============================================================================= 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 -1.388 11.528 -3.343 -99.200 -91.000 HIS 20 0.900 -4.437 15.295 -2.909 -99.200 -91.000 HIS 23 0.900 -4.087 10.294 -11.036 -99.200 -91.000 PHE 34 1.000 -15.902 2.791 1.855 -99.200 -91.000 TYR 44 0.840 -5.884 8.094 -5.428 -99.200 -91.000 PHE 51 1.000 -11.388 7.842 -7.744 -99.200 -91.000 HIS 52 0.900 -7.344 0.540 -10.685 -99.200 -91.000 PHE 57 1.000 -7.851 -2.920 -5.819 -99.200 -91.000 HIS 71 0.900 11.702 -8.580 -14.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul5A9 VAL 135 H -0.00 0.05 0.04 -0.55 8.24 7.78 1ul5A9 VAL 135 HA -0.00 -0.08 0.20 -0.75 4.13 3.49 1ul5A9 VAL 135 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1ul5A9 VAL 135 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1ul5A9 VAL 135 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1ul5A9 ALA 136 H 0.00 0.13 0.07 -0.55 8.40 8.05 1ul5A9 ALA 136 HA 0.01 0.09 0.56 -0.75 4.34 4.25 1ul5A9 ALA 136 HB3 0.00 -0.01 0.16 -0.04 1.41 1.51 1ul5A9 ARG 137 H 0.02 0.26 0.13 -0.55 8.46 8.33 1ul5A9 ARG 137 HA 0.00 -0.32 0.47 -0.75 4.34 3.73 1ul5A9 ARG 137 HB2 0.01 0.04 -0.29 -0.04 1.90 1.61 1ul5A9 ARG 137 HB3 0.02 0.07 -0.12 -0.04 1.80 1.73 1ul5A9 ARG 137 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.44 1ul5A9 ARG 137 HG3 0.02 0.37 -0.21 -0.04 1.67 1.80 1ul5A9 ARG 137 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 1ul5A9 ARG 137 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 1ul5A9 CYS 138 H 0.01 -0.11 -0.17 -0.55 8.50 7.68 1ul5A9 CYS 138 HA 0.09 0.35 0.11 -0.75 4.58 4.38 1ul5A9 CYS 138 HB2 0.02 -0.22 0.10 -0.04 2.97 2.83 1ul5A9 CYS 138 HB3 0.02 -0.12 0.29 -0.04 2.97 3.12 1ul5A9 GLN 139 H 0.11 0.44 0.39 -0.55 8.47 8.86 1ul5A9 GLN 139 HA 0.05 0.13 0.61 -0.75 4.36 4.40 1ul5A9 GLN 139 HB2 0.06 -0.06 0.22 -0.04 2.15 2.33 1ul5A9 GLN 139 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 1ul5A9 GLN 139 HG2 0.08 -0.02 0.12 -0.04 2.40 2.54 1ul5A9 GLN 139 HG3 0.12 0.15 0.25 -0.04 2.39 2.88 1ul5A9 GLN 139 HE21 0.10 -0.05 0.06 -0.04 6.97 7.04 1ul5A9 GLN 139 HE22 0.07 0.00 0.07 -0.04 7.69 7.80 1ul5A9 VAL 140 H 0.06 0.29 -0.53 -0.55 8.24 7.52 1ul5A9 VAL 140 HA 0.03 0.15 0.71 -0.75 4.13 4.27 1ul5A9 VAL 140 HB -0.00 0.15 0.14 -0.04 2.12 2.37 1ul5A9 VAL 140 HG13 -0.11 -0.04 -0.09 -0.04 0.97 0.69 1ul5A9 VAL 140 HG23 0.06 -0.03 -0.00 -0.04 0.95 0.94 1ul5A9 PRO 141 HA 0.00 0.12 0.29 -0.51 4.44 4.34 1ul5A9 PRO 141 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.32 1ul5A9 PRO 141 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1ul5A9 PRO 141 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.04 1ul5A9 PRO 141 HG3 -0.01 -0.03 0.20 -0.04 2.03 2.16 1ul5A9 PRO 141 HD2 -0.03 0.05 0.28 -0.04 3.68 3.95 1ul5A9 PRO 141 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 1ul5A9 ASP 142 H -0.02 0.13 -0.10 -0.55 8.40 7.86 1ul5A9 ASP 142 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1ul5A9 ASP 142 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.72 1ul5A9 ASP 142 HB3 -0.01 0.18 0.15 -0.04 2.70 2.98 1ul5A9 CYS 143 H -0.02 0.02 -0.93 -0.55 8.50 7.02 1ul5A9 CYS 143 HA -0.02 0.16 0.80 -0.75 4.58 4.77 1ul5A9 CYS 143 HB2 -0.03 0.04 -0.18 -0.04 2.97 2.76 1ul5A9 CYS 143 HB3 -0.02 -0.08 0.09 -0.04 2.97 2.92 1ul5A9 GLU 144 H -0.01 0.17 -0.07 -0.55 8.60 8.15 1ul5A9 GLU 144 HA 0.01 0.33 0.86 -0.75 4.29 4.74 1ul5A9 GLU 144 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 1ul5A9 GLU 144 HB3 0.01 0.10 0.04 -0.04 1.99 2.09 1ul5A9 GLU 144 HG2 -0.00 0.07 0.06 -0.04 2.34 2.42 1ul5A9 GLU 144 HG3 -0.00 -0.08 0.14 -0.04 2.34 2.36 1ul5A9 ALA 145 H 0.01 0.33 -0.01 -0.55 8.40 8.18 1ul5A9 ALA 145 HA -0.01 0.17 