============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TRP 14 1.040 28.846 -19.526 -12.142 -99.200 -91.000 TRP6 14 1.020 29.429 -17.373 -11.365 -99.200 -91.000 PHE 38 1.000 35.768 -2.787 -21.215 -99.200 -91.000 TRP 39 1.040 27.974 -7.098 -21.019 -99.200 -91.000 TRP6 39 1.020 26.647 -6.167 -19.294 -99.200 -91.000 HIS 40 0.900 30.607 -0.436 -23.429 -99.200 -91.000 PHE 42 1.000 24.050 -4.393 -29.167 -99.200 -91.000 TYR 43 0.840 31.109 0.919 -27.839 -99.200 -91.000 HIS 53 0.900 22.060 -1.137 -20.902 -99.200 -91.000 TYR 55 0.840 26.986 -10.504 -16.571 -99.200 -91.000 TRP 81 1.040 33.262 3.547 -13.878 -99.200 -91.000 TRP6 81 1.020 34.345 5.440 -13.002 -99.200 -91.000 HIS 85 0.900 23.665 -1.225 -7.089 -99.200 -91.000 TYR 88 0.840 15.320 -7.920 -9.213 -99.200 -91.000 TRP 96 1.040 14.132 -13.168 -12.303 -99.200 -91.000 TRP6 96 1.020 16.330 -13.920 -11.989 -99.200 -91.000 TRP 105 1.040 27.496 -0.734 -5.800 -99.200 -91.000 TRP6 105 1.020 27.198 -2.315 -7.530 -99.200 -91.000 PHE 106 1.000 32.326 8.078 -4.739 -99.200 -91.000 TYR 113 0.840 33.338 -6.027 -2.427 -99.200 -91.000 PHE 116 1.000 22.788 -10.880 -1.807 -99.200 -91.000 TYR 123 0.840 18.232 -19.862 -13.168 -99.200 -91.000 TRP 137 1.040 27.287 3.289 -23.994 -99.200 -91.000 TRP6 137 1.020 28.063 5.505 -23.757 -99.200 -91.000 PHE 146 1.000 32.157 -12.686 -3.409 -99.200 -91.000 TYR 151 0.840 18.837 -20.851 4.014 -99.200 -91.000 TRP 161 1.040 18.612 -8.921 10.772 -99.200 -91.000 TRP6 161 1.020 19.325 -6.665 11.039 -99.200 -91.000 TRP 186 1.040 27.040 13.772 8.634 -99.200 -91.000 TRP6 186 1.020 24.839 14.057 9.446 -99.200 -91.000 TYR 189 0.840 38.851 14.155 3.128 -99.200 -91.000 PHE 194 1.000 38.931 9.625 10.531 -99.200 -91.000 TRP 207 1.040 16.616 3.769 0.703 -99.200 -91.000 TRP6 207 1.020 15.433 2.896 2.528 -99.200 -91.000 HIS 224 0.900 30.185 21.316 10.709 -99.200 -91.000 PHE 227 1.000 34.646 10.896 11.241 -99.200 -91.000 TYR 253 0.840 18.117 18.336 6.061 -99.200 -91.000 TRP 260 1.040 22.891 19.891 4.487 -99.200 -91.000 TRP6 260 1.020 23.389 19.069 6.625 -99.200 -91.000 TYR 272 0.840 34.742 10.776 18.054 -99.200 -91.000 PHE 284 1.000 24.391 21.163 28.703 -99.200 -91.000 TRP 290 1.040 37.996 12.122 17.346 -99.200 -91.000 TRP6 290 1.020 37.753 13.237 15.265 -99.200 -91.000 PHE 295 1.000 40.051 23.119 25.438 -99.200 -91.000 TYR 302 0.840 21.530 27.029 17.703 -99.200 -91.000 TRP 309 1.040 26.498 27.265 19.166 -99.200 -91.000 TRP6 309 1.020 25.857 25.328 20.339 -99.200 -91.000 TYR 329 0.840 41.679 11.380 21.316 -99.200 -91.000 HIS 334 0.900 31.189 9.199 21.233 -99.200 -91.000 TRP 336 1.040 25.640 6.672 27.859 -99.200 -91.000 TRP6 336 1.020 25.441 4.949 29.419 -99.200 -91.000 PHE 338 1.000 18.645 9.794 27.895 -99.200 -91.000 TRP 340 1.040 13.509 14.923 33.744 -99.200 -91.000 TRP6 340 1.020 12.080 13.424 32.603 -99.200 -91.000 PHE 346 1.000 20.086 11.318 34.790 -99.200 -91.000 TRP 356 1.040 19.552 15.379 38.412 -99.200 -91.000 TRP6 356 1.020 17.876 15.097 36.832 -99.200 -91.000 TYR 357 0.840 26.375 18.402 33.308 -99.200 -91.000 TYR 358 0.840 20.189 21.700 38.068 -99.200 -91.000 TYR 389 0.840 11.877 1.657 29.079 -99.200 -91.000 PHE 399 1.000 20.875 -0.845 25.388 -99.200 -91.000 TYR 405 0.840 35.839 5.830 21.652 -99.200 -91.000 HIS 415 0.900 22.831 -0.861 35.936 -99.200 -91.000 PHE 430 1.000 22.381 -6.095 35.791 -99.200 -91.000 TYR 436 0.840 19.321 -14.007 25.830 -99.200 -91.000 PHE 437 1.000 24.575 -13.291 21.844 -99.200 -91.000 PHE 441 1.000 33.462 0.614 19.460 -99.200 -91.000 HIS 442 0.900 25.839 -1.673 22.485 -99.200 -91.000 PHE 453 1.000 16.770 -4.508 16.261 -99.200 -91.000 PHE 464 1.000 38.634 3.190 12.287 -99.200 -91.000 PHE 471 1.000 28.063 -11.876 12.444 -99.200 -91.000 TYR 476 0.840 14.133 -4.535 29.347 -99.200 -91.000 PHE 483 1.000 17.855 -7.203 28.129 -99.200 -91.000 TYR 484 0.840 11.227 -12.210 25.067 -99.200 -91.000 TYR 495 0.840 34.729 3.939 16.202 -99.200 -91.000 HIS 496 0.900 33.631 5.726 12.588 -99.200 -91.000 PHE 508 1.000 19.143 3.082 6.698 -99.200 -91.000 HIS 522 0.900 30.998 -3.881 6.743 -99.200 -91.000 PHE 523 1.000 32.264 2.047 0.739 -99.200 -91.000 PHE 528 1.000 14.720 -7.209 13.396 -99.200 -91.000 TYR 532 0.840 6.887 -3.624 15.548 -99.200 -91.000 TYR 534 0.840 7.389 -10.453 9.203 -99.200 -91.000 TYR 576 0.840 10.082 11.821 12.431 -99.200 -91.000 HIS 581 0.900 31.550 8.611 15.807 -99.200 -91.000 TYR 602 0.840 -9.764 4.759 19.025 -99.200 -91.000 PHE 604 1.000 -2.855 11.528 20.536 -99.200 -91.000 TYR 617 0.840 9.072 18.441 12.163 -99.200 -91.000 TRP 618 1.040 7.680 14.539 19.561 -99.200 -91.000 TRP6 618 1.020 8.137 13.158 21.423 -99.200 -91.000 PHE 621 1.000 5.444 4.387 14.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gofA1 ALA 1 HA 0.03 -0.16 0.14 -0.75 4.34 3.59 1gofA1 ALA 1 HB3 -0.01 -0.05 -0.02 -0.04 1.41 1.29 1gofA1 SER 2 H 0.05 0.09 0.11 -0.55 8.46 8.17 1gofA1 SER 2 HA -0.13 0.22 0.57 -0.75 4.49 4.39 1gofA1 SER 2 HB2 0.33 0.04 -0.10 -0.04 3.95 4.18 1gofA1 SER 2 HB3 0.10 -0.08 -0.02 -0.04 3.93 3.89 1gofA1 ALA 3 H -0.62 0.37 0.19 -0.55 8.40 7.80 1gofA1 ALA 3 HA -0.69 0.01 0.47 -0.75 4.34 3.39 1gofA1 ALA 3 HB3 -0.25 0.06 -0.04 -0.04 1.41 1.14 1gofA1 PRO 4 HA -0.38 0.12 0.55 -0.51 4.44 4.23 1gofA1 PRO 4 HB2 -1.03 -0.12 -0.18 -0.04 2.28 0.91 1gofA1 PRO 4 HB3 -0.88 0.03 -0.13 -0.04 2.02 1.00 1gofA1 PRO 4 HG2 -0.60 0.18 -0.08 -0.04 2.03 1.50 1gofA1 PRO 4 HG3 -0.80 -0.01 -0.09 -0.04 2.03 1.09 1gofA1 PRO 4 HD2 -0.30 0.15 0.20 -0.04 3.68 3.68 1gofA1 PRO 4 HD3 -0.37 0.12 0.12 -0.04 3.65 3.49 1gofA1 ILE 5 H -0.22 0.11 0.06 -0.55 8.25 7.66 1gofA1 ILE 5 HA -0.10 0.15 0.52 -0.75 4.18 3.99 1gofA1 ILE 5 HB -0.10 0.06 0.09 -0.04 1.89 1.90 1gofA1 ILE 5 HG12 -0.15 -0.09 0.10 -0.04 1.49 1.31 1gofA1 ILE 5 HG13 -0.13 -0.05 -0.09 -0.04 1.21 0.90 1gofA1 ILE 5 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1gofA1 ILE 5 HD13 -0.12 0.04 -0.06 -0.04 0.88 0.70 1gofA1 GLY 6 H -0.15 -0.05 -0.29 -0.55 8.43 7.40 1gofA1 GLY 6 HA2 0.02 0.21 0.69 -0.51 4.01 4.42 1gofA1 GLY 6 HA3 0.10 -0.08 -0.02 -0.51 4.01 3.49 1gofA1 SER 7 H 0.14 0.63 0.27 -0.55 8.46 8.96 1gofA1 SER 7 HA 0.23 0.18 0.83 -0.75 4.49 4.98 1gofA1 SER 7 HB2 0.09 0.03 0.05 -0.04 3.95 4.07 1gofA1 SER 7 HB3 0.08 0.02 0.02 -0.04 3.93 4.01 1gofA1 ALA 8 H 0.22 0.12 0.10 -0.55 8.40 8.30 1gofA1 ALA 8 HA -0.43 0.12 0.44 -0.75 4.34 3.71 1gofA1 ALA 8 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1gofA1 ILE 9 H -0.14 0.54 0.37 -0.55 8.25 8.47 1gofA1 ILE 9 HA 0.04 0.09 0.82 -0.75 4.18 4.38 1gofA1 ILE 9 HB 0.35 0.01 0.09 -0.04 1.89 2.30 1gofA1 ILE 9 HG12 0.10 -0.02 -0.09 -0.04 1.49 