============================================================================= 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. TRP 11 1.040 20.061 48.196 21.064 -99.200 -91.000 TRP6 11 1.020 20.176 50.463 20.398 -99.200 -91.000 TYR 19 0.840 19.172 52.538 40.114 -99.200 -91.000 TYR 26 0.840 14.006 52.603 48.488 -99.200 -91.000 HIS 50 0.900 7.426 51.773 39.152 -99.200 -91.000 PHE 53 1.000 4.207 46.659 49.909 -99.200 -91.000 HIS 61 0.900 6.822 39.164 41.671 -99.200 -91.000 TYR 78 0.840 5.254 39.953 23.627 -99.200 -91.000 TYR 84 0.840 17.938 45.446 28.693 -99.200 -91.000 TYR 98 0.840 3.189 37.542 26.347 -99.200 -91.000 PHE 111 1.000 14.056 35.981 44.207 -99.200 -91.000 TYR 118 0.840 11.850 25.946 33.257 -99.200 -91.000 HIS 124 0.900 13.351 32.129 26.804 -99.200 -91.000 PHE 140 1.000 11.045 46.743 49.964 -99.200 -91.000 TRP 148 1.040 12.801 40.044 49.826 -99.200 -91.000 TRP6 148 1.020 12.541 40.289 47.483 -99.200 -91.000 PHE 149 1.000 11.200 37.798 54.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ox7B1 GLY 198 HA2 0.05 -0.04 0.12 -0.51 4.01 3.62 1ox7B1 GLY 198 HA3 0.04 -0.03 0.13 -0.51 4.01 3.63 1ox7B1 SER 199 H 0.02 0.10 0.09 -0.55 8.46 8.13 1ox7B1 SER 199 HA 0.01 0.10 0.76 -0.75 4.49 4.61 1ox7B1 SER 199 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1ox7B1 SER 199 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 1ox7B1 SER 200 H 0.01 0.09 0.12 -0.55 8.46 8.13 1ox7B1 SER 200 HA 0.01 0.12 0.30 -0.75 4.49 4.17 1ox7B1 SER 200 HB2 0.01 0.00 0.12 -0.04 3.95 4.03 1ox7B1 SER 200 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 1ox7B1 VAL 202 HA 0.01 -0.06 0.25 -0.75 4.13 3.57 1ox7B1 VAL 202 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1ox7B1 VAL 202 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1ox7B1 VAL 202 HG23 0.01 0.03 -0.17 -0.04 0.95 0.79 1ox7B1 THR 203 H 0.01 0.26 0.18 -0.55 8.28 8.18 1ox7B1 THR 203 HA 0.01 0.10 0.73 -0.75 4.39 4.48 1ox7B1 THR 203 HB 0.01 0.06 -0.09 -0.04 4.32 4.26 1ox7B1 THR 203 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1ox7B1 GLY 204 H 0.01 0.07 0.17 -0.55 8.43 8.14 1ox7B1 GLY 204 HA2 0.01 0.13 0.59 -0.51 4.01 4.24 1ox7B1 GLY 204 HA3 0.01 -0.03 0.42 -0.51 4.01 3.91 1ox7B1 GLY 205 H 0.02 0.44 0.22 -0.55 8.43 8.56 1ox7B1 GLY 205 HA2 0.01 0.16 0.32 -0.51 4.01 3.99 1ox7B1 GLY 205 HA3 0.02 -0.02 0.16 -0.51 4.01 3.65 1ox7B1 ALA 207 HA 0.04 -0.10 0.09 -0.75 4.34 3.62 1ox7B1 ALA 207 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 1ox7B1 SER 208 H 0.07 0.09 0.10 -0.55 8.46 8.17 1ox7B1 SER 208 HA 0.01 0.25 0.83 -0.75 4.49 4.83 1ox7B1 SER 208 HB2 0.11 0.14 -0.04 -0.04 3.95 4.12 1ox7B1 SER 208 HB3 0.17 -0.04 0.02 -0.04 3.93 4.03 1ox7B1 LYS 209 H -0.18 0.26 0.13 -0.55 8.42 8.07 1ox7B1 LYS 209 HA -0.22 0.10 0.36 -0.75 4.32 3.82 1ox7B1 LYS 209 HB2 -0.59 0.02 0.09 -0.04 1.87 1.35 1ox7B1 LYS 209 HB3 -0.34 0.05 0.12 -0.04 1.79 1.57 1ox7B1 LYS 209 HG2 -0.60 -0.02 0.09 -0.04 1.46 0.89 1ox7B1 LYS 209 HG3 -2.27 0.01 -0.19 -0.04 1.46 -1.03 1ox7B1 LYS 209 HD2 -0.33 0.00 0.02 -0.04 1.69 1.33 1ox7B1 LYS 209 HD3 -0.37 0.09 -0.03 -0.04 1.68 1.32 1ox7B1 LYS 209 HE2 -1.60 -0.00 -0.09 -0.04 2.99 1.25 1ox7B1 LYS 209 HE3 -0.62 -0.03 -0.02 -0.04 2.99 2.28 1ox7B1 TRP 210 H -0.02 0.06 -0.44 -0.55 7.97 7.02 1ox7B1 TRP 210 HA 0.01 0.20 0.71 -0.75 4.62 4.79 1ox7B1 TRP 210 HB2 0.12 0.02 -0.08 -0.04 3.23 3.25 1ox7B1 TRP 210 HB3 0.02 0.02 0.07 -0.04 3.23 3.30 1ox7B1 TRP 210 HD1 0.06 0.01 -0.01 -0.04 7.22 7.24 1ox7B1 TRP 210 HE1 0.03 0.27 -0.19 -0.04 10.20 10.27 1ox7B1 TRP 210 HE3 -0.01 -0.04 -0.02 -0.04 7.59 7.48 1ox7B1 TRP 210 HZ2 0.01 0.06 -0.27 -0.04 7.44 7.21 1ox7B1 TRP 210 HZ3 -0.00 -0.01 -0.05 -0.04 7.13 7.03 1ox7B1 TRP 210 HH2 0.00 0.02 -0.11 -0.04 7.19 7.06 1ox7B1 ASP 211 H 0.12 0.53 -0.29 -0.55 8.40 8.22 1ox7B1 ASP 211 HA 0.29 0.04 0.26 -0.75 4.63 4.47 1ox7B1 ASP 211 HB2 0.10 0.12 0.08 -0.04 2.71 2.96 1ox7B1 ASP 211 HB3 0.18 0.02 -0.04 -0.04 2.70 2.82 1ox7B1 GLN 212 H 0.03 0.17 -0.20 -0.55 8.47 7.92 1ox7B1 GLN 212 HA 0.01 0.07 0.41 -0.75 4.36 4.10 1ox7B1 GLN 212 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 1ox7B1 GLN 212 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 1ox7B1 GLN 212 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 1ox7B1 GLN 212 HG3 0.00 0.04 -0.15 -0.04 2.39 2.24 1ox7B1 GLN 212 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 1ox7B1 GLN 212 HE22 -0.00 0.03 0.04 -0.04 7.69 7.71 1ox7B1 LYS 213 H 0.05 0.05 -0.26 -0.55 8.42 7.70 1ox7B1 LYS 213 HA 0.01 0.03 0.35 -0.75 4.32 3.95 1ox7B1 LYS 213 HB2 0.16 -0.03 0.08 -0.04 1.87 2.03 1ox7B1 LYS 213 HB3 0.16 0.11 0.11 -0.04 1.79 2.13 1ox7B1 LYS 213 HG2 -0.02 -0.01 -0.29 -0.04 1.46 1.10 1ox7B1 LYS 213 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1ox7B1 LYS 213 HD2 0.22 -0.04 0.00 -0.04 1.69 1.83 1ox7B1 LYS 213 HD3 0.09 0.03 -0.00 -0.04 1.68 1.76 1ox7B1 LYS 213 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1ox7B1 LYS 213 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1ox7B1 GLY 214 H -0.29 0.55 -0.17 -0.55 8.43 7.98 1ox7B1 GLY 214 HA2 -0.46 0.01 0.20 -0.51 4.01 3.24 1ox7B1 GLY 214 HA3 -1.89 0.03 0.16 -0.51 4.01 1.80 1ox7B1 ASP 216 HA 0.08 -0.15 0.31 -0.75 4.63 4.12 1ox7B1 ASP 216 HB2 0.00 0.15 0.10 -0.04 2.71 2.92 1ox7B1 ASP 216 HB3 0.03 -0.07 -0.04 -0.04 2.70 2.58 1ox7B1 ILE 217 H -0.04 0.63 -0.74 -0.55 8.25 7.55 1ox7B1 ILE 217 HA 0.01 0.01 0.49 -0.75 4.18 3.93 1ox7B1 ILE 217 HB -0.05 0.10 0.09 -0.04 1.89 2.00 1ox7B1 ILE 217 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.37 1ox7B1 ILE 217 HG13 -0.02 0.16 0.01 -0.04 1.21 1.32 1ox7B1 ILE 217 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 1ox7B1 ILE 217 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1ox7B1 ALA 218 H 0.02 0.71 0.27 -0.55 8.40 8.85 1ox7B1 ALA 218 HA 0.06 0.05 0.17 -0.75 4.34 3.87 1ox7B1 ALA 218 HB3 0.12 0.02 -0.16 -0.04 1.41 1.35 1ox7B1 TYR 219 H 0.15 0.22 -0.32 -0.55 8.29 7.79 1ox7B1 TYR 219 HA -0.01 -0.00 0.39 -0.75 4.56 4.18 1ox7B1 TYR 219 HB2 -0.00 -0.05 0.03 -0.04 3.06 3.00 1ox7B1 TYR 219 HB3 -0.01 0.17 0.06 -0.04 2.98 3.16 1ox7B1 TYR 219 HD2 -0.02 