============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 35 0.900 -30.042 12.393 2.614 -99.200 -91.000 TYR 65 0.840 -30.005 16.911 -6.007 -99.200 -91.000 PHE 70 1.000 -33.222 28.093 -6.877 -99.200 -91.000 TRP 71 1.040 -23.873 29.674 -2.751 -99.200 -91.000 TRP6 71 1.020 -22.609 31.174 -4.063 -99.200 -91.000 HIS 74 0.900 -28.884 38.322 -0.456 -99.200 -91.000 HIS 75 0.900 -37.993 38.787 -0.075 -99.200 -91.000 HIS 76 0.900 -31.697 43.273 -6.258 -99.200 -91.000 HIS 77 0.900 -37.518 46.846 -4.294 -99.200 -91.000 HIS 78 0.900 -38.254 40.036 -10.672 -99.200 -91.000 HIS 79 0.900 -39.904 48.504 -11.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnmB1 MET 217 HA -0.00 -0.01 0.18 -0.75 4.52 3.93 2rnmB1 MET 217 HB2 -0.00 -0.06 0.03 -0.04 2.15 2.08 2rnmB1 MET 217 HB3 -0.00 -0.01 -0.08 -0.04 2.03 1.90 2rnmB1 MET 217 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.60 2rnmB1 MET 217 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 2rnmB1 MET 217 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.06 2rnmB1 LYS 218 H -0.00 0.14 0.06 -0.55 8.42 8.07 2rnmB1 LYS 218 HA -0.00 0.01 0.34 -0.75 4.32 3.92 2rnmB1 LYS 218 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 2rnmB1 LYS 218 HB3 -0.00 -0.14 0.07 -0.04 1.79 1.67 2rnmB1 LYS 218 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.47 2rnmB1 LYS 218 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 2rnmB1 LYS 218 HD2 -0.00 0.04 0.07 -0.04 1.69 1.76 2rnmB1 LYS 218 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 2rnmB1 LYS 218 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2rnmB1 LYS 218 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2rnmB1 ILE 219 H -0.00 0.05 0.17 -0.55 8.25 7.92 2rnmB1 ILE 219 HA -0.00 0.13 0.50 -0.75 4.18 4.05 2rnmB1 ILE 219 HB -0.00 -0.02 0.13 -0.04 1.89 1.95 2rnmB1 ILE 219 HG12 -0.00 -0.08 0.12 -0.04 1.49 1.48 2rnmB1 ILE 219 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 2rnmB1 ILE 219 HG23 -0.00 0.02 -0.00 -0.04 0.93 0.90 2rnmB1 ILE 219 HD13 -0.00 0.02 0.01 -0.04 0.88 0.86 2rnmB1 ASP 220 H -0.00 -0.09 -0.04 -0.55 8.40 7.72 2rnmB1 ASP 220 HA -0.00 -0.01 0.29 -0.75 4.63 4.14 2rnmB1 ASP 220 HB2 -0.00 0.13 -0.62 -0.04 2.71 2.18 2rnmB1 ASP 220 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 2rnmB1 ALA 221 H -0.00 0.02 0.11 -0.55 8.40 7.98 2rnmB1 ALA 221 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 2rnmB1 ALA 221 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 2rnmB1 ILE 222 H -0.01 0.18 0.11 -0.55 8.25 7.99 2rnmB1 ILE 222 HA -0.01 0.13 0.58 -0.75 4.18 4.13 2rnmB1 ILE 222 HB -0.01 0.08 -0.21 -0.04 1.89 1.71 2rnmB1 ILE 222 HG12 -0.01 -0.02 -0.43 -0.04 1.49 0.99 2rnmB1 ILE 222 HG13 -0.01 0.01 0.01 -0.04 1.21 1.17 2rnmB1 ILE 222 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.71 2rnmB1 ILE 222 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 2rnmB1 VAL 223 H -0.01 0.22 0.12 -0.55 8.24 8.01 2rnmB1 VAL 223 HA -0.01 0.04 0.96 -0.75 4.13 4.37 2rnmB1 VAL 223 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 2rnmB1 VAL 223 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.99 2rnmB1 VAL 223 HG23 -0.01 -0.04 0.05 -0.04 