============================================================================= 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 -1.496 11.418 -3.385 -99.200 -91.000 HIS 20 0.900 -4.628 15.234 -3.152 -99.200 -91.000 HIS 23 0.900 -4.172 10.143 -11.153 -99.200 -91.000 PHE 34 1.000 -16.275 1.936 1.700 -99.200 -91.000 TYR 44 0.840 -5.531 7.944 -5.679 -99.200 -91.000 PHE 51 1.000 -11.478 7.815 -7.817 -99.200 -91.000 HIS 52 0.900 -7.296 0.355 -10.527 -99.200 -91.000 PHE 57 1.000 -8.394 -2.446 -5.012 -99.200 -91.000 HIS 71 0.900 4.924 -12.661 -9.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul5A5 VAL 135 H -0.00 0.03 -0.00 -0.55 8.24 7.71 1ul5A5 VAL 135 HA 0.00 -0.08 0.22 -0.75 4.13 3.52 1ul5A5 VAL 135 HB 0.01 0.02 -0.14 -0.04 2.12 1.96 1ul5A5 VAL 135 HG13 0.00 -0.01 0.01 -0.04 0.97 0.94 1ul5A5 VAL 135 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1ul5A5 ALA 136 H 0.01 0.12 0.12 -0.55 8.40 8.10 1ul5A5 ALA 136 HA 0.02 0.01 0.54 -0.75 4.34 4.15 1ul5A5 ALA 136 HB3 0.02 -0.01 0.24 -0.04 1.41 1.62 1ul5A5 ARG 137 H 0.03 0.14 0.16 -0.55 8.46 8.24 1ul5A5 ARG 137 HA 0.01 -0.13 0.38 -0.75 4.34 3.85 1ul5A5 ARG 137 HB2 0.01 0.07 -0.33 -0.04 1.90 1.62 1ul5A5 ARG 137 HB3 0.02 0.06 -0.08 -0.04 1.80 1.76 1ul5A5 ARG 137 HG2 0.02 0.26 -0.06 -0.04 1.67 1.85 1ul5A5 ARG 137 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.46 1ul5A5 ARG 137 HD2 0.03 -0.05 -0.23 -0.04 3.22 2.94 1ul5A5 ARG 137 HD3 0.03 0.14 -0.74 -0.04 3.22 2.60 1ul5A5 CYS 138 H 0.02 -0.04 -0.09 -0.55 8.50 7.85 1ul5A5 CYS 138 HA 0.09 0.33 0.01 -0.75 4.58 4.27 1ul5A5 CYS 138 HB2 0.02 -0.16 0.05 -0.04 2.97 2.85 1ul5A5 CYS 138 HB3 0.03 -0.15 0.31 -0.04 2.97 3.11 1ul5A5 GLN 139 H 0.10 0.45 0.39 -0.55 8.47 8.87 1ul5A5 GLN 139 HA 0.05 0.12 0.58 -0.75 4.36 4.36 1ul5A5 GLN 139 HB2 0.06 -0.05 0.21 -0.04 2.15 2.32 1ul5A5 GLN 139 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1ul5A5 GLN 139 HG2 0.08 -0.00 0.13 -0.04 2.40 2.57 1ul5A5 GLN 139 HG3 0.13 0.11 0.22 -0.04 2.39 2.81 1ul5A5 GLN 139 HE21 0.23 0.09 0.02 -0.04 6.97 7.27 1ul5A5 GLN 139 HE22 0.17 -0.07 0.03 -0.04 7.69 7.79 1ul5A5 VAL 140 H 0.07 0.32 -0.52 -0.55 8.24 7.56 1ul5A5 VAL 140 HA 0.03 0.16 0.74 -0.75 4.13 4.30 1ul5A5 VAL 140 HB 0.01 0.15 0.19 -0.04 2.12 2.42 1ul5A5 VAL 140 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 1ul5A5 VAL 140 HG23 0.10 -0.03 0.00 -0.04 0.95 0.98 1ul5A5 PRO 141 HA 0.01 0.11 0.28 -0.51 4.44 4.33 1ul5A5 PRO 141 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.29 1ul5A5 PRO 141 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 1ul5A5 PRO 141 HG2 -0.03 -0.09 0.15 -0.04 2.03 2.02 1ul5A5 PRO 141 HG3 -0.00 0.00 0.20 -0.04 2.03 2.19 1ul5A5 PRO 141 HD2 -0.02 0.05 0.30 -0.04 3.68 3.97 1ul5A5 PRO 141 HD3 0.02 0.29 0.25 -0.04 3.65 4.16 1ul5A5 ASP 142 H -0.02 0.09 -0.15 -0.55 8.40 7.77 1ul5A5 ASP 142 HA -0.01 0.11 0.43 -0.75 4.63 4.40 1ul5A5 ASP 142 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 1ul5A5 ASP 142 HB3 -0.02 0.27 0.14 -0.04 2.70 3.06 1ul5A5 CYS 143 H -0.01 0.06 -0.80 -0.55 8.50 7.20 1ul5A5 CYS 143 HA -0.01 0.15 0.82 -0.75 4.58 4.78 1ul5A5 CYS 143 HB2 -0.03 0.03 -0.17 -0.04 2.97 2.77 1ul5A5 CYS 143 HB3 -0.01 -0.07 0.07 -0.04 2.97 2.92 1ul5A5 GLU 144 H -0.00 0.17 -0.05 -0.55 8.60 8.17 1ul5A5 GLU 144 HA 0.02 0.36 0.90 -0.75 4.29 4.81 1ul5A5 GLU 144 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1ul5A5 GLU 144 HB3 0.00 -0.07 0.17 -0.04 1.99 2.06 1ul5A5 GLU 144 HG2 0.02 0.09 -0.01 -0.04 2.34 2.39 1ul5A5 GLU 144 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1ul5A5 ALA 145 H 0.01 0.36 0.04 -0.55 8.40 8.27 1ul5A5 ALA 145 HA -0.01 0.15 0.70 -0.75 4.34 4.43 1ul5A5 ALA 145 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.36 