============================================================================= 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 2.005 13.545 -12.025 -99.200 -91.000 TYR 8 0.840 -2.679 3.246 -18.005 -99.200 -91.000 TYR 9 0.840 -3.396 -1.913 -11.507 -99.200 -91.000 TRP 17 1.040 0.870 -2.842 -19.788 -99.200 -91.000 TRP6 17 1.020 2.313 -2.096 -18.015 -99.200 -91.000 TRP 25 1.040 3.991 6.586 0.752 -99.200 -91.000 TRP6 25 1.020 5.924 5.174 0.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihwA19 MET 219 H -0.00 0.11 0.09 -0.55 8.47 8.13 1ihwA19 MET 219 HA 0.02 -0.03 0.13 -0.75 4.52 3.88 1ihwA19 MET 219 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1ihwA19 MET 219 HB3 0.00 -0.03 0.07 -0.04 2.03 2.04 1ihwA19 MET 219 HG2 0.00 -0.00 0.04 -0.04 2.63 2.63 1ihwA19 MET 219 HG3 -0.01 -0.00 0.04 -0.04 2.56 2.55 1ihwA19 MET 219 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1ihwA19 ILE 220 H 0.01 0.19 0.11 -0.55 8.25 8.01 1ihwA19 ILE 220 HA 0.10 0.02 0.60 -0.75 4.18 4.15 1ihwA19 ILE 220 HB 0.11 0.03 0.00 -0.04 1.89 1.99 1ihwA19 ILE 220 HG12 -0.01 -0.04 0.13 -0.04 1.49 1.54 1ihwA19 ILE 220 HG13 0.06 -0.01 0.19 -0.04 1.21 1.40 1ihwA19 ILE 220 HG23 -0.15 -0.01 -0.02 -0.04 0.93 0.70 1ihwA19 ILE 220 HD13 0.03 0.00 0.01 -0.04 0.88 0.89 1ihwA19 GLN 221 H 0.50 0.05 0.08 -0.55 8.47 8.55 1ihwA19 GLN 221 HA 0.07 0.18 0.59 -0.75 4.36 4.44 1ihwA19 GLN 221 HB2 -0.14 -0.03 0.16 -0.04 2.15 2.10 1ihwA19 GLN 221 HB3 -0.03 0.02 0.18 -0.04 2.02 2.15 1ihwA19 GLN 221 HG2 0.08 0.09 -0.09 -0.04 2.40 2.44 1ihwA19 GLN 221 HG3 0.21 -0.00 0.10 -0.04 2.39 2.65 1ihwA19 GLN 221 HE21 0.02 0.03 -0.01 -0.04 6.97 6.98 1ihwA19 GLN 221 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1ihwA19 ASN 222 H -0.14 0.10 0.12 -0.55 8.53 8.06 1ihwA19 ASN 222 HA 0.00 0.21 0.74 -0.75 4.76 4.95 1ihwA19 ASN 222 HB2 -0.14 -0.10 0.26 -0.04 2.88 2.86 1ihwA19 ASN 222 HB3 -0.06 0.07 0.07 -0.04 2.79 2.83 1ihwA19 ASN 222 HD21 -0.04 0.06 0.04 -0.04 7.03 7.05 1ihwA19 ASN 222 HD22 -0.03 0.00 0.01 -0.04 7.74 7.69 1ihwA19 PHE 223 H 0.17 0.36 0.16 -0.55 8.34 8.47 1ihwA19 PHE 223 HA 0.01 0.05 0.97 -0.75 4.62 4.90 1ihwA19 PHE 223 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 1ihwA19 PHE 223 HB3 0.01 0.12 -0.01 -0.04 3.06 3.13 1ihwA19 PHE 223 HD2 0.00 0.21 -0.23 -0.04 7.28 7.22 1ihwA19 PHE 223 HE2 -0.01 -0.11 -0.03 -0.04 7.38 7.20 1ihwA19 PHE 223 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1ihwA19 