============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 8 1.040 0.437 -6.649 -30.906 -99.200 -91.000 TRP6 8 1.020 1.323 -5.695 -32.882 -99.200 -91.000 PHE 25 1.000 -4.686 -4.365 -54.017 -99.200 -91.000 PHE 26 1.000 1.009 -13.323 -54.154 -99.200 -91.000 TYR 27 0.840 -4.478 -15.431 -54.915 -99.200 -91.000 PHE 44 1.000 -11.249 -3.985 -52.197 -99.200 -91.000 TRP 54 1.040 -16.625 -13.160 -37.265 -99.200 -91.000 TRP6 54 1.020 -15.749 -15.358 -37.313 -99.200 -91.000 PHE 56 1.000 -27.847 -14.439 -40.049 -99.200 -91.000 TYR 57 0.840 -24.363 -17.931 -40.212 -99.200 -91.000 TYR 59 0.840 -17.338 -14.240 -31.786 -99.200 -91.000 PHE 63 1.000 -13.495 -18.250 -32.151 -99.200 -91.000 TYR 76 0.840 -20.800 -15.763 -27.479 -99.200 -91.000 PHE 89 1.000 -11.134 -14.759 -29.991 -99.200 -91.000 TYR 92 0.840 -6.074 -11.013 -34.317 -99.200 -91.000 PHE 96 1.000 -6.214 -14.399 -37.562 -99.200 -91.000 PHE 117 1.000 -15.585 -15.933 -53.811 -99.200 -91.000 TRP 124 1.040 -14.501 -23.727 -47.816 -99.200 -91.000 TRP6 124 1.020 -12.964 -22.518 -46.481 -99.200 -91.000 PHE 127 1.000 -23.077 -26.215 -43.904 -99.200 -91.000 TYR 129 0.840 -12.152 -19.505 -40.754 -99.200 -91.000 PHE 132 1.000 -11.114 -27.389 -41.059 -99.200 -91.000 HIS 134 0.900 -16.640 -25.138 -31.269 -99.200 -91.000 TRP 135 1.040 -13.909 -29.055 -35.504 -99.200 -91.000 TRP6 135 1.020 -13.389 -30.210 -37.503 -99.200 -91.000 TRP 137 1.040 -7.041 -21.316 -33.001 -99.200 -91.000 TRP6 137 1.020 -6.989 -20.001 -34.968 -99.200 -91.000 TRP 141 1.040 -12.958 -32.544 -33.158 -99.200 -91.000 TRP6 141 1.020 -11.558 -34.235 -34.044 -99.200 -91.000 PHE 150 1.000 1.227 -17.715 -31.827 -99.200 -91.000 HIS 157 0.900 -1.724 -19.892 -43.659 -99.200 -91.000 PHE 162 1.000 -4.475 -30.241 -48.388 -99.200 -91.000 PHE 177 1.000 -3.502 -25.251 -66.432 -99.200 -91.000 TYR 180 0.840 1.411 -18.507 -74.347 -99.200 -91.000 HIS 185 0.900 -2.681 -7.506 -64.907 -99.200 -91.000 TRP 198 1.040 7.601 -10.016 -44.760 -99.200 -91.000 TRP6 198 1.020 9.328 -10.969 -46.073 -99.200 -91.000 PHE 199 1.000 2.316 -2.901 -42.769 -99.200 -91.000 TRP 201 1.040 1.696 -14.180 -41.950 -99.200 -91.000 TRP6 201 1.020 1.192 -15.057 -44.088 -99.200 -91.000 PHE 202 1.000 6.340 -7.274 -39.371 -99.200 -91.000 PHE 204 1.000 -2.616 -14.955 -40.374 -99.200 -91.000 PHE 232 1.000 19.714 -17.992 -49.553 -99.200 -91.000 TRP 234 1.040 9.963 -21.513 -53.050 -99.200 -91.000 TRP6 234 1.020 8.159 -21.670 -54.577 -99.200 -91.000 TRP 239 1.040 20.959 -17.229 -59.786 -99.200 -91.000 TRP6 239 1.020 20.951 -15.775 -57.922 -99.200 -91.000 PHE 266 1.000 2.312 -22.838 -29.862 -99.200 -91.000 TYR 284 0.840 10.370 -24.875 -57.337 -99.200 -91.000 PHE 289 1.000 1.979 -34.832 -57.390 -99.200 -91.000 TRP 302 1.040 -2.705 -28.703 -52.546 -99.200 -91.000 TRP6 302 1.020 -0.828 -29.576 -53.700 -99.200 -91.000 HIS 305 0.900 -1.564 -19.348 -48.743 -99.200 -91.000 TRP 311 1.040 7.322 -27.592 -42.873 -99.200 -91.000 TRP6 311 1.020 8.337 -29.308 -41.601 -99.200 -91.000 TYR 327 0.840 1.131 -25.634 -25.263 -99.200 -91.000 PHE 332 1.000 13.180 -28.238 -28.078 -99.200 -91.000 TYR 351 0.840 -15.192 -31.018 -42.317 -99.200 -91.000 PHE 353 1.000 -9.542 -33.213 -52.257 -99.200 -91.000 TYR 377 0.840 -11.966 -14.848 -77.259 -99.200 -91.000 HIS 385 0.900 -16.369 -7.958 -61.439 -99.200 -91.000 TYR 390 0.840 -4.612 -2.138 -65.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2iA1 MET 1 HA -0.00 0.02 0.14 -0.75 4.52 3.92 2b2iA1 MET 1 HB2 -0.00 -0.03 -0.10 -0.04 2.15 1.97 2b2iA1 MET 1 HB3 -0.01 0.02 0.11 -0.04 2.03 2.11 2b2iA1 MET 1 HG2 -0.01 0.03 0.05 -0.04 2.63 2.66 2b2iA1 MET 1 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.53 2b2iA1 MET 1 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 2b2iA1 SER 2 H 0.00 0.23 0.05 -0.55 8.46 8.19 2b2iA1 SER 2 HA 0.01 -0.00 0.46 -0.75 4.49 4.19 2b2iA1 SER 2 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 2b2iA1 SER 2 HB3 0.01 0.48 0.53 -0.04 3.93 4.91 2b2iA1 ASP 3 H 0.01 0.19 0.16 -0.55 8.40 8.21 2b2iA1 ASP 3 HA 0.01 0.13 0.44 -0.75 4.63 4.46 2b2iA1 ASP 3 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2b2iA1 ASP 3 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 2b2iA1 GLY 4 H 0.02 0.06 -0.15 -0.55 8.43 7.81 2b2iA1 GLY 4 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 2b2iA1 GLY 4 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 2b2iA1 ASN 5 H 0.04 0.14 -0.18 -0.55 8.53 7.97 2b2iA1 ASN 5 HA 0.12 -0.10 0.45 -0.75 4.76 4.48 2b2iA1 ASN 5 HB2 0.02 0.32 0.25 -0.04 2.88 3.43 2b2iA1 ASN 5 HB3 0.03 0.15 0.10 -0.04 2.79 3.03 2b2iA1 ASN 5 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2b2iA1 ASN 5 HD22 0.01 0.17 0.10 -0.04 7.74 7.98 2b2iA1 VAL 6 H 0.02 0.46 -0.15 -0.55 8.24 8.02 2b2iA1 VAL 6 HA -0.02 0.06 0.41 -0.75 4.13 3.82 2b2iA1 VAL 6 HB 0.01 0.03 0.12 -0.04 2.12 2.24 2b2iA1 VAL 6 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2b2iA1 VAL 6 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.95 2b2iA1 ALA 7 H 0.05 0.74 -0.13 -0.55 8.40 8.52 2b2iA1 ALA 7 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 2b2iA1 ALA 7 HB3 0.09 0.04 0.12 -0.04 1.41 1.62 2b2iA1 TRP 8 H 0.25 0.58 -0.12 -0.55 7.97 8.14 2b2iA1 TRP 8 HA -0.02 0.00 0.38 -0.75 4.62 4.22 2b2iA1 TRP 8 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.25 2b2iA1 TRP 8 HB3 -0.04 0.07 0.05 -0.04 3.23 3.27 2b2iA1 TRP 8 HD1 -0.04 -0.03 -0.39 -0.04 7.22 6.72 2b2iA1 TRP 8 HE1 0.02 0.38 -0.27 -0.04 10.20 10.30 2b2iA1 TRP 8 HE3 0.00 -0.00 0.02 -0.04 7.59 7.57 2b2iA1 TRP 8 HZ2 0.12 0.08 -0.17 -0.04 7.44 7.43 2b2iA1 TRP 8 HZ3 0.02 0.00 -0.07 -0.04 7.13 7.04 2b2iA1 TRP 8 HH2 0.12 0.00 -0.17 -0.04 7.19 7.10 2b2iA1 ILE 9 H -0.06 0.54 -0.18 -0.55 8.25 8.00 2b2iA1 ILE 9 HA -0.67 0.06 0.54 -0.75 4.18 3.35 2b2iA1 ILE 9 HB -0.19 0.04 0.06 -0.04 1.89 1.77 2b2iA1 ILE 9 HG12 -0.10 0.22 -0.02 -0.04 1.49 1.55 2b2iA1 ILE 9 HG13 -0.19 0.04 -0.07 -0.04 1.21 0.96 2b2iA1 ILE 9 HG23 -0.52 -0.01 -0.05 -0.04 0.93 0.32 2b2iA1 ILE 9 HD13 -0.43 -0.05 -0.11 -0.04 0.88 0.26 2b2iA1 LEU 10 H -0.11 0.67 -0.11 -0.55 8.37 8.27 2b2iA1 LEU 10 HA -0.10 0.02 0.44 -0.75 4.35 3.96 2b2iA1 LEU 10 HB2 -0.04 0.15 0.19 -0.04 1.64 1.90 2b2iA1 LEU 10 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 2b2iA1 LEU 10 HG -0.05 0.09 0.01 -0.04 1.64 1.65 2b2iA1 LEU 10 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2b2iA1 LEU 10 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 2b2iA1 ALA 11 H -0.12 0.57 -0.11 -0.55 8.40 8.19 2b2iA1 ALA 11 HA -0.08 0.01 0.42 -0.75 4.34 3.94 2b2iA1 ALA 11 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 2b2iA1 SER 12 H -0.71 0.71 -0.04 -0.55 8.46 7.87 2b2iA1 SER 12 HA -0.45 -0.08 0.42 -0.75 4.49 3.63 2b2iA1 SER 12 HB2 -0.77 0.06 0.18 -0.04 3.95 3.38 2b2iA1 SER 12 HB3 -0.33 0.12 0.13 -0.04 3.93 3.82 2b2iA1 THR 13 H -0.21 0.51 -0.47 -0.55 8.28 7.56 2b2iA1 THR 13 HA 0.14 0.03 0.42 -0.75 4.39 4.23 2b2iA1 THR 13 HB -0.07 0.17 0.17 -0.04 4.32 4.55 2b2iA1 THR 13 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.95 2b2iA1 ALA 14 H -0.09 0.48 -0.07 -0.55 8.40 8.17 2b2iA1 ALA 14 HA -0.04 0.00 0.44 -0.75 4.34 3.98 2b2iA1 ALA 14 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2b2iA1 LEU 15 H -0.12 0.54 -0.18 -0.55 8.37 8.06 2b2iA1 LEU 15 HA -0.11 -0.01 0.39 -0.75 4.35 3.87 2b2iA1 LEU 15 HB2 -0.15 0.15 0.23 -0.04 1.64 1.83 2b2iA1 LEU 15 HB3 -0.18 -0.02 0.13 -0.04 1.64 1.53 2b2iA1 LEU 15 HG -0.17 0.19 -0.01 -0.04 1.64 1.60 2b2iA1 LEU 15 HD13 -0.13 -0.03 -0.06 -0.04 0.93 0.67 2b2iA1 LEU 15 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.21 2b2iA1 VAL 16 H -0.10 0.56 -0.12 -0.55 8.24 8.04 2b2iA1 VAL 16 HA -0.18 0.02 0.46 -0.75 4.13 3.67 2b2iA1 VAL 16 HB -0.17 0.12 0.09 -0.04 2.12 2.12 2b2iA1 VAL 16 HG13 -0.43 -0.02 -0.21 -0.04 0.97 0.28 2b2iA1 VAL 16 HG23 -0.23 0.04 -0.09 -0.04 0.95 0.62 2b2iA1 MET 17 H -0.10 0.51 -0.21 -0.55 8.47 8.12 2b2iA1 MET 17 HA -0.14 0.00 0.43 -0.75 4.52 4.06 2b2iA1 MET 17 HB2 -0.08 0.03 0.13 -0.04 2.15 2.19 2b2iA1 MET 17 HB3 -0.06 0.19 0.21 -0.04 2.03 2.32 2b2iA1 MET 17 HG2 -0.09 -0.07 0.03 -0.04 2.63 2.46 2b2iA1 MET 17 HG3 -0.05 -0.02 0.00 -0.04 2.56 2.45 2b2iA1 MET 17 HE3 -0.06 -0.03 -0.07 -0.04 2.10 1.90 2b2iA1 LEU 18 H -0.06 0.48 -0.20 -0.55 8.37 8.04 2b2iA1 LEU 18 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2b2iA1 LEU 18 HB2 0.05 0.03 0.12 -0.04 1.64 1.80 2b2iA1 LEU 18 HB3 0.03 0.21 0.13 -0.04 1.64 1.98 2b2iA1 LEU 18 HG 0.12 -0.04 -0.10 -0.04 1.64 1.58 2b2iA1 LEU 18 HD13 0.10 -0.02 0.04 -0.04 0.93 1.02 2b2iA1 LEU 18 HD23 0.29 -0.01 -0.00 -0.04 0.89 1.13 2b2iA1 MET 19 H -0.13 0.37 -0.48 -0.55 8.47 7.69 2b2iA1 MET 19 HA -0.10 -0.02 0.33 -0.75 4.52 3.97 2b2iA1 MET 19 HB2 -0.26 0.29 0.11 -0.04 2.15 2.25 2b2iA1 MET 19 HB3 -0.31 -0.09 0.04 -0.04 2.03 1.63 2b2iA1 MET 19 HG2 -0.12 -0.02 0.06 -0.04 2.63 2.51 2b2iA1 MET 19 HG3 -0.13 0.26 0.12 -0.04 2.56 2.76 2b2iA1 MET 19 HE3 -1.10 0.01 -0.04 -0.04 2.10 0.92 2b2iA1 VAL 20 H -0.20 0.57 -0.37 -0.55 8.24 7.69 2b2iA1 VAL 20 HA -0.25 0.02 0.39 -0.75 4.13 3.53 2b2iA1 VAL 20 HB -0.26 0.14 0.16 -0.04 2.12 2.12 2b2iA1 VAL 20 HG13 -0.25 -0.06 -0.12 -0.04 0.97 0.51 2b2iA1 VAL 20 HG23 -0.20 0.01 -0.05 -0.04 0.95 0.67 2b2iA1 PRO 21 HA -0.73 0.01 0.50 -0.51 4.44 3.70 2b2iA1 PRO 21 HB2 -0.66 -0.01 -0.02 -0.04 2.28 1.55 2b2iA1 PRO 21 HB3 -1.19 -0.00 0.05 -0.04 2.02 0.84 2b2iA1 PRO 21 HG2 -0.15 0.19 0.11 -0.04 2.03 2.13 2b2iA1 PRO 21 HG3 -0.20 0.00 0.05 -0.04 2.03 1.83 2b2iA1 PRO 21 HD2 -0.23 0.31 0.14 -0.04 3.68 3.86 2b2iA1 PRO 21 HD3 -0.42 0.07 0.09 -0.04 3.65 3.35 2b2iA1 GLY 22 H -0.22 0.54 -0.41 -0.55 8.43 7.80 2b2iA1 GLY 22 HA2 0.10 -0.05 0.36 -0.51 4.01 3.91 2b2iA1 GLY 22 HA3 -0.03 0.10 0.22 -0.51 4.01 3.80 2b2iA1 VAL 23 H -0.25 0.64 -0.26 -0.55 8.24 7.82 2b2iA1 VAL 23 HA -0.25 -0.03 0.37 -0.75 4.13 3.47 2b2iA1 VAL 23 HB -0.27 0.20 0.16 -0.04 2.12 2.16 2b2iA1 VAL 23 HG13 -0.50 -0.04 -0.33 -0.04 0.97 0.05 2b2iA1 VAL 23 HG23 -0.28 0.07 0.04 -0.04 0.95 0.73 2b2iA1 GLY 24 H -0.35 0.35 -0.17 -0.55 8.43 7.71 2b2iA1 GLY 24 HA2 -0.08 0.07 0.38 -0.51 4.01 3.87 2b2iA1 GLY 24 HA3 -0.29 0.02 0.40 -0.51 4.01 3.63 2b2iA1 PHE 25 H -0.39 0.62 -0.15 -0.55 8.34 7.86 2b2iA1 PHE 25 HA 0.08 -0.03 0.42 -0.75 4.62 4.34 2b2iA1 PHE 25 HB2 0.07 0.06 0.13 -0.04 3.15 3.37 2b2iA1 PHE 25 HB3 0.07 0.01 0.01 -0.04 3.06 3.11 2b2iA1 PHE 25 HD2 0.06 -0.03 -0.10 -0.04 7.28 7.17 2b2iA1 PHE 25 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.32 2b2iA1 PHE 25 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.39 2b2iA1 PHE 26 H 0.22 0.61 -0.05 -0.55 8.34 8.56 2b2iA1 PHE 26 HA 0.08 0.02 0.51 -0.75 4.62 4.47 2b2iA1 PHE 26 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 2b2iA1 PHE 26 HB3 -0.25 0.17 0.18 -0.04 3.06 3.12 2b2iA1 PHE 26 HD2 -0.11 0.04 -0.05 -0.04 7.28 7.12 2b2iA1 PHE 26 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 2b2iA1 PHE 26 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 2b2iA1 TYR 27 H 0.08 0.65 -0.16 -0.55 8.29 8.31 2b2iA1 TYR 27 HA -0.11 0.05 0.45 -0.75 4.56 4.19 2b2iA1 TYR 27 HB2 0.02 0.12 0.06 -0.04 3.06 3.21 2b2iA1 TYR 27 HB3 -0.00 -0.08 -0.08 -0.04 2.98 2.78 2b2iA1 TYR 27 HD2 0.02 0.00 -0.12 -0.04 7.15 7.00 2b2iA1 TYR 27 HE2 0.14 0.12 -0.01 -0.04 6.85 7.06 2b2iA1 ALA 28 H 0.17 0.67 -0.14 -0.55 8.40 8.56 2b2iA1 ALA 28 HA 0.14 -0.06 0.34 -0.75 4.34 4.01 2b2iA1 ALA 28 HB3 0.21 -0.00 0.09 -0.04 1.41 1.67 2b2iA1 GLY 29 H 0.09 0.54 -0.34 -0.55 8.43 8.17 2b2iA1 GLY 29 HA2 -0.15 -0.07 0.42 -0.51 4.01 3.71 2b2iA1 GLY 29 HA3 -0.06 0.02 0.32 -0.51 4.01 3.78 2b2iA1 MET 30 H 0.01 0.48 -0.36 -0.55 8.47 8.05 2b2iA1 MET 30 HA -0.02 0.01 0.70 -0.75 4.52 4.45 2b2iA1 MET 30 HB2 -0.03 0.12 0.07 -0.04 2.15 2.26 2b2iA1 MET 30 HB3 -0.03 -0.01 0.10 -0.04 2.03 2.05 2b2iA1 MET 30 HG2 -0.11 -0.10 -0.02 -0.04 2.63 2.36 2b2iA1 MET 30 HG3 -0.20 0.10 0.03 -0.04 2.56 2.45 2b2iA1 MET 30 HE3 -0.14 0.05 -0.04 -0.04 2.10 1.93 2b2iA1 VAL 31 H 0.13 0.32 -0.25 -0.55 8.24 7.90 2b2iA1 VAL 31 HA 0.05 0.24 0.81 -0.75 4.13 4.47 2b2iA1 VAL 31 HB 0.02 -0.15 0.11 -0.04 2.12 2.06 2b2iA1 VAL 31 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 2b2iA1 VAL 31 HG23 0.07 0.08 -0.17 -0.04 0.95 0.88 2b2iA1 ARG 32 H 0.04 0.11 0.12 -0.55 8.46 8.17 2b2iA1 ARG 32 HA 0.09 0.22 0.59 -0.75 4.34 4.49 2b2iA1 ARG 32 HB2 0.01 -0.01 0.14 -0.04 1.90 2.01 2b2iA1 ARG 32 HB3 0.01 -0.12 0.10 -0.04 1.80 1.74 2b2iA1 ARG 32 HG2 0.05 0.03 0.08 -0.04 1.67 1.79 2b2iA1 ARG 32 HG3 0.05 0.10 0.01 -0.04 1.67 1.80 2b2iA1 ARG 32 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 2b2iA1 ARG 32 HD3 0.06 0.06 0.03 -0.04 3.22 3.34 2b2iA1 ARG 33 H 0.02 0.26 0.22 -0.55 8.46 8.40 2b2iA1 ARG 33 HA -0.48 0.08 0.41 -0.75 4.34 3.60 2b2iA1 ARG 33 HB2 0.04 0.10 0.22 -0.04 1.90 2.21 2b2iA1 ARG 33 HB3 0.00 0.03 0.15 -0.04 1.80 1.95 2b2iA1 ARG 33 HG2 0.13 -0.08 -0.00 -0.04 1.67 1.67 2b2iA1 ARG 33 HG3 0.23 0.00 0.10 -0.04 1.67 1.96 2b2iA1 ARG 33 HD2 0.03 0.05 0.04 -0.04 3.22 3.30 2b2iA1 ARG 33 HD3 0.05 0.04 0.05 -0.04 3.22 3.31 2b2iA1 LYS 34 H -0.04 0.16 -0.22 -0.55 8.42 7.76 2b2iA1 LYS 34 HA -0.04 0.07 0.52 -0.75 4.32 4.11 2b2iA1 LYS 34 HB2 -0.05 0.16 0.28 -0.04 1.87 2.22 2b2iA1 LYS 34 HB3 -0.05 0.05 0.14 -0.04 1.79 1.89 2b2iA1 LYS 34 HG2 -0.04 -0.11 -0.01 -0.04 1.46 1.26 2b2iA1 LYS 34 HG3 -0.03 -0.10 -0.20 -0.04 1.46 1.09 2b2iA1 LYS 34 HD2 -0.09 0.04 -0.53 -0.04 1.69 1.07 2b2iA1 LYS 34 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.51 2b2iA1 LYS 34 HE2 -0.03 -0.12 0.03 -0.04 2.99 2.82 2b2iA1 LYS 34 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 2b2iA1 ASN 35 H -0.07 0.72 -0.40 -0.55 8.53 8.24 2b2iA1 ASN 35 HA -0.01 -0.03 0.95 -0.75 4.76 4.91 2b2iA1 ASN 35 HB2 -0.01 0.13 0.09 -0.04 2.88 3.05 2b2iA1 ASN 35 HB3 -0.00 -0.07 0.22 -0.04 2.79 2.89 2b2iA1 ASN 35 HD21 -0.01 0.23 0.08 -0.04 7.03 7.29 2b2iA1 ASN 35 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 2b2iA1 ALA 36 H -0.13 0.37 -0.01 -0.55 8.40 8.09 2b2iA1 ALA 36 HA 0.01 0.16 0.40 -0.75 4.34 4.15 2b2iA1 ALA 36 HB3 -0.21 0.02 0.08 -0.04 1.41 1.25 2b2iA1 VAL 37 H -0.10 0.12 -0.08 -0.55 8.24 7.62 2b2iA1 VAL 37 HA -0.08 0.12 0.38 -0.75 4.13 3.79 2b2iA1 VAL 37 HB -0.11 -0.07 -0.01 -0.04 2.12 1.89 2b2iA1 VAL 37 HG13 -0.31 0.03 -0.19 -0.04 0.97 0.47 2b2iA1 VAL 37 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.69 2b2iA1 ASN 38 H -0.02 0.04 -0.37 -0.55 8.53 7.63 2b2iA1 ASN 38 HA -0.05 0.08 0.30 -0.75 4.76 4.33 2b2iA1 ASN 38 HB2 0.21 -0.03 -0.13 -0.04 2.88 2.89 2b2iA1 ASN 38 HB3 0.05 0.10 0.09 -0.04 2.79 2.99 2b2iA1 ASN 38 HD21 0.08 0.04 -0.05 -0.04 7.03 7.06 2b2iA1 ASN 38 HD22 0.68 0.01 -0.03 -0.04 7.74 8.37 2b2iA1 MET 39 H 0.01 0.51 -0.13 -0.55 8.47 8.30 2b2iA1 MET 39 HA -0.01 0.02 0.36 -0.75 4.52 4.14 2b2iA1 MET 39 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 2b2iA1 MET 39 HB3 0.08 0.08 0.08 -0.04 2.03 2.22 2b2iA1 MET 39 HG2 0.09 0.05 -0.43 -0.04 2.63 2.30 2b2iA1 MET 39 HG3 0.14 0.02 -0.10 -0.04 2.56 2.58 2b2iA1 MET 39 HE3 -0.03 0.01 -0.09 -0.04 