============================================================================= 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 1.838 13.375 -12.537 -99.200 -91.000 TYR 8 0.840 -3.018 2.325 -17.557 -99.200 -91.000 TYR 9 0.840 -3.426 -2.115 -10.986 -99.200 -91.000 TRP 17 1.040 0.566 -3.632 -19.149 -99.200 -91.000 TRP6 17 1.020 2.049 -2.727 -17.490 -99.200 -91.000 TRP 25 1.040 4.112 7.141 0.552 -99.200 -91.000 TRP6 25 1.020 6.029 5.707 0.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihwA23 MET 219 H -0.01 0.10 0.06 -0.55 8.47 8.07 1ihwA23 MET 219 HA 0.02 -0.02 0.11 -0.75 4.52 3.87 1ihwA23 MET 219 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1ihwA23 MET 219 HB3 0.00 -0.02 0.09 -0.04 2.03 2.07 1ihwA23 MET 219 HG2 0.02 -0.02 0.04 -0.04 2.63 2.63 1ihwA23 MET 219 HG3 0.04 -0.01 0.00 -0.04 2.56 2.55 1ihwA23 MET 219 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.05 1ihwA23 ILE 220 H 0.02 0.14 0.08 -0.55 8.25 7.94 1ihwA23 ILE 220 HA 0.06 0.03 0.61 -0.75 4.18 4.12 1ihwA23 ILE 220 HB 0.08 0.11 0.04 -0.04 1.89 2.08 1ihwA23 ILE 220 HG12 0.03 -0.07 0.24 -0.04 1.49 1.66 1ihwA23 ILE 220 HG13 0.03 0.10 0.13 -0.04 1.21 1.43 1ihwA23 ILE 220 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 1ihwA23 ILE 220 HD13 -0.01 0.00 0.08 -0.04 0.88 0.91 1ihwA23 GLN 221 H 0.34 0.13 0.09 -0.55 8.47 8.48 1ihwA23 GLN 221 HA 0.07 0.13 0.55 -0.75 4.36 4.36 1ihwA23 GLN 221 HB2 0.03 0.03 0.18 -0.04 2.15 2.35 1ihwA23 GLN 221 HB3 -0.01 -0.02 0.19 -0.04 2.02 2.14 1ihwA23 GLN 221 HG2 0.05 -0.00 -0.06 -0.04 2.40 2.35 1ihwA23 GLN 221 HG3 0.13 0.13 -0.02 -0.04 2.39 2.60 1ihwA23 GLN 221 HE21 0.16 0.06 0.05 -0.04 6.97 7.20 1ihwA23 GLN 221 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 1ihwA23 ASN 222 H -0.13 0.12 0.12 -0.55 8.53 8.09 1ihwA23 ASN 222 HA -0.02 0.18 0.77 -0.75 4.76 4.94 1ihwA23 ASN 222 HB2 -0.19 0.01 0.26 -0.04 2.88 2.92 1ihwA23 ASN 222 HB3 -0.09 0.00 0.08 -0.04 2.79 2.73 1ihwA23 ASN 222 HD21 -0.01 0.08 -0.04 -0.04 7.03 7.02 1ihwA23 ASN 222 HD22 -0.02 0.00 -0.05 -0.04 7.74 7.64 1ihwA23 PHE 223 H 0.13 0.33 0.18 -0.55 8.34 8.42 1ihwA23 PHE 223 HA 0.01 0.11 0.94 -0.75 4.62 4.92 1ihwA23 PHE 223 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.10 1ihwA23 PHE 223 HB3 0.01 0.07 -0.02 -0.04 3.06 3.09 1ihwA23 PHE 223 HD2 0.00 0.12 -0.19 -0.04 7.28 7.17 1ihwA23 PHE 223 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.25 1ihwA23 PHE 223 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1ihwA23 ARG 224 H 0.16 0.39 0.18 -0.55 8.46 8.64 1ihwA23 ARG 224 HA 0.06 0.35 1.00 -0.75 4.34 5.00 1ihwA23 ARG 224 HB2 0.08 -0.03 -0.04 -0.04 1.90 1.87 1ihwA23 ARG 224 HB3 0.02 -0.03 0.04 -0.04 1.80 1.78 1ihwA23 ARG 224 HG2 0.02 -0.07 -0.32 -0.04 1.67 1.25 1ihwA23 ARG 224 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.53 