============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 5 0.840 12.698 7.498 -5.451 -99.200 -91.000 TRP 8 1.040 11.485 6.983 4.191 -99.200 -91.000 TRP6 8 1.020 11.983 4.928 5.251 -99.200 -91.000 HIS 19 0.900 -4.945 -12.277 9.928 -99.200 -91.000 TYR 26 0.840 -1.689 -6.035 18.588 -99.200 -91.000 TYR 30 0.840 -6.929 -3.885 8.962 -99.200 -91.000 TRP 34 1.040 6.954 -5.153 -0.632 -99.200 -91.000 TRP6 34 1.020 8.923 -4.289 0.346 -99.200 -91.000 TYR 37 0.840 11.104 -7.151 -2.853 -99.200 -91.000 PHE 56 1.000 -1.472 6.610 9.069 -99.200 -91.000 HIS 68 0.900 18.299 0.141 18.920 -99.200 -91.000 PHE 84 1.000 -3.128 9.642 4.449 -99.200 -91.000 TYR 85 0.840 -2.264 0.419 2.768 -99.200 -91.000 PHE 90 1.000 3.033 -11.014 11.648 -99.200 -91.000 TYR 93 0.840 7.243 -16.857 18.286 -99.200 -91.000 TYR 99 0.840 7.222 -14.947 23.947 -99.200 -91.000 TYR 115 0.840 17.987 -11.562 23.684 -99.200 -91.000 TYR 126 0.840 17.909 5.055 17.695 -99.200 -91.000 PHE 132 1.000 13.264 10.854 17.977 -99.200 -91.000 HIS 134 0.900 7.030 4.191 23.772 -99.200 -91.000 HIS 148 0.900 13.052 -16.562 23.872 -99.200 -91.000 PHE 155 1.000 1.124 -2.109 18.400 -99.200 -91.000 TYR 160 0.840 -3.623 3.101 27.555 -99.200 -91.000 HIS 163 0.900 -4.467 11.997 35.388 -99.200 -91.000 PHE 168 1.000 -2.388 11.204 31.508 -99.200 -91.000 TRP 172 1.040 2.874 0.060 32.601 -99.200 -91.000 TRP6 172 1.020 0.744 -0.928 32.946 -99.200 -91.000 TYR 180 0.840 3.299 18.774 39.592 -99.200 -91.000 PHE 183 1.000 3.295 12.419 29.936 -99.200 -91.000 TRP 190 1.040 7.041 5.586 37.474 -99.200 -91.000 TRP6 190 1.020 7.498 6.206 39.718 -99.200 -91.000 PHE 192 1.000 13.928 -0.749 31.354 -99.200 -91.000 TRP 197 1.040 6.230 -5.754 39.871 -99.200 -91.000 TRP6 197 1.020 4.091 -6.495 39.207 -99.200 -91.000 TYR 202 0.840 8.057 -15.843 33.571 -99.200 -91.000 TYR 207 0.840 1.751 0.427 41.320 -99.200 -91.000 TYR 216 0.840 0.475 11.905 42.701 -99.200 -91.000 TYR 223 0.840 3.106 0.034 47.843 -99.200 -91.000 TYR 236 0.840 12.378 -4.460 44.625 -99.200 -91.000 TRP 243 1.040 9.099 2.014 39.686 -99.200 -91.000 TRP6 243 1.020 8.941 -0.147 40.630 -99.200 -91.000 TRP 245 1.040 8.096 12.605 44.285 -99.200 -91.000 TRP6 245 1.020 5.924 11.670 44.331 -99.200 -91.000 PHE 253 1.000 15.192 4.449 29.280 -99.200 -91.000 HIS 257 0.900 22.462 -1.620 26.396 -99.200 -91.000 PHE 260 1.000 17.940 -4.828 33.436 -99.200 -91.000 PHE 264 1.000 22.010 -11.638 27.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ik3A1 GLY 228 HA2 -0.12 -0.02 0.13 -0.51 4.01 3.49 3ik3A1 GLY 228 HA3 -0.17 -0.04 0.16 -0.51 4.01 3.45 3ik3A1 SER 229 H 0.00 0.37 0.18 -0.55 8.46 8.47 3ik3A1 SER 229 HA 0.00 0.16 0.69 -0.75 4.49 4.59 3ik3A1 SER 229 HB2 0.04 -0.05 -0.05 -0.04 3.95 3.85 3ik3A1 SER 229 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3ik3A1 PRO 230 HA 0.04 0.10 0.22 -0.51 4.44 4.29 3ik3A1 PRO 230 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 3ik3A1 PRO 230 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 3ik3A1 PRO 230 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 3ik3A1 PRO 230 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 3ik3A1 PRO 230 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 3ik3A1 PRO 230 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 3ik3A1 ASN 231 H 0.05 0.07 -0.26 -0.55 8.53 7.85 3ik3A1 ASN 231 HA 0.03 0.23 0.82 -0.75 4.76 5.09 3ik3A1 ASN 231 HB2 0.02 -0.04 -0.03 -0.04 2.88 2.80 3ik3A1 ASN 231 HB3 0.03 -0.02 0.03 -0.04 2.79 2.80 3ik3A1 ASN 231 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3ik3A1 ASN 231 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3ik3A1 TYR 232 H 0.16 0.46 -0.17 -0.55 8.29 8.19 3ik3A1 TYR 232 HA 0.01 0.02 0.62 -0.75 4.56 4.46 3ik3A1 TYR 232 HB2 0.00 -0.08 0.12 -0.04 3.06 3.07 3ik3A1 TYR 232 HB3 -0.00 0.08 0.14 -0.04 2.98 3.16 3ik3A1 TYR 232 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.02 3ik3A1 TYR 232 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 3ik3A1 ASP 233 H -0.40 0.27 0.16 -0.55 8.40 7.88 3ik3A1 ASP 233 HA -0.34 0.13 0.57 -0.75 4.63 4.23 3ik3A1 ASP 233 HB2 -0.10 0.14 -0.06 -0.04 2.71 2.65 3ik3A1 ASP 233 HB3 -0.12 -0.03 0.14 -0.04 2.70 2.65 3ik3A1 LYS 234 H -0.40 0.19 0.09 -0.55 8.42 7.75 3ik3A1 LYS 234 HA -0.49 0.10 0.19 -0.75 4.32 3.37 3ik3A1 LYS 234 HB2 -0.28 0.06 0.07 -0.04 1.87 1.68 3ik3A1 LYS 234 HB3 -0.11 0.01 0.09 -0.04 1.79 1.74 3ik3A1 LYS 234 HG2 -0.18 -0.07 0.09 -0.04 1.46 1.26 3ik3A1 LYS 234 HG3 -0.66 0.05 -0.13 -0.04 1.46 0.67 3ik3A1 LYS 234 HD2 -0.32 0.03 -0.02 -0.04 1.69 1.33 3ik3A1 LYS 234 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 3ik3A1 LYS 234 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 3ik3A1 LYS 234 HE3 -0.19 0.05 -0.03 -0.04 2.99 2.78 3ik3A1 TRP 235 H -0.02 -0.05 -0.33 -0.55 7.97 7.02 3ik3A1 TRP 235 HA -0.06 0.25 0.72 -0.75 4.62 4.77 3ik3A1 TRP 235 HB2 -0.09 -0.05 -0.01 -0.04 3.23 3.05 3ik3A1 TRP 235 HB3 -0.07 -0.07 -0.04 -0.04 3.23 3.01 3ik3A1 TRP 235 HD1 -0.05 -0.05 -0.03 -0.04 7.22 7.05 3ik3A1 TRP 235 HE1 -0.01 0.05 -0.01 -0.04 10.20 10.19 3ik3A1 TRP 235 HE3 -0.05 -0.08 -0.17 -0.04 7.59 7.25 3ik3A1 TRP 235 HZ2 0.00 0.12 0.02 -0.04 7.44 7.55 3ik3A1 TRP 235 HZ3 -0.02 0.11 -0.38 -0.04 7.13 6.80 3ik3A1 TRP 235 HH2 -0.00 0.05 -0.03 -0.04 7.19 7.17 3ik3A1 GLU 236 H -0.03 0.19 -0.14 -0.55 8.60 8.09 3ik3A1 GLU 236 HA 0.02 0.16 0.60 -0.75 4.29 4.32 3ik3A1 GLU 236 HB2 -0.06 0.06 0.15 -0.04 2.09 2.20 3ik3A1 GLU 236 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 3ik3A1 GLU 236 HG2 -0.00 -0.10 -0.02 -0.04 2.34 2.18 3ik3A1 GLU 236 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 3ik3A1 MET 237 H -0.02 0.62 0.42 -0.55 8.47 8.94 3ik3A1 MET 237 HA 0.00 0.18 0.80 -0.75 4.52 4.75 3ik3A1 MET 237 HB2 -0.09 -0.02 -0.12 -0.04 2.15 1.87 3ik3A1 MET 237 HB3 -0.10 -0.05 0.05 -0.04 2.03 1.89 3ik3A1 MET 237 HG2 -0.10 0.02 -0.05 -0.04 2.63 2.46 3ik3A1 MET 237 HG3 -0.08 0.09 -0.29 -0.04 2.56 2.24 3ik3A1 MET 237 HE3 -1.14 -0.01 -0.11 -0.04 2.10 0.79 3ik3A1 GLU 238 H 0.01 0.17 0.14 -0.55 8.60 8.37 3ik3A1 GLU 238 HA -0.04 0.15 0.79 -0.75 4.29 4.43 3ik3A1 GLU 238 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 3ik3A1 GLU 238 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 3ik3A1 GLU 238 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 3ik3A1 GLU 238 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3ik3A1 ARG 239 H -0.11 0.21 0.15 -0.55 8.46 8.17 3ik3A1 ARG 239 HA -0.07 0.10 0.34 -0.75 4.34 3.96 3ik3A1 ARG 239 HB2 -0.15 -0.04 0.12 -0.04 1.90 1.79 3ik3A1 ARG 239 HB3 -0.15 0.06 -0.00 -0.04 1.80 1.67 3ik3A1 ARG 239 HG2 -1.43 0.00 0.03 -0.04 1.67 0.23 3ik3A1 ARG 239 HG3 -0.42 -0.04 0.09 -0.04 1.67 1.26 3ik3A1 ARG 239 HD2 -0.41 -0.05 0.02 -0.04 3.22 2.74 3ik3A1 ARG 239 HD3 -0.58 0.36 0.05 -0.04 3.22 3.01 3ik3A1 THR 240 H -0.01 0.04 -0.27 -0.55 8.28 7.50 3ik3A1 THR 240 HA 0.04 0.20 0.48 -0.75 4.39 4.35 3ik3A1 THR 240 HB 0.03 0.04 0.07 -0.04 4.32 4.42 3ik3A1 THR 240 HG23 0.00 0.00 0.01 -0.04 1.22 1.20 3ik3A1 ASP 241 H 0.05 0.48 -0.46 -0.55 8.40 7.92 3ik3A1 ASP 241 HA 0.13 0.02 0.55 -0.75 4.63 4.58 3ik3A1 ASP 241 HB2 0.02 0.19 0.02 -0.04 2.71 2.90 3ik3A1 ASP 241 HB3 0.24 -0.10 0.06 -0.04 2.70 2.86 3ik3A1 ILE 242 H 0.10 0.44 -0.42 -0.55 8.25 7.81 3ik3A1 ILE 242 HA 0.13 0.25 0.77 -0.75 4.18 4.57 3ik3A1 ILE 242 HB 0.20 0.11 0.05 -0.04 1.89 2.21 3ik3A1 ILE 242 HG12 0.05 -0.04 -0.23 -0.04 1.49 1.22 3ik3A1 ILE 242 HG13 0.11 -0.03 -0.20 -0.04 1.21 1.05 3ik3A1 ILE 242 HG23 0.01 -0.02 -0.36 -0.04 0.93 0.52 3ik3A1 ILE 242 HD13 -0.12 0.02 -0.32 -0.04 0.88 0.42 3ik3A1 THR 243 H 0.08 0.71 0.36 -0.55 8.28 8.89 3ik3A1 THR 243 HA 0.04 0.10 0.77 -0.75 4.39 4.54 3ik3A1 THR 243 HB 0.03 -0.07 0.19 -0.04 4.32 4.44 3ik3A1 THR 243 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 3ik3A1 MET 244 H 0.01 0.17 0.16 -0.55 8.47 8.25 3ik3A1 MET 244 HA -0.05 0.11 0.69 -0.75 4.52 4.52 3ik3A1 MET 244 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.15 3ik3A1 MET 244 HB3 -0.15 0.06 -0.02 -0.04 2.03 1.89 3ik3A1 MET 244 HG2 0.01 0.09 -0.16 -0.04 2.63 2.52 3ik3A1 MET 244 HG3 -0.02 -0.02 -0.04 -0.04 2.56 2.43 3ik3A1 MET 244 HE3 -0.42 0.01 -0.12 -0.04 2.10 1.53 3ik3A1 LYS 245 H -0.03 0.64 0.22 -0.55 8.42 8.70 3ik3A1 LYS 245 HA 0.05 0.17 0.89 -0.75 4.32 4.67 3ik3A1 LYS 245 HB2 -0.08 0.06 0.09 -0.04 1.87 1.91 3ik3A1 LYS 245 HB3 0.15 -0.11 0.17 -0.04 1.79 1.96 3ik3A1 LYS 245 HG2 0.03 0.05 -0.29 -0.04 1.46 1.21 3ik3A1 LYS 245 HG3 -0.01 0.07 -0.39 -0.04 1.46 1.08 3ik3A1 LYS 245 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 3ik3A1 LYS 245 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.61 3ik3A1 LYS 245 HE2 0.01 -0.00 -0.16 -0.04 2.99 2.80 3ik3A1 LYS 245 HE3 -0.01 0.03 -0.20 -0.04 2.99 2.77 3ik3A1 HIS 246 H 0.10 0.07 0.15 -0.55 8.41 8.19 3ik3A1 HIS 246 HA 0.13 0.08 0.30 -0.75 4.63 4.39 3ik3A1 HIS 246 HB2 0.04 0.10 0.07 -0.04 3.26 3.43 3ik3A1 HIS 246 HB3 0.04 0.01 0.11 -0.04 3.20 3.31 3ik3A1 HIS 246 HD2 0.03 0.16 -0.23 -0.04 6.97 6.88 3ik3A1 HIS 246 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 3ik3A1 LYS 247 H 0.16 0.10 0.19 -0.55 8.42 8.31 3ik3A1 LYS 247 HA -0.48 0.18 0.80 -0.75 4.32 4.07 3ik3A1 LYS 247 HB2 -0.21 0.01 0.13 -0.04 1.87 1.75 3ik3A1 LYS 247 HB3 -0.06 -0.09 0.10 -0.04 1.79 1.69 3ik3A1 LYS 247 HG2 -0.19 0.04 0.03 -0.04 1.46 1.30 3ik3A1 LYS 247 HG3 -0.75 0.09 0.11 -0.04 1.46 0.86 3ik3A1 LYS 247 HD2 -0.08 -0.08 -0.05 -0.04 1.69 1.43 3ik3A1 LYS 247 HD3 -0.14 0.18 0.06 -0.04 1.68 1.74 3ik3A1 LYS 247 HE2 -0.31 -0.01 -0.02 -0.04 2.99 2.61 3ik3A1 LYS 247 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3ik3A1 LEU 248 H -0.15 0.71 0.41 -0.55 8.37 8.80 3ik3A1 LEU 248 HA 0.15 0.04 0.48 -0.75 4.35 4.27 3ik3A1 LEU 248 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 3ik3A1 LEU 248 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.59 3ik3A1 LEU 248 HG -0.05 -0.04 -0.16 -0.04 1.64 1.34 3ik3A1 LEU 248 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 3ik3A1 LEU 248 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 3ik3A1 GLY 249 H 0.18 0.21 0.19 -0.55 8.43 8.46 3ik3A1 GLY 249 HA2 0.10 0.09 0.33 -0.51 4.01 4.02 3ik3A1 GLY 249 HA3 0.09 0.03 0.17 -0.51 4.01 3.80 3ik3A1 GLY 250 H 0.06 0.18 -0.39 -0.55 8.43 7.73 3ik3A1 GLY 250 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 3ik3A1 GLY 250 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 3ik3A1 GLY 251 H -0.02 0.39 -0.31 -0.55 8.43 7.94 3ik3A1 GLY 251 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 3ik3A1 GLY 251 HA3 -0.04 0.18 0.60 -0.51 4.01 4.24 3ik3A1 GLN 252 H -0.16 0.37 -0.28 -0.55 8.47 7.85 3ik3A1 GLN 252 HA -0.16 0.10 0.25 -0.75 4.36 3.80 3ik3A1 GLN 252 HB2 -0.29 -0.03 0.11 -0.04 2.15 1.90 3ik3A1 GLN 252 HB3 -0.23 0.15 0.10 -0.04 2.02 2.00 3ik3A1 GLN 252 HG2 -0.74 -0.07 0.03 -0.04 2.40 1.58 3ik3A1 GLN 252 HG3 -1.32 -0.01 -0.33 -0.04 2.39 0.68 3ik3A1 GLN 252 HE21 -0.23 -0.04 0.01 -0.04 6.97 6.66 3ik3A1 GLN 252 HE22 -0.62 0.01 -0.03 -0.04 7.69 7.00 3ik3A1 TYR 253 H -0.11 0.10 -0.41 -0.55 8.29 7.32 3ik3A1 TYR 253 HA -0.32 0.17 0.75 -0.75 4.56 4.41 3ik3A1 TYR 253 HB2 -0.20 0.05 -0.08 -0.04 3.06 2.79 3ik3A1 TYR 253 HB3 -0.46 -0.02 0.05 -0.04 2.98 2.52 3ik3A1 TYR 253 HD2 -0.99 0.09 -0.20 -0.04 7.15 6.00 3ik3A1 TYR 253 HE2 -0.25 -0.02 -0.09 -0.04 6.85 6.46 3ik3A1 GLY 254 H -0.04 0.46 -0.26 -0.55 8.43 8.04 3ik3A1 GLY 254 HA2 -0.00 0.08 0.30 -0.51 4.01 3.88 3ik3A1 GLY 254 HA3 0.04 0.13 0.62 -0.51 4.01 4.29 3ik3A1 GLU 255 H 0.07 0.18 0.13 -0.55 8.60 8.43 3ik3A1 GLU 255 HA -0.04 0.09 0.51 -0.75 4.29 4.09 3ik3A1 GLU 255 HB2 0.15 0.09 0.33 -0.04 2.09 2.62 3ik3A1 GLU 255 HB3 0.27 -0.04 0.26 -0.04 1.99 2.44 3ik3A1 GLU 255 HG2 0.08 -0.05 0.07 -0.04 2.34 2.39 3ik3A1 GLU 255 HG3 0.11 -0.01 0.09 -0.04 2.34 2.49 3ik3A1 VAL 256 H -0.15 0.57 -0.17 -0.55 8.24 7.94 3ik3A1 VAL 256 HA 0.06 0.36 1.02 -0.75 4.13 4.81 3ik3A1 VAL 