============================================================================= 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 1.012 13.868 -12.225 -99.200 -91.000 TYR 8 0.840 -2.681 3.420 -18.036 -99.200 -91.000 TYR 9 0.840 -3.278 -1.708 -11.648 -99.200 -91.000 TRP 17 1.040 1.284 -2.510 -19.678 -99.200 -91.000 TRP6 17 1.020 2.679 -1.715 -17.890 -99.200 -91.000 TRP 25 1.040 4.033 6.386 0.604 -99.200 -91.000 TRP6 25 1.020 5.966 4.985 0.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihwA18 MET 219 H -0.02 0.04 0.02 -0.55 8.47 7.96 1ihwA18 MET 219 HA -0.00 -0.08 0.21 -0.75 4.52 3.90 1ihwA18 MET 219 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1ihwA18 MET 219 HB3 0.02 0.04 -0.07 -0.04 2.03 1.98 1ihwA18 MET 219 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 1ihwA18 MET 219 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1ihwA18 MET 219 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1ihwA18 ILE 220 H 0.01 0.10 0.09 -0.55 8.25 7.90 1ihwA18 ILE 220 HA 0.03 0.05 0.61 -0.75 4.18 4.12 1ihwA18 ILE 220 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 1ihwA18 ILE 220 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.33 1ihwA18 ILE 220 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 1ihwA18 ILE 220 HG23 0.03 0.03 0.11 -0.04 0.93 1.05 1ihwA18 ILE 220 HD13 0.17 0.07 -0.20 -0.04 0.88 0.89 1ihwA18 GLN 221 H 0.38 0.09 0.07 -0.55 8.47 8.45 1ihwA18 GLN 221 HA 0.08 0.18 0.70 -0.75 4.36 4.57 1ihwA18 GLN 221 HB2 0.14 -0.00 0.20 -0.04 2.15 2.45 1ihwA18 GLN 221 HB3 0.01 -0.01 0.18 -0.04 2.02 2.16 1ihwA18 GLN 221 HG2 0.05 0.02 -0.04 -0.04 2.40 2.39 1ihwA18 GLN 221 HG3 0.10 0.11 -0.12 -0.04 2.39 2.44 1ihwA18 GLN 221 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1ihwA18 GLN 221 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1ihwA18 ASN 222 H -0.11 0.12 0.12 -0.55 8.53 8.11 1ihwA18 ASN 222 HA 0.00 0.22 0.88 -0.75 4.76 5.11 1ihwA18 ASN 222 HB2 -0.19 -0.09 0.25 -0.04 2.88 2.80 1ihwA18 ASN 222 HB3 -0.08 0.06 0.08 -0.04 2.79 2.80 1ihwA18 ASN 222 HD21 -0.07 -0.00 0.04 -0.04 7.03 6.96 1ihwA18 ASN 222 HD22 -0.04 0.03 0.00 -0.04 7.74 7.69 1ihwA18 PHE 223 H 0.14 0.31 0.09 -0.55 8.34 8.33 1ihwA18 PHE 223 HA 0.01 0.05 0.99 -0.75 4.62 4.91 1ihwA18 PHE 223 HB2 0.00 -0.03 0.03 -0.04 3.15 3.11 1ihwA18 PHE 223 HB3 0.01 0.13 -0.03 -0.04 3.06 3.13 1ihwA18 PHE 223 HD2 0.00 0.05 -0.35 -0.04 7.28 6.94 1ihwA18 PHE 223 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.26 1ihwA18 PHE 223 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1ihwA18 ARG 224 H 0.08 0.27 0.15 -0.55 8.46 8.41 1ihwA18 ARG 224 HA 0.03 0.34 0.89 -0.75 4.34 4.85 1ihwA18 ARG 224 HB2 0.04 -0.01 -0.00 -0.04 1.90 1.88 1ihwA18 ARG 224 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.68 1ihwA18 ARG 224 