============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. HIS 4 0.900 10.752 -4.657 46.955 -99.200 -91.000 PHE 12 1.000 14.866 -13.804 40.572 -99.200 -91.000 HIS 26 0.900 4.185 -6.355 45.750 -99.200 -91.000 HIS 38 0.900 0.526 1.760 30.472 -99.200 -91.000 TRP 39 1.040 -2.316 -7.995 30.648 -99.200 -91.000 TRP6 39 1.020 -0.150 -8.997 30.562 -99.200 -91.000 TRP 41 1.040 0.064 -2.841 24.173 -99.200 -91.000 TRP6 41 1.020 1.590 -3.546 22.519 -99.200 -91.000 PHE 63 1.000 5.140 7.567 12.828 -99.200 -91.000 HIS 78 0.900 2.109 -6.637 26.524 -99.200 -91.000 TYR 81 0.840 8.903 -10.306 31.513 -99.200 -91.000 TRP 83 1.040 0.826 -9.968 21.922 -99.200 -91.000 TRP6 83 1.020 -0.325 -8.014 22.440 -99.200 -91.000 PHE 88 1.000 0.886 -12.370 26.285 -99.200 -91.000 PHE 90 1.000 -3.326 -10.121 25.464 -99.200 -91.000 HIS 102 0.900 6.837 -0.373 39.962 -99.200 -91.000 TYR 108 0.840 13.497 -5.034 32.641 -99.200 -91.000 HIS 143 0.900 4.314 6.155 26.948 -99.200 -91.000 PHE 144 1.000 11.409 9.717 27.706 -99.200 -91.000 TYR 145 0.840 14.191 5.806 23.665 -99.200 -91.000 HIS 148 0.900 1.972 11.473 20.917 -99.200 -91.000 TYR 157 0.840 17.927 12.127 35.135 -99.200 -91.000 HIS 165 0.900 4.068 21.991 33.584 -99.200 -91.000 PHE 173 1.000 5.129 18.941 38.440 -99.200 -91.000 HIS 179 0.900 0.049 11.268 32.314 -99.200 -91.000 HIS 184 0.900 0.237 -1.220 39.577 -99.200 -91.000 HIS 200 0.900 -8.909 12.006 35.194 -99.200 -91.000 HIS 207 0.900 -0.521 26.171 36.046 -99.200 -91.000 HIS 212 0.900 -3.396 33.594 30.749 -99.200 -91.000 HIS 220 0.900 -7.466 35.637 23.139 -99.200 -91.000 HIS 230 0.900 0.955 28.985 28.376 -99.200 -91.000 PHE 233 1.000 8.888 27.035 17.871 -99.200 -91.000 PHE 234 1.000 5.769 18.703 17.076 -99.200 -91.000 TRP 244 1.040 7.923 4.998 6.686 -99.200 -91.000 TRP6 244 1.020 8.298 4.111 8.848 -99.200 -91.000 TRP 246 1.040 5.586 2.182 5.087 -99.200 -91.000 TRP6 246 1.020 7.097 0.468 5.754 -99.200 -91.000 TYR 260 0.840 18.480 18.443 11.969 -99.200 -91.000 HIS 263 0.900 20.417 6.162 6.862 -99.200 -91.000 TYR 265 0.840 15.456 4.428 -0.407 -99.200 -91.000 PHE 272 1.000 12.362 6.749 6.974 -99.200 -91.000 TRP 274 1.040 14.293 11.842 9.597 -99.200 -91.000 TRP6 274 1.020 13.843 10.671 11.635 -99.200 -91.000 TYR 282 0.840 -1.346 25.756 16.417 -99.200 -91.000 TRP 284 1.040 -12.406 24.887 15.384 -99.200 -91.000 TRP6 284 1.020 -12.671 26.218 17.300 -99.200 -91.000 TYR 285 0.840 -9.457 16.317 21.074 -99.200 -91.000 TYR 292 0.840 -8.499 2.459 7.221 -99.200 -91.000 TYR 308 0.840 -9.243 16.122 11.062 -99.200 -91.000 TYR 321 0.840 -7.471 20.795 23.330 -99.200 -91.000 PHE 323 1.000 -4.914 17.880 17.577 -99.200 -91.000 HIS 326 0.900 4.496 9.941 9.929 -99.200 -91.000 TYR 332 0.840 -4.711 1.377 -2.630 -99.200 -91.000 PHE 339 1.000 -4.671 3.140 3.698 -99.200 -91.000 TYR 345 0.840 10.858 -9.384 13.750 -99.200 -91.000 TYR 350 0.840 9.277 -4.387 1.501 -99.200 -91.000 TRP 351 1.040 11.399 -3.824 7.400 -99.200 -91.000 TRP6 351 1.020 10.923 -3.455 9.691 -99.200 -91.000 PHE 354 1.000 14.476 -5.786 1.303 -99.200 -91.000 TRP 356 1.040 6.033 -3.417 -0.696 -99.200 -91.000 TRP6 356 1.020 5.634 -3.052 1.603 -99.200 -91.000 TYR 377 0.840 -2.506 -9.383 -1.309 -99.200 -91.000 TYR 381 0.840 2.252 -4.393 -3.985 -99.200 -91.000 PHE 383 1.000 3.617 0.883 -1.816 -99.200 -91.000 TRP 389 1.040 -4.574 15.268 11.854 -99.200 -91.000 TRP6 389 1.020 -4.558 17.626 12.105 -99.200 -91.000 TRP 390 1.040 0.118 10.172 17.179 -99.200 -91.000 TRP6 390 1.020 0.769 10.100 14.941 -99.200 -91.000 HIS 394 0.900 3.209 14.930 27.536 -99.200 -91.000 HIS 409 0.900 -5.623 37.790 17.028 -99.200 -91.000 TRP 417 1.040 -6.603 34.097 11.517 -99.200 -91.000 TRP6 417 1.020 -7.139 33.710 13.804 -99.200 -91.000 TYR 422 0.840 -12.215 31.813 14.451 -99.200 -91.000 HIS 435 0.900 -15.538 27.984 21.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sp3A1 ALA 1 HA -0.03 -0.09 0.23 -0.75 4.34 3.69 1sp3A1 ALA 1 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1sp3A1 ASN 2 H -0.11 0.05 0.13 -0.55 8.53 8.06 1sp3A1 ASN 2 HA -0.11 0.25 0.89 -0.75 4.76 5.04 1sp3A1 ASN 2 HB2 -0.38 0.00 0.17 -0.04 2.88 2.64 1sp3A1 ASN 2 HB3 -0.18 0.05 0.08 -0.04 2.79 2.69 1sp3A1 ASN 2 HD21 -0.11 0.12 0.04 -0.04 7.03 7.04 1sp3A1 ASN 2 HD22 -0.14 0.01 0.03 -0.04 7.74 7.60 1sp3A1 PRO 3 HA -0.03 0.14 0.43 -0.51 4.44 4.47 1sp3A1 PRO 3 HB2 0.02 0.02 -0.09 -0.04 2.28 2.19 1sp3A1 PRO 3 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1sp3A1 PRO 3 HG2 -0.03 0.06 0.05 -0.04 2.03 2.06 1sp3A1 PRO 3 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 1sp3A1 PRO 3 HD2 -0.15 0.10 0.15 -0.04 3.68 3.74 1sp3A1 PRO 3 HD3 -0.11 0.17 0.25 -0.04 3.65 3.92 1sp3A1 HIS 4 H -0.27 0.14 -0.37 -0.55 8.41 7.37 1sp3A1 HIS 4 HA 0.03 0.01 0.15 -0.75 4.63 4.06 1sp3A1 HIS 4 HB2 0.02 0.06 0.12 -0.04 3.26 3.42 1sp3A1 HIS 4 HB3 0.02 0.12 0.04 -0.04 3.20 3.33 1sp3A1 HIS 4 HD2 0.05 -0.06 -0.04 -0.04 6.97 6.87 1sp3A1 HIS 4 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 1sp3A1 LYS 5 H 0.08 0.17 -0.12 -0.55 8.42 8.00 1sp3A1 LYS 5 HA 0.08 0.06 0.33 -0.75 4.32 4.03 1sp3A1 LYS 5 HB2 0.04 0.00 0.07 -0.04 1.87 1.94 1sp3A1 LYS 5 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.78 1sp3A1 LYS 5 HG2 0.05 -0.04 -0.00 -0.04 1.46 1.42 1sp3A1 LYS 5 HG3 0.08 0.13 0.01 -0.04 1.46 1.63 1sp3A1 LYS 5 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1sp3A1 LYS 5 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1sp3A1 LYS 5 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.90 1sp3A1 LYS 5 HE3 0.06 0.15 -0.00 -0.04 2.99 3.16 1sp3A1 ASP 6 H 0.05 0.28 -0.32 -0.55 8.40 7.86 1sp3A1 ASP 6 HA 0.03 0.08 0.59 -0.75 4.63 4.57 1sp3A1 ASP 6 HB2 0.02 0.16 0.12 -0.04 2.71 2.96 1sp3A1 ASP 6 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.64 1sp3A1 VAL 7 H 0.07 0.38 -0.07 -0.55 8.24 8.07 1sp3A1 VAL 7 HA 0.04 0.18 0.59 -0.75 4.13 4.19 1sp3A1 VAL 7 HB 0.07 0.02 -0.04 -0.04 2.12 2.13 1sp3A1 VAL 7 HG13 0.05 -0.01 0.05 -0.04 0.97 1.01 1sp3A1 VAL 7 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1sp3A1 LEU 8 H 0.09 0.34 -0.26 -0.55 8.37 7.99 1sp3A1 LEU 8 HA 0.25 0.16 0.74 -0.75 4.35 4.74 1sp3A1 LEU 8 HB2 0.13 0.13 -0.01 -0.04 1.64 1.85 1sp3A1 LEU 8 HB3 0.26 -0.08 0.08 -0.04 1.64 1.85 1sp3A1 LEU 8 HG 0.11 -0.06 -0.23 -0.04 1.64 1.42 1sp3A1 LEU 8 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1sp3A1 LEU 8 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1sp3A1 LYS 9 H 0.03 0.24 -0.31 -0.55 8.42 7.81 1sp3A1 LYS 9 HA 0.01 0.10 0.47 -0.75 4.32 4.15 1sp3A1 LYS 9 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 1sp3A1 LYS 9 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.67 1sp3A1 LYS 9 HG2 0.02 0.05 -0.13 -0.04 1.46 1.36 1sp3A1 LYS 9 HG3 0.00 0.04 -0.01 -0.04 1.46 1.46 1sp3A1 LYS 9 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1sp3A1 LYS 9 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1sp3A1 LYS 9 HE2 0.03 0.12 -0.01 -0.04 2.99 3.08 1sp3A1 LYS 9 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1sp3A1 GLY 10 H -0.27 0.07 -0.29 -0.55 8.43 7.40 1sp3A1 GLY 10 HA2 -1.17 0.08 0.11 -0.51 4.01 2.51 1sp3A1 GLY 10 HA3 -1.18 -0.13 0.24 -0.51 4.01 2.43 1sp3A1 PRO 11 HA -0.23 -0.01 0.45 -0.51 4.44 4.13 1sp3A1 PRO 11 HB2 -0.11 0.00 -0.05 -0.04 2.28 2.09 1sp3A1 PRO 11 HB3 -0.07 0.01 0.00 -0.04 2.02 1.92 1sp3A1 PRO 11 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 1sp3A1 PRO 11 HG3 -0.07 0.02 0.09 -0.04 2.03 2.03 1sp3A1 PRO 11 HD2 -0.11 0.17 0.09 -0.04 3.68 3.79 1sp3A1 PRO 11 HD3 -0.11 0.13 -0.05 -0.04 3.65 3.57 1sp3A1 PHE 12 H -0.03 0.18 0.15 -0.55 8.34 8.08 1sp3A1 PHE 12 HA -0.01 0.18 0.80 -0.75 4.62 4.85 1sp3A1 PHE 12 HB2 0.00 -0.11 0.00 -0.04 3.15 3.01 1sp3A1 PHE 12 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 1sp3A1 PHE 12 HD2 0.00 -0.08 -0.24 -0.04 7.28 6.92 1sp3A1 PHE 12 HE2 0.00 0.18 -0.06 -0.04 7.38 7.46 1sp3A1 PHE 12 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 1sp3A1 THR 13 H 0.10 0.11 0.13 -0.55 8.28 8.07 1sp3A1 THR 13 HA 0.06 0.32 1.22 -0.75 4.39 5.24 1sp3A1 THR 13 HB 0.02 0.03 0.15 -0.04 4.32 4.48 1sp3A1 THR 13 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1sp3A1 THR 14 H 0.05 0.01 0.13 -0.55 8.28 7.92 1sp3A1 THR 14 HA -0.05 0.34 0.92 -0.75 4.39 4.84 1sp3A1 THR 14 HB -0.09 0.00 0.16 -0.04 4.32 4.35 1sp3A1 THR 14 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.10 1sp3A1 GLY 15 H -0.35 0.26 0.18 -0.55 8.43 7.96 1sp3A1 GLY 15 HA2 -0.30 0.08 0.47 -0.51 4.01 3.76 1sp3A1 GLY 15 HA3 -1.49 0.18 0.36 -0.51 4.01 2.55 1sp3A1 SER 16 H -0.29 0.11 -0.02 -0.55 8.46 7.72 1sp3A1 SER 16 HA 0.11 0.30 0.42 -0.75 4.49 4.56 1sp3A1 SER 16 HB2 0.01 -0.07 -0.08 -0.04 3.95 3.77 1sp3A1 SER 16 HB3 0.07 0.09 0.06 -0.04 3.93 4.10 1sp3A1 GLU 17 H -0.04 0.03 -0.37 -0.55 8.60 7.67 1sp3A1 GLU 17 HA 0.04 0.11 0.59 -0.75 4.29 4.28 1sp3A1 GLU 17 HB2 0.07 0.06 0.10 -0.04 2.09 2.28 1sp3A1 GLU 17 HB3 0.27 0.08 -0.13 -0.04 1.99 2.17 1sp3A1 GLU 17 HG2 0.09 0.10 0.06 -0.04 2.34 2.55 1sp3A1 GLU 17 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1sp3A1 VAL 18 H -0.17 0.35 -0.15 -0.55 8.24 7.72 1sp3A1 VAL 18 HA -0.92 0.09 0.70 -0.75 4.13 3.25 1sp3A1 VAL 18 HB -0.19 0.18 0.20 -0.04 2.12 2.26 1sp3A1 VAL 18 HG13 -0.36 -0.01 -0.08 -0.04 0.97 0.47 1sp3A1 VAL 18 HG23 -0.61 0.02 -0.02 -0.04 0.95 0.30 1sp3A1 THR 19 H -0.03 0.39 -0.02 -0.55 8.28 8.07 1sp3A1 THR 19 HA -0.04 -0.05 0.16 -0.75 4.39 3.70 1sp3A1 THR 19 HB 0.08 0.18 0.20 -0.04 4.32 4.73 1sp3A1 THR 19 HG23 -0.03 -0.05 -0.09 -0.04 1.22 1.01 1sp3A1 THR 20 H -0.01 0.69 -0.07 -0.55 8.28 8.35 1sp3A1 THR 20 HA -0.01 0.02 0.59 -0.75 4.39 4.24 1sp3A1 THR 20 HB 0.01 -0.07 0.12 -0.04 4.32 4.33 1sp3A1 THR 20 HG23 0.02 -0.03 0.14 -0.04 1.22 1.31 1sp3A1 GLN 21 H -0.02 0.36 -0.41 -0.55 8.47 7.85 1sp3A1 GLN 21 HA 0.03 0.05 0.62 -0.75 4.36 4.31 1sp3A1 GLN 21 HB2 -0.08 0.19 0.20 -0.04 2.15 2.42 1sp3A1 GLN 21 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1sp3A1 GLN 21 HG2 0.24 0.13 0.10 -0.04 2.40 2.82 1sp3A1 GLN 21 HG3 0.39 -0.03 0.06 -0.04 2.39 2.77 1sp3A1 GLN 21 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.94 1sp3A1 GLN 21 HE22 0.11 -0.01 -0.05 -0.04 7.69 7.70 1sp3A1 CYS 22 H -0.06 0.41 -0.01 -0.55 8.50 8.30 1sp3A1 CYS 22 HA 0.04 0.02 0.30 -0.75 4.58 4.18 1sp3A1 CYS 22 HB2 -0.03 0.11 0.06 -0.04 2.97 3.07 1sp3A1 CYS 22 HB3 0.03 -0.05 0.00 -0.04 2.97 2.91 1sp3A1 LEU 23 H -0.02 0.63 -0.31 -0.55 8.37 8.13 1sp3A1 LEU 23 HA -0.01 -0.15 0.28 -0.75 4.35 3.72 1sp3A1 LEU 23 HB2 -0.02 0.20 -0.02 -0.04 1.64 1.76 1sp3A1 LEU 23 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.51 1sp3A1 LEU 23 HG -0.03 0.26 -0.04 -0.04 1.64 1.78 1sp3A1 LEU 23 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.60 1sp3A1 LEU 23 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1sp3A1 THR 24 H -0.01 0.83 -0.19 -0.55 8.28 8.35 1sp3A1 THR 24 HA -0.02 -0.01 0.54 -0.75 4.39 4.15 1sp3A1 THR 24 HB -0.02 -0.07 0.12 -0.04 4.32 4.32 1sp3A1 THR 24 HG23 0.00 0.02 0.11 -0.04 1.22 1.31 1sp3A1 CYS 25 H -0.09 0.33 -0.30 -0.55 8.50 7.89 1sp3A1 CYS 25 HA -0.13 0.20 0.96 -0.75 4.58 4.86 1sp3A1 CYS 25 HB2 -0.40 0.06 0.02 -0.04 2.97 2.60 1sp3A1 CYS 25 HB3 -0.37 -0.04 0.06 -0.04 2.97 2.59 1sp3A1 HIS 26 H -0.04 0.45 0.22 -0.55 8.41 8.50 1sp3A1 HIS 26 HA -0.02 0.18 0.98 -0.75 4.63 5.01 1sp3A1 HIS 26 HB2 -0.06 0.09 -0.03 -0.04 3.26 3.23 1sp3A1 HIS 26 HB3 -0.05 -0.13 0.15 -0.04 3.20 3.12 1sp3A1 HIS 26 HD2 -0.03 0.00 -0.00 -0.04 6.97 6.90 1sp3A1 HIS 26 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1sp3A1 GLU 27 H -0.02 0.33 -0.11 -0.55 8.60 8.26 1sp3A1 GLU 27 HA -0.04 0.04 0.58 -0.75 4.29 4.12 1sp3A1 GLU 27 HB2 -0.03 0.21 0.12 -0.04 2.09 2.36 1sp3A1 GLU 27 HB3 -0.02 -0.00 -0.00 -0.04 1.99 1.92 1sp3A1 GLU 27 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.20 1sp3A1 GLU 27 HG3 -0.04 -0.02 0.09 -0.04 2.34 2.33 1sp3A1 GLU 28 H 0.01 0.16 -0.26 -0.55 8.60 7.96 1sp3A1 GLU 28 HA -0.01 0.10 0.42 -0.75 4.29 4.04 1sp3A1 GLU 28 HB2 0.02 0.04 0.08 -0.04 2.09 2.18 1sp3A1 GLU 28 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 1sp3A1 GLU 28 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1sp3A1 GLU 28 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1sp3A1 GLN 29 H 0.03 0.13 -0.16 -0.55 8.47 7.93 1sp3A1 GLN 29 HA -0.02 0.03 0.34 -0.75 4.36 3.95 1sp3A1 GLN 29 HB2 -0.04 0.17 0.14 -0.04 2.15 2.37 1sp3A1 GLN 29 HB3 -0.24 0.02 -0.05 -0.04 2.02 1.71 1sp3A1 GLN 29 HG2 -0.08 0.05 0.01 -0.04 2.40 2.34 1sp3A1 GLN 29 HG3 0.17 -0.02 0.00 -0.04 2.39 2.50 1sp3A1 GLN 29 HE21 0.10 0.03 0.01 -0.04 6.97 7.07 1sp3A1 GLN 29 HE22 0.09 -0.00 -0.01 -0.04 7.69 7.72 1sp3A1 ALA 30 H -0.11 0.42 -0.21 -0.55 8.40 7.95 1sp3A1 ALA 30 HA -0.28 0.03 0.41 -0.75 4.34 3.75 1sp3A1 ALA 30 HB3 -0.17 0.02 0.07 -0.04 1.41 1.29 1sp3A1 THR 31 H -0.10 0.55 -0.09 -0.55 8.28 8.09 1sp3A1 THR 31 HA -0.12 0.01 0.33 -0.75 4.39 3.85 1sp3A1 THR 31 HB -0.04 0.11 0.18 -0.04 4.32 4.53 1sp3A1 THR 31 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1sp3A1 ASP 32 H -0.06 0.65 -0.13 -0.55 8.40 8.31 1sp3A1 ASP 32 HA 0.01 0.01 0.45 -0.75 4.63 4.34 1sp3A1 ASP 32 HB2 0.02 -0.00 0.04 -0.04 2.71 2.73 1sp3A1 ASP 32 HB3 0.08 0.28 -0.06 -0.04 2.70 2.96 1sp3A1 MET 33 H -0.17 0.56 -0.15 -0.55 8.47 8.17 1sp3A1 MET 33 HA 0.05 0.08 0.40 -0.75 4.52 4.30 1sp3A1 MET 33 HB2 -0.40 0.18 0.15 -0.04 2.15 2.04 1sp3A1 MET 33 HB3 -0.26 0.03 0.06 -0.04 2.03 1.82 1sp3A1 MET 33 HG2 0.04 0.02 0.07 -0.04 2.63 2.73 1sp3A1 MET 33 HG3 -0.20 -0.05 -0.02 -0.04 2.56 2.26 1sp3A1 MET 33 HE3 -0.22 0.04 -0.19 -0.04 2.10 1.68 1sp3A1 MET 34 H -0.20 0.54 -0.28 -0.55 8.47 7.98 1sp3A1 MET 34 HA -0.29 -0.02 0.25 -0.75 4.52 3.71 1sp3A1 MET 34 HB2 -0.24 0.11 0.08 -0.04 2.15 2.05 1sp3A1 MET 34 HB3 -0.30 -0.00 0.06 -0.04 2.03 1.75 1sp3A1 MET 34 HG2 -2.23 -0.04 -0.07 -0.04 2.63 0.25 1sp3A1 MET 34 HG3 -0.77 0.05 0.02 -0.04 2.56 1.81 1sp3A1 MET 34 HE3 -0.18 0.09 -0.51 -0.04 2.10 1.45 1sp3A1 LYS 35 H 0.03 0.34 -0.58 -0.55 8.42 7.65 1sp3A1 LYS 35 HA 0.11 0.07 0.65 -0.75 4.32 4.39 1sp3A1 LYS 35 HB2 0.06 0.16 0.07 -0.04 1.87 2.12 1sp3A1 LYS 35 HB3 0.06 -0.10 0.16 -0.04 1.79 1.86 1sp3A1 LYS 35 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 1sp3A1 LYS 35 HG3 0.02 0.25 0.09 -0.04 1.46 1.78 1sp3A1 LYS 35 HD2 0.03 0.04 0.05 -0.04 1.69 1.77 1sp3A1 LYS 35 HD3 0.03 -0.06 0.03 -0.04 1.68 1.63 1sp3A1 LYS 35 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1sp3A1 LYS 35 HE3 0.01 0.05 -0.09 -0.04 2.99 2.92 1sp3A1 THR 36 H 0.20 0.64 -0.21 -0.55 8.28 8.36 1sp3A1 THR 36 HA 0.13 0.29 0.95 -0.75 4.39 5.01 1sp3A1 THR 36 HB 0.17 -0.15 0.25 -0.04 4.32 4.55 1sp3A1 THR 36 HG23 0.13 0.11 0.06 -0.04 1.22 1.48 1sp3A1 SER 37 H 0.13 0.21 0.23 -0.55 8.46 8.47 1sp3A1 SER 37 HA 0.19 0.01 0.44 -0.75 4.49 4.37 1sp3A1 SER 37 HB2 0.10 -0.11 0.03 -0.04 3.95 3.92 1sp3A1 SER 37 HB3 0.08 0.13 0.15 -0.04 3.93 4.25 1sp3A1 HIS 38 H 0.26 0.12 -0.22 -0.55 8.41 8.02 1sp3A1 HIS 38 HA 0.38 0.08 0.46 -0.75 4.63 4.79 1sp3A1 HIS 38 HB2 0.20 0.03 0.09 -0.04 3.26 3.54 1sp3A1 HIS 38 HB3 0.20 0.02 -0.01 -0.04 3.20 3.36 1sp3A1 HIS 38 HD2 0.22 0.03 0.04 -0.04 6.97 7.22 1sp3A1 HIS 38 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 1sp3A1 TRP 39 H 0.49 0.33 -0.28 -0.55 7.97 7.96 1sp3A1 TRP 39 HA 0.11 0.09 0.77 -0.75 4.62 4.84 1sp3A1 TRP 39 HB2 0.10 -0.04 -0.08 -0.04 3.23 3.17 1sp3A1 TRP 39 HB3 0.15 0.19 0.14 -0.04 3.23 3.67 1sp3A1 TRP 39 HD1 0.15 0.31 0.05 -0.04 7.22 7.68 1sp3A1 TRP 39 HE1 0.23 0.42 0.08 -0.04 10.20 10.89 1sp3A1 TRP 39 HE3 -0.13 0.08 -0.08 -0.04 7.59 7.42 1sp3A1 TRP 39 HZ2 0.01 -0.04 -0.17 -0.04 7.44 7.19 1sp3A1 TRP 39 HZ3 -0.06 0.02 0.04 -0.04 7.13 7.09 1sp3A1 TRP 39 HH2 0.24 -0.06 -0.26 -0.04 7.19 7.07 1sp3A1 THR 40 H 0.32 0.48 0.12 -0.55 8.28 8.66 1sp3A1 THR 40 HA -0.35 0.12 0.54 -0.75 4.39 3.95 1sp3A1 THR 40 HB -0.17 -0.04 0.01 -0.04 4.32 4.08 1sp3A1 THR 40 HG23 0.17 0.05 -0.03 -0.04 1.22 1.36 1sp3A1 TRP 41 H 0.47 0.55 -0.12 -0.55 7.97 8.32 1sp3A1 TRP 41 HA 0.10 0.06 0.31 -0.75 4.62 4.33 1sp3A1 TRP 41 HB2 0.37 0.23 -0.26 -0.04 3.23 3.52 1sp3A1 TRP 41 HB3 0.16 -0.31 0.21 -0.04 3.23 3.26 1sp3A1 TRP 41 HD1 0.21 0.28 -0.01 -0.04 7.22 7.66 1sp3A1 TRP 41 HE1 0.22 0.07 0.09 -0.04 10.20 10.53 1sp3A1 TRP 41 HE3 -0.29 -0.04 -0.14 -0.04 7.59 7.08 1sp3A1 TRP 41 HZ2 0.03 0.29 -0.55 -0.04 7.44 7.17 1sp3A1 TRP 41 HZ3 -0.67 -0.07 -0.18 -0.04 7.13 6.17 1sp3A1 TRP 41 HH2 -0.26 0.11 -0.47 -0.04 7.19 6.52 1sp3A1 GLU 42 H 0.16 0.12 -0.24 -0.55 8.60 8.09 1sp3A1 GLU 42 HA 0.08 0.32 1.09 -0.75 4.29 5.02 1sp3A1 GLU 42 HB2 0.01 -0.04 -0.09 -0.04 2.09 1.93 1sp3A1 GLU 42 HB3 0.01 -0.00 -0.11 -0.04 1.99 1.85 1sp3A1 GLU 42 HG2 0.05 0.10 -0.15 -0.04 2.34 2.30 1sp3A1 GLU 42 HG3 -0.06 0.21 -0.33 -0.04 2.34 2.12 1sp3A1 LEU 43 H 0.04 0.41 -0.33 -0.55 8.37 7.95 1sp3A1 LEU 43 HA 0.04 0.17 0.75 -0.75 4.35 4.56 1sp3A1 LEU 43 HB2 0.03 -0.16 -0.10 -0.04 1.64 1.37 1sp3A1 LEU 43 HB3 0.03 0.18 -0.17 -0.04 1.64 1.64 1sp3A1 LEU 43 HG 0.04 -0.05 -0.29 -0.04 1.64 1.30 1sp3A1 LEU 43 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1sp3A1 LEU 43 HD23 0.04 0.03 0.08 -0.04 0.89 1.00 1sp3A1 GLU 44 H 0.03 0.15 0.13 -0.55 8.60 8.37 1sp3A1 GLU 44 HA 0.01 0.25 1.02 -0.75 4.29 4.82 1sp3A1 GLU 44 HB2 0.01 -0.01 0.06 -0.04 2.09 2.12 1sp3A1 GLU 44 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 1sp3A1 GLU 44 HG2 0.01 -0.04 -0.23 -0.04 2.34 2.05 1sp3A1 GLU 44 HG3 0.01 0.11 -0.00 -0.04 2.34 2.42 1sp3A1 GLN 45 H 0.01 0.66 0.35 -0.55 8.47 8.94 1sp3A1 GLN 45 HA 0.02 0.18 0.91 -0.75 4.36 4.71 1sp3A1 GLN 45 HB2 0.02 -0.04 -0.30 -0.04 2.15 1.79 1sp3A1 GLN 45 HB3 0.01 -0.07 -0.03 -0.04 2.02 1.89 1sp3A1 GLN 45 HG2 0.02 0.02 -0.33 -0.04 2.40 2.07 1sp3A1 GLN 45 HG3 0.03 0.25 -0.05 -0.04 2.39 2.58 1sp3A1 GLN 45 HE21 0.02 -0.03 -0.16 -0.04 6.97 6.76 1sp3A1 GLN 45 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 