2.10 1.94 2b2iA1 ILE 40 H 0.03 0.38 -0.23 -0.55 8.25 7.88 2b2iA1 ILE 40 HA 0.00 0.04 0.52 -0.75 4.18 4.00 2b2iA1 ILE 40 HB 0.09 0.04 0.11 -0.04 1.89 2.09 2b2iA1 ILE 40 HG12 0.23 0.04 -0.18 -0.04 1.49 1.54 2b2iA1 ILE 40 HG13 0.13 0.27 0.09 -0.04 1.21 1.66 2b2iA1 ILE 40 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.02 2b2iA1 ILE 40 HD13 0.28 -0.03 -0.08 -0.04 0.88 1.01 2b2iA1 ALA 41 H -0.04 0.83 0.07 -0.55 8.40 8.71 2b2iA1 ALA 41 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 2b2iA1 ALA 41 HB3 -0.19 0.01 0.07 -0.04 1.41 1.27 2b2iA1 LEU 42 H -0.01 0.61 -0.32 -0.55 8.37 8.11 2b2iA1 LEU 42 HA 0.03 -0.04 0.35 -0.75 4.35 3.93 2b2iA1 LEU 42 HB2 -0.12 0.20 0.08 -0.04 1.64 1.76 2b2iA1 LEU 42 HB3 -0.37 -0.03 -0.03 -0.04 1.64 1.16 2b2iA1 LEU 42 HG -0.05 0.21 0.02 -0.04 1.64 1.77 2b2iA1 LEU 42 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 2b2iA1 LEU 42 HD23 -0.34 -0.03 -0.04 -0.04 0.89 0.44 2b2iA1 SER 43 H -0.03 0.42 -0.26 -0.55 8.46 8.04 2b2iA1 SER 43 HA -0.08 0.04 0.46 -0.75 4.49 4.16 2b2iA1 SER 43 HB2 -0.28 0.15 0.03 -0.04 3.95 3.80 2b2iA1 SER 43 HB3 -0.17 0.02 0.17 -0.04 3.93 3.92 2b2iA1 PHE 44 H 0.15 0.40 -0.14 -0.55 8.34 8.20 2b2iA1 PHE 44 HA -0.05 0.04 0.47 -0.75 4.62 4.33 2b2iA1 PHE 44 HB2 -0.03 0.12 0.17 -0.04 3.15 3.37 2b2iA1 PHE 44 HB3 -0.02 -0.03 -0.01 -0.04 3.06 2.96 2b2iA1 PHE 44 HD2 -0.05 0.07 -0.04 -0.04 7.28 7.22 2b2iA1 PHE 44 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2b2iA1 PHE 44 HZ 0.09 -0.00 -0.03 -0.04 7.32 7.34 2b2iA1 ILE 45 H 0.17 0.67 -0.03 -0.55 8.25 8.51 2b2iA1 ILE 45 HA 0.11 -0.02 0.41 -0.75 4.18 3.94 2b2iA1 ILE 45 HB 0.23 0.12 0.10 -0.04 1.89 2.30 2b2iA1 ILE 45 HG12 0.12 -0.05 0.00 -0.04 1.49 1.53 2b2iA1 ILE 45 HG13 0.14 0.24 0.06 -0.04 1.21 1.60 2b2iA1 ILE 45 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2b2iA1 ILE 45 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.89 2b2iA1 SER 46 H 0.14 0.60 -0.26 -0.55 8.46 8.40 2b2iA1 SER 46 HA 0.08 -0.04 0.30 -0.75 4.49 4.08 2b2iA1 SER 46 HB2 -0.01 0.18 0.13 -0.04 3.95 4.21 2b2iA1 SER 46 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.83 2b2iA1 LEU 47 H -0.03 0.42 -0.34 -0.55 8.37 7.88 2b2iA1 LEU 47 HA -0.09 -0.02 0.44 -0.75 4.35 3.93 2b2iA1 LEU 47 HB2 -0.14 0.04 0.14 -0.04 1.64 1.64 2b2iA1 LEU 47 HB3 -0.02 0.15 0.23 -0.04 1.64 1.95 2b2iA1 LEU 47 HG -0.03 -0.03 -0.19 -0.04 1.64 1.35 2b2iA1 LEU 47 HD13 -0.12 -0.01 0.05 -0.04 0.93 0.81 2b2iA1 LEU 47 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 2b2iA1 ILE 48 H 0.05 0.64 0.04 -0.55 8.25 8.42 2b2iA1 ILE 48 HA 0.03 -0.02 0.35 -0.75 4.18 3.78 2b2iA1 ILE 48 HB 0.06 0.05 0.18 -0.04 1.89 2.14 2b2iA1 ILE 48 HG12 0.06 -0.05 0.03 -0.04 1.49 1.50 2b2iA1 ILE 48 HG13 0.09 0.17 0.11 -0.04 1.21 1.54 2b2iA1 ILE 48 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2b2iA1 ILE 48 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.82 2b2iA1 ILE 49 H 0.03 0.84 -0.05 -0.55 8.25 8.51 2b2iA1 ILE 49 HA 0.02 -0.03 0.41 -0.75 4.18 3.83 2b2iA1 ILE 49 HB -0.01 0.20 0.09 -0.04 1.89 2.13 2b2iA1 ILE 49 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 2b2iA1 ILE 49 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 2b2iA1 ILE 49 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.65 2b2iA1 ILE 49 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 2b2iA1 THR 50 H -0.02 0.68 -0.14 -0.55 8.28 8.24 2b2iA1 THR 50 HA -0.00 -0.07 0.35 -0.75 4.39 3.91 2b2iA1 THR 50 HB -0.10 0.13 0.23 -0.04 4.32 4.54 2b2iA1 THR 50 HG23 -0.21 -0.05 -0.15 -0.04 1.22 0.77 2b2iA1 VAL 51 H -0.01 0.73 -0.06 -0.55 8.24 8.34 2b2iA1 VAL 51 HA 0.04 -0.02 0.37 -0.75 4.13 3.76 2b2iA1 VAL 51 HB 0.02 0.12 0.12 -0.04 2.12 2.34 2b2iA1 VAL 51 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2b2iA1 VAL 51 HG23 -0.04 0.06 0.01 -0.04 0.95 0.94 2b2iA1 LEU 52 H 0.05 0.52 -0.16 -0.55 8.37 8.23 2b2iA1 LEU 52 HA 0.07 0.01 0.46 -0.75 4.35 4.14 2b2iA1 LEU 52 HB2 0.06 0.09 0.20 -0.04 1.64 1.96 2b2iA1 LEU 52 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 2b2iA1 LEU 52 HG 0.04 0.30 0.14 -0.04 1.64 2.08 2b2iA1 LEU 52 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2b2iA1 LEU 52 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 2b2iA1 LEU 53 H 0.07 0.66 0.07 -0.55 8.37 8.63 2b2iA1 LEU 53 HA 0.05 -0.01 0.44 -0.75 4.35 4.08 2b2iA1 LEU 53 HB2 0.00 0.11 0.11 -0.04 1.64 1.83 2b2iA1 LEU 53 HB3 -0.24 -0.06 0.03 -0.04 1.64 1.33 2b2iA1 LEU 53 HG 0.05 0.14 0.10 -0.04 1.64 1.89 2b2iA1 LEU 53 HD13 0.03 0.00 -0.01 -0.04 0.93 0.92 2b2iA1 LEU 53 HD23 0.19 -0.02 0.01 -0.04 0.89 1.04 2b2iA1 TRP 54 H 0.22 0.78 -0.18 -0.55 7.97 8.24 2b2iA1 TRP 54 HA -0.08 -0.14 0.44 -0.75 4.62 4.08 2b2iA1 TRP 54 HB2 -0.04 0.16 0.11 -0.04 3.23 3.42 2b2iA1 TRP 54 HB3 -0.03 0.11 0.11 -0.04 3.23 3.39 2b2iA1 TRP 54 HD1 -0.05 0.02 -0.17 -0.04 7.22 6.98 2b2iA1 TRP 54 HE1 -0.07 0.17 -0.02 -0.04 10.20 10.24 2b2iA1 TRP 54 HE3 -0.00 -0.02 -0.09 -0.04 7.59 7.43 2b2iA1 TRP 54 HZ2 0.33 0.03 -0.12 -0.04 7.44 7.64 2b2iA1 TRP 54 HZ3 0.24 0.01 -0.14 -0.04 7.13 7.21 2b2iA1 TRP 54 HH2 0.50 0.03 -0.13 -0.04 7.19 7.55 2b2iA1 ILE 55 H 0.19 0.55 -0.14 -0.55 8.25 8.30 2b2iA1 ILE 55 HA 0.06 0.01 0.41 -0.75 4.18 3.91 2b2iA1 ILE 55 HB 0.11 0.12 0.23 -0.04 1.89 2.31 2b2iA1 ILE 55 HG12 0.15 0.37 0.17 -0.04 1.49 2.15 2b2iA1 ILE 55 HG13 0.08 -0.06 0.02 -0.04 1.21 1.20 2b2iA1 ILE 55 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 2b2iA1 ILE 55 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 2b2iA1 PHE 56 H 0.20 0.66 0.04 -0.55 8.34 8.69 2b2iA1 PHE 56 HA 0.06 -0.01 0.46 -0.75 4.62 4.38 2b2iA1 PHE 56 HB2 0.06 0.07 0.14 -0.04 3.15 3.37 2b2iA1 PHE 56 HB3 -0.03 -0.01 0.24 -0.04 3.06 3.22 2b2iA1 PHE 56 HD2 0.18 -0.02 0.06 -0.04 7.28 7.46 2b2iA1 PHE 56 HE2 0.08 -0.00 -0.02 -0.04 7.38 7.40 2b2iA1 PHE 56 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.27 2b2iA1 TYR 57 H -0.35 0.42 0.07 -0.55 8.29 7.88 2b2iA1 TYR 57 HA -0.11 0.04 0.63 -0.75 4.56 4.37 2b2iA1 TYR 57 HB2 -0.29 -0.02 0.07 -0.04 3.06 2.78 2b2iA1 TYR 57 HB3 -0.56 0.08 -0.21 -0.04 2.98 2.26 2b2iA1 TYR 57 HD2 -1.12 -0.04 -0.22 -0.04 7.15 5.73 2b2iA1 TYR 57 HE2 -0.21 0.00 -0.04 -0.04 6.85 6.56 2b2iA1 GLY 58 H -0.65 0.69 0.30 -0.55 8.43 8.22 2b2iA1 GLY 58 HA2 -0.32 0.06 0.32 -0.51 4.01 3.56 2b2iA1 GLY 58 HA3 -0.25 0.01 0.24 -0.51 4.01 3.51 2b2iA1 TYR 59 H -0.76 0.77 0.02 -0.55 8.29 7.77 2b2iA1 TYR 59 HA -1.76 0.04 0.35 -0.75 4.56 2.44 2b2iA1 TYR 59 HB2 -1.54 -0.00 0.01 -0.04 3.06 1.49 2b2iA1 TYR 59 HB3 -0.50 0.07 0.03 -0.04 2.98 2.54 2b2iA1 TYR 59 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.02 2b2iA1 TYR 59 HE2 -0.37 0.02 -0.14 -0.04 6.85 6.32 2b2iA1 SER 60 H -0.14 0.16 -0.37 -0.55 8.46 7.56 2b2iA1 SER 60 HA -0.00 -0.01 0.27 -0.75 4.49 4.00 2b2iA1 SER 60 HB2 0.09 -0.01 -0.46 -0.04 3.95 3.52 2b2iA1 SER 60 HB3 -0.03 0.19 0.05 -0.04 3.93 4.10 2b2iA1 VAL 61 H -0.15 0.63 -0.11 -0.55 8.24 8.07 2b2iA1 VAL 61 HA -0.14 0.22 0.32 -0.75 4.13 3.77 2b2iA1 VAL 61 HB -0.09 0.05 0.07 -0.04 2.12 2.10 2b2iA1 VAL 61 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.76 2b2iA1 VAL 61 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 2b2iA1 SER 62 H -0.28 0.29 -0.45 -0.55 8.46 7.48 2b2iA1 SER 62 HA -0.22 0.16 0.68 -0.75 4.49 4.37 2b2iA1 SER 62 HB2 -0.15 0.05 0.12 -0.04 3.95 3.94 2b2iA1 SER 62 HB3 -0.50 -0.09 -0.07 -0.04 3.93 3.22 2b2iA1 PHE 63 H -0.17 0.62 0.06 -0.55 8.34 8.30 2b2iA1 PHE 63 HA 0.13 0.28 1.00 -0.75 4.62 5.28 2b2iA1 PHE 63 HB2 -0.51 -0.02 0.01 -0.04 3.15 2.58 2b2iA1 PHE 63 HB3 0.10 -0.03 0.13 -0.04 3.06 3.22 2b2iA1 PHE 63 HD2 0.03 0.08 -0.06 -0.04 7.28 7.30 2b2iA1 PHE 63 HE2 0.58 0.01 -0.16 -0.04 7.38 7.77 2b2iA1 PHE 63 HZ 0.43 -0.05 -0.11 -0.04 7.32 7.55 2b2iA1 GLY 64 H -0.04 0.52 -0.07 -0.55 8.43 8.28 2b2iA1 GLY 64 HA2 -0.15 0.06 0.58 -0.51 4.01 3.99 2b2iA1 GLY 64 HA3 -0.18 -0.01 0.33 -0.51 4.01 3.64 2b2iA1 ASN 65 H -0.23 -0.02 0.11 -0.55 8.53 7.84 2b2iA1 ASN 65 HA -0.01 0.07 0.38 -0.75 4.76 4.45 2b2iA1 ASN 65 HB2 -0.09 -0.16 0.12 -0.04 2.88 2.71 2b2iA1 ASN 65 HB3 -0.04 0.11 0.00 -0.04 2.79 2.82 2b2iA1 ASN 65 HD21 -0.10 0.05 0.04 -0.04 7.03 6.98 2b2iA1 ASN 65 HD22 -0.09 -0.04 0.04 -0.04 7.74 7.61 2b2iA1 ASP 66 H 0.07 0.08 0.18 -0.55 8.40 8.18 2b2iA1 ASP 66 HA 0.06 0.30 0.57 -0.75 4.63 4.82 2b2iA1 ASP 66 HB2 0.26 0.24 0.02 -0.04 2.71 3.19 2b2iA1 ASP 66 HB3 0.11 -0.08 0.13 -0.04 2.70 2.82 2b2iA1 ILE 67 H -0.03 0.84 0.30 -0.55 8.25 8.81 2b2iA1 ILE 67 HA -0.00 0.11 0.95 -0.75 4.18 4.49 2b2iA1 ILE 67 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 2b2iA1 ILE 67 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.35 2b2iA1 ILE 67 HG13 -0.03 -0.08 0.12 -0.04 1.21 1.18 2b2iA1 ILE 67 HG23 -0.07 0.10 -0.26 -0.04 0.93 0.65 2b2iA1 ILE 67 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.58 2b2iA1 SER 68 H 0.01 0.22 0.09 -0.55 8.46 8.23 2b2iA1 SER 68 HA -0.01 0.06 0.32 -0.75 4.49 4.10 2b2iA1 SER 68 HB2 -0.03 0.14 -0.03 -0.04 3.95 3.99 2b2iA1 SER 68 HB3 -0.06 0.02 0.21 -0.04 3.93 4.06 2b2iA1 GLY 69 H 0.10 0.07 -0.49 -0.55 8.43 7.57 2b2iA1 GLY 69 HA2 0.22 0.13 0.22 -0.51 4.01 4.08 2b2iA1 GLY 69 HA3 0.13 0.05 0.32 -0.51 4.01 4.00 2b2iA1 ILE 70 H 0.08 0.28 -0.54 -0.55 8.25 7.53 2b2iA1 ILE 70 HA 0.35 0.12 0.97 -0.75 4.18 4.86 2b2iA1 ILE 70 HB 0.25 -0.02 0.07 -0.04 1.89 2.15 2b2iA1 ILE 70 HG12 0.08 0.06 -0.13 -0.04 1.49 1.46 2b2iA1 ILE 70 HG13 0.05 -0.06 -0.04 -0.04 1.21 1.12 2b2iA1 ILE 70 HG23 -0.35 0.04 -0.01 -0.04 0.93 0.58 2b2iA1 ILE 70 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.86 2b2iA1 ILE 71 H 0.01 0.23 0.11 -0.55 8.25 8.05 2b2iA1 ILE 71 HA -0.33 0.21 0.58 -0.75 4.18 3.88 2b2iA1 ILE 71 HB 0.04 -0.01 -0.30 -0.04 1.89 1.58 2b2iA1 ILE 71 HG12 -0.07 -0.07 0.03 -0.04 1.49 1.34 2b2iA1 ILE 71 HG13 -0.19 -0.00 0.26 -0.04 1.21 1.23 2b2iA1 ILE 71 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 2b2iA1 ILE 71 HD13 -0.10 -0.00 0.01 -0.04 0.88 0.75 2b2iA1 GLY 72 H -0.39 0.51 0.23 -0.55 8.43 8.23 2b2iA1 GLY 72 HA2 -0.27 0.29 0.70 -0.51 4.01 4.22 2b2iA1 GLY 72 HA3 -0.25 0.06 0.10 -0.51 4.01 3.42 2b2iA1 GLY 73 H -0.12 0.39 0.01 -0.55 8.43 8.17 2b2iA1 GLY 73 HA2 -0.10 0.14 0.43 -0.51 4.01 3.97 2b2iA1 GLY 73 HA3 -0.10 -0.08 0.35 -0.51 4.01 3.66 2b2iA1 LEU 74 H -0.08 0.16 0.09 -0.55 8.37 7.99 2b2iA1 LEU 74 HA -0.06 0.22 0.79 -0.75 4.35 4.54 2b2iA1 LEU 74 HB2 -0.05 0.02 0.10 -0.04 1.64 1.67 2b2iA1 LEU 74 HB3 -0.03 0.01 0.22 -0.04 1.64 1.80 2b2iA1 LEU 74 HG -0.09 -0.02 -0.06 -0.04 1.64 1.43 2b2iA1 LEU 74 HD13 -0.09 0.01 0.00 -0.04 0.93 0.81 2b2iA1 LEU 74 HD23 -0.12 0.04 -0.10 -0.04 0.89 0.67 2b2iA1 ASN 75 H -0.17 0.09 -0.28 -0.55 8.53 7.62 2b2iA1 ASN 75 HA -0.07 0.12 0.41 -0.75 4.76 4.47 2b2iA1 ASN 75 HB2 -0.23 0.09 0.08 -0.04 2.88 2.78 2b2iA1 ASN 75 HB3 -0.17 -0.02 0.10 -0.04 2.79 2.66 2b2iA1 ASN 75 HD21 -1.06 0.04 0.01 -0.04 7.03 5.98 2b2iA1 ASN 75 HD22 -0.84 0.09 -0.09 -0.04 7.74 6.87 2b2iA1 TYR 76 H -0.06 0.02 -0.39 -0.55 8.29 7.32 2b2iA1 TYR 76 HA 0.07 0.53 0.77 -0.75 4.56 5.18 2b2iA1 TYR 76 HB2 0.00 -0.08 -0.08 -0.04 3.06 2.86 2b2iA1 TYR 76 HB3 0.25 -0.05 -0.01 -0.04 2.98 3.14 2b2iA1 TYR 76 HD2 -0.03 0.27 -0.24 -0.04 7.15 7.11 2b2iA1 TYR 76 HE2 0.06 0.17 -0.09 -0.04 6.85 6.95 2b2iA1 ALA 77 H 0.08 0.36 -0.29 -0.55 8.40 8.00 2b2iA1 ALA 77 HA 0.11 0.07 0.54 -0.75 4.34 4.30 2b2iA1 ALA 77 HB3 0.10 0.01 0.20 -0.04 1.41 1.67 2b2iA1 LEU 78 H 0.18 0.56 0.38 -0.55 8.37 8.94 2b2iA1 LEU 78 HA 0.12 0.03 0.29 -0.75 4.35 4.03 2b2iA1 LEU 78 HB2 0.14 -0.04 -0.32 -0.04 1.64 1.37 2b2iA1 LEU 78 HB3 0.08 -0.00 0.18 -0.04 1.64 1.86 2b2iA1 LEU 78 HG 0.06 -0.03 0.01 -0.04 1.64 1.64 2b2iA1 LEU 78 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2b2iA1 LEU 78 HD23 0.09 0.00 0.00 -0.04 0.89 0.94 2b2iA1 LEU 79 H 0.11 0.41 -0.28 -0.55 8.37 8.06 2b2iA1 LEU 79 HA 0.09 0.06 0.22 -0.75 4.35 3.96 2b2iA1 LEU 79 HB2 0.02 0.14 -0.01 -0.04 1.64 1.75 2b2iA1 LEU 79 HB3 -0.03 -0.07 0.15 -0.04 1.64 1.66 2b2iA1 LEU 79 HG 0.03 -0.03 -0.26 -0.04 1.64 1.34 2b2iA1 LEU 79 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2b2iA1 LEU 79 HD23 -0.09 0.01 0.00 -0.04 0.89 0.77 2b2iA1 SER 80 H 0.13 0.55 -0.62 -0.55 8.46 7.97 2b2iA1 SER 80 HA 0.08 -0.04 0.44 -0.75 4.49 4.21 2b2iA1 SER 80 HB2 0.08 0.07 0.05 -0.04 3.95 4.12 2b2iA1 SER 80 HB3 0.12 0.08 0.08 -0.04 3.93 4.17 2b2iA1 GLY 81 H 0.07 0.11 0.20 -0.55 8.43 8.26 2b2iA1 GLY 81 HA2 0.08 -0.06 0.31 -0.51 4.01 3.84 2b2iA1 GLY 81 HA3 0.19 0.12 0.43 -0.51 4.01 4.25 2b2iA1 VAL 82 H 0.03 0.56 -0.40 -0.55 8.24 7.88 2b2iA1 VAL 82 HA -0.14 0.08 0.66 -0.75 4.13 3.97 2b2iA1 VAL 82 HB -0.08 0.09 0.11 -0.04 2.12 2.19 2b2iA1 VAL 82 HG13 -0.22 -0.04 -0.29 -0.04 0.97 0.38 2b2iA1 VAL 82 HG23 -0.20 0.03 -0.23 -0.04 0.95 0.51 2b2iA1 LYS 83 H -0.04 0.23 0.16 -0.55 8.42 8.22 2b2iA1 LYS 83 HA -0.03 0.25 0.89 -0.75 4.32 4.68 2b2iA1 LYS 83 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.80 2b2iA1 LYS 83 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.77 2b2iA1 LYS 83 HG2 0.00 0.11 -0.19 -0.04 1.46 1.34 2b2iA1 LYS 83 HG3 0.01 -0.01 -0.63 -0.04 1.46 0.78 2b2iA1 LYS 83 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 2b2iA1 LYS 83 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2b2iA1 LYS 83 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2b2iA1 LYS 83 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 2b2iA1 GLY 84 H -0.02 0.19 0.15 -0.55 8.43 8.21 2b2iA1 GLY 84 HA2 -0.02 0.10 0.37 -0.51 4.01 3.96 2b2iA1 GLY 84 HA3 -0.02 0.06 0.44 -0.51 4.01 3.98 2b2iA1 GLU 85 H -0.02 0.21 0.23 -0.55 8.60 8.48 2b2iA1 GLU 85 HA -0.03 0.07 0.58 -0.75 4.29 4.16 2b2iA1 GLU 85 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 2b2iA1 GLU 85 HB3 -0.03 0.03 0.13 -0.04 1.99 2.09 2b2iA1 GLU 85 HG2 -0.02 -0.06 0.16 -0.04 2.34 2.37 2b2iA1 GLU 85 HG3 -0.04 0.05 0.03 -0.04 2.34 2.35 2b2iA1 ASP 86 H -0.03 0.48 -0.20 -0.55 8.40 8.10 2b2iA1 ASP 86 HA 0.01 0.13 0.56 -0.75 4.63 4.57 2b2iA1 ASP 86 HB2 -0.06 0.14 0.16 -0.04 2.71 2.91 2b2iA1 ASP 86 HB3 -0.06 0.02 0.00 -0.04 2.70 2.62 2b2iA1 LEU 87 H -0.05 0.30 -0.50 -0.55 8.37 7.58 2b2iA1 LEU 87 HA -0.15 0.08 0.30 -0.75 4.35 3.83 2b2iA1 LEU 87 HB2 -0.05 0.26 -0.05 -0.04 1.64 1.76 2b2iA1 LEU 87 HB3 -0.05 -0.02 -0.14 -0.04 1.64 1.39 2b2iA1 LEU 87 HG -0.07 0.07 -0.32 -0.04 1.64 1.28 2b2iA1 LEU 87 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2b2iA1 LEU 87 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 2b2iA1 LEU 88 H -0.03 0.13 -0.32 -0.55 8.37 7.61 2b2iA1 LEU 88 HA -0.05 0.06 0.42 -0.75 4.35 4.04 2b2iA1 LEU 88 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 2b2iA1 LEU 88 HB3 -0.03 0.12 0.10 -0.04 1.64 1.79 2b2iA1 LEU 88 HG -0.10 0.05 -0.18 -0.04 1.64 1.37 2b2iA1 LEU 88 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2b2iA1 LEU 88 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 2b2iA1 PHE 89 H 0.09 0.39 -0.29 -0.55 8.34 7.97 2b2iA1 PHE 89 HA -0.08 0.04 0.39 -0.75 4.62 4.21 2b2iA1 PHE 89 HB2 -0.11 0.04 0.15 -0.04 3.15 3.19 2b2iA1 PHE 89 HB3 -0.11 0.11 0.19 -0.04 3.06 3.21 2b2iA1 PHE 89 HD2 -0.12 -0.00 -0.03 -0.04 7.28 7.09 2b2iA1 PHE 89 HE2 -0.93 0.04 -0.04 -0.04 7.38 6.41 2b2iA1 PHE 89 HZ -0.35 0.06 -0.04 -0.04 7.32 6.96 2b2iA1 MET 90 H -0.09 0.63 -0.19 -0.55 8.47 8.28 2b2iA1 MET 90 HA -0.25 0.02 0.32 -0.75 4.52 3.86 2b2iA1 MET 90 HB2 -0.83 0.09 0.07 -0.04 2.15 1.44 2b2iA1 MET 90 HB3 -0.29 0.10 0.13 -0.04 2.03 1.92 2b2iA1 MET 90 HG2 -1.06 -0.05 -0.05 -0.04 2.63 1.44 2b2iA1 MET 90 HG3 -0.83 0.01 -0.06 -0.04 2.56 1.64 2b2iA1 MET 90 HE3 -0.09 0.02 -0.03 -0.04 2.10 1.96 2b2iA1 MET 91 H -0.09 0.53 -0.20 -0.55 8.47 8.16 2b2iA1 MET 91 HA -0.04 -0.02 0.34 -0.75 4.52 4.05 2b2iA1 MET 91 HB2 -0.05 0.05 0.10 -0.04 2.15 2.22 2b2iA1 MET 91 HB3 -0.04 0.09 0.11 -0.04 2.03 2.14 2b2iA1 MET 91 HG2 -0.04 -0.03 -0.04 -0.04 2.63 2.49 2b2iA1 MET 91 HG3 -0.05 -0.00 -0.18 -0.04 2.56 2.29 2b2iA1 MET 91 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 2b2iA1 TYR 92 H -0.02 0.63 -0.18 -0.55 8.29 8.17 2b2iA1 TYR 92 HA -0.14 -0.02 0.44 -0.75 4.56 4.09 2b2iA1 TYR 92 HB2 -0.17 0.03 0.10 -0.04 3.06 2.98 2b2iA1 TYR 92 HB3 -0.31 0.10 0.17 -0.04 2.98 2.90 2b2iA1 TYR 92 HD2 -0.26 -0.02 -0.07 -0.04 7.15 6.76 2b2iA1 TYR 92 HE2 -0.25 0.02 -0.22 -0.04 6.85 6.36 2b2iA1 GLN 93 H -0.36 0.76 -0.07 -0.55 8.47 8.26 2b2iA1 GLN 93 HA -0.64 -0.01 0.38 -0.75 4.36 3.34 2b2iA1 GLN 93 HB2 -0.13 0.16 0.12 -0.04 2.15 2.26 2b2iA1 GLN 93 HB3 0.13 -0.09 -0.05 -0.04 2.02 1.97 2b2iA1 GLN 93 HG2 -1.36 0.09 0.05 -0.04 2.40 1.13 2b2iA1 GLN 93 HG3 -1.54 -0.01 -0.06 -0.04 2.39 0.74 2b2iA1 GLN 93 HE21 0.28 -0.04 -0.04 -0.04 6.97 7.14 2b2iA1 GLN 93 HE22 0.37 -0.02 -0.03 -0.04 7.69 7.97 2b2iA1 MET 94 H -0.37 0.62 -0.22 -0.55 8.47 7.95 2b2iA1 MET 94 HA -2.22 -0.04 0.34 -0.75 4.52 1.85 2b2iA1 MET 94 HB2 -0.58 0.03 0.04 -0.04 2.15 1.60 2b2iA1 MET 94 HB3 -0.32 0.23 0.13 -0.04 2.03 2.03 2b2iA1 MET 94 HG2 -0.36 -0.05 -0.28 -0.04 2.63 1.90 2b2iA1 MET 94 HG3 -0.38 -0.04 -0.06 -0.04 2.56 2.05 2b2iA1 MET 94 HE3 0.23 -0.01 -0.03 -0.04 2.10 2.25 2b2iA1 MET 95 H -0.30 0.50 -0.35 -0.55 8.47 7.77 2b2iA1 MET 95 HA -0.26 -0.02 0.41 -0.75 4.52 3.90 2b2iA1 MET 95 HB2 -0.18 0.23 0.11 -0.04 2.15 2.27 2b2iA1 MET 95 HB3 -0.21 -0.09 -0.13 -0.04 2.03 1.56 2b2iA1 MET 95 HG2 -0.15 0.26 0.10 -0.04 2.63 2.80 2b2iA1 MET 95 HG3 -0.11 0.08 0.06 -0.04 2.56 2.55 2b2iA1 MET 95 HE3 -0.08 0.00 -0.03 -0.04 2.10 1.95 2b2iA1 PHE 96 H -0.03 0.42 -0.25 -0.55 8.34 7.92 2b2iA1 PHE 96 HA -0.19 0.02 0.42 -0.75 4.62 4.12 2b2iA1 PHE 96 HB2 -0.21 0.22 0.15 -0.04 3.15 3.28 2b2iA1 PHE 96 HB3 0.04 -0.08 -0.06 -0.04 3.06 2.93 2b2iA1 PHE 96 HD2 -0.43 0.07 0.01 -0.04 7.28 6.90 2b2iA1 PHE 96 HE2 -1.59 0.08 -0.01 -0.04 7.38 5.82 2b2iA1 PHE 96 HZ -0.79 0.16 0.07 -0.04 7.32 6.71 2b2iA1 ALA 97 H -0.43 0.44 -0.23 -0.55 8.40 7.64 2b2iA1 ALA 97 HA -1.05 0.02 0.42 -0.75 4.34 2.98 2b2iA1 ALA 97 HB3 -0.71 0.06 0.07 -0.04 1.41 0.78 2b2iA1 ALA 98 H -0.34 0.41 -0.19 -0.55 8.40 7.75 2b2iA1 ALA 98 HA -0.17 0.04 0.35 -0.75 4.34 3.80 2b2iA1 ALA 98 HB3 -0.20 0.04 0.07 -0.04 1.41 1.27 2b2iA1 VAL 99 H -0.23 0.54 -0.19 -0.55 8.24 7.82 2b2iA1 VAL 99 HA -0.22 0.02 0.41 -0.75 4.13 3.59 2b2iA1 VAL 99 HB -0.22 0.10 0.09 -0.04 2.12 2.06 2b2iA1 VAL 99 HG13 -0.36 -0.02 -0.15 -0.04 0.97 0.40 2b2iA1 VAL 99 HG23 -0.28 0.03 -0.04 -0.04 0.95 0.63 2b2iA1 THR 100 H -0.15 0.48 -0.27 -0.55 8.28 7.79 2b2iA1 THR 100 HA -0.08 0.00 0.39 -0.75 4.39 3.95 2b2iA1 THR 100 HB -0.06 0.12 0.18 -0.04 4.32 4.51 2b2iA1 THR 100 HG23 0.36 0.02 0.02 -0.04 1.22 1.58 2b2iA1 ILE 101 H -0.12 0.53 -0.13 -0.55 8.25 7.99 2b2iA1 ILE 101 HA -0.20 -0.01 0.38 -0.75 4.18 3.59 2b2iA1 ILE 101 HB -0.06 0.15 0.11 -0.04 1.89 2.04 2b2iA1 ILE 101 HG12 -0.06 0.24 0.11 -0.04 1.49 1.74 2b2iA1 ILE 101 HG13 -0.04 -0.02 0.01 -0.04 1.21 1.12 2b2iA1 ILE 101 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 2b2iA1 ILE 101 HD13 0.08 -0.03 0.01 -0.04 0.88 0.89 2b2iA1 ALA 102 H -0.10 0.46 -0.32 -0.55 8.40 7.89 2b2iA1 ALA 102 HA -0.02 0.00 0.41 -0.75 4.34 3.98 2b2iA1 ALA 102 HB3 -0.15 0.03 0.13 -0.04 1.41 1.39 2b2iA1 ILE 103 H -0.13 0.62 -0.10 -0.55 8.25 8.09 2b2iA1 ILE 103 HA 0.01 0.00 0.34 -0.75 4.18 3.78 2b2iA1 ILE 103 HB -0.16 0.19 0.15 -0.04 1.89 2.03 2b2iA1 ILE 103 HG12 -0.34 -0.07 0.01 -0.04 1.49 1.05 2b2iA1 ILE 103 HG13 -0.24 0.37 0.07 -0.04 1.21 1.37 2b2iA1 ILE 103 HG23 -0.32 -0.04 -0.16 -0.04 0.93 0.38 2b2iA1 ILE 103 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.30 2b2iA1 LEU 104 H -0.11 0.50 -0.29 -0.55 8.37 7.92 2b2iA1 LEU 104 HA -0.08 -0.01 0.39 -0.75 4.35 3.89 2b2iA1 LEU 104 HB2 -0.41 0.02 0.09 -0.04 1.64 1.31 2b2iA1 LEU 104 HB3 -0.20 0.32 0.11 -0.04 1.64 1.83 2b2iA1 LEU 104 HG -0.17 -0.02 -0.20 -0.04 1.64 1.21 2b2iA1 LEU 104 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 2b2iA1 LEU 104 HD23 -1.04 -0.00 -0.07 -0.04 0.89 -0.26 2b2iA1 THR 105 H -0.01 0.48 -0.47 -0.55 8.28 7.73 2b2iA1 THR 105 HA -0.19 -0.01 0.25 -0.75 4.39 3.68 2b2iA1 THR 105 HB -0.25 -0.12 0.05 -0.04 4.32 3.96 2b2iA1 THR 105 HG23 -0.34 0.03 0.00 -0.04 1.22 0.87 2b2iA1 SER 106 H -0.08 0.42 -0.82 -0.55 8.46 7.43 2b2iA1 SER 106 HA -0.63 0.04 0.38 -0.75 4.49 3.53 2b2iA1 SER 106 HB2 -0.40 0.15 0.05 -0.04 3.95 3.71 2b2iA1 SER 106 HB3 -0.06 0.09 0.08 -0.04 3.93 4.01 2b2iA1 ALA 107 H -0.10 0.53 -0.07 -0.55 8.40 8.22 2b2iA1 ALA 107 HA -0.09 -0.01 0.47 -0.75 4.34 3.95 2b2iA1 ALA 107 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.46 2b2iA1 ILE 108 H -0.13 0.28 -0.50 -0.55 8.25 7.35 2b2iA1 ILE 108 HA -0.08 0.33 0.84 -0.75 4.18 4.51 2b2iA1 ILE 108 HB -0.07 -0.11 0.07 -0.04 1.89 1.73 2b2iA1 ILE 108 HG12 -0.16 -0.01 -0.05 -0.04 1.49 1.23 2b2iA1 ILE 108 HG13 -0.19 0.06 -0.22 -0.04 1.21 0.83 2b2iA1 ILE 108 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.65 2b2iA1 ILE 108 HD13 -0.33 -0.02 -0.08 -0.04 0.88 0.41 2b2iA1 ALA 109 H -0.14 0.29 -0.23 -0.55 8.40 7.77 2b2iA1 ALA 109 HA -0.10 -0.06 0.38 -0.75 4.34 3.81 2b2iA1 ALA 109 HB3 -0.12 0.02 0.08 -0.04 1.41 1.34 2b2iA1 GLU 110 H -0.05 0.07 0.21 -0.55 8.60 8.29 2b2iA1 GLU 110 HA -0.02 -0.12 0.42 -0.75 4.29 3.82 2b2iA1 GLU 110 HB2 -0.02 0.31 -0.07 -0.04 2.09 2.27 2b2iA1 GLU 110 HB3 -0.00 0.00 0.23 -0.04 1.99 2.18 2b2iA1 GLU 110 HG2 -0.01 -0.10 0.08 -0.04 2.34 2.27 2b2iA1 GLU 110 HG3 -0.02 -0.02 -0.20 -0.04 2.34 2.06 2b2iA1 ARG 111 H -0.04 0.35 -0.27 -0.55 8.46 7.95 2b2iA1 ARG 111 HA -0.01 0.02 0.51 -0.75 4.34 4.11 2b2iA1 ARG 111 HB2 -0.01 -0.05 0.20 -0.04 1.90 2.00 2b2iA1 ARG 111 HB3 -0.02 0.06 -0.29 -0.04 1.80 1.51 2b2iA1 ARG 111 HG2 -0.04 -0.04 -0.15 -0.04 1.67 1.40 2b2iA1 ARG 111 HG3 -0.03 0.09 -0.08 -0.04 1.67 1.61 2b2iA1 ARG 111 HD2 -0.05 -0.07 -0.15 -0.04 3.22 2.90 2b2iA1 ARG 111 HD3 -0.06 0.01 -0.38 -0.04 3.22 2.75 2b2iA1 ALA 112 H -0.03 0.07 0.13 -0.55 8.40 8.01 2b2iA1 ALA 112 HA -0.01 0.32 1.13 -0.75 4.34 5.04 2b2iA1 ALA 112 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2b2iA1 LYS 113 H 0.02 0.80 0.28 -0.55 8.42 8.96 2b2iA1 LYS 113 HA -0.01 0.05 0.65 -0.75 4.32 4.26 2b2iA1 LYS 113 HB2 0.02 0.18 0.16 -0.04 1.87 2.19 2b2iA1 LYS 113 HB3 0.01 -0.17 0.02 -0.04 1.79 1.62 2b2iA1 LYS 113 HG2 -0.01 -0.11 -0.09 -0.04 1.46 1.22 2b2iA1 LYS 113 HG3 0.00 0.15 -0.45 -0.04 1.46 1.13 2b2iA1 LYS 113 HD2 0.00 -0.11 -0.01 -0.04 1.69 1.53 2b2iA1 LYS 113 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 2b2iA1 LYS 113 HE2 0.01 0.06 -0.21 -0.04 2.99 2.81 2b2iA1 LYS 113 HE3 0.01 0.23 -0.05 -0.04 2.99 3.14 2b2iA1 VAL 114 H -0.02 0.23 0.18 -0.55 8.24 8.08 2b2iA1 VAL 114 HA 0.12 0.07 0.33 -0.75 4.13 3.90 2b2iA1 VAL 114 HB -0.01 0.01 0.15 -0.04 2.12 2.23 2b2iA1 VAL 114 HG13 0.13 0.01 -0.11 -0.04 0.97 0.96 2b2iA1 VAL 114 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 2b2iA1 SER 115 H 0.03 0.14 -0.09 -0.55 8.46 7.99 2b2iA1 SER 115 HA 0.04 0.06 0.36 -0.75 4.49 4.19 2b2iA1 SER 115 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 2b2iA1 SER 115 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2b2iA1 SER 116 H 0.05 0.11 -0.39 -0.55 8.46 7.69 2b2iA1 SER 116 HA 0.03 0.03 0.40 -0.75 4.49 4.20 2b2iA1 SER 116 HB2 0.05 0.12 0.18 -0.04 3.95 4.26 2b2iA1 SER 116 HB3 0.04 -0.07 -0.03 -0.04 3.93 3.84 2b2iA1 PHE 117 H 0.19 0.51 -0.09 -0.55 8.34 8.39 2b2iA1 PHE 117 HA -0.01 0.02 0.38 -0.75 4.62 4.26 2b2iA1 PHE 117 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 2b2iA1 PHE 117 HB3 0.00 0.11 0.13 -0.04 3.06 3.26 2b2iA1 PHE 117 HD2 -0.02 0.00 -0.07 -0.04 7.28 7.15 2b2iA1 PHE 117 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 2b2iA1 PHE 117 HZ -0.06 0.05 -0.11 -0.04 7.32 7.15 2b2iA1 ILE 118 H 0.05 0.55 -0.20 -0.55 8.25 8.10 2b2iA1 ILE 118 HA -0.35 0.01 0.39 -0.75 4.18 3.47 2b2iA1 ILE 118 HB 0.00 0.19 0.17 -0.04 1.89 2.21 2b2iA1 ILE 118 HG12 0.01 -0.05 -0.03 -0.04 1.49 1.39 2b2iA1 ILE 118 HG13 0.12 0.16 0.02 -0.04 1.21 1.46 2b2iA1 ILE 118 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 2b2iA1 ILE 118 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 2b2iA1 LEU 119 H -0.02 0.50 -0.08 -0.55 8.37 8.23 2b2iA1 LEU 119 HA 0.01 0.00 0.35 -0.75 4.35 3.95 2b2iA1 LEU 119 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2b2iA1 LEU 119 HB3 0.02 0.12 0.16 -0.04 1.64 1.89 2b2iA1 LEU 119 HG 0.04 -0.01 -0.24 -0.04 1.64 1.38 2b2iA1 LEU 119 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2b2iA1 LEU 119 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 2b2iA1 LEU 120 H -0.02 0.63 -0.15 -0.55 8.37 8.28 2b2iA1 LEU 120 HA 0.06 0.01 0.42 -0.75 4.35 4.09 2b2iA1 LEU 120 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 2b2iA1 LEU 120 HB3 -0.00 0.09 0.11 -0.04 1.64 1.80 2b2iA1 LEU 120 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 2b2iA1 LEU 120 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 2b2iA1 LEU 120 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 2b2iA1 SER 121 H -0.28 0.70 -0.17 -0.55 8.46 8.17 2b2iA1 SER 121 HA -0.07 -0.02 0.42 -0.75 4.49 4.07 2b2iA1 SER 121 HB2 -0.47 0.12 0.18 -0.04 3.95 3.73 2b2iA1 SER 121 HB3 -0.28 -0.09 -0.01 -0.04 3.93 3.51 2b2iA1 ALA 122 H -0.06 0.68 -0.14 -0.55 8.40 8.33 2b2iA1 ALA 122 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 2b2iA1 ALA 122 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2b2iA1 LEU 123 H 0.09 0.50 -0.20 -0.55 8.37 8.21 2b2iA1 LEU 123 HA 0.09 0.03 0.46 -0.75 4.35 4.18 2b2iA1 LEU 123 HB2 0.17 0.11 0.15 -0.04 1.64 2.02 2b2iA1 LEU 123 HB3 0.29 -0.05 -0.00 -0.04 1.64 1.83 2b2iA1 LEU 123 HG 0.10 0.19 0.07 -0.04 1.64 1.96 2b2iA1 LEU 123 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 2b2iA1 LEU 123 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 2b2iA1 TRP 124 H 0.29 0.72 -0.08 -0.55 7.97 8.35 2b2iA1 TRP 124 HA 0.07 0.02 0.40 -0.75 4.62 4.35 2b2iA1 TRP 124 HB2 0.01 0.15 0.11 -0.04 3.23 3.47 2b2iA1 TRP 124 HB3 -0.01 0.05 0.14 -0.04 3.23 3.36 2b2iA1 TRP 124 HD1 0.03 0.01 0.00 -0.04 7.22 7.22 2b2iA1 TRP 124 HE1 0.05 0.05 0.02 -0.04 10.20 10.28 2b2iA1 TRP 124 HE3 -0.01 0.07 -0.22 -0.04 7.59 7.40 2b2iA1 TRP 124 HZ2 0.05 0.10 -0.30 -0.04 7.44 7.26 2b2iA1 TRP 124 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.07 2b2iA1 TRP 124 HH2 0.10 0.01 -0.17 -0.04 7.19 7.08 2b2iA1 LEU 125 H 0.26 0.74 -0.08 -0.55 8.37 8.74 2b2iA1 LEU 125 HA 0.15 -0.07 0.43 -0.75 4.35 4.10 2b2iA1 LEU 125 HB2 0.11 0.36 0.21 -0.04 1.64 2.28 2b2iA1 LEU 125 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 2b2iA1 LEU 125 HG 0.03 0.00 -0.02 -0.04 1.64 1.61 2b2iA1 LEU 125 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 2b2iA1 LEU 125 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 2b2iA1 THR 126 H -0.04 0.42 -0.33 -0.55 8.28 7.78 2b2iA1 THR 126 HA -0.11 -0.00 0.38 -0.75 4.39 3.90 2b2iA1 THR 126 HB -0.60 0.08 0.18 -0.04 4.32 3.93 2b2iA1 THR 126 HG23 -0.73 -0.02 -0.10 -0.04 1.22 0.34 2b2iA1 PHE 127 H -0.11 0.75 0.03 -0.55 8.34 8.45 2b2iA1 PHE 127 HA -0.05 0.21 0.86 -0.75 4.62 4.89 2b2iA1 PHE 127 HB2 -0.06 0.05 0.05 -0.04 3.15 3.16 2b2iA1 PHE 127 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 2b2iA1 PHE 127 HD2 0.01 0.04 0.00 -0.04 7.28 7.29 2b2iA1 PHE 127 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2b2iA1 PHE 127 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 2b2iA1 VAL 128 H -0.40 0.52 -0.10 -0.55 8.24 7.71 2b2iA1 VAL 128 HA -0.32 0.19 0.97 -0.75 4.13 4.21 2b2iA1 VAL 128 HB -2.04 0.03 0.13 -0.04 2.12 0.20 2b2iA1 VAL 128 HG13 -1.01 -0.02 -0.11 -0.04 0.97 -0.20 2b2iA1 VAL 128 HG23 -0.28 -0.01 -0.19 -0.04 0.95 0.43 2b2iA1 TYR 129 H -0.83 0.38 0.16 -0.55 8.29 7.45 2b2iA1 TYR 129 HA -0.69 0.03 0.40 -0.75 4.56 3.56 2b2iA1 TYR 129 HB2 -0.37 -0.03 0.10 -0.04 3.06 2.71 2b2iA1 TYR 129 HB3 -0.15 0.07 0.24 -0.04 2.98 3.09 2b2iA1 TYR 129 HD2 0.14 0.03 -0.10 -0.04 7.15 7.18 2b2iA1 TYR 129 HE2 0.14 0.02 -0.13 -0.04 6.85 6.84 2b2iA1 ALA 130 H -0.04 0.66 0.11 -0.55 8.40 8.58 2b2iA1 ALA 130 HA 0.03 -0.06 0.34 -0.75 4.34 3.90 2b2iA1 ALA 130 HB3 -0.06 0.05 0.01 -0.04 1.41 1.37 2b2iA1 PRO 131 HA -0.28 0.15 0.47 -0.51 4.44 4.27 2b2iA1 PRO 131 HB2 -0.75 0.03 0.00 -0.04 2.28 1.52 2b2iA1 PRO 131 HB3 -0.25 0.04 0.07 -0.04 2.02 1.84 2b2iA1 PRO 131 HG2 -0.08 0.17 -0.32 -0.04 2.03 1.77 2b2iA1 PRO 131 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.95 2b2iA1 PRO 131 HD2 -0.39 -0.08 -1.00 -0.04 3.68 2.16 2b2iA1 PRO 131 HD3 -0.19 0.29 -0.14 -0.04 3.65 3.56 2b2iA1 PHE 132 H -0.64 0.57 -0.11 -0.55 8.34 7.61 2b2iA1 PHE 132 HA -1.19 -0.06 0.40 -0.75 4.62 3.03 2b2iA1 PHE 132 HB2 -0.72 0.22 0.24 -0.04 3.15 2.84 2b2iA1 PHE 132 HB3 -0.61 -0.18 -0.03 -0.04 3.06 2.20 2b2iA1 PHE 132 HD2 -0.95 -0.03 -0.07 -0.04 7.28 6.19 2b2iA1 PHE 132 HE2 -0.40 -0.01 -0.04 -0.04 7.38 6.88 2b2iA1 PHE 132 HZ 0.18 -0.03 0.08 -0.04 7.32 7.50 2b2iA1 ALA 133 H -0.56 0.67 -0.02 -0.55 8.40 7.95 2b2iA1 ALA 133 HA -0.53 -0.11 0.36 -0.75 4.34 3.31 2b2iA1 ALA 133 HB3 -0.24 0.04 0.05 -0.04 1.41 1.21 2b2iA1 HIS 134 H -0.26 0.58 -0.23 -0.55 8.41 7.96 2b2iA1 HIS 134 HA -0.26 0.12 0.52 -0.75 4.63 4.26 2b2iA1 HIS 134 HB2 -0.20 0.13 0.23 -0.04 3.26 3.38 2b2iA1 HIS 134 HB3 -0.08 0.16 0.13 -0.04 3.20 3.38 2b2iA1 HIS 134 HD2 0.33 0.02 -0.76 -0.04 6.97 6.51 2b2iA1 HIS 134 HE1 0.01 0.06 -0.25 -0.04 7.75 7.53 2b2iA1 TRP 135 H -0.13 0.68 0.02 -0.55 7.97 7.99 2b2iA1 TRP 135 HA -0.16 -0.07 0.44 -0.75 4.62 4.08 2b2iA1 TRP 135 HB2 -0.37 0.08 0.19 -0.04 3.23 3.09 2b2iA1 TRP 135 HB3 -0.63 -0.23 0.05 -0.04 3.23 2.38 2b2iA1 TRP 135 HD1 0.25 -0.08 0.00 -0.04 7.22 7.36 2b2iA1 TRP 135 HE1 0.13 0.32 0.25 -0.04 10.20 10.86 2b2iA1 TRP 135 HE3 -0.47 -0.06 -0.03 -0.04 7.59 6.99 2b2iA1 TRP 135 HZ2 -0.17 0.03 0.01 -0.04 7.44 7.26 2b2iA1 TRP 135 HZ3 -0.32 -0.05 -0.14 -0.04 7.13 6.57 2b2iA1 TRP 135 HH2 -0.80 -0.02 -0.03 -0.04 7.19 6.30 2b2iA1 LEU 136 H -0.24 0.57 -0.09 -0.55 8.37 8.07 2b2iA1 LEU 136 HA -0.16 0.07 0.64 -0.75 4.35 4.15 2b2iA1 LEU 136 HB2 -0.75 0.07 0.07 -0.04 1.64 0.98 2b2iA1 LEU 136 HB3 -0.46 -0.00 -0.10 -0.04 1.64 1.03 2b2iA1 LEU 136 HG -0.29 -0.05 -0.16 -0.04 1.64 1.10 2b2iA1 LEU 136 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 2b2iA1 LEU 136 HD23 -0.20 0.01 -0.29 -0.04 0.89 0.36 2b2iA1 TRP 137 H -0.09 0.63 0.15 -0.55 7.97 