============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 1 0.900 25.165 71.386 4.748 -99.200 -91.000 PHE 12 1.000 11.712 56.198 18.413 -99.200 -91.000 PHE 29 1.000 34.948 58.379 22.015 -99.200 -91.000 PHE 35 1.000 34.018 53.673 18.029 -99.200 -91.000 PHE 46 1.000 25.999 57.676 18.273 -99.200 -91.000 TRP 54 1.040 31.842 66.217 9.913 -99.200 -91.000 TRP6 54 1.020 33.643 65.683 8.508 -99.200 -91.000 HIS 55 0.900 32.258 68.872 6.849 -99.200 -91.000 PHE 67 1.000 21.504 53.823 15.722 -99.200 -91.000 PHE 71 1.000 17.839 51.489 20.410 -99.200 -91.000 TYR 74 0.840 23.958 44.554 20.728 -99.200 -91.000 PHE 78 1.000 12.944 52.153 22.846 -99.200 -91.000 TYR 81 0.840 7.909 48.871 11.236 -99.200 -91.000 PHE 89 1.000 17.220 56.340 20.200 -99.200 -91.000 HIS 98 0.900 29.405 53.433 31.035 -99.200 -91.000 TRP 115 1.040 33.930 61.693 40.385 -99.200 -91.000 TRP6 115 1.020 31.972 61.632 39.073 -99.200 -91.000 TYR 118 0.840 30.066 56.403 38.059 -99.200 -91.000 PHE 130 1.000 26.543 62.731 26.930 -99.200 -91.000 TYR 145 0.840 21.831 60.800 61.351 -99.200 -91.000 PHE 150 1.000 27.661 63.439 48.589 -99.200 -91.000 PHE 153 1.000 23.634 64.909 37.277 -99.200 -91.000 PHE 170 1.000 18.346 73.192 36.886 -99.200 -91.000 PHE 173 1.000 16.429 67.519 40.408 -99.200 -91.000 PHE 205 1.000 26.383 72.341 38.512 -99.200 -91.000 HIS 212 0.900 12.549 63.451 31.011 -99.200 -91.000 PHE 216 1.000 5.517 62.329 31.202 -99.200 -91.000 PHE 232 1.000 13.653 76.183 26.160 -99.200 -91.000 PHE 242 1.000 19.071 76.526 40.972 -99.200 -91.000 TYR 248 0.840 25.986 73.426 32.322 -99.200 -91.000 TYR 251 0.840 24.756 70.669 22.527 -99.200 -91.000 HIS 256 0.900 5.344 64.203 22.032 -99.200 -91.000 HIS 261 0.900 -2.281 57.715 25.783 -99.200 -91.000 TYR 262 0.840 -2.469 61.437 19.760 -99.200 -91.000 HIS 264 0.900 7.246 64.329 13.341 -99.200 -91.000 TYR 265 0.840 9.761 62.831 20.726 -99.200 -91.000 TRP 275 1.040 19.914 78.234 17.392 -99.200 -91.000 TRP6 275 1.020 19.651 76.488 18.990 -99.200 -91.000 HIS 276 0.900 20.786 75.139 9.828 -99.200 -91.000 TYR 278 0.840 19.148 69.272 11.837 -99.200 -91.000 TYR 297 0.840 9.940 64.590 26.828 -99.200 -91.000 PHE 300 1.000 20.459 66.389 23.817 -99.200 -91.000 TYR 301 0.840 20.489 74.617 28.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3tG1 HIS 211 HA -0.15 -0.11 0.17 -0.75 4.63 3.78 3i3tG1 HIS 211 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.20 3i3tG1 HIS 211 HB3 -0.04 0.11 -0.06 -0.04 3.20 3.16 3i3tG1 HIS 211 HD2 -0.18 0.02 0.04 -0.04 6.97 6.80 3i3tG1 HIS 211 HE1 -0.08 -0.06 0.01 -0.04 7.75 7.57 3i3tG1 VAL 212 H 0.17 0.28 0.12 -0.55 8.24 8.27 3i3tG1 VAL 212 HA 0.07 0.08 0.57 -0.75 4.13 4.08 3i3tG1 VAL 212 HB -0.01 0.01 -0.18 -0.04 2.12 1.90 3i3tG1 VAL 212 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 3i3tG1 VAL 212 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 3i3tG1 GLY 213 H 0.07 0.15 0.03 -0.55 8.43 8.13 3i3tG1 GLY 213 HA2 0.17 0.18 0.74 -0.51 4.01 4.59 3i3tG1 GLY 213 HA3 0.11 0.06 0.18 -0.51 4.01 3.85 3i3tG1 LEU 214 H 0.05 0.42 -0.00 -0.55 8.37 8.30 3i3tG1 LEU 214 HA 0.01 0.32 0.89 -0.75 4.35 4.81 3i3tG1 LEU 214 HB2 -0.02 -0.12 -0.02 -0.04 1.64 1.44 3i3tG1 LEU 214 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.58 3i3tG1 LEU 214 HG -0.04 0.07 -0.40 -0.04 1.64 1.23 3i3tG1 LEU 214 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3i3tG1 LEU 214 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 3i3tG1 ARG 215 H 0.01 0.46 0.21 -0.55 8.46 8.58 3i3tG1 ARG 215 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 3i3tG1 ARG 215 HB2 0.02 -0.06 0.14 -0.04 1.90 1.96 3i3tG1 ARG 215 HB3 0.03 0.07 -0.06 -0.04 1.80 1.80 3i3tG1 ARG 215 HG2 0.02 0.01 -0.16 -0.04 1.67 1.51 3i3tG1 ARG 215 HG3 0.02 -0.01 -0.14 -0.04 1.67 1.50 3i3tG1 ARG 215 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 3i3tG1 ARG 215 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 3i3tG1 ASN 216 H 0.04 0.13 0.23 -0.55 8.53 8.38 3i3tG1 ASN 216 HA 0.01 0.08 0.74 -0.75 4.76 4.83 3i3tG1 ASN 216 HB2 0.06 0.05 0.17 -0.04 2.88 3.12 3i3tG1 ASN 216 HB3 0.05 0.07 0.13 -0.04 2.79 3.00 3i3tG1 ASN 216 HD21 0.10 -0.12 0.09 -0.04 7.03 7.06 3i3tG1 ASN 216 HD22 0.12 0.12 0.07 -0.04 7.74 8.01 3i3tG1 LEU 217 H 0.02 0.07 0.02 -0.55 8.37 7.92 3i3tG1 LEU 217 HA 0.08 0.26 0.91 -0.75 4.35 4.85 3i3tG1 LEU 217 HB2 0.03 0.05 -0.01 -0.04 1.64 1.66 3i3tG1 LEU 217 HB3 0.09 0.06 0.14 -0.04 1.64 1.89 3i3tG1 LEU 217 HG 0.02 0.01 -0.35 -0.04 1.64 1.28 3i3tG1 LEU 217 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.74 3i3tG1 LEU 217 HD23 0.05 0.03 -0.14 -0.04 0.89 0.78 3i3tG1 GLY 218 H 0.10 -0.07 -0.10 -0.55 8.43 7.82 3i3tG1 GLY 218 HA2 0.16 0.01 0.38 -0.51 4.01 4.04 3i3tG1 GLY 218 HA3 0.42 0.32 0.94 -0.51 4.01 5.18 3i3tG1 ASN 219 H 0.12 0.06 0.16 -0.55 8.53 8.32 3i3tG1 ASN 219 HA 0.14 -0.04 0.40 -0.75 4.76 4.51 3i3tG1 ASN 219 HB2 0.21 0.44 -0.28 -0.04 2.88 3.21 3i3tG1 ASN 219 HB3 0.23 -0.07 0.13 -0.04 2.79 3.04 3i3tG1 ASN 219 HD21 0.10 -0.07 0.05 -0.04 7.03 7.08 3i3tG1 ASN 219 HD22 0.15 0.58 0.08 -0.04 7.74 8.51 3i3tG1 THR 220 H 0.00 -0.05 -0.16 -0.55 8.28 7.52 3i3tG1 THR 220 HA -0.53 0.41 0.84 -0.75 4.39 4.36 3i3tG1 THR 220 HB -0.37 0.01 0.13 -0.04 4.32 4.05 3i3tG1 THR 220 HG23 -0.06 0.09 -0.24 -0.04 1.22 0.97 3i3tG1 CYS 221 H -0.03 0.17 -0.35 -0.55 8.50 7.74 3i3tG1 CYS 221 HA -0.13 0.11 0.49 -0.75 4.58 4.30 3i3tG1 CYS 221 HB2 -0.30 0.24 0.21 -0.04 2.97 3.07 3i3tG1 CYS 221 HB3 -0.10 0.01 0.18 -0.04 2.97 3.03 3i3tG1 PHE 222 H 0.04 0.21 -0.18 -0.55 8.34 7.86 3i3tG1 PHE 222 HA -0.31 0.05 0.39 -0.75 4.62 3.99 3i3tG1 PHE 222 HB2 -0.20 -0.05 -0.22 -0.04 3.15 2.64 3i3tG1 PHE 222 HB3 0.13 0.08 0.02 -0.04 3.06 3.26 3i3tG1 PHE 222 HD2 -0.14 -0.04 -0.24 -0.04 7.28 6.81 3i3tG1 PHE 222 HE2 -0.03 0.18 -0.05 -0.04 7.38 7.45 3i3tG1 PHE 222 HZ 0.09 0.15 -0.09 -0.04 7.32 7.43 3i3tG1 LEU 223 H -1.19 0.21 -0.56 -0.55 8.37 6.28 3i3tG1 LEU 223 HA -1.12 0.08 0.47 -0.75 4.35 3.02 3i3tG1 LEU 223 HB2 -1.22 0.02 -0.02 -0.04 1.64 0.38 3i3tG1 LEU 223 HB3 -0.74 0.15 0.06 -0.04 1.64 1.08 3i3tG1 LEU 223 HG -0.40 -0.03 -0.04 -0.04 1.64 1.13 3i3tG1 LEU 223 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 3i3tG1 LEU 223 HD23 -0.06 -0.00 -0.23 -0.04 0.89 0.56 3i3tG1 ASN 224 H -0.34 0.26 -0.06 -0.55 8.53 7.85 3i3tG1 ASN 224 HA -0.13 0.08 0.51 -0.75 4.76 4.47 3i3tG1 ASN 224 HB2 -0.10 -0.07 0.25 -0.04 2.88 2.92 3i3tG1 ASN 224 HB3 -0.04 0.02 0.03 -0.04 2.79 2.76 3i3tG1 ASN 224 HD21 -0.03 0.48 -0.43 -0.04 7.03 7.01 3i3tG1 ASN 224 HD22 -0.01 -0.15 -0.15 -0.04 7.74 7.38 3i3tG1 ALA 225 H -0.08 0.64 0.01 -0.55 8.40 8.42 3i3tG1 ALA 225 HA 0.00 0.04 0.26 -0.75 4.34 3.89 3i3tG1 ALA 225 HB3 0.04 0.00 -0.13 -0.04 1.41 1.29 3i3tG1 VAL 226 H -0.05 0.25 -0.52 -0.55 8.24 7.37 3i3tG1 VAL 226 HA 0.08 0.09 0.57 -0.75 4.13 4.11 3i3tG1 VAL 226 HB 0.33 0.07 0.12 -0.04 2.12 2.60 3i3tG1 VAL 226 HG13 0.29 -0.01 -0.20 -0.04 0.97 1.01 3i3tG1 VAL 226 HG23 0.22 0.01 -0.02 -0.04 0.95 1.12 3i3tG1 LEU 227 H 0.04 0.51 -0.02 -0.55 8.37 8.35 3i3tG1 LEU 227 HA 0.07 -0.03 0.41 -0.75 4.35 4.06 3i3tG1 LEU 227 HB2 -0.10 0.19 0.16 -0.04 1.64 1.85 3i3tG1 LEU 227 HB3 -0.15 0.02 -0.12 -0.04 1.64 1.35 3i3tG1 LEU 227 HG -0.31 -0.02 -0.03 -0.04 1.64 1.24 3i3tG1 LEU 227 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.99 3i3tG1 LEU 227 HD23 -0.24 0.02 -0.07 -0.04 0.89 0.56 3i3tG1 GLN 228 H -0.11 0.44 -0.33 -0.55 8.47 7.92 3i3tG1 GLN 228 HA -0.25 0.08 0.30 -0.75 4.36 3.74 3i3tG1 GLN 228 HB2 -0.19 0.03 0.02 -0.04 2.15 1.97 3i3tG1 GLN 228 HB3 -0.61 0.03 -0.05 -0.04 2.02 1.35 3i3tG1 GLN 228 HG2 -0.16 0.06 -0.04 -0.04 2.40 2.21 3i3tG1 GLN 228 HG3 -0.16 -0.10 -0.08 -0.04 2.39 2.01 3i3tG1 GLN 228 HE21 0.02 0.53 0.17 -0.04 6.97 7.65 3i3tG1 GLN 228 HE22 0.05 -0.18 0.00 -0.04 7.69 7.53 3i3tG1 CYS 229 H -0.17 0.38 -0.21 -0.55 8.50 7.96 3i3tG1 CYS 229 HA -0.31 0.07 0.49 -0.75 4.58 4.08 3i3tG1 CYS 229 HB2 -0.46 0.12 0.11 -0.04 2.97 2.69 3i3tG1 CYS 229 HB3 -1.68 -0.05 -0.08 -0.04 2.97 1.12 3i3tG1 LEU 230 H -0.05 0.48 -0.15 -0.55 8.37 8.10 3i3tG1 LEU 230 HA 0.15 0.06 0.53 -0.75 4.35 4.34 3i3tG1 LEU 230 HB2 0.22 0.07 0.08 -0.04 1.64 1.97 3i3tG1 LEU 230 HB3 0.39 -0.04 -0.03 -0.04 1.64 1.91 3i3tG1 LEU 230 HG 0.15 0.07 -0.09 -0.04 1.64 1.73 3i3tG1 LEU 230 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 3i3tG1 LEU 230 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.02 3i3tG1 SER 231 H -0.05 0.75 -0.04 -0.55 8.46 8.57 3i3tG1 SER 231 HA -0.02 -0.02 0.38 -0.75 4.49 4.07 3i3tG1 SER 231 HB2 -0.11 -0.09 0.03 -0.04 3.95 3.73 3i3tG1 SER 231 HB3 -0.12 0.16 0.10 -0.04 3.93 4.02 3i3tG1 SER 232 H -0.04 0.27 -0.52 -0.55 8.46 7.63 3i3tG1 SER 232 HA 0.04 0.08 0.55 -0.75 4.49 4.41 3i3tG1 SER 232 HB2 0.09 0.02 0.01 -0.04 3.95 4.03 3i3tG1 SER 232 HB3 0.10 0.05 0.17 -0.04 3.93 4.21 3i3tG1 THR 233 H 0.11 0.43 -0.65 -0.55 8.28 7.62 3i3tG1 THR 233 HA -0.12 0.07 0.65 -0.75 4.39 4.25 3i3tG1 THR 233 HB 0.21 -0.00 0.27 -0.04 4.32 4.76 3i3tG1 THR 233 HG23 0.17 -0.05 -0.03 -0.04 1.22 1.27 3i3tG1 ARG 234 H -0.13 0.30 0.14 -0.55 8.46 8.22 3i3tG1 ARG 234 HA 0.00 0.06 0.14 -0.75 4.34 3.79 3i3tG1 ARG 234 HB2 -0.07 0.03 0.14 -0.04 1.90 1.95 3i3tG1 ARG 234 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.68 3i3tG1 ARG 234 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 3i3tG1 ARG 234 HG3 -0.01 0.15 0.02 -0.04 1.67 1.79 3i3tG1 ARG 234 HD2 -0.07 -0.02 0.07 -0.04 3.22 3.15 3i3tG1 ARG 234 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.14 3i3tG1 PRO 235 HA 0.01 0.06 0.52 -0.51 4.44 4.52 3i3tG1 PRO 235 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 3i3tG1 PRO 235 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 3i3tG1 PRO 235 HG2 -0.08 0.04 -0.00 -0.04 2.03 1.94 3i3tG1 PRO 235 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 3i3tG1 PRO 235 HD2 -0.10 0.05 -0.05 -0.04 3.68 3.55 3i3tG1 PRO 235 HD3 -0.07 0.13 0.08 -0.04 3.65 3.75 3i3tG1 LEU 236 H 0.04 0.34 -0.33 -0.55 8.37 7.88 3i3tG1 LEU 236 HA 0.12 -0.03 0.28 -0.75 4.35 3.97 3i3tG1 LEU 236 HB2 0.12 -0.06 0.04 -0.04 1.64 1.69 3i3tG1 LEU 236 HB3 0.19 0.25 0.13 -0.04 1.64 2.17 3i3tG1 LEU 236 HG 0.38 0.01 -0.18 -0.04 1.64 1.81 3i3tG1 LEU 236 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.97 3i3tG1 LEU 236 HD23 0.35 -0.00 -0.04 -0.04 0.89 1.16 3i3tG1 ARG 237 H 0.07 0.62 -0.02 -0.55 8.46 8.57 3i3tG1 ARG 237 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 3i3tG1 ARG 237 HB2 0.03 0.19 -0.02 -0.04 1.90 2.06 3i3tG1 ARG 237 HB3 0.00 -0.05 0.05 -0.04 1.80 1.75 3i3tG1 ARG 237 HG2 -0.13 -0.12 -0.10 -0.04 1.67 1.28 3i3tG1 ARG 237 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3i3tG1 ARG 237 HD2 0.21 -0.01 -0.03 -0.04 3.22 3.35 3i3tG1 ARG 237 HD3 0.09 0.29 0.02 -0.04 3.22 3.59 3i3tG1 ASP 238 H -0.01 0.54 -0.08 -0.55 8.40 8.31 3i3tG1 ASP 238 HA -0.16 -0.01 0.41 -0.75 4.63 4.11 3i3tG1 ASP 238 HB2 0.01 0.13 0.11 -0.04 2.71 2.91 3i3tG1 ASP 238 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.51 3i3tG1 PHE 239 H 0.18 0.58 -0.13 -0.55 8.34 8.42 3i3tG1 PHE 239 HA -0.01 -0.05 0.42 -0.75 4.62 4.23 3i3tG1 PHE 239 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 3i3tG1 PHE 239 HB3 0.08 0.19 0.16 -0.04 3.06 3.46 3i3tG1 PHE 239 HD2 0.11 0.06 -0.06 -0.04 7.28 7.35 3i3tG1 PHE 239 HE2 0.13 0.04 -0.08 -0.04 7.38 7.43 3i3tG1 PHE 239 HZ 0.13 0.09 -0.04 -0.04 7.32 7.47 3i3tG1 CYS 240 H 0.16 0.53 -0.40 -0.55 8.50 8.25 3i3tG1 CYS 240 HA 0.25 -0.07 0.27 -0.75 4.58 4.28 3i3tG1 CYS 240 HB2 0.07 0.22 0.23 -0.04 2.97 3.45 3i3tG1 CYS 240 HB3 0.08 -0.05 0.05 -0.04 2.97 3.01 3i3tG1 LEU 241 H -0.13 0.65 0.16 -0.55 8.37 8.50 3i3tG1 LEU 241 HA -0.18 0.02 0.41 -0.75 4.35 3.84 3i3tG1 LEU 241 HB2 -0.36 0.05 0.13 -0.04 1.64 1.41 3i3tG1 LEU 241 HB3 -0.48 -0.04 -0.04 -0.04 1.64 1.05 3i3tG1 LEU 241 HG -0.33 0.03 -0.02 -0.04 1.64 1.29 3i3tG1 LEU 241 HD13 -1.33 -0.01 -0.06 -0.04 0.93 -0.50 3i3tG1 LEU 241 HD23 -0.32 -0.00 0.04 -0.04 0.89 0.57 3i3tG1 ARG 242 H -0.19 0.58 -0.26 -0.55 8.46 8.03 3i3tG1 ARG 242 HA -0.19 0.05 0.49 -0.75 4.34 3.94 3i3tG1 ARG 242 HB2 -0.20 0.06 0.01 -0.04 1.90 1.74 3i3tG1 ARG 242 HB3 -0.17 -0.07 0.07 -0.04 1.80 1.59 3i3tG1 ARG 242 HG2 -0.14 -0.05 -0.01 -0.04 1.67 1.43 3i3tG1 ARG 242 HG3 -0.17 0.05 0.04 -0.04 1.67 1.55 3i3tG1 ARG 242 HD2 -0.07 -0.05 -0.05 -0.04 3.22 3.00 3i3tG1 ARG 242 HD3 -0.06 -0.03 -0.23 -0.04 3.22 2.86 3i3tG1 ARG 243 H -0.28 0.41 -0.45 -0.55 8.46 7.59 3i3tG1 ARG 243 HA -0.90 0.03 0.38 -0.75 4.34 3.09 3i3tG1 ARG 243 HB2 -0.35 0.07 0.02 -0.04 1.90 1.60 3i3tG1 ARG 243 HB3 -0.63 -0.11 0.17 -0.04 1.80 1.19 3i3tG1 ARG 243 HG2 -0.21 0.24 -0.15 -0.04 1.67 1.51 