============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 8 1.000 -26.577 85.262 47.830 -99.200 -91.000 TYR 13 0.840 -16.297 83.589 46.562 -99.200 -91.000 PHE 15 1.000 -13.262 80.767 49.410 -99.200 -91.000 TYR 26 0.840 -29.944 88.189 53.427 -99.200 -91.000 TYR 29 0.840 -30.893 95.443 61.153 -99.200 -91.000 HIS 44 0.900 -19.455 89.433 61.452 -99.200 -91.000 TYR 45 0.840 -17.456 93.240 66.942 -99.200 -91.000 PHE 46 1.000 -11.244 87.055 65.362 -99.200 -91.000 HIS 51 0.900 -29.321 90.683 66.305 -99.200 -91.000 TYR 56 0.840 -31.373 87.448 65.465 -99.200 -91.000 HIS 59 0.900 -37.563 85.312 74.526 -99.200 -91.000 TRP 65 1.040 -22.603 93.464 65.674 -99.200 -91.000 TRP6 65 1.020 -21.629 95.194 64.371 -99.200 -91.000 TRP 66 1.040 -21.544 99.741 65.690 -99.200 -91.000 TRP6 66 1.020 -20.733 100.327 63.559 -99.200 -91.000 TYR 81 0.840 -29.498 106.524 54.976 -99.200 -91.000 PHE 82 1.000 -33.114 96.690 52.526 -99.200 -91.000 HIS 98 0.900 -30.461 83.646 66.988 -99.200 -91.000 TYR 115 0.840 -15.229 72.400 52.606 -99.200 -91.000 PHE 118 1.000 -13.674 77.280 54.265 -99.200 -91.000 PHE 121 1.000 -12.023 84.248 55.932 -99.200 -91.000 PHE 123 1.000 -11.276 90.067 57.381 -99.200 -91.000 HIS 141 0.900 -26.409 107.539 51.195 -99.200 -91.000 TRP 154 1.040 -18.204 95.681 49.962 -99.200 -91.000 TRP6 154 1.020 -19.768 95.647 48.185 -99.200 -91.000 HIS 157 0.900 -9.754 94.697 45.205 -99.200 -91.000 TYR 158 0.840 -16.845 94.269 44.064 -99.200 -91.000 HIS 160 0.900 -17.410 102.185 37.701 -99.200 -91.000 TRP 194 1.040 -6.003 72.386 65.837 -99.200 -91.000 TRP6 194 1.020 -4.264 72.101 64.262 -99.200 -91.000 TYR 199 0.840 -11.491 71.193 66.497 -99.200 -91.000 PHE 213 1.000 -11.244 91.069 78.331 -99.200 -91.000 PHE 216 1.000 -12.316 96.448 76.993 -99.200 -91.000 HIS 219 0.900 -6.397 103.997 85.055 -99.200 -91.000 PHE 220 1.000 -12.246 97.794 80.835 -99.200 -91.000 TYR 221 0.840 -7.235 95.338 79.701 -99.200 -91.000 TYR 225 0.840 -11.419 92.766 84.386 -99.200 -91.000 TYR 235 0.840 2.338 87.371 96.733 -99.200 -91.000 PHE 244 1.000 -4.015 90.129 88.464 -99.200 -91.000 TYR 253 0.840 -14.805 77.459 79.742 -99.200 -91.000 TRP 264 1.040 -9.670 82.924 67.515 -99.200 -91.000 TRP6 264 1.020 -11.235 84.057 68.856 -99.200 -91.000 TYR 265 0.840 -9.155 77.934 57.534 -99.200 -91.000 HIS 273 0.900 -7.251 94.765 55.829 -99.200 -91.000 HIS 277 0.900 -1.555 89.872 48.095 -99.200 -91.000 PHE 279 1.000 -4.411 97.121 43.908 -99.200 -91.000 TYR 307 0.840 0.575 102.318 61.138 -99.200 -91.000 TYR 309 0.840 -4.655 111.305 62.286 -99.200 -91.000 TYR 320 0.840 -14.882 115.123 52.203 -99.200 -91.000 TYR 324 0.840 -15.338 112.912 65.009 -99.200 -91.000 HIS 332 0.900 -10.227 97.265 68.156 -99.200 -91.000 PHE 336 1.000 -18.198 97.297 74.569 -99.200 -91.000 HIS 339 0.900 -20.669 108.428 74.669 -99.200 -91.000 PHE 341 1.000 -18.453 105.887 66.533 -99.200 -91.000 TYR 346 0.840 -28.020 113.232 60.776 -99.200 -91.000 PHE 348 1.000 -18.155 110.313 55.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1iB1 GLN 2 HA 0.02 -0.14 0.20 -0.75 4.36 3.69 3i1iB1 GLN 2 HB2 0.05 -0.01 -0.00 -0.04 2.15 2.15 3i1iB1 GLN 2 HB3 0.04 0.12 -0.04 -0.04 2.02 2.11 3i1iB1 GLN 2 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 3i1iB1 GLN 2 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 3i1iB1 GLN 2 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 3i1iB1 GLN 2 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 3i1iB1 ILE 3 H 0.03 -0.01 0.06 -0.55 8.25 7.78 3i1iB1 ILE 3 HA 0.03 0.08 0.56 -0.75 4.18 4.10 3i1iB1 ILE 3 HB 0.04 -0.09 0.11 -0.04 1.89 1.92 3i1iB1 ILE 3 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.39 3i1iB1 ILE 3 HG13 0.03 -0.04 -0.24 -0.04 1.21 0.92 3i1iB1 ILE 3 HG23 0.07 0.02 -0.12 -0.04 0.93 0.85 3i1iB1 ILE 3 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 3i1iB1 VAL 4 H 0.09 0.44 0.34 -0.55 8.24 8.56 3i1iB1 VAL 4 HA 0.14 0.12 0.63 -0.75 4.13 4.27 3i1iB1 VAL 4 HB 0.19 -0.10 -0.07 -0.04 2.12 2.10 3i1iB1 VAL 4 HG13 0.26 0.01 -0.16 -0.04 0.97 1.03 3i1iB1 VAL 4 HG23 0.22 0.03 0.03 -0.04 0.95 1.19 3i1iB1 LYS 5 H 0.08 0.21 0.21 -0.55 8.42 8.37 3i1iB1 LYS 5 HA 0.06 0.11 0.95 -0.75 4.32 4.68 3i1iB1 LYS 5 HB2 0.04 0.00 0.04 -0.04 1.87 1.91 3i1iB1 LYS 5 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 3i1iB1 LYS 5 HG2 -0.02 0.15 0.03 -0.04 1.46 1.59 3i1iB1 LYS 5 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 3i1iB1 LYS 5 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 3i1iB1 LYS 5 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.57 3i1iB1 LYS 5 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 3i1iB1 LYS 5 HE3 0.00 -0.05 0.02 -0.04 2.99 2.91 3i1iB1 LYS 6 H -0.06 0.10 0.15 -0.55 8.42 8.06 3i1iB1 LYS 6 HA -0.07 0.15 0.71 -0.75 4.32 4.36 3i1iB1 LYS 6 HB2 -0.31 -0.08 0.10 -0.04 1.87 1.54 3i1iB1 LYS 6 HB3 -0.14 -0.04 0.13 -0.04 1.79 1.69 3i1iB1 LYS 6 HG2 -0.10 0.06 0.03 -0.04 1.46 1.41 3i1iB1 LYS 6 HG3 -0.10 0.16 0.03 -0.04 1.46 1.51 3i1iB1 LYS 6 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3i1iB1 LYS 6 HD3 -0.08 -0.10 -0.01 -0.04 1.68 1.45 3i1iB1 LYS 6 HE2 -0.00 0.12 0.13 -0.04 2.99 3.20 3i1iB1 LYS 6 HE3 0.03 -0.07 0.04 -0.04 2.99 2.94 3i1iB1 GLU 7 H -0.29 0.61 0.46 -0.55 8.60 8.84 3i1iB1 GLU 7 HA -0.19 0.13 0.87 -0.75 4.29 4.35 3i1iB1 GLU 7 HB2 -1.76 0.02 -0.03 -0.04 2.09 0.29 3i1iB1 GLU 7 HB3 -0.51 -0.06 0.08 -0.04 1.99 1.46 3i1iB1 GLU 7 HG2 -0.28 0.12 -0.23 -0.04 2.34 1.91 3i1iB1 GLU 7 HG3 -0.34 -0.03 -0.07 -0.04 2.34 1.85 3i1iB1 LYS 8 H -0.06 0.25 0.15 -0.55 8.42 8.21 3i1iB1 LYS 8 HA 0.10 0.18 0.92 -0.75 4.32 4.76 3i1iB1 LYS 8 HB2 0.00 0.05 -0.19 -0.04 1.87 1.69 3i1iB1 LYS 8 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3i1iB1 LYS 8 HG2 0.05 -0.03 -0.34 -0.04 1.46 1.10 3i1iB1 LYS 8 HG3 0.05 0.07 -0.03 -0.04 1.46 1.51 3i1iB1 LYS 8 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 3i1iB1 LYS 8 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3i1iB1 LYS 8 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.83 3i1iB1 LYS 8 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 3i1iB1 PHE 9 H 0.37 0.29 0.16 -0.55 8.34 8.61 3i1iB1 PHE 9 HA 0.14 0.14 0.92 -0.75 4.62 5.07 3i1iB1 PHE 9 HB2 0.12 0.01 -0.04 -0.04 3.15 3.20 3i1iB1 PHE 9 HB3 0.10 0.04 0.02 -0.04 3.06 3.18 3i1iB1 PHE 9 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 3i1iB1 PHE 9 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 3i1iB1 PHE 9 HZ 0.00 -0.01 -0.18 -0.04 7.32 7.09 3i1iB1 ILE 10 H -0.54 0.20 0.15 -0.55 8.25 7.52 3i1iB1 ILE 10 HA -0.20 0.24 0.98 -0.75 4.18 4.44 3i1iB1 ILE 10 HB -0.20 -0.03 0.04 -0.04 1.89 1.66 3i1iB1 ILE 10 HG12 -0.05 -0.04 -0.31 -0.04 1.49 1.04 3i1iB1 ILE 10 HG13 -0.05 -0.03 -0.08 -0.04 1.21 1.01 3i1iB1 ILE 10 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 3i1iB1 ILE 10 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.77 3i1iB1 LEU 11 H -0.17 0.75 0.22 -0.55 8.37 8.63 3i1iB1 LEU 11 HA -0.20 0.09 0.66 -0.75 4.35 4.15 3i1iB1 LEU 11 HB2 -0.10 0.03 -0.16 -0.04 1.64 1.37 3i1iB1 LEU 11 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 3i1iB1 LEU 11 HG 0.10 0.10 -0.11 -0.04 1.64 1.70 3i1iB1 LEU 11 HD13 0.06 -0.01 0.07 -0.04 0.93 1.00 3i1iB1 LEU 11 HD23 0.18 0.01 -0.13 -0.04 0.89 0.90 3i1iB1 LYS 12 H -0.05 0.18 0.05 -0.55 8.42 8.05 3i1iB1 LYS 12 HA -0.02 0.04 0.35 -0.75 4.32 3.93 3i1iB1 LYS 12 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 3i1iB1 LYS 12 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 3i1iB1 LYS 12 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 3i1iB1 LYS 12 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 3i1iB1 LYS 12 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3i1iB1 LYS 12 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3i1iB1 LYS 12 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 3i1iB1 LYS 12 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3i1iB1 GLU 13 H 0.02 0.17 -0.22 -0.55 8.60 8.03 3i1iB1 GLU 13 HA 0.06 0.15 0.26 -0.75 4.29 4.01 3i1iB1 GLU 13 HB2 0.02 -0.06 -0.08 -0.04 2.09 1.93 3i1iB1 GLU 13 HB3 0.02 0.02 -0.20 -0.04 1.99 1.78 3i1iB1 GLU 13 HG2 0.02 -0.06 -0.48 -0.04 2.34 1.79 3i1iB1 GLU 13 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.13 3i1iB1 TYR 14 H 0.13 0.68 0.16 -0.55 8.29 8.70 3i1iB1 TYR 14 HA -0.03 0.13 0.79 -0.75 4.56 4.69 3i1iB1 TYR 14 HB2 -0.06 0.00 -0.07 -0.04 3.06 2.89 3i1iB1 TYR 14 HB3 -0.08 0.07 0.03 -0.04 2.98 2.95 3i1iB1 TYR 14 HD2 -0.44 -0.02 -0.10 -0.04 7.15 6.55 3i1iB1 TYR 14 HE2 -0.75 -0.08 -0.07 -0.04 6.85 5.91 3i1iB1 THR 15 H -0.68 0.19 0.08 -0.55 8.28 7.32 3i1iB1 THR 15 HA -0.19 0.29 0.96 -0.75 4.39 4.69 3i1iB1 THR 15 HB -0.26 -0.03 0.09 -0.04 4.32 4.08 3i1iB1 THR 15 HG23 -0.11 0.04 -0.27 -0.04 1.22 0.84 3i1iB1 PHE 16 H 0.16 0.79 0.22 -0.55 8.34 8.95 3i1iB1 PHE 16 HA -0.07 0.09 0.45 -0.75 4.62 4.34 3i1iB1 PHE 16 HB2 -0.07 -0.06 0.11 -0.04 3.15 3.09 3i1iB1 PHE 16 HB3 0.01 -0.11 0.08 -0.04 3.06 3.00 3i1iB1 PHE 16 HD2 0.04 0.07 0.01 -0.04 7.28 7.36 3i1iB1 PHE 16 HE2 0.06 0.01 -0.10 -0.04 7.38 7.31 3i1iB1 PHE 16 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 3i1iB1 GLU 17 H 0.12 0.11 0.16 -0.55 8.60 8.45 3i1iB1 GLU 17 HA -0.01 0.14 0.44 -0.75 4.29 4.11 3i1iB1 GLU 17 HB2 0.08 -0.07 0.09 -0.04 2.09 2.15 3i1iB1 GLU 17 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 3i1iB1 GLU 17 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 3i1iB1 GLU 17 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 3i1iB1 ASN 18 H 0.12 0.07 -0.29 -0.55 8.53 7.89 3i1iB1 ASN 18 HA 0.02 0.21 0.79 -0.75 4.76 5.03 3i1iB1 ASN 18 HB2 -0.00 0.01 0.17 -0.04 2.88 3.01 3i1iB1 ASN 18 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 3i1iB1 ASN 18 HD21 -0.09 -0.04 0.08 -0.04 7.03 6.94 3i1iB1 ASN 18 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.70 3i1iB1 GLY 19 H 0.02 0.82 -0.43 -0.55 8.43 8.29 3i1iB1 GLY 19 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 3i1iB1 GLY 19 HA3 -0.01 0.08 0.49 -0.51 4.01 4.06 3i1iB1 ARG 20 H -0.00 0.01 -0.33 -0.55 8.46 7.58 3i1iB1 ARG 20 HA -0.04 0.07 0.48 -0.75 4.34 4.11 3i1iB1 ARG 20 HB2 -0.12 0.03 0.03 -0.04 1.90 1.79 3i1iB1 ARG 20 HB3 -0.22 -0.08 0.06 -0.04 1.80 1.53 3i1iB1 ARG 20 HG2 -0.36 0.04 -0.04 -0.04 1.67 1.26 3i1iB1 ARG 20 HG3 -0.15 0.04 -0.18 -0.04 1.67 1.34 3i1iB1 ARG 20 HD2 -0.06 -0.04 0.05 -0.04 3.22 3.14 3i1iB1 ARG 20 HD3 -0.10 0.00 -0.00 -0.04 3.22 3.08 3i1iB1 THR 21 H -0.01 0.16 0.20 -0.55 8.28 8.08 3i1iB1 THR 21 HA 0.05 0.41 1.16 -0.75 4.39 5.25 3i1iB1 THR 21 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 3i1iB1 THR 21 HG23 0.00 -0.02 -0.27 -0.04 1.22 0.89 3i1iB1 ILE 22 H 0.14 0.59 0.31 -0.55 8.25 8.73 3i1iB1 ILE 22 HA 0.09 0.12 0.77 -0.75 4.18 4.40 3i1iB1 ILE 22 HB 0.14 0.07 0.14 -0.04 1.89 2.20 3i1iB1 ILE 22 HG12 0.16 -0.07 -0.10 -0.04 1.49 1.43 3i1iB1 ILE 22 HG13 0.23 0.03 -0.21 -0.04 1.21 1.22 3i1iB1 ILE 22 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3i1iB1 ILE 22 HD13 -0.32 0.01 -0.06 -0.04 0.88 0.46 3i1iB1 PRO 23 HA 0.07 0.15 0.45 -0.51 4.44 4.60 3i1iB1 PRO 23 HB2 0.07 -0.05 -0.08 -0.04 2.28 2.18 3i1iB1 PRO 23 HB3 0.04 0.09 0.17 -0.04 2.02 2.28 3i1iB1 PRO 23 HG2 0.08 -0.04 0.13 -0.04 2.03 2.15 3i1iB1 PRO 23 HG3 0.05 0.07 0.17 -0.04 2.03 2.28 3i1iB1 PRO 23 HD2 0.14 0.06 0.28 -0.04 3.68 4.12 3i1iB1 PRO 23 HD3 0.08 0.09 0.24 -0.04 3.65 4.02 3i1iB1 VAL 24 H 0.03 0.59 0.26 -0.55 8.24 8.58 3i1iB1 VAL 24 HA 0.08 0.09 0.78 -0.75 4.13 4.33 3i1iB1 VAL 24 HB 0.01 -0.04 -0.02 -0.04 2.12 2.04 3i1iB1 VAL 24 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 3i1iB1 VAL 24 HG23 0.11 0.03 -0.26 -0.04 0.95 0.79 3i1iB1 GLN 25 H 0.04 0.18 0.01 -0.55 8.47 8.15 3i1iB1 GLN 25 HA -0.01 0.31 0.66 -0.75 4.36 4.57 3i1iB1 GLN 25 HB2 0.02 0.07 0.02 -0.04 2.15 2.22 3i1iB1 GLN 25 HB3 0.01 -0.04 -0.09 -0.04 2.02 1.85 3i1iB1 GLN 25 HG2 0.03 -0.07 -0.17 -0.04 2.40 2.15 3i1iB1 GLN 25 HG3 0.03 0.04 -0.29 -0.04 2.39 2.13 3i1iB1 GLN 25 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 3i1iB1 GLN 25 HE22 0.01 0.29 -0.01 -0.04 7.69 7.95 3i1iB1 GLY 27 HA2 0.08 0.12 0.56 -0.51 4.01 4.26 3i1iB1 GLY 27 HA3 0.07 -0.12 0.42 -0.51 4.01 3.87 3i1iB1 TYR 28 H -0.12 0.44 0.26 -0.55 8.29 8.32 3i1iB1 TYR 28 HA 0.05 0.09 0.56 -0.75 4.56 4.50 3i1iB1 TYR 28 HB2 -0.02 0.10 0.19 -0.04 3.06 3.29 3i1iB1 TYR 28 HB3 0.03 0.09 0.06 -0.04 2.98 3.12 3i1iB1 TYR 28 HD2 0.02 0.01 -0.31 -0.04 7.15 6.83 3i1iB1 TYR 28 HE2 0.09 0.01 -0.30 -0.04 6.85 6.62 3i1iB1 GLU 29 H 0.09 0.73 0.46 -0.55 8.60 9.34 3i1iB1 GLU 29 HA -0.14 0.14 0.57 -0.75 4.29 4.11 3i1iB1 GLU 29 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 3i1iB1 GLU 29 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 3i1iB1 GLU 29 HG2 0.01 0.08 0.01 -0.04 2.34 2.41 3i1iB1 GLU 29 HG3 -0.28 0.00 -0.19 -0.04 2.34 1.82 3i1iB1 THR 30 H -0.22 0.25 0.25 -0.55 8.28 8.02 3i1iB1 THR 30 HA -0.60 0.43 1.14 -0.75 4.39 4.61 3i1iB1 THR 30 HB -0.89 0.06 -0.02 -0.04 4.32 3.43 3i1iB1 THR 30 HG23 0.11 -0.00 -0.23 -0.04 1.22 1.06 3i1iB1 TYR 31 H -0.46 0.64 0.38 -0.55 8.29 8.29 3i1iB1 TYR 31 HA -0.02 0.17 0.72 -0.75 4.56 4.68 3i1iB1 TYR 31 HB2 -0.06 -0.04 -0.03 -0.04 3.06 2.89 3i1iB1 TYR 31 HB3 -0.04 -0.01 0.10 -0.04 2.98 2.99 3i1iB1 TYR 31 HD2 -0.07 0.05 -0.12 -0.04 7.15 6.97 3i1iB1 TYR 31 HE2 -0.09 0.00 -0.18 -0.04 6.85 6.55 3i1iB1 GLY 32 H 0.15 0.08 0.16 -0.55 8.43 8.27 3i1iB1 GLY 32 HA2 0.11 0.04 0.39 -0.51 4.01 4.05 3i1iB1 GLY 32 HA3 0.15 0.36 0.77 -0.51 4.01 4.78 3i1iB1 THR 33 H 0.18 0.37 0.02 -0.55 8.28 8.30 3i1iB1 THR 33 HA 0.15 0.15 0.87 -0.75 4.39 4.80 3i1iB1 THR 33 HB 0.03 0.01 -0.06 -0.04 4.32 4.25 3i1iB1 THR 33 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 3i1iB1 LEU 34 H -0.49 0.16 0.07 -0.55 8.37 7.57 3i1iB1 LEU 34 HA -0.26 0.00 0.52 -0.75 4.35 3.86 3i1iB1 LEU 34 HB2 -1.62 0.04 0.05 -0.04 1.64 0.06 3i1iB1 LEU 34 HB3 -0.52 -0.02 0.12 -0.04 1.64 1.18 3i1iB1 LEU 34 HG -0.22 0.11 -0.16 -0.04 1.64 1.33 3i1iB1 LEU 34 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 3i1iB1 LEU 34 HD23 -0.24 0.02 -0.06 -0.04 0.89 0.57 3i1iB1 ASN 35 H -0.07 0.04 0.18 -0.55 8.53 8.14 3i1iB1 ASN 35 HA -0.06 0.18 0.48 -0.75 4.76 4.61 3i1iB1 ASN 35 HB2 -0.04 -0.07 0.17 -0.04 2.88 2.89 3i1iB1 ASN 35 HB3 -0.04 0.23 0.13 -0.04 2.79 3.06 3i1iB1 ASN 35 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 3i1iB1 ASN 35 HD22 -0.04 0.18 0.02 -0.04 7.74 7.85 3i1iB1 ARG 36 H -0.04 0.12 0.16 -0.55 8.46 8.15 3i1iB1 ARG 36 HA -0.04 0.00 0.29 -0.75 4.34 3.84 3i1iB1 ARG 36 HB2 -0.02 0.00 0.03 -0.04 1.90 1.87 3i1iB1 ARG 36 HB3 -0.03 0.00 0.13 -0.04 1.80 1.86 3i1iB1 ARG 