0.67 -0.75 4.34 4.42 1ul5A9 ALA 145 HB3 -0.02 -0.05 0.03 -0.04 1.41 1.33 1ul5A9 ASP 146 H -0.02 0.19 0.06 -0.55 8.40 8.08 1ul5A9 ASP 146 HA -0.00 0.20 0.94 -0.75 4.63 5.01 1ul5A9 ASP 146 HB2 -0.00 0.12 -0.05 -0.04 2.71 2.73 1ul5A9 ASP 146 HB3 -0.01 -0.00 0.22 -0.04 2.70 2.87 1ul5A9 ILE 147 H -0.02 0.03 -0.19 -0.55 8.25 7.53 1ul5A9 ILE 147 HA -0.04 0.16 0.59 -0.75 4.18 4.13 1ul5A9 ILE 147 HB -0.08 0.02 0.03 -0.04 1.89 1.82 1ul5A9 ILE 147 HG12 -0.04 -0.14 -0.39 -0.04 1.49 0.88 1ul5A9 ILE 147 HG13 -0.02 0.11 -0.62 -0.04 1.21 0.64 1ul5A9 ILE 147 HG23 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1ul5A9 ILE 147 HD13 -0.04 0.06 -0.15 -0.04 0.88 0.71 1ul5A9 SER 148 H -0.01 0.29 -0.53 -0.55 8.46 7.66 1ul5A9 SER 148 HA -0.01 0.13 0.52 -0.75 4.49 4.38 1ul5A9 SER 148 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1ul5A9 SER 148 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.85 1ul5A9 GLU 149 H -0.02 0.06 -0.30 -0.55 8.60 7.80 1ul5A9 GLU 149 HA -0.01 0.25 0.86 -0.75 4.29 4.63 1ul5A9 GLU 149 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 1ul5A9 GLU 149 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1ul5A9 GLU 149 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1ul5A9 GLU 149 HG3 -0.01 -0.10 -0.24 -0.04 2.34 1.95 1ul5A9 LEU 150 H -0.01 0.31 -0.38 -0.55 8.37 7.74 1ul5A9 LEU 150 HA -0.01 0.20 0.87 -0.75 4.35 4.65 1ul5A9 LEU 150 HB2 -0.04 0.22 -0.04 -0.04 1.64 1.74 1ul5A9 LEU 150 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 1ul5A9 LEU 150 HG -0.08 0.02 0.12 -0.04 1.64 1.65 1ul5A9 LEU 150 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.66 1ul5A9 LEU 150 HD23 -0.49 -0.03 -0.02 -0.04 0.89 0.30 1ul5A9 LYS 151 H 0.08 0.22 0.16 -0.55 8.42 8.32 1ul5A9 LYS 151 HA 0.01 0.13 0.54 -0.75 4.32 4.24 1ul5A9 LYS 151 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1ul5A9 LYS 151 HB3 -0.00 0.17 -0.19 -0.04 1.79 1.73 1ul5A9 LYS 151 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 1ul5A9 LYS 151 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.22 1ul5A9 LYS 151 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1ul5A9 LYS 151 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1ul5A9 LYS 151 HE2 -0.00 0.03 -0.12 -0.04 2.99 2.86 1ul5A9 LYS 151 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1ul5A9 GLY 152 H -0.04 0.26 0.14 -0.55 8.43 8.24 1ul5A9 GLY 152 HA2 -0.11 0.12 0.32 -0.51 4.01 3.83 1ul5A9 GLY 152 HA3 -0.42 0.13 1.02 -0.51 4.01 4.23 1ul5A9 TYR 153 H -0.99 0.13 0.18 -0.55 8.29 7.06 1ul5A9 TYR 153 HA 0.01 0.27 0.90 -0.75 4.56 4.98 1ul5A9 TYR 153 HB2 0.11 0.10 0.00 -0.04 3.06 3.24 1ul5A9 TYR 153 HB3 -0.01 0.06 -0.00 -0.04 2.98 2.99 1ul5A9 TYR 153 HD2 0.02 0.03 -0.17 -0.04 7.15 6.99 1ul5A9 TYR 153 HE2 -0.12 0.04 -0.01 -0.04 6.85 6.72 1ul5A9 HIS 154 H -1.10 0.03 0.06 -0.55 8.41 6.85 1ul5A9 HIS 154 HA 0.16 0.21 0.36 -0.75 4.63 4.62 1ul5A9 HIS 154 HB2 -0.12 0.30 -0.06 -0.04 3.26 3.35 1ul5A9 HIS 154 HB3 -0.21 0.04 -0.03 -0.04 3.20 2.96 1ul5A9 HIS 154 HD2 -0.16 -0.04 -0.35 -0.04 6.97 6.38 1ul5A9 HIS 154 HE1 -0.22 0.03 0.06 -0.04 7.75 7.58 1ul5A9 LYS 155 H 0.07 0.01 -0.85 -0.55 8.42 7.10 1ul5A9 LYS 155 HA 0.07 0.14 0.49 -0.75 4.32 4.26 1ul5A9 LYS 155 HB2 0.09 -0.09 -0.36 -0.04 1.87 1.46 1ul5A9 LYS 155 HB3 0.02 0.05 -0.24 -0.04 1.79 1.59 1ul5A9 LYS 155 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 1ul5A9 LYS 155 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 1ul5A9 LYS 155 HD2 0.00 0.33 -0.05 -0.04 1.69 1.93 1ul5A9 LYS 155 HD3 0.00 -0.10 -0.11 -0.04 1.68 1.43 1ul5A9 LYS 155 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ul5A9 LYS 155 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ul5A9 ARG 156 H 0.03 0.16 -0.33 -0.55 8.46 7.77 1ul5A9 ARG 