3i3tG1 ARG 243 HG3 -0.18 0.02 -0.21 -0.04 1.67 1.26 3i3tG1 ARG 243 HD2 -0.11 -0.07 -0.01 -0.04 3.22 2.99 3i3tG1 ARG 243 HD3 -0.08 -0.04 0.04 -0.04 3.22 3.09 3i3tG1 ASP 244 H -0.55 0.37 -0.22 -0.55 8.40 7.46 3i3tG1 ASP 244 HA -0.32 0.08 0.37 -0.75 4.63 4.01 3i3tG1 ASP 244 HB2 -0.79 0.04 0.07 -0.04 2.71 1.99 3i3tG1 ASP 244 HB3 -0.22 -0.03 -0.01 -0.04 2.70 2.39 3i3tG1 PHE 245 H -1.04 0.13 -0.48 -0.55 8.34 6.39 3i3tG1 PHE 245 HA 0.00 0.07 0.51 -0.75 4.62 4.45 3i3tG1 PHE 245 HB2 0.08 0.08 0.00 -0.04 3.15 3.27 3i3tG1 PHE 245 HB3 0.10 -0.05 0.02 -0.04 3.06 3.09 3i3tG1 PHE 245 HD2 -0.10 0.04 -0.21 -0.04 7.28 6.97 3i3tG1 PHE 245 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 3i3tG1 PHE 245 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 3i3tG1 ARG 246 H -0.74 0.35 -0.22 -0.55 8.46 7.30 3i3tG1 ARG 246 HA 0.05 0.05 0.33 -0.75 4.34 4.02 3i3tG1 ARG 246 HB2 -0.37 0.37 0.20 -0.04 1.90 2.06 3i3tG1 ARG 246 HB3 -0.13 -0.03 0.00 -0.04 1.80 1.60 3i3tG1 ARG 246 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.56 3i3tG1 ARG 246 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 3i3tG1 ARG 246 HD2 0.06 -0.05 0.00 -0.04 3.22 3.19 3i3tG1 ARG 246 HD3 -0.56 0.05 0.08 -0.04 3.22 2.75 3i3tG1 GLN 247 H -0.10 0.29 -0.48 -0.55 8.47 7.64 3i3tG1 GLN 247 HA -0.03 0.17 0.64 -0.75 4.36 4.39 3i3tG1 GLN 247 HB2 -0.06 0.04 -0.01 -0.04 2.15 2.08 3i3tG1 GLN 247 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 3i3tG1 GLN 247 HG2 -0.11 -0.03 -0.12 -0.04 2.40 2.10 3i3tG1 GLN 247 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 3i3tG1 GLN 247 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 3i3tG1 GLN 247 HE22 -0.08 0.00 -0.11 -0.04 7.69 7.46 3i3tG1 GLU 248 H 0.03 0.26 -0.06 -0.55 8.60 8.28 3i3tG1 GLU 248 HA 0.05 -0.01 0.61 -0.75 4.29 4.19 3i3tG1 GLU 248 HB2 0.13 0.24 0.06 -0.04 2.09 2.48 3i3tG1 GLU 248 HB3 0.10 -0.03 0.09 -0.04 1.99 2.11 3i3tG1 GLU 248 HG2 0.18 0.20 0.22 -0.04 2.34 2.90 3i3tG1 GLU 248 HG3 0.42 -0.13 0.09 -0.04 2.34 2.68 3i3tG1 VAL 249 H 0.03 0.13 -0.43 -0.55 8.24 7.42 3i3tG1 VAL 249 HA 0.01 0.01 0.13 -0.75 4.13 3.53 3i3tG1 VAL 249 HB -0.00 0.25 0.20 -0.04 2.12 2.53 3i3tG1 VAL 249 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 3i3tG1 VAL 249 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 3i3tG1 GLN 256 HA -0.08 -0.03 0.25 -0.75 4.36 3.74 3i3tG1 GLN 256 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 3i3tG1 GLN 256 HB3 -0.06 -0.15 0.14 -0.04 2.02 1.91 3i3tG1 GLN 256 HG2 -0.02 0.07 0.69 -0.04 2.40 3.09 3i3tG1 GLN 256 HG3 0.02 0.03 4.58 -0.04 2.39 6.97 3i3tG1 GLN 256 HE21 0.19 0.19 -0.12 -0.04 6.97 7.19 3i3tG1 GLN 256 HE22 0.07 0.45 0.32 -0.04 7.69 8.48 3i3tG1 GLU 257 H -0.05 0.21 0.13 -0.55 8.60 8.35 3i3tG1 GLU 257 HA 0.05 0.09 0.27 -0.75 4.29 3.93 3i3tG1 GLU 257 HB2 0.10 0.09 0.14 -0.04 2.09 2.37 3i3tG1 GLU 257 HB3 0.15 -0.00 0.10 -0.04 1.99 2.19 3i3tG1 GLU 257 HG2 0.12 -0.07 -0.06 -0.04 2.34 2.29 3i3tG1 GLU 257 HG3 0.09 0.02 0.04 -0.04 2.34 2.45 3i3tG1 LEU 258 H -0.17 0.16 -0.08 -0.55 8.37 7.73 3i3tG1 LEU 258 HA 0.11 0.06 0.33 -0.75 4.35 4.10 3i3tG1 LEU 258 HB2 -0.03 0.06 -0.05 -0.04 1.64 1.59 3i3tG1 LEU 258 HB3 -0.16 0.04 -0.02 -0.04 1.64 1.46 3i3tG1 LEU 258 HG 0.14 -0.02 -0.20 -0.04 1.64 1.52 3i3tG1 LEU 258 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 3i3tG1 LEU 258 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 3i3tG1 THR 259 H -0.12 0.13 -0.27 -0.55 8.28 7.46 3i3tG1 THR 259 HA -0.05 0.00 0.62 -0.75 4.39 4.21 3i3tG1 THR 259 HB -0.52 0.17 -0.01 -0.04 4.32 3.92 3i3tG1 THR 259 HG23 -0.79 0.00 -0.03 -0.04 1.22 0.35 3i3tG1 GLU 260 H -0.05 0.51 -0.24 -0.55 8.60 8.27 3i3tG1 GLU 260 HA 0.15 0.03 0.35 -0.75 4.29 4.07 3i3tG1 GLU 260 HB2 0.06 0.20 0.18 -0.04 2.09 2.49 3i3tG1 GLU 260 HB3 0.09 -0.05 0.10 -0.04 1.99 2.10 3i3tG1 GLU 260 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.38 3i3tG1 GLU 260 HG3 0.11 -0.05 0.00 -0.04 2.34 2.37 3i3tG1 ALA 261 H 0.13 0.49 -0.07 -0.55 8.40 8.40 3i3tG1 ALA 261 HA 0.15 -0.01 0.11 -0.75 4.34 3.84 3i3tG1 ALA 261 HB3 0.26 -0.02 0.04 -0.04 1.41 1.65 3i3tG1 PHE 262 H 0.36 0.62 -0.17 -0.55 8.34 8.59 3i3tG1 PHE 262 HA -0.21 -0.05 0.54 -0.75 4.62 4.15 3i3tG1 PHE 262 HB2 0.19 0.02 0.10 -0.04 3.15 3.42 3i3tG1 PHE 262 HB3 0.01 0.03 0.22 -0.04 3.06 3.28 3i3tG1 PHE 262 HD2 -0.11 -0.01 -0.04 -0.04 7.28 7.07 3i3tG1 PHE 262 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 3i3tG1 PHE 262 HZ 0.03 0.02 -0.14 -0.04 7.32 7.18 3i3tG1 ALA 263 H 0.24 0.41 0.05 -0.55 8.40 8.56 3i3tG1 ALA 263 HA -0.02 -0.06 0.40 -0.75 4.34 3.90 3i3tG1 ALA 263 HB3 0.22 0.09 0.13 -0.04 1.41 1.81 3i3tG1 ASP 264 H 0.03 0.37 -0.30 -0.55 8.40 7.95 3i3tG1 ASP 264 HA -0.04 0.22 1.21 -0.75 4.63 5.27 3i3tG1 ASP 264 HB2 0.01 -0.07 0.13 -0.04 2.71 2.75 3i3tG1 ASP 264 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 3i3tG1 VAL 265 H -0.13 0.60 0.03 -0.55 8.24 8.19 3i3tG1 VAL 265 HA -0.08 0.03 0.78 -0.75 4.13 4.11 3i3tG1 VAL 265 HB -0.44 0.06 0.14 -0.04 2.12 1.84 3i3tG1 VAL 265 HG13 -0.17 -0.02 -0.15 -0.04 0.97 0.58 3i3tG1 VAL 265 HG23 -0.16 0.06 0.09 -0.04 0.95 0.89 3i3tG1 ILE 266 H -0.42 0.50 -0.05 -0.55 8.25 7.73 3i3tG1 ILE 266 HA -0.22 0.01 0.24 -0.75 4.18 3.46 3i3tG1 ILE 266 HB -0.33 0.21 0.06 -0.04 1.89 1.79 3i3tG1 ILE 266 HG12 -1.37 -0.01 -0.15 -0.04 1.49 -0.09 3i3tG1 ILE 266 HG13 -0.48 0.00 -0.13 -0.04 1.21 0.56 3i3tG1 ILE 266 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.66 3i3tG1 ILE 266 HD13 -0.35 -0.03 -0.08 -0.04 0.88 0.38 3i3tG1 GLY 267 H -0.11 0.09 -0.54 -0.55 8.43 7.33 3i3tG1 GLY 267 HA2 -0.03 0.02 0.33 -0.51 4.01 3.83 3i3tG1 GLY 267 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 3i3tG1 ALA 268 H -0.01 0.50 -0.07 -0.55 8.40 8.28 3i3tG1 ALA 268 HA 0.04 -0.05 0.37 -0.75 4.34 3.96 3i3tG1 ALA 268 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 3i3tG1 LEU 269 H 0.02 0.34 -0.70 -0.55 8.37 7.49 3i3tG1 LEU 269 HA 0.02 0.07 0.42 -0.75 4.35 4.11 3i3tG1 LEU 269 HB2 -0.01 0.14 -0.03 -0.04 1.64 1.70 3i3tG1 LEU 269 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 3i3tG1 LEU 269 HG -0.07 0.03 -0.22 -0.04 1.64 1.34 3i3tG1 LEU 269 HD13 -0.13 -0.04 -0.20 -0.04 0.93 0.52 3i3tG1 LEU 269 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 3i3tG1 TRP 270 H 0.24 0.40 -0.29 -0.55 7.97 7.77 3i3tG1 TRP 270 HA 0.04 0.10 0.21 -0.75 4.62 4.22 3i3tG1 TRP 270 HB2 -0.05 0.06 0.06 -0.04 3.23 3.26 3i3tG1 TRP 270 HB3 -0.06 0.08 0.20 -0.04 3.23 3.41 3i3tG1 TRP 270 HD1 0.00 0.03 -0.03 -0.04 7.22 7.18 3i3tG1 TRP 270 HE1 -0.11 -0.05 -0.05 -0.04 10.20 9.95 3i3tG1 TRP 270 HE3 -0.12 0.04 0.04 -0.04 7.59 7.51 3i3tG1 TRP 270 HZ2 -0.37 -0.04 -0.04 -0.04 7.44 6.96 3i3tG1 TRP 270 HZ3 -0.14 -0.02 -0.00 -0.04 7.13 6.92 3i3tG1 TRP 270 HH2 -0.23 -0.04 -0.02 -0.04 7.19 6.86 3i3tG1 HIS 271 H -0.03 0.10 -0.04 -0.55 8.41 7.90 3i3tG1 HIS 271 HA -0.51 0.31 0.99 -0.75 4.63 4.67 3i3tG1 HIS 271 HB2 -0.86 -0.07 0.12 -0.04 3.26 2.40 3i3tG1 HIS 271 HB3 -0.47 -0.02 0.06 -0.04 3.20 2.73 3i3tG1 HIS 271 HD2 -0.48 -0.05 -0.01 -0.04 6.97 6.38 3i3tG1 HIS 271 HE1 -0.36 -0.02 -0.04 -0.04 7.75 7.30 3i3tG1 PRO 272 HA -0.09 -0.04 0.30 -0.51 4.44 4.10 3i3tG1 PRO 272 HB2 -0.16 0.26 -0.14 -0.04 2.28 2.20 3i3tG1 PRO 272 HB3 -0.08 0.04 -0.06 -0.04 2.02 1.88 3i3tG1 PRO 272 HG2 -0.55 0.03 -0.10 -0.04 2.03 1.37 3i3tG1 PRO 272 HG3 -0.13 0.04 -0.20 -0.04 2.03 1.70 3i3tG1 PRO 272 HD2 -0.34 0.09 0.01 -0.04 3.68 3.39 3i3tG1 PRO 272 HD3 -0.09 0.27 -0.64 -0.04 3.65 3.15 3i3tG1 ASP 273 H -0.07 0.00 0.19 -0.55 8.40 7.97 3i3tG1 ASP 273 HA -0.11 0.18 0.86 -0.75 4.63 4.80 3i3tG1 ASP 273 HB2 -0.05 -0.05 0.07 -0.04 2.71 2.64 3i3tG1 ASP 273 HB3 -0.06 0.04 0.10 -0.04 2.70 2.74 3i3tG1 SER 274 H -0.05 -0.02 0.10 -0.55 8.46 7.95 3i3tG1 SER 274 HA -0.04 0.12 0.53 -0.75 4.49 4.35 3i3tG1 SER 274 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 3i3tG1 SER 274 HB3 -0.02 0.01 0.14 -0.04 3.93 4.01 3i3tG1 CYS 275 H -0.02 0.01 0.14 -0.55 8.50 8.09 3i3tG1 CYS 275 HA -0.03 0.36 0.79 -0.75 4.58 4.94 3i3tG1 CYS 275 HB2 -0.01 -0.10 0.10 -0.04 2.97 2.93 3i3tG1 CYS 275 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.96 3i3tG1 GLU 276 H -0.01 -0.09 -0.04 -0.55 8.60 7.92 3i3tG1 GLU 276 HA 0.00 -0.06 0.40 -0.75 4.29 3.88 3i3tG1 GLU 276 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.00 3i3tG1 GLU 276 HB3 0.00 0.18 -0.13 -0.04 1.99 2.00 3i3tG1 GLU 276 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.30 3i3tG1 GLU 276 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3i3tG1 ALA 277 H 0.01 -0.04 0.16 -0.55 8.40 7.99 3i3tG1 ALA 277 HA 0.02 0.19 0.62 -0.75 4.34 4.41 3i3tG1 ALA 277 HB3 0.03 -0.03 -0.13 -0.04 1.41 1.23 3i3tG1 VAL 278 H 0.01 0.76 0.30 -0.55 8.24 8.76 3i3tG1 VAL 278 HA 0.01 0.07 0.40 -0.75 4.13 3.85 3i3tG1 VAL 278 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 3i3tG1 VAL 278 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 3i3tG1 VAL 278 HG23 -0.00 0.03 -0.23 -0.04 0.95 0.71 3i3tG1 ASN 279 H 0.02 0.19 0.14 -0.55 8.53 8.33 3i3tG1 ASN 279 HA 0.02 0.14 0.85 -0.75 4.76 5.01 3i3tG1 ASN 279 HB2 0.02 0.09 0.04 -0.04 2.88 3.00 3i3tG1 ASN 279 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 3i3tG1 ASN 279 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 3i3tG1 ASN 279 HD22 0.03 0.06 0.01 -0.04 7.74 7.79 3i3tG1 PRO 280 HA 0.08 0.20 0.59 -0.51 4.44 4.80 3i3tG1 PRO 280 HB2 0.14 -0.04 0.08 -0.04 2.28 2.42 3i3tG1 PRO 280 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 3i3tG1 PRO 280 HG2 0.01 0.04 -0.02 -0.04 2.03 2.01 3i3tG1 PRO 280 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.01 3i3tG1 PRO 280 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 3i3tG1 PRO 280 HD3 0.01 0.35 0.14 -0.04 3.65 4.11 3i3tG1 THR 281 H 0.06 0.14 -0.42 -0.55 8.28 7.50 3i3tG1 THR 281 HA 0.06 0.07 0.25 -0.75 4.39 4.02 3i3tG1 THR 281 HB 0.05 -0.02 0.05 -0.04 4.32 4.37 3i3tG1 THR 281 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 3i3tG1 ARG 282 H 0.08 0.16 -0.15 -0.55 8.46 8.01 3i3tG1 ARG 282 HA 0.06 0.06 0.28 -0.75 4.34 3.98 3i3tG1 ARG 282 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 3i3tG1 ARG 282 HB3 0.11 -0.01 0.09 -0.04 1.80 1.96 3i3tG1 ARG 282 HG2 0.08 0.05 -0.03 -0.04 1.67 1.73 3i3tG1 ARG 282 HG3 0.11 0.00 -0.22 -0.04 1.67 1.52 3i3tG1 ARG 282 HD2 0.06 -0.06 0.02 -0.04 3.22 3.20 3i3tG1 ARG 282 HD3 0.05 0.01 0.00 -0.04 3.22 3.25 3i3tG1 PHE 283 H 0.24 0.12 -0.20 -0.55 8.34 7.94 3i3tG1 PHE 283 HA 0.11 -0.00 0.23 -0.75 4.62 4.21 3i3tG1 PHE 283 HB2 0.07 0.13 0.00 -0.04 3.15 3.31 3i3tG1 PHE 283 HB3 0.06 0.05 0.08 -0.04 3.06 3.20 3i3tG1 PHE 283 HD2 0.11 -0.03 -0.25 -0.04 7.28 7.08 3i3tG1 PHE 283 HE2 0.19 0.01 -0.09 -0.04 7.38 7.45 3i3tG1 PHE 283 HZ 0.18 0.00 -0.09 -0.04 7.32 7.37 3i3tG1 ARG 284 H 0.19 0.52 -0.10 -0.55 8.46 8.51 3i3tG1 ARG 284 HA -0.12 -0.01 0.59 -0.75 4.34 4.04 3i3tG1 ARG 284 HB2 0.08 -0.06 0.06 -0.04 1.90 1.94 3i3tG1 ARG 284 HB3 0.05 0.14 0.08 -0.04 1.80 2.03 3i3tG1 ARG 284 HG2 0.11 -0.04 -0.06 -0.04 1.67 1.65 3i3tG1 ARG 284 HG3 0.08 -0.03 -0.02 -0.04 1.67 1.65 3i3tG1 ARG 284 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 3i3tG1 ARG 284 HD3 0.00 -0.00 -0.19 -0.04 3.22 2.99 3i3tG1 ALA 285 H 0.03 0.55 -0.12 -0.55 8.40 8.31 3i3tG1 ALA 285 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 3i3tG1 ALA 285 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3i3tG1 VAL 286 H -0.01 0.57 -0.03 -0.55 8.24 8.22 3i3tG1 VAL 286 HA 0.00 0.03 0.36 -0.75 4.13 3.76 3i3tG1 VAL 286 HB 0.03 0.05 0.08 -0.04 2.12 2.24 3i3tG1 VAL 286 HG13 0.22 -0.01 -0.21 -0.04 0.97 0.93 3i3tG1 VAL 286 HG23 0.08 0.03 -0.03 -0.04 0.95 0.98 3i3tG1 PHE 287 H -0.16 0.74 0.01 -0.55 8.34 8.37 3i3tG1 PHE 287 HA -0.09 -0.04 0.45 -0.75 4.62 4.18 3i3tG1 PHE 287 HB2 -0.67 -0.03 0.06 -0.04 3.15 2.47 3i3tG1 PHE 287 HB3 -0.24 0.10 0.15 -0.04 3.06 3.03 3i3tG1 PHE 287 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 3i3tG1 PHE 287 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.10 3i3tG1 PHE 287 HZ -0.64 -0.04 -0.09 -0.04 7.32 6.50 3i3tG1 GLN 288 H 0.04 0.78 -0.18 -0.55 8.47 8.57 3i3tG1 GLN 288 HA -0.31 0.10 0.24 -0.75 4.36 3.65 3i3tG1 GLN 288 HB2 0.02 -0.07 -0.12 -0.04 2.15 1.94 3i3tG1 GLN 288 HB3 0.16 0.03 -0.10 -0.04 2.02 2.07 3i3tG1 GLN 288 HG2 0.01 0.20 0.05 -0.04 2.40 2.62 3i3tG1 GLN 288 HG3 -0.01 -0.08 -0.13 -0.04 2.39 2.13 3i3tG1 GLN 288 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 3i3tG1 GLN 288 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 3i3tG1 LYS 289 H -0.12 0.34 -0.50 -0.55 8.42 7.58 3i3tG1 LYS 289 HA -0.17 0.04 0.63 -0.75 4.32 4.06 3i3tG1 LYS 289 HB2 -0.17 -0.04 0.08 -0.04 1.87 1.70 3i3tG1 