============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 6 1.040 28.254 26.390 29.339 -99.200 -91.000 TRP6 6 1.020 28.139 26.022 31.652 -99.200 -91.000 PHE 26 1.000 36.821 24.087 16.449 -99.200 -91.000 TYR 29 0.840 45.092 28.997 19.150 -99.200 -91.000 PHE 31 1.000 44.599 20.525 11.507 -99.200 -91.000 HIS 46 0.900 15.468 40.624 15.979 -99.200 -91.000 TYR 50 0.840 22.459 37.160 26.124 -99.200 -91.000 TYR 52 0.840 22.140 32.431 24.229 -99.200 -91.000 TYR 56 0.840 29.897 17.323 26.003 -99.200 -91.000 HIS 60 0.900 35.758 21.676 28.251 -99.200 -91.000 TYR 75 0.840 39.109 34.982 31.236 -99.200 -91.000 TRP 76 1.040 37.419 37.947 35.787 -99.200 -91.000 TRP6 76 1.020 39.241 36.451 35.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h7hB1 MET 175 HA 0.08 -0.06 0.16 -0.75 4.52 3.95 3h7hB1 MET 175 HB2 0.16 -0.04 0.05 -0.04 2.15 2.28 3h7hB1 MET 175 HB3 0.06 -0.02 0.05 -0.04 2.03 2.08 3h7hB1 MET 175 HG2 0.02 -0.00 -0.02 -0.04 2.63 2.59 3h7hB1 MET 175 HG3 0.19 0.00 -0.27 -0.04 2.56 2.44 3h7hB1 MET 175 HE3 0.13 0.00 -0.04 -0.04 2.10 2.15 3h7hB1 ASP 176 H 0.15 0.16 0.12 -0.55 8.40 8.28 3h7hB1 ASP 176 HA 0.07 0.21 0.87 -0.75 4.63 5.03 3h7hB1 ASP 176 HB2 0.02 -0.08 0.04 -0.04 2.71 2.65 3h7hB1 ASP 176 HB3 -0.02 0.08 0.01 -0.04 2.70 2.72 3h7hB1 PRO 177 HA -0.44 0.09 0.54 -0.51 4.44 4.12 3h7hB1 PRO 177 HB2 -0.27 0.05 -0.15 -0.04 2.28 1.87 3h7hB1 PRO 177 HB3 -1.25 -0.05 -0.15 -0.04 2.02 0.52 3h7hB1 PRO 177 HG2 -0.18 0.02 -0.09 -0.04 2.03 1.74 3h7hB1 PRO 177 HG3 -0.26 0.04 -0.05 -0.04 2.03 1.72 3h7hB1 PRO 177 HD2 -0.10 0.10 0.17 -0.04 3.68 3.81 3h7hB1 PRO 177 HD3 -0.19 0.19 0.10 -0.04 3.65 3.71 3h7hB1 ASN 178 H -0.00 0.39 0.23 -0.55 8.53 8.60 3h7hB1 ASN 178 HA -0.17 0.18 0.87 -0.75 4.76 4.89 3h7hB1 ASN 178 HB2 -0.12 0.04 0.08 -0.04 2.88 2.85 3h7hB1 ASN 178 HB3 -0.73 0.02 0.12 -0.04 2.79 2.15 3h7hB1 ASN 178 HD21 -0.13 -0.03 0.03 -0.04 7.03 6.86 3h7hB1 ASN 178 HD22 -0.27 0.02 0.09 -0.04 7.74 7.54 3h7hB1 LEU 179 H -0.34 0.20 0.19 -0.55 8.37 7.88 3h7hB1 LEU 179 HA 0.02 0.25 0.89 -0.75 4.35 4.76 3h7hB1 LEU 179 HB2 -0.09 -0.02 0.08 -0.04 1.64 1.57 3h7hB1 LEU 179 HB3 0.10 -0.01 -0.07 -0.04 1.64 1.62 3h7hB1 LEU 179 HG -0.06 0.01 -0.24 -0.04 1.64 1.30 3h7hB1 LEU 179 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 3h7hB1 LEU 179 HD23 0.04 0.00 -0.24 -0.04 0.89 0.65 3h7hB1 TRP 180 H 0.30 0.57 0.31 -0.55 7.97 8.60 3h7hB1 TRP 180 HA 0.03 0.21 0.94 -0.75 4.62 5.04 3h7hB1 TRP 180 HB2 0.02 -0.02 0.02 -0.04 3.23 3.21 3h7hB1 TRP 180 HB3 0.00 0.02 -0.12 -0.04 3.23 3.09 3h7hB1 TRP 180 HD1 0.01 0.27 -0.12 -0.04 7.22 7.34 3h7hB1 TRP 180 HE1 -0.01 0.27 -0.29 -0.04 10.20 10.14 3h7hB1 TRP 180 HE3 -0.01 0.04 -0.41 -0.04 7.59 7.18 3h7hB1 TRP 180 HZ2 -0.01 0.12 -0.17 -0.04 7.44 7.34 3h7hB1 TRP 180 HZ3 -0.01 0.04 -0.02 -0.04 7.13 7.10 3h7hB1 TRP 180 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 3h7hB1 THR 181 H 0.12 0.68 0.32 -0.55 8.28 8.85 3h7hB1 THR 181 HA -0.06 0.27 0.97 -0.75 4.39 4.81 3h7hB1 THR 181 HB -0.29 -0.03 -0.01 -0.04 4.32 3.95 3h7hB1 THR 181 HG23 -0.26 0.01 -0.09 -0.04 1.22 0.84 3h7hB1 VAL 182 H 0.04 0.59 0.32 -0.55 8.24 8.64 3h7hB1 VAL 182 HA 0.03 0.22 0.96 -0.75 4.13 4.59 3h7hB1 VAL 182 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 3h7hB1 VAL 182 HG13 0.02 0.10 -0.09 -0.04 0.97 0.96 3h7hB1 VAL 182 HG23 0.06 0.02 -0.28 -0.04 0.95 0.71 3h7hB1 LYS 183 H 0.02 0.21 0.18 -0.55 8.42 8.28 3h7hB1 LYS 183 HA 0.08 0.00 0.62 -0.75 4.32 4.27 3h7hB1 LYS 183 HB2 0.03 -0.08 -0.25 -0.04 1.87 1.53 3h7hB1 LYS 183 HB3 0.03 0.00 -0.05 -0.04 1.79 1.73 3h7hB1 LYS 183 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 3h7hB1 LYS 183 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 3h7hB1 LYS 183 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 3h7hB1 LYS 183 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3h7hB1 LYS 183 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3h7hB1 LYS 183 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 3h7hB1 CYS 184 H 0.07 0.72 0.08 -0.55 8.50 8.81 3h7hB1 CYS 184 HA 0.02 0.31 0.82 -0.75 4.58 4.97 3h7hB1 CYS 184 HB2 0.02 0.07 -0.35 -0.04 2.97 2.67 3h7hB1 CYS 184 HB3 0.01 -0.17 -0.37 -0.04 2.97 2.40 3h7hB1 LYS 185 H 0.01 0.54 0.23 -0.55 8.42 