256 HB -0.01 -0.08 -0.05 -0.04 2.12 1.95 3ik3A1 VAL 256 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 3ik3A1 VAL 256 HG23 0.18 0.01 -0.26 -0.04 0.95 0.84 3ik3A1 TYR 257 H 0.12 0.69 0.30 -0.55 8.29 8.85 3ik3A1 TYR 257 HA -0.07 0.09 0.97 -0.75 4.56 4.80 3ik3A1 TYR 257 HB2 -0.11 -0.01 -0.00 -0.04 3.06 2.89 3ik3A1 TYR 257 HB3 -0.10 0.17 -0.15 -0.04 2.98 2.86 3ik3A1 TYR 257 HD2 -0.03 0.18 -0.25 -0.04 7.15 7.00 3ik3A1 TYR 257 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 3ik3A1 GLU 258 H -0.26 0.48 0.23 -0.55 8.60 8.50 3ik3A1 GLU 258 HA -0.12 0.17 0.93 -0.75 4.29 4.52 3ik3A1 GLU 258 HB2 -0.48 -0.05 0.14 -0.04 2.09 1.66 3ik3A1 GLU 258 HB3 -0.60 -0.12 0.12 -0.04 1.99 1.34 3ik3A1 GLU 258 HG2 -0.27 0.08 -0.09 -0.04 2.34 2.02 3ik3A1 GLU 258 HG3 -0.60 0.05 0.13 -0.04 2.34 1.88 3ik3A1 GLY 259 H -0.09 0.77 0.39 -0.55 8.43 8.96 3ik3A1 GLY 259 HA2 -0.04 0.26 0.89 -0.51 4.01 4.61 3ik3A1 GLY 259 HA3 -0.03 -0.04 0.21 -0.51 4.01 3.64 3ik3A1 VAL 260 H 0.03 0.45 0.26 -0.55 8.24 8.43 3ik3A1 VAL 260 HA 0.08 0.23 0.85 -0.75 4.13 4.54 3ik3A1 VAL 260 HB 0.04 -0.11 0.10 -0.04 2.12 2.11 3ik3A1 VAL 260 HG13 0.06 0.11 -0.23 -0.04 0.97 0.87 3ik3A1 VAL 260 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 3ik3A1 TRP 261 H 0.31 0.67 0.14 -0.55 7.97 8.54 3ik3A1 TRP 261 HA 0.06 0.13 0.61 -0.75 4.62 4.66 3ik3A1 TRP 261 HB2 0.09 -0.01 -0.03 -0.04 3.23 3.24 3ik3A1 TRP 261 HB3 0.12 0.03 -0.01 -0.04 3.23 3.33 3ik3A1 TRP 261 HD1 0.06 0.09 -0.06 -0.04 7.22 7.27 3ik3A1 TRP 261 HE1 0.13 -0.02 -0.04 -0.04 10.20 10.23 3ik3A1 TRP 261 HE3 0.10 0.00 -0.11 -0.04 7.59 7.55 3ik3A1 TRP 261 HZ2 0.27 0.01 -0.04 -0.04 7.44 7.63 3ik3A1 TRP 261 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.08 3ik3A1 TRP 261 HH2 0.02 0.06 -0.02 -0.04 7.19 7.21 3ik3A1 LYS 262 H 0.27 0.67 0.32 -0.55 8.42 9.14 3ik3A1 LYS 262 HA 0.06 0.03 0.09 -0.75 4.32 3.75 3ik3A1 LYS 262 HB2 0.08 -0.09 0.20 -0.04 1.87 2.02 3ik3A1 LYS 262 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 3ik3A1 LYS 262 HG2 0.06 -0.06 0.01 -0.04 1.46 1.43 3ik3A1 LYS 262 HG3 0.11 0.17 -0.07 -0.04 1.46 1.63 3ik3A1 LYS 262 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 3ik3A1 LYS 262 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 3ik3A1 LYS 262 HE2 0.06 0.26 -0.22 -0.04 2.99 3.05 3ik3A1 LYS 262 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.90 3ik3A1 LYS 263 H -0.02 0.13 -0.02 -0.55 8.42 7.96 3ik3A1 LYS 263 HA -0.23 0.02 0.27 -0.75 4.32 3.62 3ik3A1 LYS 263 HB2 -0.23 -0.02 0.11 -0.04 1.87 1.69 3ik3A1 LYS 263 HB3 -0.94 0.01 0.01 -0.04 1.79 0.82 3ik3A1 LYS 263 HG2 -1.00 0.03 -0.12 -0.04 1.46 0.33 3ik3A1 LYS 263 HG3 -0.34 -0.02 0.05 -0.04 1.46 1.11 3ik3A1 LYS 263 HD2 -0.17 -0.02 0.00 -0.04 1.69 1.47 3ik3A1 LYS 263 HD3 -0.51 0.01 -0.03 -0.04 1.68 1.11 3ik3A1 LYS 263 HE2 -0.29 0.01 -0.04 -0.04 2.99 2.63 3ik3A1 LYS 263 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.76 3ik3A1 TYR 264 H -0.43 0.26 -0.54 -0.55 8.29 7.03 3ik3A1 TYR 264 HA -0.23 0.17 0.74 -0.75 4.56 4.49 3ik3A1 TYR 264 HB2 -0.76 0.06 -0.06 -0.04 3.06 2.25 3ik3A1 TYR 264 HB3 -0.38 -0.05 0.15 -0.04 2.98 2.65 3ik3A1 TYR 264 HD2 -1.62 0.03 -0.07 -0.04 7.15 5.45 3ik3A1 TYR 264 HE2 -0.26 0.01 -0.05 -0.04 6.85 6.51 3ik3A1 SER 265 H -0.06 0.73 -0.16 -0.55 8.46 8.43 3ik3A1 SER 265 HA 0.01 -0.01 0.31 -0.75 4.49 4.05 3ik3A1 SER 265 HB2 0.01 0.15 0.49 -0.04 3.95 4.56 3ik3A1 SER 265 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 3ik3A1 LEU 266 H 0.03 0.60 0.02 -0.55 8.37 8.48 3ik3A1 LEU 266 HA 0.07 -0.08 0.34 -0.75 4.35 3.93 3ik3A1 LEU 266 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 3ik3A1 LEU 266 HB3 0.28 -0.07 -0.04 -0.04 1.64 1.77 3ik3A1 LEU 266 HG 0.19 0.14 -0.21 -0.04 1.64 1.71 3ik3A1 LEU 266 HD13 0.08 -0.03 0.10 -0.04 0.93 1.03 3ik3A1 LEU 266 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 3ik3A1 THR 267 H 0.06 0.05 0.09 -0.55 8.28 7.93 3ik3A1 THR 267 HA -0.01 0.23 0.83 -0.75 4.39 4.69 3ik3A1 THR 267 HB -0.01 -0.08 0.13 -0.04 4.32 4.32 3ik3A1 THR 267 HG23 -0.52 0.02 0.03 -0.04 1.22 0.71 3ik3A1 VAL 268 H 0.00 0.64 0.27 -0.55 8.24 8.61 3ik3A1 VAL 268 HA 0.17 0.07 1.01 -0.75 4.13 4.63 3ik3A1 VAL 268 HB 0.08 0.15 -0.02 -0.04 2.12 2.29 3ik3A1 VAL 268 HG13 0.22 0.02 -0.35 -0.04 0.97 0.82 3ik3A1 VAL 268 HG23 0.05 -0.02 -0.38 -0.04 0.95 0.56 3ik3A1 ALA 269 H 0.13 0.61 0.18 -0.55 8.40 8.77 3ik3A1 ALA 269 HA 0.09 0.29 1.00 -0.75 4.34 4.97 3ik3A1 ALA 269 HB3 0.11 -0.02 -0.03 -0.04 1.41 1.43 3ik3A1 VAL 270 H 0.03 0.66 0.25 -0.55 8.24 8.62 3ik3A1 VAL 270 HA -0.03 0.31 1.05 -0.75 4.13 4.70 3ik3A1 VAL 270 HB -0.12 -0.02 -0.01 -0.04 2.12 1.92 3ik3A1 VAL 270 HG13 -0.56 0.00 -0.24 -0.04 0.97 0.13 3ik3A1 VAL 270 HG23 -0.10 -0.01 -0.37 -0.04 0.95 0.43 3ik3A1 LYS 271 H 0.03 0.63 0.36 -0.55 8.42 8.90 3ik3A1 LYS 271 HA 0.14 0.40 1.12 -0.75 4.32 5.23 3ik3A1 LYS 271 HB2 0.03 -0.03 0.07 -0.04 1.87 1.89 3ik3A1 LYS 271 HB3 0.03 -0.09 0.10 -0.04 1.79 1.80 3ik3A1 LYS 271 HG2 0.22 0.04 -0.03 -0.04 1.46 1.65 3ik3A1 LYS 271 HG3 0.11 0.03 -0.05 -0.04 1.46 1.51 3ik3A1 LYS 271 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 3ik3A1 LYS 271 HD3 -0.20 -0.05 -0.06 -0.04 1.68 1.33 3ik3A1 LYS 271 HE2 0.06 -0.05 -0.06 -0.04 2.99 2.89 3ik3A1 LYS 271 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 3ik3A1 THR 272 H 0.25 0.52 0.34 -0.55 8.28 8.83 3ik3A1 THR 272 HA 0.28 0.46 1.10 -0.75 4.39 5.47 3ik3A1 THR 272 HB 0.12 -0.00 -0.02 -0.04 4.32 4.37 3ik3A1 THR 272 HG23 -0.17 0.02 -0.31 -0.04 1.22 0.71 3ik3A1 LEU 273 H -0.14 0.54 0.22 -0.55 8.37 8.44 3ik3A1 LEU 273 HA -0.04 0.10 0.61 -0.75 4.35 4.27 3ik3A1 LEU 273 HB2 -0.27 0.06 -0.01 -0.04 1.64 1.38 3ik3A1 LEU 273 HB3 -0.79 -0.07 0.12 -0.04 1.64 0.87 3ik3A1 LEU 273 HG -0.28 0.21 -0.18 -0.04 1.64 1.35 3ik3A1 LEU 273 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 3ik3A1 LEU 273 HD23 -0.14 -0.04 -0.20 -0.04 0.89 0.47 3ik3A1 LYS 274 H -0.08 0.15 0.09 -0.55 8.42 8.01 3ik3A1 LYS 274 HA -0.16 0.08 0.75 -0.75 4.32 4.23 3ik3A1 LYS 274 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 3ik3A1 LYS 274 HB3 -0.08 0.03 0.11 -0.04 1.79 1.82 3ik3A1 LYS 274 HG2 -0.05 0.03 0.02 -0.04 1.46 1.42 3ik3A1 LYS 274 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.21 3ik3A1 LYS 274 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 3ik3A1 LYS 274 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3ik3A1 LYS 274 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3ik3A1 LYS 274 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 3ik3A1 GLU 275 H -0.15 0.11 0.15 -0.55 8.60 8.17 3ik3A1 GLU 275 HA -0.25 0.03 0.38 -0.75 4.29 3.69 3ik3A1 GLU 275 HB2 -0.11 0.04 0.09 -0.04 2.09 2.07 3ik3A1 GLU 275 HB3 -0.16 0.03 0.15 -0.04 1.99 1.96 3ik3A1 GLU 275 HG2 -0.11 -0.11 0.16 -0.04 2.34 2.24 3ik3A1 GLU 275 HG3 -0.08 0.04 -0.01 -0.04 2.34 2.26 3ik3A1 ASP 276 H -0.11 0.12 0.20 -0.55 8.40 8.06 3ik3A1 ASP 276 HA -0.06 0.03 0.34 -0.75 4.63 4.19 3ik3A1 ASP 276 HB2 -0.05 0.27 0.07 -0.04 2.71 2.96 3ik3A1 ASP 276 HB3 -0.04 -0.01 0.17 -0.04 2.70 2.78 3ik3A1 THR 277 H -0.10 0.03 -0.14 -0.55 8.28 7.53 3ik3A1 THR 277 HA -0.04 0.23 0.66 -0.75 4.39 4.48 3ik3A1 THR 277 HB -0.09 -0.03 0.04 -0.04 4.32 4.20 3ik3A1 THR 277 HG23 -0.02 -0.11 0.06 -0.04 1.22 1.12 3ik3A1 MET 278 H -0.01 0.22 0.14 -0.55 8.47 8.28 3ik3A1 MET 278 HA -0.01 0.20 0.89 -0.75 4.52 4.85 3ik3A1 MET 278 HB2 -0.00 0.02 0.15 -0.04 2.15 2.27 3ik3A1 MET 278 HB3 -0.00 0.02 0.24 -0.04 2.03 2.25 3ik3A1 MET 278 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.59 3ik3A1 MET 278 HG3 -0.00 0.03 0.05 -0.04 2.56 2.60 3ik3A1 MET 278 HE3 0.00 -0.02 0.08 -0.04 2.10 2.13 3ik3A1 GLU 279 H -0.01 0.10 -0.37 -0.55 8.60 7.78 3ik3A1 GLU 279 HA 0.03 0.24 0.84 -0.75 4.29 4.66 3ik3A1 GLU 279 HB2 0.04 0.04 0.00 -0.04 2.09 2.13 3ik3A1 GLU 279 HB3 0.08 0.04 0.13 -0.04 1.99 2.19 3ik3A1 GLU 279 HG2 0.02 0.10 -0.07 -0.04 2.34 2.35 3ik3A1 GLU 279 HG3 0.01 -0.17 -0.20 -0.04 2.34 1.93 3ik3A1 VAL 280 H 0.02 0.21 -0.19 -0.55 8.24 7.73 3ik3A1 VAL 280 HA 0.14 0.09 0.29 -0.75 4.13 3.90 3ik3A1 VAL 280 HB 0.05 0.01 0.07 -0.04 2.12 2.22 3ik3A1 VAL 280 HG13 0.24 0.03 -0.15 -0.04 0.97 1.05 3ik3A1 VAL 280 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 3ik3A1 GLU 281 H 0.05 0.14 -0.16 -0.55 8.60 8.08 3ik3A1 GLU 281 HA 0.05 0.11 0.36 -0.75 4.29 4.06 3ik3A1 GLU 281 HB2 0.02 -0.01 0.08 -0.04 2.09 2.15 3ik3A1 GLU 281 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 3ik3A1 GLU 281 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 3ik3A1 GLU 281 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 3ik3A1 GLU 282 H 0.05 0.09 -0.27 -0.55 8.60 7.93 3ik3A1 GLU 282 HA -0.01 0.09 0.39 -0.75 4.29 4.00 3ik3A1 GLU 282 HB2 0.00 -0.00 0.08 -0.04 2.09 2.14 3ik3A1 GLU 282 HB3 0.05 0.08 0.08 -0.04 1.99 2.15 3ik3A1 GLU 282 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 3ik3A1 GLU 282 HG3 -0.04 -0.02 -0.08 -0.04 2.34 2.16 3ik3A1 PHE 283 H 0.22 0.48 -0.17 -0.55 8.34 8.31 3ik3A1 PHE 283 HA -0.00 0.06 0.41 -0.75 4.62 4.34 3ik3A1 PHE 283 HB2 0.08 0.04 0.06 -0.04 3.15 3.28 3ik3A1 PHE 283 HB3 0.18 0.06 0.08 -0.04 3.06 3.34 3ik3A1 PHE 283 HD2 0.06 0.01 -0.28 -0.04 7.28 7.04 3ik3A1 PHE 283 HE2 0.08 0.07 -0.41 -0.04 7.38 7.07 3ik3A1 PHE 283 HZ 0.14 0.07 -0.58 -0.04 7.32 6.91 3ik3A1 LEU 284 H 0.19 0.50 -0.15 -0.55 8.37 8.36 3ik3A1 LEU 284 HA 0.05 0.03 0.39 -0.75 4.35 4.07 3ik3A1 LEU 284 HB2 0.07 0.21 0.20 -0.04 1.64 2.08 3ik3A1 LEU 284 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 3ik3A1 LEU 284 HG -0.09 -0.00 0.02 -0.04 1.64 1.52 3ik3A1 LEU 284 HD13 -0.31 0.01 0.01 -0.04 0.93 0.60 3ik3A1 LEU 284 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 3ik3A1 LYS 285 H -0.01 0.47 -0.22 -0.55 8.42 8.11 3ik3A1 LYS 285 HA -0.08 0.02 0.49 -0.75 4.32 3.99 3ik3A1 LYS 285 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 3ik3A1 LYS 285 HB3 -0.06 0.12 0.17 -0.04 1.79 1.97 3ik3A1 LYS 285 HG2 -0.13 0.01 -0.18 -0.04 1.46 1.12 3ik3A1 LYS 285 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.32 3ik3A1 LYS 285 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 3ik3A1 LYS 285 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 3ik3A1 LYS 285 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 3ik3A1 LYS 285 HE3 -0.12 0.01 -0.05 -0.04 2.99 2.79 3ik3A1 GLU 286 H -0.13 0.51 -0.18 -0.55 8.60 8.25 3ik3A1 GLU 286 HA -0.21 0.01 0.44 -0.75 4.29 3.78 3ik3A1 GLU 286 HB2 -0.23 0.04 0.13 -0.04 2.09 1.99 3ik3A1 GLU 286 HB3 -0.39 0.15 0.16 -0.04 1.99 1.86 3ik3A1 GLU 286 HG2 -0.31 -0.03 -0.20 -0.04 2.34 1.76 3ik3A1 GLU 286 HG3 -0.25 -0.03 0.02 -0.04 2.34 2.04 3ik3A1 ALA 287 H -0.20 0.46 -0.20 -0.55 8.40 7.91 3ik3A1 ALA 287 HA -0.26 -0.01 0.34 -0.75 4.34 3.66 3ik3A1 ALA 287 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 3ik3A1 ALA 288 H -0.15 0.51 -0.13 -0.55 8.40 8.08 3ik3A1 ALA 288 HA -0.18 -0.02 0.40 -0.75 4.34 3.79 3ik3A1 ALA 288 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 3ik3A1 VAL 289 H -0.19 0.54 -0.21 -0.55 8.24 7.82 3ik3A1 VAL 289 HA -0.19 0.02 0.32 -0.75 4.13 3.52 3ik3A1 VAL 289 HB -0.23 0.11 0.16 -0.04 2.12 2.12 3ik3A1 VAL 289 HG13 -0.31 -0.02 -0.15 -0.04 0.97 0.45 3ik3A1 VAL 289 HG23 -0.28 0.02 0.02 -0.04 0.95 0.67 3ik3A1 MET 290 H -0.24 0.51 -0.11 -0.55 8.47 8.09 3ik3A1 MET 290 HA -0.14 0.01 0.32 -0.75 4.52 3.96 3ik3A1 MET 290 HB2 -0.31 0.06 0.10 -0.04 2.15 1.96 3ik3A1 MET 290 HB3 -0.22 -0.07 0.04 -0.04 2.03 1.74 3ik3A1 MET 290 HG2 -0.19 -0.06 -0.02 -0.04 2.63 2.32 3ik3A1 MET 290 HG3 -0.23 0.36 0.07 -0.04 2.56 2.72 3ik3A1 MET 290 HE3 -0.16 -0.01 -0.16 -0.04 2.10 1.73 3ik3A1 LYS 291 H -0.39 0.52 -0.22 -0.55 8.42 7.78 3ik3A1 LYS 291 HA -0.91 -0.02 0.37 -0.75 4.32 3.01 3ik3A1 LYS 291 HB2 -0.31 0.25 0.11 -0.04 1.87 1.87 3ik3A1 LYS 291 HB3 -0.31 -0.08 0.04 -0.04 1.79 1.41 3ik3A1 LYS 291 HG2 -2.41 -0.07 -0.01 -0.04 1.46 -1.07 3ik3A1 LYS 291 HG3 -0.82 0.13 0.01 -0.04 1.46 0.74 