36 HG2 -0.03 -0.09 0.18 -0.04 1.67 1.69 3i1iB1 ARG 36 HG3 -0.02 0.00 0.07 -0.04 1.67 1.67 3i1iB1 ARG 36 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 3i1iB1 ARG 36 HD3 -0.02 0.01 0.06 -0.04 3.22 3.22 3i1iB1 GLU 37 H -0.03 0.02 -0.10 -0.55 8.60 7.94 3i1iB1 GLU 37 HA -0.02 0.25 0.63 -0.75 4.29 4.40 3i1iB1 GLU 37 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 3i1iB1 GLU 37 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 3i1iB1 GLU 37 HG2 -0.01 -0.06 -0.17 -0.04 2.34 2.06 3i1iB1 GLU 37 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.35 3i1iB1 ARG 38 H -0.04 0.17 -0.54 -0.55 8.46 7.50 3i1iB1 ARG 38 HA -0.04 -0.08 0.28 -0.75 4.34 3.74 3i1iB1 ARG 38 HB2 -0.02 0.14 0.05 -0.04 1.90 2.04 3i1iB1 ARG 38 HB3 -0.03 0.00 0.14 -0.04 1.80 1.87 3i1iB1 ARG 38 HG2 -0.07 0.10 -0.08 -0.04 1.67 1.58 3i1iB1 ARG 38 HG3 -0.04 0.00 -0.27 -0.04 1.67 1.33 3i1iB1 ARG 38 HD2 -0.03 0.34 -0.06 -0.04 3.22 3.43 3i1iB1 ARG 38 HD3 -0.07 -0.06 -0.09 -0.04 3.22 2.95 3i1iB1 SER 39 H -0.00 -0.09 -0.10 -0.55 8.46 7.72 3i1iB1 SER 39 HA 0.04 0.31 0.79 -0.75 4.49 4.88 3i1iB1 SER 39 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 3i1iB1 SER 39 HB3 0.01 0.08 -0.14 -0.04 3.93 3.85 3i1iB1 ASN 40 H 0.04 -0.03 -0.03 -0.55 8.53 7.95 3i1iB1 ASN 40 HA 0.06 0.32 0.92 -0.75 4.76 5.30 3i1iB1 ASN 40 HB2 0.04 0.17 0.28 -0.04 2.88 3.32 3i1iB1 ASN 40 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.73 3i1iB1 ASN 40 HD21 0.03 0.41 0.17 -0.04 7.03 7.60 3i1iB1 ASN 40 HD22 -0.02 0.64 0.22 -0.04 7.74 8.54 3i1iB1 VAL 41 H 0.09 0.19 -0.19 -0.55 8.24 7.79 3i1iB1 VAL 41 HA 0.17 0.28 0.78 -0.75 4.13 4.60 3i1iB1 VAL 41 HB 0.03 0.05 0.15 -0.04 2.12 2.31 3i1iB1 VAL 41 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 3i1iB1 VAL 41 HG23 0.15 -0.02 -0.07 -0.04 0.95 0.97 3i1iB1 ILE 42 H 0.01 0.69 0.38 -0.55 8.25 8.79 3i1iB1 ILE 42 HA -0.08 0.26 1.01 -0.75 4.18 4.62 3i1iB1 ILE 42 HB -0.07 -0.09 0.00 -0.04 1.89 1.70 3i1iB1 ILE 42 HG12 -0.16 0.06 -0.10 -0.04 1.49 1.25 3i1iB1 ILE 42 HG13 -0.28 -0.05 -0.38 -0.04 1.21 0.46 3i1iB1 ILE 42 HG23 -0.05 -0.00 -0.30 -0.04 0.93 0.54 3i1iB1 ILE 42 HD13 -0.71 -0.01 -0.14 -0.04 0.88 -0.02 3i1iB1 LEU 43 H -0.15 0.70 0.31 -0.55 8.37 8.70 3i1iB1 LEU 43 HA -0.11 0.11 0.98 -0.75 4.35 4.58 3i1iB1 LEU 43 HB2 -0.30 -0.03 -0.01 -0.04 1.64 1.25 3i1iB1 LEU 43 HB3 -0.41 0.03 0.20 -0.04 1.64 1.43 3i1iB1 LEU 43 HG -0.19 -0.01 -0.31 -0.04 1.64 1.10 3i1iB1 LEU 43 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.76 3i1iB1 LEU 43 HD23 -0.60 0.00 -0.11 -0.04 0.89 0.14 3i1iB1 ILE 44 H -0.00 0.73 0.39 -0.55 8.25 8.82 3i1iB1 ILE 44 HA 0.14 0.19 0.83 -0.75 4.18 4.58 3i1iB1 ILE 44 HB 0.11 -0.03 0.10 -0.04 1.89 2.03 3i1iB1 ILE 44 HG12 0.06 0.03 -0.17 -0.04 1.49 1.37 3i1iB1 ILE 44 HG13 0.12 -0.10 -0.14 -0.04 1.21 1.04 3i1iB1 ILE 44 HG23 0.29 -0.01 -0.13 -0.04 0.93 1.04 3i1iB1 ILE 44 HD13 0.24 0.02 -0.19 -0.04 0.88 0.91 3i1iB1 CYS 45 H 0.12 0.32 0.19 -0.55 8.50 8.58 3i1iB1 CYS 45 HA 0.09 0.11 0.98 -0.75 4.58 5.01 3i1iB1 CYS 45 HB2 -0.01 0.14 0.13 -0.04 2.97 3.18 3i1iB1 CYS 45 HB3 -0.03 -0.01 0.04 -0.04 2.97 2.93 3i1iB1 HIS 46 H -0.08 0.17 0.11 -0.55 8.41 8.07 3i1iB1 HIS 46 HA -0.34 0.10 0.44 -0.75 4.63 4.08 3i1iB1 HIS 46 HB2 -0.52 -0.14 0.02 -0.04 3.26 2.57 3i1iB1 HIS 46 HB3 0.31 0.05 -0.10 -0.04 3.20 3.41 3i1iB1 HIS 46 HD2 0.08 0.42 -0.07 -0.04 6.97 7.36 3i1iB1 HIS 46 HE1 -0.15 0.10 -0.16 -0.04 7.75 7.49 3i1iB1 TYR 47 H -0.89 0.03 0.14 -0.55 8.29 7.02 3i1iB1 TYR 47 HA -0.28 0.09 0.54 -0.75 4.56 4.16 3i1iB1 TYR 47 HB2 -0.23 -0.17 0.18 -0.04 3.06 2.81 3i1iB1 TYR 47 HB3 -0.46 0.27 0.09 -0.04 2.98 2.84 3i1iB1 TYR 47 HD2 -0.77 0.01 -0.02 -0.04 7.15 6.33 3i1iB1 TYR 47 HE2 -0.56 0.05 -0.05 -0.04 6.85 6.25 3i1iB1 PHE 48 H 0.20 0.05 0.18 -0.55 8.34 8.22 3i1iB1 PHE 48 HA -0.06 0.12 0.28 -0.75 4.62 4.20 3i1iB1 PHE 48 HB2 -0.08 -0.03 0.18 -0.04 3.15 3.18 3i1iB1 PHE 48 HB3 -0.06 -0.07 0.16 -0.04 3.06 3.06 3i1iB1 PHE 48 HD2 -0.30 -0.03 -0.13 -0.04 7.28 6.78 3i1iB1 PHE 48 HE2 -1.66 -0.01 -0.16 -0.04 7.38 5.51 3i1iB1 PHE 48 HZ -1.55 0.09 0.03 -0.04 7.32 5.85 3i1iB1 SER 49 H 0.17 0.02 -0.06 -0.55 8.46 8.05 3i1iB1 SER 49 HA -0.07 0.16 0.61 -0.75 4.49 4.44 3i1iB1 SER 49 HB2 0.21 0.03 0.14 -0.04 3.95 4.29 3i1iB1 SER 49 HB3 0.31 0.02 0.03 -0.04 3.93 4.25 3i1iB1 ALA 50 H -0.51 0.35 -0.32 -0.55 8.40 7.37 3i1iB1 ALA 50 HA -0.40 0.09 0.39 -0.75 4.34 3.66 3i1iB1 ALA 50 HB3 -1.54 -0.03 0.07 -0.04 1.41 -0.13 3i1iB1 THR 51 H -0.33 0.17 0.12 -0.55 8.28 7.70 3i1iB1 THR 51 HA -0.67 0.23 0.66 -0.75 4.39 3.86 3i1iB1 THR 51 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 3i1iB1 THR 51 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 3i1iB1 SER 52 H 0.09 0.20 -0.04 -0.55 8.46 8.16 3i1iB1 SER 52 HA 0.32 0.18 0.13 -0.75 4.49 4.36 3i1iB1 SER 52 HB2 0.17 0.17 -0.31 -0.04 3.95 3.95 3i1iB1 SER 52 HB3 0.18 0.03 -0.34 -0.04 3.93 3.76 3i1iB1 HIS 53 H 0.33 -0.00 -0.71 -0.55 8.41 7.48 3i1iB1 HIS 53 HA 0.06 0.17 0.41 -0.75 4.63 4.51 3i1iB1 HIS 53 HB2 0.15 0.01 -0.05 -0.04 3.26 3.33 3i1iB1 HIS 53 HB3 0.11 -0.04 0.07 -0.04 3.20 3.30 3i1iB1 HIS 53 HD2 -0.14 0.01 -0.21 -0.04 6.97 6.59 3i1iB1 HIS 53 HE1 -0.63 -0.05 -0.39 -0.04 7.75 6.63 3i1iB1 ALA 54 H -0.06 0.63 0.03 -0.55 8.40 8.45 3i1iB1 ALA 54 HA -2.23 -0.04 0.29 -0.75 4.34 1.60 3i1iB1 ALA 54 HB3 -0.46 0.05 -0.07 -0.04 1.41 0.89 3i1iB1 ALA 55 H -0.40 0.28 -0.20 -0.55 8.40 7.53 3i1iB1 ALA 55 HA -0.46 0.07 0.62 -0.75 4.34 3.81 3i1iB1 ALA 55 HB3 -0.80 0.06 -0.21 -0.04 1.41 0.42 3i1iB1 GLY 56 H -0.35 0.14 0.17 -0.55 8.43 7.84 3i1iB1 GLY 56 HA2 -0.20 0.07 0.33 -0.51 4.01 3.71 3i1iB1 GLY 56 HA3 -0.24 0.17 0.31 -0.51 4.01 3.74 3i1iB1 LYS 57 H -0.05 0.28 0.21 -0.55 8.42 8.30 3i1iB1 LYS 57 HA -0.03 0.16 0.86 -0.75 4.32 4.55 3i1iB1 LYS 57 HB2 -0.03 -0.05 -0.05 -0.04 1.87 1.70 3i1iB1 LYS 57 HB3 -0.04 0.12 0.01 -0.04 1.79 1.84 3i1iB1 LYS 57 HG2 -0.02 0.19 -0.06 -0.04 1.46 1.53 3i1iB1 LYS 57 HG3 -0.06 -0.11 -0.51 -0.04 1.46 0.75 3i1iB1 LYS 57 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.42 3i1iB1 LYS 57 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 3i1iB1 LYS 57 HE2 -0.00 0.17 -0.39 -0.04 2.99 2.73 3i1iB1 LYS 57 HE3 -0.02 -0.12 -0.27 -0.04 2.99 2.54 3i1iB1 TYR 58 H -0.20 0.12 0.18 -0.55 8.29 7.84 3i1iB1 TYR 58 HA -0.05 0.33 0.76 -0.75 4.56 4.85 3i1iB1 TYR 58 HB2 -0.24 -0.08 0.12 -0.04 3.06 2.82 3i1iB1 TYR 58 HB3 -0.11 0.04 0.06 -0.04 2.98 2.92 3i1iB1 TYR 58 HD2 -0.59 0.11 -0.04 -0.04 7.15 6.59 3i1iB1 TYR 58 HE2 -0.44 0.00 -0.15 -0.04 6.85 6.21 3i1iB1 THR 59 H -0.03 0.09 0.13 -0.55 8.28 7.92 3i1iB1 THR 59 HA -0.01 0.25 0.69 -0.75 4.39 4.57 3i1iB1 THR 59 HB -0.14 -0.02 0.10 -0.04 4.32 4.21 3i1iB1 THR 59 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 3i1iB1 ALA 60 H 0.00 0.19 0.10 -0.55 8.40 8.14 3i1iB1 ALA 60 HA -0.00 0.13 0.36 -0.75 4.34 4.08 3i1iB1 ALA 60 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 3i1iB1 HIS 61 H -0.17 -0.01 -0.35 -0.55 8.41 7.33 3i1iB1 HIS 61 HA 0.03 0.27 0.76 -0.75 4.63 4.94 3i1iB1 HIS 61 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 3i1iB1 HIS 61 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.14 3i1iB1 HIS 61 HD2 0.04 -0.03 -0.02 -0.04 6.97 6.91 3i1iB1 HIS 61 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 3i1iB1 ASP 62 H -0.13 0.36 -0.33 -0.55 8.40 7.76 3i1iB1 ASP 62 HA -0.02 -0.04 0.48 -0.75 4.63 4.30 3i1iB1 ASP 62 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 3i1iB1 ASP 62 HB3 0.00 0.15 0.06 -0.04 2.70 2.87 3i1iB1 GLU 63 H 0.07 0.05 0.20 -0.55 8.60 8.37 3i1iB1 GLU 63 HA 0.06 0.08 0.36 -0.75 4.29 4.04 3i1iB1 GLU 63 HB2 0.08 -0.00 0.16 -0.04 2.09 2.29 3i1iB1 GLU 63 HB3 0.07 -0.03 0.11 -0.04 1.99 2.10 3i1iB1 GLU 63 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 3i1iB1 GLU 63 HG3 0.05 0.01 -0.03 -0.04 2.34 2.34 3i1iB1 GLU 64 H 0.06 0.00 -0.04 -0.55 8.60 8.08 3i1iB1 GLU 64 HA 0.04 0.20 0.93 -0.75 4.29 4.71 3i1iB1 GLU 64 HB2 0.09 -0.06 0.01 -0.04 2.09 2.08 3i1iB1 GLU 64 HB3 0.09 0.18 0.04 -0.04 1.99 2.26 3i1iB1 GLU 64 HG2 0.06 0.04 -0.05 -0.04 2.34 2.36 3i1iB1 GLU 64 HG3 0.07 -0.12 -0.39 -0.04 2.34 1.86 3i1iB1 SER 65 H 0.02 0.08 0.09 -0.55 8.46 8.10 3i1iB1 SER 65 HA -0.05 0.33 0.80 -0.75 4.49 4.82 3i1iB1 SER 65 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 3i1iB1 SER 65 HB3 -0.13 -0.10 0.15 -0.04 3.93 3.80 3i1iB1 GLY 66 H -0.42 0.20 -0.08 -0.55 8.43 7.58 3i1iB1 GLY 66 HA2 -0.27 0.08 0.29 -0.51 4.01 3.61 3i1iB1 GLY 66 HA3 -0.75 -0.06 -0.29 -0.51 4.01 2.40 3i1iB1 TRP 67 H -0.21 0.46 0.20 -0.55 7.97 7.87 3i1iB1 TRP 67 HA 0.14 0.06 0.08 -0.75 4.62 4.14 3i1iB1 TRP 67 HB2 0.22 -0.02 0.08 -0.04 3.23 3.47 3i1iB1 TRP 67 HB3 0.11 -0.02 0.08 -0.04 3.23 3.37 3i1iB1 TRP 67 HD1 -0.04 -0.04 -0.06 -0.04 7.22 7.05 3i1iB1 TRP 67 HE1 -0.08 0.49 -0.19 -0.04 10.20 10.37 3i1iB1 TRP 67 HE3 -0.31 0.01 -0.34 -0.04 7.59 6.91 3i1iB1 TRP 67 HZ2 -0.01 0.05 -0.25 -0.04 7.44 7.19 3i1iB1 TRP 67 HZ3 -2.29 0.06 -0.03 -0.04 7.13 4.83 3i1iB1 TRP 67 HH2 -0.41 0.17 -0.13 -0.04 7.19 6.78 3i1iB1 TRP 68 H -0.48 0.66 -0.08 -0.55 7.97 7.52 3i1iB1 TRP 68 HA 0.06 0.16 0.81 -0.75 4.62 4.89 3i1iB1 TRP 68 HB2 -0.95 -0.02 0.06 -0.04 3.23 2.29 3i1iB1 TRP 68 HB3 -0.27 -0.08 0.16 -0.04 3.23 3.00 3i1iB1 TRP 68 HD1 0.28 0.17 0.29 -0.04 7.22 7.92 3i1iB1 TRP 68 HE1 0.29 0.31 0.24 -0.04 10.20 10.99 3i1iB1 TRP 68 HE3 -0.03 -0.04 -0.06 -0.04 7.59 7.42 3i1iB1 TRP 68 HZ2 0.20 0.04 -0.01 -0.04 7.44 7.63 3i1iB1 TRP 68 HZ3 0.14 0.11 -0.06 -0.04 7.13 7.28 3i1iB1 TRP 68 HH2 0.13 0.14 -0.15 -0.04 7.19 7.27 3i1iB1 ASP 69 H -0.00 0.49 -0.05 -0.55 8.40 8.29 3i1iB1 ASP 69 HA -0.21 0.04 0.36 -0.75 4.63 4.07 3i1iB1 ASP 69 HB2 -0.17 0.10 0.15 -0.04 2.71 2.75 3i1iB1 ASP 69 HB3 -0.06 -0.00 0.07 -0.04 2.70 2.67 3i1iB1 GLY 70 H -0.00 0.11 -0.29 -0.55 8.43 7.69 3i1iB1 GLY 70 HA2 -0.08 0.07 0.38 -0.51 4.01 3.87 3i1iB1 GLY 70 HA3 -0.07 -0.05 0.23 -0.51 4.01 3.61 3i1iB1 LEU 71 H -0.21 0.43 -0.23 -0.55 8.37 7.82 3i1iB1 LEU 71 HA -0.24 0.00 0.70 -0.75 4.35 4.06 3i1iB1 LEU 71 HB2 -0.58 0.17 0.06 -0.04 1.64 1.25 3i1iB1 LEU 71 HB3 -0.40 0.00 -0.10 -0.04 1.64 1.10 3i1iB1 LEU 71 HG -0.62 -0.12 -0.07 -0.04 1.64 0.79 3i1iB1 LEU 71 HD13 -1.47 0.04 -0.05 -0.04 0.93 -0.60 3i1iB1 LEU 71 HD23 -0.37 -0.01 -0.01 -0.04 0.89 0.44 3i1iB1 ILE 72 H -0.17 0.33 -0.16 -0.55 8.25 7.70 3i1iB1 ILE 72 HA -0.09 0.28 0.88 -0.75 4.18 4.49 3i1iB1 ILE 72 HB -0.24 -0.05 -0.05 -0.04 1.89 1.51 3i1iB1 ILE 72 HG12 -0.04 0.06 -0.19 -0.04 1.49 1.28 3i1iB1 ILE 72 HG13 -0.13 -0.11 -0.30 -0.04 1.21 0.62 3i1iB1 ILE 72 HG23 -0.14 0.00 -0.22 -0.04 0.93 0.53 3i1iB1 ILE 72 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 3i1iB1 GLY 73 H -0.06 0.43 0.23 -0.55 8.43 8.48 3i1iB1 GLY 73 HA2 -0.10 0.03 0.34 -0.51 4.01 3.77 3i1iB1 GLY 73 HA3 -0.11 0.22 0.58 -0.51 4.01 4.20 3i1iB1 PRO 74 HA -0.02 -0.18 0.44 -0.51 4.44 4.18 3i1iB1 PRO 74 HB2 -0.03 0.05 0.08 -0.04 2.28 2.35 3i1iB1 PRO 74 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 3i1iB1 PRO 74 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 3i1iB1 PRO 74 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 3i1iB1 PRO 74 HD2 -0.06 0.16 0.17 -0.04 3.68 3.91 3i1iB1 PRO 74 HD3 -0.06 0.15 0.22 -0.04 3.65 3.92 3i1iB1 GLY 75 H -0.02 0.01 0.22 -0.55 8.43 8.09 3i1iB1 GLY 75 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 3i1iB1 GLY 75 HA3 -0.05 0.06 0.42 -0.51 4.01 3.93 3i1iB1 LYS 76 H -0.04 0.32 -0.49 -0.55 8.42 7.66 3i1iB1 LYS 76 HA -0.08 0.12 0.57 -0.75 4.32 4.17 3i1iB1 LYS 76 HB2 -0.07 0.05 -0.41 -0.04 1.87 1.40 3i1iB1 LYS 76 HB3 -0.10 -0.02 -0.14 -0.04 1.79 1.49 3i1iB1 LYS 76 HG2 -0.08 -0.03 -0.19 -0.04 1.46 1.12 3i1iB1 LYS 76 HG3 -0.07 0.03 -0.47 -0.04 1.46 0.90 3i1iB1 LYS 76 HD2 -0.10 -0.07 -0.62 -0.04 1.69 0.86 3i1iB1 LYS 76 HD3 -0.11 0.07 -0.56 -0.04 1.68 1.03 3i1iB1 LYS 76 HE2 -0.08 -0.05 -0.06 -0.04 2.99 2.75 3i1iB1 LYS 76 HE3 -0.07 -0.07 -0.13 -0.04 2.99 2.67 3i1iB1 ALA 77 H -0.09 0.12 0.08 -0.55 8.40 7.97 3i1iB1 ALA 77 HA 0.08 0.02 0.33 -0.75 4.34 4.01 3i1iB1 ALA 77 HB3 -0.06 -0.02 0.12 -0.04 1.41 1.41 3i1iB1 ILE 78 H -0.04 0.67 -0.12 -0.55 8.25 8.21 3i1iB1 ILE 78 HA 0.08 0.16 0.69 -0.75 4.18 4.36 3i1iB1 ILE 78 HB -0.05 -0.03 0.05 -0.04 1.89 1.81 3i1iB1 ILE 78 HG12 -0.06 0.10 -0.20 -0.04 1.49 1.29 3i1iB1 ILE 78 HG13 -0.12 -0.10 -0.22 -0.04 1.21 0.73 3i1iB1 ILE 78 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 3i1iB1 ILE 78 HD13 -0.13 -0.00 -0.18 -0.04 0.88 0.52 3i1iB1 ASP 79 H 0.26 0.28 -0.14 -0.55 8.40 8.25 3i1iB1 ASP 79 HA 0.04 0.15 0.38 -0.75 4.63 4.45 3i1iB1 ASP 79 HB2 0.11 0.34 0.04 -0.04 2.71 3.16 3i1iB1 ASP 79 HB3 0.05 -0.01 0.17 -0.04 2.70 2.87 3i1iB1 THR 80 H 0.02 0.29 0.07 -0.55 8.28 8.12 3i1iB1 THR 80 HA 0.10 0.32 0.49 -0.75 4.39 4.54 3i1iB1 THR 80 HB 0.07 -0.00 0.03 -0.04 4.32 4.37 3i1iB1 THR 80 HG23 0.04 0.04 -0.08 -0.04 1.22 1.17 3i1iB1 ASN 81 H -0.00 -0.07 -0.25 -0.55 8.53 7.66 3i1iB1 ASN 81 HA -0.01 0.16 0.76 -0.75 4.76 4.92 3i1iB1 ASN 81 HB2 -0.03 -0.05 0.04 -0.04 2.88 2.80 3i1iB1 ASN 81 HB3 -0.03 0.05 0.05 -0.04 2.79 2.81 3i1iB1 ASN 81 HD21 -0.02 0.05 0.00 -0.04 7.03 7.02 3i1iB1 ASN 81 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 3i1iB1 GLN 82 H -0.10 0.27 -0.23 -0.55 8.47 7.86 3i1iB1 GLN 82 HA -0.19 0.14 0.89 -0.75 4.36 4.45 3i1iB1 GLN 82 HB2 -0.74 0.10 0.10 -0.04 2.15 1.57 3i1iB1 GLN 82 HB3 -0.64 0.01 0.02 -0.04 2.02 1.37 3i1iB1 GLN 82 HG2 -0.17 0.01 -0.10 -0.04 2.40 2.10 3i1iB1 GLN 82 HG3 -0.14 -0.18 -0.15 -0.04 2.39 1.88 3i1iB1 GLN 82 HE21 0.05 0.04 -0.02 -0.04 6.97 7.00 3i1iB1 GLN 82 HE22 -0.02 -0.10 -0.02 -0.04 7.69 7.51 3i1iB1 TYR 83 H -0.04 0.44 0.24 -0.55 8.29 8.38 3i1iB1 TYR 83 HA -0.00 0.22 0.89 -0.75 4.56 4.91 3i1iB1 TYR 83 HB2 0.01 -0.07 -0.15 -0.04 3.06 2.80 3i1iB1 TYR 83 HB3 0.01 0.10 -0.05 -0.04 2.98 2.99 3i1iB1 TYR 83 HD2 -0.09 0.00 -0.08 -0.04 7.15 6.93 3i1iB1 TYR 83 HE2 -0.48 0.02 -0.03 -0.04 6.85 6.32 3i1iB1 PHE 84 H 0.29 0.65 0.26 -0.55 8.34 8.99 3i1iB1 PHE 84 HA 0.06 0.20 0.70 -0.75 4.62 4.83 3i1iB1 PHE 84 HB2 0.02 0.04 -0.49 -0.04 3.15 2.68 3i1iB1 PHE 84 HB3 0.02 -0.06 -0.03 -0.04 3.06 2.96 3i1iB1 PHE 84 HD2 0.00 -0.01 -0.46 -0.04 7.28 6.78 3i1iB1 PHE 84 HE2 -0.01 0.06 -0.15 -0.04 7.38 7.24 3i1iB1 PHE 84 HZ 0.02 0.00 -0.12 -0.04 7.32 7.19 3i1iB1 VAL 85 H -0.26 0.76 0.26 -0.55 8.24 8.45 3i1iB1 VAL 85 HA -0.11 0.39 0.96 -0.75 4.13 4.62 3i1iB1 VAL 85 HB 0.15 -0.12 0.06 -0.04 2.12 2.17 3i1iB1 VAL 85 HG13 0.06 0.01 -0.20 -0.04 0.97 0.80 3i1iB1 VAL 85 HG23 0.07 0.01 -0.30 -0.04 0.95 0.69 3i1iB1 ILE 86 H -0.16 0.61 0.45 -0.55 8.25 8.61 3i1iB1 ILE 86 HA -0.30 0.25 1.12 -0.75 4.18 4.49 3i1iB1 ILE 86 HB -0.14 -0.02 0.08 -0.04 1.89 1.78 