8.64 3h7hB1 LYS 185 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3h7hB1 LYS 185 HB2 0.00 0.06 0.21 -0.04 1.87 2.10 3h7hB1 LYS 185 HB3 0.00 -0.10 0.12 -0.04 1.79 1.78 3h7hB1 LYS 185 HG2 0.00 0.11 -0.13 -0.04 1.46 1.40 3h7hB1 LYS 185 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 3h7hB1 LYS 185 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3h7hB1 LYS 185 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 3h7hB1 LYS 185 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3h7hB1 LYS 185 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 3h7hB1 ILE 186 H 0.01 0.14 0.24 -0.55 8.25 8.09 3h7hB1 ILE 186 HA 0.01 -0.11 0.41 -0.75 4.18 3.74 3h7hB1 ILE 186 HB 0.02 0.06 0.18 -0.04 1.89 2.12 3h7hB1 ILE 186 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 3h7hB1 ILE 186 HG13 0.01 -0.19 0.14 -0.04 1.21 1.13 3h7hB1 ILE 186 HG23 0.01 0.02 0.07 -0.04 0.93 0.98 3h7hB1 ILE 186 HD13 0.03 0.03 -0.02 -0.04 0.88 0.87 3h7hB1 GLY 187 H -0.00 0.07 0.26 -0.55 8.43 8.21 3h7hB1 GLY 187 HA2 -0.00 0.06 0.42 -0.51 4.01 3.98 3h7hB1 GLY 187 HA3 0.00 0.19 0.59 -0.51 4.01 4.28 3h7hB1 GLU 188 H -0.00 0.51 -0.29 -0.55 8.60 8.27 3h7hB1 GLU 188 HA -0.01 0.20 0.83 -0.75 4.29 4.55 3h7hB1 GLU 188 HB2 -0.00 0.14 0.01 -0.04 2.09 2.20 3h7hB1 GLU 188 HB3 -0.00 -0.11 0.12 -0.04 1.99 1.96 3h7hB1 GLU 188 HG2 -0.00 0.14 -0.29 -0.04 2.34 2.15 3h7hB1 GLU 188 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.19 3h7hB1 GLU 189 H -0.02 0.13 -0.22 -0.55 8.60 7.95 3h7hB1 GLU 189 HA -0.02 0.06 0.13 -0.75 4.29 3.71 3h7hB1 GLU 189 HB2 -0.04 0.08 0.10 -0.04 2.09 2.18 3h7hB1 GLU 189 HB3 -0.05 0.09 0.03 -0.04 1.99 2.02 3h7hB1 GLU 189 HG2 -0.10 0.22 -0.00 -0.04 2.34 2.41 3h7hB1 GLU 189 HG3 -0.04 -0.04 -0.12 -0.04 2.34 2.11 3h7hB1 ARG 190 H -0.02 0.17 -0.09 -0.55 8.46 7.97 3h7hB1 ARG 190 HA -0.02 0.10 0.39 -0.75 4.34 4.07 3h7hB1 ARG 190 HB2 -0.03 0.10 0.09 -0.04 1.90 2.03 3h7hB1 ARG 190 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 3h7hB1 ARG 190 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 3h7hB1 ARG 190 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3h7hB1 ARG 190 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3h7hB1 ARG 190 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 3h7hB1 ALA 191 H -0.01 0.13 -0.22 -0.55 8.40 7.76 3h7hB1 ALA 191 HA -0.00 0.06 0.40 -0.75 4.34 4.04 3h7hB1 ALA 191 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 3h7hB1 THR 192 H -0.00 0.52 -0.29 -0.55 8.28 7.95 3h7hB1 THR 192 HA 0.00 0.01 0.45 -0.75 4.39 4.09 3h7hB1 THR 192 HB -0.00 0.10 0.03 -0.04 4.32 4.41 3h7hB1 THR 192 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 3h7hB1 ALA 193 H -0.00 0.63 -0.03 -0.55 8.40 8.45 3h7hB1 ALA 193 HA 0.01 0.03 0.46 -0.75 4.34 4.09 3h7hB1 ALA 193 HB3 0.00 0.05 0.05 -0.04 1.41 1.46 3h7hB1 ILE 194 H 0.00 0.50 -0.25 -0.55 8.25 7.95 3h7hB1 ILE 194 HA 0.00 0.00 0.38 -0.75 4.18 3.81 3h7hB1 ILE 194 HB 0.00 0.00 0.15 -0.04 1.89 2.00 3h7hB1 ILE 194 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.46 3h7hB1 ILE 194 HG13 -0.00 0.00 0.02 -0.04 1.21 1.18 3h7hB1 ILE 194 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 3h7hB1 ILE 194 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3h7hB1 SER 195 H 0.01 0.54 -0.11 -0.55 8.46 8.36 3h7hB1 SER 195 HA 0.02 0.00 0.48 -0.75 4.49 4.23 3h7hB1 SER 195 HB2 0.01 0.00 0.16 -0.04 3.95 4.07 3h7hB1 SER 195 HB3 0.01 0.00 0.16 -0.04 3.93 4.06 3h7hB1 LEU 196 H 0.02 0.60 -0.21 -0.55 8.37 8.24 3h7hB1 LEU 196 HA 0.05 0.07 0.48 -0.75 4.35 4.20 3h7hB1 LEU 196 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 3h7hB1 LEU 196 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 3h7hB1 LEU 196 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 3h7hB1 LEU 196 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3h7hB1 LEU 196 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3h7hB1 MET 197 H 0.03 0.41 -0.16 -0.55 8.47 8.19 3h7hB1 MET 197 HA 0.05 0.04 0.53 -0.75 4.52 4.39 3h7hB1 MET 197 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 3h7hB1 MET 197 HB3 0.02 0.13 0.18 -0.04 2.03 2.31 3h7hB1 MET 197 HG2 0.01 -0.02 0.00 -0.04 2.63 2.58 3h7hB1 MET 197 HG3 0.04 -0.01 -0.11 -0.04 2.56 2.44 3h7hB1 MET 197 