3ik3A1 LYS 291 HD2 -0.29 0.02 -0.09 -0.04 1.69 1.29 3ik3A1 LYS 291 HD3 -0.25 -0.04 -0.03 -0.04 1.68 1.31 3ik3A1 LYS 291 HE2 -0.30 -0.08 -0.08 -0.04 2.99 2.49 3ik3A1 LYS 291 HE3 -0.32 -0.01 -0.15 -0.04 2.99 2.47 3ik3A1 GLU 292 H -0.08 0.45 -0.64 -0.55 8.60 7.78 3ik3A1 GLU 292 HA 0.10 0.09 0.68 -0.75 4.29 4.40 3ik3A1 GLU 292 HB2 0.19 0.10 0.06 -0.04 2.09 2.39 3ik3A1 GLU 292 HB3 0.18 -0.09 0.13 -0.04 1.99 2.17 3ik3A1 GLU 292 HG2 -0.02 0.25 -0.00 -0.04 2.34 2.52 3ik3A1 GLU 292 HG3 0.06 -0.08 -0.02 -0.04 2.34 2.26 3ik3A1 ILE 293 H 0.03 0.57 -0.10 -0.55 8.25 8.20 3ik3A1 ILE 293 HA 0.30 0.08 0.87 -0.75 4.18 4.68 3ik3A1 ILE 293 HB 0.02 0.06 0.19 -0.04 1.89 2.12 3ik3A1 ILE 293 HG12 0.40 -0.04 -0.11 -0.04 1.49 1.70 3ik3A1 ILE 293 HG13 0.21 0.16 -0.19 -0.04 1.21 1.35 3ik3A1 ILE 293 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.80 3ik3A1 ILE 293 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.66 3ik3A1 LYS 294 H 0.16 0.21 0.04 -0.55 8.42 8.29 3ik3A1 LYS 294 HA -0.00 0.15 0.81 -0.75 4.32 4.52 3ik3A1 LYS 294 HB2 0.09 -0.03 0.10 -0.04 1.87 2.00 3ik3A1 LYS 294 HB3 0.05 -0.03 0.01 -0.04 1.79 1.77 3ik3A1 LYS 294 HG2 0.15 0.06 -0.13 -0.04 1.46 1.50 3ik3A1 LYS 294 HG3 0.14 -0.04 -0.86 -0.04 1.46 0.65 3ik3A1 LYS 294 HD2 0.14 -0.01 -0.10 -0.04 1.69 1.69 3ik3A1 LYS 294 HD3 0.12 -0.07 -0.05 -0.04 1.68 1.64 3ik3A1 LYS 294 HE2 0.28 0.26 -0.03 -0.04 2.99 3.45 3ik3A1 LYS 294 HE3 0.21 -0.08 -0.02 -0.04 2.99 3.05 3ik3A1 HIS 295 H -0.10 0.39 0.08 -0.55 8.41 8.23 3ik3A1 HIS 295 HA -0.28 0.16 0.66 -0.75 4.63 4.41 3ik3A1 HIS 295 HB2 -1.36 0.13 -0.27 -0.04 3.26 1.72 3ik3A1 HIS 295 HB3 -0.48 -0.06 -0.06 -0.04 3.20 2.55 3ik3A1 HIS 295 HD2 -0.25 0.06 0.07 -0.04 6.97 6.80 3ik3A1 HIS 295 HE1 -0.15 0.02 -0.21 -0.04 7.75 7.37 3ik3A1 PRO 296 HA -0.14 0.11 0.35 -0.51 4.44 4.26 3ik3A1 PRO 296 HB2 -0.16 0.04 0.01 -0.04 2.28 2.13 3ik3A1 PRO 296 HB3 -0.15 0.03 0.11 -0.04 2.02 1.97 3ik3A1 PRO 296 HG2 -0.57 0.02 0.07 -0.04 2.03 1.50 3ik3A1 PRO 296 HG3 -0.30 0.05 0.08 -0.04 2.03 1.82 3ik3A1 PRO 296 HD2 -1.57 0.10 0.22 -0.04 3.68 2.39 3ik3A1 PRO 296 HD3 -0.41 0.16 0.15 -0.04 3.65 3.52 3ik3A1 ASN 297 H 0.23 0.01 -0.39 -0.55 8.53 7.83 3ik3A1 ASN 297 HA -0.03 0.31 1.00 -0.75 4.76 5.29 3ik3A1 ASN 297 HB2 0.13 -0.10 0.10 -0.04 2.88 2.96 3ik3A1 ASN 297 HB3 -0.03 0.05 0.22 -0.04 2.79 2.99 3ik3A1 ASN 297 HD21 -0.10 -0.08 -0.01 -0.04 7.03 6.80 3ik3A1 ASN 297 HD22 -0.10 0.40 0.15 -0.04 7.74 8.15 3ik3A1 LEU 298 H 0.04 0.45 -0.17 -0.55 8.37 8.14 3ik3A1 LEU 298 HA -0.04 0.14 0.87 -0.75 4.35 4.57 3ik3A1 LEU 298 HB2 -0.08 -0.05 0.02 -0.04 1.64 1.49 3ik3A1 LEU 298 HB3 -0.04 0.12 0.03 -0.04 1.64 1.71 3ik3A1 LEU 298 HG -0.13 -0.14 -0.25 -0.04 1.64 1.08 3ik3A1 LEU 298 HD13 -0.11 0.03 -0.04 -0.04 0.93 0.77 3ik3A1 LEU 298 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 3ik3A1 VAL 299 H -0.06 0.48 0.13 -0.55 8.24 8.24 3ik3A1 VAL 299 HA -0.05 -0.00 0.39 -0.75 4.13 3.71 3ik3A1 VAL 299 HB -0.10 -0.02 -0.07 -0.04 2.12 1.89 3ik3A1 VAL 299 HG13 -0.12 0.04 -0.11 -0.04 0.97 0.74 3ik3A1 VAL 299 HG23 -0.13 0.01 0.02 -0.04 0.95 0.81 3ik3A1 GLN 300 H -0.02 0.07 0.16 -0.55 8.47 8.12 3ik3A1 GLN 300 HA -0.01 0.28 0.97 -0.75 4.36 4.85 3ik3A1 GLN 300 HB2 -0.00 0.10 -0.01 -0.04 2.15 2.20 3ik3A1 GLN 300 HB3 0.02 -0.12 0.12 -0.04 2.02 2.00 3ik3A1 GLN 300 HG2 0.09 0.09 -0.25 -0.04 2.40 2.30 3ik3A1 GLN 300 HG3 0.08 0.08 0.07 -0.04 2.39 2.57 3ik3A1 GLN 300 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.89 3ik3A1 GLN 300 HE22 0.11 0.11 -0.02 -0.04 7.69 7.84 3ik3A1 LEU 301 H -0.02 0.30 0.15 -0.55 8.37 8.25 3ik3A1 LEU 301 HA -0.05 0.03 0.43 -0.75 4.35 4.01 3ik3A1 LEU 301 HB2 -0.25 0.00 -0.01 -0.04 1.64 1.35 3ik3A1 LEU 301 HB3 -0.29 0.10 0.02 -0.04 1.64 1.43 3ik3A1 LEU 301 HG -0.15 -0.03 -0.25 -0.04 1.64 1.17 3ik3A1 LEU 301 HD13 -0.16 0.03 -0.02 -0.04 0.93 0.74 3ik3A1 LEU 301 HD23 -1.04 -0.01 -0.16 -0.04 0.89 -0.36 3ik3A1 LEU 302 H 0.04 0.68 0.50 -0.55 8.37 9.04 3ik3A1 LEU 302 HA 0.21 0.17 0.88 -0.75 4.35 4.85 3ik3A1 LEU 302 HB2 -0.02 0.05 -0.05 -0.04 1.64 1.58 3ik3A1 LEU 302 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 3ik3A1 LEU 302 HG 0.09 -0.03 -0.05 -0.04 1.64 1.60 3ik3A1 LEU 302 HD13 0.23 -0.02 -0.23 -0.04 0.93 0.86 3ik3A1 LEU 302 HD23 0.19 0.02 -0.07 -0.04 0.89 0.98 3ik3A1 GLY 303 H 0.05 0.18 0.27 -0.55 8.43 8.38 3ik3A1 GLY 303 HA2 0.30 0.20 0.48 -0.51 4.01 4.48 3ik3A1 GLY 303 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 3ik3A1 VAL 304 H 0.09 0.69 0.30 -0.55 8.24 8.77 3ik3A1 VAL 304 HA 0.05 0.17 0.84 -0.75 4.13 4.44 3ik3A1 VAL 304 HB 0.01 0.10 0.07 -0.04 2.12 2.26 3ik3A1 VAL 304 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.64 3ik3A1 VAL 304 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67 3ik3A1 CYS 305 H 0.11 0.51 0.20 -0.55 8.50 8.78 3ik3A1 CYS 305 HA -0.05 0.15 0.71 -0.75 4.58 4.64 3ik3A1 CYS 305 HB2 -0.17 -0.09 0.32 -0.04 2.97 2.99 3ik3A1 CYS 305 HB3 -0.19 0.04 0.18 -0.04 2.97 2.96 3ik3A1 THR 306 H -0.10 0.16 0.00 -0.55 8.28 7.79 3ik3A1 THR 306 HA -0.59 0.22 0.78 -0.75 4.39 4.05 3ik3A1 THR 306 HB -0.61 0.00 0.16 -0.04 4.32 3.83 3ik3A1 THR 306 HG23 -0.11 -0.01 -0.18 -0.04 1.22 0.87 3ik3A1 ARG 307 H -0.08 0.07 0.08 -0.55 8.46 7.98 3ik3A1 ARG 307 HA -0.07 0.17 0.75 -0.75 4.34 4.44 3ik3A1 ARG 307 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.90 3ik3A1 ARG 307 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 3ik3A1 ARG 307 HG2 -0.04 0.05 0.00 -0.04 1.67 1.64 3ik3A1 ARG 307 HG3 -0.05 -0.11 0.02 -0.04 1.67 1.49 3ik3A1 ARG 307 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 3ik3A1 ARG 307 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 3ik3A1 GLU 308 H 0.06 0.21 0.01 -0.55 8.60 8.33 3ik3A1 GLU 308 HA 0.21 0.10 0.17 -0.75 4.29 4.01 3ik3A1 GLU 308 HB2 0.03 -0.00 0.15 -0.04 2.09 2.23 3ik3A1 GLU 308 HB3 0.03 0.11 -0.01 -0.04 1.99 2.07 3ik3A1 GLU 308 HG2 0.00 0.04 -0.28 -0.04 2.34 2.06 3ik3A1 GLU 308 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 3ik3A1 PRO 309 HA -0.35 -0.02 0.40 -0.51 4.44 3.96 3ik3A1 PRO 309 HB2 -0.16 0.04 0.03 -0.04 2.28 2.14 3ik3A1 PRO 309 HB3 -0.38 -0.03 0.08 -0.04 2.02 1.65 3ik3A1 PRO 309 HG2 -0.14 0.02 0.10 -0.04 2.03 1.96 3ik3A1 PRO 309 HG3 -0.35 0.02 0.04 -0.04 2.03 1.70 3ik3A1 PRO 309 HD2 -0.02 0.14 0.19 -0.04 3.68 3.94 3ik3A1 PRO 309 HD3 0.08 0.16 0.13 -0.04 3.65 3.98 3ik3A1 PRO 310 HA -0.30 0.02 0.55 -0.51 4.44 4.21 3ik3A1 PRO 310 HB2 0.02 0.11 -0.08 -0.04 2.28 2.29 3ik3A1 PRO 310 HB3 -0.09 -0.12 0.11 -0.04 2.02 1.88 3ik3A1 PRO 310 HG2 -0.07 0.04 0.09 -0.04 2.03 2.05 3ik3A1 PRO 310 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 3ik3A1 PRO 310 HD2 -0.11 0.10 0.46 -0.04 3.68 4.09 3ik3A1 PRO 310 HD3 -0.08 0.03 0.03 -0.04 3.65 3.60 3ik3A1 PHE 311 H -0.45 0.29 0.28 -0.55 8.34 7.90 3ik3A1 PHE 311 HA -0.14 0.34 0.71 -0.75 4.62 4.77 3ik3A1 PHE 311 HB2 -1.11 -0.14 0.13 -0.04 3.15 1.99 3ik3A1 PHE 311 HB3 -0.34 0.10 0.08 -0.04 3.06 2.87 3ik3A1 PHE 311 HD2 -0.35 0.09 -0.22 -0.04 7.28 6.77 3ik3A1 PHE 311 HE2 -0.09 -0.10 -0.35 -0.04 7.38 6.79 3ik3A1 PHE 311 HZ -0.07 0.01 -0.14 -0.04 7.32 7.08 3ik3A1 TYR 312 H 0.23 0.45 0.49 -0.55 8.29 8.91 3ik3A1 TYR 312 HA 0.21 0.44 0.99 -0.75 4.56 5.44 3ik3A1 TYR 312 HB2 0.04 -0.17 0.08 -0.04 3.06 2.97 3ik3A1 TYR 312 HB3 0.05 0.01 -0.08 -0.04 2.98 2.92 3ik3A1 TYR 312 HD2 0.01 0.12 -0.34 -0.04 7.15 6.90 3ik3A1 TYR 312 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.73 3ik3A1 ILE 313 H 0.25 0.60 0.30 -0.55 8.25 8.84 3ik3A1 ILE 313 HA 0.05 0.16 0.54 -0.75 4.18 4.18 3ik3A1 ILE 313 HB -0.10 -0.05 0.14 -0.04 1.89 1.84 3ik3A1 ILE 313 HG12 -0.16 0.01 0.08 -0.04 1.49 1.38 3ik3A1 ILE 313 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.91 3ik3A1 ILE 313 HG23 -0.14 0.00 -0.19 -0.04 0.93 0.56 3ik3A1 ILE 313 HD13 -0.72 0.01 -0.09 -0.04 0.88 0.04 3ik3A1 ILE 314 H -0.01 0.67 0.28 -0.55 8.25 8.64 3ik3A1 ILE 314 HA -0.01 0.33 1.05 -0.75 4.18 4.79 3ik3A1 ILE 314 HB -0.08 -0.04 0.05 -0.04 1.89 1.79 3ik3A1 ILE 314 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.21 3ik3A1 ILE 314 HG13 0.05 -0.18 -0.45 -0.04 1.21 0.59 3ik3A1 ILE 314 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.62 3ik3A1 ILE 314 HD13 -0.01 0.00 -0.36 -0.04 0.88 0.47 3ik3A1 ILE 315 H 0.01 0.62 0.36 -0.55 8.25 8.69 3ik3A1 ILE 315 HA 0.02 0.21 1.01 -0.75 4.18 4.67 3ik3A1 ILE 315 HB -0.02 0.13 0.06 -0.04 1.89 2.01 3ik3A1 ILE 315 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.28 3ik3A1 ILE 315 HG13 0.01 0.14 -0.53 -0.04 1.21 0.79 3ik3A1 ILE 315 HG23 -0.07 0.01 -0.35 -0.04 0.93 0.48 3ik3A1 ILE 315 HD13 -0.08 -0.04 -0.10 -0.04 0.88 0.63 3ik3A1 GLU 316 H 0.05 0.25 0.18 -0.55 8.60 8.53 3ik3A1 GLU 316 HA 0.13 0.09 0.48 -0.75 4.29 4.24 3ik3A1 GLU 316 HB2 0.09 0.04 0.10 -0.04 2.09 2.28 3ik3A1 GLU 316 HB3 0.05 -0.03 0.11 -0.04 1.99 2.07 3ik3A1 GLU 316 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 3ik3A1 GLU 316 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 3ik3A1 PHE 317 H 0.24 0.39 0.26 -0.55 8.34 8.68 3ik3A1 PHE 317 HA -0.01 0.00 0.27 -0.75 4.62 4.13 3ik3A1 PHE 317 HB2 0.01 -0.03 -0.44 -0.04 3.15 2.65 3ik3A1 PHE 317 HB3 0.01 0.02 -0.03 -0.04 3.06 3.03 3ik3A1 PHE 317 HD2 -0.02 -0.03 -0.26 -0.04 7.28 6.93 3ik3A1 PHE 317 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 3ik3A1 PHE 317 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 3ik3A1 MET 318 H -0.60 0.16 0.10 -0.55 8.47 7.58 3ik3A1 MET 318 HA -0.18 0.10 0.80 -0.75 4.52 4.48 3ik3A1 MET 318 HB2 -0.25 -0.05 0.07 -0.04 2.15 1.88 3ik3A1 MET 318 HB3 -0.15 0.10 -0.25 -0.04 2.03 1.69 3ik3A1 MET 318 HG2 -0.11 0.15 -0.23 -0.04 2.63 2.40 3ik3A1 MET 318 HG3 -0.09 -0.02 -0.17 -0.04 2.56 2.24 3ik3A1 MET 318 HE3 -0.06 -0.03 -0.50 -0.04 2.10 1.46 3ik3A1 THR 319 H -0.14 0.10 0.17 -0.55 8.28 7.85 3ik3A1 THR 319 HA -0.27 0.08 0.11 -0.75 4.39 3.56 3ik3A1 THR 319 HB -0.25 0.03 0.02 -0.04 4.32 4.08 3ik3A1 THR 319 HG23 0.15 0.02 -0.01 -0.04 1.22 1.34 3ik3A1 TYR 320 H -0.01 0.51 -0.00 -0.55 8.29 8.24 3ik3A1 TYR 320 HA 0.05 0.21 0.88 -0.75 4.56 4.94 3ik3A1 TYR 320 HB2 -0.17 0.04 -0.25 -0.04 3.06 2.64 3ik3A1 TYR 320 HB3 0.05 -0.01 0.05 -0.04 2.98 3.03 3ik3A1 TYR 320 HD2 0.09 -0.03 -0.24 -0.04 7.15 6.93 3ik3A1 TYR 320 HE2 0.06 -0.05 -0.12 -0.04 6.85 6.69 3ik3A1 GLY 321 H -0.12 0.23 -0.28 -0.55 8.43 7.71 3ik3A1 GLY 321 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 3ik3A1 GLY 321 HA3 0.09 0.05 0.27 -0.51 4.01 3.91 3ik3A1 ASN 322 H 0.17 0.06 0.18 -0.55 8.53 8.40 3ik3A1 ASN 322 HA 0.10 0.31 0.78 -0.75 4.76 5.19 3ik3A1 ASN 322 HB2 0.15 0.19 0.20 -0.04 2.88 3.37 3ik3A1 ASN 322 HB3 0.27 -0.01 0.11 -0.04 2.79 3.12 3ik3A1 ASN 322 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 3ik3A1 ASN 322 HD22 0.16 0.02 0.08 -0.04 7.74 7.95 3ik3A1 LEU 323 H 0.08 0.70 0.26 -0.55 8.37 8.86 3ik3A1 LEU 323 HA 0.10 0.08 0.13 -0.75 4.35 3.90 3ik3A1 LEU 323 HB2 0.01 0.01 -0.12 -0.04 1.64 1.50 3ik3A1 LEU 323 HB3 0.05 0.12 0.16 -0.04 1.64 1.93 3ik3A1 LEU 323 HG 0.07 -0.02 -0.29 -0.04 1.64 1.35 3ik3A1 LEU 323 HD13 0.08 0.00 -0.05 -0.04 0.93 0.91 3ik3A1 LEU 323 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3ik3A1 LEU 324 H 0.09 0.21 -0.31 -0.55 8.37 7.81 3ik3A1 LEU 324 HA 0.11 0.10 0.33 -0.75 4.35 4.13 3ik3A1 LEU 324 HB2 0.07 -0.17 -0.19 -0.04 1.64 1.31 3ik3A1 LEU 324 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.62 3ik3A1 LEU 324 HG 0.09 0.09 -0.19 -0.04 1.64 1.59 3ik3A1 LEU 324 HD13 0.16 0.03 -0.02 -0.04 0.93 1.07 3ik3A1 LEU 324 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 3ik3A1 ASP 325 H 0.10 0.07 -0.20 -0.55 8.40 7.82 3ik3A1 ASP 325 HA 0.08 0.10 0.36 -0.75 4.63 4.41 3ik3A1 ASP 325 HB2 0.12 0.06 0.05 -0.04 2.71 2.89 3ik3A1 ASP 325 HB3 0.09 0.04 -0.03 -0.04 2.70 2.76 3ik3A1 TYR 326 H 0.24 0.35 -0.33 -0.55 8.29 8.00 3ik3A1 TYR 326 HA 0.09 0.04 0.32 -0.75 4.56 4.25 3ik3A1 TYR 326 HB2 0.10 0.18 -0.05 -0.04 3.06 3.24 3ik3A1 