LYS 289 HB3 -0.22 0.21 0.19 -0.04 1.79 1.93 3i3tG1 LYS 289 HG2 -0.80 -0.05 -0.07 -0.04 1.46 0.50 3i3tG1 LYS 289 HG3 -0.63 0.00 -0.33 -0.04 1.46 0.46 3i3tG1 LYS 289 HD2 -0.19 -0.03 -0.02 -0.04 1.69 1.42 3i3tG1 LYS 289 HD3 -0.28 -0.03 -0.03 -0.04 1.68 1.29 3i3tG1 LYS 289 HE2 -0.13 -0.04 0.01 -0.04 2.99 2.79 3i3tG1 LYS 289 HE3 -0.19 0.03 0.07 -0.04 2.99 2.87 3i3tG1 TYR 290 H -0.12 0.44 -0.03 -0.55 8.29 8.03 3i3tG1 TYR 290 HA -0.11 0.10 0.69 -0.75 4.56 4.48 3i3tG1 TYR 290 HB2 -0.17 0.05 0.09 -0.04 3.06 2.99 3i3tG1 TYR 290 HB3 -0.12 -0.04 0.11 -0.04 2.98 2.89 3i3tG1 TYR 290 HD2 -0.07 0.11 0.01 -0.04 7.15 7.17 3i3tG1 TYR 290 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 3i3tG1 VAL 291 H -0.31 0.26 -0.47 -0.55 8.24 7.17 3i3tG1 VAL 291 HA -0.19 0.13 0.67 -0.75 4.13 3.98 3i3tG1 VAL 291 HB -1.23 0.10 0.03 -0.04 2.12 0.97 3i3tG1 VAL 291 HG13 -0.41 -0.06 -0.02 -0.04 0.97 0.44 3i3tG1 VAL 291 HG23 -0.33 -0.01 -0.25 -0.04 0.95 0.31 3i3tG1 PRO 292 HA -0.04 0.30 0.36 -0.51 4.44 4.54 3i3tG1 PRO 292 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 3i3tG1 PRO 292 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 3i3tG1 PRO 292 HG2 -0.03 -0.04 0.01 -0.04 2.03 1.93 3i3tG1 PRO 292 HG3 -0.05 0.06 0.01 -0.04 2.03 2.01 3i3tG1 PRO 292 HD2 -0.08 0.17 -0.18 -0.04 3.68 3.54 3i3tG1 PRO 292 HD3 -0.11 0.34 -0.33 -0.04 3.65 3.50 3i3tG1 SER 293 H 0.03 0.09 -0.40 -0.55 8.46 7.64 3i3tG1 SER 293 HA 0.06 0.09 0.47 -0.75 4.49 4.36 3i3tG1 SER 293 HB2 0.12 -0.00 0.08 -0.04 3.95 4.10 3i3tG1 SER 293 HB3 0.07 -0.01 0.05 -0.04 3.93 4.00 3i3tG1 PHE 294 H 0.24 0.55 -0.31 -0.55 8.34 8.26 3i3tG1 PHE 294 HA 0.07 0.14 0.59 -0.75 4.62 4.65 3i3tG1 PHE 294 HB2 0.14 0.13 0.02 -0.04 3.15 3.40 3i3tG1 PHE 294 HB3 0.37 -0.04 0.08 -0.04 3.06 3.43 3i3tG1 PHE 294 HD2 0.27 -0.06 -0.24 -0.04 7.28 7.21 3i3tG1 PHE 294 HE2 0.10 -0.05 -0.12 -0.04 7.38 7.28 3i3tG1 PHE 294 HZ 0.08 -0.14 -0.17 -0.04 7.32 7.04 3i3tG1 SER 295 H 0.09 0.32 -0.44 -0.55 8.46 7.88 3i3tG1 SER 295 HA 0.05 0.03 0.46 -0.75 4.49 4.27 3i3tG1 SER 295 HB2 0.02 -0.09 0.11 -0.04 3.95 3.95 3i3tG1 SER 295 HB3 0.02 0.24 0.18 -0.04 3.93 4.33 3i3tG1 GLY 296 H -0.04 0.09 0.17 -0.55 8.43 8.11 3i3tG1 GLY 296 HA2 0.11 -0.02 0.29 -0.51 4.01 3.87 3i3tG1 GLY 296 HA3 0.07 0.08 0.65 -0.51 4.01 4.30 3i3tG1 TYR 297 H 0.20 0.00 0.18 -0.55 8.29 8.12 3i3tG1 TYR 297 HA 0.10 0.30 0.68 -0.75 4.56 4.88 3i3tG1 TYR 297 HB2 0.05 -0.07 0.01 -0.04 3.06 3.01 3i3tG1 TYR 297 HB3 0.06 -0.07 0.12 -0.04 2.98 3.05 3i3tG1 TYR 297 HD2 0.05 -0.11 -0.02 -0.04 7.15 7.03 3i3tG1 TYR 297 HE2 0.04 0.07 0.05 -0.04 6.85 6.97 3i3tG1 SER 298 H 0.10 -0.00 0.11 -0.55 8.46 8.13 3i3tG1 SER 298 HA 0.10 -0.01 0.75 -0.75 4.49 4.58 3i3tG1 SER 298 HB2 -0.01 0.23 0.03 -0.04 3.95 4.16 3i3tG1 SER 298 HB3 0.04 -0.06 0.16 -0.04 3.93 4.03 3i3tG1 GLN 299 H 0.09 0.03 0.22 -0.55 8.47 8.26 3i3tG1 GLN 299 HA 0.21 0.12 0.59 -0.75 4.36 4.53 3i3tG1 GLN 299 HB2 0.12 0.08 0.11 -0.04 2.15 2.42 3i3tG1 GLN 299 HB3 0.18 -0.07 0.15 -0.04 2.02 2.24 3i3tG1 GLN 299 HG2 0.17 0.01 0.15 -0.04 2.40 2.69 3i3tG1 GLN 299 HG3 0.13 0.01 0.20 -0.04 2.39 2.68 3i3tG1 GLN 299 HE21 0.13 0.01 0.16 -0.04 6.97 7.23 3i3tG1 GLN 299 HE22 0.13 -0.04 0.13 -0.04 7.69 7.86 3i3tG1 GLN 300 H 0.06 0.21 0.18 -0.55 8.47 8.37 3i3tG1 GLN 300 HA -0.25 0.17 0.74 -0.75 4.36 4.27 3i3tG1 GLN 300 HB2 -1.05 0.09 -0.49 -0.04 2.15 0.66 3i3tG1 GLN 300 HB3 -1.42 -0.08 -0.26 -0.04 2.02 0.23 3i3tG1 GLN 300 HG2 -1.63 -0.06 -0.09 -0.04 2.40 0.58 3i3tG1 GLN 300 HG3 -0.65 -0.02 0.04 -0.04 2.39 1.71 3i3tG1 GLN 300 HE21 -0.29 0.09 -0.06 -0.04 6.97 6.67 3i3tG1 GLN 300 HE22 -0.64 -0.06 -0.04 -0.04 7.69 6.90 3i3tG1 ASP 301 H -0.15 0.20 0.08 -0.55 8.40 7.98 3i3tG1 ASP 301 HA 0.22 0.14 0.50 -0.75 4.63 4.74 3i3tG1 ASP 301 HB2 0.10 0.15 0.00 -0.04 2.71 2.92 3i3tG1 ASP 301 HB3 0.11 -0.01 0.09 -0.04 2.70 2.85 3i3tG1 ALA 302 H 0.12 0.23 0.14 -0.55 8.40 8.35 3i3tG1 ALA 302 HA 0.11 0.13 0.37 -0.75 4.34 4.20 3i3tG1 ALA 302 HB3 -0.36 0.02 0.06 -0.04 1.41 1.09 3i3tG1 GLN 303 H 0.17 0.10 -0.16 -0.55 8.47 8.04 3i3tG1 GLN 303 HA -0.08 0.12 0.23 -0.75 4.36 3.88 3i3tG1 GLN 303 HB2 -0.42 0.08 -0.04 -0.04 2.15 1.73 3i3tG1 GLN 303 HB3 -0.36 -0.01 -0.02 -0.04 2.02 1.59 3i3tG1 GLN 303 HG2 -1.25 0.07 -0.12 -0.04 2.40 1.06 3i3tG1 GLN 303 HG3 -0.20 -0.10 -0.18 -0.04 2.39 1.87 3i3tG1 GLN 303 HE21 -0.18 0.04 -0.20 -0.04 6.97 6.59 3i3tG1 GLN 303 HE22 -0.14 -0.04 -0.48 -0.04 7.69 6.99 3i3tG1 GLU 304 H 0.10 -0.01 -0.40 -0.55 8.60 7.74 3i3tG1 GLU 304 HA 0.02 0.11 0.47 -0.75 4.29 4.14 3i3tG1 GLU 304 HB2 0.12 0.00 0.02 -0.04 2.09 2.18 3i3tG1 GLU 304 HB3 0.25 -0.00 0.07 -0.04 1.99 2.27 3i3tG1 GLU 304 HG2 0.40 0.03 -0.30 -0.04 2.34 2.43 3i3tG1 GLU 304 HG3 0.13 0.01 -0.04 -0.04 2.34 2.39 3i3tG1 PHE 305 H 0.38 0.61 -0.07 -0.55 8.34 8.71 3i3tG1 PHE 305 HA -0.08 0.02 0.33 -0.75 4.62 4.15 3i3tG1 PHE 305 HB2 0.46 -0.02 -0.03 -0.04 3.15 3.52 3i3tG1 PHE 305 HB3 0.20 0.10 0.11 -0.04 3.06 3.44 3i3tG1 PHE 305 HD2 -0.15 0.04 -0.06 -0.04 7.28 7.06 3i3tG1 PHE 305 HE2 -0.63 -0.01 -0.08 -0.04 7.38 6.62 3i3tG1 PHE 305 HZ 0.07 0.01 -0.08 -0.04 7.32 7.29 3i3tG1 LEU 306 H 0.13 0.79 -0.11 -0.55 8.37 8.63 3i3tG1 LEU 306 HA -0.45 -0.03 0.27 -0.75 4.35 3.39 3i3tG1 LEU 306 HB2 0.07 -0.05 0.02 -0.04 1.64 1.65 3i3tG1 LEU 306 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 3i3tG1 LEU 306 HG -0.18 0.03 -0.35 -0.04 1.64 1.10 3i3tG1 LEU 306 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 3i3tG1 LEU 306 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.64 3i3tG1 LYS 307 H -0.11 0.40 -0.45 -0.55 8.42 7.70 3i3tG1 LYS 307 HA -0.16 0.05 0.58 -0.75 4.32 4.03 3i3tG1 LYS 307 HB2 -0.12 0.14 0.11 -0.04 1.87 1.96 3i3tG1 LYS 307 HB3 -0.07 0.03 0.11 -0.04 1.79 1.81 3i3tG1 LYS 307 HG2 -0.07 -0.03 -0.10 -0.04 1.46 1.22 3i3tG1 LYS 307 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.31 3i3tG1 LYS 307 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.49 3i3tG1 LYS 307 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 3i3tG1 LYS 307 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 3i3tG1 LYS 307 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3i3tG1 LEU 308 H -0.15 0.64 0.02 -0.55 8.37 8.33 3i3tG1 LEU 308 HA -0.09 0.05 0.54 -0.75 4.35 4.10 3i3tG1 LEU 308 HB2 -0.17 0.10 0.08 -0.04 1.64 1.61 3i3tG1 LEU 308 HB3 -0.14 -0.00 -0.01 -0.04 1.64 1.44 3i3tG1 LEU 308 HG -0.11 0.01 0.00 -0.04 1.64 1.50 3i3tG1 LEU 308 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3i3tG1 LEU 308 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3i3tG1 LEU 309 H -0.29 0.44 -0.25 -0.55 8.37 7.72 3i3tG1 LEU 309 HA -0.04 0.08 0.68 -0.75 4.35 4.32 3i3tG1 LEU 309 HB2 -0.77 0.01 -0.01 -0.04 1.64 0.82 3i3tG1 LEU 309 HB3 -0.57 0.06 0.06 -0.04 1.64 1.14 3i3tG1 LEU 309 HG -0.31 -0.00 -0.41 -0.04 1.64 0.87 3i3tG1 LEU 309 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3i3tG1 LEU 309 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 3i3tG1 MET 310 H -0.23 0.55 -0.02 -0.55 8.47 8.22 3i3tG1 MET 310 HA -0.17 -0.02 0.47 -0.75 4.52 4.05 3i3tG1 MET 310 HB2 -0.17 0.11 0.11 -0.04 2.15 2.15 3i3tG1 MET 310 HB3 -0.14 -0.04 -0.12 -0.04 2.03 1.69 3i3tG1 MET 310 HG2 -0.30 -0.08 0.03 -0.04 2.63 2.25 3i3tG1 MET 310 HG3 -0.29 0.19 0.10 -0.04 2.56 2.52 3i3tG1 MET 310 HE3 -0.22 0.00 -0.12 -0.04 2.10 1.72 3i3tG1 GLU 311 H -0.10 0.51 -0.24 -0.55 8.60 8.23 3i3tG1 GLU 311 HA -0.00 0.02 0.47 -0.75 4.29 4.02 3i3tG1 GLU 311 HB2 -0.06 0.07 0.11 -0.04 2.09 2.16 3i3tG1 GLU 311 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 3i3tG1 GLU 311 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.25 3i3tG1 GLU 311 HG3 -0.06 0.23 0.10 -0.04 2.34 2.56 3i3tG1 ARG 312 H -0.07 0.38 -0.32 -0.55 8.46 7.90 3i3tG1 ARG 312 HA -0.09 0.07 0.47 -0.75 4.34 4.03 3i3tG1 ARG 312 HB2 -0.08 0.18 0.12 -0.04 1.90 2.08 3i3tG1 ARG 312 HB3 -0.08 0.01 0.06 -0.04 1.80 1.75 3i3tG1 ARG 312 HG2 -0.16 0.01 -0.02 -0.04 1.67 1.46 3i3tG1 ARG 312 HG3 -0.25 -0.13 -0.16 -0.04 1.67 1.09 3i3tG1 ARG 312 HD2 -0.28 0.00 0.02 -0.04 3.22 2.93 3i3tG1 ARG 312 HD3 -0.21 -0.06 0.06 -0.04 3.22 2.98 3i3tG1 LEU 313 H -0.12 0.59 0.02 -0.55 8.37 8.31 3i3tG1 LEU 313 HA -0.13 -0.05 0.52 -0.75 4.35 3.94 3i3tG1 LEU 313 HB2 -0.15 0.13 0.19 -0.04 1.64 1.76 3i3tG1 LEU 313 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.44 3i3tG1 LEU 313 HG -0.27 -0.02 -0.03 -0.04 1.64 1.27 3i3tG1 LEU 313 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.52 3i3tG1 LEU 313 HD23 -0.63 0.01 -0.18 -0.04 0.89 0.05 3i3tG1 HIS 314 H 0.04 0.76 -0.27 -0.55 8.41 8.40 3i3tG1 HIS 314 HA -0.05 -0.15 0.11 -0.75 4.63 3.79 3i3tG1 HIS 314 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 3i3tG1 HIS 314 HB3 -0.05 0.19 0.14 -0.04 3.20 3.43 3i3tG1 HIS 314 HD2 -0.04 0.05 -0.08 -0.04 6.97 6.86 3i3tG1 HIS 314 HE1 -0.10 -0.14 -0.17 -0.04 7.75 7.30 3i3tG1 LEU 315 H -0.05 0.37 -0.26 -0.55 8.37 7.89 3i3tG1 LEU 315 HA -0.25 0.01 0.44 -0.75 4.35 3.80 3i3tG1 LEU 315 HB2 -0.07 0.17 0.22 -0.04 1.64 1.92 3i3tG1 LEU 315 HB3 -0.12 0.02 0.15 -0.04 1.64 1.65 3i3tG1 LEU 315 HG -0.09 0.01 -0.01 -0.04 1.64 1.51 3i3tG1 LEU 315 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.85 3i3tG1 LEU 315 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.78 3i3tG1 GLU 316 H -0.13 0.51 -0.00 -0.55 8.60 8.43 3i3tG1 GLU 316 HA -0.09 0.05 0.35 -0.75 4.29 3.84 3i3tG1 GLU 316 HB2 -0.13 0.00 0.09 -0.04 2.09 2.02 3i3tG1 GLU 316 HB3 -0.10 -0.03 0.09 -0.04 1.99 1.91 3i3tG1 GLU 316 HG2 -0.18 0.01 0.04 -0.04 2.34 2.17 3i3tG1 GLU 316 HG3 -0.19 0.34 0.11 -0.04 2.34 2.56 3i3tG1 ILE 317 H -0.08 0.41 -0.35 -0.55 8.25 7.68 3i3tG1 ILE 317 HA 0.04 0.40 0.97 -0.75 4.18 4.83 3i3tG1 ILE 317 HB 0.21 -0.08 0.18 -0.04 1.89 2.16 3i3tG1 ILE 317 HG12 0.00 0.31 -0.20 -0.04 1.49 1.56 3i3tG1 ILE 317 HG13 0.03 -0.11 -0.16 -0.04 1.21 0.93 3i3tG1 ILE 317 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.90 3i3tG1 ILE 317 HD13 0.07 -0.06 -0.07 -0.04 0.88 0.77 3i3tG1 ASN 318 H -0.17 0.34 -0.13 -0.55 8.53 8.03 3i3tG1 ASN 318 HA -0.15 -0.15 0.53 -0.75 4.76 4.23 3i3tG1 ASN 318 HB2 -0.42 0.12 0.20 -0.04 2.88 2.74 3i3tG1 ASN 318 HB3 -0.18 0.08 0.09 -0.04 2.79 2.74 3i3tG1 ASN 318 HD21 -0.15 0.61 0.34 -0.04 7.03 7.79 3i3tG1 ASN 318 HD22 -0.24 -0.02 0.07 -0.04 7.74 7.51 3i3tG1 ARG 319 H -0.06 0.68 0.52 -0.55 8.46 9.05 3i3tG1 ARG 319 HA -0.02 0.23 0.61 -0.75 4.34 4.41 3i3tG1 ARG 319 HB2 -0.04 0.02 0.14 -0.04 1.90 1.98 3i3tG1 ARG 319 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 3i3tG1 ARG 319 HG2 0.02 0.11 0.13 -0.04 1.67 1.89 3i3tG1 ARG 319 HG3 0.01 -0.00 0.16 -0.04 1.67 1.80 3i3tG1 ARG 319 HD2 -0.01 -0.09 -0.24 -0.04 3.22 2.84 3i3tG1 ARG 319 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 3i3tG1 ARG 320 H -0.09 -0.04 -0.17 -0.55 8.46 7.60 3i3tG1 ARG 320 HA -0.06 0.23 0.54 -0.75 4.34 4.30 3i3tG1 ARG 320 HB2 -0.11 -0.10 -0.36 -0.04 1.90 1.29 3i3tG1 ARG 320 HB3 -0.08 0.21 -0.11 -0.04 1.80 1.78 3i3tG1 ARG 320 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.45 3i3tG1 ARG 320 HG3 -0.06 -0.11 -0.25 -0.04 1.67 1.21 3i3tG1 ARG 320 HD2 -0.12 0.23 0.01 -0.04 3.22 3.30 3i3tG1 ARG 320 HD3 -0.07 -0.09 0.04 -0.04 3.22 3.05 3i3tG1 LEU 349 HA 0.03 -0.11 0.23 -0.75 4.35 3.75 3i3tG1 LEU 349 HB2 0.03 0.01 0.05 -0.04 1.64 1.70 3i3tG1 LEU 349 HB3 0.04 0.00 0.01 -0.04 1.64 1.66 3i3tG1 LEU 349 HG 0.04 -0.02 -0.15 -0.04 1.64 1.48 3i3tG1 LEU 349 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.87 3i3tG1 LEU 349 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 3i3tG1 SER 350 H 0.03 0.07 0.10 -0.55 8.46 8.11 3i3tG1 SER 350 HA 0.04 0.18 0.49 -0.75 4.49 4.44 3i3tG1 SER 350 HB2 0.02 0.11 0.07 -0.04 3.95 4.11 3i3tG1 SER 350 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 3i3tG1 ASP 351 H 0.06 0.22 0.19 -0.55 8.40 8.32 3i3tG1 ASP 351 HA 0.18 0.11 0.42 -0.75 4.63 4.59 3i3tG1 ASP 351 HB2 0.08 -0.03 0.18 -0.04 2.71 2.90 3i3tG1 ASP 351 HB3 0.18 0.06 -0.02 -0.04 2.70 2.88 3i3tG1 ASP 352 H 0.03 0.13 -0.07 -0.55 8.40 7.95 3i3tG1 ASP 352 HA -0.08 0.11 0.44 -0.75 4.63 4.35 3i3tG1 ASP 352 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 3i3tG1 ASP 352 HB3 -0.04 0.06 0.07 -0.04 2.70 2.74 3i3tG1 ASP 353 H -0.00 0.26 -0.49 -0.55 8.40 7.62 3i3tG1 ASP 353 HA -0.02 0.08 0.41 -0.75 4.63 4.34 3i3tG1 ASP 353 HB2 0.01 0.06 0.17 -0.04 2.71 2.92 3i3tG1 ASP 353 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 3i3tG1 ARG 354 H 0.01 0.50 -0.01 -0.55 8.46 8.41 3i3tG1 ARG 354 HA 0.02 0.04 0.45 -0.75 4.34 4.10 3i3tG1 ARG 354 HB2 0.14 0.11 0.10 -0.04 1.90 2.21 3i3tG1 ARG 354 HB3 0.16 -0.00 -0.05 -0.04 1.80 1.86 3i3tG1 ARG 354 HG2 0.07 -0.04 -0.04 -0.04 1.67 1.62 3i3tG1 