1.44 1gofA1 ILE 9 HG13 0.07 0.03 -0.18 -0.04 1.21 1.09 1gofA1 ILE 9 HG23 0.40 0.01 -0.17 -0.04 0.93 1.13 1gofA1 ILE 9 HD13 0.12 -0.02 -0.30 -0.04 0.88 0.64 1gofA1 SER 10 H -0.01 0.15 0.13 -0.55 8.46 8.18 1gofA1 SER 10 HA -0.23 0.03 0.40 -0.75 4.49 3.94 1gofA1 SER 10 HB2 -0.13 -0.12 0.02 -0.04 3.95 3.68 1gofA1 SER 10 HB3 -0.10 0.05 0.10 -0.04 3.93 3.93 1gofA1 ARG 11 H -0.49 0.15 0.22 -0.55 8.46 7.79 1gofA1 ARG 11 HA -2.17 0.13 0.58 -0.75 4.34 2.13 1gofA1 ARG 11 HB2 -0.54 -0.02 0.15 -0.04 1.90 1.45 1gofA1 ARG 11 HB3 -0.67 0.10 0.17 -0.04 1.80 1.36 1gofA1 ARG 11 HG2 -3.70 -0.03 -0.04 -0.04 1.67 -2.14 1gofA1 ARG 11 HG3 -1.00 0.15 0.08 -0.04 1.67 0.86 1gofA1 ARG 11 HD2 -0.35 -0.01 0.10 -0.04 3.22 2.91 1gofA1 ARG 11 HD3 -0.30 0.06 0.15 -0.04 3.22 3.09 1gofA1 ASN 12 H -0.28 0.00 -0.20 -0.55 8.53 7.50 1gofA1 ASN 12 HA -0.13 0.09 0.32 -0.75 4.76 4.29 1gofA1 ASN 12 HB2 -0.08 -0.06 0.10 -0.04 2.88 2.80 1gofA1 ASN 12 HB3 -0.05 0.05 0.01 -0.04 2.79 2.75 1gofA1 ASN 12 HD21 -0.06 0.01 0.02 -0.04 7.03 6.95 1gofA1 ASN 12 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 1gofA1 ASN 13 H -0.03 0.07 -0.07 -0.55 8.53 7.94 1gofA1 ASN 13 HA 0.05 0.08 0.45 -0.75 4.76 4.59 1gofA1 ASN 13 HB2 0.11 -0.00 0.04 -0.04 2.88 2.99 1gofA1 ASN 13 HB3 0.12 0.06 -0.01 -0.04 2.79 2.92 1gofA1 ASN 13 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1gofA1 ASN 13 HD22 0.04 0.04 0.00 -0.04 7.74 7.79 1gofA1 TRP 14 H 0.12 0.25 -0.54 -0.55 7.97 7.25 1gofA1 TRP 14 HA -0.03 0.33 0.56 -0.75 4.62 4.73 1gofA1 TRP 14 HB2 -0.00 0.12 0.02 -0.04 3.23 3.32 1gofA1 TRP 14 HB3 -0.00 -0.13 -0.07 -0.04 3.23 2.99 1gofA1 TRP 14 HD1 -0.03 -0.01 -0.15 -0.04 7.22 6.99 1gofA1 TRP 14 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.05 1gofA1 TRP 14 HE3 0.04 -0.00 -0.09 -0.04 7.59 7.49 1gofA1 TRP 14 HZ2 -0.06 -0.05 -0.16 -0.04 7.44 7.13 1gofA1 TRP 14 HZ3 0.00 0.08 -0.11 -0.04 7.13 7.06 1gofA1 TRP 14 HH2 -0.08 -0.22 -0.01 -0.04 7.19 6.84 1gofA1 ALA 15 H 0.11 0.33 0.27 -0.55 8.40 8.57 1gofA1 ALA 15 HA 0.07 0.09 0.80 -0.75 4.34 4.54 1gofA1 ALA 15 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1gofA1 VAL 16 H 0.02 0.18 0.13 -0.55 8.24 8.02 1gofA1 VAL 16 HA -0.12 0.37 1.17 -0.75 4.13 4.79 1gofA1 VAL 16 HB -0.40 0.08 -0.02 -0.04 2.12 1.75 1gofA1 VAL 16 HG13 0.22 -0.00 -0.23 -0.04 0.97 0.92 1gofA1 VAL 16 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 1gofA1 THR 17 H -0.31 0.68 0.38 -0.55 8.28 8.49 1gofA1 THR 17 HA -0.20 0.09 0.88 -0.75 4.39 4.41 1gofA1 THR 17 HB -0.13 -0.04 -0.01 -0.04 4.32 4.10 1gofA1 THR 17 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 1gofA1 CYS 18 H -0.21 0.25 0.23 -0.55 8.50 8.21 1gofA1 CYS 18 HA -0.44 0.43 1.00 -0.75 4.58 4.82 1gofA1 CYS 18 HB2 -0.26 -0.12 -0.01 -0.04 2.97 2.55 1gofA1 CYS 18 HB3 -0.12 0.22 0.12 -0.04 2.97 3.15 1gofA1 ASP 19 H 0.15 0.22 0.33 -0.55 8.40 8.56 1gofA1 ASP 19 HA 0.01 0.11 0.56 -0.75 4.63 4.57 1gofA1 ASP 19 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 1gofA1 ASP 19 HB3 0.07 -0.01 0.16 -0.04 2.70 2.88 1gofA1 SER 20 H 0.20 0.24 0.17 -0.55 8.46 8.52 1gofA1 SER 20 HA -0.42 0.25 0.81 -0.75 4.49 4.37 1gofA1 SER 20 HB2 -0.35 -0.08 -0.15 -0.04 3.95 3.33 1gofA1 SER 20 HB3 -2.06 0.03 0.13 -0.04 3.93 1.99 1gofA1 ALA 21 H -0.33 0.25 0.05 -0.55 8.40 7.82 1gofA1 ALA 21 HA 0.33 0.49 0.65 -0.75 4.34 5.06 1gofA1 ALA 21 HB3 0.40 0.04 0.04 -0.04 1.41 1.85 1gofA1 GLN 22 H 0.27 0.62 0.09 -0.55 8.47 8.91 1gofA1 GLN 22 HA 0.34 0.07 0.73 -0.75 4.36 4.76 1gofA1 GLN 22 HB2 0.30 0.13 -0.03 -0.04 2.15 2.50 1gofA1 GLN 22 HB3 0.07 0.11 -0.05 -0.04 2.02 2.11 1gofA1 GLN 22 HG2 0.14 0.01 0.10 -0.04 2.40 2.60 1gofA1 GLN 22 HG3 0.53 -0.08 -0.06 -0.04 2.39 2.73 1gofA1 GLN 22 HE21 -1.03 -0.01 0.01 -0.04 6.97 5.91 1gofA1 GLN 22 HE22 -0.27 0.08 -0.01 -0.04 7.69 7.45 1gofA1 SER 23 H 0.09 0.13 0.14 -0.55 8.46 8.28 1gofA1 SER 23 HA 0.08 -0.01 0.34 -0.75 4.49 4.15 1gofA1 SER 23 HB2 0.02 0.03 0.05 -0.04 3.95 4.00 1gofA1 SER 23 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1gofA1 GLY 24 H 0.03 0.09 0.14 -0.55 8.43 8.14 1gofA1 GLY 24 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.83 1gofA1 GLY 24 HA3 -0.03 0.19 0.66 -0.51 4.01 4.31 1gofA1 ASN 25 H 0.07 0.60 -0.44 -0.55 8.53 8.22 1gofA1 ASN 25 HA -0.02 0.27 0.76 -0.75 4.76 5.01 1gofA1 ASN 25 HB2 0.14 0.03 0.15 -0.04 2.88 3.16 1gofA1 ASN 25 HB3 0.13 -0.10 0.28 -0.04 2.79 3.06 1gofA1 ASN 25 HD21 -0.09 -0.04 -0.12 -0.04 7.03 6.73 1gofA1 ASN 25 HD22 0.11 -0.04 -0.11 -0.04 7.74 7.66 1gofA1 GLU 26 H 0.11 0.03 -0.15 -0.55 8.60 8.05 1gofA1 GLU 26 HA 0.23 0.12 0.33 -0.75 4.29 4.22 1gofA1 GLU 26 HB2 0.10 0.00 -0.02 -0.04 2.09 2.13 1gofA1 GLU 26 HB3 0.10 -0.05 0.02 -0.04 1.99 2.02 1gofA1 GLU 26 HG2 0.07 0.06 0.00 -0.04 2.34 2.43 1gofA1 GLU 26 HG3 0.10 0.06 -0.03 -0.04 2.34 2.44 1gofA1 CYS 27 H 0.13 0.17 0.13 -0.55 8.50 8.38 1gofA1 CYS 27 HA -0.36 0.12 0.35 -0.75 4.58 3.93 1gofA1 CYS 27 HB2 -0.18 0.01 0.09 -0.04 2.97 2.86 1gofA1 CYS 27 HB3 -0.13 0.03 0.02 -0.04 2.97 2.85 1gofA1 ASN 28 H 0.06 0.05 -0.27 -0.55 8.53 7.83 1gofA1 ASN 28 HA 0.14 0.13 0.33 -0.75 4.76 4.60 1gofA1 ASN 28 HB2 0.07 0.09 0.06 -0.04 2.88 3.06 1gofA1 ASN 28 HB3 0.05 0.03 0.04 -0.04 2.79 2.88 1gofA1 ASN 28 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 1gofA1 ASN 28 HD22 0.04 0.08 -0.00 -0.04 7.74 7.81 1gofA1 LYS 29 H 0.19 0.68 -0.46 -0.55 8.42 8.27 1gofA1 LYS 29 HA 0.09 0.00 0.29 -0.75 4.32 3.95 1gofA1 LYS 29 HB2 0.23 0.04 -0.38 -0.04 1.87 1.72 1gofA1 LYS 29 HB3 0.11 -0.02 -0.37 -0.04 1.79 1.47 1gofA1 LYS 29 HG2 0.13 -0.01 -0.19 -0.04 1.46 1.35 1gofA1 LYS 29 HG3 0.01 0.16 -0.15 -0.04 1.46 1.44 1gofA1 LYS 29 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1gofA1 LYS 29 HD3 0.06 -0.07 -0.12 -0.04 1.68 1.51 1gofA1 LYS 29 HE2 0.02 -0.24 -0.26 -0.04 2.99 2.47 1gofA1 LYS 29 HE3 -0.03 0.14 -0.01 -0.04 2.99 3.05 1gofA1 ALA 30 H 0.27 0.37 -0.21 -0.55 8.40 8.29 1gofA1 ALA 30 HA 0.16 0.36 0.30 -0.75 4.34 4.41 1gofA1 ALA 30 HB3 0.15 -0.01 -0.01 -0.04 1.41 1.51 1gofA1 ILE 31 H 0.14 0.32 -0.52 -0.55 8.25 7.64 1gofA1 ILE 31 HA 0.04 0.19 0.92 -0.75 4.18 4.58 1gofA1 ILE 31 HB 0.01 -0.01 0.21 -0.04 1.89 2.06 1gofA1 ILE 31 HG12 0.22 -0.09 -0.08 -0.04 1.49 1.51 1gofA1 ILE 31 HG13 0.10 0.23 -0.03 -0.04 1.21 1.47 1gofA1 ILE 31 HG23 0.33 0.03 -0.13 -0.04 0.93 1.11 1gofA1 ILE 31 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 1gofA1 ASP 32 H 0.05 0.41 -0.12 -0.55 8.40 8.19 1gofA1 ASP 32 HA -0.00 0.21 0.82 -0.75 4.63 4.90 1gofA1 ASP 32 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1gofA1 ASP 32 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 1gofA1 GLY 33 H 0.01 0.22 -0.04 -0.55 8.43 