============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 27 1.000 -7.582 39.486 30.287 -99.200 -91.000 TYR 32 0.840 -2.579 40.207 28.613 -99.200 -91.000 TRP 36 1.040 -11.521 27.543 27.089 -99.200 -91.000 TRP6 36 1.020 -13.302 28.042 28.603 -99.200 -91.000 TRP 47 1.040 -3.331 23.360 27.828 -99.200 -91.000 TRP6 47 1.020 -3.195 22.978 25.503 -99.200 -91.000 TRP 52 1.040 -1.268 30.883 20.551 -99.200 -91.000 TRP6 52 1.020 0.458 31.352 22.012 -99.200 -91.000 TYR 59 0.840 -8.732 23.134 19.390 -99.200 -91.000 PHE 79 1.000 -18.139 32.932 23.008 -99.200 -91.000 HIS 86 0.900 -17.813 10.432 25.117 -99.200 -91.000 TYR 93 0.840 -15.289 21.079 31.479 -99.200 -91.000 TYR 94 0.840 -10.609 25.316 37.490 -99.200 -91.000 TYR 101 0.840 7.389 31.224 26.990 -99.200 -91.000 TYR 105 0.840 -4.262 38.148 37.259 -99.200 -91.000 TRP 106 1.040 -5.119 29.630 36.870 -99.200 -91.000 TRP6 106 1.020 -5.437 27.422 36.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7qH1 GLN 201 HA -0.04 -0.07 0.19 -0.75 4.36 3.70 1a7qH1 GLN 201 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 1a7qH1 GLN 201 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1a7qH1 VAL 202 H -0.24 0.05 0.10 -0.55 8.24 7.60 1a7qH1 VAL 202 HA -0.05 0.32 0.97 -0.75 4.13 4.62 1a7qH1 VAL 202 HB -1.30 -0.06 0.10 -0.04 2.12 0.81 1a7qH1 VAL 202 HG13 -0.57 -0.03 -0.20 -0.04 0.97 0.13 1a7qH1 VAL 202 HG23 -0.34 -0.00 -0.14 -0.04 0.95 0.43 1a7qH1 GLN 203 H 0.01 0.71 0.37 -0.55 8.47 9.01 1a7qH1 GLN 203 HA 0.01 0.10 0.75 -0.75 4.36 4.47 1a7qH1 GLN 203 HB2 -0.00 0.07 -0.17 -0.04 2.15 2.01 1a7qH1 GLN 203 HB3 -0.03 0.04 -0.19 -0.04 2.02 1.80 1a7qH1 GLN 203 HG2 -0.02 -0.05 -0.17 -0.04 2.40 2.12 1a7qH1 GLN 203 HG3 0.01 0.01 -0.12 -0.04 2.39 2.25 1a7qH1 GLN 203 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1a7qH1 GLN 203 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.50 1a7qH1 LEU 204 H 0.05 0.32 0.13 -0.55 8.37 8.32 1a7qH1 LEU 204 HA -0.01 0.27 0.77 -0.75 4.35 4.63 1a7qH1 LEU 204 HB2 0.03 -0.00 -0.21 -0.04 1.64 1.41 1a7qH1 LEU 204 HB3 -0.06 -0.06 -0.12 -0.04 1.64 1.37 1a7qH1 LEU 204 HG 0.13 0.12 -0.23 -0.04 1.64 1.61 1a7qH1 LEU 204 HD13 0.02 -0.02 -0.46 -0.04 0.93 0.43 1a7qH1 LEU 204 HD23 -0.12 0.01 -0.35 -0.04 0.89 0.39 1a7qH1 GLN 205 H -0.02 0.65 0.20 -0.55 8.47 8.76 1a7qH1 GLN 205 HA 0.04 0.02 0.90 -0.75 4.36 4.56 1a7qH1 GLN 205 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 1a7qH1 GLN 205 HB3 0.03 0.07 0.04 -0.04 2.02 2.11 1a7qH1 GLN 205 HG2 0.03 0.03 0.09 -0.04 2.40 2.51 1a7qH1 GLN 205 HG3 0.01 -0.04 -0.28 -0.04 2.39 2.05 1a7qH1 GLN 205 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 1a7qH1 GLN 205 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 1a7qH1 GLU 206 H 0.06 0.07 0.20 -0.55 8.60 8.39 1a7qH1 GLU 206 HA 0.12 0.33 0.88 -0.75 4.29 4.87 1a7qH1 GLU 206 HB2 0.10 0.01 -0.08 -0.04 2.09 2.07 1a7qH1 GLU 206 HB3 0.21 0.05 -0.06 -0.04 1.99 2.14 1a7qH1 GLU 206 HG2 0.21 0.10 -0.05 -0.04 2.34 2.57 1a7qH1 GLU 206 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 1a7qH1 SER 207 H 0.11 0.57 0.41 -0.55 8.46 9.00 1a7qH1 SER 207 HA 0.04 0.15 0.86 -0.75 4.49 4.79 1a7qH1 SER 207 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 1a7qH1 SER 207 HB3 0.04 0.04 0.07 -0.04 3.93 4.03 1a7qH1 GLY 208 H 0.02 0.21 0.20 -0.55 8.43 8.32 1a7qH1 GLY 208 HA2 -0.02 0.27 0.91 -0.51 4.01 4.66 1a7qH1 GLY 208 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 1a7qH1 PRO 209 HA -0.02 0.13 0.51 -0.51 4.44 4.55 1a7qH1 PRO 209 HB2 -0.04 0.11 -0.20 -0.04 2.28 2.11 1a7qH1 PRO 209 HB3 -0.04 0.01 0.09 -0.04 2.02 2.03 1a7qH1 PRO 209 HG2 -0.07 0.10 -0.14 -0.04 2.03 1.88 1a7qH1 PRO 209 HG3 -0.09 -0.02 0.03 -0.04 2.03 1.90 1a7qH1 PRO 209 HD2 -0.09 0.07 0.15 -0.04 3.68 3.77 1a7qH1 PRO 209 HD3 -0.08 0.29 0.22 -0.04 3.65 4.04 1a7qH1 GLY 210 H -0.02 0.09 -0.11 -0.55 8.43 7.84 1a7qH1 GLY 210 HA2 0.00 0.11 0.39 -0.51 4.01 4.00 1a7qH1 GLY 210 HA3 -0.00 0.09 0.56 -0.51 4.01 4.14 1a7qH1 LEU 211 H -0.00 0.15 0.26 -0.55 8.37 8.23 1a7qH1 LEU 211 HA -0.00 0.30 0.88 -0.75 4.35 4.78 1a7qH1 LEU 211 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.75 1a7qH1 LEU 211 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.51 1a7qH1 LEU 211 HG 0.01 -0.01 -0.04 -0.04 1.64 1.55 1a7qH1 LEU 211 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1a7qH1 LEU 211 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1a7qH1 VAL 212 H -0.01 0.62 0.45 -0.55 8.24 