============================================================================= 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 1.807 13.487 -11.194 -99.200 -91.000 TYR 8 0.840 -2.397 3.757 -17.853 -99.200 -91.000 TYR 9 0.840 -3.491 -1.875 -11.779 -99.200 -91.000 TRP 17 1.040 0.993 -2.459 -19.655 -99.200 -91.000 TRP6 17 1.020 2.427 -1.723 -17.874 -99.200 -91.000 TRP 25 1.040 3.991 6.071 0.579 -99.200 -91.000 TRP6 25 1.020 5.724 4.491 0.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihwA17 MET 219 H -0.01 0.03 0.08 -0.55 8.47 8.02 1ihwA17 MET 219 HA 0.02 -0.01 0.15 -0.75 4.52 3.93 1ihwA17 MET 219 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1ihwA17 MET 219 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 1ihwA17 MET 219 HG2 0.01 0.00 -0.02 -0.04 2.63 2.58 1ihwA17 MET 219 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1ihwA17 MET 219 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 1ihwA17 ILE 220 H 0.02 0.08 0.11 -0.55 8.25 7.91 1ihwA17 ILE 220 HA 0.12 0.05 0.60 -0.75 4.18 4.19 1ihwA17 ILE 220 HB 0.14 0.06 -0.05 -0.04 1.89 1.99 1ihwA17 ILE 220 HG12 -0.01 -0.12 0.14 -0.04 1.49 1.46 1ihwA17 ILE 220 HG13 0.06 0.03 0.18 -0.04 1.21 1.43 1ihwA17 ILE 220 HG23 -0.17 -0.02 -0.04 -0.04 0.93 0.67 1ihwA17 ILE 220 HD13 0.00 0.02 -0.04 -0.04 0.88 0.83 1ihwA17 GLN 221 H 0.38 0.07 0.07 -0.55 8.47 8.44 1ihwA17 GLN 221 HA 0.06 0.15 0.55 -0.75 4.36 4.37 1ihwA17 GLN 221 HB2 -0.05 -0.07 0.22 -0.04 2.15 2.22 1ihwA17 GLN 221 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1ihwA17 GLN 221 HG2 0.13 0.02 0.11 -0.04 2.40 2.62 1ihwA17 GLN 221 HG3 -0.34 0.10 -0.01 -0.04 2.39 2.10 1ihwA17 GLN 221 HE21 -0.77 0.08 0.10 -0.04 6.97 6.34 1ihwA17 GLN 221 HE22 -0.25 0.01 0.08 -0.04 7.69 7.49 1ihwA17 ASN 222 H -0.16 0.10 0.14 -0.55 8.53 8.07 1ihwA17 ASN 222 HA -0.01 0.18 0.78 -0.75 4.76 4.96 1ihwA17 ASN 222 HB2 -0.15 -0.05 0.23 -0.04 2.88 2.86 1ihwA17 ASN 222 HB3 -0.09 0.00 0.03 -0.04 2.79 2.69 1ihwA17 ASN 222 HD21 -0.05 -0.08 0.03 -0.04 7.03 6.89 1ihwA17 ASN 222 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1ihwA17 PHE 223 H 0.12 0.28 0.19 -0.55 8.34 8.38 1ihwA17 PHE 223 HA 0.01 0.11 0.91 -0.75 4.62 4.90 1ihwA17 PHE 223 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.14 1ihwA17 PHE 223 HB3 0.01 0.08 -0.03 -0.04 3.06 3.08 1ihwA17 PHE 223 HD2 -0.00 0.18 -0.25 -0.04 7.28 7.16 1ihwA17 PHE 223 HE2 -0.01 -0.12 -0.05 -0.04 7.38 7.16 1ihwA17 