============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 19 0.840 -1.536 11.876 -3.517 -99.200 -91.000 HIS 20 0.900 -4.596 15.724 -3.260 -99.200 -91.000 HIS 23 0.900 -3.435 10.697 -10.469 -99.200 -91.000 PHE 34 1.000 -16.046 2.183 1.303 -99.200 -91.000 TYR 44 0.840 -5.890 7.679 -4.894 -99.200 -91.000 PHE 51 1.000 -11.522 7.813 -7.213 -99.200 -91.000 HIS 52 0.900 -7.610 0.697 -10.721 -99.200 -91.000 PHE 57 1.000 -8.418 -2.929 -4.989 -99.200 -91.000 HIS 71 0.900 3.020 -15.329 -17.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul5A20 VAL 135 H -0.00 0.03 0.04 -0.55 8.24 7.76 1ul5A20 VAL 135 HA 0.00 -0.10 0.21 -0.75 4.13 3.49 1ul5A20 VAL 135 HB 0.00 -0.01 0.03 -0.04 2.12 2.09 1ul5A20 VAL 135 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 1ul5A20 VAL 135 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1ul5A20 ALA 136 H 0.01 0.08 0.09 -0.55 8.40 8.03 1ul5A20 ALA 136 HA 0.02 0.14 0.82 -0.75 4.34 4.57 1ul5A20 ALA 136 HB3 0.02 -0.01 0.21 -0.04 1.41 1.60 1ul5A20 ARG 137 H 0.03 0.19 0.12 -0.55 8.46 8.24 1ul5A20 ARG 137 HA 0.02 -0.09 0.39 -0.75 4.34 3.90 1ul5A20 ARG 137 HB2 0.01 0.08 -0.29 -0.04 1.90 1.66 1ul5A20 ARG 137 HB3 0.02 0.03 -0.15 -0.04 1.80 1.66 1ul5A20 ARG 137 HG2 0.03 -0.01 -0.54 -0.04 1.67 1.11 1ul5A20 ARG 137 HG3 0.01 0.17 -0.03 -0.04 1.67 1.79 1ul5A20 ARG 137 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.05 1ul5A20 ARG 137 HD3 0.01 0.01 -0.16 -0.04 3.22 3.04 1ul5A20 CYS 138 H 0.02 0.03 -0.06 -0.55 8.50 7.94 1ul5A20 CYS 138 HA 0.10 0.35 0.06 -0.75 4.58 4.34 1ul5A20 CYS 138 HB2 0.03 -0.18 0.11 -0.04 2.97 2.88 1ul5A20 CYS 138 HB3 0.03 -0.17 0.31 -0.04 2.97 3.10 1ul5A20 GLN 139 H 0.11 0.48 0.36 -0.55 8.47 8.88 1ul5A20 GLN 139 HA 0.05 0.12 0.54 -0.75 4.36 4.32 1ul5A20 GLN 139 HB2 0.06 -0.05 0.20 -0.04 2.15 2.33 1ul5A20 GLN 139 HB3 0.06 0.05 0.12 -0.04 2.02 2.20 1ul5A20 GLN 139 HG2 0.08 0.00 0.13 -0.04 2.40 2.58 1ul5A20 GLN 139 HG3 0.13 0.11 0.21 -0.04 2.39 2.81 1ul5A20 GLN 139 HE21 0.23 0.08 0.02 -0.04 6.97 7.26 1ul5A20 GLN 139 HE22 0.17 -0.07 0.04 -0.04 7.69 7.79 1ul5A20 VAL 140 H 0.07 0.33 -0.56 -0.55 8.24 7.53 1ul5A20 VAL 140 HA 0.03 0.16 0.73 -0.75 4.13 4.30 1ul5A20 VAL 140 HB -0.01 0.14 0.19 -0.04 2.12 2.40 1ul5A20 VAL 140 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.68 1ul5A20 VAL 140 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.96 1ul5A20 PRO 141 HA 0.01 0.11 0.26 -0.51 4.44 4.31 1ul5A20 PRO 141 HB2 -0.01 0.10 -0.07 -0.04 2.28 2.26 1ul5A20 PRO 141 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 1ul5A20 PRO 141 HG2 -0.02 -0.12 0.15 -0.04 2.03 1.99 1ul5A20 PRO 141 HG3 0.00 0.02 0.20 -0.04 2.03 2.22 1ul5A20 PRO 141 HD2 -0.02 0.04 0.31 -0.04 3.68 3.98 1ul5A20 PRO 141 HD3 0.02 0.30 0.24 -0.04 3.65 4.17 1ul5A20 ASP 142 H -0.03 0.06 -0.23 -0.55 8.40 7.65 1ul5A20 ASP 142 HA -0.02 0.12 0.46 -0.75 4.63 4.44 1ul5A20 ASP 142 HB2 -0.03 -0.06 0.04 -0.04 2.71 2.62 1ul5A20 ASP 142 HB3 -0.02 0.28 0.12 -0.04 2.70 3.04 1ul5A20 CYS 143 H -0.03 0.02 -0.63 -0.55 8.50 7.31 1ul5A20 CYS 143 HA -0.02 0.17 0.87 -0.75 4.58 4.84 1ul5A20 CYS 143 HB2 -0.04 0.02 -0.13 -0.04 2.97 2.77 1ul5A20 CYS 143 HB3 -0.03 -0.07 0.10 -0.04 2.97 2.93 1ul5A20 GLU 144 H -0.01 0.18 -0.06 -0.55 8.60 8.17 1ul5A20 GLU 144 HA 0.01 0.36 0.89 -0.75 4.29 4.79 1ul5A20 GLU 144 HB2 0.00 0.10 -0.01 -0.04 2.09 2.15 1ul5A20 GLU 144 HB3 -0.00 -0.07 0.18 -0.04 1.99 2.07 1ul5A20 GLU 144 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 1ul5A20 GLU 144 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 1ul5A20 ALA 145 H 0.01 0.37 0.07 -0.55 8.40 8.31 1ul5A20 ALA 145 HA -0.01 0.16 0.70 -0.75 4.34 4.43 1ul5A20 ALA 145 HB3 -0.02 -0.05 0.06 -0.04 1.41 1.37 1ul5A20 ASP 146 H -0.01 0.19 0.09 -0.55 8.40 8.12 1ul5A20 ASP 146 HA 0.00 0.27 