ARG 224 H 0.13 0.31 0.12 -0.55 8.46 8.47 1ihwA19 ARG 224 HA 0.06 0.32 0.94 -0.75 4.34 4.91 1ihwA19 ARG 224 HB2 0.10 -0.02 -0.02 -0.04 1.90 1.92 1ihwA19 ARG 224 HB3 0.02 -0.03 0.05 -0.04 1.80 1.79 1ihwA19 ARG 224 HG2 0.01 0.09 -0.05 -0.04 1.67 1.67 1ihwA19 ARG 224 HG3 0.02 -0.07 -0.24 -0.04 1.67 1.34 1ihwA19 ARG 224 HD2 0.05 0.00 -0.06 -0.04 3.22 3.17 1ihwA19 ARG 224 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1ihwA19 VAL 225 H 0.01 0.27 0.35 -0.55 8.24 8.32 1ihwA19 VAL 225 HA 0.19 0.33 1.01 -0.75 4.13 4.91 1ihwA19 VAL 225 HB 0.06 -0.06 -0.15 -0.04 2.12 1.93 1ihwA19 VAL 225 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 1ihwA19 VAL 225 HG23 0.09 -0.01 -0.34 -0.04 0.95 0.65 1ihwA19 TYR 226 H 0.35 0.28 0.31 -0.55 8.29 8.68 1ihwA19 TYR 226 HA 0.26 0.35 0.88 -0.75 4.56 5.29 1ihwA19 TYR 226 HB2 -0.17 -0.06 0.07 -0.04 3.06 2.86 1ihwA19 TYR 226 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 1ihwA19 TYR 226 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1ihwA19 TYR 226 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 1ihwA19 TYR 227 H 0.21 0.33 0.25 -0.55 8.29 8.53 1ihwA19 TYR 227 HA 0.42 0.30 0.78 -0.75 4.56 5.31 1ihwA19 TYR 227 HB2 0.12 0.08 0.03 -0.04 3.06 3.24 1ihwA19 TYR 227 HB3 0.16 0.01 -0.26 -0.04 2.98 2.86 1ihwA19 TYR 227 HD2 0.07 0.03 -0.29 -0.04 7.15 6.92 1ihwA19 TYR 227 HE2 0.01 0.07 -0.17 -0.04 6.85 6.73 1ihwA19 ARG 228 H 0.04 0.38 0.22 -0.55 8.46 8.55 1ihwA19 ARG 228 HA -0.22 0.19 0.83 -0.75 4.34 4.39 1ihwA19 ARG 228 HB2 -0.31 -0.04 0.10 -0.04 1.90 1.61 1ihwA19 ARG 228 HB3 -0.28 0.12 -0.03 -0.04 1.80 1.57 1ihwA19 ARG 228 HG2 -0.73 0.19 -0.62 -0.04 1.67 0.47 1ihwA19 ARG 228 HG3 -1.29 -0.15 -0.23 -0.04 1.67 -0.04 1ihwA19 ARG 228 HD2 -0.57 0.01 -0.07 -0.04 3.22 2.55 1ihwA19 ARG 228 HD3 -1.48 -0.03 -0.10 -0.04 3.22 1.56 1ihwA19 ASP 229 H -0.12 0.28 0.22 -0.55 8.40 8.23 1ihwA19 ASP 229 HA 0.06 0.17 0.71 -0.75 4.63 4.82 1ihwA19 ASP 229 HB2 0.01 -0.10 0.14 -0.04 2.71 2.72 1ihwA19 ASP 229 HB3 0.01 0.07 0.06 -0.04 2.70 2.81 1ihwA19 SER 230 H 0.01 0.16 0.13 -0.55 8.46 8.21 1ihwA19 SER 230 HA -0.03 0.17 0.45 -0.75 4.49 4.33 1ihwA19 SER 230 HB2 0.00 0.01 0.09 -0.04 3.95 4.02 1ihwA19 SER 230 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1ihwA19 ARG 231 H -0.02 -0.06 -0.69 -0.55 8.46 7.14 1ihwA19 ARG 231 HA -0.01 0.14 0.63 -0.75 4.34 4.33 1ihwA19 ARG 231 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.89 