============================================================================= 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 -7.998 39.390 30.002 -99.200 -91.000 TYR 32 0.840 -3.009 40.050 28.417 -99.200 -91.000 TRP 36 1.040 -11.987 27.440 26.967 -99.200 -91.000 TRP6 36 1.020 -13.660 27.836 28.605 -99.200 -91.000 TRP 47 1.040 -3.907 23.266 27.515 -99.200 -91.000 TRP6 47 1.020 -3.340 22.638 25.336 -99.200 -91.000 TRP 52 1.040 -1.773 30.675 20.504 -99.200 -91.000 TRP6 52 1.020 0.276 31.214 21.540 -99.200 -91.000 TYR 59 0.840 -8.893 23.086 19.289 -99.200 -91.000 PHE 79 1.000 -18.487 32.634 22.749 -99.200 -91.000 HIS 86 0.900 -18.142 10.249 24.955 -99.200 -91.000 TYR 93 0.840 -15.512 21.013 31.218 -99.200 -91.000 TYR 94 0.840 -10.965 25.479 37.450 -99.200 -91.000 TYR 101 0.840 7.068 31.327 27.121 -99.200 -91.000 TYR 105 0.840 -4.771 38.261 37.171 -99.200 -91.000 TRP 106 1.040 -5.464 29.697 36.836 -99.200 -91.000 TRP6 106 1.020 -5.870 27.531 36.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7pH1 GLN 201 HA -0.06 -0.05 0.22 -0.75 4.36 3.71 1a7pH1 GLN 201 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1a7pH1 GLN 201 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1a7pH1 GLN 201 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 1a7pH1 GLN 201 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1a7pH1 GLN 201 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1a7pH1 GLN 201 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.62 1a7pH1 VAL 202 H -0.32 0.21 0.17 -0.55 8.24 7.75 1a7pH1 VAL 202 HA -0.10 0.25 0.77 -0.75 4.13 4.29 1a7pH1 VAL 202 HB -1.64 -0.05 0.08 -0.04 2.12 0.47 1a7pH1 VAL 202 HG13 -0.51 -0.03 -0.14 -0.04 0.97 0.25 1a7pH1 VAL 202 HG23 -0.47 0.01 -0.18 -0.04 0.95 0.28 1a7pH1 GLN 203 H -0.00 0.67 0.31 -0.55 8.47 8.91 1a7pH1 GLN 203 HA -0.00 0.16 0.73 -0.75 4.36 4.49 1a7pH1 GLN 203 HB2 -0.02 0.07 -0.10 -0.04 2.15 2.06 1a7pH1 GLN 203 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.93 1a7pH1 GLN 203 HG2 -0.01 -0.00 -0.30 -0.04 2.40 2.04 1a7pH1 GLN 203 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 1a7pH1 GLN 203 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.84 1a7pH1 GLN 203 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.51 1a7pH1 LEU 204 H 0.04 0.34 0.09 -0.55 8.37 8.29 1a7pH1 LEU 204 HA -0.01 0.26 0.75 -0.75 4.35 4.60 1a7pH1 LEU 204 HB2 0.03 -0.02 -0.21 -0.04 1.64 1.40 1a7pH1 LEU 204 HB3 -0.05 -0.05 -0.12 -0.04 1.64 1.38 1a7pH1 LEU 204 HG 0.12 0.09 -0.19 -0.04 1.64 1.63 1a7pH1 LEU 204 HD13 -0.00 -0.04 -0.51 -0.04 0.93 0.33 1a7pH1 LEU 204 HD23 -0.12 0.00 -0.32 -0.04 0.89 0.41 1a7pH1 GLN 205 H -0.01 0.63 0.23 -0.55 8.47 8.78 1a7pH1 GLN 205 HA 0.05 0.01 0.93 -0.75 4.36 4.59 1a7pH1 GLN 205 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 1a7pH1 GLN 205 HB3 0.03 0.08 0.01 -0.04 2.02 2.10 1a7pH1 GLN 205 HG2 0.04 0.02 0.11 -0.04 2.40 2.53 1a7pH1 GLN 205 HG3 0.02 -0.06 -0.38 -0.04 2.39 1.92 1a7pH1 GLN 205 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1a7pH1 GLN 205 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1a7pH1 GLU 206 H 0.07 0.08 0.23 -0.55 8.60 8.44 1a7pH1 GLU 206 HA 0.12 0.39 1.01 -0.75 4.29 5.06 1a7pH1 GLU 206 HB2 0.12 -0.01 -0.08 -0.04 2.09 2.08 1a7pH1 GLU 206 HB3 0.24 0.07 -0.05 -0.04 1.99 2.20 1a7pH1 GLU 206 HG2 0.29 0.14 -0.06 -0.04 2.34 2.68 1a7pH1 GLU 206 HG3 0.08 0.00 -0.08 -0.04 2.34 2.30 1a7pH1 SER 207 H 0.12 0.58 0.42 -0.55 8.46 9.04 1a7pH1 SER 207 HA 0.05 0.09 0.73 -0.75 4.49 4.60 1a7pH1 SER 207 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 1a7pH1 SER 207 HB3 0.04 0.05 0.03 -0.04 3.93 4.00 1a7pH1 GLY 208 H 0.02 0.24 0.22 -0.55 8.43 8.37 1a7pH1 GLY 208 HA2 -0.02 0.26 0.91 -0.51 4.01 4.65 1a7pH1 GLY 208 HA3 -0.03 0.00 0.30 -0.51 4.01 3.77 1a7pH1 PRO 209 HA -0.02 0.13 0.56 -0.51 4.44 4.60 1a7pH1 PRO 209 HB2 -0.04 0.09 -0.01 -0.04 2.28 2.27 1a7pH1 PRO 209 HB3 -0.04 0.01 0.09 -0.04 2.02 2.05 1a7pH1 PRO 209 HG2 -0.07 0.10 -0.14 -0.04 2.03 1.88 1a7pH1 PRO 209 HG3 -0.09 -0.03 0.06 -0.04 2.03 1.93 1a7pH1 PRO 209 HD2 -0.10 0.07 0.15 -0.04 3.68 3.76 1a7pH1 PRO 209 HD3 -0.08 0.34 0.28 -0.04 3.65 4.15 1a7pH1 GLY 210 H -0.02 0.09 -0.18 -0.55 8.43 7.77 1a7pH1 GLY 210 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 1a7pH1 GLY 210 HA3 -0.00 0.02 0.52 -0.51 4.01 4.04 1a7pH1 LEU 211 H -0.01 0.14 0.28 -0.55 8.37 8.24 1a7pH1 LEU 211 HA -0.01 0.27 0.86 -0.75 4.35 4.73 1a7pH1 LEU 211 HB2 -0.00 -0.07 0.13 -0.04 1.64 1.66 1a7pH1 LEU 211 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 1a7pH1 LEU 