1sp3A1 LYS 46 H 0.01 0.28 0.17 -0.55 8.42 8.33 1sp3A1 LYS 46 HA 0.00 0.06 0.73 -0.75 4.32 4.36 1sp3A1 LYS 46 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 1sp3A1 LYS 46 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 1sp3A1 LYS 46 HG2 -0.00 0.06 -0.11 -0.04 1.46 1.37 1sp3A1 LYS 46 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 1sp3A1 LYS 46 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 1sp3A1 LYS 46 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1sp3A1 LYS 46 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1sp3A1 LYS 46 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1sp3A1 LEU 47 H -0.00 0.37 0.40 -0.55 8.37 8.59 1sp3A1 LEU 47 HA 0.00 0.29 0.84 -0.75 4.35 4.72 1sp3A1 LEU 47 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 1sp3A1 LEU 47 HB3 -0.01 -0.07 0.20 -0.04 1.64 1.72 1sp3A1 LEU 47 HG -0.01 0.05 0.04 -0.04 1.64 1.69 1sp3A1 LEU 47 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1sp3A1 LEU 47 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1sp3A1 PRO 48 HA -0.01 0.06 0.24 -0.51 4.44 4.22 1sp3A1 PRO 48 HB2 -0.01 0.00 0.08 -0.04 2.28 2.32 1sp3A1 PRO 48 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1sp3A1 PRO 48 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 1sp3A1 PRO 48 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 1sp3A1 PRO 48 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 1sp3A1 PRO 48 HD3 0.01 0.30 0.18 -0.04 3.65 4.09 1sp3A1 ASP 49 H -0.01 0.02 -0.38 -0.55 8.40 7.48 1sp3A1 ASP 49 HA -0.01 0.19 0.62 -0.75 4.63 4.68 1sp3A1 ASP 49 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 1sp3A1 ASP 49 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.56 1sp3A1 ARG 50 H -0.01 0.38 -0.07 -0.55 8.46 8.20 1sp3A1 ARG 50 HA -0.01 0.06 0.53 -0.75 4.34 4.16 1sp3A1 ARG 50 HB2 -0.02 0.09 -0.00 -0.04 1.90 1.92 1sp3A1 ARG 50 HB3 -0.02 0.13 0.00 -0.04 1.80 1.87 1sp3A1 ARG 50 HG2 -0.02 -0.14 -0.30 -0.04 1.67 1.16 1sp3A1 ARG 50 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.45 1sp3A1 ARG 50 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.09 1sp3A1 ARG 50 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.09 1sp3A1 THR 51 H -0.01 0.15 0.16 -0.55 8.28 8.03 1sp3A1 THR 51 HA -0.00 0.20 1.06 -0.75 4.39 4.89 1sp3A1 THR 51 HB -0.00 -0.02 0.13 -0.04 4.32 4.38 1sp3A1 THR 51 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 1sp3A1 VAL 52 H -0.00 0.67 0.36 -0.55 8.24 8.72 1sp3A1 VAL 52 HA -0.01 0.22 1.02 -0.75 4.13 4.61 1sp3A1 VAL 52 HB -0.01 0.07 -0.02 -0.04 2.12 2.12 1sp3A1 VAL 52 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.72 1sp3A1 VAL 52 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1sp3A1 VAL 53 H -0.00 0.20 0.14 -0.55 8.24 8.02 1sp3A1 VAL 53 HA 0.01 0.16 0.89 -0.75 4.13 4.44 1sp3A1 VAL 53 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1sp3A1 VAL 53 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1sp3A1 VAL 53 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1sp3A1 ARG 54 H 0.02 0.54 0.10 -0.55 8.46 8.56 1sp3A1 ARG 54 HA 0.02 0.22 0.75 -0.75 4.34 4.57 1sp3A1 ARG 54 HB2 0.01 -0.02 -0.09 -0.04 1.90 1.76 1sp3A1 ARG 54 HB3 0.02 -0.12 0.09 -0.04 1.80 1.74 1sp3A1 ARG 54 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 1sp3A1 ARG 54 HG3 0.01 0.12 -0.02 -0.04 1.67 1.74 1sp3A1 ARG 54 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1sp3A1 ARG 54 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1sp3A1 GLY 55 H 0.02 0.12 0.04 -0.55 8.43 8.06 1sp3A1 GLY 55 HA2 0.01 0.03 0.23 -0.51 4.01 3.78 1sp3A1 GLY 55 HA3 0.05 0.08 0.57 -0.51 4.01 4.20 1sp3A1 LYS 56 H -0.09 0.11 0.03 -0.55 8.42 7.92 1sp3A1 LYS 56 HA -0.13 0.04 0.26 -0.75 4.32 3.74 1sp3A1 LYS 56 HB2 -0.54 -0.00 0.07 -0.04 1.87 1.36 1sp3A1 LYS 56 HB3 -0.74 0.02 0.07 -0.04 1.79 1.10 1sp3A1 LYS 56 HG2 -0.71 -0.00 -0.25 -0.04 1.46 0.46 1sp3A1 LYS 56 HG3 -0.39 -0.03 0.00 -0.04 1.46 1.00 1sp3A1 LYS 56 HD2 -0.72 -0.00 -0.04 -0.04 1.69 0.89 1sp3A1 LYS 56 HD3 -2.26 0.06 -0.07 -0.04 1.68 -0.63 1sp3A1 LYS 56 HE2 -0.84 -0.04 -0.12 -0.04 2.99 1.95 1sp3A1 LYS 56 HE3 -0.40 -0.06 -0.08 -0.04 2.99 2.40 1sp3A1 LYS 57 H 0.20 0.64 -0.04 -0.55 8.42 8.67 1sp3A1 LYS 57 HA 0.36 -0.05 0.37 -0.75 4.32 4.24 1sp3A1 LYS 57 HB2 0.38 0.15 0.10 -0.04 1.87 2.46 1sp3A1 LYS 57 HB3 0.16 0.03 -0.04 -0.04 1.79 1.91 1sp3A1 LYS 57 HG2 0.24 -0.08 -0.06 -0.04 1.46 1.52 1sp3A1 LYS 57 HG3 0.63 -0.06 0.02 -0.04 1.46 2.01 1sp3A1 LYS 57 HD2 -0.09 0.21 -0.03 -0.04 1.69 1.74 1sp3A1 LYS 57 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 1sp3A1 LYS 57 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.93 1sp3A1 LYS 57 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1sp3A1 ASN 58 H 0.07 0.32 -0.46 -0.55 8.53 7.91 1sp3A1 ASN 58 HA 0.06 0.07 0.84 -0.75 4.76 4.98 1sp3A1 ASN 58 HB2 0.03 0.07 0.07 -0.04 2.88 3.01 1sp3A1 ASN 58 HB3 0.02 -0.08 0.25 -0.04 2.79 2.94 1sp3A1 ASN 58 HD21 0.03 -0.09 -0.08 -0.04 7.03 6.84 1sp3A1 ASN 58 HD22 0.03 0.30 -0.13 -0.04 7.74 7.90 1sp3A1 SER 59 H 0.02 0.38 -0.22 -0.55 8.46 8.09 1sp3A1 SER 59 HA 0.02 0.16 0.82 -0.75 4.49 4.74 1sp3A1 SER 59 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.86 1sp3A1 SER 59 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 1sp3A1 ILE 60 H 0.05 0.27 0.22 -0.55 8.25 8.24 1sp3A1 ILE 60 HA 0.01 0.41 0.95 -0.75 4.18 4.80 1sp3A1 ILE 60 HB 0.19 0.06 0.06 -0.04 1.89 2.16 1sp3A1 ILE 60 HG12 0.05 0.08 -0.12 -0.04 1.49 1.45 1sp3A1 ILE 60 HG13 0.08 -0.04 -0.36 -0.04 1.21 0.84 1sp3A1 ILE 60 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1sp3A1 ILE 60 HD13 0.22 -0.03 -0.23 -0.04 0.88 0.81 1sp3A1 ASN 61 H 0.00 0.46 0.25 -0.55 8.53 8.69 1sp3A1 ASN 61 HA 0.03 0.23 0.73 -0.75 4.76 5.00 1sp3A1 ASN 61 HB2 0.39 -0.03 0.08 -0.04 2.88 3.27 1sp3A1 ASN 61 HB3 0.18 0.10 -0.17 -0.04 2.79 2.86 1sp3A1 ASN 61 HD21 0.15 -0.04 -0.09 -0.04 7.03 7.01 1sp3A1 ASN 61 HD22 0.22 0.11 -0.11 -0.04 7.74 7.92 1sp3A1 ASN 62 H 0.16 0.18 -0.02 -0.55 8.53 8.30 1sp3A1 ASN 62 HA -0.10 0.28 0.85 -0.75 4.76 5.04 1sp3A1 ASN 62 HB2 -0.07 0.03 0.02 -0.04 2.88 2.81 1sp3A1 ASN 62 HB3 -0.13 0.01 -0.13 -0.04 2.79 2.50 1sp3A1 ASN 62 HD21 0.00 0.33 -0.23 -0.04 7.03 7.09 1sp3A1 ASN 62 HD22 -0.08 -0.08 -0.39 -0.04 7.74 7.15 1sp3A1 PHE 63 H 0.20 -0.09 -0.44 -0.55 8.34 7.45 1sp3A1 PHE 63 HA -0.13 0.24 0.70 -0.75 4.62 4.67 1sp3A1 PHE 63 HB2 0.05 -0.08 0.08 -0.04 3.15 3.16 1sp3A1 PHE 63 HB3 0.14 0.05 0.13 -0.04 3.06 3.34 1sp3A1 PHE 63 HD2 0.28 -0.05 -0.07 -0.04 7.28 7.40 1sp3A1 PHE 63 HE2 -0.62 -0.01 -0.09 -0.04 7.38 6.62 1sp3A1 PHE 63 HZ -0.79 0.17 -0.03 -0.04 7.32 6.63 1sp3A1 CYS 64 H 0.24 0.15 0.02 -0.55 8.50 8.36 1sp3A1 CYS 64 HA 0.27 0.19 0.45 -0.75 4.58 4.73 1sp3A1 CYS 64 HB2 0.16 0.01 -0.02 -0.04 2.97 3.08 1sp3A1 CYS 64 HB3 0.17 0.01 0.06 -0.04 2.97 3.17 1sp3A1 VAL 65 H 0.05 -0.14 -0.49 -0.55 8.24 7.11 1sp3A1 VAL 65 HA -0.08 0.26 0.33 -0.75 4.13 3.90 1sp3A1 VAL 65 HB -0.19 0.22 0.32 -0.04 2.12 2.43 1sp3A1 VAL 65 HG13 -0.17 0.01 -0.01 -0.04 0.97 0.76 1sp3A1 VAL 65 HG23 -0.37 0.00 -0.24 -0.04 0.95 0.30 1sp3A1 ALA 66 H -0.06 0.57 0.08 -0.55 8.40 8.44 1sp3A1 ALA 66 HA -0.02 0.19 0.80 -0.75 4.34 4.55 1sp3A1 ALA 66 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 1sp3A1 ILE 67 H -0.02 0.29 0.14 -0.55 8.25 8.11 1sp3A1 ILE 67 HA -0.05 0.05 0.39 -0.75 4.18 3.82 1sp3A1 ILE 67 HB -0.00 0.17 0.14 -0.04 1.89 2.16 1sp3A1 ILE 67 HG12 0.07 0.00 -0.09 -0.04 1.49 1.43 1sp3A1 ILE 67 HG13 -0.06 -0.06 -0.04 -0.04 1.21 1.01 1sp3A1 ILE 67 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 1sp3A1 ILE 67 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.61 1sp3A1 SER 68 H 0.01 0.13 -0.11 -0.55 8.46 7.95 1sp3A1 SER 68 HA 0.04 -0.05 0.37 -0.75 4.49 4.09 1sp3A1 SER 68 HB2 0.04 0.09 -0.11 -0.04 3.95 3.93 1sp3A1 SER 68 HB3 0.07 0.03 0.12 -0.04 3.93 4.11 1sp3A1 SER 69 H 0.03 0.09 0.21 -0.55 8.46 8.25 1sp3A1 SER 69 HA 0.02 0.00 0.41 -0.75 4.49 4.17 1sp3A1 SER 69 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 1sp3A1 SER 69 HB3 -0.01 0.01 -0.10 -0.04 3.93 3.79 1sp3A1 ASN 70 H -0.03 0.53 -0.46 -0.55 8.53 8.03 1sp3A1 ASN 70 HA 0.09 0.17 1.06 -0.75 4.76 5.32 1sp3A1 ASN 70 HB2 -0.05 0.16 0.05 -0.04 2.88 3.00 1sp3A1 ASN 70 HB3 -0.03 -0.14 0.21 -0.04 2.79 2.79 1sp3A1 ASN 70 HD21 -0.12 0.25 0.14 -0.04 7.03 7.26 1sp3A1 ASN 70 HD22 -0.08 0.50 0.11 -0.04 7.74 8.23 1sp3A1 GLU 71 H -0.05 0.04 -0.03 -0.55 8.60 8.02 1sp3A1 GLU 71 HA -0.24 0.02 0.14 -0.75 4.29 3.45 1sp3A1 GLU 71 HB2 -0.11 0.18 -0.25 -0.04 2.09 1.87 1sp3A1 GLU 71 HB3 -0.53 0.12 -0.23 -0.04 1.99 1.30 1sp3A1 GLU 71 HG2 -0.37 0.03 -0.22 -0.04 2.34 1.73 1sp3A1 GLU 71 HG3 -0.25 0.09 -0.13 -0.04 2.34 2.02 1sp3A1 PRO 72 HA -0.12 -0.01 0.43 -0.51 4.44 4.24 1sp3A1 PRO 72 HB2 -0.14 0.03 -0.04 -0.04 2.28 2.09 1sp3A1 PRO 72 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 1sp3A1 PRO 72 HG2 0.21 0.03 0.02 -0.04 2.03 2.24 1sp3A1 PRO 72 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1sp3A1 PRO 72 HD2 0.06 0.08 -0.36 -0.04 3.68 3.41 1sp3A1 PRO 72 HD3 -0.00 0.27 0.11 -0.04 3.65 3.98 1sp3A1 ARG 73 H -0.49 0.35 -0.09 -0.55 8.46 7.68 1sp3A1 ARG 73 HA -0.26 0.26 0.94 -0.75 4.34 4.52 1sp3A1 ARG 73 HB2 -0.81 -0.10 0.16 -0.04 1.90 1.10 1sp3A1 ARG 73 HB3 -0.11 0.04 0.05 -0.04 1.80 1.74 1sp3A1 ARG 73 HG2 -0.04 0.20 0.19 -0.04 1.67 1.97 1sp3A1 ARG 73 HG3 -0.08 -0.09 0.07 -0.04 1.67 1.54 1sp3A1 ARG 73 HD2 0.67 -0.07 0.00 -0.04 3.22 3.78 1sp3A1 ARG 73 HD3 0.27 0.04 -0.03 -0.04 3.22 3.46 1sp3A1 CYS 74 H -0.15 0.28 -0.13 -0.55 8.50 7.95 1sp3A1 CYS 74 HA 0.00 0.16 0.42 -0.75 4.58 4.41 1sp3A1 CYS 74 HB2 -0.04 0.00 -0.02 -0.04 2.97 2.87 1sp3A1 CYS 74 HB3 -0.01 -0.01 -0.01 -0.04 2.97 2.90 1sp3A1 THR 75 H -0.17 0.61 -0.01 -0.55 8.28 8.16 1sp3A1 THR 75 HA 0.03 0.13 0.35 -0.75 4.39 4.14 1sp3A1 THR 75 HB -0.40 -0.06 0.05 -0.04 4.32 3.87 1sp3A1 THR 75 HG23 -1.37 -0.01 -0.05 -0.04 1.22 -0.25 1sp3A1 SER 76 H -0.03 0.29 -0.58 -0.55 8.46 7.59 1sp3A1 SER 76 HA 0.01 -0.05 0.51 -0.75 4.49 4.20 1sp3A1 SER 76 HB2 -0.00 0.02 -0.23 -0.04 3.95 3.69 1sp3A1 SER 76 HB3 -0.02 0.00 -0.15 -0.04 3.93 3.72 1sp3A1 CYS 77 H 0.13 0.42 -0.28 -0.55 8.50 8.22 1sp3A1 CYS 77 HA 0.11 0.18 0.56 -0.75 4.58 4.67 1sp3A1 CYS 77 HB2 0.10 0.08 0.11 -0.04 2.97 3.23 1sp3A1 CYS 77 HB3 0.07 -0.06 0.18 -0.04 2.97 3.12 1sp3A1 HIS 78 H 0.16 0.45 -0.28 -0.55 8.41 8.20 1sp3A1 HIS 78 HA 0.28 0.18 0.86 -0.75 4.63 5.20 1sp3A1 HIS 78 HB2 -1.05 -0.05 0.03 -0.04 3.26 2.14 1sp3A1 HIS 78 HB3 -0.35 0.11 0.13 -0.04 3.20 3.05 1sp3A1 HIS 78 HD2 -1.16 0.03 -0.01 -0.04 6.97 5.79 1sp3A1 HIS 78 HE1 -1.27 -0.05 -0.13 -0.04 7.75 6.26 1sp3A1 ALA 79 H -0.10 0.33 0.09 -0.55 8.40 8.17 1sp3A1 ALA 79 HA -0.07 0.06 0.49 -0.75 4.34 4.07 1sp3A1 ALA 79 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1sp3A1 GLY 80 H -0.24 0.82 -0.41 -0.55 8.43 8.06 1sp3A1 GLY 80 HA2 0.11 0.16 0.81 -0.51 4.01 4.58 1sp3A1 GLY 80 HA3 0.04 -0.01 0.17 -0.51 4.01 3.70 1sp3A1 TYR 81 H 0.31 0.50 0.19 -0.55 8.29 8.75 1sp3A1 TYR 81 HA 0.10 0.23 0.98 -0.75 4.56 5.12 1sp3A1 TYR 81 HB2 0.16 -0.01 0.13 -0.04 3.06 3.30 1sp3A1 TYR 81 HB3 0.11 -0.08 -0.04 -0.04 2.98 2.92 1sp3A1 TYR 81 HD2 0.09 0.14 -0.28 -0.04 7.15 7.07 1sp3A1 TYR 81 HE2 0.11 0.10 -0.10 -0.04 6.85 6.92 1sp3A1 GLY 82 H 0.14 0.83 0.27 -0.55 8.43 9.12 1sp3A1 GLY 82 HA2 0.14 -0.02 0.31 -0.51 4.01 3.93 1sp3A1 GLY 82 HA3 0.26 0.10 0.75 -0.51 4.01 4.61 1sp3A1 TRP 83 H -0.18 0.22 -0.16 -0.55 7.97 7.30 1sp3A1 TRP 83 HA -0.53 -0.03 0.61 -0.75 4.62 3.92 1sp3A1 TRP 83 HB2 -2.35 0.03 -0.01 -0.04 3.23 0.86 1sp3A1 TRP 83 HB3 -0.95 0.03 0.08 -0.04 3.23 2.34 1sp3A1 TRP 83 HD1 -0.25 -0.13 -0.08 -0.04 7.22 6.73 1sp3A1 TRP 83 HE1 -0.05 -0.03 -0.18 -0.04 10.20 9.90 1sp3A1 TRP 83 HE3 -2.55 0.00 -0.08 -0.04 7.59 4.92 1sp3A1 TRP 83 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.41 1sp3A1 TRP 83 HZ3 -1.36 0.08 -0.18 -0.04 7.13 5.62 1sp3A1 TRP 83 HH2 0.16 0.02 -0.07 -0.04 7.19 7.26 1sp3A1 LYS 84 H 0.22 0.13 0.28 -0.55 8.42 8.50 1sp3A1 LYS 84 HA -0.03 0.13 0.75 -0.75 4.32 4.42 1sp3A1 LYS 84 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1sp3A1 LYS 84 HB3 0.05 0.02 -0.15 -0.04 1.79 1.68 1sp3A1 LYS 84 HG2 0.12 0.19 0.08 -0.04 1.46 1.81 1sp3A1 LYS 84 HG3 0.10 -0.06 -0.13 -0.04 1.46 1.33 1sp3A1 LYS 84 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.66 1sp3A1 LYS 84 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1sp3A1 LYS 84 HE2 0.08 0.03 0.01 -0.04 2.99 3.06 1sp3A1 LYS 84 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1sp3A1 ASP 85 H 0.29 0.17 0.21 -0.55 8.40 8.52 1sp3A1 ASP 85 HA 0.15 0.11 0.42 -0.75 4.63 4.56 1sp3A1 ASP 85 HB2 0.10 -0.14 0.27 -0.04 2.71 2.90 1sp3A1 ASP 85 HB3 0.09 0.21 0.11 -0.04 2.70 3.07 1sp3A1 ASN 86 H 0.13 0.21 0.19 -0.55 8.53 8.52 1sp3A1 ASN 86 HA 0.21 0.17 0.52 -0.75 4.76 4.91 1sp3A1 ASN 86 HB2 0.11 0.06 0.20 -0.04 2.88 3.21 1sp3A1 ASN 86 HB3 0.12 0.04 0.20 -0.04 2.79 3.11 1sp3A1 ASN 86 HD21 0.04 0.00 -0.06 -0.04 7.03 6.98 1sp3A1 ASN 86 HD22 0.06 0.01 -0.00 -0.04 7.74 7.77 1sp3A1 THR 87 H 0.09 -0.00 -0.31 -0.55 8.28 7.51 1sp3A1 THR 87 HA 0.02 0.22 0.59 -0.75 4.39 4.47 1sp3A1 THR 87 HB 0.01 0.03 0.11 -0.04 4.32 4.42 1sp3A1 THR 87 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.19 1sp3A1 PHE 88 H 0.03 0.18 -0.29 -0.55 8.34 7.71 1sp3A1 PHE 88 HA -0.24 -0.03 0.23 -0.75 4.62 3.82 1sp3A1 PHE 88 HB2 -0.51 -0.06 0.15 -0.04 3.15 2.68 1sp3A1 PHE 88 HB3 -1.30 0.06 0.04 -0.04 3.06 1.83 1sp3A1 PHE 88 HD2 -1.90 0.02 -0.24 -0.04 7.28 5.13 1sp3A1 PHE 88 HE2 -0.82 0.13 -0.21 -0.04 7.38 6.43 1sp3A1 PHE 88 HZ -0.01 0.04 -0.11 -0.04 7.32 7.19 1sp3A1 ASP 89 H -0.85 0.11 0.14 -0.55 8.40 7.24 1sp3A1 ASP 89 HA -0.28 0.21 0.85 -0.75 4.63 4.66 1sp3A1 ASP 89 HB2 -0.24 0.11 0.16 -0.04 2.71 2.70 1sp3A1 ASP 89 HB3 -0.42 -0.02 0.27 -0.04 2.70 2.49 1sp3A1 PHE 90 H -0.04 0.34 0.02 -0.55 8.34 8.10 1sp3A1 PHE 90 HA 0.03 0.12 0.34 -0.75 4.62 4.36 1sp3A1 PHE 90 HB2 -0.07 -0.01 0.04 -0.04 3.15 3.08 1sp3A1 PHE 90 HB3 0.10 0.07 0.09 -0.04 3.06 3.27 1sp3A1 PHE 90 HD2 -0.69 0.05 -0.03 -0.04 7.28 6.56 1sp3A1 PHE 90 HE2 -0.96 0.09 -0.01 -0.04 7.38 6.45 1sp3A1 PHE 90 HZ -3.34 -0.04 -0.05 -0.04 7.32 3.85 1sp3A1 LYS 91 H 0.00 -0.01 -0.64 -0.55 8.42 7.22 1sp3A1 LYS 91 HA 0.14 0.28 0.82 -0.75 4.32 4.80 1sp3A1 LYS 91 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 1sp3A1 LYS 91 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 1sp3A1 LYS 91 HG2 0.08 -0.07 -0.17 -0.04 1.46 1.26 1sp3A1 LYS 91 HG3 0.04 -0.00 -0.05 -0.04 1.46 1.41 1sp3A1 LYS 91 HD2 0.16 0.13 -0.26 -0.04 1.69 1.68 1sp3A1 LYS 91 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 1sp3A1 LYS 91 HE2 0.07 0.05 0.03 -0.04 2.99 3.09 1sp3A1 LYS 91 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 1sp3A1 ASP 92 H -0.02 0.36 -0.11 -0.55 8.40 8.08 1sp3A1 ASP 92 HA -0.03 0.08 0.73 -0.75 4.63 4.65 1sp3A1 ASP 92 HB2 -0.10 -0.01 0.11 -0.04 2.71 2.67 1sp3A1 ASP 92 HB3 -0.09 0.12 0.20 -0.04 2.70 2.88 1sp3A1 LYS 93 H -0.06 0.25 0.19 -0.55 8.42 8.26 1sp3A1 LYS 93 HA -0.23 0.14 0.16 -0.75 4.32 3.63 1sp3A1 LYS 93 HB2 -0.07 -0.02 0.09 -0.04 1.87 1.84 1sp3A1 LYS 93 HB3 -0.12 -0.01 0.01 -0.04 1.79 1.63 1sp3A1 LYS 93 HG2 -0.15 -0.02 -0.06 -0.04 1.46 1.19 1sp3A1 LYS 93 HG3 -0.13 0.08 -0.07 -0.04 1.46 1.30 1sp3A1 LYS 93 HD2 -0.05 -0.01 0.08 -0.04 1.69 1.67 1sp3A1 LYS 93 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1sp3A1 LYS 93 HE2 -0.07 0.05 -0.00 -0.04 2.99 2.93 1sp3A1 LYS 93 HE3 -0.04 0.01 0.03 -0.04 2.99 2.96 1sp3A1 THR 94 H -0.02 0.07 -0.20 -0.55 8.28 7.58 1sp3A1 THR 94 HA -0.00 0.14 0.47 -0.75 4.39 4.24 1sp3A1 THR 94 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1sp3A1 THR 94 HG23 -0.01 0.00 0.01 -0.04 1.22 1.19 1sp3A1 LYS 95 H 0.06 0.48 -0.49 -0.55 8.42 7.91 1sp3A1 LYS 95 HA 0.33 0.09 0.83 -0.75 4.32 4.82 1sp3A1 LYS 95 HB2 0.41 0.22 0.06 -0.04 1.87 2.52 1sp3A1 LYS 95 HB3 0.55 -0.06 0.20 -0.04 1.79 2.44 1sp3A1 LYS 95 HG2 0.05 -0.09 -0.05 -0.04 1.46 1.33 1sp3A1 LYS 95 HG3 0.04 -0.01 0.05 -0.04 1.46 1.49 1sp3A1 LYS 95 HD2 0.26 0.16 0.07 -0.04 1.69 2.13 1sp3A1 LYS 95 HD3 0.18 -0.00 -0.34 -0.04 1.68 1.47 1sp3A1 LYS 95 HE2 0.05 -0.05 -0.08 -0.04 2.99 2.86 1sp3A1 LYS 95 HE3 0.05 0.02 -0.01 -0.04 2.99 3.02 1sp3A1 VAL 96 H -0.07 0.30 -0.23 -0.55 8.24 7.69 1sp3A1 VAL 96 HA -0.02 0.21 0.65 -0.75 4.13 4.22 1sp3A1 VAL 96 HB -0.24 -0.05 0.01 -0.04 2.12 1.81 1sp3A1 VAL 96 HG13 -0.25 0.00 -0.18 -0.04 0.97 0.50 1sp3A1 VAL 96 HG23 -0.97 0.01 -0.03 -0.04 0.95 -0.08 1sp3A1 ASP 97 H -0.15 0.79 -0.07 -0.55 8.40 8.42 1sp3A1 ASP 97 HA -0.42 0.03 0.72 -0.75 4.63 4.21 1sp3A1 ASP 97 HB2 -0.76 0.13 -0.27 -0.04 2.71 1.77 1sp3A1 ASP 97 HB3 -0.21 -0.01 -0.10 -0.04 2.70 2.34 1sp3A1 CYS 98 H -0.06 0.22 -0.01 -0.55 8.50 8.09 1sp3A1 CYS 98 HA -0.05 0.21 0.60 -0.75 4.58 4.59 1sp3A1 CYS 98 HB2 -0.08 -0.02 -0.06 -0.04 2.97 2.76 1sp3A1 CYS 98 HB3 -0.07 0.04 -0.01 -0.04 2.97 2.88 1sp3A1 LEU 99 H -0.16 0.05 -0.11 -0.55 8.37 7.60 1sp3A1 LEU 99 HA -0.21 0.16 0.43 -0.75 4.35 3.99 1sp3A1 LEU 99 HB2 -1.12 0.04 -0.05 -0.04 1.64 0.48 1sp3A1 LEU 99 HB3 -0.87 -0.00 -0.07 -0.04 1.64 0.66 1sp3A1 LEU 99 HG -0.17 -0.10 -0.04 -0.04 1.64 1.29 1sp3A1 LEU 99 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.73 1sp3A1 LEU 99 HD23 -0.19 0.03 -0.19 -0.04 0.89 0.50 1sp3A1 ILE 100 H -0.14 0.12 -0.29 -0.55 8.25 7.39 1sp3A1 ILE 100 HA 0.16 0.09 0.27 -0.75 4.18 3.95 1sp3A1 ILE 100 HB 0.32 -0.02 -0.01 -0.04 1.89 2.13 1sp3A1 ILE 100 HG12 0.08 0.07 -0.12 -0.04 1.49 1.47 1sp3A1 ILE 100 HG13 0.06 0.07 -0.09 -0.04 1.21 1.20 1sp3A1 ILE 100 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.81 1sp3A1 ILE 100 HD13 0.18 0.00 -0.04 -0.04 0.88 0.99 1sp3A1 CYS 101 H -0.13 0.12 -0.36 -0.55 8.50 7.59 1sp3A1 CYS 101 HA -0.14 0.19 0.63 -0.75 4.58 4.50 1sp3A1 CYS 101 HB2 -0.43 0.04 -0.05 -0.04 2.97 2.48 1sp3A1 CYS 101 HB3 -0.39 -0.03 0.02 -0.04 2.97 2.53 1sp3A1 HIS 102 H -0.08 0.04 -0.36 -0.55 8.41 7.46 1sp3A1 HIS 102 HA -0.04 0.33 0.77 -0.75 4.63 4.93 1sp3A1 HIS 102 HB2 -0.11 0.11 0.09 -0.04 3.26 3.32 1sp3A1 HIS 102 HB3 -0.08 -0.10 0.13 -0.04 3.20 3.10 1sp3A1 HIS 102 HD2 -0.07 0.08 0.02 -0.04 6.97 6.95 1sp3A1 HIS 102 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.57 1sp3A1 ASP 103 H -0.05 0.49 -0.04 -0.55 8.40 8.25 1sp3A1 ASP 103 HA -0.01 0.05 0.54 -0.75 4.63 4.45 1sp3A1 ASP 103 HB2 -0.10 -0.00 0.08 -0.04 2.71 2.64 1sp3A1 ASP 103 HB3 0.03 0.15 0.10 -0.04 2.70 2.94 1sp3A1 THR 104 H 0.03 0.21 0.08 -0.55 8.28 8.06 1sp3A1 THR 104 HA 0.05 0.23 0.83 -0.75 4.39 4.74 1sp3A1 THR 104 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 1sp3A1 THR 104 HG23 0.05 0.03 -0.10 -0.04 1.22 1.15 1sp3A1 THR 105 H 0.06 -0.02 -0.08 -0.55 8.28 7.69 1sp3A1 THR 105 HA 0.05 0.24 0.42 -0.75 4.39 4.35 1sp3A1 THR 105 HB 0.05 0.06 0.03 -0.04 4.32 4.43 1sp3A1 THR 105 HG23 0.05 0.02 -0.05 -0.04 1.22 1.19 1sp3A1 GLY 106 H 0.07 0.07 -0.30 -0.55 8.43 7.73 1sp3A1 GLY 106 HA2 0.08 0.07 0.19 -0.51 4.01 3.84 1sp3A1 GLY 106 HA3 0.08 0.15 0.37 -0.51 4.01 4.10 1sp3A1 THR 107 H 0.08 -0.10 -0.40 -0.55 8.28 7.31 1sp3A1 THR 107 HA 0.05 0.34 0.91 -0.75 4.39 4.93 1sp3A1 THR 107 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1sp3A1 THR 107 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 1sp3A1 TYR 108 H 0.18 -0.06 -0.12 -0.55 8.29 7.73 1sp3A1 TYR 108 HA 0.03 0.03 0.41 -0.75 4.56 4.27 1sp3A1 TYR 108 HB2 0.03 -0.08 -0.00 -0.04 3.06 2.96 1sp3A1 TYR 108 HB3 0.02 0.06 0.02 -0.04 2.98 3.05 1sp3A1 TYR 108 HD2 0.03 0.04 -0.18 -0.04 7.15 7.00 1sp3A1 TYR 108 HE2 0.06 0.01 -0.11 -0.04 6.85 6.76 1sp3A1 VAL 109 H -0.43 0.18 0.19 -0.55 8.24 7.64 1sp3A1 VAL 109 HA -0.18 0.20 0.76 -0.75 4.13 4.15 1sp3A1 VAL 109 HB -0.12 -0.06 0.02 -0.04 2.12 1.92 1sp3A1 VAL 109 HG13 -0.10 -0.00 -0.20 -0.04 0.97 0.62 1sp3A1 VAL 109 HG23 -0.05 0.03 -0.32 -0.04 0.95 0.57 1sp3A1 LYS 110 H -0.17 0.28 0.11 -0.55 8.42 8.09 1sp3A1 LYS 110 HA -0.15 -0.01 0.61 -0.75 4.32 4.02 1sp3A1 LYS 110 HB2 -0.04 0.12 0.15 -0.04 1.87 2.06 1sp3A1 LYS 110 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 1sp3A1 LYS 110 HG2 0.08 0.15 -0.08 -0.04 1.46 1.56 1sp3A1 LYS 110 HG3 -0.12 -0.21 -0.11 -0.04 1.46 0.97 1sp3A1 LYS 110 HD2 0.15 -0.20 -0.04 -0.04 1.69 1.55 1sp3A1 LYS 110 HD3 0.05 0.21 0.02 -0.04 1.68 1.92 1sp3A1 LYS 110 HE2 0.05 0.11 0.01 -0.04 2.99 3.11 1sp3A1 LYS 110 HE3 0.07 -0.13 0.19 -0.04 2.99 3.07 1sp3A1 ASP 111 H -0.05 0.41 0.17 -0.55 8.40 8.39 1sp3A1 ASP 111 HA -0.04 0.09 0.50 -0.75 4.63 4.42 1sp3A1 ASP 111 HB2 -0.02 -0.01 -0.05 -0.04 2.71 2.59 1sp3A1 ASP 111 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 1sp3A1 PRO 112 HA -0.03 0.13 0.25 -0.51 4.44 4.28 1sp3A1 PRO 112 HB2 -0.01 -0.01 -0.10 -0.04 2.28 2.12 1sp3A1 PRO 112 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 1sp3A1 PRO 112 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 1sp3A1 PRO 112 HG3 -0.05 0.09 0.13 -0.04 2.03 2.16 1sp3A1 PRO 112 HD2 -0.02 0.01 0.19 -0.04 3.68 3.81 1sp3A1 PRO 112 HD3 -0.05 0.23 0.31 -0.04 3.65 4.10 1sp3A1 ALA 113 H -0.00 0.02 -0.33 -0.55 8.40 7.54 1sp3A1 ALA 113 HA -0.12 0.34 0.89 -0.75 4.34 4.71 1sp3A1 ALA 113 HB3 0.08 -0.02 0.07 -0.04 1.41 1.50 1sp3A1 GLY 114 H -0.02 0.88 -0.02 -0.55 8.43 8.72 1sp3A1 GLY 114 HA2 0.02 0.16 0.58 -0.51 4.01 4.27 1sp3A1 GLY 114 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 1sp3A1 ALA 115 H -0.05 0.63 -0.12 -0.55 8.40 8.31 1sp3A1 ALA 115 HA -0.09 0.10 0.16 -0.75 4.34 3.76 1sp3A1 ALA 115 HB3 0.01 -0.01 -0.24 -0.04 1.41 1.13 1sp3A1 GLY 116 H 0.02 0.11 -0.55 -0.55 8.43 7.46 1sp3A1 GLY 116 HA2 0.06 0.18 0.37 -0.51 4.01 4.11 1sp3A1 GLY 116 HA3 0.09 0.21 0.80 -0.51 4.01 4.61 1sp3A1 GLU 117 H 0.11 0.38 -0.28 -0.55 8.60 8.27 1sp3A1 GLU 117 HA 0.16 -0.05 0.43 -0.75 4.29 4.08 1sp3A1 GLU 117 HB2 0.06 0.28 0.19 -0.04 2.09 2.58 1sp3A1 GLU 117 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1sp3A1 GLU 117 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1sp3A1 GLU 117 HG3 -0.03 0.00 0.12 -0.04 2.34 2.40 1sp3A1 PRO 118 HA -0.15 0.13 0.57 -0.51 4.44 4.48 1sp3A1 PRO 118 HB2 -0.01 0.13 -0.05 -0.04 2.28 2.31 1sp3A1 PRO 118 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1sp3A1 PRO 118 HG2 -0.00 -0.06 0.03 -0.04 2.03 1.95 1sp3A1 PRO 118 HG3 0.25 0.06 0.10 -0.04 2.03 2.39 1sp3A1 PRO 118 HD2 -0.06 0.07 0.24 -0.04 3.68 3.88 1sp3A1 PRO 118 HD3 -0.13 0.05 0.30 -0.04 3.65 3.83 1sp3A1 MET 119 H -0.13 0.62 0.36 -0.55 8.47 8.77 1sp3A1 MET 119 HA -0.03 -0.03 0.59 -0.75 4.52 4.29 1sp3A1 MET 119 HB2 -0.07 0.01 0.03 -0.04 2.15 2.08 1sp3A1 MET 119 HB3 -0.03 0.09 -0.01 -0.04 2.03 2.03 1sp3A1 MET 119 HG2 -0.09 -0.01 -0.28 -0.04 2.63 2.21 1sp3A1 MET 119 HG3 -0.07 0.04 -0.10 -0.04 2.56 2.39 1sp3A1 MET 119 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 1sp3A1 ALA 120 H -0.01 0.08 0.18 -0.55 8.40 8.10 1sp3A1 ALA 120 HA 0.00 0.06 0.49 -0.75 4.34 4.14 1sp3A1 ALA 120 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1sp3A1 LYS 121 H 0.01 0.13 0.21 -0.55 8.42 8.22 1sp3A1 LYS 121 HA 0.01 0.01 0.32 -0.75 4.32 3.91 1sp3A1 LYS 121 HB2 0.00 0.34 0.03 -0.04 1.87 2.20 1sp3A1 LYS 121 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 1sp3A1 LYS 121 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1sp3A1 LYS 121 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.33 1sp3A1 LYS 121 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1sp3A1 LYS 121 HD3 0.00 0.09 -0.19 -0.04 1.68 1.54 1sp3A1 LYS 121 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1sp3A1 LYS 121 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1sp3A1 LEU 122 H 0.02 0.16 -0.13 -0.55 8.37 7.87 1sp3A1 LEU 122 HA 0.03 0.18 0.73 -0.75 4.35 4.54 1sp3A1 LEU 122 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.60 1sp3A1 LEU 122 HB3 0.08 -0.07 -0.12 -0.04 1.64 1.49 1sp3A1 LEU 122 HG -0.01 0.19 -0.18 -0.04 1.64 1.59 1sp3A1 LEU 122 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.88 1sp3A1 LEU 122 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 1sp3A1 ASP 123 H 0.05 0.22 0.04 -0.55 8.40 8.16 1sp3A1 ASP 123 HA 0.06 0.19 0.86 -0.75 4.63 4.99 1sp3A1 ASP 123 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 1sp3A1 ASP 123 HB3 0.06 -0.03 0.21 -0.04 2.70 2.90 1sp3A1 LEU 124 H 0.11 0.44 -0.16 -0.55 8.37 8.21 1sp3A1 LEU 124 HA 0.12 0.03 0.24 -0.75 4.35 3.99 1sp3A1 LEU 124 HB2 0.23 0.06 0.05 -0.04 1.64 1.94 1sp3A1 LEU 124 HB3 0.11 -0.01 -0.10 -0.04 1.64 1.61 1sp3A1 LEU 124 HG 0.10 0.08 -0.09 -0.04 1.64 1.69 1sp3A1 LEU 124 HD13 0.06 0.06 -0.41 -0.04 0.93 0.60 1sp3A1 LEU 124 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 1sp3A1 ALA 125 H 0.22 0.10 -0.14 -0.55 8.40 8.02 1sp3A1 ALA 125 HA 0.55 0.10 0.35 -0.75 4.34 4.59 1sp3A1 ALA 125 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1sp3A1 LYS 126 H 0.10 0.04 -0.29 -0.55 8.42 7.71 1sp3A1 LYS 126 HA 0.07 0.09 0.26 -0.75 4.32 3.99 1sp3A1 LYS 126 HB2 0.05 -0.04 0.08 -0.04 1.87 1.93 1sp3A1 LYS 126 HB3 0.06 0.05 0.09 -0.04 1.79 1.95 1sp3A1 LYS 126 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 1sp3A1 LYS 126 HG3 0.05 0.00 -0.10 -0.04 1.46 1.36 1sp3A1 LYS 126 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1sp3A1 LYS 126 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1sp3A1 LYS 126 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 1sp3A1 LYS 126 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 1sp3A1 ILE 127 H 0.08 0.51 -0.08 -0.55 8.25 8.20 1sp3A1 ILE 127 HA 0.04 -0.04 0.44 -0.75 4.18 3.87 1sp3A1 ILE 127 HB 0.07 0.10 0.09 -0.04 1.89 2.10 1sp3A1 ILE 127 HG12 0.10 -0.12 -0.05 -0.04 1.49 1.39 1sp3A1 ILE 127 HG13 0.09 0.10 -0.03 -0.04 1.21 1.33 1sp3A1 ILE 127 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1sp3A1 ILE 127 HD13 0.21 -0.02 -0.22 -0.04 0.88 0.82 1sp3A1 ALA 128 H 0.03 0.65 -0.12 -0.55 8.40 8.41 1sp3A1 ALA 128 HA -0.11 -0.06 0.31 -0.75 4.34 3.72 1sp3A1 ALA 128 HB3 -0.08 0.03 0.07 -0.04 1.41 1.40 1sp3A1 GLN 129 H 0.06 0.51 -0.17 -0.55 8.47 8.32 1sp3A1 GLN 129 HA 0.07 -0.00 0.27 -0.75 4.36 3.94 1sp3A1 GLN 129 HB2 0.06 0.07 0.07 -0.04 2.15 2.30 1sp3A1 GLN 129 HB3 0.07 -0.09 -0.05 -0.04 2.02 1.90 1sp3A1 GLN 129 HG2 0.09 -0.02 -0.11 -0.04 2.40 2.32 1sp3A1 GLN 129 HG3 0.11 0.17 -0.04 -0.04 2.39 2.59 1sp3A1 GLN 129 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.85 1sp3A1 GLN 129 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.64 1sp3A1 ASN 130 H 0.03 0.36 -0.34 -0.55 8.53 8.03 1sp3A1 ASN 130 HA 0.06 0.20 0.78 -0.75 4.76 5.05 1sp3A1 ASN 130 HB2 0.04 0.03 0.12 -0.04 2.88 3.02 1sp3A1 ASN 130 HB3 0.04 -0.08 0.12 -0.04 2.79 2.84 1sp3A1 ASN 130 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.91 1sp3A1 ASN 130 HD22 0.05 0.52 0.08 -0.04 7.74 8.35 1sp3A1 VAL 131 H -0.04 0.24 -0.41 -0.55 8.24 7.48 1sp3A1 VAL 131 HA -0.01 0.14 0.37 -0.75 4.13 3.88 1sp3A1 VAL 131 HB -0.18 0.25 0.10 -0.04 2.12 2.25 1sp3A1 VAL 131 HG13 -0.37 -0.03 -0.10 -0.04 0.97 0.43 1sp3A1 VAL 131 HG23 -0.12 -0.02 -0.11 -0.04 0.95 0.65 1sp3A1 GLY 132 H 0.06 0.75 0.29 -0.55 8.43 8.99 1sp3A1 GLY 132 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 1sp3A1 GLY 132 HA3 0.06 0.02 0.46 -0.51 4.01 4.03 1sp3A1 ALA 133 H 0.06 0.09 0.14 -0.55 8.40 8.14 1sp3A1 ALA 133 HA 0.13 0.06 0.31 -0.75 4.34 4.09 1sp3A1 ALA 133 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1sp3A1 PRO 134 HA -0.04 0.18 0.64 -0.51 4.44 4.71 1sp3A1 PRO 134 HB2 -0.08 -0.16 -0.00 -0.04 2.28 2.01 1sp3A1 PRO 134 HB3 -0.13 0.03 0.17 -0.04 2.02 2.04 1sp3A1 PRO 134 HG2 -0.17 -0.07 0.06 -0.04 2.03 1.81 1sp3A1 PRO 134 HG3 -0.50 0.14 0.01 -0.04 2.03 1.64 1sp3A1 PRO 134 HD2 0.02 0.00 0.23 -0.04 3.68 3.89 1sp3A1 PRO 134 HD3 0.21 0.15 0.23 -0.04 3.65 4.20 1sp3A1 VAL 135 H -0.02 0.15 0.22 -0.55 8.24 8.04 1sp3A1 VAL 135 HA -0.01 0.19 0.79 -0.75 4.13 4.35 1sp3A1 VAL 135 HB -0.03 -0.01 0.22 -0.04 2.12 2.25 1sp3A1 VAL 135 HG13 0.02 0.07 -0.09 -0.04 0.97 0.94 1sp3A1 VAL 135 HG23 0.00 -0.05 -0.00 -0.04 0.95 0.86 1sp3A1 ARG 136 H -0.04 0.31 0.21 -0.55 8.46 8.39 1sp3A1 ARG 136 HA -0.03 -0.06 0.41 -0.75 4.34 3.91 1sp3A1 ARG 136 HB2 -0.05 0.17 0.23 -0.04 1.90 2.22 1sp3A1 ARG 136 HB3 0.14 0.04 0.05 -0.04 1.80 1.99 1sp3A1 ARG 136 HG2 0.05 -0.18 0.12 -0.04 1.67 1.62 1sp3A1 ARG 136 HG3 0.01 -0.07 0.25 -0.04 1.67 1.81 1sp3A1 ARG 136 HD2 0.05 -0.03 0.07 -0.04 3.22 3.28 1sp3A1 ARG 136 HD3 0.06 0.25 0.11 -0.04 3.22 3.59 1sp3A1 ASP 137 H -0.05 0.12 -0.27 -0.55 8.40 7.66 1sp3A1 ASP 137 HA -0.01 0.05 0.21 -0.75 4.63 4.12 1sp3A1 ASP 137 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1sp3A1 ASP 137 HB3 0.05 0.05 -0.05 -0.04 2.70 2.72 1sp3A1 ASN 138 H -0.05 0.33 -0.20 -0.55 8.53 8.05 1sp3A1 ASN 138 HA -0.02 0.15 0.66 -0.75 4.76 4.80 1sp3A1 ASN 138 HB2 -0.08 -0.04 0.24 -0.04 2.88 2.95 1sp3A1 ASN 138 HB3 -0.08 0.06 0.21 -0.04 2.79 2.94 1sp3A1 ASN 138 HD21 0.01 0.61 -0.04 -0.04 7.03 7.57 1sp3A1 ASN 138 HD22 -0.00 0.14 -0.02 -0.04 7.74 7.82 1sp3A1 CYS 139 H -0.12 0.25 -0.00 -0.55 8.50 8.08 1sp3A1 CYS 139 HA -0.06 0.05 0.39 -0.75 4.58 4.21 1sp3A1 CYS 139 HB2 -0.18 0.06 0.08 -0.04 2.97 2.90 1sp3A1 CYS 139 HB3 -0.14 -0.01 0.04 -0.04 2.97 2.82 1sp3A1 GLY 140 H -0.43 0.58 -0.22 -0.55 8.43 7.81 1sp3A1 GLY 140 HA2 -1.17 -0.10 0.23 -0.51 4.01 2.45 1sp3A1 GLY 140 HA3 -1.83 0.08 0.16 -0.51 4.01 1.92 1sp3A1 SER 141 H -0.12 0.47 -0.40 -0.55 8.46 7.86 1sp3A1 SER 141 HA 0.11 -0.01 0.48 -0.75 4.49 4.32 1sp3A1 SER 141 HB2 0.01 0.14 0.07 -0.04 3.95 4.13 1sp3A1 SER 141 HB3 0.03 -0.08 0.06 -0.04 3.93 3.90 1sp3A1 CYS 142 H -0.06 0.29 -0.24 -0.55 8.50 7.93 1sp3A1 CYS 142 HA 0.02 0.20 0.94 -0.75 4.58 4.98 1sp3A1 CYS 142 HB2 -0.15 0.01 0.04 -0.04 2.97 2.83 1sp3A1 CYS 142 HB3 -0.12 0.01 0.03 -0.04 2.97 2.86 1sp3A1 HIS 143 H -0.10 0.35 0.16 -0.55 8.41 8.27 1sp3A1 HIS 143 HA -0.05 0.20 0.70 -0.75 4.63 4.73 1sp3A1 HIS 143 HB2 -0.24 -0.03 -0.16 -0.04 3.26 2.80 1sp3A1 HIS 143 HB3 -0.09 -0.04 0.01 -0.04 3.20 3.04 1sp3A1 HIS 143 HD2 -0.07 0.12 0.05 -0.04 6.97 7.03 1sp3A1 HIS 143 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1sp3A1 PHE 144 H -0.18 0.39 -0.12 -0.55 8.34 7.88 1sp3A1 PHE 144 HA -0.27 0.30 0.74 -0.75 4.62 4.64 1sp3A1 PHE 144 HB2 -0.98 0.17 -0.08 -0.04 3.15 2.22 1sp3A1 PHE 144 HB3 -0.78 -0.18 -0.20 -0.04 3.06 1.86 1sp3A1 PHE 144 HD2 -0.11 0.09 -0.35 -0.04 7.28 6.86 1sp3A1 PHE 144 HE2 -0.07 -0.03 -0.21 -0.04 7.38 7.02 1sp3A1 PHE 144 HZ -0.07 0.04 -0.36 -0.04 7.32 6.88 1sp3A1 TYR 145 H 0.05 0.17 -0.25 -0.55 8.29 7.71 1sp3A1 TYR 145 HA 0.01 0.21 0.78 -0.75 4.56 4.81 1sp3A1 TYR 145 HB2 -0.00 0.07 0.04 -0.04 3.06 3.13 1sp3A1 TYR 145 HB3 0.01 -0.10 0.14 -0.04 2.98 2.99 1sp3A1 TYR 145 HD2 0.02 0.07 -0.09 -0.04 7.15 7.11 1sp3A1 TYR 145 HE2 0.05 0.02 -0.09 -0.04 6.85 6.80 1sp3A1 GLY 146 H 0.12 0.06 0.10 -0.55 8.43 8.17 1sp3A1 GLY 146 HA2 -0.06 0.25 0.57 -0.51 4.01 4.26 1sp3A1 GLY 146 HA3 -0.08 0.03 0.94 -0.51 4.01 4.39 1sp3A1 LYS 153 HA -0.54 -0.08 0.19 -0.75 4.32 3.13 1sp3A1 LYS 153 HB2 -0.42 0.04 0.28 -0.04 1.87 1.74 1sp3A1 LYS 153 HB3 -0.53 -0.07 -0.08 -0.04 1.79 1.07 1sp3A1 LYS 153 HG2 -1.96 -0.02 -0.03 -0.04 1.46 -0.59 1sp3A1 LYS 153 HG3 -1.26 -0.03 0.24 -0.04 1.46 0.36 1sp3A1 LYS 153 HD2 -0.79 -0.08 -0.01 -0.04 1.69 0.76 1sp3A1 LYS 153 HD3 -0.47 0.10 -0.15 -0.04 1.68 1.11 1sp3A1 LYS 153 HE2 -1.01 0.01 -0.24 -0.04 2.99 1.71 1sp3A1 LYS 153 HE3 -0.32 -0.08 -0.11 -0.04 2.99 2.44 1sp3A1 HIS 154 H -0.31 0.15 0.04 -0.55 8.41 7.74 1sp3A1 HIS 154 HA -0.43 0.07 0.53 -0.75 4.63 4.05 1sp3A1 HIS 154 HB2 -0.18 0.14 0.19 -0.04 3.26 3.37 1sp3A1 HIS 154 HB3 -0.12 -0.22 0.01 -0.04 3.20 2.82 1sp3A1 HIS 154 HD2 -0.07 -0.05 0.05 -0.04 6.97 6.85 1sp3A1 HIS 154 HE1 0.35 -0.04 0.04 -0.04 7.75 8.06 1sp3A1 GLY 155 H -0.22 0.19 -0.08 -0.55 8.43 7.77 1sp3A1 GLY 155 HA2 0.04 0.28 0.58 -0.51 4.01 4.41 1sp3A1 GLY 155 HA3 0.28 0.03 0.28 -0.51 4.01 4.09 1sp3A1 ASP 156 H 0.00 0.07 -0.43 -0.55 8.40 7.50 1sp3A1 ASP 156 HA 0.11 0.13 0.84 -0.75 4.63 4.96 1sp3A1 ASP 156 HB2 0.12 0.07 0.04 -0.04 2.71 2.91 1sp3A1 ASP 156 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 1sp3A1 LEU 157 H -0.02 0.41 -0.31 -0.55 8.37 7.90 1sp3A1 LEU 157 HA -0.12 0.05 0.75 -0.75 4.35 4.27 1sp3A1 LEU 157 HB2 -0.01 0.14 0.15 -0.04 1.64 1.88 1sp3A1 LEU 157 HB3 0.14 0.02 -0.05 -0.04 1.64 1.71 1sp3A1 LEU 157 HG -0.21 -0.13 -0.27 -0.04 1.64 0.99 1sp3A1 LEU 157 HD13 -0.23 0.00 -0.06 -0.04 0.93 0.60 1sp3A1 LEU 157 HD23 -0.40 0.03 0.01 -0.04 0.89 0.49 1sp3A1 ASP 158 H -0.35 0.06 0.02 -0.55 8.40 7.58 1sp3A1 ASP 158 HA -0.29 0.43 0.88 -0.75 4.63 4.90 1sp3A1 ASP 158 HB2 -0.15 0.14 0.08 -0.04 2.71 2.74 1sp3A1 ASP 158 HB3 -0.13 0.03 -0.13 -0.04 2.70 2.43 1sp3A1 SER 159 H -0.27 0.27 0.14 -0.55 8.46 8.05 1sp3A1 SER 159 HA -0.29 0.13 0.36 -0.75 4.49 3.94 1sp3A1 SER 159 HB2 0.05 0.02 -0.05 -0.04 3.95 3.93 1sp3A1 SER 159 HB3 0.10 0.09 0.07 -0.04 3.93 4.16 1sp3A1 SER 160 H -0.23 0.05 -0.39 -0.55 8.46 7.34 1sp3A1 SER 160 HA -0.05 0.18 0.49 -0.75 4.49 4.35 1sp3A1 SER 160 HB2 -0.05 0.06 0.04 -0.04 3.95 3.96 1sp3A1 SER 160 HB3 -0.10 -0.01 0.00 -0.04 3.93 3.78 1sp3A1 MET 161 H -0.61 0.61 -0.39 -0.55 8.47 7.52 1sp3A1 MET 161 HA -0.15 0.01 0.37 -0.75 4.52 4.00 1sp3A1 MET 161 HB2 -1.05 0.16 -0.04 -0.04 2.15 1.17 1sp3A1 MET 161 HB3 -0.09 -0.02 0.06 -0.04 2.03 1.94 1sp3A1 MET 161 HG2 -0.41 -0.27 0.09 -0.04 2.63 2.00 1sp3A1 MET 161 HG3 -0.24 0.04 0.08 -0.04 2.56 2.41 1sp3A1 MET 161 HE3 0.01 0.06 0.11 -0.04 2.10 2.23 1sp3A1 ALA 162 H -0.10 0.28 -0.60 -0.55 8.40 7.43 1sp3A1 ALA 162 HA 0.08 -0.05 0.50 -0.75 4.34 4.11 1sp3A1 ALA 162 HB3 0.20 0.01 -0.01 -0.04 1.41 1.57 1sp3A1 TYR 163 H 0.08 0.24 -0.40 -0.55 8.29 7.66 1sp3A1 TYR 163 HA 0.03 0.17 0.46 -0.75 4.56 4.47 1sp3A1 TYR 163 HB2 0.02 -0.06 0.12 -0.04 3.06 3.10 1sp3A1 TYR 163 HB3 0.02 -0.04 0.13 -0.04 2.98 3.05 1sp3A1 TYR 163 HD2 0.04 -0.05 -0.10 -0.04 7.15 7.00 1sp3A1 TYR 163 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.82 1sp3A1 PRO 164 HA 0.01 0.13 0.50 -0.51 4.44 4.57 1sp3A1 PRO 164 HB2 -0.02 -0.00 -0.04 -0.04 2.28 2.18 1sp3A1 PRO 164 HB3 -0.05 0.02 -0.09 -0.04 2.02 1.86 1sp3A1 PRO 164 HG2 -0.00 -0.08 -0.46 -0.04 2.03 1.45 1sp3A1 PRO 164 HG3 -0.02 0.01 -0.11 -0.04 2.03 1.87 1sp3A1 PRO 164 HD2 0.00 0.24 -0.03 -0.04 3.68 3.85 1sp3A1 PRO 164 HD3 -0.03 0.29 -0.29 -0.04 3.65 3.57 1sp3A1 ASP 165 H -0.01 0.10 0.17 -0.55 8.40 8.12 1sp3A1 ASP 165 HA 0.01 0.16 0.83 -0.75 4.63 4.87 1sp3A1 ASP 165 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.74 1sp3A1 ASP 165 HB3 0.00 0.14 0.08 -0.04 2.70 2.89 1sp3A1 LYS 166 H -0.01 0.18 0.14 -0.55 8.42 8.18 1sp3A1 LYS 166 HA -0.04 0.15 0.24 -0.75 4.32 3.92 1sp3A1 LYS 166 HB2 -0.02 0.01 0.11 -0.04 1.87 1.92 1sp3A1 LYS 166 HB3 -0.02 0.01 0.00 -0.04 1.79 1.74 1sp3A1 LYS 166 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.30 1sp3A1 LYS 166 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 1sp3A1 LYS 166 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 1sp3A1 LYS 166 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1sp3A1 LYS 166 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.88 1sp3A1 LYS 166 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1sp3A1 ALA 167 H -0.02 0.03 -0.15 -0.55 8.40 7.72 1sp3A1 ALA 167 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1sp3A1 ALA 167 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1sp3A1 THR 168 H -0.01 0.07 -0.48 -0.55 8.28 7.30 1sp3A1 THR 168 HA -0.00 0.17 0.61 -0.75 4.39 4.42 1sp3A1 THR 168 HB -0.02 0.04 0.07 -0.04 4.32 4.37 1sp3A1 THR 168 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.98 1sp3A1 ASP 169 H -0.02 0.44 -0.02 -0.55 8.40 8.25 1sp3A1 ASP 169 HA 0.02 0.35 0.53 -0.75 4.63 4.77 1sp3A1 ASP 169 HB2 0.03 0.11 -0.15 -0.04 2.71 2.67 1sp3A1 ASP 169 HB3 0.01 -0.07 0.03 -0.04 2.70 2.64 1sp3A1 VAL 170 H -0.09 0.68 0.08 -0.55 8.24 8.36 1sp3A1 VAL 170 HA -0.13 0.03 0.43 -0.75 4.13 3.70 1sp3A1 VAL 