PHE 223 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1ihwA17 ARG 224 H 0.12 0.29 0.08 -0.55 8.46 8.40 1ihwA17 ARG 224 HA 0.04 0.34 0.92 -0.75 4.34 4.88 1ihwA17 ARG 224 HB2 0.11 -0.03 -0.04 -0.04 1.90 1.90 1ihwA17 ARG 224 HB3 -0.05 -0.01 0.09 -0.04 1.80 1.78 1ihwA17 ARG 224 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 1ihwA17 ARG 224 HG3 0.02 -0.02 -0.21 -0.04 1.67 1.42 1ihwA17 ARG 224 HD2 0.05 0.01 -0.06 -0.04 3.22 3.19 1ihwA17 ARG 224 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 1ihwA17 VAL 225 H -0.05 0.24 0.36 -0.55 8.24 8.24 1ihwA17 VAL 225 HA 0.19 0.35 0.99 -0.75 4.13 4.91 1ihwA17 VAL 225 HB 0.06 -0.06 -0.15 -0.04 2.12 1.93 1ihwA17 VAL 225 HG13 0.16 0.04 -0.14 -0.04 0.97 0.98 1ihwA17 VAL 225 HG23 0.08 0.00 -0.37 -0.04 0.95 0.62 1ihwA17 TYR 226 H 0.37 0.29 0.29 -0.55 8.29 8.70 1ihwA17 TYR 226 HA 0.25 0.29 0.84 -0.75 4.56 5.18 1ihwA17 TYR 226 HB2 -0.21 -0.03 0.04 -0.04 3.06 2.82 1ihwA17 TYR 226 HB3 0.07 -0.00 0.04 -0.04 2.98 3.04 1ihwA17 TYR 226 HD2 -0.04 0.09 -0.08 -0.04 7.15 7.08 1ihwA17 TYR 226 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 1ihwA17 TYR 227 H 0.16 0.20 0.16 -0.55 8.29 8.26 1ihwA17 TYR 227 HA 0.44 0.36 0.78 -0.75 4.56 5.39 1ihwA17 TYR 227 HB2 0.11 0.08 -0.01 -0.04 3.06 3.20 1ihwA17 TYR 227 HB3 0.17 0.02 -0.25 -0.04 2.98 2.89 1ihwA17 TYR 227 HD2 0.08 0.02 -0.34 -0.04 7.15 6.87 1ihwA17 TYR 227 HE2 0.02 0.07 -0.13 -0.04 6.85 6.76 1ihwA17 ARG 228 H -0.01 0.34 0.20 -0.55 8.46 8.44 1ihwA17 ARG 228 HA -0.22 0.22 0.70 -0.75 4.34 4.28 1ihwA17 ARG 228 HB2 -0.28 -0.04 -0.02 -0.04 1.90 1.52 1ihwA17 ARG 228 HB3 -0.38 0.13 -0.09 -0.04 1.80 1.42 1ihwA17 ARG 228 HG2 -1.50 -0.08 -0.27 -0.04 1.67 -0.22 1ihwA17 ARG 228 HG3 -0.96 0.04 0.02 -0.04 1.67 0.74 1ihwA17 ARG 228 HD2 -0.70 0.20 -0.02 -0.04 3.22 2.66 1ihwA17 ARG 228 HD3 -1.56 -0.06 -0.04 -0.04 3.22 1.51 1ihwA17 ASP 229 H -0.10 0.36 0.20 -0.55 8.40 8.30 1ihwA17 ASP 229 HA 0.06 0.15 0.71 -0.75 4.63 4.80 1ihwA17 ASP 229 HB2 -0.00 0.09 0.07 -0.04 2.71 2.83 1ihwA17 ASP 229 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.67 1ihwA17 SER 230 H 0.01 0.14 0.16 -0.55 8.46 8.22 1ihwA17 SER 230 HA -0.03 0.20 0.54 -0.75 4.49 4.44 1ihwA17 SER 230 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1ihwA17 SER 230 HB3 0.00 0.02 0.09 -0.04 3.93 3.99 1ihwA17 ARG 231 H -0.01 -0.01 -0.17 -0.55 8.46 7.71 1ihwA17 ARG 231 HA -0.01 0.16 0.63 -0.75 4.34 4.37 1ihwA17 