============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 11 0.900 -14.453 17.127 -3.087 -99.200 -91.000 HIS 25 0.900 -19.825 1.870 1.497 -99.200 -91.000 PHE 26 1.000 -13.142 6.853 7.453 -99.200 -91.000 TYR 32 0.840 -7.258 -4.290 9.188 -99.200 -91.000 HIS 34 0.900 2.490 -3.988 3.671 -99.200 -91.000 PHE 46 1.000 -3.174 -6.124 9.325 -99.200 -91.000 TYR 48 0.840 -4.340 -12.780 -0.775 -99.200 -91.000 TYR 49 0.840 1.636 -9.263 3.711 -99.200 -91.000 TRP 67 1.040 2.076 -2.412 -0.457 -99.200 -91.000 TRP6 67 1.020 3.673 -0.805 -1.225 -99.200 -91.000 PHE 79 1.000 20.694 -2.288 -1.452 -99.200 -91.000 HIS 81 0.900 16.079 -13.499 0.908 -99.200 -91.000 PHE 84 1.000 7.803 -4.543 -2.530 -99.200 -91.000 TRP 108 1.040 14.554 -1.197 -6.997 -99.200 -91.000 TRP6 108 1.020 12.941 -2.739 -6.123 -99.200 -91.000 TYR 109 0.840 18.896 1.162 -0.859 -99.200 -91.000 TYR 111 0.840 7.711 0.244 -3.144 -99.200 -91.000 HIS 114 0.900 15.679 3.084 1.632 -99.200 -91.000 PHE 129 1.000 -5.759 3.259 9.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm1A16 GLY 156 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2jm1A16 GLY 156 HA3 0.01 -0.07 0.17 -0.51 4.01 3.60 2jm1A16 ALA 157 H 0.01 0.07 0.01 -0.55 8.40 7.95 2jm1A16 ALA 157 HA 0.01 0.25 0.84 -0.75 4.34 4.68 2jm1A16 ALA 157 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2jm1A16 MET 158 H 0.01 0.23 -0.08 -0.55 8.47 8.08 2jm1A16 MET 158 HA 0.02 0.17 0.73 -0.75 4.52 4.68 2jm1A16 MET 158 HB2 0.01 -0.03 -0.11 -0.04 2.15 1.98 2jm1A16 MET 158 HB3 0.01 -0.07 -0.05 -0.04 2.03 1.89 2jm1A16 MET 158 HG2 0.02 -0.03 0.06 -0.04 2.63 2.63 2jm1A16 MET 158 HG3 0.01 0.18 -0.29 -0.04 2.56 2.42 2jm1A16 MET 158 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2jm1A16 LYS 159 H 0.02 0.01 0.05 -0.55 8.42 7.94 2jm1A16 LYS 159 HA 0.01 0.25 0.86 -0.75 4.32 4.70 2jm1A16 LYS 159 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 2jm1A16 LYS 159 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 2jm1A16 LYS 159 HG2 0.02 0.07 0.04 -0.04 1.46 1.54 2jm1A16 LYS 159 HG3 0.02 0.03 -0.31 -0.04 1.46 1.16 2jm1A16 LYS 159 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2jm1A16 LYS 159 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2jm1A16 LYS 159 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2jm1A16 LYS 159 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2jm1A16 ARG 160 H 0.01 -0.00 0.17 -0.55 8.46 8.09 2jm1A16 ARG 160 HA 0.00 0.26 0.93 -0.75 4.34 4.78 2jm1A16 ARG 160 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 2jm1A16 ARG 160 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 2jm1A16 ARG 160 HG2 0.00 0.03 0.02 -0.04 1.67 1.69 2jm1A16 ARG 160 HG3 0.01 0.01 -0.23 -0.04 1.67 1.43 2jm1A16 ARG 160 HD2 -0.01 0.09 0.00 -0.04 3.22 3.26 2jm1A16 ARG 160 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2jm1A16 GLY 161 H 0.00 0.12 0.15 -0.55 8.43 8.16 2jm1A16 GLY 161 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2jm1A16 GLY 161 HA3 -0.00 0.18 0.82 -0.51 4.01 4.49 2jm1A16 GLU 162 H -0.01 0.20 0.02 -0.55 8.60 8.26 2jm1A16 GLU 162 HA -0.01 0.21 0.86 -0.75 4.29 4.59 2jm1A16 GLU 162 HB2 -0.01 -0.01 -0.08 -0.04 2.09 1.95 2jm1A16 GLU 162 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 2jm1A16 GLU 162 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 2jm1A16 GLU 162 HG3 -0.02 0.01 0.16 -0.04 2.34 2.45 2jm1A16 ASP 163 H -0.02 0.15 -0.12 -0.55 8.40 7.87 2jm1A16 ASP 163 HA -0.03 0.20 0.79 -0.75 4.63 4.84 2jm1A16 ASP 163 HB2 -0.02 -0.07 -0.24 -0.04 2.71 2.33 2jm1A16 ASP 163 HB3 -0.03 0.01 -0.09 -0.04 2.70 2.55 2jm1A16 GLY 164 H -0.05 0.17 0.07 -0.55 8.43 8.07 2jm1A16 GLY 164 HA2 -0.12 -0.00 0.31 -0.51 4.01 3.69 2jm1A16 GLY 164 HA3 -0.07 0.17 0.70 -0.51 4.01 4.30 2jm1A16 LEU 165 H -0.28 0.15 0.00 -0.55 8.37 7.70 2jm1A16 LEU 165 HA -0.06 0.23 0.81 -0.75 4.35 4.57 2jm1A16 LEU 165 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 2jm1A16 LEU 165 HB3 -0.07 0.01 -0.11 -0.04 1.64 1.43 2jm1A16 LEU 165 HG -0.23 0.01 0.08 -0.04 1.64 1.46 2jm1A16 LEU 165 HD13 -0.05 0.01 0.05 -0.04 0.93 0.90 2jm1A16 LEU 165 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 2jm1A16 HIS 166 H 0.00 0.13 -0.14 -0.55 8.41 7.87 2jm1A16 HIS 166 HA -0.02 0.22 0.83 -0.75 4.63 4.91 2jm1A16 HIS 166 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 2jm1A16 HIS 166 HB3 -0.03 0.02 0.06 -0.04 3.20 3.21 2jm1A16 HIS 166 HD2 -0.02 0.11 0.05 -0.04 6.97 7.07 2jm1A16 HIS 166 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2jm1A16 GLY 167 H 0.03 0.12 0.09 -0.55 8.43 8.12 2jm1A16 GLY 167 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 2jm1A16 GLY 167 HA3 -0.05 0.02 0.35 -0.51 4.01 3.82 2jm1A16 ILE 168 H -0.03 0.21 0.28 -0.55 8.25 8.16 2jm1A16 ILE 168 HA -0.07 0.15 0.84 -0.75 4.18 4.34 2jm1A16 ILE 168 HB -0.03 0.01 -0.01 -0.04 1.89 1.82 2jm1A16 ILE 168 HG12 -0.00 -0.02 -0.19 -0.04 1.49 1.24 2jm1A16 ILE 168 HG13 0.01 -0.02 -0.96 -0.04 1.21 0.20 2jm1A16 ILE 168 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2jm1A16 ILE 168 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2jm1A16 VAL 169 H -0.08 0.14 0.10 -0.55 8.24 7.86 2jm1A16 VAL 169 HA -0.08 0.16 0.74 -0.75 4.13 4.20 2jm1A16 VAL 169 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2jm1A16 VAL 169 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 2jm1A16 VAL 169 HG23 -0.26 0.01 -0.10 -0.04 0.95 0.57 2jm1A16 SER 170 H -0.04 0.27 0.14 -0.55 8.46 8.28 2jm1A16 SER 170 HA -0.03 0.12 0.75 -0.75 4.49 4.58 2jm1A16 SER 170 HB2 -0.04 0.01 -0.22 -0.04 3.95 3.66 2jm1A16 SER 170 HB3 -0.04 0.02 -0.37 -0.04 3.93 3.50 2jm1A16 CYS 171 H -0.03 0.64 0.16 -0.55 8.50 8.72 2jm1A16 CYS 171 HA 0.00 0.21 0.69 -0.75 4.58 4.73 2jm1A16 CYS 171 HB2 0.02 0.08 -0.02 -0.04 2.97 3.01 2jm1A16 CYS 171 HB3 -0.02 -0.07 0.13 -0.04 2.97 2.97 2jm1A16 THR 172 H -0.08 0.27 0.24 -0.55 8.28 8.16 2jm1A16 THR 172 HA -0.23 0.23 0.57 -0.75 4.39 4.21 2jm1A16 THR 172 HB -0.19 0.08 0.10 -0.04 4.32 4.27 2jm1A16 THR 172 HG23 -0.64 0.02 0.01 -0.04 1.22 0.56 2jm1A16 ALA 