1ihwA19 ARG 231 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1ihwA19 ARG 231 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 1ihwA19 ARG 231 HG3 0.00 -0.12 -0.03 -0.04 1.67 1.48 1ihwA19 ARG 231 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1ihwA19 ARG 231 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1ihwA19 ASP 232 H -0.05 0.19 -0.02 -0.55 8.40 7.98 1ihwA19 ASP 232 HA -0.04 0.19 0.58 -0.75 4.63 4.60 1ihwA19 ASP 232 HB2 -0.04 0.02 0.08 -0.04 2.71 2.73 1ihwA19 ASP 232 HB3 -0.03 0.10 -0.26 -0.04 2.70 2.47 1ihwA19 PRO 233 HA -0.18 0.12 0.34 -0.51 4.44 4.21 1ihwA19 PRO 233 HB2 -0.12 0.01 0.07 -0.04 2.28 2.21 1ihwA19 PRO 233 HB3 -0.11 0.03 0.11 -0.04 2.02 2.01 1ihwA19 PRO 233 HG2 -0.05 0.02 0.03 -0.04 2.03 1.98 1ihwA19 PRO 233 HG3 -0.05 0.04 0.06 -0.04 2.03 2.03 1ihwA19 PRO 233 HD2 -0.05 0.09 0.18 -0.04 3.68 3.86 1ihwA19 PRO 233 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 1ihwA19 VAL 234 H -0.10 -0.06 -1.19 -0.55 8.24 6.34 1ihwA19 VAL 234 HA -0.10 0.06 0.58 -0.75 4.13 3.91 1ihwA19 VAL 234 HB -0.03 0.03 -0.01 -0.04 2.12 2.07 1ihwA19 VAL 234 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 1ihwA19 VAL 234 HG23 -0.02 -0.03 -0.06 -0.04 0.95 0.80 1ihwA19 TRP 235 H 0.16 0.03 0.13 -0.55 7.97 7.74 1ihwA19 TRP 235 HA -0.04 0.09 0.30 -0.75 4.62 4.22 1ihwA19 TRP 235 HB2 0.02 -0.05 0.02 -0.04 3.23 3.18 1ihwA19 TRP 235 HB3 0.09 0.04 0.01 -0.04 3.23 3.34 1ihwA19 TRP 235 HD1 -0.01 -0.04 0.03 -0.04 7.22 7.16 1ihwA19 TRP 235 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.10 1ihwA19 TRP 235 HE3 0.09 -0.06 -0.31 -0.04 7.59 7.27 1ihwA19 TRP 235 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1ihwA19 TRP 235 HZ3 0.11 0.10 -0.41 -0.04 7.13 6.89 1ihwA19 TRP 235 HH2 0.04 0.07 -0.24 -0.04 7.19 7.01 1ihwA19 LYS 236 H 0.13 0.19 0.25 -0.55 8.42 8.44 1ihwA19 LYS 236 HA -0.06 0.09 0.90 -0.75 4.32 4.50 1ihwA19 LYS 236 HB2 -0.42 -0.06 0.07 -0.04 1.87 1.42 1ihwA19 LYS 236 HB3 -1.30 0.08 0.16 -0.04 1.79 0.70 1ihwA19 LYS 236 HG2 -0.19 0.09 0.00 -0.04 1.46 1.32 1ihwA19 LYS 236 HG3 -0.11 -0.12 0.18 -0.04 1.46 1.36 1ihwA19 LYS 236 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.54 1ihwA19 LYS 236 HD3 -0.14 0.01 -0.04 -0.04 1.68 1.47 1ihwA19 LYS 236 HE2 0.12 -0.05 -0.00 -0.04 2.99 3.02 1ihwA19 LYS 236 HE3 0.14 0.02 -0.00 -0.04 2.99 3.11 1ihwA19 GLY 237 H -0.04 0.03 0.15 -0.55 8.43 8.02 1ihwA19 GLY 237 