156 HA -0.06 0.16 0.54 -0.75 4.34 4.22 1ul5A9 ARG 156 HB2 -0.06 -0.04 0.04 -0.04 1.90 1.80 1ul5A9 ARG 156 HB3 -0.21 0.09 0.07 -0.04 1.80 1.71 1ul5A9 ARG 156 HG2 -0.17 0.03 0.13 -0.04 1.67 1.62 1ul5A9 ARG 156 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.57 1ul5A9 ARG 156 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.13 1ul5A9 ARG 156 HD3 -0.08 0.01 0.04 -0.04 3.22 3.15 1ul5A9 HIS 157 H 0.08 0.03 -1.00 -0.55 8.41 6.97 1ul5A9 HIS 157 HA -0.00 0.20 0.60 -0.75 4.63 4.67 1ul5A9 HIS 157 HB2 0.13 -0.04 -0.16 -0.04 3.26 3.15 1ul5A9 HIS 157 HB3 -0.01 0.03 -0.02 -0.04 3.20 3.15 1ul5A9 HIS 157 HD2 0.16 0.16 -0.12 -0.04 6.97 7.13 1ul5A9 HIS 157 HE1 -0.06 0.05 0.07 -0.04 7.75 7.77 1ul5A9 ARG 158 H 0.05 0.16 -0.17 -0.55 8.46 7.94 1ul5A9 ARG 158 HA 0.05 -0.24 0.26 -0.75 4.34 3.65 1ul5A9 ARG 158 HB2 0.07 0.04 -0.32 -0.04 1.90 1.65 1ul5A9 ARG 158 HB3 0.08 -0.06 0.34 -0.04 1.80 2.12 1ul5A9 ARG 158 HG2 0.03 -0.08 0.24 -0.04 1.67 1.82 1ul5A9 ARG 158 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 1ul5A9 ARG 158 HD2 0.05 0.01 0.13 -0.04 3.22 3.38 1ul5A9 ARG 158 HD3 0.03 -0.00 0.06 -0.04 3.22 3.26 1ul5A9 VAL 159 H 0.07 0.38 -0.14 -0.55 8.24 8.01 1ul5A9 VAL 159 HA 0.12 -0.03 0.68 -0.75 4.13 4.15 1ul5A9 VAL 159 HB 0.08 0.21 -0.25 -0.04 2.12 2.12 1ul5A9 VAL 159 HG13 0.07 0.05 -0.12 -0.04 0.97 0.93 1ul5A9 VAL 159 HG23 0.20 0.02 -0.12 -0.04 0.95 1.01 1ul5A9 CYS 160 H 0.02 0.12 0.12 -0.55 8.50 8.21 1ul5A9 CYS 160 HA -0.17 0.15 0.48 -0.75 4.58 4.28 1ul5A9 CYS 160 HB2 -0.10 0.02 0.11 -0.04 2.97 2.96 1ul5A9 CYS 160 HB3 -0.05 0.01 0.08 -0.04 2.97 2.98 1ul5A9 LEU 161 H -0.31 0.19 0.15 -0.55 8.37 7.85 1ul5A9 LEU 161 HA -0.30 0.12 0.38 -0.75 4.35 3.80 1ul5A9 LEU 161 HB2 -0.39 0.03 0.14 -0.04 1.64 1.39 1ul5A9 LEU 161 HB3 -0.15 -0.00 0.08 -0.04 1.64 1.53 1ul5A9 LEU 161 HG 0.02 -0.00 0.06 -0.04 1.64 1.67 1ul5A9 LEU 161 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1ul5A9 LEU 161 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1ul5A9 ARG 162 H -0.10 0.04 -0.22 -0.55 8.46 7.62 1ul5A9 ARG 162 HA -0.05 0.14 0.31 -0.75 4.34 3.99 1ul5A9 ARG 162 HB2 -0.06 -0.04 0.07 -0.04 1.90 1.83 1ul5A9 ARG 162 HB3 -0.05 0.01 -0.05 -0.04 1.80 1.68 1ul5A9 ARG 162 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.59 1ul5A9 ARG 162 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.62 1ul5A9 ARG 162 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 1ul5A9 ARG 162 HD3 -0.04 -0.07 0.00 -0.04 3.22 3.06 1ul5A9 CYS 163 H -0.05 0.09 -0.35 -0.55 8.50 7.64 1ul5A9 CYS 163 HA -0.02 0.15 0.41 -0.75 4.58 4.35 1ul5A9 CYS 163 HB2 0.06 0.05 0.03 -0.04 2.97 3.06 1ul5A9 CYS 163 HB3 0.16 0.05 -0.06 -0.04 2.97 3.08 1ul5A9 ALA 164 H -0.06 0.21 -0.47 -0.55 8.40 7.53 1ul5A9 ALA 164 HA -0.27 0.08 0.39 -0.75 4.34 3.79 1ul5A9 ALA 164 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 1ul5A9 THR 165 H -0.01 0.30 -0.36 -0.55 8.28 7.66 1ul5A9 THR 165 HA 0.04 0.20 0.87 -0.75 4.39 4.75 1ul5A9 THR 165 HB 0.03 -0.01 0.17 -0.04 4.32 4.46 1ul5A9 THR 165 HG23 0.05 0.03 -0.20 -0.04 1.22 1.06 1ul5A9 ALA 166 H -0.01 0.17 -0.31 -0.55 8.40 7.71 1ul5A9 ALA 166 HA -0.08 0.10 0.69 -0.75 4.34 4.30 1ul5A9 ALA 166 HB3 -0.12 -0.02 0.15 -0.04 1.41 1.38 1ul5A9 SER 167 H 0.02 0.07 -0.64 -0.55 8.46 7.37 1ul5A9 SER 167 HA 0.10 0.01 0.31 -0.75 4.49 4.17 1ul5A9 SER 167 HB2 0.03 -0.01 -0.36 -0.04 3.95 3.57 1ul5A9 SER 167 HB3 0.17 0.01 0.26 -0.04 3.93 4.32 1ul5A9 PHE 168 H -0.34 0.75 0.32 -0.55 8.34 8.51 1ul5A9 PHE 168 HA 0.03 0.16 0.82 -0.75 4.62 4.88 1ul5A9 PHE 168 HB2 -0.02 -0.07 0.04 -0.04 3.15 3.05 1ul5A9 PHE 168 HB3 -0.00 0.04 -0.16 -0.04 3.06 2.89 1ul5A9 PHE 168 HD2 -0.01 -0.05 -0.18 -0.04 7.28 6.99 1ul5A9 PHE 168 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 