============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 11 1.000 4.848 42.397 49.548 -99.200 -91.000 HIS 21 0.900 5.100 23.373 60.700 -99.200 -91.000 TYR 25 0.840 10.622 33.807 49.490 -99.200 -91.000 HIS 44 0.900 -6.197 48.797 34.214 -99.200 -91.000 TYR 45 0.840 0.019 46.445 28.613 -99.200 -91.000 TYR 46 0.840 0.041 41.069 29.605 -99.200 -91.000 HIS 55 0.900 -4.188 50.183 17.959 -99.200 -91.000 TYR 65 0.840 8.075 50.361 27.122 -99.200 -91.000 PHE 75 1.000 14.515 52.303 43.268 -99.200 -91.000 TYR 86 0.840 12.746 50.021 30.327 -99.200 -91.000 TYR 99 0.840 29.052 39.034 23.985 -99.200 -91.000 TRP 101 1.040 33.428 50.519 27.250 -99.200 -91.000 TRP6 101 1.020 35.128 49.600 28.618 -99.200 -91.000 HIS 119 0.900 25.059 35.901 40.167 -99.200 -91.000 HIS 120 0.900 28.908 31.107 39.361 -99.200 -91.000 TRP 126 1.040 32.911 41.439 33.577 -99.200 -91.000 TRP6 126 1.020 32.636 43.090 31.903 -99.200 -91.000 PHE 139 1.000 39.649 37.094 39.517 -99.200 -91.000 PHE 148 1.000 36.746 46.196 47.144 -99.200 -91.000 HIS 152 0.900 44.501 42.111 46.783 -99.200 -91.000 PHE 153 1.000 40.105 49.143 43.569 -99.200 -91.000 HIS 168 0.900 26.086 49.529 46.190 -99.200 -91.000 HIS 187 0.900 35.310 57.101 37.394 -99.200 -91.000 HIS 203 0.900 17.092 43.805 49.908 -99.200 -91.000 TYR 204 0.840 23.234 51.050 50.743 -99.200 -91.000 TRP 215 1.040 28.659 50.916 31.370 -99.200 -91.000 TRP6 215 1.020 31.008 50.697 31.425 -99.200 -91.000 HIS 221 0.900 15.048 37.872 39.891 -99.200 -91.000 PHE 231 1.000 17.439 49.336 36.789 -99.200 -91.000 TYR 233 0.840 23.680 55.333 35.431 -99.200 -91.000 PHE 245 1.000 24.642 42.298 23.186 -99.200 -91.000 PHE 246 1.000 20.363 40.882 22.119 -99.200 -91.000 PHE 256 1.000 18.447 53.804 3.835 -99.200 -91.000 PHE 257 1.000 16.167 45.963 -0.104 -99.200 -91.000 HIS 259 0.900 23.045 52.501 4.964 -99.200 -91.000 PHE 260 1.000 22.417 48.589 11.727 -99.200 -91.000 HIS 267 0.900 13.755 55.142 22.250 -99.200 -91.000 PHE 269 1.000 23.403 50.511 23.612 -99.200 -91.000 TYR 288 0.840 4.610 48.128 47.943 -99.200 -91.000 HIS 298 0.900 20.294 50.367 55.048 -99.200 -91.000 TYR 300 0.840 11.261 45.751 59.530 -99.200 -91.000 HIS 306 0.900 22.844 45.561 64.264 -99.200 -91.000 TYR 307 0.840 15.269 39.166 67.002 -99.200 -91.000 TRP 309 1.040 24.302 38.531 60.488 -99.200 -91.000 TRP6 309 1.020 26.468 37.715 59.987 -99.200 -91.000 TYR 321 0.840 30.781 30.634 55.228 -99.200 -91.000 HIS 327 0.900 32.847 42.059 62.398 -99.200 -91.000 PHE 336 1.000 23.048 29.191 58.313 -99.200 -91.000 HIS 342 0.900 25.627 19.657 51.126 -99.200 -91.000 HIS 361 0.900 27.181 27.398 42.820 -99.200 -91.000 HIS 362 0.900 23.922 30.602 48.488 -99.200 -91.000 HIS 368 0.900 29.601 29.598 48.527 -99.200 -91.000 PHE 371 1.000 34.609 32.263 52.945 -99.200 -91.000 TYR 382 0.840 12.558 43.333 49.510 -99.200 -91.000 PHE 383 1.000 9.295 45.766 51.317 -99.200 -91.000 TYR 384 0.840 8.497 40.294 51.460 -99.200 -91.000 PHE 393 1.000 17.080 30.471 59.772 -99.200 -91.000 PHE 403 1.000 16.502 14.052 61.843 -99.200 -91.000 PHE 404 1.000 20.453 16.039 59.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3iB1 PRO 7 HA -0.00 -0.16 0.25 -0.51 4.44 4.01 1t3iB1 PRO 7 HB2 -0.02 0.05 -0.11 -0.04 2.28 2.17 1t3iB1 PRO 7 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 1t3iB1 PRO 7 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1t3iB1 PRO 7 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1t3iB1 PRO 7 HD2 -0.01 0.00 0.04 -0.04 3.68 3.67 1t3iB1 PRO 7 HD3 -0.00 -0.00 0.04 -0.04 3.65 3.64 1t3iB1 SER 8 H -0.01 0.03 0.12 -0.55 8.46 8.05 1t3iB1 SER 8 HA -0.07 0.18 0.49 -0.75 4.49 4.33 1t3iB1 SER 8 HB2 -0.07 0.02 0.22 -0.04 3.95 4.07 1t3iB1 SER 8 HB3 0.03 0.07 0.18 -0.04 3.93 4.17 1t3iB1 LEU 9 H -0.56 0.17 0.22 -0.55 8.37 7.66 1t3iB1 LEU 9 HA -0.19 0.16 0.44 -0.75 4.35 4.01 1t3iB1 LEU 9 HB2 -0.31 0.05 0.17 -0.04 1.64 1.51 1t3iB1 LEU 9 HB3 -1.02 -0.04 0.20 -0.04 1.64 0.74 1t3iB1 LEU 9 HG -0.12 0.03 -0.17 -0.04 1.64 1.34 1t3iB1 LEU 9 HD13 -0.14 0.01 0.05 -0.04 0.93 0.80 1t3iB1 LEU 9 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 1t3iB1 ALA 10 H -0.60 0.03 -0.06 -0.55 8.40 7.23 1t3iB1 ALA 10 HA 0.10 0.17 0.50 -0.75 4.34 4.36 1t3iB1 ALA 10 HB3 0.17 0.04 -0.06 -0.04 1.41 1.52 1t3iB1 ALA 11 H -0.04 -0.01 -0.31 -0.55 8.40 7.50 1t3iB1 ALA 11 HA 0.05 0.04 0.37 -0.75 4.34 4.03 1t3iB1 ALA 11 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1t3iB1 THR 12 H -0.02 0.36 -0.46 -0.55 8.28 7.61 1t3iB1 THR 12 HA 0.02 0.09 0.55 -0.75 4.39 4.30 1t3iB1 THR 12 HB -0.01 -0.04 0.11 -0.04 4.32 4.33 1t3iB1 THR 12 HG23 -0.03 0.07 -0.05 -0.04 1.22 1.16 1t3iB1 VAL 13 H 0.11 0.35 -0.18 -0.55 8.24 7.97 1t3iB1 VAL 13 HA 0.18 0.26 1.17 -0.75 4.13 4.99 1t3iB1 VAL 13 HB 0.59 -0.09 0.06 -0.04 2.12 2.63 1t3iB1 VAL 13 HG13 0.06 0.04 -0.13 -0.04 0.97 0.90 1t3iB1 VAL 13 HG23 0.47 0.02 -0.11 -0.04 0.95 1.29 1t3iB1 ARG 14 H 0.17 0.60 0.15 -0.55 8.46 8.83 1t3iB1 ARG 14 HA 0.26 -0.01 0.40 -0.75 4.34 4.23 1t3iB1 ARG 14 HB2 0.10 0.03 0.11 -0.04 1.90 2.10 1t3iB1 ARG 14 HB3 0.09 0.00 0.01 -0.04 1.80 1.87 1t3iB1 ARG 14 HG2 0.11 -0.00 0.16 -0.04 1.67 1.89 1t3iB1 ARG 14 HG3 0.14 0.12 0.12 -0.04 1.67 2.01 1t3iB1 ARG 14 HD2 0.11 0.00 -0.03 -0.04 3.22 3.26 1t3iB1 ARG 14 HD3 0.08 -0.06 -0.07 -0.04 3.22 3.13 1t3iB1 GLN 15 H 0.12 0.16 -0.44 -0.55 8.47 7.77 1t3iB1 GLN 15 HA 0.07 0.09 0.35 -0.75 4.36 4.11 1t3iB1 GLN 15 HB2 0.04 -0.00 0.03 -0.04 2.15 2.17 1t3iB1 GLN 15 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1t3iB1 GLN 15 HG2 0.08 0.01 -0.15 -0.04 2.40 2.30 1t3iB1 GLN 15 HG3 0.07 0.01 -0.19 -0.04 2.39 2.24 1t3iB1 GLN 15 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1t3iB1 GLN 15 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 1t3iB1 ASP 16 H 0.17 0.65 -0.32 -0.55 8.40 8.35 1t3iB1 ASP 16 HA -0.05 0.06 0.55 -0.75 4.63 4.42 1t3iB1 ASP 16 HB2 -0.09 0.16 0.11 -0.04 2.71 2.85 1t3iB1 ASP 16 HB3 -0.28 -0.26 0.19 -0.04 2.70 2.31 1t3iB1 PHE 17 H 0.25 0.48 -0.32 -0.55 8.34 8.20 1t3iB1 PHE 17 HA -0.10 0.27 1.01 -0.75 4.62 5.06 1t3iB1 PHE 17 HB2 -0.20 0.08 0.18 -0.04 3.15 3.18 1t3iB1 PHE 17 HB3 -0.27 -0.12 -0.01 -0.04 3.06 2.63 1t3iB1 PHE 17 HD2 -0.09 0.05 -0.30 -0.04 7.28 6.90 1t3iB1 PHE 17 HE2 0.25 0.12 -0.19 -0.04 7.38 7.52 1t3iB1 PHE 17 HZ 0.41 0.03 -0.09 -0.04 7.32 7.63 1t3iB1 PRO 18 HA 0.00 0.12 0.40 -0.51 4.44 4.46 1t3iB1 PRO 18 HB2 -0.01 0.04 0.01 -0.04 2.28 2.27 1t3iB1 PRO 18 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1t3iB1 PRO 18 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 1t3iB1 PRO 18 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1t3iB1 PRO 18 HD2 -0.09 0.25 0.37 -0.04 3.68 4.16 1t3iB1 PRO 18 HD3 -0.08 0.17 0.10 -0.04 3.65 3.80 1t3iB1 ILE 19 H -0.02 0.10 -0.24 -0.55 8.25 7.54 1t3iB1 ILE 19 HA -0.03 0.13 0.32 -0.75 4.18 3.85 1t3iB1 ILE 19 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 1t3iB1 ILE 19 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 1t3iB1 ILE 19 HG13 -0.05 0.03 0.04 -0.04 1.21 1.18 1t3iB1 ILE 19 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.55 1t3iB1 ILE 19 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1t3iB1 LEU 20 H -0.04 0.33 -0.32 -0.55 8.37 7.80 1t3iB1 LEU 20 HA -0.06 0.02 0.43 -0.75 4.35 3.99 1t3iB1 LEU 20 HB2 -0.02 0.20 0.09 -0.04 1.64 1.87 1t3iB1 LEU 20 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.64 1t3iB1 LEU 20 HG -0.22 -0.05 0.04 -0.04 1.64 1.36 1t3iB1 LEU 20 HD13 -0.40 0.01 0.07 -0.04 0.93 0.56 1t3iB1 LEU 20 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.45 1t3iB1 ASN 21 H -0.00 0.32 -0.37 -0.55 8.53 7.93 1t3iB1 ASN 21 HA 0.02 0.11 0.77 -0.75 4.76 4.90 1t3iB1 ASN 21 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1t3iB1 ASN 21 HB3 0.01 0.10 0.23 -0.04 2.79 3.09 1t3iB1 ASN 21 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 1t3iB1 ASN 21 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 1t3iB1 GLN 22 H 0.02 0.48 0.12 -0.55 8.47 8.53 1t3iB1 GLN 22 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1t3iB1 GLN 22 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 1t3iB1 GLN 22 HB3 0.00 0.13 -0.19 -0.04 2.02 1.92 1t3iB1 GLN 22 HG2 0.00 0.16 -0.16 -0.04 2.40 2.36 1t3iB1 GLN 22 HG3 0.02 -0.06 -0.37 -0.04 2.39 1.94 1t3iB1 GLN 22 HE21 -0.02 -0.13 -0.02 -0.04 6.97 6.76 1t3iB1 GLN 22 HE22 -0.03 0.55 0.07 -0.04 7.69 8.24 1t3iB1 GLU 23 H 0.02 0.16 0.15 -0.55 8.60 8.38 1t3iB1 GLU 23 HA 0.04 0.25 0.96 -0.75 4.29 4.79 1t3iB1 ILE 24 H 0.07 1.04 0.25 -0.55 8.25 9.07 1t3iB1 ILE 24 HA 0.04 0.09 0.91 -0.75 4.18 4.46 1t3iB1 ILE 24 HB 0.07 0.09 0.11 -0.04 1.89 2.12 1t3iB1 ILE 24 HG12 0.05 -0.05 -0.36 -0.04 1.49 1.08 1t3iB1 ILE 24 HG13 0.06 -0.00 -0.07 -0.04 1.21 1.16 1t3iB1 ILE 24 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1t3iB1 ILE 24 HD13 0.03 0.04 -0.03 -0.04 0.88 0.87 1t3iB1 ASN 25 H 0.05 0.14 0.11 -0.55 8.53 8.28 1t3iB1 ASN 25 HA 0.06 -0.01 0.33 -0.75 4.76 4.38 1t3iB1 ASN 25 HB2 0.09 0.19 -0.22 -0.04 2.88 2.90 1t3iB1 ASN 25 HB3 0.09 0.09 0.28 -0.04 2.79 3.21 1t3iB1 ASN 25 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.84 1t3iB1 ASN 25 HD22 0.02 0.41 -0.12 -0.04 7.74 8.01 1t3iB1 GLY 26 H 0.04 -0.00 -0.39 -0.55 8.43 7.54 1t3iB1 GLY 26 HA2 -0.04 -0.06 0.21 -0.51 4.01 3.61 1t3iB1 GLY 26 HA3 -0.09 0.14 0.52 -0.51 4.01 4.08 1t3iB1 HIS 27 H 0.17 0.49 -0.39 -0.55 8.41 8.13 1t3iB1 HIS 27 HA 0.02 0.17 0.90 -0.75 4.63 4.97 1t3iB1 HIS 27 HB2 0.03 0.08 -0.33 -0.04 3.26 3.00 1t3iB1 HIS 27 HB3 0.03 0.02 0.04 -0.04 3.20 3.25 1t3iB1 HIS 27 HD2 0.02 -0.07 0.02 -0.04 6.97 6.89 1t3iB1 HIS 27 HE1 0.01 -0.00 0.07 -0.04 7.75 7.78 1t3iB1 PRO 28 HA 0.06 0.08 0.57 -0.51 4.44 4.63 1t3iB1 PRO 28 HB2 0.07 0.00 0.06 -0.04 2.28 2.37 1t3iB1 PRO 28 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 1t3iB1 PRO 28 HG2 0.05 -0.00 0.07 -0.04 2.03 2.11 1t3iB1 PRO 28 HG3 0.04 0.01 0.03 -0.04 2.03 2.07 1t3iB1 PRO 28 HD2 0.12 0.11 0.20 -0.04 3.68 4.07 1t3iB1 PRO 28 HD3 0.05 0.14 0.20 -0.04 3.65 4.00 1t3iB1 LEU 29 H 0.05 0.53 0.43 -0.55 8.37 8.84 1t3iB1 LEU 29 HA 0.07 0.16 0.50 -0.75 4.35 4.33 1t3iB1 LEU 29 HB2 0.05 -0.03 0.03 -0.04 1.64 1.64 1t3iB1 LEU 29 HB3 0.04 0.10 0.21 -0.04 1.64 1.95 1t3iB1 LEU 29 HG 0.10 -0.16 -0.36 -0.04 1.64 1.18 1t3iB1 LEU 29 HD13 0.13 0.01 -0.06 -0.04 0.93 0.96 1t3iB1 LEU 29 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1t3iB1 VAL 30 H 0.07 0.57 0.18 -0.55 8.24 8.51 1t3iB1 VAL 30 HA 0.08 0.09 0.81 -0.75 4.13 4.37 1t3iB1 VAL 30 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 1t3iB1 VAL 30 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.87 1t3iB1 VAL 30 HG23 0.07 0.08 -0.15 -0.04 0.95 0.91 1t3iB1 TYR 31 H 0.18 0.21 -0.01 -0.55 8.29 8.12 1t3iB1 TYR 31 HA 0.00 0.10 0.76 -0.75 4.56 4.67 1t3iB1 TYR 31 HB2 0.00 0.07 0.03 -0.04 3.06 3.12 1t3iB1 TYR 31 HB3 0.04 -0.03 0.17 -0.04 2.98 3.13 1t3iB1 TYR 31 HD2 0.09 0.00 -0.05 -0.04 7.15 7.15 1t3iB1 TYR 31 HE2 0.06 0.08 -0.10 -0.04 6.85 6.85 1t3iB1 LEU 32 H -0.28 0.57 0.36 -0.55 8.37 8.47 1t3iB1 LEU 32 HA -0.17 0.22 0.97 -0.75 4.35 4.61 1t3iB1 LEU 32 HB2 -0.32 0.15 0.17 -0.04 1.64 1.60 1t3iB1 LEU 32 HB3 -0.29 -0.16 0.19 -0.04 1.64 1.34 1t3iB1 LEU 32 HG -0.12 0.04 -0.36 -0.04 1.64 1.15 1t3iB1 LEU 32 HD13 -0.39 0.00 -0.11 -0.04 0.93 0.39 1t3iB1 LEU 32 HD23 -0.05 0.03 -0.21 -0.04 0.89 0.62 1t3iB1 ASP 33 H -1.04 0.14 -0.19 -0.55 8.40 6.76 1t3iB1 ASP 33 HA -0.24 0.12 0.90 -0.75 4.63 4.65 1t3iB1 ASP 33 HB2 -0.34 0.10 -0.29 -0.04 2.71 2.14 1t3iB1 ASP 33 HB3 -0.54 0.03 0.05 -0.04 2.70 2.20 1t3iB1 ASN 34 H -0.16 0.51 -0.08 -0.55 8.53 8.26 1t3iB1 ASN 34 HA 0.22 0.38 0.43 -0.75 4.76 5.03 1t3iB1 ASN 34 HB2 -0.03 0.11 -0.35 -0.04 2.88 2.57 1t3iB1 ASN 34 HB3 -0.06 0.02 -0.11 -0.04 2.79 2.59 1t3iB1 ASN 34 HD21 0.23 0.12 0.12 -0.04 7.03 7.46 1t3iB1 ASN 34 HD22 0.00 0.31 0.21 -0.04 7.74 8.23 1t3iB1 ALA 35 H -0.07 0.06 -0.31 -0.55 8.40 7.53 1t3iB1 ALA 35 HA -0.01 0.13 0.36 -0.75 4.34 4.08 1t3iB1 ALA 35 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.28 1t3iB1 ALA 36 H 0.01 0.20 -0.51 -0.55 8.40 7.55 1t3iB1 ALA 36 HA 0.09 0.01 0.53 -0.75 4.34 4.22 1t3iB1 ALA 36 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1t3iB1 THR 37 H 0.16 0.44 0.05 -0.55 8.28 8.39 1t3iB1 THR 37 HA 0.26 0.01 0.24 -0.75 4.39 4.14 1t3iB1 THR 37 HB 0.19 0.04 -0.20 -0.04 4.32 4.30 1t3iB1 THR 37 HG23 0.16 -0.01 -0.21 -0.04 1.22 1.12 1t3iB1 SER 38 H 0.17 0.51 0.30 -0.55 8.46 8.90 1t3iB1 SER 38 HA 0.28 0.09 0.89 -0.75 4.49 5.01 1t3iB1 SER 38 HB2 0.40 -0.04 0.12 -0.04 3.95 4.38 1t3iB1 SER 38 HB3 0.03 0.18 0.07 -0.04 3.93 4.17 1t3iB1 GLN 39 H 0.30 0.06 0.15 -0.55 8.47 8.44 1t3iB1 GLN 39 HA -0.01 0.15 0.67 -0.75 4.36 4.41 1t3iB1 GLN 39 HB2 -0.48 -0.02 0.02 -0.04 2.15 1.62 1t3iB1 GLN 39 HB3 -0.13 -0.03 0.05 -0.04 2.02 1.88 1t3iB1 GLN 39 HG2 -0.42 -0.02 -0.05 -0.04 2.40 1.87 1t3iB1 GLN 39 HG3 -0.52 0.01 -0.07 -0.04 2.39 1.77 1t3iB1 GLN 39 HE21 -0.56 0.02 -0.14 -0.04 6.97 6.25 1t3iB1 GLN 39 HE22 -2.23 -0.03 -0.13 -0.04 7.69 5.26 1t3iB1 LYS 40 H 0.07 0.10 0.13 -0.55 8.42 8.17 1t3iB1 LYS 40 HA 0.14 0.30 1.02 -0.75 4.32 5.03 1t3iB1 LYS 40 HB2 -0.03 -0.08 -0.03 -0.04 1.87 1.69 1t3iB1 LYS 40 HB3 -0.02 0.13 -0.00 -0.04 1.79 1.86 1t3iB1 LYS 40 HG2 0.03 -0.09 -0.03 -0.04 1.46 1.34 1t3iB1 LYS 40 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1t3iB1 LYS 40 HD2 0.07 0.09 -0.67 -0.04 1.69 1.14 1t3iB1 LYS 40 HD3 0.12 -0.02 -0.89 -0.04 1.68 0.84 1t3iB1 LYS 40 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 1t3iB1 LYS 40 HE3 0.07 -0.15 -0.17 -0.04 2.99 2.70 1t3iB1 PRO 41 HA -1.06 0.35 0.54 -0.51 4.44 3.76 1t3iB1 PRO 41 HB2 -0.91 -0.07 0.10 -0.04 2.28 1.36 1t3iB1 PRO 41 HB3 -1.61 0.08 0.04 -0.04 2.02 0.49 1t3iB1 PRO 41 HG2 -0.50 -0.21 0.12 -0.04 2.03 1.39 1t3iB1 PRO 41 HG3 -1.12 0.12 0.09 -0.04 2.03 1.08 1t3iB1 PRO 41 HD2 -0.14 0.26 0.33 -0.04 3.68 4.09 1t3iB1 PRO 41 HD3 -0.05 0.20 0.20 -0.04 3.65 3.95 1t3iB1 ARG 42 H -0.31 0.66 0.40 -0.55 8.46 8.66 1t3iB1 ARG 42 HA -0.11 0.02 0.44 -0.75 4.34 3.93 1t3iB1 ARG 42 HB2 -0.09 -0.01 0.18 -0.04 1.90 1.94 1t3iB1 ARG 42 HB3 -0.06 -0.03 0.07 -0.04 1.80 1.75 1t3iB1 ARG 42 HG2 -0.07 -0.05 0.12 -0.04 1.67 1.63 1t3iB1 ARG 42 HG3 -0.12 0.31 0.23 -0.04 1.67 2.05 1t3iB1 ARG 42 HD2 -0.04 -0.01 0.07 -0.04 3.22 3.20 1t3iB1 ARG 42 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.15 1t3iB1 ALA 43 H -0.16 0.13 -0.21 -0.55 8.40 7.61 1t3iB1 ALA 43 HA -0.03 0.06 0.36 -0.75 4.34 3.97 1t3iB1 ALA 43 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1t3iB1 VAL 44 H -0.16 0.35 -0.29 -0.55 8.24 7.59 1t3iB1 VAL 44 HA -0.04 0.07 0.55 -0.75 4.13 3.96 1t3iB1 VAL 44 HB -0.10 0.12 0.17 -0.04 2.12 2.26 1t3iB1 VAL 44 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1t3iB1 VAL 44 HG23 -0.08 0.06 -0.00 -0.04 0.95 0.89 1t3iB1 LEU 45 H -0.07 0.40 -0.01 -0.55 8.37 8.14 1t3iB1 LEU 45 HA 0.01 0.01 0.41 -0.75 4.35 4.02 1t3iB1 LEU 45 HB2 -0.04 0.06 0.10 -0.04 1.64 1.73 1t3iB1 LEU 45 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.61 1t3iB1 LEU 45 HG -0.06 0.12 -0.09 -0.04 1.64 1.56 1t3iB1 LEU 45 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 1t3iB1 LEU 45 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1t3iB1 GLU 46 H -0.02 0.80 -0.10 -0.55 8.60 8.73 1t3iB1 GLU 46 HA 0.04 0.02 0.47 -0.75 4.29 4.06 1t3iB1 GLU 46 HB2 -0.00 0.08 0.05 -0.04 2.09 2.18 1t3iB1 GLU 46 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1t3iB1 GLU 46 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1t3iB1 GLU 46 HG3 -0.02 0.23 0.10 -0.04 2.34 2.61 1t3iB1 LYS 47 H 0.01 0.37 -0.34 -0.55 8.42 7.89 1t3iB1 LYS 47 HA 0.05 0.02 0.39 -0.75 4.32 4.02 1t3iB1 