============================================================================= 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 -10.996 19.760 -2.035 -99.200 -91.000 HIS 25 0.900 -19.917 3.852 2.756 -99.200 -91.000 PHE 26 1.000 -12.956 6.734 7.739 -99.200 -91.000 TYR 32 0.840 -7.285 -4.263 9.176 -99.200 -91.000 HIS 34 0.900 2.433 -4.063 3.595 -99.200 -91.000 PHE 46 1.000 -3.236 -6.118 9.230 -99.200 -91.000 TYR 48 0.840 -4.425 -12.628 -0.955 -99.200 -91.000 TYR 49 0.840 1.582 -9.209 3.643 -99.200 -91.000 TRP 67 1.040 2.079 -2.466 -0.530 -99.200 -91.000 TRP6 67 1.020 3.671 -0.827 -1.243 -99.200 -91.000 PHE 79 1.000 20.697 -2.331 -1.533 -99.200 -91.000 HIS 81 0.900 18.985 -11.719 1.261 -99.200 -91.000 PHE 84 1.000 7.839 -4.591 -2.585 -99.200 -91.000 TRP 108 1.040 14.553 -1.338 -7.081 -99.200 -91.000 TRP6 108 1.020 12.896 -2.792 -6.144 -99.200 -91.000 TYR 109 0.840 18.907 1.113 -0.936 -99.200 -91.000 TYR 111 0.840 7.646 0.290 -3.042 -99.200 -91.000 HIS 114 0.900 15.692 3.049 1.523 -99.200 -91.000 PHE 129 1.000 -5.735 3.354 9.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm1A17 GLY 156 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2jm1A17 GLY 156 HA3 -0.01 -0.03 0.20 -0.51 4.01 3.66 2jm1A17 ALA 157 H -0.01 0.19 0.00 -0.55 8.40 8.04 2jm1A17 ALA 157 HA -0.01 0.10 0.83 -0.75 4.34 4.51 2jm1A17 ALA 157 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 2jm1A17 MET 158 H 0.01 0.18 -0.03 -0.55 8.47 8.08 2jm1A17 MET 158 HA 0.01 0.25 0.84 -0.75 4.52 4.86 2jm1A17 MET 158 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2jm1A17 MET 158 HB3 0.01 0.02 0.21 -0.04 2.03 2.24 2jm1A17 MET 158 HG2 0.01 0.07 0.02 -0.04 2.63 2.68 2jm1A17 MET 158 HG3 0.00 -0.05 -0.22 -0.04 2.56 2.25 2jm1A17 MET 158 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2jm1A17 LYS 159 H 0.02 0.12 -0.20 -0.55 8.42 7.81 2jm1A17 LYS 159 HA 0.06 0.21 0.92 -0.75 4.32 4.75 2jm1A17 LYS 159 HB2 0.05 -0.06 0.14 -0.04 1.87 1.95 2jm1A17 LYS 159 HB3 0.20 0.03 0.01 -0.04 1.79 1.99 2jm1A17 LYS 159 HG2 0.16 0.05 -0.03 -0.04 1.46 1.60 2jm1A17 LYS 159 HG3 0.07 -0.10 -0.38 -0.04 1.46 1.01 2jm1A17 LYS 159 HD2 0.07 0.00 0.01 -0.04 1.69 1.72 2jm1A17 LYS 159 HD3 0.16 -0.00 -0.02 -0.04 1.68 1.77 2jm1A17 LYS 159 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 2jm1A17 LYS 159 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2jm1A17 ARG 160 H 0.03 0.07 0.10 -0.55 8.46 8.10 2jm1A17 ARG 160 HA 0.03 0.24 0.81 -0.75 4.34 4.66 2jm1A17 ARG 160 HB2 0.02 0.00 -0.06 -0.04 1.90 1.82 2jm1A17 ARG 160 HB3 0.03 -0.09 0.01 -0.04 1.80 1.71 2jm1A17 ARG 160 HG2 0.10 -0.10 -0.59 -0.04 1.67 1.04 2jm1A17 ARG 160 HG3 0.10 0.03 -0.09 -0.04 1.67 1.67 2jm1A17 ARG 160 HD2 0.04 0.09 0.07 -0.04 3.22 3.38 2jm1A17 ARG 160 HD3 0.06 0.02 -0.04 -0.04 3.22 3.21 2jm1A17 GLY 161 H 0.01 0.09 0.04 -0.55 8.43 8.03 2jm1A17 GLY 161 HA2 -0.00 0.24 0.89 -0.51 4.01 4.63 2jm1A17 GLY 161 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2jm1A17 GLU 162 H 0.00 0.13 0.09 -0.55 8.60 8.27 2jm1A17 GLU 162 HA -0.01 0.23 0.91 -0.75 4.29 4.66 2jm1A17 GLU 162 HB2 0.00 -0.01 0.20 -0.04 2.09 2.25 2jm1A17 GLU 162 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2jm1A17 GLU 162 HG2 -0.01 0.17 -0.24 -0.04 2.34 2.22 2jm1A17 GLU 162 HG3 -0.00 -0.05 -0.14 -0.04 2.34 2.10 2jm1A17 ASP 163 H -0.02 0.28 -0.06 -0.55 8.40 8.05 2jm1A17 ASP 163 HA 0.01 0.19 0.75 -0.75 4.63 4.82 2jm1A17 ASP 163 HB2 0.01 -0.10 -0.27 -0.04 2.71 2.30 2jm1A17 ASP 163 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2jm1A17 GLY 164 H -0.02 0.08 -0.12 -0.55 8.43 7.83 2jm1A17 GLY 164 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 2jm1A17 GLY 164 HA3 -0.04 0.25 0.70 -0.51 4.01 4.41 2jm1A17 LEU 165 H -0.02 0.09 0.09 -0.55 8.37 7.99 2jm1A17 LEU 165 HA -0.14 0.22 0.90 -0.75 4.35 4.58 2jm1A17 LEU 165 HB2 0.05 -0.04 0.14 -0.04 1.64 1.74 2jm1A17 LEU 165 HB3 -0.07 0.03 0.01 -0.04 1.64 1.57 2jm1A17 LEU 165 HG -0.07 0.08 0.01 -0.04 1.64 1.62 2jm1A17 LEU 165 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.69 2jm1A17 LEU 165 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2jm1A17 HIS 166 H 0.08 0.07 0.15 -0.55 8.41 8.18 2jm1A17 HIS 166 HA -0.03 0.16 0.88 -0.75 4.63 4.88 2jm1A17 HIS 166 HB2 -0.02 -0.01 0.17 -0.04 3.26 3.36 2jm1A17 HIS 166 HB3 -0.02 0.02 0.03 -0.04 3.20 3.18 2jm1A17 HIS 166 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.90 2jm1A17 HIS 166 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2jm1A17 GLY 167 H -0.01 0.12 -0.02 -0.55 8.43 7.98 2jm1A17 GLY 167 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.79 2jm1A17 GLY 167 HA3 -0.04 0.23 0.87 -0.51 4.01 4.56 2jm1A17 ILE 168 H -0.06 0.13 0.14 -0.55 8.25 7.91 2jm1A17 ILE 168 HA -0.10 0.23 0.84 -0.75 4.18 4.39 2jm1A17 ILE 168 HB -0.06 -0.03 0.01 -0.04 1.89 1.78 2jm1A17 ILE 168 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.35 2jm1A17 ILE 168 HG13 -0.08 0.14 -0.41 -0.04 1.21 0.82 2jm1A17 ILE 168 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2jm1A17 ILE 168 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.70 2jm1A17 VAL 169 H -0.12 0.19 0.08 -0.55 8.24 7.85 2jm1A17 VAL 169 HA -0.11 0.17 0.82 -0.75 4.13 4.26 2jm1A17 VAL 169 HB -0.11 -0.01 0.16 -0.04 2.12 2.12 2jm1A17 VAL 169 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 2jm1A17 VAL 169 HG23 -0.38 0.04 -0.12 -0.04 0.95 0.45 2jm1A17 SER 170 H -0.04 0.28 0.10 -0.55 8.46 8.24 2jm1A17 SER 170 HA -0.02 0.10 0.79 -0.75 4.49 4.61 2jm1A17 SER 170 HB2 -0.04 0.05 -0.25 -0.04 3.95 3.67 2jm1A17 SER 170 HB3 -0.04 0.01 -0.34 -0.04 3.93 3.52 2jm1A17 CYS 171 H -0.01 0.62 0.15 -0.55 8.50 8.71 2jm1A17 CYS 171 HA 0.03 0.21 0.63 -0.75 4.58 4.69 2jm1A17 CYS 171 HB2 0.04 0.08 -0.02 -0.04 2.97 3.02 2jm1A17 CYS 171 HB3 -0.00 -0.05 0.12 -0.04 2.97 3.00 2jm1A17 THR 172 H -0.03 0.29 0.25 -0.55 8.28 8.24 2jm1A17 THR 172 HA -0.19 0.23 0.58 -0.75 4.39 4.25 2jm1A17 THR 172 HB -0.12 0.08 0.11 -0.04 4.32 4.35 2jm1A17 THR 172 HG23 -0.42 0.02 0.01 -0.04 1.22 0.80 2jm1A17 ALA 