1ul5A5 ASP 146 H -0.01 0.18 0.08 -0.55 8.40 8.10 1ul5A5 ASP 146 HA 0.00 0.27 0.77 -0.75 4.63 4.92 1ul5A5 ASP 146 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 1ul5A5 ASP 146 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 1ul5A5 ILE 147 H -0.01 0.07 -0.53 -0.55 8.25 7.23 1ul5A5 ILE 147 HA -0.03 0.05 0.36 -0.75 4.18 3.80 1ul5A5 ILE 147 HB -0.05 0.02 0.00 -0.04 1.89 1.83 1ul5A5 ILE 147 HG12 -0.02 -0.12 -0.28 -0.04 1.49 1.03 1ul5A5 ILE 147 HG13 -0.00 0.07 -0.28 -0.04 1.21 0.95 1ul5A5 ILE 147 HG23 -0.08 -0.04 -0.03 -0.04 0.93 0.73 1ul5A5 ILE 147 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 1ul5A5 SER 148 H -0.01 0.65 0.31 -0.55 8.46 8.86 1ul5A5 SER 148 HA 0.00 0.33 0.73 -0.75 4.49 4.79 1ul5A5 SER 148 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 1ul5A5 SER 148 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1ul5A5 GLU 149 H -0.01 0.06 0.01 -0.55 8.60 8.11 1ul5A5 GLU 149 HA -0.00 0.27 0.84 -0.75 4.29 4.64 1ul5A5 GLU 149 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1ul5A5 GLU 149 HB3 -0.01 0.01 0.22 -0.04 1.99 2.18 1ul5A5 GLU 149 HG2 -0.00 0.06 -0.15 -0.04 2.34 2.21 1ul5A5 GLU 149 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 1ul5A5 LEU 150 H 0.00 0.23 -0.61 -0.55 8.37 7.45 1ul5A5 LEU 150 HA 0.00 0.17 0.77 -0.75 4.35 4.54 1ul5A5 LEU 150 HB2 -0.02 -0.10 -0.11 -0.04 1.64 1.36 1ul5A5 LEU 150 HB3 0.04 0.06 -0.16 -0.04 1.64 1.54 1ul5A5 LEU 150 HG 0.13 0.04 0.05 -0.04 1.64 1.81 1ul5A5 LEU 150 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 1ul5A5 LEU 150 HD23 -0.45 -0.00 -0.02 -0.04 0.89 0.38 1ul5A5 LYS 151 H 0.07 0.18 0.15 -0.55 8.42 8.27 1ul5A5 LYS 151 HA -0.01 0.19 0.78 -0.75 4.32 4.53 1ul5A5 LYS 151 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.82 1ul5A5 LYS 151 HB3 -0.02 0.01 0.03 -0.04 1.79 1.76 1ul5A5 LYS 151 HG2 -0.00 0.20 -0.70 -0.04 1.46 0.93 1ul5A5 LYS 151 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.26 1ul5A5 LYS 151 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 1ul5A5 LYS 151 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1ul5A5 LYS 151 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1ul5A5 LYS 151 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ul5A5 GLY 152 H -0.08 0.28 0.16 -0.55 8.43 8.24 1ul5A5 GLY 152 HA2 -0.18 0.12 0.30 -0.51 4.01 3.74 1ul5A5 GLY 152 HA3 -0.58 0.15 0.97 -0.51 4.01 4.04 1ul5A5 TYR 153 H -0.99 0.18 0.16 -0.55 8.29 7.09 1ul5A5 TYR 153 HA -0.01 0.22 0.69 -0.75 4.56 4.71 1ul5A5 TYR 153 HB2 0.11 0.11 -0.03 -0.04 3.06 3.21 1ul5A5 TYR 153 HB3 -0.00 0.06 0.05 -0.04 2.98 3.04 1ul5A5 TYR 153 HD2 -0.07 0.05 -0.11 -0.04 7.15 6.98 1ul5A5 TYR 153 HE2 -0.21 0.04 -0.01 -0.04 6.85 6.63 1ul5A5 HIS 154 H -1.17 0.05 -0.03 -0.55 8.41 6.72 1ul5A5 HIS 154 HA 0.17 0.19 0.25 -0.75 4.63 4.49 1ul5A5 HIS 154 HB2 -0.08 0.25 -0.22 -0.04 3.26 3.17 1ul5A5 HIS 154 HB3 -0.20 0.04 -0.10 -0.04 3.20 2.90 1ul5A5 HIS 154 HD2 -0.13 0.04 -0.44 -0.04 6.97 6.39 1ul5A5 HIS 154 HE1 -0.25 0.04 0.05 -0.04 7.75 7.55 1ul5A5 LYS 155 H -0.03 0.01 -0.96 -0.55 8.42 6.88 1ul5A5 LYS 155 HA 0.10 0.10 0.35 -0.75 4.32 4.11 1ul5A5 LYS 155 HB2 0.06 -0.14 -0.39 -0.04 1.87 1.36 1ul5A5 LYS 155 HB3 0.00 0.13 -0.13 -0.04 1.79 1.76 1ul5A5 LYS 155 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1ul5A5 LYS 155 HG3 0.02 0.35 -0.14 -0.04 1.46 1.64 1ul5A5 LYS 155 HD2 0.00 0.01 -0.43 -0.04 1.69 1.23 1ul5A5 LYS 155 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1ul5A5 LYS 155 HE2 -0.00 0.09 0.04 -0.04 2.99 3.07 1ul5A5 LYS 155 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ul5A5 ARG 156 H 0.04 0.25 -0.31 -0.55 8.46 7.89 1ul5A5 ARG 156 HA -0.05 0.12 0.59 -0.75 4.34 4.24 1ul5A5 ARG 156 