1ihwA23 ARG 224 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1ihwA23 ARG 224 HD3 0.01 0.06 -0.07 -0.04 3.22 3.17 1ihwA23 VAL 225 H -0.00 0.27 0.32 -0.55 8.24 8.29 1ihwA23 VAL 225 HA 0.17 0.34 0.98 -0.75 4.13 4.86 1ihwA23 VAL 225 HB 0.08 -0.05 -0.14 -0.04 2.12 1.97 1ihwA23 VAL 225 HG13 0.15 0.07 -0.12 -0.04 0.97 1.04 1ihwA23 VAL 225 HG23 0.08 0.01 -0.35 -0.04 0.95 0.64 1ihwA23 TYR 226 H 0.31 0.26 0.29 -0.55 8.29 8.60 1ihwA23 TYR 226 HA 0.23 0.32 0.83 -0.75 4.56 5.18 1ihwA23 TYR 226 HB2 -0.20 -0.04 0.04 -0.04 3.06 2.82 1ihwA23 TYR 226 HB3 0.05 -0.02 0.03 -0.04 2.98 2.99 1ihwA23 TYR 226 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.04 1ihwA23 TYR 226 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.68 1ihwA23 TYR 227 H 0.12 0.17 0.18 -0.55 8.29 8.22 1ihwA23 TYR 227 HA 0.40 0.34 0.78 -0.75 4.56 5.33 1ihwA23 TYR 227 HB2 0.12 0.09 0.02 -0.04 3.06 3.24 1ihwA23 TYR 227 HB3 0.15 0.03 -0.22 -0.04 2.98 2.91 1ihwA23 TYR 227 HD2 0.07 0.04 -0.32 -0.04 7.15 6.90 1ihwA23 TYR 227 HE2 0.01 0.07 -0.11 -0.04 6.85 6.78 1ihwA23 ARG 228 H 0.08 0.36 0.20 -0.55 8.46 8.56 1ihwA23 ARG 228 HA -0.21 0.24 0.67 -0.75 4.34 4.29 1ihwA23 ARG 228 HB2 -0.25 -0.01 -0.02 -0.04 1.90 1.58 1ihwA23 ARG 228 HB3 -0.40 0.03 -0.07 -0.04 1.80 1.32 1ihwA23 ARG 228 HG2 -1.60 -0.05 -0.26 -0.04 1.67 -0.28 1ihwA23 ARG 228 HG3 -0.71 0.05 -0.02 -0.04 1.67 0.95 1ihwA23 ARG 228 HD2 -0.72 0.06 -0.03 -0.04 3.22 2.49 1ihwA23 ARG 228 HD3 -1.61 -0.03 -0.06 -0.04 3.22 1.47 1ihwA23 ASP 229 H -0.11 0.38 0.19 -0.55 8.40 8.32 1ihwA23 ASP 229 HA 0.06 0.14 0.71 -0.75 4.63 4.79 1ihwA23 ASP 229 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 1ihwA23 ASP 229 HB3 0.01 -0.17 0.18 -0.04 2.70 2.69 1ihwA23 SER 230 H 0.01 0.13 0.18 -0.55 8.46 8.23 1ihwA23 SER 230 HA -0.02 0.21 0.61 -0.75 4.49 4.53 1ihwA23 SER 230 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1ihwA23 SER 230 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1ihwA23 ARG 231 H -0.01 -0.01 -0.05 -0.55 8.46 7.84 1ihwA23 ARG 231 HA -0.01 0.17 0.64 -0.75 4.34 4.38 1ihwA23 ARG 231 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 1ihwA23 ARG 231 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 1ihwA23 ARG 231 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.63 1ihwA23 ARG 231 HG3 0.00 -0.12 0.06 -0.04 1.67 1.57 1ihwA23 ARG 231 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1ihwA23 ARG 231 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1ihwA23 ASP 232 H -0.04 0.07 -0.41 -0.55 8.40 7.47 1ihwA23 ASP 232 HA -0.05 0.19 0.54 -0.75 4.63 4.56 1ihwA23 ASP 232 HB2 -0.04 -0.05 -0.01 -0.04 2.71 2.57 1ihwA23 ASP 232 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 1ihwA23 PRO 233 HA -0.21 0.14 0.35 -0.51 4.44 4.22 1ihwA23 PRO 233 