0.76 -0.75 4.63 4.91 1ul5A20 ASP 146 HB2 -0.00 0.08 0.03 -0.04 2.71 2.78 1ul5A20 ASP 146 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 1ul5A20 ILE 147 H -0.01 0.06 -0.54 -0.55 8.25 7.21 1ul5A20 ILE 147 HA -0.02 0.08 0.39 -0.75 4.18 3.87 1ul5A20 ILE 147 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1ul5A20 ILE 147 HG12 -0.03 -0.12 -0.27 -0.04 1.49 1.03 1ul5A20 ILE 147 HG13 -0.00 0.12 -0.29 -0.04 1.21 0.99 1ul5A20 ILE 147 HG23 -0.08 -0.03 -0.00 -0.04 0.93 0.77 1ul5A20 ILE 147 HD13 0.00 0.03 -0.18 -0.04 0.88 0.69 1ul5A20 SER 148 H -0.01 0.68 0.30 -0.55 8.46 8.89 1ul5A20 SER 148 HA 0.00 0.24 0.79 -0.75 4.49 4.77 1ul5A20 SER 148 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 1ul5A20 SER 148 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1ul5A20 GLU 149 H -0.00 -0.02 -0.60 -0.55 8.60 7.43 1ul5A20 GLU 149 HA 0.00 0.17 0.48 -0.75 4.29 4.18 1ul5A20 GLU 149 HB2 -0.00 0.10 -0.25 -0.04 2.09 1.90 1ul5A20 GLU 149 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.88 1ul5A20 GLU 149 HG2 -0.00 -0.01 0.15 -0.04 2.34 2.44 1ul5A20 GLU 149 HG3 -0.00 0.05 0.09 -0.04 2.34 2.43 1ul5A20 LEU 150 H 0.01 0.16 -0.01 -0.55 8.37 7.99 1ul5A20 LEU 150 HA 0.03 0.17 0.73 -0.75 4.35 4.52 1ul5A20 LEU 150 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 1ul5A20 LEU 150 HB3 0.18 -0.03 -0.14 -0.04 1.64 1.61 1ul5A20 LEU 150 HG 0.01 0.06 0.07 -0.04 1.64 1.73 1ul5A20 LEU 150 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1ul5A20 LEU 150 HD23 -0.47 -0.00 0.03 -0.04 0.89 0.42 1ul5A20 LYS 151 H 0.07 0.19 0.16 -0.55 8.42 8.28 1ul5A20 LYS 151 HA -0.03 0.19 0.89 -0.75 4.32 4.62 1ul5A20 LYS 151 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.90 1ul5A20 LYS 151 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 1ul5A20 LYS 151 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.41 1ul5A20 LYS 151 HG3 -0.00 0.03 -0.35 -0.04 1.46 1.10 1ul5A20 LYS 151 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1ul5A20 LYS 151 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1ul5A20 LYS 151 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1ul5A20 LYS 151 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ul5A20 GLY 152 H -0.10 0.29 0.08 -0.55 8.43 8.16 1ul5A20 GLY 152 HA2 -0.12 0.12 0.29 -0.51 4.01 3.80 1ul5A20 GLY 152 HA3 -0.46 0.08 0.85 -0.51 4.01 3.97 1ul5A20 TYR 153 H -0.98 0.08 0.13 -0.55 8.29 6.97 1ul5A20 TYR 153 HA -0.04 0.29 0.93 -0.75 4.56 4.99 1ul5A20 TYR 153 HB2 0.12 0.09 -0.04 -0.04 3.06 3.19 1ul5A20 TYR 153 HB3 -0.00 0.07 -0.04 -0.04 2.98 2.96 1ul5A20 TYR 153 HD2 0.06 0.04 -0.17 -0.04 7.15 7.04 1ul5A20 TYR 153 HE2 -0.06 0.05 -0.03 -0.04 6.85 6.78 1ul5A20 HIS 154 H -1.29 0.02 0.05 -0.55 8.41 6.65 1ul5A20 HIS 154 HA 0.22 0.19 0.23 -0.75 4.63 4.53 1ul5A20 HIS 154 HB2 -0.08 0.27 -0.21 -0.04 3.26 3.21 1ul5A20 HIS 154 HB3 -0.19 0.06 -0.08 -0.04 3.20 2.95 1ul5A20 HIS 154 HD2 -0.12 0.07 -0.36 -0.04 6.97 6.51 1ul5A20 HIS 154 HE1 -0.24 0.09 0.04 -0.04 7.75 7.60 1ul5A20 LYS 155 H -0.11 -0.04 -0.80 -0.55 8.42 6.92 1ul5A20 LYS 155 HA 0.10 0.06 0.35 -0.75 4.32 4.08 1ul5A20 LYS 155 HB2 0.04 -0.08 -0.33 -0.04 1.87 1.46 1ul5A20 LYS 155 HB3 -0.03 0.03 -0.19 -0.04 1.79 1.56 1ul5A20 LYS 155 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 1ul5A20 LYS 155 HG3 0.02 -0.02 0.01 -0.04 1.46 1.44 1ul5A20 LYS 155 HD2 -0.01 0.21 0.08 -0.04 1.69 1.94 1ul5A20 LYS 155 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.51 1ul5A20 LYS 155 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1ul5A20 LYS 155 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1ul5A20 ARG 156 H -0.03 0.25 -0.34 -0.55 8.46 7.78 1ul5A20 ARG 156 HA -0.08 0.15 0.58 -0.75 4.34 4.24 1ul5A20 ARG 156 HB2 -0.09 -0.05 0.04 -0.04 1.90 1.76 1ul5A20 ARG 156 HB3 -0.27 0.08 0.09 -0.04 