ARG 231 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.87 1ihwA17 ARG 231 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 1ihwA17 ARG 231 HG2 -0.00 0.06 -0.03 -0.04 1.67 1.65 1ihwA17 ARG 231 HG3 0.00 -0.12 -0.02 -0.04 1.67 1.50 1ihwA17 ARG 231 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1ihwA17 ARG 231 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 1ihwA17 ASP 232 H -0.04 0.15 -0.44 -0.55 8.40 7.51 1ihwA17 ASP 232 HA -0.04 0.17 0.62 -0.75 4.63 4.63 1ihwA17 ASP 232 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.63 1ihwA17 ASP 232 HB3 -0.03 0.11 -0.15 -0.04 2.70 2.59 1ihwA17 PRO 233 HA -0.18 0.14 0.40 -0.51 4.44 4.29 1ihwA17 PRO 233 HB2 -0.12 0.01 0.04 -0.04 2.28 2.17 1ihwA17 PRO 233 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1ihwA17 PRO 233 HG2 -0.05 0.02 0.02 -0.04 2.03 1.97 1ihwA17 PRO 233 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 1ihwA17 PRO 233 HD2 -0.05 0.08 0.18 -0.04 3.68 3.85 1ihwA17 PRO 233 HD3 -0.05 0.17 0.08 -0.04 3.65 3.80 1ihwA17 VAL 234 H -0.10 -0.06 -0.68 -0.55 8.24 6.86 1ihwA17 VAL 234 HA -0.11 0.04 0.60 -0.75 4.13 3.91 1ihwA17 VAL 234 HB 0.03 -0.01 0.05 -0.04 2.12 2.16 1ihwA17 VAL 234 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 1ihwA17 VAL 234 HG23 -0.02 0.06 -0.03 -0.04 0.95 0.92 1ihwA17 TRP 235 H 0.12 0.02 0.12 -0.55 7.97 7.68 1ihwA17 TRP 235 HA -0.06 0.09 0.16 -0.75 4.62 4.06 1ihwA17 TRP 235 HB2 0.01 -0.01 0.02 -0.04 3.23 3.21 1ihwA17 TRP 235 HB3 0.05 -0.07 0.11 -0.04 3.23 3.27 1ihwA17 TRP 235 HD1 -0.02 -0.04 0.05 -0.04 7.22 7.17 1ihwA17 TRP 235 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.12 1ihwA17 TRP 235 HE3 0.09 -0.09 -0.37 -0.04 7.59 7.18 1ihwA17 TRP 235 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1ihwA17 TRP 235 HZ3 0.11 0.13 -0.41 -0.04 7.13 6.91 1ihwA17 TRP 235 HH2 0.04 0.04 -0.27 -0.04 7.19 6.96 1ihwA17 LYS 236 H 0.18 0.04 0.18 -0.55 8.42 8.26 1ihwA17 LYS 236 HA -0.01 0.13 0.75 -0.75 4.32 4.43 1ihwA17 LYS 236 HB2 -0.41 0.11 -0.05 -0.04 1.87 1.48 1ihwA17 LYS 236 HB3 -0.65 0.08 0.13 -0.04 1.79 1.32 1ihwA17 LYS 236 HG2 -0.05 -0.15 0.19 -0.04 1.46 1.41 1ihwA17 LYS 236 HG3 -0.08 0.05 0.08 -0.04 1.46 1.48 1ihwA17 LYS 236 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1ihwA17 LYS 236 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 1ihwA17 LYS 236 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1ihwA17 LYS 236 HE3 -0.19 0.09 -0.07 -0.04 2.99 2.77 1ihwA17 GLY 237 H -0.05 0.05 0.15 -0.55 8.43 8.03 1ihwA17 GLY 237 HA2 0.01 0.07 0.50 -0.51 4.01 4.09 1ihwA17 GLY 237 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 1ihwA17 PRO 238 HA -0.73 0.22 0.48 -0.51 4.44 3.90 1ihwA17 PRO 238 HB2 -0.20 0.03 0.01 -0.04 2.28 2.08 1ihwA17 PRO 238 HB3 -0.66 -0.01 0.07 -0.04 2.02 1.37 1ihwA17 PRO 238 HG2 -0.08 0.03 0.06 -0.04 2.03 2.01 1ihwA17 PRO 238 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 1ihwA17 PRO 238 HD2 -0.04 0.07 0.24 -0.04 3.68 3.90 1ihwA17 PRO 238 HD3 -0.05 0.13 0.22 -0.04 3.65 3.91 1ihwA17 ALA 239 H -0.12 0.18 0.43 -0.55 8.40 8.35 1ihwA17 ALA 239 HA 0.01 0.25 0.84 -0.75 4.34 4.68 1ihwA17 ALA 239 HB3 0.02 -0.03 -0.14 -0.04 1.41 1.21 1ihwA17 LYS 240 H -0.00 0.31 0.27 -0.55 8.42 8.44 1ihwA17 LYS 240 HA 0.03 0.20 0.86 -0.75 4.32 4.65 1ihwA17 LYS 240 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 1ihwA17 LYS 240 HB3 0.02 -0.06 0.08 -0.04 1.79 1.78 1ihwA17 LYS 240 HG2 0.04 0.13 0.02 -0.04 1.46 1.61 1ihwA17 LYS 240 HG3 0.03 -0.02 0.11 -0.04 1.46 1.54 1ihwA17 LYS 240 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1ihwA17 LYS 240 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1ihwA17 LYS 240 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1ihwA17 LYS 240 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1ihwA17 LEU 241 H 0.07 0.31 0.26 -0.55 8.37 8.47 1ihwA17 LEU 241 HA 0.04 0.12 0.65 -0.75 4.35 4.40 1ihwA17 LEU 241 HB2 0.06 0.01 -0.09 -0.04 1.64 1.58 1ihwA17 LEU 241 HB3 0.11 -0.00 0.15 -0.04 1.64 1.85 1ihwA17 LEU 241 HG -0.03 0.03 -0.40 -0.04 1.64 1.20 1ihwA17 LEU 241 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1ihwA17 LEU 241 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.52 1ihwA17 LEU 242 H 0.06 0.51 0.26 -0.55 8.37 8.65 1ihwA17 LEU 242 HA 0.06 0.18 0.85 -0.75 4.35 4.69 1ihwA17 LEU 242 HB2 0.11 -0.19 0.11 -0.04 1.64 1.63 1ihwA17 LEU 242 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 1ihwA17 LEU 242 HG 0.04 0.12 -0.23 -0.04 1.64 1.53 1ihwA17 LEU 242 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 1ihwA17 LEU 242 HD23 0.04 0.04 -0.35 -0.04 0.89 0.57 1ihwA17 TRP 243 H 0.23 0.09 0.22 -0.55 7.97 7.96 1ihwA17 TRP 243 HA -0.02 0.16 0.73 -0.75 4.62 4.74 1ihwA17 TRP 243 HB2 -0.01 0.02 0.07 -0.04 3.23 3.26 1ihwA17 TRP 243 HB3 -0.02 -0.13 0.10 -0.04 3.23 3.14 1ihwA17 TRP 243 HD1 -0.01 0.04 0.02 -0.04 7.22 7.23 1ihwA17 