3i1iB1 ILE 86 HG12 -0.32 -0.01 -0.19 -0.04 1.49 0.93 3i1iB1 ILE 86 HG13 -0.33 -0.05 -0.31 -0.04 1.21 0.47 3i1iB1 ILE 86 HG23 -0.10 -0.00 -0.12 -0.04 0.93 0.67 3i1iB1 ILE 86 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 3i1iB1 CYS 87 H -0.08 0.65 0.46 -0.55 8.50 8.99 3i1iB1 CYS 87 HA 0.07 0.37 0.80 -0.75 4.58 5.06 3i1iB1 CYS 87 HB2 0.06 -0.06 -0.09 -0.04 2.97 2.84 3i1iB1 CYS 87 HB3 0.07 0.08 0.19 -0.04 2.97 3.27 3i1iB1 THR 88 H 0.16 0.29 0.26 -0.55 8.28 8.44 3i1iB1 THR 88 HA 0.19 0.17 1.14 -0.75 4.39 5.14 3i1iB1 THR 88 HB 0.12 0.20 0.09 -0.04 4.32 4.68 3i1iB1 THR 88 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.07 3i1iB1 ASP 89 H 0.17 0.77 0.32 -0.55 8.40 9.11 3i1iB1 ASP 89 HA 0.30 -0.13 0.71 -0.75 4.63 4.76 3i1iB1 ASP 89 HB2 0.10 0.37 0.38 -0.04 2.71 3.53 3i1iB1 ASP 89 HB3 0.10 0.02 0.03 -0.04 2.70 2.81 3i1iB1 ASN 90 H 0.54 0.06 0.09 -0.55 8.53 8.68 3i1iB1 ASN 90 HA -0.01 0.06 0.55 -0.75 4.76 4.61 3i1iB1 ASN 90 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.78 3i1iB1 ASN 90 HB3 0.00 0.08 0.00 -0.04 2.79 2.83 3i1iB1 ASN 90 HD21 -0.69 0.26 -0.07 -0.04 7.03 6.49 3i1iB1 ASN 90 HD22 -0.34 -0.01 -0.13 -0.04 7.74 7.22 3i1iB1 LEU 91 H -0.12 0.10 0.15 -0.55 8.37 7.95 3i1iB1 LEU 91 HA -0.18 0.03 0.63 -0.75 4.35 4.09 3i1iB1 LEU 91 HB2 -0.27 0.00 0.14 -0.04 1.64 1.47 3i1iB1 LEU 91 HB3 -1.01 -0.02 -0.04 -0.04 1.64 0.53 3i1iB1 LEU 91 HG -0.11 0.01 -0.03 -0.04 1.64 1.47 3i1iB1 LEU 91 HD13 0.03 0.05 0.08 -0.04 0.93 1.05 3i1iB1 LEU 91 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 3i1iB1 CYS 92 H -0.29 0.61 0.30 -0.55 8.50 8.57 3i1iB1 CYS 92 HA -0.28 -0.10 0.27 -0.75 4.58 3.72 3i1iB1 CYS 92 HB2 -0.15 0.15 -0.14 -0.04 2.97 2.78 3i1iB1 CYS 92 HB3 -0.02 0.02 0.21 -0.04 2.97 3.13 3i1iB1 ASN 93 H -0.09 0.23 -0.36 -0.55 8.53 7.76 3i1iB1 ASN 93 HA -0.03 0.09 0.32 -0.75 4.76 4.39 3i1iB1 ASN 93 HB2 0.03 0.31 0.02 -0.04 2.88 3.19 3i1iB1 ASN 93 HB3 -0.01 -0.09 -0.12 -0.04 2.79 2.53 3i1iB1 ASN 93 HD21 -0.23 0.22 0.26 -0.04 7.03 7.24 3i1iB1 ASN 93 HD22 0.15 -0.07 0.07 -0.04 7.74 7.85 3i1iB1 VAL 94 H -0.07 0.25 0.16 -0.55 8.24 8.03 3i1iB1 VAL 94 HA 0.07 0.08 0.23 -0.75 4.13 3.75 3i1iB1 VAL 94 HB 0.32 -0.08 0.10 -0.04 2.12 2.41 3i1iB1 VAL 94 HG13 -0.34 0.05 -0.09 -0.04 0.97 0.54 3i1iB1 VAL 94 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 3i1iB1 GLN 95 H 0.01 0.13 -0.35 -0.55 8.47 7.71 3i1iB1 GLN 95 HA 0.08 0.23 0.46 -0.75 4.36 4.37 3i1iB1 GLN 95 HB2 0.03 -0.01 0.14 -0.04 2.15 2.26 3i1iB1 GLN 95 HB3 0.05 -0.08 0.10 -0.04 2.02 2.05 3i1iB1 GLN 95 HG2 0.04 -0.10 -0.06 -0.04 2.40 2.25 3i1iB1 GLN 95 HG3 -0.01 0.07 -0.04 -0.04 2.39 2.37 3i1iB1 GLN 95 HE21 0.12 -0.00 -0.02 -0.04 6.97 7.03 3i1iB1 GLN 95 HE22 0.14 -0.04 -0.09 -0.04 7.69 7.67 3i1iB1 VAL 96 H 0.06 0.31 -0.12 -0.55 8.24 7.93 3i1iB1 VAL 96 HA 0.01 0.09 0.10 -0.75 4.13 3.58 3i1iB1 VAL 96 HB 0.01 -0.01 -0.01 -0.04 2.12 2.06 3i1iB1 VAL 96 HG13 0.04 0.06 -0.03 -0.04 0.97 1.00 3i1iB1 VAL 96 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.77 3i1iB1 LYS 97 H 0.04 0.40 -0.22 -0.55 8.42 8.09 3i1iB1 LYS 97 HA 0.01 0.13 0.60 -0.75 4.32 4.31 3i1iB1 LYS 97 HB2 0.03 0.05 0.05 -0.04 1.87 1.97 3i1iB1 LYS 97 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 3i1iB1 LYS 97 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.36 3i1iB1 LYS 97 HG3 0.04 -0.06 -0.16 -0.04 1.46 1.25 3i1iB1 LYS 97 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3i1iB1 LYS 97 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 3i1iB1 LYS 97 HE2 0.05 -0.05 -0.19 -0.04 2.99 2.76 3i1iB1 LYS 97 HE3 0.03 -0.06 -0.22 -0.04 2.99 2.70 3i1iB1 ASN 98 H 0.03 0.31 -0.30 -0.55 8.53 8.03 3i1iB1 ASN 98 HA 0.03 0.05 0.67 -0.75 4.76 4.76 3i1iB1 ASN 98 HB2 0.06 -0.02 0.11 -0.04 2.88 2.99 3i1iB1 ASN 98 HB3 0.04 0.17 0.15 -0.04 2.79 3.12 3i1iB1 ASN 98 HD21 0.18 -0.04 -0.05 -0.04 7.03 7.08 3i1iB1 ASN 98 HD22 0.10 0.06 -0.02 -0.04 7.74 7.84 3i1iB1 PRO 99 HA -0.10 0.15 0.28 -0.51 4.44 4.26 3i1iB1 PRO 99 HB2 -0.36 -0.00 -0.01 -0.04 2.28 1.87 3i1iB1 PRO 99 HB3 -0.14 0.03 0.12 -0.04 2.02 1.99 3i1iB1 PRO 99 HG2 -0.37 -0.03 0.04 -0.04 2.03 1.63 3i1iB1 PRO 99 HG3 -0.11 0.01 0.08 -0.04 2.03 1.97 3i1iB1 PRO 99 HD2 0.00 -0.01 0.22 -0.04 3.68 3.86 3i1iB1 PRO 99 HD3 -0.03 0.25 0.29 -0.04 3.65 4.12 3i1iB1 HIS 100 H -0.06 -0.00 -0.44 -0.55 8.41 7.36 3i1iB1 HIS 100 HA -0.17 0.19 0.67 -0.75 4.63 4.56 3i1iB1 HIS 100 HB2 -0.05 -0.03 -0.07 -0.04 3.26 3.08 3i1iB1 HIS 100 HB3 -0.35 -0.01 0.05 -0.04 3.20 2.85 3i1iB1 HIS 100 HD2 -0.58 0.05 -0.03 -0.04 6.97 6.36 3i1iB1 HIS 100 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.71 3i1iB1 VAL 101 H 0.01 0.50 -0.21 -0.55 8.24 7.99 3i1iB1 VAL 101 HA 0.04 -0.01 0.59 -0.75 4.13 4.00 3i1iB1 VAL 101 HB 0.02 0.27 0.08 -0.04 2.12 2.44 3i1iB1 VAL 101 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.60 3i1iB1 VAL 101 HG23 0.04 -0.07 -0.06 -0.04 0.95 0.81 3i1iB1 ILE 102 H 0.03 0.18 0.16 -0.55 8.25 8.08 3i1iB1 ILE 102 HA 0.01 0.13 0.78 -0.75 4.18 4.34 3i1iB1 ILE 102 HB 0.04 0.07 0.20 -0.04 1.89 2.15 3i1iB1 ILE 102 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 3i1iB1 ILE 102 HG13 -0.01 0.03 -0.64 -0.04 1.21 0.55 3i1iB1 ILE 102 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.65 3i1iB1 ILE 102 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3i1iB1 THR 103 H 0.00 0.24 0.06 -0.55 8.28 8.04 3i1iB1 THR 103 HA 0.01 0.38 0.92 -0.75 4.39 4.93 3i1iB1 THR 103 HB -0.00 0.03 -0.27 -0.04 4.32 4.03 3i1iB1 THR 103 HG23 -0.04 0.00 -0.29 -0.04 1.22 0.85 3i1iB1 THR 104 H -0.04 0.29 0.28 -0.55 8.28 8.27 3i1iB1 THR 104 HA -0.01 0.13 0.93 -0.75 4.39 4.69 3i1iB1 THR 104 HB 0.09 0.01 0.18 -0.04 4.32 4.56 3i1iB1 THR 104 HG23 0.24 0.05 0.01 -0.04 1.22 1.48 3i1iB1 GLY 105 H -0.20 0.26 0.24 -0.55 8.43 8.18 3i1iB1 GLY 105 HA2 -1.73 0.19 0.59 -0.51 4.01 2.55 3i1iB1 GLY 105 HA3 -0.56 0.06 0.25 -0.51 4.01 3.25 3i1iB1 PRO 106 HA -0.10 0.15 0.42 -0.51 4.44 4.40 3i1iB1 PRO 106 HB2 0.02 -0.07 -0.01 -0.04 2.28 2.18 3i1iB1 PRO 106 HB3 -0.01 0.30 0.14 -0.04 2.02 2.42 3i1iB1 PRO 106 HG2 0.00 -0.06 -0.26 -0.04 2.03 1.67 3i1iB1 PRO 106 HG3 -0.58 0.20 -0.01 -0.04 2.03 1.60 3i1iB1 PRO 106 HD2 -0.30 0.07 0.13 -0.04 3.68 3.54 3i1iB1 PRO 106 HD3 -0.88 0.20 0.20 -0.04 3.65 3.13 3i1iB1 LYS 107 H -0.10 0.07 -0.32 -0.55 8.42 7.51 3i1iB1 LYS 107 HA -0.02 0.16 0.82 -0.75 4.32 4.53 3i1iB1 LYS 107 HB2 -0.01 0.01 -0.03 -0.04 1.87 1.80 3i1iB1 LYS 107 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3i1iB1 LYS 107 HG2 0.04 -0.10 -0.08 -0.04 1.46 1.28 3i1iB1 LYS 107 HG3 0.06 0.02 -0.02 -0.04 1.46 1.48 3i1iB1 LYS 107 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3i1iB1 LYS 107 HD3 -0.05 0.04 0.04 -0.04 1.68 1.68 3i1iB1 LYS 107 HE2 -0.02 -0.11 -0.01 -0.04 2.99 2.81 3i1iB1 LYS 107 HE3 0.15 0.02 0.02 -0.04 2.99 3.14 3i1iB1 SER 108 H 0.00 0.34 -0.17 -0.55 8.46 8.09 3i1iB1 SER 108 HA 0.05 0.05 0.56 -0.75 4.49 4.40 3i1iB1 SER 108 HB2 0.30 0.12 0.16 -0.04 3.95 4.48 3i1iB1 SER 108 HB3 0.19 0.11 0.10 -0.04 3.93 4.29 3i1iB1 ILE 109 H 0.03 0.10 0.10 -0.55 8.25 7.93 3i1iB1 ILE 109 HA -0.09 0.10 0.23 -0.75 4.18 3.68 3i1iB1 ILE 109 HB -0.02 -0.03 -0.03 -0.04 1.89 1.76 3i1iB1 ILE 109 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 3i1iB1 ILE 109 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.08 3i1iB1 ILE 109 HG23 -0.07 0.00 -0.46 -0.04 0.93 0.37 3i1iB1 ILE 109 HD13 -0.04 0.03 -0.17 -0.04 0.88 0.67 3i1iB1 ASN 110 H -0.35 0.88 0.09 -0.55 8.53 8.61 3i1iB1 ASN 110 HA -0.48 0.17 0.66 -0.75 4.76 4.36 3i1iB1 ASN 110 HB2 -1.22 0.13 0.04 -0.04 2.88 1.79 3i1iB1 ASN 110 HB3 -0.37 -0.07 0.16 -0.04 2.79 2.47 3i1iB1 ASN 110 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.90 3i1iB1 ASN 110 HD22 -0.21 0.10 -0.04 -0.04 7.74 7.56 3i1iB1 PRO 111 HA -0.04 0.05 0.31 -0.51 4.44 4.26 3i1iB1 PRO 111 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 3i1iB1 PRO 111 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 3i1iB1 PRO 111 HG2 0.04 0.03 0.12 -0.04 2.03 2.18 3i1iB1 PRO 111 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 3i1iB1 PRO 111 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 3i1iB1 PRO 111 HD3 0.05 0.42 0.28 -0.04 3.65 4.36 3i1iB1 LYS 112 H -0.04 0.14 -0.22 -0.55 8.42 7.74 3i1iB1 LYS 112 HA -0.02 0.10 0.54 -0.75 4.32 4.18 3i1iB1 LYS 112 HB2 -0.03 0.02 0.01 -0.04 1.87 1.82 3i1iB1 LYS 112 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 3i1iB1 LYS 112 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 3i1iB1 LYS 112 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 3i1iB1 LYS 112 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 3i1iB1 LYS 112 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 3i1iB1 LYS 112 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 3i1iB1 LYS 112 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3i1iB1 THR 113 H -0.09 0.37 -0.31 -0.55 8.28 7.71 3i1iB1 THR 113 HA -0.05 0.23 0.98 -0.75 4.39 4.79 3i1iB1 THR 113 HB -0.06 -0.00 0.07 -0.04 4.32 4.29 3i1iB1 THR 113 HG23 -0.06 -0.00 -0.25 -0.04 1.22 0.87 3i1iB1 GLY 114 H -0.07 0.33 0.08 -0.55 8.43 8.21 3i1iB1 GLY 114 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.72 3i1iB1 GLY 114 HA3 -0.05 0.07 0.53 -0.51 4.01 4.05 3i1iB1 ASP 115 H -0.11 0.07 -0.34 -0.55 8.40 7.48 3i1iB1 ASP 115 HA -0.07 0.19 0.99 -0.75 4.63 4.98 3i1iB1 ASP 115 HB2 -0.09 0.03 -0.05 -0.04 2.71 2.56 3i1iB1 ASP 115 HB3 -0.07 0.01 0.07 -0.04 2.70 2.67 3i1iB1 GLU 116 H -0.07 0.07 0.10 -0.55 8.60 8.16 3i1iB1 GLU 116 HA -0.05 0.29 0.36 -0.75 4.29 4.14 3i1iB1 GLU 116 HB2 -0.07 -0.07 0.10 -0.04 2.09 2.00 3i1iB1 GLU 116 HB3 -0.03 0.15 0.11 -0.04 1.99 2.18 3i1iB1 GLU 116 HG2 -0.03 0.24 -0.09 -0.04 2.34 2.42 3i1iB1 GLU 116 HG3 -0.05 -0.11 0.03 -0.04 2.34 2.17 3i1iB1 TYR 117 H 0.14 0.48 0.15 -0.55 8.29 8.51 3i1iB1 TYR 117 HA 0.03 0.00 0.41 -0.75 4.56 4.25 3i1iB1 TYR 117 HB2 0.12 -0.02 0.07 -0.04 3.06 3.19 3i1iB1 TYR 117 HB3 0.17 0.02 -0.30 -0.04 2.98 2.83 3i1iB1 TYR 117 HD2 0.07 0.11 -0.14 -0.04 7.15 7.14 3i1iB1 TYR 117 HE2 0.04 0.01 -0.12 -0.04 6.85 6.74 3i1iB1 ALA 118 H 0.10 0.52 0.01 -0.55 8.40 8.48 3i1iB1 ALA 118 HA 0.04 -0.02 0.29 -0.75 4.34 3.89 3i1iB1 ALA 118 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.33 3i1iB1 ASP 120 HA 0.11 -0.12 0.26 -0.75 4.63 4.13 3i1iB1 ASP 120 HB2 0.08 -0.07 0.12 -0.04 2.71 2.80 3i1iB1 ASP 120 HB3 0.17 0.12 -0.04 -0.04 2.70 2.91 3i1iB1 PHE 121 H 0.28 0.52 1.13 -0.55 8.34 9.72 3i1iB1 PHE 121 HA -0.31 -0.00 0.43 -0.75 4.62 3.98 3i1iB1 PHE 121 HB2 -0.22 -0.04 -0.02 -0.04 3.15 2.83 3i1iB1 PHE 121 HB3 -0.65 0.01 0.03 -0.04 3.06 2.41 3i1iB1 PHE 121 HD2 -0.86 0.05 -0.16 -0.04 7.28 6.28 3i1iB1 PHE 121 HE2 -0.29 -0.03 -0.09 -0.04 7.38 6.93 3i1iB1 PHE 121 HZ -0.08 -0.01 -0.15 -0.04 7.32 7.03 3i1iB1 PRO 122 HA -0.17 0.08 0.54 -0.51 4.44 4.38 3i1iB1 PRO 122 HB2 -0.85 0.08 -0.13 -0.04 2.28 1.34 3i1iB1 PRO 122 HB3 -0.56 -0.04 0.05 -0.04 2.02 1.44 3i1iB1 PRO 122 HG2 -2.13 0.00 -0.03 -0.04 2.03 -0.17 3i1iB1 PRO 122 HG3 -1.35 0.00 -0.03 -0.04 2.03 0.61 3i1iB1 PRO 122 HD2 -2.93 0.04 0.14 -0.04 3.68 0.89 3i1iB1 PRO 122 HD3 -0.93 0.17 0.14 -0.04 3.65 2.99 3i1iB1 VAL 123 H 0.02 0.07 0.13 -0.55 8.24 7.91 3i1iB1 VAL 123 HA 0.32 0.11 0.49 -0.75 4.13 4.29 3i1iB1 VAL 123 HB 0.01 -0.08 0.09 -0.04 2.12 2.11 3i1iB1 VAL 123 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.67 3i1iB1 VAL 123 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3i1iB1 PHE 124 H 0.22 0.25 0.20 -0.55 8.34 8.46 3i1iB1 PHE 124 HA 0.24 0.04 0.84 -0.75 4.62 4.99 3i1iB1 PHE 124 HB2 0.34 -0.04 0.06 -0.04 3.15 3.47 3i1iB1 PHE 124 HB3 0.39 0.12 -0.13 -0.04 3.06 3.40 3i1iB1 PHE 124 HD2 0.13 0.07 -0.14 -0.04 7.28 7.29 3i1iB1 PHE 124 HE2 -0.04 -0.01 -0.28 -0.04 7.38 7.01 3i1iB1 PHE 124 HZ -0.10 0.05 -0.14 -0.04 7.32 7.09 3i1iB1 THR 125 H 0.18 0.08 0.22 -0.55 8.28 8.20 3i1iB1 THR 125 HA -0.41 0.30 0.84 -0.75 4.39 4.36 3i1iB1 THR 125 HB -0.03 0.06 0.12 -0.04 4.32 4.43 3i1iB1 THR 125 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.05 3i1iB1 PHE 126 H -0.11 0.27 0.12 -0.55 8.34 8.07 3i1iB1 PHE 126 HA 0.16 0.09 0.52 -0.75 4.62 4.63 3i1iB1 PHE 126 HB2 0.12 -0.02 0.09 -0.04 3.15 3.30 3i1iB1 PHE 126 HB3 0.07 0.16 0.14 -0.04 3.06 3.39 3i1iB1 PHE 126 HD2 0.06 -0.02 -0.01 -0.04 7.28 7.27 3i1iB1 PHE 126 HE2 0.00 0.00 -0.12 -0.04 7.38 7.23 3i1iB1 PHE 126 HZ -0.06 0.00 -0.02 -0.04 7.32 7.21 3i1iB1 LEU 127 H 0.12 0.05 -0.21 -0.55 8.37 7.79 3i1iB1 LEU 127 HA 0.01 0.17 0.58 -0.75 4.35 4.36 3i1iB1 LEU 127 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 3i1iB1 LEU 127 HB3 -0.02 -0.11 0.02 -0.04 1.64 1.49 3i1iB1 LEU 127 HG -0.18 -0.03 -0.18 -0.04 1.64 1.21 3i1iB1 LEU 127 HD13 -0.39 0.02 -0.01 -0.04 0.93 0.51 3i1iB1 LEU 127 HD23 -0.46 0.02 -0.03 -0.04 0.89 0.39 3i1iB1 ASP 128 H 0.10 0.07 -0.18 -0.55 8.40 7.85 3i1iB1 ASP 128 HA 0.08 0.05 0.40 -0.75 4.63 4.42 3i1iB1 ASP 128 HB2 0.27 0.20 0.23 -0.04 2.71 3.37 3i1iB1 ASP 128 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 3i1iB1 VAL 129 H 0.17 0.13 -0.32 -0.55 8.24 7.68 3i1iB1 VAL 129 HA -0.03 0.03 0.35 -0.75 4.13 3.73 3i1iB1 VAL 129 HB 0.28 0.11 0.16 -0.04 2.12 2.62 3i1iB1 VAL 129 HG13 0.11 0.02 -0.09 -0.04 0.97 0.96 3i1iB1 VAL 129 HG23 0.25 -0.03 0.01 -0.04 0.95 1.14 3i1iB1 ALA 130 H 0.08 0.34 -0.16 -0.55 8.40 8.11 3i1iB1 ALA 130 HA 0.10 0.02 0.28 -0.75 4.34 3.99 3i1iB1 ALA 130 HB3 -0.26 0.02 0.05 -0.04 1.41 1.17 3i1iB1 ARG 131 H -0.06 0.51 -0.30 -0.55 8.46 8.05 3i1iB1 ARG 131 HA 0.02 0.04 0.22 -0.75 4.34 3.87 3i1iB1 ARG 131 HB2 0.08 0.10 0.12 -0.04 1.90 2.15 3i1iB1 ARG 131 HB3 0.16 -0.08 0.09 -0.04 1.80 1.93 3i1iB1 ARG 131 HG2 0.00 0.01 -0.07 -0.04 1.67 1.58 3i1iB1 ARG 131 HG3 -0.06 0.10 -0.05 -0.04 1.67 1.62 3i1iB1 ARG 131 HD2 0.07 -0.02 0.00 -0.04 3.22 3.23 3i1iB1 ARG 131 HD3 -0.09 0.01 -0.03 -0.04 3.22 3.06 3i1iB1 GLN 133 HA 0.01 -0.12 0.28 -0.75 4.36 3.78 3i1iB1 GLN 133 HB2 0.50 0.16 -0.01 -0.04 2.15 2.77 3i1iB1 GLN 133 HB3 0.32 -0.08 -0.10 -0.04 2.02 2.12 3i1iB1 GLN 133 HG2 0.11 -0.09 -0.02 -0.04 2.40 2.36 3i1iB1 GLN 133 HG3 0.14 0.21 0.01 -0.04 2.39 2.70 3i1iB1 GLN 133 HE21 0.11 0.01 -0.11 -0.04 6.97 6.94 3i1iB1 GLN 133 HE22 0.10 -0.07 -0.06 -0.04 7.69 7.62 3i1iB1 CYS 134 H -0.06 0.56 -1.47 -0.55 8.50 6.98 3i1iB1 CYS 134 HA 0.28 0.00 0.40 -0.75 4.58 4.51 3i1iB1 CYS 134 HB2 -1.11 0.12 0.05 -0.04 2.97 1.99 3i1iB1 CYS 134 HB3 -0.36 0.13 0.14 -0.04 2.97 2.83 3i1iB1 GLU 135 H -0.04 0.43 0.21 -0.55 8.60 8.66 3i1iB1 GLU 135 HA 0.00 0.05 0.54 -0.75 4.29 4.13 3i1iB1 GLU 135 HB2 0.14 0.01 -0.03 -0.04 2.09 2.17 3i1iB1 GLU 135 HB3 0.24 -0.06 0.00 -0.04 1.99 2.13 3i1iB1 GLU 135 HG2 0.05 0.27 0.11 -0.04 2.34 