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.86 1ul5A5 ARG 156 HB3 -0.12 0.09 0.11 -0.04 1.80 1.84 1ul5A5 ARG 156 HG2 -0.20 0.03 0.16 -0.04 1.67 1.62 1ul5A5 ARG 156 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.60 1ul5A5 ARG 156 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1ul5A5 ARG 156 HD3 -0.08 0.02 0.05 -0.04 3.22 3.17 1ul5A5 HIS 157 H 0.09 0.14 -0.95 -0.55 8.41 7.15 1ul5A5 HIS 157 HA -0.00 0.17 0.56 -0.75 4.63 4.61 1ul5A5 HIS 157 HB2 0.15 -0.05 -0.17 -0.04 3.26 3.16 1ul5A5 HIS 157 HB3 -0.01 0.02 -0.00 -0.04 3.20 3.16 1ul5A5 HIS 157 HD2 0.16 0.11 -0.19 -0.04 6.97 7.01 1ul5A5 HIS 157 HE1 -0.07 0.06 0.08 -0.04 7.75 7.78 1ul5A5 ARG 158 H 0.06 0.15 -0.08 -0.55 8.46 8.03 1ul5A5 ARG 158 HA 0.05 -0.20 0.27 -0.75 4.34 3.70 1ul5A5 ARG 158 HB2 0.07 0.09 -0.14 -0.04 1.90 1.87 1ul5A5 ARG 158 HB3 0.07 0.11 0.32 -0.04 1.80 2.26 1ul5A5 ARG 158 HG2 0.03 0.07 0.15 -0.04 1.67 1.89 1ul5A5 ARG 158 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 1ul5A5 ARG 158 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1ul5A5 ARG 158 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.17 1ul5A5 VAL 159 H 0.09 0.41 -0.08 -0.55 8.24 8.11 1ul5A5 VAL 159 HA 0.13 -0.03 0.64 -0.75 4.13 4.11 1ul5A5 VAL 159 HB 0.10 0.24 -0.21 -0.04 2.12 2.21 1ul5A5 VAL 159 HG13 0.13 0.07 -0.15 -0.04 0.97 0.98 1ul5A5 VAL 159 HG23 0.27 0.03 -0.05 -0.04 0.95 1.16 1ul5A5 CYS 160 H 0.03 0.13 0.14 -0.55 8.50 8.26 1ul5A5 CYS 160 HA -0.22 0.22 0.66 -0.75 4.58 4.49 1ul5A5 CYS 160 HB2 -0.11 0.00 0.14 -0.04 2.97 2.96 1ul5A5 CYS 160 HB3 -0.05 0.03 0.08 -0.04 2.97 2.99 1ul5A5 LEU 161 H -0.38 0.20 0.15 -0.55 8.37 7.80 1ul5A5 LEU 161 HA -0.27 0.13 0.41 -0.75 4.35 3.86 1ul5A5 LEU 161 HB2 -0.39 0.04 0.15 -0.04 1.64 1.39 1ul5A5 LEU 161 HB3 -0.15 0.01 0.08 -0.04 1.64 1.53 1ul5A5 LEU 161 HG 0.01 0.00 0.07 -0.04 1.64 1.69 1ul5A5 LEU 161 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1ul5A5 LEU 161 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 1ul5A5 ARG 162 H -0.11 0.05 -0.18 -0.55 8.46 7.66 1ul5A5 ARG 162 HA -0.05 0.14 0.36 -0.75 4.34 4.04 1ul5A5 ARG 162 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.86 1ul5A5 ARG 162 HB3 -0.04 0.02 -0.05 -0.04 1.80 1.68 1ul5A5 ARG 162 HG2 -0.04 0.03 0.05 -0.04 1.67 1.66 1ul5A5 ARG 162 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.62 1ul5A5 ARG 162 HD2 -0.05 -0.01 -0.21 -0.04 3.22 2.92 1ul5A5 ARG 162 HD3 -0.05 -0.02 0.06 -0.04 3.22 3.17 1ul5A5 CYS 163 H -0.03 0.09 -0.43 -0.55 8.50 7.58 1ul5A5 CYS 163 HA 0.01 0.12 0.52 -0.75 4.58 4.47 1ul5A5 CYS 163 HB2 0.10 0.01 0.09 -0.04 2.97 3.13 1ul5A5 CYS 163 HB3 0.23 0.08 -0.03 -0.04 2.97 3.21 1ul5A5 ALA 164 H -0.04 0.19 -0.21 -0.55 8.40 7.79 1ul5A5 ALA 164 HA -0.19 0.09 0.40 -0.75 4.34 3.88 1ul5A5 ALA 164 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.34 1ul5A5 THR 165 H -0.01 0.26 -0.27 -0.55 8.28 7.72 1ul5A5 THR 165 HA 0.03 0.14 0.70 -0.75 4.39 4.50 1ul5A5 THR 165 HB 0.00 -0.03 0.00 -0.04 4.32 4.26 1ul5A5 THR 165 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 1ul5A5 ALA 166 H -0.01 0.11 -0.24 -0.55 8.40 7.71 1ul5A5 ALA 166 HA -0.07 -0.04 0.40 -0.75 4.34 3.87 1ul5A5 ALA 166 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1ul5A5 SER 167 H -0.13 0.07 0.19 -0.55 8.46 8.04 1ul5A5 SER 167 HA 0.04 0.15 0.46 -0.75 4.49 4.39 1ul5A5 SER 167 HB2 0.19 0.01 0.06 -0.04 3.95 4.16 1ul5A5 SER 167 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1ul5A5 PHE 168 H -0.32 0.06 -0.13 -0.55 8.34 7.40 1ul5A5 PHE 168 HA -0.05 0.14 0.36 -0.75 4.62 4.32 1ul5A5 PHE 168 HB2 -0.08 -0.01 -0.12 -0.04 3.15 2.90 1ul5A5 PHE 168 HB3 -0.08 0.26 -0.11 -0.04 3.06 3.08 1ul5A5 PHE 168 HD2 -0.05 0.03 -0.42 -0.04 7.28 6.80 1ul5A5 PHE 168 HE2 -0.03 -0.00 -0.09 -0.04 7.38 7.22 1ul5A5 PHE 168 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1ul5A5 VAL 169 H 0.03 0.54 0.23 -0.55 8.24 8.50 1ul5A5 VAL 169 HA -0.07 0.17 0.94 -0.75 4.13 4.41 1ul5A5 VAL 169 HB -0.10 -0.05 -0.05 -0.04 2.12 1.88 1ul5A5 VAL 169 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 1ul5A5 VAL 169 HG23 -0.28 -0.01 0.10 -0.04 0.95 0.72 1ul5A5 VAL 170 H -0.01 0.17 0.08 -0.55 8.24 7.93 1ul5A5 VAL 170 HA 0.04 0.09 0.51 -0.75 4.13 4.02 1ul5A5 VAL 170 HB 0.01 -0.02 0.23 -0.04 2.12 2.30 1ul5A5 VAL 170 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 1ul5A5 VAL 170 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1ul5A5 LEU 171 H -0.04 0.43 0.20 -0.55 8.37 8.41 1ul5A5 LEU 171 HA -0.06 -0.11 0.37 -0.75 4.35 3.79 1ul5A5 LEU 171 HB2 -0.13 -0.04 0.23 -0.04 1.64 1.67 1ul5A5 LEU 171 HB3 -0.04 0.13 0.09 -0.04 1.64 1.78 1ul5A5 LEU 171 HG -0.06 -0.09 0.22 -0.04 1.64 1.67 1ul5A5 LEU 171 HD13 -0.28 0.00 0.04 -0.04 0.93 0.66 1ul5A5 LEU 171 HD23 -0.01 0.04 0.04 -0.04 0.89 0.93 1ul5A5 ASP 172 H -0.02 0.14 0.16 -0.55 8.40 8.13 1ul5A5 ASP 172 HA -0.00 0.05 0.42 -0.75 4.63 4.35 1ul5A5 ASP 172 HB2 0.00 0.00 0.19 -0.04 2.71 2.87 1ul5A5 ASP 172 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1ul5A5 GLY 173 H -0.00 0.28 0.34 -0.55 8.43 8.50 1ul5A5 GLY 173 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 1ul5A5 GLY 173 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 1ul5A5 GLU 174 H -0.01 0.31 -0.87 -0.55 8.60 7.48 1ul5A5 GLU 174 HA -0.01 0.07 0.51 -0.75 4.29 4.10 1ul5A5 GLU 174 HB2 0.00 -0.04 -0.23 -0.04 2.09 1.79 1ul5A5 GLU 174 HB3 0.00 -0.05 -0.14 -0.04 1.99 1.77 1ul5A5 GLU 174 HG2 0.00 0.08 0.12 -0.04 2.34 2.49 1ul5A5 GLU 174 HG3 0.00 0.14 -0.49 -0.04 2.34 1.95 1ul5A5 ASN 175 H -0.02 0.17 0.06 -0.55 8.53 8.19 1ul5A5 ASN 175 HA 0.01 0.27 0.87 -0.75 4.76 5.16 1ul5A5 ASN 175 HB2 -0.10 -0.04 0.17 -0.04 2.88 2.88 1ul5A5 ASN 175 HB3 -0.06 0.05 -0.05 -0.04 2.79 2.70 1ul5A5 ASN 175 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.89 1ul5A5 ASN 175 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.61 1ul5A5 LYS 176 H -0.07 0.26 0.35 -0.55 8.42 8.41 1ul5A5 LYS 176 HA 0.01 0.27 0.99 -0.75 4.32 4.84 1ul5A5 LYS 176 HB2 -0.28 -0.09 0.03 -0.04 1.87 1.49 1ul5A5 LYS 176 HB3 0.06 0.05 -0.06 -0.04 1.79 1.79 1ul5A5 LYS 176 HG2 -0.02 -0.08 -0.41 -0.04 1.46 0.90 1ul5A5 LYS 176 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.23 1ul5A5 LYS 176 HD2 0.09 0.08 -0.60 -0.04 1.69 1.22 1ul5A5 LYS 176 HD3 0.05 -0.02 -0.26 -0.04 1.68 1.42 1ul5A5 LYS 176 HE2 0.12 -0.02 -0.19 -0.04 2.99 2.85 1ul5A5 LYS 176 HE3 0.20 -0.08 -0.66 -0.04 2.99 2.41 1ul5A5 ARG 177 H 0.06 0.53 0.19 -0.55 8.46 8.68 1ul5A5 ARG 177 HA 0.08 0.12 0.95 -0.75 4.34 4.75 1ul5A5 ARG 177 HB2 -0.26 -0.05 -0.08 -0.04 1.90 1.47 1ul5A5 ARG 177 HB3 -0.32 -0.03 -0.10 -0.04 1.80 1.31 1ul5A5 ARG 177 HG2 0.04 0.05 0.03 -0.04 1.67 1.75 1ul5A5 ARG 177 HG3 -0.13 -0.01 0.06 -0.04 1.67 1.56 1ul5A5 ARG 177 HD2 -0.01 -0.13 -0.03 -0.04 3.22 3.01 1ul5A5 ARG 177 HD3 0.12 0.09 -0.13 -0.04 3.22 3.25 1ul5A5 TYR 178 H 0.34 0.23 0.08 -0.55 8.29 8.38 1ul5A5 TYR 178 HA 0.18 0.05 0.37 -0.75 4.56 4.41 1ul5A5 TYR 178 HB2 0.29 -0.04 -0.00 -0.04 3.06 3.27 1ul5A5 TYR 178 HB3 0.12 0.11 0.12 -0.04 2.98 3.28 1ul5A5 TYR 178 HD2 -0.16 -0.05 -0.25 -0.04 7.15 6.66 1ul5A5 TYR 178 HE2 -0.22 -0.05 -0.13 -0.04 6.85 6.41 1ul5A5 CYS 179 H -0.55 0.51 0.19 -0.55 8.50 8.11 1ul5A5 CYS 179 HA 0.06 0.44 0.94 -0.75 4.58 5.28 1ul5A5 CYS 179 HB2 -0.06 0.14 0.09 -0.04 2.97 3.09 1ul5A5 CYS 179 HB3 -0.40 -0.08 0.19 -0.04 2.97 2.64 1ul5A5 GLN 180 H 0.04 0.53 0.26 -0.55 8.47 8.74 1ul5A5 GLN 180 HA -0.01 0.11 0.43 -0.75 4.36 4.13 1ul5A5 GLN 180 HB2 0.03 0.01 0.10 -0.04 2.15 2.24 