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 3h7hB1 ARG 198 H 0.04 0.39 -0.15 -0.55 8.46 8.20 3h7hB1 ARG 198 HA 0.04 0.03 0.42 -0.75 4.34 4.08 3h7hB1 ARG 198 HB2 0.03 0.10 0.18 -0.04 1.90 2.18 3h7hB1 ARG 198 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 3h7hB1 ARG 198 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 3h7hB1 ARG 198 HG3 0.02 0.17 0.10 -0.04 1.67 1.92 3h7hB1 ARG 198 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 3h7hB1 ARG 198 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3h7hB1 LYS 199 H 0.08 0.47 -0.13 -0.55 8.42 8.29 3h7hB1 LYS 199 HA 0.13 0.00 0.39 -0.75 4.32 4.09 3h7hB1 LYS 199 HB2 0.08 0.00 0.12 -0.04 1.87 2.04 3h7hB1 LYS 199 HB3 0.10 0.06 0.15 -0.04 1.79 2.06 3h7hB1 LYS 199 HG2 0.13 -0.01 -0.10 -0.04 1.46 1.44 3h7hB1 LYS 199 HG3 0.22 -0.05 0.04 -0.04 1.46 1.64 3h7hB1 LYS 199 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.57 3h7hB1 LYS 199 HD3 0.02 0.07 0.04 -0.04 1.68 1.76 3h7hB1 LYS 199 HE2 -0.18 -0.03 0.02 -0.04 2.99 2.76 3h7hB1 LYS 199 HE3 -0.06 -0.10 -0.01 -0.04 2.99 2.78 3h7hB1 PHE 200 H 0.22 0.63 -0.12 -0.55 8.34 8.52 3h7hB1 PHE 200 HA 0.03 -0.04 0.52 -0.75 4.62 4.38 3h7hB1 PHE 200 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 3h7hB1 PHE 200 HB3 -0.00 0.12 0.18 -0.04 3.06 3.32 3h7hB1 PHE 200 HD2 -0.02 -0.05 -0.10 -0.04 7.28 7.07 3h7hB1 PHE 200 HE2 -0.03 0.07 -0.03 -0.04 7.38 7.35 3h7hB1 PHE 200 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.24 3h7hB1 ILE 201 H 0.15 0.47 -0.16 -0.55 8.25 8.15 3h7hB1 ILE 201 HA -0.15 0.02 0.37 -0.75 4.18 3.67 3h7hB1 ILE 201 HB 0.02 0.09 0.19 -0.04 1.89 2.15 3h7hB1 ILE 201 HG12 0.12 -0.03 0.04 -0.04 1.49 1.57 3h7hB1 ILE 201 HG13 0.21 0.14 0.10 -0.04 1.21 1.62 3h7hB1 ILE 201 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 3h7hB1 ILE 201 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.84 3h7hB1 ALA 202 H -0.03 0.60 -0.12 -0.55 8.40 8.31 3h7hB1 ALA 202 HA -0.14 -0.03 0.31 -0.75 4.34 3.72 3h7hB1 ALA 202 HB3 -0.15 0.01 0.11 -0.04 1.41 1.33 3h7hB1 TYR 203 H -0.04 0.48 -0.29 -0.55 8.29 7.89 3h7hB1 TYR 203 HA -0.10 0.07 0.53 -0.75 4.56 4.30 3h7hB1 TYR 203 HB2 -0.14 0.09 0.14 -0.04 3.06 3.11 3h7hB1 TYR 203 HB3 -0.11 0.02 0.06 -0.04 2.98 2.90 3h7hB1 TYR 203 HD2 -0.05 0.06 0.03 -0.04 7.15 7.15 3h7hB1 TYR 203 HE2 -0.02 -0.05 -0.01 -0.04 6.85 6.72 3h7hB1 GLN 204 H -0.34 0.46 -0.28 -0.55 8.47 7.75 3h7hB1 GLN 204 HA -0.38 0.02 0.22 -0.75 4.36 3.47 3h7hB1 GLN 204 HB2 -0.55 -0.06 0.12 -0.04 2.15 1.62 3h7hB1 GLN 204 HB3 -0.69 0.15 0.17 -0.04 2.02 1.61 3h7hB1 GLN 204 HG2 -0.78 0.18 0.11 -0.04 2.40 1.87 3h7hB1 GLN 204 HG3 -1.89 -0.06 -0.16 -0.04 2.39 0.23 3h7hB1 GLN 204 HE21 -0.16 -0.09 0.03 -0.04 6.97 6.70 3h7hB1 GLN 204 HE22 -0.45 0.03 0.03 -0.04 7.69 7.26 3h7hB1 PHE 205 H -0.20 0.15 -0.31 -0.55 8.34 7.43 3h7hB1 PHE 205 HA -0.04 0.21 0.87 -0.75 4.62 4.91 3h7hB1 PHE 205 HB2 -0.05 0.01 0.07 -0.04 3.15 3.14 3h7hB1 PHE 205 HB3 -0.03 -0.03 0.19 -0.04 3.06 3.14 3h7hB1 PHE 205 HD2 -0.04 0.06 -0.01 -0.04 7.28 7.25 3h7hB1 PHE 205 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 3h7hB1 PHE 205 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 3h7hB1 THR 206 H 0.02 0.51 -0.29 -0.55 8.28 7.97 3h7hB1 THR 206 HA 0.06 0.18 0.90 -0.75 4.39 4.77 3h7hB1 THR 206 HB 0.09 -0.12 0.14 -0.04 4.32 4.39 3h7hB1 THR 206 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 3h7hB1 ASP 207 H 0.05 0.12 0.11 -0.55 8.40 8.13 3h7hB1 ASP 207 HA 0.02 0.23 0.81 -0.75 4.63 4.94 3h7hB1 ASP 207 HB2 0.03 -0.03 0.11 -0.04 2.71 2.77 3h7hB1 ASP 207 HB3 0.02 0.00 0.17 -0.04 2.70 2.85 3h7hB1 THR 208 H 0.07 0.03 -0.39 -0.55 8.28 7.43 3h7hB1 THR 208 HA -0.02 0.22 0.76 -0.75 4.39 4.59 3h7hB1 THR 208 HB -0.10 0.02 0.10 -0.04 4.32 4.30 3h7hB1 THR 208 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.00 3h7hB1 PRO 209 HA -0.05 0.09 0.36 -0.51 4.44 4.34 3h7hB1 PRO 209 HB2 -0.10 0.12 -0.08 -0.04 2.28 2.17 3h7hB1 PRO 209 HB3 -0.09 0.15 0.04 -0.04 2.02 2.08 3h7hB1 PRO 209 HG2 -0.05 -0.06 -0.14 -0.04 2.03 1.74 3h7hB1 PRO 209 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 3h7hB1 PRO 209 HD2 -0.02 0.10 -0.20 -0.04 3.68 3.51 3h7hB1 PRO 209 HD3 -0.00 0.23 -0.23 -0.04 3.65 3.60 3h7hB1 LEU 210 H -0.11 0.15 0.12 -0.55 