2.73 3i1iB1 GLU 135 HG3 0.13 -0.04 -0.01 -0.04 2.34 2.38 3i1iB1 LEU 136 H -0.29 0.21 -0.34 -0.55 8.37 7.40 3i1iB1 LEU 136 HA -1.13 0.01 0.49 -0.75 4.35 2.96 3i1iB1 LEU 136 HB2 -0.94 -0.06 0.02 -0.04 1.64 0.62 3i1iB1 LEU 136 HB3 -0.39 0.24 0.08 -0.04 1.64 1.53 3i1iB1 LEU 136 HG -0.81 -0.06 -0.07 -0.04 1.64 0.65 3i1iB1 LEU 136 HD13 -0.51 0.00 -0.16 -0.04 0.93 0.22 3i1iB1 LEU 136 HD23 -0.72 -0.01 -0.05 -0.04 0.89 0.07 3i1iB1 ILE 137 H -0.09 0.44 -0.15 -0.55 8.25 7.90 3i1iB1 ILE 137 HA -0.08 -0.03 0.24 -0.75 4.18 3.55 3i1iB1 ILE 137 HB 0.13 0.09 0.13 -0.04 1.89 2.20 3i1iB1 ILE 137 HG12 0.05 0.25 -0.03 -0.04 1.49 1.72 3i1iB1 ILE 137 HG13 -0.03 -0.02 -0.12 -0.04 1.21 1.01 3i1iB1 ILE 137 HG23 0.01 0.02 -0.20 -0.04 0.93 0.73 3i1iB1 ILE 137 HD13 -0.10 -0.04 -0.13 -0.04 0.88 0.58 3i1iB1 LYS 138 H -0.04 0.48 -0.13 -0.55 8.42 8.18 3i1iB1 LYS 138 HA -0.01 0.13 0.47 -0.75 4.32 4.16 3i1iB1 LYS 138 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 3i1iB1 LYS 138 HB3 0.01 -0.11 0.03 -0.04 1.79 1.67 3i1iB1 LYS 138 HG2 -0.00 0.08 0.05 -0.04 1.46 1.54 3i1iB1 LYS 138 HG3 -0.03 0.21 0.10 -0.04 1.46 1.70 3i1iB1 LYS 138 HD2 0.00 -0.08 0.00 -0.04 1.69 1.57 3i1iB1 LYS 138 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 3i1iB1 LYS 138 HE2 -0.06 0.07 -0.15 -0.04 2.99 2.81 3i1iB1 LYS 138 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 3i1iB1 ASP 139 H -0.06 0.48 -0.20 -0.55 8.40 8.08 3i1iB1 ASP 139 HA 0.04 -0.07 0.20 -0.75 4.63 4.05 3i1iB1 ASP 139 HB2 0.12 0.05 0.15 -0.04 2.71 2.99 3i1iB1 ASP 139 HB3 -0.10 0.10 0.17 -0.04 2.70 2.84 3i1iB1 GLY 141 HA2 -0.00 -0.03 0.22 -0.51 4.01 3.68 3i1iB1 GLY 141 HA3 -0.01 -0.18 0.35 -0.51 4.01 3.66 3i1iB1 ILE 142 H -0.01 0.68 0.28 -0.55 8.25 8.65 3i1iB1 ILE 142 HA -0.00 0.07 0.92 -0.75 4.18 4.41 3i1iB1 ILE 142 HB -0.00 0.09 0.07 -0.04 1.89 2.01 3i1iB1 ILE 142 HG12 -0.01 -0.08 -0.01 -0.04 1.49 1.35 3i1iB1 ILE 142 HG13 -0.02 0.05 -0.15 -0.04 1.21 1.05 3i1iB1 ILE 142 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 3i1iB1 ILE 142 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 3i1iB1 ALA 143 H 0.01 0.10 0.23 -0.55 8.40 8.20 3i1iB1 ALA 143 HA 0.03 0.19 0.73 -0.75 4.34 4.54 3i1iB1 ALA 143 HB3 0.01 -0.02 0.00 -0.04 1.41 1.37 3i1iB1 ARG 144 H 0.03 0.10 0.21 -0.55 8.46 8.25 3i1iB1 ARG 144 HA 0.07 0.27 0.67 -0.75 4.34 4.60 3i1iB1 ARG 144 HB2 0.03 -0.12 0.07 -0.04 1.90 1.84 3i1iB1 ARG 144 HB3 0.04 0.11 -0.01 -0.04 1.80 1.90 3i1iB1 ARG 144 HG2 0.07 0.30 0.00 -0.04 1.67 2.00 3i1iB1 ARG 144 HG3 0.04 -0.16 -0.22 -0.04 1.67 1.29 3i1iB1 ARG 144 HD2 0.03 -0.10 -0.00 -0.04 3.22 3.11 3i1iB1 ARG 144 HD3 0.03 -0.11 -0.00 -0.04 3.22 3.10 3i1iB1 LEU 145 H 0.01 0.31 0.07 -0.55 8.37 8.21 3i1iB1 LEU 145 HA -0.03 0.08 0.83 -0.75 4.35 4.47 3i1iB1 LEU 145 HB2 -0.14 0.02 -0.00 -0.04 1.64 1.47 3i1iB1 LEU 145 HB3 -0.18 0.10 -0.06 -0.04 1.64 1.46 3i1iB1 LEU 145 HG -0.18 0.00 -0.21 -0.04 1.64 1.21 3i1iB1 LEU 145 HD13 -1.03 0.01 -0.09 -0.04 0.93 -0.21 3i1iB1 LEU 145 HD23 -0.19 0.00 -0.15 -0.04 0.89 0.51 3i1iB1 HIS 146 H 0.09 0.40 0.23 -0.55 8.41 8.58 3i1iB1 HIS 146 HA -0.04 0.05 0.65 -0.75 4.63 4.54 3i1iB1 HIS 146 HB2 0.02 -0.00 0.07 -0.04 3.26 3.31 3i1iB1 HIS 146 HB3 -0.08 0.05 -0.07 -0.04 3.20 3.06 3i1iB1 HIS 146 HD2 -0.38 -0.07 -0.19 -0.04 6.97 6.29 3i1iB1 HIS 146 HE1 0.01 -0.06 0.04 -0.04 7.75 7.70 3i1iB1 ALA 147 H -0.03 0.32 0.21 -0.55 8.40 8.35 3i1iB1 ALA 147 HA -0.08 0.21 0.37 -0.75 4.34 4.08 3i1iB1 ALA 147 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 3i1iB1 VAL 148 H -0.04 0.82 0.25 -0.55 8.24 8.72 3i1iB1 VAL 148 HA -0.17 0.20 0.69 -0.75 4.13 4.09 3i1iB1 VAL 148 HB -0.44 -0.06 0.04 -0.04 2.12 1.63 3i1iB1 VAL 148 HG13 0.03 0.04 0.03 -0.04 0.97 1.04 3i1iB1 VAL 148 HG23 -0.33 -0.01 0.02 -0.04 0.95 0.59 3i1iB1 GLY 150 HA2 0.03 -0.10 0.24 -0.51 4.01 3.67 3i1iB1 GLY 150 HA3 0.00 0.02 0.04 -0.51 4.01 3.55 3i1iB1 PRO 151 HA -0.11 0.39 0.89 -0.51 4.44 5.11 3i1iB1 PRO 151 HB2 -0.37 -0.05 -0.06 -0.04 2.28 1.75 3i1iB1 PRO 151 HB3 -0.11 0.10 0.01 -0.04 2.02 1.98 3i1iB1 PRO 151 HG2 -0.49 -0.16 0.08 -0.04 2.03 1.43 3i1iB1 PRO 151 HG3 -0.84 0.04 0.03 -0.04 2.03 1.22 3i1iB1 PRO 151 HD2 -0.35 0.25 0.25 -0.04 3.68 3.78 3i1iB1 PRO 151 HD3 -1.10 0.13 0.13 -0.04 3.65 2.76 3i1iB1 SER 152 H -0.14 0.77 0.13 -0.55 8.46 8.67 3i1iB1 SER 152 HA -0.06 0.27 0.45 -0.75 4.49 4.41 3i1iB1 SER 152 HB2 -0.14 0.06 0.04 -0.04 3.95 3.87 3i1iB1 SER 152 HB3 -0.10 -0.11 -0.01 -0.04 3.93 3.67 3i1iB1 ALA 153 H -0.09 -0.03 0.25 -0.55 8.40 7.98 3i1iB1 ALA 153 HA -0.48 0.05 0.41 -0.75 4.34 3.57 3i1iB1 ALA 153 HB3 -0.39 -0.02 0.12 -0.04 1.41 1.08 3i1iB1 GLY 154 H -0.21 0.32 -0.36 -0.55 8.43 7.63 3i1iB1 GLY 154 HA2 -0.20 -0.01 0.07 -0.51 4.01 3.35 3i1iB1 GLY 154 HA3 -0.16 0.19 -0.11 -0.51 4.01 3.42 3i1iB1 GLY 155 H -0.15 0.04 -1.18 -0.55 8.43 6.59 3i1iB1 GLY 155 HA2 -0.03 0.25 0.28 -0.51 4.01 4.01 3i1iB1 GLY 155 HA3 -0.08 -0.03 0.03 -0.51 4.01 3.42 3i1iB1 ILE 157 HA 0.16 -0.13 0.26 -0.75 4.18 3.72 3i1iB1 ILE 157 HB 0.01 0.18 0.02 -0.04 1.89 2.05 3i1iB1 ILE 157 HG12 0.19 -0.11 0.09 -0.04 1.49 1.62 3i1iB1 ILE 157 HG13 -0.37 0.12 0.11 -0.04 1.21 1.03 3i1iB1 ILE 157 HG23 0.29 -0.01 -0.16 -0.04 0.93 1.01 3i1iB1 ILE 157 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 3i1iB1 ALA 158 H 0.05 0.55 -1.03 -0.55 8.40 7.42 3i1iB1 ALA 158 HA 0.24 -0.03 0.31 -0.75 4.34 4.10 3i1iB1 ALA 158 HB3 0.06 0.07 -0.14 -0.04 1.41 1.36 3i1iB1 GLN 159 H 0.11 0.41 0.16 -0.55 8.47 8.61 3i1iB1 GLN 159 HA 0.13 0.11 0.33 -0.75 4.36 4.18 3i1iB1 GLN 159 HB2 0.18 -0.03 -0.03 -0.04 2.15 2.24 3i1iB1 GLN 159 HB3 0.13 -0.09 -0.05 -0.04 2.02 1.97 3i1iB1 GLN 159 HG2 0.07 -0.03 -0.09 -0.04 2.40 2.31 3i1iB1 GLN 159 HG3 0.06 0.26 -0.06 -0.04 2.39 2.61 3i1iB1 GLN 159 HE21 0.05 -0.09 -0.28 -0.04 6.97 6.61 3i1iB1 GLN 159 HE22 -0.01 0.32 -0.12 -0.04 7.69 7.85 3i1iB1 GLN 160 H 0.22 0.16 -0.32 -0.55 8.47 7.97 3i1iB1 GLN 160 HA 0.23 0.01 0.36 -0.75 4.36 4.21 3i1iB1 GLN 160 HB2 0.18 0.26 0.02 -0.04 2.15 2.56 3i1iB1 GLN 160 HB3 0.10 -0.06 -0.03 -0.04 2.02 1.99 3i1iB1 GLN 160 HG2 0.28 0.00 -0.11 -0.04 2.40 2.54 3i1iB1 GLN 160 HG3 0.25 -0.13 -0.29 -0.04 2.39 2.18 3i1iB1 GLN 160 HE21 0.14 0.11 -0.10 -0.04 6.97 7.08 3i1iB1 GLN 160 HE22 0.23 -0.11 -0.09 -0.04 7.69 7.67 3i1iB1 TRP 161 H 0.42 0.53 -0.15 -0.55 7.97 8.22 3i1iB1 TRP 161 HA 0.29 -0.02 0.45 -0.75 4.62 4.58 3i1iB1 TRP 161 HB2 0.11 0.14 0.12 -0.04 3.23 3.56 3i1iB1 TRP 161 HB3 0.13 0.06 -0.10 -0.04 3.23 3.27 3i1iB1 TRP 161 HD1 0.09 0.12 -0.14 -0.04 7.22 7.24 3i1iB1 TRP 161 HE1 0.04 -0.02 -0.08 -0.04 10.20 10.11 3i1iB1 TRP 161 HE3 0.14 0.10 -0.03 -0.04 7.59 7.76 3i1iB1 TRP 161 HZ2 -0.06 -0.06 -0.34 -0.04 7.44 6.94 3i1iB1 TRP 161 HZ3 -0.14 0.04 -0.07 -0.04 7.13 6.91 3i1iB1 TRP 161 HH2 -0.18 -0.04 -0.08 -0.04 7.19 6.85 3i1iB1 ALA 162 H 0.28 0.40 -0.36 -0.55 8.40 8.18 3i1iB1 ALA 162 HA 0.21 0.12 0.17 -0.75 4.34 4.07 3i1iB1 ALA 162 HB3 0.12 0.01 0.04 -0.04 1.41 1.53 3i1iB1 VAL 163 H 0.12 0.32 -0.25 -0.55 8.24 7.87 3i1iB1 VAL 163 HA -0.07 0.10 0.42 -0.75 4.13 3.83 3i1iB1 VAL 163 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 3i1iB1 VAL 163 HG13 -0.36 0.01 -0.09 -0.04 0.97 0.49 3i1iB1 VAL 163 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 3i1iB1 HIS 164 H 0.06 0.48 -0.12 -0.55 8.41 8.28 3i1iB1 HIS 164 HA -0.11 0.12 0.70 -0.75 4.63 4.57 3i1iB1 HIS 164 HB2 -0.33 0.16 0.06 -0.04 3.26 3.11 3i1iB1 HIS 164 HB3 -0.57 -0.08 0.04 -0.04 3.20 2.55 3i1iB1 HIS 164 HD2 -0.13 -0.03 0.03 -0.04 6.97 6.80 3i1iB1 HIS 164 HE1 0.22 0.05 -0.02 -0.04 7.75 7.96 3i1iB1 TYR 165 H 0.11 0.53 -0.14 -0.55 8.29 8.24 3i1iB1 TYR 165 HA 0.05 0.04 0.70 -0.75 4.56 4.60 3i1iB1 TYR 165 HB2 0.18 0.12 0.16 -0.04 3.06 3.48 3i1iB1 TYR 165 HB3 0.16 -0.04 0.14 -0.04 2.98 3.20 3i1iB1 TYR 165 HD2 -0.44 -0.00 -0.00 -0.04 7.15 6.66 3i1iB1 TYR 165 HE2 -0.37 -0.05 -0.19 -0.04 6.85 6.20 3i1iB1 PRO 166 HA 0.08 0.15 0.37 -0.51 4.44 4.53 3i1iB1 PRO 166 HB2 -0.11 -0.07 0.02 -0.04 2.28 2.08 3i1iB1 PRO 166 HB3 -0.04 0.42 0.20 -0.04 2.02 2.56 3i1iB1 PRO 166 HG2 -0.22 -0.16 0.05 -0.04 2.03 1.66 3i1iB1 PRO 166 HG3 -0.10 0.07 0.05 -0.04 2.03 2.01 3i1iB1 PRO 166 HD2 0.01 0.07 -0.19 -0.04 3.68 3.52 3i1iB1 PRO 166 HD3 -0.04 0.21 -0.44 -0.04 3.65 3.33 3i1iB1 HIS 167 H -0.05 0.02 -0.18 -0.55 8.41 7.65 3i1iB1 HIS 167 HA 0.07 0.03 0.17 -0.75 4.63 4.14 3i1iB1 HIS 167 HB2 0.11 0.03 0.03 -0.04 3.26 3.38 3i1iB1 HIS 167 HB3 0.07 -0.02 0.08 -0.04 3.20 3.29 3i1iB1 HIS 167 HD2 0.07 0.00 0.01 -0.04 6.97 7.01 3i1iB1 HIS 167 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 3i1iB1 VAL 169 HA 0.05 -0.19 0.32 -0.75 4.13 3.56 3i1iB1 VAL 169 HB 0.15 0.04 0.08 -0.04 2.12 2.36 3i1iB1 VAL 169 HG13 0.07 -0.04 -0.21 -0.04 0.97 0.75 3i1iB1 VAL 169 HG23 0.34 0.00 -0.12 -0.04 0.95 1.14 3i1iB1 GLU 170 H -0.02 0.43 0.22 -0.55 8.60 8.69 3i1iB1 GLU 170 HA -0.03 0.06 0.68 -0.75 4.29 4.24 3i1iB1 GLU 170 HB2 -0.16 0.16 0.32 -0.04 2.09 2.38 3i1iB1 GLU 170 HB3 -0.18 -0.09 0.13 -0.04 1.99 1.81 3i1iB1 GLU 170 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 3i1iB1 GLU 170 HG3 -0.01 0.12 0.13 -0.04 2.34 2.54 3i1iB1 ARG 171 H -0.07 0.13 -0.15 -0.55 8.46 7.83 3i1iB1 ARG 171 HA 0.04 0.35 0.85 -0.75 4.34 4.83 3i1iB1 ARG 171 HB2 -0.12 0.03 0.23 -0.04 1.90 2.00 3i1iB1 ARG 171 HB3 0.16 -0.02 0.05 -0.04 1.80 1.95 3i1iB1 ARG 171 HG2 -0.46 -0.02 -0.08 -0.04 1.67 1.07 3i1iB1 ARG 171 HG3 -0.32 -0.11 -0.37 -0.04 1.67 0.83 3i1iB1 ARG 171 HD2 -0.47 -0.02 -0.01 -0.04 3.22 2.69 3i1iB1 ARG 171 HD3 -0.52 -0.01 -0.12 -0.04 3.22 2.53 3i1iB1 ILE 173 HA -0.11 0.00 0.38 -0.75 4.18 3.70 3i1iB1 ILE 173 HB 0.07 0.00 -0.01 -0.04 1.89 1.91 3i1iB1 ILE 173 HG12 -0.19 -0.07 -0.01 -0.04 1.49 1.17 3i1iB1 ILE 173 HG13 0.13 0.05 -0.18 -0.04 1.21 1.17 3i1iB1 ILE 173 HG23 -0.07 -0.04 -0.21 -0.04 0.93 0.57 3i1iB1 ILE 173 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.83 3i1iB1 GLY 174 H -0.06 0.45 0.24 -0.55 8.43 8.51 3i1iB1 GLY 174 HA2 0.00 0.30 0.95 -0.51 4.01 4.76 3i1iB1 GLY 174 HA3 -0.02 -0.12 0.27 -0.51 4.01 3.63 3i1iB1 VAL 175 H 0.02 0.65 0.21 -0.55 8.24 8.57 3i1iB1 VAL 175 HA -0.15 0.27 0.86 -0.75 4.13 4.36 3i1iB1 VAL 175 HB 0.12 -0.07 0.01 -0.04 2.12 2.14 3i1iB1 VAL 175 HG13 -0.21 -0.00 0.04 -0.04 0.97 0.76 3i1iB1 VAL 175 HG23 0.09 0.05 -0.15 -0.04 0.95 0.89 3i1iB1 ILE 176 H -0.15 0.73 0.32 -0.55 8.25 8.60 3i1iB1 ILE 176 HA -0.09 -0.07 0.48 -0.75 4.18 3.74 3i1iB1 ILE 176 HB -0.34 -0.08 0.27 -0.04 1.89 1.70 3i1iB1 ILE 176 HG12 -0.24 -0.00 -0.27 -0.04 1.49 0.94 3i1iB1 ILE 176 HG13 -0.28 0.00 -0.01 -0.04 1.21 0.88 3i1iB1 ILE 176 HG23 -0.23 0.02 0.12 -0.04 0.93 0.80 3i1iB1 ILE 176 HD13 -0.83 0.03 0.07 -0.04 0.88 0.11 3i1iB1 THR 177 H -0.05 0.22 -0.19 -0.55 8.28 7.71 3i1iB1 THR 177 HA -0.02 0.09 0.76 -0.75 4.39 4.47 3i1iB1 THR 177 HB -0.08 0.08 -0.23 -0.04 4.32 4.06 3i1iB1 THR 177 HG23 -0.03 0.03 -0.37 -0.04 1.22 0.81 3i1iB1 ASN 178 H 0.01 0.33 0.04 -0.55 8.53 8.36 3i1iB1 ASN 178 HA 0.06 0.14 0.41 -0.75 4.76 4.62 3i1iB1 ASN 178 HB2 0.07 -0.05 -0.25 -0.04 2.88 2.61 3i1iB1 ASN 178 HB3 0.07 -0.01 -0.09 -0.04 2.79 2.72 3i1iB1 ASN 178 HD21 0.19 0.23 -0.26 -0.04 7.03 7.15 3i1iB1 ASN 178 HD22 0.11 -0.08 -0.16 -0.04 7.74 7.57 3i1iB1 PRO 179 HA 0.16 0.13 0.41 -0.51 4.44 4.63 3i1iB1 PRO 179 HB2 -0.00 -0.08 -0.08 -0.04 2.28 2.07 3i1iB1 PRO 179 HB3 0.03 0.11 0.03 -0.04 2.02 2.15 3i1iB1 PRO 179 HG2 0.01 -0.05 0.00 -0.04 2.03 1.96 3i1iB1 PRO 179 HG3 0.04 0.13 0.00 -0.04 2.03 2.17 3i1iB1 PRO 179 HD2 0.09 0.05 0.08 -0.04 3.68 3.85 3i1iB1 PRO 179 HD3 0.06 0.22 0.03 -0.04 3.65 3.92 3i1iB1 GLN 180 H 0.02 0.19 -0.30 -0.55 8.47 7.84 3i1iB1 GLN 180 HA -0.15 0.24 0.68 -0.75 4.36 4.38 3i1iB1 GLN 180 HB2 -0.13 -0.08 -0.04 -0.04 2.15 1.86 3i1iB1 GLN 180 HB3 -0.09 0.12 0.02 -0.04 2.02 2.02 3i1iB1 GLN 180 HG2 -0.09 -0.06 -0.04 -0.04 2.40 2.17 3i1iB1 GLN 180 HG3 -0.06 -0.11 -0.56 -0.04 2.39 1.61 3i1iB1 GLN 180 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 3i1iB1 GLN 180 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 3i1iB1 ASN 181 H 0.07 0.66 0.15 -0.55 8.53 8.85 3i1iB1 ASN 181 HA 0.07 0.03 0.38 -0.75 4.76 4.49 3i1iB1 ASN 181 HB2 0.15 0.13 0.20 -0.04 2.88 3.32 3i1iB1 ASN 181 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 3i1iB1 ASN 181 HD21 0.00 -0.11 -0.26 -0.04 7.03 6.62 3i1iB1 ASN 181 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 3i1iB1 PRO 182 HA -0.15 0.06 0.48 -0.51 4.44 4.32 3i1iB1 PRO 182 HB2 0.01 -0.17 0.12 -0.04 2.28 2.19 3i1iB1 PRO 182 HB3 0.03 -0.04 0.17 -0.04 2.02 2.14 3i1iB1 PRO 182 HG2 0.07 0.13 0.18 -0.04 2.03 2.37 3i1iB1 PRO 182 HG3 0.02 0.05 0.13 -0.04 2.03 2.18 3i1iB1 PRO 182 HD2 0.01 0.12 0.26 -0.04 3.68 4.02 3i1iB1 PRO 182 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 3i1iB1 ILE 183 H -0.06 0.14 0.20 -0.55 8.25 7.99 3i1iB1 ILE 183 HA -0.03 0.19 0.43 -0.75 4.18 4.01 3i1iB1 ILE 183 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 3i1iB1 ILE 183 HG12 -0.06 -0.01 0.12 -0.04 1.49 1.51 3i1iB1 ILE 183 HG13 -0.03 -0.00 0.06 -0.04 1.21 1.20 3i1iB1 ILE 183 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 3i1iB1 ILE 183 HD13 -0.04 0.04 0.01 -0.04 0.88 0.85 3i1iB1 ILE 184 H 0.00 0.09 -0.09 -0.55 8.25 7.70 3i1iB1 ILE 184 HA -0.00 0.05 0.34 -0.75 4.18 3.82 3i1iB1 ILE 184 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 3i1iB1 ILE 184 HG12 -0.00 0.06 -0.09 -0.04 1.49 1.41 3i1iB1 ILE 184 HG13 0.00 -0.03 0.08 -0.04 1.21 1.22 3i1iB1 ILE 184 HG23 0.02 0.03 0.01 -0.04 0.93 0.95 3i1iB1 ILE 184 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3i1iB1 THR 185 H -0.01 0.13 -0.28 -0.55 8.28 7.57 3i1iB1 THR 185 HA -0.03 0.05 0.48 -0.75 4.39 4.14 3i1iB1 THR 185 HB -0.02 0.09 0.14 -0.04 4.32 4.49 3i1iB1 THR 185 HG23 -0.06 -0.00 -0.01 -0.04 1.22 1.10 3i1iB1 SER 186 H -0.01 0.62 -0.16 -0.55 8.46 8.36 3i1iB1 SER 186 HA -0.01 0.01 0.36 -0.75 4.49 4.09 3i1iB1 SER 186 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 3i1iB1 SER 186 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 3i1iB1 VAL 187 H -0.01 0.49 -0.18 -0.55 8.24 7.99 3i1iB1 VAL 187 HA -0.01 0.04 0.61 -0.75 4.13 4.02 3i1iB1 VAL 187 HB -0.01 0.04 0.14 -0.04 2.12 2.25 3i1iB1 VAL 187 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3i1iB1 VAL 187 HG23 -0.01 0.02 0.01 -0.04 0.95 0.92 3i1iB1 ASN 188 H -0.01 0.55 0.05 -0.55 8.53 8.56 3i1iB1 ASN 188 HA -0.01 0.01 0.10 -0.75 4.76 4.10 3i1iB1 ASN 188 HB2 -0.01 0.02 0.21 -0.04 2.88 3.06 3i1iB1 ASN 188 HB3 -0.01 0.04 0.07 -0.04 2.79 2.84 3i1iB1 ASN 188 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 3i1iB1 ASN 188 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.68 3i1iB1 VAL 189 H -0.02 0.37 -0.05 -0.55 