LYS 47 HB2 -0.00 0.24 0.24 -0.04 1.87 2.30 1t3iB1 LYS 47 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 1t3iB1 LYS 47 HG2 -0.01 0.07 -0.04 -0.04 1.46 1.43 1t3iB1 LYS 47 HG3 0.01 -0.08 -0.14 -0.04 1.46 1.20 1t3iB1 LYS 47 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1t3iB1 LYS 47 HD3 -0.02 0.03 0.03 -0.04 1.68 1.69 1t3iB1 LYS 47 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1t3iB1 LYS 47 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1t3iB1 LEU 48 H 0.04 0.46 -0.17 -0.55 8.37 8.15 1t3iB1 LEU 48 HA 0.01 0.00 0.40 -0.75 4.35 4.02 1t3iB1 LEU 48 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1t3iB1 LEU 48 HB3 0.09 0.11 0.12 -0.04 1.64 1.93 1t3iB1 LEU 48 HG 0.25 -0.04 -0.08 -0.04 1.64 1.73 1t3iB1 LEU 48 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1t3iB1 LEU 48 HD23 0.09 0.00 -0.03 -0.04 0.89 0.92 1t3iB1 MET 49 H 0.09 0.59 -0.08 -0.55 8.47 8.53 1t3iB1 MET 49 HA 0.18 -0.01 0.39 -0.75 4.52 4.33 1t3iB1 MET 49 HB2 0.07 0.13 0.15 -0.04 2.15 2.47 1t3iB1 MET 49 HB3 0.08 0.06 0.09 -0.04 2.03 2.21 1t3iB1 MET 49 HG2 0.05 0.00 -0.01 -0.04 2.63 2.63 1t3iB1 MET 49 HG3 0.06 -0.01 -0.03 -0.04 2.56 2.53 1t3iB1 MET 49 HE3 0.10 -0.00 -0.05 -0.04 2.10 2.11 1t3iB1 HIS 50 H 0.17 0.74 -0.15 -0.55 8.41 8.63 1t3iB1 HIS 50 HA 0.03 0.02 0.37 -0.75 4.63 4.29 1t3iB1 HIS 50 HB2 0.02 0.05 0.10 -0.04 3.26 3.41 1t3iB1 HIS 50 HB3 0.04 0.08 0.13 -0.04 3.20 3.41 1t3iB1 HIS 50 HD2 0.04 -0.00 -0.22 -0.04 6.97 6.74 1t3iB1 HIS 50 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1t3iB1 TYR 51 H 0.20 0.53 -0.21 -0.55 8.29 8.26 1t3iB1 TYR 51 HA -0.03 -0.02 0.45 -0.75 4.56 4.20 1t3iB1 TYR 51 HB2 -0.06 0.08 0.13 -0.04 3.06 3.17 1t3iB1 TYR 51 HB3 -0.24 0.15 0.21 -0.04 2.98 3.06 1t3iB1 TYR 51 HD2 -0.54 0.06 -0.08 -0.04 7.15 6.55 1t3iB1 TYR 51 HE2 -0.15 0.02 -0.05 -0.04 6.85 6.63 1t3iB1 TYR 52 H 0.09 0.51 -0.05 -0.55 8.29 8.29 1t3iB1 TYR 52 HA -0.13 -0.04 0.45 -0.75 4.56 4.10 1t3iB1 TYR 52 HB2 0.04 0.11 0.13 -0.04 3.06 3.30 1t3iB1 TYR 52 HB3 0.01 0.00 0.02 -0.04 2.98 2.97 1t3iB1 TYR 52 HD2 0.08 0.06 0.00 -0.04 7.15 7.25 1t3iB1 TYR 52 HE2 0.11 -0.02 -0.02 -0.04 6.85 6.88 1t3iB1 GLU 53 H -0.01 0.45 -0.27 -0.55 8.60 8.23 1t3iB1 GLU 53 HA -0.03 0.09 0.67 -0.75 4.29 4.27 1t3iB1 GLU 53 HB2 -0.07 0.10 0.10 -0.04 2.09 2.18 1t3iB1 GLU 53 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.92 1t3iB1 GLU 53 HG2 0.00 -0.03 0.02 -0.04 2.34 2.28 1t3iB1 GLU 53 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 1t3iB1 ASN 54 H -0.24 0.20 -0.22 -0.55 8.53 7.73 1t3iB1 ASN 54 HA -0.15 0.21 1.10 -0.75 4.76 5.17 1t3iB1 ASN 54 HB2 -0.54 0.10 0.09 -0.04 2.88 2.49 1t3iB1 ASN 54 HB3 -0.21 -0.08 -0.02 -0.04 2.79 2.44 1t3iB1 ASN 54 HD21 -0.29 -0.06 -0.08 -0.04 7.03 6.56 1t3iB1 ASN 54 HD22 -0.77 0.36 0.10 -0.04 7.74 7.39 1t3iB1 ASP 55 H -0.36 0.40 0.31 -0.55 8.40 8.20 1t3iB1 ASP 55 HA -0.15 0.23 1.08 -0.75 4.63 5.05 1t3iB1 ASP 55 HB2 -0.27 -0.02 0.02 -0.04 2.71 2.40 1t3iB1 ASP 55 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 1t3iB1 ASN 56 H -0.53 0.32 0.06 -0.55 8.53 7.83 1t3iB1 ASN 56 HA -0.64 -0.09 0.32 -0.75 4.76 3.60 1t3iB1 ASN 56 HB2 -0.19 -0.01 0.10 -0.04 2.88 2.74 1t3iB1 ASN 56 HB3 -0.07 0.07 0.11 -0.04 2.79 2.85 1t3iB1 ASN 56 HD21 0.11 -0.05 -0.11 -0.04 7.03 6.94 1t3iB1 ASN 56 HD22 0.05 0.04 -0.09 -0.04 7.74 7.71 1t3iB1 ALA 57 H 0.10 0.28 0.25 -0.55 8.40 8.48 1t3iB1 ALA 57 HA 0.07 0.02 0.44 -0.75 4.34 4.13 1t3iB1 ALA 57 HB3 0.13 0.05 -0.19 -0.04 1.41 1.36 1t3iB1 ASN 58 H 0.07 0.10 0.13 -0.55 8.53 8.28 1t3iB1 ASN 58 HA 0.01 0.02 0.50 -0.75 4.76 4.53 1t3iB1 ASN 58 HB2 0.03 -0.01 0.13 -0.04 2.88 2.98 1t3iB1 ASN 58 HB3 0.00 0.06 0.04 -0.04 2.79 2.86 1t3iB1 ASN 58 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1t3iB1 ASN 58 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1t3iB1 VAL 59 H -0.06 0.05 0.10 -0.55 8.24 7.78 1t3iB1 VAL 59 HA -0.03 0.29 0.69 -0.75 4.13 4.33 1t3iB1 VAL 59 HB -0.03 0.04 0.07 -0.04 2.12 2.15 1t3iB1 VAL 59 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 1t3iB1 VAL 59 HG23 -0.29 -0.00 0.07 -0.04 0.95 0.69 1t3iB1 ALA 63 HA -0.19 -0.06 0.71 -0.75 4.34 4.04 1t3iB1 ALA 63 HB3 -0.06 -0.00 -0.13 -0.04 1.41 1.18 1t3iB1 HIS 64 H -0.35 0.07 0.13 -0.55 8.41 7.71 1t3iB1 HIS 64 HA -0.00 0.14 0.50 -0.75 4.63 4.52 1t3iB1 HIS 64 HB2 -0.01 -0.06 0.15 -0.04 3.26 3.31 1t3iB1 HIS 64 HB3 -0.00 0.09 0.15 -0.04 3.20 3.39 1t3iB1 HIS 64 HD2 -0.01 0.08 0.06 -0.04 6.97 7.06 1t3iB1 HIS 64 HE1 -0.01 0.07 0.01 -0.04 7.75 7.77 1t3iB1 GLN 65 H 0.11 0.16 0.18 -0.55 8.47 8.38 1t3iB1 GLN 65 HA 0.04 0.10 0.38 -0.75 4.36 4.12 1t3iB1 LEU 66 H 0.20 0.10 -0.07 -0.55 8.37 8.05 1t3iB1 LEU 66 HA 0.04 0.08 0.44 -0.75 4.35 4.16 1t3iB1 LEU 66 HB2 0.17 -0.11 0.07 -0.04 1.64 1.73 1t3iB1 LEU 66 HB3 0.09 0.13 -0.20 -0.04 1.64 1.63 1t3iB1 LEU 66 HG -0.04 0.10 0.01 -0.04 1.64 1.67 1t3iB1 LEU 66 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1t3iB1 LEU 66 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 1t3iB1 SER 67 H -0.01 0.08 -0.28 -0.55 8.46 7.70 1t3iB1 SER 67 HA -0.05 0.10 0.36 -0.75 4.49 4.14 1t3iB1 SER 67 HB2 -0.86 -0.15 0.12 -0.04 3.95 3.02 1t3iB1 SER 67 HB3 -0.45 0.13 0.08 -0.04 3.93 3.65 1t3iB1 VAL 68 H -0.05 0.47 -0.22 -0.55 8.24 7.89 1t3iB1 VAL 68 HA -0.01 0.02 0.38 -0.75 4.13 3.76 1t3iB1 VAL 68 HB 0.01 0.12 0.13 -0.04 2.12 2.34 1t3iB1 VAL 68 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1t3iB1 VAL 68 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.82 1t3iB1 ARG 69 H 0.03 0.57 -0.04 -0.55 8.46 8.46 1t3iB1 ARG 69 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 1t3iB1 ARG 69 HB2 0.03 0.12 0.20 -0.04 1.90 2.21 1t3iB1 ARG 69 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1t3iB1 ARG 69 HG2 0.05 -0.03 0.01 -0.04 1.67 1.66 1t3iB1 ARG 69 HG3 0.03 -0.04 0.01 -0.04 1.67 1.64 1t3iB1 ARG 69 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1t3iB1 ARG 69 HD3 0.03 0.02 -0.10 -0.04 3.22 3.12 1t3iB1 ALA 70 H 0.06 0.75 -0.09 -0.55 8.40 8.58 1t3iB1 ALA 70 HA 0.29 -0.05 0.42 -0.75 4.34 4.24 1t3iB1 ALA 70 HB3 0.16 0.09 0.05 -0.04 1.41 1.67 1t3iB1 THR 71 H 0.05 0.78 -0.10 -0.55 8.28 8.47 1t3iB1 THR 71 HA 0.11 -0.09 0.42 -0.75 4.39 4.08 1t3iB1 THR 71 HB 0.03 0.10 0.18 -0.04 4.32 4.59 1t3iB1 THR 71 HG23 0.06 -0.04 -0.05 -0.04 1.22 1.16 1t3iB1 ASP 72 H 0.06 0.71 -0.09 -0.55 8.40 8.54 1t3iB1 ASP 72 HA 0.06 -0.00 0.42 -0.75 4.63 4.35 1t3iB1 ASP 72 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 1t3iB1 ASP 72 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 1t3iB1 ALA 73 H 0.10 0.50 -0.22 -0.55 8.40 8.24 1t3iB1 ALA 73 HA 0.05 0.02 0.44 -0.75 4.34 4.10 1t3iB1 ALA 73 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 1t3iB1 TYR 74 H 0.18 0.63 -0.07 -0.55 8.29 8.49 1t3iB1 TYR 74 HA -0.05 -0.01 0.42 -0.75 4.56 4.16 1t3iB1 TYR 74 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.06 1t3iB1 TYR 74 HB3 0.02 0.10 0.16 -0.04 2.98 3.22 1t3iB1 TYR 74 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 1t3iB1 TYR 74 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1t3iB1 GLU 75 H 0.14 0.70 -0.06 -0.55 8.60 8.84 1t3iB1 GLU 75 HA -0.02 -0.00 0.46 -0.75 4.29 3.96 1t3iB1 GLU 75 HB2 0.07 0.14 0.14 -0.04 2.09 2.39 1t3iB1 GLU 75 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 1t3iB1 GLU 75 HG2 0.18 -0.06 0.06 -0.04 2.34 2.47 1t3iB1 GLU 75 HG3 0.21 0.10 0.12 -0.04 2.34 2.72 1t3iB1 ALA 76 H 0.01 0.42 -0.40 -0.55 8.40 7.88 1t3iB1 ALA 76 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1t3iB1 ALA 76 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1t3iB1 VAL 77 H -0.09 0.42 -0.40 -0.55 8.24 7.62 1t3iB1 VAL 77 HA -0.05 0.04 0.43 -0.75 4.13 3.80 1t3iB1 VAL 77 HB -0.18 0.12 0.08 -0.04 2.12 2.10 1t3iB1 VAL 77 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.71 1t3iB1 VAL 77 HG23 -0.11 0.03 -0.06 -0.04 0.95 0.77 1t3iB1 ARG 78 H -0.03 0.34 -0.13 -0.55 8.46 8.09 1t3iB1 ARG 78 HA 0.00 0.01 0.32 -0.75 4.34 3.91 1t3iB1 ARG 78 HB2 -0.06 0.08 0.15 -0.04 1.90 2.02 1t3iB1 ARG 78 HB3 -0.06 0.02 0.05 -0.04 1.80 1.77 1t3iB1 ARG 78 HG2 -0.14 -0.07 0.12 -0.04 1.67 1.54 1t3iB1 ARG 78 HG3 -0.36 -0.06 0.06 -0.04 1.67 1.28 1t3iB1 ARG 78 HD2 -0.12 -0.09 -0.03 -0.04 3.22 2.95 1t3iB1 ARG 78 HD3 -0.22 0.25 0.14 -0.04 3.22 3.35 1t3iB1 ASN 79 H -0.02 0.31 -0.22 -0.55 8.53 8.05 1t3iB1 ASN 79 HA -0.02 0.02 0.52 -0.75 4.76 4.52 1t3iB1 ASN 79 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 1t3iB1 ASN 79 HB3 -0.01 0.11 -0.00 -0.04 2.79 2.85 1t3iB1 ASN 79 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 1t3iB1 ASN 79 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.68 1t3iB1 LYS 80 H -0.02 0.36 -0.25 -0.55 8.42 7.95 1t3iB1 LYS 80 HA 0.00 0.05 0.47 -0.75 4.32 4.10 1t3iB1 LYS 80 HB2 -0.04 0.16 0.21 -0.04 1.87 2.17 1t3iB1 LYS 80 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.72 1t3iB1 LYS 80 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.41 1t3iB1 LYS 80 HG3 -0.02 0.20 0.11 -0.04 1.46 1.71 1t3iB1 LYS 80 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 1t3iB1 LYS 80 HD3 -0.02 0.07 0.03 -0.04 1.68 1.72 1t3iB1 LYS 80 HE2 -0.01 0.06 -0.12 -0.04 2.99 2.87 1t3iB1 LYS 80 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1t3iB1 VAL 81 H -0.05 0.48 -0.14 -0.55 8.24 7.98 1t3iB1 VAL 81 HA -0.10 0.05 0.38 -0.75 4.13 3.70 1t3iB1 VAL 81 HB -0.17 0.12 0.06 -0.04 2.12 2.09 1t3iB1 VAL 81 HG13 -0.82 -0.02 -0.21 -0.04 0.97 -0.12 1t3iB1 VAL 81 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.74 1t3iB1 ALA 82 H -0.06 0.56 -0.10 -0.55 8.40 8.26 1t3iB1 ALA 82 HA -0.03 -0.04 0.29 -0.75 4.34 3.80 1t3iB1 ALA 82 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 1t3iB1 LYS 83 H 0.00 0.63 -0.23 -0.55 8.42 8.28 1t3iB1 LYS 83 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1t3iB1 PHE 84 H 0.14 0.44 -0.29 -0.55 8.34 8.08 1t3iB1 PHE 84 HA -0.02 0.01 0.41 -0.75 4.62 4.27 1t3iB1 PHE 84 HB2 -0.02 0.10 0.14 -0.04 3.15 3.33 1t3iB1 PHE 84 HB3 -0.06 0.09 0.13 -0.04 3.06 3.18 1t3iB1 PHE 84 HD2 0.05 -0.01 -0.05 -0.04 7.28 7.23 1t3iB1 PHE 84 HE2 0.10 -0.05 -0.03 -0.04 7.38 7.36 1t3iB1 PHE 84 HZ 0.11 0.17 0.02 -0.04 7.32 7.58 1t3iB1 ILE 85 H 0.03 0.37 -0.30 -0.55 8.25 7.80 1t3iB1 ILE 85 HA -0.16 0.30 0.86 -0.75 4.18 4.43 1t3iB1 ILE 85 HB -0.07 -0.17 0.01 -0.04 1.89 1.62 1t3iB1 ILE 85 HG12 -0.03 0.28 -0.01 -0.04 1.49 1.69 1t3iB1 ILE 85 HG13 -0.17 -0.07 -0.34 -0.04 1.21 0.59 1t3iB1 ILE 85 HG23 0.27 0.02 -0.15 -0.04 0.93 1.02 1t3iB1 ILE 85 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1t3iB1 ASN 86 H -0.06 0.34 -0.32 -0.55 8.53 7.95 1t3iB1 ASN 86 HA -0.06 0.12 0.34 -0.75 4.76 4.41 1t3iB1 ASN 86 HB2 -0.08 0.12 -0.03 -0.04 2.88 2.84 1t3iB1 ASN 86 HB3 -0.10 -0.20 0.20 -0.04 2.79 2.65 1t3iB1 ASN 86 HD21 -0.04 0.04 0.01 -0.04 7.03 7.00 1t3iB1 ASN 86 HD22 -0.06 -0.22 0.07 -0.04 7.74 7.49 1t3iB1 ALA 87 H -0.07 0.60 -0.02 -0.55 8.40 8.36 1t3iB1 ALA 87 HA -0.11 0.01 0.44 -0.75 4.34 3.93 1t3iB1 ALA 87 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 1t3iB1 ARG 88 H 0.08 0.08 0.12 -0.55 8.46 8.19 1t3iB1 ARG 88 HA 0.00 0.15 0.40 -0.75 4.34 4.13 1t3iB1 ARG 88 HB2 0.04 -0.09 0.13 -0.04 1.90 1.93 1t3iB1 ARG 88 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 1t3iB1 ARG 88 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 1t3iB1 ARG 88 HG3 0.03 -0.02 0.08 -0.04 1.67 1.71 1t3iB1 ARG 88 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1t3iB1 ARG 88 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1t3iB1 SER 89 H 0.06 0.09 -0.08 -0.55 8.46 7.98 1t3iB1 SER 89 HA 0.01 0.32 0.75 -0.75 4.49 4.81 1t3iB1 SER 89 HB2 0.01 0.16 -0.10 -0.04 3.95 3.98 1t3iB1 SER 89 HB3 0.02 -0.07 -0.01 -0.04 3.93 3.83 1t3iB1 PRO 90 HA -0.03 0.10 0.44 -0.51 4.44 4.45 1t3iB1 PRO 90 HB2 -0.04 0.05 -0.05 -0.04 2.28 2.20 1t3iB1 PRO 90 HB3 -0.03 0.01 -0.10 -0.04 2.02 1.87 1t3iB1 PRO 90 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 1t3iB1 PRO 90 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1t3iB1 PRO 90 HD2 0.00 0.14 0.23 -0.04 3.68 4.00 1t3iB1 PRO 90 HD3 -0.00 0.19 0.09 -0.04 3.65 3.89 1t3iB1 ARG 91 H -0.01 0.07 -0.44 -0.55 8.46 7.52 1t3iB1 ARG 91 HA -0.07 0.16 0.33 -0.75 4.34 4.01 1t3iB1 ARG 91 HB2 -0.00 -0.06 -0.06 -0.04 1.90 1.74 1t3iB1 ARG 91 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.72 1t3iB1 ARG 91 HG2 -0.02 0.13 -0.08 -0.04 1.67 1.66 1t3iB1 ARG 91 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 1t3iB1 ARG 91 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1t3iB1 ARG 91 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1t3iB1 GLU 92 H 0.01 0.35 -0.58 -0.55 8.60 7.83 1t3iB1 GLU 92 HA -0.04 0.21 0.68 -0.75 4.29 4.38 1t3iB1 GLU 92 HB2 0.14 0.07 0.10 -0.04 2.09 2.35 1t3iB1 GLU 92 HB3 -0.13 0.06 0.19 -0.04 1.99 2.07 1t3iB1 GLU 92 HG2 -0.05 0.04 0.08 -0.04 2.34 2.37 1t3iB1 GLU 92 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 1t3iB1 ILE 93 H -0.05 0.42 -0.34 -0.55 8.25 7.73 1t3iB1 ILE 93 HA 0.06 0.23 0.97 -0.75 4.18 4.69 1t3iB1 ILE 93 HB -0.17 0.11 0.17 -0.04 1.89 1.95 1t3iB1 ILE 93 HG12 0.00 -0.07 -0.09 -0.04 1.49 1.29 1t3iB1 ILE 93 HG13 -0.10 -0.00 -0.06 -0.04 1.21 1.01 1t3iB1 ILE 93 HG23 -0.23 -0.03 -0.20 -0.04 0.93 0.43 1t3iB1 ILE 93 HD13 0.05 0.02 -0.20 -0.04 0.88 0.71 1t3iB1 VAL 94 H 0.05 0.70 0.33 -0.55 8.24 8.77 1t3iB1 VAL 94 HA -0.12 0.18 0.90 -0.75 4.13 4.34 1t3iB1 VAL 94 HB 0.01 -0.11 0.10 -0.04 2.12 2.07 1t3iB1 VAL 94 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1t3iB1 VAL 94 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1t3iB1 TYR 95 H -0.08 0.19 0.11 -0.55 8.29 7.95 1t3iB1 TYR 95 HA 0.16 0.16 0.80 -0.75 4.56 4.92 1t3iB1 TYR 95 HB2 0.13 -0.00 0.10 -0.04 3.06 3.25 1t3iB1 TYR 95 HB3 0.12 0.03 0.08 -0.04 2.98 3.17 1t3iB1 TYR 95 HD2 0.14 0.04 -0.03 -0.04 7.15 7.26 1t3iB1 TYR 95 HE2 -0.26 0.01 -0.08 -0.04 6.85 6.48 1t3iB1 THR 96 H 0.24 0.52 0.18 -0.55 8.28 8.68 1t3iB1 THR 96 HA 0.11 0.26 0.71 -0.75 4.39 4.72 1t3iB1 THR 96 HB 0.06 -0.20 0.05 -0.04 4.32 4.18 1t3iB1 THR 96 HG23 0.05 0.05 -0.34 -0.04 1.22 0.94 1t3iB1 ARG 97 H 0.08 0.13 0.11 -0.55 8.46 8.23 1t3iB1 ARG 97 HA 0.08 0.40 0.40 -0.75 4.34 4.48 1t3iB1 ARG 97 HB2 0.09 0.09 0.10 -0.04 1.90 2.14 1t3iB1 ARG 97 HB3 0.07 -0.12 0.05 -0.04 1.80 1.76 1t3iB1 ARG 97 HG2 0.06 -0.13 0.00 -0.04 1.67 1.56 1t3iB1 ARG 97 HG3 0.06 0.11 0.05 -0.04 1.67 1.86 1t3iB1 ARG 97 HD2 0.05 -0.09 -0.08 -0.04 3.22 3.06 1t3iB1 ARG 97 HD3 0.05 0.07 -0.01 -0.04 3.22 3.28 1t3iB1 ASN 98 H 0.06 0.14 0.02 -0.55 8.53 8.20 1t3iB1 ASN 98 HA 0.07 0.20 0.35 -0.75 4.76 4.63 1t3iB1 ASN 98 HB2 0.09 -0.11 0.15 -0.04 2.88 2.96 1t3iB1 ASN 98 HB3 0.11 0.21 -0.05 -0.04 2.79 3.02 1t3iB1 ASN 98 HD21 0.06 0.09 -0.06 -0.04 7.03 7.07 1t3iB1 ASN 98 HD22 0.06 0.11 -0.07 -0.04 7.74 7.79 1t3iB1 ALA 99 H -0.01 0.19 0.07 -0.55 8.40 8.11 1t3iB1 ALA 99 HA -0.07 0.18 0.36 -0.75 4.34 4.06 1t3iB1 ALA 99 HB3 -0.09 0.00 -0.16 -0.04 1.41 1.12 1t3iB1 THR 100 H 0.01 0.08 -0.23 -0.55 8.28 7.59 1t3iB1 THR 100 HA -0.01 0.11 0.35 -0.75 4.39 4.09 1t3iB1 THR 100 HB 0.05 -0.02 0.02 -0.04 4.32 4.33 1t3iB1 THR 100 HG23 0.05 0.04 -0.07 -0.04 1.22 1.19 1t3iB1 GLU 101 H 0.03 0.03 -0.27 -0.55 8.60 7.85 1t3iB1 GLU 101 HA 0.05 0.12 0.38 -0.75 4.29 4.09 1t3iB1 GLU 101 HB2 0.07 0.03 0.10 -0.04 2.09 2.24 1t3iB1 GLU 101 HB3 0.04 -0.11 0.15 -0.04 1.99 2.03 1t3iB1 GLU 101 HG2 0.01 0.09 -0.30 -0.04 2.34 2.09 1t3iB1 GLU 101 HG3 0.04 0.06 0.03 -0.04 2.34 2.42 1t3iB1 ALA 102 H -0.01 0.28 -0.26 -0.55 8.40 7.87 1t3iB1 ALA 102 HA -0.04 0.10 0.33 -0.75 4.34 3.97 1t3iB1 ALA 102 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 1t3iB1 ILE 103 H -0.06 0.46 -0.17 -0.55 8.25 7.93 