============================================================================= 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 -14.636 14.600 -3.158 -99.200 -91.000 HIS 25 0.900 -19.545 4.638 2.299 -99.200 -91.000 PHE 26 1.000 -13.250 7.185 7.213 -99.200 -91.000 TYR 32 0.840 -7.251 -4.212 9.193 -99.200 -91.000 HIS 34 0.900 2.601 -4.078 3.730 -99.200 -91.000 PHE 46 1.000 -3.169 -6.031 9.351 -99.200 -91.000 TYR 48 0.840 -4.043 -12.746 -0.677 -99.200 -91.000 TYR 49 0.840 1.835 -9.190 3.658 -99.200 -91.000 TRP 67 1.040 2.185 -2.366 -0.323 -99.200 -91.000 TRP6 67 1.020 3.796 -0.762 -1.073 -99.200 -91.000 PHE 79 1.000 20.674 -2.794 -1.706 -99.200 -91.000 HIS 81 0.900 18.862 -11.406 1.367 -99.200 -91.000 PHE 84 1.000 7.725 -4.601 -2.548 -99.200 -91.000 TRP 108 1.040 14.492 -1.451 -7.069 -99.200 -91.000 TRP6 108 1.020 12.823 -2.915 -6.171 -99.200 -91.000 TYR 109 0.840 18.980 0.701 -1.112 -99.200 -91.000 TYR 111 0.840 7.699 0.218 -2.944 -99.200 -91.000 HIS 114 0.900 15.897 2.682 1.443 -99.200 -91.000 PHE 129 1.000 -5.657 3.456 9.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm1A21 GLY 156 HA2 0.02 -0.03 0.14 -0.51 4.01 3.62 2jm1A21 GLY 156 HA3 0.02 -0.07 0.21 -0.51 4.01 3.66 2jm1A21 ALA 157 H 0.01 0.07 0.08 -0.55 8.40 8.01 2jm1A21 ALA 157 HA 0.00 0.26 0.82 -0.75 4.34 4.67 2jm1A21 ALA 157 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.30 2jm1A21 MET 158 H -0.00 0.06 -0.01 -0.55 8.47 7.96 2jm1A21 MET 158 HA 0.00 0.21 0.83 -0.75 4.52 4.80 2jm1A21 MET 158 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 2jm1A21 MET 158 HB3 -0.00 0.02 0.01 -0.04 2.03 2.01 2jm1A21 MET 158 HG2 0.00 0.03 -0.74 -0.04 2.63 1.88 2jm1A21 MET 158 HG3 0.00 0.00 -0.11 -0.04 2.56 2.41 2jm1A21 MET 158 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.01 2jm1A21 LYS 159 H -0.01 0.20 0.07 -0.55 8.42 8.13 2jm1A21 LYS 159 HA -0.02 0.14 0.86 -0.75 4.32 4.54 2jm1A21 LYS 159 HB2 -0.01 0.03 -0.15 -0.04 1.87 1.69 2jm1A21 LYS 159 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 2jm1A21 LYS 159 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 2jm1A21 LYS 159 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2jm1A21 LYS 159 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2jm1A21 LYS 159 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2jm1A21 LYS 159 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2jm1A21 LYS 159 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2jm1A21 ARG 160 H -0.04 0.13 0.05 -0.55 8.46 8.04 2jm1A21 ARG 160 HA -0.05 -0.05 0.34 -0.75 4.34 3.82 2jm1A21 ARG 160 HB2 -0.03 0.07 -0.47 -0.04 1.90 1.44 2jm1A21 ARG 160 HB3 -0.03 0.07 0.19 -0.04 1.80 1.99 2jm1A21 ARG 160 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.54 2jm1A21 ARG 160 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 2jm1A21 ARG 160 HD2 -0.04 0.06 0.03 -0.04 3.22 3.23 2jm1A21 ARG 160 HD3 -0.07 -0.07 0.03 -0.04 3.22 3.08 2jm1A21 GLY 161 H -0.03 -0.00 -0.04 -0.55 8.43 7.81 2jm1A21 GLY 161 HA2 -0.01 0.27 0.74 -0.51 4.01 4.50 2jm1A21 GLY 161 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.75 2jm1A21 GLU 162 H -0.01 0.07 -0.00 -0.55 8.60 8.11 2jm1A21 GLU 162 HA -0.01 0.28 0.80 -0.75 4.29 4.61 2jm1A21 GLU 162 HB2 0.00 -0.00 -0.05 -0.04 2.09 1.99 2jm1A21 GLU 162 HB3 -0.00 -0.02 0.18 -0.04 1.99 2.11 2jm1A21 GLU 162 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2jm1A21 GLU 162 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 2jm1A21 ASP 163 H -0.03 0.25 -0.29 -0.55 8.40 7.78 2jm1A21 ASP 163 HA -0.04 0.15 0.90 -0.75 4.63 4.89 2jm1A21 ASP 163 HB2 -0.07 -0.01 0.07 -0.04 2.71 2.65 2jm1A21 ASP 163 HB3 -0.08 -0.07 -0.04 -0.04 2.70 2.47 2jm1A21 GLY 164 H -0.02 0.12 0.08 -0.55 8.43 8.06 2jm1A21 GLY 164 HA2 -0.01 0.20 0.58 -0.51 4.01 4.27 2jm1A21 GLY 164 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2jm1A21 LEU 165 H -0.00 0.07 0.02 -0.55 8.37 7.91 2jm1A21 LEU 165 HA 0.02 0.28 0.79 -0.75 4.35 4.68 2jm1A21 LEU 165 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.54 2jm1A21 LEU 165 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 2jm1A21 LEU 165 HG 0.02 0.03 0.07 -0.04 1.64 1.71 2jm1A21 LEU 165 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 2jm1A21 LEU 165 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2jm1A21 HIS 166 H 0.03 0.12 -0.45 -0.55 8.41 7.57 2jm1A21 HIS 166 HA -0.05 -0.00 0.23 -0.75 4.63 4.06 2jm1A21 HIS 166 HB2 -0.03 -0.03 -0.27 -0.04 3.26 2.90 2jm1A21 HIS 166 HB3 -0.03 0.16 0.08 -0.04 3.20 3.37 2jm1A21 HIS 166 HD2 -0.05 0.09 -0.18 -0.04 6.97 6.78 2jm1A21 HIS 166 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2jm1A21 GLY 167 H 0.01 -0.10 -0.12 -0.55 8.43 7.67 2jm1A21 GLY 167 HA2 -0.04 0.09 0.36 -0.51 4.01 3.91 2jm1A21 GLY 167 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.68 2jm1A21 ILE 168 H -0.08 0.15 0.20 -0.55 8.25 7.97 2jm1A21 ILE 168 HA -0.10 0.16 0.86 -0.75 4.18 4.34 2jm1A21 ILE 168 HB -0.10 -0.02 0.03 -0.04 1.89 1.76 2jm1A21 ILE 168 HG12 -0.16 -0.04 -0.09 -0.04 1.49 1.15 2jm1A21 ILE 168 HG13 -0.12 0.17 -0.59 -0.04 1.21 0.63 2jm1A21 ILE 168 HG23 -0.08 -0.03 -0.10 -0.04 0.93 0.69 2jm1A21 ILE 168 HD13 -0.26 -0.01 -0.01 -0.04 0.88 0.56 2jm1A21 VAL 169 H -0.10 0.17 0.10 -0.55 8.24 7.85 2jm1A21 VAL 169 HA -0.10 0.16 0.80 -0.75 4.13 4.24 2jm1A21 VAL 169 HB -0.03 0.01 0.13 -0.04 2.12 2.19 2jm1A21 VAL 169 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2jm1A21 VAL 169 HG23 -0.27 0.01 -0.13 -0.04 0.95 0.52 2jm1A21 SER 170 H -0.05 0.27 0.14 -0.55 8.46 8.27 2jm1A21 SER 170 HA -0.02 0.12 0.78 -0.75 4.49 4.61 2jm1A21 SER 170 HB2 -0.04 0.02 -0.22 -0.04 3.95 3.67 2jm1A21 SER 170 HB3 -0.05 0.03 -0.37 -0.04 3.93 3.50 2jm1A21 CYS 171 H -0.02 0.59 0.18 -0.55 8.50 8.70 2jm1A21 CYS 171 HA 0.01 0.21 0.69 -0.75 4.58 4.74 2jm1A21 CYS 171 HB2 0.03 0.07 -0.03 -0.04 2.97 3.00 2jm1A21 CYS 171 HB3 -0.01 -0.05 0.14 -0.04 2.97 3.01 2jm1A21 THR 172 H -0.06 0.34 0.23 -0.55 8.28 8.23 2jm1A21 THR 172 HA -0.22 0.21 0.51 -0.75 4.39 4.13 2jm1A21 THR 