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 1ihwA19 GLY 237 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1ihwA19 PRO 238 HA -0.76 0.21 0.47 -0.51 4.44 3.85 1ihwA19 PRO 238 HB2 -0.18 0.04 0.01 -0.04 2.28 2.11 1ihwA19 PRO 238 HB3 -0.60 -0.02 0.06 -0.04 2.02 1.42 1ihwA19 PRO 238 HG2 -0.09 0.03 0.05 -0.04 2.03 1.98 1ihwA19 PRO 238 HG3 -0.10 0.02 0.06 -0.04 2.03 1.96 1ihwA19 PRO 238 HD2 -0.08 0.06 0.22 -0.04 3.68 3.85 1ihwA19 PRO 238 HD3 -0.13 0.10 0.19 -0.04 3.65 3.76 1ihwA19 ALA 239 H -0.08 0.18 0.44 -0.55 8.40 8.39 1ihwA19 ALA 239 HA 0.00 0.22 0.79 -0.75 4.34 4.60 1ihwA19 ALA 239 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.19 1ihwA19 LYS 240 H -0.01 0.25 0.21 -0.55 8.42 8.32 1ihwA19 LYS 240 HA 0.03 0.20 0.87 -0.75 4.32 4.66 1ihwA19 LYS 240 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1ihwA19 LYS 240 HB3 0.03 0.06 0.06 -0.04 1.79 1.89 1ihwA19 LYS 240 HG2 0.01 0.00 -0.03 -0.04 1.46 1.41 1ihwA19 LYS 240 HG3 0.01 0.12 0.13 -0.04 1.46 1.67 1ihwA19 LYS 240 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1ihwA19 LYS 240 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1ihwA19 LYS 240 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1ihwA19 LYS 240 HE3 0.01 0.10 0.04 -0.04 2.99 3.10 1ihwA19 LEU 241 H 0.07 0.33 0.23 -0.55 8.37 8.45 1ihwA19 LEU 241 HA 0.04 0.11 0.63 -0.75 4.35 4.37 1ihwA19 LEU 241 HB2 0.07 0.00 -0.09 -0.04 1.64 1.58 1ihwA19 LEU 241 HB3 0.10 0.01 0.15 -0.04 1.64 1.85 1ihwA19 LEU 241 HG -0.01 0.04 -0.39 -0.04 1.64 1.23 1ihwA19 LEU 241 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1ihwA19 LEU 241 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.59 1ihwA19 LEU 242 H 0.06 0.48 0.26 -0.55 8.37 8.63 1ihwA19 LEU 242 HA 0.06 0.18 0.86 -0.75 4.35 4.69 1ihwA19 LEU 242 HB2 0.11 -0.17 0.11 -0.04 1.64 1.64 1ihwA19 LEU 242 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.65 1ihwA19 LEU 242 HG 0.04 0.13 -0.21 -0.04 1.64 1.57 1ihwA19 LEU 242 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.70 1ihwA19 LEU 242 HD23 0.04 0.05 -0.34 -0.04 0.89 0.59 1ihwA19 TRP 243 H 0.23 0.13 0.23 -0.55 7.97 8.01 1ihwA19 TRP 243 HA -0.01 0.17 0.75 -0.75 4.62 4.78 1ihwA19 TRP 243 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1ihwA19 TRP 243 HB3 -0.02 -0.14 0.08 -0.04 3.23 3.11 1ihwA19 TRP 243 HD1 -0.01 0.04 0.01 -0.04 7.22 7.22 1ihwA19 TRP 243 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.16 