1ul5A9 PHE 168 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.22 1ul5A9 VAL 169 H 0.19 0.41 0.25 -0.55 8.24 8.54 1ul5A9 VAL 169 HA -0.09 0.13 0.75 -0.75 4.13 4.17 1ul5A9 VAL 169 HB -0.15 -0.07 -0.03 -0.04 2.12 1.83 1ul5A9 VAL 169 HG13 -0.09 0.01 -0.23 -0.04 0.97 0.62 1ul5A9 VAL 169 HG23 -0.32 -0.03 0.08 -0.04 0.95 0.64 1ul5A9 VAL 170 H -0.00 0.20 0.07 -0.55 8.24 7.95 1ul5A9 VAL 170 HA 0.05 0.09 0.59 -0.75 4.13 4.10 1ul5A9 VAL 170 HB 0.01 -0.02 0.23 -0.04 2.12 2.31 1ul5A9 VAL 170 HG13 0.02 0.04 0.00 -0.04 0.97 0.99 1ul5A9 VAL 170 HG23 0.11 0.00 0.01 -0.04 0.95 1.03 1ul5A9 LEU 171 H -0.04 0.38 0.08 -0.55 8.37 8.25 1ul5A9 LEU 171 HA -0.06 -0.07 0.37 -0.75 4.35 3.83 1ul5A9 LEU 171 HB2 -0.11 -0.01 0.23 -0.04 1.64 1.71 1ul5A9 LEU 171 HB3 -0.04 0.14 0.11 -0.04 1.64 1.81 1ul5A9 LEU 171 HG -0.05 -0.09 0.21 -0.04 1.64 1.67 1ul5A9 LEU 171 HD13 -0.26 0.01 0.03 -0.04 0.93 0.67 1ul5A9 LEU 171 HD23 0.01 0.03 0.06 -0.04 0.89 0.94 1ul5A9 ASP 172 H -0.02 0.15 0.17 -0.55 8.40 8.15 1ul5A9 ASP 172 HA -0.00 0.04 0.42 -0.75 4.63 4.34 1ul5A9 ASP 172 HB2 0.00 0.00 0.21 -0.04 2.71 2.88 1ul5A9 ASP 172 HB3 0.01 0.03 0.22 -0.04 2.70 2.91 1ul5A9 GLY 173 H -0.00 0.27 0.35 -0.55 8.43 8.50 1ul5A9 GLY 173 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 1ul5A9 GLY 173 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1ul5A9 GLU 174 H -0.01 0.24 -1.06 -0.55 8.60 7.22 1ul5A9 GLU 174 HA -0.01 0.08 0.63 -0.75 4.29 4.23 1ul5A9 GLU 174 HB2 -0.00 -0.04 -0.16 -0.04 2.09 1.85 1ul5A9 GLU 174 HB3 -0.00 -0.04 -0.12 -0.04 1.99 1.79 1ul5A9 GLU 174 HG2 -0.00 0.17 -0.62 -0.04 2.34 1.84 1ul5A9 GLU 174 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.15 1ul5A9 ASN 175 H -0.03 0.17 0.08 -0.55 8.53 8.20 1ul5A9 ASN 175 HA 0.01 0.20 0.78 -0.75 4.76 5.01 1ul5A9 ASN 175 HB2 -0.08 -0.04 0.20 -0.04 2.88 2.92 1ul5A9 ASN 175 HB3 -0.04 0.04 0.01 -0.04 2.79 2.77 1ul5A9 ASN 175 HD21 -0.16 0.02 -0.00 -0.04 7.03 6.84 1ul5A9 ASN 175 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 1ul5A9 LYS 176 H -0.03 0.37 0.49 -0.55 8.42 8.68 1ul5A9 LYS 176 HA 0.02 0.24 1.06 -0.75 4.32 4.90 1ul5A9 LYS 176 HB2 -0.25 -0.10 0.08 -0.04 1.87 1.56 1ul5A9 LYS 176 HB3 0.07 0.06 0.08 -0.04 1.79 1.96 1ul5A9 LYS 176 HG2 -0.03 0.07 -0.22 -0.04 1.46 1.24 1ul5A9 LYS 176 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1ul5A9 LYS 176 HD2 0.06 0.12 -0.30 -0.04 1.69 1.54 1ul5A9 LYS 176 HD3 0.04 -0.04 -0.20 -0.04 1.68 1.44 1ul5A9 LYS 176 HE2 0.19 -0.06 -0.39 -0.04 2.99 2.69 1ul5A9 LYS 176 HE3 0.14 -0.03 -0.32 -0.04 2.99 2.74 1ul5A9 ARG 177 H 0.13 0.35 0.08 -0.55 8.46 8.47 1ul5A9 ARG 177 HA 0.19 0.17 1.01 -0.75 4.34 4.96 1ul5A9 ARG 177 HB2 -0.01 -0.04 -0.09 -0.04 1.90 1.72 1ul5A9 ARG 177 HB3 0.22 -0.02 -0.08 -0.04 1.80 1.89 1ul5A9 ARG 177 HG2 0.17 0.04 0.08 -0.04 1.67 1.92 1ul5A9 ARG 177 HG3 0.12 -0.04 -0.03 -0.04 1.67 1.67 1ul5A9 ARG 177 HD2 0.26 0.04 -0.22 -0.04 3.22 3.25 1ul5A9 ARG 177 HD3 0.24 -0.16 0.16 -0.04 3.22 3.43 1ul5A9 TYR 178 H 0.39 0.23 0.06 -0.55 8.29 8.43 1ul5A9 TYR 178 HA 0.25 0.03 0.34 -0.75 4.56 4.42 1ul5A9 TYR 178 HB2 0.37 -0.01 -0.01 -0.04 3.06 3.38 1ul5A9 TYR 178 HB3 0.15 0.05 0.12 -0.04 2.98 3.26 1ul5A9 TYR 178 HD2 -0.19 -0.05 -0.15 -0.04 7.15 6.72 1ul5A9 TYR 178 HE2 -0.21 -0.03 -0.10 -0.04 6.85 6.47 1ul5A9 CYS 179 H -0.37 0.42 0.26 -0.55 8.50 8.26 1ul5A9 CYS 179 HA -0.07 0.24 0.73 -0.75 4.58 4.72 1ul5A9 CYS 179 HB2 -0.22 0.11 0.15 -0.04 2.97 2.97 1ul5A9 CYS 179 HB3 -0.49 -0.03 0.20 -0.04 2.97 2.61 1ul5A9 GLN 180 H -0.10 0.36 0.24 -0.55 8.47 8.43 1ul5A9 GLN 180 HA -0.25 0.12 0.40 -0.75 4.36 3.87 1ul5A9 GLN 180 HB2 -0.05 0.00 0.12 -0.04 2.15 2.19 1ul5A9 GLN 180 HB3 -0.11 0.00 0.06 -0.04 2.02 1.94 1ul5A9 GLN 180 HG2 -0.13 -0.04 0.04 -0.04 2.40 