172 HB -0.16 0.07 0.12 -0.04 4.32 4.30 2jm1A21 THR 172 HG23 -0.56 -0.01 0.02 -0.04 1.22 0.63 2jm1A21 ALA 173 H -0.27 0.06 0.01 -0.55 8.40 7.65 2jm1A21 ALA 173 HA -0.46 0.06 0.34 -0.75 4.34 3.53 2jm1A21 ALA 173 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.21 2jm1A21 CYS 174 H -0.08 -0.12 -0.42 -0.55 8.50 7.33 2jm1A21 CYS 174 HA -0.03 0.18 0.62 -0.75 4.58 4.60 2jm1A21 CYS 174 HB2 -0.01 -0.10 0.01 -0.04 2.97 2.83 2jm1A21 CYS 174 HB3 -0.01 0.09 -0.08 -0.04 2.97 2.93 2jm1A21 GLY 175 H -0.09 0.20 -0.13 -0.55 8.43 7.87 2jm1A21 GLY 175 HA2 -0.08 0.08 0.33 -0.51 4.01 3.82 2jm1A21 GLY 175 HA3 -0.07 0.12 0.55 -0.51 4.01 4.09 2jm1A21 GLN 176 H -0.04 0.04 0.10 -0.55 8.47 8.03 2jm1A21 GLN 176 HA -0.02 0.15 0.60 -0.75 4.36 4.34 2jm1A21 GLN 176 HB2 -0.01 -0.13 -0.29 -0.04 2.15 1.68 2jm1A21 GLN 176 HB3 -0.01 0.08 -0.07 -0.04 2.02 1.98 2jm1A21 GLN 176 HG2 -0.02 0.01 0.15 -0.04 2.40 2.50 2jm1A21 GLN 176 HG3 -0.02 0.17 -0.44 -0.04 2.39 2.06 2jm1A21 GLN 176 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2jm1A21 GLN 176 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2jm1A21 GLN 177 H -0.01 0.15 0.13 -0.55 8.47 8.19 2jm1A21 GLN 177 HA -0.01 0.19 0.71 -0.75 4.36 4.49 2jm1A21 GLN 177 HB2 0.01 -0.05 0.15 -0.04 2.15 2.21 2jm1A21 GLN 177 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2jm1A21 GLN 177 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.32 2jm1A21 GLN 177 HG3 -0.02 -0.03 0.09 -0.04 2.39 2.38 2jm1A21 GLN 177 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 2jm1A21 GLN 177 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2jm1A21 VAL 178 H 0.01 0.21 0.11 -0.55 8.24 8.02 2jm1A21 VAL 178 HA 0.04 -0.02 0.40 -0.75 4.13 3.81 2jm1A21 VAL 178 HB 0.05 0.15 -0.00 -0.04 2.12 2.27 2jm1A21 VAL 178 HG13 0.07 -0.00 0.04 -0.04 0.97 1.03 2jm1A21 VAL 178 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2jm1A21 ASN 179 H 0.06 -0.01 0.12 -0.55 8.53 8.15 2jm1A21 ASN 179 HA 0.07 0.02 0.37 -0.75 4.76 4.46 2jm1A21 ASN 179 HB2 0.05 -0.03 0.17 -0.04 2.88 3.03 2jm1A21 ASN 179 HB3 0.06 -0.03 0.21 -0.04 2.79 2.99 2jm1A21 ASN 179 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2jm1A21 ASN 179 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2jm1A21 HIS 180 H 0.15 0.12 0.29 -0.55 8.41 8.42 2jm1A21 HIS 180 HA 0.06 0.01 0.36 -0.75 4.63 4.31 2jm1A21 HIS 180 HB2 0.03 -0.05 -0.31 -0.04 3.26 2.89 2jm1A21 HIS 180 HB3 0.03 0.04 0.01 -0.04 3.20 3.25 2jm1A21 HIS 180 HD2 0.04 0.04 -0.03 -0.04 6.97 6.96 2jm1A21 HIS 180 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 2jm1A21 PHE 181 H -0.24 0.13 0.06 -0.55 8.34 7.73 2jm1A21 PHE 181 HA -0.08 0.16 0.73 -0.75 4.62 4.68 2jm1A21 PHE 181 HB2 -0.16 -0.02 0.01 -0.04 3.15 2.94 2jm1A21 PHE 181 HB3 -0.18 0.00 0.14 -0.04 3.06 2.98 2jm1A21 PHE 181 HD2 -0.09 0.00 0.01 -0.04 7.28 7.16 2jm1A21 PHE 181 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.22 2jm1A21 PHE 181 HZ -0.04 -0.07 -0.61 -0.04 7.32 6.56 2jm1A21 GLN 182 H 0.03 0.34 -0.39 -0.55 8.47 7.90 2jm1A21 GLN 182 HA -0.10 0.01 0.38 -0.75 4.36 3.89 2jm1A21 GLN 182 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2jm1A21 GLN 182 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 2jm1A21 GLN 182 HG2 -0.05 0.22 -0.33 -0.04 2.40 2.20 2jm1A21 GLN 182 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.27 2jm1A21 GLN 182 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.85 2jm1A21 GLN 182 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 2jm1A21 LYS 183 H -0.20 0.10 0.16 -0.55 8.42 7.93 2jm1A21 LYS 183 HA -0.36 0.02 0.43 -0.75 4.32 3.65 2jm1A21 LYS 183 HB2 -0.13 0.01 0.04 -0.04 1.87 1.76 2jm1A21 LYS 183 HB3 -0.20 0.05 0.07 -0.04 1.79 1.67 2jm1A21 LYS 183 HG2 -0.09 -0.07 0.03 -0.04 1.46 1.30 2jm1A21 LYS 183 HG3 -0.07 0.04 -0.08 -0.04 1.46 1.31 2jm1A21 LYS 183 HD2 -0.09 0.09 -0.00 -0.04 1.69 1.65 2jm1A21 LYS 183 HD3 -0.08 -0.08 0.07 -0.04 1.68 1.55 2jm1A21 LYS 183 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2jm1A21 LYS 183 HE3 -0.04 0.08 -0.01 -0.04 2.99 2.99 2jm1A21 ASP 184 H -0.10 0.11 0.14 -0.55 8.40 8.00 2jm1A21 ASP 184 HA -0.09 0.02 0.28 -0.75 4.63 4.08 2jm1A21 ASP 184 HB2 -0.06 0.12 -0.54 -0.04 2.71 2.19 2jm1A21 ASP 184 HB3 -0.06 -0.00 0.18 -0.04 2.70 2.78 2jm1A21 SER 185 H -0.12 0.12 -0.43 -0.55 8.46 7.48 2jm1A21 SER 185 HA 0.04 0.14 0.74 -0.75 4.49 4.65 2jm1A21 SER 185 HB2 0.04 -0.13 0.03 -0.04 3.95 3.84 2jm1A21 SER 185 HB3 -0.03 0.05 -0.13 -0.04 3.93 3.78 2jm1A21 ILE 186 H -0.08 0.13 0.07 -0.55 8.25 7.82 2jm1A21 ILE 186 HA 0.07 -0.13 0.44 -0.75 4.18 3.80 2jm1A21 ILE 186 HB -0.33 0.07 0.07 -0.04 1.89 1.66 2jm1A21 ILE 186 HG12 -0.26 -0.03 0.05 -0.04 1.49 1.20 2jm1A21 ILE 186 HG13 -0.68 0.02 -0.17 -0.04 1.21 0.34 2jm1A21 ILE 186 HG23 -0.06 -0.01 0.04 -0.04 0.93 0.87 2jm1A21 ILE 186 HD13 -0.96 0.01 -0.10 -0.04 0.88 -0.21 2jm1A21 TYR 187 H 0.25 0.39 0.11 -0.55 8.29 8.48 2jm1A21 TYR 187 HA 0.14 0.25 0.75 -0.75 4.56 4.95 2jm1A21 TYR 187 HB2 0.15 -0.16 -0.34 -0.04 3.06 2.66 2jm1A21 TYR 187 HB3 0.02 0.06 -0.09 -0.04 2.98 2.93 2jm1A21 TYR 187 HD2 -0.83 -0.10 -0.12 -0.04 7.15 6.05 2jm1A21 TYR 187 HE2 -0.23 -0.01 0.02 -0.04 6.85 6.59 2jm1A21 ARG 188 H 0.13 0.23 0.11 -0.55 8.46 8.38 2jm1A21 ARG 188 HA 0.34 0.16 1.01 -0.75 4.34 5.09 2jm1A21 ARG 188 HB2 0.07 0.01 0.02 -0.04 1.90 1.96 2jm1A21 ARG 188 HB3 0.13 0.07 -0.03 -0.04 1.80 1.92 2jm1A21 ARG 188 HG2 0.25 0.01 -0.20 -0.04 1.67 1.69 2jm1A21 ARG 188 HG3 -0.15 -0.07 -0.25 -0.04 1.67 1.16 2jm1A21 ARG 188 HD2 -0.84 0.01 -0.10 -0.04 3.22 2.25 2jm1A21 ARG 188 HD3 -0.24 0.02 -0.07 -0.04 3.22 2.90 2jm1A21 HIS 189 H 0.34 0.93 0.31 -0.55 8.41 9.44 2jm1A21 HIS 189 HA 0.15 0.13 0.46 -0.75 4.63 4.62 2jm1A21 HIS 189 HB2 0.17 0.06 -0.00 -0.04 3.26 3.45 2jm1A21 HIS 189 HB3 -0.02 -0.24 0.02 -0.04 3.20 2.92 2jm1A21 HIS 189 HD2 0.12 -0.06 -0.06 -0.04 6.97 6.93 2jm1A21 HIS 189 HE1 -0.35 0.09 -0.05 -0.04 7.75 7.40 2jm1A21 PRO 190 HA 0.10 0.14 0.45 -0.51 4.44 4.62 2jm1A21 PRO 190 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 