8.24 8.00 3i1iB1 VAL 189 HA 0.00 0.20 0.87 -0.75 4.13 4.45 3i1iB1 VAL 189 HB -0.05 0.06 0.15 -0.04 2.12 2.24 3i1iB1 VAL 189 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 3i1iB1 VAL 189 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.79 3i1iB1 ALA 190 H -0.01 0.38 0.02 -0.55 8.40 8.25 3i1iB1 ALA 190 HA 0.04 0.06 0.44 -0.75 4.34 4.13 3i1iB1 ALA 190 HB3 0.01 0.07 0.18 -0.04 1.41 1.63 3i1iB1 GLN 191 H -0.01 0.68 0.26 -0.55 8.47 8.85 3i1iB1 GLN 191 HA -0.02 0.00 0.33 -0.75 4.36 3.93 3i1iB1 GLN 191 HB2 -0.02 0.04 0.19 -0.04 2.15 2.32 3i1iB1 GLN 191 HB3 -0.02 0.14 0.22 -0.04 2.02 2.32 3i1iB1 GLN 191 HG2 -0.03 -0.03 -0.27 -0.04 2.40 2.04 3i1iB1 GLN 191 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 3i1iB1 GLN 191 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.84 3i1iB1 GLN 191 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 3i1iB1 ASN 192 H -0.01 0.57 -0.22 -0.55 8.53 8.32 3i1iB1 ASN 192 HA -0.03 -0.05 0.44 -0.75 4.76 4.37 3i1iB1 ASN 192 HB2 -0.01 0.30 -0.04 -0.04 2.88 3.09 3i1iB1 ASN 192 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 3i1iB1 ASN 192 HD21 -0.01 -0.13 -0.03 -0.04 7.03 6.81 3i1iB1 ASN 192 HD22 -0.01 0.20 0.08 -0.04 7.74 7.97 3i1iB1 ALA 193 H 0.03 0.39 -0.50 -0.55 8.40 7.77 3i1iB1 ALA 193 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 3i1iB1 ALA 193 HB3 0.22 0.06 0.16 -0.04 1.41 1.80 3i1iB1 ILE 194 H 0.03 0.55 -0.04 -0.55 8.25 8.24 3i1iB1 ILE 194 HA -0.03 0.03 0.42 -0.75 4.18 3.85 3i1iB1 ILE 194 HB -0.04 0.11 0.15 -0.04 1.89 2.06 3i1iB1 ILE 194 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 3i1iB1 ILE 194 HG13 0.06 0.23 0.03 -0.04 1.21 1.49 3i1iB1 ILE 194 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.66 3i1iB1 ILE 194 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 3i1iB1 GLU 195 H -0.06 0.51 -0.28 -0.55 8.60 8.22 3i1iB1 GLU 195 HA -0.15 -0.00 0.22 -0.75 4.29 3.60 3i1iB1 GLU 195 HB2 -0.06 0.08 0.09 -0.04 2.09 2.17 3i1iB1 GLU 195 HB3 -0.07 -0.08 0.02 -0.04 1.99 1.82 3i1iB1 GLU 195 HG2 -0.09 -0.06 -0.09 -0.04 2.34 2.06 3i1iB1 GLU 195 HG3 -0.06 0.38 0.08 -0.04 2.34 2.69 3i1iB1 ALA 196 H -0.08 0.57 -0.16 -0.55 8.40 8.19 3i1iB1 ALA 196 HA -0.08 -0.04 0.47 -0.75 4.34 3.93 3i1iB1 ALA 196 HB3 -0.08 0.02 0.14 -0.04 1.41 1.44 3i1iB1 ILE 197 H -0.16 0.62 -0.13 -0.55 8.25 8.02 3i1iB1 ILE 197 HA -0.19 -0.13 0.31 -0.75 4.18 3.42 3i1iB1 ILE 197 HB -0.27 0.15 0.14 -0.04 1.89 1.87 3i1iB1 ILE 197 HG12 -0.20 -0.15 -0.17 -0.04 1.49 0.93 3i1iB1 ILE 197 HG13 -0.17 0.21 0.05 -0.04 1.21 1.25 3i1iB1 ILE 197 HG23 -0.30 -0.02 -0.11 -0.04 0.93 0.46 3i1iB1 ILE 197 HD13 -0.05 0.00 -0.00 -0.04 0.88 0.78 3i1iB1 ARG 198 H -0.43 0.58 -0.13 -0.55 8.46 7.92 3i1iB1 ARG 198 HA -1.20 -0.03 0.29 -0.75 4.34 2.65 3i1iB1 ARG 198 HB2 -0.34 0.06 0.06 -0.04 1.90 1.64 3i1iB1 ARG 198 HB3 -0.36 -0.08 -0.04 -0.04 1.80 1.28 3i1iB1 ARG 198 HG2 -1.70 -0.06 -0.03 -0.04 1.67 -0.17 3i1iB1 ARG 198 HG3 -0.69 0.16 0.00 -0.04 1.67 1.10 3i1iB1 ARG 198 HD2 -0.21 -0.02 -0.11 -0.04 3.22 2.84 3i1iB1 ARG 198 HD3 -0.18 -0.05 -0.06 -0.04 3.22 2.89 3i1iB1 LEU 199 H -0.16 0.54 -0.23 -0.55 8.37 7.98 3i1iB1 LEU 199 HA -0.02 -0.03 0.47 -0.75 4.35 4.02 3i1iB1 LEU 199 HB2 -0.06 0.15 0.13 -0.04 1.64 1.82 3i1iB1 LEU 199 HB3 -0.06 0.07 0.09 -0.04 1.64 1.70 3i1iB1 LEU 199 HG -0.01 -0.06 -0.05 -0.04 1.64 1.47 3i1iB1 LEU 199 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 3i1iB1 LEU 199 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3i1iB1 ASP 200 H -0.06 0.43 -0.19 -0.55 8.40 8.04 3i1iB1 ASP 200 HA 0.02 0.03 0.55 -0.75 4.63 4.47 3i1iB1 ASP 200 HB2 -0.03 0.04 0.17 -0.04 2.71 2.84 3i1iB1 ASP 200 HB3 0.03 0.13 0.21 -0.04 2.70 3.03 3i1iB1 PRO 201 HA 0.12 0.11 0.44 -0.51 4.44 4.60 3i1iB1 PRO 201 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 3i1iB1 PRO 201 HB3 0.05 0.02 0.14 -0.04 2.02 2.20 3i1iB1 PRO 201 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 3i1iB1 PRO 201 HG3 0.03 0.05 0.14 -0.04 2.03 2.21 3i1iB1 PRO 201 HD2 0.03 0.00 0.27 -0.04 3.68 3.94 3i1iB1 PRO 201 HD3 0.03 0.36 0.37 -0.04 3.65 4.36 3i1iB1 SER 202 H 0.07 0.08 -0.26 -0.55 8.46 7.80 3i1iB1 SER 202 HA 0.07 0.08 0.48 -0.75 4.49 4.38 3i1iB1 SER 202 HB2 0.04 -0.09 -0.06 -0.04 3.95 3.80 3i1iB1 SER 202 HB3 0.04 0.17 -0.08 -0.04 3.93 4.02 3i1iB1 TRP 203 H 0.29 0.62 -0.38 -0.55 7.97 7.95 3i1iB1 TRP 203 HA 0.04 0.03 0.55 -0.75 4.62 4.49 3i1iB1 TRP 203 HB2 0.00 0.23 0.16 -0.04 3.23 3.58 3i1iB1 TRP 203 HB3 0.05 0.07 0.07 -0.04 3.23 3.37 3i1iB1 TRP 203 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 3i1iB1 TRP 203 HE1 0.26 0.00 -0.04 -0.04 10.20 10.38 3i1iB1 TRP 203 HE3 0.05 0.12 -0.02 -0.04 7.59 7.70 3i1iB1 TRP 203 HZ2 0.11 0.06 -0.10 -0.04 7.44 7.47 3i1iB1 TRP 203 HZ3 0.04 0.01 -0.05 -0.04 7.13 7.09 3i1iB1 TRP 203 HH2 0.05 0.04 -0.13 -0.04 7.19 7.12 3i1iB1 LYS 204 H 0.17 0.37 -0.25 -0.55 8.42 8.16 3i1iB1 LYS 204 HA -0.01 0.03 0.31 -0.75 4.32 3.91 3i1iB1 LYS 204 HB2 -0.04 0.10 -0.38 -0.04 1.87 1.51 3i1iB1 LYS 204 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.76 3i1iB1 LYS 204 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3i1iB1 LYS 204 HG3 0.06 0.06 -0.15 -0.04 1.46 1.39 3i1iB1 LYS 204 HD2 0.04 0.08 -0.06 -0.04 1.69 1.71 3i1iB1 LYS 204 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 3i1iB1 LYS 204 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 3i1iB1 LYS 204 HE3 0.05 0.05 0.03 -0.04 2.99 3.08 3i1iB1 GLY 205 H -0.18 0.15 -0.15 -0.55 8.43 7.70 3i1iB1 GLY 205 HA2 -0.53 0.03 0.26 -0.51 4.01 3.26 3i1iB1 GLY 205 HA3 -0.33 0.06 0.32 -0.51 4.01 3.55 3i1iB1 GLY 206 H -1.98 0.32 -0.60 -0.55 8.43 5.63 3i1iB1 GLY 206 HA2 -0.90 -0.05 0.31 -0.51 4.01 2.87 3i1iB1 GLY 206 HA3 -0.58 0.13 0.78 -0.51 4.01 3.82 3i1iB1 LYS 207 H -0.42 0.64 -0.19 -0.55 8.42 7.89 3i1iB1 LYS 207 HA -0.32 0.11 0.89 -0.75 4.32 4.25 3i1iB1 LYS 207 HB2 -0.17 0.11 0.24 -0.04 1.87 2.01 3i1iB1 LYS 207 HB3 -0.15 -0.09 0.18 -0.04 1.79 1.69 3i1iB1 LYS 207 HG2 -0.21 0.03 -0.25 -0.04 1.46 0.98 3i1iB1 LYS 207 HG3 -0.14 -0.03 0.01 -0.04 1.46 1.25 3i1iB1 LYS 207 HD2 -0.12 -0.06 0.01 -0.04 1.69 1.48 3i1iB1 LYS 207 HD3 -0.11 0.08 -0.07 -0.04 1.68 1.53 3i1iB1 LYS 207 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 3i1iB1 LYS 207 HE3 -0.07 -0.07 0.00 -0.04 2.99 2.81 3i1iB1 TYR 208 H -0.82 0.21 -0.25 -0.55 8.29 6.88 3i1iB1 TYR 208 HA -0.06 0.13 0.47 -0.75 4.56 4.35 3i1iB1 TYR 208 HB2 0.01 0.22 0.04 -0.04 3.06 3.30 3i1iB1 TYR 208 HB3 -0.04 0.18 -0.03 -0.04 2.98 3.05 3i1iB1 TYR 208 HD2 -0.08 0.07 -0.41 -0.04 7.15 6.69 3i1iB1 TYR 208 HE2 0.17 -0.00 -0.02 -0.04 6.85 6.96 3i1iB1 GLY 209 H -0.30 0.08 -0.21 -0.55 8.43 7.46 3i1iB1 GLY 209 HA2 -0.08 0.03 0.29 -0.51 4.01 3.74 3i1iB1 GLY 209 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 3i1iB1 GLU 210 H 0.06 0.08 0.24 -0.55 8.60 8.43 3i1iB1 GLU 210 HA 0.13 0.20 0.82 -0.75 4.29 4.68 3i1iB1 GLU 210 HB2 0.05 -0.03 0.10 -0.04 2.09 2.16 3i1iB1 GLU 210 HB3 0.05 0.01 0.10 -0.04 1.99 2.11 3i1iB1 GLU 210 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 3i1iB1 GLU 210 HG3 0.03 -0.06 -0.06 -0.04 2.34 2.21 3i1iB1 GLU 211 H 0.12 0.23 0.10 -0.55 8.60 8.50 3i1iB1 GLU 211 HA 0.06 0.03 0.54 -0.75 4.29 4.16 3i1iB1 GLU 211 HB2 0.09 0.15 0.26 -0.04 2.09 2.56 3i1iB1 GLU 211 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 3i1iB1 GLU 211 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 3i1iB1 GLU 211 HG3 0.05 -0.07 0.11 -0.04 2.34 2.39 3i1iB1 GLN 212 H 0.02 0.21 0.19 -0.55 8.47 8.34 3i1iB1 GLN 212 HA -0.36 0.07 0.20 -0.75 4.36 3.51 3i1iB1 GLN 212 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 3i1iB1 GLN 212 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.84 3i1iB1 GLN 212 HG2 0.05 0.14 0.04 -0.04 2.40 2.59 3i1iB1 GLN 212 HG3 -0.00 0.15 0.11 -0.04 2.39 2.61 3i1iB1 GLN 212 HE21 0.28 -0.20 0.11 -0.04 6.97 7.12 3i1iB1 GLN 212 HE22 0.16 0.10 0.04 -0.04 7.69 7.95 3i1iB1 PRO 213 HA -0.03 0.12 0.44 -0.51 4.44 4.46 3i1iB1 PRO 213 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.29 3i1iB1 PRO 213 HB3 0.07 0.04 -0.21 -0.04 2.02 1.88 3i1iB1 PRO 213 HG2 -0.12 -0.04 0.11 -0.04 2.03 1.93 3i1iB1 PRO 213 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 3i1iB1 PRO 213 HD2 -0.49 -0.01 0.19 -0.04 3.68 3.33 3i1iB1 PRO 213 HD3 -1.02 0.23 0.10 -0.04 3.65 2.93 3i1iB1 LYS 215 HA -0.01 -0.01 0.32 -0.75 4.32 3.87 3i1iB1 LYS 215 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.77 3i1iB1 LYS 215 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 3i1iB1 LYS 215 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 3i1iB1 LYS 215 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 3i1iB1 LYS 215 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 3i1iB1 LYS 215 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3i1iB1 LYS 215 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3i1iB1 LYS 215 HE3 -0.01 0.00 0.02 -0.04 2.99 2.97 3i1iB1 GLY 216 H -0.06 0.17 -0.42 -0.55 8.43 7.57 3i1iB1 GLY 216 HA2 -0.09 0.01 0.34 -0.51 4.01 3.76 3i1iB1 GLY 216 HA3 -0.11 0.16 0.17 -0.51 4.01 3.72 3i1iB1 LEU 217 H -0.14 0.55 0.18 -0.55 8.37 8.42 3i1iB1 LEU 217 HA -0.39 0.07 0.44 -0.75 4.35 3.72 3i1iB1 LEU 217 HB2 -0.20 0.05 0.07 -0.04 1.64 1.51 3i1iB1 LEU 217 HB3 -0.20 0.01 -0.10 -0.04 1.64 1.30 3i1iB1 LEU 217 HG -0.38 0.02 -0.15 -0.04 1.64 1.08 3i1iB1 LEU 217 HD13 -0.60 -0.01 0.00 -0.04 0.93 0.28 3i1iB1 LEU 217 HD23 -0.11 -0.02 -0.15 -0.04 0.89 0.57 3i1iB1 GLN 218 H -0.13 0.14 -0.36 -0.55 8.47 7.58 3i1iB1 GLN 218 HA -0.17 0.13 0.34 -0.75 4.36 3.91 3i1iB1 GLN 218 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.08 3i1iB1 GLN 218 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 3i1iB1 GLN 218 HG2 -0.03 -0.01 -0.30 -0.04 2.40 2.02 3i1iB1 GLN 218 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.15 3i1iB1 GLN 218 HE21 0.04 0.07 0.07 -0.04 6.97 7.11 3i1iB1 GLN 218 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 3i1iB1 LEU 219 H -0.10 0.55 -0.11 -0.55 8.37 8.17 3i1iB1 LEU 219 HA -0.06 -0.03 0.49 -0.75 4.35 4.00 3i1iB1 LEU 219 HB2 -0.06 0.07 0.13 -0.04 1.64 1.73 3i1iB1 LEU 219 HB3 -0.09 0.12 0.16 -0.04 1.64 1.79 3i1iB1 LEU 219 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 3i1iB1 LEU 219 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3i1iB1 LEU 219 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3i1iB1 ALA 220 H -0.20 0.54 -0.13 -0.55 8.40 8.06 3i1iB1 ALA 220 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 3i1iB1 ALA 220 HB3 -0.36 0.02 0.15 -0.04 1.41 1.18 3i1iB1 ASN 221 H -0.37 0.48 -0.19 -0.55 8.53 7.91 3i1iB1 ASN 221 HA -0.01 -0.02 0.39 -0.75 4.76 4.37 3i1iB1 ASN 221 HB2 -0.48 0.02 0.10 -0.04 2.88 2.48 3i1iB1 ASN 221 HB3 -0.16 0.04 0.12 -0.04 2.79 2.75 3i1iB1 ASN 221 HD21 0.03 -0.13 -0.05 -0.04 7.03 6.84 3i1iB1 ASN 221 HD22 -0.06 0.06 0.03 -0.04 7.74 7.73 3i1iB1 ARG 222 H -0.06 0.55 -0.25 -0.55 8.46 8.15 3i1iB1 ARG 222 HA 0.10 -0.02 0.15 -0.75 4.34 3.82 3i1iB1 ARG 222 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 3i1iB1 ARG 222 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 3i1iB1 ARG 222 HG2 0.05 -0.02 0.05 -0.04 1.67 1.71 3i1iB1 ARG 222 HG3 0.08 -0.03 0.01 -0.04 1.67 1.69 3i1iB1 ARG 222 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 3i1iB1 ARG 222 HD3 -0.02 -0.00 -0.11 -0.04 3.22 3.04 3i1iB1 PHE 225 HA 0.20 -0.16 0.17 -0.75 4.62 4.08 3i1iB1 PHE 225 HB2 0.16 0.03 -0.17 -0.04 3.15 3.13 3i1iB1 PHE 225 HB3 0.12 0.13 -0.76 -0.04 3.06 2.51 3i1iB1 PHE 225 HD2 0.23 0.04 -0.04 -0.04 7.28 7.48 3i1iB1 PHE 225 HE2 0.25 -0.04 -0.04 -0.04 7.38 7.51 3i1iB1 PHE 225 HZ 0.34 -0.04 -0.05 -0.04 7.32 7.52 3i1iB1 ASN 227 HA 0.06 -0.07 0.30 -0.75 4.76 4.29 3i1iB1 ASN 227 HB2 -0.04 0.09 -0.04 -0.04 2.88 2.85 3i1iB1 ASN 227 HB3 -0.04 -0.13 0.02 -0.04 2.79 2.59 3i1iB1 ASN 227 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 3i1iB1 ASN 227 HD22 -0.02 0.11 -0.03 -0.04 7.74 7.76 3i1iB1 ALA 228 H 0.08 0.61 -0.86 -0.55 8.40 7.68 3i1iB1 ALA 228 HA -0.18 -0.03 0.45 -0.75 4.34 3.83 3i1iB1 ALA 228 HB3 -0.26 0.04 0.07 -0.04 1.41 1.22 3i1iB1 PHE 229 H 0.25 0.19 -0.10 -0.55 8.34 8.13 3i1iB1 PHE 229 HA -0.18 0.41 0.63 -0.75 4.62 4.73 3i1iB1 PHE 229 HB2 -0.76 0.01 -0.03 -0.04 3.15 2.33 3i1iB1 PHE 229 HB3 -0.60 -0.06 0.15 -0.04 3.06 2.52 3i1iB1 PHE 229 HD2 -0.66 -0.01 0.03 -0.04 7.28 6.60 3i1iB1 PHE 229 HE2 -0.31 0.00 -0.02 -0.04 7.38 7.01 3i1iB1 PHE 229 HZ 0.18 -0.01 -0.04 -0.04 7.32 7.41 3i1iB1 ASP 230 H 0.10 0.37 0.03 -0.55 8.40 8.35 3i1iB1 ASP 230 HA 0.13 0.16 0.71 -0.75 4.63 4.88 3i1iB1 ASP 230 HB2 0.10 0.06 0.25 -0.04 2.71 3.08 3i1iB1 ASP 230 HB3 0.15 -0.04 0.26 -0.04 2.70 3.03 3i1iB1 GLU 231 H 0.18 0.21 0.21 -0.55 8.60 8.65 3i1iB1 GLU 231 HA 0.35 0.13 0.51 -0.75 4.29 4.53 3i1iB1 GLU 231 HB2 0.13 0.11 0.19 -0.04 2.09 2.47 3i1iB1 GLU 231 HB3 0.14 -0.10 0.20 -0.04 1.99 2.19 3i1iB1 GLU 231 HG2 0.12 0.04 0.01 -0.04 2.34 2.46 3i1iB1 GLU 231 HG3 0.08 0.04 0.03 -0.04 2.34 2.45 3i1iB1 HIS 232 H 0.24 0.08 -0.18 -0.55 8.41 8.01 3i1iB1 HIS 232 HA 0.07 0.07 0.33 -0.75 4.63 4.35 3i1iB1 HIS 232 HB2 0.05 -0.00 0.08 -0.04 3.26 3.36 3i1iB1 HIS 232 HB3 0.06 0.01 0.00 -0.04 3.20 3.23 3i1iB1 HIS 232 HD2 0.02 0.01 0.01 -0.04 6.97 6.96 3i1iB1 HIS 232 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 3i1iB1 PHE 233 H 0.18 0.29 -0.33 -0.55 8.34 7.93 3i1iB1 PHE 233 HA -0.20 0.01 0.46 -0.75 4.62 4.14 3i1iB1 PHE 233 HB2 -0.11 0.04 0.12 -0.04 3.15 3.15 3i1iB1 PHE 233 HB3 -0.42 0.23 0.11 -0.04 3.06 2.94 3i1iB1 PHE 233 HD2 -0.71 -0.02 -0.14 -0.04 7.28 6.36 3i1iB1 PHE 233 HE2 -0.39 0.02 -0.07 -0.04 7.38 6.90 3i1iB1 PHE 233 HZ -0.37 0.03 -0.05 -0.04 7.32 6.89 3i1iB1 TYR 234 H 0.05 0.38 -0.17 -0.55 8.29 8.00 3i1iB1 TYR 234 HA 0.09 0.04 0.36 -0.75 4.56 4.30 3i1iB1 TYR 234 HB2 0.07 0.06 0.09 -0.04 3.06 3.24 3i1iB1 TYR 234 HB3 0.15 -0.00 0.02 -0.04 2.98 3.10 3i1iB1 TYR 234 HD2 0.21 0.00 0.04 -0.04 7.15 7.37 3i1iB1 TYR 234 HE2 -0.11 0.08 -0.16 -0.04 6.85 6.61 3i1iB1 GLU 235 H 0.06 0.28 -0.18 -0.55 8.60 8.21 3i1iB1 GLU 235 HA -0.04 0.03 0.25 -0.75 4.29 3.78 3i1iB1 GLU 235 HB2 0.06 0.02 0.08 -0.04 2.09 2.22 3i1iB1 GLU 235 HB3 -0.19 0.07 0.04 -0.04 1.99 1.87 3i1iB1 GLU 235 HG2 0.11 -0.03 -0.01 -0.04 2.34 2.37 3i1iB1 GLU 235 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3i1iB1 THR 236 H -0.34 0.35 -0.37 -0.55 8.28 7.37 3i1iB1 THR 236 HA -0.19 0.13 0.77 -0.75 4.39 4.35 3i1iB1 THR 236 HB -0.22 -0.03 0.05 -0.04 4.32 4.07 3i1iB1 THR 236 HG23 -0.42 -0.01 -0.05 -0.04 1.22 0.69 3i1iB1 THR 237 H -0.54 0.47 -0.00 -0.55 8.28 7.66 3i1iB1 THR 237 HA -0.53 0.07 0.70 -0.75 4.39 3.89 3i1iB1 THR 237 HB -1.44 0.00 0.04 -0.04 4.32 2.87 3i1iB1 