173 H -0.30 0.03 0.03 -0.55 8.40 7.62 2jm1A16 ALA 173 HA -0.43 0.07 0.35 -0.75 4.34 3.57 2jm1A16 ALA 173 HB3 0.01 -0.03 -0.14 -0.04 1.41 1.20 2jm1A16 CYS 174 H -0.09 -0.14 -0.41 -0.55 8.50 7.32 2jm1A16 CYS 174 HA -0.04 0.19 0.61 -0.75 4.58 4.59 2jm1A16 CYS 174 HB2 -0.02 -0.11 0.01 -0.04 2.97 2.80 2jm1A16 CYS 174 HB3 -0.02 0.09 -0.08 -0.04 2.97 2.92 2jm1A16 GLY 175 H -0.09 0.09 -0.20 -0.55 8.43 7.68 2jm1A16 GLY 175 HA2 -0.09 0.10 0.33 -0.51 4.01 3.84 2jm1A16 GLY 175 HA3 -0.07 0.13 0.57 -0.51 4.01 4.12 2jm1A16 GLN 176 H -0.05 0.03 0.11 -0.55 8.47 8.02 2jm1A16 GLN 176 HA -0.04 0.15 0.61 -0.75 4.36 4.33 2jm1A16 GLN 176 HB2 -0.03 -0.12 -0.31 -0.04 2.15 1.65 2jm1A16 GLN 176 HB3 -0.03 0.08 -0.06 -0.04 2.02 1.98 2jm1A16 GLN 176 HG2 -0.03 -0.01 0.15 -0.04 2.40 2.47 2jm1A16 GLN 176 HG3 -0.03 0.20 -0.30 -0.04 2.39 2.21 2jm1A16 GLN 176 HE21 -0.03 0.05 -0.10 -0.04 6.97 6.85 2jm1A16 GLN 176 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.55 2jm1A16 GLN 177 H -0.03 0.14 0.13 -0.55 8.47 8.16 2jm1A16 GLN 177 HA -0.03 0.21 0.64 -0.75 4.36 4.43 2jm1A16 GLN 177 HB2 -0.04 -0.03 0.15 -0.04 2.15 2.20 2jm1A16 GLN 177 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 2jm1A16 GLN 177 HG2 -0.02 0.09 0.25 -0.04 2.40 2.67 2jm1A16 GLN 177 HG3 -0.03 -0.06 0.06 -0.04 2.39 2.32 2jm1A16 GLN 177 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2jm1A16 GLN 177 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.64 2jm1A16 VAL 178 H -0.01 0.32 0.15 -0.55 8.24 8.15 2jm1A16 VAL 178 HA 0.01 0.03 0.55 -0.75 4.13 3.96 2jm1A16 VAL 178 HB 0.04 0.12 0.00 -0.04 2.12 2.24 2jm1A16 VAL 178 HG13 0.07 0.00 0.04 -0.04 0.97 1.03 2jm1A16 VAL 178 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.74 2jm1A16 ASN 179 H 0.03 -0.01 0.12 -0.55 8.53 8.12 2jm1A16 ASN 179 HA -0.07 0.03 0.36 -0.75 4.76 4.32 2jm1A16 ASN 179 HB2 0.03 -0.05 0.17 -0.04 2.88 2.99 2jm1A16 ASN 179 HB3 0.06 -0.02 0.21 -0.04 2.79 3.00 2jm1A16 ASN 179 HD21 0.07 -0.03 0.01 -0.04 7.03 7.04 2jm1A16 ASN 179 HD22 0.09 0.03 -0.02 -0.04 7.74 7.80 2jm1A16 HIS 180 H -0.22 0.14 0.31 -0.55 8.41 8.09 2jm1A16 HIS 180 HA 0.06 0.01 0.36 -0.75 4.63 4.30 2jm1A16 HIS 180 HB2 0.03 0.11 -0.50 -0.04 3.26 2.87 2jm1A16 HIS 180 HB3 0.04 -0.04 0.06 -0.04 3.20 3.22 2jm1A16 HIS 180 HD2 0.04 0.00 0.07 -0.04 6.97 7.03 2jm1A16 HIS 180 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2jm1A16 PHE 181 H 0.28 0.15 0.09 -0.55 8.34 8.31 2jm1A16 PHE 181 HA -0.00 0.12 0.86 -0.75 4.62 4.84 2jm1A16 PHE 181 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.08 2jm1A16 PHE 181 HB3 0.02 0.01 0.19 -0.04 3.06 3.24 2jm1A16 PHE 181 HD2 -0.04 -0.03 0.00 -0.04 7.28 7.17 2jm1A16 PHE 181 HE2 -0.08 0.03 -0.10 -0.04 7.38 7.19 2jm1A16 PHE 181 HZ -0.03 -0.03 -0.54 -0.04 7.32 6.68 2jm1A16 GLN 182 H -0.10 0.14 0.10 -0.55 8.47 8.06 2jm1A16 GLN 182 HA -0.24 0.23 0.85 -0.75 4.36 4.45 2jm1A16 GLN 182 HB2 -0.04 0.10 -0.06 -0.04 2.15 2.11 2jm1A16 GLN 182 HB3 -0.07 -0.08 0.06 -0.04 2.02 1.89 2jm1A16 GLN 182 HG2 -0.07 -0.15 -0.10 -0.04 2.40 2.04 2jm1A16 GLN 182 HG3 -0.11 -0.03 0.12 -0.04 2.39 2.34 2jm1A16 GLN 182 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 2jm1A16 GLN 182 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2jm1A16 LYS 183 H -0.22 0.20 0.13 -0.55 8.42 7.98 2jm1A16 LYS 183 HA -0.26 0.09 0.35 -0.75 4.32 3.74 2jm1A16 LYS 183 HB2 -0.08 0.06 0.05 -0.04 1.87 1.85 2jm1A16 LYS 183 HB3 -0.13 0.05 0.11 -0.04 1.79 1.78 2jm1A16 LYS 183 HG2 -0.10 -0.24 0.07 -0.04 1.46 1.16 2jm1A16 LYS 183 HG3 -0.07 0.06 -0.13 -0.04 1.46 1.28 2jm1A16 LYS 183 HD2 -0.05 0.02 -0.00 -0.04 1.69 1.62 2jm1A16 LYS 183 HD3 -0.06 0.06 0.02 -0.04 1.68 1.66 2jm1A16 LYS 183 HE2 -0.09 0.01 0.07 -0.04 2.99 2.94 2jm1A16 LYS 183 HE3 -0.07 -0.06 0.04 -0.04 2.99 2.86 2jm1A16 ASP 184 H -0.11 -0.03 -0.48 -0.55 8.40 7.23 2jm1A16 ASP 184 HA -0.09 0.26 0.78 -0.75 4.63 4.83 2jm1A16 ASP 184 HB2 -0.05 -0.08 -0.02 -0.04 2.71 2.52 2jm1A16 ASP 184 HB3 -0.06 0.02 0.17 -0.04 2.70 2.79 2jm1A16 SER 185 H -0.11 0.37 -0.13 -0.55 8.46 8.05 2jm1A16 SER 185 HA 0.07 0.13 0.74 -0.75 4.49 4.68 2jm1A16 SER 185 HB2 -0.04 -0.07 0.26 -0.04 3.95 4.05 2jm1A16 SER 185 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 2jm1A16 ILE 186 H -0.05 0.08 0.12 -0.55 8.25 7.85 2jm1A16 ILE 186 HA 0.08 -0.11 0.43 -0.75 4.18 3.83 2jm1A16 ILE 186 HB -0.33 0.07 0.07 -0.04 1.89 1.66 2jm1A16 ILE 186 HG12 -0.24 -0.02 0.05 -0.04 1.49 1.23 2jm1A16 ILE 186 HG13 -0.72 0.04 -0.18 -0.04 1.21 0.31 2jm1A16 ILE 186 HG23 -0.03 -0.02 0.07 -0.04 0.93 0.91 2jm1A16 ILE 186 HD13 -1.02 0.01 -0.11 -0.04 0.88 -0.29 2jm1A16 TYR 187 H 0.24 0.30 0.11 -0.55 8.29 8.40 2jm1A16 TYR 187 HA 0.17 0.26 0.74 -0.75 4.56 4.97 2jm1A16 TYR 187 HB2 0.14 -0.16 -0.29 -0.04 3.06 2.71 2jm1A16 TYR 187 HB3 0.02 0.04 -0.08 -0.04 2.98 2.92 2jm1A16 TYR 187 HD2 -0.85 -0.08 -0.11 -0.04 7.15 6.07 2jm1A16 TYR 187 HE2 -0.23 -0.01 0.03 -0.04 6.85 6.60 2jm1A16 ARG 188 H 0.14 0.23 0.11 -0.55 8.46 8.38 2jm1A16 ARG 188 HA 0.33 0.18 0.98 -0.75 4.34 5.08 2jm1A16 ARG 188 HB2 0.07 0.00 0.04 -0.04 1.90 1.97 2jm1A16 ARG 188 HB3 0.12 0.06 -0.05 -0.04 1.80 1.89 2jm1A16 ARG 188 HG2 0.26 0.03 -0.22 -0.04 1.67 1.69 2jm1A16 ARG 188 HG3 -0.17 -0.06 -0.24 -0.04 1.67 1.17 2jm1A16 ARG 188 HD2 -0.78 0.02 -0.10 -0.04 3.22 2.32 2jm1A16 ARG 188 HD3 -0.20 0.02 -0.07 -0.04 3.22 2.93 2jm1A16 HIS 189 H 0.33 0.96 0.31 -0.55 8.41 9.47 2jm1A16 HIS 189 HA 0.13 0.10 0.42 -0.75 4.63 4.53 2jm1A16 HIS 189 HB2 0.15 0.08 0.01 -0.04 3.26 3.46 2jm1A16 HIS 189 HB3 -0.02 -0.26 0.02 -0.04 3.20 2.89 2jm1A16 HIS 189 HD2 0.10 -0.06 -0.06 -0.04 6.97 6.92 2jm1A16 HIS 189 HE1 -0.29 0.08 -0.12 -0.04 7.75 7.37 2jm1A16 PRO 190 HA 0.09 0.15 0.45 -0.51 4.44 4.62 2jm1A16 PRO 190 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2jm1A16 PRO 190 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 2jm1A16 PRO 190 HG2 -0.12 -0.00 0.08 -0.04 2.03 1.95 2jm1A16 PRO 190 HG3 -0.18 0.11 0.07 -0.04 2.03 1.99 2jm1A16 PRO 190 HD2 -1.13 0.02 0.19 -0.04 3.68 2.72 2jm1A16 PRO 190 HD3 -0.23 0.23 