173 H -0.24 0.04 0.04 -0.55 8.40 7.70 2jm1A17 ALA 173 HA -0.46 0.08 0.37 -0.75 4.34 3.57 2jm1A17 ALA 173 HB3 -0.05 -0.02 -0.10 -0.04 1.41 1.19 2jm1A17 CYS 174 H -0.07 -0.13 -0.39 -0.55 8.50 7.36 2jm1A17 CYS 174 HA -0.03 0.18 0.60 -0.75 4.58 4.58 2jm1A17 CYS 174 HB2 -0.01 -0.10 0.02 -0.04 2.97 2.83 2jm1A17 CYS 174 HB3 -0.01 0.10 -0.07 -0.04 2.97 2.94 2jm1A17 GLY 175 H -0.08 0.08 -0.23 -0.55 8.43 7.65 2jm1A17 GLY 175 HA2 -0.08 0.09 0.32 -0.51 4.01 3.83 2jm1A17 GLY 175 HA3 -0.07 0.12 0.55 -0.51 4.01 4.10 2jm1A17 GLN 176 H -0.03 0.04 0.09 -0.55 8.47 8.02 2jm1A17 GLN 176 HA -0.03 0.13 0.58 -0.75 4.36 4.29 2jm1A17 GLN 176 HB2 -0.02 -0.09 -0.42 -0.04 2.15 1.57 2jm1A17 GLN 176 HB3 -0.01 0.10 -0.09 -0.04 2.02 1.97 2jm1A17 GLN 176 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 2jm1A17 GLN 176 HG3 -0.02 0.28 0.22 -0.04 2.39 2.82 2jm1A17 GLN 176 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2jm1A17 GLN 176 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2jm1A17 GLN 177 H -0.02 0.15 0.13 -0.55 8.47 8.18 2jm1A17 GLN 177 HA -0.03 0.13 0.60 -0.75 4.36 4.31 2jm1A17 GLN 177 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 2jm1A17 GLN 177 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2jm1A17 GLN 177 HG2 -0.03 0.14 0.13 -0.04 2.40 2.60 2jm1A17 GLN 177 HG3 -0.05 0.07 0.16 -0.04 2.39 2.53 2jm1A17 GLN 177 HE21 -0.09 -0.08 0.05 -0.04 6.97 6.82 2jm1A17 GLN 177 HE22 -0.10 0.01 0.02 -0.04 7.69 7.58 2jm1A17 VAL 178 H -0.00 0.35 0.22 -0.55 8.24 8.25 2jm1A17 VAL 178 HA 0.04 0.04 0.59 -0.75 4.13 4.04 2jm1A17 VAL 178 HB 0.05 0.14 0.00 -0.04 2.12 2.27 2jm1A17 VAL 178 HG13 0.08 -0.01 0.04 -0.04 0.97 1.05 2jm1A17 VAL 178 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 2jm1A17 ASN 179 H 0.06 -0.01 0.12 -0.55 8.53 8.15 2jm1A17 ASN 179 HA 0.07 0.03 0.36 -0.75 4.76 4.46 2jm1A17 ASN 179 HB2 0.06 -0.05 0.17 -0.04 2.88 3.02 2jm1A17 ASN 179 HB3 0.07 -0.03 0.20 -0.04 2.79 3.00 2jm1A17 ASN 179 HD21 0.04 -0.03 0.00 -0.04 7.03 7.00 2jm1A17 ASN 179 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 2jm1A17 HIS 180 H 0.07 0.14 0.30 -0.55 8.41 8.38 2jm1A17 HIS 180 HA 0.05 0.01 0.36 -0.75 4.63 4.29 2jm1A17 HIS 180 HB2 0.02 -0.08 -0.55 -0.04 3.26 2.62 2jm1A17 HIS 180 HB3 0.03 0.04 -0.03 -0.04 3.20 3.19 2jm1A17 HIS 180 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 2jm1A17 HIS 180 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2jm1A17 PHE 181 H 0.28 0.16 0.11 -0.55 8.34 8.34 2jm1A17 PHE 181 HA -0.02 0.10 0.88 -0.75 4.62 4.82 2jm1A17 PHE 181 HB2 -0.05 -0.02 -0.03 -0.04 3.15 3.02 2jm1A17 PHE 181 HB3 -0.00 0.02 0.18 -0.04 3.06 3.22 2jm1A17 PHE 181 HD2 -0.06 -0.03 0.00 -0.04 7.28 7.16 2jm1A17 PHE 181 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.13 2jm1A17 PHE 181 HZ -0.04 -0.05 -0.42 -0.04 7.32 6.77 2jm1A17 GLN 182 H -0.14 0.09 0.14 -0.55 8.47 8.02 2jm1A17 GLN 182 HA -0.26 0.26 0.88 -0.75 4.36 4.49 2jm1A17 GLN 182 HB2 -0.06 0.11 -0.08 -0.04 2.15 2.08 2jm1A17 GLN 182 HB3 -0.09 -0.12 0.05 -0.04 2.02 1.82 2jm1A17 GLN 182 HG2 -0.09 -0.16 -0.05 -0.04 2.40 2.05 2jm1A17 GLN 182 HG3 -0.11 0.01 0.13 -0.04 2.39 2.38 2jm1A17 GLN 182 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.89 2jm1A17 GLN 182 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 2jm1A17 LYS 183 H -0.21 0.20 0.12 -0.55 8.42 7.97 2jm1A17 LYS 183 HA -0.25 0.10 0.36 -0.75 4.32 3.78 2jm1A17 LYS 183 HB2 -0.08 0.05 0.05 -0.04 1.87 1.85 2jm1A17 LYS 183 HB3 -0.12 0.05 0.09 -0.04 1.79 1.77 2jm1A17 LYS 183 HG2 -0.09 -0.04 0.07 -0.04 1.46 1.37 2jm1A17 LYS 183 HG3 -0.08 -0.00 -0.11 -0.04 1.46 1.22 2jm1A17 LYS 183 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.59 2jm1A17 LYS 183 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.61 2jm1A17 LYS 183 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 2jm1A17 LYS 183 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 2jm1A17 ASP 184 H -0.12 -0.04 -0.45 -0.55 8.40 7.25 2jm1A17 ASP 184 HA -0.10 0.26 0.74 -0.75 4.63 4.78 2jm1A17 ASP 184 HB2 -0.06 -0.05 -0.21 -0.04 2.71 2.34 2jm1A17 ASP 184 HB3 -0.05 -0.02 0.05 -0.04 2.70 2.65 2jm1A17 SER 185 H -0.12 0.28 -0.14 -0.55 8.46 7.94 2jm1A17 SER 185 HA 0.06 0.13 0.68 -0.75 4.49 4.60 2jm1A17 SER 185 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2jm1A17 SER 185 HB3 -0.04 -0.12 0.26 -0.04 3.93 4.00 2jm1A17 ILE 186 H -0.04 0.07 0.11 -0.55 8.25 7.83 2jm1A17 ILE 186 HA 0.09 -0.12 0.44 -0.75 4.18 3.83 2jm1A17 ILE 186 HB -0.29 0.07 0.06 -0.04 1.89 1.68 2jm1A17 ILE 186 HG12 -0.22 -0.02 0.04 -0.04 1.49 1.25 2jm1A17 ILE 186 HG13 -0.70 0.04 -0.18 -0.04 1.21 0.34 2jm1A17 ILE 186 HG23 -0.03 -0.02 0.05 -0.04 0.93 0.90 2jm1A17 ILE 186 HD13 -1.43 0.01 -0.12 -0.04 0.88 -0.70 2jm1A17 TYR 187 H 0.28 0.35 0.12 -0.55 8.29 8.49 2jm1A17 TYR 187 HA 0.16 0.26 0.75 -0.75 4.56 4.98 2jm1A17 TYR 187 HB2 0.15 -0.17 -0.31 -0.04 3.06 2.69 2jm1A17 TYR 187 HB3 0.02 0.04 -0.09 -0.04 2.98 2.91 2jm1A17 TYR 187 HD2 -0.85 -0.09 -0.11 -0.04 7.15 6.06 2jm1A17 TYR 187 HE2 -0.24 -0.02 0.04 -0.04 6.85 6.59 2jm1A17 ARG 188 H 0.12 0.23 0.10 -0.55 8.46 8.36 2jm1A17 ARG 188 HA 0.31 0.18 1.00 -0.75 4.34 5.07 2jm1A17 ARG 188 HB2 0.03 0.00 0.04 -0.04 1.90 1.94 2jm1A17 ARG 188 HB3 0.09 0.06 -0.05 -0.04 1.80 1.85 2jm1A17 ARG 188 HG2 0.06 0.02 -0.21 -0.04 1.67 1.50 2jm1A17 ARG 188 HG3 -0.23 -0.08 -0.30 -0.04 1.67 1.01 2jm1A17 ARG 188 HD2 -0.97 0.03 -0.10 -0.04 3.22 2.13 2jm1A17 ARG 188 HD3 -0.29 0.01 -0.06 -0.04 3.22 2.84 2jm1A17 HIS 189 H 0.32 0.92 0.29 -0.55 8.41 9.40 2jm1A17 HIS 189 HA 0.11 0.11 0.40 -0.75 4.63 4.50 2jm1A17 HIS 189 HB2 0.13 0.07 0.00 -0.04 3.26 3.42 2jm1A17 HIS 189 HB3 -0.05 -0.26 0.01 -0.04 3.20 2.87 2jm1A17 HIS 189 HD2 0.08 -0.05 -0.06 -0.04 6.97 6.90 2jm1A17 HIS 189 HE1 -0.30 0.11 -0.05 -0.04 7.75 7.46 2jm1A17 PRO 190 HA 0.09 0.15 0.46 -0.51 4.44 4.62 2jm1A17 PRO 190 HB2 0.00 0.06 -0.01 -0.04 2.28 2.30 2jm1A17 PRO 190 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2jm1A17 PRO 190 HG2 -0.13 -0.01 0.09 -0.04 2.03 1.94 2jm1A17 PRO 