1.80 1.66 1ul5A20 ARG 156 HG2 -0.23 0.02 0.16 -0.04 1.67 1.58 1ul5A20 ARG 156 HG3 -0.10 0.01 0.08 -0.04 1.67 1.61 1ul5A20 ARG 156 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1ul5A20 ARG 156 HD3 -0.08 -0.00 0.04 -0.04 3.22 3.14 1ul5A20 HIS 157 H 0.06 0.16 -0.91 -0.55 8.41 7.18 1ul5A20 HIS 157 HA 0.01 0.19 0.64 -0.75 4.63 4.72 1ul5A20 HIS 157 HB2 0.12 -0.06 -0.14 -0.04 3.26 3.14 1ul5A20 HIS 157 HB3 0.00 0.02 -0.06 -0.04 3.20 3.12 1ul5A20 HIS 157 HD2 -0.03 -0.04 0.03 -0.04 6.97 6.88 1ul5A20 HIS 157 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.59 1ul5A20 ARG 158 H 0.06 0.17 -0.06 -0.55 8.46 8.07 1ul5A20 ARG 158 HA 0.06 -0.25 0.33 -0.75 4.34 3.72 1ul5A20 ARG 158 HB2 0.06 0.01 -0.31 -0.04 1.90 1.63 1ul5A20 ARG 158 HB3 0.08 -0.10 0.38 -0.04 1.80 2.12 1ul5A20 ARG 158 HG2 0.04 0.17 0.19 -0.04 1.67 2.03 1ul5A20 ARG 158 HG3 0.03 0.04 0.18 -0.04 1.67 1.88 1ul5A20 ARG 158 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 1ul5A20 ARG 158 HD3 0.05 -0.04 0.05 -0.04 3.22 3.23 1ul5A20 VAL 159 H 0.08 0.37 -0.08 -0.55 8.24 8.06 1ul5A20 VAL 159 HA 0.12 -0.05 0.60 -0.75 4.13 4.05 1ul5A20 VAL 159 HB 0.05 0.25 -0.21 -0.04 2.12 2.17 1ul5A20 VAL 159 HG13 0.13 0.07 -0.16 -0.04 0.97 0.97 1ul5A20 VAL 159 HG23 0.19 0.03 -0.06 -0.04 0.95 1.06 1ul5A20 CYS 160 H 0.02 0.15 0.14 -0.55 8.50 8.27 1ul5A20 CYS 160 HA -0.20 0.18 0.63 -0.75 4.58 4.43 1ul5A20 CYS 160 HB2 -0.11 0.01 0.13 -0.04 2.97 2.96 1ul5A20 CYS 160 HB3 -0.05 0.02 0.11 -0.04 2.97 3.01 1ul5A20 LEU 161 H -0.43 0.20 0.15 -0.55 8.37 7.74 1ul5A20 LEU 161 HA -0.41 0.11 0.37 -0.75 4.35 3.67 1ul5A20 LEU 161 HB2 -0.50 0.02 0.13 -0.04 1.64 1.25 1ul5A20 LEU 161 HB3 -0.21 -0.00 0.10 -0.04 1.64 1.49 1ul5A20 LEU 161 HG -0.04 0.00 0.06 -0.04 1.64 1.63 1ul5A20 LEU 161 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 1ul5A20 LEU 161 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.59 1ul5A20 ARG 162 H -0.14 0.02 -0.30 -0.55 8.46 7.49 1ul5A20 ARG 162 HA -0.06 0.14 0.38 -0.75 4.34 4.04 1ul5A20 ARG 162 HB2 -0.07 -0.04 0.07 -0.04 1.90 1.82 1ul5A20 ARG 162 HB3 -0.06 0.02 -0.05 -0.04 1.80 1.68 1ul5A20 ARG 162 HG2 -0.06 0.04 -0.04 -0.04 1.67 1.58 1ul5A20 ARG 162 HG3 -0.05 0.03 0.06 -0.04 1.67 1.67 1ul5A20 ARG 162 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 1ul5A20 ARG 162 HD3 -0.05 0.06 -0.00 -0.04 3.22 3.19 1ul5A20 CYS 163 H -0.06 0.13 -0.31 -0.55 8.50 7.71 1ul5A20 CYS 163 HA -0.01 0.12 0.46 -0.75 4.58 4.39 1ul5A20 CYS 163 HB2 0.09 0.01 0.08 -0.04 2.97 3.11 1ul5A20 CYS 163 HB3 0.26 0.08 -0.07 -0.04 2.97 3.21 1ul5A20 ALA 164 H -0.12 0.16 -0.31 -0.55 8.40 7.59 1ul5A20 ALA 164 HA -0.68 0.09 0.35 -0.75 4.34 3.35 1ul5A20 ALA 164 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1ul5A20 THR 165 H -0.05 0.16 -0.35 -0.55 8.28 7.49 1ul5A20 THR 165 HA 0.02 0.16 0.76 -0.75 4.39 4.57 1ul5A20 THR 165 HB 0.00 -0.03 0.02 -0.04 4.32 4.28 1ul5A20 THR 165 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1ul5A20 ALA 166 H -0.03 0.19 -0.10 -0.55 8.40 7.90 1ul5A20 ALA 166 HA -0.05 -0.05 0.41 -0.75 4.34 3.90 1ul5A20 ALA 166 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.40 1ul5A20 SER 167 H -0.09 0.04 0.19 -0.55 8.46 8.05 1ul5A20 SER 167 HA 0.07 0.15 0.47 -0.75 4.49 4.42 1ul5A20 SER 167 HB2 0.02 -0.05 0.10 -0.04 3.95 3.97 1ul5A20 SER 167 HB3 0.17 0.02 0.07 -0.04 3.93 4.16 1ul5A20 PHE 168 H -0.35 0.11 0.07 -0.55 8.34 7.62 1ul5A20 PHE 168 HA -0.02 0.13 0.54 -0.75 4.62 4.51 1ul5A20 PHE 168 HB2 -0.07 0.11 0.11 -0.04 3.15 3.27 1ul5A20 PHE 168 HB3 -0.06 0.14 -0.16 -0.04 3.06 2.94 1ul5A20 PHE 168 HD2 -0.05 -0.00 -0.32 -0.04 7.28 6.86 1ul5A20 PHE 168 HE2 -0.03 -0.00 -0.10 -0.04 7.38 7.20 1ul5A20 PHE 168 HZ -0.02 0.01 -0.06 -0.04 7.32 7.20 1ul5A20 VAL 169 H 0.14 0.61 0.30 -0.55 8.24 8.73 1ul5A20 VAL 169 HA -0.11 0.14 0.80 -0.75 4.13 4.21 1ul5A20 VAL 169 HB -0.14 -0.05 -0.08 -0.04 2.12 1.81 1ul5A20 VAL 169 HG13 -0.11 0.05 -0.14 -0.04 0.97 0.73 1ul5A20 VAL 169 HG23 -0.40 0.02 0.01 -0.04 0.95 0.54 1ul5A20 VAL 170 H -0.02 0.18 0.07 -0.55 8.24 7.92 1ul5A20 VAL 170 HA 0.05 0.08 0.52 -0.75 4.13 4.02 1ul5A20 VAL 170 HB 0.00 -0.01 0.23 -0.04 2.12 2.30 1ul5A20 VAL 170 HG13 0.02 0.05 -0.02 -0.04 0.97 0.97 1ul5A20 VAL 170 HG23 0.08 -0.01 0.00 -0.04 0.95 0.98 1ul5A20 LEU 171 H -0.04 0.41 0.27 -0.55 8.37 8.47 1ul5A20 LEU 171 HA -0.06 -0.12 0.34 -0.75 4.35 3.75 1ul5A20 LEU 171 HB2 -0.09 -0.01 0.24 -0.04 1.64 1.74 1ul5A20 LEU 171 HB3 -0.02 0.12 0.10 -0.04 1.64 1.79 1ul5A20 LEU 171 HG -0.04 -0.09 0.23 -0.04 1.64 1.70 1ul5A20 LEU 171 HD13 -0.19 0.01 0.05 -0.04 0.93 0.75 1ul5A20 LEU 171 HD23 0.03 0.04 0.05 -0.04 0.89 0.97 1ul5A20 ASP 172 H -0.01 0.14 0.17 -0.55 8.40 8.15 1ul5A20 ASP 172 HA 0.00 0.05 0.42 -0.75 4.63 4.34 1ul5A20 ASP 172 HB2 0.01 -0.01 0.21 -0.04 2.71 2.89 1ul5A20 ASP 172 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 1ul5A20 GLY 173 H 0.00 0.27 0.35 -0.55 8.43 8.51 1ul5A20 GLY 173 HA2 0.00 0.00 0.31 -0.51 4.01 3.81 1ul5A20 GLY 173 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1ul5A20 GLU 174 H -0.00 0.26 -1.06 -0.55 8.60 7.25 1ul5A20 GLU 174 HA -0.00 0.10 0.63 -0.75 4.29 4.27 1ul5A20 GLU 174 HB2 0.01 0.04 -0.22 -0.04 2.09 1.87 1ul5A20 GLU 174 HB3 0.01 -0.05 -0.19 -0.04 1.99 1.72 1ul5A20 GLU 174 HG2 0.01 0.32 -0.11 -0.04 2.34 2.52 1ul5A20 GLU 174 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1ul5A20 ASN 175 H -0.02 0.18 0.06 -0.55 8.53 8.21 1ul5A20 ASN 175 HA 0.02 0.13 0.75 -0.75 4.76 4.91 1ul5A20 ASN 175 HB2 -0.12 -0.03 0.18 -0.04 2.88 2.87 1ul5A20 ASN 175 HB3 -0.15 0.05 -0.01 -0.04 2.79 2.64 1ul5A20 ASN 175 HD21 -0.08 0.00 0.04 -0.04 7.03 6.95 1ul5A20 ASN 175 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 1ul5A20 LYS 176 H -0.02 0.34 0.46 -0.55 8.42 8.64 1ul5A20 LYS 176 HA 0.03 0.23 1.02 -0.75 4.32 4.85 1ul5A20 LYS 176 HB2 -0.19 -0.09 0.09 -0.04 1.87 1.64 1ul5A20 LYS 176 HB3 0.10 0.05 0.11 -0.04 1.79 2.01 1ul5A20 LYS 176 HG2 0.00 -0.04 -0.30 -0.04 1.46 1.07 1ul5A20 LYS 176 HG3 -0.04 -0.08 0.01 -0.04 1.46 1.31 1ul5A20 LYS 176 HD2 0.11 0.15 -0.40 -0.04 1.69 1.51 1ul5A20 LYS 176 HD3 0.06 -0.02 -0.19 -0.04 1.68 1.49 1ul5A20 LYS 176 HE2 0.13 -0.05 -0.09 -0.04 2.99 2.94 1ul5A20 LYS 176 HE3 0.22 -0.04 -0.51 -0.04 2.99 2.62 1ul5A20 ARG 177 H 0.10 0.42 0.16 -0.55 8.46 8.59 1ul5A20 ARG 177 HA 0.12 0.16 1.01 -0.75 4.34 4.87 1ul5A20 ARG 177 HB2 -0.26 -0.07 -0.17 -0.04 1.90 1.36 1ul5A20 ARG 177 HB3 -0.33 0.00 -0.13 -0.04 1.80 1.30 1ul5A20 ARG 177 HG2 -0.12 0.04 -0.02 -0.04 1.67 1.53 1ul5A20 ARG 177 HG3 0.06 0.26 0.27 -0.04 1.67 2.23 1ul5A20 ARG 177 HD2 -0.06 -0.08 -0.10 -0.04 3.22 2.94 1ul5A20 ARG 177 HD3 -0.39 -0.06 -0.09 -0.04 3.22 2.64 1ul5A20 TYR 178 H 0.34 0.26 0.08 -0.55 8.29 8.42 1ul5A20 TYR 178 HA 0.19 0.01 0.38 -0.75 4.56 4.39 1ul5A20 TYR 178 HB2 0.30 0.01 0.02 -0.04 3.06 3.34 1ul5A20 TYR 178 HB3 0.11 0.11 0.12 -0.04 2.98 3.28 1ul5A20 TYR 178 HD2 -0.16 -0.03 -0.15 -0.04 7.15 6.77 1ul5A20 TYR 178 HE2 -0.17 -0.02 -0.07 -0.04 6.85 6.56 1ul5A20 CYS 179 H -0.39 0.38 0.26 -0.55 8.50 8.21 1ul5A20 CYS 179 HA 0.07 0.26 0.69 -0.75 4.58 4.85 1ul5A20 CYS 179 HB2 0.01 0.09 0.09 -0.04 2.97 3.12 1ul5A20 CYS 179 HB3 -0.43 -0.01 0.20 -0.04 2.97 2.69 1ul5A20 GLN 180 H 0.00 0.44 0.19 -0.55 8.47 8.56 1ul5A20 GLN 180 HA -0.15 0.08 0.42 -0.75 4.36 3.96 1ul5A20 GLN 180 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 1ul5A20 GLN 180 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.12 1ul5A20 GLN 180 HG2 0.24 0.01 -0.02 -0.04 2.40 2.59 1ul5A20 GLN 180 HG3 0.12 0.14 0.13 -0.04 2.39 2.74 1ul5A20 GLN 180 HE21 0.16 0.14 0.05 -0.04 6.97 