1ul5A5 GLN 180 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 1ul5A5 GLN 180 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.28 1ul5A5 GLN 180 HG3 0.16 0.02 -0.02 -0.04 2.39 2.51 1ul5A5 GLN 180 HE21 0.09 0.03 0.04 -0.04 6.97 7.08 1ul5A5 GLN 180 HE22 0.08 0.02 0.07 -0.04 7.69 7.83 1ul5A5 GLN 181 H -0.07 -0.04 -0.43 -0.55 8.47 7.39 1ul5A5 GLN 181 HA -0.04 0.23 0.75 -0.75 4.36 4.54 1ul5A5 GLN 181 HB2 -0.01 -0.12 0.07 -0.04 2.15 2.06 1ul5A5 GLN 181 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 1ul5A5 GLN 181 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 1ul5A5 GLN 181 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1ul5A5 GLN 181 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1ul5A5 GLN 181 HE22 -0.02 0.07 0.07 -0.04 7.69 7.76 1ul5A5 CYS 182 H -0.17 -0.04 -0.10 -0.55 8.50 7.64 1ul5A5 CYS 182 HA -0.06 0.26 0.93 -0.75 4.58 4.97 1ul5A5 CYS 182 HB2 -0.22 0.01 0.02 -0.04 2.97 2.74 1ul5A5 CYS 182 HB3 -0.06 0.03 0.07 -0.04 2.97 2.97 1ul5A5 GLY 183 H -0.47 0.44 0.20 -0.55 8.43 8.05 1ul5A5 GLY 183 HA2 -0.98 0.01 0.35 -0.51 4.01 2.88 1ul5A5 GLY 183 HA3 -1.12 0.16 0.67 -0.51 4.01 3.21 1ul5A5 LYS 184 H -0.42 0.12 -0.62 -0.55 8.42 6.96 1ul5A5 LYS 184 HA -0.37 0.14 0.39 -0.75 4.32 3.73 1ul5A5 LYS 184 HB2 -0.10 -0.03 0.13 -0.04 1.87 1.83 1ul5A5 LYS 184 HB3 -0.08 0.06 0.06 -0.04 1.79 1.79 1ul5A5 LYS 184 HG2 -0.50 -0.14 -0.24 -0.04 1.46 0.53 1ul5A5 LYS 184 HG3 -0.14 0.10 -0.13 -0.04 1.46 1.24 1ul5A5 LYS 184 HD2 -0.07 0.10 -0.03 -0.04 1.69 1.65 1ul5A5 LYS 184 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.49 1ul5A5 LYS 184 HE2 0.06 0.00 -0.02 -0.04 2.99 3.00 1ul5A5 LYS 184 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1ul5A5 PHE 185 H -0.10 0.13 0.13 -0.55 8.34 7.94 1ul5A5 PHE 185 HA -0.12 0.15 0.61 -0.75 4.62 4.51 1ul5A5 PHE 185 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 1ul5A5 PHE 185 HB3 0.03 0.00 -0.11 -0.04 3.06 2.95 1ul5A5 PHE 185 HD2 0.05 0.02 -0.21 -0.04 7.28 7.10 1ul5A5 PHE 185 HE2 0.14 0.03 -0.07 -0.04 7.38 7.43 1ul5A5 PHE 185 HZ 0.11 -0.12 -0.05 -0.04 7.32 7.22 1ul5A5 HIS 186 H 0.26 0.44 0.17 -0.55 8.41 8.73 1ul5A5 HIS 186 HA 0.14 0.18 0.88 -0.75 4.63 5.08 1ul5A5 HIS 186 HB2 0.40 0.12 0.01 -0.04 3.26 3.75 1ul5A5 HIS 186 HB3 0.33 0.08 0.00 -0.04 3.20 3.58 1ul5A5 HIS 186 HD2 0.06 0.12 0.01 -0.04 6.97 7.12 1ul5A5 HIS 186 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.56 1ul5A5 LEU 187 H 0.23 0.13 0.09 -0.55 8.37 8.27 1ul5A5 LEU 187 HA 0.10 0.10 0.55 -0.75 4.35 4.35 1ul5A5 LEU 187 HB2 0.10 -0.01 0.07 -0.04 1.64 1.75 1ul5A5 LEU 187 HB3 0.09 0.04 -0.12 -0.04 1.64 1.62 1ul5A5 LEU 187 HG 0.04 -0.04 0.05 -0.04 1.64 1.65 1ul5A5 LEU 187 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1ul5A5 LEU 187 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1ul5A5 LEU 188 H 0.02 0.30 0.23 -0.55 8.37 8.38 1ul5A5 LEU 188 HA -0.13 0.06 0.38 -0.75 4.35 3.91 1ul5A5 LEU 188 HB2 -0.08 0.28 0.26 -0.04 1.64 2.05 1ul5A5 LEU 188 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.48 1ul5A5 LEU 188 HG -0.23 -0.01 0.04 -0.04 1.64 1.40 1ul5A5 LEU 188 HD13 -0.16 0.02 -0.16 -0.04 0.93 0.58 1ul5A5 LEU 188 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.52 1ul5A5 PRO 189 HA 0.04 0.09 0.43 -0.51 4.44 4.49 1ul5A5 PRO 189 HB2 0.02 0.03 0.21 -0.04 2.28 2.50 1ul5A5 PRO 189 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1ul5A5 PRO 189 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1ul5A5 PRO 189 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1ul5A5 PRO 189 HD2 0.06 0.05 -0.21 -0.04 3.68 3.54 1ul5A5 PRO 189 HD3 0.01 0.01 0.16 -0.04 3.65 3.80 1ul5A5 ASP 190 H 0.23 0.64 -0.14 -0.55 8.40 8.58 1ul5A5 ASP 190 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1ul5A5 