190 HG3 -0.19 0.11 0.07 -0.04 2.03 1.98 2jm1A17 PRO 190 HD2 -1.16 0.03 0.20 -0.04 3.68 2.70 2jm1A17 PRO 190 HD3 -0.26 0.23 0.23 -0.04 3.65 3.82 2jm1A17 SER 191 H -0.01 0.12 -0.07 -0.55 8.46 7.95 2jm1A17 SER 191 HA 0.05 0.25 0.73 -0.75 4.49 4.77 2jm1A17 SER 191 HB2 0.14 -0.02 0.04 -0.04 3.95 4.07 2jm1A17 SER 191 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 2jm1A17 LEU 192 H 0.15 0.08 -0.48 -0.55 8.37 7.57 2jm1A17 LEU 192 HA -0.09 0.31 0.67 -0.75 4.35 4.49 2jm1A17 LEU 192 HB2 -0.47 -0.10 -0.09 -0.04 1.64 0.94 2jm1A17 LEU 192 HB3 -0.58 -0.02 -0.01 -0.04 1.64 0.99 2jm1A17 LEU 192 HG -0.36 -0.04 -0.56 -0.04 1.64 0.65 2jm1A17 LEU 192 HD13 -2.67 -0.03 -0.05 -0.04 0.93 -1.86 2jm1A17 LEU 192 HD23 -0.21 0.07 -0.19 -0.04 0.89 0.52 2jm1A17 GLN 193 H 0.07 0.19 -0.07 -0.55 8.47 8.12 2jm1A17 GLN 193 HA 0.07 0.07 0.31 -0.75 4.36 4.05 2jm1A17 GLN 193 HB2 0.04 0.16 -0.33 -0.04 2.15 1.99 2jm1A17 GLN 193 HB3 0.05 -0.03 0.19 -0.04 2.02 2.19 2jm1A17 GLN 193 HG2 0.04 -0.02 -0.13 -0.04 2.40 2.25 2jm1A17 GLN 193 HG3 0.03 0.03 -0.12 -0.04 2.39 2.29 2jm1A17 GLN 193 HE21 0.04 0.03 0.04 -0.04 6.97 7.04 2jm1A17 GLN 193 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2jm1A17 VAL 194 H 0.15 0.01 -0.25 -0.55 8.24 7.61 2jm1A17 VAL 194 HA 0.17 0.24 0.82 -0.75 4.13 4.61 2jm1A17 VAL 194 HB 0.19 0.21 -0.27 -0.04 2.12 2.21 2jm1A17 VAL 194 HG13 0.28 -0.05 -0.19 -0.04 0.97 0.96 2jm1A17 VAL 194 HG23 0.34 0.05 -0.05 -0.04 0.95 1.25 2jm1A17 LEU 195 H 0.20 0.22 0.19 -0.55 8.37 8.44 2jm1A17 LEU 195 HA 0.31 0.23 0.87 -0.75 4.35 5.01 2jm1A17 LEU 195 HB2 0.19 -0.07 0.19 -0.04 1.64 1.91 2jm1A17 LEU 195 HB3 0.12 0.01 0.13 -0.04 1.64 1.85 2jm1A17 LEU 195 HG 0.29 0.19 0.13 -0.04 1.64 2.21 2jm1A17 LEU 195 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 2jm1A17 LEU 195 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 2jm1A17 ILE 196 H 0.30 0.87 0.34 -0.55 8.25 9.21 2jm1A17 ILE 196 HA 0.18 -0.03 0.84 -0.75 4.18 4.41 2jm1A17 ILE 196 HB 0.27 -0.14 0.14 -0.04 1.89 2.12 2jm1A17 ILE 196 HG12 0.39 0.05 -0.46 -0.04 1.49 1.43 2jm1A17 ILE 196 HG13 0.39 -0.03 -0.36 -0.04 1.21 1.17 2jm1A17 ILE 196 HG23 0.48 0.04 -0.34 -0.04 0.93 1.07 2jm1A17 ILE 196 HD13 0.35 0.03 -0.29 -0.04 0.88 0.92 2jm1A17 CYS 197 H 0.17 0.09 0.18 -0.55 8.50 8.40 2jm1A17 CYS 197 HA 0.16 0.27 0.93 -0.75 4.58 5.19 2jm1A17 CYS 197 HB2 0.09 0.04 0.12 -0.04 2.97 3.18 2jm1A17 CYS 197 HB3 0.08 0.07 -0.03 -0.04 2.97 3.05 2jm1A17 LYS 198 H 0.21 0.23 0.06 -0.55 8.42 8.37 2jm1A17 LYS 198 HA 0.13 0.14 0.35 -0.75 4.32 4.18 2jm1A17 LYS 198 HB2 0.28 0.23 0.15 -0.04 1.87 2.49 2jm1A17 LYS 198 HB3 0.14 -0.08 0.10 -0.04 1.79 1.90 2jm1A17 LYS 198 HG2 0.10 -0.03 -0.11 -0.04 1.46 1.38 2jm1A17 LYS 198 HG3 0.08 -0.02 0.09 -0.04 1.46 1.58 2jm1A17 LYS 198 HD2 0.22 0.04 0.04 -0.04 1.69 1.95 2jm1A17 LYS 198 HD3 0.27 0.11 0.12 -0.04 1.68 2.14 2jm1A17 LYS 198 HE2 0.10 -0.07 0.00 -0.04 2.99 2.98 2jm1A17 LYS 198 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 2jm1A17 ASN 199 H 0.10 0.03 -0.33 -0.55 8.53 7.79 2jm1A17 ASN 199 HA 0.08 0.13 0.41 -0.75 4.76 4.62 2jm1A17 ASN 199 HB2 0.06 -0.07 0.02 -0.04 2.88 2.84 2jm1A17 ASN 199 HB3 0.03 0.09 0.03 -0.04 2.79 2.89 2jm1A17 ASN 199 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 2jm1A17 ASN 199 HD22 0.02 0.04 -0.01 -0.04 7.74 7.76 2jm1A17 CYS 200 H 0.14 0.33 -0.28 -0.55 8.50 8.15 2jm1A17 CYS 200 HA 0.24 0.17 0.52 -0.75 4.58 4.75 2jm1A17 CYS 200 HB2 0.20 -0.03 0.25 -0.04 2.97 3.34 2jm1A17 CYS 200 HB3 0.20 0.09 -0.02 -0.04 2.97 3.21 2jm1A17 PHE 201 H 0.18 0.33 -0.03 -0.55 8.34 8.27 2jm1A17 PHE 201 HA -0.05 0.05 0.34 -0.75 4.62 4.20 2jm1A17 PHE 201 HB2 -0.29 -0.08 0.01 -0.04 3.15 2.75 2jm1A17 PHE 201 HB3 -0.88 0.10 0.01 -0.04 3.06 2.25 2jm1A17 PHE 201 HD2 -0.12 -0.03 -0.12 -0.04 7.28 6.97 2jm1A17 PHE 201 HE2 0.07 0.14 0.04 -0.04 7.38 7.59 2jm1A17 PHE 201 HZ 0.09 0.01 0.02 -0.04 7.32 7.39 2jm1A17 LYS 202 H 0.04 0.42 -0.30 -0.55 8.42 8.03 2jm1A17 LYS 202 HA 0.02 0.09 0.56 -0.75 4.32 4.23 2jm1A17 LYS 202 HB2 0.06 0.10 0.16 -0.04 1.87 2.14 2jm1A17 LYS 202 HB3 0.06 -0.01 -0.00 -0.04 1.79 1.80 2jm1A17 LYS 202 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 2jm1A17 LYS 202 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2jm1A17 LYS 202 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2jm1A17 LYS 202 HD3 0.04 0.00 -0.10 -0.04 1.68 1.59 2jm1A17 LYS 202 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2jm1A17 LYS 202 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2jm1A17 TYR 203 H 0.20 0.38 -0.21 -0.55 8.29 8.11 2jm1A17 TYR 203 HA 0.03 -0.01 0.46 -0.75 4.56 4.28 2jm1A17 TYR 203 HB2 0.05 -0.01 0.21 -0.04 3.06 3.27 2jm1A17 TYR 203 HB3 0.09 -0.01 0.24 -0.04 2.98 3.26 2jm1A17 TYR 203 HD2 0.07 -0.04 0.02 -0.04 7.15 7.16 2jm1A17 TYR 203 HE2 0.05 0.09 0.05 -0.04 6.85 7.01 2jm1A17 TYR 204 H 0.14 0.67 -0.21 -0.55 8.29 8.34 2jm1A17 TYR 204 HA -0.23 -0.01 0.30 -0.75 4.56 3.86 2jm1A17 TYR 204 HB2 -0.14 0.16 0.07 -0.04 3.06 3.11 2jm1A17 TYR 204 HB3 -0.32 0.04 -0.01 -0.04 2.98 2.64 2jm1A17 TYR 204 HD2 -0.20 0.03 -0.13 -0.04 7.15 6.80 2jm1A17 TYR 204 HE2 -0.07 -0.11 -0.14 -0.04 6.85 6.48 2jm1A17 MET 205 H -0.08 0.18 -0.37 -0.55 8.47 7.65 2jm1A17 MET 205 HA -0.19 0.14 0.74 -0.75 4.52 4.46 2jm1A17 MET 205 HB2 -0.09 -0.04 0.04 -0.04 2.15 2.01 2jm1A17 MET 205 HB3 -0.17 -0.05 0.04 -0.04 2.03 1.81 2jm1A17 MET 205 HG2 -0.06 0.14 0.24 -0.04 2.63 2.91 2jm1A17 MET 205 HG3 -0.04 0.06 -0.06 -0.04 2.56 2.49 2jm1A17 MET 205 HE3 0.04 -0.02 0.01 -0.04 2.10 2.08 2jm1A17 SER 206 H -0.04 0.69 0.13 -0.55 8.46 8.70 2jm1A17 SER 206 HA -0.02 -0.04 0.40 -0.75 4.49 4.08 2jm1A17 SER 206 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 2jm1A17 SER 206 HB3 0.09 -0.06 0.07 -0.04 3.93 3.99 2jm1A17 ASP 207 H -0.18 0.38 -0.25 -0.55 8.40 7.81 2jm1A17 ASP 207 HA -0.05 0.03 0.72 -0.75 4.63 4.57 2jm1A17 ASP 207 HB2 -0.44 -0.07 0.11 -0.04 2.71 2.26 2jm1A17 ASP 207 HB3 -0.60 0.05 -0.02 -0.04 2.70 2.08 2jm1A17 ASP 208 H -0.07 0.07 0.16 -0.55 8.40 8.01 2jm1A17 