8.37 7.97 3h7hB1 LEU 210 HA -0.02 0.04 0.66 -0.75 4.35 4.28 3h7hB1 LEU 210 HB2 0.16 0.04 0.17 -0.04 1.64 1.96 3h7hB1 LEU 210 HB3 0.22 -0.08 0.02 -0.04 1.64 1.77 3h7hB1 LEU 210 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 3h7hB1 LEU 210 HD13 -0.10 0.05 -0.10 -0.04 0.93 0.74 3h7hB1 LEU 210 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 3h7hB1 GLN 211 H -0.02 0.09 0.15 -0.55 8.47 8.13 3h7hB1 GLN 211 HA 0.02 0.28 0.76 -0.75 4.36 4.66 3h7hB1 GLN 211 HB2 -0.46 -0.12 0.06 -0.04 2.15 1.59 3h7hB1 GLN 211 HB3 -0.41 -0.06 0.12 -0.04 2.02 1.64 3h7hB1 GLN 211 HG2 -0.12 0.10 -0.18 -0.04 2.40 2.16 3h7hB1 GLN 211 HG3 -0.14 0.14 -0.13 -0.04 2.39 2.22 3h7hB1 GLN 211 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.78 3h7hB1 GLN 211 HE22 -0.13 0.04 -0.03 -0.04 7.69 7.53 3h7hB1 ILE 212 H 0.07 -0.01 -0.06 -0.55 8.25 7.70 3h7hB1 ILE 212 HA 0.09 0.03 0.68 -0.75 4.18 4.22 3h7hB1 ILE 212 HB 0.05 0.07 0.09 -0.04 1.89 2.05 3h7hB1 ILE 212 HG12 0.09 -0.06 -0.01 -0.04 1.49 1.47 3h7hB1 ILE 212 HG13 0.06 0.07 -0.22 -0.04 1.21 1.07 3h7hB1 ILE 212 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 3h7hB1 ILE 212 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 3h7hB1 LYS 213 H 0.02 0.56 0.32 -0.55 8.42 8.77 3h7hB1 LYS 213 HA -0.07 0.23 0.73 -0.75 4.32 4.45 3h7hB1 LYS 213 HB2 -0.03 -0.06 -0.03 -0.04 1.87 1.70 3h7hB1 LYS 213 HB3 -0.03 0.01 0.01 -0.04 1.79 1.75 3h7hB1 LYS 213 HG2 0.03 -0.08 -0.06 -0.04 1.46 1.31 3h7hB1 LYS 213 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 3h7hB1 LYS 213 HD2 0.08 -0.00 -0.06 -0.04 1.69 1.67 3h7hB1 LYS 213 HD3 0.07 0.16 -0.51 -0.04 1.68 1.35 3h7hB1 LYS 213 HE2 0.25 -0.06 0.04 -0.04 2.99 3.19 3h7hB1 LYS 213 HE3 0.38 -0.06 -0.03 -0.04 2.99 3.24 3h7hB1 SER 214 H -0.02 0.20 0.27 -0.55 8.46 8.37 3h7hB1 SER 214 HA -0.10 0.13 0.37 -0.75 4.49 4.14 3h7hB1 SER 214 HB2 -0.05 0.02 0.10 -0.04 3.95 3.98 3h7hB1 SER 214 HB3 -0.06 0.21 -0.11 -0.04 3.93 3.93 3h7hB1 VAL 215 H -0.03 0.32 0.18 -0.55 8.24 8.16 3h7hB1 VAL 215 HA 0.06 0.26 0.95 -0.75 4.13 4.65 3h7hB1 VAL 215 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 3h7hB1 VAL 215 HG13 0.04 0.00 -0.11 -0.04 0.97 0.87 3h7hB1 VAL 215 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 3h7hB1 VAL 216 H 0.11 0.68 0.30 -0.55 8.24 8.77 3h7hB1 VAL 216 HA 0.01 0.17 0.94 -0.75 4.13 4.49 3h7hB1 VAL 216 HB 0.02 -0.06 0.07 -0.04 2.12 2.12 3h7hB1 VAL 216 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 3h7hB1 VAL 216 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 3h7hB1 ALA 217 H 0.00 0.23 0.03 -0.55 8.40 8.11 3h7hB1 ALA 217 HA 0.03 0.17 0.82 -0.75 4.34 4.60 3h7hB1 ALA 217 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 3h7hB1 PRO 218 HA -0.05 0.10 0.52 -0.51 4.44 4.50 3h7hB1 PRO 218 HB2 -0.01 -0.14 0.01 -0.04 2.28 2.09 3h7hB1 PRO 218 HB3 -0.04 0.19 0.13 -0.04 2.02 2.27 3h7hB1 PRO 218 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 3h7hB1 PRO 218 HG3 -0.10 0.16 0.03 -0.04 2.03 2.08 3h7hB1 PRO 218 HD2 0.06 0.05 0.11 -0.04 3.68 3.87 3h7hB1 PRO 218 HD3 0.16 0.17 -0.24 -0.04 3.65 3.69 3h7hB1 GLU 219 H -0.11 0.17 0.18 -0.55 8.60 8.30 3h7hB1 GLU 219 HA -0.18 0.07 0.24 -0.75 4.29 3.67 3h7hB1 GLU 219 HB2 -0.20 0.02 0.18 -0.04 2.09 2.04 3h7hB1 GLU 219 HB3 -0.48 -0.01 0.13 -0.04 1.99 1.59 3h7hB1 GLU 219 HG2 -0.41 0.01 0.01 -0.04 2.34 1.91 3h7hB1 GLU 219 HG3 -0.75 0.01 -0.10 -0.04 2.34 1.46 3h7hB1 HIS 220 H -0.07 0.06 -0.16 -0.55 8.41 7.69 3h7hB1 HIS 220 HA -0.01 0.23 0.77 -0.75 4.63 4.86 3h7hB1 HIS 220 HB2 -0.00 0.00 0.04 -0.04 3.26 3.27 3h7hB1 HIS 220 HB3 0.00 0.00 0.14 -0.04 3.20 3.30 3h7hB1 HIS 220 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 3h7hB1 HIS 220 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 3h7hB1 VAL 221 H -0.03 0.31 -0.26 -0.55 8.24 7.71 3h7hB1 VAL 221 HA -0.02 0.07 0.57 -0.75 4.13 4.00 3h7hB1 VAL 221 HB -0.13 0.11 0.08 -0.04 2.12 2.14 3h7hB1 VAL 221 HG13 -0.78 -0.03 -0.18 -0.04 0.97 -0.06 3h7hB1 VAL 221 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.91 3h7hB1 LYS 222 H -0.02 0.23 0.19 -0.55 8.42 8.27 3h7hB1 LYS 222 HA -0.04 0.07 0.96 -0.75 4.32 4.56 3h7hB1 LYS 222 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 3h7hB1 LYS 222 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 