny6A1 GLU 364 HG3 -0.75 -0.01 0.05 -0.04 2.34 1.59 1ny6A1 ARG 365 H -0.25 0.55 -0.09 -0.55 8.46 8.11 1ny6A1 ARG 365 HA -0.39 0.02 0.23 -0.75 4.34 3.45 1ny6A1 ARG 365 HB2 -0.14 -0.03 -0.02 -0.04 1.90 1.66 1ny6A1 ARG 365 HB3 -0.05 0.12 -0.09 -0.04 1.80 1.74 1ny6A1 ARG 365 HG2 0.10 0.01 -0.29 -0.04 1.67 1.44 1ny6A1 ARG 365 HG3 -0.29 -0.02 -0.03 -0.04 1.67 1.29 1ny6A1 ARG 365 HD2 0.16 0.02 -0.11 -0.04 3.22 3.25 1ny6A1 ARG 365 HD3 0.31 0.02 -0.08 -0.04 3.22 3.42 1ny6A1 ALA 366 H -0.03 0.20 -0.40 -0.55 8.40 7.63 1ny6A1 ALA 366 HA 0.16 0.03 0.50 -0.75 4.34 4.28 1ny6A1 ALA 366 HB3 0.10 -0.00 0.05 -0.04 1.41 1.51 1ny6A1 VAL 367 H -0.06 0.62 -0.31 -0.55 8.24 7.94 1ny6A1 VAL 367 HA -0.01 -0.02 0.36 -0.75 4.13 3.70 1ny6A1 VAL 367 HB 0.07 0.13 0.18 -0.04 2.12 2.46 1ny6A1 VAL 367 HG13 0.14 -0.03 -0.31 -0.04 0.97 0.73 1ny6A1 VAL 367 HG23 0.14 0.06 0.01 -0.04 0.95 1.12 1ny6A1 LEU 368 H -0.19 0.48 -0.09 -0.55 8.37 8.03 1ny6A1 LEU 368 HA -0.18 0.09 0.38 -0.75 4.35 3.89 1ny6A1 LEU 368 HB2 -0.49 -0.01 0.07 -0.04 1.64 1.17 1ny6A1 LEU 368 HB3 -0.44 -0.01 -0.05 -0.04 1.64 1.09 1ny6A1 LEU 368 HG -0.67 -0.00 -0.04 -0.04 1.64 0.89 1ny6A1 LEU 368 HD13 -0.70 -0.03 -0.10 -0.04 0.93 0.06 1ny6A1 LEU 368 HD23 -0.68 0.01 -0.01 -0.04 0.89 0.16 1ny6A1 PHE 369 H -0.22 0.46 -0.15 -0.55 8.34 7.88 1ny6A1 PHE 369 HA -0.05 0.01 0.35 -0.75 4.62 4.18 1ny6A1 PHE 369 HB2 -0.04 0.03 0.12 -0.04 3.15 3.22 1ny6A1 PHE 369 HB3 -0.03 -0.13 0.03 -0.04 3.06 2.89 1ny6A1 PHE 369 HD2 -0.04 0.00 -0.07 -0.04 7.28 7.13 1ny6A1 PHE 369 HE2 -0.04 -0.04 -0.05 -0.04 7.38 7.21 1ny6A1 PHE 369 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.17 1ny6A1 SER 370 H 0.04 0.25 -0.83 -0.55 8.46 7.37 1ny6A1 SER 370 HA 0.05 -0.23 0.34 -0.75 4.49 3.90 1ny6A1 SER 370 HB2 -0.02 -0.18 -0.13 -0.04 3.95 3.58 1ny6A1 SER 370 HB3 -0.00 0.11 0.09 -0.04 3.93 4.08 1ny6A1 GLU 371 H 0.02 -0.14 0.20 -0.55 8.60 8.14 1ny6A1 GLU 371 HA 0.01 0.32 1.00 -0.75 4.29 4.86 1ny6A1 GLU 371 HB2 0.02 -0.14 0.16 -0.04 2.09 2.10 1ny6A1 GLU 371 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.91 1ny6A1 GLU 371 HG2 0.03 0.22 -0.10 -0.04 2.34 2.44 1ny6A1 GLU 371 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 1ny6A1 GLY 372 H 0.02 -0.07 0.12 -0.55 8.43 7.95 1ny6A1 GLY 372 HA2 0.01 0.26 0.80 -0.51 4.01 4.57 1ny6A1 GLY 372 HA3 0.04 -0.15 0.46 -0.51 4.01 3.85 1ny6A1 LYS 373 H 0.03 0.00 0.22 -0.55 8.42 8.12 1ny6A1 LYS 373 HA -0.21 0.63 0.98 -0.75 4.32 4.96 1ny6A1 LYS 373 HB2 -0.09 -0.10 0.14 -0.04 1.87 1.78 1ny6A1 LYS 373 HB3 -0.69 -0.07 0.16 -0.04 1.79 1.16 1ny6A1 LYS 373 HG2 -0.14 0.24 0.13 -0.04 1.46 1.65 1ny6A1 LYS 373 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.28 1ny6A1 LYS 373 HD2 0.05 -0.06 0.03 -0.04 1.69 1.67 1ny6A1 LYS 373 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.60 1ny6A1 LYS 373 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1ny6A1 LYS 373 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1ny6A1 PHE 374 H 0.10 -0.04 0.13 -0.55 8.34 7.98 1ny6A1 PHE 374 HA -0.06 0.35 1.06 -0.75 4.62 5.22 1ny6A1 PHE 374 HB2 0.00 -0.10 0.01 -0.04 3.15 3.02 1ny6A1 PHE 374 HB3 0.01 -0.04 0.09 -0.04 3.06 