2jm1A21 PRO 190 HB3 0.06 0.07 0.10 -0.04 2.02 2.21 2jm1A21 PRO 190 HG2 -0.09 0.00 0.09 -0.04 2.03 2.00 2jm1A21 PRO 190 HG3 -0.16 0.11 0.08 -0.04 2.03 2.01 2jm1A21 PRO 190 HD2 -1.03 0.03 0.20 -0.04 3.68 2.85 2jm1A21 PRO 190 HD3 -0.18 0.25 0.25 -0.04 3.65 3.93 2jm1A21 SER 191 H 0.02 0.12 -0.07 -0.55 8.46 7.98 2jm1A21 SER 191 HA 0.06 0.25 0.73 -0.75 4.49 4.78 2jm1A21 SER 191 HB2 0.15 -0.02 0.05 -0.04 3.95 4.08 2jm1A21 SER 191 HB3 0.07 0.03 0.16 -0.04 3.93 4.15 2jm1A21 LEU 192 H 0.17 0.07 -0.47 -0.55 8.37 7.58 2jm1A21 LEU 192 HA -0.09 0.31 0.67 -0.75 4.35 4.49 2jm1A21 LEU 192 HB2 -0.46 -0.10 -0.10 -0.04 1.64 0.94 2jm1A21 LEU 192 HB3 -0.58 -0.01 -0.03 -0.04 1.64 0.98 2jm1A21 LEU 192 HG -0.37 -0.04 -0.54 -0.04 1.64 0.66 2jm1A21 LEU 192 HD13 -2.64 -0.03 -0.05 -0.04 0.93 -1.83 2jm1A21 LEU 192 HD23 -0.21 0.07 -0.19 -0.04 0.89 0.51 2jm1A21 GLN 193 H 0.08 0.18 -0.06 -0.55 8.47 8.13 2jm1A21 GLN 193 HA 0.08 0.05 0.32 -0.75 4.36 4.06 2jm1A21 GLN 193 HB2 0.05 0.18 -0.28 -0.04 2.15 2.06 2jm1A21 GLN 193 HB3 0.06 -0.04 0.19 -0.04 2.02 2.19 2jm1A21 GLN 193 HG2 0.04 0.01 0.00 -0.04 2.40 2.42 2jm1A21 GLN 193 HG3 0.04 -0.03 -0.19 -0.04 2.39 2.18 2jm1A21 GLN 193 HE21 0.03 0.04 -0.17 -0.04 6.97 6.83 2jm1A21 GLN 193 HE22 0.03 0.00 -0.06 -0.04 7.69 7.62 2jm1A21 VAL 194 H 0.18 0.07 -0.11 -0.55 8.24 7.82 2jm1A21 VAL 194 HA 0.18 0.20 0.81 -0.75 4.13 4.57 2jm1A21 VAL 194 HB 0.24 0.23 -0.30 -0.04 2.12 2.24 2jm1A21 VAL 194 HG13 0.32 -0.05 -0.19 -0.04 0.97 1.01 2jm1A21 VAL 194 HG23 0.35 0.03 -0.02 -0.04 0.95 1.27 2jm1A21 LEU 195 H 0.20 0.20 0.20 -0.55 8.37 8.42 2jm1A21 LEU 195 HA 0.31 0.20 0.89 -0.75 4.35 5.01 2jm1A21 LEU 195 HB2 0.18 -0.07 0.18 -0.04 1.64 1.89 2jm1A21 LEU 195 HB3 0.10 0.01 0.11 -0.04 1.64 1.82 2jm1A21 LEU 195 HG 0.29 0.16 0.12 -0.04 1.64 2.16 2jm1A21 LEU 195 HD13 -0.22 -0.00 0.03 -0.04 0.93 0.70 2jm1A21 LEU 195 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2jm1A21 ILE 196 H 0.27 0.98 0.40 -0.55 8.25 9.35 2jm1A21 ILE 196 HA 0.16 -0.06 0.76 -0.75 4.18 4.29 2jm1A21 ILE 196 HB 0.27 -0.14 0.13 -0.04 1.89 2.10 2jm1A21 ILE 196 HG12 0.40 0.06 -0.56 -0.04 1.49 1.34 2jm1A21 ILE 196 HG13 0.39 -0.03 -0.38 -0.04 1.21 1.15 2jm1A21 ILE 196 HG23 0.47 -0.02 -0.35 -0.04 0.93 0.99 2jm1A21 ILE 196 HD13 0.38 0.03 -0.31 -0.04 0.88 0.95 2jm1A21 CYS 197 H 0.17 0.10 0.18 -0.55 8.50 8.40 2jm1A21 CYS 197 HA 0.16 0.26 0.95 -0.75 4.58 5.20 2jm1A21 CYS 197 HB2 0.09 0.04 0.12 -0.04 2.97 3.18 2jm1A21 CYS 197 HB3 0.08 0.06 -0.05 -0.04 2.97 3.02 2jm1A21 LYS 198 H 0.21 0.23 0.06 -0.55 8.42 8.36 2jm1A21 LYS 198 HA 0.10 0.15 0.34 -0.75 4.32 4.16 2jm1A21 LYS 198 HB2 0.28 0.23 0.12 -0.04 1.87 2.46 2jm1A21 LYS 198 HB3 0.14 -0.10 0.10 -0.04 1.79 1.89 2jm1A21 LYS 198 HG2 0.09 -0.04 -0.15 -0.04 1.46 1.32 2jm1A21 LYS 198 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 2jm1A21 LYS 198 HD2 0.23 0.10 0.07 -0.04 1.69 2.06 2jm1A21 LYS 198 HD3 0.12 -0.03 0.00 -0.04 1.68 1.73 2jm1A21 LYS 198 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.03 2jm1A21 LYS 198 HE3 0.18 -0.03 0.01 -0.04 2.99 3.11 2jm1A21 ASN 199 H 0.10 0.06 -0.25 -0.55 8.53 7.89 2jm1A21 ASN 199 HA 0.08 0.12 0.36 -0.75 4.76 4.57 2jm1A21 ASN 199 HB2 0.07 -0.09 0.01 -0.04 2.88 2.83 2jm1A21 ASN 199 HB3 0.04 0.09 0.00 -0.04 2.79 2.87 2jm1A21 ASN 199 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2jm1A21 ASN 199 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 2jm1A21 CYS 200 H 0.14 0.21 -0.38 -0.55 8.50 7.93 2jm1A21 CYS 200 HA 0.24 0.15 0.48 -0.75 4.58 4.69 2jm1A21 CYS 200 HB2 0.20 -0.00 0.23 -0.04 2.97 3.36 2jm1A21 CYS 200 HB3 0.21 0.10 -0.02 -0.04 2.97 3.22 2jm1A21 PHE 201 H 0.19 0.36 -0.02 -0.55 8.34 8.32 2jm1A21 PHE 201 HA -0.03 0.05 0.35 -0.75 4.62 4.24 2jm1A21 PHE 201 HB2 -0.27 -0.08 0.02 -0.04 3.15 2.78 2jm1A21 PHE 201 HB3 -0.89 0.09 0.01 -0.04 3.06 2.24 2jm1A21 PHE 201 HD2 -0.12 -0.02 -0.10 -0.04 7.28 7.00 2jm1A21 PHE 201 HE2 0.08 0.12 0.04 -0.04 7.38 7.58 2jm1A21 PHE 201 HZ 0.09 0.01 0.01 -0.04 7.32 7.39 2jm1A21 LYS 202 H 0.04 0.58 -0.23 -0.55 8.42 8.26 2jm1A21 LYS 202 HA 0.01 0.08 0.53 -0.75 4.32 4.19 2jm1A21 LYS 202 HB2 0.02 0.09 0.08 -0.04 1.87 2.01 2jm1A21 LYS 202 HB3 0.07 -0.01 0.03 -0.04 1.79 1.85 2jm1A21 LYS 202 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.43 2jm1A21 LYS 202 HG3 0.04 -0.01 0.07 -0.04 1.46 1.51 2jm1A21 LYS 202 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 2jm1A21 LYS 202 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2jm1A21 LYS 202 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2jm1A21 LYS 202 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 2jm1A21 TYR 203 H 0.19 0.42 -0.20 -0.55 8.29 8.15 2jm1A21 TYR 203 HA 0.02 0.01 0.49 -0.75 4.56 4.32 2jm1A21 TYR 203 HB2 0.05 -0.04 0.18 -0.04 3.06 3.21 2jm1A21 TYR 203 HB3 0.08 0.00 0.23 -0.04 2.98 3.26 2jm1A21 TYR 203 HD2 0.07 -0.04 -0.01 -0.04 7.15 7.13 2jm1A21 TYR 203 HE2 0.05 0.09 0.02 -0.04 6.85 6.97 2jm1A21 TYR 204 H 0.14 0.76 -0.10 -0.55 8.29 8.53 2jm1A21 TYR 204 HA -0.27 0.01 0.34 -0.75 4.56 3.88 2jm1A21 TYR 204 HB2 -0.11 0.13 0.06 -0.04 3.06 3.10 2jm1A21 TYR 204 HB3 -0.33 0.01 -0.00 -0.04 2.98 2.62 2jm1A21 TYR 204 HD2 -0.22 0.01 -0.11 -0.04 7.15 6.78 2jm1A21 TYR 204 HE2 -0.10 -0.07 -0.08 -0.04 6.85 6.56 2jm1A21 MET 205 H -0.11 0.20 -0.42 -0.55 8.47 7.60 2jm1A21 MET 205 HA -0.21 0.09 0.61 -0.75 4.52 4.26 2jm1A21 MET 205 HB2 -0.23 -0.05 0.07 -0.04 2.15 1.91 2jm1A21 MET 205 HB3 -0.10 0.03 0.16 -0.04 2.03 2.08 2jm1A21 MET 205 HG2 -0.05 -0.06 -0.02 -0.04 2.63 2.46 2jm1A21 MET 205 HG3 -0.07 0.03 -0.21 -0.04 2.56 2.27 2jm1A21 MET 205 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 2jm1A21 SER 206 H -0.05 0.63 0.04 -0.55 8.46 8.53 2jm1A21 SER 206 HA -0.02 -0.07 0.37 -0.75 4.49 4.02 2jm1A21 SER 206 HB2 0.04 -0.07 0.13 -0.04 3.95 4.01 2jm1A21 SER 206 HB3 0.08 -0.00 0.22 -0.04 3.93 4.19 2jm1A21 ASP 207 H -0.20 0.44 -0.35 -0.55 8.40 7.75 2jm1A21 ASP 207 HA -0.09 0.07 0.85 -0.75 4.63 4.70 2jm1A21 ASP 207 HB2 -0.54 0.20 0.10 -0.04 2.71 