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1ihwA18 ARG 224 HG3 -0.05 0.09 0.03 -0.04 1.67 1.70 1ihwA18 ARG 224 HD2 0.00 0.08 -0.16 -0.04 3.22 3.10 1ihwA18 ARG 224 HD3 -0.00 -0.19 -0.36 -0.04 3.22 2.64 1ihwA18 VAL 225 H -0.04 0.15 0.34 -0.55 8.24 8.14 1ihwA18 VAL 225 HA 0.16 0.29 0.98 -0.75 4.13 4.80 1ihwA18 VAL 225 HB 0.07 -0.07 -0.15 -0.04 2.12 1.93 1ihwA18 VAL 225 HG13 0.16 0.06 -0.17 -0.04 0.97 0.98 1ihwA18 VAL 225 HG23 0.08 0.01 -0.37 -0.04 0.95 0.63 1ihwA18 TYR 226 H 0.33 0.31 0.31 -0.55 8.29 8.69 1ihwA18 TYR 226 HA 0.21 0.36 0.88 -0.75 4.56 5.26 1ihwA18 TYR 226 HB2 -0.22 -0.06 0.08 -0.04 3.06 2.82 1ihwA18 TYR 226 HB3 0.03 0.00 0.05 -0.04 2.98 3.02 1ihwA18 TYR 226 HD2 -0.04 0.07 -0.08 -0.04 7.15 7.06 1ihwA18 TYR 226 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 1ihwA18 TYR 227 H 0.05 0.29 0.26 -0.55 8.29 8.35 1ihwA18 TYR 227 HA 0.46 0.31 0.80 -0.75 4.56 5.38 1ihwA18 TYR 227 HB2 0.12 0.08 0.04 -0.04 3.06 3.26 1ihwA18 TYR 227 HB3 0.17 0.02 -0.18 -0.04 2.98 2.94 1ihwA18 TYR 227 HD2 0.08 0.02 -0.33 -0.04 7.15 6.88 1ihwA18 TYR 227 HE2 0.02 0.05 -0.16 -0.04 6.85 6.71 1ihwA18 ARG 228 H 0.07 0.35 0.20 -0.55 8.46 8.53 1ihwA18 ARG 228 HA -0.17 0.28 0.69 -0.75 4.34 4.39 1ihwA18 ARG 228 HB2 -0.23 -0.04 -0.02 -0.04 1.90 1.57 1ihwA18 ARG 228 HB3 -0.35 0.06 -0.12 -0.04 1.80 1.35 1ihwA18 ARG 228 HG2 -1.37 -0.07 -0.32 -0.04 1.67 -0.13 1ihwA18 ARG 228 HG3 -0.75 0.03 -0.01 -0.04 1.67 0.90 1ihwA18 ARG 228 HD2 -0.72 0.21 -0.05 -0.04 3.22 2.62 1ihwA18 ARG 228 HD3 -1.43 -0.05 -0.06 -0.04 3.22 1.64 1ihwA18 ASP 229 H -0.09 0.38 0.22 -0.55 8.40 8.37 1ihwA18 ASP 229 HA 0.06 0.14 0.67 -0.75 4.63 4.75 1ihwA18 ASP 229 HB2 -0.02 -0.10 0.11 -0.04 2.71 2.66 1ihwA18 ASP 229 HB3 0.02 -0.08 0.17 -0.04 2.70 2.77 1ihwA18 SER 230 H 0.02 0.14 0.16 -0.55 8.46 8.23 1ihwA18 SER 230 HA -0.02 0.20 0.56 -0.75 4.49 4.48 1ihwA18 SER 230 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 1ihwA18 SER 230 HB3 0.00 -0.03 0.07 -0.04 3.93 3.94 1ihwA18 ARG 231 H -0.01 -0.01 -0.14 -0.55 8.46 7.75 1ihwA18 ARG 231 HA -0.01 0.17 0.64 -0.75 4.34 4.37 1ihwA18 ARG 231 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 1ihwA18 ARG 231 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 1ihwA18 ARG 231 HG2 -0.00 0.06 -0.01 -0.04 1.67 1.67 1ihwA18 ARG 231 HG3 0.00 -0.09 -0.03 -0.04 1.67 1.51 1ihwA18 ARG 231 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1ihwA18 ARG 231 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1ihwA18 ASP 232 H -0.04 0.12 -0.41 -0.55 8.40 7.52 1ihwA18 ASP 232 HA -0.04 0.18 0.54 -0.75 4.63 4.56 1ihwA18 ASP 232 HB2 -0.04 -0.05 -0.02 -0.04 2.71 2.56 1ihwA18 ASP 232 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 1ihwA18 PRO 233 HA -0.19 0.15 0.35 -0.51 4.44 4.23 1ihwA18 PRO 233 HB2 -0.16 0.01 0.10 -0.04 2.28 2.19 1ihwA18 PRO 