TRP 243 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1ihwA17 TRP 243 HE3 -0.01 -0.08 -0.31 -0.04 7.59 7.14 1ihwA17 TRP 243 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 1ihwA17 TRP 243 HZ3 -0.01 -0.04 -0.21 -0.04 7.13 6.83 1ihwA17 TRP 243 HH2 -0.01 -0.08 -0.04 -0.04 7.19 7.02 1ihwA17 LYS 244 H -1.11 0.22 0.16 -0.55 8.42 7.13 1ihwA17 LYS 244 HA -0.48 0.16 0.84 -0.75 4.32 4.09 1ihwA17 LYS 244 HB2 -0.28 0.04 -0.22 -0.04 1.87 1.37 1ihwA17 LYS 244 HB3 -0.38 -0.03 0.09 -0.04 1.79 1.43 1ihwA17 LYS 244 HG2 -0.32 0.10 -0.06 -0.04 1.46 1.14 1ihwA17 LYS 244 HG3 -0.23 0.01 0.02 -0.04 1.46 1.21 1ihwA17 LYS 244 HD2 -0.24 -0.02 -0.06 -0.04 1.69 1.32 1ihwA17 LYS 244 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 1ihwA17 LYS 244 HE2 -0.29 0.02 -0.07 -0.04 2.99 2.60 1ihwA17 LYS 244 HE3 -0.25 -0.02 -0.06 -0.04 2.99 2.62 1ihwA17 GLY 245 H -0.66 0.36 0.10 -0.55 8.43 7.69 1ihwA17 GLY 245 HA2 -0.47 0.14 0.65 -0.51 4.01 3.82 1ihwA17 GLY 245 HA3 -0.84 -0.11 0.38 -0.51 4.01 2.93 1ihwA17 GLU 246 H 0.04 0.06 0.10 -0.55 8.60 8.25 1ihwA17 GLU 246 HA -0.02 0.15 0.43 -0.75 4.29 4.09 1ihwA17 GLU 246 HB2 0.13 0.01 0.08 -0.04 2.09 2.26 1ihwA17 GLU 246 HB3 0.05 -0.06 0.21 -0.04 1.99 2.14 1ihwA17 GLU 246 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 1ihwA17 GLU 246 HG3 0.11 -0.05 0.09 -0.04 2.34 2.45 1ihwA17 GLY 247 H 0.04 0.13 0.09 -0.55 8.43 8.15 1ihwA17 GLY 247 HA2 0.02 0.20 0.51 -0.51 4.01 4.24 1ihwA17 GLY 247 HA3 0.04 0.00 0.43 -0.51 4.01 3.97 1ihwA17 ALA 248 H 0.05 0.82 -0.51 -0.55 8.40 8.22 1ihwA17 ALA 248 HA 0.11 0.03 0.69 -0.75 4.34 4.41 1ihwA17 ALA 248 HB3 0.25 -0.01 -0.19 -0.04 1.41 1.42 1ihwA17 VAL 249 H 0.13 0.53 0.13 -0.55 8.24 8.48 1ihwA17 VAL 249 HA 0.16 0.16 0.77 -0.75 4.13 4.47 1ihwA17 VAL 249 HB 0.04 0.06 -0.05 -0.04 2.12 2.13 1ihwA17 VAL 249 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.69 1ihwA17 VAL 249 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 1ihwA17 VAL 250 H 0.26 0.33 0.23 -0.55 8.24 8.51 1ihwA17 VAL 250 HA 0.06 0.23 0.94 -0.75 4.13 4.61 1ihwA17 VAL 250 HB 0.21 -0.28 0.22 -0.04 2.12 2.23 1ihwA17 VAL 250 HG13 0.02 0.06 -0.03 -0.04 0.97 0.99 1ihwA17 VAL 250 HG23 0.13 -0.01 -0.08 -0.04 0.95 0.95 1ihwA17 ILE 251 H -0.02 0.39 0.34 -0.55 8.25 8.41 1ihwA17 ILE 251 HA 0.00 0.34 0.89 -0.75 4.18 4.66 1ihwA17 ILE 251 HB -0.07 -0.08 0.01 -0.04 1.89 1.71 1ihwA17 ILE 251 HG12 -0.14 0.02 -0.05 -0.04 1.49 1.27 1ihwA17 