HB2 -0.17 0.01 0.10 -0.04 2.28 2.18 1ihwA23 PRO 233 HB3 -0.15 0.04 0.11 -0.04 2.02 1.98 1ihwA23 PRO 233 HG2 -0.07 0.02 0.02 -0.04 2.03 1.95 1ihwA23 PRO 233 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 1ihwA23 PRO 233 HD2 -0.06 0.10 0.14 -0.04 3.68 3.82 1ihwA23 PRO 233 HD3 -0.06 0.17 0.06 -0.04 3.65 3.77 1ihwA23 VAL 234 H -0.12 0.02 -1.25 -0.55 8.24 6.34 1ihwA23 VAL 234 HA -0.12 0.02 0.57 -0.75 4.13 3.85 1ihwA23 VAL 234 HB 0.00 0.05 0.03 -0.04 2.12 2.16 1ihwA23 VAL 234 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.81 1ihwA23 VAL 234 HG23 -0.04 0.04 0.04 -0.04 0.95 0.94 1ihwA23 TRP 235 H 0.00 0.04 0.16 -0.55 7.97 7.62 1ihwA23 TRP 235 HA -0.05 0.06 0.22 -0.75 4.62 4.09 1ihwA23 TRP 235 HB2 -0.01 -0.04 0.05 -0.04 3.23 3.19 1ihwA23 TRP 235 HB3 0.05 0.01 0.10 -0.04 3.23 3.36 1ihwA23 TRP 235 HD1 -0.03 -0.03 0.05 -0.04 7.22 7.16 1ihwA23 TRP 235 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.10 1ihwA23 TRP 235 HE3 0.06 -0.07 -0.28 -0.04 7.59 7.26 1ihwA23 TRP 235 HZ2 -0.00 -0.01 -0.08 -0.04 7.44 7.31 1ihwA23 TRP 235 HZ3 0.10 0.09 -0.43 -0.04 7.13 6.85 1ihwA23 TRP 235 HH2 0.03 0.07 -0.25 -0.04 7.19 7.00 1ihwA23 LYS 236 H 0.20 0.00 0.21 -0.55 8.42 8.28 1ihwA23 LYS 236 HA -0.06 0.14 0.83 -0.75 4.32 4.49 1ihwA23 LYS 236 HB2 -1.36 0.17 0.20 -0.04 1.87 0.84 1ihwA23 LYS 236 HB3 -0.61 -0.11 0.20 -0.04 1.79 1.23 1ihwA23 LYS 236 HG2 -0.19 0.14 -0.11 -0.04 1.46 1.27 1ihwA23 LYS 236 HG3 -0.36 -0.04 -0.06 -0.04 1.46 0.96 1ihwA23 LYS 236 HD2 0.03 -0.05 0.06 -0.04 1.69 1.68 1ihwA23 LYS 236 HD3 -0.04 0.01 0.10 -0.04 1.68 1.71 1ihwA23 LYS 236 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 1ihwA23 LYS 236 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.98 1ihwA23 GLY 237 H -0.07 0.04 0.14 -0.55 8.43 8.00 1ihwA23 GLY 237 HA2 0.02 0.11 0.59 -0.51 4.01 4.22 1ihwA23 GLY 237 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 1ihwA23 PRO 238 HA -0.77 0.15 0.47 -0.51 4.44 3.77 1ihwA23 PRO 238 HB2 -0.11 0.04 -0.03 -0.04 2.28 2.14 1ihwA23 PRO 238 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.77 1ihwA23 PRO 238 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 1ihwA23 PRO 238 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1ihwA23 PRO 238 HD2 -0.04 0.08 0.23 -0.04 3.68 3.90 1ihwA23 PRO 238 HD3 -0.04 0.13 0.21 -0.04 3.65 3.91 1ihwA23 ALA 239 H -0.11 0.15 0.37 -0.55 8.40 8.27 1ihwA23 ALA 239 HA -0.00 0.24 0.84 -0.75 4.34 4.66 1ihwA23 ALA 239 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 1ihwA23 LYS 240 H -0.00 0.29 0.25 -0.55 8.42 8.40 1ihwA23 LYS 240 HA 0.03 0.20 0.84 -0.75 4.32 4.64 1ihwA23 LYS 240 HB2 0.03 0.07 0.09 -0.04 1.87 2.02 1ihwA23 LYS 240 HB3 0.02 0.02 0.13 -0.04 1.79 1.91 1ihwA23 LYS 240 HG2 0.00 -0.09 0.28 -0.04 1.46 1.61 1ihwA23 LYS 240 