TYR 326 HB3 0.07 0.02 0.03 -0.04 2.98 3.06 3ik3A1 TYR 326 HD2 0.10 0.07 -0.12 -0.04 7.15 7.16 3ik3A1 TYR 326 HE2 -0.08 -0.03 -0.08 -0.04 6.85 6.62 3ik3A1 LEU 327 H 0.20 0.56 -0.17 -0.55 8.37 8.42 3ik3A1 LEU 327 HA 0.10 -0.04 0.42 -0.75 4.35 4.09 3ik3A1 LEU 327 HB2 0.11 0.13 -0.01 -0.04 1.64 1.82 3ik3A1 LEU 327 HB3 0.11 -0.06 -0.15 -0.04 1.64 1.50 3ik3A1 LEU 327 HG 0.18 -0.00 0.01 -0.04 1.64 1.79 3ik3A1 LEU 327 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 3ik3A1 LEU 327 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 3ik3A1 ARG 328 H 0.09 0.32 -0.28 -0.55 8.46 8.04 3ik3A1 ARG 328 HA 0.05 0.20 0.57 -0.75 4.34 4.41 3ik3A1 ARG 328 HB2 0.06 -0.02 0.10 -0.04 1.90 1.99 3ik3A1 ARG 328 HB3 0.04 -0.09 0.09 -0.04 1.80 1.81 3ik3A1 ARG 328 HG2 0.07 0.08 0.05 -0.04 1.67 1.83 3ik3A1 ARG 328 HG3 0.09 0.15 0.06 -0.04 1.67 1.93 3ik3A1 ARG 328 HD2 0.07 -0.16 -0.19 -0.04 3.22 2.91 3ik3A1 ARG 328 HD3 0.06 -0.07 -0.02 -0.04 3.22 3.15 3ik3A1 GLU 329 H -0.02 0.34 -0.45 -0.55 8.60 7.93 3ik3A1 GLU 329 HA -0.02 0.17 0.96 -0.75 4.29 4.65 3ik3A1 GLU 329 HB2 0.01 0.06 0.04 -0.04 2.09 2.15 3ik3A1 GLU 329 HB3 0.01 -0.11 0.13 -0.04 1.99 1.97 3ik3A1 GLU 329 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.20 3ik3A1 GLU 329 HG3 0.03 -0.00 -0.31 -0.04 2.34 2.02 3ik3A1 CYS 330 H -0.09 0.26 -0.15 -0.55 8.50 7.98 3ik3A1 CYS 330 HA -0.20 0.03 0.24 -0.75 4.58 3.90 3ik3A1 CYS 330 HB2 -0.23 -0.17 0.05 -0.04 2.97 2.58 3ik3A1 CYS 330 HB3 -0.45 0.24 0.08 -0.04 2.97 2.80 3ik3A1 ASN 331 H -0.09 0.11 0.16 -0.55 8.53 8.17 3ik3A1 ASN 331 HA -0.07 0.20 0.87 -0.75 4.76 5.00 3ik3A1 ASN 331 HB2 -0.03 0.13 0.13 -0.04 2.88 3.07 3ik3A1 ASN 331 HB3 -0.02 -0.04 0.24 -0.04 2.79 2.93 3ik3A1 ASN 331 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 3ik3A1 ASN 331 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 3ik3A1 ARG 332 H -0.12 0.28 0.08 -0.55 8.46 8.14 3ik3A1 ARG 332 HA -0.05 0.20 0.17 -0.75 4.34 3.90 3ik3A1 ARG 332 HB2 -0.16 -0.04 0.03 -0.04 1.90 1.68 3ik3A1 ARG 332 HB3 -0.18 0.04 0.05 -0.04 1.80 1.67 3ik3A1 ARG 332 HG2 -0.72 0.07 -0.04 -0.04 1.67 0.94 3ik3A1 ARG 332 HG3 -0.34 0.03 0.02 -0.04 1.67 1.34 3ik3A1 ARG 332 HD2 -0.37 -0.06 0.00 -0.04 3.22 2.75 3ik3A1 ARG 332 HD3 -1.00 0.01 -0.00 -0.04 3.22 2.19 3ik3A1 GLN 333 H -0.03 0.01 -0.41 -0.55 8.47 7.49 3ik3A1 GLN 333 HA -0.00 0.10 0.49 -0.75 4.36 4.19 3ik3A1 GLN 333 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 3ik3A1 GLN 333 HB3 0.00 0.01 -0.07 -0.04 2.02 1.92 3ik3A1 GLN 333 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 3ik3A1 GLN 333 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 3ik3A1 GLN 333 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3ik3A1 GLN 333 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3ik3A1 GLU 334 H 0.01 0.16 -0.18 -0.55 8.60 8.05 3ik3A1 GLU 334 HA 0.07 0.09 0.60 -0.75 4.29 4.29 3ik3A1 GLU 334 HB2 0.06 0.09 0.19 -0.04 2.09 2.39 3ik3A1 GLU 334 HB3 0.16 -0.03 0.01 -0.04 1.99 2.08 3ik3A1 GLU 334 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 3ik3A1 GLU 334 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 3ik3A1 VAL 335 H 0.04 0.62 0.05 -0.55 8.24 8.40 3ik3A1 VAL 335 HA -0.08 0.04 0.62 -0.75 4.13 3.94 3ik3A1 VAL 335 HB 0.14 0.01 0.03 -0.04 2.12 2.25 3ik3A1 VAL 335 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 3ik3A1 VAL 335 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.88 3ik3A1 SER 336 H 0.01 0.25 -0.10 -0.55 8.46 8.07 3ik3A1 SER 336 HA 0.09 0.32 0.50 -0.75 4.49 4.64 3ik3A1 SER 336 HB2 0.03 -0.20 0.20 -0.04 3.95 3.94 3ik3A1 SER 336 HB3 0.03 0.30 -0.02 -0.04 3.93 4.20 3ik3A1 ALA 337 H 0.04 0.21 0.18 -0.55 8.40 8.28 3ik3A1 ALA 337 HA 0.02 0.15 0.31 -0.75 4.34 4.07 3ik3A1 ALA 337 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 3ik3A1 VAL 338 H 0.05 0.12 -0.12 -0.55 8.24 7.75 3ik3A1 VAL 338 HA 0.14 0.10 0.54 -0.75 4.13 4.16 3ik3A1 VAL 338 HB 0.06 0.03 0.01 -0.04 2.12 2.18 3ik3A1 VAL 338 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3ik3A1 VAL 338 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 3ik3A1 VAL 339 H 0.02 0.14 -0.36 -0.55 8.24 7.49 3ik3A1 VAL 339 HA 0.05 0.08 0.51 -0.75 4.13 4.02 3ik3A1 VAL 339 HB -0.10 0.13 0.05 -0.04 2.12 2.16 3ik3A1 VAL 339 HG13 -0.43 0.00 -0.08 -0.04 0.97 0.43 3ik3A1 VAL 339 HG23 -0.15 0.05 0.09 -0.04 0.95 0.90 3ik3A1 LEU 340 H -0.01 0.48 -0.11 -0.55 8.37 8.17 3ik3A1 LEU 340 HA -0.09 0.05 0.43 -0.75 4.35 3.98 3ik3A1 LEU 340 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 3ik3A1 LEU 340 HB3 -0.12 -0.03 -0.05 -0.04 1.64 1.40 3ik3A1 LEU 340 HG -0.09 0.17 -0.12 -0.04 1.64 1.56 3ik3A1 LEU 340 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.57 3ik3A1 LEU 340 HD23 -0.42 0.00 -0.06 -0.04 0.89 0.37 3ik3A1 LEU 341 H 0.09 0.46 -0.24 -0.55 8.37 8.12 3ik3A1 LEU 341 HA 0.17 0.03 0.56 -0.75 4.35 4.35 3ik3A1 LEU 341 HB2 0.26 0.10 0.16 -0.04 1.64 2.12 3ik3A1 LEU 341 HB3 0.32 -0.05 -0.02 -0.04 1.64 1.84 3ik3A1 LEU 341 HG 0.12 0.12 0.06 -0.04 1.64 1.91 3ik3A1 LEU 341 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.87 3ik3A1 LEU 341 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 3ik3A1 TYR 342 H 0.11 0.56 -0.13 -0.55 8.29 8.28 3ik3A1 TYR 342 HA -0.76 -0.02 0.49 -0.75 4.56 3.51 3ik3A1 TYR 342 HB2 -0.25 0.05 0.15 -0.04 3.06 2.96 3ik3A1 TYR 342 HB3 -0.15 0.12 0.18 -0.04 2.98 3.09 3ik3A1 TYR 342 HD2 -0.51 -0.03 0.02 -0.04 7.15 6.59 3ik3A1 TYR 342 HE2 -0.03 0.08 -0.10 -0.04 6.85 6.75 3ik3A1 MET 343 H -0.05 0.64 -0.14 -0.55 8.47 8.37 3ik3A1 MET 343 HA -0.26 0.06 0.43 -0.75 4.52 3.99 3ik3A1 MET 343 HB2 -0.10 0.13 0.17 -0.04 2.15 2.30 3ik3A1 MET 343 HB3 -0.11 -0.09 -0.04 -0.04 2.03 1.76 3ik3A1 MET 343 HG2 -0.07 -0.02 -0.02 -0.04 2.63 2.47 3ik3A1 MET 343 HG3 -0.04 0.14 0.05 -0.04 2.56 2.67 3ik3A1 MET 343 HE3 0.17 -0.01 -0.11 -0.04 2.10 2.11 3ik3A1 ALA 344 H -0.15 0.51 -0.18 -0.55 8.40 8.04 3ik3A1 ALA 344 HA -0.21 -0.01 0.36 -0.75 4.34 3.72 3ik3A1 ALA 344 HB3 -0.68 0.03 0.07 -0.04 1.41 0.79 3ik3A1 THR 345 H -0.11 0.56 -0.25 -0.55 8.28 7.94 3ik3A1 THR 345 HA 0.15 -0.02 0.43 -0.75 4.39 4.19 3ik3A1 THR 345 HB -0.13 0.12 0.13 -0.04 4.32 4.40 3ik3A1 THR 345 HG23 0.15 -0.02 -0.08 -0.04 1.22 1.23 3ik3A1 GLN 346 H -0.23 0.64 -0.08 -0.55 8.47 8.26 3ik3A1 GLN 346 HA -0.07 -0.01 0.40 -0.75 4.36 3.93 3ik3A1 GLN 346 HB2 -0.27 0.12 0.19 -0.04 2.15 2.14 3ik3A1 GLN 346 HB3 -0.19 0.04 0.13 -0.04 2.02 1.95 3ik3A1 GLN 346 HG2 -0.38 -0.09 0.07 -0.04 2.40 1.97 3ik3A1 GLN 346 HG3 -0.77 0.30 0.17 -0.04 2.39 2.05 3ik3A1 GLN 346 HE21 -0.70 0.60 0.16 -0.04 6.97 6.99 3ik3A1 GLN 346 HE22 -1.21 0.02 -0.29 -0.04 7.69 6.17 3ik3A1 ILE 347 H -0.07 0.51 -0.22 -0.55 8.25 7.92 3ik3A1 ILE 347 HA -0.06 0.06 0.41 -0.75 4.18 3.83 3ik3A1 ILE 347 HB 0.11 0.10 0.08 -0.04 1.89 2.14 3ik3A1 ILE 347 HG12 -0.03 -0.07 -0.07 -0.04 1.49 1.28 3ik3A1 ILE 347 HG13 -0.07 0.12 -0.02 -0.04 1.21 1.20 3ik3A1 ILE 347 HG23 0.14 -0.03 -0.14 -0.04 0.93 0.86 3ik3A1 ILE 347 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 3ik3A1 SER 348 H 0.03 0.62 -0.14 -0.55 8.46 8.43 3ik3A1 SER 348 HA -0.40 -0.01 0.49 -0.75 4.49 3.81 3ik3A1 SER 348 HB2 -0.07 -0.11 0.04 -0.04 3.95 3.77 3ik3A1 SER 348 HB3 -0.30 0.04 0.04 -0.04 3.93 3.68 3ik3A1 SER 349 H -0.06 0.47 -0.39 -0.55 8.46 7.93 3ik3A1 SER 349 HA -0.46 0.03 0.68 -0.75 4.49 3.98 3ik3A1 SER 349 HB2 -0.24 0.09 0.11 -0.04 3.95 3.87 3ik3A1 SER 349 HB3 -0.02 0.16 0.14 -0.04 3.93 4.17 3ik3A1 ALA 350 H -0.16 0.52 -0.05 -0.55 8.40 8.16 3ik3A1 ALA 350 HA -0.75 0.02 0.50 -0.75 4.34 3.35 3ik3A1 ALA 350 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 3ik3A1 MET 351 H -0.37 0.50 -0.19 -0.55 8.47 7.86 3ik3A1 MET 351 HA -0.41 0.03 0.52 -0.75 4.52 3.90 3ik3A1 MET 351 HB2 -1.25 0.09 0.12 -0.04 2.15 1.07 3ik3A1 MET 351 HB3 -2.78 -0.08 0.03 -0.04 2.03 -0.84 3ik3A1 MET 351 HG2 -0.39 0.29 0.05 -0.04 2.63 2.54 3ik3A1 MET 351 HG3 -0.67 -0.03 -0.02 -0.04 2.56 1.80 3ik3A1 MET 351 HE3 -0.13 -0.04 0.02 -0.04 2.10 1.91 3ik3A1 GLU 352 H -0.28 0.53 -0.26 -0.55 8.60 8.05 3ik3A1 GLU 352 HA 0.03 -0.11 0.49 -0.75 4.29 3.95 3ik3A1 GLU 352 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 3ik3A1 GLU 352 HB3 -0.15 0.16 0.13 -0.04 1.99 2.09 3ik3A1 GLU 352 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 3ik3A1 GLU 352 HG3 0.03 -0.15 0.02 -0.04 2.34 2.19 3ik3A1 TYR 353 H -0.16 0.39 -0.38 -0.55 8.29 7.59 3ik3A1 TYR 353 HA -0.15 0.05 0.44 -0.75 4.56 4.15 3ik3A1 TYR 353 HB2 -0.41 0.02 0.12 -0.04 3.06 2.75 3ik3A1 TYR 353 HB3 -0.52 0.15 0.19 -0.04 2.98 2.76 3ik3A1 TYR 353 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.96 3ik3A1 TYR 353 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 3ik3A1 LEU 354 H -0.05 0.54 -0.03 -0.55 8.37 8.28 3ik3A1 LEU 354 HA -0.23 0.07 0.41 -0.75 4.35 3.85 3ik3A1 LEU 354 HB2 -0.07 0.01 0.11 -0.04 1.64 1.65 3ik3A1 LEU 354 HB3 0.07 -0.06 -0.13 -0.04 1.64 1.49 3ik3A1 LEU 354 HG 0.04 0.21 0.03 -0.04 1.64 1.89 3ik3A1 LEU 354 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.81 3ik3A1 LEU 354 HD23 0.25 0.00 -0.09 -0.04 0.89 1.01 3ik3A1 GLU 355 H -0.08 0.62 -0.24 -0.55 8.60 8.36 3ik3A1 GLU 355 HA 0.05 0.02 0.46 -0.75 4.29 4.06 3ik3A1 GLU 355 HB2 0.22 0.05 0.22 -0.04 2.09 2.54 3ik3A1 GLU 355 HB3 0.04 0.15 0.21 -0.04 1.99 2.36 3ik3A1 GLU 355 HG2 0.04 0.07 -0.09 -0.04 2.34 2.33 3ik3A1 GLU 355 HG3 0.10 -0.02 0.12 -0.04 2.34 2.50 3ik3A1 LYS 356 H -0.14 0.50 -0.24 -0.55 8.42 7.98 3ik3A1 LYS 356 HA -0.08 -0.01 0.46 -0.75 4.32 3.92 3ik3A1 LYS 356 HB2 -0.08 -0.04 0.16 -0.04 1.87 1.87 3ik3A1 LYS 356 HB3 -0.23 0.13 0.20 -0.04 1.79 1.86 3ik3A1 LYS 356 HG2 -0.15 0.04 -0.12 -0.04 1.46 1.19 3ik3A1 LYS 356 HG3 -0.07 -0.06 0.09 -0.04 1.46 1.37 3ik3A1 LYS 356 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 3ik3A1 LYS 356 HD3 -0.08 0.03 0.01 -0.04 1.68 1.60 3ik3A1 LYS 356 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 3ik3A1 LYS 356 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 3ik3A1 LYS 357 H -0.42 0.47 -0.13 -0.55 8.42 7.78 3ik3A1 LYS 357 HA -0.34 0.12 0.67 -0.75 4.32 4.02 3ik3A1 LYS 357 HB2 -1.02 -0.01 0.10 -0.04 1.87 0.90 3ik3A1 LYS 357 HB3 -0.95 -0.01 0.15 -0.04 1.79 0.94 3ik3A1 LYS 357 HG2 -0.47 -0.02 -0.07 -0.04 1.46 0.86 3ik3A1 LYS 357 HG3 -0.98 0.11 0.04 -0.04 1.46 0.59 3ik3A1 LYS 357 HD2 -0.61 -0.04 0.03 -0.04 1.69 1.03 3ik3A1 LYS 357 HD3 -0.84 0.00 0.03 -0.04 1.68 0.83 3ik3A1 LYS 357 HE2 -0.32 -0.02 0.06 -0.04 2.99 2.66 3ik3A1 LYS 357 HE3 -0.15 -0.05 0.04 -0.04 2.99 2.80 3ik3A1 ASN 358 H -0.17 0.24 -0.67 -0.55 8.53 7.39 3ik3A1 ASN 358 HA -0.00 0.03 0.31 -0.75 4.76 4.34 3ik3A1 ASN 358 HB2 -0.01 0.15 -0.09 -0.04 2.88 2.89 3ik3A1 ASN 358 HB3 0.04 -0.10 0.20 -0.04 2.79 2.89 3ik3A1 ASN 358 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 3ik3A1 ASN 358 HD22 -0.07 0.03 -0.21 -0.04 7.74 7.45 3ik3A1 PHE 359 H -0.04 0.45 -0.14 -0.55 8.34 8.06 3ik3A1 PHE 359 HA -0.03 0.17 0.78 -0.75 4.62 4.78 3ik3A1 PHE 359 HB2 -0.05 -0.08 -0.01 -0.04 3.15 2.96 3ik3A1 PHE 359 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 3ik3A1 PHE 359 HD2 -0.04 0.02 -0.29 -0.04 7.28 6.92 3ik3A1 PHE 359 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.24 3ik3A1 PHE 359 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 3ik3A1 ILE 360 H 0.08 0.32 0.06 -0.55 8.25 8.16 3ik3A1 ILE 360 HA 0.15 0.08 0.63 -0.75 4.18 4.29 3ik3A1 ILE 360 HB 0.06 0.09 -0.08 -0.04 1.89 1.91 3ik3A1 ILE 360 HG12 0.12 -0.15 -0.25 -0.04 1.49 1.18 3ik3A1 ILE 360 HG13 0.10 0.06 -0.44 -0.04 1.21 0.89 3ik3A1 ILE 360 HG23 0.18 -0.04 -0.31 -0.04 0.93 0.73 3ik3A1 ILE 360 HD13 0.10 0.02 -0.18 -0.04 0.88 0.78 3ik3A1 HIS 361 H 0.21 0.08 0.01 -0.55 8.41 8.16 3ik3A1 HIS 361 HA 0.00 0.18 0.42 -0.75 4.63 4.48 3ik3A1 HIS 361 HB2 0.02 0.06 0.06 -0.04 3.26 3.36 3ik3A1 HIS 361 HB3 0.08 -0.18 0.14 -0.04 3.20 3.20 3ik3A1 HIS 361 HD2 -0.03 0.01 -0.08 -0.04 6.97 6.82 3ik3A1 HIS 361 HE1 -0.01 0.07 -0.08 -0.04 7.75 7.68 3ik3A1 