============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 5 1.000 1.841 13.477 -11.865 -99.200 -91.000 TYR 8 0.840 -2.676 3.174 -18.187 -99.200 -91.000 TYR 9 0.840 -3.200 -1.976 -11.551 -99.200 -91.000 TRP 17 1.040 1.248 -3.073 -19.450 -99.200 -91.000 TRP6 17 1.020 2.716 -2.221 -17.747 -99.200 -91.000 TRP 25 1.040 4.067 6.395 0.642 -99.200 -91.000 TRP6 25 1.020 5.981 4.964 0.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihwA15 MET 219 H -0.08 0.08 0.04 -0.55 8.47 7.96 1ihwA15 MET 219 HA 0.02 -0.05 0.18 -0.75 4.52 3.92 1ihwA15 MET 219 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 1ihwA15 MET 219 HB3 0.26 -0.06 0.06 -0.04 2.03 2.24 1ihwA15 MET 219 HG2 0.04 -0.00 0.04 -0.04 2.63 2.66 1ihwA15 MET 219 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 1ihwA15 MET 219 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1ihwA15 ILE 220 H -0.01 0.11 0.03 -0.55 8.25 7.84 1ihwA15 ILE 220 HA 0.01 0.15 0.48 -0.75 4.18 4.07 1ihwA15 ILE 220 HB 0.03 0.18 0.23 -0.04 1.89 2.28 1ihwA15 ILE 220 HG12 0.01 -0.14 0.05 -0.04 1.49 1.38 1ihwA15 ILE 220 HG13 0.04 0.03 0.01 -0.04 1.21 1.25 1ihwA15 ILE 220 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.83 1ihwA15 ILE 220 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 1ihwA15 GLN 221 H 0.28 0.17 -1.19 -0.55 8.47 7.18 1ihwA15 GLN 221 HA 0.09 0.12 0.48 -0.75 4.36 4.29 1ihwA15 GLN 221 HB2 0.17 0.05 0.08 -0.04 2.15 2.41 1ihwA15 GLN 221 HB3 0.04 0.00 0.14 -0.04 2.02 2.16 1ihwA15 GLN 221 HG2 0.05 0.04 -0.01 -0.04 2.40 2.44 1ihwA15 GLN 221 HG3 0.08 -0.09 -0.11 -0.04 2.39 2.23 1ihwA15 GLN 221 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1ihwA15 GLN 221 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1ihwA15 ASN 222 H -0.03 0.09 0.06 -0.55 8.53 8.10 1ihwA15 ASN 222 HA -0.01 0.19 0.78 -0.75 4.76 4.97 1ihwA15 ASN 222 HB2 -0.20 -0.04 0.27 -0.04 2.88 2.87 1ihwA15 ASN 222 HB3 -0.09 0.05 0.10 -0.04 2.79 2.81 1ihwA15 ASN 222 HD21 -0.07 0.05 0.05 -0.04 7.03 7.02 1ihwA15 ASN 222 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.67 1ihwA15 PHE 223 H 0.14 0.39 0.06 -0.55 8.34 8.38 1ihwA15 PHE 223 HA 0.02 0.07 0.92 -0.75 4.62 4.88 1ihwA15 PHE 223 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.09 1ihwA15 PHE 223 HB3 0.02 0.05 -0.05 -0.04 3.06 3.05 1ihwA15 PHE 223 HD2 0.01 0.01 -0.22 -0.04 7.28 7.04 1ihwA15 PHE 223 HE2 -0.00 -0.11 -0.02 -0.04 7.38 7.20 1ihwA15 PHE 223 HZ -0.01 -0.07 0.01 -0.04 7.32 7.21 1ihwA15 ARG 224 H 0.14 0.41 0.16 -0.55 8.46 8.62 1ihwA15 ARG 224 HA 0.08 0.35 0.98 -0.75 4.34 4.99 1ihwA15 ARG 224 HB2 0.11 -0.02 -0.05 -0.04 1.90 1.90 1ihwA15 ARG 224 HB3 0.08 -0.04 0.03 -0.04 1.80 1.82 1ihwA15 ARG 224 HG2 0.02 0.07 -0.04 -0.04 1.67 1.69 1ihwA15 ARG 224 HG3 0.03 -0.06 -0.27 -0.04 1.67 1.33 1ihwA15 ARG 224 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1ihwA15 ARG 224 HD3 0.02 0.00 -0.07 -0.04 3.22 3.13 1ihwA15 VAL 225 H 0.05 0.23 0.37 -0.55 8.24 8.33 1ihwA15 VAL 225 HA 0.22 0.31 1.02 -0.75 4.13 4.93 1ihwA15 VAL 225 HB 0.09 -0.06 -0.15 -0.04 2.12 1.96 1ihwA15 VAL 225 HG13 0.17 0.02 -0.14 -0.04 0.97 0.98 1ihwA15 VAL 225 HG23 0.10 -0.01 -0.35 -0.04 0.95 0.65 1ihwA15 TYR 226 H 0.38 0.28 0.31 -0.55 8.29 8.70 1ihwA15 TYR 226 HA 0.26 0.37 0.88 -0.75 4.56 5.32 1ihwA15 TYR 226 HB2 -0.10 -0.07 0.08 -0.04 3.06 2.92 1ihwA15 TYR 226 HB3 0.12 0.02 0.03 -0.04 2.98 3.11 1ihwA15 TYR 226 HD2 0.01 0.00 -0.15 -0.04 7.15 6.98 1ihwA15 TYR 226 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 1ihwA15 TYR 227 H 0.20 0.30 0.26 -0.55 8.29 8.50 1ihwA15 TYR 227 HA 0.45 0.29 0.78 -0.75 4.56 5.33 1ihwA15 TYR 227 HB2 0.11 0.08 0.06 -0.04 3.06 3.27 1ihwA15 TYR 227 HB3 0.17 0.01 -0.27 -0.04 2.98 2.85 1ihwA15 TYR 227 HD2 0.06 0.06 -0.30 -0.04 7.15 6.93 1ihwA15 TYR 227 HE2 0.01 0.04 -0.17 -0.04 6.85 6.69 1ihwA15 ARG 228 H 0.01 0.39 0.22 -0.55 8.46 8.52 1ihwA15 ARG 228 HA -0.26 0.18 0.72 -0.75 4.34 4.22 1ihwA15 ARG 228 HB2 -0.41 -0.02 0.10 -0.04 1.90 1.53 1ihwA15 ARG 228 HB3 -0.32 0.10 -0.07 -0.04 1.80 1.46 1ihwA15 ARG 228 HG2 -0.75 0.09 -0.52 -0.04 1.67 0.44 1ihwA15 ARG 228 HG3 -1.49 -0.14 -0.26 -0.04 1.67 -0.26 1ihwA15 ARG 228 HD2 -1.40 -0.00 0.00 -0.04 3.22 1.78 1ihwA15 ARG 228 HD3 -1.25 -0.03 -0.03 -0.04 3.22 1.87 1ihwA15 ASP 229 H -0.13 0.32 0.14 -0.55 8.40 8.18 1ihwA15 ASP 229 HA 0.06 0.18 0.72 -0.75 4.63 4.84 1ihwA15 ASP 229 HB2 -0.01 0.09 0.05 -0.04 2.71 2.80 1ihwA15 ASP 229 HB3 -0.03 -0.06 0.09 -0.04 2.70 2.66 1ihwA15 SER 230 H 0.01 0.15 0.14 -0.55 8.46 8.22 1ihwA15 SER 230 HA -0.03 0.19 0.54 -0.75 4.49 4.44 1ihwA15 SER 230 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 1ihwA15 SER 230 HB3 -0.01 0.03 0.11 -0.04 3.93 4.01 1ihwA15 ARG 231 H -0.01 -0.02 -0.24 -0.55 8.46 7.64 1ihwA15 ARG 231 HA -0.01 0.15 0.62 -0.75 4.34 4.34 1ihwA15 ARG 231 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.88 1ihwA15 