170 HB -0.24 -0.05 0.02 -0.04 2.12 1.80 1sp3A1 VAL 170 HG13 -0.10 0.06 -0.20 -0.04 0.97 0.69 1sp3A1 VAL 170 HG23 -0.60 0.03 -0.16 -0.04 0.95 0.18 1sp3A1 HIS 171 H -0.13 0.05 -0.18 -0.55 8.41 7.61 1sp3A1 HIS 171 HA -0.57 0.16 0.61 -0.75 4.63 4.08 1sp3A1 HIS 171 HB2 -0.04 -0.05 0.06 -0.04 3.26 3.19 1sp3A1 HIS 171 HB3 -0.30 0.06 -0.01 -0.04 3.20 2.90 1sp3A1 HIS 171 HD2 -0.17 0.04 -0.04 -0.04 6.97 6.75 1sp3A1 HIS 171 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1sp3A1 MET 172 H 0.02 -0.01 -0.15 -0.55 8.47 7.79 1sp3A1 MET 172 HA 0.06 0.19 0.60 -0.75 4.52 4.62 1sp3A1 MET 172 HB2 0.04 -0.08 -0.01 -0.04 2.15 2.06 1sp3A1 MET 172 HB3 0.04 0.12 -0.01 -0.04 2.03 2.14 1sp3A1 MET 172 HG2 0.16 0.23 -0.15 -0.04 2.63 2.83 1sp3A1 MET 172 HG3 0.16 -0.15 -0.12 -0.04 2.56 2.41 1sp3A1 MET 172 HE3 0.14 -0.02 0.01 -0.04 2.10 2.19 1sp3A1 ASP 173 H -0.04 0.34 -0.26 -0.55 8.40 7.88 1sp3A1 ASP 173 HA -0.00 0.15 0.16 -0.75 4.63 4.18 1sp3A1 ASP 173 HB2 -0.05 0.24 -0.05 -0.04 2.71 2.80 1sp3A1 ASP 173 HB3 -0.07 -0.01 -0.03 -0.04 2.70 2.55 1sp3A1 SER 174 H 0.04 0.64 0.26 -0.55 8.46 8.86 1sp3A1 SER 174 HA 0.06 0.17 0.34 -0.75 4.49 4.31 1sp3A1 SER 174 HB2 0.19 -0.01 0.10 -0.04 3.95 4.20 1sp3A1 SER 174 HB3 0.13 0.07 0.15 -0.04 3.93 4.24 1sp3A1 ASP 175 H 0.03 -0.03 -0.25 -0.55 8.40 7.60 1sp3A1 ASP 175 HA 0.03 0.22 0.65 -0.75 4.63 4.78 1sp3A1 ASP 175 HB2 0.01 -0.12 -0.00 -0.04 2.71 2.56 1sp3A1 ASP 175 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1sp3A1 GLY 176 H 0.00 0.23 -0.55 -0.55 8.43 7.56 1sp3A1 GLY 176 HA2 -0.00 0.20 0.82 -0.51 4.01 4.52 1sp3A1 GLY 176 HA3 -0.03 -0.13 0.32 -0.51 4.01 3.66 1sp3A1 ASN 177 H -0.09 0.11 0.12 -0.55 8.53 8.12 1sp3A1 ASN 177 HA 0.01 0.04 0.40 -0.75 4.76 4.46 1sp3A1 ASN 177 HB2 -0.40 0.13 0.22 -0.04 2.88 2.80 1sp3A1 ASN 177 HB3 -0.51 -0.02 0.10 -0.04 2.79 2.32 1sp3A1 ASN 177 HD21 -0.13 -0.08 0.02 -0.04 7.03 6.80 1sp3A1 ASN 177 HD22 -0.32 0.17 0.08 -0.04 7.74 7.62 1sp3A1 ASN 178 H -0.03 0.21 -0.42 -0.55 8.53 7.75 1sp3A1 ASN 178 HA 0.06 0.15 -0.09 -0.75 4.76 4.13 1sp3A1 ASN 178 HB2 0.06 0.10 -0.29 -0.04 2.88 2.71 1sp3A1 ASN 178 HB3 0.10 0.08 -0.28 -0.04 2.79 2.65 1sp3A1 ASN 178 HD21 0.08 -0.10 0.05 -0.04 7.03 7.02 1sp3A1 ASN 178 HD22 0.08 -0.00 0.02 -0.04 7.74 7.79 1sp3A1 PHE 179 H 0.09 0.50 -0.04 -0.55 8.34 8.34 1sp3A1 PHE 179 HA 0.03 0.07 0.45 -0.75 4.62 4.42 1sp3A1 PHE 179 HB2 0.08 -0.14 -0.27 -0.04 3.15 2.78 1sp3A1 PHE 179 HB3 0.04 0.07 -0.14 -0.04 3.06 2.99 1sp3A1 PHE 179 HD2 0.03 0.06 -0.15 -0.04 7.28 7.18 1sp3A1 PHE 179 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1sp3A1 PHE 179 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1sp3A1 GLN 180 H 0.08 0.11 0.21 -0.55 8.47 8.32 1sp3A1 GLN 180 HA 0.06 0.14 0.80 -0.75 4.36 4.60 1sp3A1 GLN 180 HB2 0.01 -0.07 -0.00 -0.04 2.15 2.04 1sp3A1 GLN 180 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 1sp3A1 GLN 180 HG2 0.04 0.09 0.11 -0.04 2.40 2.59 1sp3A1 GLN 180 HG3 0.02 0.10 0.10 -0.04 2.39 2.56 1sp3A1 GLN 180 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 1sp3A1 GLN 180 HE22 0.05 0.09 0.03 -0.04 7.69 7.81 1sp3A1 CYS 181 H 0.02 0.14 0.04 -0.55 8.50 8.16 1sp3A1 CYS 181 HA 0.13 0.10 0.11 -0.75 4.58 4.17 1sp3A1 CYS 181 HB2 -0.02 0.02 0.03 -0.04 2.97 2.95 1sp3A1 CYS 181 HB3 0.00 0.06 0.00 -0.04 2.97 2.99 1sp3A1 GLN 182 H 0.01 0.10 -0.18 -0.55 8.47 7.85 1sp3A1 GLN 182 HA 0.08 0.18 0.31 -0.75 4.36 4.18 1sp3A1 GLN 182 HB2 -0.01 0.03 0.03 -0.04 2.15 2.15 1sp3A1 GLN 182 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1sp3A1 GLN 182 HG2 -0.03 0.02 -0.35 -0.04 2.40 2.00 1sp3A1 GLN 182 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.26 1sp3A1 GLN 182 HE21 -0.01 0.56 0.08 -0.04 6.97 7.55 1sp3A1 GLN 182 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1sp3A1 ASN 183 H -0.03 0.31 -0.50 -0.55 8.53 7.76 1sp3A1 ASN 183 HA -0.17 0.05 0.50 -0.75 4.76 4.39 1sp3A1 ASN 183 HB2 -0.18 0.32 0.11 -0.04 2.88 3.09 1sp3A1 ASN 183 HB3 -0.77 -0.00 -0.07 -0.04 2.79 1.91 1sp3A1 ASN 183 HD21 -0.19 0.03 0.04 -0.04 7.03 6.86 1sp3A1 ASN 183 HD22 -0.44 0.01 0.05 -0.04 7.74 7.31 1sp3A1 CYS 184 H -0.03 0.29 -0.23 -0.55 8.50 7.99 1sp3A1 CYS 184 HA -0.14 0.25 1.08 -0.75 4.58 5.01 1sp3A1 CYS 184 HB2 -0.14 0.06 0.04 -0.04 2.97 2.89 1sp3A1 CYS 184 HB3 -0.19 -0.05 -0.02 -0.04 2.97 2.67 1sp3A1 HIS 185 H 0.06 0.51 0.11 -0.55 8.41 8.54 1sp3A1 HIS 185 HA 0.04 0.08 0.44 -0.75 4.63 4.43 1sp3A1 HIS 185 HB2 -0.01 -0.07 -0.15 -0.04 3.26 2.99 1sp3A1 HIS 185 HB3 0.01 0.02 0.04 -0.04 3.20 3.22 1sp3A1 HIS 185 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 1sp3A1 HIS 185 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.67 1sp3A1 THR 186 H 0.01 0.37 -0.25 -0.55 8.28 7.86 1sp3A1 THR 186 HA 0.00 0.14 0.38 -0.75 4.39 4.16 1sp3A1 THR 186 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 1sp3A1 THR 186 HG23 -0.04 0.06 -0.08 -0.04 1.22 1.12 1sp3A1 THR 187 H -0.01 0.18 0.20 -0.55 8.28 8.10 1sp3A1 THR 187 HA 0.01 0.43 0.93 -0.75 4.39 5.00 1sp3A1 THR 187 HB -0.06 -0.04 0.11 -0.04 4.32 4.29 1sp3A1 THR 187 HG23 -0.11 -0.05 -0.39 -0.04 1.22 0.63 1sp3A1 GLU 188 H -0.00 0.59 0.16 -0.55 8.60 8.80 1sp3A1 GLU 188 HA -0.02 0.13 0.85 -0.75 4.29 4.50 1sp3A1 GLU 188 HB2 0.01 0.04 -0.02 -0.04 2.09 2.08 1sp3A1 GLU 188 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1sp3A1 GLU 188 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1sp3A1 GLU 188 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 1sp3A1 LYS 189 H -0.01 0.18 0.08 -0.55 8.42 8.11 1sp3A1 LYS 189 HA 0.07 0.02 0.30 -0.75 4.32 3.96 1sp3A1 LYS 189 HB2 0.04 0.15 -0.26 -0.04 1.87 1.76 1sp3A1 LYS 189 HB3 0.06 0.04 0.18 -0.04 1.79 2.02 1sp3A1 LYS 189 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1sp3A1 LYS 189 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1sp3A1 LYS 189 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1sp3A1 LYS 189 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1sp3A1 LYS 189 HE2 0.02 0.00 -0.03 -0.04 2.99 2.93 1sp3A1 LYS 189 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1sp3A1 HIS 190 H -0.16 0.04 -0.39 -0.55 8.41 7.36 1sp3A1 HIS 190 HA 0.02 -0.01 0.12 -0.75 4.63 4.00 1sp3A1 HIS 190 HB2 0.01 0.15 -0.56 -0.04 3.26 2.83 1sp3A1 HIS 190 HB3 0.02 -0.00 0.11 -0.04 3.20 3.29 1sp3A1 HIS 190 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 1sp3A1 HIS 190 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 1sp3A1 GLN 191 H 0.05 0.55 -0.82 -0.55 8.47 7.71 1sp3A1 GLN 191 HA 0.10 0.09 0.81 -0.75 4.36 4.61 1sp3A1 GLN 191 HB2 0.06 0.06 0.08 -0.04 2.15 2.32 1sp3A1 GLN 191 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1sp3A1 GLN 191 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 1sp3A1 GLN 191 HG3 0.02 0.01 -0.32 -0.04 2.39 2.06 1sp3A1 GLN 191 HE21 0.10 -0.16 0.10 -0.04 6.97 6.97 1sp3A1 GLN 191 HE22 0.09 0.33 -0.02 -0.04 7.69 8.05 1sp3A1 ILE 192 H 0.12 0.19 -0.04 -0.55 8.25 7.97 1sp3A1 ILE 192 HA 0.05 0.09 0.53 -0.75 4.18 4.10 1sp3A1 ILE 192 HB 0.17 -0.05 0.13 -0.04 1.89 2.11 1sp3A1 ILE 192 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 1sp3A1 ILE 192 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.01 1sp3A1 ILE 192 HG23 0.05 0.07 -0.11 -0.04 0.93 0.90 1sp3A1 ILE 192 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 1sp3A1 SER 193 H 0.08 0.49 0.02 -0.55 8.46 8.50 1sp3A1 SER 193 HA -0.02 0.08 0.28 -0.75 4.49 4.08 1sp3A1 SER 193 HB2 -0.20 -0.13 0.09 -0.04 3.95 3.67 1sp3A1 SER 193 HB3 -0.01 0.11 0.07 -0.04 3.93 4.06 1sp3A1 GLY 194 H 0.02 0.04 0.05 -0.55 8.43 7.99 1sp3A1 GLY 194 HA2 0.16 -0.15 0.40 -0.51 4.01 3.91 1sp3A1 GLY 194 HA3 0.28 0.25 0.85 -0.51 4.01 4.88 1sp3A1 ASN 195 H 0.13 0.03 0.19 -0.55 8.53 8.33 1sp3A1 ASN 195 HA 0.08 0.08 0.54 -0.75 4.76 4.71 1sp3A1 ASN 195 HB2 0.11 -0.08 0.25 -0.04 2.88 3.12 1sp3A1 ASN 195 HB3 0.10 0.31 0.06 -0.04 2.79 3.21 1sp3A1 ASN 195 HD21 0.10 0.07 -0.15 -0.04 7.03 7.01 1sp3A1 ASN 195 HD22 0.09 0.49 -0.05 -0.04 7.74 8.23 1sp3A1 ALA 196 H 0.07 0.12 0.19 -0.55 8.40 8.24 1sp3A1 ALA 196 HA 0.10 0.06 0.65 -0.75 4.34 4.40 1sp3A1 ALA 196 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1sp3A1 MET 197 H 0.12 0.05 0.12 -0.55 8.47 8.21 1sp3A1 MET 197 HA 0.13 0.06 0.33 -0.75 4.52 4.29 1sp3A1 MET 197 HB2 0.07 -0.08 0.15 -0.04 2.15 2.24 1sp3A1 MET 197 HB3 0.04 0.03 0.04 -0.04 2.03 2.10 1sp3A1 MET 197 HG2 0.06 0.04 -0.23 -0.04 2.63 2.45 1sp3A1 MET 197 HG3 -0.24 -0.00 -0.02 -0.04 2.56 2.25 1sp3A1 MET 197 HE3 -0.01 0.10 0.01 -0.04 2.10 2.16 1sp3A1 GLY 198 H 0.35 0.15 0.08 -0.55 8.43 8.46 1sp3A1 GLY 198 HA2 0.14 -0.03 0.25 -0.51 4.01 3.86 1sp3A1 GLY 198 HA3 0.09 0.02 0.38 -0.51 4.01 4.00 1sp3A1 VAL 199 H 0.10 0.44 -0.29 -0.55 8.24 7.95 1sp3A1 VAL 199 HA 0.04 0.08 0.96 -0.75 4.13 4.46 1sp3A1 VAL 199 HB 0.07 0.06 0.15 -0.04 2.12 2.36 1sp3A1 VAL 199 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.94 1sp3A1 VAL 199 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1sp3A1 SER 200 H 0.03 0.02 0.10 -0.55 8.46 8.07 1sp3A1 SER 200 HA 0.03 0.29 0.79 -0.75 4.49 4.85 1sp3A1 SER 200 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 1sp3A1 SER 200 HB3 0.01 -0.13 0.37 -0.04 3.93 4.15 1sp3A1 PRO 201 HA 0.02 0.07 0.28 -0.51 4.44 4.29 1sp3A1 PRO 201 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 1sp3A1 PRO 201 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1sp3A1 PRO 201 HG2 0.04 -0.05 0.06 -0.04 2.03 2.04 1sp3A1 PRO 201 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1sp3A1 PRO 201 HD2 0.07 0.09 -0.17 -0.04 3.68 3.63 1sp3A1 PRO 201 HD3 0.05 0.18 0.59 -0.04 3.65 4.43 1sp3A1 GLY 202 H 0.02 0.16 0.03 -0.55 8.43 8.10 1sp3A1 GLY 202 HA2 0.01 0.22 0.56 -0.51 4.01 4.29 1sp3A1 GLY 202 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 1sp3A1 GLY 203 H 0.04 0.19 -0.43 -0.55 8.43 7.68 1sp3A1 GLY 203 HA2 0.04 0.10 0.15 -0.51 4.01 3.79 1sp3A1 GLY 203 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 1sp3A1 ILE 204 H 0.04 0.18 -0.06 -0.55 8.25 7.86 1sp3A1 ILE 204 HA -0.02 0.11 0.39 -0.75 4.18 3.90 1sp3A1 ILE 204 HB 0.12 -0.06 0.03 -0.04 1.89 1.95 1sp3A1 ILE 204 HG12 -0.13 0.07 -0.30 -0.04 1.49 1.09 1sp3A1 ILE 204 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 1sp3A1 ILE 204 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1sp3A1 ILE 204 HD13 0.06 0.10 0.04 -0.04 0.88 1.05 1sp3A1 ASP 205 H 0.09 0.09 -0.23 -0.55 8.40 7.81 1sp3A1 ASP 205 HA 0.11 0.17 0.86 -0.75 4.63 5.01 1sp3A1 ASP 205 HB2 0.11 -0.14 0.07 -0.04 2.71 2.71 1sp3A1 ASP 205 HB3 0.08 0.45 0.10 -0.04 2.70 3.28 1sp3A1 HIS 206 H 0.17 0.17 -0.01 -0.55 8.41 8.20 1sp3A1 HIS 206 HA 0.03 0.10 0.62 -0.75 4.63 4.61 1sp3A1 HIS 206 HB2 0.03 0.12 0.07 -0.04 3.26 3.44 1sp3A1 HIS 206 HB3 0.03 -0.18 0.13 -0.04 3.20 3.14 1sp3A1 HIS 206 HD2 0.00 -0.01 -0.22 -0.04 6.97 6.70 1sp3A1 HIS 206 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1sp3A1 ILE 207 H 0.10 0.04 0.06 -0.55 8.25 7.89 1sp3A1 ILE 207 HA -0.10 0.15 0.72 -0.75 4.18 4.19 1sp3A1 ILE 207 HB -0.07 -0.05 -0.04 -0.04 1.89 1.69 1sp3A1 ILE 207 HG12 -0.06 0.26 -0.01 -0.04 1.49 1.64 1sp3A1 ILE 207 HG13 0.08 -0.22 -0.01 -0.04 1.21 1.02 1sp3A1 ILE 207 HG23 -0.12 0.06 -0.04 -0.04 0.93 0.78 1sp3A1 ILE 207 HD13 -0.44 0.00 -0.21 -0.04 0.88 0.19 1sp3A1 GLY 208 H -0.04 0.01 -0.26 -0.55 8.43 7.60 1sp3A1 GLY 208 HA2 0.02 0.26 0.58 -0.51 4.01 4.37 1sp3A1 GLY 208 HA3 0.04 -0.04 0.43 -0.51 4.01 3.92 1sp3A1 CYS 209 H 0.03 0.14 0.21 -0.55 8.50 8.33 1sp3A1 CYS 209 HA 0.05 0.26 0.91 -0.75 4.58 5.06 1sp3A1 CYS 209 HB2 0.04 0.03 0.02 -0.04 2.97 3.02 1sp3A1 CYS 209 HB3 0.06 0.05 0.09 -0.04 2.97 3.12 1sp3A1 GLU 210 H 0.02 0.01 0.08 -0.55 8.60 8.16 1sp3A1 GLU 210 HA 0.05 0.44 0.72 -0.75 4.29 4.75 1sp3A1 GLU 210 HB2 0.02 -0.04 0.08 -0.04 2.09 2.12 1sp3A1 GLU 210 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1sp3A1 GLU 210 HG2 0.04 0.07 -0.13 -0.04 2.34 2.28 1sp3A1 GLU 210 HG3 0.04 -0.12 -0.20 -0.04 2.34 2.02 1sp3A1 ASN 211 H -0.02 -0.02 -0.14 -0.55 8.53 7.80 1sp3A1 ASN 211 HA -0.03 0.26 0.97 -0.75 4.76 5.21 1sp3A1 ASN 211 HB2 -0.06 0.00 -0.01 -0.04 2.88 2.77 1sp3A1 ASN 211 HB3 -0.05 0.04 0.10 -0.04 2.79 2.84 1sp3A1 ASN 211 HD21 -0.13 0.18 0.03 -0.04 7.03 7.07 1sp3A1 ASN 211 HD22 -0.09 -0.03 0.04 -0.04 7.74 7.62 1sp3A1 CYS 212 H -0.05 0.00 -0.15 -0.55 8.50 7.75 1sp3A1 CYS 212 HA -0.11 0.20 0.79 -0.75 4.58 4.71 1sp3A1 CYS 212 HB2 -0.25 0.01 -0.01 -0.04 2.97 2.68 1sp3A1 CYS 212 HB3 -0.19 0.00 0.08 -0.04 2.97 2.82 1sp3A1 HIS 213 H 0.02 0.24 0.12 -0.55 8.41 8.25 1sp3A1 HIS 213 HA -0.01 0.18 0.99 -0.75 4.63 5.03 1sp3A1 HIS 213 HB2 -0.03 0.09 0.08 -0.04 3.26 3.37 1sp3A1 HIS 213 HB3 -0.05 0.00 0.07 -0.04 3.20 3.18 1sp3A1 HIS 213 HD2 0.00 0.03 0.05 -0.04 6.97 7.00 1sp3A1 HIS 213 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 1sp3A1 ASP 214 H 0.06 0.11 0.04 -0.55 8.40 8.06 1sp3A1 ASP 214 HA 0.02 0.11 0.51 -0.75 4.63 4.51 1sp3A1 ASP 214 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1sp3A1 ASP 214 HB3 -0.00 -0.02 -0.18 -0.04 2.70 2.46 1sp3A1 SER 215 H 0.02 0.15 0.14 -0.55 8.46 8.22 1sp3A1 SER 215 HA 0.02 0.12 0.43 -0.75 4.49 4.31 1sp3A1 SER 215 HB2 0.04 0.03 0.14 -0.04 3.95 4.12 1sp3A1 SER 215 HB3 0.03 0.02 0.15 -0.04 3.93 4.09 1sp3A1 ALA 216 H 0.00 -0.02 -0.54 -0.55 8.40 7.30 1sp3A1 ALA 216 HA 0.02 0.18 0.74 -0.75 4.34 4.53 1sp3A1 ALA 216 HB3 0.04 0.01 0.02 -0.04 1.41 1.43 1sp3A1 PRO 217 HA -0.09 0.04 0.13 -0.51 4.44 4.01 1sp3A1 PRO 217 HB2 -0.27 -0.03 -0.00 -0.04 2.28 1.94 1sp3A1 PRO 217 HB3 -0.13 0.08 0.05 -0.04 2.02 1.97 1sp3A1 PRO 217 HG2 -1.47 -0.04 -0.13 -0.04 2.03 0.36 1sp3A1 PRO 217 HG3 -0.33 0.06 -0.05 -0.04 2.03 1.67 1sp3A1 PRO 217 HD2 -0.26 0.07 -0.04 -0.04 3.68 3.41 1sp3A1 PRO 217 HD3 -0.12 0.30 -0.47 -0.04 3.65 3.32 1sp3A1 HIS 218 H -0.17 0.09 -0.43 -0.55 8.41 7.36 1sp3A1 HIS 218 HA 0.02 0.09 0.62 -0.75 4.63 4.61 1sp3A1 HIS 218 HB2 0.03 0.05 -0.06 -0.04 3.26 3.24 1sp3A1 HIS 218 HB3 0.02 -0.12 0.06 -0.04 3.20 3.12 1sp3A1 HIS 218 HD2 0.05 0.02 -0.10 -0.04 6.97 6.89 1sp3A1 HIS 218 HE1 0.06 0.11 -0.12 -0.04 7.75 7.75 1sp3A1 SER 219 H 0.09 0.14 0.15 -0.55 8.46 8.30 1sp3A1 SER 219 HA 0.05 0.17 0.63 -0.75 4.49 4.59 1sp3A1 SER 219 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 1sp3A1 SER 219 HB3 0.03 0.06 0.12 -0.04 3.93 4.10 1sp3A1 ASN 220 H 0.08 0.05 -0.06 -0.55 8.53 8.05 1sp3A1 ASN 220 HA 0.03 0.13 0.56 -0.75 4.76 4.72 1sp3A1 ASN 220 HB2 0.01 0.09 0.09 -0.04 2.88 3.03 1sp3A1 ASN 220 HB3 -0.00 0.01 0.16 -0.04 2.79 2.92 1sp3A1 ASN 220 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.99 1sp3A1 ASN 220 HD22 -0.03 0.07 0.02 -0.04 7.74 7.76 1sp3A1 LYS 221 H 0.04 0.23 0.22 -0.55 8.42 8.35 1sp3A1 LYS 221 HA 0.07 0.14 0.07 -0.75 4.32 3.85 1sp3A1 LYS 221 HB2 0.04 0.12 0.09 -0.04 1.87 2.08 1sp3A1 LYS 221 HB3 0.04 -0.03 0.14 -0.04 1.79 1.90 1sp3A1 LYS 221 HG2 0.05 -0.06 -0.12 -0.04 1.46 1.29 1sp3A1 LYS 221 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1sp3A1 LYS 221 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1sp3A1 LYS 221 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 1sp3A1 LYS 221 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1sp3A1 LYS 221 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1sp3A1 LYS 222 H 0.04 0.04 -0.34 -0.55 8.42 7.60 1sp3A1 LYS 222 HA 0.09 0.13 0.38 -0.75 4.32 4.16 1sp3A1 LYS 222 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 1sp3A1 LYS 222 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1sp3A1 LYS 222 HG2 0.06 -0.00 -0.03 -0.04 1.46 1.44 1sp3A1 LYS 222 HG3 0.14 0.02 -0.22 -0.04 1.46 1.35 1sp3A1 LYS 222 HD2 0.18 0.02 -0.02 -0.04 1.69 1.84 1sp3A1 LYS 222 HD3 0.15 -0.00 0.10 -0.04 1.68 1.89 1sp3A1 LYS 222 HE2 0.04 -0.04 0.00 -0.04 2.99 2.96 1sp3A1 LYS 222 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1sp3A1 LEU 223 H -0.00 0.20 -0.28 -0.55 8.37 7.74 1sp3A1 LEU 223 HA -0.15 0.09 0.37 -0.75 4.35 3.90 1sp3A1 LEU 223 HB2 -0.29 0.07 0.09 -0.04 1.64 1.47 1sp3A1 LEU 223 HB3 -0.73 0.06 -0.04 -0.04 1.64 0.89 1sp3A1 LEU 223 HG -0.17 -0.12 -0.01 -0.04 1.64 1.30 1sp3A1 LEU 223 HD13 -0.29 -0.00 0.02 -0.04 0.93 0.61 1sp3A1 LEU 223 HD23 -0.34 0.01 -0.03 -0.04 0.89 0.50 1sp3A1 ASN 224 H 0.15 0.25 -0.15 -0.55 8.53 8.24 1sp3A1 ASN 224 HA 0.25 0.08 0.57 -0.75 4.76 4.91 1sp3A1 ASN 224 HB2 0.11 0.11 0.06 -0.04 2.88 3.11 1sp3A1 ASN 224 HB3 0.11 0.01 0.02 -0.04 2.79 2.88 1sp3A1 ASN 224 HD21 0.09 0.57 -0.08 -0.04 7.03 7.57 1sp3A1 ASN 224 HD22 0.08 -0.07 -0.08 -0.04 7.74 7.63 1sp3A1 THR 225 H 0.12 0.49 -0.18 -0.55 8.28 8.16 1sp3A1 THR 225 HA 0.08 0.09 0.43 -0.75 4.39 4.24 1sp3A1 THR 225 HB 0.05 -0.02 0.10 -0.04 4.32 4.41 1sp3A1 THR 225 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 1sp3A1 HIS 226 H 0.31 0.35 -0.38 -0.55 8.41 8.14 1sp3A1 HIS 226 HA 0.08 0.01 0.40 -0.75 4.63 4.36 1sp3A1 HIS 226 HB2 0.01 0.29 0.16 -0.04 3.26 3.68 1sp3A1 HIS 226 HB3 0.02 -0.08 0.03 -0.04 3.20 3.13 1sp3A1 HIS 226 HD2 0.07 -0.02 -0.03 -0.04 6.97 6.94 1sp3A1 HIS 226 HE1 0.02 -0.09 -0.06 -0.04 7.75 7.57 1sp3A1 THR 227 H 0.16 0.45 -0.31 -0.55 8.28 8.03 1sp3A1 THR 227 HA 0.10 0.24 0.28 -0.75 4.39 4.26 1sp3A1 THR 227 HB 0.09 -0.09 0.17 -0.04 4.32 4.46 1sp3A1 THR 227 HG23 0.18 0.03 0.13 -0.04 1.22 1.51 1sp3A1 ALA 228 H 0.12 0.34 -0.33 -0.55 8.40 7.98 1sp3A1 ALA 228 HA 0.13 0.06 0.58 -0.75 4.34 4.36 1sp3A1 ALA 228 HB3 0.12 0.00 0.08 -0.04 1.41 1.57 1sp3A1 THR 229 H 0.15 0.42 -0.27 -0.55 8.28 8.03 1sp3A1 THR 229 HA 0.18 0.26 0.94 -0.75 4.39 5.01 1sp3A1 THR 229 HB 0.16 0.07 0.07 -0.04 4.32 4.59 1sp3A1 THR 229 HG23 0.30 -0.03 -0.08 -0.04 1.22 1.37 1sp3A1 VAL 230 H 0.08 0.55 0.24 -0.55 8.24 8.56 1sp3A1 VAL 230 HA -0.10 0.06 0.98 -0.75 4.13 4.32 1sp3A1 VAL 230 HB 0.05 0.02 0.04 -0.04 2.12 2.18 1sp3A1 VAL 230 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.74 1sp3A1 VAL 230 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 1sp3A1 ALA 231 H -0.25 0.57 0.19 -0.55 8.40 8.37 