ARG 362 H 0.28 0.02 -0.01 -0.55 8.46 8.19 3ik3A1 ARG 362 HA 0.23 -0.03 0.23 -0.75 4.34 4.02 3ik3A1 ARG 362 HB2 -0.06 0.53 0.19 -0.04 1.90 2.52 3ik3A1 ARG 362 HB3 -0.15 -0.00 0.06 -0.04 1.80 1.66 3ik3A1 ARG 362 HG2 -0.06 -0.07 -0.08 -0.04 1.67 1.43 3ik3A1 ARG 362 HG3 0.03 -0.09 -0.44 -0.04 1.67 1.14 3ik3A1 ARG 362 HD2 -0.15 -0.01 -0.11 -0.04 3.22 2.92 3ik3A1 ARG 362 HD3 -0.18 0.09 -0.10 -0.04 3.22 2.99 3ik3A1 ASP 363 H 0.72 0.08 -0.48 -0.55 8.40 8.17 3ik3A1 ASP 363 HA 0.14 0.22 0.58 -0.75 4.63 4.81 3ik3A1 ASP 363 HB2 0.10 0.08 -0.27 -0.04 2.71 2.58 3ik3A1 ASP 363 HB3 0.21 -0.05 0.06 -0.04 2.70 2.88 3ik3A1 LEU 364 H 0.07 0.08 -0.03 -0.55 8.37 7.94 3ik3A1 LEU 364 HA -0.46 0.11 0.52 -0.75 4.35 3.77 3ik3A1 LEU 364 HB2 -0.18 -0.10 0.08 -0.04 1.64 1.39 3ik3A1 LEU 364 HB3 0.12 0.03 0.08 -0.04 1.64 1.83 3ik3A1 LEU 364 HG 0.10 0.03 -0.28 -0.04 1.64 1.44 3ik3A1 LEU 364 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.70 3ik3A1 LEU 364 HD23 0.21 0.01 -0.04 -0.04 0.89 1.03 3ik3A1 ALA 365 H -0.11 0.33 0.21 -0.55 8.40 8.28 3ik3A1 ALA 365 HA 0.03 0.15 0.48 -0.75 4.34 4.24 3ik3A1 ALA 365 HB3 -0.65 0.05 -0.12 -0.04 1.41 0.65 3ik3A1 ALA 366 H 0.11 0.27 0.12 -0.55 8.40 8.35 3ik3A1 ALA 366 HA 0.04 0.12 0.40 -0.75 4.34 4.15 3ik3A1 ALA 366 HB3 0.11 0.05 -0.00 -0.04 1.41 1.53 3ik3A1 ARG 367 H -0.07 0.15 -0.13 -0.55 8.46 7.86 3ik3A1 ARG 367 HA 0.03 -0.03 0.48 -0.75 4.34 4.07 3ik3A1 ARG 367 HB2 -0.03 0.07 0.06 -0.04 1.90 1.95 3ik3A1 ARG 367 HB3 -0.07 0.04 0.07 -0.04 1.80 1.80 3ik3A1 ARG 367 HG2 -0.27 -0.13 -0.08 -0.04 1.67 1.15 3ik3A1 ARG 367 HG3 -0.04 0.04 -0.27 -0.04 1.67 1.36 3ik3A1 ARG 367 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.14 3ik3A1 ARG 367 HD3 -0.26 0.05 -0.03 -0.04 3.22 2.94 3ik3A1 ASN 368 H 0.01 0.27 -0.61 -0.55 8.53 7.66 3ik3A1 ASN 368 HA 0.32 0.18 0.88 -0.75 4.76 5.39 3ik3A1 ASN 368 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 3ik3A1 ASN 368 HB3 0.11 0.16 0.22 -0.04 2.79 3.24 3ik3A1 ASN 368 HD21 0.15 -0.18 0.02 -0.04 7.03 6.98 3ik3A1 ASN 368 HD22 0.06 0.44 0.10 -0.04 7.74 8.31 3ik3A1 CYS 369 H 0.07 0.38 -0.11 -0.55 8.50 8.29 3ik3A1 CYS 369 HA 0.03 0.25 1.03 -0.75 4.58 5.13 3ik3A1 CYS 369 HB2 0.02 -0.08 0.09 -0.04 2.97 2.96 3ik3A1 CYS 369 HB3 -0.02 0.07 -0.01 -0.04 2.97 2.97 3ik3A1 LEU 370 H -0.00 0.71 0.27 -0.55 8.37 8.80 3ik3A1 LEU 370 HA 0.03 0.22 0.92 -0.75 4.35 4.76 3ik3A1 LEU 370 HB2 -0.04 -0.00 -0.02 -0.04 1.64 1.54 3ik3A1 LEU 370 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.47 3ik3A1 LEU 370 HG 0.11 -0.03 -0.34 -0.04 1.64 1.34 3ik3A1 LEU 370 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3ik3A1 LEU 370 HD23 0.12 0.01 -0.22 -0.04 0.89 0.76 3ik3A1 VAL 371 H -0.05 0.83 0.12 -0.55 8.24 8.59 3ik3A1 VAL 371 HA -0.12 0.39 1.03 -0.75 4.13 4.68 3ik3A1 VAL 371 HB -0.26 0.02 -0.19 -0.04 2.12 1.65 3ik3A1 VAL 371 HG13 -0.67 0.04 -0.14 -0.04 0.97 0.17 3ik3A1 VAL 371 HG23 -0.24 -0.01 -0.33 -0.04 0.95 0.33 3ik3A1 GLY 372 H -0.06 0.70 0.11 -0.55 8.43 8.64 3ik3A1 GLY 372 HA2 0.11 -0.08 0.88 -0.51 4.01 4.41 3ik3A1 GLY 372 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 3ik3A1 GLU 373 H 0.10 0.14 0.14 -0.55 8.60 8.43 3ik3A1 GLU 373 HA 0.16 0.04 0.39 -0.75 4.29 4.13 3ik3A1 GLU 373 HB2 0.06 0.04 0.09 -0.04 2.09 2.23 3ik3A1 GLU 373 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 3ik3A1 GLU 373 HG2 0.10 -0.06 0.13 -0.04 2.34 2.47 3ik3A1 GLU 373 HG3 0.08 0.06 0.06 -0.04 2.34 2.50 3ik3A1 ASN 374 H -0.14 0.14 0.18 -0.55 8.53 8.17 3ik3A1 ASN 374 HA -0.26 0.04 0.33 -0.75 4.76 4.11 3ik3A1 ASN 374 HB2 0.02 0.14 -0.29 -0.04 2.88 2.71 3ik3A1 ASN 374 HB3 0.01 0.04 0.16 -0.04 2.79 2.96 3ik3A1 ASN 374 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3ik3A1 ASN 374 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 3ik3A1 HIS 375 H -0.32 0.13 -0.20 -0.55 8.41 7.47 3ik3A1 HIS 375 HA -0.12 0.04 0.17 -0.75 4.63 3.97 3ik3A1 HIS 375 HB2 0.29 0.17 -0.04 -0.04 3.26 3.64 3ik3A1 HIS 375 HB3 0.13 -0.02 0.09 -0.04 3.20 3.36 3ik3A1 HIS 375 HD2 0.06 0.06 -0.20 -0.04 6.97 6.84 3ik3A1 HIS 375 HE1 0.09 -0.03 -0.16 -0.04 7.75 7.61 3ik3A1 LEU 376 H 0.04 0.38 -0.65 -0.55 8.37 7.59 3ik3A1 LEU 376 HA -0.03 0.07 0.53 -0.75 4.35 4.16 3ik3A1 LEU 376 HB2 0.04 0.09 0.02 -0.04 1.64 1.75 3ik3A1 LEU 376 HB3 0.00 -0.21 -0.05 -0.04 1.64 1.34 3ik3A1 LEU 376 HG -0.04 -0.03 -0.44 -0.04 1.64 1.09 3ik3A1 LEU 376 HD13 -0.04 0.03 0.00 -0.04 0.93 0.88 3ik3A1 LEU 376 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 3ik3A1 VAL 377 H -0.18 0.20 0.18 -0.55 8.24 7.89 3ik3A1 VAL 377 HA -0.10 0.35 1.03 -0.75 4.13 4.66 3ik3A1 VAL 377 HB -0.18 -0.04 0.09 -0.04 2.12 1.94 3ik3A1 VAL 377 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 3ik3A1 VAL 377 HG23 -0.15 0.06 -0.20 -0.04 0.95 0.62 3ik3A1 LYS 378 H -0.06 0.56 0.20 -0.55 8.42 8.57 3ik3A1 LYS 378 HA -0.05 0.28 0.78 -0.75 4.32 4.57 3ik3A1 LYS 378 HB2 -0.05 -0.09 -0.11 -0.04 1.87 1.58 3ik3A1 LYS 378 HB3 -0.05 0.01 -0.47 -0.04 1.79 1.24 3ik3A1 LYS 378 HG2 -0.04 0.14 -0.16 -0.04 1.46 1.35 3ik3A1 LYS 378 HG3 -0.05 -0.11 -0.47 -0.04 1.46 0.79 3ik3A1 LYS 378 HD2 -0.04 -0.09 -0.19 -0.04 1.69 1.32 3ik3A1 LYS 378 HD3 -0.04 0.03 -0.26 -0.04 1.68 1.38 3ik3A1 LYS 378 HE2 -0.04 0.38 0.00 -0.04 2.99 3.30 3ik3A1 LYS 378 HE3 -0.02 -0.12 -0.10 -0.04 2.99 2.70 3ik3A1 VAL 379 H -0.04 0.75 0.29 -0.55 8.24 8.69 3ik3A1 VAL 379 HA -0.01 0.07 0.83 -0.75 4.13 4.26 3ik3A1 VAL 379 HB -0.02 0.02 0.21 -0.04 2.12 2.29 3ik3A1 VAL 379 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 3ik3A1 VAL 379 HG23 -0.05 0.00 0.07 -0.04 0.95 0.92 3ik3A1 ALA 380 H 0.03 0.59 0.42 -0.55 8.40 8.90 3ik3A1 ALA 380 HA -0.14 0.10 0.73 -0.75 4.34 4.28 3ik3A1 ALA 380 HB3 -0.31 0.00 -0.11 -0.04 1.41 0.96 3ik3A1 ASP 381 H -0.39 0.24 0.02 -0.55 8.40 7.73 3ik3A1 ASP 381 HA -0.00 0.07 0.53 -0.75 4.63 4.48 3ik3A1 ASP 381 HB2 -0.35 0.10 -0.08 -0.04 2.71 2.34 3ik3A1 ASP 381 HB3 -0.26 0.04 0.07 -0.04 2.70 2.51 3ik3A1 PHE 382 H 0.15 0.16 0.07 -0.55 8.34 8.17 3ik3A1 PHE 382 HA -0.03 0.18 0.45 -0.75 4.62 4.47 3ik3A1 PHE 382 HB2 0.05 -0.04 0.03 -0.04 3.15 3.14 3ik3A1 PHE 382 HB3 0.05 0.15 0.02 -0.04 3.06 3.25 3ik3A1 PHE 382 HD2 0.06 0.06 -0.01 -0.04 7.28 7.35 3ik3A1 PHE 382 HE2 -0.07 0.02 -0.13 -0.04 7.38 7.16 3ik3A1 PHE 382 HZ -0.20 -0.02 -0.14 -0.04 7.32 6.92 3ik3A1 GLY 383 H 0.02 -0.03 -0.26 -0.55 8.43 7.61 3ik3A1 GLY 383 HA2 -0.06 0.00 0.23 -0.51 4.01 3.68 3ik3A1 GLY 383 HA3 -0.04 0.16 0.55 -0.51 4.01 4.18 3ik3A1 LEU 384 H -0.01 0.04 -0.03 -0.55 8.37 7.82 3ik3A1 LEU 384 HA -0.08 0.19 -0.09 -0.75 4.35 3.61 3ik3A1 LEU 384 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.61 3ik3A1 LEU 384 HB3 -0.03 0.08 0.02 -0.04 1.64 1.67 3ik3A1 LEU 384 HG 0.20 -0.25 -0.07 -0.04 1.64 1.48 3ik3A1 LEU 384 HD13 0.16 0.02 -0.11 -0.04 0.93 0.97 3ik3A1 LEU 384 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 3ik3A1 SER 385 H -0.37 0.06 -0.49 -0.55 8.46 7.11 3ik3A1 SER 385 HA -2.10 0.04 -0.19 -0.75 4.49 1.49 3ik3A1 SER 385 HB2 -0.20 0.05 0.03 -0.04 3.95 3.79 3ik3A1 SER 385 HB3 -0.33 0.02 -0.02 -0.04 3.93 3.55 3ik3A1 THR 392 HA -0.01 -0.03 0.27 -0.75 4.39 3.87 3ik3A1 THR 392 HB 0.09 -0.00 0.05 -0.04 4.32 4.42 3ik3A1 THR 392 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 3ik3A1 TYR 393 H 0.30 0.17 3.66 -0.55 8.29 11.86 3ik3A1 TYR 393 HA 0.11 0.26 0.31 -0.75 4.56 4.48 3ik3A1 TYR 393 HB2 0.04 0.12 0.21 -0.04 3.06 3.39 3ik3A1 TYR 393 HB3 0.08 -0.05 -0.38 -0.04 2.98 2.59 3ik3A1 TYR 393 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 3ik3A1 TYR 393 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.66 3ik3A1 THR 394 H 0.19 0.55 0.26 -0.55 8.28 8.74 3ik3A1 THR 394 HA 0.12 0.18 0.88 -0.75 4.39 4.82 3ik3A1 THR 394 HB 0.07 -0.02 0.13 -0.04 4.32 4.46 3ik3A1 THR 394 HG23 0.08 -0.00 -0.17 -0.04 1.22 1.08 3ik3A1 ALA 395 H 0.09 0.08 0.15 -0.55 8.40 8.17 3ik3A1 ALA 395 HA 0.13 0.24 0.46 -0.75 4.34 4.42 3ik3A1 ALA 395 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 3ik3A1 HIS 396 H 0.11 0.58 0.25 -0.55 8.41 8.81 3ik3A1 HIS 396 HA -0.12 -0.01 0.58 -0.75 4.63 4.32 3ik3A1 HIS 396 HB2 -0.12 0.17 -0.23 -0.04 3.26 3.05 3ik3A1 HIS 396 HB3 -0.30 -0.03 -0.08 -0.04 3.20 2.75 3ik3A1 HIS 396 HD2 -0.20 -0.01 0.04 -0.04 6.97 6.75 3ik3A1 HIS 396 HE1 -0.48 0.29 0.11 -0.04 7.75 7.62 3ik3A1 ALA 397 H -0.51 0.16 0.14 -0.55 8.40 7.65 3ik3A1 ALA 397 HA -0.24 0.04 0.35 -0.75 4.34 3.74 3ik3A1 ALA 397 HB3 -0.32 0.07 0.01 -0.04 1.41 1.13 3ik3A1 GLY 398 H -0.06 0.01 -0.24 -0.55 8.43 7.60 3ik3A1 GLY 398 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 3ik3A1 GLY 398 HA3 0.02 0.10 0.24 -0.51 4.01 3.86 3ik3A1 ALA 399 H 0.14 0.48 -0.52 -0.55 8.40 7.95 3ik3A1 ALA 399 HA 0.10 0.12 0.68 -0.75 4.34 4.49 3ik3A1 ALA 399 HB3 0.22 0.01 -0.02 -0.04 1.41 1.57 3ik3A1 LYS 400 H 0.14 0.16 0.09 -0.55 8.42 8.25 3ik3A1 LYS 400 HA 0.28 0.28 0.89 -0.75 4.32 5.02 3ik3A1 LYS 400 HB2 0.05 -0.09 0.08 -0.04 1.87 1.86 3ik3A1 LYS 400 HB3 0.18 0.06 -0.19 -0.04 1.79 1.79 3ik3A1 LYS 400 HG2 0.11 -0.06 -0.40 -0.04 1.46 1.06 3ik3A1 LYS 400 HG3 0.05 0.00 -0.11 -0.04 1.46 1.35 3ik3A1 LYS 400 HD2 0.14 0.12 -0.29 -0.04 1.69 1.62 3ik3A1 LYS 400 HD3 0.13 -0.15 -0.42 -0.04 1.68 1.20 3ik3A1 LYS 400 HE2 0.06 -0.09 -0.08 -0.04 2.99 2.84 3ik3A1 LYS 400 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 3ik3A1 PHE 401 H 0.45 0.62 0.20 -0.55 8.34 9.05 3ik3A1 PHE 401 HA 0.22 0.22 0.81 -0.75 4.62 5.11 3ik3A1 PHE 401 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 3ik3A1 PHE 401 HB3 0.02 -0.01 -0.24 -0.04 3.06 2.78 3ik3A1 PHE 401 HD2 0.12 -0.10 -0.41 -0.04 7.28 6.84 3ik3A1 PHE 401 HE2 0.25 0.03 -0.20 -0.04 7.38 7.41 3ik3A1 PHE 401 HZ 0.29 0.02 -0.08 -0.04 7.32 7.51 3ik3A1 PRO 402 HA -0.07 0.51 0.80 -0.51 4.44 5.17 3ik3A1 PRO 402 HB2 0.03 -0.05 0.05 -0.04 2.28 2.26 3ik3A1 PRO 402 HB3 -1.00 0.05 -0.09 -0.04 2.02 0.94 3ik3A1 PRO 402 HG2 0.14 -0.02 0.04 -0.04 2.03 2.14 3ik3A1 PRO 402 HG3 -0.08 0.02 -0.01 -0.04 2.03 1.92 3ik3A1 PRO 402 HD2 0.13 0.10 0.08 -0.04 3.68 3.94 3ik3A1 PRO 402 HD3 0.24 0.16 0.09 -0.04 3.65 4.10 3ik3A1 ILE 403 H 0.11 0.34 0.05 -0.55 8.25 8.20 3ik3A1 ILE 403 HA 0.03 0.03 0.09 -0.75 4.18 3.58 3ik3A1 ILE 403 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 3ik3A1 ILE 403 HG12 0.04 0.08 0.09 -0.04 1.49 1.65 3ik3A1 ILE 403 HG13 -0.03 -0.03 0.01 -0.04 1.21 1.11 3ik3A1 ILE 403 HG23 -0.11 0.02 -0.11 -0.04 0.93 0.69 3ik3A1 ILE 403 HD13 -0.20 -0.00 -0.06 -0.04 0.88 0.58 3ik3A1 LYS 404 H 0.18 0.15 -0.28 -0.55 8.42 7.92 3ik3A1 LYS 404 HA -0.15 0.10 0.13 -0.75 4.32 3.65 3ik3A1 LYS 404 HB2 -0.26 0.04 -0.01 -0.04 1.87 1.60 3ik3A1 LYS 404 HB3 -0.26 -0.01 0.01 -0.04 1.79 1.48 3ik3A1 LYS 404 HG2 -0.24 -0.02 -0.10 -0.04 1.46 1.06 3ik3A1 LYS 404 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.29 3ik3A1 LYS 404 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 3ik3A1 LYS 404 HD3 0.05 -0.01 -0.34 -0.04 1.68 1.34 3ik3A1 LYS 404 HE2 -0.08 -0.07 -0.11 -0.04 2.99 2.70 3ik3A1 LYS 404 HE3 -0.04 -0.18 -0.04 -0.04 2.99 2.69 3ik3A1 TRP 405 H 0.49 0.42 -0.34 -0.55 7.97 7.98 3ik3A1 TRP 405 HA 0.26 0.14 0.81 -0.75 4.62 5.08 3ik3A1 TRP 405 HB2 0.07 0.07 0.02 -0.04 3.23 3.35 3ik3A1 TRP 405 HB3 0.16 -0.02 0.09 -0.04 3.23 3.42 3ik3A1 TRP 405 HD1 0.14 0.10 0.12 -0.04 7.22 7.54 3ik3A1 TRP 405 HE1 0.11 -0.12 -0.05 -0.04 10.20 10.09 3ik3A1 TRP 405 HE3 -0.02 -0.01 -0.14 -0.04 7.59 7.38 3ik3A1 TRP 405 HZ2 0.10 -0.02 -0.01 -0.04 7.44 7.47 3ik3A1 TRP 405 HZ3 -0.02 0.16 -0.02 -0.04 7.13 7.20 3ik3A1 TRP 405 HH2 0.05 0.04 0.01 -0.04 7.19 7.25 3ik3A1 THR 406 H 0.19 0.43 -0.17 -0.55 8.28 8.18 3ik3A1 THR 406 HA 0.17 0.01 0.40 -0.75 4.39 4.22 3ik3A1 THR 406 HB 0.04 0.08 0.05 -0.04 4.32 4.45 3ik3A1 THR 406 HG23 0.12 0.02 -0.18 -0.04 1.22 1.13 3ik3A1 ALA 407 H -0.17 0.06 0.20 -0.55 8.40 7.95 3ik3A1 ALA 407 HA -2.06 0.24 0.42 -0.75 4.34 2.19 3ik3A1 ALA 407 HB3 -0.33 0.01 0.20 -0.04 1.41 1.25 3ik3A1 PRO 408 HA -0.39 