8.10 2b2iA1 TRP 137 HA 0.04 0.20 1.04 -0.75 4.62 5.15 2b2iA1 TRP 137 HB2 0.17 0.10 0.08 -0.04 3.23 3.54 2b2iA1 TRP 137 HB3 0.34 -0.02 0.13 -0.04 3.23 3.64 2b2iA1 TRP 137 HD1 0.02 0.16 -0.31 -0.04 7.22 7.05 2b2iA1 TRP 137 HE1 0.03 0.43 0.11 -0.04 10.20 10.73 2b2iA1 TRP 137 HE3 0.14 0.04 -0.02 -0.04 7.59 7.70 2b2iA1 TRP 137 HZ2 0.03 -0.25 -0.36 -0.04 7.44 6.82 2b2iA1 TRP 137 HZ3 -0.14 0.00 -0.08 -0.04 7.13 6.87 2b2iA1 TRP 137 HH2 0.03 0.06 -0.37 -0.04 7.19 6.87 2b2iA1 GLY 138 H -0.10 0.24 0.04 -0.55 8.43 8.06 2b2iA1 GLY 138 HA2 0.16 0.15 0.85 -0.51 4.01 4.66 2b2iA1 GLY 138 HA3 -0.25 0.17 0.45 -0.51 4.01 3.86 2b2iA1 GLY 139 H -0.01 0.10 -0.43 -0.55 8.43 7.54 2b2iA1 GLY 139 HA2 -0.02 -0.02 0.23 -0.51 4.01 3.70 2b2iA1 GLY 139 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 2b2iA1 GLY 140 H -0.22 0.27 -0.15 -0.55 8.43 7.78 2b2iA1 GLY 140 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2b2iA1 GLY 140 HA3 0.04 -0.05 0.25 -0.51 4.01 3.75 2b2iA1 TRP 141 H 0.40 0.62 0.31 -0.55 7.97 8.75 2b2iA1 TRP 141 HA -0.09 0.06 0.37 -0.75 4.62 4.21 2b2iA1 TRP 141 HB2 -0.18 -0.03 0.06 -0.04 3.23 3.04 2b2iA1 TRP 141 HB3 -0.19 0.04 0.12 -0.04 3.23 3.17 2b2iA1 TRP 141 HD1 -0.65 0.39 0.19 -0.04 7.22 7.12 2b2iA1 TRP 141 HE1 -3.39 0.03 0.03 -0.04 10.20 6.83 2b2iA1 TRP 141 HE3 -0.20 -0.00 -0.13 -0.04 7.59 7.22 2b2iA1 TRP 141 HZ2 -0.95 -0.01 -0.04 -0.04 7.44 6.40 2b2iA1 TRP 141 HZ3 -0.18 -0.01 -0.06 -0.04 7.13 6.84 2b2iA1 TRP 141 HH2 -0.25 -0.01 -0.03 -0.04 7.19 6.85 2b2iA1 LEU 142 H -0.98 0.11 -0.16 -0.55 8.37 6.80 2b2iA1 LEU 142 HA -0.80 0.05 0.44 -0.75 4.35 3.29 2b2iA1 LEU 142 HB2 -0.51 0.02 -0.26 -0.04 1.64 0.86 2b2iA1 LEU 142 HB3 -0.49 -0.02 -0.13 -0.04 1.64 0.96 2b2iA1 LEU 142 HG -2.02 -0.00 -0.02 -0.04 1.64 -0.45 2b2iA1 LEU 142 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.53 2b2iA1 LEU 142 HD23 -1.25 0.00 -0.07 -0.04 0.89 -0.46 2b2iA1 ALA 143 H -0.20 0.67 -0.02 -0.55 8.40 8.30 2b2iA1 ALA 143 HA -0.08 0.18 0.48 -0.75 4.34 4.16 2b2iA1 ALA 143 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 2b2iA1 LYS 144 H -0.08 0.42 -0.34 -0.55 8.42 7.87 2b2iA1 LYS 144 HA -0.00 0.01 0.35 -0.75 4.32 3.93 2b2iA1 LYS 144 HB2 0.03 0.14 0.14 -0.04 1.87 2.13 2b2iA1 LYS 144 HB3 0.03 -0.09 -0.02 -0.04 1.79 1.67 2b2iA1 LYS 144 HG2 0.01 0.27 -0.13 -0.04 1.46 1.57 2b2iA1 LYS 144 HG3 0.05 -0.10 -0.10 -0.04 1.46 1.27 2b2iA1 LYS 144 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 2b2iA1 LYS 144 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 2b2iA1 LYS 144 HE2 0.03 0.13 0.01 -0.04 2.99 3.11 2b2iA1 LYS 144 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 2b2iA1 LEU 145 H -0.10 0.36 -0.27 -0.55 8.37 7.81 2b2iA1 LEU 145 HA -0.01 0.13 0.76 -0.75 4.35 4.48 2b2iA1 LEU 145 HB2 -0.03 -0.07 0.19 -0.04 1.64 1.69 2b2iA1 LEU 145 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 2b2iA1 LEU 145 HG -0.24 0.16 0.19 -0.04 1.64 1.70 2b2iA1 LEU 145 HD13 -0.16 -0.04 -0.08 -0.04 0.93 0.61 2b2iA1 LEU 145 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 2b2iA1 GLY 146 H -0.05 0.49 -0.62 -0.55 8.43 7.70 2b2iA1 GLY 146 HA2 -0.02 0.06 0.28 -0.51 4.01 3.83 2b2iA1 GLY 146 HA3 -0.03 0.00 0.51 -0.51 4.01 3.99 2b2iA1 ALA 147 H -0.14 0.46 -0.05 -0.55 8.40 8.13 2b2iA1 ALA 147 HA -0.13 -0.02 0.40 -0.75 4.34 3.83 2b2iA1 ALA 147 HB3 -0.20 -0.01 -0.08 -0.04 1.41 1.07 2b2iA1 LEU 148 H -0.13 0.16 0.17 -0.55 8.37 8.03 2b2iA1 LEU 148 HA -0.02 0.25 0.83 -0.75 4.35 4.65 2b2iA1 LEU 148 HB2 -0.34 -0.06 0.02 -0.04 1.64 1.22 2b2iA1 LEU 148 HB3 -0.30 -0.05 0.01 -0.04 1.64 1.26 2b2iA1 LEU 148 HG -0.39 0.16 -0.26 -0.04 1.64 1.11 2b2iA1 LEU 148 HD13 -1.39 -0.02 -0.05 -0.04 0.93 -0.58 2b2iA1 LEU 148 HD23 -0.46 0.05 -0.07 -0.04 0.89 0.38 2b2iA1 ASP 149 H 0.34 0.33 -0.07 -0.55 8.40 8.46 2b2iA1 ASP 149 HA 0.28 0.10 0.71 -0.75 4.63 4.96 2b2iA1 ASP 149 HB2 0.02 0.14 -0.17 -0.04 2.71 2.66 2b2iA1 ASP 149 HB3 0.23 0.12 0.09 -0.04 2.70 3.10 2b2iA1 PHE 150 H 0.60 0.69 0.25 -0.55 8.34 9.33 2b2iA1 PHE 150 HA 0.15 0.12 0.40 -0.75 4.62 4.54 2b2iA1 PHE 150 HB2 -0.37 0.01 0.03 -0.04 3.15 2.78 2b2iA1 PHE 150 HB3 0.03 0.01 -0.06 -0.04 3.06 3.00 2b2iA1 PHE 150 HD2 -0.27 0.05 -0.06 -0.04 7.28 6.97 2b2iA1 PHE 150 HE2 -0.06 0.15 -0.08 -0.04 7.38 7.35 2b2iA1 PHE 150 HZ -0.03 -0.06 -0.26 -0.04 7.32 6.92 2b2iA1 ALA 151 H 0.46 0.17 0.05 -0.55 8.40 8.53 2b2iA1 ALA 151 HA -0.06 0.36 1.06 -0.75 4.34 4.94 2b2iA1 ALA 151 HB3 0.36 0.02 0.05 -0.04 1.41 1.79 2b2iA1 GLY 152 H 0.60 -0.07 -0.21 -0.55 8.43 8.21 2b2iA1 GLY 152 HA2 0.30 -0.02 0.21 -0.51 4.01 3.98 2b2iA1 GLY 152 HA3 0.56 0.37 0.91 -0.51 4.01 5.34 2b2iA1 GLY 153 H 0.37 0.02 0.01 -0.55 8.43 8.29 2b2iA1 GLY 153 HA2 0.51 0.20 0.42 -0.51 4.01 4.62 2b2iA1 GLY 153 HA3 0.25 0.12 0.38 -0.51 4.01 4.25 2b2iA1 MET 154 H 0.09 -0.03 -0.28 -0.55 8.47 7.71 2b2iA1 MET 154 HA 0.13 0.14 0.79 -0.75 4.52 4.82 2b2iA1 MET 154 HB2 -0.14 -0.04 0.03 -0.04 2.15 1.96 2b2iA1 MET 154 HB3 -0.14 0.07 -0.09 -0.04 2.03 1.83 2b2iA1 MET 154 HG2 -0.00 0.05 -0.11 -0.04 2.63 2.53 2b2iA1 MET 154 HG3 0.02 -0.07 -0.11 -0.04 2.56 2.35 2b2iA1 MET 154 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.93 2b2iA1 VAL 155 H -0.23 0.02 -0.06 -0.55 8.24 7.42 2b2iA1 VAL 155 HA -0.13 0.09 0.27 -0.75 4.13 3.60 2b2iA1 VAL 155 HB -0.52 -0.03 0.01 -0.04 2.12 1.53 2b2iA1 VAL 155 HG13 -0.61 0.03 -0.11 -0.04 0.97 0.24 2b2iA1 VAL 155 HG23 -1.47 0.01 -0.07 -0.04 0.95 -0.63 2b2iA1 VAL 156 H 0.11 0.29 -0.32 -0.55 8.24 7.76 2b2iA1 VAL 156 HA 0.26 0.23 1.03 -0.75 4.13 4.90 2b2iA1 VAL 156 HB -0.07 0.09 0.08 -0.04 2.12 2.19 2b2iA1 VAL 156 HG13 -0.17 -0.01 -0.19 -0.04 0.97 0.55 2b2iA1 VAL 156 HG23 0.40 0.00 -0.10 -0.04 0.95 1.21 2b2iA1 HIS 157 H 0.06 0.40 -0.01 -0.55 8.41 8.31 2b2iA1 HIS 157 HA 0.27 0.04 0.54 -0.75 4.63 4.73 2b2iA1 HIS 157 HB2 0.25 0.21 0.27 -0.04 3.26 3.95 2b2iA1 HIS 157 HB3 0.28 0.10 0.12 -0.04 3.20 3.66 2b2iA1 HIS 157 HD2 0.35 -0.10 -0.29 -0.04 6.97 6.89 2b2iA1 HIS 157 HE1 -0.00 0.01 -0.11 -0.04 7.75 7.60 2b2iA1 ILE 158 H 0.32 0.40 0.12 -0.55 8.25 8.54 2b2iA1 ILE 158 HA 0.48 0.06 0.50 -0.75 4.18 4.46 2b2iA1 ILE 158 HB 0.22 0.02 0.17 -0.04 1.89 2.27 2b2iA1 ILE 158 HG12 0.27 0.05 0.02 -0.04 1.49 1.79 2b2iA1 ILE 158 HG13 0.23 0.15 -0.12 -0.04 1.21 1.43 2b2iA1 ILE 158 HG23 0.14 -0.01 -0.29 -0.04 0.93 0.73 2b2iA1 ILE 158 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.80 2b2iA1 SER 159 H 0.37 0.36 -0.39 -0.55 8.46 8.25 2b2iA1 SER 159 HA 0.51 0.03 0.30 -0.75 4.49 4.58 2b2iA1 SER 159 HB2 0.32 -0.05 -0.07 -0.04 3.95 4.11 2b2iA1 SER 159 HB3 0.29 0.06 -0.01 -0.04 3.93 4.22 2b2iA1 SER 160 H 0.34 0.47 -0.22 -0.55 8.46 8.50 2b2iA1 SER 160 HA -0.01 0.02 0.36 -0.75 4.49 4.11 2b2iA1 SER 160 HB2 -0.05 -0.11 -0.05 -0.04 3.95 3.70 2b2iA1 SER 160 HB3 0.02 0.07 0.13 -0.04 3.93 4.10 2b2iA1 GLY 161 H 0.34 0.58 -0.33 -0.55 8.43 8.47 2b2iA1 GLY 161 HA2 0.25 -0.06 0.01 -0.51 4.01 3.70 2b2iA1 GLY 161 HA3 0.28 0.06 0.33 -0.51 4.01 4.16 2b2iA1 PHE 162 H 0.72 0.72 -0.02 -0.55 8.34 9.21 2b2iA1 PHE 162 HA 0.56 -0.00 0.56 -0.75 4.62 4.99 2b2iA1 PHE 162 HB2 0.42 0.20 0.12 -0.04 3.15 3.85 2b2iA1 PHE 162 HB3 0.49 -0.04 0.01 -0.04 3.06 3.48 2b2iA1 PHE 162 HD2 0.28 0.11 0.11 -0.04 7.28 7.73 2b2iA1 PHE 162 HE2 0.21 0.04 -0.10 -0.04 7.38 7.49 2b2iA1 PHE 162 HZ 0.24 0.00 -0.10 -0.04 7.32 7.42 2b2iA1 ALA 163 H 0.47 0.64 -0.20 -0.55 8.40 8.76 2b2iA1 ALA 163 HA 0.35 0.09 0.41 -0.75 4.34 4.44 2b2iA1 ALA 163 HB3 0.30 0.00 0.08 -0.04 1.41 1.75 2b2iA1 ALA 164 H 0.17 0.58 -0.34 -0.55 8.40 8.26 2b2iA1 ALA 164 HA -0.01 0.03 0.42 -0.75 4.34 4.03 2b2iA1 ALA 164 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 2b2iA1 LEU 165 H 0.20 0.35 -0.30 -0.55 8.37 8.08 2b2iA1 LEU 165 HA -0.05 -0.03 0.44 -0.75 4.35 3.96 2b2iA1 LEU 165 HB2 -0.27 -0.04 0.13 -0.04 1.64 1.42 2b2iA1 LEU 165 HB3 0.18 0.17 0.18 -0.04 1.64 2.13 2b2iA1 LEU 165 HG -0.03 0.03 -0.17 -0.04 1.64 1.43 2b2iA1 LEU 165 HD13 -0.65 -0.02 0.02 -0.04 0.93 0.23 2b2iA1 LEU 165 HD23 -0.83 -0.00 -0.03 -0.04 0.89 -0.01 2b2iA1 ALA 166 H 0.26 0.55 -0.10 -0.55 8.40 8.56 2b2iA1 ALA 166 HA -0.00 0.01 0.40 -0.75 4.34 4.00 2b2iA1 ALA 166 HB3 -0.17 0.02 0.12 -0.04 1.41 1.33 2b2iA1 VAL 167 H 0.03 0.61 -0.16 -0.55 8.24 8.18 2b2iA1 VAL 167 HA -0.01 0.00 0.35 -0.75 4.13 3.72 2b2iA1 VAL 167 HB -0.03 0.04 0.10 -0.04 2.12 2.20 2b2iA1 VAL 167 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.68 2b2iA1 VAL 167 HG23 -0.03 0.07 -0.02 -0.04 0.95 0.94 2b2iA1 ALA 168 H -0.02 0.51 -0.17 -0.55 8.40 8.18 2b2iA1 ALA 168 HA -0.07 0.21 0.43 -0.75 4.34 4.15 2b2iA1 ALA 168 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.25 2b2iA1 MET 169 H -0.02 0.49 -0.18 -0.55 8.47 8.20 2b2iA1 MET 169 HA -0.04 -0.01 0.43 -0.75 4.52 4.13 2b2iA1 MET 169 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 2b2iA1 MET 169 HB3 0.01 -0.04 0.03 -0.04 2.03 1.98 2b2iA1 MET 169 HG2 -0.04 -0.05 0.01 -0.04 2.63 2.51 2b2iA1 MET 169 HG3 -0.02 0.15 0.08 -0.04 2.56 2.72 2b2iA1 MET 169 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.08 2b2iA1 THR 170 H -0.03 0.39 -0.26 -0.55 8.28 7.84 2b2iA1 THR 170 HA -0.02 0.04 0.49 -0.75 4.39 4.14 2b2iA1 THR 170 HB -0.02 0.06 0.11 -0.04 4.32 4.43 2b2iA1 THR 170 HG23 -0.01 -0.05 -0.22 -0.04 1.22 0.90 2b2iA1 ILE 171 H -0.03 0.59 -0.04 -0.55 8.25 8.21 2b2iA1 ILE 171 HA -0.02 -0.03 0.57 -0.75 4.18 3.95 2b2iA1 ILE 171 HB -0.03 -0.08 0.05 -0.04 1.89 1.79 2b2iA1 ILE 171 HG12 -0.03 0.09 -0.01 -0.04 1.49 1.50 2b2iA1 ILE 171 HG13 -0.02 -0.16 0.05 -0.04 1.21 1.04 2b2iA1 ILE 171 HG23 -0.06 0.08 0.01 -0.04 0.93 0.92 2b2iA1 ILE 171 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 2b2iA1 GLY 172 H -0.05 0.38 -0.22 -0.55 8.43 7.99 2b2iA1 GLY 172 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.77 2b2iA1 GLY 172 HA3 -0.04 0.10 0.56 -0.51 4.01 4.12 2b2iA1 LYS 173 H -0.05 0.05 0.17 -0.55 8.42 8.03 2b2iA1 LYS 173 HA -0.29 0.03 0.49 -0.75 4.32 3.79 2b2iA1 LYS 173 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2b2iA1 LYS 173 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2b2iA1 LYS 173 HG2 0.07 0.13 0.10 -0.04 1.46 1.72 2b2iA1 LYS 173 HG3 -0.09 -0.08 0.16 -0.04 1.46 1.41 2b2iA1 LYS 173 HD2 0.02 -0.05 0.12 -0.04 1.69 1.74 2b2iA1 LYS 173 HD3 0.10 -0.05 0.07 -0.04 1.68 1.76 2b2iA1 LYS 173 HE2 -0.00 -0.02 0.10 -0.04 2.99 3.03 2b2iA1 LYS 173 HE3 0.03 -0.05 0.06 -0.04 2.99 2.99 2b2iA1 ARG 174 H -0.20 0.06 0.20 -0.55 8.46 7.96 2b2iA1 ARG 174 HA -0.01 0.12 0.48 -0.75 4.34 4.18 2b2iA1 ARG 174 HB2 0.06 -0.07 0.10 -0.04 1.90 1.95 2b2iA1 ARG 174 HB3 0.05 0.06 0.06 -0.04 1.80 1.93 2b2iA1 ARG 174 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 2b2iA1 ARG 174 HG3 -0.10 0.03 0.08 -0.04 1.67 1.63 2b2iA1 ARG 174 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 2b2iA1 ARG 174 HD3 -0.04 0.12 -0.03 -0.04 3.22 3.24 2b2iA1 ALA 175 H 0.05 0.14 0.17 -0.55 8.40 8.21 2b2iA1 ALA 175 HA 0.06 0.03 0.46 -0.75 4.34 4.14 2b2iA1 ALA 175 HB3 0.07 0.02 0.11 -0.04 1.41 1.56 2b2iA1 GLY 176 H 0.08 0.12 0.19 -0.55 8.43 8.27 2b2iA1 GLY 176 HA2 0.07 -0.07 0.37 -0.51 4.01 3.87 2b2iA1 GLY 176 HA3 0.10 0.12 0.36 -0.51 4.01 4.07 2b2iA1 PHE 177 H 0.21 0.50 -0.67 -0.55 8.34 7.82 2b2iA1 PHE 177 HA -0.01 0.06 0.29 -0.75 4.62 4.21 2b2iA1 PHE 177 HB2 -0.01 -0.07 0.10 -0.04 3.15 3.13 2b2iA1 PHE 177 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 2b2iA1 PHE 177 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 2b2iA1 PHE 177 HE2 -0.04 0.05 -0.20 -0.04 7.38 7.15 2b2iA1 PHE 177 HZ -0.04 0.07 -0.25 -0.04 7.32 7.06 2b2iA1 GLU 178 H 0.06 -0.02 -0.22 -0.55 8.60 7.88 2b2iA1 GLU 178 HA -0.39 0.14 0.39 -0.75 4.29 3.68 2b2iA1 GLU 178 HB2 0.00 -0.11 0.05 -0.04 2.09 1.99 2b2iA1 GLU 178 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.89 2b2iA1 GLU 178 HG2 -0.04 0.08 0.00 -0.04 2.34 2.34 2b2iA1 GLU 178 HG3 0.16 -0.06 0.01 -0.04 2.34 2.41 2b2iA1 GLU 179 H -0.00 -0.08 -0.21 -0.55 8.60 7.76 2b2iA1 GLU 179 HA -0.00 0.03 0.39 -0.75 4.29 3.95 2b2iA1 GLU 179 HB2 0.03 -0.08 0.12 -0.04 2.09 2.11 2b2iA1 GLU 179 HB3 0.06 -0.01 0.21 -0.04 1.99 2.21 2b2iA1 GLU 179 HG2 0.06 0.05 -0.22 -0.04 2.34 2.20 2b2iA1 GLU 179 HG3 0.03 -0.04 0.01 -0.04 2.34 2.29 2b2iA1 TYR 180 H 0.12 0.21 0.08 -0.55 8.29 8.15 2b2iA1 TYR 180 HA -0.04 0.14 0.92 -0.75 4.56 4.83 2b2iA1 TYR 180 HB2 -0.01 -0.06 -0.00 -0.04 3.06 2.95 2b2iA1 TYR 180 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.97 2b2iA1 TYR 180 HD2 -0.00 -0.04 -0.01 -0.04 7.15 7.06 2b2iA1 TYR 180 HE2 0.00 -0.09 0.05 -0.04 6.85 6.77 2b2iA1 SER 181 H -0.72 0.05 0.13 -0.55 8.46 7.37 2b2iA1 SER 181 HA -0.29 0.16 0.47 -0.75 4.49 4.08 2b2iA1 SER 181 HB2 -0.28 0.04 0.09 -0.04 3.95 3.76 2b2iA1 SER 181 HB3 -0.53 -0.07 0.06 -0.04 3.93 3.34 2b2iA1 ILE 182 H -0.12 0.17 0.14 -0.55 8.25 7.90 2b2iA1 ILE 182 HA -0.02 0.07 0.67 -0.75 4.18 4.15 2b2iA1 ILE 182 HB 0.03 0.00 0.16 -0.04 1.89 2.04 2b2iA1 ILE 182 HG12 0.06 0.08 0.04 -0.04 1.49 1.63 2b2iA1 ILE 182 HG13 0.10 -0.04 0.01 -0.04 1.21 1.23 2b2iA1 ILE 182 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 2b2iA1 ILE 182 HD13 0.08 0.01 -0.13 -0.04 0.88 0.80 2b2iA1 GLU 183 H 0.02 0.11 0.09 -0.55 8.60 8.28 2b2iA1 GLU 183 HA -0.02 0.17 0.60 -0.75 4.29 4.28 2b2iA1 GLU 183 HB2 0.06 -0.07 0.02 -0.04 2.09 2.06 2b2iA1 GLU 183 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 2b2iA1 GLU 183 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 2b2iA1 GLU 183 HG3 0.09 -0.03 -0.00 -0.04 2.34 2.36 2b2iA1 PRO 184 HA 0.04 0.17 0.30 -0.51 4.44 4.44 2b2iA1 PRO 184 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.20 2b2iA1 PRO 184 HB3 -0.02 0.02 0.17 -0.04 2.02 2.15 2b2iA1 PRO 184 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.02 2b2iA1 PRO 184 HG3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2b2iA1 PRO 184 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 2b2iA1 PRO 184 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2b2iA1 HIS 185 H 0.20 0.58 0.12 -0.55 8.41 8.77 2b2iA1 HIS 185 HA 0.00 0.08 0.52 -0.75 4.63 4.48 2b2iA1 HIS 185 HB2 0.02 -0.11 0.18 -0.04 3.26 3.30 2b2iA1 HIS 185 HB3 0.04 -0.04 0.24 -0.04 3.20 3.39 2b2iA1 HIS 185 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.75 2b2iA1 HIS 185 HE1 0.12 0.07 -0.26 -0.04 7.75 7.63 2b2iA1 SER 186 H -0.47 0.57 -0.04 -0.55 8.46 7.97 2b2iA1 SER 186 HA -0.22 0.16 0.79 -0.75 4.49 4.47 2b2iA1 SER 186 HB2 -0.46 0.12 -0.16 -0.04 3.95 3.41 2b2iA1 SER 186 HB3 -0.60 -0.01 0.12 -0.04 3.93 3.41 2b2iA1 ILE 187 H -0.10 0.25 0.04 -0.55 8.25 7.89 2b2iA1 ILE 187 HA -0.07 0.10 0.42 -0.75 4.18 3.87 2b2iA1 ILE 187 HB -0.05 0.05 0.12 -0.04 1.89 1.98 2b2iA1 ILE 187 HG12 -0.04 0.01 0.02 -0.04 1.49 1.44 2b2iA1 ILE 187 HG13 -0.05 0.09 0.01 -0.04 1.21 1.22 2b2iA1 ILE 187 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2b2iA1 ILE 187 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.85 2b2iA1 PRO 188 HA -0.02 0.06 0.39 -0.51 4.44 4.37 2b2iA1 PRO 188 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 2b2iA1 PRO 188 HB3 -0.03 0.07 0.04 -0.04 2.02 2.05 2b2iA1 PRO 188 HG2 -0.05 0.10 0.05 -0.04 2.03 2.09 2b2iA1 PRO 188 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 2b2iA1 PRO 188 HD2 -0.09 0.08 0.05 -0.04 3.68 3.68 2b2iA1 PRO 188 HD3 -0.06 0.10 0.13 -0.04 3.65 3.78 2b2iA1 LEU 189 H -0.07 0.19 -0.38 -0.55 8.37 7.56 2b2iA1 LEU 189 HA -0.02 0.04 0.39 -0.75 4.35 4.00 2b2iA1 LEU 189 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.62 2b2iA1 LEU 189 HB3 -0.05 0.17 0.14 -0.04 1.64 1.85 2b2iA1 LEU 189 HG 0.15 0.14 -0.15 -0.04 1.64 1.74 2b2iA1 LEU 189 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2b2iA1 LEU 189 HD23 0.25 -0.00 -0.13 -0.04 0.89 0.97 2b2iA1 THR 190 H -0.04 0.38 -0.12 -0.55 8.28 7.95 2b2iA1 THR 190 HA 0.04 0.16 0.46 -0.75 4.39 4.30 2b2iA1 THR 190 HB -0.07 0.08 0.21 -0.04 4.32 4.50 2b2iA1 THR 190 HG23 -0.31 -0.02 -0.08 -0.04 1.22 0.77 2b2iA1 LEU 191 H 0.03 0.54 -0.14 -0.55 8.37 8.26 2b2iA1 LEU 191 HA 0.14 -0.00 0.37 -0.75 4.35 4.10 2b2iA1 LEU 191 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 2b2iA1 LEU 191 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 2b2iA1 LEU 191 HG 0.02 0.19 -0.05 -0.04 1.64 1.76 2b2iA1 LEU 191 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2b2iA1 LEU 191 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 2b2iA1 ILE 192 H 0.06 0.48 -0.31 -0.55 8.25 7.93 2b2iA1 ILE 192 HA 0.05 0.01 0.48 -0.75 4.18 3.96 2b2iA1 ILE 192 HB -0.01 0.19 0.15 -0.04 1.89 2.18 2b2iA1 ILE 192 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.39 2b2iA1 ILE 192 HG13 -0.01 0.24 0.06 -0.04 1.21 1.45 2b2iA1 ILE 192 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.68 2b2iA1 ILE 192 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.70 2b2iA1 GLY 193 H 0.19 0.50 -0.20 -0.55 8.43 8.37 2b2iA1 GLY 193 HA2 0.32 -0.00 0.47 -0.51 4.01 4.29 2b2iA1 GLY 193 HA3 0.34 0.05 0.31 -0.51 4.01 4.20 2b2iA1 ALA 194 H 0.33 0.60 -0.12 -0.55 8.40 8.66 2b2iA1 ALA 194 HA 0.06 0.01 0.34 -0.75 4.34 3.99 2b2iA1 ALA 194 HB3 0.29 0.03 0.06 -0.04 1.41 1.74 2b2iA1 ALA 195 H 0.16 0.52 -0.23 -0.55 8.40 8.30 2b2iA1 ALA 195 HA 0.18 -0.00 0.50 -0.75 4.34 4.27 2b2iA1 ALA 195 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2b2iA1 LEU 196 H 0.17 0.56 -0.19 -0.55 8.37 8.37 2b2iA1 LEU 196 HA 0.27 -0.00 0.43 -0.75 4.35 4.29 2b2iA1 LEU 196 HB2 0.18 0.14 0.14 -0.04 1.64 2.06 2b2iA1 LEU 196 HB3 0.18 -0.04 0.00 -0.04 1.64 1.75 2b2iA1 LEU 196 HG 0.16 0.35 0.07 -0.04 1.64 2.18 2b2iA1 LEU 196 HD13 0.30 -0.02 -0.05 -0.04 0.93 1.12 2b2iA1 LEU 196 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.87 2b2iA1 LEU 197 H 0.17 0.46 -0.24 -0.55 8.37 8.21 2b2iA1 LEU 197 HA 0.07 0.04 0.51 -0.75 4.35 4.22 2b2iA1 LEU 197 HB2 0.05 0.09 0.09 -0.04 1.64 1.83 2b2iA1 LEU 197 HB3 0.12 -0.05 -0.05 -0.04 1.64 1.62 2b2iA1 LEU 197 HG -0.01 0.15 -0.12 -0.04 1.64 1.62 2b2iA1 LEU 197 HD13 -0.36 -0.02 -0.18 -0.04 0.93 0.32 2b2iA1 LEU 197 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.61 2b2iA1 TRP 198 H 0.41 0.56 -0.09 -0.55 7.97 8.31 2b2iA1 TRP 198 HA 0.19 0.02 0.37 -0.75 4.62 4.45 2b2iA1 TRP 198 HB2 0.08 0.08 0.12 -0.04 3.23 3.47 2b2iA1 TRP 198 HB3 0.19 0.04 0.12 -0.04 3.23 3.54 2b2iA1 TRP 198 HD1 0.29 -0.02 -0.24 -0.04 7.22 7.22 2b2iA1 TRP 198 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.10 2b2iA1 TRP 198 HE3 0.01 0.03 -0.05 -0.04 7.59 7.54 2b2iA1 TRP 198 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 2b2iA1 TRP 198 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 7.00 2b2iA1 TRP 198 HH2 0.00 -0.01 -0.11 -0.04 7.19 7.03 2b2iA1 PHE 199 H 0.55 0.59 -0.10 -0.55 8.34 8.83 2b2iA1 PHE 199 HA 0.43 0.00 0.38 -0.75 4.62 4.67 2b2iA1 PHE 199 HB2 0.10 0.00 0.11 -0.04 3.15 3.32 2b2iA1 PHE 199 HB3 0.15 0.09 0.17 -0.04 3.06 3.42 2b2iA1 PHE 199 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.23 2b2iA1 PHE 199 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.25 2b2iA1 PHE 199 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 2b2iA1 GLY 200 H 0.27 0.59 -0.26 -0.55 8.43 8.48 2b2iA1 GLY 200 HA2 -0.20 -0.05 0.35 -0.51 4.01 3.60 2b2iA1 GLY 200 HA3 -0.01 0.17 0.30 -0.51 4.01 3.96 2b2iA1 TRP 201 H 0.40 0.53 -0.47 -0.55 7.97 7.89 2b2iA1 TRP 201 HA 0.04 -0.04 0.38 -0.75 4.62 4.24 2b2iA1 TRP 201 HB2 -0.07 0.30 0.17 -0.04 3.23 3.58 2b2iA1 TRP 201 HB3 -0.08 0.01 -0.03 -0.04 3.23 3.08 2b2iA1 TRP 201 HD1 0.10 -0.18 0.10 -0.04 7.22 7.19 2b2iA1 TRP 201 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.10 2b2iA1 TRP 201 HE3 -0.24 0.16 -0.15 -0.04 7.59 7.32 2b2iA1 TRP 201 HZ2 -0.34 -0.00 -0.26 -0.04 7.44 6.79 2b2iA1 TRP 201 HZ3 -0.25 -0.01 -0.09 -0.04 7.13 6.74 2b2iA1 TRP 201 HH2 -0.13 -0.00 -0.11 -0.04 7.19 6.90 2b2iA1 PHE 202 H 0.50 0.54 -0.53 -0.55 8.34 8.29 2b2iA1 PHE 202 HA 0.30 0.02 0.47 -0.75 4.62 4.66 2b2iA1 PHE 202 HB2 0.04 0.26 0.16 -0.04 3.15 3.57 2b2iA1 PHE 202 HB3 0.29 -0.07 -0.04 -0.04 3.06 3.20 2b2iA1 PHE 202 HD2 0.26 0.12 0.09 -0.04 7.28 7.70 2b2iA1 PHE 202 HE2 0.25 -0.03 -0.06 -0.04 7.38 7.51 2b2iA1 PHE 202 HZ 0.18 -0.03 -0.02 -0.04 7.32 7.41 2b2iA1 GLY 203 H 0.15 0.42 -0.09 -0.55 8.43 8.36 2b2iA1 GLY 203 HA2 -0.12 0.03 0.52 -0.51 4.01 3.93 2b2iA1 GLY 203 HA3 -0.09 0.11 0.38 -0.51 4.01 3.90 2b2iA1 PHE 204 H 0.17 0.30 -0.15 -0.55 8.34 8.11 2b2iA1 PHE 204 HA -0.23 0.08 0.35 -0.75 4.62 4.07 2b2iA1 PHE 204 HB2 -0.54 0.05 0.02 -0.04 3.15 2.65 2b2iA1 PHE 204 HB3 -0.33 0.01 0.14 -0.04 3.06 2.85 2b2iA1 PHE 204 HD2 -0.41 -0.01 -0.17 -0.04 7.28 6.64 2b2iA1 PHE 204 HE2 -0.22 -0.06 -0.10 -0.04 7.38 6.97 2b2iA1 PHE 204 HZ -0.16 -0.07 -0.03 -0.04 7.32 7.01 2b2iA1 ASN 205 H 0.52 0.55 -0.04 -0.55 8.53 9.02 2b2iA1 ASN 205 HA 0.43 0.13 0.65 -0.75 4.76 5.21 2b2iA1 ASN 205 HB2 0.41 0.13 0.09 -0.04 2.88 3.46 2b2iA1 ASN 205 HB3 0.35 -0.03 -0.08 -0.04 2.79 2.99 2b2iA1 ASN 205 HD21 0.22 0.05 -0.09 -0.04 7.03 7.17 2b2iA1 ASN 205 HD22 0.10 0.00 -0.04 -0.04 7.74 7.76 2b2iA1 GLY 206 H 0.36 0.32 -0.09 -0.55 8.43 8.47 2b2iA1 GLY 206 HA2 0.36 0.01 0.41 -0.51 4.01 4.28 2b2iA1 GLY 206 HA3 0.53 0.16 0.35 -0.51 4.01 4.53 2b2iA1 GLY 207 H 0.23 0.36 -0.45 -0.55 8.43 8.02 2b2iA1 GLY 207 HA2 -0.11 -0.02 0.50 -0.51 4.01 3.87 2b2iA1 GLY 207 HA3 -0.24 0.18 0.32 -0.51 4.01 3.76 2b2iA1 SER 208 H 0.14 0.26 -0.55 -0.55 8.46 7.77 2b2iA1 SER 208 HA -0.11 0.06 0.35 -0.75 4.49 4.02 2b2iA1 SER 208 HB2 -0.35 0.13 0.07 -0.04 3.95 3.76 2b2iA1 SER 208 HB3 -1.02 0.10 0.10 -0.04 3.93 3.07 2b2iA1 ALA 209 H 0.11 0.22 -0.65 -0.55 8.40 7.54 2b2iA1 ALA 209 HA 0.07 0.14 0.57 -0.75 4.34 4.37 2b2iA1 ALA 209 HB3 0.22 0.01 0.04 -0.04 1.41 1.63 2b2iA1 LEU 210 H -0.06 0.53 -0.18 -0.55 8.37 8.11 2b2iA1 LEU 210 HA -0.15 0.09 0.31 -0.75 4.35 3.84 2b2iA1 LEU 210 HB2 -0.06 0.16 -0.05 -0.04 1.64 1.66 2b2iA1 LEU 210 HB3 -0.07 -0.09 0.19 -0.04 1.64 1.63 2b2iA1 LEU 210 HG -0.13 0.14 -0.31 -0.04 1.64 1.29 2b2iA1 LEU 210 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2b2iA1 LEU 210 HD23 -0.09 0.03 0.02 -0.04 0.89 0.80 2b2iA1 ALA 211 H 0.13 0.20 -0.34 -0.55 8.40 7.84 2b2iA1 ALA 211 HA 0.10 0.06 0.48 -0.75 4.34 4.23 2b2iA1 ALA 211 HB3 0.04 0.04 -0.10 -0.04 1.41 1.35 2b2iA1 ALA 212 H 0.09 0.13 0.03 -0.55 8.40 8.11 2b2iA1 ALA 212 HA -0.19 0.16 0.66 -0.75 4.34 4.21 2b2iA1 ALA 212 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 2b2iA1 ASN 213 H -0.01 0.30 -0.02 -0.55 8.53 8.26 2b2iA1 ASN 213 HA -0.03 0.25 0.81 -0.75 4.76 5.03 2b2iA1 ASN 213 HB2 0.00 -0.08 0.19 -0.04 2.88 2.95 2b2iA1 ASN 213 HB3 0.01 0.08 -0.17 -0.04 2.79 2.67 2b2iA1 ASN 213 HD21 0.06 0.15 0.01 -0.04 7.03 7.20 2b2iA1 ASN 213 HD22 0.03 0.06 -0.02 -0.04 7.74 7.77 2b2iA1 ASP 214 H -0.01 0.22 0.17 -0.55 8.40 8.23 2b2iA1 ASP 214 HA -0.03 0.08 0.47 -0.75 4.63 4.39 2b2iA1 ASP 214 HB2 -0.01 0.04 0.17 -0.04 2.71 2.87 2b2iA1 ASP 214 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 2b2iA1 VAL 215 H 0.01 0.08 -0.11 -0.55 8.24 7.67 2b2iA1 VAL 215 HA -0.04 0.18 0.50 -0.75 4.13 4.02 2b2iA1 VAL 215 HB 0.09 -0.04 0.11 -0.04 2.12 2.23 2b2iA1 VAL 215 HG13 0.04 0.06 -0.01 -0.04 0.97 1.01 2b2iA1 VAL 215 HG23 0.04 0.03 0.10 -0.04 0.95 1.08 2b2iA1 ALA 216 H 0.06 0.05 -0.13 -0.55 8.40 7.84 2b2iA1 ALA 216 HA 0.20 0.12 0.49 -0.75 4.34 4.40 2b2iA1 ALA 216 HB3 0.12 0.04 0.22 -0.04 1.41 1.76 2b2iA1 ILE 217 H -0.03 0.38 -0.16 -0.55 8.25 7.90 2b2iA1 ILE 217 HA -0.04 0.02 0.39 -0.75 4.18 3.80 2b2iA1 ILE 217 HB -0.04 0.11 0.16 -0.04 1.89 2.09 2b2iA1 ILE 217 HG12 -0.10 -0.03 0.00 -0.04 1.49 1.32 2b2iA1 ILE 217 HG13 -0.09 0.19 0.05 -0.04 1.21 1.32 2b2iA1 ILE 217 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2b2iA1 ILE 217 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 2b2iA1 ASN 218 H -0.03 0.52 -0.18 -0.55 8.53 8.29 2b2iA1 ASN 218 HA -0.04 -0.07 0.47 -0.75 4.76 4.36 2b2iA1 ASN 218 HB2 -0.06 0.03 0.17 -0.04 2.88 2.98 2b2iA1 ASN 218 HB3 -0.11 0.16 0.23 -0.04 2.79 3.04 2b2iA1 ASN 218 HD21 -0.12 0.36 -0.01 -0.04 7.03 7.23 2b2iA1 ASN 218 HD22 -0.20 0.19 -0.08 -0.04 7.74 7.60 2b2iA1 ALA 219 H -0.06 0.67 -0.06 -0.55 8.40 8.40 2b2iA1 ALA 219 HA -0.14 0.22 0.37 -0.75 4.34 4.03 2b2iA1 ALA 219 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 2b2iA1 VAL 220 H 0.04 0.63 -0.25 -0.55 8.24 8.10 2b2iA1 VAL 220 HA -0.02 -0.01 0.45 -0.75 4.13 3.79 2b2iA1 VAL 220 HB 0.04 0.12 0.18 -0.04 2.12 2.42 2b2iA1 VAL 220 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.88 2b2iA1 VAL 220 HG23 0.19 0.01 0.07 -0.04 0.95 1.18 2b2iA1 VAL 221 H -0.01 0.58 -0.10 -0.55 8.24 8.16 2b2iA1 VAL 221 HA 0.01 0.01 0.45 -0.75 4.13 3.84 2b2iA1 VAL 221 HB -0.02 0.12 0.25 -0.04 2.12 2.43 2b2iA1 VAL 221 HG13 -0.00 -0.04 -0.09 -0.04 0.97 0.80 2b2iA1 VAL 221 HG23 0.00 0.07 0.06 -0.04 0.95 1.05 2b2iA1 VAL 222 H -0.05 0.80 0.05 -0.55 8.24 8.49 2b2iA1 VAL 222 HA -0.04 -0.07 0.37 -0.75 4.13 3.63 2b2iA1 VAL 222 HB -0.07 -0.12 -0.04 -0.04 2.12 1.86 2b2iA1 VAL 222 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 2b2iA1 VAL 222 HG23 -0.10 0.14 0.08 -0.04 0.95 1.03 2b2iA1 THR 223 H -0.07 0.59 -0.31 -0.55 8.28 7.93 2b2iA1 THR 223 HA -0.19 -0.02 0.37 -0.75 4.39 3.80 2b2iA1 THR 223 HB -0.14 0.09 0.15 -0.04 4.32 4.37 2b2iA1 THR 223 HG23 -0.35 -0.01 -0.15 -0.04 1.22 0.67 2b2iA1 ASN 224 H -0.09 0.53 -0.13 -0.55 8.53 8.30 2b2iA1 ASN 224 HA 0.03 0.01 0.41 -0.75 4.76 4.46 2b2iA1 ASN 224 HB2 0.05 0.19 0.18 -0.04 2.88 3.25 2b2iA1 ASN 224 HB3 0.18 -0.07 0.01 -0.04 2.79 2.87 2b2iA1 ASN 224 HD21 -0.48 -0.08 0.02 -0.04 7.03 6.44 2b2iA1 ASN 224 HD22 -0.07 0.41 0.12 -0.04 7.74 8.16 2b2iA1 THR 225 H -0.03 0.40 -0.36 -0.55 8.28 7.74 2b2iA1 THR 225 HA 0.02 0.01 0.40 -0.75 4.39 4.07 2b2iA1 THR 225 HB -0.03 0.09 0.16 -0.04 4.32 4.50 2b2iA1 THR 225 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 2b2iA1 SER 226 H -0.09 0.70 0.02 -0.55 8.46 8.54 2b2iA1 SER 226 HA -0.04 -0.02 0.42 -0.75 4.49 4.10 2b2iA1 SER 226 HB2 -0.08 -0.01 0.15 -0.04 3.95 3.98 2b2iA1 SER 226 HB3 -0.19 0.14 0.07 -0.04 3.93 3.91 2b2iA1 ALA 227 H -0.28 0.51 -0.36 -0.55 8.40 7.72 2b2iA1 ALA 227 HA -0.45 0.05 0.45 -0.75 4.34 3.64 2b2iA1 ALA 227 HB3 -0.97 0.02 0.06 -0.04 1.41 0.49 2b2iA1 ALA 228 H -0.01 0.53 -0.16 -0.55 8.40 8.21 2b2iA1 ALA 228 HA 0.21 -0.01 0.39 -0.75 4.34 4.18 2b2iA1 ALA 228 HB3 0.14 0.03 0.12 -0.04 1.41 1.67 2b2iA1 VAL 229 H 0.02 0.58 -0.10 -0.55 8.24 8.18 2b2iA1 VAL 229 HA 0.09 0.03 0.45 -0.75 4.13 3.94 2b2iA1 VAL 229 HB 0.03 0.03 0.15 -0.04 2.12 2.29 2b2iA1 VAL 229 HG13 0.08 0.03 -0.19 -0.04 0.97 0.84 2b2iA1 VAL 229 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 2b2iA1 ALA 230 H 0.00 0.67 -0.01 -0.55 8.40 8.52 2b2iA1 ALA 230 HA 0.14 0.02 0.43 -0.75 4.34 4.18 2b2iA1 ALA 230 HB3 -0.07 0.03 0.16 -0.04 1.41 1.48 2b2iA1 GLY 231 H 0.03 0.53 -0.40 -0.55 8.43 8.04 2b2iA1 GLY 231 HA2 0.01 0.00 0.48 -0.51 4.01 4.00 2b2iA1 GLY 231 HA3 0.08 0.08 0.27 -0.51 4.01 3.93 2b2iA1 PHE 232 H 0.29 0.54 -0.17 -0.55 8.34 8.45 2b2iA1 PHE 232 HA 0.13 -0.01 0.44 -0.75 4.62 4.43 2b2iA1 PHE 232 HB2 0.09 0.11 0.18 -0.04 3.15 3.50 2b2iA1 PHE 232 HB3 0.09 0.15 0.23 -0.04 3.06 3.48 2b2iA1 PHE 232 HD2 0.09 0.02 -0.07 -0.04 7.28 7.28 2b2iA1 PHE 232 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.38 2b2iA1 PHE 232 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 2b2iA1 VAL 233 H 0.29 0.65 -0.11 -0.55 8.24 8.52 2b2iA1 VAL 233 HA 0.12 -0.01 0.39 -0.75 4.13 3.87 2b2iA1 VAL 233 HB 0.30 0.14 0.20 -0.04 2.12 2.72 2b2iA1 VAL 233 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.77 2b2iA1 VAL 233 HG23 0.18 0.08 0.05 -0.04 0.95 1.22 2b2iA1 TRP 234 H 0.52 0.55 -0.10 -0.55 7.97 8.40 2b2iA1 TRP 234 HA -0.01 0.00 0.35 -0.75 4.62 4.21 2b2iA1 TRP 234 HB2 0.04 0.10 0.16 -0.04 3.23 3.49 2b2iA1 TRP 234 HB3 0.08 -0.09 -0.13 -0.04 3.23 3.05 2b2iA1 TRP 234 HD1 0.05 0.05 0.18 -0.04 7.22 7.45 2b2iA1 TRP 234 HE1 0.06 0.11 0.23 -0.04 10.20 10.57 2b2iA1 TRP 234 HE3 0.14 -0.12 0.08 -0.04 7.59 7.65 2b2iA1 TRP 234 HZ2 0.01 -0.05 -0.41 -0.04 7.44 6.94 2b2iA1 TRP 234 HZ3 -0.03 -0.03 -0.04 -0.04 7.13 6.99 2b2iA1 TRP 234 HH2 -0.10 -0.01 -0.11 -0.04 7.19 6.93 2b2iA1 MET 235 H 0.12 0.44 -0.54 -0.55 8.47 7.94 2b2iA1 MET 235 HA -0.02 -0.05 0.38 -0.75 4.52 4.07 2b2iA1 MET 235 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 2b2iA1 MET 235 HB3 -0.16 0.17 0.17 -0.04 2.03 2.17 2b2iA1 MET 235 HG2 -0.12 -0.03 -0.07 -0.04 2.63 2.38 2b2iA1 MET 235 HG3 -0.16 -0.05 0.03 -0.04 2.56 2.34 2b2iA1 MET 235 HE3 0.12 -0.01 -0.03 -0.04 2.10 2.14 2b2iA1 VAL 236 H -0.11 0.60 -0.02 -0.55 8.24 8.16 2b2iA1 VAL 236 HA 0.15 0.01 0.45 -0.75 4.13 3.98 2b2iA1 VAL 236 HB -0.07 0.13 0.18 -0.04 2.12 2.31 2b2iA1 VAL 236 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.81 2b2iA1 VAL 236 HG23 -0.35 0.05 0.04 -0.04 0.95 0.65 2b2iA1 ILE 237 H -0.11 0.62 -0.10 -0.55 8.25 8.11 2b2iA1 ILE 237 HA -0.20 0.01 0.36 -0.75 4.18 3.60 2b2iA1 ILE 237 HB -0.48 0.10 0.08 -0.04 1.89 1.55 2b2iA1 ILE 237 HG12 -0.40 -0.04 -0.01 -0.04 1.49 0.99 2b2iA1 ILE 237 HG13 -0.27 0.19 0.00 -0.04 1.21 1.09 2b2iA1 ILE 237 HG23 -1.18 -0.01 -0.11 -0.04 0.93 -0.41 2b2iA1 ILE 237 HD13 -0.82 -0.03 -0.11 -0.04 0.88 -0.12 2b2iA1 GLY 238 H -0.06 0.49 -0.41 -0.55 8.43 7.92 2b2iA1 GLY 238 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 2b2iA1 GLY 238 HA3 -0.08 -0.03 0.20 -0.51 4.01 3.59 2b2iA1 TRP 239 H 0.13 0.44 -0.22 -0.55 7.97 7.77 2b2iA1 TRP 239 HA -0.03 0.20 0.30 -0.75 4.62 4.34 2b2iA1 TRP 239 HB2 -0.08 0.05 0.19 -0.04 3.23 3.35 2b2iA1 TRP 239 HB3 -0.05 -0.02 -0.03 -0.04 3.23 3.08 2b2iA1 TRP 239 HD1 -0.02 0.17 0.16 -0.04 7.22 7.49 2b2iA1 TRP 239 HE1 -0.01 -0.04 0.05 -0.04 10.20 10.16 2b2iA1 TRP 239 HE3 -0.11 0.04 -0.09 -0.04 7.59 7.39 2b2iA1 TRP 239 HZ2 -0.00 -0.03 0.02 -0.04 7.44 7.39 2b2iA1 TRP 239 HZ3 -0.07 -0.03 -0.04 -0.04 7.13 6.95 2b2iA1 TRP 239 HH2 -0.00 -0.03 -0.00 -0.04 7.19 7.11 2b2iA1 ILE 240 H 0.10 0.67 -0.10 -0.55 8.25 8.37 2b2iA1 ILE 240 HA 0.04 -0.03 0.37 -0.75 4.18 3.81 2b2iA1 ILE 240 HB -0.06 0.08 0.16 -0.04 1.89 2.03 2b2iA1 ILE 240 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 2b2iA1 ILE 240 HG13 0.01 0.14 0.05 -0.04 1.21 1.36 2b2iA1 ILE 240 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 2b2iA1 ILE 240 