THR 237 HG23 -0.92 -0.02 -0.02 -0.04 1.22 0.22 3i1iB1 TYR 238 H -0.22 0.52 -0.15 -0.55 8.29 7.89 3i1iB1 TYR 238 HA 0.02 0.12 0.72 -0.75 4.56 4.66 3i1iB1 TYR 238 HB2 0.08 0.02 0.18 -0.04 3.06 3.30 3i1iB1 TYR 238 HB3 0.16 -0.11 0.14 -0.04 2.98 3.13 3i1iB1 TYR 238 HD2 0.11 -0.01 0.01 -0.04 7.15 7.22 3i1iB1 TYR 238 HE2 0.16 0.00 -0.09 -0.04 6.85 6.88 3i1iB1 PRO 239 HA -0.03 0.23 0.33 -0.51 4.44 4.47 3i1iB1 PRO 239 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 3i1iB1 PRO 239 HB3 -0.05 0.11 0.10 -0.04 2.02 2.14 3i1iB1 PRO 239 HG2 0.02 -0.09 -0.06 -0.04 2.03 1.86 3i1iB1 PRO 239 HG3 -0.04 0.05 -0.02 -0.04 2.03 1.99 3i1iB1 PRO 239 HD2 0.01 0.05 -0.04 -0.04 3.68 3.66 3i1iB1 PRO 239 HD3 -0.12 0.29 -0.58 -0.04 3.65 3.20 3i1iB1 ARG 240 H -0.00 0.15 0.19 -0.55 8.46 8.24 3i1iB1 ARG 240 HA 0.27 -0.01 0.60 -0.75 4.34 4.45 3i1iB1 ARG 240 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 3i1iB1 ARG 240 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 3i1iB1 ARG 240 HG2 0.15 -0.01 -0.35 -0.04 1.67 1.42 3i1iB1 ARG 240 HG3 0.29 -0.04 0.03 -0.04 1.67 1.91 3i1iB1 ARG 240 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.21 3i1iB1 ARG 240 HD3 0.13 0.03 -0.06 -0.04 3.22 3.28 3i1iB1 ASN 241 H 0.20 0.08 0.22 -0.55 8.53 8.49 3i1iB1 ASN 241 HA 0.07 0.13 0.80 -0.75 4.76 5.00 3i1iB1 ASN 241 HB2 0.08 0.13 0.14 -0.04 2.88 3.19 3i1iB1 ASN 241 HB3 0.09 -0.08 0.28 -0.04 2.79 3.04 3i1iB1 ASN 241 HD21 0.03 -0.00 0.06 -0.04 7.03 7.08 3i1iB1 ASN 241 HD22 0.04 0.08 0.08 -0.04 7.74 7.89 3i1iB1 SER 242 H 0.05 0.23 0.10 -0.55 8.46 8.30 3i1iB1 SER 242 HA 0.09 0.17 0.40 -0.75 4.49 4.40 3i1iB1 SER 242 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 3i1iB1 SER 242 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 3i1iB1 ILE 243 H 0.04 -0.10 -0.37 -0.55 8.25 7.27 3i1iB1 ILE 243 HA -0.01 0.22 0.63 -0.75 4.18 4.27 3i1iB1 ILE 243 HB 0.02 -0.09 0.05 -0.04 1.89 1.83 3i1iB1 ILE 243 HG12 0.01 -0.09 -0.05 -0.04 1.49 1.32 3i1iB1 ILE 243 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 3i1iB1 ILE 243 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 3i1iB1 ILE 243 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.77 3i1iB1 GLU 244 H 0.04 -0.03 0.02 -0.55 8.60 8.08 3i1iB1 GLU 244 HA 0.03 -0.06 0.49 -0.75 4.29 4.00 3i1iB1 GLU 244 HB2 0.08 0.08 0.10 -0.04 2.09 2.30 3i1iB1 GLU 244 HB3 0.10 0.03 -0.16 -0.04 1.99 1.91 3i1iB1 GLU 244 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 3i1iB1 GLU 244 HG3 0.03 0.00 0.10 -0.04 2.34 2.44 3i1iB1 VAL 245 H 0.04 -0.01 0.23 -0.55 8.24 7.95 3i1iB1 VAL 245 HA 0.05 0.24 0.62 -0.75 4.13 4.30 3i1iB1 VAL 245 HB 0.01 -0.06 0.14 -0.04 2.12 2.18 3i1iB1 VAL 245 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 3i1iB1 VAL 245 HG23 -0.05 0.08 -0.01 -0.04 0.95 0.93 3i1iB1 GLU 246 H 0.05 -0.01 0.09 -0.55 8.60 8.18 3i1iB1 GLU 246 HA 0.04 0.00 0.18 -0.75 4.29 3.75 3i1iB1 GLU 246 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 3i1iB1 GLU 246 HB3 0.00 0.08 -0.08 -0.04 1.99 1.94 3i1iB1 GLU 246 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3i1iB1 GLU 246 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 3i1iB1 PRO 247 HA -0.07 0.26 0.33 -0.51 4.44 4.45 3i1iB1 PRO 247 HB2 -0.21 0.06 -0.13 -0.04 2.28 1.95 3i1iB1 PRO 247 HB3 -0.16 0.08 -0.08 -0.04 2.02 1.83 3i1iB1 PRO 247 HG2 -0.00 -0.02 -0.08 -0.04 2.03 1.88 3i1iB1 PRO 247 HG3 -0.06 0.22 -0.31 -0.04 2.03 1.84 3i1iB1 PRO 247 HD2 0.16 0.18 -0.55 -0.04 3.68 3.43 3i1iB1 PRO 247 HD3 0.04 -0.05 -0.05 -0.04 3.65 3.54 3i1iB1 TYR 248 H 0.26 0.30 -0.52 -0.55 8.29 7.77 3i1iB1 TYR 248 HA -0.00 0.09 0.47 -0.75 4.56 4.36 3i1iB1 TYR 248 HB2 -0.00 0.16 0.11 -0.04 3.06 3.29 3i1iB1 TYR 248 HB3 0.00 -0.05 0.13 -0.04 2.98 3.02 3i1iB1 TYR 248 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.07 3i1iB1 TYR 248 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 3i1iB1 GLU 249 H 0.04 0.40 -0.35 -0.55 8.60 8.14 3i1iB1 GLU 249 HA 0.04 0.20 0.92 -0.75 4.29 4.70 3i1iB1 GLU 249 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 3i1iB1 GLU 249 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 3i1iB1 GLU 249 HG2 0.04 0.00 -0.07 -0.04 2.34 2.27 3i1iB1 GLU 249 HG3 0.08 0.03 -0.37 -0.04 2.34 2.04 3i1iB1 LYS 250 H -0.01 0.35 0.12 -0.55 8.42 8.33 3i1iB1 LYS 250 HA -0.01 0.17 0.54 -0.75 4.32 4.26 3i1iB1 LYS 250 HB2 -0.02 -0.10 -0.02 -0.04 1.87 1.69 3i1iB1 LYS 250 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 3i1iB1 LYS 250 HG2 -0.00 0.23 -0.07 -0.04 1.46 1.57 3i1iB1 LYS 250 HG3 -0.00 -0.05 -0.28 -0.04 1.46 1.09 3i1iB1 LYS 250 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 3i1iB1 LYS 250 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3i1iB1 LYS 250 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 3i1iB1 LYS 250 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 3i1iB1 VAL 251 H -0.02 0.14 0.12 -0.55 8.24 7.93 3i1iB1 VAL 251 HA -0.04 0.16 0.34 -0.75 4.13 3.84 3i1iB1 VAL 251 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 3i1iB1 VAL 251 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 3i1iB1 VAL 251 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3i1iB1 SER 252 H -0.03 -0.00 -0.12 -0.55 8.46 7.77 3i1iB1 SER 252 HA -0.04 0.14 0.39 -0.75 4.49 4.23 3i1iB1 SER 252 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 3i1iB1 SER 252 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 3i1iB1 SER 253 H -0.04 0.23 -0.59 -0.55 8.46 7.51 3i1iB1 SER 253 HA -0.05 -0.00 0.57 -0.75 4.49 4.25 3i1iB1 SER 253 HB2 -0.04 0.20 0.12 -0.04 3.95 4.20 3i1iB1 SER 253 HB3 -0.03 -0.11 -0.29 -0.04 3.93 3.45 3i1iB1 LEU 254 H -0.07 0.09 0.15 -0.55 8.37 8.00 3i1iB1 LEU 254 HA -0.13 0.14 0.48 -0.75 4.35 4.09 3i1iB1 LEU 254 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.51 3i1iB1 LEU 254 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.41 3i1iB1 LEU 254 HG -0.07 0.13 0.03 -0.04 1.64 1.69 3i1iB1 LEU 254 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 3i1iB1 LEU 254 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 3i1iB1 THR 255 H -0.29 0.14 0.17 -0.55 8.28 7.75 3i1iB1 THR 255 HA -0.17 0.14 0.63 -0.75 4.39 4.23 3i1iB1 THR 255 HB -0.48 -0.08 0.20 -0.04 4.32 3.92 3i1iB1 THR 255 HG23 -0.22 0.06 0.07 -0.04 1.22 1.09 3i1iB1 SER 256 H -0.11 0.14 0.20 -0.55 8.46 8.14 3i1iB1 SER 256 HA -0.05 0.13 0.41 -0.75 4.49 4.23 3i1iB1 SER 256 HB2 0.04 0.08 0.06 -0.04 3.95 4.10 3i1iB1 SER 256 HB3 0.02 -0.01 0.16 -0.04 3.93 4.05 3i1iB1 PHE 257 H -0.06 0.07 -0.06 -0.55 8.34 7.74 3i1iB1 PHE 257 HA 0.09 0.11 0.41 -0.75 4.62 4.48 3i1iB1 PHE 257 HB2 0.11 0.08 0.04 -0.04 3.15 3.33 3i1iB1 PHE 257 HB3 0.10 0.22 -0.09 -0.04 3.06 3.25 3i1iB1 PHE 257 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 3i1iB1 PHE 257 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 3i1iB1 PHE 257 HZ -0.00 0.04 0.01 -0.04 7.32 7.33 3i1iB1 GLU 258 H -0.76 0.01 -0.29 -0.55 8.60 7.02 3i1iB1 GLU 258 HA -0.01 0.09 0.34 -0.75 4.29 3.96 3i1iB1 GLU 258 HB2 -0.27 0.05 0.05 -0.04 2.09 1.87 3i1iB1 GLU 258 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.86 3i1iB1 GLU 258 HG2 -0.05 0.08 0.03 -0.04 2.34 2.36 3i1iB1 GLU 258 HG3 -0.58 -0.09 0.05 -0.04 2.34 1.67 3i1iB1 LYS 259 H -0.12 0.39 -0.33 -0.55 8.42 7.81 3i1iB1 LYS 259 HA -0.06 0.05 0.52 -0.75 4.32 4.08 3i1iB1 LYS 259 HB2 -0.04 0.11 0.13 -0.04 1.87 2.04 3i1iB1 LYS 259 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.65 3i1iB1 LYS 259 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 3i1iB1 LYS 259 HG3 -0.09 0.03 -0.05 -0.04 1.46 1.31 3i1iB1 LYS 259 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.46 3i1iB1 LYS 259 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 3i1iB1 LYS 259 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3i1iB1 LYS 259 HE3 -0.06 0.12 -0.06 -0.04 2.99 2.95 3i1iB1 GLU 260 H 0.02 0.48 -0.05 -0.55 8.60 8.51 3i1iB1 GLU 260 HA 0.04 0.01 0.45 -0.75 4.29 4.03 3i1iB1 GLU 260 HB2 0.17 0.07 0.22 -0.04 2.09 2.52 3i1iB1 GLU 260 HB3 0.23 0.00 0.06 -0.04 1.99 2.24 3i1iB1 GLU 260 HG2 0.12 -0.02 0.05 -0.04 2.34 2.46 3i1iB1 GLU 260 HG3 0.08 -0.04 0.06 -0.04 2.34 2.40 3i1iB1 ILE 261 H -0.06 0.60 -0.09 -0.55 8.25 8.15 3i1iB1 ILE 261 HA -0.28 0.01 0.27 -0.75 4.18 3.42 3i1iB1 ILE 261 HB -0.05 0.03 0.08 -0.04 1.89 1.92 3i1iB1 ILE 261 HG12 -0.63 -0.01 -0.02 -0.04 1.49 0.79 3i1iB1 ILE 261 HG13 -0.41 0.00 0.06 -0.04 1.21 0.82 3i1iB1 ILE 261 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.75 3i1iB1 ILE 261 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 3i1iB1 ASN 262 H -0.06 0.53 -0.20 -0.55 8.53 8.25 3i1iB1 ASN 262 HA -0.04 0.02 0.40 -0.75 4.76 4.38 3i1iB1 ASN 262 HB2 -0.05 0.07 0.21 -0.04 2.88 3.06 3i1iB1 ASN 262 HB3 -0.05 -0.06 -0.03 -0.04 2.79 2.61 3i1iB1 ASN 262 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.85 3i1iB1 ASN 262 HD22 -0.06 -0.05 -0.02 -0.04 7.74 7.57 3i1iB1 LYS 263 H -0.03 0.52 -0.26 -0.55 8.42 8.10 3i1iB1 LYS 263 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 3i1iB1 LYS 263 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 3i1iB1 LYS 263 HB3 0.01 0.14 0.20 -0.04 1.79 2.09 3i1iB1 LYS 263 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 3i1iB1 LYS 263 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 3i1iB1 LYS 263 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3i1iB1 LYS 263 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 3i1iB1 LYS 263 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3i1iB1 LYS 263 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3i1iB1 LEU 264 H -0.06 0.46 -0.06 -0.55 8.37 8.16 3i1iB1 LEU 264 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 3i1iB1 LEU 264 HB2 -0.32 0.10 0.12 -0.04 1.64 1.50 3i1iB1 LEU 264 HB3 -0.17 -0.02 0.00 -0.04 1.64 1.41 3i1iB1 LEU 264 HG -0.00 0.14 0.03 -0.04 1.64 1.77 3i1iB1 LEU 264 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 3i1iB1 LEU 264 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 3i1iB1 THR 265 H -0.14 0.68 -0.09 -0.55 8.28 8.18 3i1iB1 THR 265 HA -0.10 0.04 0.27 -0.75 4.39 3.85 3i1iB1 THR 265 HB -0.08 0.02 -0.05 -0.04 4.32 4.17 3i1iB1 THR 265 HG23 -0.28 0.01 -0.10 -0.04 1.22 0.81 3i1iB1 TYR 266 H 0.09 0.51 -0.24 -0.55 8.29 8.10 3i1iB1 TYR 266 HA -0.05 0.04 0.48 -0.75 4.56 4.28 3i1iB1 TYR 266 HB2 -0.05 0.02 0.09 -0.04 3.06 3.08 3i1iB1 TYR 266 HB3 -0.03 0.07 0.10 -0.04 2.98 3.08 3i1iB1 TYR 266 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 3i1iB1 TYR 266 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3i1iB1 ARG 267 H 0.10 0.46 -0.15 -0.55 8.46 8.32 3i1iB1 ARG 267 HA 0.07 -0.02 0.41 -0.75 4.34 4.05 3i1iB1 ARG 267 HB2 0.08 0.22 0.21 -0.04 1.90 2.37 3i1iB1 ARG 267 HB3 0.06 0.05 0.10 -0.04 1.80 1.97 3i1iB1 ARG 267 HG2 0.07 -0.03 -0.00 -0.04 1.67 1.66 3i1iB1 ARG 267 HG3 0.07 -0.05 0.07 -0.04 1.67 1.72 3i1iB1 ARG 267 HD2 0.08 -0.05 0.02 -0.04 3.22 3.22 3i1iB1 ARG 267 HD3 0.11 0.04 0.04 -0.04 3.22 3.37 3i1iB1 SER 268 H 0.01 0.48 -0.15 -0.55 8.46 8.25 3i1iB1 SER 268 HA 0.07 0.01 0.29 -0.75 4.49 4.10 3i1iB1 SER 268 HB2 0.14 -0.03 0.08 -0.04 3.95 4.11 3i1iB1 SER 268 HB3 0.11 -0.06 0.06 -0.04 3.93 4.00 3i1iB1 ILE 269 H -0.12 0.34 -0.65 -0.55 8.25 7.27 3i1iB1 ILE 269 HA 0.01 0.18 0.98 -0.75 4.18 4.60 3i1iB1 ILE 269 HB -0.17 -0.08 0.06 -0.04 1.89 1.66 3i1iB1 ILE 269 HG12 -0.20 0.26 0.09 -0.04 1.49 1.59 3i1iB1 ILE 269 HG13 -0.39 0.11 -0.10 -0.04 1.21 0.79 3i1iB1 ILE 269 HG23 -0.20 0.03 -0.16 -0.04 0.93 0.56 3i1iB1 ILE 269 HD13 -0.21 -0.04 -0.22 -0.04 0.88 0.36 3i1iB1 GLU 270 H -0.09 0.46 -0.11 -0.55 8.60 8.31 3i1iB1 GLU 270 HA -0.18 0.06 0.36 -0.75 4.29 3.78 3i1iB1 GLU 270 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 3i1iB1 GLU 270 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 3i1iB1 GLU 270 HG2 -0.15 -0.06 0.06 -0.04 2.34 2.15 3i1iB1 GLU 270 HG3 -0.22 0.23 0.15 -0.04 2.34 2.46 3i1iB1 LEU 271 H 0.02 0.13 -0.25 -0.55 8.37 7.72 3i1iB1 LEU 271 HA 0.02 0.19 0.64 -0.75 4.35 4.46 3i1iB1 LEU 271 HB2 0.06 0.05 -0.04 -0.04 1.64 1.67 3i1iB1 LEU 271 HB3 0.05 -0.13 -0.05 -0.04 1.64 1.46 3i1iB1 LEU 271 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 3i1iB1 LEU 271 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3i1iB1 LEU 271 HD23 0.03 0.05 -0.21 -0.04 0.89 0.72 3i1iB1 VAL 272 H 0.02 0.48 -0.54 -0.55 8.24 7.65 3i1iB1 VAL 272 HA 0.13 0.28 0.60 -0.75 4.13 4.38 3i1iB1 VAL 272 HB 0.07 0.07 0.08 -0.04 2.12 2.30 3i1iB1 VAL 272 HG13 0.35 -0.03 -0.13 -0.04 0.97 1.12 3i1iB1 VAL 272 HG23 0.23 -0.03 -0.12 -0.04 0.95 0.99 3i1iB1 ASP 273 H 0.17 0.53 0.38 -0.55 8.40 8.93 3i1iB1 ASP 273 HA 0.13 0.22 1.01 -0.75 4.63 5.24 3i1iB1 ASP 273 HB2 0.12 0.06 0.05 -0.04 2.71 2.91 3i1iB1 ASP 273 HB3 0.14 0.03 0.17 -0.04 2.70 3.00 3i1iB1 ALA 274 H 0.12 0.19 0.16 -0.55 8.40 8.32 3i1iB1 ALA 274 HA 0.15 0.10 0.19 -0.75 4.34 4.03 3i1iB1 ALA 274 HB3 -0.08 0.02 0.10 -0.04 1.41 1.42 3i1iB1 ASN 275 H 0.53 0.07 0.01 -0.55 8.53 8.60 3i1iB1 ASN 275 HA 0.48 0.11 0.45 -0.75 4.76 5.05 3i1iB1 ASN 275 HB2 0.30 -0.09 0.09 -0.04 2.88 3.14 3i1iB1 ASN 275 HB3 0.40 0.09 0.06 -0.04 2.79 3.30 3i1iB1 ASN 275 HD21 -0.06 0.37 0.24 -0.04 7.03 7.54 3i1iB1 ASN 275 HD22 0.04 -0.05 0.09 -0.04 7.74 7.78 3i1iB1 SER 276 H 0.25 -0.03 -0.34 -0.55 8.46 7.80 3i1iB1 SER 276 HA 0.15 0.05 0.43 -0.75 4.49 4.36 3i1iB1 SER 276 HB2 0.15 0.06 0.08 -0.04 3.95 4.20 3i1iB1 SER 276 HB3 0.04 0.28 -0.19 -0.04 3.93 4.02 3i1iB1 TRP 277 H 0.42 0.38 -0.12 -0.55 7.97 8.10 3i1iB1 TRP 277 HA 0.15 0.01 0.36 -0.75 4.62 4.39 3i1iB1 TRP 277 HB2 0.14 0.01 0.09 -0.04 3.23 3.43 3i1iB1 TRP 277 HB3 0.12 0.17 0.15 -0.04 3.23 3.64 3i1iB1 TRP 277 HD1 0.13 -0.01 -0.00 -0.04 7.22 7.31 3i1iB1 TRP 277 HE1 -0.00 0.04 -0.03 -0.04 10.20 10.16 3i1iB1 TRP 277 HE3 0.19 -0.01 -0.01 -0.04 7.59 7.71 3i1iB1 TRP 277 HZ2 -0.16 0.13 -0.10 -0.04 7.44 7.26 3i1iB1 TRP 277 HZ3 0.19 0.01 -0.03 -0.04 7.13 7.26 3i1iB1 TRP 277 HH2 0.07 0.02 -0.01 -0.04 7.19 7.23 3i1iB1 TYR 279 HA 0.08 -0.12 0.37 -0.75 4.56 4.13 3i1iB1 TYR 279 HB2 0.16 0.08 0.16 -0.04 3.06 3.41 3i1iB1 TYR 279 HB3 0.41 -0.06 -0.03 -0.04 2.98 3.26 3i1iB1 TYR 279 HD2 0.24 0.11 0.04 -0.04 7.15 7.50 3i1iB1 TYR 279 HE2 0.19 -0.02 -0.32 -0.04 6.85 6.66 3i1iB1 THR 280 H 0.16 0.75 -0.61 -0.55 8.28 8.03 3i1iB1 THR 280 HA -0.03 -0.03 0.45 -0.75 4.39 4.02 3i1iB1 THR 280 HB -0.55 0.06 0.16 -0.04 4.32 3.95 3i1iB1 THR 280 HG23 -0.65 -0.02 0.00 -0.04 1.22 0.51 3i1iB1 ALA 281 H 0.08 0.73 0.36 -0.55 8.40 9.02 3i1iB1 ALA 281 HA 0.22 -0.01 0.43 -0.75 4.34 4.23 3i1iB1 ALA 281 HB3 0.15 0.01 0.08 -0.04 1.41 1.60 3i1iB1 LYS 282 H -0.03 0.23 -0.27 -0.55 8.42 7.79 3i1iB1 LYS 282 HA -0.08 -0.01 0.51 -0.75 4.32 3.98 3i1iB1 