ILE 251 HG13 -0.24 -0.08 -0.30 -0.04 1.21 0.55 1ihwA17 ILE 251 HG23 -0.00 0.03 -0.38 -0.04 0.93 0.53 1ihwA17 ILE 251 HD13 -0.47 0.02 -0.23 -0.04 0.88 0.16 1ihwA17 GLN 252 H -0.03 0.26 0.19 -0.55 8.47 8.34 1ihwA17 GLN 252 HA -0.04 0.19 0.83 -0.75 4.36 4.59 1ihwA17 GLN 252 HB2 -0.00 -0.03 -0.21 -0.04 2.15 1.87 1ihwA17 GLN 252 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1ihwA17 GLN 252 HG2 -0.00 0.28 -0.29 -0.04 2.40 2.35 1ihwA17 GLN 252 HG3 -0.01 -0.07 -0.39 -0.04 2.39 1.89 1ihwA17 GLN 252 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1ihwA17 GLN 252 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 1ihwA17 ASP 253 H -0.03 0.17 0.08 -0.55 8.40 8.06 1ihwA17 ASP 253 HA 0.04 0.20 0.81 -0.75 4.63 4.91 1ihwA17 ASP 253 HB2 0.06 0.01 0.05 -0.04 2.71 2.80 1ihwA17 ASP 253 HB3 0.07 -0.22 0.21 -0.04 2.70 2.73 1ihwA17 ASN 254 H 0.03 0.03 0.08 -0.55 8.53 8.12 1ihwA17 ASN 254 HA 0.02 0.19 0.55 -0.75 4.76 4.77 1ihwA17 ASN 254 HB2 0.02 -0.02 0.14 -0.04 2.88 2.97 1ihwA17 ASN 254 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 1ihwA17 ASN 254 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1ihwA17 ASN 254 HD22 0.04 0.03 0.02 -0.04 7.74 7.78 1ihwA17 SER 255 H 0.01 0.13 0.03 -0.55 8.46 8.08 1ihwA17 SER 255 HA 0.00 0.23 0.72 -0.75 4.49 4.70 1ihwA17 SER 255 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1ihwA17 SER 255 HB3 0.01 -0.03 0.17 -0.04 3.93 4.03 1ihwA17 ASP 256 H -0.00 0.28 -0.55 -0.55 8.40 7.58 1ihwA17 ASP 256 HA -0.01 0.10 0.59 -0.75 4.63 4.56 1ihwA17 ASP 256 HB2 0.00 -0.13 -0.09 -0.04 2.71 2.46 1ihwA17 ASP 256 HB3 -0.01 0.08 -0.06 -0.04 2.70 2.67 1ihwA17 ILE 257 H -0.01 0.14 0.12 -0.55 8.25 7.95 1ihwA17 ILE 257 HA -0.03 0.30 0.95 -0.75 4.18 4.65 1ihwA17 ILE 257 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1ihwA17 ILE 257 HG12 -0.00 0.09 -0.12 -0.04 1.49 1.42 1ihwA17 ILE 257 HG13 -0.01 -0.11 -0.12 -0.04 1.21 0.93 1ihwA17 ILE 257 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.88 1ihwA17 ILE 257 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1ihwA17 LYS 258 H -0.05 0.42 0.33 -0.55 8.42 8.57 1ihwA17 LYS 258 HA -0.03 0.14 0.79 -0.75 4.32 4.47 1ihwA17 LYS 258 HB2 -0.07 -0.02 -0.06 -0.04 1.87 1.68 1ihwA17 LYS 258 HB3 -0.04 0.06 0.03 -0.04 1.79 1.80 1ihwA17 LYS 258 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.40 1ihwA17 LYS 258 HG3 -0.03 -0.01 -0.71 -0.04 1.46 0.68 1ihwA17 LYS 258 