233 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 1ihwA18 PRO 233 HG2 -0.07 0.02 0.01 -0.04 2.03 1.95 1ihwA18 PRO 233 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 1ihwA18 PRO 233 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 1ihwA18 PRO 233 HD3 -0.06 0.16 0.07 -0.04 3.65 3.78 1ihwA18 VAL 234 H -0.12 -0.01 -1.25 -0.55 8.24 6.32 1ihwA18 VAL 234 HA -0.15 0.04 0.58 -0.75 4.13 3.85 1ihwA18 VAL 234 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1ihwA18 VAL 234 HG13 -0.03 -0.03 -0.06 -0.04 0.97 0.81 1ihwA18 VAL 234 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.90 1ihwA18 TRP 235 H 0.02 0.03 0.12 -0.55 7.97 7.60 1ihwA18 TRP 235 HA -0.04 0.07 0.14 -0.75 4.62 4.04 1ihwA18 TRP 235 HB2 -0.00 -0.05 0.01 -0.04 3.23 3.14 1ihwA18 TRP 235 HB3 0.06 0.02 0.03 -0.04 3.23 3.29 1ihwA18 TRP 235 HD1 -0.02 -0.04 0.03 -0.04 7.22 7.15 1ihwA18 TRP 235 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.10 1ihwA18 TRP 235 HE3 0.08 -0.06 -0.38 -0.04 7.59 7.19 1ihwA18 TRP 235 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1ihwA18 TRP 235 HZ3 0.11 0.11 -0.43 -0.04 7.13 6.87 1ihwA18 TRP 235 HH2 0.04 0.06 -0.24 -0.04 7.19 7.01 1ihwA18 LYS 236 H 0.12 0.10 0.28 -0.55 8.42 8.36 1ihwA18 LYS 236 HA -0.06 0.09 0.88 -0.75 4.32 4.47 1ihwA18 LYS 236 HB2 -0.46 0.11 0.04 -0.04 1.87 1.52 1ihwA18 LYS 236 HB3 -1.34 0.03 0.07 -0.04 1.79 0.51 1ihwA18 LYS 236 HG2 -0.13 -0.13 0.14 -0.04 1.46 1.29 1ihwA18 LYS 236 HG3 -0.10 0.00 0.09 -0.04 1.46 1.41 1ihwA18 LYS 236 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.54 1ihwA18 LYS 236 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 1ihwA18 LYS 236 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1ihwA18 LYS 236 HE3 0.11 -0.05 -0.01 -0.04 2.99 3.00 1ihwA18 GLY 237 H -0.06 0.03 0.14 -0.55 8.43 8.00 1ihwA18 GLY 237 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1ihwA18 GLY 237 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1ihwA18 PRO 238 HA -0.64 0.25 0.49 -0.51 4.44 4.03 1ihwA18 PRO 238 HB2 -0.18 0.04 0.01 -0.04 2.28 2.11 1ihwA18 PRO 238 HB3 -0.62 -0.02 0.07 -0.04 2.02 1.40 1ihwA18 PRO 238 HG2 -0.08 0.03 0.06 -0.04 2.03 2.00 1ihwA18 PRO 238 HG3 -0.10 0.02 0.06 -0.04 2.03 1.97 1ihwA18 PRO 238 HD2 -0.05 0.06 0.23 -0.04 3.68 3.88 1ihwA18 PRO 238 HD3 -0.06 0.10 0.19 -0.04 3.65 3.84 1ihwA18 ALA 239 H -0.08 0.07 0.41 -0.55 8.40 8.26 1ihwA18 ALA 239 HA 0.02 0.23 0.80 -0.75 4.34 4.64 1ihwA18 ALA 239 HB3 0.02 -0.04 -0.09 -0.04 1.41 1.26 1ihwA18 LYS 240 H -0.00 0.30 0.27 -0.55 8.42 8.43 1ihwA18 LYS 240 HA 0.03 0.19 0.89 -0.75 4.32 4.67 1ihwA18 LYS 240 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 1ihwA18 LYS 240 HB3 0.03 0.06 0.04 -0.04 1.79 1.87 1ihwA18 LYS 240 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1ihwA18 LYS 240 HG3 0.01 0.06 