211 HG -0.00 0.03 -0.10 -0.04 1.64 1.53 1a7pH1 LEU 211 HD13 0.00 0.08 0.01 -0.04 0.93 0.98 1a7pH1 LEU 211 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1a7pH1 VAL 212 H -0.02 0.70 0.47 -0.55 8.24 8.85 1a7pH1 VAL 212 HA -0.03 0.05 0.70 -0.75 4.13 4.10 1a7pH1 VAL 212 HB -0.04 0.08 -0.46 -0.04 2.12 1.66 1a7pH1 VAL 212 HG13 -0.05 -0.00 -0.24 -0.04 0.97 0.64 1a7pH1 VAL 212 HG23 -0.05 0.03 -0.00 -0.04 0.95 0.88 1a7pH1 ALA 213 H -0.03 0.12 0.15 -0.55 8.40 8.09 1a7pH1 ALA 213 HA -0.02 0.20 0.58 -0.75 4.34 4.34 1a7pH1 ALA 213 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1a7pH1 PRO 214 HA -0.05 0.05 0.18 -0.51 4.44 4.11 1a7pH1 PRO 214 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.23 1a7pH1 PRO 214 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1a7pH1 PRO 214 HG2 0.00 0.04 -0.01 -0.04 2.03 2.01 1a7pH1 PRO 214 HG3 0.01 0.02 -0.08 -0.04 2.03 1.93 1a7pH1 PRO 214 HD2 -0.01 0.06 -0.02 -0.04 3.68 3.66 1a7pH1 PRO 214 HD3 -0.01 0.12 -0.25 -0.04 3.65 3.47 1a7pH1 SER 215 H -0.11 0.64 0.17 -0.55 8.46 8.61 1a7pH1 SER 215 HA -0.10 -0.01 0.37 -0.75 4.49 4.00 1a7pH1 SER 215 HB2 -0.03 0.22 0.15 -0.04 3.95 4.24 1a7pH1 SER 215 HB3 -0.04 -0.07 0.15 -0.04 3.93 3.93 1a7pH1 GLN 216 H -0.06 0.40 -0.65 -0.55 8.47 7.61 1a7pH1 GLN 216 HA -0.05 0.11 0.64 -0.75 4.36 4.30 1a7pH1 GLN 216 HB2 -0.05 0.10 0.08 -0.04 2.15 2.24 1a7pH1 GLN 216 HB3 -0.05 -0.06 0.22 -0.04 2.02 2.09 1a7pH1 GLN 216 HG2 -0.04 0.06 0.01 -0.04 2.40 2.40 1a7pH1 GLN 216 HG3 -0.04 -0.05 0.08 -0.04 2.39 2.34 1a7pH1 GLN 216 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1a7pH1 GLN 216 HE22 -0.04 -0.03 0.07 -0.04 7.69 7.65 1a7pH1 SER 217 H -0.06 0.14 0.19 -0.55 8.46 8.18 1a7pH1 SER 217 HA -0.09 0.25 0.99 -0.75 4.49 4.88 1a7pH1 SER 217 HB2 -0.08 0.08 0.08 -0.04 3.95 3.99 1a7pH1 SER 217 HB3 -0.07 -0.06 0.10 -0.04 3.93 3.86 1a7pH1 LEU 218 H -0.12 0.69 0.32 -0.55 8.37 8.71 1a7pH1 LEU 218 HA -0.12 0.08 0.73 -0.75 4.35 4.28 1a7pH1 LEU 218 HB2 -0.14 0.01 -0.18 -0.04 1.64 1.28 1a7pH1 LEU 218 HB3 -0.18 -0.04 0.12 -0.04 1.64 1.50 1a7pH1 LEU 218 HG -0.24 0.02 -0.15 -0.04 1.64 1.23 1a7pH1 LEU 218 HD13 -0.46 -0.00 -0.22 -0.04 0.93 0.20 1a7pH1 LEU 218 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.54 1a7pH1 SER 219 H -0.12 0.27 0.12 -0.55 8.46 8.18 1a7pH1 SER 219 HA -0.13 0.31 0.93 -0.75 4.49 4.85 1a7pH1 SER 219 HB2 -0.09 -0.01 -0.25 -0.04 3.95 3.56 1a7pH1 SER 219 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.87 1a7pH1 ILE 220 H -0.19 0.72 0.37 -0.55 8.25 8.60 1a7pH1 ILE 220 HA -0.04 0.27 1.07 -0.75 4.18 4.72 1a7pH1 ILE 220 HB -0.58 -0.07 0.02 -0.04 1.89 1.22 1a7pH1 ILE 220 HG12 -0.18 0.00 -0.03 -0.04 1.49 1.24 1a7pH1 ILE 220 HG13 -0.32 -0.08 -0.40 -0.04 1.21 0.38 1a7pH1 ILE 220 HG23 0.21 0.02 -0.17 -0.04 0.93 0.95 1a7pH1 ILE 220 HD13 -0.62 -0.00 -0.13 -0.04 0.88 0.09 1a7pH1 THR 221 H 0.14 0.60 0.36 -0.55 8.28 8.83 1a7pH1 THR 221 HA 0.26 0.27 1.10 -0.75 4.39 5.26 1a7pH1 THR 221 HB 0.37 0.02 0.03 -0.04 4.32 4.69 1a7pH1 THR 221 HG23 0.23 0.01 -0.19 -0.04 1.22 1.24 1a7pH1 CYS 222 H 0.13 0.85 0.35 -0.55 8.50 9.28 1a7pH1 CYS 222 HA 0.04 0.14 0.75 -0.75 4.58 4.75 1a7pH1 CYS 222 HB2 -0.41 -0.04 -0.08 -0.04 2.97 2.40 1a7pH1 CYS 222 HB3 -0.15 0.02 0.17 -0.04 2.97 2.98 1a7pH1 THR 223 H -0.01 0.84 0.32 -0.55 8.28 8.88 1a7pH1 THR 223 HA -0.10 0.22 1.05 -0.75 4.39 4.81 1a7pH1 THR 223 HB -0.02 -0.04 0.12 -0.04 4.32 4.35 1a7pH1 THR 223 HG23 -0.05 0.03 -0.10 -0.04 1.22 1.06 1a7pH1 VAL 224 H -0.16 0.69 0.40 -0.55 8.24 8.62 1a7pH1 VAL 224 HA -0.10 0.31 1.06 -0.75 4.13 4.64 1a7pH1 VAL 224 HB -0.38 0.03 0.05 -0.04 2.12 1.77 1a7pH1 VAL 224 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1a7pH1 VAL 224 HG23 -0.58 0.03 -0.09 -0.04 0.95 0.27 1a7pH1 SER 225 H -0.11 0.66 0.40 -0.55 8.46 8.86 1a7pH1 SER 225 HA -0.17 0.13 0.85 -0.75 4.49 4.54 1a7pH1 SER 225 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 1a7pH1 SER 225 HB3 -0.06 0.05 -0.09 -0.04 3.93 3.80 1a7pH1 GLY 226 H -0.11 0.15 0.17 -0.55 8.43 8.09 1a7pH1 GLY 226 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.85 1a7pH1 GLY 226 HA3 -0.01 0.42 0.73 -0.51 4.01 4.63 1a7pH1 PHE 227 H -0.34 0.27 -0.11 -0.55 8.34 7.60 1a7pH1 PHE 227 HA -0.04 0.15 0.64 -0.75 4.62 4.60 1a7pH1 PHE 227 HB2 -0.23 -0.04 0.03 -0.04 3.15 2.87 1a7pH1 PHE 227 HB3 -0.29 0.14 -0.15 -0.04 3.06 2.72 1a7pH1 PHE 227 HD2 -0.22 0.12 -0.29 -0.04 7.28 6.85 1a7pH1 PHE 227 HE2 -0.18 0.04 -0.20 -0.04 7.38 6.99 1a7pH1 PHE 227 HZ -0.21 -0.02 -0.18 -0.04 7.32 6.87 1a7pH1 SER 228 H 0.26 0.17 0.12 -0.55 8.46 8.46 1a7pH1 SER 228 