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.24 1ihwA23 LYS 240 HD2 0.01 0.08 0.07 -0.04 1.69 1.81 1ihwA23 LYS 240 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1ihwA23 LYS 240 HE2 0.03 0.05 -0.05 -0.04 2.99 2.97 1ihwA23 LYS 240 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1ihwA23 LEU 241 H 0.07 0.29 0.22 -0.55 8.37 8.40 1ihwA23 LEU 241 HA 0.04 0.10 0.61 -0.75 4.35 4.35 1ihwA23 LEU 241 HB2 0.06 -0.01 -0.12 -0.04 1.64 1.54 1ihwA23 LEU 241 HB3 0.09 0.01 0.09 -0.04 1.64 1.78 1ihwA23 LEU 241 HG -0.01 0.04 -0.43 -0.04 1.64 1.20 1ihwA23 LEU 241 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.80 1ihwA23 LEU 241 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 1ihwA23 LEU 242 H 0.06 0.50 0.29 -0.55 8.37 8.67 1ihwA23 LEU 242 HA 0.06 0.17 0.87 -0.75 4.35 4.71 1ihwA23 LEU 242 HB2 0.11 -0.16 0.15 -0.04 1.64 1.71 1ihwA23 LEU 242 HB3 0.09 -0.03 -0.00 -0.04 1.64 1.65 1ihwA23 LEU 242 HG 0.04 0.11 -0.22 -0.04 1.64 1.53 1ihwA23 LEU 242 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.70 1ihwA23 LEU 242 HD23 0.04 0.05 -0.27 -0.04 0.89 0.66 1ihwA23 TRP 243 H 0.23 0.16 0.26 -0.55 7.97 8.08 1ihwA23 TRP 243 HA -0.01 0.16 0.70 -0.75 4.62 4.71 1ihwA23 TRP 243 HB2 -0.01 0.02 0.10 -0.04 3.23 3.30 1ihwA23 TRP 243 HB3 -0.02 -0.14 0.09 -0.04 3.23 3.12 1ihwA23 TRP 243 HD1 -0.01 0.05 0.00 -0.04 7.22 7.22 1ihwA23 TRP 243 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1ihwA23 TRP 243 HE3 -0.01 -0.04 -0.26 -0.04 7.59 7.24 1ihwA23 TRP 243 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.39 1ihwA23 TRP 243 HZ3 -0.01 -0.05 -0.11 -0.04 7.13 6.91 1ihwA23 TRP 243 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 1ihwA23 LYS 244 H -0.87 0.20 0.11 -0.55 8.42 7.32 1ihwA23 LYS 244 HA -0.28 0.17 0.82 -0.75 4.32 4.27 1ihwA23 LYS 244 HB2 -0.20 0.04 -0.23 -0.04 1.87 1.44 1ihwA23 LYS 244 HB3 -0.30 -0.02 0.12 -0.04 1.79 1.55 1ihwA23 LYS 244 HG2 -0.23 0.09 -0.12 -0.04 1.46 1.16 1ihwA23 LYS 244 HG3 -0.17 0.00 0.00 -0.04 1.46 1.25 1ihwA23 LYS 244 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.37 1ihwA23 LYS 244 HD3 -0.18 -0.00 -0.05 -0.04 1.68 1.41 1ihwA23 LYS 244 HE2 -0.26 -0.01 -0.06 -0.04 2.99 2.62 1ihwA23 LYS 244 HE3 -0.25 0.00 -0.07 -0.04 2.99 2.63 1ihwA23 GLY 245 H -0.45 0.31 0.05 -0.55 8.43 7.79 1ihwA23 GLY 245 HA2 -0.45 0.17 0.76 -0.51 4.01 3.98 1ihwA23 GLY 245 HA3 -0.82 -0.11 0.37 -0.51 4.01 2.94 1ihwA23 GLU 246 H -0.03 0.05 0.10 -0.55 8.60 8.17 1ihwA23 GLU 246 HA -0.02 0.17 0.47 -0.75 4.29 4.16 1ihwA23 GLU 246 HB2 0.12 0.00 0.06 -0.04 2.09 2.23 1ihwA23 GLU 246 HB3 0.05 -0.09 0.20 -0.04 1.99 2.11 1ihwA23 GLU 246 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 1ihwA23 GLU 246 HG3 0.07 -0.06 0.06 -0.04 2.34 2.38 1ihwA23 GLY 247 H 0.04 0.14 0.09 -0.55 8.43 8.15 1ihwA23 GLY 247 HA2 0.02 