2.43 2jm1A21 ASP 207 HB3 -0.25 -0.02 -0.05 -0.04 2.70 2.34 2jm1A21 ASP 208 H -0.11 0.07 0.13 -0.55 8.40 7.95 2jm1A21 ASP 208 HA -0.23 0.25 0.86 -0.75 4.63 4.76 2jm1A21 ASP 208 HB2 -0.09 -0.05 0.07 -0.04 2.71 2.60 2jm1A21 ASP 208 HB3 -0.10 -0.01 -0.07 -0.04 2.70 2.47 2jm1A21 ILE 209 H -0.19 0.19 0.15 -0.55 8.25 7.85 2jm1A21 ILE 209 HA -0.08 0.11 0.82 -0.75 4.18 4.28 2jm1A21 ILE 209 HB -0.13 0.00 0.14 -0.04 1.89 1.86 2jm1A21 ILE 209 HG12 -0.26 0.06 -0.13 -0.04 1.49 1.12 2jm1A21 ILE 209 HG13 -0.12 0.01 -0.04 -0.04 1.21 1.02 2jm1A21 ILE 209 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 2jm1A21 ILE 209 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.59 2jm1A21 SER 210 H -0.04 0.11 0.08 -0.55 8.46 8.06 2jm1A21 SER 210 HA -0.04 0.25 0.80 -0.75 4.49 4.74 2jm1A21 SER 210 HB2 -0.04 0.03 -0.16 -0.04 3.95 3.74 2jm1A21 SER 210 HB3 -0.02 0.00 -0.09 -0.04 3.93 3.78 2jm1A21 ARG 211 H -0.02 0.20 0.00 -0.55 8.46 8.09 2jm1A21 ARG 211 HA -0.01 0.21 0.19 -0.75 4.34 3.99 2jm1A21 ARG 211 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 2jm1A21 ARG 211 HB3 -0.00 0.04 -0.79 -0.04 1.80 1.01 2jm1A21 ARG 211 HG2 -0.00 -0.16 -0.14 -0.04 1.67 1.33 2jm1A21 ARG 211 HG3 -0.02 -0.07 -0.48 -0.04 1.67 1.06 2jm1A21 ARG 211 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2jm1A21 ARG 211 HD3 -0.01 0.08 -0.06 -0.04 3.22 3.19 2jm1A21 ASP 212 H -0.00 0.32 0.11 -0.55 8.40 8.29 2jm1A21 ASP 212 HA -0.00 0.22 0.81 -0.75 4.63 4.90 2jm1A21 ASP 212 HB2 0.00 0.03 -0.01 -0.04 2.71 2.69 2jm1A21 ASP 212 HB3 0.00 -0.06 0.12 -0.04 2.70 2.71 2jm1A21 SER 213 H 0.00 0.17 0.10 -0.55 8.46 8.19 2jm1A21 SER 213 HA 0.00 0.04 0.41 -0.75 4.49 4.20 2jm1A21 SER 213 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 2jm1A21 SER 213 HB3 0.01 0.07 -0.47 -0.04 3.93 3.50 2jm1A21 ASP 214 H 0.01 0.52 0.32 -0.55 8.40 8.70 2jm1A21 ASP 214 HA 0.00 0.20 0.79 -0.75 4.63 4.86 2jm1A21 ASP 214 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 2jm1A21 ASP 214 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 2jm1A21 GLY 215 H 0.00 0.07 -0.62 -0.55 8.43 7.34 2jm1A21 GLY 215 HA2 -0.00 0.06 0.11 -0.51 4.01 3.67 2jm1A21 GLY 215 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 2jm1A21 MET 216 H 0.01 0.19 -0.41 -0.55 8.47 7.70 2jm1A21 MET 216 HA 0.01 0.16 0.71 -0.75 4.52 4.65 2jm1A21 MET 216 HB2 0.02 -0.05 -0.16 -0.04 2.15 1.91 2jm1A21 MET 216 HB3 0.03 0.01 -0.02 -0.04 2.03 2.00 2jm1A21 MET 216 HG2 0.03 -0.02 0.03 -0.04 2.63 2.63 2jm1A21 MET 216 HG3 0.02 0.20 -0.59 -0.04 2.56 2.14 2jm1A21 MET 216 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 2jm1A21 ASP 217 H 0.02 0.16 0.07 -0.55 8.40 8.11 2jm1A21 ASP 217 HA -0.00 0.32 0.52 -0.75 4.63 4.72 2jm1A21 ASP 217 HB2 0.01 0.05 0.11 -0.04 2.71 2.83 2jm1A21 ASP 217 HB3 0.01 -0.07 0.06 -0.04 2.70 2.66 2jm1A21 GLU 218 H 0.00 0.20 0.18 -0.55 8.60 8.43 2jm1A21 GLU 218 HA 0.02 0.17 0.74 -0.75 4.29 4.47 2jm1A21 GLU 218 HB2 0.01 0.13 -0.12 -0.04 2.09 2.07 2jm1A21 GLU 218 HB3 0.01 -0.05 0.13 -0.04 1.99 2.04 2jm1A21 GLU 218 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2jm1A21 GLU 218 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2jm1A21 GLN 219 H 0.00 0.18 -0.06 -0.55 8.47 8.04 2jm1A21 GLN 219 HA 0.04 0.23 0.86 -0.75 4.36 4.73 2jm1A21 GLN 219 HB2 -0.01 -0.03 0.00 -0.04 2.15 2.08 2jm1A21 GLN 219 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 2jm1A21 GLN 219 HG2 0.02 0.22 -0.33 -0.04 2.40 2.27 2jm1A21 GLN 219 HG3 -0.00 -0.12 -0.21 -0.04 2.39 2.02 2jm1A21 GLN 219 HE21 -0.02 -0.14 0.00 -0.04 6.97 6.77 2jm1A21 GLN 219 HE22 -0.01 0.10 -0.03 -0.04 7.69 7.70 2jm1A21 CYS 220 H 0.08 0.42 0.15 -0.55 8.50 8.61 2jm1A21 CYS 220 HA 0.03 0.17 0.53 -0.75 4.58 4.55 2jm1A21 CYS 220 HB2 0.16 0.16 0.02 -0.04 2.97 3.26 2jm1A21 CYS 220 HB3 0.19 -0.25 0.12 -0.04 2.97 2.99 2jm1A21 ARG 221 H -0.53 0.05 0.16 -0.55 8.46 7.59 2jm1A21 ARG 221 HA 0.07 0.30 0.75 -0.75 4.34 4.70 2jm1A21 ARG 221 HB2 -1.11 -0.01 0.05 -0.04 1.90 0.79 2jm1A21 ARG 221 HB3 -0.53 -0.04 0.16 -0.04 1.80 1.34 2jm1A21 ARG 221 HG2 -0.07 -0.00 0.05 -0.04 1.67 1.60 2jm1A21 ARG 221 HG3 0.06 0.07 0.08 -0.04 1.67 1.84 2jm1A21 ARG 221 HD2 -0.14 0.11 -0.12 -0.04 3.22 3.02 2jm1A21 ARG 221 HD3 -0.16 -0.12 0.01 -0.04 3.22 2.91 2jm1A21 TRP 222 H 0.29 -0.10 -0.46 -0.55 7.97 7.15 2jm1A21 TRP 222 HA 0.00 0.21 0.63 -0.75 4.62 4.72 2jm1A21 TRP 222 HB2 0.26 -0.10 -0.26 -0.04 3.23 3.09 2jm1A21 TRP 222 HB3 0.07 -0.02 0.03 -0.04 3.23 3.26 2jm1A21 TRP 222 HD1 -0.07 -0.02 -0.02 -0.04 7.22 7.07 2jm1A21 TRP 222 HE1 -0.17 0.01 -0.10 -0.04 10.20 9.90 2jm1A21 TRP 222 HE3 -0.39 -0.12 -0.10 -0.04 7.59 6.94 2jm1A21 TRP 222 HZ2 -0.18 0.02 -0.08 -0.04 7.44 7.16 2jm1A21 TRP 222 HZ3 -3.25 -0.00 -0.09 -0.04 7.13 3.75 2jm1A21 TRP 222 HH2 -0.49 0.05 -0.07 -0.04 7.19 6.63 2jm1A21 CYS 223 H 0.35 -0.01 0.07 -0.55 8.50 8.37 2jm1A21 CYS 223 HA 0.26 0.19 0.64 -0.75 4.58 4.91 2jm1A21 CYS 223 HB2 0.15 0.10 0.00 -0.04 2.97 3.18 2jm1A21 CYS 223 HB3 0.12 0.04 -0.01 -0.04 2.97 3.07 2jm1A21 ALA 224 H 0.28 -0.18 -0.25 -0.55 8.40 7.71 2jm1A21 ALA 224 HA 0.15 0.14 0.26 -0.75 4.34 4.14 2jm1A21 ALA 224 HB3 -0.01 0.08 -0.16 -0.04 1.41 1.28 2jm1A21 GLU 225 H 0.18 -0.18 -0.10 -0.55 8.60 7.95 2jm1A21 GLU 225 HA 0.18 0.29 0.80 -0.75 4.29 4.81 2jm1A21 GLU 225 HB2 0.13 -0.14 -0.03 -0.04 2.09 2.01 2jm1A21 GLU 225 HB3 0.10 -0.02 0.12 -0.04 1.99 2.14 2jm1A21 GLU 225 HG2 0.25 0.20 -0.72 -0.04 2.34 2.03 2jm1A21 GLU 225 HG3 0.12 -0.05 -0.13 -0.04 2.34 2.24 2jm1A21 GLY 226 H 0.08 0.14 0.08 -0.55 8.43 8.18 2jm1A21 GLY 226 HA2 0.06 0.22 0.79 -0.51 4.01 4.57 2jm1A21 GLY 226 HA3 0.05 0.05 0.35 -0.51 4.01 3.94 2jm1A21 GLY 227 H 0.03 0.19 0.13 -0.55 8.43 8.24 2jm1A21 GLY 227 HA2 0.02 0.05 0.32 -0.51 4.01 3.90 2jm1A21 GLY 227 HA3 0.03 0.10 0.77 -0.51 4.01 4.40 2jm1A21 ASN 228 H 0.02 0.09 0.15 -0.55 8.53 8.25 2jm1A21 ASN 228 HA 0.01 0.11 0.51 -0.75 4.76 4.63 2jm1A21 ASN 228 HB2 0.01 -0.11 0.23 -0.04 2.88 2.98 2jm1A21 ASN 228 HB3 0.00 0.06 0.03 -0.04 2.79 2.85 2jm1A21 ASN 228 