8.75 1a7qH1 VAL 212 HA -0.02 0.09 0.74 -0.75 4.13 4.18 1a7qH1 VAL 212 HB -0.04 0.04 -0.02 -0.04 2.12 2.06 1a7qH1 VAL 212 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 1a7qH1 VAL 212 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 1a7qH1 ALA 213 H -0.02 0.14 0.17 -0.55 8.40 8.15 1a7qH1 ALA 213 HA -0.00 0.22 0.56 -0.75 4.34 4.36 1a7qH1 ALA 213 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1a7qH1 PRO 214 HA -0.00 0.07 0.17 -0.51 4.44 4.17 1a7qH1 PRO 214 HB2 0.03 0.05 -0.09 -0.04 2.28 2.23 1a7qH1 PRO 214 HB3 0.05 0.01 -0.01 -0.04 2.02 2.03 1a7qH1 PRO 214 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.96 1a7qH1 PRO 214 HG3 0.02 0.05 -0.13 -0.04 2.03 1.93 1a7qH1 PRO 214 HD2 0.00 0.04 -0.05 -0.04 3.68 3.63 1a7qH1 PRO 214 HD3 0.01 0.10 -0.16 -0.04 3.65 3.56 1a7qH1 SER 215 H -0.01 0.74 0.19 -0.55 8.46 8.83 1a7qH1 SER 215 HA -0.02 -0.01 0.35 -0.75 4.49 4.05 1a7qH1 SER 215 HB2 -0.00 0.18 0.13 -0.04 3.95 4.22 1a7qH1 SER 215 HB3 -0.01 -0.05 0.17 -0.04 3.93 4.01 1a7qH1 GLN 216 H -0.04 0.34 -0.54 -0.55 8.47 7.69 1a7qH1 GLN 216 HA -0.04 0.15 0.74 -0.75 4.36 4.46 1a7qH1 GLN 216 HB2 -0.04 0.08 0.06 -0.04 2.15 2.21 1a7qH1 GLN 216 HB3 -0.04 -0.10 0.23 -0.04 2.02 2.06 1a7qH1 GLN 216 HG2 -0.02 0.14 -0.13 -0.04 2.40 2.34 1a7qH1 GLN 216 HG3 -0.03 -0.09 0.05 -0.04 2.39 2.28 1a7qH1 GLN 216 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1a7qH1 GLN 216 HE22 -0.03 -0.02 0.09 -0.04 7.69 7.69 1a7qH1 SER 217 H -0.06 0.11 0.20 -0.55 8.46 8.17 1a7qH1 SER 217 HA -0.09 0.29 0.94 -0.75 4.49 4.88 1a7qH1 LEU 218 H -0.12 0.59 0.36 -0.55 8.37 8.65 1a7qH1 LEU 218 HA -0.11 0.08 0.67 -0.75 4.35 4.24 1a7qH1 LEU 218 HB2 -0.14 0.05 -0.11 -0.04 1.64 1.40 1a7qH1 LEU 218 HB3 -0.15 0.10 0.05 -0.04 1.64 1.60 1a7qH1 LEU 218 HG -0.25 0.01 -0.13 -0.04 1.64 1.23 1a7qH1 LEU 218 HD13 -0.37 -0.02 -0.30 -0.04 0.93 0.19 1a7qH1 LEU 218 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.49 1a7qH1 SER 219 H -0.12 0.29 0.15 -0.55 8.46 8.24 1a7qH1 SER 219 HA -0.15 0.35 0.97 -0.75 4.49 4.91 1a7qH1 SER 219 HB2 -0.10 0.01 -0.08 -0.04 3.95 3.75 1a7qH1 SER 219 HB3 -0.07 -0.04 0.00 -0.04 3.93 3.78 1a7qH1 ILE 220 H -0.23 0.64 0.38 -0.55 8.25 8.49 1a7qH1 ILE 220 HA -0.04 0.28 1.11 -0.75 4.18 4.78 1a7qH1 ILE 220 HB -0.51 -0.07 0.02 -0.04 1.89 1.29 1a7qH1 ILE 220 HG12 -0.18 -0.01 -0.06 -0.04 1.49 1.20 1a7qH1 ILE 220 HG13 -0.31 -0.08 -0.37 -0.04 1.21 0.42 1a7qH1 ILE 220 HG23 0.25 0.01 -0.20 -0.04 0.93 0.94 1a7qH1 ILE 220 HD13 -0.55 -0.00 -0.13 -0.04 0.88 0.16 1a7qH1 THR 221 H 0.12 0.65 0.39 -0.55 8.28 8.90 1a7qH1 THR 221 HA 0.23 0.25 1.16 -0.75 4.39 5.28 1a7qH1 THR 221 HB 0.11 -0.03 0.12 -0.04 4.32 4.48 1a7qH1 THR 221 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 1a7qH1 CYS 222 H 0.12 0.71 0.31 -0.55 8.50 9.10 1a7qH1 CYS 222 HA 0.03 0.10 0.65 -0.75 4.58 4.61 1a7qH1 CYS 222 HB2 -0.41 -0.04 -0.08 -0.04 2.97 2.39 1a7qH1 CYS 222 HB3 -0.12 -0.00 0.15 -0.04 2.97 2.95 1a7qH1 THR 223 H -0.02 0.83 0.31 -0.55 8.28 8.85 1a7qH1 THR 223 HA -0.10 0.23 0.98 -0.75 4.39 4.75 1a7qH1 THR 223 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 1a7qH1 THR 223 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 1a7qH1 VAL 224 H -0.17 0.62 0.36 -0.55 8.24 8.51 1a7qH1 VAL 224 HA -0.12 0.33 0.97 -0.75 4.13 4.55 1a7qH1 VAL 224 HB -0.39 0.02 0.02 -0.04 2.12 1.72 1a7qH1 VAL 224 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.61 1a7qH1 VAL 224 HG23 -0.53 0.03 -0.08 -0.04 0.95 0.32 1a7qH1 SER 225 H -0.13 0.60 0.43 -0.55 8.46 8.81 1a7qH1 SER 225 HA -0.17 0.17 1.01 -0.75 4.49 4.75 1a7qH1 SER 225 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.84 1a7qH1 SER 225 HB3 -0.06 0.06 -0.03 -0.04 3.93 3.85 1a7qH1 GLY 226 H -0.12 0.13 0.19 -0.55 8.43 8.09 1a7qH1 GLY 226 HA2 -0.04 0.00 0.38 -0.51 4.01 3.85 1a7qH1 GLY 226 HA3 -0.02 0.60 0.71 -0.51 4.01 4.79 1a7qH1 PHE 227 H -0.41 0.28 -0.13 -0.55 8.34 7.52 1a7qH1 PHE 227 HA -0.03 0.09 0.56 -0.75 4.62 4.48 1a7qH1 PHE 227 HB2 -0.23 -0.05 0.04 -0.04 3.15 2.88 1a7qH1 PHE 227 HB3 -0.27 0.15 -0.25 -0.04 3.06 2.64 1a7qH1 PHE 227 HD2 -0.16 0.12 -0.30 -0.04 7.28 6.90 1a7qH1 PHE 227 HE2 -0.15 0.02 -0.23 -0.04 7.38 6.99 1a7qH1 PHE 227 HZ -0.19 -0.02 -0.19 -0.04 7.32 6.88 1a7qH1 SER 228 H 0.30 0.18 0.13 -0.55 8.46 8.53 1a7qH1 SER 228 HA -0.07 0.18 0.85 -0.75 4.49 4.70 1a7qH1 SER 228 HB2 0.07 0.10 0.04 -0.04 3.95 4.12 1a7qH1 SER 228 HB3 0.18 0.02 0.16 -0.04 3.93 4.25 1a7qH1 LEU 229 H -0.05 