============================================================================= 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 -36.743 11.880 4.254 -99.200 -91.000 TYR 65 0.840 -23.706 14.532 1.640 -99.200 -91.000 PHE 70 1.000 -27.180 27.209 0.516 -99.200 -91.000 TRP 71 1.040 -17.653 26.869 3.866 -99.200 -91.000 TRP6 71 1.020 -16.281 27.834 2.206 -99.200 -91.000 HIS 74 0.900 -25.679 34.849 8.618 -99.200 -91.000 HIS 75 0.900 -30.629 34.163 4.450 -99.200 -91.000 HIS 76 0.900 -32.873 39.160 5.261 -99.200 -91.000 HIS 77 0.900 -27.631 40.193 7.510 -99.200 -91.000 HIS 78 0.900 -25.882 47.027 2.657 -99.200 -91.000 HIS 79 0.900 -32.847 42.686 0.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnmA20 MET 217 HA -0.00 -0.07 0.17 -0.75 4.52 3.86 2rnmA20 MET 217 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 2rnmA20 MET 217 HB3 -0.00 0.10 0.08 -0.04 2.03 2.17 2rnmA20 MET 217 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 2rnmA20 MET 217 HG3 -0.00 -0.04 0.07 -0.04 2.56 2.56 2rnmA20 MET 217 HE3 -0.00 0.00 0.01 -0.04 2.10 2.08 2rnmA20 LYS 218 H -0.00 0.05 0.11 -0.55 8.42 8.03 2rnmA20 LYS 218 HA -0.00 0.22 0.88 -0.75 4.32 4.66 2rnmA20 LYS 218 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.85 2rnmA20 LYS 218 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2rnmA20 LYS 218 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.47 2rnmA20 LYS 218 HG3 -0.00 -0.03 0.16 -0.04 1.46 1.54 2rnmA20 LYS 218 HD2 -0.00 0.09 -0.14 -0.04 1.69 1.60 2rnmA20 LYS 218 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2rnmA20 LYS 218 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2rnmA20 LYS 218 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 2rnmA20 ILE 219 H -0.00 0.20 0.20 -0.55 8.25 8.09 2rnmA20 ILE 219 HA -0.00 0.14 0.67 -0.75 4.18 4.24 2rnmA20 ILE 219 HB 0.00 -0.04 0.17 -0.04 1.89 1.98 2rnmA20 ILE 219 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.37 2rnmA20 ILE 219 HG13 0.00 -0.04 -0.11 -0.04 1.21 1.02 2rnmA20 ILE 219 HG23 -0.00 0.05 -0.15 -0.04 0.93 0.79 2rnmA20 ILE 219 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 2rnmA20 ASP 220 H 0.00 0.18 0.15 -0.55 8.40 8.18 2rnmA20 ASP 220 HA 0.00 0.18 0.84 -0.75 4.63 4.90 2rnmA20 ASP 220 HB2 0.00 -0.07 0.18 -0.04 2.71 2.78 2rnmA20 ASP 220 HB3 0.00 -0.00 -0.12 -0.04 2.70 2.54 2rnmA20 ALA 221 H 0.00 0.10 0.15 -0.55 8.40 8.11 2rnmA20 ALA 221 HA 0.00 0.22 0.85 -0.75 4.34 4.65 2rnmA20 ALA 221 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2rnmA20 ILE 222 H 0.00 0.22 0.13 -0.55 8.25 8.05 2rnmA20 ILE 222 HA 0.00 0.12 0.86 -0.75 4.18 4.41 2rnmA20 ILE 222 HB 0.00 0.01 -0.01 -0.04 1.89 1.86 2rnmA20 ILE 222 HG12 0.00 -0.09 -0.49 -0.04 1.49 0.87 2rnmA20 ILE 222 HG13 0.00 0.01 -0.10 -0.04 1.21 1.08 2rnmA20 ILE 222 HG23 0.01 0.08 0.01 -0.04 0.93 0.98 2rnmA20 ILE 222 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 2rnmA20 VAL 223 H 0.01 0.11 0.11 -0.55 8.24 7.93 2rnmA20 VAL 223 HA 0.01 0.04 0.53 -0.75 4.13 3.97 2rnmA20 VAL 223 HB 0.03 0.12 0.20 -0.04 2.12 2.43 2rnmA20 VAL 223 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2rnmA20 VAL 223 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 2rnmA20 GLY 224 H 0.01 0.04 -0.03 -0.55 8.43 7.90 2rnmA20 GLY 224 HA2 0.00 0.20 0.46 -0.51 4.01 4.16 2rnmA20 GLY 224 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 2rnmA20 ARG 225 H -0.01 0.11 0.11 -0.55 8.46 8.11 2rnmA20 ARG 225 HA -0.01 0.19 0.74 -0.75 4.34 4.51 2rnmA20 ARG 225 HB2 -0.00 0.05 -0.29 -0.04 1.90 1.62 2rnmA20 ARG 225 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.77 2rnmA20 ARG 225 HG2 -0.01 -0.01 -0.18 -0.04 1.67 1.43 2rnmA20 ARG 225 HG3 -0.00 0.08 -0.01 -0.04 1.67 1.69 2rnmA20 ARG 225 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2rnmA20 ARG 225 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 2rnmA20 ASN 226 H -0.02 0.18 0.02 -0.55 8.53 8.16 2rnmA20 ASN 226 HA -0.03 0.32 0.74 -0.75 4.76 5.04 2rnmA20 ASN 226 HB2 -0.02 0.01 0.12 -0.04 2.88 2.95 2rnmA20 ASN 226 HB3 -0.04 0.05 -0.05 -0.04 2.79 2.71 2rnmA20 ASN 226 HD21 -0.05 0.06 0.15 -0.04 7.03 7.15 2rnmA20 ASN 226 HD22 -0.06 -0.17 0.04 -0.04 7.74 7.50 2rnmA20 SER 227 H -0.02 0.60 0.45 -0.55 8.46 8.94 2rnmA20 SER 227 HA -0.01 0.20 0.92 -0.75 4.49 4.85 2rnmA20 SER 227 HB2 -0.01 0.07 -0.10 -0.04 3.95 3.87 2rnmA20 SER 227 HB3 -0.01 -0.06 -0.09 -0.04 3.93 3.73 2rnmA20 ALA 228 H -0.01 0.26 0.09 -0.55 8.40 8.19 2rnmA20 ALA 228 HA -0.01 0.21 0.88 -0.75 4.34 4.67 2rnmA20 ALA 228 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 2rnmA20 LYS 229 H -0.01 0.77 0.35 -0.55 8.42 8.98 2rnmA20 LYS 229 HA -0.00 0.05 0.61 -0.75 4.32 4.22 2rnmA20 LYS 229 HB2 -0.00 -0.04 0.25 -0.04 1.87 2.04 2rnmA20 LYS 229 HB3 -0.00 0.24 0.23 -0.04 1.79 2.22 2rnmA20 LYS 229 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 2rnmA20 LYS 229 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 2rnmA20 LYS 229 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2rnmA20 LYS 229 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2rnmA20 LYS 229 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2rnmA20 LYS 229 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2rnmA20 ASP 230 H -0.00 0.34 0.12 -0.55 8.40 8.31 2rnmA20 ASP 230 HA -0.00 0.07 0.49 -0.75 4.63 4.44 2rnmA20 ASP 230 HB2 0.00 0.11 -0.22 -0.04 2.71 2.57 2rnmA20 ASP 230 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 2rnmA20 ILE 231 H 0.00 0.28 0.11 -0.55 8.25 8.09 2rnmA20 ILE 231 HA 0.00 0.01 0.93 -0.75 4.18 4.37 2rnmA20 ILE 231 HB 0.01 -0.00 -0.09 -0.04 1.89 1.76 2rnmA20 ILE 231 HG12 0.00 -0.00 0.02 -0.04 1.49 1.47 2rnmA20 ILE 231 HG13 0.01 0.01 -0.23 -0.04 1.21 0.96 2rnmA20 ILE 231 HG23 -0.00 0.05 -0.38 -0.04 0.93 0.57 2rnmA20 ILE 231 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2rnmA20 ARG 232 H 0.01 0.72 0.27 -0.55 8.46 8.91 2rnmA20 ARG 232 HA 0.01 0.17 0.95 -0.75 4.34 4.71 2rnmA20 ARG 232 HB2 0.01 0.01 -0.08 -0.04 1.90 1.80 2rnmA20 ARG 232 HB3 0.01 0.05 0.14 -0.04 1.80 1.95 2rnmA20 ARG 232 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2rnmA20 ARG 232 HG3 0.00 0.01 -0.00 -0.04 1.67 1.65 2rnmA20 ARG 232 HD2 0.01 -0.08 -0.19 -0.04 3.22 2.91 2rnmA20 ARG 232 HD3 0.01 0.00 -0.15 -0.04 3.22 3.03 2rnmA20 THR 233 H 0.01 0.28 0.17 -0.55 8.28 8.19 2rnmA20 THR 233 HA 0.01 0.09 0.94 -0.75 4.39 4.68 2rnmA20 THR 233 HB 0.02 -0.01 -0.08 -0.04 4.32 4.21 2rnmA20 THR 233 