ARG 231 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1ihwA15 ARG 231 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.63 1ihwA15 ARG 231 HG3 0.00 -0.10 0.01 -0.04 1.67 1.54 1ihwA15 ARG 231 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1ihwA15 ARG 231 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1ihwA15 ASP 232 H -0.05 0.12 -0.36 -0.55 8.40 7.57 1ihwA15 ASP 232 HA -0.04 0.17 0.53 -0.75 4.63 4.53 1ihwA15 ASP 232 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.56 1ihwA15 ASP 232 HB3 -0.04 -0.07 0.04 -0.04 2.70 2.59 1ihwA15 PRO 233 HA -0.18 0.14 0.35 -0.51 4.44 4.23 1ihwA15 PRO 233 HB2 -0.12 0.01 0.05 -0.04 2.28 2.18 1ihwA15 PRO 233 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 1ihwA15 PRO 233 HG2 -0.05 0.02 0.01 -0.04 2.03 1.97 1ihwA15 PRO 233 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 1ihwA15 PRO 233 HD2 -0.05 0.09 0.16 -0.04 3.68 3.85 1ihwA15 PRO 233 HD3 -0.05 0.16 0.07 -0.04 3.65 3.79 1ihwA15 VAL 234 H -0.09 -0.06 -1.03 -0.55 8.24 6.51 1ihwA15 VAL 234 HA -0.06 0.02 0.59 -0.75 4.13 3.93 1ihwA15 VAL 234 HB 0.04 0.02 0.03 -0.04 2.12 2.17 1ihwA15 VAL 234 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1ihwA15 VAL 234 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 1ihwA15 TRP 235 H 0.06 0.04 0.14 -0.55 7.97 7.66 1ihwA15 TRP 235 HA -0.06 0.07 0.15 -0.75 4.62 4.03 1ihwA15 TRP 235 HB2 0.04 -0.05 -0.02 -0.04 3.23 3.15 1ihwA15 TRP 235 HB3 0.10 0.02 0.03 -0.04 3.23 3.34 1ihwA15 TRP 235 HD1 -0.00 -0.05 0.06 -0.04 7.22 7.18 1ihwA15 TRP 235 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 1ihwA15 TRP 235 HE3 0.10 -0.06 -0.38 -0.04 7.59 7.21 1ihwA15 TRP 235 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 1ihwA15 TRP 235 HZ3 0.10 0.08 -0.41 -0.04 7.13 6.87 1ihwA15 TRP 235 HH2 0.04 0.06 -0.22 -0.04 7.19 7.03 1ihwA15 LYS 236 H 0.03 0.23 0.34 -0.55 8.42 8.47 1ihwA15 LYS 236 HA -0.05 0.11 0.90 -0.75 4.32 4.53 1ihwA15 LYS 236 HB2 -1.12 0.11 0.16 -0.04 1.87 0.98 1ihwA15 LYS 236 HB3 -0.33 -0.06 0.11 -0.04 1.79 1.48 1ihwA15 LYS 236 HG2 -0.12 -0.01 0.07 -0.04 1.46 1.36 1ihwA15 LYS 236 HG3 -0.25 0.07 -0.06 -0.04 1.46 1.17 1ihwA15 LYS 236 HD2 -0.06 -0.08 0.00 -0.04 1.69 1.51 1ihwA15 LYS 236 HD3 -0.26 0.00 -0.06 -0.04 1.68 1.32 1ihwA15 LYS 236 HE2 0.08 0.02 -0.00 -0.04 2.99 3.05 1ihwA15 LYS 236 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.96 1ihwA15 GLY 237 H -0.05 0.03 0.15 -0.55 