8.07 1gofA1 GLY 33 HA2 -0.02 0.02 0.23 -0.51 4.01 3.72 1gofA1 GLY 33 HA3 -0.03 0.19 0.77 -0.51 4.01 4.44 1gofA1 ASN 34 H 0.02 0.13 -0.08 -0.55 8.53 8.06 1gofA1 ASN 34 HA 0.02 0.13 0.97 -0.75 4.76 5.12 1gofA1 ASN 34 HB2 0.01 0.09 -0.08 -0.04 2.88 2.86 1gofA1 ASN 34 HB3 0.03 0.04 0.12 -0.04 2.79 2.94 1gofA1 ASN 34 HD21 0.02 0.03 -0.03 -0.04 7.03 7.00 1gofA1 ASN 34 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 1gofA1 LYS 35 H 0.02 0.22 0.13 -0.55 8.42 8.23 1gofA1 LYS 35 HA 0.05 0.21 0.42 -0.75 4.32 4.25 1gofA1 LYS 35 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 1gofA1 LYS 35 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1gofA1 LYS 35 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 1gofA1 LYS 35 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1gofA1 LYS 35 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1gofA1 LYS 35 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1gofA1 LYS 35 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1gofA1 LYS 35 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1gofA1 ASP 36 H 0.06 -0.05 -0.44 -0.55 8.40 7.42 1gofA1 ASP 36 HA 0.11 0.13 0.63 -0.75 4.63 4.74 1gofA1 ASP 36 HB2 0.04 -0.05 0.03 -0.04 2.71 2.69 1gofA1 ASP 36 HB3 0.05 0.02 -0.02 -0.04 2.70 2.71 1gofA1 THR 37 H 0.09 0.19 -0.16 -0.55 8.28 7.86 1gofA1 THR 37 HA -0.01 0.13 0.91 -0.75 4.39 4.67 1gofA1 THR 37 HB 0.01 -0.03 -0.04 -0.04 4.32 4.23 1gofA1 THR 37 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.10 1gofA1 PHE 38 H -0.25 0.18 0.15 -0.55 8.34 7.87 1gofA1 PHE 38 HA 0.14 0.30 0.78 -0.75 4.62 5.09 1gofA1 PHE 38 HB2 0.08 0.05 -0.48 -0.04 3.15 2.75 1gofA1 PHE 38 HB3 0.06 -0.01 -0.49 -0.04 3.06 2.58 1gofA1 PHE 38 HD2 0.04 0.14 -0.37 -0.04 7.28 7.06 1gofA1 PHE 38 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 1gofA1 PHE 38 HZ -0.07 -0.04 -0.05 -0.04 7.32 7.12 1gofA1 TRP 39 H 0.48 0.56 0.16 -0.55 7.97 8.62 1gofA1 TRP 39 HA 0.16 0.19 0.19 -0.75 4.62 4.41 1gofA1 TRP 39 HB2 0.24 0.08 0.03 -0.04 3.23 3.54 1gofA1 TRP 39 HB3 0.22 0.03 0.14 -0.04 3.23 3.58 1gofA1 TRP 39 HD1 0.13 0.07 -0.04 -0.04 7.22 7.34 1gofA1 TRP 39 HE1 0.03 0.54 0.32 -0.04 10.20 11.05 1gofA1 TRP 39 HE3 0.15 -0.00 -0.16 -0.04 7.59 7.54 1gofA1 TRP 39 HZ2 0.04 -0.13 0.08 -0.04 7.44 7.39 1gofA1 TRP 39 HZ3 0.19 0.02 -0.24 -0.04 7.13 7.05 1gofA1 TRP 39 HH2 0.17 -0.07 -0.22 -0.04 7.19 7.03 1gofA1 HIS 40 H -0.05 0.55 0.34 -0.55 8.41 8.70 1gofA1 HIS 40 HA -0.47 0.22 0.89 -0.75 4.63 4.52 1gofA1 HIS 40 HB2 0.23 0.05 -0.22 -0.04 3.26 3.29 1gofA1 HIS 40 HB3 0.03 -0.08 0.06 -0.04 3.20 3.17 1gofA1 HIS 40 HD2 0.01 -0.00 -0.09 -0.04 6.97 6.84 1gofA1 HIS 40 HE1 -1.11 -0.06 -0.18 -0.04 7.75 6.35 1gofA1 THR 41 H -0.58 0.32 0.21 -0.55 8.28 7.69 1gofA1 THR 41 HA -0.09 0.05 0.36 -0.75 4.39 3.95 1gofA1 THR 41 HB -0.28 0.01 0.09 -0.04 4.32 4.11 1gofA1 THR 41 HG23 -0.68 0.04 0.04 -0.04 1.22 0.58 1gofA1 PHE 42 H -0.03 0.07 0.01 -0.55 8.34 7.84 1gofA1 PHE 42 HA 0.19 -0.05 0.32 -0.75 4.62 4.32 1gofA1 PHE 42 HB2 0.18 -0.00 -0.04 -0.04 3.15 3.25 1gofA1 PHE 42 HB3 0.15 0.17 -0.37 -0.04 3.06 2.96 1gofA1 PHE 42 HD2 0.11 0.02 -0.10 -0.04 7.28 7.27 1gofA1 PHE 42 HE2 0.09 0.17 0.02 -0.04 7.38 7.61 1gofA1 PHE 42 HZ 0.08 0.02 0.08 -0.04 7.32 7.45 1gofA1 TYR 43 H 0.12 0.12 0.21 -0.55 8.29 8.19 1gofA1 TYR 43 HA 0.42 0.32 0.73 -0.75 4.56 5.28 1gofA1 TYR 43 HB2 -0.01 -0.16 0.08 -0.04 3.06 2.93 1gofA1 TYR 43 HB3 -0.18 0.11 -0.06 -0.04 2.98 2.80 1gofA1 TYR 43 HD2 -0.17 0.08 -0.12 -0.04 7.15 6.90 1gofA1 TYR 43 HE2 -0.30 0.01 -0.07 -0.04 6.85 6.45 1gofA1 GLY 44 H 0.32 0.18 0.02 -0.55 8.43 8.40 1gofA1 GLY 44 HA2 0.08 0.07 0.34 -0.51 4.01 3.98 1gofA1 GLY 44 HA3 -0.10 0.04 0.49 -0.51 4.01 3.93 1gofA1 ALA 45 H -0.18 0.24 0.29 -0.55 8.40 8.21 1gofA1 ALA 45 HA -0.06 0.13 0.58 -0.75 4.34 4.23 1gofA1 ALA 45 HB3 -0.11 0.01 0.16 -0.04 1.41 1.43 1gofA1 ASN 46 H -0.10 0.18 -0.65 -0.55 8.53 7.41 1gofA1 ASN 46 HA -0.30 0.15 0.70 -0.75 4.76 4.56 1gofA1 ASN 46 HB2 -0.32 0.01 0.04 -0.04 2.88 2.57 1gofA1 ASN 46 HB3 -1.05 -0.02 0.07 -0.04 2.79 1.75 1gofA1 ASN 46 HD21 -0.38 -0.01 0.07 -0.04 7.03 6.67 1gofA1 ASN 46 HD22 -1.33 -0.02 0.06 -0.04 7.74 6.41 1gofA1 GLY 47 H -0.01 -0.08 -0.36 -0.55 8.43 7.43 1gofA1 GLY 47 HA2 0.08 0.09 0.22 -0.51 4.01 3.88 1gofA1 GLY 47 HA3 0.09 0.15 0.50 -0.51 4.01 4.25 1gofA1 ASP 48 H 0.15 0.13 -0.05 -0.55 8.40 8.08 1gofA1 ASP 48 HA 0.40 0.39 0.61 -0.75 4.63 5.27 1gofA1 ASP 48 HB2 0.12 -0.01 0.13 -0.04 2.71 2.91 1gofA1 ASP 48 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 1gofA1 PRO 49 HA 0.11 -0.05 0.44 -0.51 4.44 4.43 1gofA1 PRO 49 HB2 0.33 0.13 -0.04 -0.04 2.28 2.66 1gofA1 PRO 49 HB3 0.18 0.01 0.06 -0.04 2.02 2.23 1gofA1 PRO 49 HG2 0.26 -0.09 0.01 -0.04 2.03 2.17 1gofA1 PRO 49 HG3 0.37 0.04 -0.02 -0.04 2.03 2.38 1gofA1 PRO 49 HD2 0.39 0.38 -0.10 -0.04 3.68 4.32 1gofA1 PRO 49 HD3 0.33 0.02 -0.53 -0.04 3.65 3.42 1gofA1 LYS 50 H 0.01 -0.01 0.20 -0.55 8.42 8.07 1gofA1 LYS 50 HA -0.06 0.09 0.59 -0.75 4.32 4.18 1gofA1 LYS 50 HB2 -0.05 -0.09 0.18 -0.04 1.87 1.86 1gofA1 LYS 50 HB3 -0.08 0.16 0.17 -0.04 1.79 2.00 1gofA1 LYS 50 HG2 -0.14 -0.02 0.05 -0.04 1.46 1.31 1gofA1 LYS 50 HG3 -0.07 0.00 0.09 -0.04 1.46 1.43 1gofA1 LYS 50 HD2 -0.05 0.02 0.06 -0.04 1.69 1.68 1gofA1 LYS 50 HD3 -0.07 0.02 0.04 -0.04 1.68 1.62 1gofA1 LYS 50 HE2 -0.03 -0.03 0.05 -0.04 2.99 2.94 1gofA1 LYS 50 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.91 1gofA1 PRO 51 HA -0.80 0.03 0.23 -0.51 4.44 3.38 1gofA1 PRO 51 HB2 -0.07 0.27 -0.24 -0.04 2.28 2.20 1gofA1 PRO 51 HB3 -0.02 -0.03 -0.20 -0.04 2.02 1.73 1gofA1 PRO 51 HG2 -0.04 -0.08 -0.02 -0.04 2.03 1.85 1gofA1 PRO 51 HG3 0.02 0.09 -0.12 -0.04 2.03 1.97 1gofA1 PRO 51 HD2 -0.09 0.07 0.17 -0.04 3.68 3.79 1gofA1 PRO 51 HD3 -0.10 -0.01 0.26 -0.04 3.65 3.75 1gofA1 PRO 52 HA -0.11 0.28 0.55 -0.51 4.44 4.65 1gofA1 PRO 52 HB2 -0.06 -0.06 -0.07 -0.04 2.28 2.05 1gofA1 PRO 52 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.94 1gofA1 PRO 52 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.97 1gofA1 PRO 52 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 1gofA1 PRO 52 HD2 -0.08 -0.00 0.18 -0.04 3.68 3.73 1gofA1 PRO 52 HD3 -0.07 0.16 0.50 -0.04 3.65 4.20 1gofA1 HIS 53 H 0.06 0.68 0.38 -0.55 8.41 8.98 1gofA1 HIS 53 HA 0.12 0.16 0.88 -0.75 4.63 5.04 1gofA1 HIS 53 HB2 0.18 -0.01 0.01 -0.04 3.26 3.40 1gofA1 HIS 53 HB3 0.35 -0.08 0.06 -0.04 3.20 3.49 1gofA1 HIS 53 HD2 -0.01 -0.05 -0.32 -0.04 6.97 6.55 1gofA1 HIS 53 HE1 0.04 -0.08 -0.25 -0.04 7.75 7.42 1gofA1 THR 54 H 0.29 0.09 0.27 -0.55 8.28 8.38 1gofA1 THR 54 HA 0.14 0.34 1.02 -0.75 4.39 5.14 1gofA1 THR 54 HB -0.02 -0.06 -0.03 -0.04 4.32 