3h7hB1 LYS 222 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.35 3h7hB1 LYS 222 HG3 0.03 0.15 -0.41 -0.04 1.46 1.18 3h7hB1 LYS 222 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 3h7hB1 LYS 222 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 3h7hB1 LYS 222 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 3h7hB1 LYS 222 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3h7hB1 GLY 223 H -0.02 0.08 0.14 -0.55 8.43 8.09 3h7hB1 GLY 223 HA2 0.05 0.17 0.37 -0.51 4.01 4.08 3h7hB1 GLY 223 HA3 0.10 0.19 0.56 -0.51 4.01 4.35 3h7hB1 TYR 224 H -0.16 0.22 -0.19 -0.55 8.29 7.61 3h7hB1 TYR 224 HA -0.05 0.09 0.42 -0.75 4.56 4.27 3h7hB1 TYR 224 HB2 -0.13 0.03 -0.05 -0.04 3.06 2.86 3h7hB1 TYR 224 HB3 -0.07 0.00 -0.08 -0.04 2.98 2.80 3h7hB1 TYR 224 HD2 -0.30 0.06 -0.27 -0.04 7.15 6.60 3h7hB1 TYR 224 HE2 -0.43 0.02 -0.10 -0.04 6.85 6.30 3h7hB1 ILE 225 H 0.05 0.63 0.28 -0.55 8.25 8.66 3h7hB1 ILE 225 HA -0.09 0.22 0.70 -0.75 4.18 4.25 3h7hB1 ILE 225 HB 0.04 0.08 0.07 -0.04 1.89 2.04 3h7hB1 ILE 225 HG12 0.02 0.03 -0.06 -0.04 1.49 1.43 3h7hB1 ILE 225 HG13 0.04 -0.01 -0.25 -0.04 1.21 0.95 3h7hB1 ILE 225 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3h7hB1 ILE 225 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.69 3h7hB1 TYR 226 H 0.23 0.64 0.34 -0.55 8.29 8.94 3h7hB1 TYR 226 HA 0.14 0.32 1.08 -0.75 4.56 5.34 3h7hB1 TYR 226 HB2 0.03 -0.03 0.17 -0.04 3.06 3.19 3h7hB1 TYR 226 HB3 0.05 -0.01 -0.04 -0.04 2.98 2.94 3h7hB1 TYR 226 HD2 0.03 0.06 -0.10 -0.04 7.15 7.09 3h7hB1 TYR 226 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.72 3h7hB1 VAL 227 H 0.25 0.75 0.37 -0.55 8.24 9.06 3h7hB1 VAL 227 HA 0.12 0.23 1.09 -0.75 4.13 4.82 3h7hB1 VAL 227 HB 0.17 -0.03 0.06 -0.04 2.12 2.27 3h7hB1 VAL 227 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 3h7hB1 VAL 227 HG23 0.08 0.00 -0.21 -0.04 0.95 0.78 3h7hB1 GLU 228 H 0.09 0.68 0.30 -0.55 8.60 9.12 3h7hB1 GLU 228 HA 0.15 0.36 0.93 -0.75 4.29 4.98 3h7hB1 GLU 228 HB2 0.02 -0.02 -0.04 -0.04 2.09 2.02 3h7hB1 GLU 228 HB3 0.01 -0.21 0.17 -0.04 1.99 1.93 3h7hB1 GLU 228 HG2 -0.05 -0.05 -0.20 -0.04 2.34 2.00 3h7hB1 GLU 228 HG3 -0.04 0.12 -0.17 -0.04 2.34 2.21 3h7hB1 ALA 229 H 0.29 0.74 0.31 -0.55 8.40 9.19 3h7hB1 ALA 229 HA 0.11 0.12 0.58 -0.75 4.34 4.40 3h7hB1 ALA 229 HB3 0.12 -0.01 -0.18 -0.04 1.41 1.31 3h7hB1 TYR 230 H 0.36 0.24 0.14 -0.55 8.29 8.48 3h7hB1 TYR 230 HA 0.20 0.08 0.72 -0.75 4.56 4.80 3h7hB1 TYR 230 HB2 0.22 0.00 0.13 -0.04 3.06 3.36 3h7hB1 TYR 230 HB3 0.12 0.03 0.02 -0.04 2.98 3.10 3h7hB1 TYR 230 HD2 0.11 0.02 -0.00 -0.04 7.15 7.24 3h7hB1 TYR 230 HE2 0.06 0.04 -0.26 -0.04 6.85 6.65 3h7hB1 LYS 231 H 0.04 0.11 -0.02 -0.55 8.42 8.00 3h7hB1 LYS 231 HA -0.01 0.30 0.96 -0.75 4.32 4.81 3h7hB1 LYS 231 HB2 -1.16 -0.06 0.04 -0.04 1.87 0.65 3h7hB1 LYS 231 HB3 -0.37 -0.13 0.03 -0.04 1.79 1.28 3h7hB1 LYS 231 HG2 -0.06 0.13 -0.05 -0.04 1.46 1.43 3h7hB1 LYS 231 HG3 -0.08 -0.01 -0.30 -0.04 1.46 1.03 3h7hB1 LYS 231 HD2 -0.30 -0.00 -0.03 -0.04 1.69 1.31 3h7hB1 LYS 231 HD3 -0.17 -0.04 -0.01 -0.04 1.68 1.42 3h7hB1 LYS 231 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3h7hB1 LYS 231 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 3h7hB1 GLN 232 H -0.53 0.27 0.10 -0.55 8.47 7.77 3h7hB1 GLN 232 HA -1.55 0.12 0.36 -0.75 4.36 2.53 3h7hB1 GLN 232 HB2 -1.11 0.07 0.11 -0.04 2.15 1.18 3h7hB1 GLN 232 HB3 -0.43 0.01 0.08 -0.04 2.02 1.64 3h7hB1 GLN 232 HG2 -0.40 -0.02 -0.07 -0.04 2.40 1.87 3h7hB1 GLN 232 HG3 -0.80 0.01 0.01 -0.04 2.39 1.56 3h7hB1 GLN 232 HE21 0.02 0.07 0.13 -0.04 6.97 7.15 3h7hB1 GLN 232 HE22 -0.08 -0.12 0.07 -0.04 7.69 7.52 3h7hB1 THR 233 H -0.33 0.10 -0.21 -0.55 8.28 7.29 3h7hB1 THR 233 HA -0.17 0.00 0.31 -0.75 4.39 3.77 3h7hB1 THR 233 HB -0.06 0.00 0.02 -0.04 4.32 4.24 3h7hB1 THR 233 HG23 -0.11 0.01 0.03 -0.04 1.22 1.10 3h7hB1 HIS 234 H -0.32 0.16 -0.37 -0.55 8.41 7.34 3h7hB1 HIS 234 HA -0.05 0.11 0.43 -0.75 4.63 4.36 3h7hB1 HIS 234 HB2 -0.07 0.15 0.01 -0.04 3.26 3.31 3h7hB1 HIS 234 HB3 -0.01 -0.03 -0.13 -0.04 3.20 2.99 3h7hB1 HIS 234 HD2 -0.02 0.00 -0.12 -0.04 6.97 6.79 3h7hB1 HIS 234 HE1 0.08 0.07 -0.00 -0.04 7.75 7.85 3h7hB1 VAL 235 H -0.23 0.28 -0.28 -0.55 8.24 7.46 3h7hB1 VAL 