1ihwA19 TRP 243 HE3 -0.01 -0.06 -0.27 -0.04 7.59 7.21 1ihwA19 TRP 243 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1ihwA19 TRP 243 HZ3 -0.01 -0.06 -0.13 -0.04 7.13 6.89 1ihwA19 TRP 243 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.08 1ihwA19 LYS 244 H -0.99 0.22 0.16 -0.55 8.42 7.25 1ihwA19 LYS 244 HA -0.24 0.15 0.81 -0.75 4.32 4.29 1ihwA19 LYS 244 HB2 -0.19 0.06 -0.18 -0.04 1.87 1.52 1ihwA19 LYS 244 HB3 -0.31 -0.02 0.06 -0.04 1.79 1.48 1ihwA19 LYS 244 HG2 -0.25 0.01 -0.22 -0.04 1.46 0.96 1ihwA19 LYS 244 HG3 -0.18 0.04 0.05 -0.04 1.46 1.33 1ihwA19 LYS 244 HD2 -0.19 -0.00 -0.05 -0.04 1.69 1.40 1ihwA19 LYS 244 HD3 -0.21 -0.03 -0.05 -0.04 1.68 1.34 1ihwA19 LYS 244 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.71 1ihwA19 LYS 244 HE3 -0.15 0.02 -0.03 -0.04 2.99 2.78 1ihwA19 GLY 245 H -0.31 0.35 0.10 -0.55 8.43 8.03 1ihwA19 GLY 245 HA2 -0.41 0.14 0.66 -0.51 4.01 3.89 1ihwA19 GLY 245 HA3 -0.64 -0.10 0.38 -0.51 4.01 3.14 1ihwA19 GLU 246 H 0.03 0.06 0.11 -0.55 8.60 8.25 1ihwA19 GLU 246 HA -0.01 0.15 0.45 -0.75 4.29 4.13 1ihwA19 GLU 246 HB2 0.10 0.01 0.09 -0.04 2.09 2.25 1ihwA19 GLU 246 HB3 0.05 -0.07 0.21 -0.04 1.99 2.13 1ihwA19 GLU 246 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 1ihwA19 GLU 246 HG3 0.08 -0.05 0.09 -0.04 2.34 2.41 1ihwA19 GLY 247 H 0.04 0.14 0.10 -0.55 8.43 8.16 1ihwA19 GLY 247 HA2 0.03 0.19 0.52 -0.51 4.01 4.24 1ihwA19 GLY 247 HA3 0.04 0.00 0.45 -0.51 4.01 3.98 1ihwA19 ALA 248 H 0.06 0.76 -0.65 -0.55 8.40 8.03 1ihwA19 ALA 248 HA 0.09 0.12 0.72 -0.75 4.34 4.51 1ihwA19 ALA 248 HB3 0.16 -0.01 -0.19 -0.04 1.41 1.33 1ihwA19 VAL 249 H 0.10 0.50 0.15 -0.55 8.24 8.43 1ihwA19 VAL 249 HA 0.15 0.14 0.78 -0.75 4.13 4.45 1ihwA19 VAL 249 HB 0.05 0.07 -0.05 -0.04 2.12 2.15 1ihwA19 VAL 249 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1ihwA19 VAL 249 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.84 1ihwA19 VAL 250 H 0.25 0.30 0.20 -0.55 8.24 8.44 1ihwA19 VAL 250 HA 0.05 0.24 0.88 -0.75 4.13 4.55 1ihwA19 VAL 250 HB 0.21 -0.25 0.22 -0.04 2.12 2.27 1ihwA19 VAL 250 HG13 0.01 0.05 -0.04 -0.04 0.97 0.94 1ihwA19 VAL 250 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.92 1ihwA19 ILE 251 H -0.02 0.41 0.37 -0.55 8.25 8.45 1ihwA19 ILE 251 HA 0.00 0.33 0.90 -0.75 4.18 4.66 1ihwA19 ILE 251 HB -0.09 -0.10 0.02 -0.04 1.89 1.68 1ihwA19 ILE 251 HG12 -0.13 0.05 -0.04 -0.04 1.49 1.33 1ihwA19 ILE 251 HG13 -0.23 -0.09 -0.24 -0.04 1.21 0.62 1ihwA19 ILE 251 HG23 -0.01 0.02 -0.36 -0.04 0.93 0.54 1ihwA19 ILE 251 HD13 -0.48 0.01 -0.21 -0.04 0.88 0.16 1ihwA19 GLN 252 H -0.04 0.26 0.19 -0.55 8.47 8.34 1ihwA19 GLN 252 HA -0.04 0.18 0.80 -0.75 4.36 4.54 1ihwA19 GLN 252 HB2 -0.01 -0.03 -0.21 -0.04 2.15 1.86 1ihwA19 GLN 252 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1ihwA19 GLN 252 HG2 -0.00 0.31 -0.33 -0.04 2.40 2.33 1ihwA19 GLN 252 HG3 -0.01 -0.11 -0.36 -0.04 2.39 1.87 1ihwA19 GLN 252 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 1ihwA19 GLN 252 HE22 0.00 0.09 -0.05 -0.04 7.69 7.70 1ihwA19 ASP 253 H -0.04 0.17 0.07 -0.55 8.40 8.05 1ihwA19 ASP 253 HA 0.02 0.17 0.81 -0.75 4.63 4.88 1ihwA19 ASP 253 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 1ihwA19 ASP 253 HB3 0.06 -0.23 0.21 -0.04 2.70 2.71 1ihwA19 ASN 254 H 0.03 0.03 0.07 -0.55 8.53 8.11 1ihwA19 ASN 254 HA 0.02 0.19 0.54 -0.75 4.76 4.75 1ihwA19 ASN 254 HB2 0.02 -0.03 0.14 -0.04 2.88 2.96 1ihwA19 ASN 254 HB3 0.02 0.04 0.16 -0.04 2.79 2.97 1ihwA19 ASN 254 HD21 0.03 0.00 0.03 -0.04 7.03 7.04 1ihwA19 ASN 254 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1ihwA19 SER 255 H 0.01 0.13 0.02 -0.55 8.46 8.07 1ihwA19 SER 255 HA 0.00 0.23 0.72 -0.75 4.49 4.69 1ihwA19 SER 255 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 1ihwA19 SER 255 HB3 0.00 -0.03 0.16 -0.04 3.93 4.03 1ihwA19 ASP 256 H -0.00 0.27 -0.57 -0.55 8.40 7.55 1ihwA19 ASP 256 HA -0.01 0.10 0.60 -0.75 4.63 4.57 1ihwA19 ASP 256 HB2 0.00 -0.12 -0.07 -0.04 2.71 2.47 1ihwA19 ASP 256 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.67 1ihwA19 ILE 257 H -0.02 0.14 0.11 -0.55 8.25 7.94 1ihwA19 ILE 257 HA -0.03 0.30 0.93 -0.75 4.18 4.62 1ihwA19 ILE 257 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 1ihwA19 ILE 257 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.37 1ihwA19 ILE 257 HG13 -0.01 -0.08 -0.03 -0.04 1.21 1.06 1ihwA19 ILE 257 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 1ihwA19 ILE 257 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1ihwA19 LYS 258 H -0.05 0.42 0.33 -0.55 8.42 8.57 1ihwA19 LYS 258 HA -0.03 0.14 0.78 -0.75 4.32 4.46 1ihwA19 LYS 258 HB2 -0.07 -0.01 -0.06 -0.04 1.87 1.69 1ihwA19 LYS 258 HB3 -0.03 0.05 0.05 -0.04 1.79 1.81 1ihwA19 LYS 258 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1ihwA19 LYS 258 HG3 -0.02 -0.04 -0.70 -0.04 1.46 0.66 1ihwA19 LYS 258 