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 2rnmA20 GLU 234 H 0.01 0.30 0.16 -0.55 8.60 8.53 2rnmA20 GLU 234 HA 0.01 0.24 0.86 -0.75 4.29 4.64 2rnmA20 GLU 234 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 2rnmA20 GLU 234 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 2rnmA20 GLU 234 HG2 0.01 0.03 0.15 -0.04 2.34 2.48 2rnmA20 GLU 234 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.16 2rnmA20 GLU 235 H 0.00 0.23 0.11 -0.55 8.60 8.41 2rnmA20 GLU 235 HA 0.00 0.10 0.44 -0.75 4.29 4.08 2rnmA20 GLU 235 HB2 0.00 -0.10 -0.39 -0.04 2.09 1.56 2rnmA20 GLU 235 HB3 0.00 -0.16 0.28 -0.04 1.99 2.07 2rnmA20 GLU 235 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 2rnmA20 GLU 235 HG3 0.00 0.07 0.10 -0.04 2.34 2.47 2rnmA20 ARG 236 H 0.01 0.43 0.12 -0.55 8.46 8.47 2rnmA20 ARG 236 HA 0.01 0.10 0.27 -0.75 4.34 3.97 2rnmA20 ARG 236 HB2 0.00 0.03 0.16 -0.04 1.90 2.04 2rnmA20 ARG 236 HB3 0.00 0.20 0.23 -0.04 1.80 2.19 2rnmA20 ARG 236 HG2 0.00 -0.25 -0.10 -0.04 1.67 1.28 2rnmA20 ARG 236 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 2rnmA20 ARG 236 HD2 -0.00 0.16 -0.11 -0.04 3.22 3.23 2rnmA20 ARG 236 HD3 -0.00 -0.21 -0.33 -0.04 3.22 2.63 2rnmA20 ALA 237 H 0.01 0.12 -0.01 -0.55 8.40 7.97 2rnmA20 ALA 237 HA 0.02 0.29 0.93 -0.75 4.34 4.84 2rnmA20 ALA 237 HB3 0.02 -0.04 0.03 -0.04 1.41 1.39 2rnmA20 ARG 238 H 0.05 0.58 0.31 -0.55 8.46 8.84 2rnmA20 ARG 238 HA 0.04 0.16 0.89 -0.75 4.34 4.67 2rnmA20 ARG 238 HB2 0.06 0.02 -0.06 -0.04 1.90 1.88 2rnmA20 ARG 238 HB3 0.04 0.05 -0.12 -0.04 1.80 1.73 2rnmA20 ARG 238 HG2 0.10 -0.09 0.17 -0.04 1.67 1.81 2rnmA20 ARG 238 HG3 0.08 0.02 -0.06 -0.04 1.67 1.67 2rnmA20 ARG 238 HD2 0.03 -0.03 -0.20 -0.04 3.22 2.99 2rnmA20 ARG 238 HD3 0.04 0.06 -0.02 -0.04 3.22 3.26 2rnmA20 VAL 239 H 0.04 0.22 0.09 -0.55 8.24 8.03 2rnmA20 VAL 239 HA 0.05 0.33 1.05 -0.75 4.13 4.80 2rnmA20 VAL 239 HB 0.02 -0.03 -0.19 -0.04 2.12 1.88 2rnmA20 VAL 239 HG13 0.01 -0.00 0.00 -0.04 0.97 0.95 2rnmA20 VAL 239 HG23 -0.00 0.00 -0.26 -0.04 0.95 0.65 2rnmA20 GLN 240 H 0.01 0.79 0.30 -0.55 8.47 9.03 2rnmA20 GLN 240 HA 0.00 0.16 0.95 -0.75 4.36 4.73 2rnmA20 GLN 240 HB2 0.06 -0.01 -0.04 -0.04 2.15 2.11 2rnmA20 GLN 240 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.99 2rnmA20 GLN 240 HG2 0.03 0.00 -0.05 -0.04 2.40 2.34 2rnmA20 GLN 240 HG3 0.02 -0.01 -0.11 -0.04 2.39 2.25 2rnmA20 GLN 240 HE21 -0.06 -0.03 -0.29 -0.04 6.97 6.55 2rnmA20 GLN 240 HE22 -0.04 0.03 -0.59 -0.04 7.69 7.05 2rnmA20 LEU 241 H -0.02 0.23 0.10 -0.55 8.37 8.13 2rnmA20 LEU 241 HA -0.06 0.29 1.07 -0.75 4.35 4.89 2rnmA20 LEU 241 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 2rnmA20 LEU 241 HB3 -0.03 0.03 -0.00 -0.04 1.64 1.60 2rnmA20 LEU 241 HG -0.03 -0.07 -0.39 -0.04 1.64 1.11 2rnmA20 LEU 241 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 2rnmA20 LEU 241 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.68 2rnmA20 GLY 242 H -0.07 0.69 0.31 -0.55 8.43 8.81 2rnmA20 GLY 242 HA2 -0.03 -0.05 0.39 -0.51 4.01 3.81 2rnmA20 GLY 242 HA3 -0.03 0.21 0.76 -0.51 4.01 4.44 2rnmA20 ASN 243 H -0.01 0.13 0.18 -0.55 8.53 8.29 2rnmA20 ASN 243 HA -0.08 0.19 0.84 -0.75 4.76 4.96 2rnmA20 ASN 243 HB2 -0.02 0.06 0.05 -0.04 2.88 2.93 2rnmA20 ASN 