8.43 8.01 1ihwA15 GLY 237 HA2 -0.07 0.01 0.32 -0.51 4.01 3.75 1ihwA15 GLY 237 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 1ihwA15 PRO 238 HA -0.76 0.22 0.43 -0.51 4.44 3.82 1ihwA15 PRO 238 HB2 -0.13 0.04 -0.00 -0.04 2.28 2.15 1ihwA15 PRO 238 HB3 -0.39 -0.02 0.05 -0.04 2.02 1.61 1ihwA15 PRO 238 HG2 -0.08 0.03 0.05 -0.04 2.03 1.99 1ihwA15 PRO 238 HG3 -0.08 0.02 0.05 -0.04 2.03 1.99 1ihwA15 PRO 238 HD2 -0.10 0.07 0.22 -0.04 3.68 3.82 1ihwA15 PRO 238 HD3 -0.19 0.10 0.19 -0.04 3.65 3.71 1ihwA15 ALA 239 H -0.04 0.11 0.44 -0.55 8.40 8.36 1ihwA15 ALA 239 HA 0.02 0.20 0.80 -0.75 4.34 4.61 1ihwA15 ALA 239 HB3 0.02 -0.03 -0.12 -0.04 1.41 1.24 1ihwA15 LYS 240 H 0.00 0.24 0.20 -0.55 8.42 8.32 1ihwA15 LYS 240 HA 0.04 0.21 0.85 -0.75 4.32 4.67 1ihwA15 LYS 240 HB2 0.02 -0.02 0.22 -0.04 1.87 2.05 1ihwA15 LYS 240 HB3 0.03 0.08 0.02 -0.04 1.79 1.87 1ihwA15 LYS 240 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1ihwA15 LYS 240 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1ihwA15 LYS 240 HD2 0.01 -0.14 -0.20 -0.04 1.69 1.32 1ihwA15 LYS 240 HD3 0.01 0.29 0.22 -0.04 1.68 2.15 1ihwA15 LYS 240 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 1ihwA15 LYS 240 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1ihwA15 LEU 241 H 0.08 0.32 0.21 -0.55 8.37 8.43 1ihwA15 LEU 241 HA 0.04 0.10 0.62 -0.75 4.35 4.35 1ihwA15 LEU 241 HB2 0.06 -0.01 -0.12 -0.04 1.64 1.54 1ihwA15 LEU 241 HB3 0.08 0.03 0.09 -0.04 1.64 1.80 1ihwA15 LEU 241 HG -0.03 0.03 -0.44 -0.04 1.64 1.15 1ihwA15 LEU 241 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1ihwA15 LEU 241 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1ihwA15 LEU 242 H 0.06 0.51 0.25 -0.55 8.37 8.64 1ihwA15 LEU 242 HA 0.06 0.19 0.87 -0.75 4.35 4.72 1ihwA15 LEU 242 HB2 0.11 -0.19 0.10 -0.04 1.64 1.62 1ihwA15 LEU 242 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 1ihwA15 LEU 242 HG 0.04 0.12 -0.22 -0.04 1.64 1.54 1ihwA15 LEU 242 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 1ihwA15 LEU 242 HD23 0.04 0.05 -0.33 -0.04 0.89 0.61 1ihwA15 TRP 243 H 0.23 0.13 0.22 -0.55 7.97 8.00 1ihwA15 TRP 243 HA -0.02 0.15 0.70 -0.75 4.62 4.70 1ihwA15 TRP 243 HB2 -0.02 0.02 0.09 -0.04 3.23 3.28 1ihwA15 TRP 243 HB3 -0.02 -0.15 0.09 -0.04 3.23 3.12 1ihwA15 TRP 243 HD1 -0.01 0.04 0.00 -0.04 7.22 7.21 1ihwA15 TRP 243 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1ihwA15 TRP 243 HE3 -0.01 -0.05 -0.26 -0.04 7.59 7.23 1ihwA15 TRP 243 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.38 1ihwA15 TRP 243 HZ3 -0.01 -0.05 -0.13 -0.04 7.13 6.90 1ihwA15 TRP 243 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.08 1ihwA15 LYS 244 H -0.85 0.21 0.13 -0.55 8.42 7.35 1ihwA15 LYS 244 HA -0.27 0.17 0.81 -0.75 4.32 4.27 1ihwA15 LYS 244 HB2 -0.20 0.05 -0.28 -0.04 1.87 1.40 1ihwA15 LYS 244 HB3 -0.30 -0.03 0.08 -0.04 1.79 1.49 1ihwA15 LYS 244 HG2 -0.23 0.06 -0.14 -0.04 1.46 1.11 1ihwA15 LYS 244 HG3 -0.16 0.02 0.02 -0.04 1.46 1.31 1ihwA15 LYS 244 HD2 -0.24 0.02 -0.10 -0.04 1.69 1.32 1ihwA15 LYS 244 HD3 -0.22 -0.04 -0.07 -0.04 1.68 1.31 1ihwA15 LYS 244 HE2 -0.15 0.01 -0.04 -0.04 2.99 2.77 1ihwA15 LYS 244 HE3 -0.14 0.00 -0.05 -0.04 2.99 2.76 1ihwA15 GLY 245 H -0.41 0.34 0.07 -0.55 8.43 7.88 1ihwA15 GLY 245 HA2 -0.40 0.14 0.66 -0.51 4.01 3.89 1ihwA15 GLY 245 HA3 -0.75 -0.10 0.38 -0.51 4.01 3.03 1ihwA15 GLU 246 H -0.07 0.06 0.10 -0.55 8.60 8.15 1ihwA15 GLU 246 HA -0.02 0.15 0.44 -0.75 4.29 4.11 1ihwA15 GLU 246 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 1ihwA15 GLU 246 HB3 0.05 -0.08 0.21 -0.04 1.99 2.12 1ihwA15 GLU 246 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 1ihwA15 GLU 246 HG3 0.07 -0.05 0.09 -0.04 2.34 2.40 1ihwA15 GLY 247 H 0.04 0.13 0.10 -0.55 8.43 8.16 1ihwA15 GLY 247 HA2 0.02 0.19 0.51 -0.51 4.01 4.22 1ihwA15 GLY 247 HA3 0.04 0.00 0.44 -0.51 4.01 3.98 1ihwA15 ALA 248 H 0.06 0.78 -0.55 -0.55 8.40 8.15 1ihwA15 ALA 248 HA 0.09 0.09 0.74 -0.75 4.34 4.51 1ihwA15 ALA 248 HB3 0.20 -0.02 -0.21 -0.04 1.41 1.34 1ihwA15 VAL 249 H 0.11 0.56 0.15 -0.55 8.24 8.51 1ihwA15 VAL 249 HA 0.14 0.20 0.81 -0.75 4.13 4.52 1ihwA15 VAL 249 HB 0.05 0.05 -0.09 -0.04 2.12 2.09 1ihwA15 VAL 249 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1ihwA15 VAL 249 HG23 0.07 -0.04 -0.15 -0.04 0.95 0.79 1ihwA15 VAL 250 H 0.25 0.30 0.21 -0.55 8.24 8.45 1ihwA15 VAL 250 HA 0.05 0.23 0.88 -0.75 4.13 4.53 1ihwA15 VAL 250 HB 0.21 -0.27 0.23 -0.04 2.12 2.26 1ihwA15 VAL 250 HG13 0.01 0.06 -0.04 -0.04 0.97 0.96 1ihwA15 VAL 250 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.93 1ihwA15 ILE 251 H -0.03 0.41 0.37 -0.55 8.25 8.45 1ihwA15 ILE 251 HA 0.00 0.32 0.90 -0.75 4.18 4.65 1ihwA15 ILE 251 HB -0.07 -0.07 0.03 -0.04 1.89 1.73 1ihwA15 ILE 251 HG12 -0.15 0.02 -0.02 -0.04 1.49 1.29 1ihwA15 ILE 251 HG13 -0.24 -0.08 -0.29 -0.04 1.21 0.56 1ihwA15 ILE 251 