0.03 -0.11 -0.04 7.15 7.01 1ox7B1 TYR 219 HE2 -0.05 0.09 -0.12 -0.04 6.85 6.74 1ox7B1 GLU 220 H 0.04 0.61 -0.18 -0.55 8.60 8.52 1ox7B1 GLU 220 HA -0.20 -0.02 0.42 -0.75 4.29 3.74 1ox7B1 GLU 220 HB2 0.02 0.07 0.14 -0.04 2.09 2.27 1ox7B1 GLU 220 HB3 -0.01 0.15 0.17 -0.04 1.99 2.26 1ox7B1 GLU 220 HG2 -0.04 -0.01 -0.17 -0.04 2.34 2.08 1ox7B1 GLU 220 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.24 1ox7B1 GLU 221 H -0.05 0.55 -0.27 -0.55 8.60 8.30 1ox7B1 GLU 221 HA -0.07 0.03 0.44 -0.75 4.29 3.94 1ox7B1 GLU 221 HB2 0.03 0.09 0.24 -0.04 2.09 2.41 1ox7B1 GLU 221 HB3 0.13 -0.01 -0.08 -0.04 1.99 1.99 1ox7B1 GLU 221 HG2 0.03 0.12 0.03 -0.04 2.34 2.48 1ox7B1 GLU 221 HG3 0.07 0.04 0.12 -0.04 2.34 2.53 1ox7B1 ALA 222 H -0.14 0.46 -0.14 -0.55 8.40 8.03 1ox7B1 ALA 222 HA -0.10 -0.01 0.14 -0.75 4.34 3.63 1ox7B1 ALA 222 HB3 -0.14 0.03 -0.04 -0.04 1.41 1.21 1ox7B1 ALA 223 H -0.45 0.61 -0.16 -0.55 8.40 7.85 1ox7B1 ALA 223 HA -0.16 0.02 0.42 -0.75 4.34 3.87 1ox7B1 ALA 223 HB3 -0.38 0.02 0.07 -0.04 1.41 1.08 1ox7B1 LEU 224 H -0.23 0.48 -0.25 -0.55 8.37 7.82 1ox7B1 LEU 224 HA -0.12 0.02 0.44 -0.75 4.35 3.93 1ox7B1 LEU 224 HB2 -0.14 0.04 0.11 -0.04 1.64 1.60 1ox7B1 LEU 224 HB3 -0.39 0.10 0.15 -0.04 1.64 1.47 1ox7B1 LEU 224 HG -0.21 0.00 -0.23 -0.04 1.64 1.17 1ox7B1 LEU 224 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.85 1ox7B1 LEU 224 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1ox7B1 GLY 225 H -0.48 0.56 -0.18 -0.55 8.43 7.79 1ox7B1 GLY 225 HA2 -0.19 0.01 0.35 -0.51 4.01 3.67 1ox7B1 GLY 225 HA3 -0.17 0.09 0.23 -0.51 4.01 3.65 1ox7B1 TYR 226 H -0.01 0.50 -0.28 -0.55 8.29 7.95 1ox7B1 TYR 226 HA -0.07 0.20 0.35 -0.75 4.56 4.29 1ox7B1 TYR 226 HB2 -0.11 0.02 0.13 -0.04 3.06 3.06 1ox7B1 TYR 226 HB3 -0.09 0.08 0.15 -0.04 2.98 3.08 1ox7B1 TYR 226 HD2 -0.00 0.05 0.02 -0.04 7.15 7.17 1ox7B1 TYR 226 HE2 0.12 -0.04 -0.01 -0.04 6.85 6.88 1ox7B1 LYS 227 H -0.01 0.56 -0.13 -0.55 8.42 8.29 1ox7B1 LYS 227 HA -0.14 0.01 0.42 -0.75 4.32 3.86 1ox7B1 LYS 227 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.82 1ox7B1 LYS 227 HB3 -0.02 0.05 0.15 -0.04 1.79 1.94 1ox7B1 LYS 227 HG2 -0.06 -0.00 0.15 -0.04 1.46 1.51 1ox7B1 LYS 227 HG3 -0.05 0.09 -0.24 -0.04 1.46 1.23 1ox7B1 LYS 227 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.56 1ox7B1 LYS 227 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1ox7B1 LYS 227 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1ox7B1 LYS 227 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1ox7B1 GLU 228 H -0.06 0.40 -0.40 -0.55 8.60 8.00 1ox7B1 GLU 228 HA -0.02 0.04 0.52 -0.75 4.29 4.07 1ox7B1 GLU 228 HB2 0.03 0.07 0.10 -0.04 2.09 2.24 1ox7B1 GLU 228 HB3 0.05 -0.08 0.13 -0.04 1.99 2.05 1ox7B1 GLU 228 HG2 0.01 -0.07 0.00 -0.04 2.34 2.25 1ox7B1 GLU 228 HG3 -0.04 0.32 0.04 -0.04 2.34 2.62 1ox7B1 GLY 229 H -0.10 0.49 -0.53 -0.55 8.43 7.73 1ox7B1 GLY 229 HA2 -0.12 0.02 0.29 -0.51 4.01 3.69 1ox7B1 GLY 229 HA3 -0.05 0.05 0.62 -0.51 4.01 4.12 1ox7B1 GLY 230 H 0.01 0.57 -0.03 -0.55 8.43 8.44 1ox7B1 GLY 230 HA2 0.12 0.10 0.77 -0.51 4.01 4.49 1ox7B1 GLY 230 HA3 0.13 -0.01 0.28 -0.51 4.01 3.90 1ox7B1 VAL 231 H 0.11 0.05 0.07 -0.55 8.24 7.92 1ox7B1 VAL 231 HA -1.22 0.15 0.45 -0.75 4.13 2.76 1ox7B1 VAL 231 HB -0.02 -0.09 0.10 -0.04 2.12 2.07 1ox7B1 VAL 231 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.65 1ox7B1 VAL 231 HG23 0.23 0.01 -0.01 -0.04 0.95 1.14 1ox7B1 PRO 232 HA -0.09 0.19 0.55 -0.51 4.44 4.57 1ox7B1 PRO 232 HB2 -0.19 -0.07 0.17 -0.04 2.28 2.15 1ox7B1 PRO 232 HB3 -0.10 0.07 0.11 -0.04 2.02 2.06 1ox7B1 PRO 232 HG2 -0.24 -0.03 0.07 -0.04 2.03 1.79 1ox7B1 PRO 232 HG3 -0.22 0.14 0.13 -0.04 2.03 2.04 1ox7B1 PRO 232 HD2 -0.95 0.01 0.12 -0.04 3.68 2.83 1ox7B1 PRO 232 HD3 -0.55 0.30 0.24 -0.04 3.65 3.60 1ox7B1 ILE 233 H -0.04 0.56 0.15 -0.55 8.25 8.37 1ox7B1 ILE 233 HA -0.02 0.12 0.90 -0.75 4.18 4.43 1ox7B1 ILE 233 HB -0.02 -0.07 0.11 -0.04 1.89 1.87 1ox7B1 ILE 233 HG12 -0.05 0.07 -0.14 -0.04 1.49 1.33 1ox7B1 ILE 233 HG13 -0.10 -0.02 -0.60 -0.04 1.21 0.45 1ox7B1 ILE 233 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 1ox7B1 ILE 233 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1ox7B1 GLY 234 H 0.03 0.12 0.25 -0.55 8.43 8.28 1ox7B1 GLY 234 HA2 0.09 0.26 1.12 -0.51 4.01 4.97 1ox7B1 GLY 234 HA3 0.04 0.09 0.38 -0.51 4.01 4.01 1ox7B1 GLY 235 H 0.08 0.70 0.47 -0.55 8.43 9.13 1ox7B1 GLY 235 HA2 0.11 0.02 0.57 -0.51 4.01 4.20 1ox7B1 GLY 235 HA3 0.10 0.08 0.49 -0.51 4.01 4.16 1ox7B1 CYS 236 H 0.16 0.51 0.45 -0.55 8.50 9.08 1ox7B1 CYS 236 HA 0.07 0.16 0.62 -0.75 4.58 4.68 1ox7B1 CYS 236 HB2 0.04 0.15 0.24 -0.04 2.97 3.35 1ox7B1 CYS 236 HB3 0.05 0.02 -0.02 -0.04 2.97 2.98 1ox7B1 LEU 237 H 0.06 0.61 0.34 -0.55 8.37 8.83 1ox7B1 LEU 237 HA 0.11 0.26 1.11 -0.75 4.35 5.08 1ox7B1 LEU 237 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.56 1ox7B1 LEU 237 HB3 0.03 -0.05 0.10 -0.04 1.64 1.67 1ox7B1 LEU 237 HG 0.03 -0.01 -0.23 -0.04 1.64 1.39 1ox7B1 LEU 237 HD13 0.09 0.04 -0.18 -0.04 0.93 0.84 1ox7B1 LEU 237 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 1ox7B1 ILE 238 H 0.14 0.61 0.34 -0.55 8.25 8.79 1ox7B1 ILE 238 HA -0.03 0.29 1.15 -0.75 4.18 4.83 1ox7B1 ILE 238 HB 0.33 -0.04 0.01 -0.04 1.89 2.15 1ox7B1 ILE 238 HG12 -0.07 0.11 -0.21 -0.04 1.49 1.28 1ox7B1 ILE 238 HG13 0.07 -0.10 -0.45 -0.04 1.21 0.69 1ox7B1 ILE 238 HG23 -0.18 -0.02 -0.39 -0.04 0.93 0.31 1ox7B1 ILE 238 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.54 1ox7B1 ASN 239 H -0.14 0.65 0.22 -0.55 8.53 8.71 1ox7B1 ASN 239 HA -0.04 0.27 0.72 -0.75 4.76 4.95 1ox7B1 ASN 239 HB2 -0.10 0.14 0.13 -0.04 2.88 3.00 1ox7B1 ASN 239 HB3 -0.18 -0.23 0.24 -0.04 2.79 2.58 1ox7B1 ASN 239 HD21 -0.05 0.03 0.02 -0.04 7.03 7.00 1ox7B1 ASN 239 HD22 -0.08 0.03 0.03 -0.04 7.74 7.68 1ox7B1 ASN 240 H 0.02 0.72 0.44 -0.55 8.53 9.17 1ox7B1 ASN 240 HA 0.18 -0.03 0.31 -0.75 4.76 4.47 1ox7B1 ASN 240 HB2 0.09 0.14 0.05 -0.04 2.88 3.12 1ox7B1 ASN 240 HB3 0.17 -0.06 0.00 -0.04 2.79 2.86 1ox7B1 ASN 240 HD21 0.06 0.14 -0.42 -0.04 7.03 6.77 1ox7B1 ASN 240 HD22 0.06 -0.04 -0.24 -0.04 7.74 7.48 1ox7B1 LYS 241 H 0.02 