ASP 208 HA -0.14 0.21 0.84 -0.75 4.63 4.79 2jm1A17 ASP 208 HB2 -0.05 -0.07 0.09 -0.04 2.71 2.64 2jm1A17 ASP 208 HB3 -0.07 0.03 0.02 -0.04 2.70 2.65 2jm1A17 ILE 209 H -0.12 0.16 0.15 -0.55 8.25 7.89 2jm1A17 ILE 209 HA -0.06 0.14 0.78 -0.75 4.18 4.29 2jm1A17 ILE 209 HB -0.10 0.03 0.06 -0.04 1.89 1.84 2jm1A17 ILE 209 HG12 -0.19 0.09 -0.18 -0.04 1.49 1.17 2jm1A17 ILE 209 HG13 -0.15 -0.04 -0.06 -0.04 1.21 0.93 2jm1A17 ILE 209 HG23 -0.05 0.04 0.00 -0.04 0.93 0.89 2jm1A17 ILE 209 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.55 2jm1A17 SER 210 H -0.03 0.03 0.09 -0.55 8.46 8.01 2jm1A17 SER 210 HA -0.03 0.20 0.65 -0.75 4.49 4.56 2jm1A17 SER 210 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2jm1A17 SER 210 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2jm1A17 ARG 211 H -0.02 0.16 0.12 -0.55 8.46 8.17 2jm1A17 ARG 211 HA -0.02 0.38 0.94 -0.75 4.34 4.89 2jm1A17 ARG 211 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 2jm1A17 ARG 211 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 2jm1A17 ARG 211 HG2 -0.03 0.12 -0.18 -0.04 1.67 1.53 2jm1A17 ARG 211 HG3 -0.03 -0.02 -0.14 -0.04 1.67 1.43 2jm1A17 ARG 211 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2jm1A17 ARG 211 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.08 2jm1A17 ASP 212 H -0.01 0.55 0.03 -0.55 8.40 8.42 2jm1A17 ASP 212 HA -0.00 0.08 0.27 -0.75 4.63 4.22 2jm1A17 ASP 212 HB2 0.00 0.06 -0.21 -0.04 2.71 2.52 2jm1A17 ASP 212 HB3 0.00 -0.15 -0.12 -0.04 2.70 2.40 2jm1A17 SER 213 H -0.00 0.13 0.13 -0.55 8.46 8.17 2jm1A17 SER 213 HA -0.01 0.12 0.39 -0.75 4.49 4.23 2jm1A17 SER 213 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2jm1A17 SER 213 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 2jm1A17 ASP 214 H -0.00 -0.05 -0.51 -0.55 8.40 7.28 2jm1A17 ASP 214 HA -0.01 0.21 0.66 -0.75 4.63 4.74 2jm1A17 ASP 214 HB2 -0.00 -0.07 -0.02 -0.04 2.71 2.58 2jm1A17 ASP 214 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 2jm1A17 GLY 215 H -0.01 0.52 -0.51 -0.55 8.43 7.89 2jm1A17 GLY 215 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 2jm1A17 GLY 215 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 2jm1A17 MET 216 H -0.01 -0.09 -0.39 -0.55 8.47 7.43 2jm1A17 MET 216 HA -0.03 0.30 0.77 -0.75 4.52 4.81 2jm1A17 MET 216 HB2 0.00 -0.15 -0.13 -0.04 2.15 1.83 2jm1A17 MET 216 HB3 0.01 -0.01 0.00 -0.04 2.03 2.00 2jm1A17 MET 216 HG2 -0.00 0.04 0.05 -0.04 2.63 2.67 2jm1A17 MET 216 HG3 -0.04 0.18 -0.16 -0.04 2.56 2.49 2jm1A17 MET 216 HE3 0.12 -0.01 -0.03 -0.04 2.10 2.14 2jm1A17 ASP 217 H 0.00 0.25 0.14 -0.55 8.40 8.25 2jm1A17 ASP 217 HA -0.02 0.25 0.89 -0.75 4.63 5.00 2jm1A17 ASP 217 HB2 -0.01 0.08 0.26 -0.04 2.71 3.00 2jm1A17 ASP 217 HB3 -0.03 -0.07 0.06 -0.04 2.70 2.62 2jm1A17 GLU 218 H -0.01 0.29 0.03 -0.55 8.60 8.37 2jm1A17 GLU 218 HA 0.01 0.19 0.78 -0.75 4.29 4.52 2jm1A17 GLU 218 HB2 0.00 -0.09 -0.09 -0.04 2.09 1.87 2jm1A17 GLU 218 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2jm1A17 GLU 218 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2jm1A17 GLU 218 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2jm1A17 GLN 219 H -0.01 0.16 -0.31 -0.55 8.47 7.76 2jm1A17 GLN 219 HA 0.03 0.15 0.75 -0.75 4.36 4.54 2jm1A17 GLN 219 HB2 0.02 0.02 -0.05 -0.04 2.15 2.10 2jm1A17 GLN 219 HB3 -0.01 -0.04 -0.18 -0.04 2.02 1.75 2jm1A17 GLN 219 HG2 0.02 0.15 -0.15 -0.04 2.40 2.37 2jm1A17 GLN 219 HG3 -0.04 0.07 -0.07 -0.04 2.39 2.31 2jm1A17 GLN 219 HE21 -0.02 0.17 -0.23 -0.04 6.97 6.85 2jm1A17 GLN 219 HE22 -0.05 -0.03 -0.12 -0.04 7.69 7.45 2jm1A17 CYS 220 H 0.08 -0.00 0.07 -0.55 8.50 8.09 2jm1A17 CYS 220 HA 0.04 0.28 0.66 -0.75 4.58 4.81 2jm1A17 CYS 220 HB2 0.16 0.08 0.12 -0.04 2.97 3.29 2jm1A17 CYS 220 HB3 0.20 -0.22 0.19 -0.04 2.97 3.10 2jm1A17 ARG 221 H -0.34 0.09 0.15 -0.55 8.46 7.81 2jm1A17 ARG 221 HA 0.14 0.30 0.72 -0.75 4.34 4.74 2jm1A17 ARG 221 HB2 -0.68 0.05 0.01 -0.04 1.90 1.24 2jm1A17 ARG 221 HB3 -0.62 -0.06 0.11 -0.04 1.80 1.18 2jm1A17 ARG 221 HG2 -0.07 -0.00 0.02 -0.04 1.67 1.58 2jm1A17 ARG 221 HG3 0.11 0.01 0.08 -0.04 1.67 1.83 2jm1A17 ARG 221 HD2 0.09 0.07 -0.00 -0.04 3.22 3.33 2jm1A17 ARG 221 HD3 -0.09 -0.02 -0.09 -0.04 3.22 2.98 2jm1A17 TRP 222 H 0.38 -0.13 -0.44 -0.55 7.97 7.23 2jm1A17 TRP 222 HA 0.09 0.22 0.64 -0.75 4.62 4.81 2jm1A17 TRP 222 HB2 0.29 -0.10 -0.27 -0.04 3.23 3.11 2jm1A17 TRP 222 HB3 0.09 -0.03 0.03 -0.04 3.23 3.28 2jm1A17 TRP 222 HD1 -0.06 -0.01 -0.03 -0.04 7.22 7.08 2jm1A17 TRP 222 HE1 -0.18 0.01 -0.09 -0.04 10.20 9.90 2jm1A17 TRP 222 HE3 -0.43 -0.12 -0.10 -0.04 7.59 6.90 2jm1A17 TRP 222 HZ2 -0.19 0.02 -0.06 -0.04 7.44 7.17 2jm1A17 TRP 222 HZ3 -3.12 -0.01 -0.08 -0.04 7.13 3.88 2jm1A17 TRP 222 HH2 -0.50 0.04 -0.06 -0.04 7.19 6.64 2jm1A17 CYS 223 H 0.39 -0.06 0.08 -0.55 8.50 8.37 2jm1A17 CYS 223 HA 0.29 0.21 0.66 -0.75 4.58 4.98 2jm1A17 CYS 223 HB2 0.16 0.13 -0.03 -0.04 2.97 3.19 2jm1A17 CYS 223 HB3 0.12 0.02 -0.01 -0.04 2.97 3.06 2jm1A17 ALA 224 H 0.30 -0.25 -0.14 -0.55 8.40 7.77 2jm1A17 ALA 224 HA 0.13 0.03 0.27 -0.75 4.34 4.02 2jm1A17 ALA 224 HB3 0.01 0.09 -0.10 -0.04 1.41 1.37 2jm1A17 GLU 225 H 0.16 -0.23 -0.00 -0.55 8.60 7.99 2jm1A17 GLU 225 HA 0.18 0.34 0.86 -0.75 4.29 4.91 2jm1A17 GLU 225 HB2 0.13 -0.23 0.11 -0.04 2.09 2.05 2jm1A17 GLU 225 HB3 0.10 0.08 -0.03 -0.04 1.99 2.10 2jm1A17 GLU 225 HG2 0.22 -0.00 -0.65 -0.04 2.34 1.86 2jm1A17 GLU 225 HG3 0.10 -0.02 -0.12 -0.04 2.34 2.26 2jm1A17 GLY 226 H 0.10 -0.03 0.15 -0.55 8.43 8.09 2jm1A17 GLY 226 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 2jm1A17 GLY 226 HA3 0.05 0.29 0.93 -0.51 4.01 4.77 2jm1A17 GLY 227 H 0.03 0.18 0.13 -0.55 8.43 8.23 2jm1A17 GLY 227 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2jm1A17 GLY 227 HA3 0.03 0.07 0.60 -0.51 4.01 4.20 2jm1A17 ASN 228 H 0.02 0.10 0.17 -0.55 8.53 8.27 2jm1A17 ASN 228 HA 0.01 0.09 0.50 -0.75 4.76 4.61 2jm1A17 ASN 228 HB2 0.02 -0.12 0.23 -0.04 2.88 2.97 2jm1A17 ASN 228 HB3 0.00 0.08 0.05 -0.04 2.79 2.89 2jm1A17 ASN 228 HD21 0.00 0.06 0.03 -0.04 