HG23 -0.01 0.03 -0.39 -0.04 0.93 0.52 1ihwA15 ILE 251 HD13 -0.52 0.01 -0.21 -0.04 0.88 0.13 1ihwA15 GLN 252 H -0.03 0.28 0.19 -0.55 8.47 8.36 1ihwA15 GLN 252 HA -0.04 0.17 0.80 -0.75 4.36 4.53 1ihwA15 GLN 252 HB2 -0.00 -0.03 -0.20 -0.04 2.15 1.87 1ihwA15 GLN 252 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1ihwA15 GLN 252 HG2 -0.00 0.31 -0.33 -0.04 2.40 2.33 1ihwA15 GLN 252 HG3 -0.01 -0.12 -0.34 -0.04 2.39 1.89 1ihwA15 GLN 252 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1ihwA15 GLN 252 HE22 0.01 0.08 -0.04 -0.04 7.69 7.70 1ihwA15 ASP 253 H -0.03 0.17 0.06 -0.55 8.40 8.05 1ihwA15 ASP 253 HA 0.02 0.16 0.80 -0.75 4.63 4.86 1ihwA15 ASP 253 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 1ihwA15 ASP 253 HB3 0.06 -0.21 0.22 -0.04 2.70 2.73 1ihwA15 ASN 254 H 0.03 0.03 0.07 -0.55 8.53 8.11 1ihwA15 ASN 254 HA 0.02 0.18 0.52 -0.75 4.76 4.73 1ihwA15 ASN 254 HB2 0.02 -0.03 0.14 -0.04 2.88 2.96 1ihwA15 ASN 254 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 1ihwA15 ASN 254 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 1ihwA15 ASN 254 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1ihwA15 SER 255 H 0.01 0.13 0.02 -0.55 8.46 8.07 1ihwA15 SER 255 HA 0.00 0.24 0.72 -0.75 4.49 4.70 1ihwA15 SER 255 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1ihwA15 SER 255 HB3 0.00 0.02 0.17 -0.04 3.93 4.07 1ihwA15 ASP 256 H -0.00 0.28 -0.58 -0.55 8.40 7.56 1ihwA15 ASP 256 HA -0.01 0.10 0.61 -0.75 4.63 4.58 1ihwA15 ASP 256 HB2 0.00 -0.12 -0.06 -0.04 2.71 2.49 1ihwA15 ASP 256 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 1ihwA15 ILE 257 H -0.02 0.14 0.11 -0.55 8.25 7.93 1ihwA15 ILE 257 HA -0.03 0.29 0.92 -0.75 4.18 4.61 1ihwA15 ILE 257 HB -0.03 -0.04 0.09 -0.04 1.89 1.87 1ihwA15 ILE 257 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1ihwA15 ILE 257 HG13 -0.01 -0.08 -0.03 -0.04 1.21 1.04 1ihwA15 ILE 257 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 1ihwA15 ILE 257 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1ihwA15 LYS 258 H -0.05 0.44 0.34 -0.55 8.42 8.59 1ihwA15 LYS 258 HA -0.04 0.14 0.79 -0.75 4.32 4.46 1ihwA15 LYS 258 HB2 -0.07 -0.01 -0.06 -0.04 1.87 1.69 1ihwA15 LYS 258 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 1ihwA15 LYS 258 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 1ihwA15 LYS 258 HG3 -0.03 -0.01 -0.74 -0.04 1.46 0.65 1ihwA15 LYS 258 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 