0.14 -0.24 -0.55 8.42 7.78 1ox7B1 LYS 241 HA 0.15 0.14 0.57 -0.75 4.32 4.43 1ox7B1 LYS 241 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1ox7B1 LYS 241 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 1ox7B1 LYS 241 HG2 0.06 0.00 0.02 -0.04 1.46 1.50 1ox7B1 LYS 241 HG3 0.04 0.06 0.06 -0.04 1.46 1.58 1ox7B1 LYS 241 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1ox7B1 LYS 241 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1ox7B1 LYS 241 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1ox7B1 LYS 241 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1ox7B1 ASP 242 H -0.14 0.08 -0.09 -0.55 8.40 7.70 1ox7B1 ASP 242 HA 0.15 0.26 0.85 -0.75 4.63 5.13 1ox7B1 ASP 242 HB2 -0.05 0.02 0.15 -0.04 2.71 2.78 1ox7B1 ASP 242 HB3 -0.01 0.05 -0.17 -0.04 2.70 2.54 1ox7B1 GLY 243 H -0.84 0.46 0.07 -0.55 8.43 7.57 1ox7B1 GLY 243 HA2 -1.80 0.01 0.28 -0.51 4.01 1.99 1ox7B1 GLY 243 HA3 -2.91 0.06 0.39 -0.51 4.01 1.05 1ox7B1 SER 244 H -0.39 -0.04 -0.32 -0.55 8.46 7.16 1ox7B1 SER 244 HA -0.21 0.08 0.42 -0.75 4.49 4.03 1ox7B1 SER 244 HB2 -0.16 -0.08 0.06 -0.04 3.95 3.73 1ox7B1 SER 244 HB3 -0.12 0.11 -0.05 -0.04 3.93 3.82 1ox7B1 VAL 245 H -0.11 0.15 0.18 -0.55 8.24 7.90 1ox7B1 VAL 245 HA -0.07 0.17 0.86 -0.75 4.13 4.34 1ox7B1 VAL 245 HB -0.05 -0.02 0.17 -0.04 2.12 2.17 1ox7B1 VAL 245 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1ox7B1 VAL 245 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.83 1ox7B1 LEU 246 H -0.04 0.62 0.37 -0.55 8.37 8.77 1ox7B1 LEU 246 HA -0.07 0.06 0.56 -0.75 4.35 4.14 1ox7B1 LEU 246 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1ox7B1 LEU 246 HB3 -0.09 0.06 0.02 -0.04 1.64 1.58 1ox7B1 LEU 246 HG -0.08 -0.08 -0.10 -0.04 1.64 1.34 1ox7B1 LEU 246 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.63 1ox7B1 LEU 246 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.70 1ox7B1 GLY 247 H -0.01 0.19 0.12 -0.55 8.43 8.18 1ox7B1 GLY 247 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 1ox7B1 GLY 247 HA3 -0.01 0.17 0.26 -0.51 4.01 3.93 1ox7B1 ARG 248 H 0.01 0.38 0.21 -0.55 8.46 8.51 1ox7B1 ARG 248 HA 0.04 0.11 0.86 -0.75 4.34 4.60 1ox7B1 ARG 248 HB2 0.04 0.10 0.20 -0.04 1.90 2.19 1ox7B1 ARG 248 HB3 0.02 -0.04 -0.12 -0.04 1.80 1.62 1ox7B1 ARG 248 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1ox7B1 ARG 248 HG3 0.04 0.01 -0.24 -0.04 1.67 1.44 1ox7B1 ARG 248 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 1ox7B1 ARG 248 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1ox7B1 GLY 249 H 0.06 0.55 0.36 -0.55 8.43 8.86 1ox7B1 GLY 249 HA2 0.00 0.09 0.44 -0.51 4.01 4.02 1ox7B1 GLY 249 HA3 -0.02 0.08 0.20 -0.51 4.01 3.76 1ox7B1 HIS 250 H -0.30 0.30 0.23 -0.55 8.41 8.09 1ox7B1 HIS 250 HA 0.01 0.09 0.93 -0.75 4.63 4.90 1ox7B1 HIS 250 HB2 -0.01 0.05 0.17 -0.04 3.26 3.43 1ox7B1 HIS 250 HB3 -0.01 -0.08 -0.15 -0.04 3.20 2.91 1ox7B1 HIS 250 HD2 0.01 0.20 -0.06 -0.04 6.97 7.08 1ox7B1 HIS 250 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.65 1ox7B1 ASN 251 H 0.12 0.43 0.29 -0.55 8.53 8.81 1ox7B1 ASN 251 HA 0.05 0.29 0.18 -0.75 4.76 4.53 1ox7B1 ASN 251 HB2 0.03 -0.21 0.19 -0.04 2.88 2.85 1ox7B1 ASN 251 HB3 0.06 0.18 0.20 -0.04 2.79 3.19 1ox7B1 ASN 251 HD21 0.07 0.08 -0.00 -0.04 7.03 7.13 1ox7B1 ASN 251 HD22 -0.05 -0.21 0.09 -0.04 7.74 7.53 1ox7B1 ARG 253 HA -0.09 0.09 0.39 -0.75 4.34 3.97 1ox7B1 ARG 253 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 1ox7B1 ARG 253 HB3 -0.07 -0.13 0.07 -0.04 1.80 1.64 1ox7B1 ARG 253 HG2 -0.98 -0.02 -0.29 -0.04 1.67 0.34 1ox7B1 ARG 253 HG3 -0.28 0.08 -0.09 -0.04 1.67 1.33 1ox7B1 ARG 253 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 1ox7B1 ARG 253 HD3 -0.23 0.01 -0.14 -0.04 3.22 2.82 1ox7B1 PHE 254 H 0.18 0.14 0.23 -0.55 8.34 8.34 1ox7B1 PHE 254 HA 0.04 0.13 0.61 -0.75 4.62 4.64 1ox7B1 PHE 254 HB2 0.06 -0.02 0.13 -0.04 3.15 3.27 1ox7B1 PHE 254 HB3 0.05 0.10 0.03 -0.04 3.06 3.19 1ox7B1 PHE 254 HD2 0.07 -0.06 0.06 -0.04 7.28 7.31 1ox7B1 PHE 254 HE2 0.14 -0.01 -0.04 -0.04 7.38 7.44 1ox7B1 PHE 254 HZ 0.13 -0.04 0.02 -0.04 7.32 7.39 1ox7B1 GLN 255 H 0.14 0.11 0.06 -0.55 8.47 8.24 1ox7B1 GLN 255 HA 0.09 0.14 0.38 -0.75 4.36 4.22 1ox7B1 GLN 255 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 1ox7B1 GLN 255 HB3 0.05 0.01 -0.01 -0.04 2.02 2.03 1ox7B1 GLN 255 HG2 0.11 0.00 0.01 -0.04 2.40 2.49 1ox7B1 GLN 255 HG3 0.10 0.10 0.01 -0.04 2.39 2.56 1ox7B1 GLN 255 HE21 0.19 -0.00 0.06 -0.04 6.97 7.18 1ox7B1 GLN 255 HE22 0.18 -0.01 0.01 -0.04 7.69 7.83 1ox7B1 LYS 256 H 0.01 0.02 -0.34 -0.55 8.42 7.56 1ox7B1 LYS 256 HA 0.01 0.27 0.87 -0.75 4.32 4.71 1ox7B1 LYS 256 HB2 -0.01 -0.05 -0.06 -0.04 1.87 1.71 1ox7B1 LYS 256 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1ox7B1 LYS 256 HG2 -0.00 0.06 -0.11 -0.04 1.46 1.37 1ox7B1 LYS 256 HG3 0.00 -0.07 -0.36 -0.04 1.46 0.99 1ox7B1 LYS 256 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1ox7B1 LYS 256 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.52 1ox7B1 LYS 256 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1ox7B1 LYS 256 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ox7B1 GLY 257 H -0.03 0.26 -0.23 -0.55 8.43 7.88 1ox7B1 GLY 257 HA2 -0.09 0.10 0.34 -0.51 4.01 3.84 1ox7B1 GLY 257 HA3 -0.04 0.00 0.43 -0.51 4.01 3.90 1ox7B1 SER 258 H -0.08 0.20 -0.03 -0.55 8.46 8.01 1ox7B1 SER 258 HA -0.05 0.18 0.83 -0.75 4.49 4.70 1ox7B1 SER 258 HB2 -0.03 0.12 -0.10 -0.04 3.95 3.90 1ox7B1 SER 258 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 1ox7B1 ALA 259 H -0.05 0.20 0.18 -0.55 8.40 8.18 1ox7B1 ALA 259 HA -0.06 0.21 0.63 -0.75 4.34 4.36 1ox7B1 ALA 259 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1ox7B1 THR 260 H -0.05 -0.04 -0.13 -0.55 8.28 7.51 1ox7B1 THR 260 HA -0.16 0.35 1.14 -0.75 4.39 4.97 1ox7B1 THR 260 HB -0.07 0.01 0.08 -0.04 4.32 4.30 1ox7B1 THR 260 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.97 1ox7B1 LEU 261 H -0.02 0.03 -0.14 -0.55 8.37 7.70 1ox7B1 LEU 261 HA 0.01 0.12 0.52 -0.75 4.35 4.25 1ox7B1 LEU 261 HB2 -0.01 0.01 0.14 -0.04 1.64 1.75 1ox7B1 LEU 261 HB3 -0.00 0.06 0.14 -0.04 1.64 1.80 1ox7B1 LEU 261 