0.23 -0.04 3.65 3.85 2jm1A16 SER 191 H -0.01 0.11 -0.09 -0.55 8.46 7.92 2jm1A16 SER 191 HA 0.06 0.26 0.75 -0.75 4.49 4.80 2jm1A16 SER 191 HB2 0.14 -0.03 0.03 -0.04 3.95 4.05 2jm1A16 SER 191 HB3 0.07 0.03 0.15 -0.04 3.93 4.14 2jm1A16 LEU 192 H 0.17 0.08 -0.46 -0.55 8.37 7.61 2jm1A16 LEU 192 HA -0.08 0.31 0.66 -0.75 4.35 4.49 2jm1A16 LEU 192 HB2 -0.43 -0.11 -0.09 -0.04 1.64 0.96 2jm1A16 LEU 192 HB3 -0.54 -0.02 -0.01 -0.04 1.64 1.03 2jm1A16 LEU 192 HG -0.33 -0.05 -0.56 -0.04 1.64 0.66 2jm1A16 LEU 192 HD13 -2.64 -0.02 -0.03 -0.04 0.93 -1.80 2jm1A16 LEU 192 HD23 -0.22 0.07 -0.18 -0.04 0.89 0.51 2jm1A16 GLN 193 H 0.08 0.19 -0.06 -0.55 8.47 8.13 2jm1A16 GLN 193 HA 0.08 0.06 0.31 -0.75 4.36 4.06 2jm1A16 GLN 193 HB2 0.05 0.17 -0.25 -0.04 2.15 2.07 2jm1A16 GLN 193 HB3 0.05 -0.03 0.18 -0.04 2.02 2.19 2jm1A16 GLN 193 HG2 0.05 0.03 -0.01 -0.04 2.40 2.43 2jm1A16 GLN 193 HG3 0.04 0.01 -0.29 -0.04 2.39 2.11 2jm1A16 GLN 193 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 2jm1A16 GLN 193 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2jm1A16 VAL 194 H 0.17 0.01 -0.25 -0.55 8.24 7.62 2jm1A16 VAL 194 HA 0.17 0.24 0.82 -0.75 4.13 4.61 2jm1A16 VAL 194 HB 0.20 0.21 -0.28 -0.04 2.12 2.20 2jm1A16 VAL 194 HG13 0.29 -0.06 -0.19 -0.04 0.97 0.97 2jm1A16 VAL 194 HG23 0.33 0.05 -0.04 -0.04 0.95 1.24 2jm1A16 LEU 195 H 0.19 0.22 0.20 -0.55 8.37 8.44 2jm1A16 LEU 195 HA 0.29 0.24 0.92 -0.75 4.35 5.05 2jm1A16 LEU 195 HB2 0.18 -0.04 0.16 -0.04 1.64 1.91 2jm1A16 LEU 195 HB3 0.10 -0.00 0.17 -0.04 1.64 1.87 2jm1A16 LEU 195 HG 0.11 0.20 0.22 -0.04 1.64 2.13 2jm1A16 LEU 195 HD13 -0.27 -0.00 -0.01 -0.04 0.93 0.60 2jm1A16 LEU 195 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.68 2jm1A16 ILE 196 H 0.27 0.73 0.29 -0.55 8.25 8.99 2jm1A16 ILE 196 HA 0.16 0.01 0.83 -0.75 4.18 4.42 2jm1A16 ILE 196 HB 0.26 -0.14 0.15 -0.04 1.89 2.12 2jm1A16 ILE 196 HG12 0.39 0.07 -0.42 -0.04 1.49 1.49 2jm1A16 ILE 196 HG13 0.36 -0.00 -0.32 -0.04 1.21 1.20 2jm1A16 ILE 196 HG23 0.48 0.09 -0.30 -0.04 0.93 1.16 2jm1A16 ILE 196 HD13 0.34 0.02 -0.24 -0.04 0.88 0.95 2jm1A16 CYS 197 H 0.16 0.09 0.18 -0.55 8.50 8.38 2jm1A16 CYS 197 HA 0.14 0.27 0.92 -0.75 4.58 5.16 2jm1A16 CYS 197 HB2 0.08 0.02 0.12 -0.04 2.97 3.15 2jm1A16 CYS 197 HB3 0.06 0.07 -0.04 -0.04 2.97 3.03 2jm1A16 LYS 198 H 0.19 0.22 0.07 -0.55 8.42 8.34 2jm1A16 LYS 198 HA 0.13 0.15 0.35 -0.75 4.32 4.19 2jm1A16 LYS 198 HB2 0.28 0.24 0.16 -0.04 1.87 2.51 2jm1A16 LYS 198 HB3 0.14 -0.09 0.11 -0.04 1.79 1.90 2jm1A16 LYS 198 HG2 0.09 -0.05 -0.14 -0.04 1.46 1.31 2jm1A16 LYS 198 HG3 0.18 0.05 0.09 -0.04 1.46 1.73 2jm1A16 LYS 198 HD2 0.13 -0.06 0.03 -0.04 1.69 1.75 2jm1A16 LYS 198 HD3 0.13 0.00 0.00 -0.04 1.68 1.77 2jm1A16 LYS 198 HE2 0.32 0.01 0.08 -0.04 2.99 3.36 2jm1A16 LYS 198 HE3 0.32 0.14 0.24 -0.04 2.99 3.65 2jm1A16 ASN 199 H 0.09 0.04 -0.30 -0.55 8.53 7.81 2jm1A16 ASN 199 HA 0.07 0.12 0.39 -0.75 4.76 4.59 2jm1A16 ASN 199 HB2 0.05 -0.09 0.04 -0.04 2.88 2.85 2jm1A16 ASN 199 HB3 0.03 0.08 -0.03 -0.04 2.79 2.82 2jm1A16 ASN 199 HD21 0.05 -0.14 0.01 -0.04 7.03 6.91 2jm1A16 ASN 199 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 2jm1A16 CYS 200 H 0.13 0.31 -0.33 -0.55 8.50 8.07 2jm1A16 CYS 200 HA 0.23 0.15 0.49 -0.75 4.58 4.70 2jm1A16 CYS 200 HB2 0.18 0.01 0.24 -0.04 2.97 3.36 2jm1A16 CYS 200 HB3 0.19 0.09 -0.02 -0.04 2.97 3.19 2jm1A16 PHE 201 H 0.17 0.32 -0.02 -0.55 8.34 8.25 2jm1A16 PHE 201 HA -0.05 0.05 0.33 -0.75 4.62 4.20 2jm1A16 PHE 201 HB2 -0.31 -0.08 0.02 -0.04 3.15 2.75 2jm1A16 PHE 201 HB3 -0.91 0.10 0.01 -0.04 3.06 2.22 2jm1A16 PHE 201 HD2 -0.11 -0.03 -0.11 -0.04 7.28 6.99 2jm1A16 PHE 201 HE2 0.08 0.14 0.04 -0.04 7.38 7.60 2jm1A16 PHE 201 HZ 0.09 0.01 0.02 -0.04 7.32 7.40 2jm1A16 LYS 202 H 0.04 0.43 -0.31 -0.55 8.42 8.02 2jm1A16 LYS 202 HA 0.02 0.09 0.56 -0.75 4.32 4.24 2jm1A16 LYS 202 HB2 0.02 0.13 0.11 -0.04 1.87 2.09 2jm1A16 LYS 202 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 2jm1A16 LYS 202 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.46 2jm1A16 LYS 202 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 2jm1A16 LYS 202 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2jm1A16 LYS 202 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 2jm1A16 LYS 202 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 2jm1A16 LYS 202 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 2jm1A16 TYR 203 H 0.19 0.41 -0.18 -0.55 8.29 8.16 2jm1A16 TYR 203 HA 0.03 -0.01 0.45 -0.75 4.56 4.27 2jm1A16 TYR 203 HB2 0.05 -0.02 0.19 -0.04 3.06 3.24 2jm1A16 TYR 203 HB3 0.08 0.00 0.23 -0.04 2.98 3.25 2jm1A16 TYR 203 HD2 0.07 -0.04 -0.03 -0.04 7.15 7.12 2jm1A16 TYR 203 HE2 0.05 0.11 0.02 -0.04 6.85 6.99 2jm1A16 TYR 204 H 0.14 0.72 -0.19 -0.55 8.29 8.41 2jm1A16 TYR 204 HA -0.23 -0.02 0.30 -0.75 4.56 3.85 2jm1A16 TYR 204 HB2 -0.13 0.16 0.05 -0.04 3.06 3.10 2jm1A16 TYR 204 HB3 -0.32 0.04 -0.02 -0.04 2.98 2.64 2jm1A16 TYR 204 HD2 -0.20 0.02 -0.12 -0.04 7.15 6.81 2jm1A16 TYR 204 HE2 -0.08 -0.10 -0.11 -0.04 6.85 6.52 2jm1A16 MET 205 H -0.08 0.17 -0.40 -0.55 8.47 7.61 2jm1A16 MET 205 HA -0.19 0.13 0.70 -0.75 4.52 4.40 2jm1A16 MET 205 HB2 -0.17 -0.05 0.04 -0.04 2.15 1.93 2jm1A16 MET 205 HB3 -0.08 0.03 0.14 -0.04 2.03 2.08 2jm1A16 MET 205 HG2 -0.05 -0.05 -0.02 -0.04 2.63 2.46 2jm1A16 MET 205 HG3 -0.06 0.03 -0.21 -0.04 2.56 2.28 2jm1A16 MET 205 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 2jm1A16 SER 206 H -0.04 0.68 0.14 -0.55 8.46 8.69 2jm1A16 SER 206 HA -0.02 -0.04 0.40 -0.75 4.49 4.07 2jm1A16 SER 206 HB2 0.04 -0.04 0.13 -0.04 3.95 4.03 2jm1A16 SER 206 HB3 0.08 -0.04 0.08 -0.04 3.93 4.00 2jm1A16 ASP 207 H -0.20 0.42 -0.27 -0.55 8.40 7.80 2jm1A16 ASP 207 HA -0.07 0.06 0.82 -0.75 4.63 4.68 2jm1A16 ASP 207 HB2 -0.25 -0.10 0.06 -0.04 2.71 2.37 2jm1A16 ASP 207 HB3 -0.76 0.07 0.01 -0.04 2.70 1.98 2jm1A16 ASP 208 H -0.08 0.08 0.15 -0.55 8.40 8.00 2jm1A16 ASP 208 HA -0.16 0.24 0.83 -0.75 4.63 4.79 2jm1A16 ASP 208 HB2 -0.06 -0.06 0.01 -0.04 2.71 2.56 2jm1A16 ASP 208 HB3 -0.08 0.01 -0.02 -0.04 2.70 2.57 2jm1A16 ILE 209 H -0.11 0.21 0.07 -0.55 8.25 7.87 2jm1A16 ILE 209 HA -0.05 0.08 0.72 -0.75 4.18 4.17 2jm1A16 ILE 209 HB -0.08 0.09 0.06 -0.04 1.89 1.93 2jm1A16 ILE 209 HG12 -0.15 0.11 -0.11 -0.04 1.49 1.29 2jm1A16 ILE 209 HG13 -0.09 -0.03 -0.07 -0.04 1.21 0.97 2jm1A16 ILE 209 HG23 -0.03 -0.07 -0.20 -0.04 0.93 0.59 2jm1A16 ILE 209 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.62 2jm1A16 SER 210 H -0.02 0.15 0.13 -0.55 8.46 8.17 2jm1A16 SER 210 HA -0.02 0.09 0.34 -0.75 4.49 4.14 2jm1A16 SER 210 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2jm1A16 SER 210 HB3 -0.01 0.05 0.12 -0.04 3.93 4.05 2jm1A16 ARG 211 H -0.02 -0.08 -0.27 -0.55 8.46 7.54 2jm1A16 ARG 211 HA -0.01 0.06 0.39 -0.75 4.34 4.03 2jm1A16 ARG 211 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2jm1A16 ARG 211 HB3 -0.02 -0.14 0.14 -0.04 1.80 1.74 2jm1A16 ARG 211 HG2 -0.01 -0.09 0.12 -0.04 1.67 1.65 2jm1A16 ARG 211 HG3 -0.01 0.07 0.27 -0.04 1.67 1.96 2jm1A16 ARG 211 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2jm1A16 ARG 211 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2jm1A16 ASP 212 H -0.01 0.67 0.11 -0.55 8.40 8.62 2jm1A16 ASP 212 HA 0.01 -0.12 -0.10 -0.75 4.63 3.66 2jm1A16 ASP 212 HB2 -0.03 -0.19 -0.47 -0.04 2.71 1.98 2jm1A16 ASP 212 HB3 -0.03 0.29 0.09 -0.04 2.70 3.01 2jm1A16 SER 213 H -0.00 -0.02 -0.39 -0.55 8.46 7.50 2jm1A16 SER 213 HA -0.01 0.23 0.70 -0.75 4.49 4.66 2jm1A16 SER 213 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 2jm1A16 SER 213 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2jm1A16 ASP 214 H 0.00 -0.00 -0.02 -0.55 8.40 7.83 2jm1A16 ASP 214 HA 0.00 0.26 0.72 -0.75 4.63 4.86 2jm1A16 ASP 214 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 2jm1A16 ASP 214 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 2jm1A16 GLY 215 H 0.02 0.27 -0.70 -0.55 8.43 7.47 2jm1A16 GLY 215 HA2 0.05 0.07 0.19 -0.51 4.01 3.81 2jm1A16 GLY 215 HA3 0.03 0.13 0.38 -0.51 4.01 4.05 2jm1A16 MET 216 H 0.03 -0.10 -0.47 -0.55 8.47 7.38 2jm1A16 MET 216 HA 0.03 0.29 0.82 -0.75 4.52 4.90 2jm1A16 MET 216 HB2 0.01 -0.07 -0.06 -0.04 2.15 1.99 2jm1A16 MET 216 HB3 0.00 -0.06 0.06 -0.04 2.03 1.99 2jm1A16 MET 216 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 2jm1A16 MET 216 HG3 0.02 0.07 -0.02 -0.04 2.56 2.59 2jm1A16 MET 216 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 2jm1A16 ASP 217 H -0.05 0.34 -0.06 -0.55 8.40 8.08 2jm1A16 ASP 217 HA -0.02 -0.05 0.72 -0.75 4.63 4.52 2jm1A16 ASP 217 HB2 -0.00 0.06 0.02 -0.04 2.71 2.74 2jm1A16 ASP 217 HB3 -0.08 0.09 0.14 -0.04 2.70 2.81 2jm1A16 GLU 218 H -0.02 0.12 0.04 -0.55 8.60 8.19 2jm1A16 GLU 218 HA -0.03 0.24 0.72 -0.75 4.29 4.46 2jm1A16 GLU 218 HB2 -0.02 0.04 -0.12 -0.04 2.09 1.95 2jm1A16 GLU 218 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 2jm1A16 GLU 218 HG2 0.00 -0.06 0.08 -0.04 2.34 2.32 2jm1A16 GLU 218 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 2jm1A16 GLN 219 H -0.03 0.14 -0.37 -0.55 8.47 7.67 2jm1A16 GLN 219 HA 0.02 0.13 0.66 -0.75 4.36 4.42 2jm1A16 GLN 219 HB2 0.01 -0.02 -0.06 -0.04 2.15 2.04 2jm1A16 GLN 219 HB3 -0.01 -0.08 -0.14 -0.04 2.02 1.74 2jm1A16 GLN 219 HG2 -0.05 0.00 -0.11 -0.04 2.40 2.20 2jm1A16 GLN 219 HG3 -0.04 -0.03 -0.16 -0.04 2.39 2.12 2jm1A16 GLN 219 HE21 -0.04 -0.10 -0.16 -0.04 6.97 6.63 2jm1A16 GLN 219 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 2jm1A16 CYS 220 H 0.07 0.03 -0.10 -0.55 8.50 7.95 2jm1A16 CYS 220 HA 0.02 0.20 0.52 -0.75 4.58 4.57 2jm1A16 CYS 220 HB2 0.15 0.34 0.07 -0.04 2.97 3.49 2jm1A16 CYS 220 HB3 0.19 -0.29 0.13 -0.04 2.97 2.96 2jm1A16 ARG 221 H -0.52 0.08 0.17 -0.55 8.46 7.64 2jm1A16 ARG 221 HA 0.04 0.27 0.71 -0.75 4.34 4.60 2jm1A16 ARG 221 HB2 -1.95 -0.05 0.07 -0.04 1.90 -0.06 2jm1A16 ARG 221 HB3 -0.30 0.00 0.19 -0.04 1.80 1.64 2jm1A16 ARG 221 HG2 -0.21 0.08 -0.09 -0.04 1.67 1.41 2jm1A16 ARG 221 HG3 -0.26 -0.05 -0.00 -0.04 1.67 1.32 2jm1A16 ARG 221 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2jm1A16 ARG 221 HD3 0.12 -0.03 0.04 -0.04 3.22 3.30 2jm1A16 TRP 222 H 0.34 -0.06 -0.51 -0.55 7.97 7.18 2jm1A16 TRP 222 HA 0.08 0.18 0.56 -0.75 4.62 4.69 2jm1A16 TRP 222 HB2 0.28 -0.10 -0.35 -0.04 3.23 3.01 2jm1A16 TRP 222 HB3 0.08 -0.00 -0.00 -0.04 3.23 3.27 2jm1A16 TRP 222 HD1 -0.07 -0.03 -0.01 -0.04 7.22 7.07 2jm1A16 TRP 222 HE1 -0.18 0.00 -0.09 -0.04 10.20 9.89 2jm1A16 TRP 222 HE3 -0.31 -0.11 -0.11 -0.04 7.59 7.02 2jm1A16 TRP 222 HZ2 -0.19 0.01 -0.06 -0.04 7.44 7.16 2jm1A16 TRP 222 HZ3 -2.86 -0.01 -0.08 -0.04 7.13 4.14 2jm1A16 TRP 222 HH2 -0.53 0.04 -0.06 -0.04 7.19 6.60 2jm1A16 CYS 223 H 0.37 0.00 0.07 -0.55 8.50 8.40 2jm1A16 CYS 223 HA 0.28 0.21 0.70 -0.75 4.58 5.02 2jm1A16 CYS 223 HB2 0.15 0.10 0.01 -0.04 2.97 3.19 2jm1A16 CYS 223 HB3 0.13 -0.01 -0.03 -0.04 2.97 3.02 2jm1A16 ALA 224 H 0.31 -0.15 -0.17 -0.55 8.40 7.84 2jm1A16 ALA 224 HA 0.14 0.04 0.25 -0.75 4.34 4.01 2jm1A16 ALA 224 HB3 0.05 0.09 -0.12 -0.04 1.41 1.39 2jm1A16 GLU 225 H 0.17 -0.08 -0.14 -0.55 8.60 8.01 2jm1A16 GLU 225 HA 0.14 0.18 0.83 -0.75 4.29 4.69 2jm1A16 GLU 225 HB2 0.12 -0.13 0.05 -0.04 2.09 2.08 2jm1A16 GLU 225 HB3 0.09 0.08 0.02 -0.04 1.99 2.15 2jm1A16 GLU 225 HG2 0.32 0.31 -0.59 -0.04 2.34 2.34 2jm1A16 GLU 225 HG3 0.21 -0.08 -0.38 -0.04 2.34 2.05 2jm1A16 GLY 226 H 0.07 0.14 0.06 -0.55 8.43 8.15 2jm1A16 GLY 226 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 2jm1A16 GLY 226 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 2jm1A16 GLY 227 H 0.03 0.07 0.02 -0.55 8.43 8.00 2jm1A16 GLY 227 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 2jm1A16 GLY 227 HA3 0.03 0.23 0.82 -0.51 4.01 4.58 2jm1A16 ASN 228 H 0.01 0.09 0.12 -0.55 8.53 8.21 2jm1A16 ASN 228 HA 0.01 0.04 0.43 -0.75 4.76 4.48 2jm1A16 ASN 228 HB2 0.02 0.14 -0.25 -0.04 2.88 2.74 2jm1A16 ASN 228 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 2jm1A16 ASN 228 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 2jm1A16 ASN 228 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 2jm1A16 LEU 229 H 0.01 