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.67 2b2iA1 LYS 241 H -0.00 0.45 -0.47 -0.55 8.42 7.85 2b2iA1 LYS 241 HA 0.00 0.10 0.75 -0.75 4.32 4.42 2b2iA1 LYS 241 HB2 -0.01 0.05 0.03 -0.04 1.87 1.89 2b2iA1 LYS 241 HB3 0.01 -0.09 0.14 -0.04 1.79 1.80 2b2iA1 LYS 241 HG2 -0.04 -0.03 -0.07 -0.04 1.46 1.28 2b2iA1 LYS 241 HG3 -0.11 0.12 -0.03 -0.04 1.46 1.39 2b2iA1 LYS 241 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2b2iA1 LYS 241 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2b2iA1 LYS 241 HE2 -0.21 -0.02 -0.04 -0.04 2.99 2.67 2b2iA1 LYS 241 HE3 0.12 -0.04 -0.03 -0.04 2.99 3.00 2b2iA1 GLY 242 H 0.07 0.45 -0.45 -0.55 8.43 7.95 2b2iA1 GLY 242 HA2 0.05 -0.05 0.30 -0.51 4.01 3.80 2b2iA1 GLY 242 HA3 0.02 0.00 0.83 -0.51 4.01 4.35 2b2iA1 LYS 243 H -0.04 0.14 0.13 -0.55 8.42 8.09 2b2iA1 LYS 243 HA -0.23 0.22 0.84 -0.75 4.32 4.40 2b2iA1 LYS 243 HB2 -0.07 -0.06 0.04 -0.04 1.87 1.74 2b2iA1 LYS 243 HB3 -0.13 0.00 -0.06 -0.04 1.79 1.55 2b2iA1 LYS 243 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.22 2b2iA1 LYS 243 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2b2iA1 LYS 243 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2b2iA1 LYS 243 HD3 0.05 0.24 -0.05 -0.04 1.68 1.88 2b2iA1 LYS 243 HE2 0.07 0.01 -0.07 -0.04 2.99 2.96 2b2iA1 LYS 243 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 2b2iA1 PRO 244 HA -0.21 0.06 0.57 -0.51 4.44 4.36 2b2iA1 PRO 244 HB2 -0.44 -0.03 0.10 -0.04 2.28 1.87 2b2iA1 PRO 244 HB3 -0.65 0.21 0.13 -0.04 2.02 1.67 2b2iA1 PRO 244 HG2 -0.71 -0.03 0.14 -0.04 2.03 1.38 2b2iA1 PRO 244 HG3 -2.23 0.05 0.08 -0.04 2.03 -0.11 2b2iA1 PRO 244 HD2 -0.70 0.07 0.16 -0.04 3.68 3.17 2b2iA1 PRO 244 HD3 -1.63 0.22 0.06 -0.04 3.65 2.27 2b2iA1 GLY 245 H -0.06 0.29 0.22 -0.55 8.43 8.33 2b2iA1 GLY 245 HA2 -0.06 0.10 0.49 -0.51 4.01 4.03 2b2iA1 GLY 245 HA3 -0.02 0.02 0.35 -0.51 4.01 3.86 2b2iA1 SER 246 H -0.02 0.19 0.18 -0.55 8.46 8.25 2b2iA1 SER 246 HA 0.01 0.12 0.38 -0.75 4.49 4.25 2b2iA1 SER 246 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2b2iA1 SER 246 HB3 -0.01 0.08 0.13 -0.04 3.93 4.09 2b2iA1 LEU 247 H 0.03 0.08 -0.23 -0.55 8.37 7.70 2b2iA1 LEU 247 HA 0.06 0.08 0.38 -0.75 4.35 4.11 2b2iA1 LEU 247 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 2b2iA1 LEU 247 HB3 0.05 0.09 -0.03 -0.04 1.64 1.71 2b2iA1 LEU 247 HG 0.00 -0.10 0.05 -0.04 1.64 1.55 2b2iA1 LEU 247 HD13 -0.01 0.04 0.02 -0.04 0.93 0.93 2b2iA1 LEU 247 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2b2iA1 GLY 248 H 0.12 0.14 -0.21 -0.55 8.43 7.94 2b2iA1 GLY 248 HA2 0.47 0.07 0.38 -0.51 4.01 4.42 2b2iA1 GLY 248 HA3 0.37 0.11 0.25 -0.51 4.01 4.23 2b2iA1 ILE 249 H 0.10 0.35 -0.30 -0.55 8.25 7.85 2b2iA1 ILE 249 HA 0.13 0.10 0.35 -0.75 4.18 4.00 2b2iA1 ILE 249 HB 0.06 0.10 0.15 -0.04 1.89 2.15 2b2iA1 ILE 249 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 2b2iA1 ILE 249 HG13 0.02 0.09 -0.10 -0.04 1.21 1.18 2b2iA1 ILE 249 HG23 0.09 -0.00 -0.15 -0.04 0.93 0.83 2b2iA1 ILE 249 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.68 2b2iA1 VAL 250 H 0.07 0.55 -0.02 -0.55 8.24 8.30 2b2iA1 VAL 250 HA 0.06 0.02 0.45 -0.75 4.13 3.91 2b2iA1 VAL 250 HB 0.18 -0.03 0.02 -0.04 2.12 2.25 2b2iA1 VAL 250 HG13 0.15 0.01 0.03 -0.04 0.97 1.12 2b2iA1 VAL 250 HG23 0.20 0.07 0.02 -0.04 0.95 1.20 2b2iA1 SER 251 H -0.04 0.56 -0.27 -0.55 8.46 8.16 2b2iA1 SER 251 HA -0.17 0.00 0.41 -0.75 4.49 3.98 2b2iA1 SER 251 HB2 -0.36 0.09 0.15 -0.04 3.95 3.78 2b2iA1 SER 251 HB3 -0.56 -0.06 -0.01 -0.04 3.93 3.26 2b2iA1 GLY 252 H -0.51 0.56 -0.25 -0.55 8.43 7.69 2b2iA1 GLY 252 HA2 -1.82 0.02 0.45 -0.51 4.01 2.15 2b2iA1 GLY 252 HA3 -0.72 0.13 0.32 -0.51 4.01 3.23 2b2iA1 ALA 253 H -0.24 0.52 -0.06 -0.55 8.40 8.08 2b2iA1 ALA 253 HA -0.31 0.19 0.45 -0.75 4.34 3.92 2b2iA1 ALA 253 HB3 -0.26 0.01 0.09 -0.04 1.41 1.20 2b2iA1 ILE 254 H -0.38 0.57 -0.32 -0.55 8.25 7.58 2b2iA1 ILE 254 HA -0.59 -0.01 0.41 -0.75 4.18 3.24 2b2iA1 ILE 254 HB -0.33 0.14 0.09 -0.04 1.89 1.74 2b2iA1 ILE 254 HG12 -0.28 -0.07 -0.04 -0.04 1.49 1.06 2b2iA1 ILE 254 HG13 -0.27 0.20 0.05 -0.04 1.21 1.15 2b2iA1 ILE 254 HG23 -0.24 -0.02 -0.09 -0.04 0.93 0.53 2b2iA1 ILE 254 HD13 -0.59 -0.02 -0.08 -0.04 0.88 0.15 2b2iA1 ALA 255 H -0.47 0.44 -0.35 -0.55 8.40 7.47 2b2iA1 ALA 255 HA -0.28 0.05 0.42 -0.75 4.34 3.77 2b2iA1 ALA 255 HB3 -0.22 0.05 0.08 -0.04 1.41 1.28 2b2iA1 GLY 256 H -0.32 0.51 -0.20 -0.55 8.43 7.87 2b2iA1 GLY 256 HA2 -0.12 -0.01 0.35 -0.51 4.01 3.72 2b2iA1 GLY 256 HA3 -0.24 0.17 0.09 -0.51 4.01 3.52 2b2iA1 LEU 257 H -0.66 0.46 -0.24 -0.55 8.37 7.38 2b2iA1 LEU 257 HA -0.85 0.03 0.41 -0.75 4.35 3.18 2b2iA1 LEU 257 HB2 -1.51 0.08 0.11 -0.04 1.64 0.28 2b2iA1 LEU 257 HB3 -3.30 -0.04 -0.03 -0.04 1.64 -1.78 2b2iA1 LEU 257 HG -1.08 0.16 0.04 -0.04 1.64 0.72 2b2iA1 LEU 257 HD13 -1.01 -0.02 -0.12 -0.04 0.93 -0.27 2b2iA1 LEU 257 HD23 -1.18 -0.00 -0.05 -0.04 0.89 -0.38 2b2iA1 ALA 258 H -0.54 0.63 -0.18 -0.55 8.40 7.76 2b2iA1 ALA 258 HA -0.47 -0.01 0.38 -0.75 4.34 3.48 2b2iA1 ALA 258 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 2b2iA1 ALA 259 H -0.18 0.59 -0.20 -0.55 8.40 8.07 2b2iA1 ALA 259 HA -0.01 0.17 0.39 -0.75 4.34 4.14 2b2iA1 ALA 259 HB3 0.10 -0.02 0.11 -0.04 1.41 1.57 2b2iA1 ILE 260 H -0.17 0.54 -0.30 -0.55 8.25 7.77 2b2iA1 ILE 260 HA -0.07 0.01 0.44 -0.75 4.18 3.80 2b2iA1 ILE 260 HB -0.14 0.08 0.08 -0.04 1.89 1.87 2b2iA1 ILE 260 HG12 -0.11 0.09 -0.35 -0.04 1.49 1.09 2b2iA1 ILE 260 HG13 -0.06 -0.11 -0.10 -0.04 1.21 0.89 2b2iA1 ILE 260 HG23 -0.23 0.04 -0.02 -0.04 0.93 0.68 2b2iA1 ILE 260 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 2b2iA1 THR 261 H 0.04 0.44 -0.38 -0.55 8.28 7.84 2b2iA1 THR 261 HA 0.41 0.03 0.29 -0.75 4.39 4.36 2b2iA1 THR 261 HB 0.40 0.22 0.00 -0.04 4.32 4.90 2b2iA1 THR 261 HG23 0.84 -0.08 -0.55 -0.04 1.22 1.39 2b2iA1 PRO 262 HA 0.36 -0.28 0.59 -0.51 4.44 4.60 2b2iA1 PRO 262 HB2 0.13 0.17 0.03 -0.04 2.28 2.57 2b2iA1 PRO 262 HB3 0.21 -0.25 0.22 -0.04 2.02 2.16 2b2iA1 PRO 262 HG2 0.02 0.19 -0.26 -0.04 2.03 1.94 2b2iA1 PRO 262 HG3 0.06 0.08 -0.12 -0.04 2.03 2.02 2b2iA1 PRO 262 HD2 0.09 0.24 -0.56 -0.04 3.68 3.42 2b2iA1 PRO 262 HD3 0.24 0.15 0.10 -0.04 3.65 4.11 2b2iA1 ALA 263 H 0.11 0.39 -0.46 -0.55 8.40 7.89 2b2iA1 ALA 263 HA 0.28 0.17 0.99 -0.75 4.34 5.03 2b2iA1 ALA 263 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2b2iA1 ALA 264 H 0.06 0.41 0.03 -0.55 8.40 8.35 2b2iA1 ALA 264 HA -0.16 -0.02 0.27 -0.75 4.34 3.67 2b2iA1 ALA 264 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 2b2iA1 GLY 265 H -1.62 0.05 -0.44 -0.55 8.43 5.86 2b2iA1 GLY 265 HA2 -0.82 0.20 0.77 -0.51 4.01 3.65 2b2iA1 GLY 265 HA3 -2.04 0.02 0.27 -0.51 4.01 1.74 2b2iA1 PHE 266 H -0.39 0.61 -0.03 -0.55 8.34 7.98 2b2iA1 PHE 266 HA -0.08 0.26 1.07 -0.75 4.62 5.11 2b2iA1 PHE 266 HB2 -0.09 0.01 0.04 -0.04 3.15 3.07 2b2iA1 PHE 266 HB3 -0.04 -0.05 0.04 -0.04 3.06 2.97 2b2iA1 PHE 266 HD2 0.03 0.04 0.01 -0.04 7.28 7.33 2b2iA1 PHE 266 HE2 0.14 -0.02 0.01 -0.04 7.38 7.47 2b2iA1 PHE 266 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 2b2iA1 VAL 267 H -0.07 0.25 0.05 -0.55 8.24 7.92 2b2iA1 VAL 267 HA -0.04 0.17 1.02 -0.75 4.13 4.52 2b2iA1 VAL 267 HB 0.00 -0.12 0.05 -0.04 2.12 2.01 2b2iA1 VAL 267 HG13 0.01 0.04 -0.29 -0.04 0.97 0.69 2b2iA1 VAL 267 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.68 2b2iA1 ASP 268 H -0.00 0.10 0.19 -0.55 8.40 8.14 2b2iA1 ASP 268 HA -0.03 0.29 0.73 -0.75 4.63 4.87 2b2iA1 ASP 268 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 2b2iA1 ASP 268 HB3 -0.01 0.13 0.09 -0.04 2.70 2.87 2b2iA1 VAL 269 H 0.00 0.23 0.16 -0.55 8.24 8.08 2b2iA1 VAL 269 HA -0.00 0.11 0.34 -0.75 4.13 3.83 2b2iA1 VAL 269 HB 0.00 0.06 0.13 -0.04 2.12 2.27 2b2iA1 VAL 269 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2b2iA1 VAL 269 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 2b2iA1 LYS 270 H 0.03 0.10 -0.17 -0.55 8.42 7.82 2b2iA1 LYS 270 HA 0.03 0.13 0.47 -0.75 4.32 4.20 2b2iA1 LYS 270 HB2 0.07 -0.03 0.07 -0.04 1.87 1.94 2b2iA1 LYS 270 HB3 0.05 0.07 0.02 -0.04 1.79 1.88 2b2iA1 LYS 270 HG2 0.03 0.05 0.02 -0.04 1.46 1.51 2b2iA1 LYS 270 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 2b2iA1 LYS 270 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2b2iA1 LYS 270 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 2b2iA1 LYS 270 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2b2iA1 LYS 270 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2b2iA1 GLY 271 H 0.06 0.06 -0.24 -0.55 8.43 7.76 2b2iA1 GLY 271 HA2 0.08 0.07 0.41 -0.51 4.01 4.06 2b2iA1 GLY 271 HA3 0.06 0.07 0.29 -0.51 4.01 3.92 2b2iA1 ALA 272 H 0.01 0.48 -0.21 -0.55 8.40 8.13 2b2iA1 ALA 272 HA -0.01 0.03 0.33 -0.75 4.34 3.94 2b2iA1 ALA 272 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2b2iA1 ILE 273 H 0.03 0.39 -0.36 -0.55 8.25 7.76 2b2iA1 ILE 273 HA 0.03 0.02 0.40 -0.75 4.18 3.88 2b2iA1 ILE 273 HB 0.03 0.16 0.19 -0.04 1.89 2.24 2b2iA1 ILE 273 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 2b2iA1 ILE 273 HG13 0.01 0.30 0.11 -0.04 1.21 1.59 2b2iA1 ILE 273 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2b2iA1 ILE 273 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 2b2iA1 VAL 274 H 0.08 0.44 -0.09 -0.55 8.24 8.12 2b2iA1 VAL 274 HA 0.11 0.02 0.40 -0.75 4.13 3.91 2b2iA1 VAL 274 HB 0.15 0.11 0.15 -0.04 2.12 2.49 2b2iA1 VAL 274 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 2b2iA1 VAL 274 HG23 0.08 0.04 0.04 -0.04 0.95 1.07 2b2iA1 ILE 275 H 0.15 0.57 -0.16 -0.55 8.25 8.26 2b2iA1 ILE 275 HA 0.75 -0.00 0.34 -0.75 4.18 4.52 2b2iA1 ILE 275 HB 0.05 0.08 0.10 -0.04 1.89 2.07 2b2iA1 ILE 275 HG12 -0.37 -0.05 -0.04 -0.04 1.49 0.99 2b2iA1 ILE 275 HG13 0.01 0.07 0.01 -0.04 1.21 1.25 2b2iA1 ILE 275 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.58 2b2iA1 ILE 275 HD13 -0.14 -0.00 -0.17 -0.04 0.88 0.53 2b2iA1 GLY 276 H 0.10 0.59 -0.14 -0.55 8.43 8.44 2b2iA1 GLY 276 HA2 0.07 0.02 0.46 -0.51 4.01 4.05 2b2iA1 GLY 276 HA3 0.04 0.06 0.42 -0.51 4.01 4.02 2b2iA1 LEU 277 H 0.10 0.68 -0.09 -0.55 8.37 8.51 2b2iA1 LEU 277 HA 0.09 -0.01 0.32 -0.75 4.35 4.00 2b2iA1 LEU 277 HB2 0.07 0.20 0.16 -0.04 1.64 2.03 2b2iA1 LEU 277 HB3 0.05 0.02 0.14 -0.04 1.64 1.81 2b2iA1 LEU 277 HG 0.07 -0.02 0.01 -0.04 1.64 1.66 2b2iA1 LEU 277 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2b2iA1 LEU 277 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2b2iA1 VAL 278 H 0.07 0.77 -0.01 -0.55 8.24 8.52 2b2iA1 VAL 278 HA -0.20 -0.02 0.39 -0.75 4.13 3.55 2b2iA1 VAL 278 HB -0.38 0.08 0.11 -0.04 2.12 1.89 2b2iA1 VAL 278 HG13 -1.37 -0.02 -0.08 -0.04 0.97 -0.55 2b2iA1 VAL 278 HG23 -0.13 0.03 0.05 -0.04 0.95 0.85 2b2iA1 ALA 279 H 0.12 0.67 -0.19 -0.55 8.40 8.47 2b2iA1 ALA 279 HA -0.04 -0.05 0.38 -0.75 4.34 3.87 2b2iA1 ALA 279 HB3 0.23 0.02 0.05 -0.04 1.41 1.68 2b2iA1 GLY 280 H 0.11 0.69 -0.07 -0.55 8.43 8.61 2b2iA1 GLY 280 HA2 0.53 0.00 0.45 -0.51 4.01 4.48 2b2iA1 GLY 280 HA3 0.31 0.04 0.40 -0.51 4.01 4.25 2b2iA1 ILE 281 H 0.02 0.43 -0.20 -0.55 8.25 7.95 2b2iA1 ILE 281 HA -0.06 0.02 0.44 -0.75 4.18 3.82 2b2iA1 ILE 281 HB -0.11 0.10 0.22 -0.04 1.89 2.06 2b2iA1 ILE 281 HG12 -0.07 -0.04 0.01 -0.04 1.49 1.35 2b2iA1 ILE 281 HG13 -0.01 0.13 0.08 -0.04 1.21 1.37 2b2iA1 ILE 281 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.66 2b2iA1 ILE 281 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 2b2iA1 VAL 282 H -0.13 0.70 0.13 -0.55 8.24 8.39 2b2iA1 VAL 282 HA -0.06 -0.01 0.39 -0.75 4.13 3.69 2b2iA1 VAL 282 HB -0.10 -0.05 0.04 -0.04 2.12 1.97 2b2iA1 VAL 282 HG13 -0.27 0.02 0.05 -0.04 0.97 0.72 2b2iA1 VAL 282 HG23 -0.19 0.08 -0.02 -0.04 0.95 0.78 2b2iA1 CYS 283 H 0.10 0.67 -0.20 -0.55 8.50 8.52 2b2iA1 CYS 283 HA 0.02 0.07 0.49 -0.75 4.58 4.40 2b2iA1 CYS 283 HB2 0.37 0.16 0.13 -0.04 2.97 3.58 2b2iA1 CYS 283 HB3 0.26 -0.10 -0.05 -0.04 2.97 3.05 2b2iA1 TYR 284 H 0.24 0.54 -0.14 -0.55 8.29 8.38 2b2iA1 TYR 284 HA -0.37 -0.01 0.44 -0.75 4.56 3.87 2b2iA1 TYR 284 HB2 -1.19 0.13 0.18 -0.04 3.06 2.15 2b2iA1 TYR 284 HB3 -0.41 0.09 0.16 -0.04 2.98 2.78 2b2iA1 TYR 284 HD2 -1.52 0.01 -0.15 -0.04 7.15 5.45 2b2iA1 TYR 284 HE2 -0.31 -0.01 -0.04 -0.04 6.85 6.46 2b2iA1 LEU 285 H 0.06 0.55 -0.14 -0.55 8.37 8.30 2b2iA1 LEU 285 HA 0.10 0.01 0.39 -0.75 4.35 4.10 2b2iA1 LEU 285 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 2b2iA1 LEU 285 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 2b2iA1 LEU 285 HG -0.01 0.22 0.01 -0.04 1.64 1.82 2b2iA1 LEU 285 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2b2iA1 LEU 285 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 2b2iA1 ALA 286 H 0.04 0.58 -0.18 -0.55 8.40 8.29 2b2iA1 ALA 286 HA 0.30 -0.00 0.43 -0.75 4.34 4.32 2b2iA1 ALA 286 HB3 -0.30 0.03 0.14 -0.04 1.41 1.24 2b2iA1 MET 287 H 0.06 0.52 -0.25 -0.55 8.47 8.26 2b2iA1 MET 287 HA 0.21 -0.05 0.47 -0.75 4.52 4.40 2b2iA1 MET 287 HB2 0.14 0.01 0.11 -0.04 2.15 2.37 2b2iA1 MET 287 HB3 -0.26 0.19 0.21 -0.04 2.03 2.13 2b2iA1 MET 287 HG2 -0.04 0.01 -0.24 -0.04 2.63 2.31 2b2iA1 MET 287 HG3 0.10 -0.06 0.01 -0.04 2.56 2.58 2b2iA1 MET 287 HE3 -0.77 0.01 -0.01 -0.04 2.10 1.28 2b2iA1 ASP 288 H -0.06 0.55 -0.01 -0.55 8.40 8.34 2b2iA1 ASP 288 HA -0.00 0.03 0.42 -0.75 4.63 4.33 2b2iA1 ASP 288 HB2 0.08 0.10 0.14 -0.04 2.71 2.99 2b2iA1 ASP 288 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 2b2iA1 PHE 289 H 0.29 0.50 -0.30 -0.55 8.34 8.28 2b2iA1 PHE 289 HA 0.05 0.05 0.52 -0.75 4.62 4.49 2b2iA1 PHE 289 HB2 0.10 0.05 0.10 -0.04 3.15 3.36 2b2iA1 PHE 289 HB3 0.21 0.07 0.17 -0.04 3.06 3.46 2b2iA1 PHE 289 HD2 0.13 0.01 -0.03 -0.04 7.28 7.34 2b2iA1 PHE 289 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.31 2b2iA1 PHE 289 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 2b2iA1 ARG 290 H 0.29 0.61 -0.02 -0.55 8.46 8.79 2b2iA1 ARG 290 HA -0.28 0.02 0.46 -0.75 4.34 3.78 2b2iA1 ARG 290 HB2 -0.15 -0.07 0.11 -0.04 1.90 1.76 2b2iA1 ARG 290 HB3 0.12 0.01 0.15 -0.04 1.80 2.03 2b2iA1 ARG 290 HG2 0.37 -0.18 0.07 -0.04 1.67 1.89 2b2iA1 ARG 290 HG3 0.18 0.34 0.20 -0.04 1.67 2.35 2b2iA1 ARG 290 HD2 0.06 0.08 -0.45 -0.04 3.22 2.87 2b2iA1 ARG 290 HD3 0.05 -0.13 -0.03 -0.04 3.22 3.07 2b2iA1 ILE 291 H 0.05 0.41 -0.36 -0.55 8.25 7.80 2b2iA1 ILE 291 HA 0.06 0.05 0.44 -0.75 4.18 3.97 2b2iA1 ILE 291 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2b2iA1 ILE 291 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.47 2b2iA1 ILE 291 HG13 0.06 0.35 0.09 -0.04 1.21 1.67 2b2iA1 ILE 291 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2b2iA1 ILE 291 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.68 2b2iA1 LYS 292 H -0.04 0.51 -0.11 -0.55 8.42 8.22 2b2iA1 LYS 292 HA -0.04 0.02 0.43 -0.75 4.32 3.97 2b2iA1 LYS 292 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 2b2iA1 LYS 292 HB3 -0.11 0.09 0.22 -0.04 1.79 1.95 2b2iA1 LYS 292 HG2 -0.06 0.01 -0.23 -0.04 1.46 1.14 2b2iA1 LYS 292 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2b2iA1 LYS 292 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 2b2iA1 LYS 292 HD3 0.10 -0.02 0.00 -0.04 1.68 1.72 2b2iA1 LYS 292 HE2 -0.09 0.06 -0.01 -0.04 2.99 2.91 2b2iA1 LYS 292 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.81 2b2iA1 LYS 293 H -0.28 0.48 -0.23 -0.55 8.42 7.83 2b2iA1 LYS 293 HA -0.16 0.08 0.53 -0.75 4.32 4.02 2b2iA1 LYS 293 HB2 -0.40 0.00 0.10 -0.04 1.87 1.52 2b2iA1 LYS 293 HB3 -0.25 -0.06 0.13 -0.04 1.79 1.57 2b2iA1 LYS 293 HG2 -1.03 0.15 0.04 -0.04 1.46 0.57 2b2iA1 LYS 293 HG3 -0.83 -0.08 -0.01 -0.04 1.46 0.50 2b2iA1 LYS 293 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.48 2b2iA1 LYS 293 HD3 -0.19 0.06 -0.09 -0.04 1.68 1.42 2b2iA1 LYS 293 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2b2iA1 LYS 293 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2b2iA1 LYS 294 H -0.05 0.36 -0.82 -0.55 8.42 7.36 2b2iA1 LYS 294 HA 0.12 0.10 0.23 -0.75 4.32 4.01 2b2iA1 LYS 294 HB2 0.01 0.13 -0.20 -0.04 1.87 1.77 2b2iA1 LYS 294 HB3 0.10 -0.12 0.18 -0.04 1.79 1.91 2b2iA1 LYS 294 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2b2iA1 LYS 294 HG3 -0.03 0.19 -0.12 -0.04 1.46 1.46 2b2iA1 LYS 294 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 2b2iA1 LYS 294 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2b2iA1 LYS 294 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.87 2b2iA1 LYS 294 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.86 2b2iA1 ILE 295 H -0.03 0.44 -0.16 -0.55 8.25 7.95 2b2iA1 ILE 295 HA -0.08 0.12 0.66 -0.75 4.18 4.13 2b2iA1 ILE 295 HB -0.15 -0.03 0.11 -0.04 1.89 1.78 2b2iA1 ILE 295 HG12 -0.11 0.03 -0.06 -0.04 1.49 1.30 2b2iA1 ILE 295 HG13 -0.14 0.15 -0.24 -0.04 1.21 0.94 2b2iA1 ILE 295 HG23 -0.16 -0.04 -0.17 -0.04 0.93 0.52 2b2iA1 ILE 295 HD13 -0.26 -0.02 -0.01 -0.04 0.88 0.54 2b2iA1 ASP 296 H -0.28 0.22 0.01 -0.55 8.40 7.81 2b2iA1 ASP 296 HA -0.69 0.18 0.50 -0.75 4.63 3.87 2b2iA1 ASP 296 HB2 -1.27 0.02 0.12 -0.04 2.71 1.54 2b2iA1 ASP 296 HB3 -0.47 0.14 0.16 -0.04 2.70 2.48 2b2iA1 GLU 297 H -0.12 0.57 -0.43 -0.55 8.60 8.07 2b2iA1 GLU 297 HA -0.09 0.16 0.55 -0.75 4.29 4.16 2b2iA1 GLU 297 HB2 -0.09 0.07 -0.01 -0.04 2.09 2.01 2b2iA1 GLU 297 HB3 0.02 -0.03 0.14 -0.04 1.99 2.08 2b2iA1 GLU 297 HG2 -0.00 0.24 -0.16 -0.04 2.34 2.38 2b2iA1 GLU 297 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 2b2iA1 SER 298 H -0.16 0.67 -0.69 -0.55 8.46 7.73 2b2iA1 SER 298 HA -0.07 0.03 0.25 -0.75 4.49 3.95 2b2iA1 SER 298 HB2 -0.14 0.30 0.21 -0.04 3.95 4.28 2b2iA1 SER 298 HB3 -0.10 -0.03 0.01 -0.04 3.93 3.77 2b2iA1 LEU 299 H -0.15 0.18 -0.07 -0.55 8.37 7.79 2b2iA1 LEU 299 HA -0.01 0.29 0.88 -0.75 4.35 4.76 2b2iA1 LEU 299 HB2 -0.56 -0.07 0.09 -0.04 1.64 1.06 2b2iA1 LEU 299 HB3 -0.08 0.03 0.14 -0.04 1.64 1.68 2b2iA1 LEU 299 HG -0.26 0.01 0.01 -0.04 1.64 1.37 2b2iA1 LEU 299 HD13 -0.51 -0.01 -0.02 -0.04 0.93 0.35 2b2iA1 LEU 299 HD23 -0.06 0.05 -0.22 -0.04 0.89 0.61 2b2iA1 ASP 300 H 0.07 0.62 -0.26 -0.55 8.40 8.28 2b2iA1 ASP 300 HA 0.20 -0.01 0.33 -0.75 4.63 4.40 2b2iA1 ASP 300 HB2 0.16 0.19 -0.34 -0.04 2.71 2.67 2b2iA1 ASP 300 HB3 0.17 -0.16 0.20 -0.04 2.70 2.86 2b2iA1 ALA 301 H 0.15 0.14 -0.19 -0.55 8.40 7.96 2b2iA1 ALA 301 HA 0.46 0.13 0.41 -0.75 4.34 4.58 2b2iA1 ALA 301 HB3 0.15 0.04 -0.03 -0.04 1.41 1.53 2b2iA1 TRP 302 H 0.33 0.09 -0.17 -0.55 7.97 7.67 2b2iA1 TRP 302 HA 0.01 -0.03 0.49 -0.75 4.62 4.33 2b2iA1 TRP 302 HB2 -0.05 0.18 0.09 -0.04 3.23 3.41 2b2iA1 TRP 302 HB3 -0.02 -0.04 0.09 -0.04 3.23 3.22 2b2iA1 TRP 302 HD1 -0.73 0.02 -0.30 -0.04 7.22 6.17 2b2iA1 TRP 302 HE1 -0.98 0.03 -0.09 -0.04 10.20 9.12 2b2iA1 TRP 302 HE3 0.02 -0.10 -0.06 -0.04 7.59 7.41 2b2iA1 TRP 302 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 2b2iA1 TRP 302 HZ3 0.12 0.37 0.03 -0.04 7.13 7.61 2b2iA1 TRP 302 HH2 0.20 0.02 0.01 -0.04 7.19 7.38 2b2iA1 ALA 303 H 0.35 0.10 -0.13 -0.55 8.40 8.17 2b2iA1 ALA 303 HA -0.88 0.03 0.28 -0.75 4.34 3.02 2b2iA1 ALA 303 HB3 0.18 0.07 -0.03 -0.04 1.41 1.59 2b2iA1 ILE 304 H 0.03 0.42 -0.31 -0.55 8.25 7.83 2b2iA1 ILE 304 HA -0.10 0.09 0.53 -0.75 4.18 3.95 2b2iA1 ILE 304 HB -0.06 0.05 0.15 -0.04 1.89 1.99 2b2iA1 ILE 304 HG12 0.06 -0.05 0.05 -0.04 1.49 1.51 2b2iA1 ILE 304 HG13 -0.00 0.03 0.02 -0.04 1.21 1.21 2b2iA1 ILE 304 HG23 -0.43 -0.01 -0.24 -0.04 0.93 0.21 2b2iA1 ILE 304 HD13 -0.21 0.03 -0.09 -0.04 0.88 0.57 2b2iA1 HIS 305 H 0.10 0.38 0.04 -0.55 8.41 8.38 2b2iA1 HIS 305 HA 0.10 0.03 0.56 -0.75 4.63 4.57 2b2iA1 HIS 305 HB2 0.16 0.27 0.26 -0.04 3.26 3.91 2b2iA1 HIS 305 HB3 0.29 -0.03 0.10 -0.04 3.20 3.51 2b2iA1 HIS 305 HD2 0.16 -0.02 0.12 -0.04 6.97 7.18 2b2iA1 HIS 305 HE1 0.18 0.00 -0.07 -0.04 7.75 7.83 2b2iA1 GLY 306 H 0.08 0.36 0.23 -0.55 8.43 8.55 2b2iA1 GLY 306 HA2 0.37 0.05 0.43 -0.51 4.01 4.35 2b2iA1 GLY 306 HA3 -0.19 -0.01 0.36 -0.51 4.01 3.67 2b2iA1 ILE 307 H -0.53 0.59 -0.09 -0.55 8.25 7.67 2b2iA1 ILE 307 HA 0.01 -0.02 0.35 -0.75 4.18 3.77 2b2iA1 ILE 307 HB -0.32 0.47 0.12 -0.04 1.89 2.12 2b2iA1 ILE 307 HG12 -1.56 0.03 -0.05 -0.04 1.49 -0.13 2b2iA1 ILE 307 HG13 -0.86 -0.01 0.02 -0.04 1.21 0.32 2b2iA1 ILE 307 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2b2iA1 ILE 307 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 2b2iA1 GLY 308 H -0.04 0.37 -0.47 -0.55 8.43 7.74 2b2iA1 GLY 308 HA2 0.14 -0.03 0.50 -0.51 4.01 4.11 2b2iA1 GLY 308 HA3 -0.01 0.23 0.38 -0.51 4.01 4.10 2b2iA1 GLY 309 H 0.14 0.71 -0.23 -0.55 8.43 8.51 2b2iA1 GLY 309 HA2 0.14 0.04 0.38 -0.51 4.01 4.07 2b2iA1 GLY 309 HA3 0.27 0.12 0.35 -0.51 4.01 4.24 2b2iA1 LEU 310 H 0.20 0.50 -0.22 -0.55 8.37 8.31 2b2iA1 LEU 310 HA 0.13 -0.01 0.42 -0.75 4.35 4.14 2b2iA1 LEU 310 HB2 0.28 0.13 0.09 -0.04 1.64 2.10 2b2iA1 LEU 310 HB3 0.21 0.06 0.13 -0.04 1.64 2.00 2b2iA1 LEU 310 HG 0.10 -0.03 -0.00 -0.04 1.64 1.67 2b2iA1 LEU 310 HD13 0.25 -0.00 -0.06 -0.04 0.93 1.08 2b2iA1 LEU 310 HD23 0.16 -0.02 -0.23 -0.04 0.89 0.76 2b2iA1 TRP 311 H 0.32 0.62 -0.10 -0.55 7.97 8.26 2b2iA1 TRP 311 HA 0.03 -0.01 0.40 -0.75 4.62 4.29 2b2iA1 TRP 311 HB2 0.02 -0.01 0.10 -0.04 3.23 3.29 2b2iA1 TRP 311 HB3 0.01 0.20 0.24 -0.04 3.23 3.64 2b2iA1 TRP 311 HD1 -0.01 0.04 0.06 -0.04 7.22 7.27 2b2iA1 TRP 311 HE1 0.00 0.26 0.17 -0.04 10.20 10.59 2b2iA1 TRP 311 HE3 0.03 0.02 0.04 -0.04 7.59 7.63 2b2iA1 TRP 311 HZ2 0.02 0.00 -0.18 -0.04 7.44 7.25 2b2iA1 TRP 311 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 2b2iA1 TRP 311 HH2 0.02 -0.00 -0.07 -0.04 7.19 7.10 2b2iA1 GLY 312 H -0.00 0.67 0.01 -0.55 8.43 8.56 2b2iA1 GLY 312 HA2 -0.79 -0.09 0.39 -0.51 4.01 3.01 2b2iA1 GLY 312 HA3 -0.21 0.43 0.48 -0.51 4.01 4.20 2b2iA1 SER 313 H -0.02 0.55 -0.37 -0.55 8.46 8.08 2b2iA1 SER 313 HA -0.01 -0.05 0.44 -0.75 4.49 4.12 2b2iA1 SER 313 HB2 0.03 0.16 0.14 -0.04 3.95 4.23 2b2iA1 SER 313 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 2b2iA1 VAL 314 H -0.07 0.53 -0.15 -0.55 8.24 8.00 2b2iA1 VAL 314 HA -0.04 0.02 0.50 -0.75 4.13 3.86 2b2iA1 VAL 314 HB 0.10 0.13 0.18 -0.04 2.12 2.49 2b2iA1 VAL 314 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.88 2b2iA1 VAL 314 HG23 0.08 0.05 -0.00 -0.04 0.95 1.03 2b2iA1 ALA 315 H -0.58 0.80 0.02 -0.55 8.40 8.10 2b2iA1 ALA 315 HA -0.35 -0.04 0.34 -0.75 4.34 3.53 2b2iA1 ALA 315 HB3 -1.26 0.03 0.04 -0.04 1.41 0.18 2b2iA1 VAL 316 H -0.18 0.44 -0.60 -0.55 8.24 7.34 2b2iA1 VAL 316 HA -0.05 -0.05 0.32 -0.75 4.13 3.60 2b2iA1 VAL 316 HB -0.07 0.24 0.08 -0.04 2.12 2.33 2b2iA1 VAL 316 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.65 2b2iA1 VAL 316 HG23 0.04 0.09 -0.10 -0.04 0.95 0.94 2b2iA1 GLY 317 H -0.08 0.50 -0.21 -0.55 8.43 8.10 2b2iA1 GLY 317 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 2b2iA1 GLY 317 HA3 -0.04 0.07 0.25 -0.51 4.01 3.79 2b2iA1 ILE 318 H -0.03 0.37 -0.45 -0.55 8.25 7.59 2b2iA1 ILE 318 HA 0.05 -0.02 0.95 -0.75 4.18 4.40 2b2iA1 ILE 318 HB 0.02 0.10 0.11 -0.04 1.89 2.08 2b2iA1 ILE 318 HG12 0.06 -0.02 -0.04 -0.04 1.49 1.45 2b2iA1 ILE 318 HG13 0.02 0.10 -0.11 -0.04 1.21 1.18 2b2iA1 ILE 318 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 2b2iA1 ILE 318 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.91 2b2iA1 LEU 319 H 0.02 0.61 0.11 -0.55 8.37 8.56 2b2iA1 LEU 319 HA 0.28 0.18 0.92 -0.75 4.35 4.97 2b2iA1 LEU 319 HB2 0.03 0.09 -0.01 -0.04 1.64 1.71 2b2iA1 LEU 319 HB3 0.14 -0.13 0.12 -0.04 1.64 1.73 2b2iA1 LEU 319 HG 0.06 -0.05 -0.12 -0.04 1.64 1.48 2b2iA1 LEU 319 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.93 2b2iA1 LEU 319 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 2b2iA1 ALA 320 H 0.03 0.33 -0.06 -0.55 8.40 8.16 2b2iA1 ALA 320 HA -0.00 0.01 0.23 -0.75 4.34 3.83 2b2iA1 ALA 320 HB3 -0.05 0.03 -0.24 -0.04 1.41 1.12 2b2iA1 ASN 321 H -0.15 0.65 0.38 -0.55 8.53 8.86 2b2iA1 ASN 321 HA -1.32 0.17 0.98 -0.75 4.76 3.83 2b2iA1 ASN 321 HB2 -0.50 0.01 0.16 -0.04 2.88 2.52 2b2iA1 ASN 321 HB3 -0.24 -0.00 0.25 -0.04 2.79 2.75 2b2iA1 ASN 321 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 2b2iA1 ASN 321 HD22 -0.03 -0.07 0.05 -0.04 7.74 7.65 2b2iA1 PRO 322 HA -0.06 0.01 -0.07 -0.51 4.44 3.81 2b2iA1 PRO 322 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.15 2b2iA1 PRO 322 HB3 -0.04 0.19 -0.13 -0.04 2.02 1.99 2b2iA1 PRO 322 HG2 -0.05 -0.09 0.07 -0.04 2.03 1.92 2b2iA1 PRO 322 HG3 0.02 0.12 0.07 -0.04 2.03 2.20 2b2iA1 PRO 322 HD2 -0.69 0.01 0.30 -0.04 3.68 3.26 2b2iA1 PRO 322 HD3 -0.20 0.15 0.21 -0.04 3.65 3.77 2b2iA1 GLU 323 H -0.14 0.09 -0.27 -0.55 8.60 7.73 2b2iA1 GLU 323 HA -0.03 0.11 0.41 -0.75 4.29 4.02 2b2iA1 GLU 323 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2b2iA1 GLU 323 HB3 -0.05 -0.05 0.00 -0.04 1.99 1.85 2b2iA1 GLU 323 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.19 2b2iA1 GLU 323 HG3 -0.01 0.03 0.09 -0.04 2.34 2.42 2b2iA1 VAL 324 H -0.10 0.32 -0.43 -0.55 8.24 7.48 2b2iA1 VAL 324 HA -0.04 0.05 0.55 -0.75 4.13 3.94 2b2iA1 VAL 324 HB -0.05 0.33 0.10 -0.04 2.12 2.46 2b2iA1 VAL 324 HG13 -0.06 0.01 -0.38 -0.04 0.97 0.50 2b2iA1 VAL 324 HG23 -0.07 -0.09 -0.24 -0.04 0.95 0.51 2b2iA1 ASN 325 H 0.03 0.36 0.05 -0.55 8.53 8.43 2b2iA1 ASN 325 HA 0.05 0.15 0.76 -0.75 4.76 4.96 2b2iA1 ASN 325 HB2 0.07 0.16 -0.06 -0.04 2.88 3.00 2b2iA1 ASN 325 HB3 0.40 -0.09 0.22 -0.04 2.79 3.28 2b2iA1 ASN 325 HD21 0.25 -0.06 0.07 -0.04 7.03 7.25 2b2iA1 ASN 325 HD22 0.07 0.13 0.06 -0.04 7.74 7.96 2b2iA1 GLY 326 H -0.01 0.59 0.01 -0.55 8.43 8.48 2b2iA1 GLY 326 HA2 -0.07 0.05 0.45 -0.51 4.01 3.93 2b2iA1 GLY 326 HA3 -0.13 0.06 0.44 -0.51 4.01 3.87 2b2iA1 TYR 327 H 0.12 0.47 -0.32 -0.55 8.29 8.00 2b2iA1 TYR 327 HA -0.06 0.06 0.43 -0.75 4.56 4.23 2b2iA1 TYR 327 HB2 -0.17 -0.04 -0.03 -0.04 3.06 2.78 2b2iA1 TYR 327 HB3 -0.21 -0.00 -0.07 -0.04 2.98 2.66 2b2iA1 TYR 327 HD2 -0.01 0.04 0.06 -0.04 7.15 7.21 2b2iA1 TYR 327 HE2 0.05 0.02 0.02 -0.04 6.85 6.89 2b2iA1 ALA 328 H 0.06 0.19 0.15 -0.55 8.40 8.26 2b2iA1 ALA 328 HA -0.05 0.25 0.62 -0.75 4.34 4.40 2b2iA1 ALA 328 HB3 0.06 0.01 0.01 -0.04 1.41 1.46 2b2iA1 GLY 329 H 0.14 0.60 0.08 -0.55 8.43 8.71 2b2iA1 GLY 329 HA2 0.05 0.21 0.68 -0.51 4.01 4.44 2b2iA1 GLY 329 HA3 0.10 -0.14 -0.08 -0.51 4.01 3.38 2b2iA1 LEU 330 H 0.06 0.58 0.45 -0.55 8.37 8.90 2b2iA1 LEU 330 HA 0.04 -0.00 0.11 -0.75 4.35 3.74 2b2iA1 LEU 330 HB2 0.03 0.07 0.21 -0.04 1.64 1.91 2b2iA1 LEU 330 HB3 0.04 -0.04 0.23 -0.04 1.64 1.83 2b2iA1 LEU 330 HG 0.01 0.00 -0.20 -0.04 1.64 1.42 2b2iA1 LEU 330 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2b2iA1 LEU 330 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 2b2iA1 LEU 331 H 0.07 0.56 0.06 -0.55 8.37 8.51 2b2iA1 LEU 331 HA -0.08 0.06 0.47 -0.75 4.35 4.04 2b2iA1 LEU 331 HB2 -0.11 0.08 0.08 -0.04 1.64 1.65 2b2iA1 LEU 331 HB3 -0.25 -0.04 0.13 -0.04 1.64 1.44 2b2iA1 LEU 331 HG 0.03 0.11 0.09 -0.04 1.64 1.82 2b2iA1 LEU 331 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2b2iA1 LEU 331 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 2b2iA1 PHE 332 H 0.19 0.34 -0.72 -0.55 8.34 7.60 2b2iA1 PHE 332 HA 0.01 0.16 0.88 -0.75 4.62 4.92 2b2iA1 PHE 332 HB2 0.01 -0.01 0.14 -0.04 3.15 3.25 2b2iA1 PHE 332 HB3 0.01 -0.03 0.25 -0.04 3.06 3.25 2b2iA1 PHE 332 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.17 2b2iA1 PHE 332 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.30 2b2iA1 PHE 332 HZ 0.01 -0.11 -0.00 -0.04 7.32 7.18 2b2iA1 GLY 333 H 0.02 0.33 -0.35 -0.55 8.43 7.88 2b2iA1 GLY 333 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 2b2iA1 GLY 333 HA3 0.04 0.05 0.41 -0.51 4.01 4.01 2b2iA1 ASN 334 H 0.08 0.54 -0.30 -0.55 8.53 8.31 2b2iA1 ASN 334 HA 0.03 0.24 1.10 -0.75 4.76 5.38 2b2iA1 ASN 334 HB2 0.05 0.06 -0.15 -0.04 2.88 2.79 2b2iA1 ASN 334 HB3 0.06 0.21 -0.13 -0.04 2.79 2.89 2b2iA1 ASN 334 HD21 0.03 -0.03 0.04 -0.04 7.03 7.02 2b2iA1 ASN 334 HD22 0.04 0.28 0.15 -0.04 7.74 8.17 2b2iA1 PRO 335 HA 0.02 0.06 0.50 -0.51 4.44 4.51 2b2iA1 PRO 335 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2b2iA1 PRO 335 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2b2iA1 PRO 335 HG2 0.01 0.06 0.06 -0.04 2.03 2.13 2b2iA1 PRO 335 HG3 0.01 0.05 0.00 -0.04 2.03 2.06 2b2iA1 PRO 335 HD2 0.02 0.06 0.23 -0.04 3.68 3.94 2b2iA1 PRO 335 HD3 0.02 0.44 -0.04 -0.04 3.65 4.03 2b2iA1 GLN 336 H 0.01 0.18 -0.11 -0.55 8.47 8.02 2b2iA1 GLN 336 HA 0.00 0.04 0.36 -0.75 4.36 4.02 2b2iA1 GLN 336 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 2b2iA1 GLN 336 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 2b2iA1 GLN 336 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 2b2iA1 GLN 336 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2b2iA1 GLN 336 HE21 0.01 0.05 0.07 -0.04 6.97 7.06 2b2iA1 GLN 336 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 2b2iA1 LEU 337 H 0.01 0.23 -0.22 -0.55 8.37 7.84 2b2iA1 LEU 337 HA -0.03 0.12 0.42 -0.75 4.35 4.11 2b2iA1 LEU 337 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 2b2iA1 LEU 337 HB3 -0.01 0.08 0.17 -0.04 1.64 1.84 2b2iA1 LEU 337 HG -0.09 -0.11 -0.10 -0.04 1.64 1.29 2b2iA1 LEU 337 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.83 2b2iA1 LEU 337 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.55 2b2iA1 LEU 338 H 0.00 0.30 -0.18 -0.55 8.37 7.94 2b2iA1 LEU 338 HA -0.02 -0.05 0.49 -0.75 4.35 4.02 2b2iA1 LEU 338 HB2 0.01 0.07 0.23 -0.04 1.64 1.91 2b2iA1 LEU 338 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 2b2iA1 LEU 338 HG 0.02 -0.03 -0.09 -0.04 1.64 1.50 2b2iA1 LEU 338 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2b2iA1 LEU 338 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 2b2iA1 VAL 339 H -0.00 0.40 -0.11 -0.55 8.24 7.97 2b2iA1 VAL 339 HA -0.00 -0.01 0.46 -0.75 4.13 3.82 2b2iA1 VAL 339 HB -0.00 0.18 0.17 -0.04 2.12 2.42 2b2iA1 VAL 339 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2b2iA1 VAL 339 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2b2iA1 SER 340 H -0.03 0.45 -0.16 -0.55 8.46 8.18 2b2iA1 SER 340 HA -0.06 0.04 0.42 -0.75 4.49 4.14 2b2iA1 SER 340 HB2 -0.07 0.12 0.12 -0.04 3.95 4.08 2b2iA1 SER 340 HB3 -0.09 -0.08 -0.34 -0.04 3.93 3.38 2b2iA1 GLN 341 H -0.05 0.49 -0.11 -0.55 8.47 8.25 2b2iA1 GLN 341 HA -0.08 -0.00 0.47 -0.75 4.36 4.00 2b2iA1 