HG -0.02 -0.11 -0.09 -0.04 1.64 1.39 1ox7B1 LEU 261 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1ox7B1 LEU 261 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1ox7B1 HIS 262 H 0.07 0.51 -0.04 -0.55 8.41 8.40 1ox7B1 HIS 262 HA 0.01 0.14 0.52 -0.75 4.63 4.55 1ox7B1 HIS 262 HB2 0.01 0.03 0.11 -0.04 3.26 3.38 1ox7B1 HIS 262 HB3 0.02 -0.15 0.06 -0.04 3.20 3.09 1ox7B1 HIS 262 HD2 -0.03 -0.02 -0.15 -0.04 6.97 6.73 1ox7B1 HIS 262 HE1 -0.08 -0.04 0.07 -0.04 7.75 7.66 1ox7B1 GLY 263 H 0.04 0.17 0.07 -0.55 8.43 8.16 1ox7B1 GLY 263 HA2 0.06 0.08 -0.08 -0.51 4.01 3.56 1ox7B1 GLY 263 HA3 0.06 0.06 0.06 -0.51 4.01 3.68 1ox7B1 GLU 264 H 0.10 0.06 -0.29 -0.55 8.60 7.92 1ox7B1 GLU 264 HA 0.07 0.12 0.29 -0.75 4.29 4.03 1ox7B1 GLU 264 HB2 0.10 -0.04 -0.01 -0.04 2.09 2.10 1ox7B1 GLU 264 HB3 0.07 0.12 -0.09 -0.04 1.99 2.05 1ox7B1 GLU 264 HG2 0.08 0.09 -0.09 -0.04 2.34 2.38 1ox7B1 GLU 264 HG3 0.08 0.02 -0.10 -0.04 2.34 2.30 1ox7B1 ILE 265 H 0.10 0.05 -0.30 -0.55 8.25 7.55 1ox7B1 ILE 265 HA 0.05 0.10 0.39 -0.75 4.18 3.97 1ox7B1 ILE 265 HB 0.04 0.00 0.19 -0.04 1.89 2.08 1ox7B1 ILE 265 HG12 0.06 -0.17 0.07 -0.04 1.49 1.41 1ox7B1 ILE 265 HG13 -0.04 0.16 0.11 -0.04 1.21 1.41 1ox7B1 ILE 265 HG23 0.01 0.02 -0.11 -0.04 0.93 0.80 1ox7B1 ILE 265 HD13 0.03 0.01 -0.04 -0.04 0.88 0.83 1ox7B1 SER 266 H 0.04 0.66 -0.32 -0.55 8.46 8.30 1ox7B1 SER 266 HA -0.00 0.01 0.32 -0.75 4.49 4.06 1ox7B1 SER 266 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.86 1ox7B1 SER 266 HB3 -0.01 0.02 -0.13 -0.04 3.93 3.76 1ox7B1 THR 267 H 0.04 0.44 -0.45 -0.55 8.28 7.75 1ox7B1 THR 267 HA 0.02 0.02 -0.05 -0.75 4.39 3.63 1ox7B1 THR 267 HB 0.06 0.15 -0.02 -0.04 4.32 4.47 1ox7B1 THR 267 HG23 0.06 -0.01 -0.45 -0.04 1.22 0.78 1ox7B1 LEU 268 H 0.05 0.44 -0.29 -0.55 8.37 8.02 1ox7B1 LEU 268 HA 0.04 0.04 0.29 -0.75 4.35 3.97 1ox7B1 LEU 268 HB2 0.07 0.05 0.07 -0.04 1.64 1.78 1ox7B1 LEU 268 HB3 0.04 0.01 -0.06 -0.04 1.64 1.59 1ox7B1 LEU 268 HG 0.06 0.08 -0.03 -0.04 1.64 1.71 1ox7B1 LEU 268 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.86 1ox7B1 LEU 268 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 1ox7B1 GLU 269 H 0.03 0.55 -0.22 -0.55 8.60 8.42 1ox7B1 GLU 269 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 1ox7B1 GLU 269 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1ox7B1 GLU 269 HB3 0.00 0.10 0.09 -0.04 1.99 2.14 1ox7B1 GLU 269 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.20 1ox7B1 GLU 269 HG3 0.00 0.00 -0.08 -0.04 2.34 2.23 1ox7B1 ASN 270 H 0.00 0.53 -0.30 -0.55 8.53 8.21 1ox7B1 ASN 270 HA -0.01 -0.01 0.44 -0.75 4.76 4.43 1ox7B1 ASN 270 HB2 -0.00 0.09 0.10 -0.04 2.88 3.03 1ox7B1 ASN 270 HB3 -0.01 -0.10 0.17 -0.04 2.79 2.81 1ox7B1 ASN 270 HD21 -0.07 -0.16 0.08 -0.04 7.03 6.85 1ox7B1 ASN 270 HD22 -0.02 0.52 0.33 -0.04 7.74 8.52 1ox7B1 CYS 271 H 0.00 0.31 -0.48 -0.55 8.50 7.78 1ox7B1 CYS 271 HA -0.03 0.22 0.59 -0.75 4.58 4.60 1ox7B1 CYS 271 HB2 -0.01 0.19 0.02 -0.04 2.97 3.13 1ox7B1 CYS 271 HB3 -0.07 -0.07 -0.04 -0.04 2.97 2.75 1ox7B1 GLY 272 H -0.01 0.29 -0.40 -0.55 8.43 7.77 1ox7B1 GLY 272 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1ox7B1 GLY 272 HA3 -0.02 0.05 0.42 -0.51 4.01 3.96 1ox7B1 ARG 273 H 0.00 0.03 0.13 -0.55 8.46 8.07 1ox7B1 ARG 273 HA 0.04 0.05 0.48 -0.75 4.34 4.15 1ox7B1 ARG 273 HB2 0.01 -0.03 0.14 -0.04 1.90 1.97 1ox7B1 ARG 273 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.74 1ox7B1 ARG 273 HG2 0.05 0.03 0.03 -0.04 1.67 1.73 1ox7B1 ARG 273 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1ox7B1 ARG 273 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1ox7B1 ARG 273 HD3 0.01 -0.01 0.02 -0.04 3.22 3.21 1ox7B1 LEU 274 H 0.05 0.22 0.18 -0.55 8.37 8.28 1ox7B1 LEU 274 HA -0.07 0.10 0.80 -0.75 4.35 4.42 1ox7B1 LEU 274 HB2 -0.40 0.00 -0.06 -0.04 1.64 1.15 1ox7B1 LEU 274 HB3 -0.37 -0.04 -0.02 -0.04 1.64 1.18 1ox7B1 LEU 274 HG -0.15 0.25 -0.61 -0.04 1.64 1.08 1ox7B1 LEU 274 HD13 -0.47 -0.01 -0.14 -0.04 0.93 0.27 1ox7B1 LEU 274 HD23 -0.15 0.01 0.02 -0.04 0.89 0.73 1ox7B1 GLU 275 H -0.05 0.12 0.13 -0.55 8.60 8.26 1ox7B1 GLU 275 HA 0.06 0.09 0.53 -0.75 4.29 4.22 1ox7B1 GLU 275 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1ox7B1 GLU 275 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 1ox7B1 GLU 275 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1ox7B1 GLU 275 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1ox7B1 GLY 276 H 0.12 0.13 0.19 -0.55 8.43 8.32 1ox7B1 GLY 276 HA2 0.39 0.19 0.34 -0.51 4.01 4.41 1ox7B1 GLY 276 HA3 0.17 0.05 0.35 -0.51 4.01 4.07 1ox7B1 LYS 277 H 0.06 0.00 -0.27 -0.55 8.42 7.66 1ox7B1 LYS 277 HA 0.06 0.12 0.38 -0.75 4.32 4.12 1ox7B1 LYS 277 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 1ox7B1 LYS 277 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1ox7B1 LYS 277 HG2 0.01 -0.12 -0.04 -0.04 1.46 1.26 1ox7B1 LYS 277 HG3 -0.01 0.09 -0.20 -0.04 1.46 1.29 1ox7B1 LYS 277 HD2 0.00 0.03 -0.03 -0.04 1.69 1.64 1ox7B1 LYS 277 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1ox7B1 LYS 277 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1ox7B1 LYS 277 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1ox7B1 VAL 278 H -0.05 0.41 -0.35 -0.55 8.24 7.70 1ox7B1 VAL 278 HA -0.09 0.03 0.39 -0.75 4.13 3.71 1ox7B1 VAL 278 HB -0.40 0.14 0.00 -0.04 2.12 1.82 1ox7B1 VAL 278 HG13 -0.22 -0.00 -0.04 -0.04 0.97 0.66 1ox7B1 VAL 278 HG23 -0.11 -0.05 0.04 -0.04 0.95 0.80 1ox7B1 TYR 279 H 0.05 0.35 -0.28 -0.55 8.29 7.86 1ox7B1 TYR 279 HA -0.02 -0.00 0.40 -0.75 4.56 4.18 1ox7B1 TYR 279 HB2 0.05 0.27 0.02 -0.04 3.06 3.36 1ox7B1 TYR 279 HB3 0.04 -0.08 -0.13 -0.04 2.98 2.77 1ox7B1 TYR 279 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 1ox7B1 TYR 279 HE2 -0.27 -0.01 -0.13 -0.04 6.85 6.40 1ox7B1 LYS 280 H 0.08 0.21 -0.44 -0.55 8.42 7.71 1ox7B1 LYS 280 HA 0.07 0.15 0.58 -0.75 4.32 4.36 1ox7B1 LYS 280 HB2 0.04 0.22 0.16 -0.04 1.87 2.25 1ox7B1 LYS 280 HB3 0.03 -0.10 0.04 -0.04 1.79 1.72 1ox7B1 LYS 280 HG2 0.03 -0.10 0.06 -0.04 1.46 1.41 1ox7B1 LYS 280 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 1ox7B1 LYS 280 HD2 0.09 