ARG 354 HG3 0.10 0.07 -0.20 -0.04 1.67 1.60 3i3tG1 ARG 354 HD2 0.22 0.02 -0.02 -0.04 3.22 3.41 3i3tG1 ARG 354 HD3 0.11 -0.02 -0.00 -0.04 3.22 3.27 3i3tG1 ALA 355 H -0.38 0.45 -0.19 -0.55 8.40 7.72 3i3tG1 ALA 355 HA -0.93 0.02 0.31 -0.75 4.34 2.99 3i3tG1 ALA 355 HB3 -0.68 0.07 0.06 -0.04 1.41 0.82 3i3tG1 ASN 356 H -0.13 0.49 -0.12 -0.55 8.53 8.22 3i3tG1 ASN 356 HA 0.06 0.02 0.23 -0.75 4.76 4.33 3i3tG1 ASN 356 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 3i3tG1 ASN 356 HB3 0.05 -0.02 0.06 -0.04 2.79 2.84 3i3tG1 ASN 356 HD21 -0.04 -0.03 -0.00 -0.04 7.03 6.91 3i3tG1 ASN 356 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 3i3tG1 LEU 357 H -0.00 0.51 -0.21 -0.55 8.37 8.13 3i3tG1 LEU 357 HA 0.04 -0.02 0.51 -0.75 4.35 4.13 3i3tG1 LEU 357 HB2 0.02 0.14 0.23 -0.04 1.64 1.99 3i3tG1 LEU 357 HB3 0.02 0.12 0.28 -0.04 1.64 2.02 3i3tG1 LEU 357 HG 0.03 -0.03 0.06 -0.04 1.64 1.65 3i3tG1 LEU 357 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 3i3tG1 LEU 357 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.76 3i3tG1 MET 358 H 0.03 0.85 0.02 -0.55 8.47 8.82 3i3tG1 MET 358 HA 0.08 -0.02 0.26 -0.75 4.52 4.08 3i3tG1 MET 358 HB2 0.04 0.16 0.12 -0.04 2.15 2.44 3i3tG1 MET 358 HB3 0.13 -0.05 -0.04 -0.04 2.03 2.03 3i3tG1 MET 358 HG2 0.08 0.03 0.03 -0.04 2.63 2.73 3i3tG1 MET 358 HG3 0.17 -0.08 -0.04 -0.04 2.56 2.57 3i3tG1 MET 358 HE3 0.10 -0.01 0.01 -0.04 2.10 2.15 3i3tG1 TRP 359 H 0.22 0.57 -0.20 -0.55 7.97 8.01 3i3tG1 TRP 359 HA 0.02 0.01 0.45 -0.75 4.62 4.34 3i3tG1 TRP 359 HB2 -0.08 -0.00 -0.02 -0.04 3.23 3.09 3i3tG1 TRP 359 HB3 -0.04 0.14 0.15 -0.04 3.23 3.44 3i3tG1 TRP 359 HD1 -0.00 -0.00 -0.10 -0.04 7.22 7.08 3i3tG1 TRP 359 HE1 0.01 0.00 -0.06 -0.04 10.20 10.11 3i3tG1 TRP 359 HE3 -0.14 -0.03 -0.09 -0.04 7.59 7.29 3i3tG1 TRP 359 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.38 3i3tG1 TRP 359 HZ3 -0.34 0.05 -0.18 -0.04 7.13 6.62 3i3tG1 TRP 359 HH2 -0.13 0.15 -0.24 -0.04 7.19 6.93 3i3tG1 LYS 360 H 0.14 0.60 0.01 -0.55 8.42 8.61 3i3tG1 LYS 360 HA -0.11 0.04 0.47 -0.75 4.32 3.96 3i3tG1 LYS 360 HB2 0.04 0.08 0.16 -0.04 1.87 2.11 3i3tG1 LYS 360 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3i3tG1 LYS 360 HG2 0.14 -0.04 -0.01 -0.04 1.46 1.51 3i3tG1 LYS 360 HG3 0.14 0.23 0.06 -0.04 1.46 1.85 3i3tG1 LYS 360 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.65 3i3tG1 LYS 360 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.67 3i3tG1 LYS 360 HE2 0.12 0.01 -0.03 -0.04 2.99 3.04 3i3tG1 LYS 360 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.92 3i3tG1 ARG 361 H 0.03 0.54 0.09 -0.55 8.46 8.57 3i3tG1 ARG 361 HA -0.03 0.01 0.49 -0.75 4.34 4.06 3i3tG1 ARG 361 HB2 0.04 0.10 0.09 -0.04 1.90 2.09 3i3tG1 ARG 361 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 3i3tG1 ARG 361 HG2 0.01 -0.05 0.23 -0.04 1.67 1.82 3i3tG1 ARG 361 HG3 0.03 0.23 1.26 -0.04 1.67 3.14 3i3tG1 ARG 361 HD2 0.04 -0.00 -0.11 -0.04 3.22 3.11 3i3tG1 ARG 361 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 3i3tG1 TYR 362 H 0.03 0.39 -0.44 -0.55 8.29 7.72 3i3tG1 TYR 362 HA -0.11 -0.01 0.53 -0.75 4.56 4.22 3i3tG1 TYR 362 HB2 -0.09 -0.02 0.13 -0.04 3.06 3.03 3i3tG1 TYR 362 HB3 -0.35 0.18 0.23 -0.04 2.98 2.99 3i3tG1 TYR 362 HD2 -0.52 0.04 -0.04 -0.04 7.15 6.59 3i3tG1 TYR 362 HE2 -0.24 -0.03 -0.05 -0.04 6.85 6.50 3i3tG1 LEU 363 H -0.28 0.47 -0.05 -0.55 8.37 7.96 3i3tG1 LEU 363 HA -0.43 0.38 0.58 -0.75 4.35 4.12 3i3tG1 LEU 363 HB2 -0.26 0.06 0.15 -0.04 1.64 1.55 3i3tG1 LEU 363 HB3 -0.20 -0.08 0.12 -0.04 1.64 1.44 3i3tG1 LEU 363 HG -0.97 0.13 0.05 -0.04 1.64 0.81 3i3tG1 LEU 363 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 3i3tG1 LEU 363 HD23 -0.31 0.01 0.07 -0.04 0.89 0.62 3i3tG1 GLU 364 H -0.18 0.24 -0.78 -0.55 8.60 7.33 3i3tG1 GLU 364 HA -0.11 0.10 0.58 -0.75 4.29 4.12 3i3tG1 GLU 364 HB2 -0.08 0.17 0.13 -0.04 2.09 2.27 3i3tG1 GLU 364 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.84 3i3tG1 GLU 364 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.21 3i3tG1 GLU 364 HG3 -0.07 0.12 -0.08 -0.04 2.34 2.27 3i3tG1 ARG 365 H -0.22 0.24 -0.11 -0.55 8.46 7.81 3i3tG1 ARG 365 HA -0.11 0.17 0.90 -0.75 4.34 4.54 3i3tG1 ARG 365 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 3i3tG1 ARG 365 HB3 -0.08 0.00 0.09 -0.04 1.80 1.77 3i3tG1 ARG 365 HG2 -0.08 -0.01 -0.02 -0.04 1.67 1.52 3i3tG1 ARG 365 HG3 -0.16 0.12 0.14 -0.04 1.67 1.73 3i3tG1 ARG 365 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 3i3tG1 ARG 365 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3i3tG1 GLU 366 H -0.42 0.55 0.11 -0.55 8.60 8.29 3i3tG1 GLU 366 HA -0.09 0.15 0.96 -0.75 4.29 4.55 3i3tG1 GLU 366 HB2 -1.12 0.04 0.13 -0.04 2.09 1.09 3i3tG1 GLU 366 HB3 -0.06 -0.07 -0.00 -0.04 1.99 1.82 3i3tG1 GLU 366 HG2 -0.44 0.01 -0.02 -0.04 2.34 1.85 3i3tG1 GLU 366 HG3 -0.33 -0.04 -0.01 -0.04 2.34 1.92 3i3tG1 ASP 367 H -0.07 0.22 0.00 -0.55 8.40 8.00 3i3tG1 ASP 367 HA -0.08 0.08 0.60 -0.75 4.63 4.47 3i3tG1 ASP 367 HB2 -0.15 0.33 -0.08 -0.04 2.71 2.77 3i3tG1 ASP 367 HB3 -0.09 -0.07 0.04 -0.04 2.70 2.54 3i3tG1 SER 368 H 0.02 0.21 0.19 -0.55 8.46 8.33 3i3tG1 SER 368 HA 0.00 0.29 0.57 -0.75 4.49 4.60 3i3tG1 SER 368 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 3i3tG1 SER 368 HB3 -0.01 0.17 -0.13 -0.04 3.93 3.92 3i3tG1 LYS 369 H -0.08 0.34 0.14 -0.55 8.42 8.27 3i3tG1 LYS 369 HA -0.19 0.11 0.62 -0.75 4.32 4.11 3i3tG1 LYS 369 HB2 -0.71 0.09 0.11 -0.04 1.87 1.33 3i3tG1 LYS 369 HB3 -0.77 0.02 0.06 -0.04 1.79 1.06 3i3tG1 LYS 369 HG2 -1.44 0.04 -0.03 -0.04 1.46 -0.02 3i3tG1 LYS 369 HG3 -0.45 -0.06 -0.01 -0.04 1.46 0.89 3i3tG1 LYS 369 HD2 -0.23 -0.04 0.08 -0.04 1.69 1.46 3i3tG1 LYS 369 HD3 -0.35 0.05 0.02 -0.04 1.68 1.36 3i3tG1 LYS 369 HE2 -0.09 0.06 -0.03 -0.04 2.99 2.89 3i3tG1 LYS 369 HE3 -0.16 -0.05 -0.06 -0.04 2.99 2.67 3i3tG1 ILE 370 H -0.00 0.13 -0.17 -0.55 8.25 7.65 3i3tG1 ILE 370 HA 0.07 0.17 0.73 -0.75 4.18 4.39 3i3tG1 ILE 370 HB 0.12 0.00 -0.01 -0.04 1.89 1.96 3i3tG1 ILE 370 HG12 0.24 0.03 -0.00 -0.04 1.49 1.71 3i3tG1 ILE 370 HG13 0.07 -0.04 -0.12 -0.04 1.21 1.07 3i3tG1 ILE 370 HG23 0.14 0.02 -0.18 -0.04 0.93 0.87 3i3tG1 ILE 370 HD13 0.00 0.04 -0.07 -0.04 0.88 0.82 3i3tG1 VAL 371 H 0.04 0.01 -0.32 -0.55 8.24 7.43 3i3tG1 VAL 371 HA 0.06 0.12 0.65 -0.75 4.13 4.20 3i3tG1 VAL 371 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 3i3tG1 VAL 371 HG13 0.09 0.05 -0.11 -0.04 0.97 0.96 3i3tG1 VAL 371 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 3i3tG1 ASP 372 H -0.02 0.41 0.01 -0.55 8.40 8.26 3i3tG1 ASP 372 HA 0.03 0.07 0.49 -0.75 4.63 4.46 3i3tG1 ASP 372 HB2 -0.10 -0.01 0.21 -0.04 2.71 2.76 3i3tG1 ASP 372 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 3i3tG1 LEU 373 H -0.19 0.40 -0.17 -0.55 8.37 7.86 3i3tG1 LEU 373 HA -0.19 0.02 0.37 -0.75 4.35 3.79 3i3tG1 LEU 373 HB2 -0.85 0.06 0.17 -0.04 1.64 0.98 3i3tG1 LEU 373 HB3 -1.08 -0.02 -0.03 -0.04 1.64 0.47 3i3tG1 LEU 373 HG -0.35 -0.05 -0.03 -0.04 1.64 1.16 3i3tG1 LEU 373 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 3i3tG1 LEU 373 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 3i3tG1 PHE 374 H -0.09 0.42 -0.00 -0.55 8.34 8.12 3i3tG1 PHE 374 HA 0.06 0.27 0.53 -0.75 4.62 4.73 3i3tG1 PHE 374 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 3i3tG1 PHE 374 HB3 0.01 0.11 0.22 -0.04 3.06 3.36 3i3tG1 PHE 374 HD2 0.04 0.11 0.03 -0.04 7.28 7.42 3i3tG1 PHE 374 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.38 3i3tG1 PHE 374 HZ 0.11 -0.02 -0.03 -0.04 7.32 7.34 3i3tG1 VAL 375 H 0.06 0.32 0.00 -0.55 8.24 8.08 3i3tG1 VAL 375 HA -0.12 0.34 0.81 -0.75 4.13 4.40 3i3tG1 VAL 375 HB 0.11 0.03 0.19 -0.04 2.12 2.40 3i3tG1 VAL 375 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3i3tG1 VAL 375 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.79 3i3tG1 GLY 376 H -0.82 0.54 0.42 -0.55 8.43 8.01 3i3tG1 GLY 376 HA2 -0.38 0.13 0.55 -0.51 4.01 3.80 3i3tG1 GLY 376 HA3 -0.85 0.09 0.28 -0.51 4.01 3.02 3i3tG1 GLN 377 H -0.20 0.50 0.33 -0.55 8.47 8.55 3i3tG1 GLN 377 HA 0.07 0.17 1.02 -0.75 4.36 4.86 3i3tG1 GLN 377 HB2 -0.04 0.07 -0.20 -0.04 2.15 1.94 3i3tG1 GLN 377 HB3 -0.28 -0.08 -0.00 -0.04 2.02 1.61 3i3tG1 GLN 377 HG2 0.14 -0.03 -0.27 -0.04 2.40 2.21 3i3tG1 GLN 377 HG3 0.17 0.05 -0.11 -0.04 2.39 2.46 3i3tG1 GLN 377 HE21 0.10 0.11 -0.11 -0.04 6.97 7.02 3i3tG1 GLN 377 HE22 0.21 0.00 -0.21 -0.04 7.69 7.65 3i3tG1 LEU 378 H 0.22 0.94 0.45 -0.55 8.37 9.43 3i3tG1 LEU 378 HA 0.13 0.11 1.15 -0.75 4.35 5.00 3i3tG1 LEU 378 HB2 0.10 -0.00 0.04 -0.04 1.64 1.73 3i3tG1 LEU 378 HB3 0.01 0.07 0.10 -0.04 1.64 1.77 3i3tG1 LEU 378 HG 0.17 -0.07 -0.18 -0.04 1.64 1.52 3i3tG1 LEU 378 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 3i3tG1 LEU 378 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 3i3tG1 LYS 379 H 0.02 0.59 0.44 -0.55 8.42 8.92 3i3tG1 LYS 379 HA -0.37 0.21 0.91 -0.75 4.32 4.31 3i3tG1 LYS 379 HB2 0.21 -0.05 -0.08 -0.04 1.87 1.91 3i3tG1 LYS 379 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 3i3tG1 LYS 379 HG2 -0.23 -0.00 -0.24 -0.04 1.46 0.94 3i3tG1 LYS 379 HG3 -0.53 -0.03 -0.08 -0.04 1.46 0.78 3i3tG1 LYS 379 HD2 0.11 -0.02 -0.13 -0.04 1.69 1.61 3i3tG1 LYS 379 HD3 -0.02 0.05 -0.13 -0.04 1.68 1.54 3i3tG1 LYS 379 HE2 -0.08 -0.01 -0.10 -0.04 2.99 2.77 3i3tG1 LYS 379 HE3 0.11 -0.06 -0.09 -0.04 2.99 2.91 3i3tG1 SER 380 H -0.29 0.59 0.32 -0.55 8.46 8.53 3i3tG1 SER 380 HA -0.15 0.59 0.48 -0.75 4.49 4.66 3i3tG1 SER 380 HB2 -0.12 -0.02 -0.07 -0.04 3.95 3.69 3i3tG1 SER 380 HB3 -0.14 0.03 0.08 -0.04 3.93 3.86 3i3tG1 CYS 381 H -0.13 0.33 0.15 -0.55 8.50 8.30 3i3tG1 CYS 381 HA -0.16 0.25 0.99 -0.75 4.58 4.91 3i3tG1 CYS 381 HB2 -0.11 0.01 -0.13 -0.04 2.97 2.70 3i3tG1 CYS 381 HB3 -0.12 -0.06 0.02 -0.04 2.97 2.78 3i3tG1 LEU 382 H -0.14 0.86 0.36 -0.55 8.37 8.90 3i3tG1 LEU 382 HA -0.08 0.32 0.98 -0.75 4.35 4.82 3i3tG1 LEU 382 HB2 -0.08 0.02 0.10 -0.04 1.64 1.64 3i3tG1 LEU 382 HB3 -0.10 -0.04 0.27 -0.04 1.64 1.73 3i3tG1 LEU 382 HG -0.04 -0.06 -0.12 -0.04 1.64 1.37 3i3tG1 LEU 382 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 3i3tG1 LEU 382 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3i3tG1 LYS 383 H -0.06 0.82 0.37 -0.55 8.42 9.00 3i3tG1 LYS 383 HA -0.09 0.41 1.12 -0.75 4.32 5.01 3i3tG1 LYS 383 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.74 3i3tG1 LYS 383 HB3 -0.03 0.02 -0.11 -0.04 1.79 1.63 3i3tG1 LYS 383 HG2 -0.08 0.01 -0.18 -0.04 1.46 1.17 3i3tG1 LYS 383 HG3 -0.06 0.05 -0.27 -0.04 1.46 1.13 3i3tG1 LYS 383 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.49 3i3tG1 LYS 383 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.53 3i3tG1 LYS 383 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.81 3i3tG1 LYS 383 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.83 3i3tG1 CYS 384 H 0.01 0.45 0.21 -0.55 8.50 8.63 3i3tG1 CYS 384 HA 0.02 0.27 0.87 -0.75 4.58 4.98 3i3tG1 CYS 384 HB2 0.09 0.08 0.18 -0.04 2.97 3.28 3i3tG1 CYS 384 HB3 0.10 -0.19 0.29 -0.04 2.97 3.13 3i3tG1 GLN 385 H 0.01 0.67 0.28 -0.55 8.47 8.88 3i3tG1 GLN 385 HA 0.01 0.13 0.30 -0.75 4.36 4.05 3i3tG1 GLN 385 HB2 0.00 0.04 0.02 -0.04 2.15 2.16 3i3tG1 GLN 385 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 3i3tG1 GLN 385 HG2 -0.00 0.02 -0.25 -0.04 2.40 2.13 3i3tG1 GLN 385 HG3 -0.00 -0.08 -0.33 -0.04 2.39 1.93 3i3tG1 GLN 385 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.79 3i3tG1 GLN 385 HE22 -0.00 -0.03 -0.35 -0.04 7.69 7.27 3i3tG1 ALA 386 H 0.02 -0.12 -0.41 -0.55 8.40 7.34 3i3tG1 ALA 386 HA 0.01 0.30 0.99 -0.75 4.34 4.88 3i3tG1 ALA 386 HB3 0.01 -0.02 0.05 -0.04 1.41 1.42 3i3tG1 CYS 387 H 0.04 -0.08 0.08 -0.55 8.50 7.99 3i3tG1 CYS 387 HA 0.02 0.29 0.65 -0.75 4.58 4.79 3i3tG1 CYS 387 HB2 0.02 0.10 0.12 -0.04 2.97 3.18 3i3tG1 CYS 387 HB3 0.01 0.02 0.06 -0.04 2.97 3.02 3i3tG1 GLY 388 H 0.04 0.23 -0.08 -0.55 8.43 8.07 3i3tG1 GLY 388 HA2 0.03 0.14 0.29 -0.51 4.01 3.96 3i3tG1 GLY 388 HA3 0.03 0.14 0.59 -0.51 4.01 4.26 3i3tG1 TYR 389 H 0.16 -0.13 -0.07 -0.55 8.29 7.70 3i3tG1 TYR 389 HA -0.00 0.15 0.43 -0.75 4.56 4.38 3i3tG1 TYR 389 HB2 -0.00 0.01 0.09 -0.04 3.06 3.12 3i3tG1 TYR 389 HB3 -0.01 -0.16 0.18 -0.04 2.98 2.96 3i3tG1 TYR 389 HD2 -0.00 -0.07 0.03 -0.04 7.15 7.07 3i3tG1 TYR 389 HE2 -0.00 0.05 -0.01 -0.04 6.85 6.84 3i3tG1 ARG 390 H -0.22 0.18 0.21 -0.55 8.46 8.08 3i3tG1 ARG 390 HA -0.25 0.29 0.91 -0.75 4.34 4.54 3i3tG1 ARG 390 HB2 -0.11 -0.03 0.25 -0.04 1.90 1.96 3i3tG1 ARG 390 HB3 -0.14 -0.01 0.04 -0.04 1.80 1.64 3i3tG1 ARG 390 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.51 3i3tG1 ARG 390 HG3 -0.05 0.10 0.01 -0.04 1.67 1.68 3i3tG1 ARG 390 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 