7.03 7.08 2jm1A17 ASN 228 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2jm1A17 LEU 229 H 0.02 0.19 0.21 -0.55 8.37 8.25 2jm1A17 LEU 229 HA 0.07 0.10 1.01 -0.75 4.35 4.79 2jm1A17 LEU 229 HB2 0.04 -0.03 -0.12 -0.04 1.64 1.49 2jm1A17 LEU 229 HB3 0.08 0.04 -0.27 -0.04 1.64 1.45 2jm1A17 LEU 229 HG 0.05 0.12 -0.85 -0.04 1.64 0.91 2jm1A17 LEU 229 HD13 0.04 -0.08 -0.32 -0.04 0.93 0.53 2jm1A17 LEU 229 HD23 0.09 -0.05 -0.57 -0.04 0.89 0.31 2jm1A17 ILE 230 H 0.11 0.56 0.13 -0.55 8.25 8.50 2jm1A17 ILE 230 HA -0.09 0.20 0.86 -0.75 4.18 4.40 2jm1A17 ILE 230 HB -0.11 -0.18 0.13 -0.04 1.89 1.69 2jm1A17 ILE 230 HG12 -0.21 0.12 -0.15 -0.04 1.49 1.21 2jm1A17 ILE 230 HG13 -0.07 -0.10 -0.42 -0.04 1.21 0.58 2jm1A17 ILE 230 HG23 -0.95 0.04 -0.12 -0.04 0.93 -0.13 2jm1A17 ILE 230 HD13 -0.27 -0.00 -0.07 -0.04 0.88 0.50 2jm1A17 CYS 231 H 0.01 0.18 0.03 -0.55 8.50 8.18 2jm1A17 CYS 231 HA 0.12 0.02 0.37 -0.75 4.58 4.34 2jm1A17 CYS 231 HB2 0.03 -0.00 0.09 -0.04 2.97 3.05 2jm1A17 CYS 231 HB3 0.05 0.08 -0.04 -0.04 2.97 3.01 2jm1A17 CYS 232 H 0.16 0.40 0.36 -0.55 8.50 8.87 2jm1A17 CYS 232 HA 0.53 0.20 0.88 -0.75 4.58 5.43 2jm1A17 CYS 232 HB2 0.39 0.06 0.08 -0.04 2.97 3.46 2jm1A17 CYS 232 HB3 0.12 -0.22 0.24 -0.04 2.97 3.07 2jm1A17 ASP 233 H -0.08 0.26 0.19 -0.55 8.40 8.23 2jm1A17 ASP 233 HA -0.27 0.21 0.78 -0.75 4.63 4.60 2jm1A17 ASP 233 HB2 -0.58 -0.18 0.25 -0.04 2.71 2.17 2jm1A17 ASP 233 HB3 -0.45 0.14 0.26 -0.04 2.70 2.61 2jm1A17 PHE 234 H -0.16 -0.06 -0.39 -0.55 8.34 7.18 2jm1A17 PHE 234 HA -0.23 0.25 0.73 -0.75 4.62 4.62 2jm1A17 PHE 234 HB2 -0.42 -0.15 0.04 -0.04 3.15 2.58 2jm1A17 PHE 234 HB3 -0.37 0.06 -0.01 -0.04 3.06 2.69 2jm1A17 PHE 234 HD2 -0.58 0.03 -0.07 -0.04 7.28 6.61 2jm1A17 PHE 234 HE2 -0.34 -0.01 -0.22 -0.04 7.38 6.76 2jm1A17 PHE 234 HZ -0.06 0.03 -0.07 -0.04 7.32 7.17 2jm1A17 CYS 235 H 0.00 0.01 0.09 -0.55 8.50 8.06 2jm1A17 CYS 235 HA 0.04 0.29 0.68 -0.75 4.58 4.84 2jm1A17 CYS 235 HB2 0.03 0.12 0.07 -0.04 2.97 3.15 2jm1A17 CYS 235 HB3 -0.01 0.02 -0.03 -0.04 2.97 2.91 2jm1A17 HIS 236 H -0.18 0.02 -0.39 -0.55 8.41 7.31 2jm1A17 HIS 236 HA 0.01 0.06 0.32 -0.75 4.63 4.26 2jm1A17 HIS 236 HB2 0.00 0.12 -0.51 -0.04 3.26 2.83 2jm1A17 HIS 236 HB3 -0.00 -0.02 0.25 -0.04 3.20 3.38 2jm1A17 HIS 236 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 2jm1A17 HIS 236 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 2jm1A17 ASN 237 H 0.06 0.01 -0.03 -0.55 8.53 8.02 2jm1A17 ASN 237 HA 0.03 0.23 0.79 -0.75 4.76 5.06 2jm1A17 ASN 237 HB2 0.03 0.22 -0.35 -0.04 2.88 2.74 2jm1A17 ASN 237 HB3 0.02 -0.16 -0.10 -0.04 2.79 2.50 2jm1A17 ASN 237 HD21 -0.00 0.22 0.18 -0.04 7.03 7.39 2jm1A17 ASN 237 HD22 -0.05 -0.02 0.03 -0.04 7.74 7.66 2jm1A17 ALA 238 H -0.04 0.30 0.16 -0.55 8.40 8.27 2jm1A17 ALA 238 HA 0.24 0.37 0.85 -0.75 4.34 5.05 2jm1A17 ALA 238 HB3 0.07 0.01 -0.29 -0.04 1.41 1.15 2jm1A17 PHE 239 H 0.45 0.41 0.18 -0.55 8.34 8.82 2jm1A17 PHE 239 HA 0.24 -0.06 0.88 -0.75 4.62 4.93 2jm1A17 PHE 239 HB2 0.46 0.12 0.13 -0.04 3.15 3.81 2jm1A17 PHE 239 HB3 0.36 0.01 0.15 -0.04 3.06 3.54 2jm1A17 PHE 239 HD2 0.53 0.01 -0.01 -0.04 7.28 7.77 2jm1A17 PHE 239 HE2 0.11 0.00 -0.11 -0.04 7.38 7.34 2jm1A17 PHE 239 HZ -0.02 0.11 -0.01 -0.04 7.32 7.36 2jm1A17 CYS 240 H 0.40 0.01 0.20 -0.55 8.50 8.56 2jm1A17 CYS 240 HA 0.13 0.43 0.95 -0.75 4.58 5.33 2jm1A17 CYS 240 HB2 0.10 0.24 0.15 -0.04 2.97 3.42 2jm1A17 CYS 240 HB3 0.15 -0.12 0.03 -0.04 2.97 2.99 2jm1A17 LYS 241 H 0.06 0.48 0.26 -0.55 8.42 8.67 2jm1A17 LYS 241 HA 0.04 0.11 0.51 -0.75 4.32 4.22 2jm1A17 LYS 241 HB2 0.02 0.14 0.14 -0.04 1.87 2.13 2jm1A17 LYS 241 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2jm1A17 LYS 241 HG2 0.00 -0.07 0.06 -0.04 1.46 1.42 2jm1A17 LYS 241 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 2jm1A17 LYS 241 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 2jm1A17 LYS 241 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2jm1A17 LYS 241 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2jm1A17 LYS 241 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.86 2jm1A17 LYS 242 H 0.05 0.12 -0.02 -0.55 8.42 8.01 2jm1A17 LYS 242 HA 0.00 0.12 0.40 -0.75 4.32 4.09 2jm1A17 LYS 242 HB2 0.03 -0.06 0.05 -0.04 1.87 1.84 2jm1A17 LYS 242 HB3 0.00 0.14 0.07 -0.04 1.79 1.96 2jm1A17 LYS 242 HG2 0.02 -0.12 0.06 -0.04 1.46 1.38 2jm1A17 LYS 242 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 2jm1A17 LYS 242 HD2 -0.00 0.07 0.03 -0.04 1.69 1.75 2jm1A17 LYS 242 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2jm1A17 LYS 242 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2jm1A17 LYS 242 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2jm1A17 CYS 243 H 0.06 0.07 -0.58 -0.55 8.50 7.50 2jm1A17 CYS 243 HA -0.15 0.30 0.60 -0.75 4.58 4.57 2jm1A17 CYS 243 HB2 0.15 -0.04 0.11 -0.04 2.97 3.15 2jm1A17 CYS 243 HB3 -0.09 0.05 -0.05 -0.04 2.97 2.84 2jm1A17 ILE 244 H 0.05 0.21 -0.04 -0.55 8.25 7.93 2jm1A17 ILE 244 HA 0.06 0.06 0.44 -0.75 4.18 3.99 2jm1A17 ILE 244 HB 0.05 0.05 0.14 -0.04 1.89 2.10 2jm1A17 ILE 244 HG12 0.27 0.03 0.01 -0.04 1.49 1.76 2jm1A17 ILE 244 HG13 0.19 -0.15 0.04 -0.04 1.21 1.25 2jm1A17 ILE 244 HG23 0.08 0.09 -0.06 -0.04 0.93 1.00 2jm1A17 ILE 244 HD13 0.08 0.03 -0.01 -0.04 0.88 0.93 2jm1A17 LEU 245 H 0.00 0.37 -0.22 -0.55 8.37 7.98 2jm1A17 LEU 245 HA -0.01 -0.11 0.05 -0.75 4.35 3.54 2jm1A17 LEU 245 HB2 -0.00 0.15 0.06 -0.04 1.64 1.80 2jm1A17 LEU 245 HB3 -0.02 0.10 -0.04 -0.04 1.64 1.64 2jm1A17 LEU 245 HG -0.01 -0.15 -0.07 -0.04 1.64 1.37 2jm1A17 LEU 245 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2jm1A17 LEU 245 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2jm1A17 ARG 246 H -0.06 0.19 -0.51 -0.55 8.46 7.52 2jm1A17 ARG 246 HA -0.06 0.07 0.49 -0.75 4.34 4.09 2jm1A17 ARG 246 HB2 -0.13 0.11 0.12 -0.04 1.90 1.96 2jm1A17 ARG 246 HB3 -0.14 0.01 0.02 -0.04 1.80 1.65 2jm1A17 ARG 246 HG2 -0.07 0.07 -0.07 -0.04 1.67 1.56 2jm1A17 ARG 246 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 2jm1A17 ARG 246 HD2 -0.04 -0.12 -0.27 -0.04 3.22 2.74 2jm1A17 ARG 246 HD3 -0.05 0.28 0.06 -0.04 3.22 3.46 2jm1A17 ASN 247 H -0.09 0.15 -0.39 -0.55 8.53 7.66 2jm1A17 ASN 247 HA -0.11 0.10 0.76 -0.75 4.76 4.75 2jm1A17 ASN 247 HB2 -0.32 0.03 0.05 -0.04 2.88 2.61 2jm1A17 ASN 247 HB3 -0.03 -0.06 0.16 -0.04 2.79 2.82 2jm1A17 ASN 247 HD21 -0.50 -0.08 -0.04 -0.04 7.03 6.36 2jm1A17 ASN 247 HD22 0.14 -0.03 0.04 -0.04 7.74 7.85 2jm1A17 LEU 248 H 0.01 0.82 0.20 -0.55 8.37 8.85 2jm1A17 LEU 248 HA 0.02 0.13 0.64 -0.75 4.35 4.39 2jm1A17 LEU 248 HB2 0.05 -0.07 0.17 -0.04 1.64 1.75 2jm1A17 LEU 248 HB3 0.07 0.07 -0.18 -0.04 1.64 1.57 2jm1A17 LEU 248 HG 0.09 0.09 0.07 -0.04 1.64 1.84 2jm1A17 LEU 248 HD13 0.06 0.05 -0.20 -0.04 0.93 0.81 2jm1A17 LEU 248 HD23 0.18 -0.01 -0.03 -0.04 0.89 0.99 2jm1A17 GLY 249 H -0.00 0.32 0.07 -0.55 8.43 8.28 2jm1A17 GLY 249 HA2 -0.00 0.11 0.44 -0.51 4.01 4.04 2jm1A17 GLY 249 HA3 0.01 0.04 0.58 -0.51 4.01 4.12 2jm1A17 ARG 250 H 0.00 0.13 0.18 -0.55 8.46 8.22 2jm1A17 ARG 250 HA 0.00 0.16 0.68 -0.75 4.34 4.43 2jm1A17 ARG 250 HB2 -0.00 0.02 0.04 -0.04 1.90 1.91 2jm1A17 ARG 250 HB3 -0.00 0.03 0.07 -0.04 1.80 1.85 2jm1A17 ARG 250 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2jm1A17 ARG 250 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 2jm1A17 ARG 250 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 2jm1A17 ARG 250 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2jm1A17 LYS 251 H 0.00 0.08 0.09 -0.55 8.42 8.03 2jm1A17 LYS 251 HA -0.00 0.08 0.38 -0.75 4.32 4.03 2jm1A17 LYS 251 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 2jm1A17 LYS 251 HB3 0.01 -0.01 0.14 -0.04 1.79 1.88 2jm1A17 LYS 251 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 2jm1A17 LYS 251 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 2jm1A17 LYS 251 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2jm1A17 LYS 251 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2jm1A17 LYS 251 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2jm1A17 LYS 251 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2jm1A17 GLU 252 H 0.01 0.19 -0.18 -0.55 8.60 8.08 2jm1A17 GLU 252 HA 0.02 0.04 0.32 -0.75 4.29 3.92 2jm1A17 GLU 252 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 2jm1A17 GLU 252 HB3 0.05 0.07 -0.11 -0.04 1.99 1.96 2jm1A17 GLU 252 HG2 0.08 0.04 -0.02 -0.04 2.34 2.40 2jm1A17 GLU 252 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.31 2jm1A17 LEU 253 H -0.00 0.13 -0.76 -0.55 8.37 7.19 2jm1A17 LEU 253 HA -0.09 -0.03 0.30 -0.75 4.35 3.78 2jm1A17 LEU 253 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 2jm1A17 LEU 253 HB3 -0.04 0.11 0.07 -0.04 1.64 1.74 2jm1A17 LEU 253 HG -0.09 -0.04 0.03 -0.04 1.64 1.49 2jm1A17 LEU 253 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 2jm1A17 LEU 253 HD23 -0.09 -0.00 -0.13 -0.04 0.89 0.62 2jm1A17 SER 254 H -0.03 0.53 -0.21 -0.55 8.46 8.20 2jm1A17 SER 254 HA -0.05 0.02 0.41 -0.75 4.49 4.11 2jm1A17 SER 254 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2jm1A17 SER 254 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 2jm1A17 THR 255 H -0.02 0.24 -0.09 -0.55 8.28 7.86 2jm1A17 THR 255 HA -0.00 0.11 0.30 -0.75 4.39 4.04 2jm1A17 THR 255 HB 0.03 0.05 0.01 -0.04 4.32 4.37 2jm1A17 THR 255 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2jm1A17 ILE 256 H -0.08 0.42 -0.47 -0.55 8.25 7.56 2jm1A17 ILE 256 HA -0.10 -0.05 0.33 -0.75 4.18 3.61 2jm1A17 ILE 256 HB -0.38 0.32 0.12 -0.04 1.89 1.90 2jm1A17 ILE 256 HG12 0.04 -0.05 0.00 -0.04 1.49 1.44 2jm1A17 ILE 256 HG13 -0.04 0.26 -0.03 -0.04 1.21 1.35 2jm1A17 ILE 256 HG23 -1.84 -0.04 -0.05 -0.04 0.93 -1.04 2jm1A17 ILE 256 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.63 2jm1A17 MET 257 H -0.14 0.50 -0.41 -0.55 8.47 7.88 2jm1A17 MET 257 HA -0.11 0.06 0.67 -0.75 4.52 4.39 2jm1A17 MET 257 HB2 -0.10 0.14 0.14 -0.04 2.15 2.29 2jm1A17 MET 257 HB3 -0.07 -0.05 0.19 -0.04 2.03 2.06 2jm1A17 MET 257 HG2 -0.23 -0.03 -0.14 -0.04 2.63 2.19 2jm1A17 MET 257 HG3 -0.11 -0.03 0.01 -0.04 2.56 2.39 2jm1A17 MET 257 HE3 -0.13 0.00 0.03 -0.04 2.10 1.97 2jm1A17 ASP 258 H -0.02 0.56 -0.55 -0.55 8.40 7.84 2jm1A17 ASP 258 HA -0.00 -0.02 0.43 -0.75 4.63 4.29 2jm1A17 ASP 258 HB2 -0.02 0.04 -0.29 -0.04 2.71 2.40 2jm1A17 ASP 258 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.78 2jm1A17 GLU 259 H 0.04 -0.05 0.03 -0.55 8.60 8.08 2jm1A17 GLU 259 HA 0.04 0.23 0.95 -0.75 4.29 4.76 2jm1A17 GLU 259 HB2 0.09 0.11 -0.00 -0.04 2.09 2.25 2jm1A17 GLU 259 HB3 0.11 -0.03 0.09 -0.04 1.99 2.12 2jm1A17 GLU 259 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 2jm1A17 GLU 259 HG3 0.07 0.04 -0.08 -0.04 2.34 2.33 2jm1A17 ASN 260 H 0.08 0.05 0.09 -0.55 8.53 8.21 2jm1A17 ASN 260 HA 0.04 0.22 0.70 -0.75 4.76 4.97 2jm1A17 ASN 260 HB2 0.08 -0.00 -0.24 -0.04 2.88 2.68 2jm1A17 ASN 260 HB3 0.10 0.04 0.13 -0.04 2.79 3.01 2jm1A17 ASN 260 HD21 0.09 -0.01 0.04 -0.04 7.03 7.12 2jm1A17 ASN 260 HD22 0.06 -0.00 0.03 -0.04 7.74 7.79 2jm1A17 ASN 261 H 0.03 0.08 -0.01 -0.55 8.53 8.08 2jm1A17 ASN 261 HA -0.01 0.02 0.29 -0.75 4.76 4.31 2jm1A17 ASN 261 HB2 0.00 -0.06 -0.31 -0.04 2.88 2.47 2jm1A17 ASN 261 HB3 -0.01 0.15 0.13 -0.04 2.79 3.02 2jm1A17 ASN 261 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.98 2jm1A17 ASN 261 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2jm1A17 GLN 262 H 0.05 -0.10 -0.47 -0.55 8.47 7.40 2jm1A17 GLN 262 HA -0.26 0.01 0.51 -0.75 4.36 3.86 2jm1A17 GLN 262 HB2 -0.42 -0.01 0.04 -0.04 2.15 1.72 2jm1A17 GLN 262 HB3 -0.14 0.26 -0.14 -0.04 2.02 1.96 2jm1A17 GLN 262 HG2 0.11 -0.17 -0.04 -0.04 2.40 2.26 2jm1A17 GLN 262 HG3 0.28 -0.07 -0.00 -0.04 2.39 2.55 2jm1A17 GLN 262 HE21 0.21 -0.07 0.00 -0.04 6.97 7.07 2jm1A17 GLN 262 HE22 0.12 -0.01 0.01 -0.04 7.69 7.76 2jm1A17 TRP 263 H 0.04 0.07 0.15 -0.55 7.97 7.68 2jm1A17 TRP 263 HA 0.12 0.17 0.92 -0.75 4.62 5.08 2jm1A17 TRP 263 HB2 0.02 0.17 0.09 -0.04 3.23 3.47 2jm1A17 TRP 263 HB3 -0.01 -0.09 0.19 -0.04 3.23 3.28 2jm1A17 TRP 263 HD1 0.08 -0.03 0.10 -0.04 7.22 