7.27 1ul5A20 GLN 180 HE22 0.08 -0.04 0.04 -0.04 7.69 7.73 1ul5A20 GLN 181 H -0.23 0.49 -0.08 -0.55 8.47 8.11 1ul5A20 GLN 181 HA -0.07 0.14 0.49 -0.75 4.36 4.16 1ul5A20 GLN 181 HB2 -0.03 -0.15 -0.26 -0.04 2.15 1.67 1ul5A20 GLN 181 HB3 -0.03 0.01 -0.09 -0.04 2.02 1.87 1ul5A20 GLN 181 HG2 -0.03 0.12 0.24 -0.04 2.40 2.69 1ul5A20 GLN 181 HG3 -0.02 -0.04 -0.15 -0.04 2.39 2.15 1ul5A20 GLN 181 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1ul5A20 GLN 181 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 1ul5A20 CYS 182 H -0.19 0.10 0.16 -0.55 8.50 8.01 1ul5A20 CYS 182 HA -0.07 0.26 0.93 -0.75 4.58 4.94 1ul5A20 CYS 182 HB2 -0.20 0.03 0.07 -0.04 2.97 2.82 1ul5A20 CYS 182 HB3 -0.05 0.02 0.10 -0.04 2.97 3.01 1ul5A20 GLY 183 H -0.48 0.24 0.22 -0.55 8.43 7.87 1ul5A20 GLY 183 HA2 -0.78 -0.01 0.34 -0.51 4.01 3.04 1ul5A20 GLY 183 HA3 -1.35 0.19 0.71 -0.51 4.01 3.06 1ul5A20 LYS 184 H -0.36 0.18 -0.50 -0.55 8.42 7.19 1ul5A20 LYS 184 HA -0.35 0.15 0.41 -0.75 4.32 3.78 1ul5A20 LYS 184 HB2 -0.09 -0.04 0.18 -0.04 1.87 1.87 1ul5A20 LYS 184 HB3 -0.07 0.06 0.11 -0.04 1.79 1.84 1ul5A20 LYS 184 HG2 -0.09 0.07 -0.01 -0.04 1.46 1.39 1ul5A20 LYS 184 HG3 -0.36 -0.13 -0.16 -0.04 1.46 0.77 1ul5A20 LYS 184 HD2 0.16 -0.06 -0.03 -0.04 1.69 1.71 1ul5A20 LYS 184 HD3 0.02 0.19 -0.01 -0.04 1.68 1.83 1ul5A20 LYS 184 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 1ul5A20 LYS 184 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1ul5A20 PHE 185 H -0.09 0.13 0.16 -0.55 8.34 7.98 1ul5A20 PHE 185 HA -0.10 0.15 0.70 -0.75 4.62 4.61 1ul5A20 PHE 185 HB2 0.03 -0.00 0.08 -0.04 3.15 3.22 1ul5A20 PHE 185 HB3 0.05 0.00 -0.02 -0.04 3.06 3.05 1ul5A20 PHE 185 HD2 0.09 0.01 -0.17 -0.04 7.28 7.17 1ul5A20 PHE 185 HE2 0.15 0.04 -0.07 -0.04 7.38 7.46 1ul5A20 PHE 185 HZ 0.08 -0.11 -0.06 -0.04 7.32 7.19 1ul5A20 HIS 186 H 0.26 0.33 0.20 -0.55 8.41 8.65 1ul5A20 HIS 186 HA 0.13 0.20 0.86 -0.75 4.63 5.06 1ul5A20 HIS 186 HB2 0.30 0.13 0.03 -0.04 3.26 3.68 1ul5A20 HIS 186 HB3 0.24 -0.01 0.13 -0.04 3.20 3.52 1ul5A20 HIS 186 HD2 0.06 0.15 0.12 -0.04 6.97 7.27 1ul5A20 HIS 186 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.59 1ul5A20 LEU 187 H 0.23 0.15 0.15 -0.55 8.37 8.35 1ul5A20 LEU 187 HA 0.11 0.16 0.75 -0.75 4.35 4.61 1ul5A20 LEU 187 HB2 0.09 0.00 0.14 -0.04 1.64 1.83 1ul5A20 LEU 187 HB3 0.09 -0.09 0.01 -0.04 1.64 1.62 1ul5A20 LEU 187 HG 0.04 0.02 0.05 -0.04 1.64 1.72 1ul5A20 LEU 187 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 1ul5A20 LEU 187 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1ul5A20 LEU 188 H 0.01 0.43 0.29 -0.55 8.37 8.55 1ul5A20 LEU 188 HA -0.22 0.09 0.31 -0.75 4.35 3.77 1ul5A20 LEU 188 HB2 -0.13 0.30 0.14 -0.04 1.64 1.92 1ul5A20 LEU 188 HB3 -0.13 -0.02 -0.06 -0.04 1.64 1.38 1ul5A20 LEU 188 HG -0.31 -0.02 -0.14 -0.04 1.64 1.13 1ul5A20 LEU 188 HD13 -0.44 -0.01 -0.13 -0.04 0.93 0.31 1ul5A20 LEU 188 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.51 1ul5A20 PRO 189 HA 0.03 0.08 0.36 -0.51 4.44 4.41 1ul5A20 PRO 189 HB2 0.03 0.02 -0.07 -0.04 2.28 2.23 1ul5A20 PRO 189 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1ul5A20 PRO 189 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 1ul5A20 PRO 189 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1ul5A20 PRO 189 HD2 0.06 -0.05 -0.13 -0.04 3.68 3.52 1ul5A20 PRO 189 HD3 -0.00 0.12 0.19 -0.04 3.65 3.91 1ul5A20 ASP 190 H 0.16 0.15 -0.63 -0.55 8.40 7.54 1ul5A20 ASP 190 HA 0.03 0.15 0.69 -0.75 4.63 4.74 1ul5A20 ASP 190 HB2 0.05 0.01 0.13 -0.04 2.71 2.86 1ul5A20 ASP 190 HB3 -0.09 -0.09 0.19 -0.04 2.70 2.67 1ul5A20 PHE 191 H 0.15 0.46 -0.24 -0.55 8.34 8.16 1ul5A20 PHE 191 HA -0.00 0.04 0.69 -0.75 4.62 4.59 1ul5A20 PHE 191 HB2 -0.00 0.24 -0.06 -0.04 3.15 3.28 1ul5A20 PHE 191 HB3 0.00 0.02 -0.07 -0.04 3.06 2.96 1ul5A20 PHE 191 HD2 0.02 0.02 -0.30 -0.04 7.28 6.98 1ul5A20 PHE 191 HE2 0.07 -0.03 -0.39 -0.04 7.38 7.00 1ul5A20 PHE 191 HZ 0.11 -0.07 -0.23 -0.04 7.32 7.10 1ul5A20 ASP 192 H 0.03 0.22 0.16 -0.55 8.40 8.26 1ul5A20 ASP 192 HA 0.06 0.18 0.84 -0.75 4.63 4.96 1ul5A20 ASP 192 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.65 1ul5A20 ASP 192 HB3 0.01 -0.04 0.17 -0.04 2.70 2.80 1ul5A20 GLU 193 H 0.03 0.07 0.15 -0.55 8.60 8.31 1ul5A20 GLU 193 HA 0.04 0.12 0.45 -0.75 4.29 4.15 1ul5A20 GLU 193 HB2 0.02 -0.01 0.15 -0.04 2.09 2.22 1ul5A20 GLU 193 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 1ul5A20 GLU 193 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 1ul5A20 GLU 193 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1ul5A20 GLY 194 H 0.03 0.13 0.08 -0.55 8.43 8.12 1ul5A20 GLY 194 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 1ul5A20 GLY 194 HA3 0.01 0.18 0.88 -0.51 4.01 4.57 1ul5A20 LYS 195 H 0.03 0.33 -0.11 -0.55 8.42 8.12 1ul5A20 LYS 195 HA 0.04 0.21 0.86 -0.75 4.32 4.68 1ul5A20 LYS 195 HB2 0.01 0.00 -0.01 -0.04 1.87 1.83 1ul5A20 LYS 195 HB3 0.03 -0.06 0.11 -0.04 1.79 1.82 1ul5A20 LYS 195 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 1ul5A20 LYS 195 HG3 0.01 -0.07 -0.33 -0.04 1.46 1.02 1ul5A20 LYS 195 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 1ul5A20 LYS 195 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1ul5A20 LYS 195 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ul5A20 LYS 195 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1ul5A20 ARG 196 H 0.08 0.16 0.08 -0.55 8.46 8.22 1ul5A20 ARG 196 HA 0.30 0.28 0.84 -0.75 4.34 5.00 1ul5A20 ARG 196 HB2 0.11 -0.02 0.16 -0.04 1.90 2.10 1ul5A20 ARG 196 HB3 0.17 0.06 0.22 -0.04 1.80 2.22 1ul5A20 ARG 196 HG2 0.09 0.04 0.00 -0.04 1.67 1.76 1ul5A20 ARG 196 HG3 0.12 0.06 -0.22 -0.04 1.67 1.59 1ul5A20 ARG 196 HD2 0.06 0.01 -0.08 -0.04 3.22 3.17 1ul5A20 ARG 196 HD3 0.07 -0.04 0.02 -0.04 3.22 3.23 1ul5A20 SER 197 H 0.04 0.17 -0.39 -0.55 8.46 7.73 1ul5A20 SER 197 HA 0.09 0.13 0.86 -0.75 4.49 4.81 1ul5A20 SER 197 HB2 -0.04 0.05 -0.10 -0.04 3.95 3.82 1ul5A20 SER 197 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.81 1ul5A20 CYS 198 H -0.05 0.05 0.09 -0.55 8.50 8.04 1ul5A20 CYS 198 HA -0.57 0.23 0.44 -0.75 4.58 3.93 1ul5A20 CYS 198 HB2 -0.29 0.01 0.01 -0.04 2.97 2.66 1ul5A20 CYS 198 HB3 -0.33 0.06 0.11 -0.04 2.97 2.77 1ul5A20 ARG 199 H -0.29 0.29 0.11 -0.55 8.46 8.02 1ul5A20 ARG 199 HA -0.12 0.08 0.63 -0.75 4.34 4.19 1ul5A20 ARG 199 HB2 -0.15 0.06 0.13 -0.04 1.90 1.91 1ul5A20 ARG 199 HB3 -0.09 -0.01 0.20 -0.04 1.80 1.85 1ul5A20 ARG 199 HG2 -0.08 -0.06 0.01 -0.04 1.67 1.50 1ul5A20 ARG 199 HG3 -0.15 0.11 -0.03 -0.04 1.67 1.56 1ul5A20 ARG 199 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 1ul5A20 ARG 199 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.15 1ul5A20 ARG 200 H -0.11 0.36 -0.47 -0.55 8.46 7.69 1ul5A20 ARG 200 HA -0.08 0.23 0.81 -0.75 4.34 4.55 1ul5A20 ARG 200 HB2 -0.11 -0.01 -0.06 -0.04 1.90 1.68 1ul5A20 ARG 200 HB3 -0.08 0.01 -0.01 -0.04 1.80 1.68 1ul5A20 ARG 200 HG2 -0.05 0.02 0.08 -0.04 1.67 1.67 1ul5A20 ARG 200 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.56 1ul5A20 ARG 200 HD2 -0.04 -0.01 -0.16 -0.04 3.22 2.97 1ul5A20 ARG 200 HD3 -0.03 0.00 -0.23 -0.04 3.22 2.92 1ul5A20 LYS 201 H -0.06 0.11 0.02 -0.55 8.42 7.94 1ul5A20 LYS 201 HA -0.02 0.19 0.73 -0.75 4.32 4.47 1ul5A20 LYS 201 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.80 1ul5A20 LYS 201 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 1ul5A20 LYS 201 HG2 -0.01 0.12 -0.00 -0.04 1.46 1.53 1ul5A20 LYS 201 HG3 -0.02 -0.04 -0.19 -0.04 1.46 1.17 1ul5A20 LYS 201 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1ul5A20 LYS 201 