3.07 1ny6A1 PHE 374 HD2 0.01 0.09 -0.11 -0.04 7.28 7.23 1ny6A1 PHE 374 HE2 0.02 0.03 -0.09 -0.04 7.38 7.30 1ny6A1 PHE 374 HZ 0.01 0.03 -0.05 -0.04 7.32 7.28 1ny6A1 ILE 375 H 0.14 0.42 0.25 -0.55 8.25 8.50 1ny6A1 ILE 375 HA 0.06 0.16 0.97 -0.75 4.18 4.61 1ny6A1 ILE 375 HB -0.14 -0.06 -0.00 -0.04 1.89 1.65 1ny6A1 ILE 375 HG12 -0.04 0.12 -0.24 -0.04 1.49 1.28 1ny6A1 ILE 375 HG13 -0.15 -0.06 -0.49 -0.04 1.21 0.47 1ny6A1 ILE 375 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.86 1ny6A1 ILE 375 HD13 -0.28 0.02 -0.25 -0.04 0.88 0.33 1ny6A1 ASP 376 H 0.08 0.21 0.18 -0.55 8.40 8.32 1ny6A1 ASP 376 HA 0.12 0.12 0.71 -0.75 4.63 4.82 1ny6A1 ASP 376 HB2 0.05 -0.11 0.15 -0.04 2.71 2.76 1ny6A1 ASP 376 HB3 0.07 0.03 -0.01 -0.04 2.70 2.75 1ny6A1 ARG 377 H 0.06 0.13 -0.02 -0.55 8.46 8.07 1ny6A1 ARG 377 HA 0.05 0.08 0.28 -0.75 4.34 4.00 1ny6A1 ARG 377 HB2 0.03 -0.07 0.09 -0.04 1.90 1.90 1ny6A1 ARG 377 HB3 0.02 0.08 -0.07 -0.04 1.80 1.80 1ny6A1 ARG 377 HG2 0.02 0.05 0.01 -0.04 1.67 1.70 1ny6A1 ARG 377 HG3 0.02 0.05 0.05 -0.04 1.67 1.74 1ny6A1 ARG 377 HD2 0.04 -0.04 0.05 -0.04 3.22 3.23 1ny6A1 ARG 377 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 1ny6A1 GLY 378 H 0.03 -0.12 -0.71 -0.55 8.43 7.09 1ny6A1 GLY 378 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 1ny6A1 GLY 378 HA3 0.02 -0.03 0.32 -0.51 4.01 3.80 1ny6A1 GLU 379 H 0.03 0.04 0.10 -0.55 8.60 8.23 1ny6A1 GLU 379 HA -0.03 0.12 0.41 -0.75 4.29 4.03 1ny6A1 GLU 379 HB2 0.08 -0.09 0.08 -0.04 2.09 2.11 1ny6A1 GLU 379 HB3 0.12 0.08 -0.00 -0.04 1.99 2.14 1ny6A1 GLU 379 HG2 0.08 0.16 -0.16 -0.04 2.34 2.38 1ny6A1 GLU 379 HG3 0.03 0.09 -0.04 -0.04 2.34 2.38 1ny6A1 LEU 380 H 0.07 0.15 -0.28 -0.55 8.37 7.76 1ny6A1 LEU 380 HA 0.07 0.05 0.32 -0.75 4.35 4.04 1ny6A1 LEU 380 HB2 0.08 -0.02 -0.14 -0.04 1.64 1.52 1ny6A1 LEU 380 HB3 0.05 0.05 -0.15 -0.04 1.64 1.56 1ny6A1 LEU 380 HG 0.19 -0.03 -0.14 -0.04 1.64 1.61 1ny6A1 LEU 380 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 1ny6A1 LEU 380 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.88 1ny6A1 SER 381 H 0.02 0.64 -0.04 -0.55 8.46 8.53 1ny6A1 SER 381 HA -0.01 0.02 0.19 -0.75 4.49 3.94 1ny6A1 SER 381 HB2 -0.01 -0.05 -0.00 -0.04 3.95 3.85 1ny6A1 SER 381 HB3 0.00 -0.09 0.11 -0.04 3.93 3.91 1ny6A1 CYS 382 H -0.03 0.27 -0.68 -0.55 8.50 7.52 1ny6A1 CYS 382 HA -0.06 -0.05 0.30 -0.75 4.58 4.03 1ny6A1 CYS 382 HB2 -0.05 0.17 0.10 -0.04 2.97 3.16 1ny6A1 CYS 382 HB3 -0.14 -0.10 0.06 -0.04 2.97 2.75 1ny6A1 LEU 383 H -0.02 0.83 -0.36 -0.55 8.37 8.27 1ny6A1 LEU 383 HA -0.01 0.13 0.86 -0.75 4.35 4.57 1ny6A1 LEU 383 HB2 -0.07 -0.34 0.22 -0.04 1.64 1.40 1ny6A1 LEU 383 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.59 1ny6A1 LEU 383 HG 0.04 0.20 0.08 -0.04 1.64 1.92 1ny6A1 LEU 383 HD13 0.08 -0.04 0.01 -0.04 0.93 0.94 1ny6A1 LEU 383 HD23 0.09 -0.02 -0.36 -0.04 0.89 0.55 1ny6A1 VAL 384 H -0.17 0.11 0.02 -0.55 8.24 7.65 1ny6A1 VAL 384 HA -0.37 0.02 0.13 -0.75 4.13 3.16 1ny6A1 VAL 384 HB -0.37 0.01 -0.03 -0.04 2.12 1.69 1ny6A1 VAL 384 HG13 -1.43 -0.01 -0.01 -0.04 0.97 -0.53 1ny6A1 VAL 384 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68