3i3tG1 ARG 390 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3i3tG1 SER 391 H -0.41 0.63 0.29 -0.55 8.46 8.43 3i3tG1 SER 391 HA -0.31 0.11 0.94 -0.75 4.49 4.48 3i3tG1 SER 391 HB2 -0.29 -0.11 0.09 -0.04 3.95 3.60 3i3tG1 SER 391 HB3 -0.14 -0.01 0.21 -0.04 3.93 3.95 3i3tG1 THR 392 H -0.12 0.23 0.17 -0.55 8.28 8.00 3i3tG1 THR 392 HA -0.21 0.33 1.12 -0.75 4.39 4.87 3i3tG1 THR 392 HB -0.08 -0.02 0.13 -0.04 4.32 4.31 3i3tG1 THR 392 HG23 -0.37 -0.01 -0.17 -0.04 1.22 0.62 3i3tG1 THR 393 H -0.29 0.72 0.37 -0.55 8.28 8.53 3i3tG1 THR 393 HA -0.08 0.14 0.90 -0.75 4.39 4.59 3i3tG1 THR 393 HB -0.04 0.00 0.03 -0.04 4.32 4.28 3i3tG1 THR 393 HG23 -0.10 -0.00 -0.03 -0.04 1.22 1.05 3i3tG1 PHE 394 H 0.14 0.18 0.17 -0.55 8.34 8.28 3i3tG1 PHE 394 HA 0.02 0.32 1.16 -0.75 4.62 5.36 3i3tG1 PHE 394 HB2 0.05 -0.04 0.04 -0.04 3.15 3.16 3i3tG1 PHE 394 HB3 0.05 0.05 -0.00 -0.04 3.06 3.11 3i3tG1 PHE 394 HD2 0.02 0.09 -0.15 -0.04 7.28 7.20 3i3tG1 PHE 394 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 3i3tG1 PHE 394 HZ -0.00 -0.07 -0.10 -0.04 7.32 7.11 3i3tG1 GLU 395 H 0.18 0.59 0.33 -0.55 8.60 9.16 3i3tG1 GLU 395 HA 0.10 0.11 0.85 -0.75 4.29 4.60 3i3tG1 GLU 395 HB2 0.08 -0.01 -0.02 -0.04 2.09 2.09 3i3tG1 GLU 395 HB3 0.07 0.05 0.08 -0.04 1.99 2.14 3i3tG1 GLU 395 HG2 0.05 0.08 -0.15 -0.04 2.34 2.27 3i3tG1 GLU 395 HG3 0.03 -0.08 -0.49 -0.04 2.34 1.75 3i3tG1 VAL 396 H 0.02 0.12 0.19 -0.55 8.24 8.02 3i3tG1 VAL 396 HA 0.01 0.21 0.80 -0.75 4.13 4.39 3i3tG1 VAL 396 HB -0.23 -0.05 0.16 -0.04 2.12 1.95 3i3tG1 VAL 396 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.64 3i3tG1 VAL 396 HG23 -0.75 0.03 0.05 -0.04 0.95 0.24 3i3tG1 PHE 397 H -0.26 0.68 0.28 -0.55 8.34 8.49 3i3tG1 PHE 397 HA -0.01 0.07 0.50 -0.75 4.62 4.43 3i3tG1 PHE 397 HB2 -0.01 0.10 0.12 -0.04 3.15 3.32 3i3tG1 PHE 397 HB3 0.02 0.06 -0.10 -0.04 3.06 2.99 3i3tG1 PHE 397 HD2 -0.01 -0.02 -0.41 -0.04 7.28 6.80 3i3tG1 PHE 397 HE2 -0.06 0.06 -0.18 -0.04 7.38 7.16 3i3tG1 PHE 397 HZ -0.14 0.05 -0.02 -0.04 7.32 7.16 3i3tG1 CYS 398 H 0.11 0.06 0.16 -0.55 8.50 8.29 3i3tG1 CYS 398 HA 0.04 0.44 0.85 -0.75 4.58 5.15 3i3tG1 CYS 398 HB2 -0.01 0.01 0.06 -0.04 2.97 2.98 3i3tG1 CYS 398 HB3 -0.00 0.00 -0.06 -0.04 2.97 2.87 3i3tG1 ASP 399 H 0.13 0.07 0.20 -0.55 8.40 8.26 3i3tG1 ASP 399 HA 0.06 0.19 0.29 -0.75 4.63 4.42 3i3tG1 ASP 399 HB2 -0.14 0.04 0.03 -0.04 2.71 2.60 3i3tG1 ASP 399 HB3 -0.12 0.05 -0.01 -0.04 2.70 2.58 3i3tG1 LEU 400 H -0.15 0.68 0.29 -0.55 8.37 8.64 3i3tG1 LEU 400 HA -0.33 0.15 0.89 -0.75 4.35 4.31 3i3tG1 LEU 400 HB2 -0.35 0.03 0.05 -0.04 1.64 1.33 3i3tG1 LEU 400 HB3 -0.59 -0.04 0.01 -0.04 1.64 0.98 3i3tG1 LEU 400 HG -0.97 0.04 -0.09 -0.04 1.64 0.58 3i3tG1 LEU 400 HD13 -0.81 0.00 -0.09 -0.04 0.93 -0.01 3i3tG1 LEU 400 HD23 -0.41 -0.00 -0.12 -0.04 0.89 0.32 3i3tG1 SER 401 H -0.18 0.23 0.09 -0.55 8.46 8.05 3i3tG1 SER 401 HA -0.13 0.24 1.04 -0.75 4.49 4.89 3i3tG1 SER 401 HB2 0.32 0.01 -0.00 -0.04 3.95 4.24 3i3tG1 SER 401 HB3 0.10 -0.06 -0.03 -0.04 3.93 3.89 3i3tG1 LEU 402 H -0.35 0.76 0.32 -0.55 8.37 8.55 3i3tG1 LEU 402 HA -0.47 0.15 0.55 -0.75 4.35 3.82 3i3tG1 LEU 402 HB2 -0.39 -0.05 0.04 -0.04 1.64 1.20 3i3tG1 LEU 402 HB3 -0.42 0.14 -0.11 -0.04 1.64 1.20 3i3tG1 LEU 402 HG -0.74 -0.03 -0.20 -0.04 1.64 0.63 3i3tG1 LEU 402 HD13 -0.81 -0.02 -0.16 -0.04 0.93 -0.10 3i3tG1 LEU 402 HD23 -1.32 0.04 -0.16 -0.04 0.89 -0.59 3i3tG1 PRO 403 HA -0.07 0.08 0.52 -0.51 4.44 4.46 3i3tG1 PRO 403 HB2 -0.01 0.00 -0.09 -0.04 2.28 2.14 3i3tG1 PRO 403 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3i3tG1 PRO 403 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 3i3tG1 PRO 403 HG3 0.07 0.09 -0.01 -0.04 2.03 2.14 3i3tG1 PRO 403 HD2 -0.08 0.13 0.24 -0.04 3.68 3.93 3i3tG1 PRO 403 HD3 0.07 0.21 0.25 -0.04 3.65 4.14 3i3tG1 ILE 404 H -0.05 0.20 0.10 -0.55 8.25 7.95 3i3tG1 ILE 404 HA -0.05 0.24 0.97 -0.75 4.18 4.58 3i3tG1 ILE 404 HB -0.05 -0.07 0.04 -0.04 1.89 1.77 3i3tG1 ILE 404 HG12 -0.10 -0.02 -0.28 -0.04 1.49 1.05 3i3tG1 ILE 404 HG13 -0.08 0.03 -0.20 -0.04 1.21 0.91 3i3tG1 ILE 404 HG23 -0.03 0.08 -0.14 -0.04 0.93 0.80 3i3tG1 ILE 404 HD13 -0.11 0.02 -0.48 -0.04 0.88 0.26 3i3tG1 PRO 405 HA -0.00 -0.01 0.39 -0.51 4.44 4.31 3i3tG1 PRO 405 HB2 0.01 0.05 -0.19 -0.04 2.28 2.10 3i3tG1 PRO 405 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 3i3tG1 PRO 405 HG2 0.01 -0.03 -0.16 -0.04 2.03 1.80 3i3tG1 PRO 405 HG3 0.01 0.08 -0.09 -0.04 2.03 1.99 3i3tG1 PRO 405 HD2 -0.01 0.13 0.03 -0.04 3.68 3.79 3i3tG1 PRO 405 HD3 -0.03 0.29 0.01 -0.04 3.65 3.88 3i3tG1 LYS 406 H 0.00 0.04 0.14 -0.55 8.42 8.05 3i3tG1 LYS 406 HA -0.00 0.16 0.66 -0.75 4.32 4.38 3i3tG1 LYS 406 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 3i3tG1 LYS 406 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 3i3tG1 LYS 406 HG2 0.00 0.03 0.17 -0.04 1.46 1.62 3i3tG1 LYS 406 HG3 0.00 -0.15 0.16 -0.04 1.46 1.43 3i3tG1 LYS 406 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 3i3tG1 LYS 406 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3i3tG1 LYS 406 HE2 0.00 0.04 0.05 -0.04 2.99 3.03 3i3tG1 LYS 406 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 3i3tG1 LYS 407 H 0.00 -0.04 -0.05 -0.55 8.42 7.79 3i3tG1 LYS 407 HA 0.00 0.01 0.11 -0.75 4.32 3.69 3i3tG1 LYS 407 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 3i3tG1 LYS 407 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3i3tG1 LYS 407 HG2 0.01 0.07 -0.40 -0.04 1.46 1.10 3i3tG1 LYS 407 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 3i3tG1 LYS 407 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 3i3tG1 LYS 407 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 3i3tG1 LYS 407 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 3i3tG1 LYS 407 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 3i3tG1 VAL 414 HA 0.02 -0.17 0.17 -0.75 4.13 3.39 3i3tG1 VAL 414 HB 0.01 0.24 0.10 -0.04 2.12 2.43 3i3tG1 VAL 414 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 3i3tG1 VAL 414 HG23 0.00 0.01 -0.72 -0.04 0.95 0.21 3i3tG1 SER 415 H 0.04 0.02 0.15 -0.55 8.46 8.13 3i3tG1 SER 415 HA 0.04 0.26 1.13 -0.75 4.49 5.17 3i3tG1 SER 415 HB2 0.06 0.08 0.24 -0.04 3.95 4.28 3i3tG1 SER 415 HB3 0.03 0.08 0.07 -0.04 3.93 4.08 3i3tG1 LEU 416 H 0.12 0.82 0.27 -0.55 8.37 9.03 3i3tG1 LEU 416 HA 0.08 0.13 0.37 -0.75 4.35 4.18 3i3tG1 LEU 416 HB2 0.24 0.09 0.03 -0.04 1.64 1.96 3i3tG1 LEU 416 HB3 0.16 -0.05 0.15 -0.04 1.64 1.86 3i3tG1 LEU 416 HG 0.25 -0.05 -0.18 -0.04 1.64 1.62 3i3tG1 LEU 416 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3i3tG1 LEU 416 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 3i3tG1 ARG 417 H 0.11 0.13 -0.18 -0.55 8.46 7.97 3i3tG1 ARG 417 HA 0.15 0.09 0.42 -0.75 4.34 4.25 3i3tG1 ARG 417 HB2 0.13 0.04 0.10 -0.04 1.90 2.12 3i3tG1 ARG 417 HB3 0.11 -0.02 0.07 -0.04 1.80 1.92 3i3tG1 ARG 417 HG2 0.23 0.00 -0.22 -0.04 1.67 1.64 3i3tG1 ARG 417 HG3 0.42 0.01 0.05 -0.04 1.67 2.10 3i3tG1 ARG 417 HD2 0.11 0.01 0.03 -0.04 3.22 3.32 3i3tG1 ARG 417 HD3 0.10 0.00 -0.02 -0.04 3.22 3.27 3i3tG1 ASP 418 H 0.08 0.17 -0.27 -0.55 8.40 7.84 3i3tG1 ASP 418 HA 0.10 0.04 0.53 -0.75 4.63 4.54 3i3tG1 ASP 418 HB2 0.04 0.25 0.11 -0.04 2.71 3.07 3i3tG1 ASP 418 HB3 0.04 0.00 0.03 -0.04 2.70 2.73 3i3tG1 CYS 419 H 0.02 0.33 -0.31 -0.55 8.50 7.99 3i3tG1 CYS 419 HA -0.06 0.09 0.43 -0.75 4.58 4.30 3i3tG1 CYS 419 HB2 -0.16 0.10 0.09 -0.04 2.97 2.96 3i3tG1 CYS 419 HB3 -0.24 0.02 -0.02 -0.04 2.97 2.69 3i3tG1 PHE 420 H 0.03 0.31 -0.20 -0.55 8.34 7.92 3i3tG1 PHE 420 HA -0.24 0.09 0.60 -0.75 4.62 4.31 3i3tG1 PHE 420 HB2 -0.75 0.06 0.14 -0.04 3.15 2.56 3i3tG1 PHE 420 HB3 -1.82 0.01 -0.08 -0.04 3.06 1.14 3i3tG1 PHE 420 HD2 -0.33 0.08 -0.07 -0.04 7.28 6.91 3i3tG1 PHE 420 HE2 -0.24 -0.01 -0.12 -0.04 7.38 6.97 3i3tG1 PHE 420 HZ -0.25 -0.01 -0.13 -0.04 7.32 6.88 3i3tG1 ASN 421 H 0.13 0.48 -0.06 -0.55 8.53 8.54 3i3tG1 ASN 421 HA 0.38 0.04 0.36 -0.75 4.76 4.79 3i3tG1 ASN 421 HB2 0.13 0.14 0.22 -0.04 2.88 3.33 3i3tG1 ASN 421 HB3 0.14 -0.04 0.00 -0.04 2.79 2.85 3i3tG1 ASN 421 HD21 0.14 -0.04 -0.02 -0.04 7.03 7.07 3i3tG1 ASN 421 HD22 0.12 -0.02 0.02 -0.04 7.74 7.81 3i3tG1 LEU 422 H 0.06 0.41 -0.39 -0.55 8.37 7.91 3i3tG1 LEU 422 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 3i3tG1 LEU 422 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 3i3tG1 LEU 422 HB3 0.01 0.17 -0.00 -0.04 1.64 1.78 3i3tG1 LEU 422 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3i3tG1 LEU 422 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3i3tG1 LEU 422 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.63 3i3tG1 PHE 423 H 0.11 0.30 -0.29 -0.55 8.34 7.91 3i3tG1 PHE 423 HA -0.09 -0.01 0.51 -0.75 4.62 4.28 3i3tG1 PHE 423 HB2 -0.27 0.09 0.23 -0.04 3.15 3.17 3i3tG1 PHE 423 HB3 -0.16 0.09 0.16 -0.04 3.06 3.11 3i3tG1 PHE 423 HD2 -0.14 0.01 0.02 -0.04 7.28 7.13 3i3tG1 PHE 423 HE2 -0.19 -0.00 -0.01 -0.04 7.38 7.13 3i3tG1 PHE 423 HZ -0.21 -0.05 -0.01 -0.04 7.32 7.01 3i3tG1 THR 424 H 0.11 0.21 -0.57 -0.55 8.28 7.48 3i3tG1 THR 424 HA -0.01 0.22 0.41 -0.75 4.39 4.26 3i3tG1 THR 424 HB 0.28 0.07 0.11 -0.04 4.32 4.74 3i3tG1 THR 424 HG23 0.23 -0.03 -0.06 -0.04 1.22 1.33 3i3tG1 LYS 425 H 0.04 0.17 -0.03 -0.55 8.42 8.04 3i3tG1 LYS 425 HA 0.03 -0.09 0.35 -0.75 4.32 3.86 3i3tG1 LYS 425 HB2 0.03 0.08 0.17 -0.04 1.87 2.11 3i3tG1 LYS 425 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 3i3tG1 LYS 425 HG2 0.01 0.22 -0.07 -0.04 1.46 1.58 3i3tG1 LYS 425 HG3 0.03 -0.08 0.07 -0.04 1.46 1.44 3i3tG1 LYS 425 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 3i3tG1 LYS 425 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3i3tG1 LYS 425 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 3i3tG1 LYS 425 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 3i3tG1 GLU 426 H 0.00 0.03 0.20 -0.55 8.60 8.29 3i3tG1 GLU 426 HA -0.03 0.21 0.66 -0.75 4.29 4.38 3i3tG1 GLU 426 HB2 -0.01 -0.07 0.18 -0.04 2.09 2.16 3i3tG1 GLU 426 HB3 -0.02 -0.05 -0.06 -0.04 1.99 1.82 3i3tG1 GLU 426 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 3i3tG1 GLU 426 HG3 -0.02 0.08 -0.01 -0.04 2.34 2.35 3i3tG1 GLU 427 H -0.04 0.58 0.34 -0.55 8.60 8.94 3i3tG1 GLU 427 HA -0.01 0.20 1.13 -0.75 4.29 4.85 3i3tG1 GLU 427 HB2 -0.03 -0.02 -0.13 -0.04 2.09 1.87 3i3tG1 GLU 427 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 3i3tG1 GLU 427 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.23 3i3tG1 GLU 427 HG3 -0.05 0.21 0.11 -0.04 2.34 2.58 3i3tG1 GLU 428 H -0.01 0.12 0.14 -0.55 8.60 8.30 3i3tG1 GLU 428 HA -0.01 0.32 0.83 -0.75 4.29 4.67 3i3tG1 GLU 428 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 3i3tG1 GLU 428 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 3i3tG1 GLU 428 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 3i3tG1 GLU 428 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 3i3tG1 LEU 429 H -0.01 0.59 0.25 -0.55 8.37 8.65 3i3tG1 LEU 429 HA -0.01 0.13 0.82 -0.75 4.35 4.53 3i3tG1 LEU 429 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.63 3i3tG1 LEU 429 HB3 -0.01 0.29 -0.04 -0.04 1.64 1.83 3i3tG1 LEU 429 HG -0.03 0.01 -0.13 -0.04 1.64 1.45 3i3tG1 LEU 429 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 3i3tG1 LEU 429 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 3i3tG1 GLU 430 H -0.01 0.26 -0.03 -0.55 8.60 8.28 3i3tG1 GLU 430 HA -0.00 0.23 0.84 -0.75 4.29 4.61 3i3tG1 GLU 430 HB2 -0.00 -0.06 0.01 -0.04 2.09 2.00 3i3tG1 GLU 430 HB3 -0.00 0.01 -0.28 -0.04 1.99 1.68 3i3tG1 GLU 430 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 3i3tG1 GLU 430 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.02 3i3tG1 SER 431 H -0.00 0.14 0.10 -0.55 8.46 8.15 3i3tG1 SER 431 HA -0.00 0.11 0.33 -0.75 4.49 4.18 3i3tG1 SER 431 HB2 -0.00 0.02 0.21 -0.04 3.95 4.14 3i3tG1 SER 431 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 3i3tG1 GLU 432 H -0.00 0.13 0.18 -0.55 8.60 8.36 3i3tG1 GLU 432 HA -0.00 0.10 0.34 -0.75 4.29 3.97 3i3tG1 GLU 432 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 3i3tG1 GLU 432 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 3i3tG1 GLU 432 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 3i3tG1 GLU 432 HG3 -0.00 -0.09 0.17 -0.04 2.34 2.38 3i3tG1 ASN 433 H -0.00 0.24 -0.69 -0.55 8.53 7.53 3i3tG1 ASN 433 HA -0.00 0.21 0.72 -0.75 4.76 4.93 3i3tG1 ASN 433 HB2 -0.01 0.02 0.03 -0.04 2.88 2.89 3i3tG1 ASN 433 HB3 -0.01 -0.07 -0.00 -0.04 2.79 2.67 3i3tG1 ASN 433 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 3i3tG1 ASN 433 HD22 -0.00 -0.08 -0.16 -0.04 7.74 7.45 3i3tG1 ALA 434 H -0.00 0.43 -0.57 -0.55 8.40 7.71 3i3tG1 ALA 434 HA -0.00 0.16 0.39 -0.75 4.34 4.13 3i3tG1 ALA 434 HB3 0.00 -0.00 -0.13 -0.04 1.41 1.24 3i3tG1 PRO 435 HA 0.00 0.09 0.56 -0.51 4.44 4.59 3i3tG1 PRO 435 HB2 0.01 0.03 -0.17 -0.04 2.28 2.11 3i3tG1 PRO 435 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 3i3tG1 PRO 435 HG2 0.00 -0.07 -0.06 -0.04 2.03 1.86 3i3tG1 PRO 435 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.01 3i3tG1 PRO 435 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 3i3tG1 PRO 435 HD3 -0.01 0.26 0.20 -0.04 3.65 4.07 3i3tG1 VAL 436 H 0.01 0.14 0.02 -0.55 8.24 7.85 3i3tG1 VAL 436 HA 0.01 0.14 0.37 -0.75 4.13 3.90 3i3tG1 VAL 436 HB 0.01 0.00 -0.23 -0.04 2.12 1.86 3i3tG1 VAL 436 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3i3tG1 VAL 436 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 3i3tG1 CYS 437 H 0.02 0.41 0.16 -0.55 8.50 8.54 3i3tG1 CYS 437 HA 0.09 0.10 0.44 -0.75 4.58 4.45 3i3tG1 CYS 437 HB2 0.06 0.14 0.17 -0.04 2.97 3.30 3i3tG1 CYS 437 HB3 0.03 -0.06 0.18 -0.04 2.97 3.07 3i3tG1 ASP 438 H 0.18 0.12 0.14 -0.55 8.40 8.29 3i3tG1 ASP 438 HA 0.00 0.24 0.49 -0.75 4.63 4.62 3i3tG1 ASP 438 HB2 0.26 -0.06 0.11 -0.04 2.71 2.98 3i3tG1 ASP 438 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 3i3tG1 ARG 439 H -0.19 -0.07 -0.05 -0.55 8.46 7.60 3i3tG1 ARG 439 HA -0.21 0.00 0.72 -0.75 4.34 4.09 3i3tG1 ARG 439 HB2 -0.25 0.00 0.17 -0.04 1.90 1.78 3i3tG1 ARG 439 HB3 -0.16 0.00 0.03 -0.04 1.80 1.63 3i3tG1 ARG 439 HG2 -0.37 0.00 0.02 -0.04 1.67 1.28 3i3tG1 ARG 439 HG3 -1.22 -0.04 -0.01 -0.04 1.67 0.36 3i3tG1 ARG 439 HD2 -0.20 0.00 0.01 -0.04 3.22 2.99 3i3tG1 ARG 439 HD3 -0.14 0.00 0.00 -0.04 3.22 3.05 3i3tG1 CYS 440 H -0.04 -0.01 0.02 -0.55 8.50 7.92 3i3tG1 CYS 440 HA -0.03 0.19 0.33 -0.75 4.58 4.32 3i3tG1 CYS 440 HB2 -0.01 0.10 0.07 -0.04 2.97 3.09 3i3tG1 CYS 440 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99 3i3tG1 ARG 441 H -0.02 -0.00 -0.59 -0.55 8.46 7.30 3i3tG1 ARG 441 HA -0.00 0.33 0.20 -0.75 4.34 4.11 3i3tG1 ARG 441 HB2 -0.01 0.11 -0.26 -0.04 1.90 1.70 3i3tG1 ARG 441 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 3i3tG1 ARG 441 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 3i3tG1 ARG 441 HG3 -0.03 0.02 -0.34 -0.04 1.67 1.29 3i3tG1 ARG 441 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3i3tG1 ARG 441 HD3 -0.03 0.02 -0.13 -0.04 3.22 3.05 3i3tG1 GLN 442 H 0.00 -0.07 -0.22 -0.55 8.47 7.63 3i3tG1 GLN 442 HA 0.00 0.27 0.86 -0.75 4.36 4.73 3i3tG1 GLN 442 HB2 -0.00 0.14 -0.14 -0.04 2.15 2.11 3i3tG1 GLN 442 HB3 0.00 -0.11 -0.06 -0.04 2.02 1.82 3i3tG1 GLN 442 HG2 0.00 -0.12 0.02 -0.04 2.40 2.26 3i3tG1 GLN 442 HG3 0.00 0.10 0.06 -0.04 2.39 2.50 3i3tG1 GLN 442 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 3i3tG1 GLN 442 HE22 0.00 0.02 -0.11 -0.04 7.69 7.56 3i3tG1 LYS 443 H 0.00 0.18 0.04 -0.55 8.42 8.08 3i3tG1 LYS 443 HA 0.01 0.35 0.51 -0.75 4.32 4.43 3i3tG1 LYS 443 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 3i3tG1 LYS 443 HB3 0.00 0.01 0.15 -0.04 1.79 1.92 3i3tG1 LYS 443 HG2 0.00 0.25 -0.32 -0.04 1.46 1.35 3i3tG1 LYS 443 HG3 0.00 -0.10 -0.17 -0.04 1.46 1.15 3i3tG1 LYS 443 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 3i3tG1 LYS 443 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 3i3tG1 LYS 443 HE2 0.00 0.14 -0.04 -0.04 2.99 3.05 3i3tG1 LYS 443 HE3 0.00 -0.07 -0.07 -0.04 2.99 2.82 3i3tG1 THR 444 H 0.01 0.16 -0.29 -0.55 8.28 7.60 3i3tG1 THR 444 HA 0.00 0.13 0.79 -0.75 4.39 4.56 3i3tG1 THR 444 HB 0.00 -0.02 -0.01 -0.04 4.32 4.26 3i3tG1 THR 444 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 3i3tG1 ARG 445 H 0.00 0.05 0.15 -0.55 8.46 8.10 3i3tG1 ARG 445 HA -0.00 0.12 0.49 -0.75 4.34 4.19 3i3tG1 ARG 445 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 3i3tG1 ARG 445 HB3 -0.00 0.06 0.08 -0.04 1.80 1.90 3i3tG1 ARG 445 HG2 -0.00 -0.02 0.10 -0.04 1.67 1.71 3i3tG1 ARG 445 HG3 0.00 -0.08 0.17 -0.04 1.67 1.71 3i3tG1 ARG 445 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 3i3tG1 ARG 445 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3i3tG1 SER 446 H -0.01 0.44 0.38 -0.55 8.46 8.72 3i3tG1 SER 446 HA -0.00 0.07 0.82 -0.75 4.49 4.62 3i3tG1 SER 446 HB2 -0.00 0.11 0.13 -0.04 3.95 4.14 3i3tG1 SER 446 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.93 3i3tG1 THR 447 H -0.02 0.54 0.39 -0.55 8.28 8.64 3i3tG1 THR 447 HA -0.02 0.39 1.07 -0.75 4.39 5.07 3i3tG1 THR 447 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 3i3tG1 THR 447 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.96 3i3tG1 LYS 448 H -0.04 0.55 0.36 -0.55 8.42 8.74 3i3tG1 LYS 448 HA -0.07 0.27 1.11 -0.75 4.32 4.88 3i3tG1 LYS 448 HB2 -0.05 -0.07 -0.02 -0.04 1.87 1.69 3i3tG1 LYS 448 HB3 -0.06 0.01 0.13 -0.04 1.79 1.83 3i3tG1 LYS 448 HG2 -0.09 0.04 -0.14 -0.04 1.46 1.22 3i3tG1 LYS 448 HG3 -0.08 0.01 0.00 -0.04 1.46 1.35 3i3tG1 LYS 448 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 3i3tG1 LYS 448 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 3i3tG1 LYS 448 HE2 -0.07 -0.00 -0.08 -0.04 2.99 2.79 3i3tG1 LYS 448 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 3i3tG1 LYS 449 H -0.09 0.44 0.28 -0.55 8.42 8.49 3i3tG1 LYS 449 HA -0.09 0.31 0.86 -0.75 4.32 4.65 3i3tG1 LYS 449 HB2 -0.04 -0.08 -0.12 -0.04 1.87 1.58 3i3tG1 LYS 449 HB3 -0.06 -0.13 0.05 -0.04 1.79 1.62 3i3tG1 LYS 449 HG2 -0.04 0.01 -0.40 -0.04 1.46 0.99 3i3tG1 LYS 449 HG3 -0.02 0.51 0.00 -0.04 1.46 1.91 3i3tG1 LYS 449 HD2 -0.02 -0.14 -0.05 -0.04 1.69 1.44 3i3tG1 LYS 449 HD3 -0.01 -0.10 -0.11 -0.04 1.68 1.42 3i3tG1 LYS 449 HE2 0.02 0.19 0.03 -0.04 2.99 3.18 3i3tG1 LYS 449 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 3i3tG1 LEU 450 H -0.16 0.34 0.21 -0.55 8.37 8.21 3i3tG1 LEU 450 HA -0.15 0.43 1.08 -0.75 4.35 4.97 3i3tG1 LEU 450 HB2 -0.47 0.26 0.24 -0.04 1.64 1.63 3i3tG1 LEU 450 HB3 -0.38 -0.07 0.03 -0.04 1.64 1.18 3i3tG1 LEU 450 HG -0.26 -0.06 0.01 -0.04 1.64 1.29 3i3tG1 LEU 450 HD13 -0.19 0.01 -0.15 -0.04 0.93 0.56 3i3tG1 LEU 450 HD23 -0.67 0.01 0.04 -0.04 0.89 0.23 3i3tG1 THR 451 H -0.05 0.39 0.41 -0.55 8.28 8.49 3i3tG1 THR 451 HA 0.08 0.26 0.69 -0.75 4.39 4.66 3i3tG1 THR 451 HB 0.08 0.10 -0.15 -0.04 4.32 4.31 3i3tG1 THR 451 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 3i3tG1 VAL 452 H 0.11 0.81 0.31 -0.55 8.24 8.92 3i3tG1 VAL 452 HA -0.01 0.09 0.72 -0.75 4.13 4.18 3i3tG1 VAL 452 HB -0.31 -0.01 -0.02 -0.04 2.12 1.74 3i3tG1 VAL 452 HG13 -0.85 -0.02 -0.23 -0.04 0.97 -0.17 3i3tG1 VAL 452 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 3i3tG1 GLN 453 H 0.05 0.49 0.42 -0.55 8.47 8.89 3i3tG1 GLN 453 HA 0.07 -0.00 0.60 -0.75 4.36 4.27 3i3tG1 GLN 453 HB2 0.23 -0.01 -0.16 -0.04 2.15 2.17 3i3tG1 GLN 453 HB3 0.02 0.03 -0.10 -0.04 2.02 1.92 3i3tG1 GLN 453 HG2 -0.11 -0.02 -0.11 -0.04 2.40 2.12 3i3tG1 GLN 453 HG3 -0.15 0.00 -0.13 -0.04 2.39 2.08 3i3tG1 GLN 453 HE21 0.03 -0.07 0.02 -0.04 6.97 6.90 3i3tG1 GLN 453 HE22 -0.08 0.03 0.03 -0.04 7.69 7.62 3i3tG1 ARG 454 H -0.09 0.45 0.25 -0.55 8.46 8.52 3i3tG1 ARG 454 HA -0.08 0.15 0.80 -0.75 4.34 4.46 3i3tG1 ARG 454 HB2 -0.45 -0.11 0.06 -0.04 1.90 1.36 3i3tG1 ARG 454 HB3 -0.47 0.08 -0.09 -0.04 1.80 1.28 3i3tG1 ARG 454 HG2 -0.44 0.07 0.03 -0.04 1.67 1.28 3i3tG1 ARG 454 HG3 -0.47 0.00 -0.13 -0.04 1.67 1.03 3i3tG1 ARG 454 HD2 -1.74 -0.06 -0.13 -0.04 3.22 1.25 3i3tG1 ARG 454 HD3 -1.99 0.09 -0.09 -0.04 3.22 1.19 3i3tG1 PHE 455 H 0.27 0.15 0.10 -0.55 8.34 8.31 3i3tG1 PHE 455 HA 0.18 0.14 0.79 -0.75 4.62 4.98 3i3tG1 PHE 455 HB2 0.07 -0.04 0.05 -0.04 3.15 3.20 3i3tG1 PHE 455 HB3 0.28 0.14 -0.07 -0.04 3.06 3.36 3i3tG1 PHE 455 HD2 0.20 0.01 -0.10 -0.04 7.28 7.35 3i3tG1 PHE 455 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.31 3i3tG1 PHE 455 HZ 0.12 0.07 -0.16 -0.04 7.32 7.31 3i3tG1 PRO 456 HA 0.07 0.20 0.44 -0.51 4.44 4.64 3i3tG1 PRO 456 HB2 0.13 0.19 -0.12 -0.04 2.28 2.44 3i3tG1 PRO 456 HB3 -0.00 0.03 -0.65 -0.04 2.02 1.36 3i3tG1 PRO 456 HG2 0.28 -0.06 -0.38 -0.04 2.03 1.83 3i3tG1 PRO 456 HG3 0.23 0.04 -0.08 -0.04 2.03 2.18 3i3tG1 PRO 456 HD2 0.43 -0.01 0.07 -0.04 3.68 4.12 3i3tG1 PRO 456 HD3 0.19 0.10 0.10 -0.04 3.65 4.01 3i3tG1 ARG 457 H 0.06 0.33 0.20 -0.55 8.46 8.50 3i3tG1 ARG 457 HA 0.10 -0.01 0.64 -0.75 4.34 4.32 3i3tG1 ARG 457 HB2 -0.03 0.02 0.17 -0.04 1.90 2.01 3i3tG1 ARG 457 HB3 0.01 -0.08 0.08 -0.04 1.80 1.77 3i3tG1 ARG 457 HG2 0.02 -0.03 0.09 -0.04 1.67 1.72 3i3tG1 ARG 457 HG3 -0.02 0.21 0.10 -0.04 1.67 1.92 3i3tG1 ARG 457 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 3i3tG1 ARG 457 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3i3tG1 ILE 458 H 0.05 0.77 0.14 -0.55 8.25 8.65 3i3tG1 ILE 458 HA 0.32 0.27 0.97 -0.75 4.18 4.99 3i3tG1 ILE 458 HB 0.22 -0.06 -0.01 -0.04 1.89 2.00 3i3tG1 ILE 458 HG12 -0.16 -0.05 -0.08 -0.04 1.49 1.16 3i3tG1 ILE 458 HG13 0.08 -0.06 -0.04 -0.04 1.21 1.15 3i3tG1 ILE 458 HG23 0.59 -0.00 -0.14 -0.04 0.93 1.34 3i3tG1 ILE 458 HD13 0.04 0.04 -0.12 -0.04 0.88 0.80 3i3tG1 LEU 459 H 0.31 0.52 0.05 -0.55 8.37 8.70 3i3tG1 LEU 459 HA 0.17 0.15 0.68 -0.75 4.35 4.60 3i3tG1 LEU 459 HB2 -0.46 0.04 -0.08 -0.04 1.64 1.10 3i3tG1 LEU 459 HB3 -0.13 -0.13 -0.02 -0.04 1.64 1.32 3i3tG1 LEU 459 HG -0.11 0.04 -0.11 -0.04 1.64 1.42 3i3tG1 LEU 459 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.43 3i3tG1 LEU 459 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 3i3tG1 VAL 460 H 0.08 0.30 0.07 -0.55 8.24 8.14 3i3tG1 VAL 460 HA -0.23 0.27 0.96 -0.75 4.13 4.38 3i3tG1 VAL 460 HB -0.14 0.08 0.25 -0.04 2.12 2.27 3i3tG1 VAL 460 HG13 -0.52 -0.03 -0.14 -0.04 0.97 0.24 3i3tG1 VAL 460 HG23 -0.19 0.01 -0.14 -0.04 0.95 0.60 3i3tG1 LEU 461 H -0.14 0.65 0.29 -0.55 8.37 8.63 3i3tG1 LEU 461 HA -0.19 0.21 1.14 -0.75 4.35 4.76 3i3tG1 LEU 461 HB2 -0.04 -0.06 0.10 -0.04 1.64 1.59 3i3tG1 LEU 461 HB3 -0.19 0.05 -0.10 -0.04 1.64 1.35 3i3tG1 LEU 461 HG 0.01 -0.02 -0.37 -0.04 1.64 1.22 3i3tG1 LEU 461 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.79 3i3tG1 LEU 461 HD23 -0.18 0.03 -0.13 -0.04 0.89 0.58 3i3tG1 HIS 462 H -0.18 1.05 0.40 -0.55 8.41 9.13 3i3tG1 HIS 462 HA -0.34 0.16 0.80 -0.75 4.63 4.49 3i3tG1 HIS 462 HB2 -0.26 -0.06 -0.13 -0.04 3.26 2.77 3i3tG1 HIS 462 HB3 -0.24 0.03 0.03 -0.04 3.20 2.97 3i3tG1 HIS 462 HD2 -0.83 0.05 -0.09 -0.04 6.97 6.05 3i3tG1 HIS 462 HE1 0.13 -0.01 -0.14 -0.04 7.75 7.69 3i3tG1 LEU 463 H -0.29 0.76 0.37 -0.55 8.37 8.66 3i3tG1 LEU 463 HA -0.28 0.11 0.59 -0.75 4.35 4.03 3i3tG1 LEU 463 HB2 -0.07 -0.03 0.30 -0.04 1.64 1.79 3i3tG1 LEU 463 HB3 -0.12 0.03 0.03 -0.04 1.64 1.55 3i3tG1 LEU 463 HG -0.14 0.02 -0.02 -0.04 1.64 1.46 3i3tG1 LEU 463 HD13 -0.02 0.08 -0.06 -0.04 0.93 0.89 3i3tG1 LEU 463 HD23 -0.15 -0.03 -0.15 -0.04 0.89 0.52 3i3tG1 ASN 464 H -0.28 0.96 0.30 -0.55 8.53 8.96 3i3tG1 ASN 464 HA -0.45 0.03 0.37 -0.75 4.76 3.96 3i3tG1 ASN 464 HB2 -0.20 0.05 -0.21 -0.04 2.88 2.47 3i3tG1 ASN 464 HB3 -0.09 -0.05 0.09 -0.04 2.79 2.70 3i3tG1 ASN 464 HD21 0.14 -0.04 -0.07 -0.04 7.03 7.01 3i3tG1 ASN 464 HD22 0.04 0.03 -0.07 -0.04 7.74 7.71 3i3tG1 ARG 465 H -0.35 0.63 0.12 -0.55 8.46 8.30 3i3tG1 ARG 465 HA -0.23 0.08 0.19 -0.75 4.34 3.63 3i3tG1 ARG 465 HB2 -0.35 -0.06 0.20 -0.04 1.90 1.65 3i3tG1 ARG 465 HB3 -0.30 -0.01 0.28 -0.04 1.80 1.74 3i3tG1 ARG 465 HG2 -0.11 0.03 -0.04 -0.04 1.67 1.51 3i3tG1 ARG 465 HG3 -0.08 0.05 -0.01 -0.04 1.67 1.59 3i3tG1 ARG 465 HD2 0.05 -0.14 0.06 -0.04 3.22 3.15 3i3tG1 ARG 465 HD3 -0.08 0.02 0.07 -0.04 3.22 3.19 3i3tG1 PHE 466 H -0.10 0.81 0.48 -0.55 8.34 8.98 3i3tG1 PHE 466 HA -0.04 0.23 1.05 -0.75 4.62 5.10 3i3tG1 PHE 466 HB2 -0.02 0.01 -0.06 -0.04 3.15 3.03 3i3tG1 PHE 466 HB3 -0.03 -0.03 -0.03 -0.04 3.06 2.93 3i3tG1 PHE 466 HD2 -0.04 0.04 -0.17 -0.04 7.28 7.06 3i3tG1 PHE 466 HE2 0.02 -0.02 -0.13 -0.04 7.38 7.21 3i3tG1 PHE 466 HZ 0.14 -0.07 -0.11 -0.04 7.32 7.23 3i3tG1 SER 467 H 0.10 0.54 0.29 -0.55 8.46 8.85 3i3tG1 SER 467 HA 0.05 0.13 0.80 -0.75 4.49 4.71 3i3tG1 SER 467 HB2 0.02 0.06 0.10 -0.04 3.95 4.08 3i3tG1 SER 467 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 3i3tG1 ALA 468 H 0.03 0.14 0.15 -0.55 8.40 8.17 3i3tG1 ALA 468 HA 0.01 0.23 0.90 -0.75 4.34 4.72 3i3tG1 ALA 468 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 3i3tG1 SER 469 H 0.01 0.48 0.23 -0.55 8.46 8.64 3i3tG1 SER 469 HA 0.01 0.04 0.49 -0.75 4.49 4.27 3i3tG1 SER 469 HB2 0.01 0.19 -0.43 -0.04 3.95 3.68 3i3tG1 SER 469 HB3 0.01 -0.14 -0.12 -0.04 3.93 3.64 3i3tG1 ARG 470 H 0.00 0.10 0.12 -0.55 8.46 8.13 3i3tG1 ARG 470 HA 0.00 0.13 0.57 -0.75 4.34 4.29 3i3tG1 ARG 470 HB2 0.00 -0.04 0.20 -0.04 1.90 2.03 3i3tG1 ARG 470 HB3 0.00 0.02 0.09 -0.04 1.80 1.88 3i3tG1 ARG 470 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 3i3tG1 ARG 470 HG3 