HA -0.08 0.19 0.68 -0.75 4.49 4.52 1a7pH1 SER 228 HB2 0.05 0.11 0.06 -0.04 3.95 4.13 1a7pH1 SER 228 HB3 0.16 0.03 0.16 -0.04 3.93 4.25 1a7pH1 LEU 229 H -0.07 0.24 0.19 -0.55 8.37 8.18 1a7pH1 LEU 229 HA 0.12 0.14 0.36 -0.75 4.35 4.21 1a7pH1 LEU 229 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.65 1a7pH1 LEU 229 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 1a7pH1 LEU 229 HG -0.23 0.04 -0.05 -0.04 1.64 1.37 1a7pH1 LEU 229 HD13 -0.10 -0.00 -0.23 -0.04 0.93 0.55 1a7pH1 LEU 229 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.68 1a7pH1 THR 230 H 0.06 -0.02 -0.32 -0.55 8.28 7.45 1a7pH1 THR 230 HA 0.06 0.38 0.84 -0.75 4.39 4.91 1a7pH1 THR 230 HB 0.03 0.03 0.08 -0.04 4.32 4.42 1a7pH1 THR 230 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 1a7pH1 GLY 231 H 0.16 0.28 -0.22 -0.55 8.43 8.11 1a7pH1 GLY 231 HA2 -0.06 0.20 0.90 -0.51 4.01 4.54 1a7pH1 GLY 231 HA3 -0.11 -0.01 0.32 -0.51 4.01 3.70 1a7pH1 TYR 232 H 0.20 0.30 -0.13 -0.55 8.29 8.11 1a7pH1 TYR 232 HA -0.04 0.15 0.81 -0.75 4.56 4.73 1a7pH1 TYR 232 HB2 0.12 -0.02 -0.12 -0.04 3.06 2.99 1a7pH1 TYR 232 HB3 -0.14 0.09 0.06 -0.04 2.98 2.95 1a7pH1 TYR 232 HD2 0.04 0.13 -0.10 -0.04 7.15 7.17 1a7pH1 TYR 232 HE2 -0.00 -0.06 -0.03 -0.04 6.85 6.71 1a7pH1 GLY 233 H -0.05 0.40 0.34 -0.55 8.43 8.57 1a7pH1 GLY 233 HA2 -0.10 0.32 0.82 -0.51 4.01 4.54 1a7pH1 GLY 233 HA3 -0.36 -0.08 0.32 -0.51 4.01 3.39 1a7pH1 VAL 234 H -0.15 0.58 0.33 -0.55 8.24 8.45 1a7pH1 VAL 234 HA -0.23 0.25 0.92 -0.75 4.13 4.32 1a7pH1 VAL 234 HB -0.14 -0.00 0.08 -0.04 2.12 2.01 1a7pH1 VAL 234 HG13 -0.46 -0.01 -0.14 -0.04 0.97 0.32 1a7pH1 VAL 234 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1a7pH1 ASN 235 H -0.33 0.74 0.35 -0.55 8.53 8.75 1a7pH1 ASN 235 HA -0.07 0.20 1.07 -0.75 4.76 5.21 1a7pH1 ASN 235 HB2 -0.26 0.02 -0.00 -0.04 2.88 2.59 1a7pH1 ASN 235 HB3 0.03 0.03 -0.19 -0.04 2.79 2.62 1a7pH1 ASN 235 HD21 -0.20 -0.04 -0.22 -0.04 7.03 6.53 1a7pH1 ASN 235 HD22 -0.22 0.04 -0.25 -0.04 7.74 7.27 1a7pH1 TRP 236 H 0.01 0.72 0.42 -0.55 7.97 8.57 1a7pH1 TRP 236 HA -0.00 0.32 0.86 -0.75 4.62 5.04 1a7pH1 TRP 236 HB2 -0.12 -0.04 0.07 -0.04 3.23 3.10 1a7pH1 TRP 236 HB3 0.01 0.01 -0.05 -0.04 3.23 3.15 1a7pH1 TRP 236 HD1 -0.05 -0.01 -0.22 -0.04 7.22 6.89 1a7pH1 TRP 236 HE1 -0.02 0.07 -0.38 -0.04 10.20 9.83 1a7pH1 TRP 236 HE3 0.14 0.10 -0.20 -0.04 7.59 7.58 1a7pH1 TRP 236 HZ2 -0.03 0.11 -0.38 -0.04 7.44 7.10 1a7pH1 TRP 236 HZ3 0.09 -0.01 -0.41 -0.04 7.13 6.76 1a7pH1 TRP 236 HH2 0.01 -0.01 -0.49 -0.04 7.19 6.66 1a7pH1 VAL 237 H 0.37 0.77 0.37 -0.55 8.24 9.19 1a7pH1 VAL 237 HA 0.19 0.14 1.00 -0.75 4.13 4.70 1a7pH1 VAL 237 HB 0.40 -0.01 -0.05 -0.04 2.12 2.42 1a7pH1 VAL 237 HG13 0.36 0.01 -0.24 -0.04 0.97 1.06 1a7pH1 VAL 237 HG23 0.18 -0.02 -0.33 -0.04 0.95 0.75 1a7pH1 ARG 238 H 0.10 0.67 0.37 -0.55 8.46 9.04 1a7pH1 ARG 238 HA -0.03 0.33 1.22 -0.75 4.34 5.11 1a7pH1 ARG 238 HB2 -0.90 0.04 -0.08 -0.04 1.90 0.93 1a7pH1 ARG 238 HB3 -0.65 -0.09 -0.17 -0.04 1.80 0.85 1a7pH1 ARG 238 HG2 -0.08 -0.02 -0.01 -0.04 1.67 1.52 1a7pH1 ARG 238 HG3 -0.13 0.04 -0.27 -0.04 1.67 1.27 1a7pH1 ARG 238 HD2 -0.33 0.10 -0.20 -0.04 3.22 2.76 1a7pH1 ARG 238 HD3 -0.17 -0.06 -0.14 -0.04 3.22 2.81 1a7pH1 GLN 239 H -0.07 0.53 0.22 -0.55 8.47 8.60 1a7pH1 GLN 239 HA 0.05 0.36 0.78 -0.75 4.36 4.79 1a7pH1 GLN 239 HB2 0.19 -0.07 -0.27 -0.04 2.15 1.96 1a7pH1 GLN 239 HB3 0.19 -0.07 0.07 -0.04 2.02 2.17 1a7pH1 GLN 239 HG2 0.06 -0.02 -0.31 -0.04 2.40 2.09 1a7pH1 GLN 239 HG3 0.06 0.19 -0.37 -0.04 2.39 2.22 1a7pH1 GLN 239 HE21 -0.00 -0.09 -0.05 -0.04 6.97 6.78 1a7pH1 GLN 239 HE22 0.02 0.31 -0.01 -0.04 7.69 7.97 1a7pH1 PRO 240 HA 0.01 0.21 0.57 -0.51 4.44 4.72 1a7pH1 PRO 240 HB2 0.02 -0.03 0.03 -0.04 2.28 2.25 1a7pH1 PRO 240 HB3 0.02 0.16 0.15 -0.04 2.02 2.31 1a7pH1 PRO 240 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1a7pH1 PRO 240 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.02 1a7pH1 PRO 240 HD2 0.02 0.10 0.12 -0.04 3.68 3.89 1a7pH1 PRO 240 HD3 0.01 0.18 0.06 -0.04 3.65 3.86 1a7pH1 PRO 241 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1a7pH1 PRO 241 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1a7pH1 PRO 241 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1a7pH1 PRO 241 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1a7pH1 PRO 241 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1a7pH1 PRO 241 HD2 0.02 0.13 0.19 -0.04 3.68 3.99 1a7pH1 PRO 241 HD3 0.02 0.23 0.16 -0.04 3.65 4.02 1a7pH1 GLY 242 H 0.02 0.10 0.17 -0.55 8.43 8.18 1a7pH1 GLY 242 