1t3iB1 ILE 103 HA -0.10 0.03 0.42 -0.75 4.18 3.77 1t3iB1 ILE 103 HB -0.09 0.12 0.15 -0.04 1.89 2.02 1t3iB1 ILE 103 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.38 1t3iB1 ILE 103 HG13 -0.02 0.15 0.00 -0.04 1.21 1.29 1t3iB1 ILE 103 HG23 -0.16 0.01 -0.07 -0.04 0.93 0.67 1t3iB1 ILE 103 HD13 0.05 -0.05 -0.22 -0.04 0.88 0.61 1t3iB1 ASN 104 H -0.10 0.49 -0.09 -0.55 8.53 8.28 1t3iB1 ASN 104 HA -0.27 -0.00 0.41 -0.75 4.76 4.14 1t3iB1 ASN 104 HB2 0.05 0.06 0.18 -0.04 2.88 3.13 1t3iB1 ASN 104 HB3 0.20 0.03 -0.01 -0.04 2.79 2.96 1t3iB1 ASN 104 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 1t3iB1 ASN 104 HD22 -0.00 0.32 -0.01 -0.04 7.74 8.01 1t3iB1 LEU 105 H -0.15 0.50 -0.26 -0.55 8.37 7.91 1t3iB1 LEU 105 HA -1.00 0.03 0.39 -0.75 4.35 3.02 1t3iB1 LEU 105 HB2 -0.07 -0.00 0.10 -0.04 1.64 1.63 1t3iB1 LEU 105 HB3 -0.20 0.12 0.14 -0.04 1.64 1.66 1t3iB1 LEU 105 HG -0.03 -0.03 0.04 -0.04 1.64 1.59 1t3iB1 LEU 105 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1t3iB1 LEU 105 HD23 -0.45 -0.00 -0.31 -0.04 0.89 0.09 1t3iB1 VAL 106 H -0.29 0.39 -0.16 -0.55 8.24 7.63 1t3iB1 VAL 106 HA -0.31 0.07 0.39 -0.75 4.13 3.52 1t3iB1 VAL 106 HB -0.32 0.07 0.10 -0.04 2.12 1.94 1t3iB1 VAL 106 HG13 -1.22 -0.01 -0.12 -0.04 0.97 -0.42 1t3iB1 VAL 106 HG23 -0.57 0.05 0.02 -0.04 0.95 0.41 1t3iB1 ALA 107 H -0.41 0.54 -0.18 -0.55 8.40 7.80 1t3iB1 ALA 107 HA -0.14 -0.03 0.35 -0.75 4.34 3.76 1t3iB1 ALA 107 HB3 -0.94 0.01 0.00 -0.04 1.41 0.44 1t3iB1 TYR 108 H -0.28 0.67 -0.10 -0.55 8.29 8.03 1t3iB1 TYR 108 HA -0.11 0.04 0.54 -0.75 4.56 4.28 1t3iB1 TYR 108 HB2 -0.89 0.07 0.13 -0.04 3.06 2.33 1t3iB1 TYR 108 HB3 -0.17 0.05 -0.05 -0.04 2.98 2.77 1t3iB1 TYR 108 HD2 -0.05 0.09 0.00 -0.04 7.15 7.15 1t3iB1 TYR 108 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.78 1t3iB1 SER 109 H -0.21 0.61 0.01 -0.55 8.46 8.33 1t3iB1 SER 109 HA 0.12 0.16 0.48 -0.75 4.49 4.49 1t3iB1 SER 109 HB2 0.09 -0.08 0.01 -0.04 3.95 3.93 1t3iB1 SER 109 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1t3iB1 TRP 110 H 0.15 0.30 0.03 -0.55 7.97 7.91 1t3iB1 TRP 110 HA 0.09 0.21 0.68 -0.75 4.62 4.83 1t3iB1 TRP 110 HB2 0.08 -0.04 0.04 -0.04 3.23 3.27 1t3iB1 TRP 110 HB3 -0.14 0.02 0.13 -0.04 3.23 3.19 1t3iB1 TRP 110 HD1 0.28 0.05 -0.05 -0.04 7.22 7.46 1t3iB1 TRP 110 HE1 0.20 0.02 -0.04 -0.04 10.20 10.34 1t3iB1 TRP 110 HE3 0.00 -0.02 -0.25 -0.04 7.59 7.28 1t3iB1 TRP 110 HZ2 0.15 0.06 -0.01 -0.04 7.44 7.61 1t3iB1 TRP 110 HZ3 -0.00 -0.07 -0.17 -0.04 7.13 6.85 1t3iB1 TRP 110 HH2 0.09 0.18 -0.10 -0.04 7.19 7.33 1t3iB1 GLY 111 H 0.32 0.49 0.11 -0.55 8.43 8.80 1t3iB1 GLY 111 HA2 0.17 -0.04 0.29 -0.51 4.01 3.93 1t3iB1 GLY 111 HA3 0.28 0.03 0.36 -0.51 4.01 4.18 1t3iB1 MET 112 H -0.04 0.44 -0.08 -0.55 8.47 8.25 1t3iB1 MET 112 HA -0.05 0.00 0.40 -0.75 4.52 4.12 1t3iB1 MET 112 HB2 0.02 0.33 0.09 -0.04 2.15 2.55 1t3iB1 MET 112 HB3 0.02 -0.04 0.06 -0.04 2.03 2.03 1t3iB1 MET 112 HG2 -0.21 0.10 0.08 -0.04 2.63 2.56 1t3iB1 MET 112 HG3 -0.02 -0.06 0.04 -0.04 2.56 2.49 1t3iB1 MET 112 HE3 -0.24 0.00 -0.17 -0.04 2.10 1.66 1t3iB1 ASN 113 H -0.12 0.20 -0.68 -0.55 8.53 7.38 1t3iB1 ASN 113 HA -0.08 0.17 0.93 -0.75 4.76 5.03 1t3iB1 ASN 113 HB2 -0.09 0.18 0.09 -0.04 2.88 3.03 1t3iB1 ASN 113 HB3 -0.06 -0.08 0.13 -0.04 2.79 2.74 1t3iB1 ASN 113 HD21 0.09 -0.10 0.04 -0.04 7.03 7.02 1t3iB1 ASN 113 HD22 0.06 0.72 0.18 -0.04 7.74 8.66 1t3iB1 ASN 114 H -0.44 0.31 0.00 -0.55 8.53 7.85 1t3iB1 ASN 114 HA -0.31 0.20 1.01 -0.75 4.76 4.90 1t3iB1 ASN 114 HB2 -2.02 0.01 -0.03 -0.04 2.88 0.79 1t3iB1 ASN 114 HB3 -0.82 -0.07 0.09 -0.04 2.79 1.96 1t3iB1 ASN 114 HD21 -0.32 -0.01 -0.08 -0.04 7.03 6.58 1t3iB1 ASN 114 HD22 -0.79 0.37 0.02 -0.04 7.74 7.31 1t3iB1 LEU 115 H -0.24 0.37 0.03 -0.55 8.37 7.98 1t3iB1 LEU 115 HA -0.11 0.11 0.91 -0.75 4.35 4.51 1t3iB1 LEU 115 HB2 -0.07 0.26 0.12 -0.04 1.64 1.91 1t3iB1 LEU 115 HB3 -0.02 -0.05 -0.13 -0.04 1.64 1.40 1t3iB1 LEU 115 HG 0.03 -0.02 -0.12 -0.04 1.64 1.48 1t3iB1 LEU 115 HD13 -0.13 0.04 -0.28 -0.04 0.93 0.52 1t3iB1 LEU 115 HD23 0.14 -0.04 -0.12 -0.04 0.89 0.83 1t3iB1 LYS 116 H -0.04 0.13 0.12 -0.55 8.42 8.07 1t3iB1 LYS 116 HA -0.03 0.25 0.85 -0.75 4.32 4.64 1t3iB1 ALA 117 H -0.01 0.10 0.17 -0.55 8.40 8.11 1t3iB1 ALA 117 HA -0.00 0.04 0.21 -0.75 4.34 3.83 1t3iB1 ALA 117 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1t3iB1 GLY 118 H 0.00 0.49 0.10 -0.55 8.43 8.48 1t3iB1 GLY 118 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1t3iB1 GLY 118 HA3 -0.00 0.09 0.61 -0.51 4.01 4.19 1t3iB1 ASP 119 H -0.01 0.53 -0.45 -0.55 8.40 7.92 1t3iB1 ASP 119 HA -0.00 0.11 0.51 -0.75 4.63 4.50 1t3iB1 ASP 119 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 1t3iB1 ASP 119 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 1t3iB1 GLU 120 H -0.00 0.68 0.35 -0.55 8.60 9.08 1t3iB1 GLU 120 HA -0.02 0.26 1.15 -0.75 4.29 4.92 1t3iB1 GLU 120 HB2 -0.03 -0.09 -0.16 -0.04 2.09 1.77 1t3iB1 GLU 120 HB3 -0.05 -0.02 -0.07 -0.04 1.99 1.81 1t3iB1 GLU 120 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.18 1t3iB1 GLU 120 HG3 -0.02 0.21 -0.18 -0.04 2.34 2.31 1t3iB1 ILE 121 H -0.07 0.82 0.37 -0.55 8.25 8.82 1t3iB1 ILE 121 HA -0.10 0.25 1.06 -0.75 4.18 4.64 1t3iB1 ILE 121 HB -0.11 -0.05 0.04 -0.04 1.89 1.73 1t3iB1 ILE 121 HG12 -0.07 0.02 -0.14 -0.04 1.49 1.26 1t3iB1 ILE 121 HG13 -0.02 0.02 -0.35 -0.04 1.21 0.82 1t3iB1 ILE 121 HG23 -0.37 -0.03 -0.26 -0.04 0.93 0.22 1t3iB1 ILE 121 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1t3iB1 ILE 122 H -0.10 0.70 0.42 -0.55 8.25 8.73 1t3iB1 ILE 122 HA -0.15 0.16 1.02 -0.75 4.18 4.45 1t3iB1 ILE 122 HB 0.09 -0.04 0.18 -0.04 1.89 2.08 1t3iB1 ILE 122 HG12 -0.07 0.01 -0.13 -0.04 1.49 1.26 1t3iB1 ILE 122 HG13 -0.05 -0.00 -0.15 -0.04 1.21 0.96 1t3iB1 ILE 122 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.93 1t3iB1 ILE 122 HD13 -0.11 0.02 -0.20 -0.04 0.88 0.56 1t3iB1 THR 123 H -0.23 0.68 0.39 -0.55 8.28 8.58 1t3iB1 THR 123 HA -0.04 0.35 0.84 -0.75 4.39 4.79 1t3iB1 THR 123 HB -0.18 -0.00 -0.03 -0.04 4.32 4.07 1t3iB1 THR 123 HG23 -0.20 0.04 -0.03 -0.04 1.22 0.99 1t3iB1 THR 124 H 0.13 0.17 0.28 -0.55 8.28 8.31 1t3iB1 THR 124 HA 0.15 0.18 1.23 -0.75 4.39 5.19 1t3iB1 THR 124 HB 0.13 0.08 0.13 -0.04 4.32 4.62 1t3iB1 THR 124 HG23 0.27 0.04 -0.10 -0.04 1.22 1.39 1t3iB1 VAL 125 H 0.12 0.57 0.19 -0.55 8.24 8.57 1t3iB1 VAL 125 HA 0.09 0.14 0.41 -0.75 4.13 4.03 1t3iB1 VAL 125 HB -0.06 0.03 0.04 -0.04 2.12 2.08 1t3iB1 VAL 125 HG13 0.02 0.05 -0.12 -0.04 0.97 0.87 1t3iB1 VAL 125 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.90 1t3iB1 MET 126 H 0.11 -0.00 -0.35 -0.55 8.47 7.69 1t3iB1 MET 126 HA 0.07 0.23 0.68 -0.75 4.52 4.74 1t3iB1 MET 126 HB2 0.10 -0.08 0.08 -0.04 2.15 2.21 1t3iB1 MET 126 HB3 0.09 0.06 -0.06 -0.04 2.03 2.08 1t3iB1 MET 126 HG2 0.14 -0.04 -0.08 -0.04 2.63 2.61 1t3iB1 MET 126 HG3 0.12 -0.05 -0.30 -0.04 2.56 2.28 1t3iB1 MET 126 HE3 0.19 0.00 -0.18 -0.04 2.10 2.07 1t3iB1 GLU 127 H 0.15 0.26 -0.33 -0.55 8.60 8.14 1t3iB1 GLU 127 HA 0.15 -0.12 0.30 -0.75 4.29 3.86 1t3iB1 GLU 127 HB2 0.21 0.08 -0.05 -0.04 2.09 2.29 1t3iB1 GLU 127 HB3 0.20 0.07 -0.10 -0.04 1.99 2.11 1t3iB1 GLU 127 HG2 0.18 0.04 0.19 -0.04 2.34 2.70 1t3iB1 GLU 127 HG3 0.18 0.21 0.13 -0.04 2.34 2.81 1t3iB1 HIS 128 H 0.22 -0.02 0.18 -0.55 8.41 8.24 1t3iB1 HIS 128 HA -0.01 0.38 0.61 -0.75 4.63 4.85 1t3iB1 HIS 128 HB2 0.05 0.03 0.16 -0.04 3.26 3.46 1t3iB1 HIS 128 HB3 0.07 -0.14 0.12 -0.04 3.20 3.20 1t3iB1 HIS 128 HD2 0.03 0.12 0.05 -0.04 6.97 7.13 1t3iB1 HIS 128 HE1 0.07 0.03 0.03 -0.04 7.75 7.83 1t3iB1 HIS 129 H -0.52 0.55 0.35 -0.55 8.41 8.24 1t3iB1 HIS 129 HA 0.04 0.10 0.36 -0.75 4.63 4.37 1t3iB1 HIS 129 HB2 -0.08 -0.03 0.15 -0.04 3.26 3.25 1t3iB1 HIS 129 HB3 -0.01 0.01 0.06 -0.04 3.20 3.22 1t3iB1 HIS 129 HD2 -0.07 0.09 -0.07 -0.04 6.97 6.88 1t3iB1 HIS 129 HE1 -0.56 0.04 -0.00 -0.04 7.75 7.18 1t3iB1 SER 130 H 0.86 0.09 -0.28 -0.55 8.46 8.59 1t3iB1 SER 130 HA 0.13 0.13 0.44 -0.75 4.49 4.43 1t3iB1 SER 130 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.93 1t3iB1 SER 130 HB3 0.04 -0.00 0.03 -0.04 3.93 3.96 1t3iB1 ASN 131 H 0.25 0.47 -0.44 -0.55 8.53 8.26 1t3iB1 ASN 131 HA 0.21 0.22 0.81 -0.75 4.76 5.24 1t3iB1 ASN 131 HB2 0.16 -0.13 -0.06 -0.04 2.88 2.81 1t3iB1 ASN 131 HB3 0.21 -0.01 0.05 -0.04 2.79 3.00 1t3iB1 ASN 131 HD21 0.11 0.04 -0.34 -0.04 7.03 6.80 1t3iB1 ASN 131 HD22 0.13 -0.14 -0.19 -0.04 7.74 7.50 1t3iB1 LEU 132 H 0.16 0.26 -0.40 -0.55 8.37 7.84 1t3iB1 LEU 132 HA 0.38 0.20 0.74 -0.75 4.35 4.91 1t3iB1 LEU 132 HB2 0.25 0.04 -0.20 -0.04 1.64 1.69 1t3iB1 LEU 132 HB3 0.19 -0.04 0.05 -0.04 1.64 1.79 1t3iB1 LEU 132 HG 0.14 -0.01 -0.27 -0.04 1.64 1.46 1t3iB1 LEU 132 HD13 0.37 0.00 -0.04 -0.04 0.93 1.23 1t3iB1 LEU 132 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.88 1t3iB1 VAL 133 H 0.08 0.63 0.25 -0.55 8.24 8.65 1t3iB1 VAL 133 HA 0.02 0.07 0.37 -0.75 4.13 3.84 1t3iB1 VAL 133 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1t3iB1 VAL 133 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1t3iB1 VAL 133 HG23 -0.02 0.01 0.08 -0.04 0.95 0.97 1t3iB1 PRO 134 HA -0.29 0.10 0.40 -0.51 4.44 4.14 1t3iB1 PRO 134 HB2 -1.22 0.04 -0.13 -0.04 2.28 0.92 1t3iB1 PRO 134 HB3 -0.60 0.05 -0.02 -0.04 2.02 1.41 1t3iB1 PRO 134 HG2 -0.28 0.20 0.04 -0.04 2.03 1.95 1t3iB1 PRO 134 HG3 -0.18 0.01 0.02 -0.04 2.03 1.84 1t3iB1 PRO 134 HD2 -0.20 -0.01 -0.28 -0.04 3.68 3.15 1t3iB1 PRO 134 HD3 -0.06 0.07 0.12 -0.04 3.65 3.73 1t3iB1 TRP 135 H -0.33 0.18 -0.53 -0.55 7.97 6.74 1t3iB1 TRP 135 HA -0.05 0.09 0.42 -0.75 4.62 4.32 1t3iB1 TRP 135 HB2 0.00 0.13 -0.06 -0.04 3.23 3.27 1t3iB1 TRP 135 HB3 -0.02 0.03 -0.06 -0.04 3.23 3.13 1t3iB1 TRP 135 HD1 0.01 0.20 -0.43 -0.04 7.22 6.95 1t3iB1 TRP 135 HE1 -0.04 -0.08 -0.12 -0.04 10.20 9.93 1t3iB1 TRP 135 HE3 -0.04 0.03 -0.10 -0.04 7.59 7.44 1t3iB1 TRP 135 HZ2 -0.20 -0.06 -0.10 -0.04 7.44 7.04 1t3iB1 TRP 135 HZ3 -0.01 0.07 -0.09 -0.04 7.13 7.06 1t3iB1 TRP 135 HH2 -0.32 0.00 -0.26 -0.04 7.19 6.57 1t3iB1 GLN 136 H 0.08 0.36 -0.20 -0.55 8.47 8.17 1t3iB1 GLN 136 HA 0.11 0.08 0.47 -0.75 4.36 4.25 1t3iB1 GLN 136 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 1t3iB1 GLN 136 HB3 0.05 -0.00 0.01 -0.04 2.02 2.03 1t3iB1 GLN 136 HG2 0.15 0.00 -0.05 -0.04 2.40 2.47 1t3iB1 GLN 136 HG3 0.15 0.22 -0.07 -0.04 2.39 2.65 1t3iB1 GLN 136 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.84 1t3iB1 GLN 136 HE22 0.12 0.04 -0.08 -0.04 7.69 7.73 1t3iB1 MET 137 H -0.05 0.45 -0.22 -0.55 8.47 8.10 1t3iB1 MET 137 HA -0.02 0.04 0.39 -0.75 4.52 4.18 1t3iB1 MET 137 HB2 -0.19 0.16 0.11 -0.04 2.15 2.19 1t3iB1 MET 137 HB3 -0.09 -0.00 -0.02 -0.04 2.03 1.88 1t3iB1 MET 137 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.54 1t3iB1 MET 137 HG3 -0.05 0.22 0.02 -0.04 2.56 2.71 1t3iB1 MET 137 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.04 1t3iB1 VAL 138 H -0.07 0.36 -0.24 -0.55 8.24 7.74 1t3iB1 VAL 138 HA -0.08 0.08 0.38 -0.75 4.13 3.76 1t3iB1 VAL 138 HB 0.19 0.01 0.09 -0.04 2.12 2.37 1t3iB1 VAL 138 HG13 0.11 0.00 -0.27 -0.04 0.97 0.77 1t3iB1 VAL 138 HG23 -0.15 0.05 -0.04 -0.04 0.95 0.77 1t3iB1 ALA 139 H 0.08 0.51 -0.27 -0.55 8.40 8.18 1t3iB1 ALA 139 HA 0.04 -0.08 0.32 -0.75 4.34 3.87 1t3iB1 ALA 139 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 1t3iB1 ALA 140 H 0.02 0.43 -0.31 -0.55 8.40 8.00 1t3iB1 ALA 140 HA 0.02 0.04 0.41 -0.75 4.34 4.05 1t3iB1 ALA 140 HB3 0.02 0.00 0.08 -0.04 1.41 1.46 1t3iB1 LYS 141 H 0.00 0.30 -0.32 -0.55 8.42 7.85 1t3iB1 LYS 141 HA 0.01 0.10 0.73 -0.75 4.32 4.41 1t3iB1 THR 142 H 0.00 0.49 0.04 -0.55 8.28 8.27 1t3iB1 THR 142 HA -0.00 0.20 0.82 -0.75 4.39 4.65 1t3iB1 THR 142 HB -0.02 0.17 -0.09 -0.04 4.32 4.34 1t3iB1 THR 142 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1t3iB1 GLY 143 H 0.01 0.51 -0.02 -0.55 8.43 8.39 1t3iB1 GLY 143 HA2 0.01 0.06 0.32 -0.51 4.01 3.88 1t3iB1 GLY 143 HA3 0.01 0.03 0.69 -0.51 4.01 4.22 1t3iB1 ALA 144 H 0.01 -0.01 -0.25 -0.55 8.40 7.60 1t3iB1 ALA 144 HA 0.01 0.19 0.37 -0.75 4.34 4.15 1t3iB1 ALA 144 HB3 0.03 -0.03 -0.16 -0.04 1.41 1.21 1t3iB1 VAL 145 H -0.00 0.78 0.31 -0.55 8.24 8.78 1t3iB1 VAL 145 HA 0.02 0.14 0.98 -0.75 4.13 4.52 1t3iB1 VAL 145 HB -0.01 0.04 0.03 -0.04 2.12 2.14 1t3iB1 VAL 145 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1t3iB1 VAL 145 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 1t3iB1 LEU 146 H 0.02 0.14 0.13 -0.55 8.37 8.12 1t3iB1 LEU 146 HA -0.16 0.25 0.88 -0.75 4.35 4.57 1t3iB1 LEU 146 HB2 0.07 -0.03 0.07 -0.04 1.64 1.71 1t3iB1 LEU 146 HB3 -0.49 0.00 -0.07 -0.04 1.64 1.04 1t3iB1 LEU 146 HG 0.05 0.03 -0.15 -0.04 1.64 1.53 1t3iB1 LEU 146 HD13 0.19 -0.02 -0.18 -0.04 0.93 0.88 1t3iB1 LEU 146 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 1t3iB1 LYS 147 H -0.34 0.73 0.46 -0.55 8.42 8.72 1t3iB1 LYS 147 HA -0.06 0.14 0.80 -0.75 4.32 4.44 1t3iB1 LYS 147 HB2 -0.13 -0.05 0.03 -0.04 1.87 1.68 1t3iB1 LYS 147 HB3 -0.08 -0.02 0.01 -0.04 1.79 1.66 1t3iB1 LYS 147 HG2 -0.08 0.01 -0.31 -0.04 1.46 1.04 1t3iB1 LYS 147 HG3 -0.07 0.07 -0.11 -0.04 1.46 1.31 1t3iB1 LYS 147 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1t3iB1 LYS 147 HD3 -0.01 0.12 -0.12 -0.04 1.68 1.64 1t3iB1 LYS 147 HE2 -0.02 0.01 -0.15 -0.04 2.99 2.79 1t3iB1 LYS 147 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.90 1t3iB1 PHE 148 H 0.17 0.22 0.08 -0.55 8.34 8.26 1t3iB1 PHE 148 HA 0.04 0.27 0.95 -0.75 4.62 5.12 1t3iB1 PHE 148 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 1t3iB1 PHE 148 HB3 0.03 -0.06 -0.26 -0.04 3.06 2.73 1t3iB1 PHE 148 HD2 0.03 0.02 -0.30 -0.04 7.28 7.00 1t3iB1 PHE 148 HE2 0.05 0.03 -0.16 -0.04 7.38 7.26 1t3iB1 PHE 148 HZ 0.05 -0.01 -0.14 -0.04 7.32 7.18 1t3iB1 VAL 149 H 0.09 0.64 0.42 -0.55 8.24 8.84 1t3iB1 VAL 149 HA 0.07 0.09 0.49 -0.75 4.13 4.03 1t3iB1 VAL 149 HB -0.16 -0.15 0.14 -0.04 2.12 1.90 1t3iB1 VAL 149 HG13 -0.73 0.03 -0.04 -0.04 0.97 0.19 1t3iB1 VAL 149 HG23 0.10 0.08 -0.00 -0.04 0.95 1.08 1t3iB1 GLN 150 H 0.54 0.12 0.19 -0.55 8.47 8.77 1t3iB1 GLN 150 HA -0.01 0.10 0.62 -0.75 4.36 4.31 1t3iB1 GLN 150 HB2 -0.14 0.04 0.16 -0.04 2.15 2.17 1t3iB1 GLN 150 HB3 -0.19 0.08 0.11 -0.04 2.02 1.98 1t3iB1 GLN 150 HG2 -0.47 -0.08 0.11 -0.04 2.40 1.92 1t3iB1 GLN 150 HG3 -0.16 -0.01 -0.23 -0.04 2.39 1.96 1t3iB1 GLN 150 HE21 -0.19 0.03 -0.00 -0.04 6.97 6.76 1t3iB1 GLN 150 HE22 -0.15 -0.09 -0.05 -0.04 7.69 7.36 1t3iB1 LEU 151 H -0.06 0.17 0.16 -0.55 8.37 8.09 1t3iB1 LEU 151 HA -0.01 0.22 0.65 -0.75 4.35 4.45 1t3iB1 LEU 151 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 1t3iB1 LEU 151 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1t3iB1 LEU 151 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 1t3iB1 LEU 151 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 1t3iB1 LEU 151 HD23 0.06 -0.01 -0.28 -0.04 0.89 0.62 1t3iB1 ASP 152 H 0.02 0.47 0.18 -0.55 8.40 8.52 1t3iB1 ASP 152 HA -0.02 0.22 0.66 -0.75 4.63 4.73 1t3iB1 ASP 152 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 1t3iB1 ASP 152 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.62 1t3iB1 GLU 153 H -0.01 0.17 0.13 -0.55 8.60 8.34 1t3iB1 GLU 153 HA 0.01 0.18 0.43 -0.75 4.29 4.16 1t3iB1 GLU 153 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1t3iB1 GLU 153 HB3 -0.02 0.08 0.11 -0.04 1.99 2.12 1t3iB1 GLU 153 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 1t3iB1 GLU 153 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 1t3iB1 GLN 154 H -0.01 -0.05 -0.46 -0.55 8.47 7.41 1t3iB1 GLN 154 HA -0.03 0.29 0.75 -0.75 4.36 4.62 1t3iB1 GLN 154 HB2 -0.04 -0.08 -0.04 -0.04 2.15 1.95 1t3iB1 GLN 154 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1t3iB1 GLN 154 