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 1ihwA17 LYS 258 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1ihwA17 LYS 258 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1ihwA17 LYS 258 HE3 -0.00 -0.02 -0.14 -0.04 2.99 2.79 1ihwA17 VAL 259 H -0.02 0.15 0.15 -0.55 8.24 7.97 1ihwA17 VAL 259 HA 0.01 0.13 0.79 -0.75 4.13 4.31 1ihwA17 VAL 259 HB -0.01 0.01 0.05 -0.04 2.12 2.13 1ihwA17 VAL 259 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 1ihwA17 VAL 259 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1ihwA17 VAL 260 H 0.04 0.41 0.18 -0.55 8.24 8.32 1ihwA17 VAL 260 HA 0.03 0.19 0.86 -0.75 4.13 4.45 1ihwA17 VAL 260 HB 0.01 0.06 0.05 -0.04 2.12 2.20 1ihwA17 VAL 260 HG13 0.11 0.03 -0.18 -0.04 0.97 0.89 1ihwA17 VAL 260 HG23 -0.11 -0.01 -0.31 -0.04 0.95 0.48 1ihwA17 PRO 261 HA 0.07 0.09 0.51 -0.51 4.44 4.59 1ihwA17 PRO 261 HB2 0.05 -0.09 0.01 -0.04 2.28 2.21 1ihwA17 PRO 261 HB3 0.04 0.07 0.15 -0.04 2.02 2.25 1ihwA17 PRO 261 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 1ihwA17 PRO 261 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1ihwA17 PRO 261 HD2 0.05 0.16 0.19 -0.04 3.68 4.03 1ihwA17 PRO 261 HD3 0.03 0.16 0.09 -0.04 3.65 3.90 1ihwA17 ARG 262 H 0.06 0.65 0.04 -0.55 8.46 8.66 1ihwA17 ARG 262 HA 0.08 0.12 0.29 -0.75 4.34 4.08 1ihwA17 ARG 262 HB2 0.04 0.03 -0.18 -0.04 1.90 1.74 1ihwA17 ARG 262 HB3 0.04 -0.06 -0.02 -0.04 1.80 1.73 1ihwA17 ARG 262 HG2 0.04 0.01 -0.22 -0.04 1.67 1.47 1ihwA17 ARG 262 HG3 0.04 0.04 0.03 -0.04 1.67 1.75 1ihwA17 ARG 262 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1ihwA17 ARG 262 HD3 -0.01 0.08 -0.01 -0.04 3.22 3.24 1ihwA17 ARG 263 H 0.06 0.02 -0.36 -0.55 8.46 7.63 1ihwA17 ARG 263 HA 0.06 0.09 0.41 -0.75 4.34 4.15 1ihwA17 ARG 263 HB2 0.04 -0.04 0.09 -0.04 1.90 1.94 1ihwA17 ARG 263 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1ihwA17 ARG 263 HG2 0.03 0.04 0.01 -0.04 1.67 1.71 1ihwA17 ARG 263 HG3 0.04 0.01 0.10 -0.04 1.67 1.78 1ihwA17 ARG 263 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1ihwA17 ARG 263 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1ihwA17 LYS 264 H 0.09 0.31 -0.55 -0.55 8.42 7.71 1ihwA17 LYS 264 HA 0.05 0.19 0.77 -0.75 4.32 4.58 1ihwA17 LYS 264 HB2 -0.07 -0.08 0.20 -0.04 1.87 1.88 1ihwA17 LYS 264 HB3 -0.04 0.00 -0.07 -0.04 1.79 1.64 1ihwA17 LYS 264 HG2 0.05 -0.12 -0.07 -0.04 1.46 1.28 1ihwA17 LYS 264 HG3 0.09 0.06 -0.09 -0.04 1.46 1.48 1ihwA17 LYS 264 