0.05 -0.04 1.46 1.53 1ihwA18 LYS 240 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1ihwA18 LYS 240 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1ihwA18 LYS 240 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ihwA18 LYS 240 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1ihwA18 LEU 241 H 0.06 0.29 0.23 -0.55 8.37 8.41 1ihwA18 LEU 241 HA 0.04 0.11 0.64 -0.75 4.35 4.38 1ihwA18 LEU 241 HB2 0.06 0.02 -0.07 -0.04 1.64 1.60 1ihwA18 LEU 241 HB3 0.09 0.00 0.15 -0.04 1.64 1.84 1ihwA18 LEU 241 HG -0.01 0.02 -0.41 -0.04 1.64 1.21 1ihwA18 LEU 241 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1ihwA18 LEU 241 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1ihwA18 LEU 242 H 0.06 0.51 0.25 -0.55 8.37 8.64 1ihwA18 LEU 242 HA 0.06 0.17 0.85 -0.75 4.35 4.68 1ihwA18 LEU 242 HB2 0.11 -0.17 0.10 -0.04 1.64 1.64 1ihwA18 LEU 242 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.64 1ihwA18 LEU 242 HG 0.04 0.12 -0.24 -0.04 1.64 1.51 1ihwA18 LEU 242 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.70 1ihwA18 LEU 242 HD23 0.04 0.05 -0.34 -0.04 0.89 0.59 1ihwA18 TRP 243 H 0.23 0.14 0.23 -0.55 7.97 8.02 1ihwA18 TRP 243 HA -0.01 0.17 0.75 -0.75 4.62 4.77 1ihwA18 TRP 243 HB2 -0.01 0.02 0.08 -0.04 3.23 3.28 1ihwA18 TRP 243 HB3 -0.01 -0.15 0.09 -0.04 3.23 3.12 1ihwA18 TRP 243 HD1 -0.01 0.05 0.00 -0.04 7.22 7.22 1ihwA18 TRP 243 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.16 1ihwA18 TRP 243 HE3 -0.01 -0.05 -0.26 -0.04 7.59 7.23 1ihwA18 TRP 243 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.39 1ihwA18 TRP 243 HZ3 -0.01 -0.05 -0.12 -0.04 7.13 6.91 1ihwA18 TRP 243 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.09 1ihwA18 LYS 244 H -0.91 0.21 0.13 -0.55 8.42 7.30 1ihwA18 LYS 244 HA -0.26 0.16 0.81 -0.75 4.32 4.27 1ihwA18 LYS 244 HB2 -0.18 0.04 -0.26 -0.04 1.87 1.43 1ihwA18 LYS 244 HB3 -0.29 -0.02 0.08 -0.04 1.79 1.52 1ihwA18 LYS 244 HG2 -0.22 0.06 -0.14 -0.04 1.46 1.12 1ihwA18 LYS 244 HG3 -0.14 0.03 0.04 -0.04 1.46 1.35 1ihwA18 LYS 244 HD2 -0.18 -0.01 -0.07 -0.04 1.69 1.39 1ihwA18 LYS 244 HD3 -0.19 -0.03 -0.05 -0.04 1.68 1.37 1ihwA18 LYS 244 HE2 -0.12 0.04 -0.03 -0.04 2.99 2.83 1ihwA18 LYS 244 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 1ihwA18 GLY 245 H -0.41 0.34 0.08 -0.55 8.43 7.89 1ihwA18 GLY 245 HA2 -0.41 0.14 0.67 -0.51 4.01 3.91 1ihwA18 GLY 245 HA3 -0.78 -0.10 0.38 -0.51 4.01 3.00 1ihwA18 GLU 246 H -0.02 0.06 0.11 -0.55 8.60 8.19 1ihwA18 GLU 246 HA -0.01 0.15 0.44 -0.75 4.29 4.12 1ihwA18 GLU 246 HB2 0.14 0.00 0.07 -0.04 2.09 2.26 1ihwA18 GLU 246 HB3 0.06 -0.09 0.21 -0.04 1.99 2.13 1ihwA18 GLU 246 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 1ihwA18 GLU 246 HG3 0.11 -0.05 0.09 -0.04 2.34 2.44 1ihwA18 GLY 247 H 0.05 0.14 0.10 -0.55 8.43 8.17 1ihwA18 GLY 