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 1a7pH1 GLY 242 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1a7pH1 LYS 243 H 0.02 0.57 -0.51 -0.55 8.42 7.95 1a7pH1 LYS 243 HA 0.02 0.12 0.82 -0.75 4.32 4.52 1a7pH1 LYS 243 HB2 0.02 0.08 -0.01 -0.04 1.87 1.92 1a7pH1 LYS 243 HB3 0.02 -0.18 0.15 -0.04 1.79 1.75 1a7pH1 LYS 243 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1a7pH1 LYS 243 HG3 0.02 0.23 -0.26 -0.04 1.46 1.41 1a7pH1 LYS 243 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1a7pH1 LYS 243 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1a7pH1 LYS 243 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1a7pH1 LYS 243 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1a7pH1 GLY 244 H 0.03 0.06 0.11 -0.55 8.43 8.08 1a7pH1 GLY 244 HA2 0.02 0.16 0.71 -0.51 4.01 4.38 1a7pH1 GLY 244 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1a7pH1 LEU 245 H 0.04 0.06 0.14 -0.55 8.37 8.06 1a7pH1 LEU 245 HA 0.11 0.26 0.54 -0.75 4.35 4.50 1a7pH1 LEU 245 HB2 0.10 -0.05 0.03 -0.04 1.64 1.68 1a7pH1 LEU 245 HB3 0.17 -0.02 -0.08 -0.04 1.64 1.68 1a7pH1 LEU 245 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 1a7pH1 LEU 245 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1a7pH1 LEU 245 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1a7pH1 GLU 246 H 0.13 0.61 0.34 -0.55 8.60 9.13 1a7pH1 GLU 246 HA 0.15 0.06 0.85 -0.75 4.29 4.60 1a7pH1 GLU 246 HB2 0.07 0.06 -0.09 -0.04 2.09 2.09 1a7pH1 GLU 246 HB3 0.06 0.06 0.14 -0.04 1.99 2.21 1a7pH1 GLU 246 HG2 0.09 -0.00 -0.37 -0.04 2.34 2.02 1a7pH1 GLU 246 HG3 0.12 -0.04 -0.01 -0.04 2.34 2.38 1a7pH1 TRP 247 H 0.35 0.15 0.11 -0.55 7.97 8.03 1a7pH1 TRP 247 HA 0.10 0.11 0.74 -0.75 4.62 4.82 1a7pH1 TRP 247 HB2 0.07 0.02 0.04 -0.04 3.23 3.32 1a7pH1 TRP 247 HB3 0.07 -0.02 0.11 -0.04 3.23 3.35 1a7pH1 TRP 247 HD1 0.01 0.02 -0.06 -0.04 7.22 7.15 1a7pH1 TRP 247 HE1 -0.05 0.02 -0.17 -0.04 10.20 9.95 1a7pH1 TRP 247 HE3 0.08 -0.03 -0.18 -0.04 7.59 7.42 1a7pH1 TRP 247 HZ2 -0.02 -0.00 -0.27 -0.04 7.44 7.11 1a7pH1 TRP 247 HZ3 0.09 0.04 -0.43 -0.04 7.13 6.78 1a7pH1 TRP 247 HH2 0.07 -0.02 -0.40 -0.04 7.19 6.80 1a7pH1 LEU 248 H -0.39 0.64 0.43 -0.55 8.37 8.50 1a7pH1 LEU 248 HA -0.19 0.12 0.93 -0.75 4.35 4.47 1a7pH1 LEU 248 HB2 -0.03 0.05 0.01 -0.04 1.64 1.63 1a7pH1 LEU 248 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1a7pH1 LEU 248 HG 0.03 0.02 -0.15 -0.04 1.64 1.51 1a7pH1 LEU 248 HD13 0.14 -0.01 -0.22 -0.04 0.93 0.80 1a7pH1 LEU 248 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1a7pH1 GLY 249 H -1.03 0.35 0.36 -0.55 8.43 7.56 1a7pH1 GLY 249 HA2 -1.44 0.01 0.34 -0.51 4.01 2.41 1a7pH1 GLY 249 HA3 -0.44 0.16 0.60 -0.51 4.01 3.82 1a7pH1 MET 250 H -0.18 0.69 0.42 -0.55 8.47 8.85 1a7pH1 MET 250 HA -0.03 0.29 0.83 -0.75 4.52 4.86 1a7pH1 MET 250 HB2 -0.16 0.03 -0.10 -0.04 2.15 1.89 1a7pH1 MET 250 HB3 0.27 -0.03 -0.22 -0.04 2.03 2.01 1a7pH1 MET 250 HG2 0.21 -0.06 -0.04 -0.04 2.63 2.70 1a7pH1 MET 250 HG3 -0.32 0.02 -0.43 -0.04 2.56 1.79 1a7pH1 MET 250 HE3 -1.09 -0.00 -0.20 -0.04 2.10 0.76 1a7pH1 ILE 251 H -0.09 0.58 0.33 -0.55 8.25 8.53 1a7pH1 ILE 251 HA 0.08 0.27 0.98 -0.75 4.18 4.75 1a7pH1 ILE 251 HB 0.08 -0.02 -0.12 -0.04 1.89 1.79 1a7pH1 ILE 251 HG12 0.09 0.07 -0.19 -0.04 1.49 1.43 1a7pH1 ILE 251 HG13 0.12 0.15 -0.17 -0.04 1.21 1.27 1a7pH1 ILE 251 HG23 0.02 0.00 0.03 -0.04 0.93 0.95 1a7pH1 ILE 251 HD13 0.10 0.00 -0.14 -0.04 0.88 0.80 1a7pH1 TRP 252 H 0.41 0.95 0.21 -0.55 7.97 8.99 1a7pH1 TRP 252 HA 0.01 0.04 0.54 -0.75 4.62 4.46 1a7pH1 TRP 252 HB2 0.01 -0.05 0.05 -0.04 3.23 3.20 1a7pH1 TRP 252 HB3 -0.00 -0.09 0.02 -0.04 3.23 3.12 1a7pH1 TRP 252 HD1 0.01 0.20 -0.31 -0.04 7.22 7.08 1a7pH1 TRP 252 HE1 0.05 0.01 -0.18 -0.04 10.20 10.03 1a7pH1 TRP 252 HE3 -0.03 -0.03 -0.01 -0.04 7.59 7.47 1a7pH1 TRP 252 HZ2 0.02 0.02 -0.09 -0.04 7.44 7.34 1a7pH1 TRP 252 HZ3 -0.08 0.00 -0.03 -0.04 7.13 6.98 1a7pH1 TRP 252 HH2 -0.03 0.00 -0.05 -0.04 7.19 7.06 1a7pH1 GLY 253 H 0.24 0.08 -0.04 -0.55 8.43 8.17 1a7pH1 GLY 253 HA2 0.10 0.42 0.36 -0.51 4.01 4.38 1a7pH1 GLY 253 HA3 0.11 0.10 0.20 -0.51 4.01 3.90 1a7pH1 ASP 254 H 0.19 -0.05 -0.32 -0.55 8.40 7.68 1a7pH1 ASP 254 HA 0.06 0.21 0.55 -0.75 4.63 4.70 1a7pH1 ASP 254 HB2 0.02 0.03 0.17 -0.04 2.71 2.90 1a7pH1 ASP 254 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 1a7pH1 GLY 255 H 0.15 0.76 -0.36 -0.55 8.43 8.42 1a7pH1 GLY 255 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 1a7pH1 GLY 255 HA3 0.08 0.12 0.56 -0.51 4.01 4.26 1a7pH1 ASN 256 H 0.13 -0.05 -0.35 -0.55 8.53 7.72 1a7pH1 ASN 256 HA 0.08 0.15 0.59 -0.75 