1sp3A1 ALA 231 HA -0.23 0.10 0.40 -0.75 4.34 3.85 1sp3A1 ALA 231 HB3 -0.97 -0.02 0.05 -0.04 1.41 0.43 1sp3A1 CYS 232 H -0.07 0.16 0.18 -0.55 8.50 8.23 1sp3A1 CYS 232 HA 0.09 0.11 0.33 -0.75 4.58 4.36 1sp3A1 CYS 232 HB2 0.02 -0.03 0.00 -0.04 2.97 2.93 1sp3A1 CYS 232 HB3 0.08 0.03 0.01 -0.04 2.97 3.05 1sp3A1 GLN 233 H -0.07 0.05 -0.21 -0.55 8.47 7.70 1sp3A1 GLN 233 HA 0.04 0.04 0.26 -0.75 4.36 3.96 1sp3A1 GLN 233 HB2 -0.05 -0.08 0.06 -0.04 2.15 2.04 1sp3A1 GLN 233 HB3 0.00 0.20 0.03 -0.04 2.02 2.21 1sp3A1 GLN 233 HG2 0.02 0.14 0.11 -0.04 2.40 2.63 1sp3A1 GLN 233 HG3 0.01 -0.00 0.02 -0.04 2.39 2.38 1sp3A1 GLN 233 HE21 0.19 -0.05 0.00 -0.04 6.97 7.07 1sp3A1 GLN 233 HE22 0.07 0.07 -0.00 -0.04 7.69 7.79 1sp3A1 THR 234 H -0.10 0.24 -0.37 -0.55 8.28 7.49 1sp3A1 THR 234 HA 0.09 0.08 0.36 -0.75 4.39 4.17 1sp3A1 THR 234 HB -0.13 0.13 0.06 -0.04 4.32 4.34 1sp3A1 THR 234 HG23 -0.30 -0.02 -0.23 -0.04 1.22 0.62 1sp3A1 CYS 235 H -0.12 0.26 -0.13 -0.55 8.50 7.97 1sp3A1 CYS 235 HA -0.20 0.06 0.60 -0.75 4.58 4.28 1sp3A1 CYS 235 HB2 -0.35 0.06 0.07 -0.04 2.97 2.71 1sp3A1 CYS 235 HB3 -0.41 0.01 0.05 -0.04 2.97 2.58 1sp3A1 HIS 236 H 0.00 0.35 -0.28 -0.55 8.41 7.94 1sp3A1 HIS 236 HA -0.01 0.10 0.47 -0.75 4.63 4.43 1sp3A1 HIS 236 HB2 -0.01 0.12 -0.04 -0.04 3.26 3.29 1sp3A1 HIS 236 HB3 0.00 -0.07 0.04 -0.04 3.20 3.12 1sp3A1 HIS 236 HD2 0.00 0.06 0.02 -0.04 6.97 7.01 1sp3A1 HIS 236 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.65 1sp3A1 ILE 237 H 0.04 0.46 -0.25 -0.55 8.25 7.95 1sp3A1 ILE 237 HA 0.08 0.20 0.64 -0.75 4.18 4.35 1sp3A1 ILE 237 HB 0.06 0.02 0.08 -0.04 1.89 2.01 1sp3A1 ILE 237 HG12 0.07 -0.03 -0.43 -0.04 1.49 1.07 1sp3A1 ILE 237 HG13 0.07 -0.08 -0.24 -0.04 1.21 0.91 1sp3A1 ILE 237 HG23 0.11 0.02 -0.14 -0.04 0.93 0.87 1sp3A1 ILE 237 HD13 0.00 0.07 -0.33 -0.04 0.88 0.58 1sp3A1 PRO 238 HA -0.18 0.08 0.35 -0.51 4.44 4.17 1sp3A1 PRO 238 HB2 -0.47 -0.05 -0.05 -0.04 2.28 1.66 1sp3A1 PRO 238 HB3 -0.18 -0.02 0.09 -0.04 2.02 1.87 1sp3A1 PRO 238 HG2 0.18 -0.05 0.01 -0.04 2.03 2.13 1sp3A1 PRO 238 HG3 0.04 0.43 0.04 -0.04 2.03 2.50 1sp3A1 PRO 238 HD2 0.07 0.14 -0.05 -0.04 3.68 3.81 1sp3A1 PRO 238 HD3 0.01 0.12 -0.25 -0.04 3.65 3.48 1sp3A1 PHE 239 H 0.12 0.20 -0.29 -0.55 8.34 7.83 1sp3A1 PHE 239 HA -0.03 0.35 0.64 -0.75 4.62 4.82 1sp3A1 PHE 239 HB2 -0.02 -0.07 -0.11 -0.04 3.15 2.92 1sp3A1 PHE 239 HB3 -0.09 -0.04 -0.19 -0.04 3.06 2.70 1sp3A1 PHE 239 HD2 -0.06 -0.03 -0.44 -0.04 7.28 6.71 1sp3A1 PHE 239 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1sp3A1 PHE 239 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.15 1sp3A1 PHE 240 H -0.15 0.66 0.15 -0.55 8.34 8.44 1sp3A1 PHE 240 HA 0.06 0.15 0.58 -0.75 4.62 4.66 1sp3A1 PHE 240 HB2 0.04 -0.09 -0.20 -0.04 3.15 2.86 1sp3A1 PHE 240 HB3 0.04 0.10 -0.14 -0.04 3.06 3.02 1sp3A1 PHE 240 HD2 0.00 0.03 -0.22 -0.04 7.28 7.05 1sp3A1 PHE 240 HE2 -0.03 0.05 -0.26 -0.04 7.38 7.10 1sp3A1 PHE 240 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 1sp3A1 ALA 241 H 0.29 0.66 0.18 -0.55 8.40 8.98 1sp3A1 ALA 241 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1sp3A1 ALA 241 HB3 -0.01 0.06 0.17 -0.04 1.41 1.58 1sp3A1 LYS 242 H 0.02 0.14 -0.19 -0.55 8.42 7.84 1sp3A1 LYS 242 HA -0.08 0.11 0.37 -0.75 4.32 3.96 1sp3A1 LYS 242 HB2 -0.01 -0.08 0.04 -0.04 1.87 1.78 1sp3A1 LYS 242 HB3 -0.04 -0.00 -0.10 -0.04 1.79 1.61 1sp3A1 LYS 242 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1sp3A1 LYS 242 HG3 0.07 -0.01 -0.26 -0.04 1.46 1.22 1sp3A1 LYS 242 HD2 0.04 -0.04 0.10 -0.04 1.69 1.74 1sp3A1 LYS 242 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1sp3A1 LYS 242 HE2 0.11 -0.12 0.02 -0.04 2.99 2.96 1sp3A1 LYS 242 HE3 0.13 0.27 0.10 -0.04 2.99 3.45 1sp3A1 ASN 243 H -0.07 0.01 -0.22 -0.55 8.53 7.71 1sp3A1 ASN 243 HA -0.08 0.25 0.70 -0.75 4.76 4.88 1sp3A1 ASN 243 HB2 -0.08 -0.06 -0.02 -0.04 2.88 2.67 1sp3A1 ASN 243 HB3 -0.07 0.03 0.03 -0.04 2.79 2.74 1sp3A1 ASN 243 HD21 -0.05 -0.02 -0.09 -0.04 7.03 6.84 1sp3A1 ASN 243 HD22 -0.07 -0.06 -0.08 -0.04 7.74 7.49 1sp3A1 GLU 244 H -0.10 0.16 -0.16 -0.55 8.60 7.95 1sp3A1 GLU 244 HA -0.18 0.16 0.67 -0.75 4.29 4.19 1sp3A1 GLU 244 HB2 -0.10 -0.13 -0.36 -0.04 2.09 1.46 1sp3A1 GLU 244 HB3 -0.08 -0.01 -0.03 -0.04 1.99 1.83 1sp3A1 GLU 244 HG2 -0.08 0.14 -0.08 -0.04 2.34 2.28 1sp3A1 GLU 244 HG3 -0.12 0.05 0.02 -0.04 2.34 2.25 1sp3A1 PRO 245 HA -0.08 0.23 0.25 -0.51 4.44 4.33 1sp3A1 PRO 245 HB2 -0.08 0.00 -0.09 -0.04 2.28 2.06 1sp3A1 PRO 245 HB3 -0.00 -0.05 -0.14 -0.04 2.02 1.78 1sp3A1 PRO 245 HG2 -0.47 0.02 -0.00 -0.04 2.03 1.53 1sp3A1 PRO 245 HG3 -1.26 0.02 -0.04 -0.04 2.03 0.71 1sp3A1 PRO 245 HD2 -0.27 0.12 0.14 -0.04 3.68 3.63 1sp3A1 PRO 245 HD3 -0.39 0.15 0.19 -0.04 3.65 3.57 1sp3A1 THR 246 H 0.14 0.65 0.42 -0.55 8.28 8.94 1sp3A1 THR 246 HA 0.24 0.20 0.88 -0.75 4.39 4.95 1sp3A1 THR 246 HB 0.06 0.18 -0.35 -0.04 4.32 4.17 1sp3A1 THR 246 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.21 1sp3A1 LYS 247 H -0.21 0.19 0.11 -0.55 8.42 7.95 1sp3A1 LYS 247 HA -0.96 0.10 0.62 -0.75 4.32 3.32 1sp3A1 LYS 247 HB2 -1.27 -0.03 0.06 -0.04 1.87 0.60 1sp3A1 LYS 247 HB3 -0.24 0.02 0.10 -0.04 1.79 1.63 1sp3A1 LYS 247 HG2 -0.14 -0.00 -0.21 -0.04 1.46 1.07 1sp3A1 LYS 247 HG3 -1.11 -0.01 0.05 -0.04 1.46 0.35 1sp3A1 LYS 247 HD2 -0.04 -0.02 -0.09 -0.04 1.69 1.50 1sp3A1 LYS 247 HD3 -0.57 0.04 -0.09 -0.04 1.68 1.03 1sp3A1 LYS 247 HE2 -2.00 -0.00 -0.08 -0.04 2.99 0.87 1sp3A1 LYS 247 HE3 -1.15 -0.02 -0.06 -0.04 2.99 1.72 1sp3A1 MET 248 H -0.20 0.73 0.52 -0.55 8.47 8.98 1sp3A1 MET 248 HA 0.13 0.21 0.98 -0.75 4.52 5.09 1sp3A1 MET 248 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 1sp3A1 MET 248 HB3 0.01 -0.01 0.10 -0.04 2.03 2.09 1sp3A1 MET 248 HG2 0.04 0.07 -0.18 -0.04 2.63 2.51 1sp3A1 MET 248 HG3 0.04 -0.04 -0.11 -0.04 2.56 2.41 1sp3A1 MET 248 HE3 0.08 -0.01 0.08 -0.04 2.10 2.20 1sp3A1 GLN 249 H -0.10 0.23 0.37 -0.55 8.47 8.42 1sp3A1 GLN 249 HA -0.34 0.46 1.01 -0.75 4.36 4.74 1sp3A1 GLN 249 HB2 -0.02 -0.11 -0.02 -0.04 2.15 1.95 1sp3A1 GLN 249 HB3 -0.06 -0.01 -0.05 -0.04 2.02 1.86 1sp3A1 GLN 249 HG2 -0.08 0.14 -0.19 -0.04 2.40 2.23 1sp3A1 GLN 249 HG3 -0.04 -0.11 -0.28 -0.04 2.39 1.92 1sp3A1 GLN 249 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 1sp3A1 GLN 249 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1sp3A1 TRP 250 H -0.08 0.55 0.35 -0.55 7.97 8.25 1sp3A1 TRP 250 HA 0.08 0.25 0.78 -0.75 4.62 4.98 1sp3A1 TRP 250 HB2 0.08 -0.05 -0.06 -0.04 3.23 3.16 1sp3A1 TRP 250 HB3 -0.00 0.14 0.26 -0.04 3.23 3.59 1sp3A1 TRP 250 HD1 -0.44 -0.11 -0.58 -0.04 7.22 6.06 1sp3A1 TRP 250 HE1 -1.69 0.38 -0.00 -0.04 10.20 8.84 1sp3A1 TRP 250 HE3 0.09 -0.00 -0.02 -0.04 7.59 7.62 1sp3A1 TRP 250 HZ2 -0.33 -0.02 -0.10 -0.04 7.44 6.95 1sp3A1 TRP 250 HZ3 0.30 -0.05 -0.09 -0.04 7.13 7.26 1sp3A1 TRP 250 HH2 0.32 -0.03 -0.15 -0.04 7.19 7.28 1sp3A1 ASP 251 H 0.11 0.77 0.21 -0.55 8.40 8.94 1sp3A1 ASP 251 HA 0.14 -0.07 0.98 -0.75 4.63 4.93 1sp3A1 ASP 251 HB2 0.04 0.05 0.05 -0.04 2.71 2.82 1sp3A1 ASP 251 HB3 0.03 -0.04 0.29 -0.04 2.70 2.93 1sp3A1 TRP 252 H 0.35 0.67 0.34 -0.55 7.97 8.79 1sp3A1 TRP 252 HA 0.34 0.36 0.54 -0.75 4.62 5.10 1sp3A1 TRP 252 HB2 0.05 0.16 0.28 -0.04 3.23 3.67 1sp3A1 TRP 252 HB3 0.17 -0.09 0.05 -0.04 3.23 3.32 1sp3A1 TRP 252 HD1 -0.30 0.12 0.10 -0.04 7.22 7.11 1sp3A1 TRP 252 HE1 -0.97 0.41 -0.03 -0.04 10.20 9.56 1sp3A1 TRP 252 HE3 0.68 -0.09 0.03 -0.04 7.59 8.17 1sp3A1 TRP 252 HZ2 -0.21 -0.00 -0.05 -0.04 7.44 7.14 1sp3A1 TRP 252 HZ3 0.64 0.15 0.13 -0.04 7.13 8.01 1sp3A1 TRP 252 HH2 0.59 -0.08 -0.00 -0.04 7.19 7.66 1sp3A1 SER 253 H -0.12 0.04 -0.23 -0.55 8.46 7.60 1sp3A1 SER 253 HA -2.17 0.08 0.21 -0.75 4.49 1.85 1sp3A1 SER 253 HB2 -0.40 0.04 -0.00 -0.04 3.95 3.54 1sp3A1 SER 253 HB3 -0.39 -0.04 -0.01 -0.04 3.93 3.45 1sp3A1 THR 254 H -0.01 0.07 -0.30 -0.55 8.28 7.49 1sp3A1 THR 254 HA 0.08 0.16 0.63 -0.75 4.39 4.51 1sp3A1 THR 254 HB 0.13 -0.00 0.07 -0.04 4.32 4.47 1sp3A1 THR 254 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1sp3A1 ALA 255 H 0.28 0.42 -0.47 -0.55 8.40 8.09 1sp3A1 ALA 255 HA 0.28 -0.03 0.33 -0.75 4.34 4.17 1sp3A1 ALA 255 HB3 0.72 0.03 -0.16 -0.04 1.41 1.95 1sp3A1 GLY 256 H 0.26 0.40 0.37 -0.55 8.43 8.92 1sp3A1 GLY 256 HA2 -0.03 -0.00 0.29 -0.51 4.01 3.75 1sp3A1 GLY 256 HA3 0.32 0.13 0.44 -0.51 4.01 4.39 1sp3A1 ASP 257 H 0.24 0.17 -0.03 -0.55 8.40 8.23 1sp3A1 ASP 257 HA 0.02 0.19 0.86 -0.75 4.63 4.94 1sp3A1 ASP 257 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1sp3A1 ASP 257 HB3 -0.03 -0.17 0.05 -0.04 2.70 2.51 1sp3A1 ASP 258 H -0.02 0.14 0.11 -0.55 8.40 8.08 1sp3A1 ASP 258 HA -0.01 0.22 0.79 -0.75 4.63 4.87 1sp3A1 ASP 258 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1sp3A1 ASP 258 HB3 -0.03 -0.00 0.17 -0.04 2.70 2.80 1sp3A1 LYS 259 H -0.06 0.00 -0.34 -0.55 8.42 7.47 1sp3A1 LYS 259 HA -0.05 0.10 0.62 -0.75 4.32 4.24 1sp3A1 LYS 259 HB2 -0.14 0.05 0.09 -0.04 1.87 1.82 1sp3A1 LYS 259 HB3 -0.12 -0.05 0.06 -0.04 1.79 1.64 1sp3A1 LYS 259 HG2 -0.36 -0.07 -0.12 -0.04 1.46 0.86 1sp3A1 LYS 259 HG3 -0.58 0.11 -0.23 -0.04 1.46 0.72 1sp3A1 LYS 259 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.39 1sp3A1 LYS 259 HD3 -0.32 -0.00 -0.03 -0.04 1.68 1.29 1sp3A1 LYS 259 HE2 -1.26 0.01 -0.09 -0.04 2.99 1.60 1sp3A1 LYS 259 HE3 -0.36 -0.00 -0.04 -0.04 2.99 2.54 1sp3A1 PRO 260 HA 0.03 0.05 0.34 -0.51 4.44 4.34 1sp3A1 PRO 260 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1sp3A1 PRO 260 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1sp3A1 PRO 260 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1sp3A1 PRO 260 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1sp3A1 PRO 260 HD2 -0.06 0.08 0.17 -0.04 3.68 3.82 1sp3A1 PRO 260 HD3 -0.04 0.13 0.23 -0.04 3.65 3.93 1sp3A1 GLU 261 H 0.07 0.13 0.10 -0.55 8.60 8.36 1sp3A1 GLU 261 HA 0.25 0.13 0.65 -0.75 4.29 4.57 1sp3A1 GLU 261 HB2 0.01 -0.05 0.27 -0.04 2.09 2.28 1sp3A1 GLU 261 HB3 -0.15 0.16 0.27 -0.04 1.99 2.23 1sp3A1 GLU 261 HG2 0.12 0.03 -0.08 -0.04 2.34 2.36 1sp3A1 GLU 261 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 1sp3A1 THR 262 H 0.15 0.36 -0.04 -0.55 8.28 8.20 1sp3A1 THR 262 HA 0.07 0.03 0.22 -0.75 4.39 3.97 1sp3A1 THR 262 HB 0.05 0.04 0.05 -0.04 4.32 4.42 1sp3A1 THR 262 HG23 0.03 0.07 -0.03 -0.04 1.22 1.25 1sp3A1 VAL 263 H 0.01 0.18 0.17 -0.55 8.24 8.05 1sp3A1 VAL 263 HA -0.06 0.21 0.86 -0.75 4.13 4.39 1sp3A1 VAL 263 HB -0.17 -0.03 -0.03 -0.04 2.12 1.85 1sp3A1 VAL 263 HG13 -0.41 0.03 -0.29 -0.04 0.97 0.27 1sp3A1 VAL 263 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1sp3A1 ASP 264 H -0.09 0.72 0.17 -0.55 8.40 8.65 1sp3A1 ASP 264 HA -0.01 0.10 0.53 -0.75 4.63 4.49 1sp3A1 ASP 264 HB2 -0.15 0.35 0.16 -0.04 2.71 3.02 1sp3A1 ASP 264 HB3 -0.09 -0.58 -0.17 -0.04 2.70 1.82 1sp3A1 GLN 265 H -0.16 0.19 0.14 -0.55 8.47 8.09 1sp3A1 GLN 265 HA -0.19 0.11 0.56 -0.75 4.36 4.08 1sp3A1 GLN 265 HB2 -0.98 0.05 -0.14 -0.04 2.15 1.03 1sp3A1 GLN 265 HB3 -0.35 0.04 0.11 -0.04 2.02 1.78 1sp3A1 GLN 265 HG2 -0.21 0.03 0.10 -0.04 2.40 2.28 1sp3A1 GLN 265 HG3 -0.29 -0.08 0.14 -0.04 2.39 2.11 1sp3A1 GLN 265 HE21 -0.23 0.03 -0.00 -0.04 6.97 6.73 1sp3A1 GLN 265 HE22 -0.35 -0.00 0.01 -0.04 7.69 7.30 1sp3A1 TYR 266 H -0.14 -0.03 -0.44 -0.55 8.29 7.13 1sp3A1 TYR 266 HA -0.11 0.30 0.80 -0.75 4.56 4.79 1sp3A1 TYR 266 HB2 -0.23 -0.09 -0.05 -0.04 3.06 2.66 1sp3A1 TYR 266 HB3 -0.17 0.08 0.12 -0.04 2.98 2.98 1sp3A1 TYR 266 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.97 1sp3A1 TYR 266 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.74 1sp3A1 GLY 267 H -0.12 0.45 -0.28 -0.55 8.43 7.93 1sp3A1 GLY 267 HA2 -0.16 0.04 0.26 -0.51 4.01 3.64 1sp3A1 GLY 267 HA3 -0.14 0.10 0.35 -0.51 4.01 3.81 1sp3A1 LYS 268 H -0.27 -0.08 -0.45 -0.55 8.42 7.07 1sp3A1 LYS 268 HA -0.48 0.21 0.82 -0.75 4.32 4.12 1sp3A1 LYS 268 HB2 -1.02 -0.11 -0.15 -0.04 1.87 0.54 1sp3A1 LYS 268 HB3 -1.77 0.09 -0.11 -0.04 1.79 -0.04 1sp3A1 LYS 268 HG2 -0.59 -0.01 -0.16 -0.04 1.46 0.65 1sp3A1 LYS 268 HG3 -1.55 -0.01 -0.12 -0.04 1.46 -0.26 1sp3A1 LYS 268 HD2 -1.39 -0.01 -0.04 -0.04 1.69 0.21 1sp3A1 LYS 268 HD3 -0.61 0.05 -0.11 -0.04 1.68 0.98 1sp3A1 LYS 268 HE2 -0.47 0.01 -0.04 -0.04 2.99 2.45 1sp3A1 LYS 268 HE3 -0.97 0.05 -0.08 -0.04 2.99 1.95 1sp3A1 HIS 269 H -0.05 0.13 0.09 -0.55 8.41 8.03 1sp3A1 HIS 269 HA 0.06 0.27 0.46 -0.75 4.63 4.68 1sp3A1 HIS 269 HB2 0.16 -0.06 0.10 -0.04 3.26 3.42 1sp3A1 HIS 269 HB3 0.14 0.05 -0.08 -0.04 3.20 3.26 1sp3A1 HIS 269 HD2 -0.03 -0.04 0.05 -0.04 6.97 6.91 1sp3A1 HIS 269 HE1 -0.00 0.03 0.07 -0.04 7.75 7.81 1sp3A1 THR 270 H 0.20 0.51 0.13 -0.55 8.28 8.56 1sp3A1 THR 270 HA 0.38 0.19 0.90 -0.75 4.39 5.10 1sp3A1 THR 270 HB 0.13 0.03 0.08 -0.04 4.32 4.52 1sp3A1 THR 270 HG23 0.19 -0.00 -0.12 -0.04 1.22 1.24 1sp3A1 TYR 271 H 0.20 0.29 0.08 -0.55 8.29 8.31 1sp3A1 TYR 271 HA -0.24 0.30 0.58 -0.75 4.56 4.44 1sp3A1 TYR 271 HB2 -0.05 0.01 0.00 -0.04 3.06 2.99 1sp3A1 TYR 271 HB3 -0.02 -0.07 0.14 -0.04 2.98 2.99 1sp3A1 TYR 271 HD2 -0.08 -0.01 -0.30 -0.04 7.15 6.71 1sp3A1 TYR 271 HE2 -0.03 0.07 -0.24 -0.04 6.85 6.60 1sp3A1 GLN 272 H -1.04 0.65 0.18 -0.55 8.47 7.71 1sp3A1 GLN 272 HA -0.41 0.16 0.48 -0.75 4.36 3.84 1sp3A1 GLN 272 HB2 -0.32 -0.00 0.01 -0.04 2.15 1.80 1sp3A1 GLN 272 HB3 -0.25 -0.10 0.03 -0.04 2.02 1.66 1sp3A1 GLN 272 HG2 -0.45 0.08 0.16 -0.04 2.40 2.14 1sp3A1 GLN 272 HG3 -0.12 0.01 -0.38 -0.04 2.39 1.86 1sp3A1 GLN 272 HE21 -0.12 0.02 -0.01 -0.04 6.97 6.82 1sp3A1 GLN 272 HE22 -0.32 0.01 0.03 -0.04 7.69 7.38 1sp3A1 LYS 273 H -0.21 0.23 0.13 -0.55 8.42 8.02 1sp3A1 LYS 273 HA -0.03 0.08 0.37 -0.75 4.32 3.99 1sp3A1 LYS 273 HB2 -0.03 0.14 0.15 -0.04 1.87 2.10 1sp3A1 LYS 273 HB3 -0.08 -0.05 0.13 -0.04 1.79 1.75 1sp3A1 LYS 273 HG2 -0.53 -0.02 -0.20 -0.04 1.46 0.66 1sp3A1 LYS 273 HG3 -0.17 0.02 -0.12 -0.04 1.46 1.14 1sp3A1 LYS 273 HD2 -0.26 0.03 -0.19 -0.04 1.69 1.22 1sp3A1 LYS 273 HD3 -0.30 -0.04 -0.05 -0.04 1.68 1.25 1sp3A1 LYS 273 HE2 -2.31 0.02 -0.11 -0.04 2.99 0.55 1sp3A1 LYS 273 HE3 -1.38 0.04 -0.14 -0.04 2.99 1.47 1sp3A1 LYS 274 H -0.01 0.04 -0.15 -0.55 8.42 7.75 1sp3A1 LYS 274 HA 0.75 0.13 0.29 -0.75 4.32 4.73 1sp3A1 LYS 274 HB2 -0.13 -0.06 0.01 -0.04 1.87 1.65 1sp3A1 LYS 274 HB3 -0.36 0.02 -0.03 -0.04 1.79 1.38 1sp3A1 LYS 274 HG2 0.22 0.12 0.08 -0.04 1.46 1.83 1sp3A1 LYS 274 HG3 0.12 -0.05 0.05 -0.04 1.46 1.53 1sp3A1 LYS 274 HD2 -0.49 -0.03 -0.01 -0.04 1.69 1.13 1sp3A1 LYS 274 HD3 -0.78 -0.02 0.03 -0.04 1.68 0.86 1sp3A1 LYS 274 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.86 1sp3A1 LYS 274 HE3 -0.19 -0.03 0.01 -0.04 2.99 2.74 1sp3A1 LYS 275 H -0.05 0.13 -0.42 -0.55 8.42 7.53 1sp3A1 LYS 275 HA 0.33 0.25 1.05 -0.75 4.32 5.20 1sp3A1 LYS 275 HB2 -0.14 -0.04 -0.14 -0.04 1.87 1.52 1sp3A1 LYS 275 HB3 -0.09 0.03 -0.14 -0.04 1.79 1.54 1sp3A1 LYS 275 HG2 0.76 0.07 -0.16 -0.04 1.46 2.09 1sp3A1 LYS 275 HG3 0.14 -0.13 -0.51 -0.04 1.46 0.91 1sp3A1 LYS 275 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.52 1sp3A1 LYS 275 HD3 0.11 0.03 -0.13 -0.04 1.68 1.64 1sp3A1 LYS 275 HE2 -0.21 0.02 -0.10 -0.04 2.99 2.65 1sp3A1 LYS 275 HE3 -0.37 -0.05 -0.10 -0.04 2.99 2.44 1sp3A1 GLY 276 H -0.39 0.58 0.19 -0.55 8.43 8.27 1sp3A1 GLY 276 HA2 0.02 -0.06 0.02 -0.51 4.01 3.47 1sp3A1 GLY 276 HA3 -0.02 0.38 0.84 -0.51 4.01 4.70 1sp3A1 ASN 277 H -0.09 0.37 0.30 -0.55 8.53 8.57 1sp3A1 ASN 277 HA -0.29 0.28 0.99 -0.75 4.76 4.98 1sp3A1 ASN 277 HB2 -0.01 -0.14 0.15 -0.04 2.88 2.85 1sp3A1 ASN 277 HB3 -0.02 0.08 -0.02 -0.04 2.79 2.79 1sp3A1 ASN 277 HD21 0.07 -0.09 -0.01 -0.04 7.03 6.97 1sp3A1 ASN 277 HD22 0.06 0.18 0.09 -0.04 7.74 8.03 1sp3A1 PHE 278 H -0.14 0.56 0.20 -0.55 8.34 8.41 1sp3A1 PHE 278 HA -0.22 0.34 0.92 -0.75 4.62 4.90 1sp3A1 PHE 278 HB2 0.11 0.10 0.04 -0.04 3.15 3.36 1sp3A1 PHE 278 HB3 -0.59 -0.02 0.02 -0.04 3.06 2.43 1sp3A1 PHE 278 HD2 -0.27 0.20 -0.14 -0.04 7.28 7.03 1sp3A1 PHE 278 HE2 -1.80 -0.01 -0.23 -0.04 7.38 5.30 1sp3A1 PHE 278 HZ -0.88 -0.05 -0.22 -0.04 7.32 6.13 1sp3A1 VAL 279 H -0.08 0.36 0.34 -0.55 8.24 8.31 1sp3A1 VAL 279 HA 0.14 0.13 0.61 -0.75 4.13 4.26 1sp3A1 VAL 279 HB -0.01 -0.08 0.15 -0.04 2.12 2.13 1sp3A1 VAL 279 HG13 0.07 0.02 0.00 -0.04 0.97 1.02 1sp3A1 VAL 279 HG23 0.04 0.01 -0.11 -0.04 0.95 0.84 1sp3A1 TRP 280 H 0.38 0.19 0.14 -0.55 7.97 8.15 1sp3A1 TRP 280 HA 0.03 0.32 1.01 -0.75 4.62 5.23 1sp3A1 TRP 280 HB2 0.10 -0.09 -0.01 -0.04 3.23 3.19 1sp3A1 TRP 280 HB3 0.02 0.02 -0.10 -0.04 3.23 3.13 1sp3A1 TRP 280 HD1 0.08 -0.01 -0.27 -0.04 7.22 6.98 1sp3A1 TRP 280 HE1 0.05 0.38 -0.10 -0.04 10.20 10.49 1sp3A1 TRP 280 HE3 -0.07 -0.01 -0.64 -0.04 7.59 6.83 1sp3A1 TRP 280 HZ2 -0.47 -0.01 -0.08 -0.04 7.44 6.84 1sp3A1 TRP 280 HZ3 -0.12 0.11 -0.11 -0.04 7.13 6.97 1sp3A1 TRP 280 HH2 -0.23 0.01 -0.07 -0.04 7.19 6.85 1sp3A1 GLU 281 H 0.21 0.67 0.32 -0.55 8.60 9.26 1sp3A1 GLU 281 HA 0.17 0.07 0.66 -0.75 4.29 4.43 1sp3A1 GLU 281 HB2 0.07 -0.03 -0.20 -0.04 2.09 1.89 1sp3A1 GLU 281 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1sp3A1 GLU 281 HG2 0.01 0.17 -0.01 -0.04 2.34 2.48 1sp3A1 GLU 281 HG3 0.07 -0.03 0.10 -0.04 2.34 2.44 1sp3A1 LYS 282 H 0.04 0.21 0.13 -0.55 8.42 8.24 1sp3A1 LYS 282 HA -0.12 0.21 0.77 -0.75 4.32 4.42 1sp3A1 LYS 282 HB2 -0.46 -0.12 -0.09 -0.04 1.87 1.16 1sp3A1 LYS 282 HB3 -0.11 0.04 -0.07 -0.04 1.79 1.61 1sp3A1 LYS 282 HG2 -0.19 0.18 -0.24 -0.04 1.46 1.18 1sp3A1 LYS 282 HG3 -0.36 -0.14 -0.37 -0.04 1.46 0.54 1sp3A1 LYS 282 HD2 -0.35 0.00 -0.18 -0.04 1.69 1.12 1sp3A1 LYS 282 HD3 -0.24 -0.06 -0.12 -0.04 1.68 1.22 1sp3A1 LYS 282 HE2 -0.09 -0.03 -0.12 -0.04 2.99 2.71 1sp3A1 LYS 282 HE3 -0.13 0.18 -0.26 -0.04 2.99 2.73 1sp3A1 MET 283 H -0.14 0.83 0.17 -0.55 8.47 8.78 1sp3A1 MET 283 HA -0.16 0.04 0.20 -0.75 4.52 3.85 1sp3A1 MET 283 HB2 -0.18 -0.03 -0.18 -0.04 2.15 1.72 1sp3A1 MET 283 HB3 -0.19 0.06 0.11 -0.04 2.03 1.97 1sp3A1 MET 283 HG2 -0.48 -0.06 -0.00 -0.04 2.63 2.05 1sp3A1 MET 