243 HB3 0.00 -0.08 0.14 -0.04 2.79 2.80 2rnmA20 ASN 243 HD21 0.02 -0.07 0.16 -0.04 7.03 7.10 2rnmA20 ASN 243 HD22 0.04 0.03 0.05 -0.04 7.74 7.82 2rnmA20 VAL 244 H -0.07 0.55 0.40 -0.55 8.24 8.57 2rnmA20 VAL 244 HA 0.02 0.15 0.90 -0.75 4.13 4.44 2rnmA20 VAL 244 HB 0.02 0.00 -0.02 -0.04 2.12 2.08 2rnmA20 VAL 244 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 2rnmA20 VAL 244 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 2rnmA20 VAL 245 H 0.05 0.21 0.13 -0.55 8.24 8.09 2rnmA20 VAL 245 HA 0.12 0.23 1.10 -0.75 4.13 4.83 2rnmA20 VAL 245 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 2rnmA20 VAL 245 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 2rnmA20 VAL 245 HG23 0.14 0.02 -0.21 -0.04 0.95 0.86 2rnmA20 THR 246 H 0.06 0.64 0.28 -0.55 8.28 8.71 2rnmA20 THR 246 HA 0.03 0.16 0.74 -0.75 4.39 4.57 2rnmA20 THR 246 HB 0.04 0.12 -0.01 -0.04 4.32 4.42 2rnmA20 THR 246 HG23 0.02 0.02 -0.13 -0.04 1.22 1.10 2rnmA20 ALA 247 H 0.02 0.16 0.14 -0.55 8.40 8.17 2rnmA20 ALA 247 HA 0.01 0.16 0.33 -0.75 4.34 4.09 2rnmA20 ALA 247 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2rnmA20 ALA 248 H 0.01 0.02 -0.35 -0.55 8.40 7.53 2rnmA20 ALA 248 HA 0.01 0.10 0.30 -0.75 4.34 3.99 2rnmA20 ALA 248 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.34 2rnmA20 ALA 249 H 0.02 0.27 -0.42 -0.55 8.40 7.73 2rnmA20 ALA 249 HA 0.03 -0.13 0.42 -0.75 4.34 3.90 2rnmA20 ALA 249 HB3 0.05 0.03 -0.10 -0.04 1.41 1.34 2rnmA20 LEU 250 H 0.02 0.22 0.40 -0.55 8.37 8.46 2rnmA20 LEU 250 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2rnmA20 LEU 250 HB2 0.01 0.21 -0.61 -0.04 1.64 1.22 2rnmA20 LEU 250 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 2rnmA20 LEU 250 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 2rnmA20 LEU 250 HD13 -0.00 0.06 0.04 -0.04 0.93 0.99 2rnmA20 LEU 250 HD23 -0.00 -0.04 -0.05 -0.04 0.89 0.76 2rnmA20 HIS 251 H 0.05 0.14 0.04 -0.55 8.41 8.10 2rnmA20 HIS 251 HA -0.01 0.12 0.57 -0.75 4.63 4.55 2rnmA20 HIS 251 HB2 -0.01 0.16 -0.05 -0.04 3.26 3.32 2rnmA20 HIS 251 HB3 -0.02 -0.05 0.02 -0.04 3.20 3.11 2rnmA20 HIS 251 HD2 -0.01 0.03 0.06 -0.04 6.97 7.01 2rnmA20 HIS 251 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2rnmA20 GLY 252 H -0.03 0.21 0.08 -0.55 8.43 8.15 2rnmA20 GLY 252 HA2 -0.10 0.04 0.39 -0.51 4.01 3.83 2rnmA20 GLY 252 HA3 -0.26 0.15 0.68 -0.51 4.01 4.08 2rnmA20 GLY 253 H -0.34 0.05 0.01 -0.55 8.43 7.59 2rnmA20 GLY 253 HA2 -0.05 0.18 0.65 -0.51 4.01 4.28 2rnmA20 GLY 253 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 2rnmA20 ILE 254 H 0.03 0.05 0.13 -0.55 8.25 7.91 2rnmA20 ILE 254 HA 0.01 0.09 0.40 -0.75 4.18 3.92 2rnmA20 ILE 254 HB 0.01 0.07 0.09 -0.04 1.89 2.01 2rnmA20 ILE 254 HG12 0.03 -0.06 0.07 -0.04 1.49 1.49 2rnmA20 ILE 254 HG13 0.03 -0.00 -0.25 -0.04 1.21 0.95 2rnmA20 ILE 254 HG23 0.01 0.00 0.07 -0.04 0.93 0.96 2rnmA20 ILE 254 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2rnmA20 ARG 255 H -0.00 0.14 0.18 -0.55 8.46 8.22 2rnmA20 ARG 255 HA -0.01 0.15 0.90 -0.75 4.34 4.62 2rnmA20 ARG 255 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 2rnmA20 ARG 255 HB3 -0.04 -0.00 0.04 -0.04 1.80 1.75 2rnmA20 ARG 255 HG2 -0.10 0.09 0.04 -0.04 1.67 1.66 