0.00 0.05 0.06 -0.04 1.67 1.74 3i3tG1 ARG 470 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 3i3tG1 ARG 470 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 3i3tG1 GLY 471 H 0.01 0.02 0.03 -0.55 8.43 7.94 3i3tG1 GLY 471 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 3i3tG1 GLY 471 HA3 0.01 -0.02 0.27 -0.51 4.01 3.77 3i3tG1 SER 472 H 0.01 0.05 -0.21 -0.55 8.46 7.76 3i3tG1 SER 472 HA 0.02 0.23 0.74 -0.75 4.49 4.72 3i3tG1 SER 472 HB2 0.04 -0.02 0.11 -0.04 3.95 4.03 3i3tG1 SER 472 HB3 0.03 -0.00 -0.35 -0.04 3.93 3.56 3i3tG1 ILE 473 H 0.02 0.18 0.18 -0.55 8.25 8.08 3i3tG1 ILE 473 HA 0.01 0.35 0.97 -0.75 4.18 4.75 3i3tG1 ILE 473 HB -0.04 -0.07 0.02 -0.04 1.89 1.76 3i3tG1 ILE 473 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 3i3tG1 ILE 473 HG13 -0.02 0.04 -0.18 -0.04 1.21 1.02 3i3tG1 ILE 473 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 3i3tG1 ILE 473 HD13 0.01 -0.03 0.07 -0.04 0.88 0.89 3i3tG1 LYS 474 H 0.03 0.61 0.35 -0.55 8.42 8.86 3i3tG1 LYS 474 HA -0.02 0.06 0.93 -0.75 4.32 4.54 3i3tG1 LYS 474 HB2 0.01 0.03 -0.01 -0.04 1.87 1.85 3i3tG1 LYS 474 HB3 -0.01 0.09 0.07 -0.04 1.79 1.90 3i3tG1 LYS 474 HG2 0.01 0.02 -0.55 -0.04 1.46 0.90 3i3tG1 LYS 474 HG3 0.01 0.00 -0.15 -0.04 1.46 1.27 3i3tG1 LYS 474 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.64 3i3tG1 LYS 474 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 3i3tG1 LYS 474 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3i3tG1 LYS 474 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 3i3tG1 LYS 475 H -0.05 -0.01 0.19 -0.55 8.42 8.00 3i3tG1 LYS 475 HA -0.08 0.34 0.78 -0.75 4.32 4.61 3i3tG1 LYS 475 HB2 -0.11 -0.12 0.06 -0.04 1.87 1.66 3i3tG1 LYS 475 HB3 -0.08 -0.07 0.13 -0.04 1.79 1.73 3i3tG1 LYS 475 HG2 -0.12 0.12 -0.36 -0.04 1.46 1.07 3i3tG1 LYS 475 HG3 -0.23 0.09 0.05 -0.04 1.46 1.33 3i3tG1 LYS 475 HD2 -0.08 -0.09 -0.17 -0.04 1.69 1.31 3i3tG1 LYS 475 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.56 3i3tG1 LYS 475 HE2 -0.07 0.10 -0.05 -0.04 2.99 2.93 3i3tG1 LYS 475 HE3 -0.16 -0.02 -0.06 -0.04 2.99 2.71 3i3tG1 SER 476 H -0.14 0.42 -0.10 -0.55 8.46 8.09 3i3tG1 SER 476 HA -0.04 0.07 0.76 -0.75 4.49 4.53 3i3tG1 SER 476 HB2 -0.10 -0.00 -0.02 -0.04 3.95 3.79 3i3tG1 SER 476 HB3 -0.05 -0.04 -0.04 -0.04 3.93 3.75 3i3tG1 SER 477 H -0.03 0.14 0.04 -0.55 8.46 8.06 3i3tG1 SER 477 HA -0.03 0.24 0.73 -0.75 4.49 4.67 3i3tG1 SER 477 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.89 3i3tG1 SER 477 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 3i3tG1 VAL 478 H -0.03 -0.05 -0.22 -0.55 8.24 7.40 3i3tG1 VAL 478 HA -0.01 -0.04 0.43 -0.75 4.13 3.76 3i3tG1 VAL 478 HB -0.02 -0.06 -0.03 -0.04 2.12 1.97 3i3tG1 VAL 478 HG13 -0.00 0.11 -0.10 -0.04 0.97 0.93 3i3tG1 VAL 478 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.94 3i3tG1 GLY 479 H -0.00 -0.02 0.25 -0.55 8.43 8.11 3i3tG1 GLY 479 HA2 0.02 0.05 0.53 -0.51 4.01 4.11 3i3tG1 GLY 479 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.79 3i3tG1 VAL 480 H 0.07 0.27 0.18 -0.55 8.24 8.21 3i3tG1 VAL 480 HA 0.04 0.26 0.64 -0.75 4.13 4.32 3i3tG1 VAL 480 HB 0.19 0.08 0.06 -0.04 2.12 2.41 3i3tG1 VAL 480 HG13 0.13 -0.05 -0.36 -0.04 0.97 0.64 3i3tG1 VAL 480 HG23 0.03 0.06 -0.24 -0.04 0.95 0.75 3i3tG1 ASP 481 H 0.02 0.58 0.25 -0.55 8.40 8.70 3i3tG1 ASP 481 HA -0.28 0.20 0.71 -0.75 4.63 4.51 3i3tG1 ASP 481 HB2 -0.07 0.06 0.06 -0.04 2.71 2.73 3i3tG1 ASP 481 HB3 -0.02 -0.02 0.27 -0.04 2.70 2.90 3i3tG1 PHE 482 H -0.86 0.42 0.22 -0.55 8.34 7.57 3i3tG1 PHE 482 HA 0.09 0.02 0.94 -0.75 4.62 4.92 3i3tG1 PHE 482 HB2 0.25 0.05 -0.06 -0.04 3.15 3.35 3i3tG1 PHE 482 HB3 0.11 -0.04 -0.12 -0.04 3.06 2.97 3i3tG1 PHE 482 HD2 0.07 -0.01 -0.25 -0.04 7.28 7.05 3i3tG1 PHE 482 HE2 -0.02 0.09 -0.10 -0.04 7.38 7.32 3i3tG1 PHE 482 HZ -0.01 -0.01 -0.16 -0.04 7.32 7.10 3i3tG1 PRO 483 HA 0.12 0.03 0.41 -0.51 4.44 4.49 3i3tG1 PRO 483 HB2 0.23 -0.03 -0.37 -0.04 2.28 2.07 3i3tG1 PRO 483 HB3 0.13 0.05 0.01 -0.04 2.02 2.17 3i3tG1 PRO 483 HG2 0.10 -0.01 0.14 -0.04 2.03 2.21 3i3tG1 PRO 483 HG3 0.10 0.04 0.10 -0.04 2.03 2.24 3i3tG1 PRO 483 HD2 0.26 0.11 0.16 -0.04 3.68 4.17 3i3tG1 PRO 483 HD3 0.19 0.09 0.30 -0.04 3.65 4.19 3i3tG1 LEU 484 H 0.14 0.10 0.21 -0.55 8.37 8.27 3i3tG1 LEU 484 HA 0.29 0.17 0.74 -0.75 4.35 4.80 3i3tG1 LEU 484 HB2 0.10 -0.05 0.18 -0.04 1.64 1.82 3i3tG1 LEU 484 HB3 0.24 0.05 -0.01 -0.04 1.64 1.87 3i3tG1 LEU 484 HG 0.02 0.04 0.01 -0.04 1.64 1.66 3i3tG1 LEU 484 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 3i3tG1 LEU 484 HD23 -0.21 -0.03 0.07 -0.04 0.89 0.68 3i3tG1 GLN 485 H 0.18 -0.07 0.06 -0.55 8.47 8.09 3i3tG1 GLN 485 HA 0.21 0.29 1.01 -0.75 4.36 5.12 3i3tG1 GLN 485 HB2 0.11 -0.05 0.09 -0.04 2.15 2.25 3i3tG1 GLN 485 HB3 0.12 0.06 0.01 -0.04 2.02 2.17 3i3tG1 GLN 485 HG2 0.17 -0.15 -0.21 -0.04 2.40 2.17 3i3tG1 GLN 485 HG3 0.11 -0.00 -0.00 -0.04 2.39 2.46 3i3tG1 GLN 485 HE21 0.21 0.04 -0.00 -0.04 6.97 7.18 3i3tG1 GLN 485 HE22 0.23 -0.07 -0.03 -0.04 7.69 7.77 3i3tG1 ARG 486 H 0.13 0.00 0.06 -0.55 8.46 8.10 3i3tG1 ARG 486 HA 0.11 0.41 1.03 -0.75 4.34 5.14 3i3tG1 ARG 486 HB2 0.07 -0.05 0.04 -0.04 1.90 1.91 3i3tG1 ARG 486 HB3 0.06 -0.05 0.21 -0.04 1.80 1.98 3i3tG1 ARG 486 HG2 0.04 0.08 -0.09 -0.04 1.67 1.66 3i3tG1 ARG 486 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 3i3tG1 ARG 486 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 3i3tG1 ARG 486 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 3i3tG1 LEU 487 H 0.18 0.82 0.02 -0.55 8.37 8.85 3i3tG1 LEU 487 HA 0.04 0.11 0.78 -0.75 4.35 4.54 3i3tG1 LEU 487 HB2 -0.11 0.05 -0.01 -0.04 1.64 1.53 3i3tG1 LEU 487 HB3 -0.10 0.00 -0.05 -0.04 1.64 1.45 3i3tG1 LEU 487 HG -0.13 -0.03 -0.37 -0.04 1.64 1.07 3i3tG1 LEU 487 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.75 3i3tG1 LEU 487 HD23 -0.69 0.01 -0.16 -0.04 0.89 0.01 3i3tG1 SER 488 H 0.01 0.20 -0.02 -0.55 8.46 8.11 3i3tG1 SER 488 HA -0.00 0.27 0.96 -0.75 4.49 4.96 3i3tG1 SER 488 HB2 0.01 0.04 -0.26 -0.04 3.95 3.69 3i3tG1 SER 488 HB3 0.02 -0.01 0.09 -0.04 3.93 3.98 3i3tG1 LEU 489 H -0.04 0.53 0.13 -0.55 8.37 8.44 3i3tG1 LEU 489 HA 0.10 0.28 1.36 -0.75 4.35 5.33 3i3tG1 LEU 489 HB2 0.29 -0.02 0.17 -0.04 1.64 2.04 3i3tG1 LEU 489 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.49 3i3tG1 LEU 489 HG 0.14 0.05 -0.10 -0.04 1.64 1.68 3i3tG1 LEU 489 HD13 -0.49 -0.03 -0.25 -0.04 0.93 0.12 3i3tG1 LEU 489 HD23 0.11 0.00 -0.08 -0.04 0.89 0.87 3i3tG1 GLY 490 H -0.08 0.20 -0.13 -0.55 8.43 7.88 3i3tG1 GLY 490 HA2 -0.09 0.12 0.37 -0.51 4.01 3.90 3i3tG1 GLY 490 HA3 -0.08 0.09 0.27 -0.51 4.01 3.77 3i3tG1 ASP 491 H -0.19 0.07 -0.29 -0.55 8.40 7.44 3i3tG1 ASP 491 HA -0.22 0.10 0.27 -0.75 4.63 4.03 3i3tG1 ASP 491 HB2 -0.73 -0.02 0.01 -0.04 2.71 1.94 3i3tG1 ASP 491 HB3 -0.70 0.04 0.05 -0.04 2.70 2.05 3i3tG1 PHE 492 H 0.07 0.44 -0.55 -0.55 8.34 7.75 3i3tG1 PHE 492 HA 0.08 0.27 1.03 -0.75 4.62 5.25 3i3tG1 PHE 492 HB2 0.11 0.02 0.02 -0.04 3.15 3.25 3i3tG1 PHE 492 HB3 0.17 0.01 0.10 -0.04 3.06 3.30 3i3tG1 PHE 492 HD2 -0.01 0.09 -0.09 -0.04 7.28 7.22 3i3tG1 PHE 492 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 3i3tG1 PHE 492 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 3i3tG1 ALA 493 H 0.17 0.39 -0.04 -0.55 8.40 8.38 3i3tG1 ALA 493 HA 0.27 0.15 0.74 -0.75 4.34 4.74 3i3tG1 ALA 493 HB3 0.40 -0.01 0.12 -0.04 1.41 1.88 3i3tG1 SER 494 H 0.15 0.27 0.15 -0.55 8.46 8.49 3i3tG1 SER 494 HA 0.06 0.22 0.51 -0.75 4.49 4.53 3i3tG1 SER 494 HB2 0.06 -0.08 0.04 -0.04 3.95 3.94 3i3tG1 SER 494 HB3 0.07 0.06 -0.12 -0.04 3.93 3.90 3i3tG1 SER 499 HA -0.17 -0.07 0.22 -0.75 4.49 3.72 3i3tG1 SER 499 HB2 -0.09 -0.06 0.03 -0.04 3.95 3.78 3i3tG1 SER 499 HB3 -0.08 -0.02 0.06 -0.04 3.93 3.85 3i3tG1 PRO 500 HA -0.28 0.07 0.41 -0.51 4.44 4.13 3i3tG1 PRO 500 HB2 -0.48 0.01 -0.14 -0.04 2.28 1.63 3i3tG1 PRO 500 HB3 -0.47 0.09 0.04 -0.04 2.02 1.64 3i3tG1 PRO 500 HG2 -0.95 -0.14 -0.05 -0.04 2.03 0.85 3i3tG1 PRO 500 HG3 -2.86 0.07 -0.03 -0.04 2.03 -0.82 3i3tG1 PRO 500 HD2 -0.47 0.01 0.05 -0.04 3.68 3.22 3i3tG1 PRO 500 HD3 -0.49 0.22 0.13 -0.04 3.65 3.47 3i3tG1 VAL 501 H -0.27 0.18 0.21 -0.55 8.24 7.80 3i3tG1 VAL 501 HA -0.07 0.20 1.11 -0.75 4.13 4.62 3i3tG1 VAL 501 HB -0.08 -0.08 0.18 -0.04 2.12 2.10 3i3tG1 VAL 501 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 3i3tG1 VAL 501 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 3i3tG1 TYR 502 H 0.15 0.85 0.33 -0.55 8.29 9.07 3i3tG1 TYR 502 HA 0.12 0.25 0.73 -0.75 4.56 4.91 3i3tG1 TYR 502 HB2 -0.05 -0.07 -0.10 -0.04 3.06 2.80 3i3tG1 TYR 502 HB3 0.29 -0.02 -0.21 -0.04 2.98 3.01 3i3tG1 TYR 502 HD2 0.10 -0.05 -0.47 -0.04 7.15 6.69 3i3tG1 TYR 502 HE2 0.15 0.08 -0.23 -0.04 6.85 6.81 3i3tG1 GLN 503 H 0.40 0.57 0.30 -0.55 8.47 9.19 3i3tG1 GLN 503 HA 0.37 0.06 0.73 -0.75 4.36 4.77 3i3tG1 GLN 503 HB2 0.18 0.12 0.09 -0.04 2.15 2.50 3i3tG1 GLN 503 HB3 0.19 0.04 0.16 -0.04 2.02 2.37 3i3tG1 GLN 503 HG2 0.21 -0.02 -0.26 -0.04 2.40 2.29 3i3tG1 GLN 503 HG3 0.24 0.16 0.14 -0.04 2.39 2.90 3i3tG1 GLN 503 HE21 0.09 -0.07 0.03 -0.04 6.97 6.97 3i3tG1 GLN 503 HE22 0.12 0.07 0.06 -0.04 7.69 7.89 3i3tG1 LEU 504 H 0.35 0.42 0.13 -0.55 8.37 8.73 3i3tG1 LEU 504 HA -0.33 0.07 0.54 -0.75 4.35 3.88 3i3tG1 LEU 504 HB2 0.01 0.09 0.17 -0.04 1.64 1.88 3i3tG1 LEU 504 HB3 0.34 -0.01 0.20 -0.04 1.64 2.13 3i3tG1 LEU 504 HG 0.18 -0.08 -0.11 -0.04 1.64 1.58 3i3tG1 LEU 504 HD13 -0.71 0.02 -0.08 -0.04 0.93 0.11 3i3tG1 LEU 504 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 3i3tG1 TYR 505 H -0.12 0.54 0.49 -0.55 8.29 8.65 3i3tG1 TYR 505 HA -0.19 0.19 1.04 -0.75 4.56 4.84 3i3tG1 TYR 505 HB2 -0.13 0.04 0.22 -0.04 3.06 3.15 3i3tG1 TYR 505 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 3i3tG1 TYR 505 HD2 0.03 0.03 -0.05 -0.04 7.15 7.12 3i3tG1 TYR 505 HE2 0.11 0.06 -0.38 -0.04 6.85 6.60 3i3tG1 ALA 506 H -0.26 0.27 0.37 -0.55 8.40 8.23 3i3tG1 ALA 506 HA 0.12 0.34 0.93 -0.75 4.34 4.97 3i3tG1 ALA 506 HB3 -0.48 0.02 0.02 -0.04 1.41 0.94 3i3tG1 LEU 507 H 0.14 0.54 0.44 -0.55 8.37 8.94 3i3tG1 LEU 507 HA 0.12 0.21 1.06 -0.75 4.35 4.98 3i3tG1 LEU 507 HB2 0.13 -0.09 0.11 -0.04 1.64 1.76 3i3tG1 LEU 507 HB3 0.08 -0.02 -0.16 -0.04 1.64 1.50 3i3tG1 LEU 507 HG -0.11 0.03 -0.08 -0.04 1.64 1.45 3i3tG1 LEU 507 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.86 3i3tG1 LEU 507 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 3i3tG1 CYS 508 H 0.19 0.74 0.42 -0.55 8.50 9.31 3i3tG1 CYS 508 HA 0.19 0.29 1.08 -0.75 4.58 5.38 3i3tG1 CYS 508 HB2 0.23 -0.05 0.25 -0.04 2.97 3.36 3i3tG1 CYS 508 HB3 0.31 -0.05 -0.05 -0.04 2.97 3.14 3i3tG1 ASN 509 H 0.26 0.83 0.41 -0.55 8.53 9.49 3i3tG1 ASN 509 HA 0.21 0.04 0.86 -0.75 4.76 5.12 3i3tG1 ASN 509 HB2 0.15 0.07 -0.04 -0.04 2.88 3.02 3i3tG1 ASN 509 HB3 0.13 -0.01 -0.03 -0.04 2.79 2.83 3i3tG1 ASN 509 HD21 0.12 -0.00 -0.07 -0.04 7.03 7.04 3i3tG1 ASN 509 HD22 0.12 0.06 -0.11 -0.04 7.74 7.76 3i3tG1 HIS 510 H 0.12 0.26 0.16 -0.55 8.41 8.42 3i3tG1 HIS 510 HA -0.35 0.29 0.93 -0.75 4.63 4.74 3i3tG1 HIS 510 HB2 -0.42 -0.07 -0.12 -0.04 3.26 2.61 3i3tG1 HIS 510 HB3 -0.30 0.06 0.02 -0.04 3.20 2.93 3i3tG1 HIS 510 HD2 -1.60 -0.08 -0.21 -0.04 6.97 5.04 3i3tG1 HIS 510 HE1 -0.22 0.26 -0.36 -0.04 7.75 7.38 3i3tG1 SER 511 H -0.49 0.52 0.30 -0.55 8.46 8.25 3i3tG1 SER 511 HA -0.11 0.19 0.90 -0.75 4.49 4.72 3i3tG1 SER 511 HB2 -0.05 0.00 -0.01 -0.04 3.95 3.85 3i3tG1 SER 511 HB3 -0.08 -0.08 0.22 -0.04 3.93 3.94 3i3tG1 GLY 512 H -0.09 0.37 0.18 -0.55 8.43 8.34 3i3tG1 GLY 512 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.77 3i3tG1 GLY 512 HA3 -0.15 0.22 0.88 -0.51 4.01 4.45 3i3tG1 SER 513 H -0.42 0.58 0.31 -0.55 8.46 8.39 3i3tG1 SER 513 HA -0.13 0.23 0.86 -0.75 4.49 4.69 3i3tG1 SER 513 HB2 -0.18 -0.04 0.22 -0.04 3.95 3.90 3i3tG1 SER 513 HB3 -0.25 0.07 -0.08 -0.04 3.93 3.62 3i3tG1 VAL 514 H -0.22 0.15 0.18 -0.55 8.24 7.80 3i3tG1 VAL 514 HA -0.13 0.12 0.05 -0.75 4.13 3.41 3i3tG1 VAL 514 HB -0.57 0.04 -0.08 -0.04 2.12 1.47 3i3tG1 VAL 514 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3i3tG1 VAL 514 HG23 -0.17 0.00 0.04 -0.04 0.95 0.78 3i3tG1 HIS 515 H -0.23 -0.04 -0.31 -0.55 8.41 7.29 3i3tG1 HIS 515 HA 0.02 0.17 0.40 -0.75 4.63 4.47 3i3tG1 HIS 515 HB2 0.12 -0.03 -0.06 -0.04 3.26 3.26 3i3tG1 HIS 515 HB3 0.11 0.03 0.04 -0.04 3.20 3.33 3i3tG1 HIS 515 HD2 0.01 0.05 -0.05 -0.04 6.97 6.93 3i3tG1 HIS 515 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 3i3tG1 TYR 516 H -0.16 0.24 -0.18 -0.55 8.29 7.64 3i3tG1 TYR 516 HA 0.10 0.12 0.63 -0.75 4.56 4.66 3i3tG1 TYR 516 HB2 0.06 0.02 0.11 -0.04 3.06 3.20 3i3tG1 TYR 516 HB3 0.08 0.12 -0.16 -0.04 2.98 2.99 3i3tG1 TYR 516 HD2 0.06 