283 HG3 -0.95 0.02 -0.02 -0.04 2.56 1.56 1sp3A1 MET 283 HE3 -0.72 -0.01 -0.05 -0.04 2.10 1.28 1sp3A1 VAL 284 H -0.33 0.67 0.06 -0.55 8.24 8.09 1sp3A1 VAL 284 HA -0.13 0.12 0.40 -0.75 4.13 3.77 1sp3A1 VAL 284 HB -1.88 -0.11 -0.13 -0.04 2.12 -0.05 1sp3A1 VAL 284 HG13 -0.21 0.07 -0.14 -0.04 0.97 0.65 1sp3A1 VAL 284 HG23 -0.22 -0.01 -0.37 -0.04 0.95 0.31 1sp3A1 LYS 285 H -0.01 0.11 0.20 -0.55 8.42 8.17 1sp3A1 LYS 285 HA -0.17 0.32 0.83 -0.75 4.32 4.55 1sp3A1 LYS 285 HB2 -0.03 -0.10 0.14 -0.04 1.87 1.84 1sp3A1 LYS 285 HB3 -0.07 0.14 0.12 -0.04 1.79 1.94 1sp3A1 LYS 285 HG2 -0.39 0.14 0.12 -0.04 1.46 1.28 1sp3A1 LYS 285 HG3 0.13 -0.04 0.11 -0.04 1.46 1.61 1sp3A1 LYS 285 HD2 0.03 -0.05 0.06 -0.04 1.69 1.69 1sp3A1 LYS 285 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 1sp3A1 LYS 285 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.95 1sp3A1 LYS 285 HE3 0.24 0.02 0.03 -0.04 2.99 3.24 1sp3A1 PRO 286 HA 0.19 0.09 0.59 -0.51 4.44 4.79 1sp3A1 PRO 286 HB2 -0.61 -0.01 -0.07 -0.04 2.28 1.55 1sp3A1 PRO 286 HB3 -0.12 -0.12 0.02 -0.04 2.02 1.76 1sp3A1 PRO 286 HG2 0.04 0.21 -0.01 -0.04 2.03 2.23 1sp3A1 PRO 286 HG3 0.27 -0.07 -0.11 -0.04 2.03 2.08 1sp3A1 PRO 286 HD2 -0.05 0.12 0.19 -0.04 3.68 3.90 1sp3A1 PRO 286 HD3 -0.01 0.23 0.14 -0.04 3.65 3.98 1sp3A1 GLN 287 H -0.16 0.39 0.33 -0.55 8.47 8.48 1sp3A1 GLN 287 HA -0.22 0.15 0.78 -0.75 4.36 4.31 1sp3A1 GLN 287 HB2 -0.30 -0.04 0.01 -0.04 2.15 1.78 1sp3A1 GLN 287 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 1sp3A1 GLN 287 HG2 -0.15 0.03 0.05 -0.04 2.40 2.29 1sp3A1 GLN 287 HG3 -0.37 -0.05 0.04 -0.04 2.39 1.97 1sp3A1 GLN 287 HE21 0.04 -0.03 0.02 -0.04 6.97 6.95 1sp3A1 GLN 287 HE22 -0.18 -0.02 -0.01 -0.04 7.69 7.43 1sp3A1 TYR 288 H 0.12 0.15 0.15 -0.55 8.29 8.15 1sp3A1 TYR 288 HA 0.21 0.35 0.90 -0.75 4.56 5.26 1sp3A1 TYR 288 HB2 -0.09 -0.09 0.03 -0.04 3.06 2.87 1sp3A1 TYR 288 HB3 -0.10 -0.04 -0.14 -0.04 2.98 2.65 1sp3A1 TYR 288 HD2 -0.07 0.03 -0.19 -0.04 7.15 6.88 1sp3A1 TYR 288 HE2 -0.10 0.05 -0.04 -0.04 6.85 6.72 1sp3A1 ALA 289 H 0.38 0.65 0.31 -0.55 8.40 9.20 1sp3A1 ALA 289 HA -0.00 0.08 0.77 -0.75 4.34 4.43 1sp3A1 ALA 289 HB3 -0.25 0.03 -0.12 -0.04 1.41 1.02 1sp3A1 TRP 290 H -0.06 0.11 0.04 -0.55 7.97 7.51 1sp3A1 TRP 290 HA 0.18 0.15 0.49 -0.75 4.62 4.68 1sp3A1 TRP 290 HB2 0.05 0.15 -0.29 -0.04 3.23 3.09 1sp3A1 TRP 290 HB3 0.07 -0.11 -0.45 -0.04 3.23 2.70 1sp3A1 TRP 290 HD1 0.06 0.07 0.05 -0.04 7.22 7.36 1sp3A1 TRP 290 HE1 0.05 0.53 0.16 -0.04 10.20 10.90 1sp3A1 TRP 290 HE3 0.03 -0.02 -0.48 -0.04 7.59 7.09 1sp3A1 TRP 290 HZ2 0.09 -0.01 -0.06 -0.04 7.44 7.42 1sp3A1 TRP 290 HZ3 -0.55 0.22 -0.10 -0.04 7.13 6.65 1sp3A1 TRP 290 HH2 -0.11 -0.03 -0.01 -0.04 7.19 7.00 1sp3A1 TYR 291 H 0.55 0.54 0.31 -0.55 8.29 9.13 1sp3A1 TYR 291 HA 0.10 0.36 0.73 -0.75 4.56 5.01 1sp3A1 TYR 291 HB2 0.29 0.10 -0.18 -0.04 3.06 3.22 1sp3A1 TYR 291 HB3 0.08 0.00 0.11 -0.04 2.98 3.14 1sp3A1 TYR 291 HD2 -0.62 0.06 0.06 -0.04 7.15 6.60 1sp3A1 TYR 291 HE2 -0.15 0.09 -0.16 -0.04 6.85 6.59 1sp3A1 ASN 292 H -0.14 0.60 0.29 -0.55 8.53 8.75 1sp3A1 ASN 292 HA -0.07 0.38 0.80 -0.75 4.76 5.12 1sp3A1 ASN 292 HB2 -0.04 -0.00 0.01 -0.04 2.88 2.80 1sp3A1 ASN 292 HB3 0.02 -0.10 -0.13 -0.04 2.79 2.53 1sp3A1 ASN 292 HD21 -0.02 0.01 -0.17 -0.04 7.03 6.81 1sp3A1 ASN 292 HD22 -0.02 -0.08 -0.10 -0.04 7.74 7.51 1sp3A1 GLY 293 H -1.81 0.11 -0.06 -0.55 8.43 6.13 1sp3A1 GLY 293 HA2 -0.59 0.04 0.34 -0.51 4.01 3.29 1sp3A1 GLY 293 HA3 -0.27 0.23 0.82 -0.51 4.01 4.28 1sp3A1 THR 294 H -0.23 0.03 -0.20 -0.55 8.28 7.33 1sp3A1 THR 294 HA 0.01 0.36 1.16 -0.75 4.39 5.18 1sp3A1 THR 294 HB 0.00 0.15 0.10 -0.04 4.32 4.54 1sp3A1 THR 294 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.00 1sp3A1 ALA 295 H 0.05 0.45 0.29 -0.55 8.40 8.64 1sp3A1 ALA 295 HA 0.05 0.13 1.04 -0.75 4.34 4.80 1sp3A1 ALA 295 HB3 0.06 -0.00 -0.14 -0.04 1.41 1.29 1sp3A1 ASN 296 H 0.03 0.55 0.27 -0.55 8.53 8.84 1sp3A1 ASN 296 HA 0.01 0.15 1.09 -0.75 4.76 5.25 1sp3A1 ASN 296 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 1sp3A1 ASN 296 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 1sp3A1 ASN 296 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1sp3A1 ASN 296 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1sp3A1 ALA 297 H 0.01 0.18 0.17 -0.55 8.40 8.20 1sp3A1 ALA 297 HA 0.03 0.25 0.69 -0.75 4.34 4.55 1sp3A1 ALA 297 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1sp3A1 TYR 298 H 0.14 0.69 0.29 -0.55 8.29 8.86 1sp3A1 TYR 298 HA 0.02 0.01 0.71 -0.75 4.56 4.55 1sp3A1 TYR 298 HB2 0.04 0.07 0.12 -0.04 3.06 3.25 1sp3A1 TYR 298 HB3 0.00 0.02 0.22 -0.04 2.98 3.18 1sp3A1 TYR 298 HD2 0.06 -0.02 -0.19 -0.04 7.15 6.96 1sp3A1 TYR 298 HE2 0.09 0.03 -0.23 -0.04 6.85 6.70 1sp3A1 MET 299 H -0.56 0.14 0.20 -0.55 8.47 7.70 1sp3A1 MET 299 HA -0.10 0.29 1.09 -0.75 4.52 5.04 1sp3A1 MET 299 HB2 -0.18 -0.01 0.02 -0.04 2.15 1.94 1sp3A1 MET 299 HB3 -0.09 0.00 0.14 -0.04 2.03 2.04 1sp3A1 MET 299 HG2 -0.10 0.07 -0.33 -0.04 2.63 2.23 1sp3A1 MET 299 HG3 -0.07 -0.04 -0.06 -0.04 2.56 2.36 1sp3A1 MET 299 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 1sp3A1 ALA 300 H -0.05 0.19 0.14 -0.55 8.40 8.13 1sp3A1 ALA 300 HA 0.06 0.04 0.31 -0.75 4.34 4.00 1sp3A1 ALA 300 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1sp3A1 GLY 301 H 0.06 0.15 0.15 -0.55 8.43 8.25 1sp3A1 GLY 301 HA2 0.02 -0.04 0.31 -0.51 4.01 3.80 1sp3A1 GLY 301 HA3 -0.03 0.13 0.57 -0.51 4.01 4.17 1sp3A1 ASP 302 H -0.35 0.53 -0.14 -0.55 8.40 7.90 1sp3A1 ASP 302 HA -0.11 -0.01 0.40 -0.75 4.63 4.15 1sp3A1 ASP 302 HB2 -1.15 -0.01 0.15 -0.04 2.71 1.65 1sp3A1 ASP 302 HB3 -0.15 0.11 0.03 -0.04 2.70 2.66 1sp3A1 LYS 303 H -0.01 0.04 0.19 -0.55 8.42 8.09 1sp3A1 LYS 303 HA 0.02 0.23 0.70 -0.75 4.32 4.51 1sp3A1 LYS 303 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.87 1sp3A1 LYS 303 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 1sp3A1 LYS 303 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1sp3A1 LYS 303 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1sp3A1 LYS 303 HD2 -0.01 -0.09 0.11 -0.04 1.69 1.66 1sp3A1 LYS 303 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.67 1sp3A1 LYS 303 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 1sp3A1 LYS 303 HE3 -0.02 0.05 0.05 -0.04 2.99 3.02 1sp3A1 MET 304 H -0.08 0.71 0.40 -0.55 8.47 8.96 1sp3A1 MET 304 HA -0.03 0.14 0.74 -0.75 4.52 4.61 1sp3A1 MET 304 HB2 -0.29 -0.07 -0.06 -0.04 2.15 1.69 1sp3A1 MET 304 HB3 -0.02 0.08 -0.12 -0.04 2.03 1.93 1sp3A1 MET 304 HG2 -1.19 -0.05 -0.21 -0.04 2.63 1.14 1sp3A1 MET 304 HG3 -0.23 0.12 -0.14 -0.04 2.56 2.27 1sp3A1 MET 304 HE3 -1.29 0.00 -0.35 -0.04 2.10 0.42 1sp3A1 ASP 305 H -0.14 0.25 0.05 -0.55 8.40 8.01 1sp3A1 ASP 305 HA -0.16 0.17 0.92 -0.75 4.63 4.81 1sp3A1 ASP 305 HB2 -0.07 0.08 -0.09 -0.04 2.71 2.59 1sp3A1 ASP 305 HB3 -0.07 0.03 0.10 -0.04 2.70 2.72 1sp3A1 SER 306 H -0.27 0.22 0.07 -0.55 8.46 7.93 1sp3A1 SER 306 HA -0.28 0.21 0.52 -0.75 4.49 4.18 1sp3A1 SER 306 HB2 -0.14 0.04 0.11 -0.04 3.95 3.92 1sp3A1 SER 306 HB3 -0.95 0.01 -0.02 -0.04 3.93 2.92 1sp3A1 ASN 307 H -0.08 0.03 -0.26 -0.55 8.53 7.69 1sp3A1 ASN 307 HA -0.02 0.19 0.85 -0.75 4.76 5.02 1sp3A1 ASN 307 HB2 -0.02 -0.02 0.05 -0.04 2.88 2.85 1sp3A1 ASN 307 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.75 1sp3A1 ASN 307 HD21 0.00 -0.02 0.05 -0.04 7.03 7.03 1sp3A1 ASN 307 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 1sp3A1 VAL 308 H -0.06 0.34 -0.35 -0.55 8.24 7.61 1sp3A1 VAL 308 HA -0.02 0.07 0.67 -0.75 4.13 4.11 1sp3A1 VAL 308 HB -0.04 -0.10 -0.07 -0.04 2.12 1.86 1sp3A1 VAL 308 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 1sp3A1 VAL 308 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 1sp3A1 VAL 309 H -0.00 0.09 0.10 -0.55 8.24 7.87 1sp3A1 VAL 309 HA 0.01 0.15 0.54 -0.75 4.13 4.07 1sp3A1 VAL 309 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1sp3A1 VAL 309 HG13 0.03 -0.01 -0.43 -0.04 0.97 0.52 1sp3A1 VAL 309 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 1sp3A1 THR 310 H 0.04 0.71 0.29 -0.55 8.28 8.78 1sp3A1 THR 310 HA 0.01 0.11 0.89 -0.75 4.39 4.65 1sp3A1 THR 310 HB 0.16 0.00 0.09 -0.04 4.32 4.53 1sp3A1 THR 310 HG23 0.08 0.01 -0.19 -0.04 1.22 1.08 1sp3A1 LYS 311 H 0.01 0.18 0.09 -0.55 8.42 8.15 1sp3A1 LYS 311 HA 0.09 0.15 0.64 -0.75 4.32 4.45 1sp3A1 LYS 311 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.82 1sp3A1 LYS 311 HB3 0.09 0.17 -0.08 -0.04 1.79 1.93 1sp3A1 LYS 311 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 1sp3A1 LYS 311 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.30 1sp3A1 LYS 311 HD2 -0.29 -0.02 0.00 -0.04 1.69 1.34 1sp3A1 LYS 311 HD3 -0.67 0.01 -0.04 -0.04 1.68 0.93 1sp3A1 LYS 311 HE2 -1.00 0.01 -0.01 -0.04 2.99 1.95 1sp3A1 LYS 311 HE3 -0.30 0.00 -0.03 -0.04 2.99 2.62 1sp3A1 LEU 312 H 0.02 0.72 0.48 -0.55 8.37 9.04 1sp3A1 LEU 312 HA 0.07 0.02 0.56 -0.75 4.35 4.25 1sp3A1 LEU 312 HB2 -0.07 -0.04 0.14 -0.04 1.64 1.63 1sp3A1 LEU 312 HB3 -0.05 0.11 0.05 -0.04 1.64 1.71 1sp3A1 LEU 312 HG -0.17 0.10 0.00 -0.04 1.64 1.53 1sp3A1 LEU 312 HD13 -0.21 -0.02 -0.36 -0.04 0.93 0.31 1sp3A1 LEU 312 HD23 -0.48 -0.00 -0.16 -0.04 0.89 0.21 1sp3A1 THR 313 H 0.02 0.18 0.28 -0.55 8.28 8.21 1sp3A1 THR 313 HA -0.00 0.33 0.38 -0.75 4.39 4.34 1sp3A1 THR 313 HB -0.10 0.03 0.17 -0.04 4.32 4.38 1sp3A1 THR 313 HG23 -0.17 -0.00 0.01 -0.04 1.22 1.01 1sp3A1 TYR 314 H -0.04 0.45 0.19 -0.55 8.29 8.34 1sp3A1 TYR 314 HA -0.71 0.10 0.61 -0.75 4.56 3.81 1sp3A1 TYR 314 HB2 -0.26 0.04 -0.42 -0.04 3.06 2.39 1sp3A1 TYR 314 HB3 -0.23 -0.10 -0.07 -0.04 2.98 2.54 1sp3A1 TYR 314 HD2 -0.62 -0.04 -0.09 -0.04 7.15 6.36 1sp3A1 TYR 314 HE2 -0.57 -0.03 0.02 -0.04 6.85 6.23 1sp3A1 PRO 315 HA -0.08 0.04 0.64 -0.51 4.44 4.52 1sp3A1 PRO 315 HB2 -0.14 0.26 0.02 -0.04 2.28 2.39 1sp3A1 PRO 315 HB3 -0.58 -0.07 0.04 -0.04 2.02 1.37 1sp3A1 PRO 315 HG2 -1.39 0.07 0.05 -0.04 2.03 0.72 1sp3A1 PRO 315 HG3 -1.69 0.02 -0.06 -0.04 2.03 0.26 1sp3A1 PRO 315 HD2 -3.00 0.09 0.20 -0.04 3.68 0.93 1sp3A1 PRO 315 HD3 -1.18 0.07 0.06 -0.04 3.65 2.56 1sp3A1 MET 316 H 0.11 0.69 0.48 -0.55 8.47 9.21 1sp3A1 MET 316 HA 0.07 0.16 0.84 -0.75 4.52 4.84 1sp3A1 MET 316 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.04 1sp3A1 MET 316 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.96 1sp3A1 MET 316 HG2 0.04 -0.08 -0.30 -0.04 2.63 2.24 1sp3A1 MET 316 HG3 0.02 0.01 -0.18 -0.04 2.56 2.36 1sp3A1 MET 316 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1sp3A1 GLY 317 H 0.07 0.24 0.15 -0.55 8.43 8.35 1sp3A1 GLY 317 HA2 0.02 -0.01 0.18 -0.51 4.01 3.69 1sp3A1 GLY 317 HA3 0.12 0.07 0.50 -0.51 4.01 4.20 1sp3A1 ASP 318 H -0.18 0.35 0.22 -0.55 8.40 8.24 1sp3A1 ASP 318 HA -0.38 0.19 0.55 -0.75 4.63 4.23 1sp3A1 ASP 318 HB2 -0.18 0.02 0.16 -0.04 2.71 2.67 1sp3A1 ASP 318 HB3 -0.06 0.20 -0.21 -0.04 2.70 2.59 1sp3A1 ILE 319 H -0.76 0.28 0.15 -0.55 8.25 7.37 1sp3A1 ILE 319 HA -1.92 0.12 0.37 -0.75 4.18 1.99 1sp3A1 ILE 319 HB -0.32 0.22 0.11 -0.04 1.89 1.86 1sp3A1 ILE 319 HG12 -0.20 0.07 -0.38 -0.04 1.49 0.95 1sp3A1 ILE 319 HG13 -0.15 -0.04 -0.07 -0.04 1.21 0.92 1sp3A1 ILE 319 HG23 -0.23 0.02 0.01 -0.04 0.93 0.70 1sp3A1 ILE 319 HD13 -0.68 0.01 -0.33 -0.04 0.88 -0.16 1sp3A1 ASN 320 H -0.32 0.08 -0.21 -0.55 8.53 7.54 1sp3A1 ASN 320 HA -0.16 0.06 0.59 -0.75 4.76 4.50 1sp3A1 ASN 320 HB2 -0.14 -0.02 0.00 -0.04 2.88 2.68 1sp3A1 ASN 320 HB3 -0.11 0.03 0.14 -0.04 2.79 2.81 1sp3A1 ASN 320 HD21 -0.09 0.06 0.00 -0.04 7.03 6.96 1sp3A1 ASN 320 HD22 -0.10 -0.02 0.01 -0.04 7.74 7.59 1sp3A1 ASP 321 H -0.31 0.53 -0.50 -0.55 8.40 7.57 1sp3A1 ASP 321 HA -0.07 0.11 0.84 -0.75 4.63 4.74 1sp3A1 ASP 321 HB2 -0.11 -0.03 0.02 -0.04 2.71 2.54 1sp3A1 ASP 321 HB3 -0.12 0.04 0.28 -0.04 2.70 2.86 1sp3A1 ALA 322 H -0.05 0.24 0.19 -0.55 8.40 8.22 1sp3A1 ALA 322 HA -0.13 0.10 0.37 -0.75 4.34 3.93 1sp3A1 ALA 322 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1sp3A1 LYS 323 H 0.02 -0.04 -0.22 -0.55 8.42 7.63 1sp3A1 LYS 323 HA 0.07 0.17 0.72 -0.75 4.32 4.53 1sp3A1 LYS 323 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 1sp3A1 LYS 323 HB3 0.01 0.08 0.12 -0.04 1.79 1.96 1sp3A1 LYS 323 HG2 0.02 0.03 0.04 -0.04 1.46 1.50 1sp3A1 LYS 323 HG3 0.01 -0.07 0.01 -0.04 1.46 1.36 1sp3A1 LYS 323 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1sp3A1 LYS 323 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1sp3A1 LYS 323 HE2 -0.01 0.08 0.05 -0.04 2.99 3.07 1sp3A1 LYS 323 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1sp3A1 ALA 324 H 0.17 0.47 -0.35 -0.55 8.40 8.13 1sp3A1 ALA 324 HA 0.20 0.22 0.28 -0.75 4.34 4.29 1sp3A1 ALA 324 HB3 0.21 -0.02 -0.02 -0.04 1.41 1.53 1sp3A1 LYS 325 H 0.49 0.48 0.34 -0.55 8.42 9.17 1sp3A1 LYS 325 HA 0.32 0.27 0.63 -0.75 4.32 4.79 1sp3A1 LYS 325 HB2 0.25 -0.09 -0.05 -0.04 1.87 1.95 1sp3A1 LYS 325 HB3 -0.01 -0.10 -0.23 -0.04 1.79 1.41 1sp3A1 LYS 325 HG2 0.19 0.13 -0.25 -0.04 1.46 1.49 1sp3A1 LYS 325 HG3 0.26 0.05 -0.41 -0.04 1.46 1.32 1sp3A1 LYS 325 HD2 0.11 -0.15 -0.14 -0.04 1.69 1.47 1sp3A1 LYS 325 HD3 0.05 0.04 -0.37 -0.04 1.68 1.35 1sp3A1 LYS 325 HE2 0.18 0.20 -0.11 -0.04 2.99 3.21 1sp3A1 LYS 325 HE3 0.15 -0.08 -0.08 -0.04 2.99 2.94 1sp3A1 ILE 326 H -0.19 0.80 0.38 -0.55 8.25 8.69 1sp3A1 ILE 326 HA -0.23 0.17 0.67 -0.75 4.18 4.04 1sp3A1 ILE 326 HB -0.32 -0.04 0.17 -0.04 1.89 1.66 1sp3A1 ILE 326 HG12 -1.62 -0.04 -0.16 -0.04 1.49 -0.37 1sp3A1 ILE 326 HG13 -1.64 0.08 -0.04 -0.04 1.21 -0.43 1sp3A1 ILE 326 HG23 -0.20 -0.02 -0.25 -0.04 0.93 0.42 1sp3A1 ILE 326 HD13 -0.28 -0.01 -0.09 -0.04 0.88 0.45 1sp3A1 TYR 327 H 0.33 0.68 0.32 -0.55 8.29 9.07 1sp3A1 TYR 327 HA 0.02 0.05 0.84 -0.75 4.56 4.72 1sp3A1 TYR 327 HB2 0.20 0.09 0.03 -0.04 3.06 3.35 1sp3A1 TYR 327 HB3 -0.38 0.09 -0.06 -0.04 2.98 2.59 1sp3A1 TYR 327 HD2 0.09 0.17 -0.06 -0.04 7.15 7.31 1sp3A1 TYR 327 HE2 0.13 0.02 -0.01 -0.04 6.85 6.95 1sp3A1 PRO 328 HA -0.05 0.29 0.67 -0.51 4.44 4.84 1sp3A1 PRO 328 HB2 -0.06 0.04 -0.11 -0.04 2.28 2.11 1sp3A1 PRO 328 HB3 0.13 0.09 -0.06 -0.04 2.02 2.15 1sp3A1 PRO 328 HG2 -0.07 0.11 0.09 -0.04 2.03 2.11 1sp3A1 PRO 328 HG3 0.02 0.11 -0.33 -0.04 2.03 1.79 1sp3A1 PRO 328 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1sp3A1 PRO 328 HD3 -0.01 -0.02 0.12 -0.04 3.65 3.71 1sp3A1 PHE 329 H -0.04 0.48 0.35 -0.55 8.34 8.58 1sp3A1 PHE 329 HA -0.02 0.12 1.09 -0.75 4.62 5.06 1sp3A1 PHE 329 HB2 0.06 0.06 -0.06 -0.04 3.15 3.18 1sp3A1 PHE 329 HB3 0.03 0.02 -0.15 -0.04 3.06 2.92 1sp3A1 PHE 329 HD2 0.14 0.05 -0.36 -0.04 7.28 7.07 1sp3A1 PHE 329 HE2 -0.13 0.03 -0.16 -0.04 7.38 7.08 1sp3A1 PHE 329 HZ -0.61 -0.04 -0.12 -0.04 7.32 6.51 1sp3A1 LYS 330 H 0.02 0.67 0.33 -0.55 8.42 8.89 1sp3A1 LYS 330 HA -0.08 0.16 1.01 -0.75 4.32 4.66 1sp3A1 LYS 330 HB2 -1.00 -0.05 0.04 -0.04 1.87 0.82 1sp3A1 LYS 330 HB3 -0.21 -0.00 0.15 -0.04 1.79 1.68 1sp3A1 LYS 330 HG2 0.06 0.01 -0.35 -0.04 1.46 1.14 1sp3A1 LYS 330 HG3 0.09 0.03 -0.01 -0.04 1.46 1.53 1sp3A1 LYS 330 HD2 -0.18 -0.20 -0.03 -0.04 1.69 1.24 1sp3A1 LYS 330 HD3 -0.33 0.10 0.05 -0.04 1.68 1.46 1sp3A1 LYS 330 HE2 0.10 0.04 -0.09 -0.04 2.99 2.99 1sp3A1 LYS 330 HE3 0.18 -0.09 -0.11 -0.04 2.99 2.94 1sp3A1 VAL 331 H -0.04 0.24 0.16 -0.55 8.24 8.05 1sp3A1 VAL 331 HA -0.31 0.38 1.16 -0.75 4.13 4.61 1sp3A1 VAL 331 HB -0.37 -0.01 0.14 -0.04 2.12 1.84 1sp3A1 VAL 331 HG13 -0.46 -0.01 -0.15 -0.04 0.97 0.31 1sp3A1 VAL 331 HG23 -1.65 -0.00 -0.22 -0.04 0.95 -0.97 1sp3A1 HIS 332 H 0.27 0.50 0.33 -0.55 8.41 8.97 1sp3A1 HIS 332 HA -0.00 0.32 1.02 -0.75 4.63 5.22 1sp3A1 HIS 332 HB2 0.18 0.06 -0.03 -0.04 3.26 3.43 1sp3A1 HIS 332 HB3 0.39 -0.13 0.10 -0.04 3.20 3.52 1sp3A1 HIS 332 HD2 -0.12 0.02 -0.54 -0.04 6.97 6.28 1sp3A1 HIS 332 HE1 -0.47 0.26 -0.12 -0.04 7.75 7.37 1sp3A1 THR 333 H -0.34 0.62 0.42 -0.55 8.28 8.43 1sp3A1 THR 333 HA -0.16 0.22 1.08 -0.75 4.39 4.78 1sp3A1 THR 333 HB -0.07 0.05 0.32 -0.04 4.32 4.58 1sp3A1 THR 333 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.05 1sp3A1 GLY 334 H -0.09 0.51 0.42 -0.55 8.43 8.73 1sp3A1 GLY 334 HA2 -0.03 -0.11 0.29 -0.51 4.01 3.65 1sp3A1 GLY 334 HA3 -0.07 0.27 0.53 -0.51 4.01 4.24 1sp3A1 LYS 335 H 0.11 0.40 0.49 -0.55 8.42 8.86 1sp3A1 LYS 335 HA 0.10 0.32 0.48 -0.75 4.32 4.47 1sp3A1 LYS 335 HB2 0.11 -0.24 0.15 -0.04 1.87 1.84 1sp3A1 LYS 335 HB3 0.19 0.01 -0.10 -0.04 1.79 1.85 1sp3A1 LYS 335 HG2 0.07 0.13 -0.02 -0.04 1.46 1.60 1sp3A1 LYS 335 HG3 0.06 -0.04 -0.12 -0.04 1.46 1.31 1sp3A1 LYS 335 HD2 0.13 -0.00 -0.17 -0.04 1.69 1.61 1sp3A1 LYS 335 HD3 0.08 0.05 -0.09 -0.04 1.68 1.68 1sp3A1 LYS 335 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 1sp3A1 LYS 335 HE3 0.03 -0.10 -0.04 -0.04 2.99 2.84 1sp3A1 GLN 336 H 0.20 0.59 0.30 -0.55 8.47 9.01 1sp3A1 GLN 336 HA 0.21 0.08 0.79 -0.75 4.36 4.70 1sp3A1 GLN 336 HB2 -0.31 0.01 0.13 -0.04 2.15 1.93 1sp3A1 GLN 336 HB3 0.01 0.07 -0.32 -0.04 2.02 1.74 1sp3A1 GLN 336 HG2 -0.32 0.00 -0.10 -0.04 2.40 1.95 1sp3A1 GLN 336 HG3 -0.30 0.09 -0.25 -0.04 2.39 1.89 1sp3A1 GLN 336 HE21 -0.39 0.18 -0.06 -0.04 6.97 6.66 1sp3A1 GLN 336 HE22 -0.45 0.03 -0.06 -0.04 7.69 7.17 1sp3A1 ILE 337 H -0.40 0.18 0.18 -0.55 8.25 7.66 1sp3A1 ILE 337 HA -0.63 0.28 0.45 -0.75 4.18 3.52 1sp3A1 ILE 337 HB -1.37 -0.01 0.07 -0.04 1.89 0.53 1sp3A1 ILE 337 HG12 -0.49 -0.04 -0.19 -0.04 1.49 0.73 1sp3A1 ILE 337 HG13 -0.90 0.12 0.07 -0.04 1.21 0.45 1sp3A1 ILE 337 HG23 -0.56 -0.00 0.05 -0.04 0.93 0.38 1sp3A1 ILE 337 HD13 -0.96 -0.03 -0.07 -0.04 0.88 -0.22 1sp3A1 TYR 338 H -0.31 0.64 0.38 -0.55 8.29 8.44 1sp3A1 TYR 338 HA -0.09 0.03 0.92 -0.75 4.56 4.67 1sp3A1 TYR 338 HB2 -0.41 0.10 -0.33 -0.04 3.06 2.38 1sp3A1 TYR 338 HB3 -0.26 0.03 -0.29 -0.04 2.98 2.41 1sp3A1 TYR 338 HD2 -0.14 0.11 -0.39 -0.04 7.15 6.69 1sp3A1 TYR 338 HE2 -0.08 0.13 -0.29 -0.04 6.85 6.57 1sp3A1 ASP 339 H 0.04 0.69 0.24 -0.55 8.40 8.83 1sp3A1 ASP 339 HA 0.00 0.12 0.84 -0.75 4.63 4.83 1sp3A1 ASP 339 HB2 0.09 