0.02 0.09 -0.04 1.69 1.86 1ox7B1 LYS 280 HD3 0.07 -0.14 -0.04 -0.04 1.68 1.53 1ox7B1 LYS 280 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1ox7B1 LYS 280 HE3 0.14 0.01 -0.29 -0.04 2.99 2.82 1ox7B1 ASP 281 H 0.03 0.15 0.26 -0.55 8.40 8.30 1ox7B1 ASP 281 HA 0.04 0.03 0.43 -0.75 4.63 4.37 1ox7B1 ASP 281 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.67 1ox7B1 ASP 281 HB3 0.03 0.04 0.18 -0.04 2.70 2.90 1ox7B1 THR 282 H 0.05 0.27 0.06 -0.55 8.28 8.11 1ox7B1 THR 282 HA 0.03 -0.02 1.12 -0.75 4.39 4.77 1ox7B1 THR 282 HB 0.04 -0.07 0.03 -0.04 4.32 4.27 1ox7B1 THR 282 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.96 1ox7B1 THR 283 H 0.05 0.55 0.32 -0.55 8.28 8.66 1ox7B1 THR 283 HA -0.04 0.36 0.96 -0.75 4.39 4.91 1ox7B1 THR 283 HB -0.01 -0.07 0.02 -0.04 4.32 4.21 1ox7B1 THR 283 HG23 -0.69 -0.02 -0.41 -0.04 1.22 0.06 1ox7B1 LEU 284 H -0.07 0.67 0.32 -0.55 8.37 8.74 1ox7B1 LEU 284 HA 0.04 0.21 1.06 -0.75 4.35 4.91 1ox7B1 LEU 284 HB2 0.04 0.04 0.06 -0.04 1.64 1.75 1ox7B1 LEU 284 HB3 0.00 -0.01 0.19 -0.04 1.64 1.78 1ox7B1 LEU 284 HG 0.05 -0.01 -0.30 -0.04 1.64 1.34 1ox7B1 LEU 284 HD13 0.08 0.05 -0.10 -0.04 0.93 0.92 1ox7B1 LEU 284 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 1ox7B1 TYR 285 H 0.21 0.73 0.41 -0.55 8.29 9.09 1ox7B1 TYR 285 HA 0.06 0.21 0.95 -0.75 4.56 5.03 1ox7B1 TYR 285 HB2 0.05 -0.03 0.26 -0.04 3.06 3.29 1ox7B1 TYR 285 HB3 0.06 -0.01 0.03 -0.04 2.98 3.03 1ox7B1 TYR 285 HD2 0.06 0.10 -0.03 -0.04 7.15 7.23 1ox7B1 TYR 285 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.81 1ox7B1 THR 286 H 0.11 0.73 0.41 -0.55 8.28 8.98 1ox7B1 THR 286 HA 0.11 0.29 1.02 -0.75 4.39 5.06 1ox7B1 THR 286 HB 0.08 0.03 -0.10 -0.04 4.32 4.29 1ox7B1 THR 286 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1ox7B1 THR 287 H 0.08 0.54 0.31 -0.55 8.28 8.66 1ox7B1 THR 287 HA 0.10 0.02 0.59 -0.75 4.39 4.34 1ox7B1 THR 287 HB 0.08 0.03 0.15 -0.04 4.32 4.53 1ox7B1 THR 287 HG23 0.10 0.05 -0.14 -0.04 1.22 1.19 1ox7B1 LEU 288 H 0.08 0.17 -0.19 -0.55 8.37 7.88 1ox7B1 LEU 288 HA 0.09 0.20 0.92 -0.75 4.35 4.81 1ox7B1 LEU 288 HB2 0.03 0.03 -0.21 -0.04 1.64 1.45 1ox7B1 LEU 288 HB3 0.08 -0.07 -0.06 -0.04 1.64 1.55 1ox7B1 LEU 288 HG 0.34 0.17 -0.17 -0.04 1.64 1.94 1ox7B1 LEU 288 HD13 0.12 0.03 -0.01 -0.04 0.93 1.03 1ox7B1 LEU 288 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 1ox7B1 SER 289 H 0.16 0.44 0.28 -0.55 8.46 8.80 1ox7B1 SER 289 HA 0.11 0.04 0.32 -0.75 4.49 4.21 1ox7B1 SER 289 HB2 0.09 0.01 0.22 -0.04 3.95 4.23 1ox7B1 SER 289 HB3 0.13 0.06 0.17 -0.04 3.93 4.24 1ox7B1 PRO 290 HA 0.22 0.02 0.40 -0.51 4.44 4.57 1ox7B1 PRO 290 HB2 0.11 0.07 -0.16 -0.04 2.28 2.26 1ox7B1 PRO 290 HB3 0.10 0.02 -0.02 -0.04 2.02 2.08 1ox7B1 PRO 290 HG2 0.08 -0.05 -0.09 -0.04 2.03 1.93 1ox7B1 PRO 290 HG3 0.06 0.11 -0.08 -0.04 2.03 2.08 1ox7B1 PRO 290 HD2 0.08 0.03 0.10 -0.04 3.68 3.85 1ox7B1 PRO 290 HD3 0.09 0.16 0.10 -0.04 3.65 3.96 1ox7B1 CYS 291 H 0.25 0.09 0.13 -0.55 8.50 8.43 1ox7B1 CYS 291 HA 0.38 0.06 0.53 -0.75 4.58 4.79 1ox7B1 CYS 291 HB2 0.26 -0.00 0.19 -0.04 2.97 3.37 1ox7B1 CYS 291 HB3 0.23 0.07 0.13 -0.04 2.97 3.36 1ox7B1 ASP 292 H 0.12 0.19 0.12 -0.55 8.40 8.28 1ox7B1 ASP 292 HA 0.06 0.06 0.24 -0.75 4.63 4.24 1ox7B1 ASP 292 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 1ox7B1 ASP 292 HB3 -0.02 0.08 0.12 -0.04 2.70 2.84 1ox7B1 CYS 294 HA 0.05 -0.01 0.24 -0.75 4.58 4.11 1ox7B1 CYS 294 HB2 0.14 -0.07 0.05 -0.04 2.97 3.05 1ox7B1 CYS 294 HB3 0.10 0.04 -0.05 -0.04 2.97 3.01 1ox7B1 THR 295 H 0.08 0.60 -0.70 -0.55 8.28 7.71 1ox7B1 THR 295 HA 0.01 0.04 0.34 -0.75 4.39 4.02 1ox7B1 THR 295 HB 0.08 0.05 0.03 -0.04 4.32 4.44 1ox7B1 THR 295 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.11 1ox7B1 GLY 296 H 0.04 0.45 0.28 -0.55 8.43 8.65 1ox7B1 GLY 296 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 1ox7B1 GLY 296 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 1ox7B1 ALA 297 H 0.00 0.06 -0.42 -0.55 8.40 7.49 1ox7B1 ALA 297 HA -0.06 0.07 0.38 -0.75 4.34 3.98 1ox7B1 ALA 297 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 1ox7B1 ILE 298 H -0.01 0.37 -0.17 -0.55 8.25 7.89 1ox7B1 ILE 298 HA 0.02 -0.03 0.35 -0.75 4.18 3.77 1ox7B1 ILE 298 HB -0.11 0.11 0.13 -0.04 1.89 1.97 1ox7B1 ILE 298 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.40 1ox7B1 ILE 298 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1ox7B1 ILE 298 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.54 1ox7B1 ILE 298 HD13 0.00 -0.05 -0.11 -0.04 0.88 0.68 1ox7B1 ILE 299 H -0.12 0.42 -0.26 -0.55 8.25 7.74 1ox7B1 ILE 299 HA -0.04 0.07 0.23 -0.75 4.18 3.68 1ox7B1 ILE 299 HB -0.04 0.06 0.11 -0.04 1.89 1.98 1ox7B1 ILE 299 HG12 -0.34 0.03 -0.06 -0.04 1.49 1.08 1ox7B1 ILE 299 HG13 -0.31 0.09 -0.03 -0.04 1.21 0.91 1ox7B1 ILE 299 HG23 0.02 -0.01 0.05 -0.04 0.93 0.94 1ox7B1 ILE 299 HD13 -0.12 -0.05 -0.18 -0.04 0.88 0.49 1ox7B1 TYR 301 HA -0.22 -0.14 0.29 -0.75 4.56 3.73 1ox7B1 TYR 301 HB2 -0.34 0.13 0.05 -0.04 3.06 2.85 1ox7B1 TYR 301 HB3 -0.92 -0.07 -0.01 -0.04 2.98 1.94 1ox7B1 TYR 301 HD2 -0.36 0.01 0.02 -0.04 7.15 6.78 1ox7B1 TYR 301 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.69 1ox7B1 GLY 302 H 0.08 0.46 -1.73 -0.55 8.43 6.69 1ox7B1 GLY 302 HA2 0.13 0.05 0.25 -0.51 4.01 3.93 1ox7B1 GLY 302 HA3 0.08 -0.08 0.39 -0.51 4.01 3.90 1ox7B1 ILE 303 H 0.14 0.40 -0.19 -0.55 8.25 8.05 1ox7B1 ILE 303 HA 0.14 0.22 0.52 -0.75 4.18 4.30 1ox7B1 ILE 303 HB 0.10 -0.02 0.11 -0.04 1.89 2.04 1ox7B1 ILE 303 HG12 0.21 0.01 -0.06 -0.04 1.49 1.62 1ox7B1 ILE 303 HG13 0.10 0.08 -0.18 -0.04 1.21 1.16 1ox7B1 ILE 303 HG23 0.08 -0.04 -0.16 -0.04 0.93 0.76 1ox7B1 ILE 303 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.80 1ox7B1 PRO 304 HA -0.03 0.15 0.40 -0.51 4.44 4.45 1ox7B1 PRO 304 HB2 -0.01 -0.05 0.12 -0.04 2.28 2.29 1ox7B1 PRO 304 HB3 -0.04 0.05 0.19 -0.04 2.02 2.19 1ox7B1 PRO 304 HG2 0.04 0.17 0.23 -0.04 2.03 2.42 1ox7B1 PRO 304 HG3 0.03 -0.24 0.29 -0.04 2.03 2.07 1ox7B1 PRO 304 HD2 0.08 0.06 0.40 -0.04 3.68 4.18 1ox7B1 PRO 304 HD3 0.06 0.34 0.48 -0.04 3.65 4.49 1ox7B1 ARG 305 H 0.06 0.29 -0.07 -0.55 8.46 8.20 