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 2jm1A21 ASN 228 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 2jm1A21 LEU 229 H 0.02 0.20 0.22 -0.55 8.37 8.27 2jm1A21 LEU 229 HA 0.07 0.10 0.99 -0.75 4.35 4.76 2jm1A21 LEU 229 HB2 0.04 -0.02 -0.10 -0.04 1.64 1.52 2jm1A21 LEU 229 HB3 0.08 0.05 -0.24 -0.04 1.64 1.48 2jm1A21 LEU 229 HG 0.05 0.12 -0.72 -0.04 1.64 1.04 2jm1A21 LEU 229 HD13 0.04 -0.03 -0.28 -0.04 0.93 0.62 2jm1A21 LEU 229 HD23 0.09 -0.00 -0.55 -0.04 0.89 0.39 2jm1A21 ILE 230 H 0.12 0.51 0.07 -0.55 8.25 8.39 2jm1A21 ILE 230 HA -0.08 0.21 0.87 -0.75 4.18 4.42 2jm1A21 ILE 230 HB -0.10 -0.20 0.09 -0.04 1.89 1.64 2jm1A21 ILE 230 HG12 -0.20 0.13 -0.19 -0.04 1.49 1.18 2jm1A21 ILE 230 HG13 -0.06 -0.12 -0.47 -0.04 1.21 0.52 2jm1A21 ILE 230 HG23 -0.98 0.07 -0.17 -0.04 0.93 -0.19 2jm1A21 ILE 230 HD13 -0.28 0.00 -0.11 -0.04 0.88 0.46 2jm1A21 CYS 231 H 0.02 0.17 0.05 -0.55 8.50 8.19 2jm1A21 CYS 231 HA 0.13 0.12 0.56 -0.75 4.58 4.63 2jm1A21 CYS 231 HB2 0.04 -0.02 0.10 -0.04 2.97 3.05 2jm1A21 CYS 231 HB3 0.04 -0.01 0.06 -0.04 2.97 3.02 2jm1A21 CYS 232 H 0.15 0.65 0.45 -0.55 8.50 9.20 2jm1A21 CYS 232 HA 0.50 0.22 0.83 -0.75 4.58 5.38 2jm1A21 CYS 232 HB2 0.32 0.03 -0.07 -0.04 2.97 3.20 2jm1A21 CYS 232 HB3 0.08 -0.20 0.10 -0.04 2.97 2.92 2jm1A21 ASP 233 H -0.11 0.30 0.17 -0.55 8.40 8.22 2jm1A21 ASP 233 HA -0.29 0.21 0.83 -0.75 4.63 4.63 2jm1A21 ASP 233 HB2 -0.21 -0.11 0.10 -0.04 2.71 2.45 2jm1A21 ASP 233 HB3 -0.77 0.02 0.29 -0.04 2.70 2.20 2jm1A21 PHE 234 H -0.19 -0.08 -0.34 -0.55 8.34 7.17 2jm1A21 PHE 234 HA -0.23 0.25 0.73 -0.75 4.62 4.62 2jm1A21 PHE 234 HB2 -0.42 -0.16 0.04 -0.04 3.15 2.56 2jm1A21 PHE 234 HB3 -0.35 0.05 -0.01 -0.04 3.06 2.71 2jm1A21 PHE 234 HD2 -0.60 0.02 -0.04 -0.04 7.28 6.61 2jm1A21 PHE 234 HE2 -0.39 -0.00 -0.23 -0.04 7.38 6.71 2jm1A21 PHE 234 HZ -0.08 0.03 -0.07 -0.04 7.32 7.16 2jm1A21 CYS 235 H 0.00 0.01 0.06 -0.55 8.50 8.02 2jm1A21 CYS 235 HA 0.13 0.28 0.67 -0.75 4.58 4.91 2jm1A21 CYS 235 HB2 0.05 0.12 0.06 -0.04 2.97 3.16 2jm1A21 CYS 235 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 2jm1A21 HIS 236 H -0.27 0.01 -0.44 -0.55 8.41 7.16 2jm1A21 HIS 236 HA 0.00 0.07 0.34 -0.75 4.63 4.29 2jm1A21 HIS 236 HB2 -0.00 0.19 -0.18 -0.04 3.26 3.23 2jm1A21 HIS 236 HB3 -0.00 -0.02 0.16 -0.04 3.20 3.29 2jm1A21 HIS 236 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 2jm1A21 HIS 236 HE1 0.00 0.04 -0.02 -0.04 7.75 7.73 2jm1A21 ASN 237 H 0.05 0.08 0.11 -0.55 8.53 8.21 2jm1A21 ASN 237 HA 0.03 0.18 0.56 -0.75 4.76 4.78 2jm1A21 ASN 237 HB2 0.05 -0.15 -0.33 -0.04 2.88 2.41 2jm1A21 ASN 237 HB3 -0.04 -0.11 0.03 -0.04 2.79 2.62 2jm1A21 ASN 237 HD21 0.04 -0.11 -0.14 -0.04 7.03 6.79 2jm1A21 ASN 237 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 2jm1A21 ALA 238 H -0.05 0.28 0.10 -0.55 8.40 8.18 2jm1A21 ALA 238 HA 0.25 0.32 0.60 -0.75 4.34 4.75 2jm1A21 ALA 238 HB3 0.07 0.01 -0.36 -0.04 1.41 1.08 2jm1A21 PHE 239 H 0.47 0.44 0.14 -0.55 8.34 8.83 2jm1A21 PHE 239 HA 0.24 -0.07 0.86 -0.75 4.62 4.90 2jm1A21 PHE 239 HB2 0.47 0.13 0.11 -0.04 3.15 3.82 2jm1A21 PHE 239 HB3 0.36 0.01 0.15 -0.04 3.06 3.54 2jm1A21 PHE 239 HD2 0.50 0.02 -0.01 -0.04 7.28 7.75 2jm1A21 PHE 239 HE2 0.07 0.00 -0.11 -0.04 7.38 7.31 2jm1A21 PHE 239 HZ -0.08 0.13 -0.00 -0.04 7.32 7.32 2jm1A21 CYS 240 H 0.42 0.03 0.18 -0.55 8.50 8.58 2jm1A21 CYS 240 HA 0.13 0.42 0.99 -0.75 4.58 5.36 2jm1A21 CYS 240 HB2 0.10 0.20 0.01 -0.04 2.97 3.24 2jm1A21 CYS 240 HB3 0.15 -0.04 -0.14 -0.04 2.97 2.90 2jm1A21 LYS 241 H 0.06 0.52 0.23 -0.55 8.42 8.68 2jm1A21 LYS 241 HA 0.04 0.09 0.49 -0.75 4.32 4.18 2jm1A21 LYS 241 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2jm1A21 LYS 241 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 2jm1A21 LYS 241 HG2 0.00 -0.09 0.06 -0.04 1.46 1.39 2jm1A21 LYS 241 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 2jm1A21 LYS 241 HD2 0.00 -0.00 -0.13 -0.04 1.69 1.52 2jm1A21 LYS 241 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 2jm1A21 LYS 241 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2jm1A21 LYS 241 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2jm1A21 LYS 242 H 0.04 0.13 -0.05 -0.55 8.42 8.00 2jm1A21 LYS 242 HA -0.00 0.10 0.35 -0.75 4.32 4.02 2jm1A21 LYS 242 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 2jm1A21 LYS 242 HB3 -0.00 0.15 0.02 -0.04 1.79 1.92 2jm1A21 LYS 242 HG2 0.02 -0.09 0.07 -0.04 1.46 1.41 2jm1A21 LYS 242 HG3 0.02 0.06 0.04 -0.04 1.46 1.53 2jm1A21 LYS 242 HD2 -0.01 0.08 0.04 -0.04 1.69 1.77 2jm1A21 LYS 242 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 2jm1A21 LYS 242 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2jm1A21 LYS 242 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 2jm1A21 CYS 243 H 0.05 0.06 -0.59 -0.55 8.50 7.47 2jm1A21 CYS 243 HA -0.17 0.31 0.59 -0.75 4.58 4.56 2jm1A21 CYS 243 HB2 0.14 -0.03 0.11 -0.04 2.97 3.15 2jm1A21 CYS 243 HB3 -0.17 0.04 -0.05 -0.04 2.97 2.75 2jm1A21 ILE 244 H 0.05 0.23 -0.01 -0.55 8.25 7.96 2jm1A21 ILE 244 HA 0.06 0.07 0.48 -0.75 4.18 4.04 2jm1A21 ILE 244 HB 0.05 0.03 0.15 -0.04 1.89 2.08 2jm1A21 ILE 244 HG12 0.32 0.02 -0.00 -0.04 1.49 1.78 2jm1A21 ILE 244 HG13 0.20 -0.06 0.07 -0.04 1.21 1.38 2jm1A21 ILE 244 HG23 0.08 0.08 -0.07 -0.04 0.93 0.98 2jm1A21 ILE 244 HD13 0.09 0.01 -0.06 -0.04 0.88 0.88 2jm1A21 LEU 245 H -0.00 0.55 -0.12 -0.55 8.37 8.25 2jm1A21 LEU 245 HA -0.01 -0.10 0.05 -0.75 4.35 3.54 2jm1A21 LEU 245 HB2 -0.01 0.16 0.04 -0.04 1.64 1.79 2jm1A21 LEU 245 HB3 -0.02 0.09 -0.05 -0.04 1.64 1.61 2jm1A21 LEU 245 HG -0.01 -0.16 -0.08 -0.04 1.64 1.35 2jm1A21 LEU 245 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2jm1A21 LEU 245 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2jm1A21 ARG 246 H -0.06 0.20 -0.57 -0.55 8.46 7.48 2jm1A21 ARG 246 HA -0.06 0.06 0.49 -0.75 4.34 4.08 2jm1A21 ARG 246 HB2 -0.14 0.12 0.08 -0.04 1.90 1.91 2jm1A21 ARG 246 HB3 -0.11 -0.06 0.07 -0.04 1.80 1.67 2jm1A21 ARG 246 HG2 -0.06 -0.11 -0.01 -0.04 1.67 1.46 2jm1A21 ARG 246 HG3 -0.08 