2.24 1ul5A9 GLN 180 HG3 0.18 0.05 -0.02 -0.04 2.39 2.56 1ul5A9 GLN 180 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.85 1ul5A9 GLN 180 HE22 0.03 0.00 0.03 -0.04 7.69 7.72 1ul5A9 GLN 181 H -0.18 -0.04 -0.42 -0.55 8.47 7.29 1ul5A9 GLN 181 HA -0.10 0.20 0.68 -0.75 4.36 4.38 1ul5A9 GLN 181 HB2 -0.11 -0.11 0.06 -0.04 2.15 1.94 1ul5A9 GLN 181 HB3 -0.10 0.05 -0.04 -0.04 2.02 1.89 1ul5A9 GLN 181 HG2 -0.07 0.05 0.10 -0.04 2.40 2.44 1ul5A9 GLN 181 HG3 -0.08 -0.06 -0.01 -0.04 2.39 2.21 1ul5A9 GLN 181 HE21 -0.06 0.31 0.17 -0.04 6.97 7.35 1ul5A9 GLN 181 HE22 -0.06 -0.05 0.06 -0.04 7.69 7.59 1ul5A9 CYS 182 H -0.24 -0.02 -0.12 -0.55 8.50 7.57 1ul5A9 CYS 182 HA -0.09 0.27 0.94 -0.75 4.58 4.94 1ul5A9 CYS 182 HB2 -0.23 0.01 0.04 -0.04 2.97 2.74 1ul5A9 CYS 182 HB3 -0.06 0.01 0.09 -0.04 2.97 2.97 1ul5A9 GLY 183 H -0.48 0.50 0.15 -0.55 8.43 8.06 1ul5A9 GLY 183 HA2 -0.85 -0.02 0.32 -0.51 4.01 2.95 1ul5A9 GLY 183 HA3 -1.04 0.15 0.67 -0.51 4.01 3.29 1ul5A9 LYS 184 H -0.43 0.16 -0.57 -0.55 8.42 7.03 1ul5A9 LYS 184 HA -0.39 0.13 0.42 -0.75 4.32 3.72 1ul5A9 LYS 184 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.85 1ul5A9 LYS 184 HB3 -0.08 0.05 0.08 -0.04 1.79 1.80 1ul5A9 LYS 184 HG2 -0.19 -0.03 -0.07 -0.04 1.46 1.13 1ul5A9 LYS 184 HG3 -0.43 0.01 -0.33 -0.04 1.46 0.67 1ul5A9 LYS 184 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1ul5A9 LYS 184 HD3 0.13 -0.03 -0.02 -0.04 1.68 1.72 1ul5A9 LYS 184 HE2 0.09 0.33 0.01 -0.04 2.99 3.37 1ul5A9 LYS 184 HE3 0.09 -0.04 0.03 -0.04 2.99 3.03 1ul5A9 PHE 185 H -0.10 0.12 0.14 -0.55 8.34 7.95 1ul5A9 PHE 185 HA -0.10 0.10 0.60 -0.75 4.62 4.47 1ul5A9 PHE 185 HB2 0.03 -0.00 0.09 -0.04 3.15 3.24 1ul5A9 PHE 185 HB3 0.05 0.02 -0.05 -0.04 3.06 3.05 1ul5A9 PHE 185 HD2 0.09 -0.00 -0.16 -0.04 7.28 7.16 1ul5A9 PHE 185 HE2 0.17 0.03 -0.08 -0.04 7.38 7.46 1ul5A9 PHE 185 HZ 0.10 -0.10 -0.06 -0.04 7.32 7.22 1ul5A9 HIS 186 H 0.28 0.29 0.17 -0.55 8.41 8.60 1ul5A9 HIS 186 HA 0.14 0.21 0.88 -0.75 4.63 5.10 1ul5A9 HIS 186 HB2 0.38 0.13 0.06 -0.04 3.26 3.80 1ul5A9 HIS 186 HB3 0.40 -0.05 0.15 -0.04 3.20 3.66 1ul5A9 HIS 186 HD2 0.08 0.17 0.07 -0.04 6.97 7.24 1ul5A9 HIS 186 HE1 -0.10 -0.00 -0.02 -0.04 7.75 7.59 1ul5A9 LEU 187 H 0.21 0.13 0.17 -0.55 8.37 8.33 1ul5A9 LEU 187 HA 0.03 0.20 0.76 -0.75 4.35 4.59 1ul5A9 LEU 187 HB2 0.05 -0.01 0.15 -0.04 1.64 1.80 1ul5A9 LEU 187 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 1ul5A9 LEU 187 HG 0.02 0.03 0.00 -0.04 1.64 1.65 1ul5A9 LEU 187 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1ul5A9 LEU 187 HD23 0.07 0.00 -0.13 -0.04 0.89 0.79 1ul5A9 LEU 188 H -0.07 0.38 0.30 -0.55 8.37 8.43 1ul5A9 LEU 188 HA -0.38 0.12 0.47 -0.75 4.35 3.81 1ul5A9 LEU 188 HB2 -0.11 0.25 0.24 -0.04 1.64 1.98 1ul5A9 LEU 188 HB3 -0.15 -0.02 -0.03 -0.04 1.64 1.40 1ul5A9 LEU 188 HG -0.20 0.05 0.00 -0.04 1.64 1.45 1ul5A9 LEU 188 HD13 -0.03 -0.04 -0.33 -0.04 0.93 0.49 1ul5A9 LEU 188 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.55 1ul5A9 PRO 189 HA -0.08 0.12 0.30 -0.51 4.44 4.26 1ul5A9 PRO 189 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 1ul5A9 PRO 189 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 1ul5A9 PRO 189 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.93 1ul5A9 PRO 189 HG3 -0.04 0.06 0.04 -0.04 2.03 2.06 1ul5A9 PRO 189 HD2 -0.06 -0.12 0.07 -0.04 3.68 3.52 1ul5A9 PRO 189 HD3 -0.07 0.14 0.16 -0.04 3.65 3.84 1ul5A9 ASP 190 H -0.08 0.06 -0.64 -0.55 8.40 7.20 1ul5A9 ASP 190 HA 0.04 0.04 0.34 -0.75 4.63 4.29 1ul5A9 ASP 190 HB2 0.10 0.26 0.10 -0.04 2.71 3.13 1ul5A9 ASP 190 HB3 0.29 -0.07 -0.04 -0.04 2.70 2.83 1ul5A9 PHE 191 H -0.34 0.35 -0.19 -0.55 8.34 7.61 1ul5A9 PHE 191 HA -0.01 0.10 0.78 -0.75 4.62 4.74 1ul5A9 PHE 191 