0.03 0.14 -0.04 2.71 2.93 1sp3A1 ASP 339 HB3 0.06 0.02 0.25 -0.04 2.70 2.98 1sp3A1 LYS 340 H -0.17 0.55 0.24 -0.55 8.42 8.48 1sp3A1 LYS 340 HA -0.27 0.06 0.04 -0.75 4.32 3.40 1sp3A1 LYS 340 HB2 -0.34 -0.03 -0.33 -0.04 1.87 1.13 1sp3A1 LYS 340 HB3 -0.16 -0.08 -0.19 -0.04 1.79 1.33 1sp3A1 LYS 340 HG2 -0.09 -0.02 -0.14 -0.04 1.46 1.17 1sp3A1 LYS 340 HG3 -0.05 0.05 0.03 -0.04 1.46 1.44 1sp3A1 LYS 340 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 1sp3A1 LYS 340 HD3 -0.21 0.04 -0.16 -0.04 1.68 1.32 1sp3A1 LYS 340 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1sp3A1 LYS 340 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.87 1sp3A1 LYS 341 H -0.06 -0.09 -0.20 -0.55 8.42 7.52 1sp3A1 LYS 341 HA -0.02 0.22 0.92 -0.75 4.32 4.68 1sp3A1 LYS 341 HB2 -0.06 -0.13 0.10 -0.04 1.87 1.74 1sp3A1 LYS 341 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.72 1sp3A1 LYS 341 HG2 -0.06 -0.08 -0.12 -0.04 1.46 1.16 1sp3A1 LYS 341 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.36 1sp3A1 LYS 341 HD2 -0.03 0.04 0.06 -0.04 1.69 1.71 1sp3A1 LYS 341 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.57 1sp3A1 LYS 341 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 1sp3A1 LYS 341 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1sp3A1 LEU 342 H 0.00 -0.09 0.01 -0.55 8.37 7.75 1sp3A1 LEU 342 HA 0.00 0.14 0.68 -0.75 4.35 4.42 1sp3A1 LEU 342 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 1sp3A1 LEU 342 HB3 0.02 0.07 0.08 -0.04 1.64 1.76 1sp3A1 LEU 342 HG -0.00 -0.16 0.03 -0.04 1.64 1.46 1sp3A1 LEU 342 HD13 0.04 0.06 0.04 -0.04 0.93 1.03 1sp3A1 LEU 342 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 1sp3A1 ASN 343 H 0.00 0.11 -0.01 -0.55 8.53 8.09 1sp3A1 ASN 343 HA 0.07 0.75 1.65 -0.75 4.76 6.48 1sp3A1 ASN 343 HB2 -0.03 -0.09 0.19 -0.04 2.88 2.92 1sp3A1 ASN 343 HB3 -0.09 0.16 0.28 -0.04 2.79 3.09 1sp3A1 ASN 343 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1sp3A1 ASN 343 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.57 1sp3A1 ILE 344 H 0.06 0.31 -0.26 -0.55 8.25 7.80 1sp3A1 ILE 344 HA -0.01 0.27 0.87 -0.75 4.18 4.56 1sp3A1 ILE 344 HB 0.14 0.02 -0.06 -0.04 1.89 1.95 1sp3A1 ILE 344 HG12 0.06 -0.11 -0.08 -0.04 1.49 1.31 1sp3A1 ILE 344 HG13 0.08 -0.01 -0.46 -0.04 1.21 0.78 1sp3A1 ILE 344 HG23 0.04 0.03 -0.41 -0.04 0.93 0.55 1sp3A1 ILE 344 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 1sp3A1 PHE 345 H 0.15 0.21 0.05 -0.55 8.34 8.20 1sp3A1 PHE 345 HA -0.00 0.06 0.69 -0.75 4.62 4.61 1sp3A1 PHE 345 HB2 -0.14 -0.03 0.01 -0.04 3.15 2.94 1sp3A1 PHE 345 HB3 -0.13 0.13 -0.07 -0.04 3.06 2.95 1sp3A1 PHE 345 HD2 -0.82 0.12 -0.18 -0.04 7.28 6.36 1sp3A1 PHE 345 HE2 -0.29 0.01 -0.16 -0.04 7.38 6.90 1sp3A1 PHE 345 HZ -0.21 0.08 -0.21 -0.04 7.32 6.93 1sp3A1 ILE 346 H 0.08 0.54 0.32 -0.55 8.25 8.64 1sp3A1 ILE 346 HA 0.01 0.09 0.63 -0.75 4.18 4.15 1sp3A1 ILE 346 HB -0.17 0.05 -0.13 -0.04 1.89 1.60 1sp3A1 ILE 346 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 1sp3A1 ILE 346 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 1sp3A1 ILE 346 HG23 -0.21 -0.01 -0.38 -0.04 0.93 0.29 1sp3A1 ILE 346 HD13 -0.14 -0.02 -0.26 -0.04 0.88 0.42 1sp3A1 THR 347 H -0.05 0.16 -0.01 -0.55 8.28 7.84 1sp3A1 THR 347 HA -0.10 0.20 0.70 -0.75 4.39 4.44 1sp3A1 THR 347 HB -0.04 0.08 -0.01 -0.04 4.32 4.31 1sp3A1 THR 347 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1sp3A1 PRO 348 HA -0.13 0.12 0.43 -0.51 4.44 4.34 1sp3A1 PRO 348 HB2 -0.03 0.00 -0.22 -0.04 2.28 2.00 1sp3A1 PRO 348 HB3 -0.11 -0.05 -0.19 -0.04 2.02 1.64 1sp3A1 PRO 348 HG2 -0.25 0.03 -0.09 -0.04 2.03 1.68 1sp3A1 PRO 348 HG3 -0.26 0.01 -0.03 -0.04 2.03 1.70 1sp3A1 PRO 348 HD2 -0.22 0.13 0.19 -0.04 3.68 3.74 1sp3A1 PRO 348 HD3 -0.23 0.37 0.00 -0.04 3.65 3.75 1sp3A1 LYS 349 H -0.12 0.41 0.21 -0.55 8.42 8.36 1sp3A1 LYS 349 HA -0.13 0.19 0.75 -0.75 4.32 4.38 1sp3A1 LYS 349 HB2 -0.08 0.04 -0.05 -0.04 1.87 1.75 1sp3A1 LYS 349 HB3 -0.10 -0.06 0.13 -0.04 1.79 1.72 1sp3A1 LYS 349 HG2 -0.12 -0.16 -0.31 -0.04 1.46 0.83 1sp3A1 LYS 349 HG3 -0.07 0.21 0.03 -0.04 1.46 1.58 1sp3A1 LYS 349 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 1sp3A1 LYS 349 HD3 -0.07 -0.06 -0.15 -0.04 1.68 1.36 1sp3A1 LYS 349 HE2 -0.05 0.07 0.05 -0.04 2.99 3.02 1sp3A1 LYS 349 HE3 -0.08 0.01 -0.08 -0.04 2.99 2.80 1sp3A1 THR 350 H -0.27 0.23 0.18 -0.55 8.28 7.87 1sp3A1 THR 350 HA -0.49 -0.07 1.06 -0.75 4.39 4.13 1sp3A1 THR 350 HB -2.05 -0.03 0.06 -0.04 4.32 2.27 1sp3A1 THR 350 HG23 -0.45 0.05 -0.07 -0.04 1.22 0.72 1sp3A1 TYR 351 H -0.15 0.09 0.17 -0.55 8.29 7.85 1sp3A1 TYR 351 HA 0.04 0.10 0.59 -0.75 4.56 4.54 1sp3A1 TYR 351 HB2 -0.02 0.03 0.12 -0.04 3.06 3.16 1sp3A1 TYR 351 HB3 -0.06 0.05 0.21 -0.04 2.98 3.13 1sp3A1 TYR 351 HD2 0.18 0.04 -0.04 -0.04 7.15 7.28 1sp3A1 TYR 351 HE2 0.08 0.01 -0.00 -0.04 6.85 6.90 1sp3A1 GLY 352 H -0.75 0.10 0.14 -0.55 8.43 7.37 1sp3A1 GLY 352 HA2 -0.61 0.02 0.32 -0.51 4.01 3.24 1sp3A1 GLY 352 HA3 -0.38 0.15 0.30 -0.51 4.01 3.57 1sp3A1 LYS 353 H -0.13 0.13 0.15 -0.55 8.42 8.03 1sp3A1 LYS 353 HA -0.10 0.02 0.34 -0.75 4.32 3.82 1sp3A1 LYS 353 HB2 -0.05 0.00 0.19 -0.04 1.87 1.97 1sp3A1 LYS 353 HB3 -0.05 0.05 0.01 -0.04 1.79 1.76 1sp3A1 LYS 353 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 1sp3A1 LYS 353 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.38 1sp3A1 LYS 353 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.63 1sp3A1 LYS 353 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1sp3A1 LYS 353 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1sp3A1 LYS 353 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1sp3A1 GLY 354 H -0.09 0.12 0.14 -0.55 8.43 8.05 1sp3A1 GLY 354 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.75 1sp3A1 GLY 354 HA3 -0.07 0.15 0.63 -0.51 4.01 4.21 1sp3A1 GLY 355 H -0.14 0.32 -0.89 -0.55 8.43 7.18 1sp3A1 GLY 355 HA2 -0.17 0.15 0.16 -0.51 4.01 3.65 1sp3A1 GLY 355 HA3 -0.19 0.12 -0.37 -0.51 4.01 3.07 1sp3A1 TYR 356 H -0.24 0.63 0.38 -0.55 8.29 8.51 1sp3A1 TYR 356 HA -0.45 -0.16 0.28 -0.75 4.56 3.48 1sp3A1 TYR 356 HB2 -0.78 0.03 0.13 -0.04 3.06 2.40 1sp3A1 TYR 356 HB3 -0.62 0.05 0.15 -0.04 2.98 2.52 1sp3A1 TYR 356 HD2 -0.42 0.01 -0.23 -0.04 7.15 6.46 1sp3A1 TYR 356 HE2 -0.25 0.04 -0.21 -0.04 6.85 6.38 1sp3A1 TRP 357 H -0.24 0.39 -0.05 -0.55 7.97 7.53 1sp3A1 TRP 357 HA -0.47 0.07 0.41 -0.75 4.62 3.89 1sp3A1 TRP 357 HB2 -0.05 0.11 0.09 -0.04 3.23 3.34 1sp3A1 TRP 357 HB3 -0.05 -0.05 0.07 -0.04 3.23 3.17 1sp3A1 TRP 357 HD1 0.30 0.02 0.00 -0.04 7.22 7.50 1sp3A1 TRP 357 HE1 0.69 0.24 -0.01 -0.04 10.20 11.08 1sp3A1 TRP 357 HE3 0.22 -0.05 -0.06 -0.04 7.59 7.66 1sp3A1 TRP 357 HZ2 0.63 0.04 -0.06 -0.04 7.44 8.01 1sp3A1 TRP 357 HZ3 0.24 -0.01 -0.04 -0.04 7.13 7.29 1sp3A1 TRP 357 HH2 0.30 0.03 -0.04 -0.04 7.19 7.43 1sp3A1 SER 358 H -0.24 0.33 -0.31 -0.55 8.46 7.69 1sp3A1 SER 358 HA -0.27 0.31 1.20 -0.75 4.49 4.97 1sp3A1 SER 358 HB2 -0.11 -0.03 -0.03 -0.04 3.95 3.74 1sp3A1 SER 358 HB3 -0.10 -0.03 0.02 -0.04 3.93 3.78 1sp3A1 GLU 359 H -0.35 0.53 0.01 -0.55 8.60 8.24 1sp3A1 GLU 359 HA -0.12 0.21 0.78 -0.75 4.29 4.40 1sp3A1 GLU 359 HB2 -0.16 0.12 -0.01 -0.04 2.09 1.99 1sp3A1 GLU 359 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.87 1sp3A1 GLU 359 HG2 -0.12 -0.09 -0.11 -0.04 2.34 1.98 1sp3A1 GLU 359 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 1sp3A1 PHE 360 H -0.80 0.37 0.13 -0.55 8.34 7.48 1sp3A1 PHE 360 HA -1.53 0.08 0.29 -0.75 4.62 2.70 1sp3A1 PHE 360 HB2 -0.19 0.18 -0.06 -0.04 3.15 3.04 1sp3A1 PHE 360 HB3 -0.24 -0.04 0.21 -0.04 3.06 2.95 1sp3A1 PHE 360 HD2 -0.43 0.00 -0.17 -0.04 7.28 6.65 1sp3A1 PHE 360 HE2 -0.00 -0.07 -0.14 -0.04 7.38 7.13 1sp3A1 PHE 360 HZ -0.03 -0.08 -0.05 -0.04 7.32 7.12 1sp3A1 ASP 361 H -0.23 0.10 -0.21 -0.55 8.40 7.50 1sp3A1 ASP 361 HA 0.13 0.17 0.80 -0.75 4.63 4.97 1sp3A1 ASP 361 HB2 0.03 0.22 -0.15 -0.04 2.71 2.77 1sp3A1 ASP 361 HB3 -0.03 0.01 0.05 -0.04 2.70 2.68 1sp3A1 TRP 362 H 0.30 0.33 0.08 -0.55 7.97 8.13 1sp3A1 TRP 362 HA -0.10 0.08 0.30 -0.75 4.62 4.15 1sp3A1 TRP 362 HB2 -0.44 0.04 0.08 -0.04 3.23 2.87 1sp3A1 TRP 362 HB3 -1.24 -0.01 -0.06 -0.04 3.23 1.88 1sp3A1 TRP 362 HD1 0.42 0.05 -0.03 -0.04 7.22 7.62 1sp3A1 TRP 362 HE1 0.25 0.18 -0.10 -0.04 10.20 10.50 1sp3A1 TRP 362 HE3 -0.43 -0.13 0.01 -0.04 7.59 6.99 1sp3A1 TRP 362 HZ2 0.12 0.14 -0.04 -0.04 7.44 7.62 1sp3A1 TRP 362 HZ3 -0.61 0.00 -0.07 -0.04 7.13 6.41 1sp3A1 TRP 362 HH2 -1.13 0.07 -0.01 -0.04 7.19 6.08 1sp3A1 ASN 363 H 0.16 0.13 -0.18 -0.55 8.53 8.10 1sp3A1 ASN 363 HA 0.07 0.08 0.38 -0.75 4.76 4.54 1sp3A1 ASN 363 HB2 0.18 -0.02 0.03 -0.04 2.88 3.03 1sp3A1 ASN 363 HB3 0.27 0.05 -0.07 -0.04 2.79 2.99 1sp3A1 ASN 363 HD21 0.33 0.06 0.04 -0.04 7.03 7.42 1sp3A1 ASN 363 HD22 0.28 -0.02 0.04 -0.04 7.74 8.00 1sp3A1 LEU 364 H 0.06 0.11 -0.14 -0.55 8.37 7.85 1sp3A1 LEU 364 HA 0.02 0.04 0.52 -0.75 4.35 4.17 1sp3A1 LEU 364 HB2 0.02 -0.07 0.12 -0.04 1.64 1.67 1sp3A1 LEU 364 HB3 -0.03 0.18 0.09 -0.04 1.64 1.84 1sp3A1 LEU 364 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1sp3A1 LEU 364 HD13 -0.05 0.11 0.06 -0.04 0.93 1.01 1sp3A1 LEU 364 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1sp3A1 ALA 365 H -0.04 0.54 -0.05 -0.55 8.40 8.31 1sp3A1 ALA 365 HA -0.10 0.08 0.52 -0.75 4.34 4.09 1sp3A1 ALA 365 HB3 -0.08 0.02 0.14 -0.04 1.41 1.45 1sp3A1 ALA 366 H -0.16 0.70 -0.16 -0.55 8.40 8.24 1sp3A1 ALA 366 HA -0.28 0.00 0.32 -0.75 4.34 3.63 1sp3A1 ALA 366 HB3 -0.85 0.01 0.04 -0.04 1.41 0.57 1sp3A1 LYS 367 H -0.23 0.53 -0.15 -0.55 8.42 8.02 1sp3A1 LYS 367 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1sp3A1 LYS 367 HB2 0.21 -0.02 0.11 -0.04 1.87 2.12 1sp3A1 LYS 367 HB3 0.02 0.07 0.24 -0.04 1.79 2.08 1sp3A1 LYS 367 HG2 0.03 0.02 -0.32 -0.04 1.46 1.16 1sp3A1 LYS 367 HG3 0.10 -0.01 -0.00 -0.04 1.46 1.50 1sp3A1 LYS 367 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1sp3A1 LYS 367 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 1sp3A1 LYS 367 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1sp3A1 LYS 367 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1sp3A1 LEU 368 H -0.06 0.68 -0.03 -0.55 8.37 8.41 1sp3A1 LEU 368 HA -0.02 0.04 0.42 -0.75 4.35 4.04 1sp3A1 LEU 368 HB2 -0.06 0.07 0.12 -0.04 1.64 1.72 1sp3A1 LEU 368 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 1sp3A1 LEU 368 HG -0.02 0.02 0.07 -0.04 1.64 1.67 1sp3A1 LEU 368 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1sp3A1 LEU 368 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1sp3A1 GLY 369 H -0.10 0.50 -0.13 -0.55 8.43 8.16 1sp3A1 GLY 369 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 1sp3A1 GLY 369 HA3 -0.09 0.12 0.40 -0.51 4.01 3.93 1sp3A1 MET 370 H -0.08 0.58 -0.05 -0.55 8.47 8.37 1sp3A1 MET 370 HA -0.01 0.03 0.72 -0.75 4.52 4.51 1sp3A1 MET 370 HB2 0.01 0.04 0.17 -0.04 2.15 2.33 1sp3A1 MET 370 HB3 0.04 -0.03 0.01 -0.04 2.03 2.01 1sp3A1 MET 370 HG2 -0.12 0.19 0.09 -0.04 2.63 2.74 1sp3A1 MET 370 HG3 -0.02 -0.15 -0.01 -0.04 2.56 2.34 1sp3A1 MET 370 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.98 1sp3A1 GLU 371 H -0.00 0.59 -0.06 -0.55 8.60 8.58 1sp3A1 GLU 371 HA 0.02 0.10 0.59 -0.75 4.29 4.25 1sp3A1 GLU 371 HB2 0.01 0.05 0.05 -0.04 2.09 2.17 1sp3A1 GLU 371 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 1sp3A1 GLU 371 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1sp3A1 GLU 371 HG3 0.03 0.13 0.13 -0.04 2.34 2.59 1sp3A1 ALA 372 H 0.00 0.21 -0.59 -0.55 8.40 7.48 1sp3A1 ALA 372 HA 0.03 0.17 0.93 -0.75 4.34 4.71 1sp3A1 ALA 372 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1sp3A1 ASN 373 H 0.01 0.28 -0.18 -0.55 8.53 8.10 1sp3A1 ASN 373 HA 0.04 0.06 0.56 -0.75 4.76 4.66 1sp3A1 ASN 373 HB2 0.01 0.26 0.20 -0.04 2.88 3.31 1sp3A1 ASN 373 HB3 0.02 -0.03 0.22 -0.04 2.79 2.96 1sp3A1 ASN 373 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1sp3A1 ASN 373 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1sp3A1 PRO 374 HA 0.03 0.10 0.49 -0.51 4.44 4.56 1sp3A1 PRO 374 HB2 0.04 0.05 0.02 -0.04 2.28 2.34 1sp3A1 PRO 374 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 1sp3A1 PRO 374 HG2 0.06 -0.01 0.16 -0.04 2.03 2.21 1sp3A1 PRO 374 HG3 0.10 0.07 0.14 -0.04 2.03 2.29 1sp3A1 PRO 374 HD2 0.07 0.03 0.33 -0.04 3.68 4.07 1sp3A1 PRO 374 HD3 0.08 0.26 0.32 -0.04 3.65 4.26 1sp3A1 THR 375 H 0.03 0.14 -0.07 -0.55 8.28 7.84 1sp3A1 THR 375 HA 0.01 0.11 0.46 -0.75 4.39 4.22 1sp3A1 THR 375 HB 0.01 0.04 -0.09 -0.04 4.32 4.24 1sp3A1 THR 375 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1sp3A1 MET 376 H 0.02 0.08 -0.25 -0.55 8.47 7.78 1sp3A1 MET 376 HA 0.02 0.01 0.31 -0.75 4.52 4.11 1sp3A1 MET 376 HB2 0.02 0.25 0.17 -0.04 2.15 2.55 1sp3A1 MET 376 HB3 0.03 0.06 0.03 -0.04 2.03 2.11 1sp3A1 MET 376 HG2 0.02 -0.08 0.08 -0.04 2.63 2.60 1sp3A1 MET 376 HG3 0.02 -0.00 0.08 -0.04 2.56 2.62 1sp3A1 MET 376 HE3 0.06 -0.02 0.03 -0.04 2.10 2.13 1sp3A1 LEU 377 H 0.02 0.45 -0.21 -0.55 8.37 8.09 1sp3A1 LEU 377 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1sp3A1 LEU 377 HB2 0.02 0.11 0.18 -0.04 1.64 1.92 1sp3A1 LEU 377 HB3 0.02 -0.07 -0.00 -0.04 1.64 1.55 1sp3A1 LEU 377 HG 0.02 0.14 -0.02 -0.04 1.64 1.74 1sp3A1 LEU 377 HD13 0.03 0.01 -0.15 -0.04 0.93 0.77 1sp3A1 LEU 377 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1sp3A1 GLU 378 H 0.02 0.60 -0.00 -0.55 8.60 8.67 1sp3A1 GLU 378 HA 0.01 -0.02 0.46 -0.75 4.29 3.98 1sp3A1 GLU 378 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 1sp3A1 GLU 378 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 1sp3A1 GLU 378 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1sp3A1 GLU 378 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1sp3A1 LYS 379 H 0.01 0.41 -0.42 -0.55 8.42 7.86 1sp3A1 LYS 379 HA 0.00 0.15 0.84 -0.75 4.32 4.55 1sp3A1 LYS 379 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1sp3A1 LYS 379 HB3 -0.00 -0.05 0.15 -0.04 1.79 1.84 1sp3A1 LYS 379 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.27 1sp3A1 LYS 379 HG3 0.00 0.34 0.02 -0.04 1.46 1.78 1sp3A1 LYS 379 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 1sp3A1 LYS 379 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1sp3A1 LYS 379 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1sp3A1 LYS 379 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1sp3A1 GLY 380 H 0.01 0.52 -0.32 -0.55 8.43 8.10 1sp3A1 GLY 380 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1sp3A1 GLY 380 HA3 0.01 -0.03 0.42 -0.51 4.01 3.89 1sp3A1 ILE 381 H 0.02 0.52 -0.21 -0.55 8.25 8.02 1sp3A1 ILE 381 HA 0.02 0.04 0.52 -0.75 4.18 4.00 1sp3A1 ILE 381 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1sp3A1 ILE 381 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 1sp3A1 ILE 381 HG13 0.01 0.15 -0.14 -0.04 1.21 1.20 1sp3A1 ILE 381 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.68 1sp3A1 ILE 381 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1sp3A1 LYS 382 H 0.02 0.20 0.17 -0.55 8.42 8.26 1sp3A1 LYS 382 HA 0.05 0.15 0.83 -0.75 4.32 4.61 1sp3A1 LYS 382 HB2 0.01 -0.02 0.05 -0.04 1.87 1.88 1sp3A1 LYS 382 HB3 0.02 0.11 -0.10 -0.04 1.79 1.78 1sp3A1 LYS 382 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1sp3A1 LYS 382 HG3 0.03 0.10 -0.20 -0.04 1.46 1.35 1sp3A1 LYS 382 HD2 0.01 0.14 -0.07 -0.04 1.69 1.72 1sp3A1 LYS 382 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.56 1sp3A1 LYS 382 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 1sp3A1 LYS 382 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1sp3A1 TYR 383 H 0.16 0.16 0.04 -0.55 8.29 8.11 1sp3A1 TYR 383 HA -0.01 -0.00 0.46 -0.75 4.56 4.26 1sp3A1 TYR 383 HB2 -0.01 0.11 0.03 -0.04 3.06 3.16 1sp3A1 TYR 383 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 1sp3A1 TYR 383 HD2 -0.01 0.06 0.00 -0.04 7.15 7.16 1sp3A1 TYR 383 HE2 0.01 0.10 -0.10 -0.04 6.85 6.83 1sp3A1 SER 384 H -0.14 0.05 0.23 -0.55 8.46 8.05 1sp3A1 SER 384 HA -0.17 0.26 0.52 -0.75 4.49 4.35 1sp3A1 SER 384 HB2 -0.12 0.07 0.13 -0.04 3.95 4.00 1sp3A1 SER 384 HB3 -0.08 0.07 0.14 -0.04 3.93 4.01 1sp3A1 GLY 385 H -2.15 0.01 -0.20 -0.55 8.43 5.55 1sp3A1 GLY 385 HA2 -0.63 0.00 0.26 -0.51 4.01 3.13 1sp3A1 GLY 385 HA3 -0.30 0.26 0.82 -0.51 4.01 4.28 1sp3A1 GLU 386 H -0.31 0.03 -0.11 -0.55 8.60 7.67 1sp3A1 GLU 386 HA -0.02 0.21 0.89 -0.75 4.29 4.63 1sp3A1 GLU 386 HB2 -0.11 -0.10 0.03 -0.04 2.09 1.88 1sp3A1 GLU 386 HB3 -0.11 0.04 -0.06 -0.04 1.99 1.82 1sp3A1 GLU 386 HG2 -0.07 0.07 -0.03 -0.04 2.34 2.27 1sp3A1 GLU 386 HG3 -0.09 0.04 -0.21 -0.04 2.34 2.04 1sp3A1 TYR 387 H -0.14 0.28 0.21 -0.55 8.29 8.09 1sp3A1 TYR 387 HA -0.27 0.22 1.29 -0.75 4.56 5.05 1sp3A1 TYR 387 HB2 -0.40 0.12 0.12 -0.04 3.06 2.86 1sp3A1 TYR 387 HB3 -0.03 -0.09 -0.18 -0.04 2.98 2.64 1sp3A1 TYR 387 HD2 -0.39 0.04 -0.16 -0.04 7.15 6.60 1sp3A1 TYR 387 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1sp3A1 ASP 388 H -0.62 0.63 0.36 -0.55 8.40 8.22 1sp3A1 ASP 388 HA -0.37 0.10 0.36 -0.75 4.63 3.96 1sp3A1 ASP 388 HB2 -0.38 0.02 -0.13 -0.04 2.71 2.18 1sp3A1 ASP 388 HB3 -0.62 0.04 -0.02 -0.04 2.70 2.05 1sp3A1 PHE 389 H 0.18 0.21 0.15 -0.55 8.34 8.33 1sp3A1 PHE 389 HA 0.10 0.31 0.86 -0.75 4.62 5.14 1sp3A1 PHE 389 HB2 0.05 -0.00 0.06 -0.04 3.15 3.23 1sp3A1 PHE 389 HB3 0.06 -0.04 -0.09 -0.04 3.06 2.96 1sp3A1 PHE 389 HD2 -0.06 -0.05 -0.24 -0.04 7.28 6.88 1sp3A1 PHE 389 HE2 -0.34 0.03 -0.14 -0.04 7.38 6.89 1sp3A1 PHE 389 HZ -1.39 0.01 -0.11 -0.04 7.32 5.79 1sp3A1 ALA 390 H 0.37 0.66 0.28 -0.55 8.40 9.16 1sp3A1 ALA 390 HA 0.13 0.21 0.92 -0.75 4.34 4.85 1sp3A1 ALA 390 HB3 -0.19 0.03 -0.04 -0.04 1.41 1.16 1sp3A1 ALA 391 H 0.05 0.22 0.20 -0.55 8.40 8.32 1sp3A1 ALA 391 HA 0.06 0.18 0.63 -0.75 4.34 4.45 1sp3A1 ALA 391 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1sp3A1 THR 392 H -0.01 0.58 0.45 -0.55 8.28 8.75 1sp3A1 THR 392 HA -0.00 0.16 0.95 -0.75 4.39 4.74 1sp3A1 THR 392 HB -0.14 