4.76 4.83 1a7pH1 ASN 256 HB2 -0.07 -0.11 0.02 -0.04 2.88 2.68 1a7pH1 ASN 256 HB3 -0.01 0.08 0.03 -0.04 2.79 2.85 1a7pH1 ASN 256 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1a7pH1 ASN 256 HD22 0.01 0.03 0.07 -0.04 7.74 7.80 1a7pH1 THR 257 H 0.10 0.20 0.26 -0.55 8.28 8.30 1a7pH1 THR 257 HA 0.14 0.28 1.25 -0.75 4.39 5.30 1a7pH1 THR 257 HB -0.46 0.02 0.04 -0.04 4.32 3.88 1a7pH1 THR 257 HG23 0.06 0.07 -0.05 -0.04 1.22 1.25 1a7pH1 ASP 258 H -0.08 0.61 0.40 -0.55 8.40 8.78 1a7pH1 ASP 258 HA 0.10 0.18 0.88 -0.75 4.63 5.03 1a7pH1 ASP 258 HB2 0.44 -0.07 -0.00 -0.04 2.71 3.04 1a7pH1 ASP 258 HB3 0.40 0.04 0.02 -0.04 2.70 3.12 1a7pH1 TYR 259 H 0.24 0.22 0.17 -0.55 8.29 8.38 1a7pH1 TYR 259 HA -0.29 0.18 1.14 -0.75 4.56 4.84 1a7pH1 TYR 259 HB2 0.04 -0.04 -0.06 -0.04 3.06 2.96 1a7pH1 TYR 259 HB3 -0.05 0.11 0.05 -0.04 2.98 3.05 1a7pH1 TYR 259 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1a7pH1 TYR 259 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.63 1a7pH1 ASN 260 H -0.15 0.74 0.19 -0.55 8.53 8.77 1a7pH1 ASN 260 HA 0.41 0.00 0.50 -0.75 4.76 4.92 1a7pH1 ASN 260 HB2 0.07 0.19 0.03 -0.04 2.88 3.14 1a7pH1 ASN 260 HB3 0.00 0.05 0.25 -0.04 2.79 3.05 1a7pH1 ASN 260 HD21 0.16 -0.07 0.04 -0.04 7.03 7.12 1a7pH1 ASN 260 HD22 0.19 0.75 0.19 -0.04 7.74 8.83 1a7pH1 SER 261 H 0.22 0.16 0.22 -0.55 8.46 8.52 1a7pH1 SER 261 HA 0.13 0.10 0.29 -0.75 4.49 4.26 1a7pH1 SER 261 HB2 0.09 0.04 0.06 -0.04 3.95 4.09 1a7pH1 SER 261 HB3 0.13 0.05 0.14 -0.04 3.93 4.20 1a7pH1 ALA 262 H 0.11 0.05 -0.14 -0.55 8.40 7.87 1a7pH1 ALA 262 HA 0.05 0.10 0.34 -0.75 4.34 4.07 1a7pH1 ALA 262 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1a7pH1 LEU 263 H 0.05 0.19 -0.31 -0.55 8.37 7.76 1a7pH1 LEU 263 HA 0.01 0.19 0.86 -0.75 4.35 4.66 1a7pH1 LEU 263 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 1a7pH1 LEU 263 HB3 0.00 -0.00 0.06 -0.04 1.64 1.65 1a7pH1 LEU 263 HG 0.05 -0.18 -0.24 -0.04 1.64 1.23 1a7pH1 LEU 263 HD13 0.04 0.02 -0.05 -0.04 0.93 0.91 1a7pH1 LEU 263 HD23 0.04 0.03 -0.09 -0.04 0.89 0.84 1a7pH1 LYS 264 H 0.01 0.36 -0.13 -0.55 8.42 8.11 1a7pH1 LYS 264 HA -0.25 0.01 0.37 -0.75 4.32 3.69 1a7pH1 LYS 264 HB2 0.05 0.05 0.03 -0.04 1.87 1.96 1a7pH1 LYS 264 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1a7pH1 LYS 264 HG2 -0.07 0.02 -0.16 -0.04 1.46 1.21 1a7pH1 LYS 264 HG3 -0.26 -0.00 0.04 -0.04 1.46 1.19 1a7pH1 LYS 264 HD2 0.21 -0.05 -0.06 -0.04 1.69 1.75 1a7pH1 LYS 264 HD3 0.09 0.01 -0.01 -0.04 1.68 1.72 1a7pH1 LYS 264 HE2 0.22 -0.04 0.01 -0.04 2.99 3.14 1a7pH1 LYS 264 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 1a7pH1 SER 265 H -0.05 0.13 -0.23 -0.55 8.46 7.77 1a7pH1 SER 265 HA -0.08 0.07 0.49 -0.75 4.49 4.21 1a7pH1 SER 265 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.87 1a7pH1 SER 265 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.81 1a7pH1 ARG 266 H -0.07 0.50 -0.13 -0.55 8.46 8.21 1a7pH1 ARG 266 HA -0.06 0.17 0.97 -0.75 4.34 4.66 1a7pH1 ARG 266 HB2 -0.03 0.05 0.07 -0.04 1.90 1.94 1a7pH1 ARG 266 HB3 -0.04 0.05 0.18 -0.04 1.80 1.95 1a7pH1 ARG 266 HG2 0.00 -0.06 -0.15 -0.04 1.67 1.42 1a7pH1 ARG 266 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1a7pH1 ARG 266 HD2 -0.01 0.33 0.05 -0.04 3.22 3.55 1a7pH1 ARG 266 HD3 0.11 -0.05 -0.01 -0.04 3.22 3.22 1a7pH1 LEU 267 H -0.20 0.28 -0.10 -0.55 8.37 7.81 1a7pH1 LEU 267 HA -0.13 0.34 1.11 -0.75 4.35 4.92 1a7pH1 LEU 267 HB2 -0.40 0.01 -0.03 -0.04 1.64 1.19 1a7pH1 LEU 267 HB3 -0.07 -0.07 -0.14 -0.04 1.64 1.32 1a7pH1 LEU 267 HG -0.09 0.14 -0.13 -0.04 1.64 1.52 1a7pH1 LEU 267 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.77 1a7pH1 LEU 267 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 1a7pH1 SER 268 H -0.07 0.50 0.29 -0.55 8.46 8.63 1a7pH1 SER 268 HA 0.05 0.08 0.72 -0.75 4.49 4.59 1a7pH1 SER 268 HB2 -0.05 0.09 -0.16 -0.04 3.95 3.79 1a7pH1 SER 268 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.84 1a7pH1 ILE 269 H 0.35 0.26 0.15 -0.55 8.25 8.45 1a7pH1 ILE 269 HA 0.14 0.35 1.03 -0.75 4.18 4.94 1a7pH1 ILE 269 HB 0.12 -0.02 0.02 -0.04 1.89 1.97 1a7pH1 ILE 269 HG12 0.03 0.04 -0.03 -0.04 1.49 1.49 1a7pH1 ILE 269 HG13 0.17 -0.08 -0.42 -0.04 1.21 0.85 1a7pH1 ILE 269 HG23 0.28 0.01 -0.14 -0.04 0.93 1.04 1a7pH1 ILE 269 HD13 0.08 -0.00 -0.21 -0.04 0.88 0.70 1a7pH1 SER 270 H 0.25 0.51 0.31 -0.55 8.46 8.99 1a7pH1 SER 270 HA 0.16 0.17 0.65 -0.75 4.49 4.72 1a7pH1 SER 270 HB2 0.17 0.00 0.16 -0.04 3.95 4.25 1a7pH1 SER 270 HB3 0.14 0.06 -0.11 -0.04 3.93 3.98 1a7pH1 LYS 271 H 0.17 0.33 0.27 -0.55 8.42 8.64 1a7pH1 LYS 271 HA -0.06 