0.26 0.19 -0.55 8.37 8.22 1a7qH1 LEU 229 HA 0.19 0.13 0.30 -0.75 4.35 4.21 1a7qH1 LEU 229 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1a7qH1 LEU 229 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 1a7qH1 LEU 229 HG -0.18 0.06 -0.04 -0.04 1.64 1.44 1a7qH1 LEU 229 HD13 -0.09 0.00 -0.27 -0.04 0.93 0.53 1a7qH1 LEU 229 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1a7qH1 THR 230 H 0.08 0.01 -0.35 -0.55 8.28 7.47 1a7qH1 THR 230 HA 0.06 0.38 0.77 -0.75 4.39 4.85 1a7qH1 THR 230 HB 0.03 0.05 0.08 -0.04 4.32 4.44 1a7qH1 THR 230 HG23 0.03 -0.00 0.00 -0.04 1.22 1.21 1a7qH1 GLY 231 H 0.14 0.16 -0.23 -0.55 8.43 7.95 1a7qH1 GLY 231 HA2 -0.09 0.13 0.65 -0.51 4.01 4.19 1a7qH1 GLY 231 HA3 -0.10 -0.01 0.29 -0.51 4.01 3.69 1a7qH1 TYR 232 H 0.24 0.22 -0.10 -0.55 8.29 8.10 1a7qH1 TYR 232 HA 0.01 0.15 0.85 -0.75 4.56 4.81 1a7qH1 TYR 232 HB2 0.09 -0.02 -0.10 -0.04 3.06 2.98 1a7qH1 TYR 232 HB3 -0.15 0.07 0.12 -0.04 2.98 2.99 1a7qH1 TYR 232 HD2 0.08 0.19 -0.03 -0.04 7.15 7.34 1a7qH1 TYR 232 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 1a7qH1 GLY 233 H 0.05 0.42 0.34 -0.55 8.43 8.69 1a7qH1 GLY 233 HA2 -0.05 0.32 0.80 -0.51 4.01 4.57 1a7qH1 GLY 233 HA3 -0.24 -0.07 0.32 -0.51 4.01 3.50 1a7qH1 VAL 234 H -0.17 0.51 0.28 -0.55 8.24 8.32 1a7qH1 VAL 234 HA -0.25 0.26 0.85 -0.75 4.13 4.24 1a7qH1 VAL 234 HB -0.14 0.00 0.08 -0.04 2.12 2.02 1a7qH1 VAL 234 HG13 -0.50 -0.01 -0.17 -0.04 0.97 0.26 1a7qH1 VAL 234 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1a7qH1 ASN 235 H -0.37 0.65 0.29 -0.55 8.53 8.56 1a7qH1 ASN 235 HA -0.22 0.13 0.98 -0.75 4.76 4.89 1a7qH1 ASN 235 HB2 -0.32 -0.01 -0.00 -0.04 2.88 2.51 1a7qH1 ASN 235 HB3 -0.11 0.05 -0.14 -0.04 2.79 2.55 1a7qH1 ASN 235 HD21 -0.20 -0.03 -0.22 -0.04 7.03 6.54 1a7qH1 ASN 235 HD22 -0.24 -0.06 -0.26 -0.04 7.74 7.14 1a7qH1 TRP 236 H -0.21 0.87 0.44 -0.55 7.97 8.52 1a7qH1 TRP 236 HA -0.10 0.32 0.98 -0.75 4.62 5.07 1a7qH1 TRP 236 HB2 -0.21 -0.08 0.07 -0.04 3.23 2.98 1a7qH1 TRP 236 HB3 -0.04 0.02 -0.04 -0.04 3.23 3.13 1a7qH1 TRP 236 HD1 -0.16 -0.01 -0.23 -0.04 7.22 6.79 1a7qH1 TRP 236 HE1 -0.07 0.05 -0.28 -0.04 10.20 9.85 1a7qH1 TRP 236 HE3 0.08 0.06 -0.21 -0.04 7.59 7.48 1a7qH1 TRP 236 HZ2 -0.08 0.07 -0.43 -0.04 7.44 6.96 1a7qH1 TRP 236 HZ3 0.05 -0.03 -0.34 -0.04 7.13 6.77 1a7qH1 TRP 236 HH2 -0.02 -0.02 -0.51 -0.04 7.19 6.60 1a7qH1 VAL 237 H 0.23 0.72 0.34 -0.55 8.24 8.98 1a7qH1 VAL 237 HA 0.11 0.18 0.96 -0.75 4.13 4.62 1a7qH1 VAL 237 HB 0.38 -0.02 -0.02 -0.04 2.12 2.42 1a7qH1 VAL 237 HG13 0.35 0.01 -0.21 -0.04 0.97 1.08 1a7qH1 VAL 237 HG23 0.08 -0.02 -0.28 -0.04 0.95 0.69 1a7qH1 ARG 238 H 0.10 0.56 0.35 -0.55 8.46 8.91 1a7qH1 ARG 238 HA -0.03 0.32 1.16 -0.75 4.34 5.04 1a7qH1 ARG 238 HB2 -0.74 0.06 -0.05 -0.04 1.90 1.13 1a7qH1 ARG 238 HB3 -0.56 -0.07 -0.10 -0.04 1.80 1.04 1a7qH1 ARG 238 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1a7qH1 ARG 238 HG3 -0.07 -0.02 -0.22 -0.04 1.67 1.31 1a7qH1 ARG 238 HD2 -0.26 0.08 -0.21 -0.04 3.22 2.78 1a7qH1 ARG 238 HD3 -0.12 -0.02 -0.14 -0.04 3.22 2.90 1a7qH1 GLN 239 H -0.09 0.64 0.24 -0.55 8.47 8.72 1a7qH1 GLN 239 HA 0.06 0.37 0.86 -0.75 4.36 4.89 1a7qH1 GLN 239 HB2 0.26 -0.05 -0.19 -0.04 2.15 2.13 1a7qH1 GLN 239 HB3 0.16 -0.09 0.10 -0.04 2.02 2.15 1a7qH1 GLN 239 HG2 0.05 -0.03 -0.27 -0.04 2.40 2.11 1a7qH1 GLN 239 HG3 0.06 0.23 -0.16 -0.04 2.39 2.48 1a7qH1 GLN 239 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 1a7qH1 GLN 239 HE22 0.02 0.14 -0.00 -0.04 7.69 7.81 1a7qH1 LEU 240 H 0.01 0.22 0.06 -0.55 8.37 8.12 1a7qH1 LEU 240 HA -0.01 0.23 0.68 -0.75 4.35 4.49 1a7qH1 LEU 240 HB2 0.02 -0.09 0.05 -0.04 1.64 1.57 1a7qH1 LEU 240 HB3 0.02 0.11 0.14 -0.04 1.64 1.86 1a7qH1 LEU 240 HG 0.02 -0.09 -0.00 -0.04 1.64 1.52 1a7qH1 LEU 240 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 1a7qH1 LEU 240 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1a7qH1 PRO 241 HA 0.02 -0.08 0.45 -0.51 4.44 4.32 1a7qH1 PRO 241 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1a7qH1 PRO 241 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1a7qH1 PRO 241 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1a7qH1 PRO 241 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 1a7qH1 PRO 241 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1a7qH1 PRO 241 HD3 0.01 0.37 0.39 -0.04 3.65 4.39 1a7qH1 GLY 242 H 0.02 0.11 0.18 -0.55 8.43 8.19 1a7qH1 GLY 242 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1a7qH1 