247 HA2 0.03 0.20 0.51 -0.51 4.01 4.24 1ihwA18 GLY 247 HA3 0.04 0.01 0.44 -0.51 4.01 3.99 1ihwA18 ALA 248 H 0.06 0.76 -0.65 -0.55 8.40 8.03 1ihwA18 ALA 248 HA 0.09 0.05 0.75 -0.75 4.34 4.48 1ihwA18 ALA 248 HB3 0.18 -0.01 -0.19 -0.04 1.41 1.35 1ihwA18 VAL 249 H 0.11 0.61 0.16 -0.55 8.24 8.57 1ihwA18 VAL 249 HA 0.15 0.16 0.78 -0.75 4.13 4.47 1ihwA18 VAL 249 HB 0.05 0.07 -0.04 -0.04 2.12 2.16 1ihwA18 VAL 249 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.67 1ihwA18 VAL 249 HG23 0.07 0.02 -0.14 -0.04 0.95 0.87 1ihwA18 VAL 250 H 0.26 0.31 0.22 -0.55 8.24 8.48 1ihwA18 VAL 250 HA 0.05 0.23 0.89 -0.75 4.13 4.54 1ihwA18 VAL 250 HB 0.22 -0.28 0.24 -0.04 2.12 2.26 1ihwA18 VAL 250 HG13 0.01 0.07 -0.02 -0.04 0.97 0.99 1ihwA18 VAL 250 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.93 1ihwA18 ILE 251 H -0.03 0.41 0.36 -0.55 8.25 8.45 1ihwA18 ILE 251 HA -0.00 0.30 0.90 -0.75 4.18 4.63 1ihwA18 ILE 251 HB -0.09 -0.08 0.04 -0.04 1.89 1.71 1ihwA18 ILE 251 HG12 -0.15 0.03 -0.06 -0.04 1.49 1.27 1ihwA18 ILE 251 HG13 -0.24 -0.09 -0.27 -0.04 1.21 0.58 1ihwA18 ILE 251 HG23 -0.01 0.03 -0.36 -0.04 0.93 0.54 1ihwA18 ILE 251 HD13 -0.57 0.01 -0.21 -0.04 0.88 0.08 1ihwA18 GLN 252 H -0.04 0.27 0.21 -0.55 8.47 8.37 1ihwA18 GLN 252 HA -0.04 0.19 0.84 -0.75 4.36 4.60 1ihwA18 GLN 252 HB2 -0.00 -0.03 -0.20 -0.04 2.15 1.87 1ihwA18 GLN 252 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1ihwA18 GLN 252 HG2 -0.00 0.32 -0.33 -0.04 2.40 2.35 1ihwA18 GLN 252 HG3 -0.01 -0.08 -0.36 -0.04 2.39 1.90 1ihwA18 GLN 252 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.83 1ihwA18 GLN 252 HE22 0.00 0.11 -0.05 -0.04 7.69 7.72 1ihwA18 ASP 253 H -0.03 0.17 0.07 -0.55 8.40 8.07 1ihwA18 ASP 253 HA 0.04 0.19 0.81 -0.75 4.63 4.92 1ihwA18 ASP 253 HB2 0.08 0.03 0.04 -0.04 2.71 2.82 1ihwA18 ASP 253 HB3 0.06 -0.20 0.21 -0.04 2.70 2.73 1ihwA18 ASN 254 H 0.03 0.03 0.08 -0.55 8.53 8.12 1ihwA18 ASN 254 HA 0.02 0.19 0.55 -0.75 4.76 4.77 1ihwA18 ASN 254 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1ihwA18 ASN 254 HB3 0.02 -0.03 0.15 -0.04 2.79 2.88 1ihwA18 ASN 254 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1ihwA18 ASN 254 HD22 0.02 0.04 0.04 -0.04 7.74 7.79 1ihwA18 SER 255 H 0.01 0.13 0.03 -0.55 8.46 8.08 1ihwA18 SER 255 HA 0.00 0.24 0.71 -0.75 4.49 4.69 1ihwA18 SER 255 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 1ihwA18 SER 255 HB3 0.00 0.02 0.18 -0.04 3.93 4.09 1ihwA18 ASP 256 H -0.00 0.27 -0.57 -0.55 8.40 7.56 1ihwA18 ASP 256 HA -0.01 0.11 0.62 -0.75 4.63 4.59 1ihwA18 ASP 256 HB2 0.00 -0.13 -0.08 -0.04 2.71 2.47 1ihwA18 ASP 256 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.66 1ihwA18 ILE 257 H -0.01 0.14 0.11 -0.55 8.25 7.94 1ihwA18 ILE 257 HA -0.03 0.30 0.92 -0.75 4.18 4.62 1ihwA18 ILE 257 