0.15 0.88 -0.75 4.32 4.54 1a7pH1 LYS 271 HB2 -0.04 0.06 0.06 -0.04 1.87 1.92 1a7pH1 LYS 271 HB3 0.01 0.02 -0.05 -0.04 1.79 1.74 1a7pH1 LYS 271 HG2 0.08 -0.00 -0.06 -0.04 1.46 1.43 1a7pH1 LYS 271 HG3 0.06 -0.10 -0.23 -0.04 1.46 1.15 1a7pH1 LYS 271 HD2 0.01 -0.09 -0.14 -0.04 1.69 1.43 1a7pH1 LYS 271 HD3 0.03 0.03 -0.11 -0.04 1.68 1.59 1a7pH1 LYS 271 HE2 0.08 0.02 -0.08 -0.04 2.99 2.96 1a7pH1 LYS 271 HE3 0.06 -0.09 -0.08 -0.04 2.99 2.85 1a7pH1 ASP 272 H -0.04 0.81 0.26 -0.55 8.40 8.88 1a7pH1 ASP 272 HA 0.11 0.15 0.81 -0.75 4.63 4.94 1a7pH1 ASP 272 HB2 0.33 0.11 -0.01 -0.04 2.71 3.10 1a7pH1 ASP 272 HB3 0.14 -0.03 0.20 -0.04 2.70 2.97 1a7pH1 ASN 273 H 0.04 0.27 0.08 -0.55 8.53 8.37 1a7pH1 ASN 273 HA -0.02 0.08 0.41 -0.75 4.76 4.47 1a7pH1 ASN 273 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 1a7pH1 ASN 273 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 1a7pH1 ASN 273 HD21 0.04 0.14 -0.02 -0.04 7.03 7.15 1a7pH1 ASN 273 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1a7pH1 SER 274 H 0.02 0.05 -0.16 -0.55 8.46 7.82 1a7pH1 SER 274 HA -0.00 0.11 0.44 -0.75 4.49 4.28 1a7pH1 SER 274 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 1a7pH1 SER 274 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 1a7pH1 LYS 275 H 0.02 0.01 -0.18 -0.55 8.42 7.71 1a7pH1 LYS 275 HA -0.00 0.19 0.67 -0.75 4.32 4.42 1a7pH1 LYS 275 HB2 0.07 -0.04 0.05 -0.04 1.87 1.91 1a7pH1 LYS 275 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 1a7pH1 LYS 275 HG2 0.03 0.02 -0.13 -0.04 1.46 1.34 1a7pH1 LYS 275 HG3 0.07 -0.06 -0.01 -0.04 1.46 1.42 1a7pH1 LYS 275 HD2 0.05 0.04 -0.00 -0.04 1.69 1.73 1a7pH1 LYS 275 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1a7pH1 LYS 275 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1a7pH1 LYS 275 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 1a7pH1 SER 276 H -0.05 0.14 -0.41 -0.55 8.46 7.60 1a7pH1 SER 276 HA -0.13 -0.05 0.35 -0.75 4.49 3.91 1a7pH1 SER 276 HB2 -0.10 0.14 -0.34 -0.04 3.95 3.62 1a7pH1 SER 276 HB3 -0.16 0.05 0.49 -0.04 3.93 4.27 1a7pH1 GLN 277 H -0.11 0.28 0.07 -0.55 8.47 8.16 1a7pH1 GLN 277 HA -0.21 0.39 1.22 -0.75 4.36 5.00 1a7pH1 GLN 277 HB2 -0.14 -0.13 -0.03 -0.04 2.15 1.82 1a7pH1 GLN 277 HB3 -0.61 0.01 -0.13 -0.04 2.02 1.25 1a7pH1 GLN 277 HG2 -0.08 0.03 -0.08 -0.04 2.40 2.23 1a7pH1 GLN 277 HG3 -0.06 0.19 -0.46 -0.04 2.39 2.02 1a7pH1 GLN 277 HE21 0.09 -0.02 -0.07 -0.04 6.97 6.93 1a7pH1 GLN 277 HE22 0.03 0.03 -0.08 -0.04 7.69 7.63 1a7pH1 VAL 278 H -0.29 0.71 0.41 -0.55 8.24 8.52 1a7pH1 VAL 278 HA -0.25 0.15 1.05 -0.75 4.13 4.32 1a7pH1 VAL 278 HB -0.14 -0.05 0.08 -0.04 2.12 1.97 1a7pH1 VAL 278 HG13 0.20 0.02 -0.09 -0.04 0.97 1.07 1a7pH1 VAL 278 HG23 -0.12 -0.00 -0.14 -0.04 0.95 0.64 1a7pH1 PHE 279 H 0.08 0.84 0.39 -0.55 8.34 9.10 1a7pH1 PHE 279 HA 0.20 0.32 1.18 -0.75 4.62 5.57 1a7pH1 PHE 279 HB2 0.05 -0.09 -0.06 -0.04 3.15 3.01 1a7pH1 PHE 279 HB3 -0.00 0.07 -0.05 -0.04 3.06 3.04 1a7pH1 PHE 279 HD2 0.05 0.02 -0.26 -0.04 7.28 7.06 1a7pH1 PHE 279 HE2 0.03 -0.01 -0.23 -0.04 7.38 7.13 1a7pH1 PHE 279 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.14 1a7pH1 LEU 280 H -0.13 0.67 0.37 -0.55 8.37 8.74 1a7pH1 LEU 280 HA -0.36 0.23 0.98 -0.75 4.35 4.45 1a7pH1 LEU 280 HB2 -2.65 -0.01 -0.11 -0.04 1.64 -1.17 1a7pH1 LEU 280 HB3 -1.44 -0.06 0.04 -0.04 1.64 0.13 1a7pH1 LEU 280 HG -0.50 0.01 -0.43 -0.04 1.64 0.68 1a7pH1 LEU 280 HD13 -0.35 0.02 -0.09 -0.04 0.93 0.46 1a7pH1 LEU 280 HD23 -0.57 -0.02 -0.17 -0.04 0.89 0.09 1a7pH1 LYS 281 H -0.15 0.65 0.35 -0.55 8.42 8.71 1a7pH1 LYS 281 HA -0.16 0.36 1.13 -0.75 4.32 4.90 1a7pH1 LYS 281 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 1a7pH1 LYS 281 HB3 -0.09 0.05 0.06 -0.04 1.79 1.76 1a7pH1 LYS 281 HG2 -0.07 0.06 -0.32 -0.04 1.46 1.08 1a7pH1 LYS 281 HG3 -0.03 0.00 -0.28 -0.04 1.46 1.12 1a7pH1 LYS 281 HD2 -0.06 -0.01 -0.11 -0.04 1.69 1.47 1a7pH1 LYS 281 HD3 -0.09 0.02 -0.08 -0.04 1.68 1.49 1a7pH1 LYS 281 HE2 -0.10 -0.04 -0.16 -0.04 2.99 2.65 1a7pH1 LYS 281 HE3 -0.17 -0.01 -0.11 -0.04 2.99 2.67 1a7pH1 MET 282 H -0.15 0.48 0.28 -0.55 8.47 8.53 1a7pH1 MET 282 HA -0.10 0.43 0.93 -0.75 4.52 5.02 1a7pH1 MET 282 HB2 -0.16 -0.12 0.07 -0.04 2.15 1.91 1a7pH1 MET 282 HB3 -0.09 0.10 -0.07 -0.04 2.03 1.93 1a7pH1 MET 282 HG2 -0.11 0.03 -0.24 -0.04 2.63 2.27 1a7pH1 MET 282 HG3 -0.20 -0.06 -0.22 -0.04 2.56 2.04 1a7pH1 MET 282 HE3 -0.02 0.03 -0.10 -0.04 2.10 1.96 1a7pH1 ASN 283 H -0.08 0.70 0.33 -0.55 8.53 8.93 1a7pH1 ASN 283 HA -0.08 -0.01 0.71 -0.75 4.76 4.63 1a7pH1 ASN 283 HB2 -0.06 -0.04 0.05 -0.04 2.88 2.79 