4.17 1gofA1 THR 54 HG23 -0.16 0.01 -0.25 -0.04 1.22 0.78 1gofA1 TYR 55 H 0.08 0.63 0.28 -0.55 8.29 8.74 1gofA1 TYR 55 HA -0.38 0.21 0.90 -0.75 4.56 4.53 1gofA1 TYR 55 HB2 -0.22 -0.03 -0.09 -0.04 3.06 2.69 1gofA1 TYR 55 HB3 -0.04 -0.04 0.18 -0.04 2.98 3.04 1gofA1 TYR 55 HD2 -0.98 -0.03 -0.22 -0.04 7.15 5.87 1gofA1 TYR 55 HE2 -0.25 0.01 -0.08 -0.04 6.85 6.50 1gofA1 THR 56 H -0.45 0.75 0.38 -0.55 8.28 8.41 1gofA1 THR 56 HA -0.03 0.31 1.14 -0.75 4.39 5.06 1gofA1 THR 56 HB -0.08 -0.08 0.08 -0.04 4.32 4.21 1gofA1 THR 56 HG23 0.16 0.01 -0.10 -0.04 1.22 1.25 1gofA1 ILE 57 H 0.04 0.83 0.46 -0.55 8.25 9.03 1gofA1 ILE 57 HA -0.07 0.24 1.01 -0.75 4.18 4.60 1gofA1 ILE 57 HB -0.28 -0.04 0.05 -0.04 1.89 1.57 1gofA1 ILE 57 HG12 0.22 0.02 -0.15 -0.04 1.49 1.53 1gofA1 ILE 57 HG13 0.19 -0.06 -0.44 -0.04 1.21 0.86 1gofA1 ILE 57 HG23 -1.02 -0.01 -0.25 -0.04 0.93 -0.40 1gofA1 ILE 57 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.55 1gofA1 ASP 58 H -0.14 0.53 0.26 -0.55 8.40 8.51 1gofA1 ASP 58 HA -0.50 0.15 0.87 -0.75 4.63 4.39 1gofA1 ASP 58 HB2 -0.06 0.01 -0.01 -0.04 2.71 2.60 1gofA1 ASP 58 HB3 -0.07 0.06 0.23 -0.04 2.70 2.88 1gofA1 MET 59 H -0.46 0.76 0.30 -0.55 8.47 8.53 1gofA1 MET 59 HA -0.39 0.04 0.46 -0.75 4.52 3.88 1gofA1 MET 59 HB2 -0.27 0.24 0.23 -0.04 2.15 2.31 1gofA1 MET 59 HB3 -0.13 -0.06 0.12 -0.04 2.03 1.92 1gofA1 MET 59 HG2 -1.75 -0.04 -0.12 -0.04 2.63 0.68 1gofA1 MET 59 HG3 -0.66 0.03 -0.12 -0.04 2.56 1.78 1gofA1 MET 59 HE3 -0.12 0.05 -0.18 -0.04 2.10 1.80 1gofA1 LYS 60 H -0.28 -0.01 -0.37 -0.55 8.42 7.21 1gofA1 LYS 60 HA -0.11 -0.02 0.29 -0.75 4.32 3.73 1gofA1 LYS 60 HB2 0.04 0.34 0.26 -0.04 1.87 2.48 1gofA1 LYS 60 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 1gofA1 LYS 60 HG2 -0.01 -0.07 -0.19 -0.04 1.46 1.15 1gofA1 LYS 60 HG3 0.07 0.40 -0.09 -0.04 1.46 1.80 1gofA1 LYS 60 HD2 0.02 -0.07 0.02 -0.04 1.69 1.61 1gofA1 LYS 60 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.57 1gofA1 LYS 60 HE2 0.04 0.07 0.03 -0.04 2.99 3.08 1gofA1 LYS 60 HE3 0.02 -0.11 -0.00 -0.04 2.99 2.86 1gofA1 THR 61 H -0.05 0.37 -0.90 -0.55 8.28 7.15 1gofA1 THR 61 HA -0.04 0.15 0.65 -0.75 4.39 4.40 1gofA1 THR 61 HB -0.00 -0.03 0.10 -0.04 4.32 4.34 1gofA1 THR 61 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1gofA1 THR 62 H -0.02 0.14 0.09 -0.55 8.28 7.95 1gofA1 THR 62 HA -0.05 0.19 0.51 -0.75 4.39 4.29 1gofA1 THR 62 HB -0.02 -0.01 0.10 -0.04 4.32 4.36 1gofA1 THR 62 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1gofA1 GLN 63 H -0.03 0.72 0.39 -0.55 8.47 9.01 1gofA1 GLN 63 HA 0.02 0.14 0.81 -0.75 4.36 4.57 1gofA1 GLN 63 HB2 0.02 0.04 -0.05 -0.04 2.15 2.11 1gofA1 GLN 63 HB3 0.05 -0.01 -0.12 -0.04 2.02 1.90 1gofA1 GLN 63 HG2 -0.00 0.11 -0.16 -0.04 2.40 2.31 1gofA1 GLN 63 HG3 0.08 -0.01 -0.09 -0.04 2.39 2.32 1gofA1 GLN 63 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1gofA1 GLN 63 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1gofA1 ASN 64 H 0.03 0.21 0.02 -0.55 8.53 8.24 1gofA1 ASN 64 HA -0.04 0.09 0.37 -0.75 4.76 4.42 1gofA1 ASN 64 HB2 0.05 0.10 0.11 -0.04 2.88 3.10 1gofA1 ASN 64 HB3 0.07 0.02 -0.09 -0.04 2.79 2.75 1gofA1 ASN 64 HD21 0.07 0.01 -0.06 -0.04 7.03 7.02 1gofA1 ASN 64 HD22 0.06 0.10 -0.14 -0.04 7.74 7.72 1gofA1 VAL 65 H 0.05 0.45 0.06 -0.55 8.24 8.26 1gofA1 VAL 65 HA 0.10 0.29 0.72 -0.75 4.13 4.50 1gofA1 VAL 65 HB 0.20 0.17 0.15 -0.04 2.12 2.59 1gofA1 VAL 65 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.13 1gofA1 VAL 65 HG23 0.06 0.04 -0.06 -0.04 0.95 0.95 1gofA1 ASN 66 H 0.05 0.51 0.29 -0.55 8.53 8.83 1gofA1 ASN 66 HA -0.13 0.33 0.68 -0.75 4.76 4.89 1gofA1 ASN 66 HB2 -0.12 0.15 0.14 -0.04 2.88 3.01 1gofA1 ASN 66 HB3 -0.00 -0.04 -0.16 -0.04 2.79 2.54 1gofA1 ASN 66 HD21 -0.03 0.09 -0.44 -0.04 7.03 6.61 1gofA1 ASN 66 HD22 -0.05 0.04 -0.12 -0.04 7.74 7.57 1gofA1 GLY 67 H -0.07 0.21 0.22 -0.55 8.43 8.23 1gofA1 GLY 67 HA2 -0.86 0.17 0.33 -0.51 4.01 3.13 1gofA1 GLY 67 HA3 -0.20 0.05 0.65 -0.51 4.01 4.01 1gofA1 LEU 68 H 0.23 0.66 0.39 -0.55 8.37 9.10 1gofA1 LEU 68 HA 0.43 0.15 0.73 -0.75 4.35 4.90 1gofA1 LEU 68 HB2 0.22 0.18 0.21 -0.04 1.64 2.21 1gofA1 LEU 68 HB3 0.32 -0.04 -0.26 -0.04 1.64 1.62 1gofA1 LEU 68 HG 0.40 -0.06 -0.08 -0.04 1.64 1.86 1gofA1 LEU 68 HD13 0.31 0.01 -0.40 -0.04 0.93 0.81 1gofA1 LEU 68 HD23 0.24 -0.00 -0.14 -0.04 0.89 0.95 1gofA1 SER 69 H 0.26 0.47 0.31 -0.55 8.46 8.96 1gofA1 SER 69 HA -0.25 0.37 0.94 -0.75 4.49 4.80 1gofA1 SER 69 HB2 -0.42 0.06 -0.01 -0.04 3.95 3.54 1gofA1 SER 69 HB3 0.15 -0.02 -0.15 -0.04 3.93 3.87 1gofA1 MET 70 H -0.53 0.75 0.28 -0.55 8.47 8.42 1gofA1 MET 70 HA -0.15 0.24 1.09 -0.75 4.52 4.95 1gofA1 MET 70 HB2 -0.23 -0.04 -0.22 -0.04 2.15 1.63 1gofA1 MET 70 HB3 -0.80 -0.03 0.12 -0.04 2.03 1.28 1gofA1 MET 70 HG2 -0.03 0.03 0.00 -0.04 2.63 2.59 1gofA1 MET 70 HG3 0.10 -0.03 -0.08 -0.04 2.56 2.51 1gofA1 MET 70 HE3 -0.34 -0.01 0.03 -0.04 2.10 1.73 1gofA1 LEU 71 H -0.13 0.82 0.27 -0.55 8.37 8.79 1gofA1 LEU 71 HA -0.24 0.15 0.75 -0.75 4.35 4.25 1gofA1 LEU 71 HB2 -0.11 -0.06 0.03 -0.04 1.64 1.45 1gofA1 LEU 71 HB3 -0.06 -0.09 0.23 -0.04 1.64 1.68 1gofA1 LEU 71 HG -0.07 0.32 -0.18 -0.04 1.64 1.67 1gofA1 LEU 71 HD13 -0.12 0.01 -0.00 -0.04 0.93 0.78 1gofA1 LEU 71 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.76 1gofA1 PRO 72 HA -0.05 0.07 0.45 -0.51 4.44 4.40 1gofA1 PRO 72 HB2 -0.10 0.12 -0.07 -0.04 2.28 2.18 1gofA1 PRO 72 HB3 -0.20 -0.03 0.11 -0.04 2.02 1.86 1gofA1 PRO 72 HG2 -0.47 -0.06 -0.15 -0.04 2.03 1.31 1gofA1 PRO 72 HG3 -0.47 0.07 0.07 -0.04 2.03 1.66 1gofA1 PRO 72 HD2 -0.24 0.12 -0.14 -0.04 3.68 3.38 1gofA1 PRO 72 HD3 -0.36 0.33 0.29 -0.04 3.65 3.87 1gofA1 ARG 73 H 0.05 0.15 0.00 -0.55 8.46 8.11 1gofA1 ARG 73 HA -0.16 0.04 0.28 -0.75 4.34 3.75 1gofA1 ARG 73 HB2 -0.82 -0.06 -0.03 -0.04 1.90 0.95 1gofA1 ARG 73 HB3 -0.69 0.04 -0.06 -0.04 1.80 1.05 1gofA1 ARG 73 HG2 0.10 -0.03 0.01 -0.04 1.67 1.70 1gofA1 ARG 73 HG3 -0.12 -0.12 -0.18 -0.04 1.67 1.20 1gofA1 ARG 73 HD2 -0.43 0.13 -0.15 -0.04 3.22 2.72 1gofA1 ARG 73 HD3 -0.36 -0.06 -0.38 -0.04 3.22 2.37 1gofA1 GLN 74 H -0.00 0.22 0.15 -0.55 8.47 8.29 1gofA1 GLN 74 HA 0.04 0.22 0.76 -0.75 4.36 4.62 1gofA1 GLN 74 HB2 0.04 0.08 0.09 -0.04 2.15 2.32 1gofA1 GLN 74 HB3 0.02 -0.07 0.16 -0.04 2.02 2.10 1gofA1 GLN 74 HG2 0.00 0.19 0.01 -0.04 2.40 2.56 1gofA1 GLN 74 HG3 0.00 -0.08 0.03 -0.04 2.39 2.30 1gofA1 GLN 74 HE21 -0.10 0.39 -0.03 -0.04 6.97 7.19 1gofA1 GLN 74 HE22 -0.06 0.58 -0.27 -0.04 7.69 7.90 1gofA1 ASP 75 H -0.03 0.10 -0.22 -0.55 8.40 7.71 1gofA1 ASP 75 HA 0.03 0.23 0.69 -0.75 4.63 4.83 1gofA1 ASP 75 HB2 0.05 0.02 0.17 -0.04 2.71 2.91 1gofA1 ASP 75 