0.10 0.10 -0.55 8.37 8.04 2jm1A16 LEU 229 HA 0.07 0.15 1.04 -0.75 4.35 4.86 2jm1A16 LEU 229 HB2 0.03 -0.09 -0.10 -0.04 1.64 1.44 2jm1A16 LEU 229 HB3 0.06 -0.01 -0.19 -0.04 1.64 1.46 2jm1A16 LEU 229 HG 0.09 0.01 -0.43 -0.04 1.64 1.27 2jm1A16 LEU 229 HD13 0.04 0.03 -0.70 -0.04 0.93 0.27 2jm1A16 LEU 229 HD23 0.04 -0.00 -0.64 -0.04 0.89 0.25 2jm1A16 ILE 230 H 0.11 0.43 0.11 -0.55 8.25 8.36 2jm1A16 ILE 230 HA -0.09 0.20 0.88 -0.75 4.18 4.41 2jm1A16 ILE 230 HB -0.12 -0.18 0.11 -0.04 1.89 1.66 2jm1A16 ILE 230 HG12 -0.22 0.12 -0.17 -0.04 1.49 1.18 2jm1A16 ILE 230 HG13 -0.07 -0.11 -0.50 -0.04 1.21 0.49 2jm1A16 ILE 230 HG23 -1.00 0.07 -0.15 -0.04 0.93 -0.19 2jm1A16 ILE 230 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 2jm1A16 CYS 231 H 0.00 0.15 0.06 -0.55 8.50 8.16 2jm1A16 CYS 231 HA 0.09 0.13 0.58 -0.75 4.58 4.62 2jm1A16 CYS 231 HB2 0.00 -0.04 0.09 -0.04 2.97 2.98 2jm1A16 CYS 231 HB3 0.02 -0.00 0.05 -0.04 2.97 3.00 2jm1A16 CYS 232 H 0.12 0.61 0.44 -0.55 8.50 9.12 2jm1A16 CYS 232 HA 0.52 0.23 0.84 -0.75 4.58 5.41 2jm1A16 CYS 232 HB2 0.31 0.04 -0.07 -0.04 2.97 3.21 2jm1A16 CYS 232 HB3 0.09 -0.20 0.10 -0.04 2.97 2.92 2jm1A16 ASP 233 H -0.07 0.29 0.15 -0.55 8.40 8.22 2jm1A16 ASP 233 HA -0.16 0.20 0.83 -0.75 4.63 4.74 2jm1A16 ASP 233 HB2 -0.32 -0.26 0.15 -0.04 2.71 2.24 2jm1A16 ASP 233 HB3 -0.58 0.09 0.36 -0.04 2.70 2.53 2jm1A16 PHE 234 H -0.05 -0.09 -0.35 -0.55 8.34 7.30 2jm1A16 PHE 234 HA -0.13 0.25 0.73 -0.75 4.62 4.71 2jm1A16 PHE 234 HB2 -0.38 -0.17 0.04 -0.04 3.15 2.60 2jm1A16 PHE 234 HB3 -0.33 0.05 -0.01 -0.04 3.06 2.74 2jm1A16 PHE 234 HD2 -0.56 0.01 -0.04 -0.04 7.28 6.64 2jm1A16 PHE 234 HE2 -0.34 -0.01 -0.23 -0.04 7.38 6.76 2jm1A16 PHE 234 HZ -0.05 0.02 -0.05 -0.04 7.32 7.19 2jm1A16 CYS 235 H 0.05 0.01 0.06 -0.55 8.50 8.08 2jm1A16 CYS 235 HA 0.05 0.28 0.65 -0.75 4.58 4.80 2jm1A16 CYS 235 HB2 0.04 0.12 0.05 -0.04 2.97 3.14 2jm1A16 CYS 235 HB3 0.00 0.01 -0.04 -0.04 2.97 2.91 2jm1A16 HIS 236 H 0.09 -0.00 -0.46 -0.55 8.41 7.49 2jm1A16 HIS 236 HA 0.00 0.07 0.34 -0.75 4.63 4.28 2jm1A16 HIS 236 HB2 -0.00 0.02 -0.11 -0.04 3.26 3.12 2jm1A16 HIS 236 HB3 -0.00 0.19 -0.06 -0.04 3.20 3.28 2jm1A16 HIS 236 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 2jm1A16 HIS 236 HE1 -0.01 -0.11 -0.05 -0.04 7.75 7.53 2jm1A16 ASN 237 H -0.03 0.06 0.10 -0.55 8.53 8.12 2jm1A16 ASN 237 HA -0.14 0.19 0.57 -0.75 4.76 4.63 2jm1A16 ASN 237 HB2 0.01 -0.13 -0.35 -0.04 2.88 2.37 2jm1A16 ASN 237 HB3 -0.09 -0.10 0.03 -0.04 2.79 2.58 2jm1A16 ASN 237 HD21 0.04 0.07 -0.16 -0.04 7.03 6.94 2jm1A16 ASN 237 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 2jm1A16 ALA 238 H -0.12 0.28 0.13 -0.55 8.40 8.14 2jm1A16 ALA 238 HA 0.21 0.33 0.64 -0.75 4.34 4.77 2jm1A16 ALA 238 HB3 0.01 0.01 -0.27 -0.04 1.41 1.12 2jm1A16 PHE 239 H 0.42 0.40 0.17 -0.55 8.34 8.77 2jm1A16 PHE 239 HA 0.24 -0.07 0.94 -0.75 4.62 4.97 2jm1A16 PHE 239 HB2 0.47 0.11 0.10 -0.04 3.15 3.79 2jm1A16 PHE 239 HB3 0.38 0.03 0.14 -0.04 3.06 3.57 2jm1A16 PHE 239 HD2 0.51 0.02 -0.03 -0.04 7.28 7.74 2jm1A16 PHE 239 HE2 0.08 0.04 -0.11 -0.04 7.38 7.35 2jm1A16 PHE 239 HZ -0.04 0.12 0.01 -0.04 7.32 7.38 2jm1A16 CYS 240 H 0.42 0.04 0.21 -0.55 8.50 8.61 2jm1A16 CYS 240 HA 0.12 0.38 1.05 -0.75 4.58 5.37 2jm1A16 CYS 240 HB2 0.10 0.32 0.08 -0.04 2.97 3.43 2jm1A16 CYS 240 HB3 0.15 -0.06 -0.03 -0.04 2.97 2.99 2jm1A16 LYS 241 H 0.06 0.74 0.34 -0.55 8.42 9.00 2jm1A16 LYS 241 HA 0.04 0.04 0.47 -0.75 4.32 4.11 2jm1A16 LYS 241 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 2jm1A16 LYS 241 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 2jm1A16 LYS 241 HG2 0.03 0.24 0.23 -0.04 1.46 1.91 2jm1A16 LYS 241 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.34 2jm1A16 LYS 241 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 2jm1A16 LYS 241 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 2jm1A16 LYS 241 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2jm1A16 LYS 241 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2jm1A16 LYS 242 H 0.04 0.21 -0.08 -0.55 8.42 8.04 2jm1A16 LYS 242 HA -0.01 0.08 0.36 -0.75 4.32 4.00 2jm1A16 LYS 242 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 2jm1A16 LYS 242 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 2jm1A16 LYS 242 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 2jm1A16 LYS 242 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2jm1A16 LYS 242 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2jm1A16 LYS 242 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2jm1A16 LYS 242 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2jm1A16 LYS 242 HE3 -0.01 0.09 -0.04 -0.04 2.99 2.98 2jm1A16 CYS 243 H 0.05 0.13 -0.51 -0.55 8.50 7.62 2jm1A16 CYS 243 HA -0.18 0.30 0.60 -0.75 4.58 4.54 2jm1A16 CYS 243 HB2 0.15 -0.01 0.14 -0.04 2.97 3.21 2jm1A16 CYS 243 HB3 -0.18 0.01 -0.04 -0.04 2.97 2.72 2jm1A16 ILE 244 H 0.05 0.27 0.00 -0.55 8.25 8.02 2jm1A16 ILE 244 HA 0.05 0.06 0.47 -0.75 4.18 4.00 2jm1A16 ILE 244 HB 0.06 0.04 0.15 -0.04 1.89 2.09 2jm1A16 ILE 244 HG12 0.34 0.01 -0.01 -0.04 1.49 1.79 2jm1A16 ILE 244 HG13 0.21 -0.03 0.07 -0.04 1.21 1.41 2jm1A16 ILE 244 HG23 0.09 0.08 -0.07 -0.04 0.93 0.99 2jm1A16 ILE 244 HD13 0.10 0.01 -0.07 -0.04 0.88 0.88 2jm1A16 LEU 245 H -0.00 0.57 -0.13 -0.55 8.37 8.26 2jm1A16 LEU 245 HA -0.01 -0.14 0.05 -0.75 4.35 3.50 2jm1A16 LEU 245 HB2 -0.01 0.17 0.05 -0.04 1.64 1.81 2jm1A16 LEU 245 HB3 -0.02 0.10 -0.05 -0.04 1.64 1.63 2jm1A16 LEU 245 HG -0.01 -0.17 -0.06 -0.04 1.64 1.35 2jm1A16 LEU 245 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2jm1A16 LEU 245 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2jm1A16 ARG 246 H -0.07 0.22 -0.55 -0.55 8.46 7.50 2jm1A16 ARG 246 HA -0.06 0.06 0.49 -0.75 4.34 4.08 2jm1A16 ARG 246 HB2 -0.10 0.11 0.09 -0.04 1.90 1.96 2jm1A16 ARG 246 HB3 -0.17 0.10 0.03 -0.04 1.80 1.72 2jm1A16 ARG 246 HG2 -0.07 -0.03 0.11 -0.04 1.67 1.64 2jm1A16 ARG 246 HG3 -0.09 0.02 0.03 -0.04 1.67 1.58 2jm1A16 ARG 246 HD2 -0.14 -0.02 0.09 -0.04 3.22 3.10 2jm1A16 