1ihwA15 LYS 258 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1ihwA15 LYS 258 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1ihwA15 LYS 258 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1ihwA15 VAL 259 H -0.03 0.16 0.15 -0.55 8.24 7.98 1ihwA15 VAL 259 HA 0.00 0.13 0.80 -0.75 4.13 4.32 1ihwA15 VAL 259 HB -0.01 0.01 0.05 -0.04 2.12 2.13 1ihwA15 VAL 259 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1ihwA15 VAL 259 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.77 1ihwA15 VAL 260 H 0.03 0.30 0.12 -0.55 8.24 8.15 1ihwA15 VAL 260 HA 0.03 0.20 0.85 -0.75 4.13 4.45 1ihwA15 VAL 260 HB 0.02 0.05 0.01 -0.04 2.12 2.16 1ihwA15 VAL 260 HG13 0.11 0.04 -0.13 -0.04 0.97 0.95 1ihwA15 VAL 260 HG23 -0.10 0.01 -0.32 -0.04 0.95 0.49 1ihwA15 PRO 261 HA 0.06 0.12 0.52 -0.51 4.44 4.63 1ihwA15 PRO 261 HB2 0.05 -0.08 -0.03 -0.04 2.28 2.18 1ihwA15 PRO 261 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1ihwA15 PRO 261 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1ihwA15 PRO 261 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1ihwA15 PRO 261 HD2 0.05 0.17 0.20 -0.04 3.68 4.05 1ihwA15 PRO 261 HD3 0.03 0.16 0.13 -0.04 3.65 3.92 1ihwA15 ARG 262 H 0.06 0.68 0.01 -0.55 8.46 8.65 1ihwA15 ARG 262 HA 0.08 0.11 0.23 -0.75 4.34 4.01 1ihwA15 ARG 262 HB2 0.04 0.03 -0.19 -0.04 1.90 1.74 1ihwA15 ARG 262 HB3 0.04 -0.07 0.02 -0.04 1.80 1.75 1ihwA15 ARG 262 HG2 0.05 0.01 -0.27 -0.04 1.67 1.42 1ihwA15 ARG 262 HG3 0.05 0.02 -0.03 -0.04 1.67 1.67 1ihwA15 ARG 262 HD2 -0.00 0.09 -0.01 -0.04 3.22 3.26 1ihwA15 ARG 262 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1ihwA15 ARG 263 H 0.06 0.07 -0.25 -0.55 8.46 7.79 1ihwA15 ARG 263 HA 0.09 0.12 0.43 -0.75 4.34 4.22 1ihwA15 ARG 263 HB2 0.05 -0.05 0.10 -0.04 1.90 1.95 1ihwA15 ARG 263 HB3 0.04 0.01 -0.03 -0.04 1.80 1.78 1ihwA15 ARG 263 HG2 0.06 0.05 0.16 -0.04 1.67 1.90 1ihwA15 ARG 263 HG3 0.05 -0.00 0.08 -0.04 1.67 1.76 1ihwA15 ARG 263 HD2 0.03 0.01 0.01 -0.04 3.22 3.22 1ihwA15 ARG 263 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1ihwA15 LYS 264 H 0.10 0.40 -0.93 -0.55 8.42 7.43 1ihwA15 LYS 264 HA 0.04 0.15 0.79 -0.75 4.32 4.54 1ihwA15 LYS 264 HB2 0.03 -0.12 -0.07 -0.04 1.87 1.68 1ihwA15 LYS 264 HB3 0.08 0.06 0.05 -0.04 1.79 1.93 1ihwA15 LYS 264 HG2 -0.00 0.05 0.09 -0.04 1.46 1.55 1ihwA15 LYS 264 HG3 -0.09 -0.13 0.24 -0.04 1.46 1.44 1ihwA15 LYS 264 