GLY 242 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1a7qH1 LYS 243 H 0.02 0.75 -0.35 -0.55 8.42 8.28 1a7qH1 LYS 243 HA 0.01 0.12 0.77 -0.75 4.32 4.47 1a7qH1 LYS 243 HB2 0.02 0.01 -0.00 -0.04 1.87 1.86 1a7qH1 LYS 243 HB3 0.02 -0.16 0.12 -0.04 1.79 1.73 1a7qH1 LYS 243 HG2 0.02 0.03 -0.36 -0.04 1.46 1.10 1a7qH1 LYS 243 HG3 0.02 0.33 -0.26 -0.04 1.46 1.51 1a7qH1 LYS 243 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1a7qH1 LYS 243 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1a7qH1 LYS 243 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 1a7qH1 LYS 243 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 1a7qH1 GLY 244 H 0.03 0.06 0.09 -0.55 8.43 8.06 1a7qH1 GLY 244 HA2 0.02 0.17 0.66 -0.51 4.01 4.35 1a7qH1 GLY 244 HA3 0.03 -0.01 0.38 -0.51 4.01 3.89 1a7qH1 LEU 245 H 0.04 0.09 0.17 -0.55 8.37 8.12 1a7qH1 LEU 245 HA 0.11 0.29 0.68 -0.75 4.35 4.67 1a7qH1 LEU 245 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 1a7qH1 LEU 245 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.68 1a7qH1 LEU 245 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 1a7qH1 LEU 245 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.76 1a7qH1 LEU 245 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.67 1a7qH1 GLU 246 H 0.13 0.65 0.35 -0.55 8.60 9.19 1a7qH1 GLU 246 HA 0.15 0.11 0.88 -0.75 4.29 4.68 1a7qH1 GLU 246 HB2 0.08 0.04 -0.11 -0.04 2.09 2.06 1a7qH1 GLU 246 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 1a7qH1 GLU 246 HG2 0.11 0.00 -0.31 -0.04 2.34 2.10 1a7qH1 GLU 246 HG3 0.13 -0.01 0.00 -0.04 2.34 2.42 1a7qH1 TRP 247 H 0.35 0.17 0.11 -0.55 7.97 8.05 1a7qH1 TRP 247 HA 0.08 0.08 0.63 -0.75 4.62 4.66 1a7qH1 TRP 247 HB2 0.06 0.02 0.06 -0.04 3.23 3.33 1a7qH1 TRP 247 HB3 0.06 -0.03 0.09 -0.04 3.23 3.31 1a7qH1 TRP 247 HD1 -0.01 0.01 -0.08 -0.04 7.22 7.10 1a7qH1 TRP 247 HE1 -0.11 -0.02 -0.14 -0.04 10.20 9.89 1a7qH1 TRP 247 HE3 0.06 -0.04 -0.29 -0.04 7.59 7.28 1a7qH1 TRP 247 HZ2 -0.12 -0.00 -0.27 -0.04 7.44 7.00 1a7qH1 TRP 247 HZ3 0.06 0.08 -0.65 -0.04 7.13 6.58 1a7qH1 TRP 247 HH2 -0.01 -0.02 -0.37 -0.04 7.19 6.74 1a7qH1 LEU 248 H -0.48 0.66 0.47 -0.55 8.37 8.48 1a7qH1 LEU 248 HA -0.09 0.10 0.91 -0.75 4.35 4.51 1a7qH1 LEU 248 HB2 -0.06 0.10 0.00 -0.04 1.64 1.64 1a7qH1 LEU 248 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1a7qH1 LEU 248 HG 0.04 0.03 -0.18 -0.04 1.64 1.49 1a7qH1 LEU 248 HD13 0.18 -0.00 -0.21 -0.04 0.93 0.86 1a7qH1 LEU 248 HD23 0.06 0.01 -0.16 -0.04 0.89 0.75 1a7qH1 GLY 249 H -1.09 0.39 0.40 -0.55 8.43 7.58 1a7qH1 GLY 249 HA2 -1.51 0.00 0.30 -0.51 4.01 2.29 1a7qH1 GLY 249 HA3 -0.54 0.16 0.71 -0.51 4.01 3.82 1a7qH1 MET 250 H -0.36 0.66 0.45 -0.55 8.47 8.67 1a7qH1 MET 250 HA -0.15 0.29 0.93 -0.75 4.52 4.83 1a7qH1 MET 250 HB2 -0.28 -0.00 -0.14 -0.04 2.15 1.68 1a7qH1 MET 250 HB3 0.04 -0.02 -0.28 -0.04 2.03 1.74 1a7qH1 MET 250 HG2 0.15 -0.03 -0.10 -0.04 2.63 2.60 1a7qH1 MET 250 HG3 -0.32 0.01 -0.41 -0.04 2.56 1.81 1a7qH1 MET 250 HE3 -1.52 -0.01 -0.23 -0.04 2.10 0.30 1a7qH1 ILE 251 H -0.16 0.50 0.30 -0.55 8.25 8.34 1a7qH1 ILE 251 HA -0.02 0.26 1.04 -0.75 4.18 4.71 1a7qH1 ILE 251 HB 0.04 -0.03 -0.13 -0.04 1.89 1.73 1a7qH1 ILE 251 HG12 0.08 0.13 -0.20 -0.04 1.49 1.46 1a7qH1 ILE 251 HG13 0.09 0.19 -0.22 -0.04 1.21 1.23 1a7qH1 ILE 251 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 1a7qH1 ILE 251 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1a7qH1 TRP 252 H 0.26 0.89 0.20 -0.55 7.97 8.77 1a7qH1 TRP 252 HA 0.01 0.03 0.44 -0.75 4.62 4.34 1a7qH1 TRP 252 HB2 0.01 -0.09 0.04 -0.04 3.23 3.16 1a7qH1 TRP 252 HB3 -0.00 -0.07 0.06 -0.04 3.23 3.18 1a7qH1 TRP 252 HD1 0.02 0.05 -0.30 -0.04 7.22 6.95 1a7qH1 TRP 252 HE1 0.05 0.03 -0.18 -0.04 10.20 10.05 1a7qH1 TRP 252 HE3 -0.03 -0.02 -0.01 -0.04 7.59 7.48 1a7qH1 TRP 252 HZ2 0.02 0.02 -0.09 -0.04 7.44 7.34 1a7qH1 TRP 252 HZ3 -0.10 -0.02 -0.04 -0.04 7.13 6.93 1a7qH1 TRP 252 HH2 -0.07 -0.01 -0.06 -0.04 7.19 7.01 1a7qH1 GLY 253 H 0.30 0.08 -0.00 -0.55 8.43 8.26 1a7qH1 GLY 253 HA2 0.11 0.43 0.39 -0.51 4.01 4.43 1a7qH1 GLY 253 HA3 0.11 0.13 0.18 -0.51 4.01 3.92 1a7qH1 ASP 254 H 0.19 -0.06 -0.32 -0.55 8.40 7.67 1a7qH1 ASP 254 HA 0.06 0.20 0.59 -0.75 4.63 4.72 1a7qH1 ASP 254 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1a7qH1 ASP 254 HB3 0.02 0.02 0.05 -0.04 2.70 2.76 1a7qH1 GLY 255 H 0.15 0.62 -0.47 -0.55 8.43 8.18 1a7qH1 GLY 255 HA2 0.10 0.03 0.27 -0.51 4.01 3.90 