1a7pH1 ASN 283 HB3 -0.07 0.14 0.12 -0.04 2.79 2.94 1a7pH1 ASN 283 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 1a7pH1 ASN 283 HD22 -0.05 0.09 0.06 -0.04 7.74 7.81 1a7pH1 SER 284 H -0.09 0.14 0.09 -0.55 8.46 8.06 1a7pH1 SER 284 HA -0.13 0.08 0.33 -0.75 4.49 4.02 1a7pH1 SER 284 HB2 -0.06 -0.04 -0.01 -0.04 3.95 3.79 1a7pH1 SER 284 HB3 -0.10 0.01 0.11 -0.04 3.93 3.91 1a7pH1 LEU 285 H -0.16 0.41 -0.06 -0.55 8.37 8.01 1a7pH1 LEU 285 HA -0.23 0.06 0.33 -0.75 4.35 3.76 1a7pH1 LEU 285 HB2 -0.11 -0.10 -0.08 -0.04 1.64 1.31 1a7pH1 LEU 285 HB3 -0.08 0.02 -0.23 -0.04 1.64 1.30 1a7pH1 LEU 285 HG -0.11 0.20 -0.32 -0.04 1.64 1.37 1a7pH1 LEU 285 HD13 -0.08 -0.01 -0.39 -0.04 0.93 0.41 1a7pH1 LEU 285 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.56 1a7pH1 HIS 286 H -0.07 0.20 0.20 -0.55 8.41 8.20 1a7pH1 HIS 286 HA 0.00 0.21 0.82 -0.75 4.63 4.90 1a7pH1 HIS 286 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.18 1a7pH1 HIS 286 HB3 0.01 -0.04 0.10 -0.04 3.20 3.23 1a7pH1 HIS 286 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.89 1a7pH1 HIS 286 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1a7pH1 THR 287 H 0.10 0.21 0.17 -0.55 8.28 8.21 1a7pH1 THR 287 HA 0.04 0.16 0.35 -0.75 4.39 4.19 1a7pH1 THR 287 HB 0.03 0.11 0.19 -0.04 4.32 4.61 1a7pH1 THR 287 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1a7pH1 ASP 288 H 0.11 -0.01 -0.41 -0.55 8.40 7.55 1a7pH1 ASP 288 HA 0.05 0.17 0.55 -0.75 4.63 4.65 1a7pH1 ASP 288 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 1a7pH1 ASP 288 HB3 0.07 0.03 -0.04 -0.04 2.70 2.71 1a7pH1 ASP 289 H 0.09 0.47 -0.43 -0.55 8.40 7.99 1a7pH1 ASP 289 HA 0.12 0.09 0.46 -0.75 4.63 4.55 1a7pH1 ASP 289 HB2 0.05 0.10 0.05 -0.04 2.71 2.88 1a7pH1 ASP 289 HB3 0.11 -0.01 0.02 -0.04 2.70 2.78 1a7pH1 THR 290 H 0.07 0.25 -0.42 -0.55 8.28 7.63 1a7pH1 THR 290 HA 0.10 0.08 0.41 -0.75 4.39 4.23 1a7pH1 THR 290 HB 0.05 0.02 0.20 -0.04 4.32 4.54 1a7pH1 THR 290 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1a7pH1 ALA 291 H 0.19 0.48 0.41 -0.55 8.40 8.93 1a7pH1 ALA 291 HA 0.01 0.07 0.39 -0.75 4.34 4.06 1a7pH1 ALA 291 HB3 -0.21 0.01 -0.38 -0.04 1.41 0.80 1a7pH1 ARG 292 H -0.03 0.59 0.18 -0.55 8.46 8.64 1a7pH1 ARG 292 HA 0.03 0.12 0.65 -0.75 4.34 4.39 1a7pH1 ARG 292 HB2 -0.03 -0.01 0.00 -0.04 1.90 1.82 1a7pH1 ARG 292 HB3 -0.05 0.03 0.11 -0.04 1.80 1.85 1a7pH1 ARG 292 HG2 -0.83 -0.01 -0.25 -0.04 1.67 0.54 1a7pH1 ARG 292 HG3 -0.20 -0.10 -0.29 -0.04 1.67 1.04 1a7pH1 ARG 292 HD2 -0.04 -0.06 -0.10 -0.04 3.22 2.98 1a7pH1 ARG 292 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.08 1a7pH1 TYR 293 H 0.21 0.74 0.28 -0.55 8.29 8.97 1a7pH1 TYR 293 HA 0.15 0.23 0.98 -0.75 4.56 5.17 1a7pH1 TYR 293 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 1a7pH1 TYR 293 HB3 0.21 -0.03 -0.07 -0.04 2.98 3.05 1a7pH1 TYR 293 HD2 -0.01 0.04 -0.16 -0.04 7.15 6.98 1a7pH1 TYR 293 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 1a7pH1 TYR 294 H 0.47 0.83 0.35 -0.55 8.29 9.39 1a7pH1 TYR 294 HA 0.24 0.03 0.95 -0.75 4.56 5.03 1a7pH1 TYR 294 HB2 0.35 -0.02 -0.05 -0.04 3.06 3.30 1a7pH1 TYR 294 HB3 0.34 0.06 -0.11 -0.04 2.98 3.23 1a7pH1 TYR 294 HD2 0.26 0.07 -0.28 -0.04 7.15 7.16 1a7pH1 TYR 294 HE2 0.08 0.07 -0.22 -0.04 6.85 6.74 1a7pH1 CYS 295 H 0.03 0.10 0.17 -0.55 8.50 8.25 1a7pH1 CYS 295 HA -0.78 0.38 0.92 -0.75 4.58 4.35 1a7pH1 CYS 295 HB2 -0.87 0.05 0.01 -0.04 2.97 2.13 1a7pH1 CYS 295 HB3 -1.89 0.00 -0.07 -0.04 2.97 0.97 1a7pH1 ALA 296 H -0.52 0.56 0.31 -0.55 8.40 8.20 1a7pH1 ALA 296 HA -0.51 0.23 0.92 -0.75 4.34 4.23 1a7pH1 ALA 296 HB3 -1.48 -0.01 -0.13 -0.04 1.41 -0.25 1a7pH1 ARG 297 H -0.33 0.89 0.33 -0.55 8.46 8.80 1a7pH1 ARG 297 HA -0.26 0.18 0.79 -0.75 4.34 4.29 1a7pH1 ARG 297 HB2 -0.42 0.03 0.06 -0.04 1.90 1.53 1a7pH1 ARG 297 HB3 -0.25 -0.23 0.10 -0.04 1.80 1.38 1a7pH1 ARG 297 HG2 -0.30 -0.01 -0.33 -0.04 1.67 0.99 1a7pH1 ARG 297 HG3 -0.47 0.09 0.01 -0.04 1.67 1.26 1a7pH1 ARG 297 HD2 -2.04 0.01 -0.13 -0.04 3.22 1.02 1a7pH1 ARG 297 HD3 -2.00 0.00 -0.12 -0.04 3.22 1.06 1a7pH1 GLU 298 H -0.18 0.83 0.34 -0.55 8.60 9.04 1a7pH1 GLU 298 HA -0.17 0.35 1.13 -0.75 4.29 4.85 1a7pH1 GLU 298 HB2 -0.24 0.00 -0.16 -0.04 2.09 1.65 1a7pH1 GLU 298 HB3 -0.29 -0.10 0.03 -0.04 1.99 1.59 1a7pH1 GLU 298 HG2 -0.23 -0.09 -0.31 -0.04 2.34 1.67 1a7pH1 GLU 298 HG3 -0.17 0.10 -0.13 -0.04 2.34 2.10 1a7pH1 ARG 299 H -0.09 0.63 0.20 -0.55 8.46 8.65 1a7pH1 ARG 299 HA -0.05 0.09 0.82 -0.75 4.34 4.44 1a7pH1 ASP 300 H -0.17 0.13 0.10 -0.55 8.40 7.91 1a7pH1 ASP 300 HA -0.37 -0.00 0.36 -0.75 4.63 3.87 1a7pH1 