0.08 -0.03 -0.04 1.67 1.60 2jm1A21 ARG 246 HD2 -0.06 0.00 0.07 -0.04 3.22 3.19 2jm1A21 ARG 246 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.05 2jm1A21 ASN 247 H -0.08 0.16 -0.37 -0.55 8.53 7.70 2jm1A21 ASN 247 HA -0.09 0.10 0.77 -0.75 4.76 4.79 2jm1A21 ASN 247 HB2 -0.25 0.03 0.07 -0.04 2.88 2.69 2jm1A21 ASN 247 HB3 -0.02 -0.05 0.18 -0.04 2.79 2.87 2jm1A21 ASN 247 HD21 0.15 -0.02 -0.11 -0.04 7.03 7.01 2jm1A21 ASN 247 HD22 0.16 0.09 0.09 -0.04 7.74 8.03 2jm1A21 LEU 248 H 0.01 0.78 0.21 -0.55 8.37 8.82 2jm1A21 LEU 248 HA 0.01 0.14 0.69 -0.75 4.35 4.45 2jm1A21 LEU 248 HB2 0.05 -0.07 0.16 -0.04 1.64 1.73 2jm1A21 LEU 248 HB3 0.06 0.05 -0.19 -0.04 1.64 1.52 2jm1A21 LEU 248 HG 0.07 0.15 0.06 -0.04 1.64 1.88 2jm1A21 LEU 248 HD13 0.05 0.04 -0.22 -0.04 0.93 0.76 2jm1A21 LEU 248 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 2jm1A21 GLY 249 H -0.01 0.31 0.05 -0.55 8.43 8.24 2jm1A21 GLY 249 HA2 -0.01 0.12 0.43 -0.51 4.01 4.04 2jm1A21 GLY 249 HA3 0.00 0.05 0.58 -0.51 4.01 4.13 2jm1A21 ARG 250 H -0.00 0.13 0.18 -0.55 8.46 8.21 2jm1A21 ARG 250 HA -0.01 0.17 0.67 -0.75 4.34 4.42 2jm1A21 ARG 250 HB2 -0.01 0.02 0.03 -0.04 1.90 1.91 2jm1A21 ARG 250 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 2jm1A21 ARG 250 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 2jm1A21 ARG 250 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2jm1A21 ARG 250 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2jm1A21 ARG 250 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2jm1A21 LYS 251 H -0.00 0.08 0.08 -0.55 8.42 8.02 2jm1A21 LYS 251 HA -0.01 0.08 0.38 -0.75 4.32 4.02 2jm1A21 LYS 251 HB2 -0.00 0.02 0.16 -0.04 1.87 2.01 2jm1A21 LYS 251 HB3 0.00 -0.01 0.15 -0.04 1.79 1.88 2jm1A21 LYS 251 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2jm1A21 LYS 251 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2jm1A21 LYS 251 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 2jm1A21 LYS 251 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 2jm1A21 LYS 251 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2jm1A21 LYS 251 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 2jm1A21 GLU 252 H 0.01 0.19 -0.17 -0.55 8.60 8.08 2jm1A21 GLU 252 HA 0.01 0.03 0.32 -0.75 4.29 3.90 2jm1A21 GLU 252 HB2 0.03 0.11 -0.01 -0.04 2.09 2.18 2jm1A21 GLU 252 HB3 0.04 0.02 -0.09 -0.04 1.99 1.93 2jm1A21 GLU 252 HG2 0.02 -0.06 0.03 -0.04 2.34 2.30 2jm1A21 GLU 252 HG3 0.03 0.07 0.02 -0.04 2.34 2.43 2jm1A21 LEU 253 H -0.01 0.11 -0.78 -0.55 8.37 7.14 2jm1A21 LEU 253 HA -0.11 -0.02 0.28 -0.75 4.35 3.75 2jm1A21 LEU 253 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.66 2jm1A21 LEU 253 HB3 -0.04 0.11 0.05 -0.04 1.64 1.72 2jm1A21 LEU 253 HG -0.10 -0.03 0.00 -0.04 1.64 1.47 2jm1A21 LEU 253 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 2jm1A21 LEU 253 HD23 -0.11 -0.00 -0.15 -0.04 0.89 0.59 2jm1A21 SER 254 H -0.04 0.55 -0.22 -0.55 8.46 8.20 2jm1A21 SER 254 HA -0.06 0.02 0.43 -0.75 4.49 4.12 2jm1A21 SER 254 HB2 -0.03 0.04 0.18 -0.04 3.95 4.10 2jm1A21 SER 254 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 2jm1A21 THR 255 H -0.03 0.23 -0.05 -0.55 8.28 7.88 2jm1A21 THR 255 HA -0.01 0.05 0.33 -0.75 4.39 4.00 2jm1A21 THR 255 HB 0.01 0.08 0.04 -0.04 4.32 4.41 2jm1A21 THR 255 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 2jm1A21 ILE 256 H -0.10 0.41 -0.48 -0.55 8.25 7.53 2jm1A21 ILE 256 HA -0.10 -0.02 0.28 -0.75 4.18 3.59 2jm1A21 ILE 256 HB -0.37 0.24 0.11 -0.04 1.89 1.84 2jm1A21 ILE 256 HG12 0.13 -0.03 -0.02 -0.04 1.49 1.53 2jm1A21 ILE 256 HG13 -0.02 0.16 -0.05 -0.04 1.21 1.25 2jm1A21 ILE 256 HG23 -1.90 -0.04 -0.12 -0.04 0.93 -1.16 2jm1A21 ILE 256 HD13 -0.02 -0.05 -0.17 -0.04 0.88 0.60 2jm1A21 MET 257 H -0.19 0.43 -0.29 -0.55 8.47 7.88 2jm1A21 MET 257 HA -0.17 0.00 0.42 -0.75 4.52 4.01 2jm1A21 MET 257 HB2 -0.11 0.18 0.18 -0.04 2.15 2.37 2jm1A21 MET 257 HB3 -0.07 -0.05 0.00 -0.04 2.03 1.87 2jm1A21 MET 257 HG2 -0.20 -0.04 0.01 -0.04 2.63 2.36 2jm1A21 MET 257 HG3 -0.10 -0.04 0.03 -0.04 2.56 2.41 2jm1A21 MET 257 HE3 -0.10 0.03 0.11 -0.04 2.10 2.10 2jm1A21 ASP 258 H -0.05 0.38 -0.47 -0.55 8.40 7.71 2jm1A21 ASP 258 HA -0.00 0.10 0.82 -0.75 4.63 4.79 2jm1A21 ASP 258 HB2 -0.02 0.03 0.06 -0.04 2.71 2.75 2jm1A21 ASP 258 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.77 2jm1A21 GLU 259 H 0.05 0.19 -0.22 -0.55 8.60 8.08 2jm1A21 GLU 259 HA 0.07 0.16 0.90 -0.75 4.29 4.66 2jm1A21 GLU 259 HB2 0.12 0.21 -0.14 -0.04 2.09 2.24 2jm1A21 GLU 259 HB3 0.21 -0.00 0.06 -0.04 1.99 2.22 2jm1A21 GLU 259 HG2 0.22 -0.03 0.02 -0.04 2.34 2.51 2jm1A21 GLU 259 HG3 0.13 0.00 -0.13 -0.04 2.34 2.30 2jm1A21 ASN 260 H 0.05 0.20 0.00 -0.55 8.53 8.23 2jm1A21 ASN 260 HA 0.04 0.02 0.29 -0.75 4.76 4.35 2jm1A21 ASN 260 HB2 0.10 0.14 -0.51 -0.04 2.88 2.57 2jm1A21 ASN 260 HB3 0.08 0.03 0.22 -0.04 2.79 3.08 2jm1A21 ASN 260 HD21 0.07 0.03 0.02 -0.04 7.03 7.11 2jm1A21 ASN 260 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 2jm1A21 ASN 261 H 0.02 0.00 -0.33 -0.55 8.53 7.67 2jm1A21 ASN 261 HA -0.01 -0.01 0.23 -0.75 4.76 4.22 2jm1A21 ASN 261 HB2 -0.00 -0.11 -0.30 -0.04 2.88 2.43 2jm1A21 ASN 261 HB3 -0.02 0.15 0.09 -0.04 2.79 2.97 2jm1A21 ASN 261 HD21 -0.04 0.03 0.09 -0.04 7.03 7.08 2jm1A21 ASN 261 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.69 2jm1A21 GLN 262 H 0.04 0.32 -0.59 -0.55 8.47 7.69 2jm1A21 GLN 262 HA -0.28 -0.06 0.52 -0.75 4.36 3.79 2jm1A21 GLN 262 HB2 -0.58 -0.05 0.06 -0.04 2.15 1.53 2jm1A21 GLN 262 HB3 -0.19 0.20 -0.12 -0.04 2.02 1.87 2jm1A21 GLN 262 HG2 0.08 0.14 0.00 -0.04 2.40 2.58 2jm1A21 GLN 262 HG3 0.24 -0.12 0.06 -0.04 2.39 2.53 2jm1A21 GLN 262 HE21 -0.00 0.17 -0.04 -0.04 6.97 7.06 2jm1A21 GLN 262 HE22 0.05 -0.15 0.02 -0.04 7.69 7.57 2jm1A21 TRP 263 H 0.05 0.04 0.13 -0.55 7.97 7.64 2jm1A21 TRP 263 HA 0.11 0.20 0.88 -0.75 4.62 5.06 2jm1A21 TRP 263 HB2 0.01 0.25 0.08 -0.04 3.23 3.54 2jm1A21 TRP 263 HB3 -0.02 -0.09 0.14 -0.04 3.23 3.21 2jm1A21 TRP 263 HD1 0.07 -0.02 0.10 -0.04 7.22 7.33 