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1ihwA18 ILE 257 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.39 1ihwA18 ILE 257 HG13 -0.01 -0.09 -0.07 -0.04 1.21 1.00 1ihwA18 ILE 257 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.85 1ihwA18 ILE 257 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1ihwA18 LYS 258 H -0.05 0.44 0.34 -0.55 8.42 8.60 1ihwA18 LYS 258 HA -0.03 0.14 0.78 -0.75 4.32 4.46 1ihwA18 LYS 258 HB2 -0.06 -0.00 -0.05 -0.04 1.87 1.71 1ihwA18 LYS 258 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1ihwA18 LYS 258 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1ihwA18 LYS 258 HG3 -0.02 0.00 -0.73 -0.04 1.46 0.67 1ihwA18 LYS 258 HD2 -0.01 -0.03 -0.13 -0.04 1.69 1.48 1ihwA18 LYS 258 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.60 1ihwA18 LYS 258 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1ihwA18 LYS 258 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1ihwA18 VAL 259 H -0.02 0.16 0.15 -0.55 8.24 7.98 1ihwA18 VAL 259 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1ihwA18 VAL 259 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1ihwA18 VAL 259 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1ihwA18 VAL 259 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 1ihwA18 VAL 260 H 0.04 0.33 0.15 -0.55 8.24 8.20 1ihwA18 VAL 260 HA 0.03 0.19 0.85 -0.75 4.13 4.44 1ihwA18 VAL 260 HB 0.02 0.05 0.02 -0.04 2.12 2.17 1ihwA18 VAL 260 HG13 0.11 0.05 -0.13 -0.04 0.97 0.96 1ihwA18 VAL 260 HG23 -0.11 0.02 -0.31 -0.04 0.95 0.51 1ihwA18 PRO 261 HA 0.06 0.11 0.54 -0.51 4.44 4.64 1ihwA18 PRO 261 HB2 0.05 -0.10 -0.01 -0.04 2.28 2.18 1ihwA18 PRO 261 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1ihwA18 PRO 261 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1ihwA18 PRO 261 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1ihwA18 PRO 261 HD2 0.05 0.17 0.19 -0.04 3.68 4.05 1ihwA18 PRO 261 HD3 0.03 0.16 0.12 -0.04 3.65 3.92 1ihwA18 ARG 262 H 0.07 0.69 -0.09 -0.55 8.46 8.57 1ihwA18 ARG 262 HA 0.08 0.12 0.25 -0.75 4.34 4.04 1ihwA18 ARG 262 HB2 0.04 0.05 -0.18 -0.04 1.90 1.77 1ihwA18 ARG 262 HB3 0.05 -0.08 -0.03 -0.04 1.80 1.70 1ihwA18 ARG 262 HG2 0.05 0.01 -0.24 -0.04 1.67 1.45 1ihwA18 ARG 262 HG3 0.05 0.03 -0.01 -0.04 1.67 1.69 1ihwA18 ARG 262 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.20 1ihwA18 ARG 262 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1ihwA18 ARG 263 H 0.06 0.07 -0.25 -0.55 8.46 7.79 1ihwA18 ARG 263 HA 0.08 0.11 0.40 -0.75 4.34 4.17 1ihwA18 ARG 263 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 1ihwA18 ARG 263 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.78 1ihwA18 ARG 263 HG2 0.04 0.03 0.01 -0.04 1.67 1.71 1ihwA18 ARG 263 HG3 0.05 0.02 0.12 -0.04 1.67 1.82 1ihwA18 ARG 263 HD2 0.02 -0.02 0.00 -0.04 3.22 3.19 1ihwA18 