0.95 0.91 2rnmB1 GLY 224 H -0.01 0.10 0.12 -0.55 8.43 8.09 2rnmB1 GLY 224 HA2 -0.02 0.07 0.50 -0.51 4.01 4.05 2rnmB1 GLY 224 HA3 -0.03 0.03 0.44 -0.51 4.01 3.94 2rnmB1 ARG 225 H -0.02 0.17 0.21 -0.55 8.46 8.27 2rnmB1 ARG 225 HA -0.02 0.16 0.73 -0.75 4.34 4.46 2rnmB1 ARG 225 HB2 -0.01 -0.03 -0.22 -0.04 1.90 1.59 2rnmB1 ARG 225 HB3 -0.02 -0.01 -0.13 -0.04 1.80 1.60 2rnmB1 ARG 225 HG2 -0.02 0.14 0.04 -0.04 1.67 1.79 2rnmB1 ARG 225 HG3 -0.01 -0.01 -0.23 -0.04 1.67 1.38 2rnmB1 ARG 225 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.08 2rnmB1 ARG 225 HD3 -0.01 -0.04 -0.15 -0.04 3.22 2.97 2rnmB1 ASN 226 H -0.02 0.22 0.09 -0.55 8.53 8.27 2rnmB1 ASN 226 HA -0.03 0.39 1.05 -0.75 4.76 5.43 2rnmB1 ASN 226 HB2 -0.03 -0.03 0.11 -0.04 2.88 2.90 2rnmB1 ASN 226 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.68 2rnmB1 ASN 226 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 2rnmB1 ASN 226 HD22 -0.04 -0.10 -0.14 -0.04 7.74 7.41 2rnmB1 SER 227 H -0.02 0.61 0.39 -0.55 8.46 8.89 2rnmB1 SER 227 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2rnmB1 SER 227 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.79 2rnmB1 SER 227 HB3 -0.01 -0.02 -0.12 -0.04 3.93 3.74 2rnmB1 ALA 228 H -0.01 0.26 0.10 -0.55 8.40 8.20 2rnmB1 ALA 228 HA -0.01 0.19 0.93 -0.75 4.34 4.70 2rnmB1 ALA 228 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.25 2rnmB1 LYS 229 H -0.01 0.79 0.34 -0.55 8.42 8.99 2rnmB1 LYS 229 HA -0.01 0.05 0.61 -0.75 4.32 4.22 2rnmB1 LYS 229 HB2 -0.01 -0.02 0.25 -0.04 1.87 2.06 2rnmB1 LYS 229 HB3 -0.00 0.21 0.19 -0.04 1.79 2.15 2rnmB1 LYS 229 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2rnmB1 LYS 229 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.49 2rnmB1 LYS 229 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2rnmB1 LYS 229 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2rnmB1 LYS 229 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2rnmB1 LYS 229 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2rnmB1 ASP 230 H -0.00 0.31 0.12 -0.55 8.40 8.28 2rnmB1 ASP 230 HA -0.00 0.06 0.49 -0.75 4.63 4.43 2rnmB1 ASP 230 HB2 -0.00 0.15 -0.14 -0.04 2.71 2.68 2rnmB1 ASP 230 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 2rnmB1 ILE 231 H 0.00 0.27 0.12 -0.55 8.25 8.09 2rnmB1 ILE 231 HA 0.00 0.06 0.92 -0.75 4.18 4.41 2rnmB1 ILE 231 HB 0.01 -0.00 -0.08 -0.04 1.89 1.77 2rnmB1 ILE 231 HG12 0.00 -0.01 0.03 -0.04 1.49 1.48 2rnmB1 ILE 231 HG13 0.01 0.01 -0.23 -0.04 1.21 0.96 2rnmB1 ILE 231 HG23 -0.00 0.07 -0.39 -0.04 0.93 0.56 2rnmB1 ILE 231 HD13 0.00 0.00 -0.14 -0.04 0.88 0.71 2rnmB1 ARG 232 H 0.01 0.74 0.28 -0.55 8.46 8.93 2rnmB1 ARG 232 HA 0.01 0.15 0.92 -0.75 4.34 4.67 2rnmB1 ARG 232 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 2rnmB1 ARG 232 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 2rnmB1 ARG 232 HG2 0.00 0.01 -0.08 -0.04 1.67 1.57 2rnmB1 ARG 232 HG3 0.00 0.10 -0.59 -0.04 1.67 1.14 2rnmB1 ARG 232 HD2 0.00 -0.08 -0.27 -0.04 3.22 2.83 2rnmB1 ARG 232 HD3 0.01 0.14 -0.03 -0.04 3.22 3.29 2rnmB1 THR 233 H 0.01 0.27 0.17 -0.55 8.28 8.19 2rnmB1 THR 233 HA 0.02 0.13 0.95 -0.75 4.39 4.73 2rnmB1 THR 233 HB 0.02 -0.01 -0.08 -0.04 4.32 4.21 2rnmB1 THR 233 HG23 0.02 0.02 -0.27 -0.04 1.22 0.94 2rnmB1 GLU 234 H 0.01 0.35 0.20 -0.55 8.60 8.62 2rnmB1 GLU 234 HA 0.01 0.24 0.84 -0.75 4.29 4.63 2rnmB1 GLU 234 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2rnmB1 GLU 234 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 2rnmB1 GLU 234 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 2rnmB1 GLU 234 HG3 0.01 -0.19 0.15 -0.04 2.34 2.27 2rnmB1 GLU 235 H 0.01 0.24 0.12 -0.55 8.60 8.42 2rnmB1 GLU 235 HA 0.01 0.10 0.45 -0.75 4.29 4.09 2rnmB1 GLU 235 HB2 0.01 -0.10 -0.37 -0.04 2.09 1.59 2rnmB1 GLU 235 HB3 0.01 -0.18 0.30 -0.04 1.99 2.08 2rnmB1 GLU 235 HG2 0.01 0.05 0.06 -0.04 2.34 2.41 2rnmB1 GLU 235 HG3 0.01 0.08 0.10 -0.04 2.34 2.48 2rnmB1 ARG 236 H 0.01 0.41 0.13 -0.55 8.46 8.47 2rnmB1 ARG 236 HA 0.01 0.11 0.28 -0.75 4.34 3.99 2rnmB1 ARG 236 HB2 0.01 0.26 0.08 -0.04 1.90 2.21 2rnmB1 ARG 236 HB3 0.01 -0.09 0.01 -0.04 1.80 1.69 2rnmB1 ARG 236 HG2 0.01 -0.02 0.08 -0.04 1.67 1.70 2rnmB1 ARG 236 HG3 0.01 0.04 -0.01 -0.04 1.67 1.68 2rnmB1 ARG 236 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 2rnmB1 ARG 236 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2rnmB1 ALA 237 H 0.02 0.11 -0.02 -0.55 8.40 7.96 2rnmB1 ALA 237 HA 0.03 0.32 0.91 -0.75 4.34 4.85 2rnmB1 ALA 237 HB3 0.03 -0.05 0.03 -0.04 1.41 1.38 2rnmB1 ARG 238 H 0.06 0.56 0.30 -0.55 8.46 8.82 2rnmB1 ARG 238 HA 0.04 0.15 0.89 -0.75 4.34 4.67 2rnmB1 ARG 238 HB2 0.06 0.03 -0.01 -0.04 1.90 1.93 2rnmB1 ARG 238 HB3 0.05 0.03 -0.16 -0.04 1.80 1.68 2rnmB1 ARG 238 HG2 0.10 0.01 0.13 -0.04 1.67 1.87 2rnmB1 ARG 238 HG3 0.14 -0.01 -0.14 -0.04 1.67 1.61 2rnmB1 ARG 238 HD2 0.11 0.01 -0.05 -0.04 3.22 3.24 2rnmB1 ARG 238 HD3 0.10 0.01 -0.09 -0.04 3.22 3.20 2rnmB1 VAL 239 H 0.04 0.22 0.10 -0.55 8.24 8.05 2rnmB1 VAL 239 HA 0.05 0.35 1.04 -0.75 4.13 4.82 2rnmB1 VAL 239 HB 0.03 -0.04 -0.20 -0.04 2.12 1.87 2rnmB1 VAL 239 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 2rnmB1 VAL 239 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 2rnmB1 GLN 240 H 0.01 0.59 0.24 -0.55 8.47 8.76 2rnmB1 GLN 240 HA 0.01 0.17 0.96 -0.75 4.36 4.74 2rnmB1 GLN 240 HB2 0.05 0.00 -0.08 -0.04 2.15 2.09 2rnmB1 GLN 240 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 2rnmB1 GLN 240 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 2rnmB1 GLN 240 HG3 0.04 -0.01 -0.11 -0.04 2.39 2.27 2rnmB1 GLN 240 HE21 0.01 -0.03 -0.14 -0.04 6.97 6.78 2rnmB1 GLN 240 HE22 -0.01 0.02 -0.35 -0.04 7.69 7.32 2rnmB1 LEU 241 H -0.01 0.21 0.09 -0.55 8.37 8.12 2rnmB1 LEU 241 HA -0.04 0.22 1.03 -0.75 4.35 4.80 2rnmB1 LEU 241 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 2rnmB1 LEU 241 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.55 2rnmB1 LEU 241 HG -0.02 -0.05 -0.32 -0.04 1.64 1.21 2rnmB1 LEU 241 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2rnmB1 LEU 241 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.60 2rnmB1 GLY 242 H -0.05 0.83 0.35 -0.55 8.43 9.01 2rnmB1 GLY 242 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.76 2rnmB1 GLY 242 HA3 -0.02 0.22 0.86 -0.51 4.01 4.56 2rnmB1 ASN 243 H -0.03 0.13 0.16 -0.55 8.53 8.25 2rnmB1 ASN 