LYS 282 HB2 -0.13 -0.01 0.09 -0.04 1.87 1.78 3i1iB1 LYS 282 HB3 -0.17 0.27 0.20 -0.04 1.79 2.05 3i1iB1 LYS 282 HG2 -0.15 -0.01 0.00 -0.04 1.46 1.26 3i1iB1 LYS 282 HG3 -0.15 -0.02 -0.15 -0.04 1.46 1.09 3i1iB1 LYS 282 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.54 3i1iB1 LYS 282 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.54 3i1iB1 LYS 282 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.84 3i1iB1 LYS 282 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.79 3i1iB1 ALA 283 H -0.38 0.64 -0.01 -0.55 8.40 8.10 3i1iB1 ALA 283 HA -0.48 0.01 0.47 -0.75 4.34 3.59 3i1iB1 ALA 283 HB3 -1.42 0.01 0.04 -0.04 1.41 0.00 3i1iB1 VAL 284 H -0.05 0.49 -0.24 -0.55 8.24 7.90 3i1iB1 VAL 284 HA 0.33 0.01 0.51 -0.75 4.13 4.22 3i1iB1 VAL 284 HB 0.13 0.12 0.23 -0.04 2.12 2.56 3i1iB1 VAL 284 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.88 3i1iB1 VAL 284 HG23 0.35 0.03 0.07 -0.04 0.95 1.35 3i1iB1 LEU 285 H -0.01 0.65 -0.00 -0.55 8.37 8.47 3i1iB1 LEU 285 HA 0.01 -0.05 0.40 -0.75 4.35 3.96 3i1iB1 LEU 285 HB2 -0.01 -0.05 0.20 -0.04 1.64 1.73 3i1iB1 LEU 285 HB3 -0.04 0.16 0.24 -0.04 1.64 1.95 3i1iB1 LEU 285 HG -0.03 -0.08 0.05 -0.04 1.64 1.53 3i1iB1 LEU 285 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3i1iB1 LEU 285 HD23 -0.06 -0.00 -0.26 -0.04 0.89 0.53 3i1iB1 LEU 286 H -0.07 0.40 -0.42 -0.55 8.37 7.73 3i1iB1 LEU 286 HA -0.08 0.06 0.61 -0.75 4.35 4.18 3i1iB1 LEU 286 HB2 -0.15 0.09 0.09 -0.04 1.64 1.62 3i1iB1 LEU 286 HB3 -0.15 -0.12 0.08 -0.04 1.64 1.41 3i1iB1 LEU 286 HG -0.12 0.12 -0.04 -0.04 1.64 1.56 3i1iB1 LEU 286 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.61 3i1iB1 LEU 286 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 3i1iB1 HIS 287 H 0.11 0.50 -0.32 -0.55 8.41 8.15 3i1iB1 HIS 287 HA 0.06 -0.11 0.28 -0.75 4.63 4.10 3i1iB1 HIS 287 HB2 0.24 0.06 0.19 -0.04 3.26 3.70 3i1iB1 HIS 287 HB3 0.08 0.03 0.22 -0.04 3.20 3.48 3i1iB1 HIS 287 HD2 0.03 -0.16 -0.41 -0.04 6.97 6.38 3i1iB1 HIS 287 HE1 0.09 -0.04 -0.16 -0.04 7.75 7.59 3i1iB1 ASP 288 H -0.24 0.12 0.12 -0.55 8.40 7.85 3i1iB1 ASP 288 HA -0.27 0.11 0.79 -0.75 4.63 4.51 3i1iB1 ASP 288 HB2 -0.08 0.19 -0.21 -0.04 2.71 2.57 3i1iB1 ASP 288 HB3 -0.03 0.05 0.15 -0.04 2.70 2.82 3i1iB1 ILE 289 H -0.22 0.63 0.22 -0.55 8.25 8.34 3i1iB1 ILE 289 HA 0.08 0.09 0.39 -0.75 4.18 3.99 3i1iB1 ILE 289 HB 0.03 0.08 0.02 -0.04 1.89 1.98 3i1iB1 ILE 289 HG12 -0.04 0.05 0.06 -0.04 1.49 1.52 3i1iB1 ILE 289 HG13 -0.06 -0.06 -0.22 -0.04 1.21 0.84 3i1iB1 ILE 289 HG23 0.07 0.04 -0.04 -0.04 0.93 0.97 3i1iB1 ILE 289 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 3i1iB1 ALA 290 H 0.01 -0.02 -0.49 -0.55 8.40 7.36 3i1iB1 ALA 290 HA 0.07 0.14 0.35 -0.75 4.34 4.15 3i1iB1 ALA 290 HB3 0.03 -0.05 -0.20 -0.04 1.41 1.14 3i1iB1 HIS 291 H 0.18 0.46 -0.30 -0.55 8.41 8.21 3i1iB1 HIS 291 HA 0.04 -0.07 0.44 -0.75 4.63 4.29 3i1iB1 HIS 291 HB2 0.00 -0.02 0.14 -0.04 3.26 3.34 3i1iB1 HIS 291 HB3 0.03 0.12 0.13 -0.04 3.20 3.43 3i1iB1 HIS 291 HD2 -0.02 -0.00 -0.11 -0.04 6.97 6.79 3i1iB1 HIS 291 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 3i1iB1 GLY 292 H -0.43 0.05 0.21 -0.55 8.43 7.70 3i1iB1 GLY 292 HA2 -0.40 -0.06 0.34 -0.51 4.01 3.38 3i1iB1 GLY 292 HA3 -0.45 0.15 0.60 -0.51 4.01 3.80 3i1iB1 PHE 293 H 0.04 0.45 0.13 -0.55 8.34 8.40 3i1iB1 PHE 293 HA -0.05 0.15 0.67 -0.75 4.62 4.64 3i1iB1 PHE 293 HB2 -0.03 0.12 -0.08 -0.04 3.15 3.12 3i1iB1 PHE 293 HB3 -0.04 -0.28 0.09 -0.04 3.06 2.79 3i1iB1 PHE 293 HD2 -0.03 -0.06 -0.24 -0.04 7.28 6.91 3i1iB1 PHE 293 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 3i1iB1 PHE 293 HZ -0.34 0.07 -0.02 -0.04 7.32 6.99 3i1iB1 SER 294 H 0.16 0.13 0.16 -0.55 8.46 8.36 3i1iB1 SER 294 HA 0.04 0.00 0.42 -0.75 4.49 4.19 3i1iB1 SER 294 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 3i1iB1 SER 294 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 3i1iB1 SER 295 H 0.07 0.25 -0.00 -0.55 8.46 8.23 3i1iB1 SER 295 HA 0.02 0.17 0.38 -0.75 4.49 4.30 3i1iB1 SER 295 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.97 3i1iB1 SER 295 HB3 0.01 0.24 0.04 -0.04 3.93 4.18 3i1iB1 LEU 296 H -0.01 0.20 0.10 -0.55 8.37 8.11 3i1iB1 LEU 296 HA -0.07 0.13 0.45 -0.75 4.35 4.11 3i1iB1 LEU 296 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 3i1iB1 LEU 296 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 3i1iB1 LEU 296 HG -0.03 0.06 -0.20 -0.04 1.64 1.43 3i1iB1 LEU 296 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.81 3i1iB1 LEU 296 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 3i1iB1 GLU 297 H -0.03 0.04 -0.14 -0.55 8.60 7.92 3i1iB1 GLU 297 HA -0.05 0.16 0.32 -0.75 4.29 3.96 3i1iB1 GLU 297 HB2 -0.02 -0.11 0.04 -0.04 2.09 1.96 3i1iB1 GLU 297 HB3 -0.03 0.12 -0.08 -0.04 1.99 1.97 3i1iB1 GLU 297 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 3i1iB1 GLU 297 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.33 3i1iB1 GLU 298 H -0.06 -0.02 -0.27 -0.55 8.60 7.70 3i1iB1 GLU 298 HA -0.07 0.12 0.30 -0.75 4.29 3.88 3i1iB1 GLU 298 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 3i1iB1 GLU 298 HB3 0.01 -0.14 0.12 -0.04 1.99 1.93 3i1iB1 GLU 298 HG2 0.08 0.17 -0.27 -0.04 2.34 2.27 3i1iB1 GLU 298 HG3 0.05 0.06 0.03 -0.04 2.34 2.43 3i1iB1 ALA 299 H -0.33 0.27 -0.24 -0.55 8.40 7.56 3i1iB1 ALA 299 HA -1.59 0.10 0.43 -0.75 4.34 2.53 3i1iB1 ALA 299 HB3 -0.56 0.02 -0.02 -0.04 1.41 0.81 3i1iB1 LEU 300 H -0.20 0.50 -0.14 -0.55 8.37 7.99 3i1iB1 LEU 300 HA -0.12 0.07 0.35 -0.75 4.35 3.90 3i1iB1 LEU 300 HB2 -0.08 0.00 0.05 -0.04 1.64 1.58 3i1iB1 LEU 300 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.50 3i1iB1 LEU 300 HG -0.08 0.02 -0.04 -0.04 1.64 1.49 3i1iB1 LEU 300 HD13 -0.03 -0.06 -0.18 -0.04 0.93 0.63 3i1iB1 LEU 300 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 3i1iB1 SER 301 H -0.14 0.28 -0.37 -0.55 8.46 7.69 3i1iB1 SER 301 HA -0.05 0.04 0.35 -0.75 4.49 4.07 3i1iB1 SER 301 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.88 3i1iB1 SER 301 HB3 -0.07 -0.07 0.11 -0.04 3.93 3.86 3i1iB1 ASN 302 H -0.17 0.30 -0.39 -0.55 8.53 7.73 3i1iB1 ASN 302 HA -0.07 -0.04 0.51 -0.75 4.76 4.41 3i1iB1 ASN 302 HB2 -0.18 0.13 0.18 -0.04 2.88 2.97 3i1iB1 ASN 302 HB3 -0.11 0.09 0.17 -0.04 2.79 2.91 3i1iB1 ASN 302 HD21 -0.07 -0.20 0.04 -0.04 7.03 6.76 3i1iB1 ASN 302 HD22 -0.45 0.28 0.27 -0.04 7.74 7.80 3i1iB1 VAL 303 H -0.07 0.40 -0.32 -0.55 8.24 7.71 3i1iB1 VAL 303 HA -0.00 0.20 0.34 -0.75 4.13 3.92 3i1iB1 VAL 303 HB -0.01 0.05 0.11 -0.04 2.12 2.24 3i1iB1 VAL 303 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 3i1iB1 VAL 303 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.73 3i1iB1 GLU 304 H 0.02 0.17 0.31 -0.55 8.60 8.56 3i1iB1 GLU 304 HA 0.02 0.12 0.81 -0.75 4.29 4.49 3i1iB1 GLU 304 HB2 0.02 0.16 0.03 -0.04 2.09 2.26 3i1iB1 GLU 304 HB3 0.03 -0.07 0.10 -0.04 1.99 2.00 3i1iB1 GLU 304 HG2 -0.03 0.20 -0.14 -0.04 2.34 2.33 3i1iB1 GLU 304 HG3 -0.02 -0.15 -0.06 -0.04 2.34 2.08 3i1iB1 ALA 305 H 0.05 -0.07 0.14 -0.55 8.40 7.98 3i1iB1 ALA 305 HA 0.03 0.23 0.60 -0.75 4.34 4.45 3i1iB1 ALA 305 HB3 0.08 -0.00 -0.14 -0.04 1.41 1.30 3i1iB1 ASN 306 H 0.00 0.49 0.38 -0.55 8.53 8.86 3i1iB1 ASN 306 HA 0.20 0.13 0.82 -0.75 4.76 5.15 3i1iB1 ASN 306 HB2 -0.16 0.08 0.20 -0.04 2.88 2.97 3i1iB1 ASN 306 HB3 0.06 -0.08 -0.00 -0.04 2.79 2.73 3i1iB1 ASN 306 HD21 -0.41 -0.03 0.10 -0.04 7.03 6.65 3i1iB1 ASN 306 HD22 -0.60 0.02 -0.04 -0.04 7.74 7.08 3i1iB1 VAL 307 H 0.33 0.53 0.31 -0.55 8.24 8.85 3i1iB1 VAL 307 HA 0.15 0.21 0.93 -0.75 4.13 4.66 3i1iB1 VAL 307 HB 0.08 -0.02 0.18 -0.04 2.12 2.31 3i1iB1 VAL 307 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 3i1iB1 VAL 307 HG23 0.07 0.07 -0.21 -0.04 0.95 0.84 3i1iB1 LEU 308 H -0.22 0.36 0.16 -0.55 8.37 8.12 3i1iB1 LEU 308 HA -0.28 0.23 0.69 -0.75 4.35 4.23 3i1iB1 LEU 308 HB2 -1.90 0.02 -0.05 -0.04 1.64 -0.33 3i1iB1 LEU 308 HB3 -0.88 0.07 0.09 -0.04 1.64 0.88 3i1iB1 LEU 308 HG -0.30 0.06 -0.13 -0.04 1.64 1.24 3i1iB1 LEU 308 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 3i1iB1 LEU 308 HD23 -0.41 -0.02 -0.13 -0.04 0.89 0.30 3i1iB1 ILE 310 HA -0.10 0.12 0.38 -0.75 4.18 3.82 3i1iB1 ILE 310 HB -0.31 -0.09 0.17 -0.04 1.89 1.62 3i1iB1 ILE 310 HG12 -0.05 -0.06 -0.05 -0.04 1.49 1.29 3i1iB1 ILE 310 HG13 -0.16 0.10 -0.69 -0.04 1.21 0.42 3i1iB1 ILE 310 HG23 -0.36 0.01 -0.01 -0.04 0.93 0.53 3i1iB1 ILE 310 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.54 3i1iB1 PRO 311 HA -0.11 0.04 0.90 -0.51 4.44 4.76 3i1iB1 PRO 311 HB2 -0.06 -0.06 0.04 -0.04 2.28 2.16 3i1iB1 PRO 311 HB3 -0.08 0.12 0.15 -0.04 2.02 2.17 3i1iB1 PRO 311 HG2 -0.13 -0.11 -0.01 -0.04 2.03 1.74 3i1iB1 PRO 311 HG3 -0.23 0.04 0.07 -0.04 2.03 1.86 3i1iB1 PRO 311 HD2 -0.16 0.02 -0.03 -0.04 3.68 3.48 3i1iB1 PRO 311 HD3 -0.17 0.28 0.16 -0.04 3.65 3.87 3i1iB1 CYS 312 H -0.06 0.22 0.20 -0.55 8.50 8.30 3i1iB1 CYS 312 HA -0.06 0.30 0.96 -0.75 4.58 5.03 3i1iB1 CYS 312 HB2 -0.08 0.10 -0.12 -0.04 2.97 2.83 3i1iB1 CYS 312 HB3 -0.06 -0.01 -0.05 -0.04 2.97 2.80 3i1iB1 LYS 313 H -0.03 0.74 0.27 -0.55 8.42 8.84 3i1iB1 LYS 313 HA 0.00 0.03 0.37 -0.75 4.32 3.97 3i1iB1 LYS 313 HB2 -0.01 0.12 0.12 -0.04 1.87 2.05 3i1iB1 LYS 313 HB3 -0.01 -0.09 0.09 -0.04 1.79 1.74 3i1iB1 LYS 313 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 3i1iB1 LYS 313 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.49 3i1iB1 LYS 313 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 3i1iB1 LYS 313 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3i1iB1 LYS 313 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3i1iB1 LYS 313 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 3i1iB1 GLN 314 H -0.00 0.06 -0.25 -0.55 8.47 7.73 3i1iB1 GLN 314 HA 0.02 0.19 0.66 -0.75 4.36 4.47 3i1iB1 GLN 314 HB2 0.02 0.06 0.15 -0.04 2.15 2.33 3i1iB1 GLN 314 HB3 0.04 -0.06 0.19 -0.04 2.02 2.16 3i1iB1 GLN 314 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 3i1iB1 GLN 314 HG3 0.03 0.06 -0.00 -0.04 2.39 2.44 3i1iB1 GLN 314 HE21 0.00 0.03 -0.04 -0.04 6.97 6.93 3i1iB1 GLN 314 HE22 0.01 0.05 -0.07 -0.04 7.69 7.64 3i1iB1 ASP 315 H 0.00 0.50 -0.50 -0.55 8.40 7.86 3i1iB1 ASP 315 HA 0.02 -0.12 0.35 -0.75 4.63 4.13 3i1iB1 ASP 315 HB2 -0.00 -0.02 -0.02 -0.04 2.71 2.63 3i1iB1 ASP 315 HB3 0.02 0.18 0.11 -0.04 2.70 2.97 3i1iB1 LEU 316 H 0.01 0.23 0.22 -0.55 8.37 8.28 3i1iB1 LEU 316 HA 0.01 0.10 0.57 -0.75 4.35 4.28 3i1iB1 LEU 316 HB2 0.01 0.26 0.15 -0.04 1.64 2.01 3i1iB1 LEU 316 HB3 0.01 -0.03 0.09 -0.04 1.64 1.68 3i1iB1 LEU 316 HG 0.06 0.09 0.08 -0.04 1.64 1.83 3i1iB1 LEU 316 HD13 0.09 -0.01 0.07 -0.04 0.93 1.03 3i1iB1 LEU 316 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.85 3i1iB1 LEU 317 H -0.08 0.01 -0.05 -0.55 8.37 7.70 3i1iB1 LEU 317 HA -0.09 0.11 0.65 -0.75 4.35 4.26 3i1iB1 LEU 317 HB2 -0.54 -0.07 0.09 -0.04 1.64 1.08 3i1iB1 LEU 317 HB3 -0.35 0.02 -0.02 -0.04 1.64 1.25 3i1iB1 LEU 317 HG -0.21 0.18 -0.08 -0.04 1.64 1.49 3i1iB1 LEU 317 HD13 -0.53 -0.00 -0.10 -0.04 0.93 0.26 3i1iB1 LEU 317 HD23 -0.14 0.01 -0.03 -0.04 0.89 0.69 3i1iB1 GLN 318 H 0.00 -0.02 -0.29 -0.55 8.47 7.63 3i1iB1 GLN 318 HA 0.05 0.20 0.72 -0.75 4.36 4.58 3i1iB1 GLN 318 HB2 0.10 -0.10 -0.01 -0.04 2.15 2.11 3i1iB1 GLN 318 HB3 0.05 0.11 -0.19 -0.04 2.02 1.96 3i1iB1 GLN 318 HG2 -0.05 -0.15 -0.40 -0.04 2.40 1.75 3i1iB1 GLN 318 HG3 0.08 0.22 -0.13 -0.04 2.39 2.53 3i1iB1 GLN 318 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3i1iB1 GLN 318 HE22 -0.05 -0.05 -0.10 -0.04 7.69 7.45 3i1iB1 PRO 319 HA 0.02 0.15 0.42 -0.51 4.44 4.52 3i1iB1 PRO 319 HB2 0.01 -0.10 0.07 -0.04 2.28 2.22 3i1iB1 PRO 319 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 3i1iB1 PRO 319 HG2 0.17 -0.04 0.05 -0.04 2.03 2.17 3i1iB1 PRO 319 HG3 0.06 0.14 -0.02 -0.04 2.03 2.17 3i1iB1 PRO 319 HD2 0.20 0.07 0.11 -0.04 3.68 4.02 3i1iB1 PRO 319 HD3 0.07 0.27 -0.38 -0.04 3.65 3.56 3i1iB1 SER 320 H -0.00 0.19 0.22 -0.55 8.46 8.32 3i1iB1 SER 320 HA 0.00 0.21 0.24 -0.75 4.49 4.18 3i1iB1 SER 320 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 3i1iB1 SER 320 HB3 0.00 0.09 0.02 -0.04 3.93 4.01 3i1iB1 ARG 321 H -0.13 0.08 -0.26 -0.55 8.46 7.60 3i1iB1 ARG 321 HA 0.09 0.06 0.38 -0.75 4.34 4.12 3i1iB1 ARG 321 HB2 -0.21 0.02 0.07 -0.04 1.90 1.74 3i1iB1 ARG 321 HB3 -0.18 -0.01 0.09 -0.04 1.80 1.67 3i1iB1 ARG 321 HG2 -0.67 -0.03 -0.05 -0.04 1.67 0.88 3i1iB1 ARG 321 HG3 -1.21 0.06 -0.21 -0.04 1.67 0.26 3i1iB1 ARG 321 HD2 -0.21 -0.01 0.01 -0.04 3.22 2.97 3i1iB1 ARG 321 HD3 -0.35 0.01 -0.01 -0.04 3.22 2.82 3i1iB1 TYR 322 H -0.25 0.34 -0.29 -0.55 8.29 7.53 3i1iB1 TYR 322 HA 0.04 0.03 0.56 -0.75 4.56 4.44 3i1iB1 TYR 322 HB2 0.02 0.13 0.04 -0.04 3.06 3.20 3i1iB1 TYR 322 HB3 0.02 -0.01 0.10 -0.04 2.98 3.04 3i1iB1 TYR 322 HD2 0.02 0.12 0.02 -0.04 7.15 7.26 3i1iB1 TYR 322 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 3i1iB1 ASN 323 H 0.03 0.24 -0.16 -0.55 8.53 8.09 3i1iB1 ASN 323 HA -0.02 0.12 0.53 -0.75 4.76 4.64 3i1iB1 ASN 323 HB2 -0.20 0.07 0.19 -0.04 2.88 2.90 3i1iB1 ASN 323 HB3 -0.25 0.01 -0.01 -0.04 2.79 2.50 3i1iB1 ASN 323 HD21 0.00 0.57 0.10 -0.04 7.03 7.66 3i1iB1 ASN 323 HD22 0.04 -0.26 -0.06 -0.04 7.74 7.42 3i1iB1 TYR 324 H 0.06 0.21 -0.16 -0.55 8.29 7.86 3i1iB1 TYR 324 HA -0.02 0.06 0.36 -0.75 4.56 4.20 3i1iB1 TYR 324 HB2 -0.05 0.09 0.15 -0.04 3.06 3.21 3i1iB1 TYR 324 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.84 3i1iB1 TYR 324 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 3i1iB1 TYR 324 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 3i1iB1 LYS 325 H 0.11 0.35 -0.14 -0.55 8.42 8.19 3i1iB1 LYS 325 HA 0.06 -0.01 0.32 -0.75 4.32 3.93 3i1iB1 LYS 325 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 3i1iB1 LYS 325 HB3 0.13 0.14 0.14 -0.04 1.79 2.16 3i1iB1 LYS 325 HG2 0.06 -0.01 0.08 -0.04 1.46 1.55 3i1iB1 LYS 325 HG3 0.06 -0.05 0.05 -0.04 1.46 1.49 3i1iB1 LYS 325 HD2 0.17 -0.04 0.02 -0.04 1.69 1.80 3i1iB1 LYS 325 HD3 0.17 0.08 0.05 -0.04 1.68 1.93 3i1iB1 LYS 325 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 3i1iB1 LYS 325 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 3i1iB1 VAL 327 HA -0.02 -0.05 0.26 -0.75 4.13 3.57 3i1iB1 VAL 327 HB -0.05 0.04 0.04 -0.04 2.12 2.11 3i1iB1 VAL 327 HG13 -0.04 -0.06 -0.32 -0.04 0.97 0.51 3i1iB1 VAL 327 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.69 3i1iB1 ASP 328 H 0.03 0.81 -0.49 -0.55 8.40 8.20 3i1iB1 ASP 328 HA 0.01 -0.02 0.50 -0.75 4.63 4.37 3i1iB1 ASP 328 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 3i1iB1 ASP 328 HB3 0.03 0.12 0.13 -0.04 2.70 2.94 3i1iB1 LEU 329 H 0.01 0.59 0.29 -0.55 8.37 8.72 3i1iB1 LEU 329 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3i1iB1 