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 1gofA1 GLY 76 H 0.04 0.21 -0.49 -0.55 8.43 7.65 1gofA1 GLY 76 HA2 0.04 0.03 0.22 -0.51 4.01 3.79 1gofA1 GLY 76 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 1gofA1 ASN 77 H -0.08 0.03 -0.62 -0.55 8.53 7.31 1gofA1 ASN 77 HA -0.20 0.10 0.61 -0.75 4.76 4.51 1gofA1 ASN 77 HB2 -0.12 0.07 -0.05 -0.04 2.88 2.74 1gofA1 ASN 77 HB3 -0.17 0.02 -0.03 -0.04 2.79 2.58 1gofA1 ASN 77 HD21 -0.21 -0.01 0.02 -0.04 7.03 6.79 1gofA1 ASN 77 HD22 -0.18 0.09 0.05 -0.04 7.74 7.67 1gofA1 GLN 78 H -0.47 0.14 0.11 -0.55 8.47 7.70 1gofA1 GLN 78 HA -2.02 0.23 0.48 -0.75 4.36 2.30 1gofA1 GLN 78 HB2 -0.65 -0.03 -0.06 -0.04 2.15 1.37 1gofA1 GLN 78 HB3 -1.53 -0.02 -0.01 -0.04 2.02 0.42 1gofA1 GLN 78 HG2 -1.58 0.05 -0.11 -0.04 2.40 0.71 1gofA1 GLN 78 HG3 -0.56 0.01 -0.01 -0.04 2.39 1.79 1gofA1 GLN 78 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1gofA1 GLN 78 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 1gofA1 ASN 79 H -0.39 0.02 -0.20 -0.55 8.53 7.42 1gofA1 ASN 79 HA -0.10 -0.04 0.39 -0.75 4.76 4.25 1gofA1 ASN 79 HB2 -0.27 0.03 -0.01 -0.04 2.88 2.59 1gofA1 ASN 79 HB3 -0.06 0.03 -0.11 -0.04 2.79 2.60 1gofA1 ASN 79 HD21 -0.30 0.02 -0.02 -0.04 7.03 6.69 1gofA1 ASN 79 HD22 -0.58 0.03 -0.05 -0.04 7.74 7.10 1gofA1 GLY 80 H 0.06 0.07 0.13 -0.55 8.43 8.14 1gofA1 GLY 80 HA2 0.02 0.23 -0.15 -0.51 4.01 3.60 1gofA1 GLY 80 HA3 -0.16 0.17 0.63 -0.51 4.01 4.14 1gofA1 TRP 81 H 0.02 0.35 0.04 -0.55 7.97 7.84 1gofA1 TRP 81 HA -0.04 0.09 0.57 -0.75 4.62 4.49 1gofA1 TRP 81 HB2 -0.02 -0.18 0.17 -0.04 3.23 3.17 1gofA1 TRP 81 HB3 -0.01 0.11 -0.06 -0.04 3.23 3.23 1gofA1 TRP 81 HD1 -0.11 -0.07 -0.10 -0.04 7.22 6.90 1gofA1 TRP 81 HE1 -0.12 0.14 -0.06 -0.04 10.20 10.12 1gofA1 TRP 81 HE3 -0.07 -0.06 -0.09 -0.04 7.59 7.33 1gofA1 TRP 81 HZ2 -0.07 0.02 -0.25 -0.04 7.44 7.11 1gofA1 TRP 81 HZ3 -0.07 0.07 -0.27 -0.04 7.13 6.82 1gofA1 TRP 81 HH2 -0.04 -0.01 -0.15 -0.04 7.19 6.95 1gofA1 ILE 82 H 0.21 0.16 0.25 -0.55 8.25 8.32 1gofA1 ILE 82 HA 0.20 0.12 0.57 -0.75 4.18 4.32 1gofA1 ILE 82 HB 0.45 -0.01 0.11 -0.04 1.89 2.40 1gofA1 ILE 82 HG12 0.22 -0.03 -0.00 -0.04 1.49 1.64 1gofA1 ILE 82 HG13 0.19 0.10 0.10 -0.04 1.21 1.56 1gofA1 ILE 82 HG23 0.19 0.04 -0.21 -0.04 0.93 0.90 1gofA1 ILE 82 HD13 0.29 -0.02 -0.08 -0.04 0.88 1.04 1gofA1 GLY 83 H 0.16 0.64 0.14 -0.55 8.43 8.83 1gofA1 GLY 83 HA2 0.18 0.24 0.59 -0.51 4.01 4.51 1gofA1 GLY 83 HA3 0.12 -0.07 0.15 -0.51 4.01 3.70 1gofA1 ARG 84 H 0.07 0.05 0.12 -0.55 8.46 8.15 1gofA1 ARG 84 HA -0.04 0.32 0.77 -0.75 4.34 4.63 1gofA1 ARG 84 HB2 0.00 -0.14 0.09 -0.04 1.90 1.81 1gofA1 ARG 84 HB3 -0.04 0.11 0.15 -0.04 1.80 1.97 1gofA1 ARG 84 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 1gofA1 ARG 84 HG3 0.03 -0.08 0.10 -0.04 1.67 1.68 1gofA1 ARG 84 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1gofA1 ARG 84 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 1gofA1 HIS 85 H -0.49 0.63 0.53 -0.55 8.41 8.54 1gofA1 HIS 85 HA -0.08 0.10 0.93 -0.75 4.63 4.82 1gofA1 HIS 85 HB2 -0.24 -0.00 0.08 -0.04 3.26 3.06 1gofA1 HIS 85 HB3 -0.24 -0.01 -0.11 -0.04 3.20 2.79 1gofA1 HIS 85 HD2 -0.50 -0.04 -0.36 -0.04 6.97 6.03 1gofA1 HIS 85 HE1 -1.30 -0.03 -0.57 -0.04 7.75 5.81 1gofA1 GLU 86 H 0.01 0.55 0.42 -0.55 8.60 9.04 1gofA1 GLU 86 HA -0.22 0.19 0.98 -0.75 4.29 4.49 1gofA1 GLU 86 HB2 0.07 -0.08 0.08 -0.04 2.09 2.11 1gofA1 GLU 86 HB3 -0.33 0.02 0.00 -0.04 1.99 1.65 1gofA1 GLU 86 HG2 -0.15 0.08 0.14 -0.04 2.34 2.37 1gofA1 GLU 86 HG3 -0.08 -0.04 -0.35 -0.04 2.34 1.82 1gofA1 VAL 87 H -0.24 0.70 0.39 -0.55 8.24 8.54 1gofA1 VAL 87 HA 0.04 0.28 1.08 -0.75 4.13 4.78 1gofA1 VAL 87 HB -0.08 -0.05 0.11 -0.04 2.12 2.06 1gofA1 VAL 87 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.84 1gofA1 VAL 87 HG23 0.19 -0.01 -0.22 -0.04 0.95 0.87 1gofA1 TYR 88 H 0.19 0.69 0.38 -0.55 8.29 9.00 1gofA1 TYR 88 HA 0.05 0.13 0.91 -0.75 4.56 4.89 1gofA1 TYR 88 HB2 -0.06 -0.08 -0.01 -0.04 3.06 2.86 1gofA1 TYR 88 HB3 0.46 0.07 -0.07 -0.04 2.98 3.40 1gofA1 TYR 88 HD2 0.01 0.05 -0.34 -0.04 7.15 6.83 1gofA1 TYR 88 HE2 -0.02 0.09 -0.09 -0.04 6.85 6.79 1gofA1 LEU 89 H 0.28 0.33 0.20 -0.55 8.37 8.64 1gofA1 LEU 89 HA 0.28 0.26 1.03 -0.75 4.35 5.17 1gofA1 LEU 89 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1gofA1 LEU 89 HB3 0.07 0.01 0.12 -0.04 1.64 1.80 1gofA1 LEU 89 HG -0.14 -0.07 -0.16 -0.04 1.64 1.22 1gofA1 LEU 89 HD13 0.08 0.03 -0.05 -0.04 0.93 0.95 1gofA1 LEU 89 HD23 0.12 0.04 -0.15 -0.04 0.89 0.87 1gofA1 SER 90 H 0.02 0.61 0.36 -0.55 8.46 8.91 1gofA1 SER 90 HA -0.31 0.31 0.72 -0.75 4.49 4.45 1gofA1 SER 90 HB2 -2.05 0.15 -0.20 -0.04 3.95 1.81 1gofA1 SER 90 HB3 -1.37 -0.07 -0.04 -0.04 3.93 2.41 1gofA1 SER 91 H -0.20 0.29 0.24 -0.55 8.46 8.24 1gofA1 SER 91 HA 0.02 -0.05 0.89 -0.75 4.49 4.60 1gofA1 SER 91 HB2 -0.03 0.02 0.11 -0.04 3.95 4.01 1gofA1 SER 91 HB3 -0.05 0.13 0.07 -0.04 3.93 4.03 1gofA1 ASP 92 H -0.37 -0.04 0.05 -0.55 8.40 7.48 1gofA1 ASP 92 HA -0.15 0.29 0.87 -0.75 4.63 4.88 1gofA1 ASP 92 HB2 -0.16 0.09 0.08 -0.04 2.71 2.68 1gofA1 ASP 92 HB3 -0.16 0.04 -0.17 -0.04 2.70 2.37 1gofA1 GLY 93 H -1.07 0.05 -0.05 -0.55 8.43 6.81 1gofA1 GLY 93 HA2 -1.05 0.05 0.19 -0.51 4.01 2.68 1gofA1 GLY 93 HA3 -0.98 0.24 0.57 -0.51 4.01 3.33 1gofA1 THR 94 H -0.50 -0.11 -0.36 -0.55 8.28 6.75 1gofA1 THR 94 HA -0.01 0.34 1.04 -0.75 4.39 5.02 1gofA1 THR 94 HB -0.15 -0.03 -0.07 -0.04 4.32 4.03 1gofA1 THR 94 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.10 1gofA1 ASN 95 H -0.45 -0.10 0.03 -0.55 8.53 7.46 1gofA1 ASN 95 HA -0.12 0.17 0.77 -0.75 4.76 4.83 1gofA1 ASN 95 HB2 -0.22 -0.06 0.16 -0.04 2.88 2.72 1gofA1 ASN 95 HB3 -0.11 0.09 0.00 -0.04 2.79 2.73 1gofA1 ASN 95 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.89 1gofA1 ASN 95 HD22 -0.06 0.05 -0.03 -0.04 7.74 7.66 1gofA1 TRP 96 H 0.08 0.19 0.02 -0.55 7.97 7.70 1gofA1 TRP 96 HA -0.02 0.15 0.58 -0.75 4.62 4.59 1gofA1 TRP 96 HB2 -0.21 0.01 0.09 -0.04 3.23 3.07 1gofA1 TRP 96 HB3 -0.15 0.05 -0.08 -0.04 3.23 3.00 1gofA1 TRP 96 HD1 -0.16 0.14 -0.19 -0.04 7.22 6.97 1gofA1 TRP 96 HE1 -0.15 0.22 -0.31 -0.04 10.20 9.92 1gofA1 TRP 96 HE3 0.08 0.04 -0.51 -0.04 7.59 7.15 1gofA1 TRP 96 HZ2 -0.13 0.12 -0.15 -0.04 7.44 7.24 1gofA1 TRP 96 HZ3 0.07 0.06 -0.62 -0.04 7.13 6.60 1gofA1 TRP 96 HH2 0.09 0.02 -0.29 -0.04 7.19 6.96 1gofA1 GLY 97 H 0.21 0.05 0.13 -0.55 8.43 8.27 1gofA1 GLY 97 HA2 0.10 -0.03 0.29 -0.51 4.01 3.86 1gofA1 GLY 97 HA3 0.11 0.20 0.81 -0.51 4.01 4.63 1gofA1 SER 98 H 0.10 0.13 0.13 -0.55 8.46 8.27 1gofA1 SER 98 HA 0.15 0.12 0.62 -0.75 4.49 4.63 1gofA1 SER 98 HB2 0.07 -0.10 0.09 -0.04 3.95 3.97 1gofA1 SER 98 HB3 0.04 0.06 0.01 -0.04 3.93 4.00 1gofA1 