ARG 263 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1ihwA18 LYS 264 H 0.10 0.32 -0.85 -0.55 8.42 7.44 1ihwA18 LYS 264 HA 0.04 0.16 0.77 -0.75 4.32 4.54 1ihwA18 LYS 264 HB2 0.07 0.04 0.04 -0.04 1.87 1.97 1ihwA18 LYS 264 HB3 0.02 -0.06 0.20 -0.04 1.79 1.91 1ihwA18 LYS 264 HG2 -0.05 0.08 -0.08 -0.04 1.46 1.37 1ihwA18 LYS 264 HG3 0.01 -0.11 -0.25 -0.04 1.46 1.07 1ihwA18 LYS 264 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1ihwA18 LYS 264 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 1ihwA18 LYS 264 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 1ihwA18 LYS 264 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1ihwA18 ALA 265 H 0.22 0.46 -0.22 -0.55 8.40 8.32 1ihwA18 ALA 265 HA 0.49 0.32 0.88 -0.75 4.34 5.28 1ihwA18 ALA 265 HB3 0.18 -0.03 -0.10 -0.04 1.41 1.42 1ihwA18 LYS 266 H 0.23 0.35 0.24 -0.55 8.42 8.69 1ihwA18 LYS 266 HA 0.07 0.15 0.82 -0.75 4.32 4.60 1ihwA18 LYS 266 HB2 -0.15 -0.08 0.04 -0.04 1.87 1.64 1ihwA18 LYS 266 HB3 -0.10 0.02 -0.02 -0.04 1.79 1.65 1ihwA18 LYS 266 HG2 0.09 0.25 -0.37 -0.04 1.46 1.38 1ihwA18 LYS 266 HG3 -0.28 -0.03 -0.40 -0.04 1.46 0.70 1ihwA18 LYS 266 HD2 -0.20 0.00 -0.07 -0.04 1.69 1.38 1ihwA18 LYS 266 HD3 -0.51 0.01 -0.13 -0.04 1.68 1.01 1ihwA18 LYS 266 HE2 -0.90 -0.01 -0.07 -0.04 2.99 1.97 1ihwA18 LYS 266 HE3 -1.14 -0.04 -0.09 -0.04 2.99 1.69 1ihwA18 ILE 267 H 0.04 0.16 0.10 -0.55 8.25 8.00 1ihwA18 ILE 267 HA 0.10 0.18 0.73 -0.75 4.18 4.44 1ihwA18 ILE 267 HB 0.01 -0.03 0.18 -0.04 1.89 2.00 1ihwA18 ILE 267 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 1ihwA18 ILE 267 HG13 -0.05 0.00 -0.03 -0.04 1.21 1.09 1ihwA18 ILE 267 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 1ihwA18 ILE 267 HD13 0.03 0.01 -0.19 -0.04 0.88 0.68 1ihwA18 ILE 268 H 0.17 0.61 0.34 -0.55 8.25 8.82 1ihwA18 ILE 268 HA 0.10 0.11 0.86 -0.75 4.18 4.49 1ihwA18 ILE 268 HB 0.21 -0.03 -0.03 -0.04 1.89 2.00 1ihwA18 ILE 268 HG12 0.22 0.07 -0.17 -0.04 1.49 1.56 1ihwA18 ILE 268 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.07 1ihwA18 ILE 268 HG23 0.04 0.03 0.03 -0.04 0.93 0.99 1ihwA18 ILE 268 HD13 -0.06 0.01 -0.34 -0.04 0.88 0.45 1ihwA18 ARG 269 H 0.07 0.12 0.19 -0.55 8.46 8.29 1ihwA18 ARG 269 HA -0.26 0.15 0.84 -0.75 4.34 4.31 1ihwA18 ARG 269 HB2 -0.32 -0.01 0.13 -0.04 1.90 1.66 1ihwA18 ARG 269 HB3 0.10 0.03 0.09 -0.04 1.80 1.98 1ihwA18 ARG 269 HG2 0.01 -0.03 0.16 -0.04 1.67 1.77 1ihwA18 ARG 269 HG3 -0.07 -0.02 -0.15 -0.04 1.67 1.40 1ihwA18 ARG 269 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1ihwA18 ARG 269 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 1ihwA18 ASP 270 H -0.39 0.43 0.22 -0.55 8.40 8.11 1ihwA18 ASP 270 HA -0.06 0.16 0.45 -0.75 4.63 4.42 1ihwA18 ASP 270 HB2 -0.16 0.02 0.11 -0.04 2.71 2.64 1ihwA18 ASP 270 HB3 -0.07 0.01 0.04 -0.04 2.70 2.63