HG2 -0.38 0.05 -0.01 -0.04 2.40 2.02 1t3iB1 GLN 154 HG3 -0.56 0.10 -0.04 -0.04 2.39 1.85 1t3iB1 GLN 154 HE21 -0.09 -0.02 -0.10 -0.04 6.97 6.72 1t3iB1 GLN 154 HE22 -0.19 0.13 -0.18 -0.04 7.69 7.42 1t3iB1 GLU 155 H 0.07 0.42 -0.43 -0.55 8.60 8.12 1t3iB1 GLU 155 HA 0.13 0.06 0.26 -0.75 4.29 3.98 1t3iB1 GLU 155 HB2 0.17 0.13 -0.26 -0.04 2.09 2.09 1t3iB1 GLU 155 HB3 0.26 -0.08 0.18 -0.04 1.99 2.31 1t3iB1 GLU 155 HG2 0.31 0.02 -0.01 -0.04 2.34 2.62 1t3iB1 GLU 155 HG3 0.17 0.06 -0.17 -0.04 2.34 2.36 1t3iB1 SER 156 H 0.06 -0.06 -0.20 -0.55 8.46 7.72 1t3iB1 SER 156 HA 0.10 0.16 0.72 -0.75 4.49 4.71 1t3iB1 SER 156 HB2 0.06 -0.05 -0.14 -0.04 3.95 3.78 1t3iB1 SER 156 HB3 0.08 -0.05 0.07 -0.04 3.93 3.99 1t3iB1 PHE 157 H 0.21 0.18 0.03 -0.55 8.34 8.21 1t3iB1 PHE 157 HA 0.03 0.08 0.36 -0.75 4.62 4.34 1t3iB1 PHE 157 HB2 -0.02 0.00 0.06 -0.04 3.15 3.15 1t3iB1 PHE 157 HB3 -0.02 0.03 0.11 -0.04 3.06 3.14 1t3iB1 PHE 157 HD2 -0.04 -0.08 -0.21 -0.04 7.28 6.92 1t3iB1 PHE 157 HE2 -0.18 0.01 -0.14 -0.04 7.38 7.03 1t3iB1 PHE 157 HZ -0.78 0.07 -0.12 -0.04 7.32 6.46 1t3iB1 ASP 158 H -0.36 0.47 0.20 -0.55 8.40 8.17 1t3iB1 ASP 158 HA 0.01 0.08 0.68 -0.75 4.63 4.65 1t3iB1 ASP 158 HB2 -0.06 0.10 -0.27 -0.04 2.71 2.45 1t3iB1 ASP 158 HB3 -0.06 -0.00 0.17 -0.04 2.70 2.77 1t3iB1 LEU 159 H 0.16 0.35 0.12 -0.55 8.37 8.45 1t3iB1 LEU 159 HA 0.39 0.07 0.33 -0.75 4.35 4.39 1t3iB1 LEU 159 HB2 0.25 0.05 0.09 -0.04 1.64 1.99 1t3iB1 LEU 159 HB3 0.15 0.01 0.09 -0.04 1.64 1.84 1t3iB1 LEU 159 HG 0.19 0.03 -0.15 -0.04 1.64 1.66 1t3iB1 LEU 159 HD13 0.27 0.00 -0.03 -0.04 0.93 1.14 1t3iB1 LEU 159 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1t3iB1 GLU 160 H 0.09 0.07 -0.16 -0.55 8.60 8.06 1t3iB1 GLU 160 HA 0.07 0.15 0.44 -0.75 4.29 4.20 1t3iB1 GLU 160 HB2 0.05 -0.06 0.05 -0.04 2.09 2.09 1t3iB1 GLU 160 HB3 0.05 0.09 -0.02 -0.04 1.99 2.07 1t3iB1 GLU 160 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 1t3iB1 GLU 160 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 1t3iB1 HIS 161 H 0.12 0.06 -0.26 -0.55 8.41 7.78 1t3iB1 HIS 161 HA -0.02 0.12 0.42 -0.75 4.63 4.40 1t3iB1 HIS 161 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.25 1t3iB1 HIS 161 HB3 -0.08 0.08 0.14 -0.04 3.20 3.29 1t3iB1 HIS 161 HD2 -0.02 0.03 0.05 -0.04 6.97 6.99 1t3iB1 HIS 161 HE1 0.01 0.31 0.12 -0.04 7.75 8.16 1t3iB1 PHE 162 H 0.11 0.37 -0.18 -0.55 8.34 8.09 1t3iB1 PHE 162 HA -0.20 0.01 0.36 -0.75 4.62 4.03 1t3iB1 PHE 162 HB2 -0.11 -0.08 0.03 -0.04 3.15 2.95 1t3iB1 PHE 162 HB3 0.10 0.15 0.14 -0.04 3.06 3.40 1t3iB1 PHE 162 HD2 0.07 -0.00 -0.07 -0.04 7.28 7.24 1t3iB1 PHE 162 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 1t3iB1 PHE 162 HZ -0.03 0.08 -0.07 -0.04 7.32 7.26 1t3iB1 LYS 163 H 0.05 0.40 -0.25 -0.55 8.42 8.06 1t3iB1 LYS 163 HA -0.33 0.03 0.39 -0.75 4.32 3.66 1t3iB1 LYS 163 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 1t3iB1 LYS 163 HB3 -0.05 0.00 0.02 -0.04 1.79 1.72 1t3iB1 LYS 163 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 1t3iB1 LYS 163 HG3 0.14 0.09 0.07 -0.04 1.46 1.72 1t3iB1 LYS 163 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.62 1t3iB1 LYS 163 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 1t3iB1 LYS 163 HE2 0.07 0.03 -0.03 -0.04 2.99 3.01 1t3iB1 LYS 163 HE3 0.13 -0.05 -0.08 -0.04 2.99 2.95 1t3iB1 THR 164 H -0.10 0.25 -0.35 -0.55 8.28 7.54 1t3iB1 THR 164 HA -0.08 0.08 0.45 -0.75 4.39 4.08 1t3iB1 THR 164 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 1t3iB1 THR 164 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 1t3iB1 LEU 165 H -0.28 0.29 -0.37 -0.55 8.37 7.46 1t3iB1 LEU 165 HA -0.15 0.08 0.59 -0.75 4.35 4.12 1t3iB1 LEU 165 HB2 -0.25 0.10 0.06 -0.04 1.64 1.50 1t3iB1 LEU 165 HB3 -0.16 -0.09 -0.03 -0.04 1.64 1.33 1t3iB1 LEU 165 HG -0.56 0.20 -0.05 -0.04 1.64 1.19 1t3iB1 LEU 165 HD13 -0.19 -0.03 -0.27 -0.04 0.93 0.40 1t3iB1 LEU 165 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 1t3iB1 LEU 166 H -0.33 0.23 -0.18 -0.55 8.37 7.55 1t3iB1 LEU 166 HA -0.19 -0.06 0.42 -0.75 4.35 3.77 1t3iB1 LEU 166 HB2 -0.24 0.15 0.12 -0.04 1.64 1.62 1t3iB1 LEU 166 HB3 -0.17 0.03 -0.01 -0.04 1.64 1.45 1t3iB1 LEU 166 HG -0.87 0.07 -0.00 -0.04 1.64 0.79 1t3iB1 LEU 166 HD13 -0.32 -0.01 -0.10 -0.04 0.93 0.47 1t3iB1 LEU 166 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 1t3iB1 SER 167 H -0.08 0.19 0.29 -0.55 8.46 8.31 1t3iB1 SER 167 HA -0.05 0.17 0.60 -0.75 4.49 4.46 1t3iB1 SER 167 HB2 -0.04 -0.07 0.18 -0.04 3.95 3.99 1t3iB1 SER 167 HB3 -0.06 0.24 -0.22 -0.04 3.93 3.86 1t3iB1 GLU 168 H -0.03 0.16 0.17 -0.55 8.60 8.36 1t3iB1 GLU 168 HA -0.01 0.21 0.47 -0.75 4.29 4.21 1t3iB1 LYS 169 H -0.02 -0.08 -0.49 -0.55 8.42 7.27 1t3iB1 LYS 169 HA -0.00 0.25 0.74 -0.75 4.32 4.55 1t3iB1 LYS 169 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.79 1t3iB1 LYS 169 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 1t3iB1 LYS 169 HG2 -0.01 0.04 -0.15 -0.04 1.46 1.31 1t3iB1 LYS 169 HG3 -0.01 -0.12 -0.03 -0.04 1.46 1.25 1t3iB1 LYS 169 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1t3iB1 LYS 169 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 1t3iB1 LYS 169 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1t3iB1 LYS 169 HE3 -0.01 0.26 -0.13 -0.04 2.99 3.07 1t3iB1 THR 170 H -0.02 0.32 -0.16 -0.55 8.28 7.87 1t3iB1 THR 170 HA -0.02 0.00 0.50 -0.75 4.39 4.12 1t3iB1 THR 170 HB -0.02 0.18 0.15 -0.04 4.32 4.59 1t3iB1 THR 170 HG23 -0.02 -0.03 -0.17 -0.04 1.22 0.96 1t3iB1 LYS 171 H 0.03 0.49 0.49 -0.55 8.42 8.87 1t3iB1 LYS 171 HA 0.12 0.33 0.96 -0.75 4.32 4.97 1t3iB1 LYS 171 HB2 0.10 -0.05 0.12 -0.04 1.87 2.00 1t3iB1 LYS 171 HB3 0.20 -0.02 0.10 -0.04 1.79 2.04 1t3iB1 LYS 171 HG2 0.04 0.15 -0.07 -0.04 1.46 1.54 1t3iB1 LYS 171 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1t3iB1 LYS 171 HD2 0.09 -0.03 0.08 -0.04 1.69 1.79 1t3iB1 LYS 171 HD3 0.07 0.22 -0.15 -0.04 1.68 1.78 1t3iB1 LYS 171 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1t3iB1 LYS 171 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1t3iB1 LEU 172 H 0.04 0.33 0.34 -0.55 8.37 8.53 1t3iB1 LEU 172 HA 0.03 0.22 0.86 -0.75 4.35 4.71 1t3iB1 LEU 172 HB2 0.28 0.11 -0.17 -0.04 1.64 1.82 1t3iB1 LEU 172 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1t3iB1 LEU 172 HG -0.41 -0.06 -0.46 -0.04 1.64 0.68 1t3iB1 LEU 172 HD13 -0.26 0.02 -0.16 -0.04 0.93 0.49 1t3iB1 LEU 172 HD23 -0.87 -0.02 -0.16 -0.04 0.89 -0.19 1t3iB1 VAL 173 H -0.06 0.70 0.30 -0.55 8.24 8.63 1t3iB1 VAL 173 HA -0.07 0.25 1.04 -0.75 4.13 4.59 1t3iB1 VAL 173 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1t3iB1 VAL 173 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1t3iB1 VAL 173 HG23 0.12 0.00 -0.16 -0.04 0.95 0.87 1t3iB1 THR 174 H -0.21 0.72 0.28 -0.55 8.28 8.53 1t3iB1 THR 174 HA -0.13 0.24 1.12 -0.75 4.39 4.87 1t3iB1 THR 174 HB -0.65 0.00 -0.09 -0.04 4.32 3.54 1t3iB1 THR 174 HG23 -0.72 0.00 0.03 -0.04 1.22 0.49 1t3iB1 VAL 175 H -0.05 0.65 0.33 -0.55 8.24 8.61 1t3iB1 VAL 175 HA 0.02 0.10 0.99 -0.75 4.13 4.49 1t3iB1 VAL 175 HB -0.06 0.01 -0.02 -0.04 2.12 2.01 1t3iB1 VAL 175 HG13 -0.04 -0.01 -0.36 -0.04 0.97 0.52 1t3iB1 VAL 175 HG23 -0.20 0.01 -0.18 -0.04 0.95 0.55 1t3iB1 VAL 176 H 0.06 0.10 0.13 -0.55 8.24 7.98 1t3iB1 VAL 176 HA 0.05 0.04 0.71 -0.75 4.13 4.17 1t3iB1 VAL 176 HB 0.09 -0.06 0.08 -0.04 2.12 2.18 1t3iB1 VAL 176 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1t3iB1 VAL 176 HG23 0.05 -0.04 -0.13 -0.04 0.95 0.79 1t3iB1 HIS 177 H 0.09 0.61 0.28 -0.55 8.41 8.84 1t3iB1 HIS 177 HA -0.14 0.11 0.52 -0.75 4.63 4.37 1t3iB1 HIS 177 HB2 -0.07 -0.03 -0.04 -0.04 3.26 3.09 1t3iB1 HIS 177 HB3 -0.09 -0.14 0.18 -0.04 3.20 3.11 1t3iB1 HIS 177 HD2 -0.21 0.07 0.12 -0.04 6.97 6.90 1t3iB1 HIS 177 HE1 -0.05 0.10 -0.07 -0.04 7.75 7.69 1t3iB1 ILE 178 H -0.03 0.07 0.07 -0.55 8.25 7.82 1t3iB1 ILE 178 HA -0.11 0.47 0.89 -0.75 4.18 4.67 1t3iB1 ILE 178 HB -0.16 -0.18 -0.18 -0.04 1.89 1.33 1t3iB1 ILE 178 HG12 -0.41 0.10 -0.14 -0.04 1.49 1.00 1t3iB1 ILE 178 HG13 -0.77 -0.17 -0.40 -0.04 1.21 -0.18 1t3iB1 ILE 178 HG23 -0.11 0.07 -0.34 -0.04 0.93 0.52 1t3iB1 ILE 178 HD13 -0.54 0.03 -0.18 -0.04 0.88 0.15 1t3iB1 SER 179 H -0.00 0.49 0.05 -0.55 8.46 8.45 1t3iB1 SER 179 HA 0.05 0.02 0.44 -0.75 4.49 4.25 1t3iB1 SER 179 HB2 0.07 0.11 0.07 -0.04 3.95 4.16 1t3iB1 SER 179 HB3 0.06 -0.08 0.17 -0.04 3.93 4.04 1t3iB1 ASN 180 H 0.08 0.14 0.17 -0.55 8.53 8.37 1t3iB1 ASN 180 HA 0.01 0.19 0.44 -0.75 4.76 4.65 1t3iB1 ASN 180 HB2 0.05 0.09 0.08 -0.04 2.88 3.06 1t3iB1 ASN 180 HB3 0.06 -0.04 0.08 -0.04 2.79 2.85 1t3iB1 ASN 180 HD21 0.18 0.30 0.02 -0.04 7.03 7.49 1t3iB1 ASN 180 HD22 0.15 -0.01 -0.05 -0.04 7.74 7.79 1t3iB1 THR 181 H 0.08 -0.19 -0.34 -0.55 8.28 7.28 1t3iB1 THR 181 HA 0.05 0.27 0.80 -0.75 4.39 4.77 1t3iB1 THR 181 HB 0.11 -0.11 0.03 -0.04 4.32 4.31 1t3iB1 THR 181 HG23 0.05 0.03 -0.25 -0.04 1.22 1.00 1t3iB1 LEU 182 H 0.09 -0.10 0.01 -0.55 8.37 7.83 1t3iB1 LEU 182 HA 0.15 0.27 0.39 -0.75 4.35 4.40 1t3iB1 LEU 182 HB2 0.10 -0.21 0.11 -0.04 1.64 1.60 1t3iB1 LEU 182 HB3 0.13 0.20 0.14 -0.04 1.64 2.07 1t3iB1 LEU 182 HG 0.12 -0.10 -0.01 -0.04 1.64 1.61 1t3iB1 LEU 182 HD13 0.14 0.04 -0.05 -0.04 0.93 1.02 1t3iB1 LEU 182 HD23 0.23 0.04 -0.11 -0.04 0.89 1.01 1t3iB1 GLY 183 H 0.06 -0.01 -0.23 -0.55 8.43 7.70 1t3iB1 GLY 183 HA2 0.00 0.14 0.24 -0.51 4.01 3.89 1t3iB1 GLY 183 HA3 0.05 0.25 0.41 -0.51 4.01 4.20 1t3iB1 CYS 184 H 0.04 -0.11 -0.35 -0.55 8.50 7.53 1t3iB1 CYS 184 HA -0.03 0.25 0.53 -0.75 4.58 4.58 1t3iB1 CYS 184 HB2 0.04 -0.02 0.02 -0.04 2.97 2.97 1t3iB1 CYS 184 HB3 0.05 0.24 0.12 -0.04 2.97 3.33 1t3iB1 VAL 185 H -0.04 0.32 0.19 -0.55 8.24 8.16 1t3iB1 VAL 185 HA -0.16 0.13 0.86 -0.75 4.13 4.21 1t3iB1 VAL 185 HB -0.06 0.04 0.15 -0.04 2.12 2.21 1t3iB1 VAL 185 HG13 -0.26 -0.01 -0.14 -0.04 0.97 0.52 1t3iB1 VAL 185 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.61 1t3iB1 ASN 186 H -0.06 0.78 0.30 -0.55 8.53 9.01 1t3iB1 ASN 186 HA -0.13 0.06 0.60 -0.75 4.76 4.54 1t3iB1 ASN 186 HB2 -0.16 0.14 0.17 -0.04 2.88 2.99 1t3iB1 ASN 186 HB3 -0.60 -0.04 -0.03 -0.04 2.79 2.08 1t3iB1 ASN 186 HD21 0.11 -0.20 -0.11 -0.04 7.03 6.79 1t3iB1 ASN 186 HD22 -0.02 0.51 0.04 -0.04 7.74 8.23 1t3iB1 PRO 187 HA -0.10 0.11 0.49 -0.51 4.44 4.43 1t3iB1 PRO 187 HB2 -0.11 -0.08 0.18 -0.04 2.28 2.24 1t3iB1 PRO 187 HB3 -0.06 0.12 0.13 -0.04 2.02 2.16 1t3iB1 PRO 187 HG2 -0.41 -0.01 0.06 -0.04 2.03 1.63 1t3iB1 PRO 187 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 1t3iB1 PRO 187 HD2 -0.64 0.03 0.15 -0.04 3.68 3.17 1t3iB1 PRO 187 HD3 -0.09 0.22 0.23 -0.04 3.65 3.97 1t3iB1 ALA 188 H -0.17 0.58 0.21 -0.55 8.40 8.47 1t3iB1 ALA 188 HA -0.30 0.04 0.23 -0.75 4.34 3.56 1t3iB1 ALA 188 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 1t3iB1 GLU 189 H -0.12 0.09 -0.10 -0.55 8.60 7.92 1t3iB1 GLU 189 HA -0.10 0.34 0.50 -0.75 4.29 4.28 1t3iB1 GLU 189 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 1t3iB1 GLU 189 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.85 1t3iB1 GLU 189 HG2 -0.03 -0.05 -0.24 -0.04 2.34 1.98 1t3iB1 GLU 189 HG3 -0.04 0.26 0.08 -0.04 2.34 2.60 1t3iB1 GLU 190 H -0.09 0.06 -0.21 -0.55 8.60 7.81 1t3iB1 GLU 190 HA -0.03 0.12 0.47 -0.75 4.29 4.10 1t3iB1 GLU 190 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1t3iB1 GLU 190 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 1t3iB1 GLU 190 HG2 0.05 0.00 -0.17 -0.04 2.34 2.18 1t3iB1 GLU 190 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1t3iB1 ILE 191 H -0.20 0.54 -0.13 -0.55 8.25 7.91 1t3iB1 ILE 191 HA -0.12 0.01 0.36 -0.75 4.18 3.68 1t3iB1 ILE 191 HB -0.35 0.07 0.03 -0.04 1.89 1.61 1t3iB1 ILE 191 HG12 -0.87 -0.04 -0.07 -0.04 1.49 0.47 1t3iB1 ILE 191 HG13 -0.49 0.16 -0.01 -0.04 1.21 0.83 1t3iB1 ILE 191 HG23 -0.51 -0.01 -0.22 -0.04 0.93 0.15 1t3iB1 ILE 191 HD13 -1.17 -0.05 -0.28 -0.04 0.88 -0.67 1t3iB1 ALA 192 H -0.18 0.57 -0.23 -0.55 8.40 8.01 1t3iB1 ALA 192 HA -0.33 -0.03 0.34 -0.75 4.34 3.56 1t3iB1 ALA 192 HB3 -0.22 0.05 0.04 -0.04 1.41 1.24 1t3iB1 GLN 193 H -0.08 0.45 -0.14 -0.55 8.47 8.15 1t3iB1 GLN 193 HA 0.03 0.04 0.41 -0.75 4.36 4.10 1t3iB1 GLN 193 HB2 -0.01 0.09 0.15 -0.04 2.15 2.34 1t3iB1 GLN 193 HB3 -0.00 0.03 0.18 -0.04 2.02 2.19 1t3iB1 GLN 193 HG2 0.03 -0.00 0.04 -0.04 2.40 2.42 1t3iB1 GLN 193 HG3 0.01 -0.04 0.00 -0.04 2.39 2.32 1t3iB1 GLN 193 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.85 1t3iB1 GLN 193 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1t3iB1 LEU 194 H 0.03 0.54 -0.19 -0.55 8.37 8.21 1t3iB1 LEU 194 HA 0.04 0.03 0.41 -0.75 4.35 4.08 1t3iB1 LEU 194 HB2 0.31 0.07 0.11 -0.04 1.64 2.09 1t3iB1 LEU 194 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 1t3iB1 LEU 194 HG 0.09 0.11 0.06 -0.04 1.64 1.85 1t3iB1 LEU 194 HD13 0.24 -0.04 -0.08 -0.04 0.93 1.01 1t3iB1 LEU 194 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1t3iB1 ALA 195 H 0.04 0.61 -0.11 -0.55 8.40 8.40 1t3iB1 ALA 195 HA 0.04 0.01 0.36 -0.75 4.34 3.99 1t3iB1 ALA 195 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1t3iB1 HIS 196 H -0.10 0.64 -0.15 -0.55 8.41 8.26 1t3iB1 HIS 196 HA -0.02 0.17 0.49 -0.75 4.63 4.52 1t3iB1 HIS 196 HB2 -0.02 0.10 0.17 -0.04 3.26 3.47 1t3iB1 HIS 196 HB3 -0.03 -0.08 0.02 -0.04 3.20 3.07 1t3iB1 HIS 196 HD2 -0.07 0.42 0.10 -0.04 6.97 7.37 1t3iB1 HIS 196 HE1 -0.09 0.44 0.13 -0.04 7.75 8.18 1t3iB1 GLN 197 H 0.07 0.44 -0.19 -0.55 8.47 8.24 1t3iB1 GLN 197 HA 0.03 -0.00 0.42 -0.75 4.36 4.06 1t3iB1 ALA 198 H 0.03 0.27 -0.58 -0.55 8.40 7.57 1t3iB1 ALA 198 HA -0.01 0.03 0.55 -0.75 4.34 4.15 1t3iB1 ALA 198 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1t3iB1 GLY 199 H 0.05 0.38 -0.44 -0.55 8.43 7.88 1t3iB1 GLY 199 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1t3iB1 GLY 199 HA3 0.04 0.05 0.58 -0.51 4.01 4.17 1t3iB1 ALA 200 H 0.07 0.47 -0.02 -0.55 8.40 8.37 1t3iB1 ALA 200 HA 0.12 0.27 0.87 -0.75 4.34 4.85 1t3iB1 ALA 200 HB3 0.05 0.01 -0.45 -0.04 1.41 0.98 1t3iB1 LYS 201 H 0.10 0.57 0.23 -0.55 8.42 8.76 1t3iB1 LYS 201 HA -0.03 0.13 0.72 -0.75 4.32 4.38 1t3iB1 LYS 201 HB2 -0.26 0.01 0.10 -0.04 1.87 1.68 1t3iB1 LYS 201 HB3 -0.59 -0.13 0.08 -0.04 1.79 1.12 1t3iB1 LYS 201 HG2 0.18 0.15 0.02 -0.04 1.46 1.78 1t3iB1 LYS 201 HG3 -0.20 -0.01 0.01 -0.04 1.46 1.22 1t3iB1 LYS 201 HD2 -0.43 -0.11 0.03 -0.04 1.69 1.14 1t3iB1 LYS 201 HD3 -0.10 0.09 -0.09 -0.04 1.68 1.53 1t3iB1 LYS 201 HE2 0.14 0.11 -0.05 -0.04 2.99 3.15 1t3iB1 LYS 201 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.02 1t3iB1 VAL 202 H -0.17 0.12 0.23 -0.55 8.24 7.87 1t3iB1 VAL 202 HA -0.03 0.41 1.21 -0.75 4.13 4.97 1t3iB1 VAL 202 HB -0.15 -0.12 0.16 -0.04 2.12 1.97 1t3iB1 VAL 202 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.64 1t3iB1 VAL 202 HG23 -0.25 0.04 -0.26 -0.04 0.95 0.44 1t3iB1 LEU 203 H 0.01 0.66 0.44 -0.55 8.37 8.93 1t3iB1 LEU 203 HA 0.31 0.19 1.04 -0.75 4.35 5.14 1t3iB1 LEU 203 HB2 0.11 0.05 -0.04 -0.04 1.64 1.72 1t3iB1 LEU 203 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 1t3iB1 LEU 203 HG 0.17 0.01 -0.18 -0.04 1.64 1.60 1t3iB1 LEU 203 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.76 1t3iB1 LEU 203 HD23 0.12 -0.04 -0.47 -0.04 0.89 0.46 1t3iB1 VAL 204 H 0.11 0.61 0.30 -0.55 8.24 8.71 1t3iB1 VAL 204 HA -0.02 0.36 1.09 -0.75 4.13 4.81 1t3iB1 VAL 204 HB -0.02 0.02 0.18 -0.04 2.12 2.26 1t3iB1 VAL 204 HG13 -0.14 -0.03 -0.22 -0.04 0.97 0.54 1t3iB1 VAL 204 HG23 -0.13 0.01 -0.18 -0.04 0.95 0.61 1t3iB1 ASP 205 H 0.03 0.72 0.26 -0.55 8.40 8.87 1t3iB1 ASP 205 HA 0.03 0.07 0.74 -0.75 4.63 4.72 1t3iB1 ASP 205 HB2 0.07 0.11 -0.01 -0.04 2.71 2.84 1t3iB1 ASP 205 HB3 0.05 -0.06 0.20 -0.04 2.70 2.85 1t3iB1 ALA 206 