LEU 329 HB2 -0.00 0.07 -0.00 -0.04 1.64 1.67 3i1iB1 LEU 329 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 3i1iB1 LEU 329 HG 0.01 0.26 0.10 -0.04 1.64 1.97 3i1iB1 LEU 329 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 3i1iB1 LEU 329 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 3i1iB1 LEU 330 H -0.01 0.17 -0.29 -0.55 8.37 7.70 3i1iB1 LEU 330 HA -0.01 0.07 0.27 -0.75 4.35 3.93 3i1iB1 LEU 330 HB2 -0.01 0.08 0.06 -0.04 1.64 1.74 3i1iB1 LEU 330 HB3 0.00 0.05 -0.16 -0.04 1.64 1.49 3i1iB1 LEU 330 HG -0.01 -0.13 -0.06 -0.04 1.64 1.40 3i1iB1 LEU 330 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 3i1iB1 LEU 330 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 3i1iB1 GLN 331 H -0.01 0.53 -0.14 -0.55 8.47 8.29 3i1iB1 GLN 331 HA -0.02 0.26 0.44 -0.75 4.36 4.29 3i1iB1 GLN 331 HB2 -0.02 0.02 0.16 -0.04 2.15 2.27 3i1iB1 GLN 331 HB3 -0.03 -0.10 0.07 -0.04 2.02 1.92 3i1iB1 GLN 331 HG2 -0.08 0.02 0.14 -0.04 2.40 2.44 3i1iB1 GLN 331 HG3 -0.05 0.19 0.09 -0.04 2.39 2.59 3i1iB1 GLN 331 HE21 -0.06 -0.19 0.07 -0.04 6.97 6.75 3i1iB1 GLN 331 HE22 -0.12 0.68 0.23 -0.04 7.69 8.43 3i1iB1 LYS 332 H -0.01 0.52 -0.15 -0.55 8.42 8.23 3i1iB1 LYS 332 HA -0.00 0.01 0.57 -0.75 4.32 4.14 3i1iB1 LYS 332 HB2 -0.00 0.11 0.13 -0.04 1.87 2.06 3i1iB1 LYS 332 HB3 -0.00 -0.09 0.09 -0.04 1.79 1.74 3i1iB1 LYS 332 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 3i1iB1 LYS 332 HG3 -0.00 0.24 0.09 -0.04 1.46 1.75 3i1iB1 LYS 332 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 3i1iB1 LYS 332 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3i1iB1 LYS 332 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 3i1iB1 LYS 332 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3i1iB1 GLN 333 H -0.01 0.39 -0.35 -0.55 8.47 7.96 3i1iB1 GLN 333 HA -0.00 0.01 0.71 -0.75 4.36 4.33 3i1iB1 GLN 333 HB2 -0.01 0.18 0.07 -0.04 2.15 2.35 3i1iB1 GLN 333 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 3i1iB1 GLN 333 HG2 -0.01 -0.12 -0.02 -0.04 2.40 2.21 3i1iB1 GLN 333 HG3 -0.01 0.13 0.00 -0.04 2.39 2.47 3i1iB1 GLN 333 HE21 -0.05 0.18 -0.07 -0.04 6.97 6.98 3i1iB1 GLN 333 HE22 -0.03 -0.16 -0.08 -0.04 7.69 7.38 3i1iB1 GLY 334 H 0.00 0.41 -0.60 -0.55 8.43 7.70 3i1iB1 GLY 334 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 3i1iB1 GLY 334 HA3 0.01 -0.03 0.44 -0.51 4.01 3.91 3i1iB1 LYS 335 H 0.01 0.38 -0.07 -0.55 8.42 8.19 3i1iB1 LYS 335 HA 0.06 0.14 0.72 -0.75 4.32 4.49 3i1iB1 LYS 335 HB2 0.02 -0.05 -0.12 -0.04 1.87 1.68 3i1iB1 LYS 335 HB3 0.05 0.08 -0.07 -0.04 1.79 1.82 3i1iB1 LYS 335 HG2 0.03 0.06 -0.07 -0.04 1.46 1.43 3i1iB1 LYS 335 HG3 0.02 -0.03 -0.37 -0.04 1.46 1.03 3i1iB1 LYS 335 HD2 -0.00 -0.16 -0.03 -0.04 1.69 1.45 3i1iB1 LYS 335 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 3i1iB1 LYS 335 HE2 0.00 0.12 0.06 -0.04 2.99 3.13 3i1iB1 LYS 335 HE3 -0.00 -0.11 0.01 -0.04 2.99 2.84 3i1iB1 TYR 336 H 0.17 0.24 0.11 -0.55 8.29 8.26 3i1iB1 TYR 336 HA 0.03 0.05 0.72 -0.75 4.56 4.61 3i1iB1 TYR 336 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 3i1iB1 TYR 336 HB3 0.04 0.04 0.24 -0.04 2.98 3.26 3i1iB1 TYR 336 HD2 0.10 -0.03 -0.14 -0.04 7.15 7.04 3i1iB1 TYR 336 HE2 0.18 -0.04 -0.08 -0.04 6.85 6.86 3i1iB1 ALA 337 H -0.26 0.26 0.18 -0.55 8.40 8.03 3i1iB1 ALA 337 HA 0.06 0.35 0.88 -0.75 4.34 4.87 3i1iB1 ALA 337 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 3i1iB1 GLU 338 H -0.04 0.65 0.30 -0.55 8.60 8.96 3i1iB1 GLU 338 HA -0.08 0.08 0.56 -0.75 4.29 4.09 3i1iB1 GLU 338 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.04 3i1iB1 GLU 338 HB3 -0.11 0.05 -0.01 -0.04 1.99 1.88 3i1iB1 GLU 338 HG2 0.11 0.12 -0.02 -0.04 2.34 2.51 3i1iB1 GLU 338 HG3 -0.04 -0.07 -0.09 -0.04 2.34 2.10 3i1iB1 VAL 339 H -0.07 0.14 0.13 -0.55 8.24 7.89 3i1iB1 VAL 339 HA -0.16 0.26 1.00 -0.75 4.13 4.48 3i1iB1 VAL 339 HB -0.32 -0.06 0.11 -0.04 2.12 1.81 3i1iB1 VAL 339 HG13 -0.60 -0.02 -0.13 -0.04 0.97 0.18 3i1iB1 VAL 339 HG23 -0.48 0.01 -0.17 -0.04 0.95 0.26 3i1iB1 TYR 340 H -0.01 0.35 0.10 -0.55 8.29 8.18 3i1iB1 TYR 340 HA -0.04 0.09 0.79 -0.75 4.56 4.65 3i1iB1 TYR 340 HB2 -0.06 0.02 -0.02 -0.04 3.06 2.96 3i1iB1 TYR 340 HB3 -0.10 0.07 0.18 -0.04 2.98 3.09 3i1iB1 TYR 340 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.13 3i1iB1 TYR 340 HE2 0.07 0.06 0.06 -0.04 6.85 7.00 3i1iB1 GLU 341 H -0.18 0.13 0.01 -0.55 8.60 8.01 3i1iB1 GLU 341 HA -0.14 0.34 0.72 -0.75 4.29 4.45 3i1iB1 GLU 341 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.01 3i1iB1 GLU 341 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.95 3i1iB1 GLU 341 HG2 -0.05 0.00 -0.28 -0.04 2.34 1.98 3i1iB1 GLU 341 HG3 -0.05 0.06 -0.16 -0.04 2.34 2.15 3i1iB1 ILE 342 H -0.12 0.63 0.37 -0.55 8.25 8.58 3i1iB1 ILE 342 HA -0.14 0.18 0.85 -0.75 4.18 4.31 3i1iB1 ILE 342 HB 0.01 -0.06 0.08 -0.04 1.89 1.87 3i1iB1 ILE 342 HG12 -0.08 0.28 0.02 -0.04 1.49 1.67 3i1iB1 ILE 342 HG13 -0.03 -0.20 -0.28 -0.04 1.21 0.66 3i1iB1 ILE 342 HG23 0.06 0.06 -0.17 -0.04 0.93 0.85 3i1iB1 ILE 342 HD13 0.02 0.01 -0.24 -0.04 0.88 0.62 3i1iB1 GLU 343 H -0.03 0.30 0.22 -0.55 8.60 8.53 3i1iB1 GLU 343 HA -0.01 -0.02 0.84 -0.75 4.29 4.35 3i1iB1 GLU 343 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 3i1iB1 GLU 343 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 3i1iB1 GLU 343 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 3i1iB1 GLU 343 HG3 -0.04 0.07 -0.34 -0.04 2.34 2.00 3i1iB1 SER 344 H 0.02 0.19 0.13 -0.55 8.46 8.26 3i1iB1 SER 344 HA 0.05 0.10 0.58 -0.75 4.49 4.47 3i1iB1 SER 344 HB2 0.04 0.26 -0.08 -0.04 3.95 4.13 3i1iB1 SER 344 HB3 0.03 0.08 -0.10 -0.04 3.93 3.89 3i1iB1 ILE 345 H 0.09 0.24 0.17 -0.55 8.25 8.21 3i1iB1 ILE 345 HA 0.11 0.06 0.62 -0.75 4.18 4.21 3i1iB1 ILE 345 HB 0.12 0.03 0.14 -0.04 1.89 2.14 3i1iB1 ILE 345 HG12 0.22 -0.04 0.07 -0.04 1.49 1.70 3i1iB1 ILE 345 HG13 0.18 -0.06 0.05 -0.04 1.21 1.34 3i1iB1 ILE 345 HG23 0.17 0.03 -0.06 -0.04 0.93 1.03 3i1iB1 ILE 345 HD13 0.11 0.04 -0.12 -0.04 0.88 0.87 3i1iB1 ASN 346 H 0.11 0.04 -0.23 -0.55 8.53 7.90 3i1iB1 ASN 346 HA 0.13 0.12 0.76 -0.75 4.76 5.01 3i1iB1 ASN 346 HB2 0.10 -0.02 0.05 -0.04 2.88 2.97 3i1iB1 ASN 346 HB3 0.05 0.14 0.13 -0.04 2.79 3.07 3i1iB1 ASN 346 HD21 0.22 0.03 -0.01 -0.04 7.03 7.22 3i1iB1 ASN 346 HD22 0.23 0.00 -0.02 -0.04 7.74 7.91 3i1iB1 GLY 347 H 0.02 0.33 -0.45 -0.55 8.43 7.79 3i1iB1 GLY 347 HA2 -0.00 -0.12 -0.02 -0.51 4.01 3.36 3i1iB1 GLY 347 HA3 -0.02 0.02 0.00 -0.51 4.01 3.50 3i1iB1 HIS 348 H -0.02 0.10 -0.03 -0.55 8.41 7.92 3i1iB1 HIS 348 HA -0.16 -0.05 0.28 -0.75 4.63 3.95 3i1iB1 HIS 348 HB2 -0.15 -0.23 0.19 -0.04 3.26 3.04 3i1iB1 HIS 348 HB3 -0.28 0.30 0.26 -0.04 3.20 3.43 3i1iB1 HIS 348 HD2 -0.31 0.05 0.08 -0.04 6.97 6.75 3i1iB1 HIS 348 HE1 -0.14 0.21 0.14 -0.04 7.75 7.91 3i1iB1 ALA 350 HA 0.05 -0.17 0.24 -0.75 4.34 3.71 3i1iB1 ALA 350 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.19 3i1iB1 GLY 351 H -0.20 0.62 0.74 -0.55 8.43 9.03 3i1iB1 GLY 351 HA2 0.08 0.04 0.32 -0.51 4.01 3.93 3i1iB1 GLY 351 HA3 -0.14 0.08 0.36 -0.51 4.01 3.80 3i1iB1 VAL 352 H -0.20 0.04 -0.43 -0.55 8.24 7.10 3i1iB1 VAL 352 HA 0.49 0.27 0.99 -0.75 4.13 5.13 3i1iB1 VAL 352 HB -0.63 -0.04 -0.02 -0.04 2.12 1.40 3i1iB1 VAL 352 HG13 0.15 0.01 -0.03 -0.04 0.97 1.06 3i1iB1 VAL 352 HG23 -0.72 0.00 -0.14 -0.04 0.95 0.05 3i1iB1 PHE 353 H -0.10 0.06 -0.07 -0.55 8.34 7.67 3i1iB1 PHE 353 HA 0.16 0.22 0.67 -0.75 4.62 4.91 3i1iB1 PHE 353 HB2 0.08 0.00 0.02 -0.04 3.15 3.21 3i1iB1 PHE 353 HB3 0.12 -0.03 0.09 -0.04 3.06 3.20 3i1iB1 PHE 353 HD2 0.13 0.03 -0.10 -0.04 7.28 7.31 3i1iB1 PHE 353 HE2 0.23 0.03 -0.05 -0.04 7.38 7.55 3i1iB1 PHE 353 HZ 0.19 0.03 -0.04 -0.04 7.32 7.45 3i1iB1 ASP 354 H 0.22 0.72 -0.13 -0.55 8.40 8.67 3i1iB1 ASP 354 HA 0.27 0.14 0.88 -0.75 4.63 5.16 3i1iB1 ASP 354 HB2 0.12 0.15 0.14 -0.04 2.71 3.07 3i1iB1 ASP 354 HB3 -0.04 -0.09 0.17 -0.04 2.70 2.69 3i1iB1 ILE 355 H 0.08 0.30 -0.45 -0.55 8.25 7.63 3i1iB1 ILE 355 HA -0.90 0.16 0.29 -0.75 4.18 2.97 3i1iB1 ILE 355 HB -0.05 0.03 -0.01 -0.04 1.89 1.82 3i1iB1 ILE 355 HG12 -0.25 -0.05 -0.06 -0.04 1.49 1.08 3i1iB1 ILE 355 HG13 -0.60 0.02 -0.04 -0.04 1.21 0.55 3i1iB1 ILE 355 HG23 -0.23 -0.03 -0.27 -0.04 0.93 0.36 3i1iB1 ILE 355 HD13 0.21 0.08 -0.18 -0.04 0.88 0.94 3i1iB1 HIS 356 H 0.16 0.14 -0.25 -0.55 8.41 7.91 3i1iB1 HIS 356 HA -0.14 0.00 0.34 -0.75 4.63 4.07 3i1iB1 HIS 356 HB2 -0.04 0.00 0.05 -0.04 3.26 3.23 3i1iB1 HIS 356 HB3 -0.06 0.00 0.07 -0.04 3.20 3.17 3i1iB1 HIS 356 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 3i1iB1 HIS 356 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 3i1iB1 LEU 357 H -0.44 0.61 -0.42 -0.55 8.37 7.57 3i1iB1 LEU 357 HA -0.11 0.05 0.49 -0.75 4.35 4.02 3i1iB1 LEU 357 HB2 0.06 0.22 0.06 -0.04 1.64 1.94 3i1iB1 LEU 357 HB3 0.03 -0.06 0.11 -0.04 1.64 1.69 3i1iB1 LEU 357 HG -0.69 -0.06 0.06 -0.04 1.64 0.91 3i1iB1 LEU 357 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 3i1iB1 LEU 357 HD23 -0.14 -0.02 0.04 -0.04 0.89 0.72 3i1iB1 PHE 358 H -0.39 0.45 -0.16 -0.55 8.34 7.69 3i1iB1 PHE 358 HA 0.10 0.09 0.72 -0.75 4.62 4.78 3i1iB1 PHE 358 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 3i1iB1 PHE 358 HB3 0.19 0.08 -0.25 -0.04 3.06 3.03 3i1iB1 PHE 358 HD2 -0.05 -0.08 -0.22 -0.04 7.28 6.90 3i1iB1 PHE 358 HE2 -0.12 0.04 -0.20 -0.04 7.38 7.05 3i1iB1 PHE 358 HZ 0.13 0.21 -0.05 -0.04 7.32 7.56 3i1iB1 GLU 359 H -0.30 0.25 0.10 -0.55 8.60 8.11 3i1iB1 GLU 359 HA -0.23 0.13 0.38 -0.75 4.29 3.81 3i1iB1 GLU 359 HB2 -0.17 -0.00 0.05 -0.04 2.09 1.92 3i1iB1 GLU 359 HB3 -0.30 0.04 -0.01 -0.04 1.99 1.68 3i1iB1 GLU 359 HG2 -0.12 0.01 0.10 -0.04 2.34 2.29 3i1iB1 GLU 359 HG3 -0.10 0.03 -0.10 -0.04 2.34 2.13 3i1iB1 LYS 360 H -0.05 0.11 -0.23 -0.55 8.42 7.70 3i1iB1 LYS 360 HA 0.01 0.11 0.34 -0.75 4.32 4.04 3i1iB1 LYS 360 HB2 -0.02 0.03 0.04 -0.04 1.87 1.89 3i1iB1 LYS 360 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.81 3i1iB1 LYS 360 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 3i1iB1 LYS 360 HG3 0.00 0.06 -0.42 -0.04 1.46 1.06 3i1iB1 LYS 360 HD2 0.04 0.02 -0.08 -0.04 1.69 1.63 3i1iB1 LYS 360 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 3i1iB1 LYS 360 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3i1iB1 LYS 360 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 3i1iB1 LYS 361 H -0.09 0.07 -0.26 -0.55 8.42 7.58 3i1iB1 LYS 361 HA -0.12 0.03 0.41 -0.75 4.32 3.89 3i1iB1 LYS 361 HB2 -0.83 -0.06 0.07 -0.04 1.87 1.01 3i1iB1 LYS 361 HB3 -0.37 0.15 0.07 -0.04 1.79 1.60 3i1iB1 LYS 361 HG2 -0.93 0.01 -0.03 -0.04 1.46 0.47 3i1iB1 LYS 361 HG3 -0.27 0.07 -0.16 -0.04 1.46 1.05 3i1iB1 LYS 361 HD2 -0.12 -0.03 0.05 -0.04 1.69 1.55 3i1iB1 LYS 361 HD3 -0.38 -0.05 0.00 -0.04 1.68 1.20 3i1iB1 LYS 361 HE2 -0.13 -0.00 -0.05 -0.04 2.99 2.77 3i1iB1 LYS 361 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.93 3i1iB1 VAL 362 H 0.02 0.47 -0.19 -0.55 8.24 7.99 3i1iB1 VAL 362 HA 0.05 0.08 0.38 -0.75 4.13 3.89 3i1iB1 VAL 362 HB 0.00 0.01 0.11 -0.04 2.12 2.20 3i1iB1 VAL 362 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 3i1iB1 VAL 362 HG23 0.14 0.03 -0.05 -0.04 0.95 1.03 3i1iB1 TYR 363 H 0.14 0.40 -0.20 -0.55 8.29 8.08 3i1iB1 TYR 363 HA 0.03 0.18 0.36 -0.75 4.56 4.37 3i1iB1 TYR 363 HB2 -0.02 -0.04 0.16 -0.04 3.06 3.12 3i1iB1 TYR 363 HB3 -0.02 0.10 0.21 -0.04 2.98 3.24 3i1iB1 TYR 363 HD2 0.01 0.09 -0.02 -0.04 7.15 7.20 3i1iB1 TYR 363 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 3i1iB1 GLU 364 H 0.12 0.47 -0.10 -0.55 8.60 8.55 3i1iB1 GLU 364 HA -0.14 -0.01 0.43 -0.75 4.29 3.81 3i1iB1 GLU 364 HB2 0.08 -0.07 0.08 -0.04 2.09 2.15 3i1iB1 GLU 364 HB3 0.04 0.09 0.17 -0.04 1.99 2.25 3i1iB1 GLU 364 HG2 0.03 0.08 -0.29 -0.04 2.34 2.12 3i1iB1 GLU 364 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 3i1iB1 PHE 365 H 0.13 0.58 -0.15 -0.55 8.34 8.35 3i1iB1 PHE 365 HA -0.07 -0.03 0.41 -0.75 4.62 4.17 3i1iB1 PHE 365 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.13 3i1iB1 PHE 365 HB3 -0.05 0.12 0.07 -0.04 3.06 3.16 3i1iB1 PHE 365 HD2 -0.01 -0.02 -0.12 -0.04 7.28 7.09 3i1iB1 PHE 365 HE2 0.10 0.02 -0.15 -0.04 7.38 7.31 3i1iB1 PHE 365 HZ 0.05 -0.04 -0.81 -0.04 7.32 6.48 3i1iB1 LEU 366 H 0.01 0.50 -0.20 -0.55 8.37 8.14 3i1iB1 LEU 366 HA -0.11 0.11 0.37 -0.75 4.35 3.96 3i1iB1 LEU 366 HB2 -0.02 0.09 0.10 -0.04 1.64 1.76 3i1iB1 LEU 366 HB3 0.04 -0.09 0.02 -0.04 1.64 1.56 3i1iB1 LEU 366 HG 0.04 0.16 -0.03 -0.04 1.64 1.77 3i1iB1 LEU 366 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3i1iB1 LEU 366 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 3i1iB1 ASN 367 H -0.17 0.23 -0.44 -0.55 8.53 7.61 3i1iB1 ASN 367 HA -0.03 0.09 0.73 -0.75 4.76 4.79 3i1iB1 ASN 367 HB2 -0.28 0.11 0.13 -0.04 2.88 2.81 3i1iB1 ASN 367 HB3 -0.15 -0.14 -0.00 -0.04 2.79 2.46 3i1iB1 ASN 367 HD21 -0.72 -0.13 -0.04 -0.04 7.03 6.11 3i1iB1 ASN 367 HD22 -0.96 0.50 0.03 -0.04 7.74 7.27 3i1iB1 ARG 368 H -0.20 0.37 -0.02 -0.55 8.46 8.06 3i1iB1 ARG 368 HA -0.15 -0.15 0.57 -0.75 4.34 3.87 3i1iB1 ARG 368 HB2 -0.16 -0.11 0.10 -0.04 1.90 1.69 3i1iB1 ARG 368 HB3 -0.37 0.17 0.18 -0.04 1.80 1.75 3i1iB1 ARG 368 HG2 -0.41 0.26 -0.31 -0.04 1.67 1.16 3i1iB1 ARG 368 HG3 -0.26 -0.15 0.02 -0.04 1.67 1.25 3i1iB1 ARG 368 HD2 -0.54 0.06 -0.03 -0.04 3.22 2.66 3i1iB1 ARG 368 HD3 -0.91 -0.02 -0.03 -0.04 3.22 2.21 3i1iB1 LYS 369 H -0.14 -0.05 0.19 -0.55 8.42 7.87 3i1iB1 LYS 369 HA -0.12 0.12 0.39 -0.75 4.32 3.95 3i1iB1 LYS 369 HB2 -0.09 -0.09 0.09 -0.04 1.87 1.74 3i1iB1 LYS 369 HB3 -0.08 0.03 -0.04 -0.04 1.79 1.66 3i1iB1 LYS 369 HG2 -0.05 0.03 0.07 -0.04 1.46 1.47 3i1iB1 LYS 369 HG3 -0.06 0.06 0.09 -0.04 1.46 1.52 3i1iB1 LYS 369 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.60 3i1iB1 LYS 369 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3i1iB1 LYS 369 HE2 -0.05 0.01 0.05 -0.04 2.99 2.96 3i1iB1 LYS 369 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 3i1iB1 VAL 370 H -0.11 0.13 0.18 -0.55 8.24 7.89 3i1iB1 VAL 370 HA -0.17 0.17 0.95 -0.75 4.13 4.33 3i1iB1 VAL 370 HB -0.09 0.15 0.04 -0.04 2.12 2.18 3i1iB1 VAL 370 HG13 -0.23 0.06 -0.02 -0.04 0.97 0.74 3i1iB1 VAL 370 HG23 -0.10 -0.03 0.08 -0.04 0.95 0.87 3i1iB1 SER 371 H -0.06 0.17 0.15 -0.55 8.46 8.17 3i1iB1 SER 371 HA -0.03 -0.09 0.58 -0.75 4.49 4.21 3i1iB1 SER 371 HB2 -0.00 0.09 0.19 -0.04 3.95 4.19 3i1iB1 SER 371 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 3i1iB1 SER 372 H -0.01 0.00 0.15 -0.55 8.46 8.06 3i1iB1 SER 372 HA -0.00 0.11 0.14 -0.75 4.49 3.98 3i1iB1 SER 372 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 3i1iB1 SER 372 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98