235 HA -0.04 0.04 0.47 -0.75 4.13 3.84 3h7hB1 VAL 235 HB -0.33 0.14 0.11 -0.04 2.12 2.00 3h7hB1 VAL 235 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 3h7hB1 VAL 235 HG23 -0.39 0.01 -0.12 -0.04 0.95 0.40 3h7hB1 LYS 236 H -0.18 0.41 -0.07 -0.55 8.42 8.02 3h7hB1 LYS 236 HA -0.13 0.08 0.30 -0.75 4.32 3.82 3h7hB1 LYS 236 HB2 -0.24 0.02 0.06 -0.04 1.87 1.67 3h7hB1 LYS 236 HB3 -0.15 0.01 0.14 -0.04 1.79 1.75 3h7hB1 LYS 236 HG2 -0.20 -0.03 -0.21 -0.04 1.46 0.98 3h7hB1 LYS 236 HG3 -0.87 0.11 0.02 -0.04 1.46 0.68 3h7hB1 LYS 236 HD2 -0.21 0.01 -0.01 -0.04 1.69 1.43 3h7hB1 LYS 236 HD3 -0.12 -0.06 -0.02 -0.04 1.68 1.43 3h7hB1 LYS 236 HE2 -0.15 -0.04 -0.04 -0.04 2.99 2.71 3h7hB1 LYS 236 HE3 -0.57 0.10 -0.02 -0.04 2.99 2.46 3h7hB1 GLN 237 H -0.03 0.52 -0.21 -0.55 8.47 8.21 3h7hB1 GLN 237 HA 0.02 0.01 0.38 -0.75 4.36 4.02 3h7hB1 GLN 237 HB2 0.01 0.00 0.14 -0.04 2.15 2.26 3h7hB1 GLN 237 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 3h7hB1 GLN 237 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 3h7hB1 GLN 237 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 3h7hB1 GLN 237 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3h7hB1 GLN 237 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 3h7hB1 ALA 238 H -0.00 0.38 -0.29 -0.55 8.40 7.94 3h7hB1 ALA 238 HA -0.04 0.07 0.41 -0.75 4.34 4.03 3h7hB1 ALA 238 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 3h7hB1 ILE 239 H 0.02 0.48 -0.18 -0.55 8.25 8.02 3h7hB1 ILE 239 HA -0.01 0.08 0.50 -0.75 4.18 4.00 3h7hB1 ILE 239 HB 0.01 -0.11 0.03 -0.04 1.89 1.78 3h7hB1 ILE 239 HG12 0.03 0.20 -0.03 -0.04 1.49 1.65 3h7hB1 ILE 239 HG13 0.19 -0.02 -0.25 -0.04 1.21 1.09 3h7hB1 ILE 239 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 3h7hB1 ILE 239 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.63 3h7hB1 GLU 240 H 0.02 0.32 -0.41 -0.55 8.60 7.99 3h7hB1 GLU 240 HA -0.40 0.00 0.39 -0.75 4.29 3.52 3h7hB1 GLU 240 HB2 0.10 0.00 0.10 -0.04 2.09 2.25 3h7hB1 GLU 240 HB3 -0.07 0.00 0.06 -0.04 1.99 1.94 3h7hB1 GLU 240 HG2 -0.22 0.00 -0.11 -0.04 2.34 1.97 3h7hB1 GLU 240 HG3 -0.40 -0.05 0.02 -0.04 2.34 1.87 3h7hB1 GLY 241 H -0.35 0.12 0.11 -0.55 8.43 7.77 3h7hB1 GLY 241 HA2 -0.15 -0.02 0.30 -0.51 4.01 3.63 3h7hB1 GLY 241 HA3 -0.10 0.16 0.43 -0.51 4.01 3.99 3h7hB1 VAL 242 H -0.11 0.54 -0.49 -0.55 8.24 7.63 3h7hB1 VAL 242 HA -0.04 0.08 0.62 -0.75 4.13 4.04 3h7hB1 VAL 242 HB -0.04 0.11 0.13 -0.04 2.12 2.29 3h7hB1 VAL 242 HG13 -0.01 -0.07 -0.09 -0.04 0.97 0.76 3h7hB1 VAL 242 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.80 3h7hB1 GLY 243 H -0.04 0.27 0.17 -0.55 8.43 8.29 3h7hB1 GLY 243 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 3h7hB1 GLY 243 HA3 -0.03 0.08 0.33 -0.51 4.01 3.87 3h7hB1 ASN 244 H -0.02 0.12 -0.14 -0.55 8.53 7.94 3h7hB1 ASN 244 HA -0.01 0.08 0.43 -0.75 4.76 4.50 3h7hB1 ASN 244 HB2 -0.01 0.04 0.00 -0.04 2.88 2.87 3h7hB1 ASN 244 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.73 3h7hB1 ASN 244 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 3h7hB1 ASN 244 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.67 3h7hB1 LEU 245 H -0.03 0.48 -0.50 -0.55 8.37 7.77 3h7hB1 LEU 245 HA -0.00 0.26 0.82 -0.75 4.35 4.67 3h7hB1 LEU 245 HB2 -0.02 0.19 0.01 -0.04 1.64 1.78 3h7hB1 LEU 245 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 3h7hB1 LEU 245 HG -0.01 -0.15 -0.19 -0.04 1.64 1.25 3h7hB1 LEU 245 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 3h7hB1 LEU 245 HD23 0.01 0.00 -0.24 -0.04 0.89 0.63 3h7hB1 ARG 246 H -0.04 0.46 -0.18 -0.55 8.46 8.14 3h7hB1 ARG 246 HA -0.13 0.06 0.29 -0.75 4.34 3.81 3h7hB1 ARG 246 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 3h7hB1 ARG 246 HB3 -0.09 0.04 0.11 -0.04 1.80 1.82 3h7hB1 ARG 246 HG2 -0.03 0.02 0.09 -0.04 1.67 1.71 3h7hB1 ARG 246 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 3h7hB1 ARG 246 HD2 -0.03 0.06 0.08 -0.04 3.22 3.29 3h7hB1 ARG 246 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3h7hB1 LEU 247 H -0.01 0.14 -0.28 -0.55 8.37 7.68 3h7hB1 LEU 247 HA 0.04 0.14 0.58 -0.75 4.35 4.35 3h7hB1 LEU 247 HB2 0.02 -0.00 -0.06 -0.04 1.64 1.56 3h7hB1 LEU 247 HB3 0.04 0.02 0.11 -0.04 1.64 1.78 3h7hB1 LEU 247 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 