H 0.01 0.55 0.33 -0.55 8.40 8.74 1t3iB1 ALA 206 HA 0.09 0.04 0.90 -0.75 4.34 4.60 1t3iB1 ALA 206 HB3 0.10 0.06 0.12 -0.04 1.41 1.65 1t3iB1 CYS 207 H -0.02 0.09 -0.23 -0.55 8.50 7.80 1t3iB1 CYS 207 HA -0.07 -0.02 0.53 -0.75 4.58 4.27 1t3iB1 CYS 207 HB2 -0.07 0.01 0.08 -0.04 2.97 2.95 1t3iB1 CYS 207 HB3 -0.09 0.13 0.04 -0.04 2.97 3.01 1t3iB1 GLN 208 H -0.01 0.03 -0.15 -0.55 8.47 7.80 1t3iB1 GLN 208 HA 0.05 0.28 0.76 -0.75 4.36 4.70 1t3iB1 GLN 208 HB2 -0.02 0.15 0.01 -0.04 2.15 2.24 1t3iB1 GLN 208 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.97 1t3iB1 GLN 208 HG2 0.00 -0.17 -0.08 -0.04 2.40 2.12 1t3iB1 GLN 208 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.13 1t3iB1 GLN 208 HE21 0.01 0.28 0.07 -0.04 6.97 7.28 1t3iB1 GLN 208 HE22 0.01 -0.16 -0.05 -0.04 7.69 7.45 1t3iB1 SER 209 H 0.01 -0.00 -0.26 -0.55 8.46 7.66 1t3iB1 SER 209 HA -0.00 0.21 0.83 -0.75 4.49 4.78 1t3iB1 SER 209 HB2 -0.27 0.12 -0.04 -0.04 3.95 3.72 1t3iB1 SER 209 HB3 -0.52 -0.07 -0.04 -0.04 3.93 3.26 1t3iB1 ALA 210 H 0.09 0.48 0.12 -0.55 8.40 8.54 1t3iB1 ALA 210 HA 0.22 0.09 0.32 -0.75 4.34 4.22 1t3iB1 ALA 210 HB3 0.20 -0.01 0.04 -0.04 1.41 1.60 1t3iB1 PRO 211 HA 0.18 0.13 0.58 -0.51 4.44 4.83 1t3iB1 PRO 211 HB2 -0.96 0.02 -0.09 -0.04 2.28 1.21 1t3iB1 PRO 211 HB3 -0.18 0.10 0.11 -0.04 2.02 2.00 1t3iB1 PRO 211 HG2 -0.15 0.10 -0.05 -0.04 2.03 1.89 1t3iB1 PRO 211 HG3 -0.05 -0.09 -0.24 -0.04 2.03 1.60 1t3iB1 PRO 211 HD2 0.04 0.08 -0.57 -0.04 3.68 3.19 1t3iB1 PRO 211 HD3 0.03 -0.02 -0.13 -0.04 3.65 3.50 1t3iB1 HIS 212 H 0.16 0.22 -0.33 -0.55 8.41 7.92 1t3iB1 HIS 212 HA 0.35 0.18 1.01 -0.75 4.63 5.41 1t3iB1 HIS 212 HB2 0.13 0.05 -0.01 -0.04 3.26 3.40 1t3iB1 HIS 212 HB3 0.22 -0.07 0.04 -0.04 3.20 3.35 1t3iB1 HIS 212 HD2 -0.04 0.39 -0.01 -0.04 6.97 7.28 1t3iB1 HIS 212 HE1 -0.66 0.03 0.04 -0.04 7.75 7.11 1t3iB1 TYR 213 H 0.25 0.76 0.12 -0.55 8.29 8.87 1t3iB1 TYR 213 HA -0.08 0.17 0.86 -0.75 4.56 4.76 1t3iB1 TYR 213 HB2 -0.07 -0.05 -0.14 -0.04 3.06 2.76 1t3iB1 TYR 213 HB3 -0.09 -0.07 0.06 -0.04 2.98 2.84 1t3iB1 TYR 213 HD2 -0.21 0.05 -0.22 -0.04 7.15 6.72 1t3iB1 TYR 213 HE2 -0.09 -0.03 -0.06 -0.04 6.85 6.63 1t3iB1 PRO 214 HA -0.18 0.05 0.40 -0.51 4.44 4.21 1t3iB1 PRO 214 HB2 -0.25 -0.00 0.03 -0.04 2.28 2.02 1t3iB1 PRO 214 HB3 -0.16 0.04 0.02 -0.04 2.02 1.88 1t3iB1 PRO 214 HG2 -0.21 0.01 -0.04 -0.04 2.03 1.76 1t3iB1 PRO 214 HG3 -0.12 -0.13 -0.24 -0.04 2.03 1.50 1t3iB1 PRO 214 HD2 -0.84 0.07 0.14 -0.04 3.68 3.02 1t3iB1 PRO 214 HD3 -0.25 0.27 0.15 -0.04 3.65 3.78 1t3iB1 LEU 215 H -0.23 0.26 0.24 -0.55 8.37 8.10 1t3iB1 LEU 215 HA 0.06 0.11 0.93 -0.75 4.35 4.70 1t3iB1 LEU 215 HB2 -0.11 0.10 0.14 -0.04 1.64 1.72 1t3iB1 LEU 215 HB3 -0.01 -0.09 -0.04 -0.04 1.64 1.46 1t3iB1 LEU 215 HG 0.09 0.33 -0.18 -0.04 1.64 1.84 1t3iB1 LEU 215 HD13 0.16 -0.04 -0.05 -0.04 0.93 0.96 1t3iB1 LEU 215 HD23 0.24 -0.03 -0.13 -0.04 0.89 0.92 1t3iB1 ASP 216 H -0.03 0.15 0.00 -0.55 8.40 7.97 1t3iB1 ASP 216 HA -0.10 0.35 0.68 -0.75 4.63 4.80 1t3iB1 ASP 216 HB2 -0.07 0.12 -0.17 -0.04 2.71 2.55 1t3iB1 ASP 216 HB3 -0.05 -0.08 0.17 -0.04 2.70 2.70 1t3iB1 VAL 217 H -0.19 0.86 0.12 -0.55 8.24 8.48 1t3iB1 VAL 217 HA -0.14 -0.04 0.38 -0.75 4.13 3.56 1t3iB1 VAL 217 HB -0.49 0.03 -0.01 -0.04 2.12 1.60 1t3iB1 VAL 217 HG13 -0.44 0.02 -0.06 -0.04 0.97 0.45 1t3iB1 VAL 217 HG23 -0.63 0.08 -0.24 -0.04 0.95 0.12 1t3iB1 GLN 218 H -0.10 0.18 -0.29 -0.55 8.47 7.72 1t3iB1 GLN 218 HA -0.03 0.14 0.60 -0.75 4.36 4.31 1t3iB1 GLN 218 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1t3iB1 GLN 218 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1t3iB1 GLN 218 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1t3iB1 GLN 218 HG3 -0.06 0.22 0.08 -0.04 2.39 2.59 1t3iB1 GLN 218 HE21 -0.02 -0.02 -0.14 -0.04 6.97 6.74 1t3iB1 GLN 218 HE22 -0.04 0.41 -0.26 -0.04 7.69 7.76 1t3iB1 LEU 219 H -0.06 0.09 -0.16 -0.55 8.37 7.69 1t3iB1 LEU 219 HA -0.03 0.13 0.46 -0.75 4.35 4.16 1t3iB1 LEU 219 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.63 1t3iB1 LEU 219 HB3 -0.04 0.05 0.15 -0.04 1.64 1.76 1t3iB1 LEU 219 HG -0.03 -0.02 -0.26 -0.04 1.64 1.29 1t3iB1 LEU 219 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 1t3iB1 LEU 219 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1t3iB1 ILE 220 H -0.06 0.47 0.00 -0.55 8.25 8.11 1t3iB1 ILE 220 HA -0.07 -0.03 0.37 -0.75 4.18 3.69 1t3iB1 ILE 220 HB -0.10 -0.02 0.02 -0.04 1.89 1.75 1t3iB1 ILE 220 HG12 -0.12 -0.08 -0.02 -0.04 1.49 1.23 1t3iB1 ILE 220 HG13 -0.07 0.13 0.05 -0.04 1.21 1.29 1t3iB1 ILE 220 HG23 -0.16 -0.03 -0.29 -0.04 0.93 0.40 1t3iB1 ILE 220 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.56 1t3iB1 ASP 221 H -0.04 0.17 -0.58 -0.55 8.40 7.40 1t3iB1 ASP 221 HA 0.01 0.11 0.29 -0.75 4.63 4.29 1t3iB1 ASP 221 HB2 0.01 0.11 -0.22 -0.04 2.71 2.57 1t3iB1 ASP 221 HB3 0.04 0.10 -0.01 -0.04 2.70 2.79 1t3iB1 CYS 222 H -0.02 -0.02 -0.20 -0.55 8.50 7.72 1t3iB1 CYS 222 HA -0.05 0.11 0.52 -0.75 4.58 4.40 1t3iB1 CYS 222 HB2 0.02 0.11 0.03 -0.04 2.97 3.10 1t3iB1 CYS 222 HB3 -0.07 -0.04 -0.07 -0.04 2.97 2.76 1t3iB1 ASP 223 H -0.13 0.38 0.38 -0.55 8.40 8.48 1t3iB1 ASP 223 HA -0.39 0.06 0.67 -0.75 4.63 4.22 1t3iB1 ASP 223 HB2 -0.95 0.05 0.24 -0.04 2.71 2.01 1t3iB1 ASP 223 HB3 -1.44 -0.02 0.13 -0.04 2.70 1.33 1t3iB1 TRP 224 H 0.07 0.42 0.33 -0.55 7.97 8.24 1t3iB1 TRP 224 HA -0.13 0.39 0.88 -0.75 4.62 5.00 1t3iB1 TRP 224 HB2 -0.08 -0.16 0.05 -0.04 3.23 3.00 1t3iB1 TRP 224 HB3 -0.07 0.03 0.13 -0.04 3.23 3.28 1t3iB1 TRP 224 HD1 -0.20 0.05 0.04 -0.04 7.22 7.07 1t3iB1 TRP 224 HE1 -0.20 0.06 -0.11 -0.04 10.20 9.91 1t3iB1 TRP 224 HE3 -0.24 -0.04 -0.39 -0.04 7.59 6.87 1t3iB1 TRP 224 HZ2 -1.15 0.10 -0.08 -0.04 7.44 6.26 1t3iB1 TRP 224 HZ3 -0.65 -0.02 -0.28 -0.04 7.13 6.14 1t3iB1 TRP 224 HH2 -2.60 0.11 -0.08 -0.04 7.19 4.57 1t3iB1 LEU 225 H 0.34 0.58 0.37 -0.55 8.37 9.12 1t3iB1 LEU 225 HA 0.15 0.25 0.91 -0.75 4.35 4.91 1t3iB1 LEU 225 HB2 0.18 0.04 -0.11 -0.04 1.64 1.70 1t3iB1 LEU 225 HB3 0.32 -0.02 0.02 -0.04 1.64 1.92 1t3iB1 LEU 225 HG 0.07 -0.01 0.13 -0.04 1.64 1.80 1t3iB1 LEU 225 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1t3iB1 LEU 225 HD23 0.16 -0.01 -0.34 -0.04 0.89 0.67 1t3iB1 VAL 226 H 0.04 0.34 0.43 -0.55 8.24 8.50 1t3iB1 VAL 226 HA -0.08 0.43 1.20 -0.75 4.13 4.92 1t3iB1 VAL 226 HB -0.08 -0.02 0.17 -0.04 2.12 2.15 1t3iB1 VAL 226 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 1t3iB1 VAL 226 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.85 1t3iB1 ALA 227 H -0.43 0.57 0.35 -0.55 8.40 8.34 1t3iB1 ALA 227 HA -0.18 -0.02 0.50 -0.75 4.34 3.88 1t3iB1 ALA 227 HB3 -0.52 0.07 -0.14 -0.04 1.41 0.78 1t3iB1 SER 228 H -0.16 0.30 0.20 -0.55 8.46 8.26 1t3iB1 SER 228 HA -0.07 0.09 1.10 -0.75 4.49 4.86 1t3iB1 SER 228 HB2 -0.23 0.12 0.20 -0.04 3.95 4.00 1t3iB1 SER 228 HB3 -0.26 0.05 0.09 -0.04 3.93 3.77 1t3iB1 GLY 229 H 0.04 0.53 0.45 -0.55 8.43 8.91 1t3iB1 GLY 229 HA2 0.06 0.08 0.36 -0.51 4.01 4.00 1t3iB1 GLY 229 HA3 0.08 0.21 0.29 -0.51 4.01 4.08 1t3iB1 HIS 230 H 0.11 0.01 -0.09 -0.55 8.41 7.90 1t3iB1 HIS 230 HA 0.05 0.49 0.23 -0.75 4.63 4.65 1t3iB1 HIS 230 HB2 0.04 0.06 0.08 -0.04 3.26 3.41 1t3iB1 HIS 230 HB3 0.04 -0.06 0.08 -0.04 3.20 3.21 1t3iB1 HIS 230 HD2 0.02 -0.10 0.10 -0.04 6.97 6.95 1t3iB1 HIS 230 HE1 0.04 0.40 0.09 -0.04 7.75 8.23 1t3iB1 LYS 231 H -0.32 0.18 -0.50 -0.55 8.42 7.23 1t3iB1 LYS 231 HA -0.06 0.05 0.75 -0.75 4.32 4.31 1t3iB1 LYS 231 HB2 -0.23 0.03 0.08 -0.04 1.87 1.71 1t3iB1 LYS 231 HB3 -0.15 0.08 0.08 -0.04 1.79 1.76 1t3iB1 LYS 231 HG2 -0.10 0.15 -0.25 -0.04 1.46 1.22 1t3iB1 LYS 231 HG3 -0.81 -0.17 -0.13 -0.04 1.46 0.31 1t3iB1 LYS 231 HD2 -0.22 -0.19 0.03 -0.04 1.69 1.27 1t3iB1 LYS 231 HD3 -0.09 0.08 -0.06 -0.04 1.68 1.58 1t3iB1 LYS 231 HE2 0.05 0.42 -0.02 -0.04 2.99 3.39 1t3iB1 LYS 231 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1t3iB1 MET 232 H 0.01 0.37 -0.26 -0.55 8.47 8.03 1t3iB1 MET 232 HA 0.16 0.23 0.91 -0.75 4.52 5.07 1t3iB1 MET 232 HB2 0.11 0.05 0.11 -0.04 2.15 2.38 1t3iB1 MET 232 HB3 0.07 -0.03 -0.13 -0.04 2.03 1.89 1t3iB1 MET 232 HG2 0.03 0.03 0.10 -0.04 2.63 2.75 1t3iB1 MET 232 HG3 0.05 0.02 0.05 -0.04 2.56 2.64 1t3iB1 MET 232 HE3 -0.27 0.02 -0.08 -0.04 2.10 1.73 1t3iB1 CYS 233 H 0.21 0.15 -0.31 -0.55 8.50 8.00 1t3iB1 CYS 233 HA 0.21 0.15 0.16 -0.75 4.58 4.35 1t3iB1 CYS 233 HB2 0.19 0.20 0.03 -0.04 2.97 3.35 1t3iB1 CYS 233 HB3 0.12 -0.10 0.26 -0.04 2.97 3.20 1t3iB1 ALA 234 H 0.09 0.34 -0.32 -0.55 8.40 7.97 1t3iB1 ALA 234 HA 0.04 0.17 0.78 -0.75 4.34 4.58 1t3iB1 ALA 234 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 1t3iB1 PRO 235 HA 0.06 0.07 0.42 -0.51 4.44 4.48 1t3iB1 PRO 235 HB2 0.05 0.16 0.07 -0.04 2.28 2.52 1t3iB1 PRO 235 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 1t3iB1 PRO 235 HG2 0.03 0.01 -0.02 -0.04 2.03 2.02 1t3iB1 PRO 235 HG3 0.02 -0.03 0.09 -0.04 2.03 2.06 1t3iB1 PRO 235 HD2 0.02 0.08 0.05 -0.04 3.68 3.78 1t3iB1 PRO 235 HD3 0.02 0.13 0.05 -0.04 3.65 3.80 1t3iB1 THR 236 H 0.05 0.09 0.17 -0.55 8.28 8.05 1t3iB1 THR 236 HA 0.10 0.00 0.61 -0.75 4.39 4.35 1t3iB1 THR 236 HB -0.02 -0.04 0.13 -0.04 4.32 4.34 1t3iB1 THR 236 HG23 -0.04 0.02 0.08 -0.04 1.22 1.24 1t3iB1 GLY 237 H 0.06 0.09 0.19 -0.55 8.43 8.23 1t3iB1 GLY 237 HA2 0.05 -0.05 0.39 -0.51 4.01 3.89 1t3iB1 GLY 237 HA3 0.05 0.15 0.67 -0.51 4.01 4.37 1t3iB1 ILE 238 H 0.09 0.14 -0.12 -0.55 8.25 7.80 1t3iB1 ILE 238 HA 0.08 0.31 0.94 -0.75 4.18 4.76 1t3iB1 ILE 238 HB 0.02 -0.03 -0.28 -0.04 1.89 1.56 1t3iB1 ILE 238 HG23 0.05 0.05 -0.14 -0.04 0.93 0.85 1t3iB1 GLY 239 H 0.14 0.70 0.20 -0.55 8.43 8.93 1t3iB1 GLY 239 HA2 0.10 -0.01 0.53 -0.51 4.01 4.11 1t3iB1 GLY 239 HA3 0.04 -0.16 0.22 -0.51 4.01 3.60 1t3iB1 PHE 240 H -0.27 0.47 0.26 -0.55 8.34 8.24 1t3iB1 PHE 240 HA 0.12 0.19 0.71 -0.75 4.62 4.89 1t3iB1 PHE 240 HB2 0.11 0.11 0.00 -0.04 3.15 3.33 1t3iB1 PHE 240 HB3 0.22 0.06 -0.26 -0.04 3.06 3.04 1t3iB1 PHE 240 HD2 0.11 0.03 -0.46 -0.04 7.28 6.92 1t3iB1 PHE 240 HE2 0.09 0.03 -0.23 -0.04 7.38 7.23 1t3iB1 PHE 240 HZ 0.18 0.05 -0.17 -0.04 7.32 7.33 1t3iB1 LEU 241 H 0.24 0.79 0.38 -0.55 8.37 9.24 1t3iB1 LEU 241 HA 0.11 0.14 1.06 -0.75 4.35 4.91 1t3iB1 LEU 241 HB2 0.01 -0.12 0.05 -0.04 1.64 1.54 1t3iB1 LEU 241 HB3 0.03 0.04 0.13 -0.04 1.64 1.81 1t3iB1 LEU 241 HG 0.05 0.04 -0.47 -0.04 1.64 1.22 1t3iB1 LEU 241 HD13 0.07 0.00 0.03 -0.04 0.93 0.99 1t3iB1 LEU 241 HD23 -0.16 0.01 -0.08 -0.04 0.89 0.63 1t3iB1 TYR 242 H 0.30 0.68 0.44 -0.55 8.29 9.16 1t3iB1 TYR 242 HA 0.12 0.38 1.03 -0.75 4.56 5.33 1t3iB1 TYR 242 HB2 0.20 -0.01 -0.01 -0.04 3.06 3.20 1t3iB1 TYR 242 HB3 0.17 -0.08 0.15 -0.04 2.98 3.18 1t3iB1 TYR 242 HD2 0.04 -0.05 -0.21 -0.04 7.15 6.89 1t3iB1 TYR 242 HE2 -0.04 0.07 -0.17 -0.04 6.85 6.67 1t3iB1 GLY 243 H -0.53 0.62 0.27 -0.55 8.43 8.25 1t3iB1 GLY 243 HA2 -0.55 0.31 0.90 -0.51 4.01 4.15 1t3iB1 GLY 243 HA3 -0.17 0.02 0.31 -0.51 4.01 3.65 1t3iB1 LYS 244 H -0.62 0.58 0.29 -0.55 8.42 8.11 1t3iB1 LYS 244 HA -0.23 -0.02 0.51 -0.75 4.32 3.83 1t3iB1 LYS 244 HB2 -0.35 -0.00 0.23 -0.04 1.87 1.71 1t3iB1 LYS 244 HB3 -0.17 -0.08 0.09 -0.04 1.79 1.59 1t3iB1 LYS 244 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.41 1t3iB1 LYS 244 HG3 -0.25 0.17 0.21 -0.04 1.46 1.55 1t3iB1 LYS 244 HD2 -0.28 -0.02 0.05 -0.04 1.69 1.41 1t3iB1 LYS 244 HD3 -0.16 -0.06 0.03 -0.04 1.68 1.46 1t3iB1 LYS 244 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.81 1t3iB1 LYS 244 HE3 -0.06 0.22 -0.30 -0.04 2.99 2.82 1t3iB1 GLU 245 H -0.08 0.10 0.23 -0.55 8.60 8.31 1t3iB1 GLU 245 HA -0.03 0.15 0.31 -0.75 4.29 3.96 1t3iB1 GLU 245 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 1t3iB1 GLU 245 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.01 1t3iB1 GLU 245 HG2 0.00 0.04 -0.25 -0.04 2.34 2.10 1t3iB1 GLU 245 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 1t3iB1 GLU 246 H -0.06 0.07 -0.18 -0.55 8.60 7.88 1t3iB1 GLU 246 HA 0.00 0.09 0.38 -0.75 4.29 4.01 1t3iB1 ILE 247 H -0.11 0.18 -0.27 -0.55 8.25 7.50 1t3iB1 ILE 247 HA 0.05 0.13 0.50 -0.75 4.18 4.10 1t3iB1 ILE 247 HB -0.31 0.08 0.10 -0.04 1.89 1.72 1t3iB1 ILE 247 HG12 -0.15 0.07 -0.02 -0.04 1.49 1.34 1t3iB1 ILE 247 HG13 -0.25 -0.12 0.03 -0.04 1.21 0.84 1t3iB1 ILE 247 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 1t3iB1 ILE 247 HD13 -0.73 0.01 0.06 -0.04 0.88 0.18 1t3iB1 LEU 248 H -0.00 0.42 -0.12 -0.55 8.37 8.11 1t3iB1 LEU 248 HA 0.22 0.05 0.35 -0.75 4.35 4.22 1t3iB1 LEU 248 HB2 0.09 0.03 0.00 -0.04 1.64 1.72 1t3iB1 LEU 248 HB3 0.29 -0.00 -0.05 -0.04 1.64 1.84 1t3iB1 LEU 248 HG -0.06 -0.01 -0.22 -0.04 1.64 1.31 1t3iB1 LEU 248 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1t3iB1 LEU 248 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1t3iB1 GLU 249 H 0.09 0.42 -0.31 -0.55 8.60 8.25 1t3iB1 GLU 249 HA 0.11 0.00 0.38 -0.75 4.29 4.04 1t3iB1 GLU 249 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 1t3iB1 GLU 249 HB3 0.06 0.10 0.09 -0.04 1.99 2.20 1t3iB1 GLU 249 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.23 1t3iB1 GLU 249 HG3 0.05 0.06 -0.13 -0.04 2.34 2.28 1t3iB1 ALA 250 H 0.13 0.22 -0.31 -0.55 8.40 7.89 1t3iB1 ALA 250 HA 0.10 0.04 0.51 -0.75 4.34 4.25 1t3iB1 ALA 250 HB3 0.13 -0.02 0.07 -0.04 1.41 1.55 1t3iB1 MET 251 H 0.27 0.22 -0.29 -0.55 8.47 8.13 1t3iB1 MET 251 HA 0.28 0.08 0.42 -0.75 4.52 4.54 1t3iB1 MET 251 HB2 0.47 0.01 0.06 -0.04 2.15 2.65 1t3iB1 MET 251 HB3 0.42 0.03 -0.15 -0.04 2.03 2.30 1t3iB1 MET 251 HG2 0.53 -0.02 -0.12 -0.04 2.63 2.98 1t3iB1 MET 251 HG3 0.47 0.14 -0.02 -0.04 2.56 3.11 1t3iB1 MET 251 HE3 -0.04 -0.03 -0.11 -0.04 2.10 1.88 1t3iB1 PRO 252 HA 0.12 0.08 0.50 -0.51 4.44 4.63 1t3iB1 PRO 252 HB2 0.15 0.04 0.05 -0.04 2.28 2.49 1t3iB1 PRO 252 HB3 0.11 -0.03 0.12 -0.04 2.02 2.18 1t3iB1 PRO 252 HG2 0.19 -0.01 0.09 -0.04 2.03 2.26 1t3iB1 PRO 252 HG3 0.12 0.02 0.12 -0.04 2.03 2.24 1t3iB1 PRO 252 HD2 0.21 0.06 0.13 -0.04 3.68 4.04 1t3iB1 PRO 252 HD3 0.14 0.16 0.22 -0.04 3.65 4.13 1t3iB1 PRO 253 HA -0.09 0.00 0.33 -0.51 4.44 4.17 1t3iB1 PRO 253 HB2 0.12 0.06 -0.12 -0.04 2.28 2.30 1t3iB1 PRO 253 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1t3iB1 PRO 253 HG2 0.24 0.01 -0.01 -0.04 2.03 2.22 1t3iB1 PRO 253 HG3 0.26 -0.04 0.02 -0.04 2.03 2.23 1t3iB1 PRO 253 HD2 0.11 0.05 0.20 -0.04 3.68 4.01 1t3iB1 PRO 253 HD3 0.03 0.14 0.16 -0.04 3.65 3.95 1t3iB1 PHE 254 H 0.42 0.08 0.09 -0.55 8.34 8.38 1t3iB1 PHE 254 HA 0.19 0.19 0.69 -0.75 4.62 4.93 1t3iB1 PHE 254 HB2 0.22 0.07 0.07 -0.04 3.15 3.47 1t3iB1 PHE 254 HB3 0.10 -0.14 0.25 -0.04 3.06 3.23 1t3iB1 PHE 254 HD2 -0.10 0.06 0.01 -0.04 7.28 7.21 1t3iB1 PHE 254 HE2 -0.25 -0.04 -0.08 -0.04 7.38 6.97 1t3iB1 PHE 254 HZ -0.16 -0.06 -0.10 -0.04 7.32 6.97 1t3iB1 PHE 255 H 0.14 0.07 0.13 -0.55 8.34 8.12 1t3iB1 PHE 255 HA -0.27 0.08 0.54 -0.75 4.62 4.22 1t3iB1 PHE 255 HB2 -0.06 -0.01 0.07 -0.04 3.15 3.11 1t3iB1 PHE 255 HB3 -0.12 0.05 -0.05 -0.04 3.06 2.89 1t3iB1 PHE 255 HD2 -0.56 0.05 -0.12 -0.04 7.28 6.61 1t3iB1 PHE 255 HE2 -0.55 -0.02 -0.03 -0.04 7.38 6.74 1t3iB1 PHE 255 HZ -0.17 -0.06 -0.02 -0.04 7.32 7.03 1t3iB1 GLY 256 H -0.08 0.14 0.17 -0.55 8.43 8.12 1t3iB1 GLY 256 HA2 -0.11 0.23 0.82 -0.51 4.01 4.44 1t3iB1 GLY 256 HA3 -0.19 0.04 0.23 -0.51 4.01 3.59 1t3iB1 GLY 257 H -0.18 0.28 0.12 -0.55 8.43 8.10 1t3iB1 GLY 257 HA2 -0.12 0.03 0.24 -0.51 4.01 3.64 1t3iB1 GLY 257 HA3 -0.08 0.13 0.75 -0.51 4.01 4.30 1t3iB1 GLY 258 H -0.05 0.11 0.15 -0.55 8.43 8.10 1t3iB1 GLY 258 HA2 -0.05 0.09 0.43 -0.51 4.01 3.98 1t3iB1 GLY 258 HA3 -0.03 0.04 0.37 -0.51 4.01 3.88 1t3iB1 GLU 259 H -0.02 0.14 0.15 -0.55 8.60 8.32 1t3iB1 GLU 259 HA -0.00 0.02 0.42 -0.75 4.29 3.97 1t3iB1 GLU 259 HB2 0.05 0.30 0.18 -0.04 2.09 