1a7qH1 GLY 255 HA3 0.08 0.11 0.60 -0.51 4.01 4.29 1a7qH1 ASN 256 H 0.17 -0.08 -0.33 -0.55 8.53 7.75 1a7qH1 ASN 256 HA 0.13 0.17 0.52 -0.75 4.76 4.83 1a7qH1 ASN 256 HB2 0.17 -0.11 0.03 -0.04 2.88 2.93 1a7qH1 ASN 256 HB3 0.17 0.09 0.08 -0.04 2.79 3.09 1a7qH1 ASN 256 HD21 0.00 0.06 -0.03 -0.04 7.03 7.02 1a7qH1 ASN 256 HD22 -0.01 -0.10 -0.04 -0.04 7.74 7.54 1a7qH1 THR 257 H 0.15 0.18 0.26 -0.55 8.28 8.32 1a7qH1 THR 257 HA 0.05 0.24 1.19 -0.75 4.39 5.11 1a7qH1 THR 257 HB -0.36 0.03 0.18 -0.04 4.32 4.13 1a7qH1 THR 257 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1a7qH1 ALA 258 H -0.26 0.58 0.42 -0.55 8.40 8.59 1a7qH1 ALA 258 HA 0.10 0.17 0.79 -0.75 4.34 4.64 1a7qH1 ALA 258 HB3 0.31 0.00 -0.07 -0.04 1.41 1.61 1a7qH1 TYR 259 H 0.30 0.23 0.17 -0.55 8.29 8.43 1a7qH1 TYR 259 HA -0.10 0.18 1.11 -0.75 4.56 4.99 1a7qH1 TYR 259 HB2 0.08 -0.02 -0.03 -0.04 3.06 3.05 1a7qH1 TYR 259 HB3 0.02 0.08 0.06 -0.04 2.98 3.10 1a7qH1 TYR 259 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 1a7qH1 TYR 259 HE2 -0.00 -0.05 -0.17 -0.04 6.85 6.60 1a7qH1 ASN 260 H 0.10 0.75 0.24 -0.55 8.53 9.08 1a7qH1 ASN 260 HA 0.43 -0.00 0.56 -0.75 4.76 4.99 1a7qH1 ASN 260 HB2 0.23 0.31 0.22 -0.04 2.88 3.59 1a7qH1 ASN 260 HB3 0.12 0.02 0.27 -0.04 2.79 3.16 1a7qH1 ASN 260 HD21 0.16 -0.07 0.04 -0.04 7.03 7.11 1a7qH1 ASN 260 HD22 0.24 0.58 0.17 -0.04 7.74 8.69 1a7qH1 SER 261 H 0.21 0.16 0.23 -0.55 8.46 8.50 1a7qH1 SER 261 HA 0.13 0.09 0.33 -0.75 4.49 4.29 1a7qH1 SER 261 HB2 0.11 -0.08 0.16 -0.04 3.95 4.10 1a7qH1 SER 261 HB3 0.08 0.05 -0.00 -0.04 3.93 4.02 1a7qH1 ALA 262 H 0.11 0.06 -0.07 -0.55 8.40 7.95 1a7qH1 ALA 262 HA 0.06 0.10 0.45 -0.75 4.34 4.19 1a7qH1 ALA 262 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1a7qH1 LEU 263 H 0.09 0.11 -0.29 -0.55 8.37 7.74 1a7qH1 LEU 263 HA 0.03 0.16 0.71 -0.75 4.35 4.50 1a7qH1 LEU 263 HB2 0.07 0.04 0.04 -0.04 1.64 1.74 1a7qH1 LEU 263 HB3 0.03 0.02 0.01 -0.04 1.64 1.65 1a7qH1 LEU 263 HG 0.07 -0.11 -0.16 -0.04 1.64 1.40 1a7qH1 LEU 263 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 1a7qH1 LEU 263 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 1a7qH1 LYS 264 H 0.05 0.42 -0.15 -0.55 8.42 8.18 1a7qH1 LYS 264 HA -0.15 -0.01 0.35 -0.75 4.32 3.75 1a7qH1 LYS 264 HB2 0.08 0.14 0.04 -0.04 1.87 2.09 1a7qH1 LYS 264 HB3 0.00 -0.00 0.02 -0.04 1.79 1.76 1a7qH1 LYS 264 HG2 -0.15 0.03 -0.15 -0.04 1.46 1.14 1a7qH1 LYS 264 HG3 -0.12 -0.07 0.01 -0.04 1.46 1.25 1a7qH1 LYS 264 HD2 0.14 -0.01 -0.05 -0.04 1.69 1.73 1a7qH1 LYS 264 HD3 0.05 0.01 -0.04 -0.04 1.68 1.65 1a7qH1 LYS 264 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 1a7qH1 LYS 264 HE3 0.30 -0.07 -0.01 -0.04 2.99 3.17 1a7qH1 SER 265 H -0.03 0.13 -0.30 -0.55 8.46 7.72 1a7qH1 SER 265 HA -0.09 0.11 0.54 -0.75 4.49 4.30 1a7qH1 SER 265 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1a7qH1 SER 265 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 1a7qH1 ARG 266 H -0.07 0.67 -0.20 -0.55 8.46 8.31 1a7qH1 ARG 266 HA -0.07 0.17 0.91 -0.75 4.34 4.58 1a7qH1 ARG 266 HB2 -0.05 0.04 0.07 -0.04 1.90 1.92 1a7qH1 ARG 266 HB3 -0.08 -0.01 0.19 -0.04 1.80 1.85 1a7qH1 ARG 266 HG2 -0.03 -0.02 -0.15 -0.04 1.67 1.44 1a7qH1 ARG 266 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1a7qH1 ARG 266 HD2 -0.13 0.39 -0.02 -0.04 3.22 3.43 1a7qH1 ARG 266 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.08 1a7qH1 LEU 267 H -0.18 0.30 -0.09 -0.55 8.37 7.86 1a7qH1 LEU 267 HA -0.11 0.37 1.15 -0.75 4.35 4.99 1a7qH1 LEU 267 HB2 -0.23 0.02 0.02 -0.04 1.64 1.41 1a7qH1 LEU 267 HB3 0.02 -0.06 -0.13 -0.04 1.64 1.43 1a7qH1 LEU 267 HG -0.04 0.05 -0.20 -0.04 1.64 1.40 1a7qH1 LEU 267 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.80 1a7qH1 LEU 267 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.71 1a7qH1 SER 268 H -0.07 0.49 0.37 -0.55 8.46 8.71 1a7qH1 SER 268 HA -0.01 0.24 0.99 -0.75 4.49 4.96 1a7qH1 SER 268 HB2 0.01 -0.09 -0.40 -0.04 3.95 3.42 1a7qH1 SER 268 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 1a7qH1 ILE 269 H 0.27 0.26 0.19 -0.55 8.25 8.43 1a7qH1 ILE 269 HA 0.04 0.37 1.06 -0.75 4.18 4.90 1a7qH1 ILE 269 HB 0.03 -0.01 0.02 -0.04 1.89 1.88 1a7qH1 ILE 269 HG12 -0.21 0.05 -0.06 -0.04 1.49 1.23 1a7qH1 ILE 269 HG13 0.12 -0.12 -0.45 -0.04 1.21 0.72 1a7qH1 ILE 269 HG23 0.21 0.02 -0.15 -0.04 0.93 0.96 1a7qH1 ILE 269 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 1a7qH1 SER 270 H 0.21 0.51 0.37 -0.55 8.46 8.99 