2jm1A21 TRP 263 HE1 0.00 -0.08 0.03 -0.04 10.20 10.11 2jm1A21 TRP 263 HE3 0.05 0.06 -0.08 -0.04 7.59 7.58 2jm1A21 TRP 263 HZ2 -0.09 -0.05 0.00 -0.04 7.44 7.26 2jm1A21 TRP 263 HZ3 0.25 0.05 -0.18 -0.04 7.13 7.20 2jm1A21 TRP 263 HH2 0.26 -0.16 -0.02 -0.04 7.19 7.23 2jm1A21 TYR 264 H -0.10 0.20 0.17 -0.55 8.29 8.01 2jm1A21 TYR 264 HA -0.24 0.04 0.70 -0.75 4.56 4.31 2jm1A21 TYR 264 HB2 -0.09 0.02 0.13 -0.04 3.06 3.08 2jm1A21 TYR 264 HB3 0.03 0.05 -0.00 -0.04 2.98 3.02 2jm1A21 TYR 264 HD2 -0.50 -0.01 -0.06 -0.04 7.15 6.54 2jm1A21 TYR 264 HE2 -0.58 0.04 -0.07 -0.04 6.85 6.19 2jm1A21 CYS 265 H -0.46 0.02 0.09 -0.55 8.50 7.61 2jm1A21 CYS 265 HA -1.12 0.30 0.86 -0.75 4.58 3.86 2jm1A21 CYS 265 HB2 -0.29 -0.04 0.11 -0.04 2.97 2.71 2jm1A21 CYS 265 HB3 -1.76 0.13 -0.20 -0.04 2.97 1.10 2jm1A21 TYR 266 H -0.20 0.07 0.13 -0.55 8.29 7.73 2jm1A21 TYR 266 HA -0.08 0.24 0.67 -0.75 4.56 4.63 2jm1A21 TYR 266 HB2 -0.42 -0.04 0.06 -0.04 3.06 2.62 2jm1A21 TYR 266 HB3 -0.45 0.10 -0.01 -0.04 2.98 2.58 2jm1A21 TYR 266 HD2 -0.97 -0.03 -0.07 -0.04 7.15 6.04 2jm1A21 TYR 266 HE2 0.02 0.14 -0.12 -0.04 6.85 6.86 2jm1A21 ILE 267 H 0.31 -0.08 0.05 -0.55 8.25 7.98 2jm1A21 ILE 267 HA 0.06 0.32 0.42 -0.75 4.18 4.23 2jm1A21 ILE 267 HB 0.10 -0.15 0.05 -0.04 1.89 1.85 2jm1A21 ILE 267 HG12 0.39 -0.20 0.08 -0.04 1.49 1.72 2jm1A21 ILE 267 HG13 0.04 0.04 0.02 -0.04 1.21 1.28 2jm1A21 ILE 267 HG23 0.05 0.05 -0.04 -0.04 0.93 0.95 2jm1A21 ILE 267 HD13 0.07 0.07 0.01 -0.04 0.88 0.99 2jm1A21 CYS 268 H -0.01 -0.15 -0.28 -0.55 8.50 7.51 2jm1A21 CYS 268 HA -0.07 0.06 0.29 -0.75 4.58 4.11 2jm1A21 CYS 268 HB2 -0.15 -0.10 0.03 -0.04 2.97 2.70 2jm1A21 CYS 268 HB3 -0.40 0.11 -0.05 -0.04 2.97 2.59 2jm1A21 HIS 269 H 0.17 0.14 -0.36 -0.55 8.41 7.81 2jm1A21 HIS 269 HA -0.03 0.15 0.33 -0.75 4.63 4.33 2jm1A21 HIS 269 HB2 -0.07 0.01 -0.03 -0.04 3.26 3.13 2jm1A21 HIS 269 HB3 -0.05 0.24 -0.08 -0.04 3.20 3.27 2jm1A21 HIS 269 HD2 -0.09 0.09 0.06 -0.04 6.97 6.98 2jm1A21 HIS 269 HE1 -1.03 0.02 -0.09 -0.04 7.75 6.62 2jm1A21 PRO 270 HA 0.02 0.07 0.37 -0.51 4.44 4.39 2jm1A21 PRO 270 HB2 -0.02 -0.04 0.16 -0.04 2.28 2.34 2jm1A21 PRO 270 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2jm1A21 PRO 270 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 2jm1A21 PRO 270 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2jm1A21 PRO 270 HD2 0.03 0.11 0.13 -0.04 3.68 3.90 2jm1A21 PRO 270 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 2jm1A21 GLU 271 H -0.15 0.59 0.28 -0.55 8.60 8.78 2jm1A21 GLU 271 HA -0.28 0.18 0.83 -0.75 4.29 4.27 2jm1A21 GLU 271 HB2 -0.57 0.14 0.03 -0.04 2.09 1.65 2jm1A21 GLU 271 HB3 -0.25 -0.01 -0.02 -0.04 1.99 1.67 2jm1A21 GLU 271 HG2 -1.02 0.01 -0.20 -0.04 2.34 1.10 2jm1A21 GLU 271 HG3 -0.80 -0.01 -0.08 -0.04 2.34 1.41 2jm1A21 PRO 272 HA 0.01 0.17 0.55 -0.51 4.44 4.66 2jm1A21 PRO 272 HB2 0.03 -0.01 0.15 -0.04 2.28 2.41 2jm1A21 PRO 272 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 2jm1A21 PRO 272 HG2 -1.22 -0.06 -0.17 -0.04 2.03 0.53 2jm1A21 PRO 272 HG3 -0.39 0.12 -0.07 -0.04 2.03 1.65 2jm1A21 PRO 272 HD2 -0.20 0.09 0.08 -0.04 3.68 3.62 2jm1A21 PRO 272 HD3 -0.22 0.20 0.12 -0.04 3.65 3.71 2jm1A21 LEU 273 H 0.07 0.19 -0.69 -0.55 8.37 7.39 2jm1A21 LEU 273 HA 0.18 0.13 0.53 -0.75 4.35 4.44 2jm1A21 LEU 273 HB2 0.36 -0.06 0.12 -0.04 1.64 2.02 2jm1A21 LEU 273 HB3 0.67 0.09 -0.40 -0.04 1.64 1.97 2jm1A21 LEU 273 HG 0.18 0.02 -0.12 -0.04 1.64 1.67 2jm1A21 LEU 273 HD13 0.26 0.05 -0.05 -0.04 0.93 1.15 2jm1A21 LEU 273 HD23 0.17 0.01 -0.18 -0.04 0.89 0.86 2jm1A21 LEU 274 H 0.05 0.26 -0.02 -0.55 8.37 8.11 2jm1A21 LEU 274 HA 0.04 0.15 0.45 -0.75 4.35 4.23 2jm1A21 LEU 274 HB2 0.00 0.05 0.17 -0.04 1.64 1.83 2jm1A21 LEU 274 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2jm1A21 LEU 274 HG -0.02 0.04 0.06 -0.04 1.64 1.68 2jm1A21 LEU 274 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 2jm1A21 LEU 274 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2jm1A21 ASP 275 H 0.03 0.15 -0.04 -0.55 8.40 8.00 2jm1A21 ASP 275 HA 0.02 0.07 0.38 -0.75 4.63 4.35 2jm1A21 ASP 275 HB2 0.03 -0.01 0.08 -0.04 2.71 2.76 2jm1A21 ASP 275 HB3 0.01 0.06 -0.02 -0.04 2.70 2.72 2jm1A21 LEU 276 H 0.07 0.01 -0.54 -0.55 8.37 7.37 2jm1A21 LEU 276 HA 0.04 0.06 0.42 -0.75 4.35 4.11 2jm1A21 LEU 276 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 2jm1A21 LEU 276 HB3 0.17 0.14 0.11 -0.04 1.64 2.02 2jm1A21 LEU 276 HG 0.06 -0.06 0.05 -0.04 1.64 1.64 2jm1A21 LEU 276 HD13 -0.07 0.01 0.03 -0.04 0.93 0.86 2jm1A21 LEU 276 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 2jm1A21 VAL 277 H 0.10 0.57 -0.03 -0.55 8.24 8.34 2jm1A21 VAL 277 HA 0.12 -0.02 0.64 -0.75 4.13 4.12 2jm1A21 VAL 277 HB 0.07 0.02 0.28 -0.04 2.12 2.45 2jm1A21 VAL 277 HG13 0.07 -0.06 0.10 -0.04 0.97 1.04 2jm1A21 VAL 277 HG23 0.11 -0.01 0.11 -0.04 0.95 1.12 2jm1A21 THR 278 H 0.05 0.62 -0.07 -0.55 8.28 8.33 2jm1A21 THR 278 HA 0.04 0.00 0.42 -0.75 4.39 4.10 2jm1A21 THR 278 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 2jm1A21 THR 278 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2jm1A21 ALA 279 H 0.04 0.54 -0.23 -0.55 8.40 8.21 2jm1A21 ALA 279 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 2jm1A21 ALA 279 HB3 0.01 0.05 0.15 -0.04 1.41 1.59 2jm1A21 CYS 280 H 0.08 0.43 -0.34 -0.55 8.50 8.13 2jm1A21 CYS 280 HA 0.13 -0.03 0.45 -0.75 4.58 4.37 2jm1A21 CYS 280 HB2 0.16 -0.19 0.21 -0.04 2.97 3.11 2jm1A21 CYS 280 HB3 0.14 0.31 0.20 -0.04 2.97 3.57 2jm1A21 ASN 281 H 0.09 0.43 -0.05 -0.55 8.53 8.45 2jm1A21 ASN 281 HA 0.12 0.01 0.41 -0.75 4.76 4.56 2jm1A21 ASN 281 HB2 0.05 0.14 0.19 -0.04 2.88 3.22 2jm1A21 ASN 281 HB3 0.05 -0.02 0.04 -0.04 2.79 2.81 2jm1A21 ASN 281 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 2jm1A21 ASN 281 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2jm1A21 SER 282 H 0.05 0.46 -0.16 -0.55 8.46 8.26 2jm1A21 SER 282 HA 0.02 0.04 0.48 -0.75 4.49 4.28 2jm1A21 SER 282 HB2 0.00 0.09 0.15 -0.04 3.95 4.14 2jm1A21 SER 282 