============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 5 1.000 -0.084 -8.797 -0.638 -99.200 -91.000 PHE 8 1.000 0.232 -9.158 4.286 -99.200 -91.000 PHE 18 1.000 -7.232 -11.736 6.936 -99.200 -91.000 PHE 31 1.000 -9.209 0.639 2.275 -99.200 -91.000 HIS 40 0.900 -2.538 3.962 -12.270 -99.200 -91.000 TYR 59 0.840 -6.521 14.257 8.404 -99.200 -91.000 HIS 83 0.900 14.373 -2.905 -0.698 -99.200 -91.000 TYR 86 0.840 4.139 -9.324 -2.579 -99.200 -91.000 TRP 91 1.040 12.825 10.033 -2.683 -99.200 -91.000 TRP6 91 1.020 13.555 8.080 -1.603 -99.200 -91.000 TYR 95 0.840 5.836 6.983 -1.963 -99.200 -91.000 PHE 97 1.000 1.249 -3.215 -3.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpbA6 ALA 136 HA -0.02 -0.18 0.26 -0.75 4.34 3.65 2jpbA6 ALA 136 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2jpbA6 VAL 137 H -0.04 -0.06 0.13 -0.55 8.24 7.72 2jpbA6 VAL 137 HA -0.08 -0.30 0.48 -0.75 4.13 3.48 2jpbA6 VAL 137 HB -0.10 -0.05 0.37 -0.04 2.12 2.30 2jpbA6 VAL 137 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 2jpbA6 VAL 137 HG23 -0.08 0.07 -0.11 -0.04 0.95 0.79 2jpbA6 ILE 138 H -0.16 0.48 0.12 -0.55 8.25 8.15 2jpbA6 ILE 138 HA -0.06 0.25 0.93 -0.75 4.18 4.54 2jpbA6 ILE 138 HB -0.15 -0.14 0.02 -0.04 1.89 1.59 2jpbA6 ILE 138 HG13 -0.08 0.34 -0.46 -0.04 1.21 0.97 2jpbA6 ILE 138 HG23 0.11 0.03 -0.11 -0.04 0.93 0.92 2jpbA6 ILE 138 HD13 -0.15 -0.05 -0.18 -0.04 0.88 0.46 2jpbA6 ILE 138 HG12 -0.13 0.09 -0.10 -0.04 1.49 1.31 2jpbA6 ALA 139 H -0.06 0.31 0.18 -0.55 8.40 8.27 2jpbA6 ALA 139 HA -0.55 -0.02 0.92 -0.75 4.34 3.93 2jpbA6 ALA 139 HB3 -0.10 0.08 0.15 -0.04 1.41 1.49 2jpbA6 PHE 140 H -0.20 0.25 -0.11 -0.55 8.34 7.73 2jpbA6 PHE 140 HA 0.06 0.26 0.92 -0.75 4.62 5.10 2jpbA6 PHE 140 HB3 -0.34 -0.06 0.13 -0.04 3.06 2.75 2jpbA6 PHE 140 HD2 -0.44 0.17 -0.37 -0.04 7.28 6.61 2jpbA6 PHE 140 HE2 -0.55 0.04 -0.18 -0.04 7.38 6.65 2jpbA6 PHE 140 HZ -0.12 0.01 -0.14 -0.04 7.32 7.02 2jpbA6 PHE 140 HB2 -0.07 -0.06 -0.04 -0.04 3.15 2.94 2jpbA6 GLY 141 H 0.28 0.13 0.16 -0.55 8.43 8.45 2jpbA6 GLY 141 HA2 0.13 0.10 0.40 -0.51 4.01 4.13 2jpbA6 GLY 141 HA3 0.16 0.02 0.40 -0.51 4.01 4.07 2jpbA6 LYS 142 H 0.18 0.06 -0.10 -0.55 8.42 8.01 2jpbA6 LYS 142 HA 0.08 0.28 0.94 -0.75 4.32 4.86 2jpbA6 LYS 142 HB3 0.08 -0.05 0.26 -0.04 1.79 2.04 2jpbA6 LYS 142 HG3 0.06 0.00 0.01 -0.04 1.46 1.49 2jpbA6 LYS 142 HD3 0.03 -0.08 0.10 -0.04 1.68 1.69 2jpbA6 LYS 142 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2jpbA6 LYS 142 HB2 0.11 -0.02 0.10 -0.04 1.87 2.02 2jpbA6 LYS 142 HG2 0.07 0.07 -0.16 -0.04 1.46 1.40 2jpbA6 LYS 142 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 2jpbA6 LYS 142 HE2 0.04 0.08 0.08 -0.04 2.99 3.14 2jpbA6 PHE 143 H 0.16 0.57 -0.41 -0.55 8.34 8.11 2jpbA6 PHE 143 HA -0.04 0.16 0.83 -0.75 4.62 4.80 2jpbA6 PHE 143 HB3 -0.39 -0.14 -0.03 -0.04 3.06 2.47 2jpbA6 PHE 143 HD2 -0.27 -0.11 0.01 -0.04 7.28 6.87 2jpbA6 PHE 143 HE2 -0.05 0.03 0.04 -0.04 7.38 7.37 2jpbA6 PHE 143 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 2jpbA6 PHE 143 HB2 0.14 -0.10 -0.18 -0.04 3.15 2.96 2jpbA6 LYS 144 H -0.34 0.58 0.26 -0.55 8.42 8.37 2jpbA6 LYS 144 HA -0.30 0.03 0.79 -0.75 4.32 4.08 2jpbA6 LYS 144 HB3 -0.48 -0.07 0.03 -0.04 1.79 1.22 2jpbA6 LYS 144 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.42 2jpbA6 LYS 144 HD3 -0.26 0.07 -0.16 -0.04 1.68 1.28 2jpbA6 LYS 144 HE3 0.19 -0.02 -0.07 -0.04 2.99 3.04 2jpbA6 LYS 144 HB2 -0.06 0.02 -0.34 -0.04 1.87 1.45 2jpbA6 LYS 144 HG2 -0.16 0.01 0.14 -0.04 1.46 1.41 2jpbA6 LYS 144 HD2 -0.55 -0.05 -0.16 -0.04 1.69 0.88 2jpbA6 LYS 144 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2jpbA6 LEU 145 H -0.37 0.45 0.23 -0.55 8.37 8.13 2jpbA6 LEU 145 HA -0.37 0.13 0.93 -0.75 4.35 4.28 2jpbA6 LEU 145 HB3 -0.36 0.26 0.11 -0.04 1.64 1.60 2jpbA6 LEU 145 HG -0.16 -0.15 -0.07 -0.04 1.64 1.23 2jpbA6 LEU 145 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.70 2jpbA6 LEU 145 HD23 -0.20 -0.06 -0.26 -0.04 0.89 0.33 2jpbA6 LEU 145 HB2 -0.11 0.03 0.00 -0.04 1.64 1.53 2jpbA6 ASN 146 H -0.17 0.23 -0.04 -0.55 8.53 8.01 2jpbA6 ASN 146 HA -0.12 -0.00 0.77 -0.75 4.76 4.66 2jpbA6 ASN 146 HB3 -0.05 -0.01 0.10 -0.04 2.79 2.79 2jpbA6 ASN 146 HD21 -0.00 0.09 -0.07 -0.04 7.03 7.01 2jpbA6 ASN 146 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67 2jpbA6 ASN 146 HB2 -0.11 0.20 -0.19 -0.04 2.88 2.73 2jpbA6 LEU 147 H -0.11 