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1ul5A20 LYS 201 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ul5A20 LYS 201 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1ul5A20 LEU 202 H -0.04 0.04 -0.21 -0.55 8.37 7.61 1ul5A20 LEU 202 HA -0.02 0.22 0.69 -0.75 4.35 4.48 1ul5A20 LEU 202 HB2 -0.05 -0.09 0.11 -0.04 1.64 1.56 1ul5A20 LEU 202 HB3 -0.03 0.07 0.04 -0.04 1.64 1.68 1ul5A20 LEU 202 HG -0.03 0.04 -0.02 -0.04 1.64 1.59 1ul5A20 LEU 202 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 1ul5A20 LEU 202 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1ul5A20 GLU 203 H -0.02 0.09 -0.02 -0.55 8.60 8.10 1ul5A20 GLU 203 HA 0.01 0.21 0.65 -0.75 4.29 4.40 1ul5A20 GLU 203 HB2 -0.01 -0.07 -0.17 -0.04 2.09 1.80 1ul5A20 GLU 203 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 1ul5A20 GLU 203 HG2 0.01 0.11 0.08 -0.04 2.34 2.49 1ul5A20 GLU 203 HG3 0.00 0.05 0.04 -0.04 2.34 2.40 1ul5A20 ARG 204 H -0.01 0.02 -0.16 -0.55 8.46 7.76 1ul5A20 ARG 204 HA -0.03 0.09 0.42 -0.75 4.34 4.07 1ul5A20 ARG 204 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 1ul5A20 ARG 204 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.69 1ul5A20 ARG 204 HG2 -0.04 -0.19 -0.10 -0.04 1.67 1.29 1ul5A20 ARG 204 HG3 -0.05 0.17 -0.05 -0.04 1.67 1.69 1ul5A20 ARG 204 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 1ul5A20 ARG 204 HD3 -0.06 0.13 0.07 -0.04 3.22 3.33 1ul5A20 HIS 205 H 0.08 -0.02 -0.13 -0.55 8.41 7.79 1ul5A20 HIS 205 HA -0.01 0.16 0.55 -0.75 4.63 4.57 1ul5A20 HIS 205 HB2 -0.01 0.00 0.06 -0.04 3.26 3.26 1ul5A20 HIS 205 HB3 -0.01 0.01 0.01 -0.04 3.20 3.16 1ul5A20 HIS 205 HD2 -0.01 0.03 0.00 -0.04 6.97 6.94 1ul5A20 HIS 205 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1ul5A20 ASN 206 H 0.20 0.02 0.11 -0.55 8.53 8.31 1ul5A20 ASN 206 HA 0.02 0.11 0.33 -0.75 4.76 4.47 1ul5A20 ASN 206 HB2 0.06 0.02 -0.37 -0.04 2.88 2.55 1ul5A20 ASN 206 HB3 0.03 -0.04 0.15 -0.04 2.79 2.88 1ul5A20 ASN 206 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1ul5A20 ASN 206 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1ul5A20 ASN 207 H -0.17 0.05 0.14 -0.55 8.53 8.01 1ul5A20 ASN 207 HA -0.05 0.22 0.93 -0.75 4.76 5.10 1ul5A20 ASN 207 HB2 -0.35 -0.10 0.08 -0.04 2.88 2.46 1ul5A20 ASN 207 HB3 -0.20 0.03 -0.12 -0.04 2.79 2.46 1ul5A20 ASN 207 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1ul5A20 ASN 207 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1ul5A20 ARG 208 H -0.05 0.17 0.11 -0.55 8.46 8.15 1ul5A20 ARG 208 HA -0.05 0.09 0.71 -0.75 4.34 4.35 1ul5A20 ARG 208 HB2 -0.03 -0.03 0.16 -0.04 1.90 1.96 1ul5A20 ARG 208 HB3 -0.03 0.07 0.11 -0.04 1.80 1.90 1ul5A20 ARG 208 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 1ul5A20 ARG 208 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1ul5A20 ARG 208 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1ul5A20 ARG 208 HD3 -0.02 0.08 -0.03 -0.04 3.22 3.21 1ul5A20 ARG 209 H -0.06 0.16 0.14 -0.55 8.46 8.16 1ul5A20 ARG 209 HA -0.04 0.07 0.42 -0.75 4.34 4.03 1ul5A20 ARG 209 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 1ul5A20 ARG 209 HB3 -0.03 0.15 0.03 -0.04 1.80 1.91 1ul5A20 ARG 209 HG2 -0.03 0.00 0.08 -0.04 1.67 1.68 1ul5A20 ARG 209 HG3 -0.04 0.00 0.06 -0.04 1.67 1.65 1ul5A20 ARG 209 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 1ul5A20 ARG 209 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1ul5A20 LYS 210 H -0.02 0.08 0.08 -0.55 8.42 8.01 1ul5A20 LYS 210 HA -0.02 0.25 0.83 -0.75 4.32 4.63 1ul5A20 LYS 210 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.83 1ul5A20 LYS 210 HB3 -0.01 -0.13 -0.05 -0.04 1.79 1.56 1ul5A20 LYS 210 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1ul5A20 LYS 210 HG3 -0.01 0.09 -0.08 -0.04 1.46 1.41 1ul5A20 LYS 210 