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 2jm1A21 VAL 283 H 0.02 0.62 -0.11 -0.55 8.24 8.22 2jm1A21 VAL 283 HA -0.11 0.05 0.56 -0.75 4.13 3.87 2jm1A21 VAL 283 HB -0.05 0.05 0.20 -0.04 2.12 2.27 2jm1A21 VAL 283 HG13 -0.16 -0.03 -0.03 -0.04 0.97 0.70 2jm1A21 VAL 283 HG23 -0.06 0.00 0.08 -0.04 0.95 0.93 2jm1A21 PHE 284 H 0.15 0.78 0.03 -0.55 8.34 8.74 2jm1A21 PHE 284 HA 0.08 0.02 0.52 -0.75 4.62 4.49 2jm1A21 PHE 284 HB2 0.03 0.29 0.14 -0.04 3.15 3.57 2jm1A21 PHE 284 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.99 2jm1A21 PHE 284 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.23 2jm1A21 PHE 284 HE2 -0.05 0.00 -0.29 -0.04 7.38 7.01 2jm1A21 PHE 284 HZ -0.19 0.21 -0.45 -0.04 7.32 6.84 2jm1A21 GLU 285 H 0.13 0.48 -0.28 -0.55 8.60 8.39 2jm1A21 GLU 285 HA 0.10 -0.00 0.40 -0.75 4.29 4.03 2jm1A21 GLU 285 HB2 0.06 0.17 0.19 -0.04 2.09 2.47 2jm1A21 GLU 285 HB3 0.04 0.06 0.15 -0.04 1.99 2.21 2jm1A21 GLU 285 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 2jm1A21 GLU 285 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 2jm1A21 ASN 286 H 0.04 0.33 -0.42 -0.55 8.53 7.94 2jm1A21 ASN 286 HA 0.06 0.00 0.40 -0.75 4.76 4.46 2jm1A21 ASN 286 HB2 -0.14 0.22 0.12 -0.04 2.88 3.04 2jm1A21 ASN 286 HB3 -0.21 -0.04 -0.00 -0.04 2.79 2.50 2jm1A21 ASN 286 HD21 -0.11 -0.01 0.06 -0.04 7.03 6.93 2jm1A21 ASN 286 HD22 -0.09 -0.05 0.06 -0.04 7.74 7.62 2jm1A21 LEU 287 H 0.25 0.31 -0.46 -0.55 8.37 7.92 2jm1A21 LEU 287 HA 0.17 -0.01 0.38 -0.75 4.35 4.14 2jm1A21 LEU 287 HB2 0.24 0.03 0.21 -0.04 1.64 2.08 2jm1A21 LEU 287 HB3 0.24 0.09 0.10 -0.04 1.64 2.03 2jm1A21 LEU 287 HG 0.17 0.01 0.06 -0.04 1.64 1.84 2jm1A21 LEU 287 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2jm1A21 LEU 287 HD23 -0.24 -0.00 0.06 -0.04 0.89 0.66 2jm1A21 GLU 288 H 0.13 0.41 -0.22 -0.55 8.60 8.37 2jm1A21 GLU 288 HA 0.04 0.01 0.40 -0.75 4.29 3.99 2jm1A21 GLU 288 HB2 0.06 0.01 0.15 -0.04 2.09 2.26 2jm1A21 GLU 288 HB3 0.05 0.09 0.12 -0.04 1.99 2.21 2jm1A21 GLU 288 HG2 0.03 -0.01 -0.08 -0.04 2.34 2.24 2jm1A21 GLU 288 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 2jm1A21 GLN 289 H 0.09 0.32 -0.19 -0.55 8.47 8.13 2jm1A21 GLN 289 HA 0.04 0.01 0.46 -0.75 4.36 4.12 2jm1A21 GLN 289 HB2 0.08 0.15 0.20 -0.04 2.15 2.54 2jm1A21 GLN 289 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 2jm1A21 GLN 289 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2jm1A21 GLN 289 HG3 0.05 0.11 0.08 -0.04 2.39 2.59 2jm1A21 GLN 289 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 2jm1A21 GLN 289 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2jm1A21 LEU 290 H 0.13 0.54 -0.08 -0.55 8.37 8.41 2jm1A21 LEU 290 HA 0.05 -0.00 0.40 -0.75 4.35 4.05 2jm1A21 LEU 290 HB2 0.20 0.03 0.12 -0.04 1.64 1.95 2jm1A21 LEU 290 HB3 -0.13 0.04 0.10 -0.04 1.64 1.61 2jm1A21 LEU 290 HG -0.07 0.01 0.02 -0.04 1.64 1.57 2jm1A21 LEU 290 HD13 0.15 -0.02 0.02 -0.04 0.93 1.04 2jm1A21 LEU 290 HD23 -0.64 -0.04 0.02 -0.04 0.89 0.19 2jm1A21 LEU 291 H 0.01 0.52 -0.22 -0.55 8.37 8.13 2jm1A21 LEU 291 HA -0.03 -0.04 0.35 -0.75 4.35 3.88 2jm1A21 LEU 291 HB2 -0.00 0.07 0.16 -0.04 1.64 1.82 2jm1A21 LEU 291 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 2jm1A21 LEU 291 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 2jm1A21 LEU 291 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 2jm1A21 LEU 291 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 2jm1A21 GLN 292 H 0.01 0.26 -0.34 -0.55 8.47 7.86 2jm1A21 GLN 292 HA 0.00 0.11 0.66 -0.75 4.36 4.38 2jm1A21 GLN 292 HB2 0.01 -0.00 0.15 -0.04 2.15 2.27 2jm1A21 GLN 292 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 2jm1A21 GLN 292 HG2 0.01 -0.04 -0.15 -0.04 2.40 2.17 2jm1A21 GLN 292 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2jm1A21 GLN 292 HE21 0.00 0.02 -0.12 -0.04 6.97 6.83 2jm1A21 GLN 292 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2jm1A21 GLN 293 H 0.02 0.83 0.15 -0.55 8.47 8.92 2jm1A21 GLN 293 HA 0.02 -0.04 0.29 -0.75 4.36 3.87 2jm1A21 GLN 293 HB2 0.01 0.20 -0.31 -0.04 2.15 2.01 2jm1A21 GLN 293 HB3 0.01 0.07 -0.03 -0.04 2.02 2.02 2jm1A21 GLN 293 HG2 0.02 -0.07 0.05 -0.04 2.40 2.37 2jm1A21 GLN 293 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 2jm1A21 GLN 293 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.86 2jm1A21 GLN 293 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 2jm1A21 ASN 294 H 0.01 0.04 -0.27 -0.55 8.53 7.77 2jm1A21 ASN 294 HA 0.01 -0.05 0.32 -0.75 4.76 4.28 2jm1A21 ASN 294 HB2 0.01 -0.03 -0.58 -0.04 2.88 2.24 2jm1A21 ASN 294 HB3 0.01 0.05 0.18 -0.04 2.79 2.98 2jm1A21 ASN 294 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 2jm1A21 ASN 294 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2jm1A21 LYS 295 H 0.01 0.61 0.27 -0.55 8.42 8.76 2jm1A21 LYS 295 HA 0.00 0.09 0.75 -0.75 4.32 4.41 2jm1A21 LYS 295 HB2 0.00 -0.07 -0.21 -0.04 1.87 1.55 2jm1A21 LYS 295 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 2jm1A21 LYS 295 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 2jm1A21 LYS 295 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2jm1A21 LYS 295 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2jm1A21 LYS 295 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2jm1A21 LYS 295 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2jm1A21 LYS 295 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2jm1A21 LYS 296 H 0.00 0.18 -0.02 -0.55 8.42 8.03 2jm1A21 LYS 296 HA 0.00 0.18 0.67 -0.75 4.32 4.42 2jm1A21 LYS 296 HB2 0.00 0.15 -0.25 -0.04 1.87 1.72 2jm1A21 LYS 296 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 2jm1A21 LYS 296 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 2jm1A21 LYS 296 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 2jm1A21 LYS 296 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.58 2jm1A21 LYS 296 HD3 -0.00 0.11 -0.08 -0.04 1.68 1.67 2jm1A21 LYS 296 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2jm1A21 LYS 296 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.90