0.22 0.16 -0.55 8.37 8.09 2jpbA6 LEU 147 HA -0.09 0.14 0.61 -0.75 4.35 4.25 2jpbA6 LEU 147 HB3 -0.08 0.11 -0.03 -0.04 1.64 1.60 2jpbA6 LEU 147 HG -1.44 0.01 -0.03 -0.04 1.64 0.14 2jpbA6 LEU 147 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.42 2jpbA6 LEU 147 HD23 -0.33 0.05 -0.04 -0.04 0.89 0.52 2jpbA6 LEU 147 HB2 -0.14 0.01 0.13 -0.04 1.64 1.60 2jpbA6 GLY 148 H 0.03 0.05 0.07 -0.55 8.43 8.04 2jpbA6 GLY 148 HA2 0.09 0.12 0.32 -0.51 4.01 4.03 2jpbA6 GLY 148 HA3 0.04 0.04 0.29 -0.51 4.01 3.87 2jpbA6 THR 149 H 0.07 -0.22 -1.00 -0.55 8.28 6.59 2jpbA6 THR 149 HA 0.05 0.23 0.85 -0.75 4.39 4.76 2jpbA6 THR 149 HB 0.03 -0.08 -0.03 -0.04 4.32 4.19 2jpbA6 THR 149 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 2jpbA6 ARG 150 H 0.15 0.31 0.08 -0.55 8.46 8.44 2jpbA6 ARG 150 HA 0.37 -0.04 0.44 -0.75 4.34 4.35 2jpbA6 ARG 150 HB3 0.05 0.16 0.44 -0.04 1.80 2.41 2jpbA6 ARG 150 HG3 -0.10 -0.03 0.07 -0.04 1.67 1.57 2jpbA6 ARG 150 HD3 -0.04 0.07 0.11 -0.04 3.22 3.31 2jpbA6 ARG 150 HB2 0.06 0.05 -0.27 -0.04 1.90 1.70 2jpbA6 ARG 150 HG2 0.23 -0.10 0.18 -0.04 1.67 1.94 2jpbA6 ARG 150 HD2 -0.13 -0.03 0.07 -0.04 3.22 3.08 2jpbA6 GLU 151 H 0.03 0.22 0.07 -0.55 8.60 8.38 2jpbA6 GLU 151 HA 0.08 0.20 0.81 -0.75 4.29 4.63 2jpbA6 GLU 151 HB3 0.29 0.00 -0.10 -0.04 1.99 2.15 2jpbA6 GLU 151 HG3 0.09 -0.03 -0.17 -0.04 2.34 2.18 2jpbA6 GLU 151 HB2 0.12 -0.08 -0.08 -0.04 2.09 2.01 2jpbA6 GLU 151 HG2 0.08 0.24 -0.59 -0.04 2.34 2.03 2jpbA6 MET 152 H 0.02 0.54 0.26 -0.55 8.47 8.74 2jpbA6 MET 152 HA -0.78 0.19 1.15 -0.75 4.52 4.33 2jpbA6 MET 152 HB3 -0.13 -0.29 0.10 -0.04 2.03 1.67 2jpbA6 MET 152 HG3 0.03 0.26 0.18 -0.04 2.56 2.99 2jpbA6 MET 152 HE3 0.16 -0.04 -0.11 -0.04 2.10 2.07 2jpbA6 MET 152 HB2 -0.04 0.17 0.22 -0.04 2.15 2.45 2jpbA6 MET 152 HG2 0.03 -0.12 -0.08 -0.04 2.63 2.43 2jpbA6 PHE 153 H -0.77 0.85 0.49 -0.55 8.34 8.37 2jpbA6 PHE 153 HA -0.20 0.35 1.08 -0.75 4.62 5.09 2jpbA6 PHE 153 HB3 -0.15 -0.09 -0.36 -0.04 3.06 2.42 2jpbA6 PHE 153 HD2 -0.09 0.05 -0.43 -0.04 7.28 6.77 2jpbA6 PHE 153 HE2 -0.05 -0.01 -0.23 -0.04 7.38 7.06 2jpbA6 PHE 153 HZ -0.04 0.00 -0.15 -0.04 7.32 7.10 2jpbA6 PHE 153 HB2 -0.23 -0.08 -0.13 -0.04 3.15 2.67 2jpbA6 ARG 154 H -0.15 0.27 0.16 -0.55 8.46 8.18 2jpbA6 ARG 154 HA -0.73 0.05 0.78 -0.75 4.34 3.68 2jpbA6 ARG 154 HB3 -1.16 0.08 -0.10 -0.04 1.80 0.58 2jpbA6 ARG 154 HG3 -0.13 0.03 0.21 -0.04 1.67 1.74 2jpbA6 ARG 154 HD3 0.04 0.04 -0.02 -0.04 3.22 3.25 2jpbA6 ARG 154 HB2 -0.23 0.02 0.11 -0.04 1.90 1.76 2jpbA6 ARG 154 HG2 -0.04 0.08 -0.02 -0.04 1.67 1.65 2jpbA6 ARG 154 HD2 0.01 -0.03 -0.16 -0.04 3.22 3.00 2jpbA6 GLU 155 H -0.11 0.44 0.23 -0.55 8.60 8.62 2jpbA6 GLU 155 HA -0.02 0.03 0.37 -0.75 4.29 3.92 2jpbA6 GLU 155 HB3 -0.01 0.09 0.23 -0.04 1.99 2.25 2jpbA6 GLU 155 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 2jpbA6 GLU 155 HB2 -0.00 -0.02 -0.23 -0.04 2.09 1.80 2jpbA6 GLU 155 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 2jpbA6 ASP 156 H -0.05 -0.02 -0.25 -0.55 8.40 7.54 2jpbA6 ASP 156 HA -0.06 -0.04 0.22 -0.75 4.63 3.99 2jpbA6 ASP 156 HB3 -0.04 0.21 0.42 -0.04 2.70 3.25 2jpbA6 ASP 156 HB2 -0.03 -0.08 -0.30 -0.04 2.71 2.26 2jpbA6 GLU 157 H -0.06 -0.21 -0.23 -0.55 8.60 7.56 2jpbA6 GLU 157 HA -0.06 0.17 0.66 -0.75 4.29 4.31 2jpbA6 GLU 157 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2jpbA6 GLU 157 HG3 -0.02 0.03 0.03 -0.04 2.34 2.33 2jpbA6 GLU 157 HB2 -0.04 0.21 -0.25 -0.04 2.09 1.96 2jpbA6 GLU 157 HG2 -0.03 -0.00 0.15 -0.04 2.34 2.42 2jpbA6 PRO 158 HA 0.31 0.13 0.69 -0.51 4.44 5.06 2jpbA6 PRO 158 HB3 -0.21 -0.02 -0.04 -0.04 2.02 1.71 2jpbA6 PRO 158 HG3 -0.24 0.01 0.00 -0.04 2.03 1.77 2jpbA6 PRO 158 HD3 -0.13 0.10 -0.01 -0.04 3.65 3.57 2jpbA6 PRO 158 HB2 0.03 0.04 -0.07 -0.04 2.28 2.24 2jpbA6 PRO 158 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 2jpbA6 PRO 158 HD2 -0.06 0.14 0.18 -0.04 3.68 3.91 2jpbA6 MET 159 H 0.15 1.15 0.56 -0.55 8.47 9.78 2jpbA6 MET 159 HA 0.05 0.14 0.89 -0.75 4.52 4.84 2jpbA6 MET 159 HB3 0.04 0.03 -0.11 -0.04 2.03 1.95 2jpbA6 MET 159 HG3 0.09 -0.05 -0.10 -0.04 2.56 2.46 2jpbA6 MET 159 HE3 0.18 -0.02 -0.10 -0.04 2.10 2.11 2jpbA6 MET 159 HB2 0.06 -0.00 0.06 -0.04 2.15 2.22 2jpbA6 MET 159 HG2 0.06 0.13 0.13 -0.04 2.63 2.91 2jpbA6 PRO 160 HA 0.07 0.19 0.58 -0.51 4.44 4.77 2jpbA6 PRO 160 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2jpbA6 PRO 160 