0.08 0.37 -0.51 4.44 3.98 3ik3A1 PRO 408 HB2 -1.49 0.04 0.06 -0.04 2.28 0.85 3ik3A1 PRO 408 HB3 -1.30 0.04 0.09 -0.04 2.02 0.81 3ik3A1 PRO 408 HG2 -1.45 0.14 0.09 -0.04 2.03 0.76 3ik3A1 PRO 408 HG3 -1.15 0.09 0.09 -0.04 2.03 1.01 3ik3A1 PRO 408 HD2 -1.23 0.13 0.22 -0.04 3.68 2.76 3ik3A1 PRO 408 HD3 -2.99 0.21 0.23 -0.04 3.65 1.06 3ik3A1 GLU 409 H -0.53 0.22 -0.08 -0.55 8.60 7.67 3ik3A1 GLU 409 HA -0.17 0.08 0.43 -0.75 4.29 3.88 3ik3A1 GLU 409 HB2 0.05 0.00 0.09 -0.04 2.09 2.19 3ik3A1 GLU 409 HB3 -0.17 0.07 0.11 -0.04 1.99 1.97 3ik3A1 GLU 409 HG2 -0.20 0.21 -0.18 -0.04 2.34 2.12 3ik3A1 GLU 409 HG3 -0.08 -0.03 -0.07 -0.04 2.34 2.11 3ik3A1 SER 410 H -0.36 0.23 -0.52 -0.55 8.46 7.26 3ik3A1 SER 410 HA -0.42 -0.01 0.37 -0.75 4.49 3.68 3ik3A1 SER 410 HB2 -0.35 0.17 0.07 -0.04 3.95 3.80 3ik3A1 SER 410 HB3 -0.94 -0.01 -0.09 -0.04 3.93 2.85 3ik3A1 LEU 411 H -0.22 0.49 -0.05 -0.55 8.37 8.04 3ik3A1 LEU 411 HA -0.15 0.04 0.44 -0.75 4.35 3.92 3ik3A1 LEU 411 HB2 -0.10 0.07 0.13 -0.04 1.64 1.70 3ik3A1 LEU 411 HB3 -0.24 -0.05 -0.03 -0.04 1.64 1.28 3ik3A1 LEU 411 HG -0.17 0.12 -0.17 -0.04 1.64 1.38 3ik3A1 LEU 411 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 3ik3A1 LEU 411 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.40 3ik3A1 ALA 412 H -0.29 0.72 -0.01 -0.55 8.40 8.27 3ik3A1 ALA 412 HA -0.46 0.05 0.42 -0.75 4.34 3.59 3ik3A1 ALA 412 HB3 -0.90 -0.02 0.05 -0.04 1.41 0.50 3ik3A1 TYR 413 H -0.18 0.34 -0.25 -0.55 8.29 7.66 3ik3A1 TYR 413 HA -0.02 0.24 0.94 -0.75 4.56 4.97 3ik3A1 TYR 413 HB2 -0.04 0.05 0.06 -0.04 3.06 3.09 3ik3A1 TYR 413 HB3 -0.01 -0.03 0.11 -0.04 2.98 3.02 3ik3A1 TYR 413 HD2 -0.03 0.04 -0.03 -0.04 7.15 7.09 3ik3A1 TYR 413 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 3ik3A1 ASN 414 H 0.04 0.31 -0.12 -0.55 8.53 8.22 3ik3A1 ASN 414 HA 0.28 0.17 0.33 -0.75 4.76 4.79 3ik3A1 ASN 414 HB2 0.17 -0.01 -0.14 -0.04 2.88 2.86 3ik3A1 ASN 414 HB3 0.17 0.10 0.18 -0.04 2.79 3.20 3ik3A1 ASN 414 HD21 0.17 -0.04 0.04 -0.04 7.03 7.17 3ik3A1 ASN 414 HD22 0.15 -0.00 0.06 -0.04 7.74 7.90 3ik3A1 LYS 415 H -0.02 0.30 -0.24 -0.55 8.42 7.90 3ik3A1 LYS 415 HA 0.10 0.15 0.68 -0.75 4.32 4.50 3ik3A1 LYS 415 HB2 0.01 -0.00 -0.06 -0.04 1.87 1.78 3ik3A1 LYS 415 HB3 0.01 -0.07 -0.12 -0.04 1.79 1.57 3ik3A1 LYS 415 HG2 0.05 0.02 -0.05 -0.04 1.46 1.44 3ik3A1 LYS 415 HG3 0.11 0.18 -0.17 -0.04 1.46 1.54 3ik3A1 LYS 415 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.71 3ik3A1 LYS 415 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 3ik3A1 LYS 415 HE2 -0.05 0.08 -0.01 -0.04 2.99 2.97 3ik3A1 LYS 415 HE3 -0.13 -0.03 -0.01 -0.04 2.99 2.78 3ik3A1 PHE 416 H 0.25 0.30 0.16 -0.55 8.34 8.50 3ik3A1 PHE 416 HA 0.05 0.07 0.87 -0.75 4.62 4.86 3ik3A1 PHE 416 HB2 0.04 0.07 0.05 -0.04 3.15 3.27 3ik3A1 PHE 416 HB3 0.05 -0.05 -0.05 -0.04 3.06 2.97 3ik3A1 PHE 416 HD2 0.06 0.04 -0.14 -0.04 7.28 7.20 3ik3A1 PHE 416 HE2 0.09 0.06 -0.08 -0.04 7.38 7.41 3ik3A1 PHE 416 HZ -0.08 0.03 -0.13 -0.04 7.32 7.10 3ik3A1 SER 417 H 0.15 0.17 0.23 -0.55 8.46 8.46 3ik3A1 SER 417 HA 0.12 0.27 0.55 -0.75 4.49 4.68 3ik3A1 SER 417 HB2 0.07 0.05 0.17 -0.04 3.95 4.20 3ik3A1 SER 417 HB3 0.07 0.22 -0.27 -0.04 3.93 3.91 3ik3A1 ILE 418 H 0.10 0.32 0.18 -0.55 8.25 8.30 3ik3A1 ILE 418 HA 0.21 0.04 0.53 -0.75 4.18 4.20 3ik3A1 ILE 418 HB 0.12 0.19 0.18 -0.04 1.89 2.34 3ik3A1 ILE 418 HG12 0.21 0.02 0.11 -0.04 1.49 1.80 3ik3A1 ILE 418 HG13 0.29 -0.07 0.10 -0.04 1.21 1.48 3ik3A1 ILE 418 HG23 0.06 0.02 0.00 -0.04 0.93 0.98 3ik3A1 ILE 418 HD13 0.25 0.05 0.08 -0.04 0.88 1.22 3ik3A1 LYS 419 H 0.08 0.04 -0.30 -0.55 8.42 7.69 3ik3A1 LYS 419 HA 0.01 0.20 0.56 -0.75 4.32 4.33 3ik3A1 LYS 419 HB2 0.04 -0.08 0.01 -0.04 1.87 1.79 3ik3A1 LYS 419 HB3 0.04 0.13 0.04 -0.04 1.79 1.96 3ik3A1 LYS 419 HG2 0.03 -0.13 -0.02 -0.04 1.46 1.29 3ik3A1 LYS 419 HG3 0.02 0.02 -0.13 -0.04 1.46 1.33 3ik3A1 LYS 419 HD2 -0.01 0.20 0.05 -0.04 1.69 1.88 3ik3A1 LYS 419 HD3 -0.04 -0.12 -0.07 -0.04 1.68 1.41 3ik3A1 LYS 419 HE2 -0.00 -0.14 -0.04 -0.04 2.99 2.76 3ik3A1 LYS 419 HE3 -0.00 0.10 -0.02 -0.04 2.99 3.03 3ik3A1 SER 420 H 0.10 0.05 -0.13 -0.55 8.46 7.93 3ik3A1 SER 420 HA 0.14 0.17 0.78 -0.75 4.49 4.83 3ik3A1 SER 420 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 3ik3A1 SER 420 HB3 -0.09 0.08 0.18 -0.04 3.93 4.06 3ik3A1 ASP 421 H 0.23 0.32 -0.21 -0.55 8.40 8.19 3ik3A1 ASP 421 HA 0.31 -0.00 0.53 -0.75 4.63 4.71 3ik3A1 ASP 421 HB2 0.40 0.26 0.26 -0.04 2.71 3.59 3ik3A1 ASP 421 HB3 0.41 -0.00 0.07 -0.04 2.70 3.13 3ik3A1 VAL 422 H 0.14 0.36 -0.15 -0.55 8.24 8.04 3ik3A1 VAL 422 HA -0.04 -0.05 0.44 -0.75 4.13 3.72 3ik3A1 VAL 422 HB -0.04 0.19 0.23 -0.04 2.12 2.47 3ik3A1 VAL 422 HG13 -0.15 0.04 -0.09 -0.04 0.97 0.73 3ik3A1 VAL 422 HG23 -0.80 0.07 0.05 -0.04 0.95 0.23 3ik3A1 TRP 423 H 0.35 0.31 -0.11 -0.55 7.97 7.97 3ik3A1 TRP 423 HA 0.23 0.27 0.45 -0.75 4.62 4.82 3ik3A1 TRP 423 HB2 0.09 0.08 0.22 -0.04 3.23 3.58 3ik3A1 TRP 423 HB3 0.12 0.01 0.21 -0.04 3.23 3.53 3ik3A1 TRP 423 HD1 0.18 0.17 -0.54 -0.04 7.22 6.99 3ik3A1 TRP 423 HE1 -0.07 0.04 -0.32 -0.04 10.20 9.81 3ik3A1 TRP 423 HE3 0.08 0.15 0.03 -0.04 7.59 7.81 3ik3A1 TRP 423 HZ2 -0.26 -0.02 -0.04 -0.04 7.44 7.08 3ik3A1 TRP 423 HZ3 0.07 0.13 -0.43 -0.04 7.13 6.87 3ik3A1 TRP 423 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 3ik3A1 ALA 424 H 0.47 0.36 -0.24 -0.55 8.40 8.44 3ik3A1 ALA 424 HA 0.54 0.11 0.45 -0.75 4.34 4.69 3ik3A1 ALA 424 HB3 0.40 0.05 0.18 -0.04 1.41 2.00 3ik3A1 PHE 425 H 0.45 0.67 -0.05 -0.55 8.34 8.85 3ik3A1 PHE 425 HA 0.15 -0.08 0.37 -0.75 4.62 4.30 3ik3A1 PHE 425 HB2 0.38 -0.04 0.07 -0.04 3.15 3.52 3ik3A1 PHE 425 HB3 0.18 0.20 0.14 -0.04 3.06 3.54 3ik3A1 PHE 425 HD2 0.03 0.04 -0.13 -0.04 7.28 7.18 3ik3A1 PHE 425 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.20 3ik3A1 PHE 425 HZ -0.44 0.07 -0.03 -0.04 7.32 6.87 3ik3A1 GLY 426 H 0.10 0.56 -0.28 -0.55 8.43 8.26 3ik3A1 GLY 426 HA2 -0.37 -0.07 0.40 -0.51 4.01 3.46 3ik3A1 GLY 426 HA3 -0.64 0.19 0.30 -0.51 4.01 3.34 3ik3A1 VAL 427 H 0.28 0.43 -0.13 -0.55 8.24 8.28 3ik3A1 VAL 427 HA 0.36 0.03 0.53 -0.75 4.13 4.29 3ik3A1 VAL 427 HB 0.11 0.08 0.19 -0.04 2.12 2.46 3ik3A1 VAL 427 HG13 -0.73 -0.03 -0.02 -0.04 0.97 0.15 3ik3A1 VAL 427 HG23 0.04 0.08 0.10 -0.04 0.95 1.13 3ik3A1 LEU 428 H 0.20 0.66 -0.09 -0.55 8.37 8.59 3ik3A1 LEU 428 HA 0.26 -0.10 0.45 -0.75 4.35 4.20 3ik3A1 LEU 428 HB2 0.18 0.03 -0.02 -0.04 1.64 1.79 3ik3A1 LEU 428 HB3 -0.15 0.21 0.12 -0.04 1.64 1.78 3ik3A1 LEU 428 HG -0.12 0.04 -0.16 -0.04 1.64 1.36 3ik3A1 LEU 428 HD13 0.05 -0.06 -0.05 -0.04 0.93 0.83 3ik3A1 LEU 428 HD23 0.05 -0.04 -0.26 -0.04 0.89 0.59 3ik3A1 LEU 429 H -0.24 0.67 -0.17 -0.55 8.37 8.08 3ik3A1 LEU 429 HA -0.26 -0.04 0.40 -0.75 4.35 3.69 3ik3A1 LEU 429 HB2 -0.21 0.25 0.16 -0.04 1.64 1.80 3ik3A1 LEU 429 HB3 -0.11 -0.07 -0.03 -0.04 1.64 1.39 3ik3A1 LEU 429 HG -0.97 0.18 -0.04 -0.04 1.64 0.76 3ik3A1 LEU 429 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.85 3ik3A1 LEU 429 HD23 -0.55 -0.03 -0.02 -0.04 0.89 0.25 3ik3A1 TRP 430 H 0.24 0.45 -0.29 -0.55 7.97 7.82 3ik3A1 TRP 430 HA 0.01 0.01 0.44 -0.75 4.62 4.33 3ik3A1 TRP 430 HB2 0.22 0.06 0.12 -0.04 3.23 3.58 3ik3A1 TRP 430 HB3 0.06 0.15 0.18 -0.04 3.23 3.58 3ik3A1 TRP 430 HD1 0.23 0.04 -0.03 -0.04 7.22 7.43 3ik3A1 TRP 430 HE1 -0.00 0.14 -0.03 -0.04 10.20 10.27 3ik3A1 TRP 430 HE3 -0.04 0.08 -0.40 -0.04 7.59 7.19 3ik3A1 TRP 430 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.30 3ik3A1 TRP 430 HZ3 -0.03 0.25 -0.66 -0.04 7.13 6.66 3ik3A1 TRP 430 HH2 -0.03 0.11 -0.20 -0.04 7.19 7.03 3ik3A1 GLU 431 H 0.34 0.62 -0.01 -0.55 8.60 9.01 3ik3A1 GLU 431 HA 0.19 0.10 0.47 -0.75 4.29 4.29 3ik3A1 GLU 431 HB2 0.19 0.12 0.18 -0.04 2.09 2.53 3ik3A1 GLU 431 HB3 0.20 -0.09 -0.03 -0.04 1.99 2.03 3ik3A1 GLU 431 HG2 0.48 0.15 0.02 -0.04 2.34 2.94 3ik3A1 GLU 431 HG3 0.43 0.25 0.01 -0.04 2.34 2.99 3ik3A1 ILE 432 H -0.04 0.64 -0.15 -0.55 8.25 8.15 3ik3A1 ILE 432 HA -0.15 0.01 0.52 -0.75 4.18 3.81 3ik3A1 ILE 432 HB -0.15 0.14 0.15 -0.04 1.89 2.00 3ik3A1 ILE 432 HG12 -0.10 -0.04 -0.01 -0.04 1.49 1.30 3ik3A1 ILE 432 HG13 -0.07 -0.04 -0.00 -0.04 1.21 1.06 3ik3A1 ILE 432 HG23 -0.18 0.01 -0.11 -0.04 0.93 0.60 3ik3A1 ILE 432 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 3ik3A1 ALA 433 H -0.19 0.57 -0.11 -0.55 8.40 8.12 3ik3A1 ALA 433 HA -0.24 -0.00 0.35 -0.75 4.34 3.69 3ik3A1 ALA 433 HB3 -0.24 0.01 0.09 -0.04 1.41 1.23 3ik3A1 THR 434 H -0.40 0.32 -0.46 -0.55 8.28 7.19 3ik3A1 THR 434 HA -0.23 0.17 0.71 -0.75 4.39 4.29 3ik3A1 THR 434 HB -0.41 -0.04 0.13 -0.04 4.32 3.96 3ik3A1 THR 434 HG23 -1.57 0.06 -0.04 -0.04 1.22 -0.38 3ik3A1 TYR 435 H -0.32 0.42 -0.44 -0.55 8.29 7.40 3ik3A1 TYR 435 HA -0.04 0.01 0.31 -0.75 4.56 4.08 3ik3A1 TYR 435 HB2 -0.07 0.07 -0.04 -0.04 3.06 2.98 3ik3A1 TYR 435 HB3 -0.04 0.17 0.21 -0.04 2.98 3.28 3ik3A1 TYR 435 HD2 -0.07 0.02 -0.08 -0.04 7.15 6.98 3ik3A1 TYR 435 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.74 3ik3A1 GLY 436 H -0.03 0.56 -0.11 -0.55 8.43 8.30 3ik3A1 GLY 436 HA2 0.11 -0.11 0.19 -0.51 4.01 3.70 3ik3A1 GLY 436 HA3 0.10 0.10 0.26 -0.51 4.01 3.96 3ik3A1 MET 437 H -0.02 0.10 -0.19 -0.55 8.47 7.81 3ik3A1 MET 437 HA 0.13 0.04 0.54 -0.75 4.52 4.48 3ik3A1 MET 437 HB2 -0.13 -0.06 0.01 -0.04 2.15 1.93 3ik3A1 MET 437 HB3 0.28 0.09 -0.05 -0.04 2.03 2.30 3ik3A1 MET 437 HG2 0.06 -0.03 0.04 -0.04 2.63 2.66 3ik3A1 MET 437 HG3 -0.02 0.23 0.02 -0.04 2.56 2.75 3ik3A1 MET 437 HE3 0.28 -0.01 -0.02 -0.04 2.10 2.31 3ik3A1 SER 438 H 0.19 0.07 0.14 -0.55 8.46 8.32 3ik3A1 SER 438 HA 0.28 0.09 0.61 -0.75 4.49 4.72 3ik3A1 SER 438 HB2 0.17 -0.01 0.12 -0.04 3.95 4.19 3ik3A1 SER 438 HB3 0.14 -0.07 0.12 -0.04 3.93 4.08 3ik3A1 PRO 439 HA -1.20 0.05 0.25 -0.51 4.44 3.04 3ik3A1 PRO 439 HB2 -0.53 0.02 -0.06 -0.04 2.28 1.67 3ik3A1 PRO 439 HB3 -0.95 0.02 0.08 -0.04 2.02 1.13 3ik3A1 PRO 439 HG2 -1.67 0.00 -0.02 -0.04 2.03 0.30 3ik3A1 PRO 439 HG3 -0.31 0.06 0.03 -0.04 2.03 1.77 3ik3A1 PRO 439 HD2 -0.11 0.07 0.13 -0.04 3.68 3.73 3ik3A1 PRO 439 HD3 0.23 0.17 0.24 -0.04 3.65 4.25 3ik3A1 TYR 440 H -1.26 0.08 0.10 -0.55 8.29 6.66 3ik3A1 TYR 440 HA -0.26 0.01 0.29 -0.75 4.56 3.84 3ik3A1 TYR 440 HB2 -0.21 0.09 -0.06 -0.04 3.06 2.85 3ik3A1 TYR 440 HB3 -0.15 -0.04 0.07 -0.04 2.98 2.81 3ik3A1 TYR 440 HD2 -0.22 -0.01 -0.16 -0.04 7.15 6.72 3ik3A1 TYR 440 HE2 -0.31 0.19 -0.01 -0.04 6.85 6.68 3ik3A1 PRO 441 HA 0.06 0.03 0.28 -0.51 4.44 4.30 3ik3A1 PRO 441 HB2 0.10 -0.00 -0.02 -0.04 2.28 2.31 3ik3A1 PRO 441 HB3 0.15 0.08 0.05 -0.04 2.02 2.26 3ik3A1 PRO 441 HG2 0.11 -0.01 0.04 -0.04 2.03 2.13 3ik3A1 PRO 441 HG3 0.29 0.05 0.02 -0.04 2.03 2.34 3ik3A1 PRO 441 HD2 -0.18 -0.02 0.11 -0.04 3.68 3.54 3ik3A1 PRO 441 HD3 -0.10 0.20 -0.05 -0.04 3.65 3.66 3ik3A1 GLY 442 H 0.04 0.15 0.16 -0.55 8.43 8.23 3ik3A1 GLY 442 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 3ik3A1 GLY 442 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 3ik3A1 ILE 443 H 0.01 0.56 -0.23 -0.55 8.25 8.04 3ik3A1 ILE 443 HA -0.04 0.08 0.79 -0.75 4.18 4.26 3ik3A1 ILE 443 HB 0.00 0.12 0.02 -0.04 1.89 1.99 3ik3A1 ILE 443 HG12 -0.07 -0.00 -0.22 -0.04 1.49 1.16 3ik3A1 ILE 443 HG13 0.01 0.19 -0.43 -0.04 1.21 0.93 3ik3A1 ILE 443 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 3ik3A1 ILE 443 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 3ik3A1 ASP 444 H -0.04 0.14 0.10 -0.55 8.40 8.05 3ik3A1 ASP 444 HA -0.02 0.18 0.58 -0.75 4.63 4.61 3ik3A1 ASP 444 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.64 3ik3A1 ASP 444 HB3 -0.01 0.10 0.06 -0.04 2.70 2.80 3ik3A1 LEU 445 H -0.02 0.22 0.17 -0.55 8.37 8.20 3ik3A1 LEU 445 HA -0.09 0.11 0.16 -0.75 4.35 3.79 3ik3A1 LEU 445 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.68 3ik3A1 LEU 445 HB3 -0.03 0.01 0.06 -0.04 1.64 1.64 3ik3A1 LEU 445 HG -0.00 0.04 0.06 -0.04 1.64 1.69 3ik3A1 LEU 445 HD13 0.01 0.00 0.12 -0.04 0.93 1.03 3ik3A1 LEU 445 