0.09 0.14 -0.04 4.32 4.37 1sp3A1 THR 392 HG23 -0.30 0.01 -0.22 -0.04 1.22 0.67 1sp3A1 GLU 393 H 0.02 0.66 0.36 -0.55 8.60 9.09 1sp3A1 GLU 393 HA -0.02 0.29 0.68 -0.75 4.29 4.48 1sp3A1 GLU 393 HB2 0.04 0.04 0.11 -0.04 2.09 2.23 1sp3A1 GLU 393 HB3 0.07 -0.02 -0.04 -0.04 1.99 1.95 1sp3A1 GLU 393 HG2 0.20 -0.06 -0.13 -0.04 2.34 2.32 1sp3A1 GLU 393 HG3 0.51 0.03 -0.23 -0.04 2.34 2.62 1sp3A1 MET 394 H -0.01 0.57 0.35 -0.55 8.47 8.83 1sp3A1 MET 394 HA 0.02 0.03 0.95 -0.75 4.52 4.77 1sp3A1 MET 394 HB2 -0.07 -0.03 -0.13 -0.04 2.15 1.88 1sp3A1 MET 394 HB3 -0.03 0.01 0.06 -0.04 2.03 2.03 1sp3A1 MET 394 HG2 -1.92 0.07 -0.20 -0.04 2.63 0.54 1sp3A1 MET 394 HG3 -0.50 -0.05 0.10 -0.04 2.56 2.07 1sp3A1 MET 394 HE3 -0.25 0.04 -0.06 -0.04 2.10 1.79 1sp3A1 TRP 395 H -0.11 0.16 0.13 -0.55 7.97 7.60 1sp3A1 TRP 395 HA -0.07 0.28 0.80 -0.75 4.62 4.87 1sp3A1 TRP 395 HB2 -0.36 -0.07 -0.09 -0.04 3.23 2.67 1sp3A1 TRP 395 HB3 -0.44 0.01 -0.10 -0.04 3.23 2.66 1sp3A1 TRP 395 HD1 -0.07 0.03 -0.12 -0.04 7.22 7.02 1sp3A1 TRP 395 HE1 0.12 -0.03 -0.10 -0.04 10.20 10.15 1sp3A1 TRP 395 HE3 -1.08 -0.01 -0.16 -0.04 7.59 6.30 1sp3A1 TRP 395 HZ2 0.10 -0.02 -0.06 -0.04 7.44 7.42 1sp3A1 TRP 395 HZ3 -0.28 0.04 -0.35 -0.04 7.13 6.50 1sp3A1 TRP 395 HH2 -0.03 0.01 -0.11 -0.04 7.19 7.01 1sp3A1 TRP 396 H 0.33 0.81 0.40 -0.55 7.97 8.97 1sp3A1 TRP 396 HA 0.10 0.11 0.80 -0.75 4.62 4.87 1sp3A1 TRP 396 HB2 -0.31 -0.02 0.12 -0.04 3.23 2.98 1sp3A1 TRP 396 HB3 -0.54 0.05 0.00 -0.04 3.23 2.70 1sp3A1 TRP 396 HD1 -0.10 -0.03 0.03 -0.04 7.22 7.08 1sp3A1 TRP 396 HE1 -0.05 -0.02 -0.08 -0.04 10.20 10.01 1sp3A1 TRP 396 HE3 -0.09 0.17 -0.17 -0.04 7.59 7.46 1sp3A1 TRP 396 HZ2 0.17 -0.07 -0.11 -0.04 7.44 7.39 1sp3A1 TRP 396 HZ3 0.09 -0.05 -0.07 -0.04 7.13 7.07 1sp3A1 TRP 396 HH2 0.26 -0.09 -0.12 -0.04 7.19 7.21 1sp3A1 ARG 397 H 0.29 0.08 0.15 -0.55 8.46 8.42 1sp3A1 ARG 397 HA -0.47 0.19 0.43 -0.75 4.34 3.74 1sp3A1 ARG 397 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1sp3A1 ARG 397 HB3 -0.18 0.08 -0.09 -0.04 1.80 1.58 1sp3A1 ARG 397 HG2 -0.45 0.07 -0.02 -0.04 1.67 1.23 1sp3A1 ARG 397 HG3 -0.01 -0.09 0.07 -0.04 1.67 1.60 1sp3A1 ARG 397 HD2 -0.48 -0.05 -0.02 -0.04 3.22 2.64 1sp3A1 ARG 397 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 1sp3A1 ILE 398 H -0.26 0.65 0.32 -0.55 8.25 8.40 1sp3A1 ILE 398 HA -0.02 0.02 0.83 -0.75 4.18 4.26 1sp3A1 ILE 398 HB -0.12 0.10 -0.07 -0.04 1.89 1.77 1sp3A1 ILE 398 HG12 -0.21 -0.10 -0.21 -0.04 1.49 0.92 1sp3A1 ILE 398 HG13 -0.30 0.08 -0.29 -0.04 1.21 0.66 1sp3A1 ILE 398 HG23 0.00 0.00 -0.23 -0.04 0.93 0.66 1sp3A1 ILE 398 HD13 -0.45 0.01 -0.11 -0.04 0.88 0.29 1sp3A1 ASN 399 H -0.06 -0.01 0.16 -0.55 8.53 8.07 1sp3A1 ASN 399 HA -0.11 0.23 1.01 -0.75 4.76 5.13 1sp3A1 ASN 399 HB2 -0.45 -0.00 -0.08 -0.04 2.88 2.31 1sp3A1 ASN 399 HB3 -0.35 -0.01 -0.00 -0.04 2.79 2.39 1sp3A1 ASN 399 HD21 -0.03 -0.00 -0.20 -0.04 7.03 6.76 1sp3A1 ASN 399 HD22 -0.04 0.03 -0.23 -0.04 7.74 7.46 1sp3A1 HIS 400 H -0.02 -0.05 0.14 -0.55 8.41 7.94 1sp3A1 HIS 400 HA 0.06 0.13 0.83 -0.75 4.63 4.89 1sp3A1 HIS 400 HB2 0.01 0.27 0.09 -0.04 3.26 3.59 1sp3A1 HIS 400 HB3 0.04 -0.10 0.19 -0.04 3.20 3.29 1sp3A1 HIS 400 HD2 0.08 -0.01 -0.06 -0.04 6.97 6.94 1sp3A1 HIS 400 HE1 -0.06 0.05 -0.08 -0.04 7.75 7.61 1sp3A1 MET 401 H 0.16 0.03 0.21 -0.55 8.47 8.32 1sp3A1 MET 401 HA 0.08 0.14 0.52 -0.75 4.52 4.50 1sp3A1 MET 401 HB2 0.12 0.18 0.32 -0.04 2.15 2.74 1sp3A1 MET 401 HB3 0.09 0.10 0.34 -0.04 2.03 2.52 1sp3A1 MET 401 HG2 0.04 0.01 0.06 -0.04 2.63 2.70 1sp3A1 MET 401 HG3 0.08 0.07 -0.08 -0.04 2.56 2.59 1sp3A1 MET 401 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 1sp3A1 VAL 402 H 0.13 -0.12 -0.09 -0.55 8.24 7.60 1sp3A1 VAL 402 HA 0.09 0.32 0.40 -0.75 4.13 4.19 1sp3A1 VAL 402 HB 0.15 -0.25 0.11 -0.04 2.12 2.09 1sp3A1 VAL 402 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 1sp3A1 VAL 402 HG23 0.13 0.00 -0.10 -0.04 0.95 0.94 1sp3A1 SER 403 H 0.08 0.55 0.36 -0.55 8.46 8.90 1sp3A1 SER 403 HA 0.03 0.13 0.59 -0.75 4.49 4.48 1sp3A1 SER 403 HB2 0.08 0.02 -0.01 -0.04 3.95 3.99 1sp3A1 SER 403 HB3 0.06 -0.08 0.04 -0.04 3.93 3.90 1sp3A1 PRO 404 HA -0.03 0.05 0.43 -0.51 4.44 4.38 1sp3A1 PRO 404 HB2 0.00 -0.09 -0.06 -0.04 2.28 2.10 1sp3A1 PRO 404 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 1sp3A1 PRO 404 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.97 1sp3A1 PRO 404 HG3 -0.02 0.03 -0.06 -0.04 2.03 1.93 1sp3A1 PRO 404 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 1sp3A1 PRO 404 HD3 -0.01 0.32 0.14 -0.04 3.65 4.07 1sp3A1 LYS 405 H 0.00 0.12 0.15 -0.55 8.42 8.14 1sp3A1 LYS 405 HA 0.11 0.16 0.27 -0.75 4.32 4.11 1sp3A1 LYS 405 HB2 0.07 0.02 0.09 -0.04 1.87 2.00 1sp3A1 LYS 405 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 1sp3A1 LYS 405 HG2 0.01 -0.09 0.12 -0.04 1.46 1.46 1sp3A1 LYS 405 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 1sp3A1 LYS 405 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1sp3A1 LYS 405 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1sp3A1 LYS 405 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sp3A1 LYS 405 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1sp3A1 GLU 406 H 0.02 0.01 -0.34 -0.55 8.60 7.74 1sp3A1 GLU 406 HA 0.01 0.06 0.31 -0.75 4.29 3.92 1sp3A1 GLU 406 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 1sp3A1 GLU 406 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1sp3A1 GLU 406 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1sp3A1 GLU 406 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1sp3A1 GLN 407 H 0.03 0.41 -0.40 -0.55 8.47 7.96 1sp3A1 GLN 407 HA 0.03 0.20 0.96 -0.75 4.36 4.79 1sp3A1 GLN 407 HB2 0.08 0.05 0.06 -0.04 2.15 2.30 1sp3A1 GLN 407 HB3 0.07 -0.03 0.06 -0.04 2.02 2.08 1sp3A1 GLN 407 HG2 0.03 0.14 -0.05 -0.04 2.40 2.48 1sp3A1 GLN 407 HG3 0.05 0.03 -0.00 -0.04 2.39 2.42 1sp3A1 GLN 407 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 1sp3A1 GLN 407 HE22 0.01 -0.05 -0.08 -0.04 7.69 7.53 1sp3A1 ALA 408 H 0.01 0.24 -0.24 -0.55 8.40 7.86 1sp3A1 ALA 408 HA -0.09 0.25 0.60 -0.75 4.34 4.34 1sp3A1 ALA 408 HB3 -0.19 -0.05 -0.02 -0.04 1.41 1.11 1sp3A1 LEU 409 H -0.18 0.60 0.33 -0.55 8.37 8.58 1sp3A1 LEU 409 HA -0.12 -0.00 0.48 -0.75 4.35 3.96 1sp3A1 LEU 409 HB2 -0.21 -0.10 0.13 -0.04 1.64 1.43 1sp3A1 LEU 409 HB3 -0.18 -0.08 -0.00 -0.04 1.64 1.33 1sp3A1 LEU 409 HG -0.16 0.21 0.16 -0.04 1.64 1.81 1sp3A1 LEU 409 HD13 -0.25 -0.03 -0.10 -0.04 0.93 0.51 1sp3A1 LEU 409 HD23 -0.17 -0.00 0.06 -0.04 0.89 0.74 1sp3A1 ASN 410 H -0.08 0.08 0.19 -0.55 8.53 8.17 1sp3A1 ASN 410 HA -0.12 0.25 0.79 -0.75 4.76 4.94 1sp3A1 ASN 410 HB2 -0.05 0.21 0.06 -0.04 2.88 3.06 1sp3A1 ASN 410 HB3 -0.04 -0.15 0.09 -0.04 2.79 2.65 1sp3A1 ASN 410 HD21 -0.04 -0.05 0.00 -0.04 7.03 6.91 1sp3A1 ASN 410 HD22 -0.03 0.11 -0.01 -0.04 7.74 7.77 1sp3A1 CYS 411 H -0.05 0.19 0.12 -0.55 8.50 8.21 1sp3A1 CYS 411 HA 0.05 0.10 0.25 -0.75 4.58 4.22 1sp3A1 CYS 411 HB2 0.03 0.02 0.04 -0.04 2.97 3.01 1sp3A1 CYS 411 HB3 0.07 0.03 0.06 -0.04 2.97 3.09 1sp3A1 ASN 412 H 0.00 0.08 -0.27 -0.55 8.53 7.80 1sp3A1 ASN 412 HA 0.06 0.15 0.40 -0.75 4.76 4.62 1sp3A1 ASN 412 HB2 0.01 0.01 0.04 -0.04 2.88 2.91 1sp3A1 ASN 412 HB3 0.02 0.05 0.11 -0.04 2.79 2.92 1sp3A1 ASN 412 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1sp3A1 ASN 412 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1sp3A1 ASP 413 H -0.04 0.62 -0.21 -0.55 8.40 8.22 1sp3A1 ASP 413 HA -0.05 0.11 0.69 -0.75 4.63 4.63 1sp3A1 ASP 413 HB2 -0.12 0.14 0.12 -0.04 2.71 2.81 1sp3A1 ASP 413 HB3 -0.13 0.03 0.06 -0.04 2.70 2.62 1sp3A1 CYS 414 H -0.08 0.22 -0.10 -0.55 8.50 7.99 1sp3A1 CYS 414 HA -0.20 0.07 0.85 -0.75 4.58 4.55 1sp3A1 CYS 414 HB2 -0.30 0.02 -0.01 -0.04 2.97 2.65 1sp3A1 CYS 414 HB3 -0.28 -0.03 -0.08 -0.04 2.97 2.53 1sp3A1 HIS 415 H 0.06 0.53 0.24 -0.55 8.41 8.69 1sp3A1 HIS 415 HA 0.24 0.12 0.61 -0.75 4.63 4.84 1sp3A1 HIS 415 HB2 0.05 0.04 0.01 -0.04 3.26 3.32 1sp3A1 HIS 415 HB3 0.02 -0.11 0.10 -0.04 3.20 3.18 1sp3A1 HIS 415 HD2 0.06 0.00 0.04 -0.04 6.97 7.03 1sp3A1 HIS 415 HE1 -0.14 0.03 -0.05 -0.04 7.75 7.55 1sp3A1 ASN 416 H 0.15 0.04 0.11 -0.55 8.53 8.28 1sp3A1 ASN 416 HA 0.06 0.03 0.36 -0.75 4.76 4.45 1sp3A1 ASN 416 HB2 0.07 0.12 -0.15 -0.04 2.88 2.88 1sp3A1 ASN 416 HB3 0.05 0.01 0.18 -0.04 2.79 2.98 1sp3A1 ASN 416 HD21 0.02 0.01 -0.08 -0.04 7.03 6.95 1sp3A1 ASN 416 HD22 0.04 -0.00 -0.11 -0.04 7.74 7.63 1sp3A1 LYS 417 H 0.05 0.07 0.21 -0.55 8.42 8.19 1sp3A1 LYS 417 HA 0.06 0.13 0.38 -0.75 4.32 4.14 1sp3A1 LYS 417 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1sp3A1 LYS 417 HB3 0.03 0.02 0.14 -0.04 1.79 1.93 1sp3A1 LYS 417 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1sp3A1 LYS 417 HG3 0.04 -0.12 -0.04 -0.04 1.46 1.29 1sp3A1 LYS 417 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1sp3A1 LYS 417 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1sp3A1 LYS 417 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1sp3A1 LYS 417 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1sp3A1 GLY 418 H 0.07 0.45 -0.41 -0.55 8.43 7.99 1sp3A1 GLY 418 HA2 0.00 -0.06 0.37 -0.51 4.01 3.82 1sp3A1 GLY 418 HA3 0.01 -0.09 -0.36 -0.51 4.01 3.06 1sp3A1 THR 419 H -0.03 0.09 0.22 -0.55 8.28 8.01 1sp3A1 THR 419 HA -0.05 0.24 0.99 -0.75 4.39 4.82 1sp3A1 THR 419 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 1sp3A1 THR 419 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1sp3A1 ARG 420 H -0.14 0.48 0.24 -0.55 8.46 8.49 1sp3A1 ARG 420 HA -0.06 0.06 0.48 -0.75 4.34 4.06 1sp3A1 ARG 420 HB2 -0.31 -0.04 -0.00 -0.04 1.90 1.50 1sp3A1 ARG 420 HB3 -0.44 -0.01 -0.05 -0.04 1.80 1.26 1sp3A1 ARG 420 HG2 -0.12 -0.01 0.17 -0.04 1.67 1.66 1sp3A1 ARG 420 HG3 -0.19 -0.10 -0.02 -0.04 1.67 1.32 1sp3A1 ARG 420 HD2 -0.04 0.05 0.05 -0.04 3.22 3.23 1sp3A1 ARG 420 HD3 -0.02 0.01 0.09 -0.04 3.22 3.25 1sp3A1 LEU 421 H -0.53 0.13 -0.31 -0.55 8.37 7.11 1sp3A1 LEU 421 HA -0.36 0.19 0.57 -0.75 4.35 4.00 1sp3A1 LEU 421 HB2 -1.78 -0.01 -0.03 -0.04 1.64 -0.22 1sp3A1 LEU 421 HB3 -1.00 -0.02 -0.16 -0.04 1.64 0.41 1sp3A1 LEU 421 HG -0.73 -0.05 -0.18 -0.04 1.64 0.65 1sp3A1 LEU 421 HD13 -0.65 -0.00 -0.13 -0.04 0.93 0.10 1sp3A1 LEU 421 HD23 -0.76 0.04 -0.29 -0.04 0.89 -0.16 1sp3A1 ASP 422 H -0.17 0.22 0.06 -0.55 8.40 7.96 1sp3A1 ASP 422 HA -0.13 0.21 0.87 -0.75 4.63 4.83 1sp3A1 ASP 422 HB2 0.03 0.01 0.23 -0.04 2.71 2.94 1sp3A1 ASP 422 HB3 0.04 -0.11 0.13 -0.04 2.70 2.72 1sp3A1 TRP 423 H -0.19 0.36 -0.04 -0.55 7.97 7.56 1sp3A1 TRP 423 HA 0.14 0.07 0.15 -0.75 4.62 4.23 1sp3A1 TRP 423 HB2 0.07 -0.06 0.02 -0.04 3.23 3.23 1sp3A1 TRP 423 HB3 0.13 0.06 -0.25 -0.04 3.23 3.13 1sp3A1 TRP 423 HD1 0.01 0.01 0.04 -0.04 7.22 7.24 1sp3A1 TRP 423 HE1 -0.06 0.23 0.08 -0.04 10.20 10.40 1sp3A1 TRP 423 HE3 -0.27 -0.03 -0.09 -0.04 7.59 7.16 1sp3A1 TRP 423 HZ2 -0.48 0.06 -0.23 -0.04 7.44 6.75 1sp3A1 TRP 423 HZ3 -0.59 0.03 -0.08 -0.04 7.13 6.45 1sp3A1 TRP 423 HH2 -0.36 -0.01 -0.09 -0.04 7.19 6.69 1sp3A1 GLN 424 H 0.27 0.09 -0.11 -0.55 8.47 8.17 1sp3A1 GLN 424 HA 0.24 0.35 0.41 -0.75 4.36 4.60 1sp3A1 GLN 424 HB2 0.13 0.03 -0.02 -0.04 2.15 2.25 1sp3A1 GLN 424 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 1sp3A1 GLN 424 HG2 0.19 -0.10 0.09 -0.04 2.40 2.55 1sp3A1 GLN 424 HG3 0.12 0.05 0.03 -0.04 2.39 2.55 1sp3A1 GLN 424 HE21 0.11 -0.08 0.00 -0.04 6.97 6.96 1sp3A1 GLN 424 HE22 0.12 0.08 0.04 -0.04 7.69 7.88 1sp3A1 ALA 425 H 0.15 0.09 -0.19 -0.55 8.40 7.90 1sp3A1 ALA 425 HA 0.12 0.06 0.43 -0.75 4.34 4.20 1sp3A1 ALA 425 HB3 0.12 0.02 0.09 -0.04 1.41 1.59 1sp3A1 LEU 426 H 0.24 0.37 -0.36 -0.55 8.37 8.08 1sp3A1 LEU 426 HA 0.34 0.05 0.54 -0.75 4.35 4.53 1sp3A1 LEU 426 HB2 0.50 0.07 0.01 -0.04 1.64 2.17 1sp3A1 LEU 426 HB3 0.49 -0.07 0.04 -0.04 1.64 2.06 1sp3A1 LEU 426 HG 0.05 0.07 -0.05 -0.04 1.64 1.67 1sp3A1 LEU 426 HD13 -0.20 -0.03 -0.19 -0.04 0.93 0.48 1sp3A1 LEU 426 HD23 -0.26 0.03 -0.11 -0.04 0.89 0.50 1sp3A1 GLY 427 H 0.23 0.42 -0.58 -0.55 8.43 7.96 1sp3A1 GLY 427 HA2 0.10 0.04 0.30 -0.51 4.01 3.95 1sp3A1 GLY 427 HA3 0.07 0.00 0.67 -0.51 4.01 4.24 1sp3A1 TYR 428 H 0.43 0.44 -0.12 -0.55 8.29 8.49 1sp3A1 TYR 428 HA 0.15 0.07 0.64 -0.75 4.56 4.66 1sp3A1 TYR 428 HB2 0.42 -0.09 -0.05 -0.04 3.06 3.30 1sp3A1 TYR 428 HB3 0.09 0.23 -0.06 -0.04 2.98 3.19 1sp3A1 TYR 428 HD2 0.31 0.08 -0.05 -0.04 7.15 7.45 1sp3A1 TYR 428 HE2 0.34 0.00 -0.11 -0.04 6.85 7.04 1sp3A1 GLN 429 H 0.15 0.16 0.09 -0.55 8.47 8.33 1sp3A1 GLN 429 HA 0.10 0.09 0.70 -0.75 4.36 4.50 1sp3A1 GLN 429 HB2 0.05 -0.04 0.20 -0.04 2.15 2.32 1sp3A1 GLN 429 HB3 0.04 -0.01 0.06 -0.04 2.02 2.08 1sp3A1 GLN 429 HG2 0.06 0.03 -0.06 -0.04 2.40 2.39 1sp3A1 GLN 429 HG3 0.06 0.03 -0.19 -0.04 2.39 2.25 1sp3A1 GLN 429 HE21 0.02 0.00 -0.04 -0.04 6.97 6.90 1sp3A1 GLN 429 HE22 0.03 0.03 -0.09 -0.04 7.69 7.62 1sp3A1 GLY 430 H 0.14 0.14 -0.23 -0.55 8.43 7.93 1sp3A1 GLY 430 HA2 0.05 -0.03 0.25 -0.51 4.01 3.77 1sp3A1 GLY 430 HA3 -0.03 0.14 0.58 -0.51 4.01 4.19 1sp3A1 ASP 431 H -0.29 0.11 0.09 -0.55 8.40 7.76 1sp3A1 ASP 431 HA -2.21 0.14 0.43 -0.75 4.63 2.24 1sp3A1 ASP 431 HB2 -0.25 0.14 0.19 -0.04 2.71 2.75 1sp3A1 ASP 431 HB3 -0.22 -0.06 0.22 -0.04 2.70 2.60 1sp3A1 PRO 432 HA -0.21 0.29 0.40 -0.51 4.44 4.41 1sp3A1 PRO 432 HB2 -0.20 -0.02 -0.11 -0.04 2.28 1.91 1sp3A1 PRO 432 HB3 -0.15 0.14 0.11 -0.04 2.02 2.08 1sp3A1 PRO 432 HG2 -0.54 0.00 0.03 -0.04 2.03 1.48 1sp3A1 PRO 432 HG3 -0.88 0.09 0.06 -0.04 2.03 1.27 1sp3A1 PRO 432 HD2 -2.34 0.02 0.19 -0.04 3.68 1.51 1sp3A1 PRO 432 HD3 -1.76 0.24 0.20 -0.04 3.65 2.28 1sp3A1 MET 433 H -0.26 0.03 -0.35 -0.55 8.47 7.34 1sp3A1 MET 433 HA -0.19 0.18 0.59 -0.75 4.52 4.35 1sp3A1 MET 433 HB2 -0.69 0.01 0.03 -0.04 2.15 1.46 1sp3A1 MET 433 HB3 -0.18 -0.07 -0.01 -0.04 2.03 1.73 1sp3A1 MET 433 HG2 -0.14 0.05 -0.05 -0.04 2.63 2.45 1sp3A1 MET 433 HG3 -0.25 0.02 0.02 -0.04 2.56 2.31 1sp3A1 MET 433 HE3 -0.32 0.00 -0.03 -0.04 2.10 1.71 1sp3A1 LYS 434 H -0.16 0.23 -0.15 -0.55 8.42 7.79 1sp3A1 LYS 434 HA -0.06 0.07 0.54 -0.75 4.32 4.12 1sp3A1 LYS 434 HB2 -0.09 0.11 0.07 -0.04 1.87 1.92 1sp3A1 LYS 434 HB3 -0.04 -0.01 0.12 -0.04 1.79 1.82 1sp3A1 LYS 434 HG2 -0.05 -0.11 0.01 -0.04 1.46 1.27 1sp3A1 LYS 434 HG3 -0.06 -0.03 0.10 -0.04 1.46 1.43 1sp3A1 LYS 434 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 1sp3A1 LYS 434 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1sp3A1 LYS 434 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 1sp3A1 LYS 434 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1sp3A1 ASN 435 H -0.12 0.13 -0.77 -0.55 8.53 7.23 1sp3A1 ASN 435 HA -0.05 0.13 0.71 -0.75 4.76 4.79 1sp3A1 ASN 435 HB2 -0.09 -0.08 -0.24 -0.04 2.88 2.43 1sp3A1 ASN 435 HB3 -0.09 0.07 0.05 -0.04 2.79 2.77 1sp3A1 ASN 435 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1sp3A1 ASN 435 HD22 -0.02 -0.26 -0.11 -0.04 7.74 7.31 1sp3A1 LYS 436 H -0.04 0.19 0.01 -0.55 8.42 8.03 1sp3A1 LYS 436 HA -0.03 0.20 0.49 -0.75 4.32 4.22 1sp3A1 LYS 436 HB2 -0.02 -0.00 0.24 -0.04 1.87 2.04 1sp3A1 LYS 436 HB3 -0.03 0.04 0.08 -0.04 1.79 1.83 1sp3A1 LYS 436 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1sp3A1 LYS 436 HG3 -0.05 0.01 -0.05 -0.04 1.46 1.34 1sp3A1 LYS 436 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1sp3A1 LYS 436 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 1sp3A1 LYS 436 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1sp3A1 LYS 436 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1sp3A1 GLN 437 H -0.01 0.26 -0.26 -0.55 8.47 7.91 1sp3A1 GLN 437 HA -0.00 0.26 1.07 -0.75 4.36 4.93 1sp3A1 GLN 437 HB2 -0.00 0.01 -0.09 -0.04 2.15 2.03 1sp3A1 GLN 437 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.96 1sp3A1 GLN 437 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.27 1sp3A1 GLN 437 HG3 -0.01 -0.06 -0.56 -0.04 2.39 1.71 1sp3A1 GLN 437 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1sp3A1 GLN 437 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1sp3A1 GLY 438 H 0.02 0.13 0.12 -0.55 8.43 8.16 1sp3A1 GLY 438 HA2 0.01 0.24 0.78 -0.51 4.01 4.53 1sp3A1 GLY 438 HA3 0.03 -0.03 0.25 -0.51 4.01 3.75 1sp3A1 PRO 439 HA 0.00 0.22 0.84 -0.51 4.44 4.98 1sp3A1 PRO 439 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 1sp3A1 PRO 439 HB3 0.01 0.23 0.17 -0.04 2.02 2.39 1sp3A1 PRO 439 HG2 0.24 0.25 0.15 -0.04 2.03 2.63 1sp3A1 PRO 439 HG3 0.12 -0.45 0.28 -0.04 2.03 1.93 1sp3A1 PRO 439 HD2 0.09 0.23 0.27 -0.04 3.68 4.22 1sp3A1 PRO 439 HD3 0.05 -0.04 0.36 -0.04 3.65 3.98 1sp3A1 LYS 440 H 0.01 0.30 0.12 -0.55 8.42 8.29 1sp3A1 LYS 440 HA 0.24 0.08 0.45 -0.75 4.32 4.34 1sp3A1 LYS 440 HB2 0.06 0.14 -0.10 -0.04 1.87 1.94 1sp3A1 LYS 440 HB3 0.10 0.01 0.09 -0.04 1.79 1.95 1sp3A1 LYS 440 HG2 0.03 0.01 -0.24 -0.04 1.46 1.22 1sp3A1 LYS 440 HG3 0.03 -0.08 -0.31 -0.04 1.46 1.05 1sp3A1 LYS 440 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1sp3A1 LYS 440 HD3 0.00 0.07 -0.11 -0.04 1.68 1.60 1sp3A1 LYS 440 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 1sp3A1 LYS 440 HE3 0.01 0.00 -0.14 -0.04 2.99 2.82 1sp3A1 HIS 441 H 0.37 0.08 0.03 -0.55 8.41 8.34 1sp3A1 HIS 441 HA -0.09 0.24 0.66 -0.75 4.63 4.69 1sp3A1 HIS 441 HB2 0.44 -0.06 0.12 -0.04 3.26 3.72 1sp3A1 HIS 441 HB3 0.20 -0.05 0.09 -0.04 3.20 3.40 1sp3A1 HIS 441 HD2 -0.34 0.26 0.19 -0.04 6.97 7.04 1sp3A1 HIS 441 HE1 0.17 0.16 0.14 -0.04 7.75 8.17 1sp3A1 LYS 442 H -0.16 0.26 0.17 -0.55 8.42 8.14 1sp3A1 LYS 442 HA -0.67 0.10 -0.16 -0.75 4.32 2.84 1sp3A1 LYS 442 HB2 -0.19 0.50 0.57 -0.04 1.87 2.71 1sp3A1 LYS 442 HB3 -0.15 -0.08 0.12 -0.04 1.79 1.64 1sp3A1 LYS 442 HG2 -0.16 -0.07 0.01 -0.04 1.46 1.20 1sp3A1 LYS 442 HG3 -0.44 0.07 -0.12 -0.04 1.46 0.93 1sp3A1 LYS 442 HD2 -0.08 0.08 0.01 -0.04 1.69 1.65 1sp3A1 LYS 442 HD3 -0.06 -0.08 -0.00 -0.04 1.68 1.50 1sp3A1 LYS 442 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1sp3A1 LYS 442 HE3 -0.06 0.09 -0.10 -0.04 2.99 2.88