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2jpbA6 PRO 160 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 2jpbA6 PRO 160 HB2 0.04 -0.06 0.01 -0.04 2.28 2.22 2jpbA6 PRO 160 HG2 0.03 -0.02 0.02 -0.04 2.03 2.03 2jpbA6 PRO 160 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 2jpbA6 LEU 161 H 0.08 0.28 0.11 -0.55 8.37 8.29 2jpbA6 LEU 161 HA 0.08 0.14 0.86 -0.75 4.35 4.67 2jpbA6 LEU 161 HB3 0.22 -0.12 -0.03 -0.04 1.64 1.66 2jpbA6 LEU 161 HG 0.08 0.23 -0.53 -0.04 1.64 1.38 2jpbA6 LEU 161 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.73 2jpbA6 LEU 161 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2jpbA6 LEU 161 HB2 0.25 0.07 0.06 -0.04 1.64 1.97 2jpbA6 THR 162 H 0.05 0.19 0.08 -0.55 8.28 8.05 2jpbA6 THR 162 HA 0.02 0.17 0.48 -0.75 4.39 4.30 2jpbA6 THR 162 HB 0.02 -0.06 0.16 -0.04 4.32 4.39 2jpbA6 THR 162 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 2jpbA6 SER 163 H -0.02 0.24 0.20 -0.55 8.46 8.34 2jpbA6 SER 163 HA -0.06 0.16 0.32 -0.75 4.49 4.15 2jpbA6 SER 163 HB3 -0.07 0.02 0.05 -0.04 3.93 3.89 2jpbA6 SER 163 HB2 -0.05 -0.05 0.16 -0.04 3.95 3.97 2jpbA6 GLY 164 H -0.03 0.01 -0.51 -0.55 8.43 7.35 2jpbA6 GLY 164 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 2jpbA6 GLY 164 HA3 -0.06 -0.03 0.20 -0.51 4.01 3.61 2jpbA6 GLU 165 H 0.01 0.01 -0.08 -0.55 8.60 8.00 2jpbA6 GLU 165 HA -0.01 0.04 0.32 -0.75 4.29 3.89 2jpbA6 GLU 165 HB3 0.03 0.10 -0.03 -0.04 1.99 2.05 2jpbA6 GLU 165 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 2jpbA6 GLU 165 HB2 0.05 -0.10 0.16 -0.04 2.09 2.16 2jpbA6 GLU 165 HG2 0.01 0.14 -0.03 -0.04 2.34 2.42 2jpbA6 PHE 166 H 0.18 0.47 -0.25 -0.55 8.34 8.18 2jpbA6 PHE 166 HA -0.01 0.00 0.22 -0.75 4.62 4.08 2jpbA6 PHE 166 HB3 -0.02 0.01 -0.12 -0.04 3.06 2.89 2jpbA6 PHE 166 HD2 -0.02 0.03 -0.33 -0.04 7.28 6.92 2jpbA6 PHE 166 HE2 -0.02 0.06 0.05 -0.04 7.38 7.43 2jpbA6 PHE 166 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 2jpbA6 PHE 166 HB2 -0.01 0.02 -0.13 -0.04 3.15 2.99 2jpbA6 ALA 167 H 0.21 0.39 -0.42 -0.55 8.40 8.03 2jpbA6 ALA 167 HA 0.22 0.04 0.33 -0.75 4.34 4.18 2jpbA6 ALA 167 HB3 0.04 0.00 0.04 -0.04 1.41 1.44 2jpbA6 VAL 168 H 0.00 0.81 0.00 -0.55 8.24 8.50 2jpbA6 VAL 168 HA -0.04 -0.01 0.32 -0.75 4.13 3.64 2jpbA6 VAL 168 HB -0.05 0.09 0.14 -0.04 2.12 2.25 2jpbA6 VAL 168 HG13 -0.15 -0.04 -0.19 -0.04 0.97 0.56 2jpbA6 VAL 168 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.83 2jpbA6 LEU 169 H -0.02 0.99 -0.00 -0.55 8.37 8.79 2jpbA6 LEU 169 HA 0.05 -0.04 0.29 -0.75 4.35 3.90 2jpbA6 LEU 169 HB3 -0.12 0.04 -0.04 -0.04 1.64 1.48 2jpbA6 LEU 169 HG 0.13 -0.02 -0.04 -0.04 1.64 1.67 2jpbA6 LEU 169 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 2jpbA6 LEU 169 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.65 2jpbA6 LEU 169 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 2jpbA6 LYS 170 H -0.10 0.87 -0.28 -0.55 8.42 8.36 2jpbA6 LYS 170 HA -0.19 -0.08 0.33 -0.75 4.32 3.63 2jpbA6 LYS 170 HB3 0.02 0.15 0.24 -0.04 1.79 2.17 2jpbA6 LYS 170 HG3 -0.00 -0.09 -0.05 -0.04 1.46 1.27 2jpbA6 LYS 170 HD3 0.03 0.00 -0.15 -0.04 1.68 1.52 2jpbA6 LYS 170 HE3 0.09 0.08 -0.03 -0.04 2.99 3.08 2jpbA6 LYS 170 HB2 -0.21 0.03 0.08 -0.04 1.87 1.73 2jpbA6 LYS 170 HG2 -0.06 -0.04 -0.09 -0.04 1.46 1.24 2jpbA6 LYS 170 HD2 0.05 0.05 -0.06 -0.04 1.69 1.68 2jpbA6 LYS 170 HE2 0.25 -0.05 -0.06 -0.04 2.99 3.08 2jpbA6 ALA 171 H -0.01 0.75 0.06 -0.55 8.40 8.65 2jpbA6 ALA 171 HA 0.00 0.01 0.36 -0.75 4.34 3.96 2jpbA6 ALA 171 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.49 2jpbA6 LEU 172 H 0.00 0.35 -0.73 -0.55 8.37 7.44 2jpbA6 LEU 172 HA 0.10 0.09 0.56 -0.75 4.35 4.34 2jpbA6 LEU 172 HB3 0.29 0.05 0.05 -0.04 1.64 1.99 2jpbA6 LEU 172 HG 0.31 -0.02 -0.31 -0.04 1.64 1.58 2jpbA6 LEU 172 HD13 0.09 -0.06 -0.32 -0.04 0.93 0.60 2jpbA6 LEU 172 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.72 2jpbA6 LEU 172 HB2 0.08 0.04 -0.05 -0.04 1.64 1.67 2jpbA6 VAL 173 H -0.12 1.00 0.22 -0.55 8.24 8.80 2jpbA6 VAL 173 HA -0.36 0.06 0.46 -0.75 4.13 3.54 2jpbA6 VAL 173 HB -0.60 -0.06 0.02 -0.04 2.12 1.45 2jpbA6 VAL 173 HG13 -0.21 0.01 -0.16 -0.04 0.97 0.56 2jpbA6 VAL 173 HG23 -0.38 -0.02 0.01 -0.04 0.95 0.52 2jpbA6 SER 174 H -0.02 0.13 -0.83 -0.55 8.46 7.19 2jpbA6 SER 174 HA -0.01 0.03 0.57 -0.75 4.49 4.32 2jpbA6 SER 174 HB3 0.05 0.09 0.06 -0.04 3.93 4.08 2jpbA6 SER 174 HB2 0.00 0.00 -0.10 -0.04 3.95 3.82 2jpbA6 HIS 175 H 0.11 0.31 -0.34 -0.55 8.41 7.94 2jpbA6 HIS 175 HA -0.01 0.18 0.94 -0.75 4.63 4.99 2jpbA6 HIS 175 HB3 0.02 0.21 0.11 -0.04 3.20 3.50 2jpbA6 HIS 175 HD2 -0.00 0.06 -0.22 -0.04 6.97 6.77 2jpbA6 HIS 175 HE1 0.00 -0.07 -0.02 -0.04 7.75 7.62 2jpbA6 HIS 175 HB2 0.01 0.04 0.09 -0.04 3.26 3.35 2jpbA6 PRO 176 HA 0.05 0.18 0.61 -0.51 4.44 4.77 2jpbA6 PRO 176 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2jpbA6 PRO 176 HG3 -0.05 0.07 0.02 -0.04 2.03 2.03 2jpbA6 PRO 176 HD3 -0.06 0.31 -0.31 -0.04 3.65 3.54 2jpbA6 PRO 176 HB2 -0.01 -0.03 0.00 -0.04 2.28 2.20 2jpbA6 PRO 176 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.98 2jpbA6 PRO 176 HD2 -0.17 0.04 0.18 -0.04 3.68 3.69 2jpbA6 ARG 177 H 0.05 0.28 0.06 -0.55 8.46 8.30 2jpbA6 ARG 177 HA 0.02 -0.04 0.29 -0.75 4.34 3.86 2jpbA6 ARG 177 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.71 2jpbA6 ARG 177 HG3 0.00 -0.10 -0.38 -0.04 1.67 1.15 2jpbA6 ARG 177 HD3 -0.02 0.11 -0.08 -0.04 3.22 3.18 2jpbA6 ARG 177 HB2 -0.01 0.17 0.30 -0.04 1.90 2.33 2jpbA6 ARG 177 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 2jpbA6 ARG 177 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 2jpbA6 GLU 178 H 0.01 0.75 -0.27 -0.55 8.60 8.54 2jpbA6 GLU 178 HA 0.05 0.01 0.36 -0.75 4.29 3.95 2jpbA6 GLU 178 HB3 0.20 -0.01 -0.04 -0.04 1.99 2.10 2jpbA6 GLU 178 HG3 -0.09 -0.00 0.04 -0.04 2.34 2.25 2jpbA6 GLU 178 HB2 0.13 -0.00 -0.01 -0.04 2.09 2.16 2jpbA6 GLU 178 HG2 -0.01 0.03 0.09 -0.04 2.34 2.40 2jpbA6 PRO 179 HA 0.04 0.10 0.46 -0.51 4.44 4.53 2jpbA6 PRO 179 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 2jpbA6 PRO 179 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2jpbA6 PRO 179 HD3 0.03 0.32 0.28 -0.04 3.65 4.23 2jpbA6 PRO 179 HB2 -0.01 -0.10 -0.12 -0.04 2.28 2.01 2jpbA6 PRO 179 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 2jpbA6 PRO 179 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 2jpbA6 LEU 180 H 0.03 0.30 0.13 -0.55 8.37 8.29 2jpbA6 LEU 180 HA -0.02 0.18 0.88 -0.75 4.35 4.64 2jpbA6 LEU 180 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.43 2jpbA6 LEU 180 HG -0.10 -0.13 0.06 -0.04 1.64 1.42 2jpbA6 LEU 180 HD13 -0.22 0.02 -0.31 -0.04 0.93 0.37 2jpbA6 LEU 180 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.51 2jpbA6 LEU 180 HB2 -0.01 0.18 0.03 -0.04 1.64 1.80 2jpbA6 SER 181 H -0.02 0.11 0.12 -0.55 8.46 8.14 2jpbA6 SER 181 HA -0.04 0.48 0.47 -0.75 4.49 4.64 2jpbA6 SER 181 HB3 -0.01 0.21 0.17 -0.04 3.93 4.26 2jpbA6 SER 181 HB2 -0.00 -0.08 0.23 -0.04 3.95 4.06 2jpbA6 ARG 182 H 0.00 0.32 0.29 -0.55 8.46 8.52 2jpbA6 ARG 182 HA 0.27 0.11 0.37 -0.75 4.34 4.35 2jpbA6 ARG 182 HB3 0.19 -0.12 0.13 -0.04 1.80 1.96 2jpbA6 ARG 182 HG3 -0.08 0.03 0.19 -0.04 1.67 1.78 2jpbA6 ARG 182 HD3 0.03 -0.04 0.12 -0.04 3.22 3.28 2jpbA6 ARG 182 HB2 0.07 0.03 0.10 -0.04 1.90 2.06 2jpbA6 ARG 182 HG2 0.08 -0.03 0.09 -0.04 1.67 1.78 2jpbA6 ARG 182 HD2 -0.04 0.15 0.22 -0.04 3.22 3.50 2jpbA6 ASP 183 H 0.03 0.12 -0.19 -0.55 8.40 7.81 2jpbA6 ASP 183 HA 0.01 0.09 0.46 -0.75 4.63 4.45 2jpbA6 ASP 183 HB3 0.01 0.08 -0.00 -0.04 2.70 2.74 2jpbA6 ASP 183 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 2jpbA6 LYS 184 H 0.00 0.03 -0.15 -0.55 8.42 7.74 2jpbA6 LYS 184 HA -0.02 0.06 0.32 -0.75 4.32 3.92 2jpbA6 LYS 184 HB3 -0.07 0.13 0.07 -0.04 1.79 1.88 2jpbA6 LYS 184 HG3 -0.03 -0.00 0.11 -0.04 1.46 1.50 2jpbA6 LYS 184 HD3 -0.04 0.02 0.07 -0.04 1.68 1.68 2jpbA6 LYS 184 HE3 -0.02 0.06 0.00 -0.04 2.99 2.99 2jpbA6 LYS 184 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 2jpbA6 LYS 184 HG2 -0.01 -0.09 0.08 -0.04 1.46 1.40 2jpbA6 LYS 184 HD2 -0.05 0.08 0.04 -0.04 1.69 1.72 2jpbA6 LYS 184 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jpbA6 LEU 185 H 0.01 0.21 -0.90 -0.55 8.37 7.15 2jpbA6 LEU 185 HA -0.02 0.16 0.47 -0.75 4.35 4.21 2jpbA6 LEU 185 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 2jpbA6 LEU 185 HG 0.02 0.11 -0.12 -0.04 1.64 1.61 2jpbA6 LEU 185 HD13 0.16 -0.06 -0.25 -0.04 0.93 0.74 2jpbA6 LEU 185 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.63 2jpbA6 LEU 185 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 2jpbA6 MET 186 H -0.01 0.32 0.12 -0.55 8.47 8.35 2jpbA6 MET 186 HA -0.03 0.06 0.38 -0.75 4.52 4.18 2jpbA6 MET 186 HB3 -0.02 -0.04 0.12 -0.04 2.03 2.05 2jpbA6 MET 186 HG3 -0.00 0.31 -0.04 -0.04 2.56 2.79 2jpbA6 