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 3ik3A1 SER 446 H -0.03 0.04 -0.56 -0.55 8.46 7.37 3ik3A1 SER 446 HA -0.02 0.09 0.24 -0.75 4.49 4.04 3ik3A1 SER 446 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 3ik3A1 SER 446 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 3ik3A1 GLN 447 H -0.06 0.71 -0.36 -0.55 8.47 8.21 3ik3A1 GLN 447 HA -0.04 0.15 0.80 -0.75 4.36 4.53 3ik3A1 GLN 447 HB2 -0.06 0.01 0.05 -0.04 2.15 2.11 3ik3A1 GLN 447 HB3 -0.09 0.02 -0.05 -0.04 2.02 1.85 3ik3A1 GLN 447 HG2 -0.06 0.01 -0.00 -0.04 2.40 2.31 3ik3A1 GLN 447 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.32 3ik3A1 GLN 447 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 3ik3A1 GLN 447 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.61 3ik3A1 VAL 448 H -0.11 0.41 -0.19 -0.55 8.24 7.80 3ik3A1 VAL 448 HA -0.24 0.06 0.17 -0.75 4.13 3.36 3ik3A1 VAL 448 HB -0.19 0.05 0.10 -0.04 2.12 2.03 3ik3A1 VAL 448 HG13 -0.54 0.01 -0.21 -0.04 0.97 0.19 3ik3A1 VAL 448 HG23 -0.35 -0.01 -0.11 -0.04 0.95 0.44 3ik3A1 TYR 449 H 0.03 0.18 -0.10 -0.55 8.29 7.85 3ik3A1 TYR 449 HA -0.08 0.10 0.32 -0.75 4.56 4.15 3ik3A1 TYR 449 HB2 -0.12 0.04 0.07 -0.04 3.06 3.01 3ik3A1 TYR 449 HB3 -0.06 -0.01 0.04 -0.04 2.98 2.91 3ik3A1 TYR 449 HD2 -0.09 0.01 -0.14 -0.04 7.15 6.89 3ik3A1 TYR 449 HE2 -0.10 0.06 0.02 -0.04 6.85 6.80 3ik3A1 GLU 450 H 0.10 0.13 -0.26 -0.55 8.60 8.02 3ik3A1 GLU 450 HA 0.08 0.04 0.36 -0.75 4.29 4.01 3ik3A1 GLU 450 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 3ik3A1 GLU 450 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 3ik3A1 GLU 450 HG2 0.11 0.00 0.01 -0.04 2.34 2.42 3ik3A1 GLU 450 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 3ik3A1 LEU 451 H -0.04 0.49 -0.17 -0.55 8.37 8.10 3ik3A1 LEU 451 HA -0.03 0.03 0.58 -0.75 4.35 4.17 3ik3A1 LEU 451 HB2 -0.09 0.15 0.10 -0.04 1.64 1.76 3ik3A1 LEU 451 HB3 -0.06 -0.04 -0.07 -0.04 1.64 1.44 3ik3A1 LEU 451 HG -0.11 0.02 0.01 -0.04 1.64 1.52 3ik3A1 LEU 451 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.46 3ik3A1 LEU 451 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.63 3ik3A1 LEU 452 H -0.02 0.57 -0.05 -0.55 8.37 8.32 3ik3A1 LEU 452 HA 0.17 0.28 0.45 -0.75 4.35 4.50 3ik3A1 LEU 452 HB2 -0.06 0.06 0.20 -0.04 1.64 1.80 3ik3A1 LEU 452 HB3 0.25 -0.04 0.06 -0.04 1.64 1.86 3ik3A1 LEU 452 HG -0.07 0.20 0.04 -0.04 1.64 1.77 3ik3A1 LEU 452 HD13 -0.13 -0.04 -0.07 -0.04 0.93 0.65 3ik3A1 LEU 452 HD23 0.23 0.04 0.02 -0.04 0.89 1.14 3ik3A1 GLU 453 H -0.08 0.51 -0.14 -0.55 8.60 8.35 3ik3A1 GLU 453 HA -1.00 0.02 0.42 -0.75 4.29 2.97 3ik3A1 GLU 453 HB2 -0.21 -0.01 0.09 -0.04 2.09 1.93 3ik3A1 GLU 453 HB3 -0.12 0.09 0.11 -0.04 1.99 2.02 3ik3A1 GLU 453 HG2 -0.27 0.01 -0.05 -0.04 2.34 2.00 3ik3A1 GLU 453 HG3 -0.50 -0.04 0.06 -0.04 2.34 1.82 3ik3A1 LYS 454 H -0.07 0.33 -0.38 -0.55 8.42 7.74 3ik3A1 LYS 454 HA -0.12 0.09 0.79 -0.75 4.32 4.33 3ik3A1 LYS 454 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 3ik3A1 LYS 454 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.83 3ik3A1 LYS 454 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 3ik3A1 LYS 454 HG3 -0.06 0.06 0.01 -0.04 1.46 1.43 3ik3A1 LYS 454 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.64 3ik3A1 LYS 454 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 3ik3A1 LYS 454 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3ik3A1 LYS 454 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 3ik3A1 ASP 455 H -0.04 0.50 -0.43 -0.55 8.40 7.89 3ik3A1 ASP 455 HA 0.07 0.12 0.29 -0.75 4.63 4.36 3ik3A1 ASP 455 HB2 -0.04 -0.05 -0.33 -0.04 2.71 2.24 3ik3A1 ASP 455 HB3 0.01 0.05 0.26 -0.04 2.70 2.98 3ik3A1 TYR 456 H 0.15 0.36 -0.15 -0.55 8.29 8.10 3ik3A1 TYR 456 HA 0.02 0.05 0.65 -0.75 4.56 4.52 3ik3A1 TYR 456 HB2 -0.00 -0.03 0.01 -0.04 3.06 3.00 3ik3A1 TYR 456 HB3 -0.00 -0.02 -0.17 -0.04 2.98 2.75 3ik3A1 TYR 456 HD2 0.02 -0.02 -0.23 -0.04 7.15 6.88 3ik3A1 TYR 456 HE2 0.05 -0.06 -0.16 -0.04 6.85 6.64 3ik3A1 ARG 457 H -0.65 0.23 0.15 -0.55 8.46 7.64 3ik3A1 ARG 457 HA -0.41 0.12 0.60 -0.75 4.34 3.89 3ik3A1 ARG 457 HB2 -0.08 -0.02 -0.04 -0.04 1.90 1.73 3ik3A1 ARG 457 HB3 -0.17 -0.02 0.03 -0.04 1.80 1.61 3ik3A1 ARG 457 HG2 0.01 0.06 -0.43 -0.04 1.67 1.27 3ik3A1 ARG 457 HG3 0.11 -0.01 -0.07 -0.04 1.67 1.65 3ik3A1 ARG 457 HD2 -0.30 -0.09 0.03 -0.04 3.22 2.83 3ik3A1 ARG 457 HD3 -0.02 0.18 0.08 -0.04 3.22 3.43 3ik3A1 MET 458 H -0.85 0.11 0.06 -0.55 8.47 7.24 3ik3A1 MET 458 HA -0.33 -0.03 0.41 -0.75 4.52 3.83 3ik3A1 MET 458 HB2 -0.76 0.00 0.09 -0.04 2.15 1.44 3ik3A1 MET 458 HB3 -0.41 0.14 0.02 -0.04 2.03 1.74 3ik3A1 MET 458 HG2 -0.85 -0.01 0.09 -0.04 2.63 1.82 3ik3A1 MET 458 HG3 -1.62 0.02 0.07 -0.04 2.56 0.99 3ik3A1 MET 458 HE3 -1.38 0.04 0.05 -0.04 2.10 0.76 3ik3A1 GLU 459 H 0.04 0.02 0.14 -0.55 8.60 8.26 3ik3A1 GLU 459 HA 0.10 0.12 0.53 -0.75 4.29 4.29 3ik3A1 GLU 459 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 3ik3A1 GLU 459 HB3 0.06 0.01 0.11 -0.04 1.99 2.12 3ik3A1 GLU 459 HG2 0.13 -0.05 -0.01 -0.04 2.34 2.37 3ik3A1 GLU 459 HG3 0.11 0.05 -0.43 -0.04 2.34 2.03 3ik3A1 ARG 460 H -0.39 0.07 0.10 -0.55 8.46 7.69 3ik3A1 ARG 460 HA -0.35 0.13 0.54 -0.75 4.34 3.91 3ik3A1 ARG 460 HB2 -1.93 -0.02 0.08 -0.04 1.90 -0.02 3ik3A1 ARG 460 HB3 -0.50 -0.07 0.12 -0.04 1.80 1.32 3ik3A1 ARG 460 HG2 -0.21 0.13 -0.21 -0.04 1.67 1.33 3ik3A1 ARG 460 HG3 -0.26 -0.01 -0.01 -0.04 1.67 1.35 3ik3A1 ARG 460 HD2 -0.08 0.22 -0.14 -0.04 3.22 3.18 3ik3A1 ARG 460 HD3 -0.28 -0.08 -0.04 -0.04 3.22 2.79 3ik3A1 PRO 461 HA -0.08 0.02 0.34 -0.51 4.44 4.21 3ik3A1 PRO 461 HB2 -0.20 0.04 -0.16 -0.04 2.28 1.92 3ik3A1 PRO 461 HB3 -0.37 0.06 -0.05 -0.04 2.02 1.62 3ik3A1 PRO 461 HG2 -0.35 -0.00 0.02 -0.04 2.03 1.65 3ik3A1 PRO 461 HG3 -0.69 0.08 0.04 -0.04 2.03 1.41 3ik3A1 PRO 461 HD2 -0.04 0.01 0.14 -0.04 3.68 3.75 3ik3A1 PRO 461 HD3 0.19 0.25 0.26 -0.04 3.65 4.31 3ik3A1 GLU 462 H -0.06 0.11 0.14 -0.55 8.60 8.23 3ik3A1 GLU 462 HA -0.05 0.02 0.48 -0.75 4.29 3.99 3ik3A1 GLU 462 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 3ik3A1 GLU 462 HB3 -0.04 0.03 0.14 -0.04 1.99 2.08 3ik3A1 GLU 462 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.08 3ik3A1 GLU 462 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 3ik3A1 GLY 463 H -0.04 0.11 0.16 -0.55 8.43 8.11 3ik3A1 GLY 463 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.72 3ik3A1 GLY 463 HA3 -0.02 0.13 0.43 -0.51 4.01 4.05 3ik3A1 CYS 464 H -0.06 0.48 -0.44 -0.55 8.50 7.93 3ik3A1 CYS 464 HA -0.03 0.11 0.54 -0.75 4.58 4.44 3ik3A1 CYS 464 HB2 -0.08 0.04 -0.01 -0.04 2.97 2.87 3ik3A1 CYS 464 HB3 -0.07 0.05 0.04 -0.04 2.97 2.95 3ik3A1 PRO 465 HA -0.00 0.09 0.40 -0.51 4.44 4.41 3ik3A1 PRO 465 HB2 -0.01 -0.15 0.04 -0.04 2.28 2.12 3ik3A1 PRO 465 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 3ik3A1 PRO 465 HG2 0.02 -0.08 0.10 -0.04 2.03 2.03 3ik3A1 PRO 465 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 3ik3A1 PRO 465 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 3ik3A1 PRO 465 HD3 0.00 0.33 0.29 -0.04 3.65 4.23 3ik3A1 GLU 466 H 0.00 0.17 0.18 -0.55 8.60 8.41 3ik3A1 GLU 466 HA 0.06 0.15 0.30 -0.75 4.29 4.04 3ik3A1 GLU 466 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3ik3A1 GLU 466 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 3ik3A1 GLU 466 HG2 0.01 0.02 -0.04 -0.04 2.34 2.30 3ik3A1 GLU 466 HG3 0.03 -0.04 -0.26 -0.04 2.34 2.03 3ik3A1 LYS 467 H -0.01 0.09 -0.14 -0.55 8.42 7.81 3ik3A1 LYS 467 HA -0.04 0.10 0.32 -0.75 4.32 3.94 3ik3A1 LYS 467 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.77 3ik3A1 LYS 467 HB3 -0.11 0.06 -0.04 -0.04 1.79 1.66 3ik3A1 LYS 467 HG2 -0.05 0.05 0.02 -0.04 1.46 1.44 3ik3A1 LYS 467 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 3ik3A1 LYS 467 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3ik3A1 LYS 467 HD3 -0.07 0.03 -0.00 -0.04 1.68 1.60 3ik3A1 LYS 467 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 3ik3A1 LYS 467 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 3ik3A1 VAL 468 H -0.02 0.15 -0.33 -0.55 8.24 7.49 3ik3A1 VAL 468 HA -0.11 0.06 0.51 -0.75 4.13 3.84 3ik3A1 VAL 468 HB 0.04 0.18 0.06 -0.04 2.12 2.35 3ik3A1 VAL 468 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 3ik3A1 VAL 468 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 3ik3A1 TYR 469 H 0.11 0.48 -0.18 -0.55 8.29 8.15 3ik3A1 TYR 469 HA -0.07 0.04 0.36 -0.75 4.56 4.14 3ik3A1 TYR 469 HB2 -0.01 0.05 0.00 -0.04 3.06 3.06 3ik3A1 TYR 469 HB3 -0.02 0.09 0.07 -0.04 2.98 3.07 3ik3A1 TYR 469 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.07 3ik3A1 TYR 469 HE2 0.15 0.09 -0.21 -0.04 6.85 6.85 3ik3A1 GLU 470 H -0.00 0.48 -0.20 -0.55 8.60 8.32 3ik3A1 GLU 470 HA -0.17 0.04 0.35 -0.75 4.29 3.76 3ik3A1 GLU 470 HB2 -0.07 0.11 0.13 -0.04 2.09 2.22 3ik3A1 GLU 470 HB3 -0.08 -0.03 -0.02 -0.04 1.99 1.82 3ik3A1 GLU 470 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.28 3ik3A1 GLU 470 HG3 0.02 0.16 -0.01 -0.04 2.34 2.47 3ik3A1 LEU 471 H -0.12 0.37 -0.33 -0.55 8.37 7.73 3ik3A1 LEU 471 HA -0.13 0.02 0.50 -0.75 4.35 3.99 3ik3A1 LEU 471 HB2 -0.13 0.10 0.18 -0.04 1.64 1.76 3ik3A1 LEU 471 HB3 0.04 0.04 0.04 -0.04 1.64 1.72 3ik3A1 LEU 471 HG -0.02 -0.04 0.07 -0.04 1.64 1.62 3ik3A1 LEU 471 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.75 3ik3A1 LEU 471 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.10 3ik3A1 MET 472 H -0.27 0.50 -0.08 -0.55 8.47 8.07 3ik3A1 MET 472 HA -0.76 -0.04 0.44 -0.75 4.52 3.41 3ik3A1 MET 472 HB2 -0.61 0.19 0.17 -0.04 2.15 1.86 3ik3A1 MET 472 HB3 -1.54 -0.00 -0.08 -0.04 2.03 0.37 3ik3A1 MET 472 HG2 -0.40 0.00 0.06 -0.04 2.63 2.26 3ik3A1 MET 472 HG3 -0.15 0.06 -0.01 -0.04 2.56 2.41 3ik3A1 MET 472 HE3 0.10 -0.03 -0.25 -0.04 2.10 1.88 3ik3A1 ARG 473 H -0.58 0.55 -0.21 -0.55 8.46 7.67 3ik3A1 ARG 473 HA -0.22 0.06 0.35 -0.75 4.34 3.77 3ik3A1 ARG 473 HB2 -0.28 0.06 0.05 -0.04 1.90 1.70 3ik3A1 ARG 473 HB3 -0.13 -0.03 -0.00 -0.04 1.80 1.60 3ik3A1 ARG 473 HG2 -1.06 0.13 0.00 -0.04 1.67 0.70 3ik3A1 ARG 473 HG3 -0.44 -0.07 -0.05 -0.04 1.67 1.06 3ik3A1 ARG 473 HD2 0.14 -0.02 -0.10 -0.04 3.22 3.21 3ik3A1 ARG 473 HD3 -0.11 0.05 -0.08 -0.04 3.22 3.03 3ik3A1 ALA 474 H -0.27 0.35 -0.34 -0.55 8.40 7.60 3ik3A1 ALA 474 HA -0.08 0.08 0.60 -0.75 4.34 4.19 3ik3A1 ALA 474 HB3 -0.10 0.01 0.14 -0.04 1.41 1.41 3ik3A1 CYS 475 H -0.33 0.57 0.00 -0.55 8.50 8.19 3ik3A1 CYS 475 HA -0.12 -0.02 0.49 -0.75 4.58 4.18 3ik3A1 CYS 475 HB2 -0.72 0.15 0.15 -0.04 2.97 2.51 3ik3A1 CYS 475 HB3 -0.23 0.10 0.02 -0.04 2.97 2.82 3ik3A1 TRP 476 H -0.38 0.24 -0.62 -0.55 7.97 6.66 3ik3A1 TRP 476 HA -1.09 0.12 0.74 -0.75 4.62 3.64 3ik3A1 TRP 476 HB2 -0.42 0.04 0.06 -0.04 3.23 2.87 3ik3A1 TRP 476 HB3 -0.73 -0.05 0.13 -0.04 3.23 2.53 3ik3A1 TRP 476 HD1 -2.28 0.05 -0.13 -0.04 7.22 4.81 3ik3A1 TRP 476 HE1 -0.61 -0.03 -0.11 -0.04 10.20 9.42 3ik3A1 TRP 476 HE3 -0.33 0.01 -0.12 -0.04 7.59 7.11 3ik3A1 TRP 476 HZ2 -0.28 -0.01 -0.29 -0.04 7.44 6.82 3ik3A1 TRP 476 HZ3 -0.15 0.15 -0.13 -0.04 7.13 6.96 3ik3A1 TRP 476 HH2 -0.10 -0.02 -0.07 -0.04 7.19 6.97 3ik3A1 GLN 477 H 0.08 0.38 -0.47 -0.55 8.47 7.92 3ik3A1 GLN 477 HA 0.22 0.00 0.61 -0.75 4.36 4.43 3ik3A1 GLN 477 HB2 0.12 0.07 -0.15 -0.04 2.15 2.15 3ik3A1 GLN 477 HB3 0.15 -0.19 -0.10 -0.04 2.02 1.85 3ik3A1 GLN 477 HG2 0.03 0.12 0.14 -0.04 2.40 2.65 3ik3A1 GLN 477 HG3 0.04 0.16 -0.07 -0.04 2.39 2.49 3ik3A1 GLN 477 HE21 0.03 -0.07 -0.00 -0.04 6.97 6.89 3ik3A1 GLN 477 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3ik3A1 TRP 478 H 0.44 0.11 0.12 -0.55 7.97 8.09 3ik3A1 TRP 478 HA 0.21 0.08 0.37 -0.75 4.62 4.52 3ik3A1 TRP 478 HB2 0.10 0.12 0.13 -0.04 3.23 3.53 3ik3A1 TRP 478 HB3 0.07 -0.09 0.12 -0.04 3.23 3.29 3ik3A1 TRP 478 HD1 0.04 -0.05 -0.22 -0.04 7.22 6.95 3ik3A1 TRP 478 HE1 0.05 -0.03 -0.05 -0.04 10.20 10.12 3ik3A1 TRP 478 HE3 -0.00 0.13 -0.06 -0.04 7.59 7.62 3ik3A1 TRP 478 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 