PRO 99 HA -0.66 0.08 0.54 -0.51 4.44 3.88 1gofA1 PRO 99 HB2 -0.27 0.03 -0.04 -0.04 2.28 1.95 1gofA1 PRO 99 HB3 -0.71 -0.03 0.15 -0.04 2.02 1.39 1gofA1 PRO 99 HG2 -0.13 0.06 0.07 -0.04 2.03 1.99 1gofA1 PRO 99 HG3 -0.30 0.00 0.07 -0.04 2.03 1.76 1gofA1 PRO 99 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1gofA1 PRO 99 HD3 0.11 0.14 0.23 -0.04 3.65 4.08 1gofA1 VAL 100 H -0.30 0.41 0.42 -0.55 8.24 8.22 1gofA1 VAL 100 HA -0.14 0.12 0.63 -0.75 4.13 3.99 1gofA1 VAL 100 HB -0.58 -0.03 0.07 -0.04 2.12 1.55 1gofA1 VAL 100 HG13 -0.15 0.02 0.04 -0.04 0.97 0.83 1gofA1 VAL 100 HG23 -0.93 0.01 -0.17 -0.04 0.95 -0.19 1gofA1 ALA 101 H -0.23 0.33 0.21 -0.55 8.40 8.16 1gofA1 ALA 101 HA -0.04 0.29 0.83 -0.75 4.34 4.67 1gofA1 ALA 101 HB3 0.14 -0.02 -0.08 -0.04 1.41 1.41 1gofA1 SER 102 H -0.11 0.58 0.40 -0.55 8.46 8.79 1gofA1 SER 102 HA -0.41 0.13 0.62 -0.75 4.49 4.07 1gofA1 SER 102 HB2 -0.20 0.15 0.39 -0.04 3.95 4.25 1gofA1 SER 102 HB3 -0.17 -0.03 -0.15 -0.04 3.93 3.53 1gofA1 GLY 103 H -0.58 0.51 0.46 -0.55 8.43 8.28 1gofA1 GLY 103 HA2 -0.08 0.01 0.50 -0.51 4.01 3.92 1gofA1 GLY 103 HA3 -0.17 0.40 0.86 -0.51 4.01 4.60 1gofA1 SER 104 H 0.01 0.56 0.18 -0.55 8.46 8.67 1gofA1 SER 104 HA 0.00 0.25 0.87 -0.75 4.49 4.86 1gofA1 SER 104 HB2 0.13 -0.05 -0.18 -0.04 3.95 3.80 1gofA1 SER 104 HB3 0.13 0.02 -0.22 -0.04 3.93 3.81 1gofA1 TRP 105 H 0.30 0.36 0.13 -0.55 7.97 8.21 1gofA1 TRP 105 HA 0.07 0.14 0.53 -0.75 4.62 4.61 1gofA1 TRP 105 HB2 -0.04 0.21 0.15 -0.04 3.23 3.52 1gofA1 TRP 105 HB3 -0.09 0.06 0.06 -0.04 3.23 3.22 1gofA1 TRP 105 HD1 0.04 0.13 -0.08 -0.04 7.22 7.27 1gofA1 TRP 105 HE1 0.03 0.35 -0.07 -0.04 10.20 10.48 1gofA1 TRP 105 HE3 -0.20 0.14 -0.05 -0.04 7.59 7.44 1gofA1 TRP 105 HZ2 -0.10 -0.06 -0.50 -0.04 7.44 6.74 1gofA1 TRP 105 HZ3 -0.19 -0.05 -0.12 -0.04 7.13 6.73 1gofA1 TRP 105 HH2 -0.16 -0.05 -0.24 -0.04 7.19 6.71 1gofA1 PHE 106 H 0.27 0.14 0.15 -0.55 8.34 8.34 1gofA1 PHE 106 HA 0.07 0.01 0.48 -0.75 4.62 4.42 1gofA1 PHE 106 HB2 -0.03 0.17 0.22 -0.04 3.15 3.48 1gofA1 PHE 106 HB3 -0.16 -0.02 -0.00 -0.04 3.06 2.83 1gofA1 PHE 106 HD2 -0.04 -0.02 -0.16 -0.04 7.28 7.02 1gofA1 PHE 106 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1gofA1 PHE 106 HZ 0.01 -0.03 0.01 -0.04 7.32 7.26 1gofA1 ALA 107 H -1.03 0.11 0.10 -0.55 8.40 7.03 1gofA1 ALA 107 HA -0.15 0.14 0.53 -0.75 4.34 4.11 1gofA1 ALA 107 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1gofA1 ASP 108 H -0.71 0.58 0.28 -0.55 8.40 8.00 1gofA1 ASP 108 HA -0.60 0.06 0.38 -0.75 4.63 3.72 1gofA1 ASP 108 HB2 -0.08 -0.07 0.16 -0.04 2.71 2.69 1gofA1 ASP 108 HB3 0.10 0.13 -0.12 -0.04 2.70 2.76 1gofA1 SER 109 H -0.32 0.11 0.08 -0.55 8.46 7.78 1gofA1 SER 109 HA -0.72 0.26 0.73 -0.75 4.49 4.00 1gofA1 SER 109 HB2 0.01 0.11 0.07 -0.04 3.95 4.10 1gofA1 SER 109 HB3 0.20 -0.04 -0.04 -0.04 3.93 4.00 1gofA1 THR 110 H -0.33 -0.02 -0.38 -0.55 8.28 6.99 1gofA1 THR 110 HA -0.18 0.06 0.48 -0.75 4.39 4.01 1gofA1 THR 110 HB -0.17 0.07 0.04 -0.04 4.32 4.22 1gofA1 THR 110 HG23 -0.12 -0.03 -0.03 -0.04 1.22 1.00 1gofA1 THR 111 H -0.19 0.04 0.14 -0.55 8.28 7.73 1gofA1 THR 111 HA -0.37 0.14 0.53 -0.75 4.39 3.94 1gofA1 THR 111 HB -0.25 -0.02 -0.01 -0.04 4.32 4.00 1gofA1 THR 111 HG23 -0.60 0.00 -0.23 -0.04 1.22 0.35 1gofA1 LYS 112 H -0.72 0.66 0.38 -0.55 8.42 8.18 1gofA1 LYS 112 HA -0.66 0.11 0.74 -0.75 4.32 3.75 1gofA1 LYS 112 HB2 -1.76 -0.00 0.15 -0.04 1.87 0.21 1gofA1 LYS 112 HB3 -2.88 0.01 0.03 -0.04 1.79 -1.10 1gofA1 LYS 112 HG2 -0.75 0.16 0.04 -0.04 1.46 0.87 1gofA1 LYS 112 HG3 -0.93 -0.01 0.03 -0.04 1.46 0.51 1gofA1 LYS 112 HD2 -0.60 -0.05 0.01 -0.04 1.69 1.01 1gofA1 LYS 112 HD3 -0.53 0.07 -0.47 -0.04 1.68 0.71 1gofA1 LYS 112 HE2 -0.19 0.13 0.02 -0.04 2.99 2.92 1gofA1 LYS 112 HE3 -0.23 -0.16 -0.07 -0.04 2.99 2.49 1gofA1 TYR 113 H -0.09 0.25 0.15 -0.55 8.29 8.06 1gofA1 TYR 113 HA 0.00 0.26 1.06 -0.75 4.56 5.13 1gofA1 TYR 113 HB2 0.02 0.00 -0.13 -0.04 3.06 2.91 1gofA1 TYR 113 HB3 -0.02 -0.02 -0.16 -0.04 2.98 2.75 1gofA1 TYR 113 HD2 -0.17 0.02 -0.22 -0.04 7.15 6.74 1gofA1 TYR 113 HE2 -0.15 -0.00 -0.24 -0.04 6.85 6.41 1gofA1 SER 114 H 0.34 0.62 0.20 -0.55 8.46 9.07 1gofA1 SER 114 HA 0.43 0.24 0.85 -0.75 4.49 5.26 1gofA1 SER 114 HB2 0.51 -0.09 -0.03 -0.04 3.95 4.30 1gofA1 SER 114 HB3 0.45 0.06 -0.11 -0.04 3.93 4.29 1gofA1 ASN 115 H 0.18 0.24 0.07 -0.55 8.53 8.47 1gofA1 ASN 115 HA -0.21 0.15 0.91 -0.75 4.76 4.85 1gofA1 ASN 115 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 1gofA1 ASN 115 HB3 -0.06 0.04 0.04 -0.04 2.79 2.78 1gofA1 ASN 115 HD21 -0.21 0.30 0.13 -0.04 7.03 7.21 1gofA1 ASN 115 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1gofA1 PHE 116 H -0.53 0.71 0.21 -0.55 8.34 8.18 1gofA1 PHE 116 HA 0.04 0.10 0.56 -0.75 4.62 4.56 1gofA1 PHE 116 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 1gofA1 PHE 116 HB3 0.06 0.07 0.01 -0.04 3.06 3.15 1gofA1 PHE 116 HD2 0.09 0.21 -0.45 -0.04 7.28 7.08 1gofA1 PHE 116 HE2 0.11 0.04 -0.31 -0.04 7.38 7.18 1gofA1 PHE 116 HZ 0.12 -0.04 -0.25 -0.04 7.32 7.11 1gofA1 GLU 117 H 0.25 0.12 0.11 -0.55 8.60 8.53 1gofA1 GLU 117 HA 0.07 -0.01 0.50 -0.75 4.29 4.09 1gofA1 GLU 117 HB2 0.19 0.06 0.08 -0.04 2.09 2.37 1gofA1 GLU 117 HB3 0.14 0.07 0.09 -0.04 1.99 2.25 1gofA1 GLU 117 HG2 0.16 -0.10 0.03 -0.04 2.34 2.39 1gofA1 GLU 117 HG3 0.25 0.17 0.02 -0.04 2.34 2.73 1gofA1 THR 118 H 0.10 0.03 0.17 -0.55 8.28 8.03 1gofA1 THR 118 HA 0.15 0.25 0.29 -0.75 4.39 4.33 1gofA1 THR 118 HB 0.28 -0.02 0.05 -0.04 4.32 4.58 1gofA1 THR 118 HG23 0.15 0.01 -0.26 -0.04 1.22 1.08 1gofA1 ARG 119 H 0.13 0.59 0.19 -0.55 8.46 8.82 1gofA1 ARG 119 HA -0.12 0.12 0.68 -0.75 4.34 4.27 1gofA1 ARG 119 HB2 0.10 0.12 -0.14 -0.04 1.90 1.94 1gofA1 ARG 119 HB3 0.08 -0.04 0.10 -0.04 1.80 1.90 1gofA1 ARG 119 HG2 -0.03 0.08 -0.23 -0.04 1.67 1.45 1gofA1 ARG 119 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 1gofA1 ARG 119 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 1gofA1 ARG 119 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1gofA1 PRO 120 HA -0.12 0.15 0.46 -0.51 4.44 4.43 1gofA1 PRO 120 HB2 -0.14 -0.01 -0.06 -0.04 2.28 2.03 1gofA1 PRO 120 HB3 -0.18 -0.00 -0.03 -0.04 2.02 1.77 1gofA1 PRO 120 HG2 -0.34 0.04 0.05 -0.04 2.03 1.73 1gofA1 PRO 120 HG3 -0.68 0.02 0.00 -0.04 2.03 1.33 1gofA1 PRO 120 HD2 -0.49 0.16 0.18 -0.04 3.68 3.49 1gofA1 PRO 120 HD3 -1.26 0.11 0.03 -0.04 3.65 2.49 1gofA1 ALA 121 H -0.04 0.62 0.46 -0.55 8.40 8.89 1gofA1 ALA 121 HA -0.03 -0.00 0.55 -0.75 4.34 4.10 1gofA1 ALA 121 HB3 0.02 0.05 -0.05 -0.04 1.41 1.38 1gofA1 ARG 122 H 0.01 0.31 0.39 -0.55 8.46 8.62 1gofA1 ARG 122 HA -0.15 0.39 0.87 -0.75 4.34 4.70 1gofA1 ARG 122 HB2 -0.07 -0.05 -0.19 -0.04 1.90 1.55 1gofA1 ARG 122 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 1gofA1 ARG 122 HG2 -0.65 -0.18 -0.15 -0.04 1.67 0.65 1gofA1 ARG 122 HG3 -0.21 0.06 -0.40 -0.04 1.67 1.07 1gofA1 ARG 122 HD2 -0.06 0.03 -0.22 -0.04 3.22 2.92 1gofA1 ARG 122 HD3 -0.01 0.07 -0.16 -0.04 3.22 3.08 1gofA1 TYR 123 H 0.12 0.49 0.42 -0.55 8.29 8.77 1gofA1 TYR 123 HA -0.03 0.34 1.21 -0.75 4.56 5.33 1gofA1 TYR 123 HB2 -0.30 -0.15 0.01 -0.04 3.06 2.58 1gofA1 TYR 123 HB3 0.35 0.09 0.00 -0.04 2.98 3.39 1gofA1 TYR 123 HD2 -0.05 0.09 -0.21 -0.04 7.15 6.93 1gofA1 TYR 123 HE2 -0.06 0.12 -0.27 -0.04 6.85 6.60 1gofA1 VAL 124 H 0.18 0.64 0.40 -0.55 8.24 8.92 1gofA1 VAL 124 HA 0.30 0.33 1.01 -0.75 4.13 5.02 1gofA1 VAL 124 HB -0.03 -0.07 0.03 -0.04 2.12 2.02 1gofA1 VAL 124 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1gofA1 VAL 124 HG23 0.01 0.00 -0.21 -0.04 0.95 0.72 1gofA1 ARG 125 H 0.20 0.66 0.31 -0.55 8.46 9.08 1gofA1 ARG 125 HA -0.02 0.36 1.11 -0.75 4.34 5.03 1gofA1 ARG 125 HB2 -0.82 -0.02 -0.18 -0.04 1.90 0.85 1gofA1 ARG 125 HB3 -0.69 -0.06 -0.02 -0.04 1.80 1.00 1gofA1 ARG 125 HG2 -0.19 -0.02 -0.46 -0.04 1.67 0.95 1gofA1 ARG 125 HG3 -0.28 0.04 -0.17 -0.04 1.67 1.22 1gofA1 ARG 125 HD2 -1.25 -0.03 -0.17 -0.04 3.22 1.73 1gofA1 ARG 125 HD3 -0.56 0.01 -0.19 -0.04 3.22 2.44 1gofA1 LEU 126 H 0.09 0.74 0.36 -0.55 8.37 9.02 1gofA1 LEU 126 HA 0.13 0.23 1.03 -0.75 4.35 4.98 1gofA1 LEU 126 HB2 0.17 -0.01 -0.02 -0.04 1.64 1.74 1gofA1 LEU 126 HB3 0.18 -0.01 0.16 -0.04 1.64 1.92 1gofA1 LEU 126 HG 0.22 -0.04 -0.32 -0.04 1.64 1.46 1gofA1 LEU 126 HD13 0.16 0.04 -0.10 -0.04 0.93 0.99 1gofA1 LEU 126 HD23 0.27 -0.00 -0.12 -0.04 0.89 0.99 1gofA1 VAL 127 H 0.11 0.68 0.32 -0.55 8.24 8.80 1gofA1 VAL 127 HA 0.10 0.21 0.96 -0.75 4.13 4.64 1gofA1 VAL 127 HB 0.12 -0.04 0.08 -0.04 2.12 2.24 1gofA1 VAL 127 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 1gofA1 VAL 127 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 1gofA1 ALA 128 H 0.17 0.71 0.30 -0.55 8.40 9.03 1gofA1 ALA 128 HA 0.14 0.17 0.75 -0.75 4.34 4.64 1gofA1 ALA 128 HB3 0.22 -0.01 0.06 -0.04 1.41 1.64 1gofA1 ILE 129 H 0.06 0.69 0.27 -0.55 8.25 8.72 1gofA1 ILE 129 HA 0.00 0.06 0.57 -0.75 4.18 4.06 1gofA1 ILE 129 HB 0.00 -0.04 -0.10 -0.04 1.89 1.72 1gofA1 ILE 129 HG12 0.00 0.03 -0.24 -0.04 1.49 1.24 1gofA1 ILE 129 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.04 1gofA1 ILE 129 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 1gofA1 ILE 129 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1gofA1 THR 130 H 0.06 0.42 0.23 -0.55 8.28 8.44 1gofA1 THR 130 HA 0.01 0.32 0.90 -0.75 4.39 4.87 1gofA1 THR 130 HB 0.02 0.08 0.16 -0.04 4.32 4.54 1gofA1 THR 130 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1gofA1 GLU 131 H 0.02 0.25 0.21 -0.55 8.60 8.54 1gofA1 GLU 131 HA 0.11 0.26 0.75 -0.75 4.29 4.66 1gofA1 GLU 131 HB2 0.02 0.26 0.00 -0.04 2.09 2.33 1gofA1 GLU 131 HB3 -0.00 -0.24 0.17 -0.04 1.99 1.87 1gofA1 GLU 131 HG2 0.11 0.21 -0.02 -0.04 2.34 2.60 1gofA1 GLU 131 HG3 0.08 0.20 0.01 -0.04 2.34 2.58 1gofA1 ALA 132 H 0.18 1.13 0.26 -0.55 8.40 9.43 1gofA1 ALA 132 HA 0.10 0.04 0.31 -0.75 4.34 4.04 1gofA1 ALA 132 HB3 0.24 0.03 -0.10 -0.04 1.41 1.54 1gofA1 ASN 133 H 0.06 -0.02 -0.29 -0.55 8.53 7.73 1gofA1 ASN 133 HA 0.03 0.27 0.86 -0.75 4.76 5.16 1gofA1 ASN 133 HB2 -0.01 -0.09 0.01 -0.04 2.88 2.74 1gofA1 ASN 133 HB3 -0.00 0.03 0.11 -0.04 2.79 2.88 1gofA1 ASN 133 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 1gofA1 ASN 133 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 1gofA1 GLY 134 H 0.02 0.43 -0.11 -0.55 8.43 8.22 1gofA1 GLY 134 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 1gofA1 GLY 134 HA3 -0.02 0.11 0.65 -0.51 4.01 4.25 1gofA1 GLN 135 H -0.05 -0.13 -0.07 -0.55 8.47 7.67 1gofA1 GLN 135 HA -0.26 0.22 0.64 -0.75 4.36 4.20 1gofA1 GLN 135 HB2 -0.05 -0.11 -0.00 -0.04 2.15 1.95 1gofA1 GLN 135 HB3 -0.71 0.03 0.11 -0.04 2.02 1.41 1gofA1 GLN 135 HG2 0.02 -0.05 -0.17 -0.04 2.40 2.16 1gofA1 GLN 135 HG3 0.24 -0.05 -0.04 -0.04 2.39 2.49 1gofA1 GLN 135 HE21 0.09 0.02 -0.01 -0.04 6.97 7.04 1gofA1 GLN 135 HE22 0.38 -0.06 -0.01 -0.04 7.69 7.96 1gofA1 PRO 136 HA -0.25 0.19 0.66 -0.51 4.44 4.53 1gofA1 PRO 136 HB2 -0.78 0.08 -0.34 -0.04 2.28 1.19 1gofA1 PRO 136 HB3 -0.29 0.06 -0.16 -0.04 2.02 1.58 1gofA1 PRO 136 HG2 -0.85 -0.02 0.02 -0.04 2.03 1.14 1gofA1 PRO 136 HG3 -0.42 0.06 0.05 -0.04 2.03 1.68 1gofA1 PRO 136 HD2 -2.40 0.01 0.16 -0.04 3.68 1.40 1gofA1 PRO 136 HD3 -0.66 0.14 0.24 -0.04 3.65 3.32 1gofA1 TRP 137 H -0.78 -0.08 -0.17 -0.55 7.97 6.40 1gofA1 TRP 137 HA -0.20 0.28 0.58 -0.75 4.62 4.53 1gofA1 TRP 137 HB2 -0.30 -0.11 -0.30 -0.04 3.23 2.48 1gofA1 TRP 137 HB3 -0.55 0.02 -0.08 -0.04 3.23 2.57 1gofA1 TRP 137 HD1 0.14 0.25 -0.26 -0.04 7.22 7.30 1gofA1 TRP 137 HE1 0.20 -0.04 0.06 -0.04 10.20 10.38 1gofA1 TRP 137 HE3 -0.09 -0.11 -0.08 -0.04 7.59 7.27 1gofA1 TRP 137 HZ2 0.08 -0.03 0.01 -0.04 7.44 7.46 1gofA1 TRP 137 HZ3 -0.06 -0.03 -0.02 -0.04 7.13 6.99 1gofA1 TRP 137 HH2 -0.00 0.01 0.00 -0.04 7.19 7.16 1gofA1 THR 138 H -0.35 0.20 0.16 -0.55 8.28 7.74 1gofA1 THR 138 HA -0.08 0.25 0.69 -0.75 4.39 4.49 1gofA1 THR 138 HB -0.20 -0.07 -0.03 -0.04 4.32 3.97 1gofA1 THR 138 HG23 0.09 0.01 -0.16 -0.04 1.22 1.11 1gofA1 SER 139 H -0.16 0.67 0.26 -0.55 8.46 8.69 1gofA1 SER 139 HA -0.45 0.37 0.72 -0.75 4.49 4.38 1gofA1 SER 139 HB2 -0.18 0.03 0.01 -0.04 3.95 3.76 1gofA1 SER 139 HB3 -0.52 -0.08 -0.03 -0.04 3.93 3.26 1gofA1 ILE 140 H 0.17 0.48 0.11 -0.55 8.25 8.46 1gofA1 ILE 140 HA 0.07 0.15 0.68 -0.75 4.18 4.32 1gofA1 ILE 140 HB 0.42 -0.08 -0.01 -0.04 1.89 2.18 1gofA1 ILE 140 HG12 0.18 0.11 -0.13 -0.04 1.49 1.60 1gofA1 ILE 140 HG13 0.38 -0.11 -0.59 -0.04 1.21 0.85 1gofA1 ILE 140 HG23 -0.00 0.01 -0.33 -0.04 0.93 0.57 1gofA1 ILE 140 HD13 0.21 -0.00 -0.14 -0.04 0.88 0.91 1gofA1 ALA 141 H 0.04 0.46 0.09 -0.55 8.40 8.44 1gofA1 ALA 141 HA 0.25 0.03 0.36 -0.75 4.34 4.22 1gofA1 ALA 141 HB3 0.06 -0.00 -0.11 -0.04 1.41 1.31 1gofA1 GLU 142 H 0.02 0.40 0.20 -0.55 8.60 8.67 1gofA1 GLU 142 HA 0.04 0.44 0.83 -0.75 4.29 4.84 1gofA1 GLU 142 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.93 1gofA1 GLU 142 HB3 -0.00 -0.03 -0.12 -0.04 1.99 1.79 1gofA1 GLU 142 HG2 0.03 0.06 -0.48 -0.04 2.34 1.91 1gofA1 GLU 142 HG3 0.01 -0.08 -0.23 -0.04 2.34 2.00 1gofA1 ILE 143 H 0.02 0.59 0.28 -0.55 8.25 8.58 1gofA1 ILE 143 HA -0.01 0.33 0.89 -0.75 4.18 4.63 1gofA1 ILE 143 HB -0.18 -0.04 -0.09 -0.04 1.89 1.54 1gofA1 ILE 143 HG12 0.07 -0.02 -0.16 -0.04 1.49 1.34 1gofA1 ILE 143 HG13 0.02 0.24 0.17 -0.04 1.21 1.60 1gofA1 ILE 143 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.65 