MET 186 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2jpbA6 MET 186 HB2 -0.02 -0.11 -0.07 -0.04 2.15 1.91 2jpbA6 MET 186 HG2 0.00 -0.10 0.05 -0.04 2.63 2.54 2jpbA6 ASN 187 H -0.01 0.49 -0.57 -0.55 8.53 7.90 2jpbA6 ASN 187 HA -0.00 0.02 0.47 -0.75 4.76 4.49 2jpbA6 ASN 187 HB3 -0.02 0.06 -0.00 -0.04 2.79 2.79 2jpbA6 ASN 187 HD21 -0.01 0.10 -0.27 -0.04 7.03 6.80 2jpbA6 ASN 187 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.58 2jpbA6 ASN 187 HB2 -0.01 0.02 -0.18 -0.04 2.88 2.68 2jpbA6 LEU 188 H -0.02 0.61 -0.02 -0.55 8.37 8.38 2jpbA6 LEU 188 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 2jpbA6 LEU 188 HB3 -0.03 0.02 0.26 -0.04 1.64 1.85 2jpbA6 LEU 188 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 2jpbA6 LEU 188 HD13 -0.06 0.01 0.00 -0.04 0.93 0.83 2jpbA6 LEU 188 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2jpbA6 LEU 188 HB2 -0.06 0.02 0.21 -0.04 1.64 1.77 2jpbA6 ALA 189 H -0.01 0.42 -0.15 -0.55 8.40 8.12 2jpbA6 ALA 189 HA 0.02 0.01 0.31 -0.75 4.34 3.92 2jpbA6 ALA 189 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2jpbA6 ARG 190 H -0.00 0.23 -0.33 -0.55 8.46 7.80 2jpbA6 ARG 190 HA 0.00 -0.11 0.34 -0.75 4.34 3.82 2jpbA6 ARG 190 HB3 0.01 -0.08 0.14 -0.04 1.80 1.83 2jpbA6 ARG 190 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 2jpbA6 ARG 190 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2jpbA6 ARG 190 HB2 0.00 0.33 -0.25 -0.04 1.90 1.94 2jpbA6 ARG 190 HG2 0.00 -0.10 0.07 -0.04 1.67 1.60 2jpbA6 ARG 190 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 2jpbA6 GLY 191 H 0.00 0.03 -0.03 -0.55 8.43 7.88 2jpbA6 GLY 191 HA2 0.00 0.27 0.90 -0.51 4.01 4.67 2jpbA6 GLY 191 HA3 -0.00 0.07 0.20 -0.51 4.01 3.76 2jpbA6 ARG 192 H 0.01 0.28 0.04 -0.55 8.46 8.24 2jpbA6 ARG 192 HA 0.02 0.11 0.59 -0.75 4.34 4.30 2jpbA6 ARG 192 HB3 0.01 0.03 0.22 -0.04 1.80 2.01 2jpbA6 ARG 192 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 2jpbA6 ARG 192 HD3 0.01 -0.00 0.04 -0.04 3.22 3.22 2jpbA6 ARG 192 HB2 0.01 0.06 0.11 -0.04 1.90 2.03 2jpbA6 ARG 192 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 2jpbA6 ARG 192 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 2jpbA6 GLU 193 H 0.04 0.28 -0.61 -0.55 8.60 7.76 2jpbA6 GLU 193 HA 0.05 0.09 0.30 -0.75 4.29 3.98 2jpbA6 GLU 193 HB3 0.01 0.26 0.01 -0.04 1.99 2.23 2jpbA6 GLU 193 HG3 0.01 -0.09 -0.31 -0.04 2.34 1.91 2jpbA6 GLU 193 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 2jpbA6 GLU 193 HG2 -0.00 0.03 -0.27 -0.04 2.34 2.05 2jpbA6 TYR 194 H 0.14 0.18 0.06 -0.55 8.29 8.11 2jpbA6 TYR 194 HA -0.00 0.00 0.30 -0.75 4.56 4.11 2jpbA6 TYR 194 HB3 -0.01 0.15 -0.06 -0.04 2.98 3.02 2jpbA6 TYR 194 HD2 -0.00 0.01 0.04 -0.04 7.15 7.16 2jpbA6 TYR 194 HE2 -0.00 0.04 0.03 -0.04 6.85 6.89 2jpbA6 TYR 194 HB2 -0.01 0.02 -0.04 -0.04 3.06 2.99 2jpbA6 SER 195 H -0.02 0.15 -0.30 -0.55 8.46 7.74 2jpbA6 SER 195 HA -0.15 0.06 0.67 -0.75 4.49 4.32 2jpbA6 SER 195 HB3 -0.03 -0.06 -0.07 -0.04 3.93 3.73 2jpbA6 SER 195 HB2 -0.04 0.18 -0.16 -0.04 3.95 3.89 2jpbA6 ALA 196 H -0.18 -0.07 -0.11 -0.55 8.40 7.49 2jpbA6 ALA 196 HA -0.05 0.16 0.40 -0.75 4.34 4.10 2jpbA6 ALA 196 HB3 -0.03 0.08 0.01 -0.04 1.41 1.43 2jpbA6 MET 197 H -0.16 0.13 -0.08 -0.55 8.47 7.81 2jpbA6 MET 197 HA -0.09 0.10 0.68 -0.75 4.52 4.45 2jpbA6 MET 197 HB3 -0.02 0.08 0.07 -0.04 2.03 2.12 2jpbA6 MET 197 HG3 -0.02 -0.06 -0.02 -0.04 2.56 2.42 2jpbA6 MET 197 HE3 0.03 -0.03 -0.23 -0.04 2.10 1.83 2jpbA6 MET 197 HB2 -0.04 0.07 -0.20 -0.04 2.15 1.94 2jpbA6 MET 197 HG2 -0.03 -0.14 -0.30 -0.04 2.63 2.13 2jpbA6 GLU 198 H -0.23 0.10 -0.09 -0.55 8.60 7.83 2jpbA6 GLU 198 HA -0.86 0.15 0.35 -0.75 4.29 3.18 2jpbA6 GLU 198 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.81 2jpbA6 GLU 198 HG3 -0.28 0.09 0.06 -0.04 2.34 2.17 2jpbA6 GLU 198 HB2 -0.28 -0.08 0.07 -0.04 2.09 1.76 2jpbA6 GLU 198 HG2 0.04 0.08 0.08 -0.04 2.34 2.49 2jpbA6 ARG 199 H -0.07 -0.16 -0.19 -0.55 8.46 7.49 2jpbA6 ARG 199 HA 0.04 0.33 0.93 -0.75 4.34 4.89 2jpbA6 ARG 199 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 2jpbA6 ARG 199 HG3 0.04 0.09 0.03 -0.04 1.67 1.79 2jpbA6 ARG 199 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 2jpbA6 ARG 199 HB2 0.00 -0.03 -0.11 -0.04 1.90 1.71 2jpbA6 ARG 199 HG2 0.02 0.00 -0.02 -0.04 1.67 1.63 2jpbA6 ARG 199 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.10 2jpbA6 SER 200 H -0.04 