ASP 300 HB2 -0.01 0.15 -0.02 -0.04 2.71 2.78 1a7pH1 ASP 300 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1a7pH1 TYR 301 H -0.53 0.01 -0.06 -0.55 8.29 7.17 1a7pH1 TYR 301 HA -0.04 -0.05 0.23 -0.75 4.56 3.95 1a7pH1 TYR 301 HB2 -0.01 0.17 -0.00 -0.04 3.06 3.18 1a7pH1 TYR 301 HB3 -0.02 -0.01 0.14 -0.04 2.98 3.06 1a7pH1 TYR 301 HD2 0.00 0.06 -0.13 -0.04 7.15 7.04 1a7pH1 TYR 301 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1a7pH1 ARG 302 H -0.05 0.13 -0.24 -0.55 8.46 7.74 1a7pH1 ARG 302 HA 0.02 0.06 0.41 -0.75 4.34 4.07 1a7pH1 ARG 302 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 1a7pH1 ARG 302 HB3 0.03 0.18 -0.13 -0.04 1.80 1.84 1a7pH1 ARG 302 HG2 -0.03 -0.05 -0.16 -0.04 1.67 1.39 1a7pH1 ARG 302 HG3 -0.02 -0.05 -0.27 -0.04 1.67 1.29 1a7pH1 ARG 302 HD2 0.02 0.02 -0.15 -0.04 3.22 3.07 1a7pH1 ARG 302 HD3 0.01 0.27 -0.07 -0.04 3.22 3.39 1a7pH1 LEU 303 H 0.03 0.25 -0.01 -0.55 8.37 8.10 1a7pH1 LEU 303 HA -0.20 0.40 0.71 -0.75 4.35 4.51 1a7pH1 LEU 303 HB2 0.11 0.01 0.10 -0.04 1.64 1.82 1a7pH1 LEU 303 HB3 -0.62 0.02 -0.09 -0.04 1.64 0.91 1a7pH1 LEU 303 HG -0.05 -0.04 -0.16 -0.04 1.64 1.35 1a7pH1 LEU 303 HD13 -0.25 -0.00 -0.16 -0.04 0.93 0.47 1a7pH1 LEU 303 HD23 -0.21 0.00 -0.36 -0.04 0.89 0.28 1a7pH1 ASP 304 H -0.11 0.26 0.10 -0.55 8.40 8.10 1a7pH1 ASP 304 HA -0.07 0.16 0.68 -0.75 4.63 4.66 1a7pH1 ASP 304 HB2 -0.32 0.02 -0.01 -0.04 2.71 2.35 1a7pH1 ASP 304 HB3 -0.09 0.02 -0.03 -0.04 2.70 2.55 1a7pH1 TYR 305 H -0.06 0.15 0.09 -0.55 8.29 7.92 1a7pH1 TYR 305 HA 0.09 0.26 0.94 -0.75 4.56 5.11 1a7pH1 TYR 305 HB2 -0.22 -0.10 0.01 -0.04 3.06 2.71 1a7pH1 TYR 305 HB3 -0.05 0.08 -0.10 -0.04 2.98 2.88 1a7pH1 TYR 305 HD2 -0.12 -0.03 -0.05 -0.04 7.15 6.92 1a7pH1 TYR 305 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.73 1a7pH1 TRP 306 H 0.38 0.26 0.15 -0.55 7.97 8.22 1a7pH1 TRP 306 HA -0.01 0.16 1.08 -0.75 4.62 5.09 1a7pH1 TRP 306 HB2 -0.03 -0.00 0.04 -0.04 3.23 3.19 1a7pH1 TRP 306 HB3 -0.04 0.19 -0.03 -0.04 3.23 3.32 1a7pH1 TRP 306 HD1 -0.10 0.01 -0.41 -0.04 7.22 6.67 1a7pH1 TRP 306 HE1 -0.10 0.19 -0.10 -0.04 10.20 10.15 1a7pH1 TRP 306 HE3 -0.32 0.06 -0.14 -0.04 7.59 7.16 1a7pH1 TRP 306 HZ2 -0.07 -0.02 -0.10 -0.04 7.44 7.21 1a7pH1 TRP 306 HZ3 -0.32 -0.02 -0.19 -0.04 7.13 6.56 1a7pH1 TRP 306 HH2 -0.07 -0.04 -0.15 -0.04 7.19 6.88 1a7pH1 GLY 307 H 0.19 0.55 0.31 -0.55 8.43 8.93 1a7pH1 GLY 307 HA2 0.14 0.37 0.66 -0.51 4.01 4.67 1a7pH1 GLY 307 HA3 0.14 -0.15 0.31 -0.51 4.01 3.80 1a7pH1 GLN 308 H 0.14 0.14 0.27 -0.55 8.47 8.47 1a7pH1 GLN 308 HA 0.21 0.13 0.60 -0.75 4.36 4.54 1a7pH1 GLN 308 HB2 0.09 0.01 0.15 -0.04 2.15 2.36 1a7pH1 GLN 308 HB3 0.09 -0.01 0.18 -0.04 2.02 2.25 1a7pH1 GLN 308 HG2 0.06 0.31 -0.19 -0.04 2.40 2.54 1a7pH1 GLN 308 HG3 0.05 -0.03 0.07 -0.04 2.39 2.45 1a7pH1 GLN 308 HE21 0.06 0.12 0.21 -0.04 6.97 7.31 1a7pH1 GLN 308 HE22 0.05 0.16 0.08 -0.04 7.69 7.94 1a7pH1 GLY 309 H 0.14 -0.16 -0.10 -0.55 8.43 7.76 1a7pH1 GLY 309 HA2 -0.09 0.19 0.39 -0.51 4.01 3.99 1a7pH1 GLY 309 HA3 -0.54 0.11 0.32 -0.51 4.01 3.39 1a7pH1 THR 310 H 0.00 0.53 0.30 -0.55 8.28 8.57 1a7pH1 THR 310 HA 0.02 0.16 0.83 -0.75 4.39 4.64 1a7pH1 THR 310 HB 0.07 0.04 -0.30 -0.04 4.32 4.09 1a7pH1 THR 310 HG23 0.10 0.02 -0.17 -0.04 1.22 1.12 1a7pH1 THR 311 H 0.02 0.17 0.13 -0.55 8.28 8.05 1a7pH1 THR 311 HA 0.08 0.23 0.93 -0.75 4.39 4.88 1a7pH1 THR 311 HB 0.03 0.02 -0.07 -0.04 4.32 4.26 1a7pH1 THR 311 HG23 0.01 0.00 0.00 -0.04 1.22 1.19 1a7pH1 VAL 312 H 0.15 0.79 0.41 -0.55 8.24 9.04 1a7pH1 VAL 312 HA 0.00 0.25 0.90 -0.75 4.13 4.52 1a7pH1 VAL 312 HB 0.15 0.08 0.19 -0.04 2.12 2.50 1a7pH1 VAL 312 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 1a7pH1 VAL 312 HG23 -0.21 -0.02 -0.14 -0.04 0.95 0.54 1a7pH1 THR 313 H 0.01 0.60 0.07 -0.55 8.28 8.41 1a7pH1 THR 313 HA 0.04 0.13 0.90 -0.75 4.39 4.70 1a7pH1 THR 313 HB 0.01 -0.05 0.01 -0.04 4.32 4.26 1a7pH1 THR 313 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1a7pH1 VAL 314 H 0.03 0.19 0.07 -0.55 8.24 7.98 1a7pH1 VAL 314 HA -0.01 0.39 0.72 -0.75 4.13 4.48 1a7pH1 VAL 314 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 1a7pH1 VAL 314 HG13 -0.01 -0.00 -0.51 -0.04 0.97 0.41 1a7pH1 VAL 314 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1a7pH1 SER 315 H -0.00 0.78 0.25 -0.55 8.46 8.95 1a7pH1 SER 315 HA 0.01 0.08 0.74 -0.75 4.49 4.56 1a7pH1 SER 315 HB2 0.00 -0.03 -0.24 -0.04 3.95 3.64 1a7pH1 SER 315 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.78 1a7pH1 SER 316 H 0.00 0.16 0.04 -0.55 8.46 8.12 1a7pH1 SER 316 HA -0.01 0.29 0.78 -0.75 4.49 4.80