ASP 190 HB2 0.02 0.18 -0.26 -0.04 2.71 2.61 1ul5A5 ASP 190 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 1ul5A5 PHE 191 H 0.20 0.20 0.24 -0.55 8.34 8.43 1ul5A5 PHE 191 HA -0.01 0.14 0.93 -0.75 4.62 4.93 1ul5A5 PHE 191 HB2 0.00 0.05 0.11 -0.04 3.15 3.27 1ul5A5 PHE 191 HB3 0.01 0.09 0.04 -0.04 3.06 3.16 1ul5A5 PHE 191 HD2 0.02 -0.01 -0.18 -0.04 7.28 7.08 1ul5A5 PHE 191 HE2 0.08 -0.01 -0.46 -0.04 7.38 6.95 1ul5A5 PHE 191 HZ 0.18 -0.03 -0.24 -0.04 7.32 7.19 1ul5A5 ASP 192 H 0.07 0.18 0.15 -0.55 8.40 8.26 1ul5A5 ASP 192 HA 0.05 0.23 0.89 -0.75 4.63 5.04 1ul5A5 ASP 192 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 1ul5A5 ASP 192 HB3 0.01 0.02 -0.08 -0.04 2.70 2.60 1ul5A5 GLU 193 H 0.02 0.14 0.08 -0.55 8.60 8.30 1ul5A5 GLU 193 HA 0.04 0.15 0.57 -0.75 4.29 4.29 1ul5A5 GLU 193 HB2 0.02 -0.02 0.23 -0.04 2.09 2.27 1ul5A5 GLU 193 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 1ul5A5 GLU 193 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1ul5A5 GLU 193 HG3 0.03 0.03 -0.04 -0.04 2.34 2.31 1ul5A5 GLY 194 H 0.06 0.46 0.01 -0.55 8.43 8.41 1ul5A5 GLY 194 HA2 0.03 0.10 0.49 -0.51 4.01 4.11 1ul5A5 GLY 194 HA3 0.02 -0.08 0.32 -0.51 4.01 3.76 1ul5A5 LYS 195 H 0.04 0.09 0.12 -0.55 8.42 8.11 1ul5A5 LYS 195 HA 0.06 0.20 0.77 -0.75 4.32 4.60 1ul5A5 LYS 195 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 1ul5A5 LYS 195 HB3 0.05 -0.00 -0.01 -0.04 1.79 1.79 1ul5A5 LYS 195 HG2 0.03 0.04 -0.07 -0.04 1.46 1.41 1ul5A5 LYS 195 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1ul5A5 LYS 195 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 1ul5A5 LYS 195 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 1ul5A5 LYS 195 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1ul5A5 LYS 195 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1ul5A5 ARG 196 H 0.10 0.15 0.13 -0.55 8.46 8.28 1ul5A5 ARG 196 HA 0.27 0.17 0.55 -0.75 4.34 4.57 1ul5A5 ARG 196 HB2 0.12 -0.07 0.27 -0.04 1.90 2.18 1ul5A5 ARG 196 HB3 0.14 0.15 0.21 -0.04 1.80 2.25 1ul5A5 ARG 196 HG2 0.06 0.09 0.06 -0.04 1.67 1.84 1ul5A5 ARG 196 HG3 0.09 -0.04 0.01 -0.04 1.67 1.68 1ul5A5 ARG 196 HD2 0.06 -0.09 0.10 -0.04 3.22 3.25 1ul5A5 ARG 196 HD3 0.08 0.07 0.09 -0.04 3.22 3.42 1ul5A5 SER 197 H 0.24 0.69 -0.10 -0.55 8.46 8.75 1ul5A5 SER 197 HA 0.22 0.06 0.68 -0.75 4.49 4.70 1ul5A5 SER 197 HB2 0.03 -0.02 -0.16 -0.04 3.95 3.76 1ul5A5 SER 197 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 1ul5A5 CYS 198 H -0.05 0.02 0.12 -0.55 8.50 8.04 1ul5A5 CYS 198 HA -0.74 0.24 0.45 -0.75 4.58 3.78 1ul5A5 CYS 198 HB2 -0.30 0.06 -0.01 -0.04 2.97 2.67 1ul5A5 CYS 198 HB3 -0.51 0.04 0.09 -0.04 2.97 2.55 1ul5A5 ARG 199 H -0.29 0.27 0.14 -0.55 8.46 8.03 1ul5A5 ARG 199 HA -0.12 0.06 0.55 -0.75 4.34 4.07 1ul5A5 ARG 199 HB2 -0.14 0.06 0.15 -0.04 1.90 1.93 1ul5A5 ARG 199 HB3 -0.09 0.02 0.15 -0.04 1.80 1.85 1ul5A5 ARG 199 HG2 -0.09 0.00 -0.03 -0.04 1.67 1.51 1ul5A5 ARG 199 HG3 -0.08 -0.01 -0.06 -0.04 1.67 1.48 1ul5A5 ARG 199 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1ul5A5 ARG 199 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.10 1ul5A5 ARG 200 H -0.09 0.34 0.07 -0.55 8.46 8.22 1ul5A5 ARG 200 HA -0.05 0.23 0.89 -0.75 4.34 4.65 1ul5A5 ARG 200 HB2 -0.06 -0.03 -0.10 -0.04 1.90 1.67 1ul5A5 ARG 200 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.68 1ul5A5 ARG 200 HG2 -0.06 0.02 -0.07 -0.04 1.67 1.52 1ul5A5 ARG 200 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1ul5A5 ARG 200 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1ul5A5 ARG 200 HD3 -0.01 0.01 0.16 -0.04 3.22 3.34 1ul5A5 LYS 201 H -0.06 0.08 0.06 -0.55 8.42 7.95 1ul5A5 LYS 201 HA -0.07 0.06 0.44 -0.75 4.32 3.99 1ul5A5 LYS 201 