0.10 0.10 -0.55 8.46 8.07 2jpbA6 SER 200 HA -0.02 0.15 0.37 -0.75 4.49 4.24 2jpbA6 SER 200 HB3 -0.00 -0.20 -0.12 -0.04 3.93 3.57 2jpbA6 SER 200 HB2 0.01 0.29 -0.38 -0.04 3.95 3.82 2jpbA6 ILE 201 H -0.05 0.27 0.17 -0.55 8.25 8.09 2jpbA6 ILE 201 HA -0.19 0.13 0.50 -0.75 4.18 3.87 2jpbA6 ILE 201 HB -0.07 -0.05 0.23 -0.04 1.89 1.97 2jpbA6 ILE 201 HG13 -0.05 0.25 0.18 -0.04 1.21 1.56 2jpbA6 ILE 201 HG23 -0.78 0.03 -0.12 -0.04 0.93 0.03 2jpbA6 ILE 201 HD13 -0.14 0.02 0.02 -0.04 0.88 0.74 2jpbA6 ILE 201 HG12 -0.08 -0.08 0.12 -0.04 1.49 1.40 2jpbA6 ASP 202 H -0.03 0.16 0.03 -0.55 8.40 8.01 2jpbA6 ASP 202 HA -0.04 0.11 0.29 -0.75 4.63 4.24 2jpbA6 ASP 202 HB3 0.05 -0.05 0.04 -0.04 2.70 2.70 2jpbA6 ASP 202 HB2 0.12 0.06 0.09 -0.04 2.71 2.94 2jpbA6 VAL 203 H -0.05 -0.06 -0.95 -0.55 8.24 6.63 2jpbA6 VAL 203 HA -0.02 0.14 0.53 -0.75 4.13 4.04 2jpbA6 VAL 203 HB -0.03 0.04 0.05 -0.04 2.12 2.14 2jpbA6 VAL 203 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2jpbA6 VAL 203 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 2jpbA6 GLN 204 H -0.09 0.70 0.23 -0.55 8.47 8.75 2jpbA6 GLN 204 HA -0.06 -0.00 0.35 -0.75 4.36 3.90 2jpbA6 GLN 204 HB3 -0.13 0.07 -0.03 -0.04 2.02 1.89 2jpbA6 GLN 204 HG3 -0.04 0.00 -0.11 -0.04 2.39 2.20 2jpbA6 GLN 204 HE21 -0.02 0.07 -0.03 -0.04 6.97 6.95 2jpbA6 GLN 204 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 2jpbA6 GLN 204 HB2 -0.10 0.03 0.13 -0.04 2.15 2.18 2jpbA6 GLN 204 HG2 -0.06 0.20 -0.63 -0.04 2.40 1.87 2jpbA6 ILE 205 H -0.22 1.01 -0.14 -0.55 8.25 8.35 2jpbA6 ILE 205 HA -0.16 0.06 0.37 -0.75 4.18 3.69 2jpbA6 ILE 205 HB -0.31 0.01 0.02 -0.04 1.89 1.57 2jpbA6 ILE 205 HG13 -1.68 -0.03 -0.17 -0.04 1.21 -0.71 2jpbA6 ILE 205 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 2jpbA6 ILE 205 HD13 -0.23 0.01 -0.14 -0.04 0.88 0.47 2jpbA6 ILE 205 HG12 -0.58 -0.01 -0.10 -0.04 1.49 0.75 2jpbA6 SER 206 H -0.08 0.45 -0.10 -0.55 8.46 8.19 2jpbA6 SER 206 HA -0.04 0.01 0.34 -0.75 4.49 4.05 2jpbA6 SER 206 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 2jpbA6 SER 206 HB2 -0.01 0.18 0.23 -0.04 3.95 4.30 2jpbA6 ARG 207 H -0.03 0.63 -0.23 -0.55 8.46 8.28 2jpbA6 ARG 207 HA -0.00 0.03 0.31 -0.75 4.34 3.92 2jpbA6 ARG 207 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 2jpbA6 ARG 207 HG3 -0.01 -0.12 -0.07 -0.04 1.67 1.43 2jpbA6 ARG 207 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2jpbA6 ARG 207 HB2 -0.02 0.05 0.05 -0.04 1.90 1.94 2jpbA6 ARG 207 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 2jpbA6 ARG 207 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2jpbA6 LEU 208 H -0.04 0.37 -0.58 -0.55 8.37 7.58 2jpbA6 LEU 208 HA 0.00 0.02 0.62 -0.75 4.35 4.24 2jpbA6 LEU 208 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.49 2jpbA6 LEU 208 HG -0.02 0.05 0.03 -0.04 1.64 1.66 2jpbA6 LEU 208 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2jpbA6 LEU 208 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2jpbA6 LEU 208 HB2 -0.06 0.12 0.32 -0.04 1.64 1.98 2jpbA6 ARG 209 H -0.06 0.85 0.15 -0.55 8.46 8.85 2jpbA6 ARG 209 HA -0.10 -0.07 0.30 -0.75 4.34 3.72 2jpbA6 ARG 209 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.68 2jpbA6 ARG 209 HG3 -0.09 0.10 -0.32 -0.04 1.67 1.32 2jpbA6 ARG 209 HD3 -0.10 -0.07 -0.09 -0.04 3.22 2.91 2jpbA6 ARG 209 HB2 -0.06 0.11 0.12 -0.04 1.90 2.03 2jpbA6 ARG 209 HG2 -0.13 -0.06 -0.03 -0.04 1.67 1.41 2jpbA6 ARG 209 HD2 -0.14 0.05 -0.01 -0.04 3.22 3.07 2jpbA6 ARG 210 H -0.02 0.49 -0.34 -0.55 8.46 8.04 2jpbA6 ARG 210 HA 0.00 0.29 0.36 -0.75 4.34 4.23 2jpbA6 ARG 210 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 2jpbA6 ARG 210 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 2jpbA6 ARG 210 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 2jpbA6 ARG 210 HB2 0.00 -0.03 0.00 -0.04 1.90 1.84 2jpbA6 ARG 210 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.50 2jpbA6 ARG 210 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.06 2jpbA6 MET 211 H 0.02 0.17 -0.42 -0.55 8.47 7.70 2jpbA6 MET 211 HA 0.07 0.03 0.40 -0.75 4.52 4.26 2jpbA6 MET 211 HB3 0.08 -0.08 0.03 -0.04 2.03 2.02 2jpbA6 MET 211 HG3 0.04 -0.08 0.04 -0.04 2.56 2.52 2jpbA6 MET 211 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 2jpbA6 MET 211 HB2 0.03 0.16 0.42 -0.04 2.15 2.72 2jpbA6 MET 211 HG2 0.05 -0.02 0.03 -0.04 2.63 2.65 2jpbA6 VAL 212 H 0.02 0.78 0.05 -0.55 8.24 8.54 