243 HA -0.03 0.10 0.76 -0.75 4.76 4.84 2rnmB1 ASN 243 HB2 -0.02 0.08 0.03 -0.04 2.88 2.93 2rnmB1 ASN 243 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 2rnmB1 ASN 243 HD21 -0.03 -0.06 0.15 -0.04 7.03 7.04 2rnmB1 ASN 243 HD22 -0.03 0.03 0.05 -0.04 7.74 7.74 2rnmB1 VAL 244 H -0.01 0.56 0.25 -0.55 8.24 8.50 2rnmB1 VAL 244 HA 0.02 0.15 0.85 -0.75 4.13 4.40 2rnmB1 VAL 244 HB 0.04 -0.08 0.08 -0.04 2.12 2.12 2rnmB1 VAL 244 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 2rnmB1 VAL 244 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.66 2rnmB1 VAL 245 H 0.04 0.24 0.13 -0.55 8.24 8.10 2rnmB1 VAL 245 HA 0.11 0.14 1.04 -0.75 4.13 4.67 2rnmB1 VAL 245 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 2rnmB1 VAL 245 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 2rnmB1 VAL 245 HG23 0.01 0.01 -0.16 -0.04 0.95 0.78 2rnmB1 THR 246 H 0.08 0.63 0.34 -0.55 8.28 8.78 2rnmB1 THR 246 HA 0.04 0.19 0.77 -0.75 4.39 4.63 2rnmB1 THR 246 HB 0.06 0.10 0.02 -0.04 4.32 4.46 2rnmB1 THR 246 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 2rnmB1 ALA 247 H 0.01 0.20 0.15 -0.55 8.40 8.22 2rnmB1 ALA 247 HA -0.03 0.12 0.37 -0.75 4.34 4.04 2rnmB1 ALA 247 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2rnmB1 ALA 248 H -0.01 0.08 -0.29 -0.55 8.40 7.64 2rnmB1 ALA 248 HA -0.02 0.10 0.30 -0.75 4.34 3.97 2rnmB1 ALA 248 HB3 -0.02 -0.02 -0.13 -0.04 1.41 1.20 2rnmB1 ALA 249 H -0.00 0.24 -0.41 -0.55 8.40 7.68 2rnmB1 ALA 249 HA 0.01 -0.11 0.39 -0.75 4.34 3.87 2rnmB1 ALA 249 HB3 0.09 0.05 -0.16 -0.04 1.41 1.34 2rnmB1 LEU 250 H -0.12 0.17 -0.30 -0.55 8.37 7.57 2rnmB1 LEU 250 HA -0.28 0.02 0.28 -0.75 4.35 3.61 2rnmB1 LEU 250 HB2 -0.04 0.13 -0.06 -0.04 1.64 1.63 2rnmB1 LEU 250 HB3 -0.06 -0.15 0.09 -0.04 1.64 1.48 2rnmB1 LEU 250 HG -0.05 0.13 -0.35 -0.04 1.64 1.33 2rnmB1 LEU 250 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2rnmB1 LEU 250 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2rnmB1 HIS 251 H -0.06 0.14 0.01 -0.55 8.41 7.96 2rnmB1 HIS 251 HA 0.03 0.21 0.84 -0.75 4.63 4.96 2rnmB1 HIS 251 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 2rnmB1 HIS 251 HB3 0.01 0.00 0.03 -0.04 3.20 3.20 2rnmB1 HIS 251 HD2 0.01 -0.00 -0.05 -0.04 6.97 6.88 2rnmB1 HIS 251 HE1 0.00 0.00 -0.12 -0.04 7.75 7.59 2rnmB1 GLY 252 H 0.06 0.27 -0.12 -0.55 8.43 8.09 2rnmB1 GLY 252 HA2 0.04 0.04 0.43 -0.51 4.01 4.01 2rnmB1 GLY 252 HA3 0.04 0.03 0.32 -0.51 4.01 3.90 2rnmB1 GLY 253 H 0.06 0.17 -0.01 -0.55 8.43 8.11 2rnmB1 GLY 253 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 2rnmB1 GLY 253 HA3 0.03 0.10 0.33 -0.51 4.01 3.97 2rnmB1 ILE 254 H 0.02 0.11 0.10 -0.55 8.25 7.93 2rnmB1 ILE 254 HA 0.02 0.02 0.39 -0.75 4.18 3.86 2rnmB1 ILE 254 HB 0.01 0.00 0.11 -0.04 1.89 1.97 2rnmB1 ILE 254 HG12 0.01 -0.02 -0.20 -0.04 1.49 1.24 2rnmB1 ILE 254 HG13 0.01 0.00 0.01 -0.04 1.21 1.19 2rnmB1 ILE 254 HG23 0.01 -0.01 0.03 -0.04 0.93 0.93 2rnmB1 ILE 254 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 2rnmB1 ARG 255 H 0.03 0.20 0.22 -0.55 8.46 8.36 2rnmB1 ARG 255 HA 0.03 0.07 0.73 -0.75 4.34 4.41 2rnmB1 ARG 255 HB2 0.06 0.07 -0.06 -0.04 1.90 1.92 2rnmB1 ARG 255 HB3 0.05 0.10 -0.02 -0.04 