HB2 -0.00 0.04 -0.42 -0.04 1.87 1.45 1ul5A5 LYS 201 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1ul5A5 LYS 201 HG2 0.02 -0.11 0.08 -0.04 1.46 1.40 1ul5A5 LYS 201 HG3 0.09 0.16 0.14 -0.04 1.46 1.81 1ul5A5 LYS 201 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1ul5A5 LYS 201 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1ul5A5 LYS 201 HE2 0.04 0.03 -0.01 -0.04 2.99 3.02 1ul5A5 LYS 201 HE3 0.09 -0.21 0.04 -0.04 2.99 2.87 1ul5A5 LEU 202 H -0.14 0.30 0.10 -0.55 8.37 8.09 1ul5A5 LEU 202 HA -0.04 0.14 0.76 -0.75 4.35 4.45 1ul5A5 LEU 202 HB2 -0.05 0.03 -0.22 -0.04 1.64 1.36 1ul5A5 LEU 202 HB3 -0.07 0.05 -0.06 -0.04 1.64 1.52 1ul5A5 LEU 202 HG -0.03 -0.10 0.08 -0.04 1.64 1.56 1ul5A5 LEU 202 HD13 -0.01 0.02 0.07 -0.04 0.93 0.96 1ul5A5 LEU 202 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1ul5A5 GLU 203 H -0.03 0.17 0.13 -0.55 8.60 8.32 1ul5A5 GLU 203 HA -0.02 0.03 0.32 -0.75 4.29 3.86 1ul5A5 GLU 203 HB2 -0.04 -0.09 -0.36 -0.04 2.09 1.55 1ul5A5 GLU 203 HB3 -0.05 0.15 0.13 -0.04 1.99 2.17 1ul5A5 GLU 203 HG2 -0.02 0.05 0.13 -0.04 2.34 2.46 1ul5A5 GLU 203 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.32 1ul5A5 ARG 204 H -0.03 -0.10 -0.55 -0.55 8.46 7.22 1ul5A5 ARG 204 HA 0.01 -0.09 0.28 -0.75 4.34 3.79 1ul5A5 ARG 204 HB2 0.00 0.01 -0.42 -0.04 1.90 1.45 1ul5A5 ARG 204 HB3 0.02 0.11 0.07 -0.04 1.80 1.96 1ul5A5 ARG 204 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 1ul5A5 ARG 204 HG3 0.00 -0.07 -0.02 -0.04 1.67 1.54 1ul5A5 ARG 204 HD2 0.00 0.03 -0.07 -0.04 3.22 3.15 1ul5A5 ARG 204 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1ul5A5 HIS 205 H 0.07 -0.02 0.03 -0.55 8.41 7.94 1ul5A5 HIS 205 HA -0.01 0.11 0.34 -0.75 4.63 4.33 1ul5A5 HIS 205 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.28 1ul5A5 HIS 205 HB3 -0.01 0.02 -0.05 -0.04 3.20 3.12 1ul5A5 HIS 205 HD2 -0.01 -0.02 0.15 -0.04 6.97 7.05 1ul5A5 HIS 205 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.71 1ul5A5 ASN 206 H 0.25 0.24 0.20 -0.55 8.53 8.68 1ul5A5 ASN 206 HA 0.03 0.08 0.47 -0.75 4.76 4.59 1ul5A5 ASN 206 HB2 0.05 0.19 -0.32 -0.04 2.88 2.76 1ul5A5 ASN 206 HB3 0.03 -0.19 -0.02 -0.04 2.79 2.57 1ul5A5 ASN 206 HD21 0.01 -0.23 0.05 -0.04 7.03 6.82 1ul5A5 ASN 206 HD22 0.01 0.08 0.02 -0.04 7.74 7.82 1ul5A5 ASN 207 H -0.00 0.19 0.04 -0.55 8.53 8.21 1ul5A5 ASN 207 HA -0.02 0.23 0.87 -0.75 4.76 5.08 1ul5A5 ASN 207 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.87 1ul5A5 ASN 207 HB3 -0.02 0.07 0.20 -0.04 2.79 3.00 1ul5A5 ASN 207 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1ul5A5 ASN 207 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.62 1ul5A5 ARG 208 H 0.01 0.05 -0.37 -0.55 8.46 7.60 1ul5A5 ARG 208 HA 0.01 -0.07 0.36 -0.75 4.34 3.88 1ul5A5 ARG 208 HB2 0.00 0.14 -0.35 -0.04 1.90 1.66 1ul5A5 ARG 208 HB3 0.00 0.02 0.13 -0.04 1.80 1.92 1ul5A5 ARG 208 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1ul5A5 ARG 208 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1ul5A5 ARG 208 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 1ul5A5 ARG 208 HD3 0.01 -0.07 -0.20 -0.04 3.22 2.92 1ul5A5 ARG 209 H 0.01 0.02 0.12 -0.55 8.46 8.05 1ul5A5 ARG 209 HA 0.00 0.26 0.89 -0.75 4.34 4.74 1ul5A5 ARG 209 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 1ul5A5 ARG 209 HB3 0.00 -0.06 -0.07 -0.04 1.80 1.62 1ul5A5 ARG 209 HG2 0.01 -0.13 0.02 -0.04 1.67 1.52 1ul5A5 ARG 209 HG3 0.00 0.17 -0.13 -0.04 1.67 1.67 1ul5A5 ARG 209 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 1ul5A5 ARG 209 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1ul5A5 LYS 210 H 0.00 -0.17 0.06 -0.55 8.42 7.76 1ul5A5 LYS 210 HA 0.00 -0.02 0.35 -0.75 4.32 3.90 1ul5A5 LYS 210 HB2 0.00 0.24 -0.32 -0.04 