1a7qH1 SER 270 HA 0.14 0.18 0.73 -0.75 4.49 4.79 1a7qH1 SER 270 HB2 0.15 0.00 0.13 -0.04 3.95 4.19 1a7qH1 SER 270 HB3 0.12 0.07 -0.31 -0.04 3.93 3.77 1a7qH1 LYS 271 H 0.19 0.34 0.27 -0.55 8.42 8.66 1a7qH1 LYS 271 HA -0.01 0.11 0.92 -0.75 4.32 4.59 1a7qH1 LYS 271 HB2 -0.03 0.08 0.02 -0.04 1.87 1.90 1a7qH1 LYS 271 HB3 0.02 0.03 -0.15 -0.04 1.79 1.66 1a7qH1 LYS 271 HG2 0.08 -0.02 -0.08 -0.04 1.46 1.40 1a7qH1 LYS 271 HG3 0.06 -0.09 -0.25 -0.04 1.46 1.14 1a7qH1 LYS 271 HD2 0.02 -0.07 -0.15 -0.04 1.69 1.45 1a7qH1 LYS 271 HD3 0.03 0.01 -0.13 -0.04 1.68 1.56 1a7qH1 LYS 271 HE2 0.08 0.07 -0.10 -0.04 2.99 3.00 1a7qH1 LYS 271 HE3 0.07 -0.09 -0.08 -0.04 2.99 2.85 1a7qH1 ASP 272 H -0.00 0.91 0.31 -0.55 8.40 9.06 1a7qH1 ASP 272 HA 0.11 0.14 0.89 -0.75 4.63 5.02 1a7qH1 ASP 272 HB2 0.34 0.10 -0.03 -0.04 2.71 3.07 1a7qH1 ASP 272 HB3 0.16 -0.03 0.20 -0.04 2.70 2.99 1a7qH1 ASN 273 H 0.04 0.27 0.13 -0.55 8.53 8.43 1a7qH1 ASN 273 HA -0.01 0.07 0.30 -0.75 4.76 4.37 1a7qH1 ASN 273 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 1a7qH1 ASN 273 HB3 0.01 -0.00 0.05 -0.04 2.79 2.80 1a7qH1 ASN 273 HD21 0.04 0.14 -0.02 -0.04 7.03 7.15 1a7qH1 ASN 273 HD22 0.04 -0.02 0.04 -0.04 7.74 7.76 1a7qH1 SER 274 H 0.03 0.06 -0.12 -0.55 8.46 7.88 1a7qH1 SER 274 HA -0.00 0.16 0.41 -0.75 4.49 4.30 1a7qH1 SER 274 HB2 0.01 0.07 0.09 -0.04 3.95 4.07 1a7qH1 SER 274 HB3 0.02 -0.03 0.10 -0.04 3.93 3.97 1a7qH1 LYS 275 H 0.03 -0.00 -0.30 -0.55 8.42 7.59 1a7qH1 LYS 275 HA 0.00 0.14 0.51 -0.75 4.32 4.22 1a7qH1 SER 276 H -0.04 0.21 -0.35 -0.55 8.46 7.73 1a7qH1 SER 276 HA -0.12 -0.06 0.39 -0.75 4.49 3.95 1a7qH1 SER 276 HB2 -0.09 0.05 -0.40 -0.04 3.95 3.48 1a7qH1 SER 276 HB3 -0.14 0.03 0.49 -0.04 3.93 4.28 1a7qH1 GLN 277 H -0.10 0.31 0.07 -0.55 8.47 8.20 1a7qH1 GLN 277 HA -0.22 0.37 1.11 -0.75 4.36 4.87 1a7qH1 GLN 277 HB2 -0.18 -0.14 -0.05 -0.04 2.15 1.73 1a7qH1 GLN 277 HB3 -0.68 0.02 -0.11 -0.04 2.02 1.22 1a7qH1 GLN 277 HG2 -0.09 0.04 -0.05 -0.04 2.40 2.26 1a7qH1 GLN 277 HG3 -0.06 0.21 -0.51 -0.04 2.39 1.99 1a7qH1 GLN 277 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.93 1a7qH1 GLN 277 HE22 0.03 0.04 -0.06 -0.04 7.69 7.65 1a7qH1 VAL 278 H -0.31 0.57 0.37 -0.55 8.24 8.32 1a7qH1 VAL 278 HA -0.23 0.16 1.00 -0.75 4.13 4.30 1a7qH1 VAL 278 HB -0.08 -0.05 0.06 -0.04 2.12 2.01 1a7qH1 VAL 278 HG13 0.23 0.02 -0.07 -0.04 0.97 1.11 1a7qH1 VAL 278 HG23 -0.11 0.00 -0.17 -0.04 0.95 0.63 1a7qH1 PHE 279 H 0.09 0.87 0.44 -0.55 8.34 9.18 1a7qH1 PHE 279 HA 0.13 0.32 1.15 -0.75 4.62 5.46 1a7qH1 PHE 279 HB2 0.00 -0.08 -0.10 -0.04 3.15 2.93 1a7qH1 PHE 279 HB3 -0.04 0.07 -0.01 -0.04 3.06 3.04 1a7qH1 PHE 279 HD2 0.04 0.03 -0.26 -0.04 7.28 7.04 1a7qH1 PHE 279 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.15 1a7qH1 PHE 279 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.15 1a7qH1 LEU 280 H -0.21 0.59 0.37 -0.55 8.37 8.57 1a7qH1 LEU 280 HA -0.46 0.27 1.07 -0.75 4.35 4.48 1a7qH1 LEU 280 HB2 -2.53 -0.00 -0.09 -0.04 1.64 -1.02 1a7qH1 LEU 280 HB3 -1.55 -0.07 0.03 -0.04 1.64 0.02 1a7qH1 LEU 280 HG -0.48 0.05 -0.49 -0.04 1.64 0.68 1a7qH1 LEU 280 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.39 1a7qH1 LEU 280 HD23 -0.50 -0.02 -0.18 -0.04 0.89 0.15 1a7qH1 GLU 281 H -0.19 0.75 0.39 -0.55 8.60 9.01 1a7qH1 GLU 281 HA -0.18 0.35 1.29 -0.75 4.29 4.99 1a7qH1 GLU 281 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.95 1a7qH1 GLU 281 HB3 -0.11 0.03 0.04 -0.04 1.99 1.92 1a7qH1 GLU 281 HG2 -0.10 0.05 -0.12 -0.04 2.34 2.13 1a7qH1 GLU 281 HG3 -0.06 -0.06 -0.32 -0.04 2.34 1.85 1a7qH1 MET 282 H -0.16 0.48 0.30 -0.55 8.47 8.54 1a7qH1 MET 282 HA -0.12 0.46 0.93 -0.75 4.52 5.04 1a7qH1 MET 282 HB2 -0.17 -0.09 -0.25 -0.04 2.15 1.61 1a7qH1 MET 282 HB3 -0.16 -0.07 0.01 -0.04 2.03 1.77 1a7qH1 MET 282 HG2 -0.10 0.19 -0.02 -0.04 2.63 2.65 1a7qH1 MET 282 HG3 -0.08 0.02 -0.07 -0.04 2.56 2.39 1a7qH1 MET 282 HE3 0.01 -0.02 -0.15 -0.04 2.10 1.90 1a7qH1 ASP 283 H -0.10 0.63 0.29 -0.55 8.40 8.66 1a7qH1 ASP 283 HA -0.09 0.02 0.75 -0.75 4.63 4.56 1a7qH1 ASP 283 HB2 -0.08 0.08 0.11 -0.04 2.71 2.79 1a7qH1 ASP 283 HB3 -0.07 -0.02 -0.02 -0.04 2.70 2.55 1a7qH1 SER 284 H -0.08 0.14 0.04 -0.55 8.46 8.01 1a7qH1 SER 284 HA -0.09 0.01 0.32 -0.75 4.49 3.98 1a7qH1 LEU 285 H -0.13 0.48 -0.13 -0.55 8.37 8.05 1a7qH1 LEU 285 HA -0.25 0.10 0.36 -0.75 4.35 3.79 1a7qH1 LEU 285 HB2 -0.07 -0.11 -0.08 -0.04 1.64 1.34 1a7qH1 LEU 285 HB3 -0.06 0.01 -0.15 -0.04 1.64 1.40 1a7qH1 