1.80 1.90 2rnmB1 ARG 255 HG2 0.03 -0.09 0.12 -0.04 1.67 1.69 2rnmB1 ARG 255 HG3 0.03 0.11 -0.04 -0.04 1.67 1.73 2rnmB1 ARG 255 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2rnmB1 ARG 255 HD3 0.04 0.01 0.00 -0.04 3.22 3.22 2rnmB1 ILE 256 H 0.02 0.09 0.12 -0.55 8.25 7.94 2rnmB1 ILE 256 HA 0.02 0.06 0.39 -0.75 4.18 3.89 2rnmB1 ILE 256 HB 0.01 0.01 0.06 -0.04 1.89 1.93 2rnmB1 ILE 256 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2rnmB1 ILE 256 HG13 0.02 -0.06 0.05 -0.04 1.21 1.19 2rnmB1 ILE 256 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 2rnmB1 ILE 256 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 2rnmB1 SER 257 H 0.02 0.22 0.19 -0.55 8.46 8.35 2rnmB1 SER 257 HA 0.04 0.02 0.58 -0.75 4.49 4.37 2rnmB1 SER 257 HB2 0.08 -0.03 0.06 -0.04 3.95 4.02 2rnmB1 SER 257 HB3 0.10 0.15 -0.04 -0.04 3.93 4.10 2rnmB1 ASP 258 H 0.03 0.09 0.12 -0.55 8.40 8.09 2rnmB1 ASP 258 HA 0.01 0.10 0.37 -0.75 4.63 4.35 2rnmB1 ASP 258 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 2rnmB1 ASP 258 HB3 0.01 -0.01 0.11 -0.04 2.70 2.76 2rnmB1 GLN 259 H 0.00 0.14 0.09 -0.55 8.47 8.16 2rnmB1 GLN 259 HA 0.00 0.13 1.01 -0.75 4.36 4.74 2rnmB1 GLN 259 HB2 -0.00 0.23 0.22 -0.04 2.15 2.56 2rnmB1 GLN 259 HB3 -0.00 0.03 -0.01 -0.04 2.02 1.99 2rnmB1 GLN 259 HG2 -0.00 -0.06 0.14 -0.04 2.40 2.43 2rnmB1 GLN 259 HG3 -0.00 -0.02 0.22 -0.04 2.39 2.54 2rnmB1 GLN 259 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2rnmB1 GLN 259 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2rnmB1 THR 260 H 0.00 0.22 -0.02 -0.55 8.28 7.93 2rnmB1 THR 260 HA -0.01 0.16 0.72 -0.75 4.39 4.51 2rnmB1 THR 260 HB -0.00 -0.03 -0.05 -0.04 4.32 4.19 2rnmB1 THR 260 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 2rnmB1 THR 261 H -0.01 0.24 0.17 -0.55 8.28 8.13 2rnmB1 THR 261 HA -0.02 -0.03 0.99 -0.75 4.39 4.58 2rnmB1 THR 261 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2rnmB1 THR 261 HG23 -0.01 0.08 -0.16 -0.04 1.22 1.09 2rnmB1 ASN 262 H -0.02 0.42 0.24 -0.55 8.53 8.61 2rnmB1 ASN 262 HA -0.03 0.15 0.96 -0.75 4.76 5.09 2rnmB1 ASN 262 HB2 -0.05 -0.04 -0.01 -0.04 2.88 2.75 2rnmB1 ASN 262 HB3 -0.05 0.05 0.05 -0.04 2.79 2.80 2rnmB1 ASN 262 HD21 -0.03 -0.04 -0.25 -0.04 7.03 6.67 2rnmB1 ASN 262 HD22 -0.04 0.09 -0.19 -0.04 7.74 7.56 2rnmB1 SER 263 H -0.02 0.24 0.16 -0.55 8.46 8.29 2rnmB1 SER 263 HA -0.02 0.30 0.95 -0.75 4.49 4.97 2rnmB1 SER 263 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.81 2rnmB1 SER 263 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.81 2rnmB1 VAL 264 H -0.02 0.61 0.29 -0.55 8.24 8.57 2rnmB1 VAL 264 HA -0.01 0.16 0.93 -0.75 4.13 4.44 2rnmB1 VAL 264 HB -0.02 0.01 -0.02 -0.04 2.12 2.04 2rnmB1 VAL 264 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.85 2rnmB1 VAL 264 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 2rnmB1 GLU 265 H -0.01 0.17 0.14 -0.55 8.60 8.35 2rnmB1 GLU 265 HA -0.01 0.08 0.69 -0.75 4.29 4.31 2rnmB1 GLU 265 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2rnmB1 GLU 265 HB3 -0.00 -0.03 0.24 -0.04 1.99 2.15 2rnmB1 GLU 265 HG2 -0.00 0.00 -0.07 -0.04 2.34 2.22 2rnmB1 GLU 265 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 