1.87 1.75 1ul5A5 LYS 210 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1ul5A5 LYS 210 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1ul5A5 LYS 210 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1ul5A5 LYS 210 HD2 0.00 -0.09 -0.38 -0.04 1.69 1.19 1ul5A5 LYS 210 HD3 0.00 0.07 -0.20 -0.04 1.68 1.51 1ul5A5 LYS 210 HE2 0.00 0.03 -0.06 -0.04 2.99 2.91 1ul5A5 LYS 210 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1ul5A5 ARG 211 H 0.00 0.18 0.19 -0.55 8.46 8.29 1ul5A5 ARG 211 HA 0.00 0.21 0.75 -0.75 4.34 4.55 1ul5A5 ARG 211 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 1ul5A5 ARG 211 HB3 0.00 0.06 -0.13 -0.04 1.80 1.69 1ul5A5 ARG 211 HG2 0.00 0.01 -0.08 -0.04 1.67 1.56 1ul5A5 ARG 211 HG3 0.00 -0.11 0.03 -0.04 1.67 1.55 1ul5A5 ARG 211 HD2 0.00 -0.02 -0.15 -0.04 3.22 3.01 1ul5A5 ARG 211 HD3 0.00 0.05 -0.33 -0.04 3.22 2.89 1ul5A5 LYS 212 H 0.00 0.24 0.16 -0.55 8.42 8.27 1ul5A5 LYS 212 HA 0.00 0.16 0.83 -0.75 4.32 4.56 1ul5A5 LYS 212 HB2 0.00 -0.04 -0.08 -0.04 1.87 1.71 1ul5A5 LYS 212 HB3 0.00 0.11 -0.04 -0.04 1.79 1.82 1ul5A5 LYS 212 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 1ul5A5 LYS 212 HG3 0.00 -0.00 0.14 -0.04 1.46 1.55 1ul5A5 LYS 212 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1ul5A5 LYS 212 HD3 0.00 0.08 -0.40 -0.04 1.68 1.32 1ul5A5 LYS 212 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1ul5A5 LYS 212 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1ul5A5 PRO 213 HA 0.00 0.04 0.37 -0.51 4.44 4.33 1ul5A5 PRO 213 HB2 0.00 -0.09 0.03 -0.04 2.28 2.19 1ul5A5 PRO 213 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1ul5A5 PRO 213 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1ul5A5 PRO 213 HG3 0.00 0.07 0.09 -0.04 2.03 2.14 1ul5A5 PRO 213 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 1ul5A5 PRO 213 HD3 0.00 0.18 0.21 -0.04 3.65 3.99 1ul5A5 VAL 214 H 0.00 0.13 0.10 -0.55 8.24 7.92 1ul5A5 VAL 214 HA 0.00 0.25 0.92 -0.75 4.13 4.55 1ul5A5 VAL 214 HB 0.00 -0.03 0.24 -0.04 2.12 2.29 1ul5A5 VAL 214 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1ul5A5 VAL 214 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1ul5A5 ASP 215 H 0.00 0.14 -0.16 -0.55 8.40 7.83 1ul5A5 ASP 215 HA 0.00 0.12 0.48 -0.75 4.63 4.48 1ul5A5 ASP 215 HB2 0.00 -0.14 -0.21 -0.04 2.71 2.32 1ul5A5 ASP 215 HB3 0.00 -0.02 -0.06 -0.04 2.70 2.58 1ul5A5 LYS 216 H 0.00 -0.03 0.03 -0.55 8.42 7.87 1ul5A5 LYS 216 HA 0.00 0.05 0.37 -0.75 4.32 3.99 1ul5A5 LYS 216 HB2 0.00 0.10 -0.00 -0.04 1.87 1.93 1ul5A5 LYS 216 HB3 0.00 -0.14 0.13 -0.04 1.79 1.75 1ul5A5 LYS 216 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1ul5A5 LYS 216 HG3 0.00 -0.07 0.06 -0.04 1.46 1.41 1ul5A5 LYS 216 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1ul5A5 LYS 216 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1ul5A5 LYS 216 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1ul5A5 LYS 216 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1ul5A5 GLY 217 H 0.00 -0.13 0.18 -0.55 8.43 7.93 1ul5A5 GLY 217 HA2 0.00 0.23 0.73 -0.51 4.01 4.46 1ul5A5 GLY 217 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 1ul5A5 GLY 218 H 0.00 -0.15 0.19 -0.55 8.43 7.92 1ul5A5 GLY 218 HA2 0.00 0.06 0.27 -0.51 4.01 3.83 1ul5A5 GLY 218 HA3 0.00 0.26 0.85 -0.51 4.01 4.61 1ul5A5 VAL 219 H 0.00 -0.12 0.19 -0.55 8.24 7.77 1ul5A5 VAL 219 HA 0.00 0.27 0.92 -0.75 4.13 4.56 1ul5A5 VAL 219 HB 0.00 -0.10 0.14 -0.04 2.12 2.12 1ul5A5 VAL 219 HG13 0.00 0.02 -0.03 -0.04 0.97 0.91 1ul5A5 VAL 219 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.86 1ul5A5 ALA 220 H 0.00 -0.09 0.09 -0.55 8.40 7.85 1ul5A5 ALA 220 HA 0.00 0.31 0.69 -0.75 4.34 4.58 1ul5A5 ALA 220 HB3 0.00 0.02 0.05 -0.04 1.41 1.44