7.33 2jm1A17 TRP 263 HE1 0.02 -0.07 0.04 -0.04 10.20 10.14 2jm1A17 TRP 263 HE3 0.06 0.00 -0.05 -0.04 7.59 7.56 2jm1A17 TRP 263 HZ2 -0.05 -0.04 0.02 -0.04 7.44 7.32 2jm1A17 TRP 263 HZ3 0.27 0.05 -0.09 -0.04 7.13 7.32 2jm1A17 TRP 263 HH2 0.30 -0.15 0.01 -0.04 7.19 7.30 2jm1A17 TYR 264 H -0.04 0.18 0.17 -0.55 8.29 8.05 2jm1A17 TYR 264 HA -0.20 0.05 0.66 -0.75 4.56 4.32 2jm1A17 TYR 264 HB2 -0.10 0.01 0.13 -0.04 3.06 3.07 2jm1A17 TYR 264 HB3 0.02 0.07 0.02 -0.04 2.98 3.05 2jm1A17 TYR 264 HD2 -0.52 -0.02 -0.05 -0.04 7.15 6.52 2jm1A17 TYR 264 HE2 -0.60 0.04 -0.07 -0.04 6.85 6.18 2jm1A17 CYS 265 H -0.37 0.04 0.11 -0.55 8.50 7.73 2jm1A17 CYS 265 HA -1.08 0.29 0.82 -0.75 4.58 3.85 2jm1A17 CYS 265 HB2 -0.41 -0.03 0.13 -0.04 2.97 2.62 2jm1A17 CYS 265 HB3 -1.89 0.14 -0.27 -0.04 2.97 0.91 2jm1A17 TYR 266 H -0.19 0.08 0.13 -0.55 8.29 7.77 2jm1A17 TYR 266 HA -0.07 0.23 0.65 -0.75 4.56 4.61 2jm1A17 TYR 266 HB2 -0.34 -0.04 0.06 -0.04 3.06 2.70 2jm1A17 TYR 266 HB3 -0.43 0.09 0.00 -0.04 2.98 2.60 2jm1A17 TYR 266 HD2 -0.89 -0.03 -0.06 -0.04 7.15 6.13 2jm1A17 TYR 266 HE2 0.03 0.12 -0.12 -0.04 6.85 6.83 2jm1A17 ILE 267 H 0.32 -0.07 0.04 -0.55 8.25 7.99 2jm1A17 ILE 267 HA 0.07 0.33 0.45 -0.75 4.18 4.27 2jm1A17 ILE 267 HB 0.11 -0.15 0.06 -0.04 1.89 1.86 2jm1A17 ILE 267 HG12 0.41 -0.19 0.06 -0.04 1.49 1.73 2jm1A17 ILE 267 HG13 0.03 0.03 0.01 -0.04 1.21 1.24 2jm1A17 ILE 267 HG23 0.04 0.05 -0.03 -0.04 0.93 0.95 2jm1A17 ILE 267 HD13 0.08 0.08 -0.00 -0.04 0.88 0.99 2jm1A17 CYS 268 H 0.00 -0.15 -0.25 -0.55 8.50 7.55 2jm1A17 CYS 268 HA -0.08 0.07 0.31 -0.75 4.58 4.13 2jm1A17 CYS 268 HB2 -0.14 -0.15 0.06 -0.04 2.97 2.70 2jm1A17 CYS 268 HB3 -0.40 0.11 -0.04 -0.04 2.97 2.60 2jm1A17 HIS 269 H 0.18 0.13 -0.36 -0.55 8.41 7.82 2jm1A17 HIS 269 HA -0.02 0.16 0.33 -0.75 4.63 4.34 2jm1A17 HIS 269 HB2 -0.07 0.02 -0.04 -0.04 3.26 3.13 2jm1A17 HIS 269 HB3 -0.05 0.25 -0.07 -0.04 3.20 3.29 2jm1A17 HIS 269 HD2 -0.08 0.10 0.09 -0.04 6.97 7.03 2jm1A17 HIS 269 HE1 -0.98 0.02 -0.08 -0.04 7.75 6.67 2jm1A17 PRO 270 HA 0.02 0.07 0.37 -0.51 4.44 4.38 2jm1A17 PRO 270 HB2 -0.02 -0.04 0.16 -0.04 2.28 2.35 2jm1A17 PRO 270 HB3 0.02 0.09 0.07 -0.04 2.02 2.15 2jm1A17 PRO 270 HG2 -0.04 0.02 0.09 -0.04 2.03 2.05 2jm1A17 PRO 270 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2jm1A17 PRO 270 HD2 0.03 0.11 0.12 -0.04 3.68 3.90 2jm1A17 PRO 270 HD3 0.04 0.18 0.10 -0.04 3.65 3.93 2jm1A17 GLU 271 H -0.17 0.63 0.26 -0.55 8.60 8.78 2jm1A17 GLU 271 HA -0.27 0.18 0.83 -0.75 4.29 4.28 2jm1A17 GLU 271 HB2 -0.81 0.11 0.01 -0.04 2.09 1.36 2jm1A17 GLU 271 HB3 -0.30 -0.01 -0.01 -0.04 1.99 1.64 2jm1A17 GLU 271 HG2 -0.63 -0.02 -0.06 -0.04 2.34 1.58 2jm1A17 GLU 271 HG3 -0.37 -0.01 -0.00 -0.04 2.34 1.91 2jm1A17 PRO 272 HA -0.00 0.18 0.55 -0.51 4.44 4.66 2jm1A17 PRO 272 HB2 -0.00 0.00 0.13 -0.04 2.28 2.38 2jm1A17 PRO 272 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2jm1A17 PRO 272 HG2 -0.95 -0.06 -0.18 -0.04 2.03 0.80 2jm1A17 PRO 272 HG3 -0.35 0.09 -0.08 -0.04 2.03 1.64 2jm1A17 PRO 272 HD2 -0.18 0.11 0.11 -0.04 3.68 3.68 2jm1A17 PRO 272 HD3 -0.22 0.17 0.15 -0.04 3.65 3.71 2jm1A17 LEU 273 H 0.06 0.17 -0.69 -0.55 8.37 7.37 2jm1A17 LEU 273 HA 0.18 0.16 0.57 -0.75 4.35 4.51 2jm1A17 LEU 273 HB2 0.36 -0.05 0.13 -0.04 1.64 2.03 2jm1A17 LEU 273 HB3 0.68 0.08 -0.37 -0.04 1.64 1.99 2jm1A17 LEU 273 HG 0.17 0.00 -0.13 -0.04 1.64 1.64 2jm1A17 LEU 273 HD13 0.24 0.05 -0.04 -0.04 0.93 1.14 2jm1A17 LEU 273 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 2jm1A17 LEU 274 H 0.04 0.28 -0.04 -0.55 8.37 8.10 2jm1A17 LEU 274 HA 0.04 0.13 0.42 -0.75 4.35 4.18 2jm1A17 LEU 274 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 2jm1A17 LEU 274 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2jm1A17 LEU 274 HG -0.02 0.03 0.06 -0.04 1.64 1.68 2jm1A17 LEU 274 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2jm1A17 LEU 274 HD23 -0.03 -0.06 0.04 -0.04 0.89 0.79 2jm1A17 ASP 275 H 0.04 0.14 -0.11 -0.55 8.40 7.92 2jm1A17 ASP 275 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2jm1A17 ASP 275 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 2jm1A17 ASP 275 HB3 0.03 0.04 0.01 -0.04 2.70 2.73 2jm1A17 LEU 276 H 0.08 0.05 -0.45 -0.55 8.37 7.50 2jm1A17 LEU 276 HA 0.06 0.05 0.44 -0.75 4.35 4.15 2jm1A17 LEU 276 HB2 0.16 0.05 0.18 -0.04 1.64 2.00 2jm1A17 LEU 276 HB3 0.22 -0.00 0.03 -0.04 1.64 1.84 2jm1A17 LEU 276 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 2jm1A17 LEU 276 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2jm1A17 LEU 276 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.80 2jm1A17 VAL 277 H 0.11 0.55 0.04 -0.55 8.24 8.39 2jm1A17 VAL 277 HA 0.11 0.11 0.72 -0.75 4.13 4.32 2jm1A17 VAL 277 HB 0.06 -0.04 0.24 -0.04 2.12 2.34 2jm1A17 VAL 277 HG13 0.05 -0.04 0.11 -0.04 0.97 1.05 2jm1A17 VAL 277 HG23 0.10 -0.05 0.03 -0.04 0.95 0.98 2jm1A17 THR 278 H 0.05 0.89 0.04 -0.55 8.28 8.72 2jm1A17 THR 278 HA 0.04 0.02 0.46 -0.75 4.39 4.16 2jm1A17 THR 278 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 2jm1A17 THR 278 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 2jm1A17 ALA 279 H 0.05 0.63 -0.21 -0.55 8.40 8.33 2jm1A17 ALA 279 HA 0.02 -0.00 0.48 -0.75 4.34 4.09 2jm1A17 ALA 279 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 2jm1A17 CYS 280 H 0.09 0.45 -0.23 -0.55 8.50 8.26 2jm1A17 CYS 280 HA 0.14 -0.02 0.44 -0.75 4.58 4.38 2jm1A17 CYS 280 HB2 0.16 -0.16 0.21 -0.04 2.97 3.15 2jm1A17 CYS 280 HB3 0.13 0.27 0.18 -0.04 2.97 3.51 2jm1A17 ASN 281 H 0.09 0.42 -0.12 -0.55 8.53 8.37 2jm1A17 ASN 281 HA 0.12 0.02 0.37 -0.75 4.76 4.52 2jm1A17 ASN 281 HB2 0.05 0.14 0.16 -0.04 2.88 3.20 2jm1A17 ASN 281 HB3 0.05 -0.01 0.00 -0.04 2.79 2.79 2jm1A17 ASN 281 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 2jm1A17 ASN 281 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 2jm1A17 SER 282 H 0.05 0.34 -0.28 -0.55 8.46 8.03 2jm1A17 SER 282 HA 0.02 0.03 0.45 -0.75 4.49 4.24 2jm1A17 SER 282 HB2 0.01 0.09 0.20 -0.04 3.95 4.22 2jm1A17 SER 282 