2.58 1t3iB1 GLU 259 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 1t3iB1 GLU 259 HG2 0.00 -0.27 -0.69 -0.04 2.34 1.34 1t3iB1 GLU 259 HG3 0.01 0.17 -0.42 -0.04 2.34 2.07 1t3iB1 MET 260 H 0.01 0.27 -0.54 -0.55 8.47 7.67 1t3iB1 MET 260 HA 0.08 0.29 0.75 -0.75 4.52 4.89 1t3iB1 MET 260 HB2 0.03 0.12 0.09 -0.04 2.15 2.35 1t3iB1 MET 260 HB3 0.07 0.06 -0.36 -0.04 2.03 1.77 1t3iB1 MET 260 HG2 0.03 0.08 -0.19 -0.04 2.63 2.51 1t3iB1 MET 260 HG3 -0.00 0.03 -0.15 -0.04 2.56 2.39 1t3iB1 MET 260 HE3 0.04 0.04 0.00 -0.04 2.10 2.15 1t3iB1 ILE 261 H 0.01 -0.04 -0.22 -0.55 8.25 7.44 1t3iB1 ILE 261 HA 0.11 0.20 0.90 -0.75 4.18 4.63 1t3iB1 ILE 261 HB 0.08 0.02 0.02 -0.04 1.89 1.97 1t3iB1 ILE 261 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.23 1t3iB1 ILE 261 HG13 -0.02 -0.13 -0.05 -0.04 1.21 0.97 1t3iB1 ILE 261 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 1t3iB1 ILE 261 HD13 -0.04 -0.02 -0.56 -0.04 0.88 0.22 1t3iB1 ALA 262 H 0.09 0.57 0.16 -0.55 8.40 8.67 1t3iB1 ALA 262 HA 0.02 0.13 0.70 -0.75 4.34 4.43 1t3iB1 ALA 262 HB3 0.05 0.01 -0.15 -0.04 1.41 1.28 1t3iB1 GLU 263 H 0.06 0.19 0.26 -0.55 8.60 8.56 1t3iB1 GLU 263 HA -0.13 0.19 0.76 -0.75 4.29 4.35 1t3iB1 GLU 263 HB2 0.11 -0.05 -0.02 -0.04 2.09 2.10 1t3iB1 GLU 263 HB3 -0.36 0.03 -0.05 -0.04 1.99 1.57 1t3iB1 GLU 263 HG2 -0.07 0.13 -0.02 -0.04 2.34 2.34 1t3iB1 GLU 263 HG3 0.03 -0.04 -0.31 -0.04 2.34 1.98 1t3iB1 VAL 264 H -0.37 0.27 0.16 -0.55 8.24 7.75 1t3iB1 VAL 264 HA -0.05 0.18 1.10 -0.75 4.13 4.59 1t3iB1 VAL 264 HB -0.19 -0.04 0.07 -0.04 2.12 1.91 1t3iB1 VAL 264 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.74 1t3iB1 VAL 264 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.64 1t3iB1 PHE 265 H -0.02 0.78 0.38 -0.55 8.34 8.93 1t3iB1 PHE 265 HA -0.23 0.16 0.84 -0.75 4.62 4.64 1t3iB1 PHE 265 HB2 -0.32 0.01 0.06 -0.04 3.15 2.86 1t3iB1 PHE 265 HB3 -0.05 -0.10 0.15 -0.04 3.06 3.03 1t3iB1 PHE 265 HD2 -0.33 0.04 -0.12 -0.04 7.28 6.83 1t3iB1 PHE 265 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.20 1t3iB1 PHE 265 HZ 0.01 0.02 -0.08 -0.04 7.32 7.22 1t3iB1 PHE 266 H 0.12 0.14 0.16 -0.55 8.34 8.21 1t3iB1 PHE 266 HA 0.06 0.12 0.44 -0.75 4.62 4.49 1t3iB1 PHE 266 HB2 0.08 -0.03 0.13 -0.04 3.15 3.29 1t3iB1 PHE 266 HB3 0.06 0.05 0.05 -0.04 3.06 3.17 1t3iB1 PHE 266 HD2 0.05 0.01 0.06 -0.04 7.28 7.35 1t3iB1 PHE 266 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1t3iB1 PHE 266 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 1t3iB1 ASP 267 H 0.26 -0.03 -0.18 -0.55 8.40 7.91 1t3iB1 ASP 267 HA 0.18 0.28 0.86 -0.75 4.63 5.20 1t3iB1 ASP 267 HB2 0.13 0.04 0.11 -0.04 2.71 2.95 1t3iB1 ASP 267 HB3 0.15 -0.03 -0.00 -0.04 2.70 2.78 1t3iB1 HIS 268 H 0.13 0.22 -0.14 -0.55 8.41 8.07 1t3iB1 HIS 268 HA 0.15 0.12 0.37 -0.75 4.63 4.52 1t3iB1 HIS 268 HB2 -0.06 0.05 0.16 -0.04 3.26 3.37 1t3iB1 HIS 268 HB3 0.01 0.21 -0.16 -0.04 3.20 3.22 1t3iB1 HIS 268 HD2 -0.05 0.19 -0.23 -0.04 6.97 6.83 1t3iB1 HIS 268 HE1 -0.74 -0.02 -0.11 -0.04 7.75 6.83 1t3iB1 PHE 269 H -0.12 0.32 0.22 -0.55 8.34 8.21 1t3iB1 PHE 269 HA -0.04 0.12 0.94 -0.75 4.62 4.88 1t3iB1 PHE 269 HB2 -0.01 0.07 0.19 -0.04 3.15 3.36 1t3iB1 PHE 269 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1t3iB1 PHE 269 HD2 0.04 0.01 -0.24 -0.04 7.28 7.05 1t3iB1 PHE 269 HE2 0.04 0.04 -0.09 -0.04 7.38 7.34 1t3iB1 PHE 269 HZ 0.05 0.08 -0.06 -0.04 7.32 7.35 1t3iB1 THR 270 H 0.19 0.60 0.42 -0.55 8.28 8.93 1t3iB1 THR 270 HA -0.03 0.22 0.95 -0.75 4.39 4.78 1t3iB1 THR 270 HB 0.08 0.12 0.09 -0.04 4.32 4.57 1t3iB1 THR 270 HG23 0.19 0.01 -0.13 -0.04 1.22 1.24 1t3iB1 THR 271 H 0.04 0.18 0.17 -0.55 8.28 8.12 1t3iB1 THR 271 HA 0.18 0.12 0.83 -0.75 4.39 4.77 1t3iB1 THR 271 HB 0.04 0.16 0.14 -0.04 4.32 4.62 1t3iB1 THR 271 HG23 0.19 -0.01 0.02 -0.04 1.22 1.38 1t3iB1 GLY 272 H 0.07 0.80 0.19 -0.55 8.43 8.94 1t3iB1 GLY 272 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 1t3iB1 GLY 272 HA3 0.08 0.11 0.05 -0.51 4.01 3.73 1t3iB1 GLU 273 H 0.10 0.06 0.09 -0.55 8.60 8.30 1t3iB1 GLU 273 HA 0.05 0.15 0.49 -0.75 4.29 4.23 1t3iB1 GLU 273 HB2 0.14 -0.00 0.07 -0.04 2.09 2.25 1t3iB1 GLU 273 HB3 0.07 -0.00 0.14 -0.04 1.99 2.16 1t3iB1 GLU 273 HG2 0.06 -0.03 0.06 -0.04 2.34 2.38 1t3iB1 GLU 273 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1t3iB1 LEU 274 H 0.04 0.12 0.14 -0.55 8.37 8.12 1t3iB1 LEU 274 HA 0.02 -0.01 0.39 -0.75 4.35 4.00 1t3iB1 LEU 274 HB2 0.02 -0.08 0.11 -0.04 1.64 1.65 1t3iB1 LEU 274 HB3 0.03 0.23 0.10 -0.04 1.64 1.96 1t3iB1 LEU 274 HG 0.07 0.01 0.00 -0.04 1.64 1.68 1t3iB1 LEU 274 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.89 1t3iB1 LEU 274 HD23 0.22 0.05 -0.14 -0.04 0.89 0.98 1t3iB1 PRO 275 HA 0.03 0.08 0.37 -0.51 4.44 4.41 1t3iB1 PRO 275 HB2 -0.10 0.01 0.11 -0.04 2.28 2.25 1t3iB1 PRO 275 HB3 -0.10 0.13 0.08 -0.04 2.02 2.09 1t3iB1 PRO 275 HG2 -0.39 -0.01 0.00 -0.04 2.03 1.59 1t3iB1 PRO 275 HG3 -0.25 0.07 0.11 -0.04 2.03 1.92 1t3iB1 PRO 275 HD2 -0.85 0.07 0.38 -0.04 3.68 3.23 1t3iB1 PRO 275 HD3 -0.21 0.03 0.11 -0.04 3.65 3.53 1t3iB1 HIS 276 H -0.65 0.25 -0.13 -0.55 8.41 7.33 1t3iB1 HIS 276 HA 0.08 -0.01 0.37 -0.75 4.63 4.32 1t3iB1 HIS 276 HB2 0.04 0.11 -0.01 -0.04 3.26 3.35 1t3iB1 HIS 276 HB3 0.05 0.15 0.13 -0.04 3.20 3.48 1t3iB1 HIS 276 HD2 0.04 0.03 -0.15 -0.04 6.97 6.84 1t3iB1 HIS 276 HE1 0.08 -0.05 0.02 -0.04 7.75 7.77 1t3iB1 LYS 277 H 0.03 0.20 -0.55 -0.55 8.42 7.55 1t3iB1 LYS 277 HA -0.03 0.12 0.35 -0.75 4.32 4.00 1t3iB1 LYS 277 HB2 -0.09 0.19 -0.18 -0.04 1.87 1.75 1t3iB1 LYS 277 HB3 -0.32 -0.09 -0.16 -0.04 1.79 1.18 1t3iB1 LYS 277 HG2 -0.48 -0.09 -0.07 -0.04 1.46 0.78 1t3iB1 LYS 277 HG3 -0.17 -0.01 0.01 -0.04 1.46 1.25 1t3iB1 LYS 277 HD2 -1.38 -0.06 -0.20 -0.04 1.69 0.01 1t3iB1 LYS 277 HD3 -0.48 0.02 -0.16 -0.04 1.68 1.02 1t3iB1 LYS 277 HE2 -0.07 -0.08 -0.03 -0.04 2.99 2.77 1t3iB1 LYS 277 HE3 -0.06 -0.17 -0.08 -0.04 2.99 2.63 1t3iB1 PHE 278 H 0.12 0.43 -0.35 -0.55 8.34 8.00 1t3iB1 PHE 278 HA 0.10 0.17 0.92 -0.75 4.62 5.06 1t3iB1 PHE 278 HB2 0.05 0.06 0.03 -0.04 3.15 3.24 1t3iB1 PHE 278 HB3 0.07 -0.11 0.14 -0.04 3.06 3.11 1t3iB1 PHE 278 HD2 0.10 -0.10 -0.03 -0.04 7.28 7.21 1t3iB1 PHE 278 HE2 0.11 0.17 -0.14 -0.04 7.38 7.48 1t3iB1 PHE 278 HZ 0.13 0.20 -0.23 -0.04 7.32 7.38 1t3iB1 GLU 279 H 0.14 0.59 -0.26 -0.55 8.60 8.54 1t3iB1 GLU 279 HA 0.16 0.09 0.91 -0.75 4.29 4.70 1t3iB1 GLU 279 HB2 0.19 0.03 0.13 -0.04 2.09 2.40 1t3iB1 GLU 279 HB3 0.21 -0.05 0.00 -0.04 1.99 2.11 1t3iB1 GLU 279 HG2 0.17 0.11 -0.15 -0.04 2.34 2.43 1t3iB1 GLU 279 HG3 0.14 0.11 -0.19 -0.04 2.34 2.37 1t3iB1 ALA 280 H 0.16 0.11 -0.04 -0.55 8.40 8.08 1t3iB1 ALA 280 HA 0.07 0.24 0.69 -0.75 4.34 4.58 1t3iB1 ALA 280 HB3 0.13 0.01 -0.31 -0.04 1.41 1.20 1t3iB1 GLY 281 H 0.03 0.62 0.07 -0.55 8.43 8.60 1t3iB1 GLY 281 HA2 0.00 -0.12 0.28 -0.51 4.01 3.66 1t3iB1 GLY 281 HA3 0.02 0.10 0.43 -0.51 4.01 4.06 1t3iB1 THR 282 H 0.01 0.05 0.10 -0.55 8.28 7.89 1t3iB1 THR 282 HA -0.01 0.04 0.42 -0.75 4.39 4.08 1t3iB1 THR 282 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 1t3iB1 THR 282 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 1t3iB1 PRO 283 HA 0.07 0.18 0.42 -0.51 4.44 4.59 1t3iB1 PRO 283 HB2 0.10 -0.04 -0.06 -0.04 2.28 2.24 1t3iB1 PRO 283 HB3 0.15 0.14 0.02 -0.04 2.02 2.29 1t3iB1 PRO 283 HG2 -0.39 -0.11 -0.05 -0.04 2.03 1.43 1t3iB1 PRO 283 HG3 -0.36 0.07 0.02 -0.04 2.03 1.72 1t3iB1 PRO 283 HD2 -0.11 -0.06 0.22 -0.04 3.68 3.69 1t3iB1 PRO 283 HD3 -0.02 0.31 0.18 -0.04 3.65 4.08 1t3iB1 ALA 284 H 0.06 0.22 0.02 -0.55 8.40 8.15 1t3iB1 ALA 284 HA 0.02 0.13 0.62 -0.75 4.34 4.35 1t3iB1 ALA 284 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1t3iB1 ILE 285 H -0.09 0.51 -0.20 -0.55 8.25 7.92 1t3iB1 ILE 285 HA -0.13 0.08 0.30 -0.75 4.18 3.68 1t3iB1 ILE 285 HB -0.19 -0.07 0.12 -0.04 1.89 1.72 1t3iB1 ILE 285 HG12 -0.53 -0.01 -0.00 -0.04 1.49 0.91 1t3iB1 ILE 285 HG13 -0.21 0.14 -0.06 -0.04 1.21 1.03 1t3iB1 ILE 285 HG23 -0.34 0.03 -0.14 -0.04 0.93 0.44 1t3iB1 ILE 285 HD13 -0.06 0.02 0.05 -0.04 0.88 0.85 1t3iB1 ALA 286 H -0.30 0.17 -0.01 -0.55 8.40 7.70 1t3iB1 ALA 286 HA -0.81 0.11 0.40 -0.75 4.34 3.29 1t3iB1 ALA 286 HB3 -0.49 0.03 0.07 -0.04 1.41 0.97 1t3iB1 GLU 287 H -0.07 0.08 -0.38 -0.55 8.60 7.68 1t3iB1 GLU 287 HA -0.02 0.06 0.39 -0.75 4.29 3.96 1t3iB1 GLU 287 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.13 1t3iB1 GLU 287 HB3 0.01 0.05 -0.11 -0.04 1.99 1.89 1t3iB1 GLU 287 HG2 0.05 0.10 -0.02 -0.04 2.34 2.43 1t3iB1 GLU 287 HG3 0.06 0.01 -0.02 -0.04 2.34 2.34 1t3iB1 ALA 288 H -0.09 0.51 -0.17 -0.55 8.40 8.10 1t3iB1 ALA 288 HA -0.22 0.02 0.47 -0.75 4.34 3.85 1t3iB1 ALA 288 HB3 -0.31 0.03 0.10 -0.04 1.41 1.18 1t3iB1 ILE 289 H -0.13 0.51 -0.11 -0.55 8.25 7.96 1t3iB1 ILE 289 HA -0.09 0.07 0.42 -0.75 4.18 3.83 1t3iB1 ILE 289 HB -0.21 0.12 0.13 -0.04 1.89 1.89 1t3iB1 ILE 289 HG12 -0.03 0.06 -0.30 -0.04 1.49 1.18 1t3iB1 ILE 289 HG13 -0.08 0.11 0.03 -0.04 1.21 1.23 1t3iB1 ILE 289 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1t3iB1 ILE 289 HD13 -0.30 -0.02 -0.09 -0.04 0.88 0.43 1t3iB1 ALA 290 H -0.09 0.44 -0.27 -0.55 8.40 7.93 1t3iB1 ALA 290 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1t3iB1 ALA 290 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 1t3iB1 LEU 291 H -0.06 0.45 -0.21 -0.55 8.37 8.00 1t3iB1 LEU 291 HA -0.01 0.02 0.45 -0.75 4.35 4.05 1t3iB1 LEU 291 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 1t3iB1 LEU 291 HB3 -0.09 0.18 0.19 -0.04 1.64 1.89 1t3iB1 LEU 291 HG -0.05 0.00 -0.28 -0.04 1.64 1.28 1t3iB1 LEU 291 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1t3iB1 LEU 291 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.78 1t3iB1 GLY 292 H -0.07 0.48 -0.30 -0.55 8.43 7.99 1t3iB1 GLY 292 HA2 -0.06 -0.01 0.42 -0.51 4.01 3.85 1t3iB1 GLY 292 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 1t3iB1 ALA 293 H -0.03 0.38 -0.24 -0.55 8.40 7.96 1t3iB1 ALA 293 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1t3iB1 ALA 293 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1t3iB1 ALA 294 H -0.02 0.46 -0.23 -0.55 8.40 8.06 1t3iB1 ALA 294 HA 0.04 -0.02 0.44 -0.75 4.34 4.05 1t3iB1 ALA 294 HB3 0.01 0.10 0.04 -0.04 1.41 1.52 1t3iB1 VAL 295 H -0.08 0.62 -0.10 -0.55 8.24 8.13 1t3iB1 VAL 295 HA -0.31 0.02 0.41 -0.75 4.13 3.49 1t3iB1 VAL 295 HB -0.11 0.11 0.12 -0.04 2.12 2.20 1t3iB1 VAL 295 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.66 1t3iB1 VAL 295 HG23 -0.39 0.03 -0.04 -0.04 0.95 0.51 1t3iB1 ASP 296 H -0.00 0.54 -0.20 -0.55 8.40 8.19 1t3iB1 ASP 296 HA 0.02 0.01 0.41 -0.75 4.63 4.32 1t3iB1 ASP 296 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 1t3iB1 ASP 296 HB3 0.01 -0.05 0.00 -0.04 2.70 2.63 1t3iB1 TYR 297 H 0.14 0.60 -0.17 -0.55 8.29 8.31 1t3iB1 TYR 297 HA -0.02 -0.01 0.41 -0.75 4.56 4.19 1t3iB1 TYR 297 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 1t3iB1 TYR 297 HB3 0.02 0.17 0.21 -0.04 2.98 3.35 1t3iB1 TYR 297 HD2 0.03 0.03 -0.09 -0.04 7.15 7.08 1t3iB1 TYR 297 HE2 0.16 -0.02 -0.01 -0.04 6.85 6.93 1t3iB1 LEU 298 H 0.17 0.67 -0.08 -0.55 8.37 8.58 1t3iB1 LEU 298 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1t3iB1 LEU 298 HB2 0.13 0.11 0.16 -0.04 1.64 1.99 1t3iB1 LEU 298 HB3 0.24 -0.07 -0.01 -0.04 1.64 1.76 1t3iB1 LEU 298 HG 0.25 0.16 0.08 -0.04 1.64 2.08 1t3iB1 LEU 298 HD13 0.13 0.01 -0.04 -0.04 0.93 0.99 1t3iB1 LEU 298 HD23 0.33 -0.02 -0.01 -0.04 0.89 1.15 1t3iB1 THR 299 H 0.08 0.72 -0.10 -0.55 8.28 8.44 1t3iB1 THR 299 HA 0.09 -0.11 0.44 -0.75 4.39 4.05 1t3iB1 THR 299 HB 0.05 0.09 0.15 -0.04 4.32 4.57 1t3iB1 THR 299 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1t3iB1 ASP 300 H -0.06 0.55 -0.27 -0.55 8.40 8.07 1t3iB1 ASP 300 HA -0.07 -0.01 0.40 -0.75 4.63 4.20 1t3iB1 ASP 300 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 1t3iB1 ASP 300 HB3 -0.22 0.15 0.18 -0.04 2.70 2.77 1t3iB1 LEU 301 H -0.23 0.36 -0.20 -0.55 8.37 7.75 1t3iB1 LEU 301 HA -0.20 0.02 0.52 -0.75 4.35 3.94 1t3iB1 LEU 301 HB2 -0.30 0.11 0.14 -0.04 1.64 1.54 1t3iB1 LEU 301 HB3 -0.30 -0.10 0.00 -0.04 1.64 1.20 1t3iB1 LEU 301 HG -0.65 0.17 0.06 -0.04 1.64 1.17 1t3iB1 LEU 301 HD13 -0.71 -0.04 -0.04 -0.04 0.93 0.11 1t3iB1 LEU 301 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 1t3iB1 GLY 302 H -0.08 0.62 -0.12 -0.55 8.43 8.31 1t3iB1 GLY 302 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 1t3iB1 GLY 302 HA3 -0.05 0.11 0.78 -0.51 4.01 4.34 1t3iB1 MET 303 H -0.01 0.23 0.14 -0.55 8.47 8.28 1t3iB1 MET 303 HA 0.06 0.12 0.34 -0.75 4.52 4.29 1t3iB1 MET 303 HB2 -0.08 -0.03 0.09 -0.04 2.15 2.09 1t3iB1 MET 303 HB3 -0.02 0.02 -0.16 -0.04 2.03 1.82 1t3iB1 MET 303 HG2 0.02 0.00 0.01 -0.04 2.63 2.62 1t3iB1 MET 303 HG3 -0.19 0.07 -0.07 -0.04 2.56 2.33 1t3iB1 MET 303 HE3 0.22 0.02 -0.47 -0.04 2.10 1.82 1t3iB1 GLU 304 H -0.03 0.12 -0.16 -0.55 8.60 7.98 1t3iB1 GLU 304 HA 0.01 0.11 0.51 -0.75 4.29 4.16 1t3iB1 ASN 305 H -0.00 0.20 -0.25 -0.55 8.53 7.93 1t3iB1 ASN 305 HA 0.02 0.02 0.52 -0.75 4.76 4.57 1t3iB1 ASN 305 HB2 -0.04 0.32 0.12 -0.04 2.88 3.23 1t3iB1 ASN 305 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 1t3iB1 ASN 305 HD21 -0.04 -0.08 0.10 -0.04 7.03 6.97 1t3iB1 ASN 305 HD22 -0.06 0.72 0.35 -0.04 7.74 8.72 1t3iB1 ILE 306 H 0.03 0.57 -0.11 -0.55 8.25 8.19 1t3iB1 ILE 306 HA 0.12 -0.04 0.44 -0.75 4.18 3.96 1t3iB1 ILE 306 HB 0.12 0.11 0.16 -0.04 1.89 2.24 1t3iB1 ILE 306 HG12 -0.32 -0.12 0.03 -0.04 1.49 1.04 1t3iB1 ILE 306 HG13 -0.15 0.12 -0.06 -0.04 1.21 1.08 1t3iB1 ILE 306 HG23 0.38 0.02 -0.04 -0.04 0.93 1.25 1t3iB1 ILE 306 HD13 -0.10 0.00 -0.04 -0.04 0.88 0.70 1t3iB1 HIS 307 H 0.19 0.61 -0.11 -0.55 8.41 8.56 1t3iB1 HIS 307 HA 0.12 0.04 0.47 -0.75 4.63 4.50 1t3iB1 HIS 307 HB2 0.01 0.20 0.29 -0.04 3.26 3.72 1t3iB1 HIS 307 HB3 -0.02 0.02 0.25 -0.04 3.20 3.40 1t3iB1 HIS 307 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.82 1t3iB1 HIS 307 HE1 0.14 0.03 -0.03 -0.04 7.75 7.85 1t3iB1 ASN 308 H 0.07 0.61 -0.10 -0.55 8.53 8.57 1t3iB1 ASN 308 HA -0.12 -0.00 0.43 -0.75 4.76 4.31 1t3iB1 ASN 308 HB2 0.04 0.09 0.23 -0.04 2.88 3.20 1t3iB1 ASN 308 HB3 0.02 -0.07 0.05 -0.04 2.79 2.76 1t3iB1 ASN 308 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1t3iB1 ASN 308 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.67 1t3iB1 TYR 309 H 0.17 0.60 -0.17 -0.55 8.29 8.35 1t3iB1 TYR 309 HA 0.01 -0.02 0.51 -0.75 4.56 4.31 1t3iB1 TYR 309 HB2 0.02 0.03 0.20 -0.04 3.06 3.27 1t3iB1 TYR 309 HB3 0.06 0.17 0.22 -0.04 2.98 3.40 1t3iB1 TYR 309 HD2 0.07 0.05 0.10 -0.04 7.15 7.32 1t3iB1 TYR 309 HE2 0.04 0.11 0.08 -0.04 6.85 7.04 1t3iB1 GLU 310 H 0.09 0.67 -0.04 -0.55 8.60 8.77 1t3iB1 GLU 310 HA -0.16 -0.05 0.40 -0.75 4.29 3.72 1t3iB1 GLU 310 HB2 0.07 0.18 0.16 -0.04 2.09 2.46 1t3iB1 GLU 310 HB3 0.02 -0.10 0.03 -0.04 1.99 1.90 1t3iB1 GLU 310 HG2 0.17 -0.13 -0.10 -0.04 2.34 2.23 1t3iB1 GLU 310 HG3 0.27 0.36 0.06 -0.04 2.34 2.99 1t3iB1 VAL 311 H -0.15 0.61 -0.19 -0.55 8.24 7.96 1t3iB1 VAL 311 HA -0.13 0.04 0.45 -0.75 4.13 3.74 1t3iB1 VAL 311 HB -0.12 0.16 0.19 -0.04 2.12 2.31 1t3iB1 VAL 311 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 1t3iB1 VAL 311 HG23 -0.44 0.07 0.06 -0.04 0.95 0.60 1t3iB1 GLU 312 H -0.05 0.45 -0.16 -0.55 8.60 8.29 1t3iB1 GLU 312 HA 0.09 0.02 0.43 -0.75 4.29 4.07 1t3iB1 GLU 312 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 1t3iB1 GLU 312 HB3 -0.09 0.19 0.26 -0.04 1.99 2.31 1t3iB1 GLU 312 HG2 -0.04 -0.06 -0.21 -0.04 2.34 1.99 1t3iB1 GLU 312 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1t3iB1 LEU 313 H -0.23 0.52 -0.09 -0.55 8.37 8.03 1t3iB1 LEU 313 HA -0.03 -0.04 0.41 -0.75 4.35 3.93 1t3iB1 LEU 313 HB2 -0.18 0.15 0.08 -0.04 1.64 