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1ihwA19 LYS 258 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1ihwA19 LYS 258 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1ihwA19 LYS 258 HE3 0.00 0.02 -0.07 -0.04 2.99 2.89 1ihwA19 VAL 259 H -0.02 0.15 0.16 -0.55 8.24 7.98 1ihwA19 VAL 259 HA 0.00 0.16 0.83 -0.75 4.13 4.38 1ihwA19 VAL 259 HB -0.01 0.01 0.07 -0.04 2.12 2.14 1ihwA19 VAL 259 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1ihwA19 VAL 259 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.76 1ihwA19 VAL 260 H 0.03 0.34 0.18 -0.55 8.24 8.24 1ihwA19 VAL 260 HA 0.04 0.19 0.84 -0.75 4.13 4.44 1ihwA19 VAL 260 HB 0.03 0.02 -0.01 -0.04 2.12 2.12 1ihwA19 VAL 260 HG13 0.12 0.05 -0.13 -0.04 0.97 0.97 1ihwA19 VAL 260 HG23 -0.07 0.00 -0.33 -0.04 0.95 0.51 1ihwA19 PRO 261 HA 0.06 0.13 0.52 -0.51 4.44 4.64 1ihwA19 PRO 261 HB2 0.05 -0.09 -0.01 -0.04 2.28 2.18 1ihwA19 PRO 261 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 1ihwA19 PRO 261 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1ihwA19 PRO 261 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 1ihwA19 PRO 261 HD2 0.05 0.17 0.19 -0.04 3.68 4.05 1ihwA19 PRO 261 HD3 0.04 0.16 0.13 -0.04 3.65 3.93 1ihwA19 ARG 262 H 0.06 0.72 0.05 -0.55 8.46 8.74 1ihwA19 ARG 262 HA 0.08 0.11 0.24 -0.75 4.34 4.01 1ihwA19 ARG 262 HB2 0.04 0.01 -0.18 -0.04 1.90 1.74 1ihwA19 ARG 262 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 1ihwA19 ARG 262 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 1ihwA19 ARG 262 HG3 0.05 0.03 -0.26 -0.04 1.67 1.44 1ihwA19 ARG 262 HD2 0.07 0.05 0.02 -0.04 3.22 3.31 1ihwA19 ARG 262 HD3 0.04 0.01 -0.09 -0.04 3.22 3.13 1ihwA19 ARG 263 H 0.06 0.06 -0.22 -0.55 8.46 7.81 1ihwA19 ARG 263 HA 0.08 0.12 0.43 -0.75 4.34 4.21 1ihwA19 ARG 263 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 1ihwA19 ARG 263 HB3 0.04 0.01 -0.03 -0.04 1.80 1.78 1ihwA19 ARG 263 HG2 0.05 0.05 0.15 -0.04 1.67 1.87 1ihwA19 ARG 263 HG3 0.05 -0.00 0.08 -0.04 1.67 1.75 1ihwA19 ARG 263 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 1ihwA19 ARG 263 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1ihwA19 LYS 264 H 0.09 0.36 -0.81 -0.55 8.42 7.51 1ihwA19 LYS 264 HA 0.05 0.17 0.79 -0.75 4.32 4.57 1ihwA19 LYS 264 HB2 0.02 -0.08 -0.07 -0.04 1.87 1.71 1ihwA19 LYS 264 HB3 0.07 0.06 0.04 -0.04 1.79 1.92 1ihwA19 LYS 264 HG2 0.04 0.01 0.18 -0.04 1.46 1.65 1ihwA19 LYS 264 HG3 -0.11 -0.02 0.19 -0.04 1.46 1.48 1ihwA19 LYS 264 HD2 -0.09 0.03 -0.04 -0.04 1.69 1.54 1ihwA19 LYS 264 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 1ihwA19 LYS 264 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1ihwA19 LYS 264 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1ihwA19 ALA 265 H 0.20 0.41 -0.19 -0.55 8.40 8.27 1ihwA19 ALA 265 HA 0.45 0.31 0.92 -0.75 4.34 5.27 1ihwA19 ALA 265 HB3 0.17 -0.02 -0.10 -0.04 1.41 1.42 1ihwA19 LYS 266 H 0.24 0.33 0.24 -0.55 8.42 8.68 1ihwA19 LYS 266 HA 0.07 0.15 0.82 -0.75 4.32 4.61 1ihwA19 LYS 266 HB2 -0.09 -0.11 0.06 -0.04 1.87 1.70 1ihwA19 LYS 266 HB3 -0.10 0.02 -0.04 -0.04 1.79 1.62 1ihwA19 LYS 266 HG2 0.08 0.21 -0.22 -0.04 1.46 1.48 1ihwA19 LYS 266 HG3 -0.05 -0.03 -0.50 -0.04 1.46 0.83 1ihwA19 LYS 266 HD2 -0.29 -0.00 -0.07 -0.04 1.69 1.28 1ihwA19 LYS 266 HD3 -0.66 0.02 -0.13 -0.04 1.68 0.86 1ihwA19 LYS 266 HE2 -1.25 -0.03 -0.11 -0.04 2.99 1.56 1ihwA19 LYS 266 HE3 -0.60 -0.02 -0.09 -0.04 2.99 2.25 1ihwA19 ILE 267 H 0.04 0.17 0.09 -0.55 8.25 8.00 1ihwA19 ILE 267 HA 0.09 0.17 0.75 -0.75 4.18 4.44 1ihwA19 ILE 267 HB 0.01 -0.03 0.19 -0.04 1.89 2.01 1ihwA19 ILE 267 HG12 0.02 -0.02 0.01 -0.04 1.49 1.45 1ihwA19 ILE 267 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.12 1ihwA19 ILE 267 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 1ihwA19 ILE 267 HD13 0.02 0.00 -0.21 -0.04 0.88 0.65 1ihwA19 ILE 268 H 0.16 0.61 0.35 -0.55 8.25 8.83 1ihwA19 ILE 268 HA 0.08 0.11 0.82 -0.75 4.18 4.43 1ihwA19 ILE 268 HB 0.16 -0.03 -0.03 -0.04 1.89 1.95 1ihwA19 ILE 268 HG12 0.14 0.06 -0.20 -0.04 1.49 1.45 1ihwA19 ILE 268 HG13 0.15 -0.02 -0.11 -0.04 1.21 1.18 1ihwA19 ILE 268 HG23 0.02 0.05 0.04 -0.04 0.93 0.99 1ihwA19 ILE 268 HD13 -0.14 0.01 -0.14 -0.04 0.88 0.57 1ihwA19 ARG 269 H 0.06 0.13 0.18 -0.55 8.46 8.27 1ihwA19 ARG 269 HA -0.16 0.10 0.74 -0.75 4.34 4.27 1ihwA19 ARG 269 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 1ihwA19 ARG 269 HB3 -0.03 0.01 0.09 -0.04 1.80 1.82 1ihwA19 ARG 269 HG2 -0.25 -0.02 -0.02 -0.04 1.67 1.35 1ihwA19 ARG 269 HG3 -0.44 -0.00 0.08 -0.04 1.67 1.26 1ihwA19 ARG 269 HD2 0.03 0.01 0.01 -0.04 3.22 3.24 1ihwA19 ARG 269 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1ihwA19 ASP 270 H -0.45 0.26 0.25 -0.55 8.40 7.91 1ihwA19 ASP 270 HA -0.09 0.11 0.45 -0.75 4.63 4.35 1ihwA19 ASP 270 HB2 -0.08 0.02 -0.20 -0.04 2.71 2.41 1ihwA19 ASP 270 HB3 -0.05 -0.03 0.00 -0.04 2.70 2.58