2rnmA20 ARG 255 HG3 -0.06 -0.01 0.00 -0.04 1.67 1.56 2rnmA20 ARG 255 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.03 2rnmA20 ARG 255 HD3 -0.15 0.02 -0.05 -0.04 3.22 3.00 2rnmA20 ILE 256 H -0.04 0.18 0.15 -0.55 8.25 7.99 2rnmA20 ILE 256 HA -0.02 0.22 0.85 -0.75 4.18 4.47 2rnmA20 ILE 256 HB -0.01 -0.05 0.12 -0.04 1.89 1.92 2rnmA20 ILE 256 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 2rnmA20 ILE 256 HG13 -0.02 0.00 -0.18 -0.04 1.21 0.97 2rnmA20 ILE 256 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.60 2rnmA20 ILE 256 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2rnmA20 SER 257 H -0.00 0.28 0.20 -0.55 8.46 8.39 2rnmA20 SER 257 HA 0.06 0.02 0.41 -0.75 4.49 4.23 2rnmA20 SER 257 HB2 0.11 -0.01 0.11 -0.04 3.95 4.12 2rnmA20 SER 257 HB3 -0.09 0.21 0.10 -0.04 3.93 4.11 2rnmA20 ASP 258 H 0.12 0.11 0.15 -0.55 8.40 8.22 2rnmA20 ASP 258 HA 0.03 0.23 0.78 -0.75 4.63 4.91 2rnmA20 ASP 258 HB2 0.05 0.01 0.11 -0.04 2.71 2.83 2rnmA20 ASP 258 HB3 0.02 -0.11 0.17 -0.04 2.70 2.74 2rnmA20 GLN 259 H 0.02 0.17 0.08 -0.55 8.47 8.19 2rnmA20 GLN 259 HA 0.02 0.16 0.91 -0.75 4.36 4.70 2rnmA20 GLN 259 HB2 0.01 0.04 -0.05 -0.04 2.15 2.11 2rnmA20 GLN 259 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 2rnmA20 GLN 259 HG2 0.01 -0.00 0.07 -0.04 2.40 2.43 2rnmA20 GLN 259 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 2rnmA20 GLN 259 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 2rnmA20 GLN 259 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2rnmA20 THR 260 H 0.01 0.10 -0.21 -0.55 8.28 7.64 2rnmA20 THR 260 HA -0.00 0.12 0.55 -0.75 4.39 4.30 2rnmA20 THR 260 HB -0.03 0.00 -0.04 -0.04 4.32 4.21 2rnmA20 THR 260 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.18 2rnmA20 THR 261 H -0.01 0.22 0.16 -0.55 8.28 8.10 2rnmA20 THR 261 HA -0.02 -0.07 0.97 -0.75 4.39 4.52 2rnmA20 THR 261 HB -0.01 0.10 0.00 -0.04 4.32 4.37 2rnmA20 THR 261 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 2rnmA20 ASN 262 H -0.03 0.09 -0.01 -0.55 8.53 8.03 2rnmA20 ASN 262 HA -0.03 0.13 0.78 -0.75 4.76 4.89 2rnmA20 ASN 262 HB2 -0.05 0.02 -0.01 -0.04 2.88 2.80 2rnmA20 ASN 262 HB3 -0.05 0.04 0.02 -0.04 2.79 2.76 2rnmA20 ASN 262 HD21 -0.06 0.01 -0.16 -0.04 7.03 6.78 2rnmA20 ASN 262 HD22 -0.06 -0.06 -0.14 -0.04 7.74 7.44 2rnmA20 SER 263 H -0.02 0.22 0.19 -0.55 8.46 8.30 2rnmA20 SER 263 HA -0.02 0.32 0.96 -0.75 4.49 5.00 2rnmA20 SER 263 HB2 -0.01 0.07 -0.20 -0.04 3.95 3.76 2rnmA20 SER 263 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 2rnmA20 VAL 264 H -0.02 0.62 0.28 -0.55 8.24 8.58 2rnmA20 VAL 264 HA -0.01 0.15 0.92 -0.75 4.13 4.44 2rnmA20 VAL 264 HB -0.02 0.01 -0.03 -0.04 2.12 2.04 2rnmA20 VAL 264 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 2rnmA20 VAL 264 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 2rnmA20 GLU 265 H -0.00 0.16 0.15 -0.55 8.60 8.36 2rnmA20 GLU 265 HA -0.00 0.08 0.75 -0.75 4.29 4.36 2rnmA20 GLU 265 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 2rnmA20 GLU 265 HB3 -0.00 -0.03 0.23 -0.04 1.99 2.15 2rnmA20 GLU 265 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 2rnmA20 GLU 265 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.20 2rnmA20 THR 266 H -0.00 0.11 0.17 -0.55 8.28 8.00 2rnmA20 THR 266 HA 0.00 0.41 1.02 -0.75 4.39 5.06 2rnmA20 THR 266 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2rnmA20 THR 266 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2rnmA20 VAL 267 H 0.00 0.42 0.25 -0.55 8.24 8.36 2rnmA20 VAL 267 HA 0.01 0.18 0.98 -0.75 4.13 4.54 2rnmA20 VAL 267 HB 0.01 -0.16 0.15 -0.04 2.12 2.08 2rnmA20 VAL 267 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 2rnmA20 VAL 267 HG23 0.00 0.03 -0.24 -0.04 0.95 0.70 2rnmA20 VAL 268 H 0.01 0.22 0.11 -0.55 8.24 8.04 2rnmA20 VAL 268 HA 0.01 0.25 1.00 -0.75 4.13 4.64 2rnmA20 VAL 268 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 2rnmA20 VAL 268 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2rnmA20 VAL 268 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 2rnmA20 GLY 269 H 0.01 0.52 0.25 -0.55 8.43 8.67 2rnmA20 GLY 269 HA2 0.02 0.20 0.93 -0.51 4.01 4.65 2rnmA20 GLY 269 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 2rnmA20 LYS 270 H 0.01 0.31 0.09 -0.55 8.42 8.28 2rnmA20 LYS 270 HA 0.01 0.06 0.84 -0.75 4.32 4.47 2rnmA20 LYS 270 HB2 0.01 0.00 -0.15 -0.04 1.87 1.69 2rnmA20 LYS 270 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 2rnmA20 LYS 270 HG2 0.00 -0.08 0.03 -0.04 1.46 1.37 2rnmA20 LYS 270 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 2rnmA20 LYS 270 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 2rnmA20 LYS 270 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 2rnmA20 LYS 270 HE2 0.00 0.02 -0.08 -0.04 2.99 2.90 2rnmA20 LYS 270 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2rnmA20 GLY 271 H 0.00 0.08 -0.02 -0.55 8.43 7.94 2rnmA20 GLY 271 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 2rnmA20 GLY 271 HA3 -0.00 0.10 0.32 -0.51 4.01 3.91 2rnmA20 GLU 272 H 0.00 -0.06 -0.03 -0.55 8.60 7.97 2rnmA20 GLU 272 HA 0.00 0.23 0.15 -0.75 4.29 3.92 2rnmA20 GLU 272 HB2 -0.01 0.14 0.04 -0.04 2.09 2.22 2rnmA20 GLU 272 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2rnmA20 GLU 272 HG2 -0.01 0.06 0.00 -0.04 2.34 2.36 2rnmA20 GLU 272 HG3 -0.00 -0.17 -0.08 -0.04 2.34 2.05 2rnmA20 SER 273 H 0.02 -0.05 -0.17 -0.55 8.46 7.72 2rnmA20 SER 273 HA 0.02 0.30 0.84 -0.75 4.49 4.90 2rnmA20 SER 273 HB2 0.02 -0.15 -0.11 -0.04 3.95 3.67 2rnmA20 SER 273 HB3 0.03 -0.04 -0.08 -0.04 3.93 3.81 2rnmA20 ARG 274 H 0.06 0.22 0.18 -0.55 8.46 8.37 2rnmA20 ARG 274 HA 0.12 0.19 1.03 -0.75 4.34 4.93 2rnmA20 ARG 274 HB2 0.01 0.04 0.04 -0.04 1.90 1.95 2rnmA20 ARG 274 HB3 0.19 -0.02 0.03 -0.04 1.80 1.96 2rnmA20 ARG 274 HG2 0.35 0.01 -0.03 -0.04 1.67 1.95 2rnmA20 ARG 274 HG3 0.06 0.02 -0.03 -0.04 1.67 1.68 2rnmA20 ARG 274 HD2 -0.55 -0.01 -0.05 -0.04 3.22 2.57 2rnmA20 ARG 274 HD3 -0.32 -0.01 -0.08 -0.04 3.22 2.76 2rnmA20 VAL 275 H 0.17 0.63 0.29 -0.55 8.24 8.78 2rnmA20 VAL 275 HA 0.12 0.15 0.91 -0.75 4.13 4.56 2rnmA20 VAL 275 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 2rnmA20 VAL 275 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 2rnmA20 VAL 275 HG23 0.05 -0.01 -0.36 -0.04 0.95 0.59 2rnmA20 LEU 276 H -0.09 0.22 0.07 -0.55 8.37 8.03 2rnmA20 LEU 276 HA -0.20 0.25 1.03 -0.75 4.35 4.67 2rnmA20 LEU 276 HB2 -1.02 0.00 -0.13 -0.04 1.64 0.46 2rnmA20 