3h7hB1 LEU 247 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 3h7hB1 LEU 247 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 3h7hB1 GLY 248 H -0.00 0.47 -0.45 -0.55 8.43 7.90 3h7hB1 GLY 248 HA2 0.02 0.14 0.88 -0.51 4.01 4.54 3h7hB1 GLY 248 HA3 0.01 -0.03 0.39 -0.51 4.01 3.88 3h7hB1 TYR 249 H -0.04 0.31 -0.23 -0.55 8.29 7.77 3h7hB1 TYR 249 HA -0.23 0.09 0.26 -0.75 4.56 3.93 3h7hB1 TYR 249 HB2 -0.37 0.02 0.05 -0.04 3.06 2.72 3h7hB1 TYR 249 HB3 -0.84 0.03 0.09 -0.04 2.98 2.22 3h7hB1 TYR 249 HD2 -1.26 0.02 -0.12 -0.04 7.15 5.75 3h7hB1 TYR 249 HE2 -0.45 0.12 -0.04 -0.04 6.85 6.43 3h7hB1 TRP 250 H -0.07 0.10 -0.12 -0.55 7.97 7.33 3h7hB1 TRP 250 HA -0.23 0.13 0.50 -0.75 4.62 4.27 3h7hB1 TRP 250 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 3h7hB1 TRP 250 HB3 -0.04 0.00 0.02 -0.04 3.23 3.17 3h7hB1 TRP 250 HD1 0.05 0.02 0.01 -0.04 7.22 7.26 3h7hB1 TRP 250 HE1 0.08 0.00 -0.01 -0.04 10.20 10.23 3h7hB1 TRP 250 HE3 -0.18 0.03 0.01 -0.04 7.59 7.41 3h7hB1 TRP 250 HZ2 0.12 -0.00 -0.02 -0.04 7.44 7.49 3h7hB1 TRP 250 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.02 3h7hB1 TRP 250 HH2 0.16 -0.00 -0.03 -0.04 7.19 7.28 3h7hB1 ASN 251 H 0.08 0.17 -0.27 -0.55 8.53 7.97 3h7hB1 ASN 251 HA 0.04 0.14 0.84 -0.75 4.76 5.02 3h7hB1 ASN 251 HB2 0.08 -0.03 0.00 -0.04 2.88 2.89 3h7hB1 ASN 251 HB3 0.05 0.01 -0.08 -0.04 2.79 2.72 3h7hB1 ASN 251 HD21 0.06 0.02 -0.11 -0.04 7.03 6.96 3h7hB1 ASN 251 HD22 0.11 -0.03 -0.12 -0.04 7.74 7.67 3h7hB1 GLN 252 H 0.02 0.22 0.14 -0.55 8.47 8.30 3h7hB1 GLN 252 HA 0.06 0.25 0.83 -0.75 4.36 4.75 3h7hB1 GLN 252 HB2 0.01 -0.12 0.02 -0.04 2.15 2.02 3h7hB1 GLN 252 HB3 0.16 0.06 0.00 -0.04 2.02 2.20 3h7hB1 GLN 252 HG2 -0.04 -0.08 -0.14 -0.04 2.40 2.10 3h7hB1 GLN 252 HG3 -0.01 0.23 -0.10 -0.04 2.39 2.48 3h7hB1 GLN 252 HE21 -0.22 0.25 -0.32 -0.04 6.97 6.64 3h7hB1 GLN 252 HE22 -0.09 0.58 -0.19 -0.04 7.69 7.94 3h7hB1 GLN 253 H 0.09 0.31 0.22 -0.55 8.47 8.55 3h7hB1 GLN 253 HA 0.14 0.15 0.90 -0.75 4.36 4.80 3h7hB1 GLN 253 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 3h7hB1 GLN 253 HB3 0.00 0.10 -0.00 -0.04 2.02 2.08 3h7hB1 GLN 253 HG2 0.03 0.04 -0.08 -0.04 2.40 2.36 3h7hB1 GLN 253 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 3h7hB1 GLN 253 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 3h7hB1 GLN 253 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 3h7hB1 MET 254 H 0.07 0.13 0.17 -0.55 8.47 8.30 3h7hB1 MET 254 HA -0.51 0.15 0.68 -0.75 4.52 4.09 3h7hB1 MET 254 HB2 -0.41 -0.04 0.12 -0.04 2.15 1.77 3h7hB1 MET 254 HB3 -0.25 -0.04 0.02 -0.04 2.03 1.72 3h7hB1 MET 254 HG2 -0.62 0.22 0.00 -0.04 2.63 2.19 3h7hB1 MET 254 HG3 -1.92 -0.01 0.04 -0.04 2.56 0.63 3h7hB1 MET 254 HE3 -0.18 -0.01 -0.08 -0.04 2.10 1.79 3h7hB1 VAL 255 H -0.30 0.68 0.30 -0.55 8.24 8.37 3h7hB1 VAL 255 HA -0.04 0.09 0.57 -0.75 4.13 3.99 3h7hB1 VAL 255 HB -0.11 -0.06 0.07 -0.04 2.12 1.99 3h7hB1 VAL 255 HG13 -0.02 0.05 -0.23 -0.04 0.97 0.73 3h7hB1 VAL 255 HG23 0.19 -0.00 -0.17 -0.04 0.95 0.92 3h7hB1 PRO 256 HA -0.09 0.05 0.46 -0.51 4.44 4.36 3h7hB1 PRO 256 HB2 -0.04 -0.10 0.03 -0.04 2.28 2.13 3h7hB1 PRO 256 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 3h7hB1 PRO 256 HG2 -0.03 0.04 0.07 -0.04 2.03 2.08 3h7hB1 PRO 256 HG3 -0.04 0.09 0.09 -0.04 2.03 2.13 3h7hB1 PRO 256 HD2 -0.02 0.05 0.18 -0.04 3.68 3.84 3h7hB1 PRO 256 HD3 -0.05 0.31 0.28 -0.04 3.65 4.15 3h7hB1 ILE 257 H -0.08 0.16 0.19 -0.55 8.25 7.98 3h7hB1 ILE 257 HA -0.09 0.13 0.30 -0.75 4.18 3.77 3h7hB1 ILE 257 HB -0.05 -0.03 0.15 -0.04 1.89 1.92 3h7hB1 ILE 257 HG12 -0.10 0.06 0.09 -0.04 1.49 1.50 3h7hB1 ILE 257 HG13 -0.09 -0.04 0.16 -0.04 1.21 1.20 3h7hB1 ILE 257 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 3h7hB1 ILE 257 HD13 -0.04 0.02 0.05 -0.04 0.88 0.86 3h7hB1 LYS 258 H -0.04 0.07 -0.17 -0.55 8.42 7.73 3h7hB1 LYS 258 HA -0.03 0.10 0.34 -0.75 4.32 3.98 3h7hB1 LYS 258 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 3h7hB1 LYS 258 HB3 -0.02 0.04 0.04 -0.04 1.79 1.82 3h7hB1 LYS 258 HG2 -0.02 0.04 0.03 -0.04 1.46 1.48 3h7hB1 LYS 258 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.37 3h7hB1 LYS 258 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3h7hB1 LYS 258 