1.66 1t3iB1 LEU 313 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 1t3iB1 LEU 313 HG -0.91 0.17 0.03 -0.04 1.64 0.89 1t3iB1 LEU 313 HD13 -0.23 0.03 -0.13 -0.04 0.93 0.55 1t3iB1 LEU 313 HD23 -0.16 -0.04 -0.12 -0.04 0.89 0.53 1t3iB1 THR 314 H -0.04 0.56 -0.29 -0.55 8.28 7.96 1t3iB1 THR 314 HA 0.12 -0.01 0.42 -0.75 4.39 4.17 1t3iB1 THR 314 HB -0.18 0.10 0.17 -0.04 4.32 4.37 1t3iB1 THR 314 HG23 -0.16 -0.00 -0.05 -0.04 1.22 0.96 1t3iB1 HIS 315 H 0.05 0.57 -0.06 -0.55 8.41 8.43 1t3iB1 HIS 315 HA 0.05 0.02 0.47 -0.75 4.63 4.41 1t3iB1 HIS 315 HB2 0.04 0.13 0.16 -0.04 3.26 3.55 1t3iB1 HIS 315 HB3 0.04 -0.04 -0.02 -0.04 3.20 3.14 1t3iB1 HIS 315 HD2 -0.03 0.13 -0.06 -0.04 6.97 6.97 1t3iB1 HIS 315 HE1 -0.06 0.10 -0.25 -0.04 7.75 7.49 1t3iB1 TYR 316 H 0.26 0.42 -0.23 -0.55 8.29 8.19 1t3iB1 TYR 316 HA 0.07 0.02 0.38 -0.75 4.56 4.27 1t3iB1 TYR 316 HB2 0.04 0.10 0.15 -0.04 3.06 3.31 1t3iB1 TYR 316 HB3 0.03 0.10 0.14 -0.04 2.98 3.21 1t3iB1 TYR 316 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 1t3iB1 TYR 316 HE2 0.02 0.04 -0.00 -0.04 6.85 6.87 1t3iB1 LEU 317 H 0.20 0.64 -0.12 -0.55 8.37 8.55 1t3iB1 LEU 317 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 1t3iB1 LEU 317 HB2 0.13 -0.02 0.06 -0.04 1.64 1.76 1t3iB1 LEU 317 HB3 0.22 0.13 0.14 -0.04 1.64 2.09 1t3iB1 LEU 317 HG -0.16 0.02 -0.29 -0.04 1.64 1.16 1t3iB1 LEU 317 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.95 1t3iB1 LEU 317 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 1t3iB1 TRP 318 H 0.36 0.66 -0.08 -0.55 7.97 8.36 1t3iB1 TRP 318 HA -0.08 0.02 0.46 -0.75 4.62 4.26 1t3iB1 TRP 318 HB2 -0.08 0.10 0.19 -0.04 3.23 3.40 1t3iB1 TRP 318 HB3 -0.09 -0.07 0.03 -0.04 3.23 3.07 1t3iB1 TRP 318 HD1 -0.07 0.09 0.10 -0.04 7.22 7.30 1t3iB1 TRP 318 HE1 -0.04 0.39 0.12 -0.04 10.20 10.63 1t3iB1 TRP 318 HE3 -0.10 -0.08 0.01 -0.04 7.59 7.38 1t3iB1 TRP 318 HZ2 -0.00 0.05 0.09 -0.04 7.44 7.54 1t3iB1 TRP 318 HZ3 -0.06 -0.01 -0.19 -0.04 7.13 6.83 1t3iB1 TRP 318 HH2 -0.01 0.20 -0.36 -0.04 7.19 6.98 1t3iB1 GLN 319 H 0.10 0.66 -0.13 -0.55 8.47 8.54 1t3iB1 GLN 319 HA 0.02 0.01 0.43 -0.75 4.36 4.07 1t3iB1 GLN 319 HB2 -0.08 0.07 0.15 -0.04 2.15 2.25 1t3iB1 GLN 319 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.88 1t3iB1 GLN 319 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 1t3iB1 GLN 319 HG3 0.11 0.06 0.10 -0.04 2.39 2.62 1t3iB1 GLN 319 HE21 0.09 -0.07 -0.09 -0.04 6.97 6.86 1t3iB1 GLN 319 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.62 1t3iB1 GLY 320 H -0.17 0.48 -0.23 -0.55 8.43 7.97 1t3iB1 GLY 320 HA2 -0.19 0.01 0.35 -0.51 4.01 3.67 1t3iB1 GLY 320 HA3 -0.23 0.03 0.28 -0.51 4.01 3.58 1t3iB1 LEU 321 H -0.23 0.62 -0.05 -0.55 8.37 8.17 1t3iB1 LEU 321 HA -0.34 0.01 0.45 -0.75 4.35 3.71 1t3iB1 LEU 321 HB2 -0.51 0.06 0.09 -0.04 1.64 1.24 1t3iB1 LEU 321 HB3 -0.55 -0.05 -0.06 -0.04 1.64 0.93 1t3iB1 LEU 321 HG -0.29 0.12 0.03 -0.04 1.64 1.45 1t3iB1 LEU 321 HD13 -0.52 -0.02 -0.13 -0.04 0.93 0.22 1t3iB1 LEU 321 HD23 -0.61 -0.03 -0.07 -0.04 0.89 0.13 1t3iB1 GLY 322 H -0.15 0.69 -0.17 -0.55 8.43 8.25 1t3iB1 GLY 322 HA2 -0.13 0.01 0.37 -0.51 4.01 3.75 1t3iB1 GLY 322 HA3 -0.05 0.03 0.31 -0.51 4.01 3.79 1t3iB1 GLN 323 H -0.13 0.29 -0.73 -0.55 8.47 7.36 1t3iB1 GLN 323 HA -0.07 0.11 0.68 -0.75 4.36 4.32 1t3iB1 GLN 323 HB2 -0.10 0.14 0.10 -0.04 2.15 2.24 1t3iB1 GLN 323 HB3 -0.07 -0.11 0.17 -0.04 2.02 1.96 1t3iB1 GLN 323 HG2 -0.05 -0.06 -0.02 -0.04 2.40 2.23 1t3iB1 GLN 323 HG3 -0.06 0.08 -0.08 -0.04 2.39 2.28 1t3iB1 GLN 323 HE21 -0.05 -0.10 -0.06 -0.04 6.97 6.72 1t3iB1 GLN 323 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1t3iB1 ILE 324 H -0.15 0.54 -0.44 -0.55 8.25 7.66 1t3iB1 ILE 324 HA -0.10 0.11 0.80 -0.75 4.18 4.24 1t3iB1 ILE 324 HB -0.22 0.15 0.22 -0.04 1.89 2.00 1t3iB1 ILE 324 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.27 1t3iB1 ILE 324 HG13 -0.19 0.20 -0.09 -0.04 1.21 1.09 1t3iB1 ILE 324 HG23 -0.13 -0.08 -0.06 -0.04 0.93 0.62 1t3iB1 ILE 324 HD13 -0.28 -0.04 -0.03 -0.04 0.88 0.48 1t3iB1 PRO 325 HA -0.05 0.17 0.39 -0.51 4.44 4.44 1t3iB1 PRO 325 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.21 1t3iB1 PRO 325 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1t3iB1 PRO 325 HG2 -0.04 -0.05 0.07 -0.04 2.03 1.96 1t3iB1 PRO 325 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 1t3iB1 PRO 325 HD2 -0.06 0.06 0.25 -0.04 3.68 3.89 1t3iB1 PRO 325 HD3 -0.06 0.26 0.06 -0.04 3.65 3.87 1t3iB1 GLN 326 H -0.05 0.07 -0.25 -0.55 8.47 7.69 1t3iB1 GLN 326 HA -0.02 0.11 0.51 -0.75 4.36 4.21 1t3iB1 GLN 326 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 1t3iB1 GLN 326 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.04 1t3iB1 GLN 326 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 1t3iB1 GLN 326 HG3 -0.00 0.02 0.00 -0.04 2.39 2.36 1t3iB1 GLN 326 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.93 1t3iB1 GLN 326 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1t3iB1 LEU 327 H -0.09 0.43 -0.28 -0.55 8.37 7.88 1t3iB1 LEU 327 HA -0.03 0.18 0.85 -0.75 4.35 4.60 1t3iB1 LEU 327 HB2 -0.19 0.33 0.12 -0.04 1.64 1.85 1t3iB1 LEU 327 HB3 -0.21 -0.05 -0.19 -0.04 1.64 1.15 1t3iB1 LEU 327 HG -0.19 -0.08 -0.16 -0.04 1.64 1.16 1t3iB1 LEU 327 HD13 -0.09 -0.03 -0.19 -0.04 0.93 0.58 1t3iB1 LEU 327 HD23 -0.53 0.01 -0.03 -0.04 0.89 0.30 1t3iB1 ARG 328 H -0.07 0.41 0.32 -0.55 8.46 8.57 1t3iB1 ARG 328 HA -0.17 0.17 0.85 -0.75 4.34 4.43 1t3iB1 ARG 328 HB2 -0.11 0.04 0.04 -0.04 1.90 1.84 1t3iB1 ARG 328 HB3 -0.17 -0.05 0.25 -0.04 1.80 1.79 1t3iB1 ARG 328 HG2 -0.17 -0.03 -0.02 -0.04 1.67 1.41 1t3iB1 ARG 328 HG3 -0.88 -0.03 -0.30 -0.04 1.67 0.42 1t3iB1 ARG 328 HD2 -0.20 0.10 0.01 -0.04 3.22 3.08 1t3iB1 ARG 328 HD3 -0.08 -0.00 0.04 -0.04 3.22 3.13 1t3iB1 LEU 329 H -0.22 0.20 0.10 -0.55 8.37 7.91 1t3iB1 LEU 329 HA -0.31 0.16 0.91 -0.75 4.35 4.35 1t3iB1 LEU 329 HB2 -0.12 -0.02 0.07 -0.04 1.64 1.53 1t3iB1 LEU 329 HB3 -0.43 0.11 -0.04 -0.04 1.64 1.25 1t3iB1 LEU 329 HG -0.36 -0.06 -0.23 -0.04 1.64 0.94 1t3iB1 LEU 329 HD13 -0.45 -0.01 -0.13 -0.04 0.93 0.30 1t3iB1 LEU 329 HD23 -0.88 0.01 -0.10 -0.04 0.89 -0.13 1t3iB1 TYR 330 H -0.04 0.58 0.33 -0.55 8.29 8.61 1t3iB1 TYR 330 HA -0.12 0.13 0.91 -0.75 4.56 4.73 1t3iB1 TYR 330 HB2 -0.11 0.01 0.01 -0.04 3.06 2.94 1t3iB1 TYR 330 HB3 -0.36 -0.09 -0.04 -0.04 2.98 2.45 1t3iB1 TYR 330 HD2 -0.65 -0.02 -0.25 -0.04 7.15 6.19 1t3iB1 TYR 330 HE2 -0.24 -0.02 -0.16 -0.04 6.85 6.38 1t3iB1 GLY 331 H 0.19 0.02 0.13 -0.55 8.43 8.22 1t3iB1 GLY 331 HA2 0.16 0.09 0.47 -0.51 4.01 4.22 1t3iB1 GLY 331 HA3 0.20 0.38 0.85 -0.51 4.01 4.92 1t3iB1 PRO 332 HA 0.17 -0.02 0.54 -0.51 4.44 4.62 1t3iB1 PRO 332 HB2 -0.02 0.06 -0.07 -0.04 2.28 2.21 1t3iB1 PRO 332 HB3 0.05 -0.01 0.04 -0.04 2.02 2.05 1t3iB1 PRO 332 HG2 -0.14 0.09 -0.03 -0.04 2.03 1.92 1t3iB1 PRO 332 HG3 -0.02 -0.16 0.01 -0.04 2.03 1.82 1t3iB1 PRO 332 HD2 0.04 0.19 0.17 -0.04 3.68 4.03 1t3iB1 PRO 332 HD3 0.06 0.17 0.09 -0.04 3.65 3.93 1t3iB1 ASN 333 H -0.08 0.05 0.18 -0.55 8.53 8.13 1t3iB1 ASN 333 HA -1.11 0.20 0.46 -0.75 4.76 3.56 1t3iB1 ASN 333 HB2 -0.58 0.10 0.13 -0.04 2.88 2.49 1t3iB1 ASN 333 HB3 -1.21 -0.13 0.06 -0.04 2.79 1.47 1t3iB1 ASN 333 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 1t3iB1 ASN 333 HD22 0.14 0.06 0.02 -0.04 7.74 7.92 1t3iB1 PRO 334 HA -0.41 0.32 0.42 -0.51 4.44 4.26 1t3iB1 PRO 334 HB2 -0.96 -0.02 -0.04 -0.04 2.28 1.22 1t3iB1 PRO 334 HB3 -0.64 0.07 0.03 -0.04 2.02 1.44 1t3iB1 PRO 334 HG2 -0.24 -0.03 0.01 -0.04 2.03 1.73 1t3iB1 PRO 334 HG3 -0.36 0.12 -0.06 -0.04 2.03 1.68 1t3iB1 PRO 334 HD2 -0.56 0.05 0.22 -0.04 3.68 3.34 1t3iB1 PRO 334 HD3 -2.01 0.26 0.18 -0.04 3.65 2.04 1t3iB1 LYS 335 H -0.25 0.05 -0.52 -0.55 8.42 7.15 1t3iB1 LYS 335 HA 0.06 0.19 0.67 -0.75 4.32 4.49 1t3iB1 LYS 335 HB2 -0.06 -0.01 -0.02 -0.04 1.87 1.73 1t3iB1 LYS 335 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 1t3iB1 LYS 335 HG2 0.11 0.04 -0.07 -0.04 1.46 1.50 1t3iB1 LYS 335 HG3 0.20 -0.06 -0.16 -0.04 1.46 1.40 1t3iB1 LYS 335 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 1t3iB1 LYS 335 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1t3iB1 LYS 335 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1t3iB1 LYS 335 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 1t3iB1 HIS 336 H -0.15 0.58 -0.31 -0.55 8.41 7.99 1t3iB1 HIS 336 HA -0.02 0.07 0.64 -0.75 4.63 4.57 1t3iB1 HIS 336 HB2 -0.11 0.24 0.12 -0.04 3.26 3.48 1t3iB1 HIS 336 HB3 -0.04 -0.08 0.01 -0.04 3.20 3.05 1t3iB1 HIS 336 HD2 -0.01 0.08 -0.09 -0.04 6.97 6.91 1t3iB1 HIS 336 HE1 0.03 0.09 0.04 -0.04 7.75 7.87 1t3iB1 GLY 337 H -0.04 0.40 -0.06 -0.55 8.43 8.18 1t3iB1 GLY 337 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1t3iB1 GLY 337 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1t3iB1 ASP 338 H 0.02 0.05 0.12 -0.55 8.40 8.04 1t3iB1 ASP 338 HA -0.02 0.06 0.46 -0.75 4.63 4.37 1t3iB1 ASP 338 HB2 0.09 -0.01 0.15 -0.04 2.71 2.90 1t3iB1 ASP 338 HB3 0.08 -0.05 0.11 -0.04 2.70 2.80 1t3iB1 ARG 339 H -0.08 0.18 0.25 -0.55 8.46 8.26 1t3iB1 ARG 339 HA -0.07 0.05 0.74 -0.75 4.34 4.30 1t3iB1 ARG 339 HB2 -0.16 0.03 0.14 -0.04 1.90 1.87 1t3iB1 ARG 339 HB3 -0.20 0.04 -0.18 -0.04 1.80 1.42 1t3iB1 ARG 339 HG2 -0.39 -0.08 -0.04 -0.04 1.67 1.12 1t3iB1 ARG 339 HG3 -0.27 -0.01 -0.17 -0.04 1.67 1.18 1t3iB1 ARG 339 HD2 -0.82 0.44 -0.04 -0.04 3.22 2.76 1t3iB1 ARG 339 HD3 -1.21 -0.17 0.02 -0.04 3.22 1.81 1t3iB1 ALA 340 H -0.07 0.60 0.29 -0.55 8.40 8.68 1t3iB1 ALA 340 HA -0.05 0.05 0.48 -0.75 4.34 4.06 1t3iB1 ALA 340 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1t3iB1 ALA 341 H -0.14 0.13 0.07 -0.55 8.40 7.91 1t3iB1 ALA 341 HA -0.01 0.17 0.55 -0.75 4.34 4.30 1t3iB1 ALA 341 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 1t3iB1 LEU 342 H 0.12 0.76 -0.03 -0.55 8.37 8.67 1t3iB1 LEU 342 HA 0.03 0.14 0.73 -0.75 4.35 4.49 1t3iB1 LEU 342 HB2 -0.02 0.03 0.00 -0.04 1.64 1.61 1t3iB1 LEU 342 HB3 -0.06 -0.08 -0.19 -0.04 1.64 1.28 1t3iB1 LEU 342 HG 0.03 -0.04 -0.31 -0.04 1.64 1.28 1t3iB1 LEU 342 HD13 0.09 0.00 -0.59 -0.04 0.93 0.38 1t3iB1 LEU 342 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.60 1t3iB1 ALA 343 H 0.05 0.52 0.23 -0.55 8.40 8.65 1t3iB1 ALA 343 HA 0.25 0.21 0.67 -0.75 4.34 4.73 1t3iB1 ALA 343 HB3 -0.34 0.00 -0.04 -0.04 1.41 0.99 1t3iB1 SER 344 H 0.18 0.35 0.21 -0.55 8.46 8.65 1t3iB1 SER 344 HA 0.05 0.27 1.04 -0.75 4.49 5.10 1t3iB1 SER 344 HB2 0.21 0.07 0.12 -0.04 3.95 4.30 1t3iB1 SER 344 HB3 0.20 -0.08 -0.02 -0.04 3.93 3.99 1t3iB1 PHE 345 H -0.27 0.65 0.44 -0.55 8.34 8.61 1t3iB1 PHE 345 HA -0.28 0.25 0.78 -0.75 4.62 4.62 1t3iB1 PHE 345 HB2 -0.22 0.00 -0.00 -0.04 3.15 2.88 1t3iB1 PHE 345 HB3 -0.26 0.05 -0.26 -0.04 3.06 2.54 1t3iB1 PHE 345 HD2 -0.09 0.02 -0.43 -0.04 7.28 6.74 1t3iB1 PHE 345 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.20 1t3iB1 PHE 345 HZ 0.25 -0.02 -0.15 -0.04 7.32 7.35 1t3iB1 ASN 346 H -0.00 0.53 0.38 -0.55 8.53 8.90 1t3iB1 ASN 346 HA -0.07 0.00 0.88 -0.75 4.76 4.82 1t3iB1 ASN 346 HB2 0.09 0.06 0.09 -0.04 2.88 3.08 1t3iB1 ASN 346 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 1t3iB1 ASN 346 HD21 0.08 0.41 0.28 -0.04 7.03 7.76 1t3iB1 ASN 346 HD22 0.34 0.03 -0.01 -0.04 7.74 8.06 1t3iB1 VAL 347 H 0.03 0.13 0.12 -0.55 8.24 7.97 1t3iB1 VAL 347 HA 0.05 0.23 0.70 -0.75 4.13 4.36 1t3iB1 VAL 347 HB 0.03 -0.06 0.03 -0.04 2.12 2.08 1t3iB1 VAL 347 HG13 0.04 0.04 -0.16 -0.04 0.97 0.86 1t3iB1 VAL 347 HG23 0.17 -0.01 -0.13 -0.04 0.95 0.94 1t3iB1 ALA 348 H 0.00 0.77 0.30 -0.55 8.40 8.92 1t3iB1 ALA 348 HA 0.00 -0.05 0.41 -0.75 4.34 3.95 1t3iB1 ALA 348 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 1t3iB1 GLY 349 H 0.00 0.11 0.21 -0.55 8.43 8.20 1t3iB1 GLY 349 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 1t3iB1 GLY 349 HA3 0.00 0.07 0.41 -0.51 4.01 3.99 1t3iB1 LEU 350 H -0.02 0.63 -0.21 -0.55 8.37 8.21 1t3iB1 LEU 350 HA -0.12 0.11 0.93 -0.75 4.35 4.52 1t3iB1 LEU 350 HB2 -0.07 0.12 -0.25 -0.04 1.64 1.39 1t3iB1 LEU 350 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.46 1t3iB1 LEU 350 HG -0.17 -0.02 -0.20 -0.04 1.64 1.20 1t3iB1 LEU 350 HD13 -0.87 -0.03 0.03 -0.04 0.93 0.03 1t3iB1 LEU 350 HD23 0.02 0.00 -0.16 -0.04 0.89 0.72 1t3iB1 HIS 351 H -0.03 0.16 0.14 -0.55 8.41 8.13 1t3iB1 HIS 351 HA -0.06 0.14 0.59 -0.75 4.63 4.55 1t3iB1 HIS 351 HB2 -0.07 0.14 0.11 -0.04 3.26 3.40 1t3iB1 HIS 351 HB3 -0.09 -0.08 0.13 -0.04 3.20 3.11 1t3iB1 HIS 351 HD2 -0.04 0.10 0.02 -0.04 6.97 7.01 1t3iB1 HIS 351 HE1 -0.08 0.03 -0.03 -0.04 7.75 7.63 1t3iB1 ALA 352 H -0.44 0.21 0.16 -0.55 8.40 7.79 1t3iB1 ALA 352 HA -0.09 0.13 0.36 -0.75 4.34 3.98 1t3iB1 ALA 352 HB3 -0.18 0.04 -0.06 -0.04 1.41 1.17 1t3iB1 SER 353 H 0.60 0.09 -0.26 -0.55 8.46 8.35 1t3iB1 SER 353 HA 0.05 0.07 0.37 -0.75 4.49 4.22 1t3iB1 SER 353 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.98 1t3iB1 SER 353 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 1t3iB1 ASP 354 H 0.06 0.20 -0.25 -0.55 8.40 7.86 1t3iB1 ASP 354 HA 0.03 0.08 0.45 -0.75 4.63 4.44 1t3iB1 ASP 354 HB2 -0.20 0.12 0.09 -0.04 2.71 2.68 1t3iB1 ASP 354 HB3 -0.19 0.06 0.01 -0.04 2.70 2.53 1t3iB1 VAL 355 H 0.01 0.27 -0.29 -0.55 8.24 7.68 1t3iB1 VAL 355 HA 0.11 0.08 0.38 -0.75 4.13 3.95 1t3iB1 VAL 355 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1t3iB1 VAL 355 HG13 0.19 0.00 -0.15 -0.04 0.97 0.97 1t3iB1 VAL 355 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 1t3iB1 ALA 356 H 0.03 0.54 -0.06 -0.55 8.40 8.35 1t3iB1 ALA 356 HA 0.05 0.03 0.31 -0.75 4.34 3.97 1t3iB1 ALA 356 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1t3iB1 THR 357 H 0.03 0.53 -0.18 -0.55 8.28 8.10 1t3iB1 THR 357 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1t3iB1 THR 357 HB 0.04 0.05 0.15 -0.04 4.32 4.52 1t3iB1 THR 357 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1t3iB1 MET 358 H 0.05 0.47 -0.26 -0.55 8.47 8.19 1t3iB1 MET 358 HA -0.05 0.04 0.46 -0.75 4.52 4.21 1t3iB1 MET 358 HB2 0.06 0.05 0.14 -0.04 2.15 2.36 1t3iB1 MET 358 HB3 0.07 0.06 0.14 -0.04 2.03 2.26 1t3iB1 MET 358 HG2 -0.13 -0.03 0.01 -0.04 2.63 2.43 1t3iB1 MET 358 HG3 -0.09 0.00 -0.15 -0.04 2.56 2.28 1t3iB1 MET 358 HE3 -1.24 -0.00 -0.00 -0.04 2.10 0.81 1t3iB1 VAL 359 H 0.06 0.58 -0.02 -0.55 8.24 8.30 1t3iB1 VAL 359 HA 0.02 0.05 0.42 -0.75 4.13 3.85 1t3iB1 VAL 359 HB 0.15 -0.07 0.02 -0.04 2.12 2.18 1t3iB1 VAL 359 HG13 0.16 0.02 -0.10 -0.04 0.97 1.01 1t3iB1 VAL 359 HG23 0.11 0.08 -0.05 -0.04 0.95 1.05 1t3iB1 ASP 360 H 0.02 0.38 -0.45 -0.55 8.40 7.81 1t3iB1 ASP 360 HA 0.01 0.21 0.38 -0.75 4.63 4.47 1t3iB1 ASP 360 HB2 0.01 0.03 0.13 -0.04 2.71 2.85 1t3iB1 ASP 360 HB3 0.01 0.25 0.13 -0.04 2.70 3.04 1t3iB1 GLN 361 H -0.03 0.44 -0.41 -0.55 8.47 7.93 1t3iB1 GLN 361 HA -0.01 0.01 0.46 -0.75 4.36 4.06 1t3iB1 GLN 361 HB2 -0.07 0.29 0.18 -0.04 2.15 2.51 1t3iB1 GLN 361 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.97 1t3iB1 GLN 361 HG2 -0.04 0.13 0.11 -0.04 2.40 2.56 1t3iB1 GLN 361 HG3 -0.08 -0.07 0.06 -0.04 2.39 2.27 1t3iB1 GLN 361 HE21 0.01 -0.05 0.05 -0.04 6.97 6.93 1t3iB1 GLN 361 HE22 -0.01 0.02 0.07 -0.04 7.69 7.72 1t3iB1 ASP 362 H -0.09 0.38 -0.48 -0.55 8.40 7.66 1t3iB1 ASP 362 HA -0.85 0.15 0.70 -0.75 4.63 3.88 1t3iB1 ASP 362 HB2 -0.10 0.09 0.16 -0.04 2.71 2.81 1t3iB1 ASP 362 HB3 -0.18 -0.05 0.16 -0.04 2.70 2.59 1t3iB1 GLY 363 H -0.05 0.44 -0.60 -0.55 8.43 7.68 1t3iB1 GLY 363 HA2 0.04 -0.01 0.22 -0.51 4.01 3.74 1t3iB1 GLY 363 HA3 0.06 0.14 0.38 -0.51 4.01 4.08 1t3iB1 ILE 364 H -0.01 0.39 -0.27 -0.55 8.25 7.82 1t3iB1 ILE 364 HA 0.03 0.11 0.63 -0.75 4.18 4.20 1t3iB1 ILE 364 HB 0.07 -0.09 -0.14 -0.04 1.89 1.69 1t3iB1 ILE 364 HG12 0.02 0.11 -0.11 -0.04 