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 2jm1A17 VAL 283 H 0.03 0.61 -0.09 -0.55 8.24 8.23 2jm1A17 VAL 283 HA -0.13 0.06 0.52 -0.75 4.13 3.82 2jm1A17 VAL 283 HB -0.05 0.05 0.19 -0.04 2.12 2.27 2jm1A17 VAL 283 HG13 -0.23 -0.04 -0.05 -0.04 0.97 0.61 2jm1A17 VAL 283 HG23 -0.06 0.04 0.05 -0.04 0.95 0.93 2jm1A17 PHE 284 H 0.16 0.83 0.04 -0.55 8.34 8.81 2jm1A17 PHE 284 HA 0.09 0.03 0.46 -0.75 4.62 4.45 2jm1A17 PHE 284 HB2 0.03 0.25 0.09 -0.04 3.15 3.47 2jm1A17 PHE 284 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.97 2jm1A17 PHE 284 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.22 2jm1A17 PHE 284 HE2 -0.04 0.05 -0.31 -0.04 7.38 7.04 2jm1A17 PHE 284 HZ -0.19 0.23 -0.42 -0.04 7.32 6.90 2jm1A17 GLU 285 H 0.13 0.52 -0.31 -0.55 8.60 8.40 2jm1A17 GLU 285 HA 0.10 -0.02 0.39 -0.75 4.29 4.01 2jm1A17 GLU 285 HB2 0.06 0.14 0.17 -0.04 2.09 2.43 2jm1A17 GLU 285 HB3 0.04 0.11 0.15 -0.04 1.99 2.25 2jm1A17 GLU 285 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2jm1A17 GLU 285 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.15 2jm1A17 ASN 286 H 0.03 0.35 -0.42 -0.55 8.53 7.94 2jm1A17 ASN 286 HA 0.05 -0.03 0.35 -0.75 4.76 4.38 2jm1A17 ASN 286 HB2 -0.21 0.28 0.12 -0.04 2.88 3.03 2jm1A17 ASN 286 HB3 -0.19 -0.04 -0.03 -0.04 2.79 2.49 2jm1A17 ASN 286 HD21 -0.22 -0.01 0.01 -0.04 7.03 6.77 2jm1A17 ASN 286 HD22 -0.10 -0.01 0.02 -0.04 7.74 7.62 2jm1A17 LEU 287 H 0.25 0.40 -0.55 -0.55 8.37 7.92 2jm1A17 LEU 287 HA 0.25 -0.03 0.32 -0.75 4.35 4.14 2jm1A17 LEU 287 HB2 0.31 0.03 0.19 -0.04 1.64 2.13 2jm1A17 LEU 287 HB3 0.22 0.01 0.08 -0.04 1.64 1.90 2jm1A17 LEU 287 HG 0.17 0.06 0.08 -0.04 1.64 1.91 2jm1A17 LEU 287 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2jm1A17 LEU 287 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 2jm1A17 GLU 288 H 0.13 0.41 -0.17 -0.55 8.60 8.43 2jm1A17 GLU 288 HA 0.05 0.02 0.42 -0.75 4.29 4.02 2jm1A17 GLU 288 HB2 0.07 0.22 0.21 -0.04 2.09 2.55 2jm1A17 GLU 288 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.95 2jm1A17 GLU 288 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 2jm1A17 GLU 288 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 2jm1A17 GLN 289 H 0.08 0.31 -0.17 -0.55 8.47 8.15 2jm1A17 GLN 289 HA 0.04 -0.01 0.40 -0.75 4.36 4.03 2jm1A17 GLN 289 HB2 0.05 -0.00 0.13 -0.04 2.15 2.29 2jm1A17 GLN 289 HB3 0.08 0.12 0.08 -0.04 2.02 2.26 2jm1A17 GLN 289 HG2 0.04 -0.02 0.01 -0.04 2.40 2.40 2jm1A17 GLN 289 HG3 0.03 -0.03 0.05 -0.04 2.39 2.40 2jm1A17 GLN 289 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 2jm1A17 GLN 289 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 2jm1A17 LEU 290 H 0.13 0.56 -0.22 -0.55 8.37 8.29 2jm1A17 LEU 290 HA 0.07 0.13 0.24 -0.75 4.35 4.03 2jm1A17 LEU 290 HB2 0.17 0.06 0.06 -0.04 1.64 1.89 2jm1A17 LEU 290 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 2jm1A17 LEU 290 HG -0.03 -0.03 -0.06 -0.04 1.64 1.47 2jm1A17 LEU 290 HD13 0.15 0.00 0.01 -0.04 0.93 1.05 2jm1A17 LEU 290 HD23 -0.42 -0.02 -0.13 -0.04 0.89 0.28 2jm1A17 LEU 291 H 0.02 0.42 -0.31 -0.55 8.37 7.95 2jm1A17 LEU 291 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2jm1A17 LEU 291 HB2 0.01 0.26 0.19 -0.04 1.64 2.06 2jm1A17 LEU 291 HB3 0.00 -0.07 0.02 -0.04 1.64 1.56 2jm1A17 LEU 291 HG -0.01 0.07 0.08 -0.04 1.64 1.74 2jm1A17 LEU 291 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 2jm1A17 LEU 291 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 2jm1A17 GLN 292 H 0.02 0.32 -0.31 -0.55 8.47 7.95 2jm1A17 GLN 292 HA 0.01 0.07 0.72 -0.75 4.36 4.40 2jm1A17 GLN 292 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2jm1A17 GLN 292 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 2jm1A17 GLN 292 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2jm1A17 GLN 292 HG3 0.01 0.00 -0.07 -0.04 2.39 2.30 2jm1A17 GLN 292 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2jm1A17 GLN 292 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2jm1A17 GLN 293 H 0.03 0.89 0.08 -0.55 8.47 8.92 2jm1A17 GLN 293 HA 0.02 0.08 0.78 -0.75 4.36 4.49 2jm1A17 GLN 293 HB2 0.02 -0.07 0.03 -0.04 2.15 2.09 2jm1A17 GLN 293 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 2jm1A17 GLN 293 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 2jm1A17 GLN 293 HG3 0.03 0.04 -0.03 -0.04 2.39 2.39 2jm1A17 GLN 293 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2jm1A17 GLN 293 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2jm1A17 ASN 294 H 0.01 0.14 -0.25 -0.55 8.53 7.88 2jm1A17 ASN 294 HA 0.02 0.16 0.85 -0.75 4.76 5.03 2jm1A17 ASN 294 HB2 -0.00 0.31 -0.01 -0.04 2.88 3.14 2jm1A17 ASN 294 HB3 -0.00 -0.18 0.03 -0.04 2.79 2.60 2jm1A17 ASN 294 HD21 -0.03 0.07 -0.13 -0.04 7.03 6.90 2jm1A17 ASN 294 HD22 -0.06 -0.15 -0.07 -0.04 7.74 7.43 2jm1A17 LYS 295 H 0.00 0.09 0.09 -0.55 8.42 8.06 2jm1A17 LYS 295 HA 0.00 -0.01 0.34 -0.75 4.32 3.90 2jm1A17 LYS 295 HB2 0.01 -0.04 -0.15 -0.04 1.87 1.65 2jm1A17 LYS 295 HB3 0.01 0.24 -0.01 -0.04 1.79 2.00 2jm1A17 LYS 295 HG2 0.00 -0.02 0.11 -0.04 1.46 1.51 2jm1A17 LYS 295 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2jm1A17 LYS 295 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 2jm1A17 LYS 295 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2jm1A17 LYS 295 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 2jm1A17 LYS 295 HE3 0.01 -0.03 0.08 -0.04 2.99 3.01 2jm1A17 LYS 296 H -0.00 0.11 -0.12 -0.55 8.42 7.84 2jm1A17 LYS 296 HA -0.00 0.28 0.69 -0.75 4.32 4.53 2jm1A17 LYS 296 HB2 -0.01 0.07 -0.22 -0.04 1.87 1.67 2jm1A17 LYS 296 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.73 2jm1A17 LYS 296 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 2jm1A17 LYS 296 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2jm1A17 LYS 296 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2jm1A17 LYS 296 HD3 -0.01 0.13 -0.01 -0.04 1.68 1.75 2jm1A17 LYS 296 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 2jm1A17 LYS 296 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86