2rnmB1 THR 266 H -0.00 0.12 0.16 -0.55 8.28 8.00 2rnmB1 THR 266 HA -0.00 0.37 1.00 -0.75 4.39 5.01 2rnmB1 THR 266 HB 0.00 0.02 -0.08 -0.04 4.32 4.22 2rnmB1 THR 266 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 2rnmB1 VAL 267 H 0.00 0.45 0.22 -0.55 8.24 8.36 2rnmB1 VAL 267 HA 0.01 0.17 0.98 -0.75 4.13 4.53 2rnmB1 VAL 267 HB 0.01 -0.14 0.17 -0.04 2.12 2.12 2rnmB1 VAL 267 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 2rnmB1 VAL 267 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.61 2rnmB1 VAL 268 H 0.01 0.23 0.11 -0.55 8.24 8.04 2rnmB1 VAL 268 HA 0.01 0.28 1.01 -0.75 4.13 4.68 2rnmB1 VAL 268 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 2rnmB1 VAL 268 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 2rnmB1 VAL 268 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 2rnmB1 GLY 269 H 0.02 0.57 0.27 -0.55 8.43 8.75 2rnmB1 GLY 269 HA2 0.02 0.21 0.95 -0.51 4.01 4.68 2rnmB1 GLY 269 HA3 0.03 -0.03 0.29 -0.51 4.01 3.78 2rnmB1 LYS 270 H 0.02 0.31 0.11 -0.55 8.42 8.30 2rnmB1 LYS 270 HA 0.01 0.07 0.85 -0.75 4.32 4.51 2rnmB1 LYS 270 HB2 0.01 0.01 -0.17 -0.04 1.87 1.68 2rnmB1 LYS 270 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 2rnmB1 LYS 270 HG2 0.01 -0.06 0.00 -0.04 1.46 1.37 2rnmB1 LYS 270 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2rnmB1 LYS 270 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 2rnmB1 LYS 270 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 2rnmB1 LYS 270 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2rnmB1 LYS 270 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2rnmB1 GLY 271 H 0.01 0.08 -0.00 -0.55 8.43 7.97 2rnmB1 GLY 271 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 2rnmB1 GLY 271 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 2rnmB1 GLU 272 H 0.01 -0.05 -0.02 -0.55 8.60 7.99 2rnmB1 GLU 272 HA 0.01 0.23 0.11 -0.75 4.29 3.89 2rnmB1 GLU 272 HB2 0.00 0.12 -0.01 -0.04 2.09 2.16 2rnmB1 GLU 272 HB3 0.00 0.04 0.09 -0.04 1.99 2.09 2rnmB1 GLU 272 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2rnmB1 GLU 272 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.18 2rnmB1 SER 273 H 0.03 -0.06 -0.23 -0.55 8.46 7.65 2rnmB1 SER 273 HA 0.03 0.28 0.79 -0.75 4.49 4.84 2rnmB1 SER 273 HB2 0.03 -0.11 -0.15 -0.04 3.95 3.68 2rnmB1 SER 273 HB3 0.04 -0.05 -0.08 -0.04 3.93 3.79 2rnmB1 ARG 274 H 0.08 0.22 0.18 -0.55 8.46 8.39 2rnmB1 ARG 274 HA 0.14 0.18 1.03 -0.75 4.34 4.94 2rnmB1 ARG 274 HB2 0.13 -0.00 0.15 -0.04 1.90 2.13 2rnmB1 ARG 274 HB3 0.41 0.02 -0.04 -0.04 1.80 2.16 2rnmB1 ARG 274 HG2 0.08 0.01 -0.02 -0.04 1.67 1.71 2rnmB1 ARG 274 HG3 0.03 0.02 -0.22 -0.04 1.67 1.45 2rnmB1 ARG 274 HD2 -0.30 0.01 -0.01 -0.04 3.22 2.88 2rnmB1 ARG 274 HD3 -0.17 0.01 -0.03 -0.04 3.22 2.98 2rnmB1 VAL 275 H 0.16 0.67 0.30 -0.55 8.24 8.82 2rnmB1 VAL 275 HA 0.07 0.15 0.93 -0.75 4.13 4.53 2rnmB1 VAL 275 HB 0.04 -0.05 0.08 -0.04 2.12 2.15 2rnmB1 VAL 275 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.74 2rnmB1 VAL 275 HG23 0.05 0.00 -0.38 -0.04 0.95 0.58 2rnmB1 LEU 276 H -0.14 0.23 0.08 -0.55 8.37 7.99 2rnmB1 LEU 276 HA -0.20 0.17 1.01 -0.75 4.35 4.58 2rnmB1 LEU 276 HB2 -1.19 -0.00 -0.14 -0.04 1.64 0.26 2rnmB1 LEU 276 HB3 -0.99 -0.00 0.11 -0.04 1.64 0.72 2rnmB1 LEU 276 HG -0.49 0.05 -0.27 -0.04 1.64 0.88 2rnmB1 LEU 276 HD13 -0.25 0.01 -0.07 -0.04 0.93 0.58 2rnmB1 LEU 276 HD23 -1.59 -0.00 -0.11 -0.04 0.89 -0.85 2rnmB1 ILE 277 H -0.12 0.83 0.24 -0.55 8.25 8.65 2rnmB1 ILE 277 HA -0.11 0.12 0.94 -0.75 4.18 4.38 2rnmB1 ILE 277 HB -0.06 0.00 0.21 -0.04 1.89 2.01 2rnmB1 ILE 277 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.29 2rnmB1 ILE 277 HG13 -0.06 0.03 -0.29 -0.04 1.21 0.84 2rnmB1 ILE 277 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2rnmB1 ILE 277 HD13 -0.04 -0.00 -0.25 -0.04 0.88 0.55 2rnmB1 GLY 278 H -0.12 0.27 0.14 -0.55 8.43 8.18 2rnmB1 GLY 278 HA2 -0.06 -0.06 0.21 -0.51 4.01 3.59 2rnmB1 GLY 278 HA3 -0.08 0.43 0.59 -0.51 4.01 4.44 2rnmB1 ASN 279 H -0.04 0.11 0.09 -0.55 8.53 8.14 2rnmB1 ASN 279 HA -0.04 0.22 0.92 -0.75 4.76 5.10 2rnmB1 ASN 279 HB2 0.08 0.10 -0.04 -0.04 2.88 2.98 2rnmB1 ASN 279 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2rnmB1 ASN 279 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 2rnmB1 ASN 279 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2rnmB1 GLU 280 H 0.02 0.16 0.18 -0.55 8.60 8.41 2rnmB1 GLU 280 HA 0.07 0.35 1.08 -0.75 4.29 5.04 2rnmB1 GLU 280 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2rnmB1 GLU 280 HB3 0.08 -0.05 0.11 -0.04 1.99 2.09 2rnmB1 GLU 280 HG2 0.10 0.17 0.10 -0.04 2.34 2.67 2rnmB1 GLU 280 HG3 0.16 -0.15 0.03 -0.04 2.34 2.33 2rnmB1 TYR 281 H 0.18 0.65 0.37 -0.55 8.29 8.94 2rnmB1 TYR 281 HA 0.03 0.14 1.00 -0.75 4.56 4.98 2rnmB1 TYR 281 HB2 0.02 0.00 -0.01 -0.04 3.06 3.03 2rnmB1 TYR 281 HB3 0.01 -0.00 0.01 -0.04 2.98 2.97 2rnmB1 TYR 281 HD2 0.01 0.00 -0.17 -0.04 7.15 6.95 2rnmB1 TYR 281 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2rnmB1 GLY 282 H -0.13 0.14 0.09 -0.55 8.43 7.98 2rnmB1 GLY 282 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2rnmB1 GLY 282 HA3 0.03 0.04 0.82 -0.51 4.01 4.39 2rnmB1 GLY 283 H -0.02 0.14 -0.12 -0.55 8.43 7.89 2rnmB1 GLY 283 HA2 -0.04 0.11 0.31 -0.51 4.01 3.88 2rnmB1 GLY 283 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 2rnmB1 LYS 284 H -0.08 0.11 0.11 -0.55 8.42 8.01 2rnmB1 LYS 284 HA -0.08 0.02 0.32 -0.75 4.32 3.82 2rnmB1 LYS 284 HB2 -0.03 -0.16 -0.28 -0.04 1.87 1.36 2rnmB1 LYS 284 HB3 -0.03 0.21 0.19 -0.04 1.79 2.12 2rnmB1 LYS 284 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 2rnmB1 LYS 284 HG3 -0.05 0.04 0.12 -0.04 1.46 1.52 2rnmB1 LYS 284 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.61 2rnmB1 LYS 284 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.58 2rnmB1 LYS 284 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2rnmB1 LYS 284 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2rnmB1 GLY 285 H -0.23 -0.07 -0.23 -0.55 8.43 7.35 2rnmB1 GLY 285 HA2 -0.45 -0.02 0.31 -0.51 4.01 3.34 2rnmB1 GLY 285 HA3 -0.19 0.09 0.40 -0.51 4.01 3.80 2rnmB1 PHE 286 H -0.51 0.11 0.05 -0.55 8.34 7.43 2rnmB1 PHE 286 HA 0.07 0.14 0.49 -0.75 4.62 4.56 2rnmB1 PHE 286 HB2 0.08 0.02 0.11 -0.04 3.15 3.31 2rnmB1 PHE 286 HB3 0.08 0.05 0.01 -0.04 3.06 3.15 2rnmB1 PHE 286 HD2 0.02 0.07 -0.03 -0.04 7.28 7.29 