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.08 1ul5A9 PHE 191 HB3 -0.01 -0.18 -0.07 -0.04 3.06 2.75 1ul5A9 PHE 191 HD2 0.00 -0.04 -0.24 -0.04 7.28 6.96 1ul5A9 PHE 191 HE2 0.08 -0.03 -0.34 -0.04 7.38 7.06 1ul5A9 PHE 191 HZ 0.14 0.08 -0.20 -0.04 7.32 7.30 1ul5A9 ASP 192 H 0.08 0.02 0.10 -0.55 8.40 8.06 1ul5A9 ASP 192 HA 0.01 0.13 0.33 -0.75 4.63 4.34 1ul5A9 ASP 192 HB2 -0.11 0.15 -0.47 -0.04 2.71 2.24 1ul5A9 ASP 192 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 1ul5A9 GLU 193 H 0.08 0.00 0.18 -0.55 8.60 8.32 1ul5A9 GLU 193 HA 0.02 0.22 0.75 -0.75 4.29 4.53 1ul5A9 GLU 193 HB2 0.05 -0.06 0.18 -0.04 2.09 2.22 1ul5A9 GLU 193 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1ul5A9 GLU 193 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 1ul5A9 GLU 193 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 1ul5A9 GLY 194 H 0.07 -0.07 0.11 -0.55 8.43 7.99 1ul5A9 GLY 194 HA2 0.03 0.16 0.46 -0.51 4.01 4.16 1ul5A9 GLY 194 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 1ul5A9 LYS 195 H 0.06 -0.05 0.16 -0.55 8.42 8.04 1ul5A9 LYS 195 HA 0.05 0.20 0.62 -0.75 4.32 4.44 1ul5A9 LYS 195 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1ul5A9 LYS 195 HB3 0.01 -0.08 0.05 -0.04 1.79 1.74 1ul5A9 LYS 195 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1ul5A9 LYS 195 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1ul5A9 LYS 195 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 1ul5A9 LYS 195 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.57 1ul5A9 LYS 195 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ul5A9 LYS 195 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1ul5A9 ARG 196 H 0.07 0.14 0.09 -0.55 8.46 8.21 1ul5A9 ARG 196 HA 0.32 0.27 0.76 -0.75 4.34 4.94 1ul5A9 ARG 196 HB2 0.10 -0.04 0.11 -0.04 1.90 2.03 1ul5A9 ARG 196 HB3 0.15 0.02 0.22 -0.04 1.80 2.15 1ul5A9 ARG 196 HG2 0.13 0.01 0.03 -0.04 1.67 1.79 1ul5A9 ARG 196 HG3 0.18 0.05 0.03 -0.04 1.67 1.88 1ul5A9 ARG 196 HD2 0.11 -0.12 -0.43 -0.04 3.22 2.74 1ul5A9 ARG 196 HD3 0.09 -0.00 -0.09 -0.04 3.22 3.18 1ul5A9 SER 197 H -0.01 0.11 -0.37 -0.55 8.46 7.64 1ul5A9 SER 197 HA -0.39 0.16 0.83 -0.75 4.49 4.33 1ul5A9 SER 197 HB2 -0.13 -0.05 -0.05 -0.04 3.95 3.68 1ul5A9 SER 197 HB3 -0.22 0.14 -0.01 -0.04 3.93 3.79 1ul5A9 CYS 198 H -0.56 0.08 0.09 -0.55 8.50 7.57 1ul5A9 CYS 198 HA -0.96 0.06 0.33 -0.75 4.58 3.25 1ul5A9 CYS 198 HB2 -0.26 0.03 -0.01 -0.04 2.97 2.68 1ul5A9 CYS 198 HB3 -0.46 0.02 0.09 -0.04 2.97 2.57 1ul5A9 ARG 199 H -0.08 0.18 0.04 -0.55 8.46 8.05 1ul5A9 ARG 199 HA -0.08 0.14 0.60 -0.75 4.34 4.24 1ul5A9 ARG 199 HB2 0.04 0.07 0.18 -0.04 1.90 2.16 1ul5A9 ARG 199 HB3 -0.00 0.01 0.27 -0.04 1.80 2.03 1ul5A9 ARG 199 HG2 0.01 -0.00 0.07 -0.04 1.67 1.70 1ul5A9 ARG 199 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.62 1ul5A9 ARG 199 HD2 0.07 -0.11 0.08 -0.04 3.22 3.22 1ul5A9 ARG 199 HD3 0.15 0.06 0.07 -0.04 3.22 3.45 1ul5A9 ARG 200 H -0.11 0.34 -0.82 -0.55 8.46 7.31 1ul5A9 ARG 200 HA -0.04 0.12 0.81 -0.75 4.34 4.48 1ul5A9 ARG 200 HB2 -0.09 -0.09 -0.06 -0.04 1.90 1.62 1ul5A9 ARG 200 HB3 -0.06 0.05 0.03 -0.04 1.80 1.78 1ul5A9 ARG 200 HG2 -0.03 0.16 -0.05 -0.04 1.67 1.71 1ul5A9 ARG 200 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 1ul5A9 ARG 200 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1ul5A9 ARG 200 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1ul5A9 LYS 201 H -0.05 0.11 -0.05 -0.55 8.42 7.88 1ul5A9 LYS 201 HA -0.05 -0.06 0.34 -0.75 4.32 3.80 1ul5A9 LYS 201 HB2 -0.04 -0.07 -0.30 -0.04 1.87 1.42 1ul5A9 LYS 201 HB3 -0.05 0.16 0.22 -0.04 1.79 2.08 1ul5A9 LYS 201 HG2 -0.06 0.02 -0.17 -0.04 1.46 1.21 1ul5A9 LYS 201 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.30 1ul5A9 LYS 201 