LEU 285 HG -0.11 0.22 -0.26 -0.04 1.64 1.44 1a7qH1 LEU 285 HD13 -0.08 -0.02 -0.42 -0.04 0.93 0.37 1a7qH1 LEU 285 HD23 -0.11 0.00 -0.20 -0.04 0.89 0.54 1a7qH1 HIS 286 H -0.11 0.22 0.19 -0.55 8.41 8.16 1a7qH1 HIS 286 HA 0.00 0.16 0.78 -0.75 4.63 4.83 1a7qH1 HIS 286 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.20 1a7qH1 HIS 286 HB3 0.01 -0.06 0.09 -0.04 3.20 3.20 1a7qH1 HIS 286 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1a7qH1 HIS 286 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 1a7qH1 THR 287 H 0.10 0.20 0.16 -0.55 8.28 8.19 1a7qH1 THR 287 HA 0.05 0.15 0.34 -0.75 4.39 4.18 1a7qH1 THR 287 HB 0.03 0.08 0.19 -0.04 4.32 4.58 1a7qH1 THR 287 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1a7qH1 ASP 288 H 0.11 0.02 -0.35 -0.55 8.40 7.63 1a7qH1 ASP 288 HA 0.05 0.20 0.51 -0.75 4.63 4.64 1a7qH1 ASP 288 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 1a7qH1 ASP 288 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 1a7qH1 ASP 289 H 0.09 0.42 -0.60 -0.55 8.40 7.77 1a7qH1 ASP 289 HA 0.11 0.11 0.51 -0.75 4.63 4.60 1a7qH1 ASP 289 HB2 0.04 0.08 0.03 -0.04 2.71 2.82 1a7qH1 ASP 289 HB3 0.11 -0.00 0.04 -0.04 2.70 2.80 1a7qH1 THR 290 H 0.07 0.26 -0.22 -0.55 8.28 7.83 1a7qH1 THR 290 HA 0.10 0.20 0.58 -0.75 4.39 4.52 1a7qH1 THR 290 HB 0.04 0.00 0.22 -0.04 4.32 4.54 1a7qH1 THR 290 HG23 0.04 -0.01 0.02 -0.04 1.22 1.22 1a7qH1 ALA 291 H 0.15 0.44 0.44 -0.55 8.40 8.89 1a7qH1 ALA 291 HA -0.01 0.09 0.59 -0.75 4.34 4.25 1a7qH1 ALA 291 HB3 -0.22 0.03 -0.38 -0.04 1.41 0.80 1a7qH1 ARG 292 H -0.09 0.67 0.30 -0.55 8.46 8.79 1a7qH1 ARG 292 HA -0.03 0.19 0.82 -0.75 4.34 4.57 1a7qH1 ARG 292 HB2 -0.06 -0.01 0.03 -0.04 1.90 1.82 1a7qH1 ARG 292 HB3 -0.16 -0.02 0.06 -0.04 1.80 1.64 1a7qH1 ARG 292 HG2 -0.73 -0.01 -0.18 -0.04 1.67 0.70 1a7qH1 ARG 292 HG3 -0.17 -0.04 -0.32 -0.04 1.67 1.10 1a7qH1 ARG 292 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.97 1a7qH1 ARG 292 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.07 1a7qH1 TYR 293 H 0.10 0.78 0.38 -0.55 8.29 9.00 1a7qH1 TYR 293 HA 0.10 0.20 0.98 -0.75 4.56 5.08 1a7qH1 TYR 293 HB2 0.06 -0.01 0.11 -0.04 3.06 3.18 1a7qH1 TYR 293 HB3 0.22 -0.02 -0.05 -0.04 2.98 3.09 1a7qH1 TYR 293 HD2 0.02 0.07 -0.11 -0.04 7.15 7.08 1a7qH1 TYR 293 HE2 -0.02 0.04 -0.07 -0.04 6.85 6.75 1a7qH1 TYR 294 H 0.40 0.95 0.39 -0.55 8.29 9.48 1a7qH1 TYR 294 HA 0.18 0.07 1.07 -0.75 4.56 5.12 1a7qH1 TYR 294 HB2 0.28 -0.00 0.01 -0.04 3.06 3.30 1a7qH1 TYR 294 HB3 0.29 0.04 -0.17 -0.04 2.98 3.10 1a7qH1 TYR 294 HD2 0.22 0.06 -0.30 -0.04 7.15 7.09 1a7qH1 TYR 294 HE2 0.06 0.07 -0.24 -0.04 6.85 6.70 1a7qH1 CYS 295 H -0.03 0.09 0.17 -0.55 8.50 8.19 1a7qH1 CYS 295 HA -0.86 0.38 0.96 -0.75 4.58 4.31 1a7qH1 CYS 295 HB2 -0.94 0.06 -0.02 -0.04 2.97 2.03 1a7qH1 CYS 295 HB3 -2.03 0.00 -0.10 -0.04 2.97 0.80 1a7qH1 ALA 296 H -0.58 0.52 0.29 -0.55 8.40 8.07 1a7qH1 ALA 296 HA -0.50 0.21 1.00 -0.75 4.34 4.30 1a7qH1 ALA 296 HB3 -1.47 -0.00 -0.13 -0.04 1.41 -0.24 1a7qH1 ARG 297 H -0.31 0.67 0.29 -0.55 8.46 8.56 1a7qH1 ARG 297 HA -0.26 0.23 0.77 -0.75 4.34 4.32 1a7qH1 ARG 297 HB2 -0.43 0.02 0.02 -0.04 1.90 1.46 1a7qH1 ARG 297 HB3 -0.26 -0.14 0.08 -0.04 1.80 1.45 1a7qH1 ARG 297 HG2 -0.31 -0.00 -0.24 -0.04 1.67 1.07 1a7qH1 ARG 297 HG3 -0.47 0.10 0.03 -0.04 1.67 1.28 1a7qH1 ARG 297 HD2 -2.11 0.00 -0.12 -0.04 3.22 0.94 1a7qH1 ARG 297 HD3 -2.13 0.00 -0.12 -0.04 3.22 0.93 1a7qH1 GLU 298 H -0.16 0.74 0.31 -0.55 8.60 8.95 1a7qH1 GLU 298 HA -0.12 0.39 1.15 -0.75 4.29 4.95 1a7qH1 GLU 298 HB2 -0.21 0.00 -0.16 -0.04 2.09 1.69 1a7qH1 GLU 298 HB3 -0.21 -0.13 0.04 -0.04 1.99 1.65 1a7qH1 GLU 298 HG2 -0.13 -0.09 -0.30 -0.04 2.34 1.78 1a7qH1 GLU 298 HG3 -0.11 0.10 -0.07 -0.04 2.34 2.22 1a7qH1 ARG 299 H -0.04 0.63 0.21 -0.55 8.46 8.71 1a7qH1 ARG 299 HA 0.01 0.02 0.67 -0.75 4.34 4.29 1a7qH1 ARG 299 HB2 0.33 0.10 -0.08 -0.04 1.90 2.21 1a7qH1 ARG 299 HB3 0.07 -0.04 -0.12 -0.04 1.80 1.66 1a7qH1 ARG 299 HG2 0.06 0.04 -0.32 -0.04 1.67 1.41 1a7qH1 ARG 299 HG3 0.13 0.02 -0.04 -0.04 1.67 1.73 1a7qH1 ARG 299 HD2 0.17 -0.01 -0.08 -0.04 3.22 3.26 1a7qH1 ARG 299 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 1a7qH1 ASP 300 H -0.09 0.12 0.11 -0.55 8.40 7.99 1a7qH1 ASP 300 HA -0.21 -0.00 0.37 -0.75 4.63 4.03 1a7qH1 ASP 300 HB2 0.04 0.13 0.05 -0.04 2.71 2.90 1a7qH1 ASP 300 HB3 0.08 0.02 0.11 -0.04 2.70 2.87 1a7qH1 TYR 301 H -0.42 -0.01 -0.08 -0.55 8.29 7.24 1a7qH1 TYR 301 HA 0.02 -0.04 0.23 -0.75 4.56 4.01 1a7qH1 TYR 301 HB2 0.02 0.23 -0.10 -0.04 3.06 3.17 1a7qH1 TYR 301 HB3 0.01 0.00 0.15 -0.04 2.98 3.09 1a7qH1 TYR 301 HD2 0.03 0.05 -0.13 -0.04 7.15 7.06 1a7qH1 TYR 301 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 1a7qH1 ARG 302 H -0.00 0.09 -0.21 -0.55 8.46 7.79 1a7qH1 ARG 302 HA 0.05 0.05 0.40 -0.75 4.34 4.08 1a7qH1 ARG 302 HB2 0.04 -0.03 0.00 -0.04 1.90 1.87 1a7qH1 ARG 302 HB3 0.06 0.22 -0.16 -0.04 1.80 1.88 1a7qH1 ARG 302 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 1a7qH1 ARG 302 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.35 1a7qH1 ARG 302 HD2 0.04 -0.02 -0.08 -0.04 3.22 3.11 1a7qH1 ARG 302 HD3 0.05 0.31 -0.08 -0.04 3.22 3.47 1a7qH1 LEU 303 H 0.07 0.22 -0.03 -0.55 8.37 8.08 1a7qH1 LEU 303 HA -0.16 0.37 0.78 -0.75 4.35 4.59 1a7qH1 LEU 303 HB2 0.13 0.01 0.09 -0.04 1.64 1.82 1a7qH1 LEU 303 HB3 -0.61 0.03 -0.08 -0.04 1.64 0.94 1a7qH1 LEU 303 HG -0.00 -0.05 -0.17 -0.04 1.64 1.37 1a7qH1 LEU 303 HD13 -0.15 0.00 -0.15 -0.04 0.93 0.59 1a7qH1 LEU 303 HD23 -0.19 0.01 -0.31 -0.04 0.89 0.36 1a7qH1 ASP 304 H -0.08 0.31 0.09 -0.55 8.40 8.18 1a7qH1 ASP 304 HA -0.04 0.16 0.73 -0.75 4.63 4.73 1a7qH1 ASP 304 HB2 -0.24 0.01 0.01 -0.04 2.71 2.45 1a7qH1 ASP 304 HB3 -0.05 0.02 -0.04 -0.04 2.70 2.58 1a7qH1 TYR 305 H -0.04 0.20 0.09 -0.55 8.29 7.98 1a7qH1 TYR 305 HA 0.10 0.21 0.76 -0.75 4.56 4.88 1a7qH1 TYR 305 HB2 -0.21 -0.11 0.01 -0.04 3.06 2.71 1a7qH1 TYR 305 HB3 -0.05 0.08 -0.11 -0.04 2.98 2.87 1a7qH1 TYR 305 HD2 -0.12 -0.02 -0.06 -0.04 7.15 6.91 1a7qH1 TYR 305 HE2 -0.06 0.00 -0.02 -0.04 6.85 6.73 1a7qH1 TRP 306 H 0.36 0.27 0.17 -0.55 7.97 8.22 1a7qH1 TRP 306 HA -0.03 0.17 1.07 -0.75 4.62 5.08 1a7qH1 TRP 306 HB2 -0.05 -0.00 0.02 -0.04 3.23 3.15 1a7qH1 TRP 306 HB3 -0.06 0.13 0.03 -0.04 3.23 3.29 1a7qH1 TRP 306 HD1 -0.10 -0.07 -0.50 -0.04 7.22 6.50 1a7qH1 TRP 306 HE1 -0.10 0.24 -0.12 -0.04 10.20 10.18 1a7qH1 TRP 306 HE3 -0.36 0.04 -0.15 -0.04 7.59 7.08 1a7qH1 TRP 306 HZ2 -0.07 -0.02 -0.09 -0.04 7.44 7.23 1a7qH1 TRP 306 HZ3 -0.31 -0.03 -0.18 -0.04 7.13 6.57 1a7qH1 TRP 306 HH2 -0.07 -0.05 -0.14 -0.04 7.19 6.90 1a7qH1 GLY 307 H 0.17 0.48 0.30 -0.55 8.43 8.84 1a7qH1 GLY 307 HA2 0.13 0.34 0.83 -0.51 4.01 4.81 1a7qH1 GLY 307 HA3 0.12 -0.17 0.35 -0.51 4.01 3.81 1a7qH1 GLN 308 H 0.13 0.16 0.27 -0.55 8.47 8.48 1a7qH1 GLN 308 HA 0.22 0.17 0.69 -0.75 4.36 4.68 1a7qH1 GLN 308 HB2 0.08 -0.01 0.20 -0.04 2.15 2.39 1a7qH1 GLN 308 HB3 0.09 0.01 0.18 -0.04 2.02 2.26 1a7qH1 GLN 308 HG2 0.09 0.00 0.04 -0.04 2.40 2.49 1a7qH1 GLN 308 HG3 0.06 -0.01 0.07 -0.04 2.39 2.48 1a7qH1 GLN 308 HE21 0.05 -0.01 0.03 -0.04 6.97 6.99 1a7qH1 GLN 308 HE22 0.09 -0.01 0.09 -0.04 7.69 7.82 1a7qH1 GLY 309 H 0.14 -0.15 -0.13 -0.55 8.43 7.75 1a7qH1 GLY 309 HA2 -0.11 0.18 0.43 -0.51 4.01 4.00 1a7qH1 GLY 309 HA3 -0.46 0.13 0.47 -0.51 4.01 3.64 1a7qH1 THR 310 H -0.03 0.50 0.33 -0.55 8.28 8.54 1a7qH1 THR 310 HA 0.02 0.15 0.80 -0.75 4.39 4.61 1a7qH1 THR 310 HB 0.06 0.06 -0.26 -0.04 4.32 4.14 1a7qH1 THR 310 HG23 0.10 0.01 -0.15 -0.04 1.22 1.14 1a7qH1 THR 311 H 0.02 0.17 0.15 -0.55 8.28 8.08 1a7qH1 THR 311 HA 0.06 0.24 0.90 -0.75 4.39 4.83 1a7qH1 THR 311 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1a7qH1 THR 311 HG23 0.03 -0.00 -0.26 -0.04 1.22 0.95 1a7qH1 VAL 312 H 0.14 0.65 0.35 -0.55 8.24 8.83 1a7qH1 VAL 312 HA 0.02 0.28 0.90 -0.75 4.13 4.57 1a7qH1 VAL 312 HB 0.18 0.06 0.14 -0.04 2.12 2.46 1a7qH1 VAL 312 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 1a7qH1 VAL 312 HG23 -0.13 -0.02 -0.20 -0.04 0.95 0.55 1a7qH1 THR 313 H 0.02 0.53 0.16 -0.55 8.28 8.44 1a7qH1 THR 313 HA 0.04 0.13 0.97 -0.75 4.39 4.77 1a7qH1 THR 313 HB 0.01 -0.07 0.01 -0.04 4.32 4.24 1a7qH1 THR 313 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.05 1a7qH1 VAL 314 H 0.03 0.22 0.13 -0.55 8.24 8.07 1a7qH1 VAL 314 HA 0.00 0.36 0.64 -0.75 4.13 4.38 1a7qH1 VAL 314 HB 0.04 -0.00 0.08 -0.04 2.12 2.19 1a7qH1 VAL 314 HG13 0.01 -0.01 -0.60 -0.04 0.97 0.33 1a7qH1 VAL 314 HG23 0.02 0.02 -0.33 -0.04 0.95 0.62 1a7qH1 SER 315 H 0.00 0.96 0.35 -0.55 8.46 9.23 1a7qH1 SER 315 HA 0.01 0.03 0.67 -0.75 4.49 4.44 1a7qH1 SER 315 HB2 0.01 0.01 -0.65 -0.04 3.95 3.28 1a7qH1 SER 315 HB3 0.01 0.02 -0.15 -0.04 3.93 3.76 1a7qH1 SER 316 H 0.01 0.17 0.06 -0.55 8.46 8.15 1a7qH1 SER 316 HA 0.00 0.19 0.41 -0.75 4.49 4.34 1a7qH1 SER 316 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1a7qH1 SER 316 HB3 0.00 0.07 -0.07 -0.04 3.93 3.88