0.05 -0.22 -0.04 7.15 6.99 3i3tG1 TYR 516 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 3i3tG1 GLY 517 H 0.18 0.28 0.21 -0.55 8.43 8.55 3i3tG1 GLY 517 HA2 0.08 0.01 0.35 -0.51 4.01 3.94 3i3tG1 GLY 517 HA3 -0.36 0.17 0.75 -0.51 4.01 4.06 3i3tG1 HIS 518 H -0.37 0.53 0.37 -0.55 8.41 8.39 3i3tG1 HIS 518 HA -0.03 0.05 0.90 -0.75 4.63 4.80 3i3tG1 HIS 518 HB2 -0.03 0.01 -0.07 -0.04 3.26 3.13 3i3tG1 HIS 518 HB3 -0.07 0.01 0.07 -0.04 3.20 3.17 3i3tG1 HIS 518 HD2 0.03 -0.03 -0.27 -0.04 6.97 6.66 3i3tG1 HIS 518 HE1 0.05 -0.10 0.06 -0.04 7.75 7.71 3i3tG1 TYR 519 H -0.30 0.05 0.18 -0.55 8.29 7.67 3i3tG1 TYR 519 HA 0.02 0.45 1.21 -0.75 4.56 5.48 3i3tG1 TYR 519 HB2 -0.05 -0.19 -0.10 -0.04 3.06 2.68 3i3tG1 TYR 519 HB3 0.04 0.08 0.02 -0.04 2.98 3.08 3i3tG1 TYR 519 HD2 0.19 0.07 -0.05 -0.04 7.15 7.32 3i3tG1 TYR 519 HE2 0.22 0.18 -0.04 -0.04 6.85 7.17 3i3tG1 THR 520 H 0.20 0.44 0.32 -0.55 8.28 8.69 3i3tG1 THR 520 HA 0.14 0.15 0.60 -0.75 4.39 4.53 3i3tG1 THR 520 HB 0.17 0.18 0.19 -0.04 4.32 4.81 3i3tG1 THR 520 HG23 0.28 -0.03 -0.21 -0.04 1.22 1.21 3i3tG1 ALA 521 H 0.19 0.59 0.43 -0.55 8.40 9.06 3i3tG1 ALA 521 HA 0.15 0.34 1.15 -0.75 4.34 5.23 3i3tG1 ALA 521 HB3 0.08 -0.01 0.11 -0.04 1.41 1.54 3i3tG1 LEU 522 H 0.20 0.45 0.35 -0.55 8.37 8.82 3i3tG1 LEU 522 HA 0.32 0.30 0.99 -0.75 4.35 5.21 3i3tG1 LEU 522 HB2 0.23 -0.07 0.13 -0.04 1.64 1.89 3i3tG1 LEU 522 HB3 0.31 0.04 -0.03 -0.04 1.64 1.92 3i3tG1 LEU 522 HG 0.15 -0.08 -0.30 -0.04 1.64 1.36 3i3tG1 LEU 522 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.84 3i3tG1 LEU 522 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 3i3tG1 CYS 523 H 0.46 0.61 0.30 -0.55 8.50 9.32 3i3tG1 CYS 523 HA 0.10 0.22 1.30 -0.75 4.58 5.45 3i3tG1 CYS 523 HB2 0.32 -0.02 0.02 -0.04 2.97 3.26 3i3tG1 CYS 523 HB3 0.02 0.19 0.10 -0.04 2.97 3.24 3i3tG1 ARG 524 H -0.71 0.85 0.36 -0.55 8.46 8.41 3i3tG1 ARG 524 HA -0.96 0.09 0.98 -0.75 4.34 3.69 3i3tG1 ARG 524 HB2 -2.22 -0.11 0.09 -0.04 1.90 -0.37 3i3tG1 ARG 524 HB3 -0.75 0.06 0.33 -0.04 1.80 1.41 3i3tG1 ARG 524 HG2 -0.27 -0.06 -0.23 -0.04 1.67 1.07 3i3tG1 ARG 524 HG3 -0.46 0.25 0.05 -0.04 1.67 1.46 3i3tG1 ARG 524 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.01 3i3tG1 ARG 524 HD3 -0.18 -0.02 0.00 -0.04 3.22 2.98 3i3tG1 CYS 525 H -0.20 0.68 0.32 -0.55 8.50 8.75 3i3tG1 CYS 525 HA -0.06 0.18 0.43 -0.75 4.58 4.37 3i3tG1 CYS 525 HB2 0.02 -0.19 0.22 -0.04 2.97 2.97 3i3tG1 CYS 525 HB3 0.04 0.14 0.10 -0.04 2.97 3.21 3i3tG1 GLN 526 H -0.01 0.18 0.15 -0.55 8.47 8.24 3i3tG1 GLN 526 HA -0.02 0.08 0.34 -0.75 4.36 4.00 3i3tG1 GLN 526 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.25 3i3tG1 GLN 526 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 3i3tG1 GLN 526 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 3i3tG1 GLN 526 HG3 0.02 0.03 0.10 -0.04 2.39 2.50 3i3tG1 GLN 526 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 3i3tG1 GLN 526 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 3i3tG1 THR 527 H -0.00 0.11 -0.26 -0.55 8.28 7.57 3i3tG1 THR 527 HA -0.00 0.13 0.62 -0.75 4.39 4.39 3i3tG1 THR 527 HB 0.00 -0.01 0.20 -0.04 4.32 4.47 3i3tG1 THR 527 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 3i3tG1 GLY 528 H -0.04 0.37 -0.34 -0.55 8.43 7.87 3i3tG1 GLY 528 HA2 0.07 -0.02 0.33 -0.51 4.01 3.88 3i3tG1 GLY 528 HA3 0.02 0.09 0.80 -0.51 4.01 4.41 3i3tG1 TRP 529 H 0.22 0.08 0.23 -0.55 7.97 7.96 3i3tG1 TRP 529 HA 0.00 0.35 0.83 -0.75 4.62 5.04 3i3tG1 TRP 529 HB2 -0.05 0.11 0.05 -0.04 3.23 3.30 3i3tG1 TRP 529 HB3 -0.00 0.00 -0.09 -0.04 3.23 3.10 3i3tG1 TRP 529 HD1 -0.00 -0.11 -0.02 -0.04 7.22 7.05 3i3tG1 TRP 529 HE1 0.05 0.00 -0.02 -0.04 10.20 10.18 3i3tG1 TRP 529 HE3 0.07 -0.01 -0.46 -0.04 7.59 7.15 3i3tG1 TRP 529 HZ2 0.07 0.11 -0.06 -0.04 7.44 7.52 3i3tG1 TRP 529 HZ3 0.02 0.08 -0.36 -0.04 7.13 6.83 3i3tG1 TRP 529 HH2 0.00 -0.07 -0.41 -0.04 7.19 6.67 3i3tG1 HIS 530 H 0.30 0.55 0.33 -0.55 8.41 9.05 3i3tG1 HIS 530 HA 0.02 0.11 0.64 -0.75 4.63 4.64 3i3tG1 HIS 530 HB2 -0.17 0.02 -0.01 -0.04 3.26 3.07 3i3tG1 HIS 530 HB3 -0.37 0.03 -0.05 -0.04 3.20 2.75 3i3tG1 HIS 530 HD2 -0.08 -0.12 -0.26 -0.04 6.97 6.46 3i3tG1 HIS 530 HE1 -0.07 -0.07 -0.19 -0.04 7.75 7.37 3i3tG1 VAL 531 H 0.01 0.76 0.27 -0.55 8.24 8.74 3i3tG1 VAL 531 HA 0.12 0.17 1.08 -0.75 4.13 4.74 3i3tG1 VAL 531 HB 0.01 -0.03 0.00 -0.04 2.12 2.06 3i3tG1 VAL 531 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 3i3tG1 VAL 531 HG23 0.04 0.01 -0.08 -0.04 0.95 0.89 3i3tG1 TYR 532 H 0.25 0.70 0.34 -0.55 8.29 9.03 3i3tG1 TYR 532 HA 0.07 0.32 0.94 -0.75 4.56 5.12 3i3tG1 TYR 532 HB2 0.06 -0.13 0.17 -0.04 3.06 3.12 3i3tG1 TYR 532 HB3 0.04 0.00 0.03 -0.04 2.98 3.01 3i3tG1 TYR 532 HD2 0.06 -0.01 -0.17 -0.04 7.15 6.99 3i3tG1 TYR 532 HE2 0.04 0.07 -0.07 -0.04 6.85 6.85 3i3tG1 ASN 533 H 0.11 0.88 0.08 -0.55 8.53 9.05 3i3tG1 ASN 533 HA 0.20 0.10 0.97 -0.75 4.76 5.27 3i3tG1 ASN 533 HB2 0.12 0.02 -0.10 -0.04 2.88 2.87 3i3tG1 ASN 533 HB3 0.08 0.06 0.08 -0.04 2.79 2.96 3i3tG1 ASN 533 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.89 3i3tG1 ASN 533 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 3i3tG1 ASP 534 H 0.13 0.15 0.02 -0.55 8.40 8.16 3i3tG1 ASP 534 HA 0.06 0.04 0.35 -0.75 4.63 4.34 3i3tG1 ASP 534 HB2 0.13 0.09 -0.00 -0.04 2.71 2.89 3i3tG1 ASP 534 HB3 0.07 -0.01 0.25 -0.04 2.70 2.97 3i3tG1 SER 535 H 0.06 0.02 0.27 -0.55 8.46 8.26 3i3tG1 SER 535 HA 0.05 0.03 0.18 -0.75 4.49 3.99 3i3tG1 SER 535 HB2 0.03 -0.00 0.09 -0.04 3.95 4.02 3i3tG1 SER 535 HB3 0.04 -0.11 0.07 -0.04 3.93 3.89 3i3tG1 ARG 536 H 0.07 0.31 -0.82 -0.55 8.46 7.47 3i3tG1 ARG 536 HA 0.03 0.13 0.63 -0.75 4.34 4.37 3i3tG1 ARG 536 HB2 0.03 -0.09 -0.04 -0.04 1.90 1.76 3i3tG1 ARG 536 HB3 0.05 0.09 0.12 -0.04 1.80 2.02 3i3tG1 ARG 536 HG2 0.01 0.02 -0.28 -0.04 1.67 1.39 3i3tG1 ARG 536 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 3i3tG1 ARG 536 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3i3tG1 ARG 536 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3i3tG1 VAL 537 H 0.00 0.25 0.19 -0.55 8.24 8.13 3i3tG1 VAL 537 HA -0.14 0.37 1.08 -0.75 4.13 4.68 3i3tG1 VAL 537 HB -0.05 0.01 -0.05 -0.04 2.12 2.00 3i3tG1 VAL 537 HG13 -0.36 0.03 -0.17 -0.04 0.97 0.43 3i3tG1 VAL 537 HG23 0.08 -0.02 -0.51 -0.04 0.95 0.46 3i3tG1 SER 538 H -0.10 0.52 0.28 -0.55 8.46 8.61 3i3tG1 SER 538 HA 0.04 0.13 0.43 -0.75 4.49 4.33 3i3tG1 SER 538 HB2 0.01 -0.00 0.19 -0.04 3.95 4.11 3i3tG1 SER 538 HB3 -0.00 -0.05 -0.32 -0.04 3.93 3.53 3i3tG1 PRO 539 HA -0.14 0.31 0.65 -0.51 4.44 4.75 3i3tG1 PRO 539 HB2 -0.02 -0.06 0.01 -0.04 2.28 2.17 3i3tG1 PRO 539 HB3 -0.09 0.09 0.16 -0.04 2.02 2.14 3i3tG1 PRO 539 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3i3tG1 PRO 539 HG3 0.10 0.10 0.10 -0.04 2.03 2.29 3i3tG1 PRO 539 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 3i3tG1 PRO 539 HD3 0.07 0.17 0.23 -0.04 3.65 4.07 3i3tG1 VAL 540 H -0.04 0.46 0.15 -0.55 8.24 8.26 3i3tG1 VAL 540 HA -0.01 0.04 0.72 -0.75 4.13 4.13 3i3tG1 VAL 540 HB 0.03 0.02 -0.47 -0.04 2.12 1.66 3i3tG1 VAL 540 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 3i3tG1 VAL 540 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 3i3tG1 SER 541 H -0.03 0.11 0.16 -0.55 8.46 8.15 3i3tG1 SER 541 HA -0.00 0.21 0.44 -0.75 4.49 4.38 3i3tG1 SER 541 HB2 -0.02 0.05 0.19 -0.04 3.95 4.12 3i3tG1 SER 541 HB3 -0.02 0.13 0.14 -0.04 3.93 4.14 3i3tG1 GLU 542 H -0.03 0.23 0.21 -0.55 8.60 8.46 3i3tG1 GLU 542 HA -0.46 0.15 0.54 -0.75 4.29 3.76 3i3tG1 GLU 542 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 3i3tG1 GLU 542 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.12 3i3tG1 GLU 542 HG2 -0.09 -0.01 0.18 -0.04 2.34 2.38 3i3tG1 GLU 542 HG3 0.05 0.05 0.07 -0.04 2.34 2.47 3i3tG1 ASN 543 H -0.11 -0.10 -0.70 -0.55 8.53 7.08 3i3tG1 ASN 543 HA -0.11 0.22 0.73 -0.75 4.76 4.85 3i3tG1 ASN 543 HB2 -0.06 -0.07 0.01 -0.04 2.88 2.72 3i3tG1 ASN 543 HB3 -0.06 0.05 -0.13 -0.04 2.79 2.61 3i3tG1 ASN 543 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 3i3tG1 ASN 543 HD22 -0.04 -0.06 -0.07 -0.04 7.74 7.53 3i3tG1 GLN 544 H -0.09 -0.00 -0.02 -0.55 8.47 7.81 3i3tG1 GLN 544 HA -0.06 0.15 0.51 -0.75 4.36 4.20 3i3tG1 GLN 544 HB2 -0.06 0.05 0.00 -0.04 2.15 2.10 3i3tG1 GLN 544 HB3 -0.03 0.07 0.04 -0.04 2.02 2.05 3i3tG1 GLN 544 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 3i3tG1 GLN 544 HG3 -0.05 -0.16 0.08 -0.04 2.39 2.22 3i3tG1 GLN 544 HE21 -0.01 0.08 0.03 -0.04 6.97 7.02 3i3tG1 GLN 544 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 3i3tG1 VAL 545 H -0.24 0.28 -0.31 -0.55 8.24 7.42 3i3tG1 VAL 545 HA -0.13 0.12 0.60 -0.75 4.13 3.96 3i3tG1 VAL 545 HB -0.36 -0.01 -0.05 -0.04 2.12 1.65 3i3tG1 VAL 545 HG13 -1.04 -0.01 -0.10 -0.04 0.97 -0.22 3i3tG1 VAL 545 HG23 -0.99 0.02 -0.20 -0.04 0.95 -0.27 3i3tG1 ALA 546 H -0.24 0.11 -0.35 -0.55 8.40 7.38 3i3tG1 ALA 546 HA -0.29 0.09 0.18 -0.75 4.34 3.57 3i3tG1 ALA 546 HB3 -0.19 -0.00 0.14 -0.04 1.41 1.32 3i3tG1 SER 547 H -0.13 0.23 -0.54 -0.55 8.46 7.47 3i3tG1 SER 547 HA -0.15 0.25 0.91 -0.75 4.49 4.74 3i3tG1 SER 547 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 3i3tG1 SER 547 HB3 -0.09 -0.06 0.00 -0.04 3.93 3.74 3i3tG1 SER 548 H -0.00 0.45 -0.25 -0.55 8.46 8.11 3i3tG1 SER 548 HA 0.05 -0.03 0.60 -0.75 4.49 4.35 3i3tG1 SER 548 HB2 0.19 0.15 0.01 -0.04 3.95 4.26 3i3tG1 SER 548 HB3 0.12 -0.23 -0.01 -0.04 3.93 3.76 3i3tG1 GLU 549 H 0.08 -0.01 0.15 -0.55 8.60 8.27 3i3tG1 GLU 549 HA 0.10 0.13 0.42 -0.75 4.29 4.20 3i3tG1 GLU 549 HB2 0.04 -0.04 0.17 -0.04 2.09 2.23 3i3tG1 GLU 549 HB3 0.07 -0.17 0.19 -0.04 1.99 2.04 3i3tG1 GLU 549 HG2 0.05 0.15 -0.06 -0.04 2.34 2.44 3i3tG1 GLU 549 HG3 0.03 0.06 0.03 -0.04 2.34 2.43 3i3tG1 GLY 550 H 0.13 -0.16 0.01 -0.55 8.43 7.86 3i3tG1 GLY 550 HA2 0.10 -0.06 0.32 -0.51 4.01 3.86 3i3tG1 GLY 550 HA3 0.00 0.18 0.15 -0.51 4.01 3.83 3i3tG1 TYR 551 H 0.18 0.49 0.34 -0.55 8.29 8.75 3i3tG1 TYR 551 HA -0.03 0.22 0.88 -0.75 4.56 4.89 3i3tG1 TYR 551 HB2 0.12 -0.07 -0.06 -0.04 3.06 3.01 3i3tG1 TYR 551 HB3 0.19 -0.04 0.09 -0.04 2.98 3.18 3i3tG1 TYR 551 HD2 0.10 0.04 0.05 -0.04 7.15 7.29 3i3tG1 TYR 551 HE2 -0.04 -0.13 0.02 -0.04 6.85 6.67 3i3tG1 VAL 552 H 0.16 0.30 0.34 -0.55 8.24 8.49 3i3tG1 VAL 552 HA -0.16 0.32 1.02 -0.75 4.13 4.56 3i3tG1 VAL 552 HB 0.12 -0.10 0.17 -0.04 2.12 2.27 3i3tG1 VAL 552 HG13 -0.32 0.03 -0.16 -0.04 0.97 0.48 3i3tG1 VAL 552 HG23 -0.15 -0.02 -0.14 -0.04 0.95 0.60 3i3tG1 LEU 553 H -0.15 0.81 0.35 -0.55 8.37 8.83 3i3tG1 LEU 553 HA -0.06 0.13 1.05 -0.75 4.35 4.70 3i3tG1 LEU 553 HB2 0.02 -0.06 0.09 -0.04 1.64 1.66 3i3tG1 LEU 553 HB3 -0.17 0.04 -0.01 -0.04 1.64 1.45 3i3tG1 LEU 553 HG -0.21 0.01 -0.19 -0.04 1.64 1.21 3i3tG1 LEU 553 HD13 -0.18 0.01 -0.11 -0.04 0.93 0.61 3i3tG1 LEU 553 HD23 -0.68 0.02 -0.16 -0.04 0.89 0.03 3i3tG1 PHE 554 H 0.05 0.80 0.42 -0.55 8.34 9.06 3i3tG1 PHE 554 HA -0.02 0.23 1.15 -0.75 4.62 5.22 3i3tG1 PHE 554 HB2 -0.62 -0.00 0.23 -0.04 3.15 2.72 3i3tG1 PHE 554 HB3 -0.35 0.05 0.01 -0.04 3.06 2.72 3i3tG1 PHE 554 HD2 0.03 0.04 -0.22 -0.04 7.28 7.09 3i3tG1 PHE 554 HE2 0.00 -0.04 -0.18 -0.04 7.38 7.12 3i3tG1 PHE 554 HZ -0.02 -0.05 -0.13 -0.04 7.32 7.07 3i3tG1 TYR 555 H 0.27 0.78 0.28 -0.55 8.29 9.07 3i3tG1 TYR 555 HA 0.32 0.17 0.90 -0.75 4.56 5.20 3i3tG1 TYR 555 HB2 -0.03 0.10 0.06 -0.04 3.06 3.16 3i3tG1 TYR 555 HB3 0.14 -0.04 -0.14 -0.04 2.98 2.90 3i3tG1 TYR 555 HD2 0.13 -0.01 -0.40 -0.04 7.15 6.83 3i3tG1 TYR 555 HE2 0.10 0.01 -0.18 -0.04 6.85 6.73 3i3tG1 GLN 556 H 0.53 0.70 0.32 -0.55 8.47 9.47 3i3tG1 GLN 556 HA 0.40 0.31 1.10 -0.75 4.36 5.42 3i3tG1 GLN 556 HB2 0.06 0.08 0.07 -0.04 2.15 2.32 3i3tG1 GLN 556 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 3i3tG1 GLN 556 HG2 0.26 0.08 0.09 -0.04 2.40 2.79 3i3tG1 GLN 556 HG3 0.16 -0.08 0.10 -0.04 2.39 2.54 3i3tG1 GLN 556 HE21 -0.08 -0.06 0.01 -0.04 6.97 6.80 3i3tG1 GLN 556 HE22 -0.04 0.10 -0.02 -0.04 7.69 7.69 3i3tG1 LEU 557 H 0.18 0.58 0.26 -0.55 8.37 8.85 3i3tG1 LEU 557 HA -0.55 -0.06 0.41 -0.75 4.35 3.40 3i3tG1 LEU 557 HB2 -0.03 0.08 0.28 -0.04 1.64 1.93 3i3tG1 LEU 557 HB3 -0.12 0.04 -0.02 -0.04 1.64 1.50 3i3tG1 LEU 557 HG -0.23 0.18 -0.02 -0.04 1.64 1.53 3i3tG1 LEU 557 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3i3tG1 LEU 557 HD23 -0.54 -0.03 -0.05 -0.04 0.89 0.23 3i3tG1 MET 558 H -0.17 0.85 0.45 -0.55 8.47 9.06 3i3tG1 MET 558 HA -0.02 0.15 0.60 -0.75 4.52 4.50 3i3tG1 MET 558 HB2 -0.03 0.14 0.14 -0.04 2.15 2.36 3i3tG1 MET 558 HB3 -0.01 -0.08 0.10 -0.04 2.03 2.01 3i3tG1 MET 558 HG2 0.07 0.02 -0.07 -0.04 2.63 2.61 3i3tG1 MET 558 HG3 0.04 -0.06 0.01 -0.04 2.56 2.52 3i3tG1 MET 558 HE3 0.03 -0.03 0.01 -0.04 2.10 2.07