3ik3A1 TRP 478 HZ3 -0.36 -0.04 -0.38 -0.04 7.13 6.31 3ik3A1 TRP 478 HH2 -0.75 -0.01 -0.01 -0.04 7.19 6.37 3ik3A1 ASN 479 H 0.29 0.06 -0.14 -0.55 8.53 8.20 3ik3A1 ASN 479 HA 0.09 0.15 0.61 -0.75 4.76 4.86 3ik3A1 ASN 479 HB2 0.21 0.05 0.06 -0.04 2.88 3.16 3ik3A1 ASN 479 HB3 0.13 -0.03 0.09 -0.04 2.79 2.95 3ik3A1 ASN 479 HD21 0.07 0.01 -0.02 -0.04 7.03 7.05 3ik3A1 ASN 479 HD22 0.10 0.04 -0.01 -0.04 7.74 7.83 3ik3A1 PRO 480 HA 0.06 0.19 0.36 -0.51 4.44 4.54 3ik3A1 PRO 480 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.20 3ik3A1 PRO 480 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 3ik3A1 PRO 480 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 3ik3A1 PRO 480 HG3 -0.03 0.02 0.06 -0.04 2.03 2.03 3ik3A1 PRO 480 HD2 -0.00 0.05 0.29 -0.04 3.68 3.97 3ik3A1 PRO 480 HD3 -0.12 0.26 0.24 -0.04 3.65 3.99 3ik3A1 SER 481 H 0.04 0.07 -0.26 -0.55 8.46 7.76 3ik3A1 SER 481 HA 0.02 0.08 0.35 -0.75 4.49 4.18 3ik3A1 SER 481 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3ik3A1 SER 481 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 3ik3A1 ASP 482 H 0.06 0.35 -0.46 -0.55 8.40 7.81 3ik3A1 ASP 482 HA 0.03 0.07 0.57 -0.75 4.63 4.54 3ik3A1 ASP 482 HB2 0.09 0.11 0.03 -0.04 2.71 2.90 3ik3A1 ASP 482 HB3 0.06 -0.01 0.09 -0.04 2.70 2.79 3ik3A1 ARG 483 H 0.04 0.34 -0.29 -0.55 8.46 7.99 3ik3A1 ARG 483 HA -0.01 0.24 0.65 -0.75 4.34 4.47 3ik3A1 ARG 483 HB2 0.00 -0.06 0.11 -0.04 1.90 1.92 3ik3A1 ARG 483 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.77 3ik3A1 ARG 483 HG2 0.11 0.07 -0.04 -0.04 1.67 1.77 3ik3A1 ARG 483 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.68 3ik3A1 ARG 483 HD2 0.14 -0.12 0.11 -0.04 3.22 3.31 3ik3A1 ARG 483 HD3 0.25 0.21 0.11 -0.04 3.22 3.75 3ik3A1 PRO 484 HA -0.05 0.03 0.35 -0.51 4.44 4.25 3ik3A1 PRO 484 HB2 -0.08 -0.01 0.03 -0.04 2.28 2.19 3ik3A1 PRO 484 HB3 -0.05 0.02 0.08 -0.04 2.02 2.02 3ik3A1 PRO 484 HG2 -0.11 -0.02 -0.05 -0.04 2.03 1.81 3ik3A1 PRO 484 HG3 -0.08 0.03 -0.00 -0.04 2.03 1.94 3ik3A1 PRO 484 HD2 -0.08 0.16 -0.11 -0.04 3.68 3.60 3ik3A1 PRO 484 HD3 -0.06 0.20 0.08 -0.04 3.65 3.83 3ik3A1 SER 485 H -0.06 0.05 0.18 -0.55 8.46 8.09 3ik3A1 SER 485 HA -0.15 0.23 0.78 -0.75 4.49 4.60 3ik3A1 SER 485 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 3ik3A1 SER 485 HB3 -0.03 0.17 0.15 -0.04 3.93 4.18 3ik3A1 PHE 486 H -0.06 0.23 0.13 -0.55 8.34 8.07 3ik3A1 PHE 486 HA -0.12 0.10 0.49 -0.75 4.62 4.33 3ik3A1 PHE 486 HB2 -0.07 0.03 0.04 -0.04 3.15 3.11 3ik3A1 PHE 486 HB3 -0.12 0.08 -0.12 -0.04 3.06 2.86 3ik3A1 PHE 486 HD2 -0.25 0.00 0.03 -0.04 7.28 7.02 3ik3A1 PHE 486 HE2 -0.36 0.01 -0.01 -0.04 7.38 6.98 3ik3A1 PHE 486 HZ 0.04 0.05 -0.38 -0.04 7.32 6.98 3ik3A1 ALA 487 H 0.08 0.12 -0.11 -0.55 8.40 7.95 3ik3A1 ALA 487 HA 0.11 0.11 0.47 -0.75 4.34 4.28 3ik3A1 ALA 487 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 3ik3A1 GLU 488 H 0.02 0.06 -0.26 -0.55 8.60 7.88 3ik3A1 GLU 488 HA 0.03 0.06 0.37 -0.75 4.29 3.99 3ik3A1 GLU 488 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 3ik3A1 GLU 488 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3ik3A1 GLU 488 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 3ik3A1 GLU 488 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 3ik3A1 ILE 489 H 0.01 0.50 -0.09 -0.55 8.25 8.12 3ik3A1 ILE 489 HA 0.09 0.03 0.39 -0.75 4.18 3.93 3ik3A1 ILE 489 HB 0.02 0.01 0.12 -0.04 1.89 1.99 3ik3A1 ILE 489 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 3ik3A1 ILE 489 HG13 -0.07 0.02 -0.04 -0.04 1.21 1.09 3ik3A1 ILE 489 HG23 0.22 -0.01 -0.13 -0.04 0.93 0.98 3ik3A1 ILE 489 HD13 -0.36 -0.01 -0.19 -0.04 0.88 0.28 3ik3A1 HIS 490 H 0.20 0.81 -0.13 -0.55 8.41 8.74 3ik3A1 HIS 490 HA 0.15 -0.01 0.39 -0.75 4.63 4.41 3ik3A1 HIS 490 HB2 0.04 0.07 -0.08 -0.04 3.26 3.26 3ik3A1 HIS 490 HB3 0.06 0.09 0.16 -0.04 3.20 3.47 3ik3A1 HIS 490 HD2 0.06 0.08 0.04 -0.04 6.97 7.10 3ik3A1 HIS 490 HE1 0.08 0.01 -0.04 -0.04 7.75 7.76 3ik3A1 GLN 491 H 0.09 0.58 -0.10 -0.55 8.47 8.50 3ik3A1 GLN 491 HA -0.11 -0.00 0.41 -0.75 4.36 3.90 3ik3A1 GLN 491 HB2 0.04 -0.00 0.11 -0.04 2.15 2.26 3ik3A1 GLN 491 HB3 0.02 0.11 0.18 -0.04 2.02 2.28 3ik3A1 GLN 491 HG2 -0.02 -0.06 -0.06 -0.04 2.40 2.22 3ik3A1 GLN 491 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 3ik3A1 GLN 491 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.82 3ik3A1 GLN 491 HE22 -0.03 -0.04 -0.37 -0.04 7.69 7.21 3ik3A1 ALA 492 H 0.01 0.57 -0.17 -0.55 8.40 8.26 3ik3A1 ALA 492 HA -0.07 -0.01 0.42 -0.75 4.34 3.92 3ik3A1 ALA 492 HB3 -0.12 0.03 0.10 -0.04 1.41 1.38 3ik3A1 PHE 493 H 0.14 0.60 -0.08 -0.55 8.34 8.44 3ik3A1 PHE 493 HA 0.05 -0.01 0.42 -0.75 4.62 4.33 3ik3A1 PHE 493 HB2 0.07 0.14 0.12 -0.04 3.15 3.44 3ik3A1 PHE 493 HB3 0.08 -0.03 -0.05 -0.04 3.06 3.01 3ik3A1 PHE 493 HD2 0.11 0.08 0.00 -0.04 7.28 7.43 3ik3A1 PHE 493 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.42 3ik3A1 PHE 493 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 3ik3A1 GLU 494 H -0.04 0.77 -0.05 -0.55 8.60 8.74 3ik3A1 GLU 494 HA 0.19 -0.01 0.36 -0.75 4.29 4.07 3ik3A1 GLU 494 HB2 -0.38 0.03 0.10 -0.04 2.09 1.80 3ik3A1 GLU 494 HB3 -0.14 0.11 0.15 -0.04 1.99 2.07 3ik3A1 GLU 494 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 3ik3A1 GLU 494 HG3 0.05 -0.04 -0.17 -0.04 2.34 2.15 3ik3A1 THR 495 H -0.01 0.53 -0.27 -0.55 8.28 7.98 3ik3A1 THR 495 HA -0.00 0.01 0.43 -0.75 4.39 4.07 3ik3A1 THR 495 HB -0.04 0.16 0.19 -0.04 4.32 4.59 3ik3A1 THR 495 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.02 3ik3A1 MET 496 H -0.01 0.52 -0.04 -0.55 8.47 8.40 3ik3A1 MET 496 HA -0.01 -0.01 0.44 -0.75 4.52 4.19 3ik3A1 MET 496 HB2 -0.01 0.11 0.14 -0.04 2.15 2.36 3ik3A1 MET 496 HB3 0.00 -0.08 0.05 -0.04 2.03 1.97 3ik3A1 MET 496 HG2 -0.07 -0.07 0.04 -0.04 2.63 2.48 3ik3A1 MET 496 HG3 -0.13 0.29 0.12 -0.04 2.56 2.80 3ik3A1 MET 496 HE3 -0.71 0.03 -0.21 -0.04 2.10 1.17 3ik3A1 PHE 497 H 0.24 0.72 -0.19 -0.55 8.34 8.56 3ik3A1 PHE 497 HA 0.07 -0.02 0.49 -0.75 4.62 4.40 3ik3A1 PHE 497 HB2 0.15 0.01 -0.07 -0.04 3.15 3.21 3ik3A1 PHE 497 HB3 0.10 0.14 0.16 -0.04 3.06 3.42 3ik3A1 PHE 497 HD2 0.09 0.01 0.03 -0.04 7.28 7.37 3ik3A1 PHE 497 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 3ik3A1 PHE 497 HZ -0.20 0.01 -0.03 -0.04 7.32 7.06 3ik3A1 GLN 498 H -0.01 0.61 -0.10 -0.55 8.47 8.43 3ik3A1 GLN 498 HA -0.48 0.00 0.43 -0.75 4.36 3.56 3ik3A1 GLN 498 HB2 -0.06 0.14 0.21 -0.04 2.15 2.40 3ik3A1 GLN 498 HB3 -0.10 -0.06 0.03 -0.04 2.02 1.85 3ik3A1 GLN 498 HG2 0.02 0.26 0.13 -0.04 2.40 2.77 3ik3A1 GLN 498 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.31 3ik3A1 GLN 498 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 3ik3A1 GLN 498 HE22 0.13 0.02 0.00 -0.04 7.69 7.80 3ik3A1 GLU 499 H -0.06 0.56 -0.09 -0.55 8.60 8.46 3ik3A1 GLU 499 HA -0.06 0.03 0.49 -0.75 4.29 3.99 3ik3A1 GLU 499 HB2 -0.04 0.02 0.12 -0.04 2.09 2.16 3ik3A1 GLU 499 HB3 -0.03 0.08 0.19 -0.04 1.99 2.18 3ik3A1 GLU 499 HG2 -0.03 -0.02 -0.23 -0.04 2.34 2.02 3ik3A1 GLU 499 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 3ik3A1 SER 500 H -0.04 0.58 -0.15 -0.55 8.46 8.30 3ik3A1 SER 500 HA -0.02 -0.02 0.37 -0.75 4.49 4.07 3ik3A1 SER 500 HB2 0.05 0.10 0.17 -0.04 3.95 4.22 3ik3A1 SER 500 HB3 0.06 0.11 0.22 -0.04 3.93 4.28 3ik3A1 SER 501 H -0.24 0.75 -0.10 -0.55 8.46 8.33 3ik3A1 SER 501 HA -0.10 -0.06 0.39 -0.75 4.49 3.97 3ik3A1 SER 501 HB2 -0.72 0.09 0.13 -0.04 3.95 3.41 3ik3A1 SER 501 HB3 -0.40 0.09 0.13 -0.04 3.93 3.71 3ik3A1 ILE 502 H -0.13 0.54 -0.19 -0.55 8.25 7.92 3ik3A1 ILE 502 HA -0.07 -0.00 0.49 -0.75 4.18 3.84 3ik3A1 ILE 502 HB -0.06 0.18 0.21 -0.04 1.89 2.18 3ik3A1 ILE 502 HG12 -0.06 -0.06 0.06 -0.04 1.49 1.40 3ik3A1 ILE 502 HG13 -0.09 0.10 0.10 -0.04 1.21 1.28 3ik3A1 ILE 502 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3ik3A1 ILE 502 HD13 -0.05 -0.02 0.01 -0.04 0.88 0.77 3ik3A1 SER 503 H -0.04 0.44 -0.11 -0.55 8.46 8.20 3ik3A1 SER 503 HA -0.02 0.02 0.51 -0.75 4.49 4.24 3ik3A1 SER 503 HB2 -0.02 0.07 0.17 -0.04 3.95 4.13 3ik3A1 SER 503 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 3ik3A1 ASP 504 H -0.03 0.62 -0.02 -0.55 8.40 8.43 3ik3A1 ASP 504 HA -0.00 -0.01 0.43 -0.75 4.63 4.28 3ik3A1 ASP 504 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 3ik3A1 ASP 504 HB3 -0.02 0.12 0.17 -0.04 2.70 2.94 3ik3A1 GLU 505 H -0.03 0.64 -0.09 -0.55 8.60 8.57 3ik3A1 GLU 505 HA -0.01 0.01 0.44 -0.75 4.29 3.97 3ik3A1 GLU 505 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 3ik3A1 GLU 505 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.93 3ik3A1 GLU 505 HG2 -0.04 0.07 0.08 -0.04 2.34 2.41 3ik3A1 GLU 505 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 3ik3A1 VAL 506 H -0.02 0.42 -0.19 -0.55 8.24 7.90 3ik3A1 VAL 506 HA -0.01 0.04 0.50 -0.75 4.13 3.91 3ik3A1 VAL 506 HB -0.01 0.14 0.20 -0.04 2.12 2.41 3ik3A1 VAL 506 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3ik3A1 VAL 506 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 3ik3A1 GLU 507 H -0.01 0.47 -0.09 -0.55 8.60 8.42 3ik3A1 GLU 507 HA -0.00 0.04 0.44 -0.75 4.29 4.01 3ik3A1 GLU 507 HB2 -0.00 0.09 0.17 -0.04 2.09 2.30 3ik3A1 GLU 507 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 3ik3A1 GLU 507 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 3ik3A1 GLU 507 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 3ik3A1 LYS 508 H -0.00 0.50 -0.09 -0.55 8.42 8.28 3ik3A1 LYS 508 HA 0.00 -0.00 0.48 -0.75 4.32 4.04 3ik3A1 LYS 508 HB2 -0.00 0.09 0.20 -0.04 1.87 2.11 3ik3A1 LYS 508 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 3ik3A1 LYS 508 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 3ik3A1 LYS 508 HG3 0.01 0.05 0.10 -0.04 1.46 1.57 3ik3A1 LYS 508 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 3ik3A1 LYS 508 HD3 0.01 0.00 -0.09 -0.04 1.68 1.56 3ik3A1 LYS 508 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 3ik3A1 LYS 508 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3ik3A1 GLU 509 H -0.00 0.55 -0.14 -0.55 8.60 8.46 3ik3A1 GLU 509 HA -0.00 -0.01 0.45 -0.75 4.29 3.97 3ik3A1 GLU 509 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 3ik3A1 GLU 509 HB3 -0.01 0.04 0.20 -0.04 1.99 2.19 3ik3A1 GLU 509 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.21 3ik3A1 GLU 509 HG3 -0.00 0.05 -0.24 -0.04 2.34 2.10 3ik3A1 LEU 510 H -0.00 0.46 -0.19 -0.55 8.37 8.09 3ik3A1 LEU 510 HA -0.00 -0.00 0.50 -0.75 4.35 4.10 3ik3A1 LEU 510 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 3ik3A1 LEU 510 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.53 3ik3A1 LEU 510 HG -0.00 0.54 0.18 -0.04 1.64 2.32 3ik3A1 LEU 510 HD13 -0.00 -0.05 -0.00 -0.04 0.93 0.83 3ik3A1 LEU 510 HD23 -0.00 -0.05 -0.01 -0.04 0.89 0.78 3ik3A1 GLY 511 H -0.00 0.40 -0.15 -0.55 8.43 8.13 3ik3A1 GLY 511 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 3ik3A1 GLY 511 HA3 0.00 -0.08 0.31 -0.51 4.01 3.73 3ik3A1 LYS 512 H 0.00 0.58 -0.04 -0.55 8.42 8.41 3ik3A1 LYS 512 HA 0.00 -0.08 0.59 -0.75 4.32 4.08 3ik3A1 LYS 512 HB2 0.00 0.09 0.23 -0.04 1.87 2.15 3ik3A1 LYS 512 HB3 0.00 -0.10 0.08 -0.04 1.79 1.73 3ik3A1 LYS 512 HG2 0.00 -0.08 0.04 -0.04 1.46 1.38 3ik3A1 LYS 512 HG3 0.00 0.31 0.10 -0.04 1.46 1.83 3ik3A1 LYS 512 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3ik3A1 LYS 512 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 3ik3A1 LYS 512 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 3ik3A1 LYS 512 HE3 0.00 -0.01 -0.11 -0.04 2.99 2.84 3ik3A1 ARG 513 H 0.00 0.18 0.13 -0.55 8.46 8.22 3ik3A1 ARG 513 HA 0.00 -0.09 0.14 -0.75 4.34 3.64 3ik3A1 ARG 513 HB2 -0.00 0.38 0.46 -0.04 1.90 2.70 3ik3A1 ARG 513 HB3 -0.00 -0.15 0.15 -0.04 1.80 1.76 3ik3A1 ARG 513 HG2 -0.00 -0.16 -0.08 -0.04 1.67 1.39 3ik3A1 ARG 513 HG3 -0.00 0.04 -0.52 -0.04 1.67 1.15 3ik3A1 ARG 513 HD2 -0.00 0.12 0.09 -0.04 3.22 3.38 3ik3A1 ARG 513 HD3 -0.00 -0.13 0.03 -0.04 3.22 3.08