2jpbA6 VAL 212 HA 0.13 0.07 0.43 -0.75 4.13 4.01 2jpbA6 VAL 212 HB -0.33 -0.07 -0.03 -0.04 2.12 1.64 2jpbA6 VAL 212 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2jpbA6 VAL 212 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.62 2jpbA6 GLU 213 H -0.01 0.56 -0.34 -0.55 8.60 8.26 2jpbA6 GLU 213 HA 0.05 0.11 0.91 -0.75 4.29 4.61 2jpbA6 GLU 213 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 2jpbA6 GLU 213 HG3 -0.08 -0.33 0.03 -0.04 2.34 1.91 2jpbA6 GLU 213 HB2 -0.05 0.13 0.25 -0.04 2.09 2.38 2jpbA6 GLU 213 HG2 -0.16 -0.02 -0.49 -0.04 2.34 1.63 2jpbA6 GLU 214 H 0.10 0.16 -0.12 -0.55 8.60 8.19 2jpbA6 GLU 214 HA 0.04 0.18 0.60 -0.75 4.29 4.36 2jpbA6 GLU 214 HB3 0.07 0.18 0.11 -0.04 1.99 2.30 2jpbA6 GLU 214 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 2jpbA6 GLU 214 HB2 0.04 -0.08 0.16 -0.04 2.09 2.17 2jpbA6 GLU 214 HG2 0.07 -0.06 0.01 -0.04 2.34 2.31 2jpbA6 ASP 215 H 0.02 0.61 -0.51 -0.55 8.40 7.98 2jpbA6 ASP 215 HA 0.03 0.27 0.95 -0.75 4.63 5.13 2jpbA6 ASP 215 HB3 0.04 -0.17 -0.01 -0.04 2.70 2.51 2jpbA6 ASP 215 HB2 0.03 -0.02 -0.10 -0.04 2.71 2.58 2jpbA6 PRO 216 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2jpbA6 PRO 216 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 2jpbA6 PRO 216 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 2jpbA6 PRO 216 HD3 0.03 0.35 0.05 -0.04 3.65 4.04 2jpbA6 PRO 216 HB2 0.02 0.01 0.21 -0.04 2.28 2.49 2jpbA6 PRO 216 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 2jpbA6 PRO 216 HD2 0.03 0.08 0.11 -0.04 3.68 3.86 2jpbA6 ALA 217 H 0.04 0.58 -0.33 -0.55 8.40 8.14 2jpbA6 ALA 217 HA 0.06 0.10 0.62 -0.75 4.34 4.36 2jpbA6 ALA 217 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 2jpbA6 HIS 218 H 0.08 0.20 0.08 -0.55 8.41 8.22 2jpbA6 HIS 218 HA 0.00 0.05 0.47 -0.75 4.63 4.40 2jpbA6 HIS 218 HB3 -0.00 0.00 -0.01 -0.04 3.20 3.15 2jpbA6 HIS 218 HD2 0.02 0.07 0.15 -0.04 6.97 7.16 2jpbA6 HIS 218 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 2jpbA6 HIS 218 HB2 0.01 0.12 -0.28 -0.04 3.26 3.08 2jpbA6 PRO 219 HA -0.02 0.12 0.53 -0.51 4.44 4.56 2jpbA6 PRO 219 HB3 -0.11 0.13 0.16 -0.04 2.02 2.16 2jpbA6 PRO 219 HG3 -0.21 -0.01 0.08 -0.04 2.03 1.85 2jpbA6 PRO 219 HD3 -0.36 0.12 0.18 -0.04 3.65 3.55 2jpbA6 PRO 219 HB2 -0.14 -0.22 0.19 -0.04 2.28 2.07 2jpbA6 PRO 219 HG2 -0.27 0.20 0.09 -0.04 2.03 2.01 2jpbA6 PRO 219 HD2 -1.13 0.13 0.19 -0.04 3.68 2.83 2jpbA6 ARG 220 H -0.04 -0.09 0.17 -0.55 8.46 7.95 2jpbA6 ARG 220 HA -0.04 0.24 0.73 -0.75 4.34 4.52 2jpbA6 ARG 220 HB3 -0.19 0.02 -0.05 -0.04 1.80 1.53 2jpbA6 ARG 220 HG3 0.04 0.05 -0.26 -0.04 1.67 1.45 2jpbA6 ARG 220 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 2jpbA6 ARG 220 HB2 0.11 -0.09 0.01 -0.04 1.90 1.89 2jpbA6 ARG 220 HG2 -0.00 0.12 0.11 -0.04 1.67 1.85 2jpbA6 ARG 220 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2jpbA6 TYR 221 H 0.10 0.04 0.12 -0.55 8.29 8.00 2jpbA6 TYR 221 HA -0.28 0.48 0.47 -0.75 4.56 4.47 2jpbA6 TYR 221 HB3 -0.50 0.03 0.05 -0.04 2.98 2.51 2jpbA6 TYR 221 HD2 -0.33 -0.00 0.00 -0.04 7.15 6.78 2jpbA6 TYR 221 HE2 -0.13 0.06 0.04 -0.04 6.85 6.78 2jpbA6 TYR 221 HB2 -0.52 -0.01 0.01 -0.04 3.06 2.50 2jpbA6 ILE 222 H -0.23 0.13 -0.75 -0.55 8.25 6.86 2jpbA6 ILE 222 HA -0.45 0.24 0.77 -0.75 4.18 3.99 2jpbA6 ILE 222 HB -0.23 -0.05 0.04 -0.04 1.89 1.60 2jpbA6 ILE 222 HG13 -0.27 -0.03 -0.17 -0.04 1.21 0.70 2jpbA6 ILE 222 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.60 2jpbA6 ILE 222 HD13 -0.91 0.02 -0.04 -0.04 0.88 -0.10 2jpbA6 ILE 222 HG12 -0.45 -0.23 -0.80 -0.04 1.49 -0.04 2jpbA6 GLN 223 H -0.14 0.71 0.13 -0.55 8.47 8.63 2jpbA6 GLN 223 HA -0.06 0.22 0.99 -0.75 4.36 4.76 2jpbA6 GLN 223 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2jpbA6 GLN 223 HG3 -0.04 0.04 -0.07 -0.04 2.39 2.27 2jpbA6 GLN 223 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 2jpbA6 GLN 223 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 2jpbA6 GLN 223 HB2 -0.06 -0.01 -0.00 -0.04 2.15 2.03 2jpbA6 GLN 223 HG2 -0.03 0.10 -0.17 -0.04 2.40 2.25 2jpbA6 THR 224 H -0.08 0.23 0.01 -0.55 8.28 7.89 2jpbA6 THR 224 HA -0.20 0.09 0.80 -0.75 4.39 4.33 2jpbA6 THR 224 HB -0.15 0.02 0.14 -0.04 4.32 4.29 2jpbA6 THR 224 HG23 -0.63 0.03 -0.04 -0.04 1.22 0.54 2jpbA6 VAL 225 H -0.34 0.38 0.11 -0.55 8.24 7.84 2jpbA6 VAL 225 HA 0.02 0.17 0.92 -0.75 4.13 4.49 2jpbA6 VAL 225 HB 0.01 -0.05 -0.03 -0.04 