1.49 1.46 1t3iB1 ILE 364 HG13 0.14 -0.07 -0.05 -0.04 1.21 1.19 1t3iB1 ILE 364 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 1t3iB1 ILE 364 HD13 0.07 -0.00 -0.17 -0.04 0.88 0.73 1t3iB1 ALA 365 H -0.03 0.67 0.35 -0.55 8.40 8.85 1t3iB1 ALA 365 HA -0.02 0.20 0.93 -0.75 4.34 4.69 1t3iB1 ALA 365 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.41 1t3iB1 ILE 366 H -0.06 0.29 0.16 -0.55 8.25 8.09 1t3iB1 ILE 366 HA -0.19 0.27 0.79 -0.75 4.18 4.30 1t3iB1 ILE 366 HB -0.12 0.12 0.04 -0.04 1.89 1.89 1t3iB1 ILE 366 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 1t3iB1 ILE 366 HG13 -0.02 -0.05 -0.35 -0.04 1.21 0.75 1t3iB1 ILE 366 HG23 -0.34 -0.00 -0.23 -0.04 0.93 0.32 1t3iB1 ILE 366 HD13 0.14 -0.02 -0.20 -0.04 0.88 0.76 1t3iB1 ARG 367 H -0.09 0.58 0.38 -0.55 8.46 8.77 1t3iB1 ARG 367 HA -0.01 0.19 1.08 -0.75 4.34 4.84 1t3iB1 ARG 367 HB2 -0.05 -0.02 0.04 -0.04 1.90 1.83 1t3iB1 ARG 367 HB3 0.01 -0.00 0.04 -0.04 1.80 1.80 1t3iB1 ARG 367 HG2 0.11 -0.07 -0.02 -0.04 1.67 1.65 1t3iB1 ARG 367 HG3 0.04 0.06 0.16 -0.04 1.67 1.89 1t3iB1 ARG 367 HD2 -0.00 0.08 0.01 -0.04 3.22 3.26 1t3iB1 ARG 367 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1t3iB1 SER 368 H 0.00 0.22 0.25 -0.55 8.46 8.38 1t3iB1 SER 368 HA -0.01 0.42 0.94 -0.75 4.49 5.09 1t3iB1 SER 368 HB2 -0.03 -0.20 -0.22 -0.04 3.95 3.46 1t3iB1 SER 368 HB3 -0.02 0.09 -0.24 -0.04 3.93 3.73 1t3iB1 GLY 369 H -0.21 0.11 0.22 -0.55 8.43 8.00 1t3iB1 GLY 369 HA2 -0.28 0.07 0.36 -0.51 4.01 3.65 1t3iB1 GLY 369 HA3 -0.34 0.19 1.01 -0.51 4.01 4.36 1t3iB1 HIS 370 H -0.82 0.15 0.20 -0.55 8.41 7.39 1t3iB1 HIS 370 HA -1.31 0.26 0.69 -0.75 4.63 3.51 1t3iB1 HIS 370 HB2 -0.34 -0.03 -0.16 -0.04 3.26 2.69 1t3iB1 HIS 370 HB3 -0.40 0.33 0.07 -0.04 3.20 3.15 1t3iB1 HIS 370 HD2 -0.08 0.18 0.08 -0.04 6.97 7.09 1t3iB1 HIS 370 HE1 0.03 0.06 0.03 -0.04 7.75 7.83 1t3iB1 HIS 371 H -0.43 0.12 -0.24 -0.55 8.41 7.31 1t3iB1 HIS 371 HA -0.02 0.07 0.19 -0.75 4.63 4.11 1t3iB1 HIS 371 HB2 0.07 0.08 -0.11 -0.04 3.26 3.26 1t3iB1 HIS 371 HB3 0.03 0.04 -0.02 -0.04 3.20 3.22 1t3iB1 HIS 371 HD2 0.20 -0.01 -0.28 -0.04 6.97 6.84 1t3iB1 HIS 371 HE1 -0.08 0.05 -0.44 -0.04 7.75 7.24 1t3iB1 CYS 372 H 0.43 0.01 -0.34 -0.55 8.50 8.04 1t3iB1 CYS 372 HA -0.62 0.01 0.28 -0.75 4.58 3.50 1t3iB1 CYS 372 HB2 -0.64 0.32 0.03 -0.04 2.97 2.63 1t3iB1 CYS 372 HB3 -1.11 -0.28 0.32 -0.04 2.97 1.86 1t3iB1 THR 373 H -0.14 0.47 -0.45 -0.55 8.28 7.61 1t3iB1 THR 373 HA -0.13 0.25 0.71 -0.75 4.39 4.47 1t3iB1 THR 373 HB 0.09 -0.05 0.08 -0.04 4.32 4.41 1t3iB1 THR 373 HG23 0.04 0.04 -0.27 -0.04 1.22 0.99 1t3iB1 GLN 374 H 0.08 0.09 -0.13 -0.55 8.47 7.96 1t3iB1 GLN 374 HA -0.07 0.10 0.42 -0.75 4.36 4.05 1t3iB1 GLN 374 HB2 -0.56 -0.10 0.09 -0.04 2.15 1.54 1t3iB1 GLN 374 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 1t3iB1 GLN 374 HG2 -0.06 0.05 -0.15 -0.04 2.40 2.20 1t3iB1 GLN 374 HG3 -0.05 0.04 0.05 -0.04 2.39 2.39 1t3iB1 GLN 374 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 1t3iB1 GLN 374 HE22 0.08 0.04 0.02 -0.04 7.69 7.79 1t3iB1 PRO 375 HA -0.05 0.09 0.39 -0.51 4.44 4.36 1t3iB1 PRO 375 HB2 -0.03 0.10 -0.01 -0.04 2.28 2.31 1t3iB1 PRO 375 HB3 -0.11 0.07 0.02 -0.04 2.02 1.97 1t3iB1 PRO 375 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 1t3iB1 PRO 375 HG3 -0.06 0.06 0.00 -0.04 2.03 1.99 1t3iB1 PRO 375 HD2 0.14 0.11 -0.06 -0.04 3.68 3.83 1t3iB1 PRO 375 HD3 0.09 0.01 0.08 -0.04 3.65 3.79 1t3iB1 LEU 376 H 0.03 0.10 -0.38 -0.55 8.37 7.58 1t3iB1 LEU 376 HA -0.09 0.06 0.38 -0.75 4.35 3.94 1t3iB1 LEU 376 HB2 0.03 0.12 0.15 -0.04 1.64 1.90 1t3iB1 LEU 376 HB3 0.07 0.16 0.09 -0.04 1.64 1.91 1t3iB1 LEU 376 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1t3iB1 LEU 376 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.75 1t3iB1 LEU 376 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.86 1t3iB1 HIS 377 H 0.20 0.43 -0.12 -0.55 8.41 8.38 1t3iB1 HIS 377 HA 0.09 -0.00 0.34 -0.75 4.63 4.31 1t3iB1 HIS 377 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1t3iB1 HIS 377 HB3 -0.02 0.29 -0.14 -0.04 3.20 3.29 1t3iB1 HIS 377 HD2 -0.14 0.06 -0.40 -0.04 6.97 6.44 1t3iB1 HIS 377 HE1 0.09 0.01 -0.16 -0.04 7.75 7.64 1t3iB1 ARG 378 H 0.02 0.41 -0.33 -0.55 8.46 8.01 1t3iB1 ARG 378 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1t3iB1 ARG 378 HB2 -0.05 0.19 0.12 -0.04 1.90 2.12 1t3iB1 ARG 378 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.72 1t3iB1 ARG 378 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1t3iB1 ARG 378 HG3 -0.01 0.10 -0.02 -0.04 1.67 1.69 1t3iB1 ARG 378 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1t3iB1 ARG 378 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1t3iB1 LEU 379 H -0.16 0.43 -0.30 -0.55 8.37 7.79 1t3iB1 LEU 379 HA -0.17 0.05 0.46 -0.75 4.35 3.93 1t3iB1 LEU 379 HB2 -0.47 0.28 0.18 -0.04 1.64 1.58 1t3iB1 LEU 379 HB3 -0.53 -0.06 0.02 -0.04 1.64 1.04 1t3iB1 LEU 379 HG -0.19 -0.03 0.05 -0.04 1.64 1.43 1t3iB1 LEU 379 HD13 -0.15 0.07 -0.02 -0.04 0.93 0.80 1t3iB1 LEU 379 HD23 -0.20 -0.03 0.00 -0.04 0.89 0.63 1t3iB1 PHE 380 H -0.09 0.32 -0.41 -0.55 8.34 7.60 1t3iB1 PHE 380 HA 0.01 0.16 0.74 -0.75 4.62 4.77 1t3iB1 PHE 380 HB2 -0.22 0.04 0.02 -0.04 3.15 2.94 1t3iB1 PHE 380 HB3 0.03 -0.01 0.09 -0.04 3.06 3.13 1t3iB1 PHE 380 HD2 -0.19 0.03 -0.08 -0.04 7.28 7.00 1t3iB1 PHE 380 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.15 1t3iB1 PHE 380 HZ 0.04 -0.07 -0.04 -0.04 7.32 7.20 1t3iB1 ASP 381 H 0.01 0.38 -0.57 -0.55 8.40 7.67 1t3iB1 ASP 381 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1t3iB1 ASP 381 HB2 0.07 0.12 -0.16 -0.04 2.71 2.70 1t3iB1 ASP 381 HB3 0.04 -0.09 0.20 -0.04 2.70 2.81 1t3iB1 ALA 382 H 0.09 0.65 -0.12 -0.55 8.40 8.47 1t3iB1 ALA 382 HA 0.05 0.10 0.89 -0.75 4.34 4.63 1t3iB1 ALA 382 HB3 0.09 0.06 -0.02 -0.04 1.41 1.51 1t3iB1 SER 383 H -0.01 0.15 0.13 -0.55 8.46 8.18 1t3iB1 SER 383 HA 0.02 0.13 0.49 -0.75 4.49 4.38 1t3iB1 SER 383 HB2 0.03 -0.02 0.07 -0.04 3.95 3.99 1t3iB1 SER 383 HB3 0.02 0.06 0.06 -0.04 3.93 4.04 1t3iB1 GLY 384 H -0.07 0.25 -0.06 -0.55 8.43 8.00 1t3iB1 GLY 384 HA2 -0.57 0.11 0.06 -0.51 4.01 3.11 1t3iB1 GLY 384 HA3 -0.28 -0.16 0.17 -0.51 4.01 3.23 1t3iB1 SER 385 H -0.26 0.67 0.35 -0.55 8.46 8.67 1t3iB1 SER 385 HA -0.05 0.08 0.68 -0.75 4.49 4.45 1t3iB1 SER 385 HB2 0.16 0.12 0.09 -0.04 3.95 4.28 1t3iB1 SER 385 HB3 0.13 0.06 -0.22 -0.04 3.93 3.87 1t3iB1 ALA 386 H -0.35 0.81 0.49 -0.55 8.40 8.80 1t3iB1 ALA 386 HA -0.14 0.23 0.99 -0.75 4.34 4.67 1t3iB1 ALA 386 HB3 -0.75 -0.02 0.11 -0.04 1.41 0.71 1t3iB1 ARG 387 H -0.09 0.61 0.39 -0.55 8.46 8.81 1t3iB1 ARG 387 HA -0.05 0.43 1.20 -0.75 4.34 5.17 1t3iB1 ARG 387 HB2 -0.29 -0.00 -0.21 -0.04 1.90 1.36 1t3iB1 ARG 387 HB3 -0.36 -0.10 0.06 -0.04 1.80 1.35 1t3iB1 ARG 387 HG2 -0.15 -0.06 -0.50 -0.04 1.67 0.93 1t3iB1 ARG 387 HG3 -0.10 0.06 -0.28 -0.04 1.67 1.31 1t3iB1 ARG 387 HD2 -0.16 0.07 -0.11 -0.04 3.22 2.98 1t3iB1 ARG 387 HD3 -0.49 0.01 -0.06 -0.04 3.22 2.64 1t3iB1 ALA 388 H 0.05 0.62 0.31 -0.55 8.40 8.83 1t3iB1 ALA 388 HA -0.24 0.28 1.00 -0.75 4.34 4.62 1t3iB1 ALA 388 HB3 -0.37 -0.01 0.09 -0.04 1.41 1.08 1t3iB1 SER 389 H -0.18 0.76 0.22 -0.55 8.46 8.72 1t3iB1 SER 389 HA -0.08 0.23 1.07 -0.75 4.49 4.95 1t3iB1 SER 389 HB2 -0.10 0.12 -0.06 -0.04 3.95 3.87 1t3iB1 SER 389 HB3 -0.10 0.10 -0.13 -0.04 3.93 3.75 1t3iB1 LEU 390 H -0.07 0.83 0.34 -0.55 8.37 8.92 1t3iB1 LEU 390 HA -0.03 0.13 0.86 -0.75 4.35 4.55 1t3iB1 LEU 390 HB2 -0.03 0.06 0.05 -0.04 1.64 1.68 1t3iB1 LEU 390 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 1t3iB1 LEU 390 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 1t3iB1 LEU 390 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1t3iB1 LEU 390 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1t3iB1 TYR 391 H -0.04 0.21 0.29 -0.55 8.29 8.19 1t3iB1 TYR 391 HA -0.03 0.24 0.63 -0.75 4.56 4.65 1t3iB1 TYR 391 HB2 -0.33 0.04 -0.11 -0.04 3.06 2.62 1t3iB1 TYR 391 HB3 -1.56 -0.13 0.05 -0.04 2.98 1.30 1t3iB1 TYR 391 HD2 -0.07 -0.04 0.12 -0.04 7.15 7.12 1t3iB1 TYR 391 HE2 0.06 0.10 0.02 -0.04 6.85 6.99 1t3iB1 PHE 392 H -0.75 0.25 0.15 -0.55 8.34 7.44 1t3iB1 PHE 392 HA 0.22 0.12 0.37 -0.75 4.62 4.57 1t3iB1 PHE 392 HB2 0.03 -0.00 0.11 -0.04 3.15 3.24 1t3iB1 PHE 392 HB3 0.05 0.07 0.15 -0.04 3.06 3.28 1t3iB1 PHE 392 HD2 -0.21 0.03 -0.14 -0.04 7.28 6.92 1t3iB1 PHE 392 HE2 0.05 0.05 -0.05 -0.04 7.38 7.40 1t3iB1 PHE 392 HZ 0.38 0.03 -0.05 -0.04 7.32 7.64 1t3iB1 TYR 393 H -1.21 0.03 -0.39 -0.55 8.29 6.17 1t3iB1 TYR 393 HA 0.06 0.16 0.82 -0.75 4.56 4.84 1t3iB1 TYR 393 HB2 -0.23 0.03 0.12 -0.04 3.06 2.94 1t3iB1 TYR 393 HB3 -0.40 0.03 -0.03 -0.04 2.98 2.54 1t3iB1 TYR 393 HD2 -1.00 0.05 -0.18 -0.04 7.15 5.98 1t3iB1 TYR 393 HE2 -0.26 0.11 -0.01 -0.04 6.85 6.65 1t3iB1 ASN 394 H 0.01 0.38 -0.13 -0.55 8.53 8.25 1t3iB1 ASN 394 HA 0.16 0.13 0.69 -0.75 4.76 4.98 1t3iB1 ASN 394 HB2 0.04 0.11 0.17 -0.04 2.88 3.16 1t3iB1 ASN 394 HB3 0.07 -0.00 0.07 -0.04 2.79 2.88 1t3iB1 ASN 394 HD21 0.23 0.32 0.09 -0.04 7.03 7.62 1t3iB1 ASN 394 HD22 0.16 -0.05 0.06 -0.04 7.74 7.87 1t3iB1 THR 395 H 0.10 0.14 0.20 -0.55 8.28 8.17 1t3iB1 THR 395 HA 0.16 0.29 1.01 -0.75 4.39 5.10 1t3iB1 THR 395 HB 0.07 -0.10 0.17 -0.04 4.32 4.43 1t3iB1 THR 395 HG23 0.11 0.06 -0.18 -0.04 1.22 1.18 1t3iB1 LYS 396 H -0.01 0.21 0.19 -0.55 8.42 8.26 1t3iB1 LYS 396 HA -0.08 0.15 0.48 -0.75 4.32 4.12 1t3iB1 LYS 396 HB2 -0.22 -0.02 0.14 -0.04 1.87 1.73 1t3iB1 LYS 396 HB3 -0.76 0.08 0.04 -0.04 1.79 1.11 1t3iB1 LYS 396 HG2 -0.57 0.05 0.04 -0.04 1.46 0.94 1t3iB1 LYS 396 HG3 -0.20 -0.04 0.08 -0.04 1.46 1.26 1t3iB1 LYS 396 HD2 -0.27 -0.01 0.03 -0.04 1.69 1.40 1t3iB1 LYS 396 HD3 -0.99 0.04 0.01 -0.04 1.68 0.70 1t3iB1 LYS 396 HE2 -0.28 0.05 -0.03 -0.04 2.99 2.68 1t3iB1 LYS 396 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 1t3iB1 GLU 397 H 0.02 0.07 -0.09 -0.55 8.60 8.05 1t3iB1 GLU 397 HA 0.07 0.13 0.43 -0.75 4.29 4.17 1t3iB1 GLU 397 HB2 0.05 -0.05 0.07 -0.04 2.09 2.13 1t3iB1 GLU 397 HB3 0.06 0.11 -0.00 -0.04 1.99 2.11 1t3iB1 GLU 397 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 1t3iB1 GLU 397 HG3 0.04 0.06 0.04 -0.04 2.34 2.43 1t3iB1 GLU 398 H 0.08 0.03 -0.31 -0.55 8.60 7.85 1t3iB1 GLU 398 HA 0.09 0.14 0.43 -0.75 4.29 4.20 1t3iB1 GLU 398 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1t3iB1 GLU 398 HB3 0.08 0.05 0.00 -0.04 1.99 2.08 1t3iB1 GLU 398 HG2 0.08 0.14 0.04 -0.04 2.34 2.57 1t3iB1 GLU 398 HG3 0.08 -0.12 0.07 -0.04 2.34 2.33 1t3iB1 ILE 399 H 0.13 0.31 -0.24 -0.55 8.25 7.90 1t3iB1 ILE 399 HA 0.22 0.04 0.41 -0.75 4.18 4.10 1t3iB1 ILE 399 HB 0.31 0.12 0.17 -0.04 1.89 2.45 1t3iB1 ILE 399 HG23 0.20 -0.00 -0.17 -0.04 0.93 0.92 1t3iB1 ASP 400 H 0.18 0.47 -0.20 -0.55 8.40 8.31 1t3iB1 ASP 400 HA 0.06 0.03 0.42 -0.75 4.63 4.40 1t3iB1 ASP 400 HB2 0.12 0.11 0.19 -0.04 2.71 3.08 1t3iB1 ASP 400 HB3 0.08 -0.01 0.01 -0.04 2.70 2.73 1t3iB1 LEU 401 H 0.10 0.42 -0.18 -0.55 8.37 8.17 1t3iB1 LEU 401 HA 0.05 0.02 0.43 -0.75 4.35 4.10 1t3iB1 LEU 401 HB2 0.10 0.08 0.16 -0.04 1.64 1.94 1t3iB1 LEU 401 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 1t3iB1 LEU 401 HG 0.07 0.15 0.07 -0.04 1.64 1.89 1t3iB1 LEU 401 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.93 1t3iB1 LEU 401 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1t3iB1 PHE 402 H 0.21 0.49 -0.26 -0.55 8.34 8.22 1t3iB1 PHE 402 HA -0.01 0.02 0.41 -0.75 4.62 4.29 1t3iB1 PHE 402 HB2 0.00 -0.01 0.06 -0.04 3.15 3.17 1t3iB1 PHE 402 HB3 -0.00 0.15 0.21 -0.04 3.06 3.37 1t3iB1 PHE 402 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.20 1t3iB1 PHE 402 HE2 -0.03 -0.00 -0.10 -0.04 7.38 7.21 1t3iB1 PHE 402 HZ 0.17 -0.01 -0.13 -0.04 7.32 7.31 1t3iB1 LEU 403 H -0.06 0.65 -0.05 -0.55 8.37 8.37 1t3iB1 LEU 403 HA -0.57 -0.00 0.37 -0.75 4.35 3.39 1t3iB1 LEU 403 HB2 -0.11 0.08 0.14 -0.04 1.64 1.71 1t3iB1 LEU 403 HB3 -0.20 -0.00 -0.02 -0.04 1.64 1.37 1t3iB1 LEU 403 HG -0.10 0.18 0.05 -0.04 1.64 1.73 1t3iB1 LEU 403 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1t3iB1 LEU 403 HD23 -0.35 0.01 -0.15 -0.04 0.89 0.36 1t3iB1 GLN 404 H -0.07 0.61 -0.20 -0.55 8.47 8.27 1t3iB1 GLN 404 HA -0.07 0.00 0.45 -0.75 4.36 3.99 1t3iB1 GLN 404 HB2 -0.01 0.13 0.17 -0.04 2.15 2.39 1t3iB1 GLN 404 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 1t3iB1 GLN 404 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 1t3iB1 GLN 404 HG3 -0.02 0.15 0.10 -0.04 2.39 2.57 1t3iB1 GLN 404 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 1t3iB1 GLN 404 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1t3iB1 SER 405 H -0.05 0.55 -0.18 -0.55 8.46 8.22 1t3iB1 SER 405 HA -0.03 0.02 0.44 -0.75 4.49 4.16 1t3iB1 SER 405 HB2 -0.00 0.10 0.15 -0.04 3.95 4.16 1t3iB1 SER 405 HB3 0.04 0.09 0.18 -0.04 3.93 4.20 1t3iB1 LEU 406 H -0.23 0.61 -0.16 -0.55 8.37 8.04 1t3iB1 LEU 406 HA -0.05 -0.02 0.42 -0.75 4.35 3.96 1t3iB1 LEU 406 HB2 -0.59 0.07 0.06 -0.04 1.64 1.14 1t3iB1 LEU 406 HB3 -0.40 0.15 0.12 -0.04 1.64 1.47 1t3iB1 LEU 406 HG -0.17 -0.03 -0.16 -0.04 1.64 1.23 1t3iB1 LEU 406 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.94 1t3iB1 LEU 406 HD23 -0.63 0.00 -0.09 -0.04 0.89 0.13 1t3iB1 GLN 407 H -0.14 0.63 -0.12 -0.55 8.47 8.29 1t3iB1 GLN 407 HA -0.06 -0.01 0.44 -0.75 4.36 3.97 1t3iB1 GLN 407 HB2 -0.07 0.14 0.18 -0.04 2.15 2.35 1t3iB1 GLN 407 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.88 1t3iB1 GLN 407 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.26 1t3iB1 GLN 407 HG3 -0.14 0.03 0.06 -0.04 2.39 2.29 1t3iB1 GLN 407 HE21 -0.10 -0.05 -0.09 -0.04 6.97 6.69 1t3iB1 GLN 407 HE22 -0.15 0.03 -0.06 -0.04 7.69 7.47 1t3iB1 ALA 408 H -0.04 0.53 -0.24 -0.55 8.40 8.11 1t3iB1 ALA 408 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1t3iB1 ALA 408 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1t3iB1 THR 409 H 0.01 0.58 -0.20 -0.55 8.28 8.12 1t3iB1 THR 409 HA 0.04 -0.00 0.40 -0.75 4.39 4.07 1t3iB1 THR 409 HB 0.08 0.14 0.17 -0.04 4.32 4.67 1t3iB1 THR 409 HG23 0.29 -0.04 -0.11 -0.04 1.22 1.32 1t3iB1 ILE 410 H 0.06 0.57 -0.20 -0.55 8.25 8.13 1t3iB1 ILE 410 HA 0.18 -0.01 0.33 -0.75 4.18 3.93 1t3iB1 ILE 410 HB 0.02 0.16 0.13 -0.04 1.89 2.16 1t3iB1 ILE 410 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 1t3iB1 ARG 411 H 0.05 0.48 -0.27 -0.55 8.46 8.17 1t3iB1 ARG 411 HA 0.03 -0.05 0.38 -0.75 4.34 3.95 1t3iB1 ARG 411 HB2 0.04 0.20 0.18 -0.04 1.90 2.28 1t3iB1 ARG 411 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 1t3iB1 ARG 411 HG2 0.01 -0.08 0.03 -0.04 1.67 1.58 1t3iB1 ARG 411 HG3 0.01 0.27 0.06 -0.04 1.67 1.96 1t3iB1 ARG 411 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 1t3iB1 ARG 411 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1t3iB1 PHE 412 H 0.14 0.57 -0.15 -0.55 8.34 8.34 1t3iB1 PHE 412 HA -0.14 -0.02 0.38 -0.75 4.62 4.09 1t3iB1 PHE 412 HB2 -0.19 0.04 0.13 -0.04 3.15 3.09 1t3iB1 PHE 412 HB3 -0.40 0.17 0.18 -0.04 3.06 2.96 1t3iB1 PHE 412 HD2 -1.16 0.02 -0.11 -0.04 7.28 5.99 1t3iB1 PHE 412 HE2 -0.30 -0.02 -0.03 -0.04 7.38 6.99 1t3iB1 PHE 412 HZ -0.13 -0.02 -0.01 -0.04 7.32 7.11 1t3iB1 PHE 413 H 0.22 0.49 -0.23 -0.55 8.34 8.27 1t3iB1 PHE 413 HA -0.00 0.10 0.63 -0.75 4.62 4.59 1t3iB1 PHE 413 HB2 0.10 0.10 0.04 -0.04 3.15 3.34 1t3iB1 PHE 413 HB3 0.07 -0.03 0.15 -0.04 3.06 3.20 1t3iB1 PHE 413 HD2 0.14 0.09 -0.02 -0.04 7.28 7.44 1t3iB1 PHE 413 HE2 0.12 -0.00 -0.05 -0.04 7.38 7.41 1t3iB1 PHE 413 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 1t3iB1 SER 414 H 0.03 0.55 -0.59 -0.55 8.46 7.91 1t3iB1 SER 414 HA 0.06 0.14 0.63 -0.75 4.49 4.56 1t3iB1 SER 414 HB2 0.02 -0.10 0.06 -0.04 3.95 3.88 1t3iB1 SER 414 HB3 0.05 0.12 0.01 -0.04 3.93 4.06