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.57 1ul5A9 LYS 201 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.46 1ul5A9 LYS 201 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1ul5A9 LYS 201 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1ul5A9 LEU 202 H -0.06 0.04 0.04 -0.55 8.37 7.85 1ul5A9 LEU 202 HA -0.07 0.17 0.55 -0.75 4.35 4.25 1ul5A9 LEU 202 HB2 -0.05 -0.04 0.15 -0.04 1.64 1.67 1ul5A9 LEU 202 HB3 -0.05 0.00 0.11 -0.04 1.64 1.66 1ul5A9 LEU 202 HG -0.07 0.04 -0.02 -0.04 1.64 1.56 1ul5A9 LEU 202 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.73 1ul5A9 LEU 202 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1ul5A9 GLU 203 H -0.07 0.07 0.15 -0.55 8.60 8.21 1ul5A9 GLU 203 HA -0.06 0.26 0.89 -0.75 4.29 4.62 1ul5A9 GLU 203 HB2 -0.05 -0.06 -0.06 -0.04 2.09 1.88 1ul5A9 GLU 203 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.87 1ul5A9 GLU 203 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 1ul5A9 GLU 203 HG3 -0.05 -0.08 0.17 -0.04 2.34 2.35 1ul5A9 ARG 204 H -0.08 0.19 0.16 -0.55 8.46 8.17 1ul5A9 ARG 204 HA -0.30 0.16 0.92 -0.75 4.34 4.37 1ul5A9 ARG 204 HB2 -0.08 -0.01 -0.06 -0.04 1.90 1.71 1ul5A9 ARG 204 HB3 -0.07 0.16 0.01 -0.04 1.80 1.86 1ul5A9 ARG 204 HG2 -0.10 -0.09 0.14 -0.04 1.67 1.57 1ul5A9 ARG 204 HG3 -0.14 0.02 0.07 -0.04 1.67 1.57 1ul5A9 ARG 204 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.10 1ul5A9 ARG 204 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1ul5A9 HIS 205 H -0.30 0.09 0.15 -0.55 8.41 7.81 1ul5A9 HIS 205 HA -0.01 0.10 0.60 -0.75 4.63 4.57 1ul5A9 HIS 205 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1ul5A9 HIS 205 HB3 -0.01 0.02 0.18 -0.04 3.20 3.35 1ul5A9 HIS 205 HD2 -0.01 0.02 0.05 -0.04 6.97 6.98 1ul5A9 HIS 205 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1ul5A9 ASN 206 H 0.10 0.11 0.21 -0.55 8.53 8.40 1ul5A9 ASN 206 HA 0.03 0.20 0.93 -0.75 4.76 5.17 1ul5A9 ASN 206 HB2 0.03 0.03 0.00 -0.04 2.88 2.90 1ul5A9 ASN 206 HB3 0.02 -0.00 0.02 -0.04 2.79 2.79 1ul5A9 ASN 206 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 1ul5A9 ASN 206 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 1ul5A9 ASN 207 H 0.02 0.08 0.12 -0.55 8.53 8.20 1ul5A9 ASN 207 HA 0.01 0.01 0.38 -0.75 4.76 4.40 1ul5A9 ASN 207 HB2 0.01 0.20 -0.16 -0.04 2.88 2.89 1ul5A9 ASN 207 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 1ul5A9 ASN 207 HD21 0.00 -0.01 0.08 -0.04 7.03 7.06 1ul5A9 ASN 207 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1ul5A9 ARG 208 H 0.01 0.14 0.10 -0.55 8.46 8.15 1ul5A9 ARG 208 HA 0.01 0.17 0.87 -0.75 4.34 4.64 1ul5A9 ARG 208 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 1ul5A9 ARG 208 HB3 0.00 0.05 0.03 -0.04 1.80 1.84 1ul5A9 ARG 208 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1ul5A9 ARG 208 HG3 0.01 0.07 -0.01 -0.04 1.67 1.70 1ul5A9 ARG 208 HD2 0.01 0.05 -0.13 -0.04 3.22 3.11 1ul5A9 ARG 208 HD3 0.01 -0.15 -0.65 -0.04 3.22 2.39 1ul5A9 ARG 209 H -0.00 0.13 0.12 -0.55 8.46 8.15 1ul5A9 ARG 209 HA -0.01 0.21 0.89 -0.75 4.34 4.68 1ul5A9 ARG 209 HB2 -0.02 0.02 -0.07 -0.04 1.90 1.78 1ul5A9 ARG 209 HB3 -0.02 0.00 -0.06 -0.04 1.80 1.68 1ul5A9 ARG 209 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 1ul5A9 ARG 209 HG3 -0.01 0.05 -0.07 -0.04 1.67 1.60 1ul5A9 ARG 209 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1ul5A9 ARG 209 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1ul5A9 LYS 210 H -0.01 0.02 0.17 -0.55 8.42 8.05 1ul5A9 LYS 210 HA -0.02 0.11 0.64 -0.75 4.32 4.30 1ul5A9 LYS 210 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1ul5A9 LYS 210 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.74 1ul5A9 LYS 210 HG2 -0.06 0.02 0.01 -0.04 1.46 1.38 1ul5A9 LYS 210 HG3 -0.04 0.04 -0.00 -0.04 1.46 1.42 1ul5A9 LYS 210 HD2 -0.06 -0.11 0.06 -0.04 1.69 1.53 1ul5A9 LYS 210 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1ul5A9 LYS 210 HE2 -0.05 0.04 -0.07 -0.04 2.99 2.87 1ul5A9 LYS 210 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.84 1ul5A9 ARG 211 H -0.01 0.09 0.16 -0.55 8.46 8.16 1ul5A9 ARG 211 HA 0.00 0.07 0.47 -0.75 4.34 4.12 1ul5A9 ARG 211 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 1ul5A9 ARG 211 HB3 0.00 0.14 -0.06 -0.04 1.80 1.83 1ul5A9 ARG 211 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 1ul5A9 ARG 211 HG3 -0.00 -0.00 -0.08 -0.04 1.67 1.54 1ul5A9 ARG 211 HD2 0.00 -0.03 -0.23 -0.04 3.22 2.92 1ul5A9 ARG 211 HD3 -0.00 0.15 -0.37 -0.04 3.22 2.96 1ul5A9 LYS 212 H -0.00 0.25 0.24 -0.55 8.42 8.35 1ul5A9 LYS 212 HA -0.00 0.14 0.59 -0.75 4.32 4.29 1ul5A9 LYS 212 HB2 -0.00 -0.01 -0.11 -0.04 1.87 1.71 1ul5A9 LYS 212 HB3 -0.00 -0.13 0.06 -0.04 1.79 1.68 1ul5A9 LYS 212 HG2 -0.00 0.01 0.22 -0.04 1.46 1.65 1ul5A9 LYS 212 HG3 0.00 0.12 -0.16 -0.04 1.46 1.37 1ul5A9 LYS 212 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 1ul5A9 LYS 212 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.67 1ul5A9 LYS 212 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1ul5A9 LYS 212 HE3 0.00 0.04 -0.02 -0.04 2.99 2.96 1ul5A9 PRO 213 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1ul5A9 PRO 213 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1ul5A9 PRO 213 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1ul5A9 PRO 213 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1ul5A9 PRO 213 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1ul5A9 PRO 213 HD2 -0.00 0.11 0.26 -0.04 3.68 4.00 1ul5A9 PRO 213 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 1ul5A9 VAL 214 H -0.00 0.03 -0.13 -0.55 8.24 7.59 1ul5A9 VAL 214 HA -0.00 0.03 0.39 -0.75 4.13 3.79 1ul5A9 VAL 214 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1ul5A9 VAL 214 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.84 1ul5A9 VAL 214 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 1ul5A9 ASP 215 H -0.00 0.11 0.17 -0.55 8.40 8.13 1ul5A9 ASP 215 HA -0.00 0.18 0.81 -0.75 4.63 4.86 1ul5A9 ASP 215 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 1ul5A9 ASP 215 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 1ul5A9 LYS 216 H -0.00 0.26 0.06 -0.55 8.42 8.18 1ul5A9 LYS 216 HA -0.00 0.18 0.83 -0.75 4.32 4.57 1ul5A9 LYS 216 HB2 -0.00 0.01 0.19 -0.04 1.87 2.03 1ul5A9 LYS 216 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.76 1ul5A9 LYS 216 HG2 -0.00 -0.01 -0.33 -0.04 1.46 1.07 1ul5A9 LYS 216 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.39 1ul5A9 LYS 216 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1ul5A9 LYS 216 HD3 -0.00 0.04 -0.13 -0.04 1.68 1.55 1ul5A9 LYS 216 HE2 -0.00 -0.03 -0.21 -0.04 2.99 2.71 1ul5A9 LYS 216 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.86 1ul5A9 GLY 217 H -0.00 0.33 -0.02 -0.55 8.43 8.19 1ul5A9 GLY 217 HA2 -0.00 0.07 0.91 -0.51 4.01 4.48 1ul5A9 GLY 217 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81 1ul5A9 GLY 218 H -0.00 -0.01 0.04 -0.55 8.43 7.91 1ul5A9 GLY 218 HA2 -0.00 0.21 0.68 -0.51 4.01 4.38 1ul5A9 GLY 218 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 1ul5A9 VAL 219 H -0.00 0.01 0.17 -0.55 8.24 7.86 1ul5A9 VAL 219 HA -0.00 0.28 0.94 -0.75 4.13 4.60 1ul5A9 VAL 219 HB -0.00 0.05 0.03 -0.04 2.12 2.16 1ul5A9 VAL 219 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 1ul5A9 VAL 219 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 1ul5A9 ALA 220 H -0.00 -0.12 0.09 -0.55 8.40 7.83 1ul5A9 ALA 220 HA -0.00 0.23 0.47 -0.75 4.34 4.28 1ul5A9 ALA 220 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.39