2.12 2.02 2jpbA6 VAL 225 HG13 -0.01 0.07 -0.32 -0.04 0.97 0.67 2jpbA6 VAL 225 HG23 -0.08 -0.04 -0.05 -0.04 0.95 0.74 2jpbA6 TRP 226 H 0.43 0.21 0.11 -0.55 7.97 8.18 2jpbA6 TRP 226 HA -0.15 0.11 0.39 -0.75 4.62 4.22 2jpbA6 TRP 226 HB3 -0.05 0.06 -0.03 -0.04 3.23 3.16 2jpbA6 TRP 226 HD1 -0.04 0.00 0.01 -0.04 7.22 7.15 2jpbA6 TRP 226 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 2jpbA6 TRP 226 HE3 -0.05 -0.05 0.06 -0.04 7.59 7.51 2jpbA6 TRP 226 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2jpbA6 TRP 226 HZ3 -0.01 0.08 0.01 -0.04 7.13 7.16 2jpbA6 TRP 226 HH2 0.01 0.03 -0.00 -0.04 7.19 7.18 2jpbA6 TRP 226 HB2 -0.05 -0.01 0.14 -0.04 3.23 3.27 2jpbA6 GLY 227 H 0.16 0.06 -0.07 -0.55 8.43 8.04 2jpbA6 GLY 227 HA2 0.06 0.06 0.29 -0.51 4.01 3.91 2jpbA6 GLY 227 HA3 0.05 0.02 0.23 -0.51 4.01 3.80 2jpbA6 LEU 228 H -0.04 0.01 -1.17 -0.55 8.37 6.62 2jpbA6 LEU 228 HA -0.02 0.18 0.84 -0.75 4.35 4.59 2jpbA6 LEU 228 HB3 -0.05 -0.05 -0.15 -0.04 1.64 1.35 2jpbA6 LEU 228 HG -0.01 0.03 -0.13 -0.04 1.64 1.50 2jpbA6 LEU 228 HD13 -0.01 0.03 -0.22 -0.04 0.93 0.68 2jpbA6 LEU 228 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 2jpbA6 LEU 228 HB2 -0.03 -0.08 -0.14 -0.04 1.64 1.34 2jpbA6 GLY 229 H -0.19 0.04 -0.00 -0.55 8.43 7.73 2jpbA6 GLY 229 HA2 -0.50 -0.07 0.49 -0.51 4.01 3.42 2jpbA6 GLY 229 HA3 -0.18 0.07 0.64 -0.51 4.01 4.03 2jpbA6 TYR 230 H -0.01 0.71 0.21 -0.55 8.29 8.66 2jpbA6 TYR 230 HA -0.12 0.05 0.82 -0.75 4.56 4.56 2jpbA6 TYR 230 HB3 -0.08 0.04 -0.08 -0.04 2.98 2.82 2jpbA6 TYR 230 HD2 -0.14 0.03 -0.14 -0.04 7.15 6.86 2jpbA6 TYR 230 HE2 -0.21 -0.06 -0.02 -0.04 6.85 6.52 2jpbA6 TYR 230 HB2 -0.06 0.04 0.01 -0.04 3.06 3.01 2jpbA6 VAL 231 H -0.00 0.52 0.23 -0.55 8.24 8.44 2jpbA6 VAL 231 HA 0.09 0.35 0.97 -0.75 4.13 4.78 2jpbA6 VAL 231 HB 0.02 -0.10 -0.07 -0.04 2.12 1.93 2jpbA6 VAL 231 HG13 -0.02 -0.05 0.05 -0.04 0.97 0.91 2jpbA6 VAL 231 HG23 0.04 0.08 -0.27 -0.04 0.95 0.77 2jpbA6 PHE 232 H 0.17 0.40 0.07 -0.55 8.34 8.43 2jpbA6 PHE 232 HA -0.03 0.12 0.88 -0.75 4.62 4.84 2jpbA6 PHE 232 HB3 -0.01 0.04 0.10 -0.04 3.06 3.14 2jpbA6 PHE 232 HD2 -0.03 -0.07 -0.28 -0.04 7.28 6.85 2jpbA6 PHE 232 HE2 -0.11 -0.12 -0.09 -0.04 7.38 7.02 2jpbA6 PHE 232 HZ -0.10 -0.08 -0.10 -0.04 7.32 6.99 2jpbA6 PHE 232 HB2 -0.01 0.05 -0.19 -0.04 3.15 2.96 2jpbA6 VAL 233 H -0.09 0.15 -0.18 -0.55 8.24 7.56 2jpbA6 VAL 233 HA 0.03 0.19 0.94 -0.75 4.13 4.54 2jpbA6 VAL 233 HB -0.08 -0.02 0.09 -0.04 2.12 2.07 2jpbA6 VAL 233 HG13 -0.07 0.04 -0.06 -0.04 0.97 0.84 2jpbA6 VAL 233 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 2jpbA6 PRO 234 HA -0.59 0.05 0.43 -0.51 4.44 3.81 2jpbA6 PRO 234 HB3 0.28 0.02 0.01 -0.04 2.02 2.30 2jpbA6 PRO 234 HG3 0.10 0.09 -0.03 -0.04 2.03 2.16 2jpbA6 PRO 234 HD3 0.17 0.44 0.04 -0.04 3.65 4.25 2jpbA6 PRO 234 HB2 0.09 0.01 -0.04 -0.04 2.28 2.30 2jpbA6 PRO 234 HG2 0.04 0.01 -0.09 -0.04 2.03 1.95 2jpbA6 PRO 234 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 2jpbA6 ASP 235 H -0.40 0.08 0.07 -0.55 8.40 7.60 2jpbA6 ASP 235 HA -0.23 0.19 0.60 -0.75 4.63 4.44 2jpbA6 ASP 235 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 2jpbA6 ASP 235 HB2 -0.02 -0.10 0.22 -0.04 2.71 2.77 2jpbA6 GLY 236 H -0.08 0.43 0.09 -0.55 8.43 8.32 2jpbA6 GLY 236 HA2 -0.01 0.12 0.52 -0.51 4.01 4.14 2jpbA6 GLY 236 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.65 2jpbA6 SER 237 H -0.01 0.02 -0.02 -0.55 8.46 7.91 2jpbA6 SER 237 HA -0.02 0.19 0.66 -0.75 4.49 4.58 2jpbA6 SER 237 HB3 -0.01 0.12 -0.08 -0.04 3.93 3.91 2jpbA6 SER 237 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2jpbA6 LYS 238 H -0.00 0.03 0.12 -0.55 8.42 8.02 2jpbA6 LYS 238 HA -0.01 0.28 0.96 -0.75 4.32 4.79 2jpbA6 LYS 238 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 2jpbA6 LYS 238 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2jpbA6 LYS 238 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2jpbA6 LYS 238 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 2jpbA6 LYS 238 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 2jpbA6 LYS 238 HG2 -0.01 0.14 0.05 -0.04 1.46 1.60 2jpbA6 LYS 238 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2jpbA6 LYS 238 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2jpbA6 ALA 239 H 0.00 0.14 0.09 -0.55 8.40 8.09 2jpbA6 ALA 239 HA 0.00 0.35 0.78 -0.75 4.34 4.71 2jpbA6 ALA 239 HB3 0.00 0.03 0.04 -0.04 1.41 1.44