ARG 246 HD3 -0.15 0.02 -0.08 -0.04 3.22 2.97 2jm1A16 ASN 247 H -0.10 0.18 -0.34 -0.55 8.53 7.73 2jm1A16 ASN 247 HA -0.11 0.09 0.75 -0.75 4.76 4.75 2jm1A16 ASN 247 HB2 -0.06 -0.05 0.19 -0.04 2.88 2.93 2jm1A16 ASN 247 HB3 -0.06 -0.05 0.06 -0.04 2.79 2.70 2jm1A16 ASN 247 HD21 -0.59 -0.11 -0.17 -0.04 7.03 6.12 2jm1A16 ASN 247 HD22 -1.24 -0.15 -0.13 -0.04 7.74 6.19 2jm1A16 LEU 248 H 0.00 0.81 0.21 -0.55 8.37 8.84 2jm1A16 LEU 248 HA 0.02 0.14 0.68 -0.75 4.35 4.44 2jm1A16 LEU 248 HB2 0.05 -0.07 0.16 -0.04 1.64 1.74 2jm1A16 LEU 248 HB3 0.07 0.05 -0.19 -0.04 1.64 1.54 2jm1A16 LEU 248 HG 0.08 0.14 0.06 -0.04 1.64 1.88 2jm1A16 LEU 248 HD13 0.06 0.04 -0.21 -0.04 0.93 0.78 2jm1A16 LEU 248 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 2jm1A16 GLY 249 H -0.01 0.32 0.05 -0.55 8.43 8.24 2jm1A16 GLY 249 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 2jm1A16 GLY 249 HA3 0.00 0.04 0.57 -0.51 4.01 4.11 2jm1A16 ARG 250 H -0.00 0.13 0.18 -0.55 8.46 8.22 2jm1A16 ARG 250 HA -0.00 0.17 0.66 -0.75 4.34 4.41 2jm1A16 ARG 250 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 2jm1A16 ARG 250 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 2jm1A16 ARG 250 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 2jm1A16 ARG 250 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 2jm1A16 ARG 250 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2jm1A16 ARG 250 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 2jm1A16 LYS 251 H -0.00 0.08 0.08 -0.55 8.42 8.02 2jm1A16 LYS 251 HA -0.01 0.08 0.38 -0.75 4.32 4.02 2jm1A16 LYS 251 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 2jm1A16 LYS 251 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 2jm1A16 LYS 251 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 2jm1A16 LYS 251 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.48 2jm1A16 LYS 251 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2jm1A16 LYS 251 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2jm1A16 LYS 251 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2jm1A16 LYS 251 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2jm1A16 GLU 252 H 0.01 0.18 -0.19 -0.55 8.60 8.06 2jm1A16 GLU 252 HA 0.02 0.03 0.32 -0.75 4.29 3.90 2jm1A16 GLU 252 HB2 0.03 0.14 -0.00 -0.04 2.09 2.22 2jm1A16 GLU 252 HB3 0.05 0.02 -0.09 -0.04 1.99 1.93 2jm1A16 GLU 252 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 2jm1A16 GLU 252 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2jm1A16 LEU 253 H -0.01 0.13 -0.77 -0.55 8.37 7.18 2jm1A16 LEU 253 HA -0.09 -0.02 0.29 -0.75 4.35 3.77 2jm1A16 LEU 253 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 2jm1A16 LEU 253 HB3 -0.04 0.11 0.04 -0.04 1.64 1.71 2jm1A16 LEU 253 HG -0.10 -0.03 0.01 -0.04 1.64 1.47 2jm1A16 LEU 253 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2jm1A16 LEU 253 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 2jm1A16 SER 254 H -0.03 0.55 -0.24 -0.55 8.46 8.19 2jm1A16 SER 254 HA -0.06 0.01 0.39 -0.75 4.49 4.08 2jm1A16 SER 254 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2jm1A16 SER 254 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.95 2jm1A16 THR 255 H -0.02 0.24 -0.11 -0.55 8.28 7.84 2jm1A16 THR 255 HA -0.01 0.05 0.33 -0.75 4.39 4.01 2jm1A16 THR 255 HB 0.02 0.11 0.08 -0.04 4.32 4.49 2jm1A16 THR 255 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.18 2jm1A16 ILE 256 H -0.09 0.38 -0.42 -0.55 8.25 7.57 2jm1A16 ILE 256 HA -0.14 -0.02 0.31 -0.75 4.18 3.58 2jm1A16 ILE 256 HB -0.39 0.30 0.12 -0.04 1.89 1.89 2jm1A16 ILE 256 HG12 0.08 -0.03 -0.00 -0.04 1.49 1.50 2jm1A16 ILE 256 HG13 -0.04 0.18 -0.03 -0.04 1.21 1.28 2jm1A16 ILE 256 HG23 -1.94 -0.04 -0.07 -0.04 0.93 -1.16 2jm1A16 ILE 256 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 2jm1A16 MET 257 H -0.15 0.48 -0.46 -0.55 8.47 7.79 2jm1A16 MET 257 HA -0.13 0.07 0.68 -0.75 4.52 4.38 2jm1A16 MET 257 HB2 -0.11 0.14 0.13 -0.04 2.15 2.26 2jm1A16 MET 257 HB3 -0.08 -0.06 0.19 -0.04 2.03 2.05 2jm1A16 MET 257 HG2 -0.25 -0.02 -0.12 -0.04 2.63 2.20 2jm1A16 MET 257 HG3 -0.12 -0.03 0.02 -0.04 2.56 2.39 2jm1A16 MET 257 HE3 -0.12 0.02 0.06 -0.04 2.10 2.02 2jm1A16 ASP 258 H -0.03 0.64 -0.51 -0.55 8.40 7.95 2jm1A16 ASP 258 HA -0.01 0.05 0.69 -0.75 4.63 4.61 2jm1A16 ASP 258 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.72 2jm1A16 ASP 258 HB3 0.00 -0.07 0.21 -0.04 2.70 2.80 2jm1A16 GLU 259 H 0.03 0.09 -0.14 -0.55 8.60 8.04 2jm1A16 GLU 259 HA 0.05 0.20 0.79 -0.75 4.29 4.58 2jm1A16 GLU 259 HB2 0.13 0.01 -0.02 -0.04 2.09 2.16 2jm1A16 GLU 259 HB3 0.13 0.05 0.14 -0.04 1.99 2.28 2jm1A16 GLU 259 HG2 0.09 -0.04 0.02 -0.04 2.34 2.37 2jm1A16 GLU 259 HG3 0.06 0.23 -0.36 -0.04 2.34 2.23 2jm1A16 ASN 260 H 0.03 0.19 -0.05 -0.55 8.53 8.15 2jm1A16 ASN 260 HA 0.02 0.03 0.29 -0.75 4.76 4.35 2jm1A16 ASN 260 HB2 0.06 0.24 -0.15 -0.04 2.88 2.99 2jm1A16 ASN 260 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 2jm1A16 ASN 260 HD21 0.06 0.05 -0.10 -0.04 7.03 7.00 2jm1A16 ASN 260 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 2jm1A16 ASN 261 H 0.02 -0.04 -0.34 -0.55 8.53 7.62 2jm1A16 ASN 261 HA -0.00 -0.01 0.21 -0.75 4.76 4.20 2jm1A16 ASN 261 HB2 -0.01 0.06 -0.57 -0.04 2.88 2.31 2jm1A16 ASN 261 HB3 -0.04 0.02 0.21 -0.04 2.79 2.94 2jm1A16 ASN 261 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2jm1A16 ASN 261 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2jm1A16 GLN 262 H 0.05 0.32 -0.52 -0.55 8.47 7.78 2jm1A16 GLN 262 HA -0.32 0.13 0.85 -0.75 4.36 4.26 2jm1A16 GLN 262 HB2 0.07 0.11 0.06 -0.04 2.15 2.35 2jm1A16 GLN 262 HB3 0.17 -0.09 0.13 -0.04 2.02 2.19 2jm1A16 GLN 262 HG2 -0.12 -0.04 0.06 -0.04 2.40 2.25 2jm1A16 GLN 262 HG3 -0.12 0.20 -0.23 -0.04 2.39 2.21 2jm1A16 GLN 262 HE21 0.03 0.44 0.10 -0.04 6.97 7.50 2jm1A16 GLN 262 HE22 0.05 -0.13 0.04 -0.04 7.69 7.60 2jm1A16 TRP 263 H 0.07 0.08 0.01 -0.55 7.97 7.58 2jm1A16 TRP 263 HA 0.13 0.18 0.87 -0.75 4.62 5.04 2jm1A16 TRP 263 HB2 0.02 0.19 0.07 -0.04 3.23 3.46 2jm1A16 TRP 263 HB3 -0.01 -0.10 0.13 -0.04 3.23 3.20 2jm1A16 TRP 263 HD1 0.07 -0.02 0.09 -0.04 7.22 7.33 2jm1A16 TRP 263 HE1 -0.00 -0.07 0.03 -0.04 10.20 10.12 2jm1A16 TRP 263 HE3 0.04 0.04 -0.06 -0.04 7.59 7.58 2jm1A16 TRP 263 HZ2 -0.12 -0.04 -0.00 -0.04 7.44 7.24 2jm1A16 TRP 263 HZ3 0.22 0.06 -0.20 -0.04 7.13 7.17 2jm1A16 TRP 263 HH2 0.26 -0.15 -0.02 -0.04 7.19 7.23 2jm1A16 TYR 264 H -0.03 0.20 0.17 -0.55 8.29 8.08 2jm1A16 TYR 264 HA -0.20 0.04 0.68 -0.75 4.56 4.32 2jm1A16 TYR 264 HB2 -0.07 0.02 0.13 -0.04 3.06 3.10 2jm1A16 TYR 264 HB3 0.06 0.06 0.01 -0.04 2.98 3.06 2jm1A16 TYR 264 HD2 -0.49 -0.01 -0.06 -0.04 7.15 6.56 2jm1A16 TYR 264 HE2 -0.58 0.04 -0.07 -0.04 6.85 6.20 2jm1A16 CYS 265 H -0.43 0.02 0.10 -0.55 8.50 7.64 2jm1A16 CYS 265 HA -1.13 0.30 0.86 -0.75 4.58 3.85 2jm1A16 CYS 265 HB2 -0.50 -0.03 0.11 -0.04 2.97 2.51 2jm1A16 CYS 265 HB3 -1.92 0.13 -0.23 -0.04 2.97 0.92 2jm1A16 TYR 266 H -0.36 0.08 0.13 -0.55 8.29 7.59 2jm1A16 TYR 266 HA -0.08 0.23 0.65 -0.75 4.56 4.61 2jm1A16 TYR 266 HB2 -0.45 -0.02 0.06 -0.04 3.06 2.61 2jm1A16 TYR 266 HB3 -0.43 0.08 0.01 -0.04 2.98 2.60 2jm1A16 TYR 266 HD2 -1.06 -0.03 -0.08 -0.04 7.15 5.94 2jm1A16 TYR 266 HE2 -0.00 0.12 -0.11 -0.04 6.85 6.82 2jm1A16 ILE 267 H 0.29 -0.08 0.04 -0.55 8.25 7.96 2jm1A16 ILE 267 HA 0.06 0.33 0.44 -0.75 4.18 4.26 2jm1A16 ILE 267 HB 0.11 -0.15 0.04 -0.04 1.89 1.85 2jm1A16 ILE 267 HG12 0.46 -0.19 0.08 -0.04 1.49 1.80 2jm1A16 ILE 267 HG13 0.04 0.03 0.01 -0.04 1.21 1.25 2jm1A16 ILE 267 HG23 0.05 0.05 -0.03 -0.04 0.93 0.95 2jm1A16 ILE 267 HD13 0.08 0.08 -0.00 -0.04 0.88 1.00 2jm1A16 CYS 268 H -0.01 -0.15 -0.28 -0.55 8.50 7.51 2jm1A16 CYS 268 HA -0.07 0.06 0.30 -0.75 4.58 4.12 2jm1A16 CYS 268 HB2 -0.14 -0.11 0.04 -0.04 2.97 2.72 2jm1A16 CYS 268 HB3 -0.40 0.11 -0.05 -0.04 2.97 2.59 2jm1A16 HIS 269 H 0.18 0.14 -0.35 -0.55 8.41 7.83 2jm1A16 HIS 269 HA -0.02 0.15 0.32 -0.75 4.63 4.33 2jm1A16 HIS 269 HB2 -0.06 0.01 -0.04 -0.04 3.26 3.13 2jm1A16 HIS 269 HB3 -0.04 0.24 -0.07 -0.04 3.20 3.29 2jm1A16 HIS 269 HD2 -0.07 0.09 0.07 -0.04 6.97 7.01 2jm1A16 HIS 269 HE1 -0.99 0.02 -0.08 -0.04 7.75 6.66 2jm1A16 PRO 270 HA 0.03 0.06 0.36 -0.51 4.44 4.38 2jm1A16 PRO 270 HB2 -0.01 -0.04 0.16 -0.04 2.28 2.35 2jm1A16 PRO 270 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2jm1A16 PRO 270 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2jm1A16 PRO 270 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2jm1A16 PRO 270 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 2jm1A16 PRO 270 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 2jm1A16 GLU 271 H -0.13 0.63 0.27 -0.55 8.60 8.83 2jm1A16 GLU 271 HA -0.26 0.18 0.83 -0.75 4.29 4.28 2jm1A16 GLU 271 HB2 -0.63 0.13 0.03 -0.04 2.09 1.57 2jm1A16 GLU 271 HB3 -0.25 -0.00 -0.02 -0.04 1.99 1.67 2jm1A16 GLU 271 HG2 -0.94 0.01 -0.19 -0.04 2.34 1.17 2jm1A16 GLU 271 HG3 -0.84 -0.01 -0.08 -0.04 2.34 1.37 2jm1A16 PRO 272 HA 0.03 0.18 0.55 -0.51 4.44 4.68 2jm1A16 PRO 272 HB2 0.09 -0.00 0.13 -0.04 2.28 2.46 2jm1A16 PRO 272 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2jm1A16 PRO 272 HG2 -0.83 -0.07 -0.19 -0.04 2.03 0.91 2jm1A16 PRO 272 HG3 -0.32 0.12 -0.08 -0.04 2.03 1.71 2jm1A16 PRO 272 HD2 -0.11 0.10 0.10 -0.04 3.68 3.73 2jm1A16 PRO 272 HD3 -0.17 0.18 0.14 -0.04 3.65 3.75 2jm1A16 LEU 273 H 0.08 0.16 -0.69 -0.55 8.37 7.38 2jm1A16 LEU 273 HA 0.17 0.17 0.56 -0.75 4.35 4.49 2jm1A16 LEU 273 HB2 0.32 -0.05 0.13 -0.04 1.64 1.99 2jm1A16 LEU 273 HB3 0.59 0.09 -0.38 -0.04 1.64 1.90 2jm1A16 LEU 273 HG 0.17 -0.01 -0.12 -0.04 1.64 1.64 2jm1A16 LEU 273 HD13 0.21 0.02 -0.04 -0.04 0.93 1.08 2jm1A16 LEU 273 HD23 0.19 0.01 -0.15 -0.04 0.89 0.90 2jm1A16 LEU 274 H 0.05 0.28 -0.05 -0.55 8.37 8.11 2jm1A16 LEU 274 HA 0.04 0.12 0.40 -0.75 4.35 4.16 2jm1A16 LEU 274 HB2 0.01 0.06 0.16 -0.04 1.64 1.82 2jm1A16 LEU 274 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2jm1A16 LEU 274 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2jm1A16 LEU 274 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2jm1A16 LEU 274 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 2jm1A16 ASP 275 H 0.04 0.14 -0.13 -0.55 8.40 7.90 2jm1A16 ASP 275 HA 0.03 0.07 0.35 -0.75 4.63 4.32 2jm1A16 ASP 275 HB2 0.03 -0.01 0.05 -0.04 2.71 2.75 2jm1A16 ASP 275 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2jm1A16 LEU 276 H 0.07 0.06 -0.45 -0.55 8.37 7.51 2jm1A16 LEU 276 HA 0.06 0.05 0.45 -0.75 4.35 4.14 2jm1A16 LEU 276 HB2 0.16 0.09 0.20 -0.04 1.64 2.04 2jm1A16 LEU 276 HB3 0.21 -0.01 0.03 -0.04 1.64 1.83 2jm1A16 LEU 276 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2jm1A16 LEU 276 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2jm1A16 LEU 276 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 2jm1A16 VAL 277 H 0.10 0.53 0.04 -0.55 8.24 8.36 2jm1A16 VAL 277 HA 0.11 0.14 0.75 -0.75 4.13 4.37 2jm1A16 VAL 277 HB 0.06 -0.03 0.23 -0.04 2.12 2.34 2jm1A16 VAL 277 HG13 0.06 -0.04 0.11 -0.04 0.97 1.05 2jm1A16 VAL 277 HG23 0.09 -0.06 0.02 -0.04 0.95 0.97 2jm1A16 THR 278 H 0.05 0.90 0.05 -0.55 8.28 8.74 2jm1A16 THR 278 HA 0.04 0.01 0.44 -0.75 4.39 4.13 2jm1A16 THR 278 HB 0.03 0.01 0.08 -0.04 4.32 4.40 2jm1A16 THR 278 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 2jm1A16 ALA 279 H 0.05 0.58 -0.28 -0.55 8.40 8.20 2jm1A16 ALA 279 HA 0.02 0.00 0.51 -0.75 4.34 4.13 2jm1A16 ALA 279 HB3 0.02 0.01 0.15 -0.04 1.41 1.56 2jm1A16 CYS 280 H 0.09 0.46 -0.19 -0.55 8.50 8.30 2jm1A16 CYS 280 HA 0.13 -0.04 0.44 -0.75 4.58 4.36 2jm1A16 CYS 280 HB2 0.16 -0.16 0.23 -0.04 2.97 3.16 2jm1A16 CYS 280 HB3 0.13 0.28 0.20 -0.04 2.97 3.54 2jm1A16 ASN 281 H 0.09 0.42 -0.15 -0.55 8.53 8.34 2jm1A16 ASN 281 HA 0.13 0.03 0.41 -0.75 4.76 4.57 2jm1A16 ASN 281 HB2 0.06 0.14 0.16 -0.04 2.88 3.19 2jm1A16 ASN 281 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.79 2jm1A16 ASN 281 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 2jm1A16 ASN 281 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2jm1A16 SER 282 H 0.05 0.34 -0.21 -0.55 8.46 8.10 2jm1A16 SER 282 HA 0.03 0.03 0.43 -0.75 4.49 