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1ihwA17 LYS 264 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1ihwA17 LYS 264 HE2 0.05 0.02 0.07 -0.04 2.99 3.09 1ihwA17 LYS 264 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1ihwA17 ALA 265 H 0.20 0.37 -0.21 -0.55 8.40 8.22 1ihwA17 ALA 265 HA 0.48 0.35 0.94 -0.75 4.34 5.36 1ihwA17 ALA 265 HB3 0.18 -0.03 -0.07 -0.04 1.41 1.44 1ihwA17 LYS 266 H 0.25 0.31 0.23 -0.55 8.42 8.65 1ihwA17 LYS 266 HA 0.07 0.15 0.82 -0.75 4.32 4.62 1ihwA17 LYS 266 HB2 -0.12 -0.09 0.03 -0.04 1.87 1.65 1ihwA17 LYS 266 HB3 -0.09 0.03 -0.02 -0.04 1.79 1.66 1ihwA17 LYS 266 HG2 0.13 0.26 -0.47 -0.04 1.46 1.34 1ihwA17 LYS 266 HG3 -0.19 -0.03 -0.39 -0.04 1.46 0.81 1ihwA17 LYS 266 HD2 -0.17 0.01 -0.08 -0.04 1.69 1.41 1ihwA17 LYS 266 HD3 -0.44 0.01 -0.14 -0.04 1.68 1.08 1ihwA17 LYS 266 HE2 -0.84 -0.00 -0.07 -0.04 2.99 2.03 1ihwA17 LYS 266 HE3 -1.09 -0.04 -0.10 -0.04 2.99 1.72 1ihwA17 ILE 267 H 0.04 0.17 0.10 -0.55 8.25 8.01 1ihwA17 ILE 267 HA 0.10 0.19 0.80 -0.75 4.18 4.52 1ihwA17 ILE 267 HB 0.00 -0.03 0.15 -0.04 1.89 1.98 1ihwA17 ILE 267 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 1ihwA17 ILE 267 HG13 -0.06 0.01 -0.00 -0.04 1.21 1.11 1ihwA17 ILE 267 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 1ihwA17 ILE 267 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 1ihwA17 ILE 268 H 0.18 0.64 0.34 -0.55 8.25 8.85 1ihwA17 ILE 268 HA 0.08 0.13 0.82 -0.75 4.18 4.45 1ihwA17 ILE 268 HB 0.19 -0.03 -0.02 -0.04 1.89 1.98 1ihwA17 ILE 268 HG12 0.20 0.07 -0.17 -0.04 1.49 1.55 1ihwA17 ILE 268 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 1ihwA17 ILE 268 HG23 0.03 0.04 0.05 -0.04 0.93 1.01 1ihwA17 ILE 268 HD13 -0.08 0.01 -0.31 -0.04 0.88 0.46 1ihwA17 ARG 269 H 0.05 0.12 0.18 -0.55 8.46 8.26 1ihwA17 ARG 269 HA -0.14 0.12 0.80 -0.75 4.34 4.37 1ihwA17 ARG 269 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.94 1ihwA17 ARG 269 HB3 -0.12 0.05 0.08 -0.04 1.80 1.77 1ihwA17 ARG 269 HG2 0.20 0.03 -0.04 -0.04 1.67 1.81 1ihwA17 ARG 269 HG3 0.09 -0.05 0.03 -0.04 1.67 1.69 1ihwA17 ARG 269 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 1ihwA17 ARG 269 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 1ihwA17 ASP 270 H -0.35 0.30 0.19 -0.55 8.40 7.99 1ihwA17 ASP 270 HA -0.06 0.14 0.39 -0.75 4.63 4.36 1ihwA17 ASP 270 HB2 -0.21 0.17 0.10 -0.04 2.71 2.73 1ihwA17 ASP 270 HB3 -0.09 -0.01 0.04 -0.04 2.70 2.60