2rnmB1 PHE 286 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 2rnmB1 PHE 286 HZ -0.01 0.01 -0.02 -0.04 7.32 7.27 2rnmB1 TRP 287 H 0.30 0.23 0.15 -0.55 7.97 8.11 2rnmB1 TRP 287 HA 0.04 0.01 0.26 -0.75 4.62 4.17 2rnmB1 TRP 287 HB2 0.06 -0.08 -0.15 -0.04 3.23 3.03 2rnmB1 TRP 287 HB3 0.06 0.16 -0.07 -0.04 3.23 3.34 2rnmB1 TRP 287 HD1 0.03 -0.01 -0.02 -0.04 7.22 7.18 2rnmB1 TRP 287 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.09 2rnmB1 TRP 287 HE3 0.03 0.01 -0.04 -0.04 7.59 7.55 2rnmB1 TRP 287 HZ2 0.02 -0.01 -0.15 -0.04 7.44 7.26 2rnmB1 TRP 287 HZ3 0.02 0.00 -0.03 -0.04 7.13 7.08 2rnmB1 TRP 287 HH2 0.02 -0.04 -0.22 -0.04 7.19 6.91 2rnmB1 ASP 288 H 0.07 0.17 -0.77 -0.55 8.40 7.32 2rnmB1 ASP 288 HA -0.10 -0.02 0.25 -0.75 4.63 4.01 2rnmB1 ASP 288 HB2 -0.14 -0.05 -0.49 -0.04 2.71 1.99 2rnmB1 ASP 288 HB3 -0.24 0.02 0.16 -0.04 2.70 2.60 2rnmB1 ASN 289 H -0.13 -0.05 -0.03 -0.55 8.53 7.78 2rnmB1 ASN 289 HA -0.03 0.25 0.77 -0.75 4.76 4.99 2rnmB1 ASN 289 HB2 -0.04 -0.15 0.05 -0.04 2.88 2.70 2rnmB1 ASN 289 HB3 -0.03 0.13 0.08 -0.04 2.79 2.93 2rnmB1 ASN 289 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 2rnmB1 ASN 289 HD22 0.06 -0.00 0.01 -0.04 7.74 7.77 2rnmB1 HIS 290 H 0.11 0.13 0.10 -0.55 8.41 8.21 2rnmB1 HIS 290 HA -0.07 0.23 0.87 -0.75 4.63 4.91 2rnmB1 HIS 290 HB2 -0.01 0.02 -0.01 -0.04 3.26 3.21 2rnmB1 HIS 290 HB3 0.02 -0.16 0.15 -0.04 3.20 3.16 2rnmB1 HIS 290 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2rnmB1 HIS 290 HE1 -0.15 0.09 -0.05 -0.04 7.75 7.60 2rnmB1 HIS 291 H 0.20 0.08 0.13 -0.55 8.41 8.28 2rnmB1 HIS 291 HA 0.01 0.14 0.64 -0.75 4.63 4.67 2rnmB1 HIS 291 HB2 -0.01 -0.08 0.20 -0.04 3.26 3.33 2rnmB1 HIS 291 HB3 -0.07 0.17 0.04 -0.04 3.20 3.30 2rnmB1 HIS 291 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.89 2rnmB1 HIS 291 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2rnmB1 HIS 292 H 0.15 -0.04 0.10 -0.55 8.41 8.07 2rnmB1 HIS 292 HA -0.04 0.00 0.32 -0.75 4.63 4.15 2rnmB1 HIS 292 HB2 -0.01 -0.07 -0.45 -0.04 3.26 2.70 2rnmB1 HIS 292 HB3 -0.05 0.18 0.07 -0.04 3.20 3.36 2rnmB1 HIS 292 HD2 -0.06 -0.03 0.02 -0.04 6.97 6.86 2rnmB1 HIS 292 HE1 -0.01 0.01 0.04 -0.04 7.75 7.74 2rnmB1 HIS 293 H -0.23 0.14 0.19 -0.55 8.41 7.95 2rnmB1 HIS 293 HA 0.01 0.21 0.94 -0.75 4.63 5.03 2rnmB1 HIS 293 HB2 -0.22 -0.06 0.05 -0.04 3.26 2.99 2rnmB1 HIS 293 HB3 -0.12 0.09 -0.03 -0.04 3.20 3.10 2rnmB1 HIS 293 HD2 -0.03 0.00 0.08 -0.04 6.97 6.98 2rnmB1 HIS 293 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.58 2rnmB1 HIS 294 H 0.26 0.18 0.17 -0.55 8.41 8.47 2rnmB1 HIS 294 HA 0.14 0.18 0.93 -0.75 4.63 5.13 2rnmB1 HIS 294 HB2 0.11 0.02 0.03 -0.04 3.26 3.39 2rnmB1 HIS 294 HB3 0.12 0.03 -0.05 -0.04 3.20 3.26 2rnmB1 HIS 294 HD2 0.10 -0.19 0.12 -0.04 6.97 6.95 2rnmB1 HIS 294 HE1 0.06 0.00 -0.01 -0.04 7.75 7.76 2rnmB1 HIS 295 H 0.42 0.12 0.07 -0.55 8.41 8.47 2rnmB1 HIS 295 HA 0.08 0.11 0.24 -0.75 4.63 4.31 2rnmB1 HIS 295 HB2 0.07 -0.01 -0.51 -0.04 3.26 2.78 2rnmB1 HIS 295 HB3 0.05 -0.00 0.01 -0.04 3.20 3.22 2rnmB1 HIS 295 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2rnmB1 HIS 295 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71