1ox7B1 ARG 305 HA 0.05 0.28 1.04 -0.75 4.34 4.95 1ox7B1 ARG 305 HB2 0.02 0.00 -0.19 -0.04 1.90 1.69 1ox7B1 ARG 305 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 1ox7B1 ARG 305 HG2 -0.06 -0.09 -0.29 -0.04 1.67 1.19 1ox7B1 ARG 305 HG3 -0.00 0.04 -0.11 -0.04 1.67 1.56 1ox7B1 ARG 305 HD2 0.03 0.04 -0.10 -0.04 3.22 3.14 1ox7B1 ARG 305 HD3 0.03 -0.04 -0.14 -0.04 3.22 3.03 1ox7B1 CYS 306 H 0.00 0.70 0.32 -0.55 8.50 8.98 1ox7B1 CYS 306 HA -0.08 0.26 1.00 -0.75 4.58 5.00 1ox7B1 CYS 306 HB2 -0.01 0.06 -0.08 -0.04 2.97 2.90 1ox7B1 CYS 306 HB3 0.00 -0.01 0.13 -0.04 2.97 3.05 1ox7B1 VAL 307 H -0.23 0.55 0.25 -0.55 8.24 8.26 1ox7B1 VAL 307 HA -0.02 0.18 1.01 -0.75 4.13 4.55 1ox7B1 VAL 307 HB -0.38 -0.04 0.10 -0.04 2.12 1.75 1ox7B1 VAL 307 HG13 0.18 -0.00 -0.16 -0.04 0.97 0.94 1ox7B1 VAL 307 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 1ox7B1 VAL 308 H 0.04 0.87 0.39 -0.55 8.24 8.99 1ox7B1 VAL 308 HA 0.07 0.25 0.81 -0.75 4.13 4.52 1ox7B1 VAL 308 HB 0.05 0.00 0.08 -0.04 2.12 2.20 1ox7B1 VAL 308 HG13 0.07 -0.06 -0.35 -0.04 0.97 0.58 1ox7B1 VAL 308 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1ox7B1 GLY 309 H 0.09 0.63 0.22 -0.55 8.43 8.82 1ox7B1 GLY 309 HA2 0.07 -0.02 0.43 -0.51 4.01 3.98 1ox7B1 GLY 309 HA3 0.07 0.12 0.46 -0.51 4.01 4.15 1ox7B1 GLU 310 H 0.06 0.34 0.02 -0.55 8.60 8.47 1ox7B1 GLU 310 HA 0.03 0.04 0.55 -0.75 4.29 4.16 1ox7B1 GLU 310 HB2 0.02 -0.15 0.16 -0.04 2.09 2.08 1ox7B1 GLU 310 HB3 0.02 0.14 -0.03 -0.04 1.99 2.07 1ox7B1 GLU 310 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 1ox7B1 GLU 310 HG3 0.04 0.15 0.10 -0.04 2.34 2.59 1ox7B1 ASN 311 H 0.03 0.19 0.14 -0.55 8.53 8.34 1ox7B1 ASN 311 HA 0.08 0.31 0.87 -0.75 4.76 5.27 1ox7B1 ASN 311 HB2 0.02 0.06 0.22 -0.04 2.88 3.14 1ox7B1 ASN 311 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 1ox7B1 ASN 311 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 1ox7B1 ASN 311 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1ox7B1 VAL 312 H 0.04 0.00 0.06 -0.55 8.24 7.80 1ox7B1 VAL 312 HA 0.03 0.21 0.63 -0.75 4.13 4.24 1ox7B1 VAL 312 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1ox7B1 VAL 312 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1ox7B1 VAL 312 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1ox7B1 ASN 313 H 0.04 0.00 -0.00 -0.55 8.53 8.03 1ox7B1 ASN 313 HA 0.05 0.17 0.54 -0.75 4.76 4.77 1ox7B1 ASN 313 HB2 -0.03 -0.05 0.02 -0.04 2.88 2.78 1ox7B1 ASN 313 HB3 -0.13 0.02 0.04 -0.04 2.79 2.68 1ox7B1 ASN 313 HD21 -0.05 0.27 0.17 -0.04 7.03 7.38 1ox7B1 ASN 313 HD22 -0.05 -0.11 0.05 -0.04 7.74 7.59 1ox7B1 PHE 314 H 0.17 0.06 -0.43 -0.55 8.34 7.59 1ox7B1 PHE 314 HA 0.19 0.12 0.42 -0.75 4.62 4.60 1ox7B1 PHE 314 HB2 0.48 0.18 -0.21 -0.04 3.15 3.56 1ox7B1 PHE 314 HB3 0.22 -0.10 -0.20 -0.04 3.06 2.94 1ox7B1 PHE 314 HD2 0.29 0.08 -0.16 -0.04 7.28 7.45 1ox7B1 PHE 314 HE2 0.08 0.01 -0.20 -0.04 7.38 7.22 1ox7B1 PHE 314 HZ 0.06 -0.12 -0.06 -0.04 7.32 7.16 1ox7B1 LYS 315 H -0.69 0.36 0.09 -0.55 8.42 7.63 1ox7B1 LYS 315 HA -0.24 0.04 0.48 -0.75 4.32 3.84 1ox7B1 LYS 315 HB2 -0.07 0.19 -0.09 -0.04 1.87 1.86 1ox7B1 LYS 315 HB3 -0.13 0.00 -0.00 -0.04 1.79 1.61 1ox7B1 LYS 315 HG2 -0.09 0.15 -0.04 -0.04 1.46 1.44 1ox7B1 LYS 315 HG3 -0.05 -0.09 0.12 -0.04 1.46 1.40 1ox7B1 LYS 315 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1ox7B1 LYS 315 HD3 -0.02 0.04 0.01 -0.04 1.68 1.68 1ox7B1 LYS 315 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1ox7B1 LYS 315 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 1ox7B1 SER 316 H -0.20 0.16 0.06 -0.55 8.46 7.94 1ox7B1 SER 316 HA -0.22 0.29 0.91 -0.75 4.49 4.71 1ox7B1 SER 316 HB2 0.00 -0.02 0.22 -0.04 3.95 4.11 1ox7B1 SER 316 HB3 -0.01 0.08 0.02 -0.04 3.93 3.97 1ox7B1 LYS 317 H -0.04 0.20 0.15 -0.55 8.42 8.18 1ox7B1 LYS 317 HA -0.02 0.16 0.52 -0.75 4.32 4.23 1ox7B1 LYS 317 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 1ox7B1 LYS 317 HB3 -0.04 0.05 0.08 -0.04 1.79 1.84 1ox7B1 LYS 317 HG2 -0.03 0.06 0.05 -0.04 1.46 1.50 1ox7B1 LYS 317 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.41 1ox7B1 LYS 317 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 1ox7B1 LYS 317 HD3 -0.06 0.02 0.02 -0.04 1.68 1.63 1ox7B1 LYS 317 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1ox7B1 LYS 317 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 1ox7B1 GLY 318 H 0.02 0.01 -0.45 -0.55 8.43 7.46 1ox7B1 GLY 318 HA2 0.14 0.07 0.27 -0.51 4.01 3.98 1ox7B1 GLY 318 HA3 0.08 0.17 0.09 -0.51 4.01 3.83 1ox7B1 GLU 319 H 0.03 0.23 -0.26 -0.55 8.60 8.05 1ox7B1 GLU 319 HA 0.04 0.07 0.30 -0.75 4.29 3.95 1ox7B1 GLU 319 HB2 0.02 -0.03 0.09 -0.04 2.09 2.12 1ox7B1 GLU 319 HB3 0.01 0.04 0.02 -0.04 1.99 2.03 1ox7B1 GLU 319 HG2 0.02 0.05 -0.13 -0.04 2.34 2.24 1ox7B1 GLU 319 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1ox7B1 LYS 320 H 0.04 0.16 -0.23 -0.55 8.42 7.85 1ox7B1 LYS 320 HA 0.04 0.12 0.56 -0.75 4.32 4.28 1ox7B1 LYS 320 HB2 0.05 0.06 0.08 -0.04 1.87 2.02 1ox7B1 LYS 320 HB3 0.05 0.03 0.03 -0.04 1.79 1.85 1ox7B1 LYS 320 HG2 0.02 -0.07 -0.02 -0.04 1.46 1.35 1ox7B1 LYS 320 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 1ox7B1 LYS 320 HD2 0.02 0.05 -0.07 -0.04 1.69 1.64 1ox7B1 LYS 320 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1ox7B1 LYS 320 HE2 0.02 -0.08 -0.59 -0.04 2.99 2.30 1ox7B1 LYS 320 HE3 0.01 -0.03 -0.15 -0.04 2.99 2.78 1ox7B1 TYR 321 H 0.16 0.41 -0.10 -0.55 8.29 8.21 1ox7B1 TYR 321 HA 0.01 0.02 0.39 -0.75 4.56 4.23 1ox7B1 TYR 321 HB2 -0.00 0.05 0.04 -0.04 3.06 3.11 1ox7B1 TYR 321 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1ox7B1 TYR 321 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1ox7B1 TYR 321 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1ox7B1 LEU 322 H 0.05 0.58 -0.31 -0.55 8.37 8.14 1ox7B1 LEU 322 HA -0.17 0.04 0.31 -0.75 4.35 3.77 1ox7B1 LEU 322 HB2 0.01 0.17 0.04 -0.04 1.64 1.82 1ox7B1 LEU 322 HB3 -0.01 0.01 -0.18 -0.04 1.64 1.41 1ox7B1 LEU 322 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 1ox7B1 LEU 322 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1ox7B1 LEU 322 HD23 -0.29 0.00 -0.07 -0.04 0.89 0.49 1ox7B1 GLN 323 H 0.02 0.24 -0.27 -0.55 8.47 7.92 1ox7B1 GLN 323 HA 0.03 0.32 0.57 -0.75 4.36 4.53 1ox7B1 GLN 323 HB2 0.02 0.08 0.19 -0.04 2.15 2.41 1ox7B1 GLN 323 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1ox7B1 GLN 323 HG2 0.03 0.06 0.10 -0.04 2.40 2.55 1ox7B1 GLN 323 HG3 0.03 0.06 0.10 -0.04 2.39 2.54 1ox7B1 GLN 323 HE21 0.02 -0.06 -0.19 -0.04 6.97 6.69 1ox7B1 GLN 323 HE22 0.02 0.01 0.05 -0.04 7.69 7.72 1ox7B1 THR 324 H -0.01 0.47 -0.05 -0.55 8.28 8.15 1ox7B1 THR 324 HA -0.01 -0.02 0.44 -0.75 4.39 4.05 1ox7B1 THR 324 HB -0.07 0.13 0.17 -0.04 4.32 4.51 1ox7B1 THR 324 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1ox7B1 ARG 325 H -0.16 0.46 -0.36 -0.55 8.46 7.84 1ox7B1 ARG 325 HA -0.10 0.06 0.61 -0.75 4.34 4.16 1ox7B1 ARG 325 HB2 -0.14 0.08 0.07 -0.04 1.90 1.87 1ox7B1 ARG 325 HB3 -0.05 -0.04 0.14 -0.04 1.80 1.81 1ox7B1 ARG 325 HG2 -1.01 0.06 -0.02 -0.04 1.67 0.65 1ox7B1 ARG 325 HG3 -0.82 -0.08 -0.04 -0.04 1.67 0.69 1ox7B1 ARG 325 HD2 -0.16 0.06 -0.10 -0.04 3.22 2.97 1ox7B1 ARG 325 HD3 -0.21 -0.08 -0.04 -0.04 3.22 2.85 1ox7B1 GLY 326 H -0.01 0.43 -0.46 -0.55 8.43 7.85 1ox7B1 GLY 326 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 1ox7B1 GLY 326 HA3 -0.10 0.07 0.65 -0.51 4.01 4.12 1ox7B1 HIS 327 H 0.12 0.54 0.13 -0.55 8.41 8.66 1ox7B1 HIS 327 HA -0.02 0.25 0.93 -0.75 4.63 5.05 1ox7B1 HIS 327 HB2 -0.03 -0.12 -0.17 -0.04 3.26 2.90 1ox7B1 HIS 327 HB3 -0.02 0.01 -0.14 -0.04 3.20 3.01 1ox7B1 HIS 327 HD2 -0.09 -0.01 -0.32 -0.04 6.97 6.50 1ox7B1 HIS 327 HE1 -0.01 0.03 -0.27 -0.04 7.75 7.45 1ox7B1 GLU 328 H 0.05 0.67 0.42 -0.55 8.60 9.20 1ox7B1 GLU 328 HA 0.03 0.14 0.79 -0.75 4.29 4.49 1ox7B1 GLU 328 HB2 0.02 0.03 0.19 -0.04 2.09 2.29 1ox7B1 GLU 328 HB3 0.02 -0.10 -0.00 -0.04 1.99 1.86 1ox7B1 GLU 328 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1ox7B1 GLU 328 HG3 0.00 0.09 -0.01 -0.04 2.34 2.37 1ox7B1 VAL 329 H 0.02 0.26 0.25 -0.55 8.24 8.22 1ox7B1 VAL 329 HA 0.02 0.36 1.07 -0.75 4.13 4.82 1ox7B1 VAL 329 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1ox7B1 VAL 329 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.76 1ox7B1 VAL 329 HG23 0.03 0.07 -0.21 -0.04 0.95 0.80 1ox7B1 VAL 330 H 0.01 0.62 0.38 -0.55 8.24 8.70 1ox7B1 VAL 330 HA 0.02 0.16 0.94 -0.75 4.13 4.49 1ox7B1 VAL 330 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 1ox7B1 VAL 330 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1ox7B1 VAL 330 HG23 0.02 0.05 -0.24 -0.04 0.95 0.74 1ox7B1 VAL 331 H 0.02 0.26 0.12 -0.55 8.24 8.10 1ox7B1 VAL 331 HA 0.04 0.19 0.89 -0.75 4.13 4.50 1ox7B1 VAL 331 HB 0.02 0.05 0.13 -0.04 2.12 2.28 1ox7B1 VAL 331 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1ox7B1 VAL 331 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 1ox7B1 VAL 332 H 0.05 0.62 0.21 -0.55 8.24 8.57 1ox7B1 VAL 332 HA 0.03 0.24 0.82 -0.75 4.13 4.46 1ox7B1 VAL 332 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 1ox7B1 VAL 332 HG13 0.07 0.01 -0.16 -0.04 0.97 0.84 1ox7B1 VAL 332 HG23 0.06 0.03 -0.03 -0.04 0.95 0.96 1ox7B1 ASP 333 H 0.03 0.09 -0.01 -0.55 8.40 7.96 1ox7B1 ASP 333 HA 0.01 -0.07 0.45 -0.75 4.63 4.27 1ox7B1 ASP 333 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.53 1ox7B1 ASP 333 HB3 0.00 0.18 0.12 -0.04 2.70 2.96 1ox7B1 ASP 334 H 0.01 0.57 0.16 -0.55 8.40 8.59 1ox7B1 ASP 334 HA -0.03 0.09 0.50 -0.75 4.63 4.44 1ox7B1 ASP 334 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 1ox7B1 ASP 334 HB3 -0.00 -0.07 0.19 -0.04 2.70 2.77 1ox7B1 GLU 335 H -0.06 0.24 0.26 -0.55 8.60 8.49 1ox7B1 GLU 335 HA -0.04 0.10 0.41 -0.75 4.29 4.00 1ox7B1 GLU 335 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.10 1ox7B1 GLU 335 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 1ox7B1 GLU 335 HG2 -0.03 0.08 0.16 -0.04 2.34 2.51 1ox7B1 GLU 335 HG3 -0.03 0.02 0.07 -0.04 2.34 2.35 1ox7B1 ARG 336 H -0.18 0.09 -0.12 -0.55 8.46 7.70 1ox7B1 ARG 336 HA -0.18 0.12 0.41 -0.75 4.34 3.94 1ox7B1 ARG 336 HB2 -0.74 -0.04 0.04 -0.04 1.90 1.12 1ox7B1 ARG 336 HB3 -1.14 0.06 0.01 -0.04 1.80 0.69 1ox7B1 ARG 336 HG2 -0.30 0.05 0.02 -0.04 1.67 1.41 1ox7B1 ARG 336 HG3 -0.26 -0.08 0.07 -0.04 1.67 1.36 1ox7B1 ARG 336 HD2 -0.75 0.04 -0.01 -0.04 3.22 2.46 1ox7B1 ARG 336 HD3 -0.25 0.04 0.01 -0.04 3.22 2.98 1ox7B1 CYS 337 H -0.11 0.05 -0.26 -0.55 8.50 7.64 1ox7B1 CYS 337 HA 0.13 0.07 0.44 -0.75 4.58 4.47 1ox7B1 CYS 337 HB2 0.01 0.10 0.11 -0.04 2.97 3.15 1ox7B1 CYS 337 HB3 0.04 0.14 0.06 -0.04 2.97 3.17 1ox7B1 LYS 338 H -0.03 0.41 -0.12 -0.55 8.42 8.12 1ox7B1 LYS 338 HA -0.03 -0.02 0.34 -0.75 4.32 3.86 1ox7B1 LYS 338 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1ox7B1 LYS 338 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.73 1ox7B1 LYS 338 HG2 -0.00 -0.16 0.02 -0.04 1.46 1.27 1ox7B1 LYS 338 HG3 -0.01 0.22 -0.05 -0.04 1.46 1.57 1ox7B1 LYS 338 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1ox7B1 LYS 338 HD3 0.00 -0.11 -0.02 -0.04 1.68 1.51 1ox7B1 LYS 338 HE2 -0.02 0.05 -0.29 -0.04 2.99 2.69 1ox7B1 LYS 338 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 1ox7B1 LYS 339 H -0.05 0.41 -0.29 -0.55 8.42 7.94 1ox7B1 LYS 339 HA -0.05 0.02 0.40 -0.75 4.32 3.93 1ox7B1 LYS 339 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.89 1ox7B1 LYS 339 HB3 -0.05 0.05 0.17 -0.04 1.79 1.92 1ox7B1 LYS 339 HG2 -0.04 0.01 -0.23 -0.04 1.46 1.15 1ox7B1 LYS 339 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1ox7B1 LYS 339 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1ox7B1 LYS 339 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1ox7B1 LYS 339 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1ox7B1 LYS 339 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1ox7B1 ILE 340 H -0.03 0.47 -0.08 -0.55 8.25 8.06 1ox7B1 ILE 340 HA -0.22 0.02 0.29 -0.75 4.18 3.51 1ox7B1 ILE 340 HB -0.02 0.00 0.12 -0.04 1.89 1.95 1ox7B1 ILE 340 HG12 -0.65 -0.01 0.12 -0.04 1.49 0.92 1ox7B1 ILE 340 HG13 -0.72 -0.02 0.08 -0.04 1.21 0.50 1ox7B1 ILE 340 HG23 -0.05 0.03 0.13 -0.04 0.93 1.01 1ox7B1 ILE 340 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.54 1ox7B1 LYS 342 HA -0.11 -0.11 0.33 -0.75 4.32 3.67 1ox7B1 LYS 342 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.89 1ox7B1 LYS 342 HB3 -0.06 0.11 0.11 -0.04 1.79 1.91 1ox7B1 LYS 342 HG2 -0.04 -0.02 -0.22 -0.04 1.46 1.14 1ox7B1 LYS 342 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1ox7B1 LYS 342 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1ox7B1 LYS 342 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1ox7B1 LYS 342 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1ox7B1 LYS 342 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1ox7B1 GLN 343 H -0.09 0.61 -0.84 -0.55 8.47 7.60 1ox7B1 GLN 343 HA -0.03 -0.02 0.44 -0.75 4.36 4.00 1ox7B1 GLN 343 HB2 -0.13 0.19 0.20 -0.04 2.15 2.36 1ox7B1 GLN 343 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 1ox7B1 GLN 343 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.33 1ox7B1 GLN 343 HG3 -0.04 0.07 0.03 -0.04 2.39 2.41 1ox7B1 GLN 343 HE21 0.07 -0.04 -0.02 -0.04 6.97 6.93 1ox7B1 GLN 343 HE22 0.10 0.02 -0.01 -0.04 7.69 7.76 1ox7B1 PHE 344 H 0.02 0.56 0.28 -0.55 8.34 8.65 1ox7B1 PHE 344 HA 0.04 0.05 0.42 -0.75 4.62 4.37 1ox7B1 PHE 344 HB2 -0.04 0.11 0.16 -0.04 3.15 3.33 1ox7B1 PHE 344 HB3 -0.19 -0.03 0.04 -0.04 3.06 2.84 1ox7B1 PHE 344 HD2 0.06 0.02 -0.14 -0.04 7.28 7.18 1ox7B1 PHE 344 HE2 0.08 0.03 -0.22 -0.04 7.38 7.24 1ox7B1 PHE 344 HZ -0.06 -0.03 -0.17 -0.04 7.32 7.02 1ox7B1 ILE 345 H -0.10 0.18 -0.22 -0.55 8.25 7.55 1ox7B1 ILE 345 HA -0.17 -0.01 0.28 -0.75 4.18 3.53 1ox7B1 ILE 345 HB -0.19 0.11 0.10 -0.04 1.89 1.86 1ox7B1 ILE 345 HG12 -1.54 -0.04 -0.01 -0.04 1.49 -0.15 1ox7B1 ILE 345 HG13 -0.67 -0.06 -0.03 -0.04 1.21 0.41 1ox7B1 ILE 345 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1ox7B1 ILE 345 HD13 -0.61 0.02 -0.00 -0.04 0.88 0.24 1ox7B1 ASP 346 H -0.09 0.53 -0.28 -0.55 8.40 8.01 1ox7B1 ASP 346 HA -0.05 0.01 0.48 -0.75 4.63 4.32 1ox7B1 ASP 346 HB2 -0.05 0.12 0.18 -0.04 2.71 2.92 1ox7B1 ASP 346 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.57 1ox7B1 GLU 347 H -0.13 0.54 -0.05 -0.55 8.60 8.41 1ox7B1 GLU 347 HA -0.09 0.08 0.67 -0.75 4.29 4.19 1ox7B1 GLU 347 HB2 -0.10 -0.07 0.08 -0.04 2.09 1.96 1ox7B1 GLU 347 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.95 1ox7B1 GLU 347 HG2 -0.15 0.20 0.30 -0.04 2.34 2.64 1ox7B1 GLU 347 HG3 -0.22 -0.05 -0.05 -0.04 2.34 1.98 1ox7B1 ARG 348 H -0.39 0.63 -0.14 -0.55 8.46 8.01 1ox7B1 ARG 348 HA -0.24 0.13 0.83 -0.75 4.34 4.31 1ox7B1 ARG 348 HB2 -1.11 0.09 0.12 -0.04 1.90 0.96 1ox7B1 ARG 348 HB3 -0.43 -0.18 0.16 -0.04 1.80 1.31 1ox7B1 ARG 348 HG2 -0.24 -0.00 -0.03 -0.04 1.67 1.36 1ox7B1 ARG 348 HG3 -0.29 -0.01 -0.54 -0.04 1.67 0.78 1ox7B1 ARG 348 HD2 -0.20 0.02 -0.05 -0.04 3.22 2.95 1ox7B1 ARG 348 HD3 -0.43 0.02 -0.05 -0.04 3.22 2.72 1ox7B1 PRO 349 HA -0.35 0.08 0.49 -0.51 4.44 4.14 1ox7B1 PRO 349 HB2 -0.36 -0.05 0.02 -0.04 2.28 1.86 1ox7B1 PRO 349 HB3 -0.15 0.15 0.15 -0.04 2.02 2.13 1ox7B1 PRO 349 HG2 -0.10 -0.11 0.08 -0.04 2.03 1.86 1ox7B1 PRO 349 HG3 -0.05 0.09 0.06 -0.04 2.03 2.08 1ox7B1 PRO 349 HD2 -0.15 0.18 -0.23 -0.04 3.68 3.45 1ox7B1 PRO 349 HD3 -0.15 0.36 -0.34 -0.04 3.65 3.48 1ox7B1 GLN 350 H -0.19 0.18 -0.13 -0.55 8.47 7.79 1ox7B1 GLN 350 HA -0.08 0.08 0.39 -0.75 4.36 3.99 1ox7B1 GLN 350 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 1ox7B1 GLN 350 HB3 0.07 0.03 0.02 -0.04 2.02 2.10 1ox7B1 GLN 350 HG2 0.03 -0.01 0.04 -0.04 2.40 2.41 1ox7B1 GLN 350 HG3 0.06 0.03 0.02 -0.04 2.39 2.45 1ox7B1 GLN 350 HE21 0.30 0.01 -0.02 -0.04 6.97 7.22 1ox7B1 GLN 350 HE22 0.23 0.01 -0.02 -0.04 7.69 7.87 1ox7B1 ASP 351 H -0.08 0.24 -0.31 -0.55 8.40 7.70 1ox7B1 ASP 351 HA 0.30 0.06 0.48 -0.75 4.63 4.72 1ox7B1 ASP 351 HB2 -0.08 0.18 0.11 -0.04 2.71 2.88 1ox7B1 ASP 351 HB3 0.36 -0.02 -0.02 -0.04 2.70 2.97 1ox7B1 TRP 352 H 0.13 0.48 -0.09 -0.55 7.97 7.95 1ox7B1 TRP 352 HA 0.28 -0.01 0.43 -0.75 4.62 4.56 1ox7B1 TRP 352 HB2 0.20 -0.01 -0.02 -0.04 3.23 3.35 1ox7B1 TRP 352 HB3 -0.22 0.18 0.17 -0.04 3.23 3.32 1ox7B1 TRP 352 HD1 0.16 0.04 -0.04 -0.04 7.22 7.35 1ox7B1 TRP 352 HE1 0.24 0.05 -0.04 -0.04 10.20 10.41 1ox7B1 TRP 352 HE3 0.08 -0.00 -0.01 -0.04 7.59 7.61 1ox7B1 TRP 352 HZ2 -0.05 0.02 -0.09 -0.04 7.44 7.28 1ox7B1 TRP 352 HZ3 -0.23 -0.06 -0.10 -0.04 7.13 6.70 1ox7B1 TRP 352 HH2 -0.61 -0.04 -0.13 -0.04 7.19 6.37 1ox7B1 PHE 353 H -0.25 0.64 -0.05 -0.55 8.34 8.13 1ox7B1 PHE 353 HA -0.35 -0.03 0.32 -0.75 4.62 3.81 1ox7B1 PHE 353 HB2 0.01 0.10 0.08 -0.04 3.15 3.30 1ox7B1 PHE 353 HB3 -0.04 0.06 0.01 -0.04 3.06 3.04 1ox7B1 PHE 353 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.13 1ox7B1 PHE 353 HE2 0.18 -0.02 -0.04 -0.04 7.38 7.45 1ox7B1 PHE 353 HZ 0.11 -0.00 -0.02 -0.04 7.32 7.37 1ox7B1 GLU 354 H 0.12 0.39 -0.40 -0.55 8.60 8.16 1ox7B1 GLU 354 HA 0.03 0.03 0.41 -0.75 4.29 4.01 1ox7B1 GLU 354 HB2 0.10 0.08 0.14 -0.04 2.09 2.37 1ox7B1 GLU 354 HB3 0.11 0.12 0.09 -0.04 1.99 2.26 1ox7B1 GLU 354 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 1ox7B1 GLU 354 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1ox7B1 ASP 355 H -0.00 0.42 -0.23 -0.55 8.40 8.05 1ox7B1 ASP 355 HA 0.02 0.04 0.39 -0.75 4.63 4.32 1ox7B1 ASP 355 HB2 0.13 0.06 0.14 -0.04 2.71 3.00 1ox7B1 ASP 355 HB3 -0.30 0.06 0.05 -0.04 2.70 2.46 1ox7B1 ILE 356 H -0.39 0.38 -0.37 -0.55 8.25 7.32 1ox7B1 ILE 356 HA -0.14 0.15 0.93 -0.75 4.18 4.36 1ox7B1 ILE 356 HB -0.15 -0.07 0.16 -0.04 1.89 1.78 1ox7B1 ILE 356 HG12 -0.99 0.19 -0.01 -0.04 1.49 0.64 1ox7B1 ILE 356 HG13 -0.27 0.02 -0.07 -0.04 1.21 0.84 1ox7B1 ILE 356 HG23 -1.11 -0.02 -0.12 -0.04 0.93 -0.36 1ox7B1 ILE 356 HD13 -0.16 -0.02 -0.04 -0.04 0.88 0.62 1ox7B1 GLY 357 H -0.07 0.43 -0.39 -0.55 8.43 7.85 1ox7B1 GLY 357 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 1ox7B1 GLY 357 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.74 1ox7B1 GLU 358 H -0.05 0.62 -0.20 -0.55 8.60 8.43 1ox7B1 GLU 358 HA -0.05 0.21 0.65 -0.75 4.29 4.34 1ox7B1 GLU 358 HB2 -0.11 -0.02 0.04 -0.04 2.09 1.96 1ox7B1 GLU 358 HB3 -0.20 -0.03 0.03 -0.04 1.99 1.75 1ox7B1 GLU 358 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.16 1ox7B1 GLU 358 HG3 -0.07 0.16 -0.21 -0.04 2.34 2.17