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 3h7hB1 LYS 258 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 3h7hB1 LYS 258 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3h7hB1 GLU 259 H -0.04 0.44 -0.56 -0.55 8.60 7.89 3h7hB1 GLU 259 HA -0.03 0.12 0.70 -0.75 4.29 4.33 3h7hB1 GLU 259 HB2 -0.03 0.16 0.01 -0.04 2.09 2.19 3h7hB1 GLU 259 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 3h7hB1 GLU 259 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.27 3h7hB1 GLU 259 HG3 -0.02 -0.10 -0.19 -0.04 2.34 1.99 3h7hB1 MET 260 H -0.05 0.54 -0.17 -0.55 8.47 8.23 3h7hB1 MET 260 HA -0.09 0.02 0.22 -0.75 4.52 3.92 3h7hB1 MET 260 HB2 -0.06 0.09 0.12 -0.04 2.15 2.26 3h7hB1 MET 260 HB3 -0.08 -0.02 0.00 -0.04 2.03 1.89 3h7hB1 MET 260 HG2 -0.10 -0.09 -0.03 -0.04 2.63 2.36 3h7hB1 MET 260 HG3 -0.09 0.11 -0.02 -0.04 2.56 2.53 3h7hB1 MET 260 HE3 -0.09 0.05 -0.04 -0.04 2.10 1.98 3h7hB1 THR 261 H -0.05 0.18 -0.19 -0.55 8.28 7.67 3h7hB1 THR 261 HA -0.06 0.13 0.48 -0.75 4.39 4.19 3h7hB1 THR 261 HB -0.04 0.02 0.01 -0.04 4.32 4.27 3h7hB1 THR 261 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 3h7hB1 ASP 262 H -0.05 0.20 -0.36 -0.55 8.40 7.65 3h7hB1 ASP 262 HA -0.03 0.04 0.44 -0.75 4.63 4.33 3h7hB1 ASP 262 HB2 -0.02 0.20 0.09 -0.04 2.71 2.94 3h7hB1 ASP 262 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 3h7hB1 VAL 263 H -0.12 0.32 -0.38 -0.55 8.24 7.51 3h7hB1 VAL 263 HA -0.23 0.01 0.39 -0.75 4.13 3.54 3h7hB1 VAL 263 HB -0.26 0.23 0.06 -0.04 2.12 2.10 3h7hB1 VAL 263 HG13 -0.75 -0.03 -0.11 -0.04 0.97 0.03 3h7hB1 VAL 263 HG23 -0.36 0.00 -0.02 -0.04 0.95 0.53 3h7hB1 LEU 264 H -0.10 0.34 -0.51 -0.55 8.37 7.56 3h7hB1 LEU 264 HA -0.09 0.09 0.57 -0.75 4.35 4.17 3h7hB1 LEU 264 HB2 -0.07 0.08 0.04 -0.04 1.64 1.65 3h7hB1 LEU 264 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 3h7hB1 LEU 264 HG -0.12 -0.02 -0.15 -0.04 1.64 1.30 3h7hB1 LEU 264 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3h7hB1 LEU 264 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 3h7hB1 LYS 265 H -0.05 0.28 -0.36 -0.55 8.42 7.73 3h7hB1 LYS 265 HA -0.02 0.03 0.57 -0.75 4.32 4.15 3h7hB1 LYS 265 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.88 3h7hB1 LYS 265 HB3 -0.02 0.10 0.10 -0.04 1.79 1.94 3h7hB1 LYS 265 HG2 -0.00 -0.06 -0.31 -0.04 1.46 1.04 3h7hB1 LYS 265 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 3h7hB1 LYS 265 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 3h7hB1 LYS 265 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 3h7hB1 LYS 265 HE2 -0.00 -0.03 -0.11 -0.04 2.99 2.81 3h7hB1 LYS 265 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 3h7hB1 VAL 266 H -0.01 0.25 0.19 -0.55 8.24 8.11 3h7hB1 VAL 266 HA 0.02 0.10 0.79 -0.75 4.13 4.28 3h7hB1 VAL 266 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 3h7hB1 VAL 266 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3h7hB1 VAL 266 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 3h7hB1 VAL 267 H 0.03 0.20 0.10 -0.55 8.24 8.03 3h7hB1 VAL 267 HA 0.01 0.19 0.92 -0.75 4.13 4.49 3h7hB1 VAL 267 HB 0.01 0.02 -0.04 -0.04 2.12 2.06 3h7hB1 VAL 267 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 3h7hB1 VAL 267 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 3h7hB1 LYS 268 H 0.01 0.24 0.10 -0.55 8.42 8.21 3h7hB1 LYS 268 HA 0.01 0.14 0.88 -0.75 4.32 4.60 3h7hB1 LYS 268 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 3h7hB1 LYS 268 HB3 0.01 0.08 -0.02 -0.04 1.79 1.81 3h7hB1 LYS 268 HG2 0.01 -0.07 -0.40 -0.04 1.46 0.97 3h7hB1 LYS 268 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 3h7hB1 LYS 268 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 3h7hB1 LYS 268 HD3 0.03 0.06 0.05 -0.04 1.68 1.77 3h7hB1 LYS 268 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3h7hB1 LYS 268 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 3h7hB1 GLU 269 H 0.00 0.15 -0.00 -0.55 8.60 8.20 3h7hB1 GLU 269 HA -0.00 0.15 0.27 -0.75 4.29 3.96 3h7hB1 GLU 269 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 3h7hB1 GLU 269 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 3h7hB1 GLU 269 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.28 3h7hB1 GLU 269 HG3 -0.01 -0.05 -0.12 -0.04 2.34 2.12