0.20 0.52 -0.51 4.01 4.25 1ihwA23 GLY 247 HA3 0.03 0.00 0.44 -0.51 4.01 3.98 1ihwA23 ALA 248 H 0.05 0.86 -0.40 -0.55 8.40 8.37 1ihwA23 ALA 248 HA 0.09 0.09 0.73 -0.75 4.34 4.50 1ihwA23 ALA 248 HB3 0.19 -0.01 -0.19 -0.04 1.41 1.36 1ihwA23 VAL 249 H 0.11 0.50 0.17 -0.55 8.24 8.47 1ihwA23 VAL 249 HA 0.15 0.21 0.79 -0.75 4.13 4.53 1ihwA23 VAL 249 HB 0.06 0.03 -0.11 -0.04 2.12 2.05 1ihwA23 VAL 249 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1ihwA23 VAL 249 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.82 1ihwA23 VAL 250 H 0.24 0.31 0.21 -0.55 8.24 8.45 1ihwA23 VAL 250 HA 0.05 0.25 0.90 -0.75 4.13 4.57 1ihwA23 VAL 250 HB 0.21 -0.26 0.25 -0.04 2.12 2.28 1ihwA23 VAL 250 HG13 0.00 0.05 -0.08 -0.04 0.97 0.89 1ihwA23 VAL 250 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.89 1ihwA23 ILE 251 H -0.03 0.42 0.33 -0.55 8.25 8.42 1ihwA23 ILE 251 HA 0.01 0.33 0.93 -0.75 4.18 4.70 1ihwA23 ILE 251 HB -0.05 -0.05 -0.00 -0.04 1.89 1.75 1ihwA23 ILE 251 HG12 -0.15 0.04 -0.02 -0.04 1.49 1.32 1ihwA23 ILE 251 HG13 -0.23 -0.09 -0.32 -0.04 1.21 0.53 1ihwA23 ILE 251 HG23 0.01 0.02 -0.39 -0.04 0.93 0.53 1ihwA23 ILE 251 HD13 -0.39 0.02 -0.22 -0.04 0.88 0.24 1ihwA23 GLN 252 H -0.03 0.27 0.17 -0.55 8.47 8.34 1ihwA23 GLN 252 HA -0.04 0.16 0.81 -0.75 4.36 4.53 1ihwA23 GLN 252 HB2 -0.01 -0.03 -0.21 -0.04 2.15 1.86 1ihwA23 GLN 252 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1ihwA23 GLN 252 HG2 -0.01 0.33 -0.29 -0.04 2.40 2.39 1ihwA23 GLN 252 HG3 -0.02 -0.10 -0.45 -0.04 2.39 1.78 1ihwA23 GLN 252 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1ihwA23 GLN 252 HE22 0.00 0.09 -0.04 -0.04 7.69 7.70 1ihwA23 ASP 253 H -0.05 0.18 0.07 -0.55 8.40 8.05 1ihwA23 ASP 253 HA 0.02 0.18 0.76 -0.75 4.63 4.83 1ihwA23 ASP 253 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 1ihwA23 ASP 253 HB3 0.04 -0.19 0.22 -0.04 2.70 2.73 1ihwA23 ASN 254 H 0.02 0.03 0.07 -0.55 8.53 8.11 1ihwA23 ASN 254 HA 0.02 0.19 0.55 -0.75 4.76 4.77 1ihwA23 ASN 254 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 1ihwA23 ASN 254 HB3 0.02 0.04 0.17 -0.04 2.79 2.97 1ihwA23 ASN 254 HD21 0.03 0.05 -0.00 -0.04 7.03 7.07 1ihwA23 ASN 254 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1ihwA23 SER 255 H 0.01 0.13 0.03 -0.55 8.46 8.08 1ihwA23 SER 255 HA 0.00 0.23 0.68 -0.75 4.49 4.65 1ihwA23 SER 255 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1ihwA23 SER 255 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 1ihwA23 ASP 256 H -0.01 0.30 -0.65 -0.55 8.40 7.50 1ihwA23 ASP 256 HA -0.01 0.10 0.59 -0.75 4.63 4.56 1ihwA23 ASP 256 HB2 -0.01 -0.12 -0.07 -0.04 2.71 2.47 1ihwA23 ASP 256 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.64 1ihwA23 ILE 257 H -0.02 0.14 0.10 -0.55 8.25 7.92 1ihwA23 ILE 257 HA -0.04 0.28 0.92 -0.75 4.18 4.59 1ihwA23 ILE 257 HB -0.03 -0.05 0.11 -0.04 1.89 1.89 1ihwA23 ILE 257 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.37 1ihwA23 ILE 257 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.06 1ihwA23 ILE 257 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1ihwA23 ILE 257 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1ihwA23 LYS 258 H -0.07 0.39 0.31 -0.55 8.42 8.51 1ihwA23 LYS 258 HA -0.04 0.15 0.83 -0.75 4.32 4.50 1ihwA23 LYS 258 HB2 -0.10 -0.01 -0.04 -0.04 1.87 1.68 1ihwA23 LYS 258 HB3 -0.05 0.03 0.08 -0.04 1.79 1.81 1ihwA23 LYS 258 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.32 1ihwA23 LYS 258 HG3 -0.03 0.14 -0.52 -0.04 1.46 1.00 1ihwA23 LYS 258 HD2 -0.02 -0.04 -0.22 -0.04 1.69 1.37 1ihwA23 LYS 258 HD3 -0.07 0.03 -0.14 -0.04 1.68 1.46 1ihwA23 LYS 258 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1ihwA23 LYS 258 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1ihwA23 VAL 259 H -0.03 0.14 0.16 -0.55 8.24 7.96 1ihwA23 VAL 259 HA -0.00 0.17 0.84 -0.75 4.13 4.38 1ihwA23 VAL 259 HB -0.01 0.01 0.03 -0.04 2.12 2.10 1ihwA23 VAL 259 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1ihwA23 VAL 259 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 1ihwA23 VAL 260 H 0.03 0.32 0.18 -0.55 8.24 8.23 1ihwA23 VAL 260 HA 0.04 0.20 0.83 -0.75 4.13 4.43 1ihwA23 VAL 260 HB 0.04 0.01 0.01 -0.04 2.12 2.14 1ihwA23 VAL 260 HG13 0.15 0.05 -0.15 -0.04 0.97 0.97 1ihwA23 VAL 260 HG23 -0.10 0.02 -0.32 -0.04 0.95 0.52 1ihwA23 PRO 261 HA 0.06 0.12 0.55 -0.51 4.44 4.66 1ihwA23 PRO 261 HB2 0.05 -0.11 0.00 -0.04 2.28 2.18 1ihwA23 PRO 261 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1ihwA23 PRO 261 HG2 0.04 0.07 0.05 -0.04 2.03 2.14 1ihwA23 PRO 261 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1ihwA23 PRO 261 HD2 0.06 0.17 0.18 -0.04 3.68 4.06 1ihwA23 PRO 261 HD3 0.04 0.16 0.12 -0.04 3.65 3.93 1ihwA23 ARG 262 H 0.06 0.77 0.02 -0.55 8.46 8.76 1ihwA23 ARG 262 HA 0.08 0.10 0.21 -0.75 4.34 3.97 1ihwA23 ARG 262 HB2 0.04 0.01 -0.17 -0.04 1.90 1.74 1ihwA23 ARG 262 HB3 0.04 -0.05 0.04 -0.04 1.80 1.80 1ihwA23 ARG 262 HG2 0.04 0.02 -0.24 -0.04 1.67 1.45 1ihwA23 ARG 262 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1ihwA23 ARG 262 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1ihwA23 ARG 262 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 1ihwA23 ARG 263 H 0.06 0.05 -0.31 -0.55 8.46 7.71 1ihwA23 ARG 263 HA 0.07 0.11 0.43 -0.75 4.34 4.20 1ihwA23 ARG 263 HB2 0.04 -0.02 -0.00 -0.04 1.90 1.87 1ihwA23 ARG 263 HB3 0.04 0.04 0.09 -0.04 1.80 1.93 1ihwA23 ARG 263 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 1ihwA23 ARG 263 HG3 0.04 -0.09 0.05 -0.04 1.67 1.63 1ihwA23 ARG 263 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1ihwA23 ARG 