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1ul5A20 LYS 210 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1ul5A20 LYS 210 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1ul5A20 LYS 210 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1ul5A20 ARG 211 H -0.01 0.12 0.11 -0.55 8.46 8.12 1ul5A20 ARG 211 HA -0.01 0.18 0.62 -0.75 4.34 4.38 1ul5A20 ARG 211 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 1ul5A20 ARG 211 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.76 1ul5A20 ARG 211 HG2 -0.01 0.02 0.01 -0.04 1.67 1.66 1ul5A20 ARG 211 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.57 1ul5A20 ARG 211 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1ul5A20 ARG 211 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1ul5A20 LYS 212 H -0.01 0.03 -0.04 -0.55 8.42 7.85 1ul5A20 LYS 212 HA -0.01 0.26 0.87 -0.75 4.32 4.70 1ul5A20 LYS 212 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1ul5A20 LYS 212 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.70 1ul5A20 LYS 212 HG2 -0.00 0.10 -0.28 -0.04 1.46 1.23 1ul5A20 LYS 212 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.31 1ul5A20 LYS 212 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1ul5A20 LYS 212 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1ul5A20 LYS 212 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1ul5A20 LYS 212 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1ul5A20 PRO 213 HA -0.01 0.07 0.39 -0.51 4.44 4.38 1ul5A20 PRO 213 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1ul5A20 PRO 213 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 1ul5A20 PRO 213 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1ul5A20 PRO 213 HG3 -0.01 0.08 0.00 -0.04 2.03 2.06 1ul5A20 PRO 213 HD2 -0.01 0.14 0.16 -0.04 3.68 3.93 1ul5A20 PRO 213 HD3 -0.01 0.26 -0.36 -0.04 3.65 3.49 1ul5A20 VAL 214 H -0.00 0.14 -0.28 -0.55 8.24 7.55 1ul5A20 VAL 214 HA -0.00 0.19 0.83 -0.75 4.13 4.40 1ul5A20 VAL 214 HB -0.00 -0.00 0.15 -0.04 2.12 2.22 1ul5A20 VAL 214 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 1ul5A20 VAL 214 HG23 -0.00 -0.02 -0.26 -0.04 0.95 0.62 1ul5A20 ASP 215 H -0.00 0.32 -0.14 -0.55 8.40 8.03 1ul5A20 ASP 215 HA -0.00 0.01 0.45 -0.75 4.63 4.33 1ul5A20 ASP 215 HB2 -0.00 -0.05 -0.46 -0.04 2.71 2.16 1ul5A20 ASP 215 HB3 -0.00 0.00 -0.09 -0.04 2.70 2.56 1ul5A20 LYS 216 H -0.00 0.14 0.03 -0.55 8.42 8.03 1ul5A20 LYS 216 HA -0.00 0.27 0.87 -0.75 4.32 4.70 1ul5A20 LYS 216 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1ul5A20 LYS 216 HB3 -0.00 0.05 0.19 -0.04 1.79 1.99 1ul5A20 LYS 216 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.44 1ul5A20 LYS 216 HG3 -0.00 -0.15 -0.53 -0.04 1.46 0.73 1ul5A20 LYS 216 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1ul5A20 LYS 216 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1ul5A20 LYS 216 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1ul5A20 LYS 216 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1ul5A20 GLY 217 H -0.00 0.12 -0.23 -0.55 8.43 7.77 1ul5A20 GLY 217 HA2 -0.00 0.14 0.37 -0.51 4.01 4.02 1ul5A20 GLY 217 HA3 -0.00 0.08 0.50 -0.51 4.01 4.08 1ul5A20 GLY 218 H -0.00 0.18 0.00 -0.55 8.43 8.07 1ul5A20 GLY 218 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 1ul5A20 GLY 218 HA3 -0.00 0.22 0.68 -0.51 4.01 4.40 1ul5A20 VAL 219 H -0.00 0.22 -0.58 -0.55 8.24 7.33 1ul5A20 VAL 219 HA -0.00 0.21 0.76 -0.75 4.13 4.34 1ul5A20 VAL 219 HB -0.00 0.02 -0.02 -0.04 2.12 2.08 1ul5A20 VAL 219 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1ul5A20 VAL 219 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1ul5A20 ALA 220 H -0.00 0.00 -0.14 -0.55 8.40 7.71 1ul5A20 ALA 220 HA -0.00 0.21 0.32 -0.75 4.34 4.11 1ul5A20 ALA 220 HB3 -0.00 0.05 -0.09 -0.04 1.41 1.33