LEU 276 HB3 -1.17 -0.03 0.09 -0.04 1.64 0.49 2rnmA20 LEU 276 HG -0.60 -0.04 -0.31 -0.04 1.64 0.65 2rnmA20 LEU 276 HD13 -0.31 0.07 -0.10 -0.04 0.93 0.55 2rnmA20 LEU 276 HD23 -1.75 -0.01 -0.11 -0.04 0.89 -1.02 2rnmA20 ILE 277 H -0.13 0.78 0.19 -0.55 8.25 8.55 2rnmA20 ILE 277 HA -0.12 0.13 0.93 -0.75 4.18 4.37 2rnmA20 ILE 277 HB -0.06 -0.02 0.11 -0.04 1.89 1.88 2rnmA20 ILE 277 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.24 2rnmA20 ILE 277 HG13 -0.06 -0.08 -0.34 -0.04 1.21 0.70 2rnmA20 ILE 277 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2rnmA20 ILE 277 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 2rnmA20 GLY 278 H -0.14 0.31 0.13 -0.55 8.43 8.18 2rnmA20 GLY 278 HA2 -0.09 -0.04 0.22 -0.51 4.01 3.59 2rnmA20 GLY 278 HA3 -0.12 0.23 0.51 -0.51 4.01 4.12 2rnmA20 ASN 279 H -0.13 0.16 0.09 -0.55 8.53 8.11 2rnmA20 ASN 279 HA -0.19 0.21 0.94 -0.75 4.76 4.97 2rnmA20 ASN 279 HB2 -0.43 0.08 0.01 -0.04 2.88 2.50 2rnmA20 ASN 279 HB3 -0.18 0.01 -0.03 -0.04 2.79 2.55 2rnmA20 ASN 279 HD21 -0.76 0.07 -0.18 -0.04 7.03 6.11 2rnmA20 ASN 279 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 2rnmA20 GLU 280 H -0.23 0.16 0.21 -0.55 8.60 8.19 2rnmA20 GLU 280 HA -0.14 0.20 1.12 -0.75 4.29 4.72 2rnmA20 GLU 280 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.96 2rnmA20 GLU 280 HB3 -0.06 -0.05 0.17 -0.04 1.99 2.02 2rnmA20 GLU 280 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2rnmA20 GLU 280 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 2rnmA20 TYR 281 H 0.02 0.81 0.41 -0.55 8.29 8.99 2rnmA20 TYR 281 HA -0.02 0.09 1.04 -0.75 4.56 4.93 2rnmA20 TYR 281 HB2 -0.01 0.08 0.18 -0.04 3.06 3.27 2rnmA20 TYR 281 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.95 2rnmA20 TYR 281 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 2rnmA20 TYR 281 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 2rnmA20 GLY 282 H 0.11 0.11 0.12 -0.55 8.43 8.23 2rnmA20 GLY 282 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 2rnmA20 GLY 282 HA3 0.04 0.07 0.77 -0.51 4.01 4.38 2rnmA20 GLY 283 H -0.02 0.06 -0.10 -0.55 8.43 7.83 2rnmA20 GLY 283 HA2 -0.13 0.12 0.32 -0.51 4.01 3.80 2rnmA20 GLY 283 HA3 -0.07 -0.05 0.38 -0.51 4.01 3.76 2rnmA20 LYS 284 H -0.05 0.09 0.11 -0.55 8.42 8.01 2rnmA20 LYS 284 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 2rnmA20 LYS 284 HB2 0.00 -0.18 -0.41 -0.04 1.87 1.24 2rnmA20 LYS 284 HB3 0.02 0.21 0.16 -0.04 1.79 2.14 2rnmA20 LYS 284 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2rnmA20 LYS 284 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 2rnmA20 LYS 284 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 2rnmA20 LYS 284 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2rnmA20 LYS 284 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2rnmA20 LYS 284 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 2rnmA20 GLY 285 H -0.12 -0.09 -0.34 -0.55 8.43 7.33 2rnmA20 GLY 285 HA2 -0.08 -0.09 0.29 -0.51 4.01 3.62 2rnmA20 GLY 285 HA3 0.04 0.17 0.57 -0.51 4.01 4.27 2rnmA20 PHE 286 H 0.29 0.01 0.09 -0.55 8.34 8.18 2rnmA20 PHE 286 HA 0.06 0.18 0.41 -0.75 4.62 4.52 2rnmA20 PHE 286 HB2 0.10 -0.12 0.08 -0.04 3.15 3.17 2rnmA20 PHE 286 HB3 0.09 0.08 0.04 -0.04 3.06 3.22 2rnmA20 PHE 286 HD2 0.01 -0.03 0.06 -0.04 7.28 7.27 2rnmA20 PHE 286 HE2 -0.02 0.01 0.00 -0.04 7.38 7.32 2rnmA20 PHE 286 HZ -0.01 0.02 -0.01 -0.04 7.32 7.29 2rnmA20 TRP 287 H 0.31 -0.15 -0.25 -0.55 7.97 7.34 2rnmA20 TRP 287 HA 0.05 0.19 0.31 -0.75 4.62 4.42 2rnmA20 TRP 287 HB2 0.06 0.25 -0.03 -0.04 3.23 3.47 2rnmA20 TRP 287 HB3 0.07 -0.19 -0.12 -0.04 3.23 2.95 2rnmA20 TRP 287 HD1 0.03 0.02 -0.07 -0.04 7.22 7.16 2rnmA20 TRP 287 HE1 0.02 -0.00 -0.12 -0.04 10.20 10.05 2rnmA20 TRP 287 HE3 0.02 -0.04 -0.09 -0.04 7.59 7.44 2rnmA20 TRP 287 HZ2 0.01 -0.00 -0.19 -0.04 7.44 7.21 2rnmA20 TRP 287 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 2rnmA20 TRP 287 HH2 0.01 -0.02 -0.27 -0.04 7.19 6.87 2rnmA20 ASP 288 H 0.05 0.09 -0.04 -0.55 8.40 7.95 2rnmA20 ASP 288 HA -0.07 0.05 0.37 -0.75 4.63 4.23 2rnmA20 ASP 288 HB2 -0.60 0.17 -0.34 -0.04 2.71 1.90 2rnmA20 ASP 288 HB3 -0.81 0.00 0.09 -0.04 2.70 1.95 2rnmA20 ASN 289 H 0.07 -0.12 0.12 -0.55 8.53 8.06 2rnmA20 ASN 289 HA -0.04 0.31 0.97 -0.75 4.76 5.25 2rnmA20 ASN 289 HB2 0.07 -0.14 0.03 -0.04 2.88 2.80 2rnmA20 ASN 289 HB3 0.03 0.13 -0.01 -0.04 2.79 2.90 2rnmA20 ASN 289 HD21 0.16 -0.14 0.01 -0.04 7.03 7.02 2rnmA20 ASN 289 HD22 0.21 0.11 -0.11 -0.04 7.74 7.91 2rnmA20 HIS 290 H 0.15 -0.21 0.11 -0.55 8.41 7.91 2rnmA20 HIS 290 HA 0.15 -0.13 0.41 -0.75 4.63 4.30 2rnmA20 HIS 290 HB2 0.04 -0.09 -0.39 -0.04 3.26 2.79 2rnmA20 HIS 290 HB3 0.10 0.21 0.23 -0.04 3.20 3.71 2rnmA20 HIS 290 HD2 0.30 0.12 -0.07 -0.04 6.97 7.28 2rnmA20 HIS 290 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.73 2rnmA20 HIS 291 H 0.17 -0.08 0.09 -0.55 8.41 8.04 2rnmA20 HIS 291 HA 0.10 0.20 0.43 -0.75 4.63 4.61 2rnmA20 HIS 291 HB2 0.09 -0.08 0.17 -0.04 3.26 3.40 2rnmA20 HIS 291 HB3 0.08 -0.05 0.10 -0.04 3.20 3.29 2rnmA20 HIS 291 HD2 0.09 0.02 0.01 -0.04 6.97 7.04 2rnmA20 HIS 291 HE1 -0.11 0.01 -0.06 -0.04 7.75 7.56 2rnmA20 HIS 292 H 0.07 0.00 0.08 -0.55 8.41 8.02 2rnmA20 HIS 292 HA -0.07 -0.05 0.25 -0.75 4.63 4.00 2rnmA20 HIS 292 HB2 -0.59 -0.03 -0.53 -0.04 3.26 2.07 2rnmA20 HIS 292 HB3 -0.76 0.07 0.09 -0.04 3.20 2.56 2rnmA20 HIS 292 HD2 -0.47 -0.02 -0.02 -0.04 6.97 6.41 2rnmA20 HIS 292 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2rnmA20 HIS 293 H -0.25 -0.00 0.05 -0.55 8.41 7.67 2rnmA20 HIS 293 HA 0.02 -0.10 0.39 -0.75 4.63 4.18 2rnmA20 HIS 293 HB2 0.10 0.34 0.15 -0.04 3.26 3.81 2rnmA20 HIS 293 HB3 0.10 -0.04 0.04 -0.04 3.20 3.25 2rnmA20 HIS 293 HD2 0.09 -0.03 0.01 -0.04 6.97 6.99 2rnmA20 HIS 293 HE1 0.34 -0.04 -0.07 -0.04 7.75 7.93 2rnmA20 HIS 294 H -0.15 0.02 0.07 -0.55 8.41 7.80 2rnmA20 HIS 294 HA -0.15 -0.03 0.34 -0.75 4.63 4.04 2rnmA20 HIS 294 HB2 0.00 0.22 -0.24 -0.04 3.26 3.20 2rnmA20 HIS 294 HB3 -0.02 0.03 0.16 -0.04 3.20 3.33 2rnmA20 HIS 294 HD2 0.01 -0.06 -0.07 -0.04 6.97 6.80 2rnmA20 HIS 294 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69 2rnmA20 HIS 295 H -0.55 -0.01 -0.08 -0.55 8.41 7.23 2rnmA20 HIS 295 HA -0.05 0.11 0.04 -0.75 4.63 3.98 2rnmA20 HIS 295 HB2 -0.07 0.02 0.03 -0.04 3.26 3.21 2rnmA20 HIS 295 HB3 -0.07 0.04 0.03 -0.04 3.20 3.16 2rnmA20 HIS 295 HD2 -0.29 0.01 -0.12 -0.04 6.97 6.53 2rnmA20 HIS 295 HE1 -0.15 0.03 0.01 -0.04 7.75 7.60