263 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 1ihwA23 LYS 264 H 0.09 0.45 -0.67 -0.55 8.42 7.74 1ihwA23 LYS 264 HA 0.07 0.16 0.78 -0.75 4.32 4.58 1ihwA23 LYS 264 HB2 0.08 0.03 0.06 -0.04 1.87 1.99 1ihwA23 LYS 264 HB3 0.04 -0.06 0.19 -0.04 1.79 1.92 1ihwA23 LYS 264 HG2 -0.01 0.09 -0.10 -0.04 1.46 1.39 1ihwA23 LYS 264 HG3 0.03 -0.12 -0.21 -0.04 1.46 1.12 1ihwA23 LYS 264 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1ihwA23 LYS 264 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1ihwA23 LYS 264 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1ihwA23 LYS 264 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1ihwA23 ALA 265 H 0.19 0.39 -0.25 -0.55 8.40 8.18 1ihwA23 ALA 265 HA 0.43 0.30 0.87 -0.75 4.34 5.19 1ihwA23 ALA 265 HB3 0.17 -0.04 -0.09 -0.04 1.41 1.41 1ihwA23 LYS 266 H 0.22 0.29 0.20 -0.55 8.42 8.57 1ihwA23 LYS 266 HA 0.07 0.16 0.81 -0.75 4.32 4.60 1ihwA23 LYS 266 HB2 -0.10 -0.11 0.05 -0.04 1.87 1.67 1ihwA23 LYS 266 HB3 -0.11 0.03 -0.06 -0.04 1.79 1.62 1ihwA23 LYS 266 HG2 0.07 0.22 -0.24 -0.04 1.46 1.47 1ihwA23 LYS 266 HG3 -0.10 -0.05 -0.51 -0.04 1.46 0.76 1ihwA23 LYS 266 HD2 -0.28 0.01 -0.07 -0.04 1.69 1.30 1ihwA23 LYS 266 HD3 -0.66 0.01 -0.13 -0.04 1.68 0.86 1ihwA23 LYS 266 HE2 -1.25 -0.05 -0.11 -0.04 2.99 1.54 1ihwA23 LYS 266 HE3 -0.59 -0.01 -0.09 -0.04 2.99 2.26 1ihwA23 ILE 267 H 0.04 0.17 0.09 -0.55 8.25 8.00 1ihwA23 ILE 267 HA 0.09 0.16 0.74 -0.75 4.18 4.41 1ihwA23 ILE 267 HB 0.02 -0.03 0.17 -0.04 1.89 2.01 1ihwA23 ILE 267 HG12 0.02 -0.01 0.02 -0.04 1.49 1.47 1ihwA23 ILE 267 HG13 -0.05 0.02 -0.02 -0.04 1.21 1.12 1ihwA23 ILE 267 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 1ihwA23 ILE 267 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.62 1ihwA23 ILE 268 H 0.16 0.62 0.39 -0.55 8.25 8.87 1ihwA23 ILE 268 HA 0.07 0.13 0.85 -0.75 4.18 4.47 1ihwA23 ILE 268 HB 0.14 -0.05 -0.05 -0.04 1.89 1.89 1ihwA23 ILE 268 HG12 0.15 0.11 -0.20 -0.04 1.49 1.52 1ihwA23 ILE 268 HG13 0.22 -0.03 -0.14 -0.04 1.21 1.22 1ihwA23 ILE 268 HG23 0.03 0.04 0.01 -0.04 0.93 0.96 1ihwA23 ILE 268 HD13 -0.10 0.02 -0.18 -0.04 0.88 0.58 1ihwA23 ARG 269 H 0.05 0.14 0.17 -0.55 8.46 8.26 1ihwA23 ARG 269 HA -0.12 0.14 0.82 -0.75 4.34 4.43 1ihwA23 ARG 269 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.93 1ihwA23 ARG 269 HB3 -0.10 0.06 0.08 -0.04 1.80 1.80 1ihwA23 ARG 269 HG2 0.22 0.05 -0.10 -0.04 1.67 1.80 1ihwA23 ARG 269 HG3 0.08 -0.03 0.05 -0.04 1.67 1.73 1ihwA23 ARG 269 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 1ihwA23 ARG 269 HD3 0.07 0.00 0.00 -0.04 3.22 3.26 1ihwA23 ASP 270 H -0.35 0.38 0.20 -0.55 8.40 8.09 1ihwA23 ASP 270 HA -0.06 0.15 0.40 -0.75 4.63 4.37 1ihwA23 ASP 270 HB2 -0.19 0.12 0.07 -0.04 2.71 2.67 1ihwA23 ASP 270 HB3 -0.08 -0.01 0.00 -0.04 2.70 2.58