4.22 2jm1A16 SER 282 HB2 0.01 0.07 0.18 -0.04 3.95 4.17 2jm1A16 SER 282 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2jm1A16 VAL 283 H 0.03 0.70 -0.15 -0.55 8.24 8.27 2jm1A16 VAL 283 HA -0.09 0.04 0.51 -0.75 4.13 3.84 2jm1A16 VAL 283 HB -0.03 0.05 0.17 -0.04 2.12 2.27 2jm1A16 VAL 283 HG13 -0.16 -0.03 -0.06 -0.04 0.97 0.68 2jm1A16 VAL 283 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2jm1A16 PHE 284 H 0.16 0.73 -0.00 -0.55 8.34 8.67 2jm1A16 PHE 284 HA 0.09 0.02 0.47 -0.75 4.62 4.45 2jm1A16 PHE 284 HB2 0.03 0.28 0.15 -0.04 3.15 3.57 2jm1A16 PHE 284 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.99 2jm1A16 PHE 284 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.23 2jm1A16 PHE 284 HE2 -0.05 0.03 -0.34 -0.04 7.38 6.98 2jm1A16 PHE 284 HZ -0.22 0.24 -0.37 -0.04 7.32 6.93 2jm1A16 GLU 285 H 0.14 0.60 -0.26 -0.55 8.60 8.53 2jm1A16 GLU 285 HA 0.10 -0.03 0.37 -0.75 4.29 3.98 2jm1A16 GLU 285 HB2 0.06 0.13 0.14 -0.04 2.09 2.38 2jm1A16 GLU 285 HB3 0.05 0.10 0.14 -0.04 1.99 2.24 2jm1A16 GLU 285 HG2 0.04 -0.06 -0.13 -0.04 2.34 2.15 2jm1A16 GLU 285 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2jm1A16 ASN 286 H 0.05 0.36 -0.45 -0.55 8.53 7.94 2jm1A16 ASN 286 HA 0.05 -0.01 0.35 -0.75 4.76 4.40 2jm1A16 ASN 286 HB2 -0.14 0.27 0.11 -0.04 2.88 3.08 2jm1A16 ASN 286 HB3 -0.17 -0.07 -0.01 -0.04 2.79 2.50 2jm1A16 ASN 286 HD21 -0.19 -0.01 0.05 -0.04 7.03 6.84 2jm1A16 ASN 286 HD22 -0.10 -0.07 -0.00 -0.04 7.74 7.52 2jm1A16 LEU 287 H 0.25 0.37 -0.45 -0.55 8.37 8.00 2jm1A16 LEU 287 HA 0.22 -0.04 0.33 -0.75 4.35 4.11 2jm1A16 LEU 287 HB2 0.29 -0.01 0.19 -0.04 1.64 2.07 2jm1A16 LEU 287 HB3 0.24 0.04 0.10 -0.04 1.64 1.97 2jm1A16 LEU 287 HG 0.17 0.07 0.08 -0.04 1.64 1.93 2jm1A16 LEU 287 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2jm1A16 LEU 287 HD23 -0.26 -0.03 -0.02 -0.04 0.89 0.54 2jm1A16 GLU 288 H 0.13 0.38 -0.16 -0.55 8.60 8.40 2jm1A16 GLU 288 HA 0.04 0.01 0.40 -0.75 4.29 3.99 2jm1A16 GLU 288 HB2 0.06 0.02 0.15 -0.04 2.09 2.28 2jm1A16 GLU 288 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 2jm1A16 GLU 288 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2jm1A16 GLU 288 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 2jm1A16 GLN 289 H 0.08 0.36 -0.19 -0.55 8.47 8.18 2jm1A16 GLN 289 HA 0.04 0.03 0.34 -0.75 4.36 4.01 2jm1A16 GLN 289 HB2 0.04 -0.00 0.09 -0.04 2.15 2.24 2jm1A16 GLN 289 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 2jm1A16 GLN 289 HG2 0.03 0.00 -0.12 -0.04 2.40 2.27 2jm1A16 GLN 289 HG3 0.02 -0.01 0.01 -0.04 2.39 2.38 2jm1A16 GLN 289 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2jm1A16 GLN 289 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2jm1A16 LEU 290 H 0.13 0.67 -0.14 -0.55 8.37 8.48 2jm1A16 LEU 290 HA 0.07 -0.03 0.37 -0.75 4.35 4.01 2jm1A16 LEU 290 HB2 0.31 0.02 0.07 -0.04 1.64 2.00 2jm1A16 LEU 290 HB3 0.00 0.13 0.13 -0.04 1.64 1.86 2jm1A16 LEU 290 HG -0.02 -0.03 -0.06 -0.04 1.64 1.49 2jm1A16 LEU 290 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 2jm1A16 LEU 290 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 2jm1A16 LEU 291 H 0.02 0.53 -0.24 -0.55 8.37 8.13 2jm1A16 LEU 291 HA -0.02 -0.05 0.39 -0.75 4.35 3.92 2jm1A16 LEU 291 HB2 -0.00 0.06 0.16 -0.04 1.64 1.82 2jm1A16 LEU 291 HB3 0.01 0.13 0.10 -0.04 1.64 1.83 2jm1A16 LEU 291 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 2jm1A16 LEU 291 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2jm1A16 LEU 291 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2jm1A16 GLN 292 H 0.02 0.40 -0.36 -0.55 8.47 7.98 2jm1A16 GLN 292 HA 0.00 0.13 0.81 -0.75 4.36 4.55 2jm1A16 GLN 292 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 2jm1A16 GLN 292 HB3 0.01 -0.04 0.20 -0.04 2.02 2.14 2jm1A16 GLN 292 HG2 0.00 -0.07 -0.43 -0.04 2.40 1.87 2jm1A16 GLN 292 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 2jm1A16 GLN 292 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.84 2jm1A16 GLN 292 HE22 -0.00 -0.06 -0.04 -0.04 7.69 7.55 2jm1A16 GLN 293 H 0.01 0.35 -0.29 -0.55 8.47 7.99 2jm1A16 GLN 293 HA 0.01 0.11 0.79 -0.75 4.36 4.52 2jm1A16 GLN 293 HB2 0.04 0.16 0.15 -0.04 2.15 2.45 2jm1A16 GLN 293 HB3 0.02 -0.06 0.04 -0.04 2.02 1.99 2jm1A16 GLN 293 HG2 0.02 -0.03 0.05 -0.04 2.40 2.39 2jm1A16 GLN 293 HG3 0.03 0.01 -0.04 -0.04 2.39 2.34 2jm1A16 GLN 293 HE21 0.03 0.02 -0.05 -0.04 6.97 6.93 2jm1A16 GLN 293 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 2jm1A16 ASN 294 H 0.01 0.18 0.01 -0.55 8.53 8.18 2jm1A16 ASN 294 HA 0.00 0.20 0.79 -0.75 4.76 5.00 2jm1A16 ASN 294 HB2 0.01 -0.01 -0.12 -0.04 2.88 2.72 2jm1A16 ASN 294 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.87 2jm1A16 ASN 294 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2jm1A16 ASN 294 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 2jm1A16 LYS 295 H 0.00 0.26 -0.17 -0.55 8.42 7.96 2jm1A16 LYS 295 HA -0.00 0.12 0.70 -0.75 4.32 4.39 2jm1A16 LYS 295 HB2 -0.01 -0.03 -0.25 -0.04 1.87 1.54 2jm1A16 LYS 295 HB3 -0.00 0.11 0.02 -0.04 1.79 1.87 2jm1A16 LYS 295 HG2 -0.01 -0.14 0.13 -0.04 1.46 1.41 2jm1A16 LYS 295 HG3 -0.01 0.05 0.11 -0.04 1.46 1.58 2jm1A16 LYS 295 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2jm1A16 LYS 295 HD3 -0.01 0.10 0.04 -0.04 1.68 1.76 2jm1A16 LYS 295 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 2jm1A16 LYS 295 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2jm1A16 LYS 296 H -0.00 0.18 0.05 -0.55 8.42 8.10 2jm1A16 LYS 296 HA -0.00 0.25 0.63 -0.75 4.32 4.45 2jm1A16 LYS 296 HB2 -0.00 0.03 -0.29 -0.04 1.87 1.56 2jm1A16 LYS 296 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 2jm1A16 LYS 296 HG2 -0.00 0.05 0.07 -0.04 1.46 1.54 2jm1A16 LYS 296 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 2jm1A16 LYS 296 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jm1A16 LYS 296 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2jm1A16 LYS 296 HE2 -0.00 0.03 0.05 -0.04 2.99 3.02 2jm1A16 LYS 296 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96