GLN 341 HB2 -0.04 0.09 0.27 -0.04 2.15 2.43 2b2iA1 GLN 341 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2b2iA1 GLN 341 HG2 -0.08 0.29 0.14 -0.04 2.40 2.71 2b2iA1 GLN 341 HG3 -0.08 -0.17 0.11 -0.04 2.39 2.22 2b2iA1 GLN 341 HE21 -0.05 0.33 0.24 -0.04 6.97 7.45 2b2iA1 GLN 341 HE22 -0.06 0.51 0.25 -0.04 7.69 8.35 2b2iA1 LEU 342 H -0.02 0.58 -0.04 -0.55 8.37 8.34 2b2iA1 LEU 342 HA 0.00 -0.00 0.43 -0.75 4.35 4.03 2b2iA1 LEU 342 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 2b2iA1 LEU 342 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2b2iA1 LEU 342 HG 0.01 0.17 0.12 -0.04 1.64 1.91 2b2iA1 LEU 342 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2b2iA1 LEU 342 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2b2iA1 ILE 343 H -0.03 0.60 -0.15 -0.55 8.25 8.12 2b2iA1 ILE 343 HA 0.01 0.00 0.46 -0.75 4.18 3.89 2b2iA1 ILE 343 HB -0.06 0.15 0.16 -0.04 1.89 2.10 2b2iA1 ILE 343 HG12 0.02 -0.08 0.05 -0.04 1.49 1.43 2b2iA1 ILE 343 HG13 -0.01 0.19 0.16 -0.04 1.21 1.51 2b2iA1 ILE 343 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2b2iA1 ILE 343 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2b2iA1 ALA 344 H -0.11 0.57 -0.16 -0.55 8.40 8.16 2b2iA1 ALA 344 HA -0.26 -0.01 0.41 -0.75 4.34 3.72 2b2iA1 ALA 344 HB3 -0.19 0.02 0.10 -0.04 1.41 1.31 2b2iA1 VAL 345 H -0.06 0.73 -0.13 -0.55 8.24 8.24 2b2iA1 VAL 345 HA -0.05 -0.03 0.45 -0.75 4.13 3.75 2b2iA1 VAL 345 HB 0.00 0.08 0.14 -0.04 2.12 2.30 2b2iA1 VAL 345 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2b2iA1 VAL 345 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 2b2iA1 ALA 346 H -0.01 0.70 -0.09 -0.55 8.40 8.45 2b2iA1 ALA 346 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2b2iA1 ALA 346 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 2b2iA1 SER 347 H 0.02 0.63 -0.13 -0.55 8.46 8.43 2b2iA1 SER 347 HA 0.16 0.02 0.43 -0.75 4.49 4.33 2b2iA1 SER 347 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 2b2iA1 SER 347 HB3 0.27 -0.05 0.01 -0.04 3.93 4.12 2b2iA1 THR 348 H -0.05 0.62 -0.04 -0.55 8.28 8.26 2b2iA1 THR 348 HA -0.14 0.03 0.43 -0.75 4.39 3.96 2b2iA1 THR 348 HB -0.39 -0.06 -0.04 -0.04 4.32 3.79 2b2iA1 THR 348 HG23 -0.67 0.01 0.01 -0.04 1.22 0.53 2b2iA1 THR 349 H -0.02 0.55 -0.26 -0.55 8.28 8.00 2b2iA1 THR 349 HA -0.27 0.00 0.41 -0.75 4.39 3.78 2b2iA1 THR 349 HB -0.10 0.11 0.16 -0.04 4.32 4.45 2b2iA1 THR 349 HG23 -0.84 -0.03 -0.11 -0.04 1.22 0.19 2b2iA1 ALA 350 H 0.10 0.55 -0.10 -0.55 8.40 8.41 2b2iA1 ALA 350 HA 0.21 0.01 0.45 -0.75 4.34 4.25 2b2iA1 ALA 350 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 2b2iA1 TYR 351 H 0.40 0.61 -0.09 -0.55 8.29 8.66 2b2iA1 TYR 351 HA 0.23 -0.01 0.43 -0.75 4.56 4.46 2b2iA1 TYR 351 HB2 0.40 0.08 0.13 -0.04 3.06 3.63 2b2iA1 TYR 351 HB3 0.54 0.02 0.12 -0.04 2.98 3.62 2b2iA1 TYR 351 HD2 0.27 -0.02 -0.14 -0.04 7.15 7.22 2b2iA1 TYR 351 HE2 0.06 0.06 0.10 -0.04 6.85 7.02 2b2iA1 ALA 352 H 0.58 0.57 -0.15 -0.55 8.40 8.85 2b2iA1 ALA 352 HA 0.29 -0.00 0.37 -0.75 4.34 4.24 2b2iA1 ALA 352 HB3 0.51 0.03 0.09 -0.04 1.41 2.00 2b2iA1 PHE 353 H 0.47 0.47 -0.23 -0.55 8.34 8.50 2b2iA1 PHE 353 HA 0.29 0.06 0.35 -0.75 4.62 4.57 2b2iA1 PHE 353 HB2 0.47 -0.01 0.11 -0.04 3.15 3.68 2b2iA1 PHE 353 HB3 0.23 0.09 0.17 -0.04 3.06 3.50 2b2iA1 PHE 353 HD2 0.19 0.06 -0.00 -0.04 7.28 7.49 2b2iA1 PHE 353 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.24 2b2iA1 PHE 353 HZ 0.03 0.02 -0.05 -0.04 7.32 7.27 2b2iA1 LEU 354 H 0.24 0.69 0.02 -0.55 8.37 8.77 2b2iA1 LEU 354 HA -0.15 0.02 0.42 -0.75 4.35 3.88 2b2iA1 LEU 354 HB2 0.04 0.08 0.16 -0.04 1.64 1.88 2b2iA1 LEU 354 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 2b2iA1 LEU 354 HG 0.28 0.12 0.15 -0.04 1.64 2.14 2b2iA1 LEU 354 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 2b2iA1 LEU 354 HD23 0.17 -0.02 -0.00 -0.04 0.89 1.00 2b2iA1 VAL 355 H -0.13 0.70 -0.00 -0.55 8.24 8.26 2b2iA1 VAL 355 HA -0.17 0.02 0.53 -0.75 4.13 3.76 2b2iA1 VAL 355 HB -0.37 0.16 0.10 -0.04 2.12 1.97 2b2iA1 VAL 355 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.66 2b2iA1 VAL 355 HG23 -0.99 -0.01 0.07 -0.04 0.95 -0.02 2b2iA1 THR 356 H 0.04 0.52 -0.18 -0.55 8.28 8.12 2b2iA1 THR 356 HA 0.23 -0.02 0.41 -0.75 4.39 4.26 2b2iA1 THR 356 HB 0.14 0.15 0.23 -0.04 4.32 4.80 2b2iA1 THR 356 HG23 0.15 -0.01 -0.01 -0.04 1.22 1.31 2b2iA1 LEU 357 H -0.15 0.52 -0.27 -0.55 8.37 7.92 2b2iA1 LEU 357 HA -0.12 0.00 0.34 -0.75 4.35 3.82 2b2iA1 LEU 357 HB2 -0.50 0.20 0.19 -0.04 1.64 1.48 2b2iA1 LEU 357 HB3 -0.20 0.19 0.14 -0.04 1.64 1.72 2b2iA1 LEU 357 HG -0.12 -0.04 -0.06 -0.04 1.64 1.39 2b2iA1 LEU 357 HD13 -0.16 -0.02 0.05 -0.04 0.93 0.76 2b2iA1 LEU 357 HD23 -0.27 -0.01 -0.01 -0.04 0.89 0.55 2b2iA1 ILE 358 H -0.08 0.37 -0.29 -0.55 8.25 7.69 2b2iA1 ILE 358 HA -0.05 0.02 0.43 -0.75 4.18 3.82 2b2iA1 ILE 358 HB -0.09 0.16 0.21 -0.04 1.89 2.13 2b2iA1 ILE 358 HG12 -0.06 -0.06 0.04 -0.04 1.49 1.37 2b2iA1 ILE 358 HG13 -0.08 0.26 0.13 -0.04 1.21 1.47 2b2iA1 ILE 358 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.67 2b2iA1 ILE 358 HD13 -0.09 -0.03 -0.01 -0.04 0.88 0.71 2b2iA1 LEU 359 H -0.01 0.63 -0.08 -0.55 8.37 8.37 2b2iA1 LEU 359 HA 0.01 -0.01 0.44 -0.75 4.35 4.04 2b2iA1 LEU 359 HB2 0.13 0.11 0.18 -0.04 1.64 2.02 2b2iA1 LEU 359 HB3 0.13 -0.08 -0.02 -0.04 1.64 1.63 2b2iA1 LEU 359 HG 0.01 0.17 0.02 -0.04 1.64 1.80 2b2iA1 LEU 359 HD13 0.20 -0.02 -0.20 -0.04 0.93 0.87 2b2iA1 LEU 359 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2b2iA1 ALA 360 H 0.02 0.87 -0.05 -0.55 8.40 8.69 2b2iA1 ALA 360 HA 0.03 -0.04 0.38 -0.75 4.34 3.95 2b2iA1 ALA 360 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2b2iA1 LYS 361 H -0.02 0.54 -0.20 -0.55 8.42 8.19 2b2iA1 LYS 361 HA -0.01 0.03 0.48 -0.75 4.32 4.06 2b2iA1 LYS 361 HB2 -0.02 0.10 0.17 -0.04 1.87 2.07 2b2iA1 LYS 361 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.73 2b2iA1 LYS 361 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 2b2iA1 LYS 361 HG3 -0.04 0.33 0.14 -0.04 1.46 1.85 2b2iA1 LYS 361 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2b2iA1 LYS 361 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 2b2iA1 LYS 361 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 2b2iA1 LYS 361 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2b2iA1 ALA 362 H -0.01 0.62 -0.13 -0.55 8.40 8.33 2b2iA1 ALA 362 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2b2iA1 ALA 362 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 2b2iA1 VAL 363 H 0.02 0.65 -0.07 -0.55 8.24 8.29 2b2iA1 VAL 363 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 2b2iA1 VAL 363 HB 0.03 0.13 0.09 -0.04 2.12 2.32 2b2iA1 VAL 363 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 2b2iA1 VAL 363 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 2b2iA1 ASP 364 H 0.01 0.62 -0.22 -0.55 8.40 8.26 2b2iA1 ASP 364 HA 0.01 -0.23 0.45 -0.75 4.63 4.11 2b2iA1 ASP 364 HB2 0.00 0.24 0.20 -0.04 2.71 3.12 2b2iA1 ASP 364 HB3 -0.00 0.13 0.17 -0.04 2.70 2.95 2b2iA1 ALA 365 H 0.00 0.73 -0.12 -0.55 8.40 8.46 2b2iA1 ALA 365 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2b2iA1 ALA 365 HB3 -0.00 0.00 0.11 -0.04 1.41 1.47 2b2iA1 ALA 366 H 0.01 0.33 -0.23 -0.55 8.40 7.96 2b2iA1 ALA 366 HA 0.01 0.04 0.56 -0.75 4.34 4.19 2b2iA1 ALA 366 HB3 0.01 -0.04 0.07 -0.04 1.41 1.41 2b2iA1 VAL 367 H 0.01 0.69 0.18 -0.55 8.24 8.58 2b2iA1 VAL 367 HA 0.01 0.20 1.00 -0.75 4.13 4.59 2b2iA1 VAL 367 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 2b2iA1 VAL 367 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 2b2iA1 VAL 367 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 2b2iA1 GLY 368 H 0.01 0.27 0.20 -0.55 8.43 8.36 2b2iA1 GLY 368 HA2 0.01 0.04 0.54 -0.51 4.01 4.09 2b2iA1 GLY 368 HA3 0.01 0.13 0.71 -0.51 4.01 4.35 2b2iA1 LEU 369 H 0.01 0.13 0.19 -0.55 8.37 8.15 2b2iA1 LEU 369 HA 0.02 0.06 0.60 -0.75 4.35 4.28 2b2iA1 LEU 369 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 2b2iA1 LEU 369 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.57 2b2iA1 LEU 369 HG 0.01 -0.06 0.01 -0.04 1.64 1.57 2b2iA1 LEU 369 HD13 0.00 0.04 -0.06 -0.04 0.93 0.87 2b2iA1 LEU 369 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2b2iA1 ARG 370 H 0.00 0.06 0.12 -0.55 8.46 8.09 2b2iA1 ARG 370 HA -0.00 0.19 0.83 -0.75 4.34 4.60 2b2iA1 ARG 370 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 2b2iA1 ARG 370 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.81 2b2iA1 ARG 370 HG2 -0.00 0.19 0.05 -0.04 1.67 1.86 2b2iA1 ARG 370 HG3 -0.01 0.19 0.22 -0.04 1.67 2.03 2b2iA1 ARG 370 HD2 -0.01 0.29 0.11 -0.04 3.22 3.57 2b2iA1 ARG 370 HD3 -0.00 -0.11 0.05 -0.04 3.22 3.11 2b2iA1 VAL 371 H -0.00 0.39 0.05 -0.55 8.24 8.12 2b2iA1 VAL 371 HA -0.00 0.07 0.41 -0.75 4.13 3.85 2b2iA1 VAL 371 HB -0.00 -0.14 0.02 -0.04 2.12 1.96 2b2iA1 VAL 371 HG13 -0.01 -0.03 -0.38 -0.04 0.97 0.50 2b2iA1 VAL 371 HG23 0.00 0.07 -0.20 -0.04 0.95 0.79 2b2iA1 SER 372 H 0.00 0.05 0.13 -0.55 8.46 8.09 2b2iA1 SER 372 HA 0.01 0.22 0.46 -0.75 4.49 4.42 2b2iA1 SER 372 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2b2iA1 SER 372 HB3 0.01 0.14 0.15 -0.04 3.93 4.18 2b2iA1 SER 373 H 0.01 0.20 0.19 -0.55 8.46 8.32 2b2iA1 SER 373 HA 0.03 0.17 0.43 -0.75 4.49 4.37 2b2iA1 SER 373 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2b2iA1 SER 373 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2b2iA1 GLN 374 H 0.03 0.11 -0.09 -0.55 8.47 7.96 2b2iA1 GLN 374 HA 0.10 0.13 0.40 -0.75 4.36 4.24 2b2iA1 GLN 374 HB2 0.06 0.06 0.04 -0.04 2.15 2.27 2b2iA1 GLN 374 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2b2iA1 GLN 374 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.26 2b2iA1 GLN 374 HG3 0.02 0.08 -0.03 -0.04 2.39 2.43 2b2iA1 GLN 374 HE21 0.01 0.04 0.05 -0.04 6.97 7.02 2b2iA1 GLN 374 HE22 0.01 0.06 0.02 -0.04 7.69 7.74 2b2iA1 GLU 375 H 0.04 0.11 -0.36 -0.55 8.60 7.84 2b2iA1 GLU 375 HA 0.03 0.09 0.44 -0.75 4.29 4.10 2b2iA1 GLU 375 HB2 0.01 0.10 0.03 -0.04 2.09 2.20 2b2iA1 GLU 375 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.86 2b2iA1 GLU 375 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 2b2iA1 GLU 375 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 2b2iA1 GLU 376 H 0.04 0.51 -0.19 -0.55 8.60 8.41 2b2iA1 GLU 376 HA 0.02 0.03 0.38 -0.75 4.29 3.96 2b2iA1 GLU 376 HB2 0.03 0.05 0.10 -0.04 2.09 2.22 2b2iA1 GLU 376 HB3 0.06 0.12 0.17 -0.04 1.99 2.30 2b2iA1 GLU 376 HG2 0.06 -0.02 -0.05 -0.04 2.34 2.28 2b2iA1 GLU 376 HG3 0.02 0.19 0.21 -0.04 2.34 2.72 2b2iA1 TYR 377 H 0.16 0.30 -0.38 -0.55 8.29 7.82 2b2iA1 TYR 377 HA 0.01 0.05 0.47 -0.75 4.56 4.34 2b2iA1 TYR 377 HB2 0.01 0.01 0.09 -0.04 3.06 3.12 2b2iA1 TYR 377 HB3 0.01 0.06 0.20 -0.04 2.98 3.20 2b2iA1 TYR 377 HD2 0.01 0.01 -0.01 -0.04 7.15 7.11 2b2iA1 TYR 377 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 2b2iA1 VAL 378 H 0.07 0.56 0.05 -0.55 8.24 8.37 2b2iA1 VAL 378 HA -0.20 0.06 0.61 -0.75 4.13 3.85 2b2iA1 VAL 378 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 2b2iA1 VAL 378 HG13 0.10 0.08 0.08 -0.04 0.97 1.18 2b2iA1 VAL 378 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2b2iA1 GLY 379 H -0.02 0.53 -0.34 -0.55 8.43 8.06 2b2iA1 GLY 379 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2b2iA1 GLY 379 HA3 -0.04 0.13 0.86 -0.51 4.01 4.46 2b2iA1 LEU 380 H -0.00 0.17 0.17 -0.55 8.37 8.17 2b2iA1 LEU 380 HA -0.01 0.06 0.50 -0.75 4.35 4.15 2b2iA1 LEU 380 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 2b2iA1 LEU 380 HB3 0.01 -0.00 0.08 -0.04 1.64 1.69 2b2iA1 LEU 380 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 2b2iA1 LEU 380 HD13 -0.00 0.03 -0.17 -0.04 0.93 0.74 2b2iA1 LEU 380 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2b2iA1 ASP 381 H 0.02 0.52 0.04 -0.55 8.40 8.43 2b2iA1 ASP 381 HA 0.20 -0.02 0.42 -0.75 4.63 4.48 2b2iA1 ASP 381 HB2 -0.01 0.14 0.21 -0.04 2.71 3.01 2b2iA1 ASP 381 HB3 -0.01 0.12 -0.10 -0.04 2.70 2.66 2b2iA1 LEU 382 H 0.01 0.21 -0.09 -0.55 8.37 7.95 2b2iA1 LEU 382 HA 0.01 0.06 0.51 -0.75 4.35 4.19 2b2iA1 LEU 382 HB2 -0.01 0.09 0.13 -0.04 1.64 1.82 2b2iA1 LEU 382 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 2b2iA1 LEU 382 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 2b2iA1 LEU 382 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 2b2iA1 LEU 382 HD23 -0.01 0.04 0.03 -0.04 0.89 0.91 2b2iA1 SER 383 H -0.01 0.51 0.04 -0.55 8.46 8.46 2b2iA1 SER 383 HA -0.01 0.11 0.46 -0.75 4.49 4.30 2b2iA1 SER 383 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.86 2b2iA1 SER 383 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2b2iA1 GLN 384 H -0.08 0.45 -0.07 -0.55 8.47 8.22 2b2iA1 GLN 384 HA -0.15 0.20 0.98 -0.75 4.36 4.64 2b2iA1 GLN 384 HB2 -0.31 0.16 0.17 -0.04 2.15 2.12 2b2iA1 GLN 384 HB3 -0.44 -0.08 0.13 -0.04 2.02 1.59 2b2iA1 GLN 384 HG2 -0.08 -0.07 -0.09 -0.04 2.40 2.12 2b2iA1 GLN 384 HG3 -0.09 0.08 0.09 -0.04 2.39 2.43 2b2iA1 GLN 384 HE21 -0.04 0.00 0.03 -0.04 6.97 6.92 2b2iA1 GLN 384 HE22 -0.04 -0.01 -0.13 -0.04 7.69 7.46 2b2iA1 HIS 385 H -0.04 0.19 -0.12 -0.55 8.41 7.90 2b2iA1 HIS 385 HA -0.01 0.19 0.93 -0.75 4.63 4.99 2b2iA1 HIS 385 HB2 -0.02 0.09 0.10 -0.04 3.26 3.39 2b2iA1 HIS 385 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.16 2b2iA1 HIS 385 HD2 -0.02 -0.06 -0.17 -0.04 6.97 6.68 2b2iA1 HIS 385 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2b2iA1 GLU 386 H 0.02 0.14 -0.01 -0.55 8.60 8.20 2b2iA1 GLU 386 HA 0.01 0.11 0.49 -0.75 4.29 4.15 2b2iA1 GLU 386 HB2 0.02 0.12 -0.11 -0.04 2.09 2.07 2b2iA1 GLU 386 HB3 0.01 -0.08 0.23 -0.04 1.99 2.10 2b2iA1 GLU 386 HG2 -0.00 0.10 0.07 -0.04 2.34 2.46 2b2iA1 GLU 386 HG3 -0.01 -0.03 -0.22 -0.04 2.34 2.05 2b2iA1 GLU 387 H 0.05 0.48 -0.21 -0.55 8.60 8.37 2b2iA1 GLU 387 HA -0.01 0.21 0.76 -0.75 4.29 4.50 2b2iA1 GLU 387 HB2 0.01 -0.09 -0.15 -0.04 2.09 1.82 2b2iA1 GLU 387 HB3 -0.04 -0.05 -0.09 -0.04 1.99 1.77 2b2iA1 GLU 387 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2b2iA1 GLU 387 HG3 0.02 0.33 -0.39 -0.04 2.34 2.26 2b2iA1 VAL 388 H -0.04 0.32 0.04 -0.55 8.24 8.02 2b2iA1 VAL 388 HA -0.04 0.08 0.79 -0.75 4.13 4.21 2b2iA1 VAL 388 HB -0.02 0.03 0.01 -0.04 2.12 2.09 2b2iA1 VAL 388 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 2b2iA1 VAL 388 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.72 2b2iA1 ALA 389 H -0.11 0.13 0.09 -0.55 8.40 7.95 2b2iA1 ALA 389 HA -0.31 0.05 0.37 -0.75 4.34 3.69 2b2iA1 ALA 389 HB3 -0.48 -0.04 0.14 -0.04 1.41 0.99 2b2iA1 TYR 390 H 0.01 0.12 -0.02 -0.55 8.29 7.85 2b2iA1 TYR 390 HA -0.00 0.28 1.00 -0.75 4.56 5.09 2b2iA1 TYR 390 HB2 0.00 -0.01 -0.06 -0.04 3.06 2.95 2b2iA1 TYR 390 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 2b2iA1 TYR 390 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 2b2iA1 TYR 390 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 2b2iA1 THR 391 H 0.12 0.26 0.04 -0.55 8.28 8.16 2b2iA1 THR 391 HA 0.05 0.21 0.59 -0.75 4.39 4.49 2b2iA1 THR 391 HB 0.03 0.02 0.03 -0.04 4.32 4.36 2b2iA1 THR 391 HG23 0.02 0.01 0.03 -0.04 1.22 1.24