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.48 1ihwA15 LYS 264 HD3 -0.07 0.07 0.00 -0.04 1.68 1.63 1ihwA15 LYS 264 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1ihwA15 LYS 264 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.88 1ihwA15 ALA 265 H 0.22 0.44 -0.13 -0.55 8.40 8.38 1ihwA15 ALA 265 HA 0.51 0.30 0.90 -0.75 4.34 5.29 1ihwA15 ALA 265 HB3 0.19 -0.04 -0.08 -0.04 1.41 1.44 1ihwA15 LYS 266 H 0.25 0.33 0.25 -0.55 8.42 8.69 1ihwA15 LYS 266 HA 0.06 0.14 0.81 -0.75 4.32 4.59 1ihwA15 LYS 266 HB2 -0.11 -0.08 0.05 -0.04 1.87 1.69 1ihwA15 LYS 266 HB3 -0.10 0.01 -0.09 -0.04 1.79 1.57 1ihwA15 LYS 266 HG2 -0.03 0.09 -0.01 -0.04 1.46 1.46 1ihwA15 LYS 266 HG3 -0.16 -0.00 -0.44 -0.04 1.46 0.81 1ihwA15 LYS 266 HD2 -0.62 -0.04 -0.09 -0.04 1.69 0.90 1ihwA15 LYS 266 HD3 -0.25 -0.01 -0.05 -0.04 1.68 1.33 1ihwA15 LYS 266 HE2 -0.10 0.05 -0.09 -0.04 2.99 2.81 1ihwA15 LYS 266 HE3 -1.40 -0.02 -0.11 -0.04 2.99 1.43 1ihwA15 ILE 267 H 0.04 0.16 0.10 -0.55 8.25 8.00 1ihwA15 ILE 267 HA 0.11 0.17 0.74 -0.75 4.18 4.45 1ihwA15 ILE 267 HB 0.03 -0.04 0.19 -0.04 1.89 2.03 1ihwA15 ILE 267 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.41 1ihwA15 ILE 267 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.10 1ihwA15 ILE 267 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1ihwA15 ILE 267 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1ihwA15 ILE 268 H 0.17 0.63 0.39 -0.55 8.25 8.89 1ihwA15 ILE 268 HA 0.06 0.10 0.83 -0.75 4.18 4.41 1ihwA15 ILE 268 HB 0.16 -0.03 -0.04 -0.04 1.89 1.94 1ihwA15 ILE 268 HG12 0.15 0.09 -0.15 -0.04 1.49 1.53 1ihwA15 ILE 268 HG13 0.12 -0.03 -0.11 -0.04 1.21 1.15 1ihwA15 ILE 268 HG23 0.01 0.04 0.03 -0.04 0.93 0.96 1ihwA15 ILE 268 HD13 -0.15 0.01 -0.15 -0.04 0.88 0.54 1ihwA15 ARG 269 H 0.03 0.11 0.18 -0.55 8.46 8.24 1ihwA15 ARG 269 HA -0.23 0.18 0.79 -0.75 4.34 4.32 1ihwA15 ARG 269 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1ihwA15 ARG 269 HB3 -0.06 -0.03 0.10 -0.04 1.80 1.78 1ihwA15 ARG 269 HG2 -0.12 -0.02 0.01 -0.04 1.67 1.50 1ihwA15 ARG 269 HG3 -0.27 -0.01 0.05 -0.04 1.67 1.40 1ihwA15 ARG 269 HD2 -1.11 0.10 0.13 -0.04 3.22 2.29 1ihwA15 ARG 269 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 1ihwA15 ASP 270 H -0.35 0.43 0.18 -0.55 8.40 8.11 1ihwA15 ASP 270 HA -0.05 0.15 0.41 -0.75 4.63 4.39 1ihwA15 ASP 270 HB2 -0.17 0.12 0.03 -0.04 2.71 2.65 1ihwA15 ASP 270 HB3 -0.07 -0.01 0.00 -0.04 2.70 2.59