1gofA1 ILE 143 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 1gofA1 ASN 144 H 0.06 0.34 0.30 -0.55 8.53 8.69 1gofA1 ASN 144 HA 0.12 0.25 0.93 -0.75 4.76 5.30 1gofA1 ASN 144 HB2 -0.02 -0.05 -0.03 -0.04 2.88 2.74 1gofA1 ASN 144 HB3 -0.46 0.00 -0.00 -0.04 2.79 2.29 1gofA1 ASN 144 HD21 -0.02 0.01 -0.19 -0.04 7.03 6.79 1gofA1 ASN 144 HD22 0.01 -0.06 -0.32 -0.04 7.74 7.34 1gofA1 VAL 145 H 0.08 0.26 0.20 -0.55 8.24 8.23 1gofA1 VAL 145 HA 0.05 0.27 0.99 -0.75 4.13 4.69 1gofA1 VAL 145 HB 0.17 -0.03 0.05 -0.04 2.12 2.26 1gofA1 VAL 145 HG13 0.06 0.03 -0.06 -0.04 0.97 0.96 1gofA1 VAL 145 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 1gofA1 PHE 146 H 0.24 0.80 0.23 -0.55 8.34 9.06 1gofA1 PHE 146 HA 0.09 0.30 0.92 -0.75 4.62 5.17 1gofA1 PHE 146 HB2 -0.01 -0.09 -0.29 -0.04 3.15 2.72 1gofA1 PHE 146 HB3 0.02 -0.08 -0.50 -0.04 3.06 2.46 1gofA1 PHE 146 HD2 0.05 0.02 -0.68 -0.04 7.28 6.63 1gofA1 PHE 146 HE2 0.09 -0.02 -0.31 -0.04 7.38 7.10 1gofA1 PHE 146 HZ 0.10 0.02 -0.21 -0.04 7.32 7.20 1gofA1 GLN 147 H 0.17 0.68 0.23 -0.55 8.47 9.00 1gofA1 GLN 147 HA 0.09 0.28 1.23 -0.75 4.36 5.20 1gofA1 GLN 147 HB2 0.06 0.03 0.01 -0.04 2.15 2.21 1gofA1 GLN 147 HB3 0.08 -0.08 -0.24 -0.04 2.02 1.73 1gofA1 GLN 147 HG2 0.08 0.19 0.03 -0.04 2.40 2.66 1gofA1 GLN 147 HG3 0.07 -0.01 -0.21 -0.04 2.39 2.19 1gofA1 GLN 147 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 1gofA1 GLN 147 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.61 1gofA1 ALA 148 H 0.06 0.58 0.25 -0.55 8.40 8.75 1gofA1 ALA 148 HA 0.02 0.09 0.50 -0.75 4.34 4.19 1gofA1 ALA 148 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1gofA1 SER 149 H 0.00 0.17 0.20 -0.55 8.46 8.29 1gofA1 SER 149 HA 0.02 0.08 0.42 -0.75 4.49 4.26 1gofA1 SER 149 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1gofA1 SER 149 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1gofA1 SER 150 H 0.02 0.16 -0.14 -0.55 8.46 7.96 1gofA1 SER 150 HA 0.06 0.13 0.50 -0.75 4.49 4.43 1gofA1 SER 150 HB2 0.03 0.01 -0.05 -0.04 3.95 3.90 1gofA1 SER 150 HB3 0.02 0.06 -0.19 -0.04 3.93 3.78 1gofA1 TYR 151 H 0.13 0.23 0.10 -0.55 8.29 8.20 1gofA1 TYR 151 HA -0.00 0.20 0.85 -0.75 4.56 4.85 1gofA1 TYR 151 HB2 0.02 -0.04 -0.12 -0.04 3.06 2.88 1gofA1 TYR 151 HB3 0.01 -0.02 0.07 -0.04 2.98 3.00 1gofA1 TYR 151 HD2 0.02 -0.03 -0.13 -0.04 7.15 6.97 1gofA1 TYR 151 HE2 0.02 0.15 -0.06 -0.04 6.85 6.92 1gofA1 THR 152 H -0.32 0.29 0.06 -0.55 8.28 7.77 1gofA1 THR 152 HA -0.31 0.08 0.78 -0.75 4.39 4.18 1gofA1 THR 152 HB -0.15 0.02 0.04 -0.04 4.32 4.20 1gofA1 THR 152 HG23 -0.10 0.03 -0.11 -0.04 1.22 1.00 1gofA1 ALA 153 H -0.43 0.08 0.07 -0.55 8.40 7.57 1gofA1 ALA 153 HA -0.33 0.10 0.48 -0.75 4.34 3.83 1gofA1 ALA 153 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.36 1gofA1 PRO 154 HA -0.00 0.03 0.47 -0.51 4.44 4.42 1gofA1 PRO 154 HB2 -0.02 0.07 -0.00 -0.04 2.28 2.28 1gofA1 PRO 154 HB3 0.06 0.06 0.17 -0.04 2.02 2.27 1gofA1 PRO 154 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1gofA1 PRO 154 HG3 0.07 0.07 0.14 -0.04 2.03 2.27 1gofA1 PRO 154 HD2 0.02 0.01 0.25 -0.04 3.68 3.91 1gofA1 PRO 154 HD3 -0.00 0.21 0.27 -0.04 3.65 4.09 1gofA1 GLN 155 H 0.00 0.10 0.18 -0.55 8.47 8.20 1gofA1 GLN 155 HA -0.03 0.14 0.68 -0.75 4.36 4.40 1gofA1 GLN 155 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1gofA1 GLN 155 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1gofA1 GLN 155 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1gofA1 GLN 155 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1gofA1 GLN 155 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1gofA1 GLN 155 HE22 -0.01 0.03 0.02 -0.04 7.69 7.70 1gofA1 PRO 156 HA -0.10 0.06 0.51 -0.51 4.44 4.39 1gofA1 PRO 156 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.19 1gofA1 PRO 156 HB3 -0.06 0.05 0.07 -0.04 2.02 2.03 1gofA1 PRO 156 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1gofA1 PRO 156 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1gofA1 PRO 156 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1gofA1 PRO 156 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 1gofA1 GLY 157 H -0.12 0.15 0.15 -0.55 8.43 8.06 1gofA1 GLY 157 HA2 -0.05 0.02 0.34 -0.51 4.01 3.80 1gofA1 GLY 157 HA3 -0.04 0.14 0.50 -0.51 4.01 4.10 1gofA1 LEU 158 H -0.05 0.35 -0.34 -0.55 8.37 7.78 1gofA1 LEU 158 HA 0.03 0.14 0.79 -0.75 4.35 4.56 1gofA1 LEU 158 HB2 0.03 0.13 0.02 -0.04 1.64 1.78 1gofA1 LEU 158 HB3 0.09 -0.15 0.18 -0.04 1.64 1.72 1gofA1 LEU 158 HG 0.01 0.07 -0.29 -0.04 1.64 1.38 1gofA1 LEU 158 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1gofA1 LEU 158 HD23 0.04 0.08 -0.08 -0.04 0.89 0.88 1gofA1 GLY 159 H -0.10 -0.01 -0.17 -0.55 8.43 7.60 1gofA1 GLY 159 HA2 -0.31 0.17 0.30 -0.51 4.01 3.65 1gofA1 GLY 159 HA3 -0.33 0.03 0.39 -0.51 4.01 3.59 1gofA1 ARG 160 H -0.72 0.47 0.30 -0.55 8.46 7.96 1gofA1 ARG 160 HA -0.01 0.21 0.82 -0.75 4.34 4.60 1gofA1 ARG 160 HB2 -0.07 -0.05 0.01 -0.04 1.90 1.75 1gofA1 ARG 160 HB3 -0.01 0.10 -0.10 -0.04 1.80 1.75 1gofA1 ARG 160 HG2 -0.42 -0.11 -0.38 -0.04 1.67 0.72 1gofA1 ARG 160 HG3 -0.18 -0.01 -0.10 -0.04 1.67 1.34 1gofA1 ARG 160 HD2 -0.05 0.00 0.01 -0.04 3.22 3.13 1gofA1 ARG 160 HD3 -0.07 0.14 0.13 -0.04 3.22 3.38 1gofA1 TRP 161 H 0.32 0.18 0.19 -0.55 7.97 8.11 1gofA1 TRP 161 HA 0.14 0.27 0.95 -0.75 4.62 5.22 1gofA1 TRP 161 HB2 0.10 0.00 0.15 -0.04 3.23 3.44 1gofA1 TRP 161 HB3 0.10 -0.06 -0.04 -0.04 3.23 3.19 1gofA1 TRP 161 HD1 0.19 0.08 -0.27 -0.04 7.22 7.18 1gofA1 TRP 161 HE1 0.11 0.30 -0.03 -0.04 10.20 10.53 1gofA1 TRP 161 HE3 0.10 0.04 -0.18 -0.04 7.59 7.50 1gofA1 TRP 161 HZ2 0.03 -0.01 -0.09 -0.04 7.44 7.33 1gofA1 TRP 161 HZ3 0.04 0.04 -0.21 -0.04 7.13 6.97 1gofA1 TRP 161 HH2 0.12 -0.01 -0.14 -0.04 7.19 7.12 1gofA1 GLY 162 H 0.25 0.70 0.38 -0.55 8.43 9.21 1gofA1 GLY 162 HA2 0.17 -0.10 0.40 -0.51 4.01 3.96 1gofA1 GLY 162 HA3 0.14 0.17 0.90 -0.51 4.01 4.72 1gofA1 PRO 163 HA 0.06 0.11 0.47 -0.51 4.44 4.58 1gofA1 PRO 163 HB2 -0.02 0.11 -0.09 -0.04 2.28 2.24 1gofA1 PRO 163 HB3 -0.00 0.17 0.06 -0.04 2.02 2.20 1gofA1 PRO 163 HG2 0.01 -0.01 -0.16 -0.04 2.03 1.83 1gofA1 PRO 163 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1gofA1 PRO 163 HD2 0.06 0.06 0.30 -0.04 3.68 4.06 1gofA1 PRO 163 HD3 0.06 0.11 0.19 -0.04 3.65 3.96 1gofA1 THR 164 H 0.05 0.50 0.40 -0.55 8.28 8.68 1gofA1 THR 164 HA 0.01 0.22 1.04 -0.75 4.39 4.90 1gofA1 THR 164 HB 0.16 -0.10 0.26 -0.04 4.32 4.61 1gofA1 THR 164 HG23 0.08 0.00 -0.03 -0.04 1.22 1.23 1gofA1 ILE 165 H -0.15 0.65 0.37 -0.55 8.25 8.57 1gofA1 ILE 165 HA -0.21 0.29 1.01 -0.75 4.18 4.52 1gofA1 ILE 165 HB -0.32 -0.10 0.15 -0.04 1.89 1.58 1gofA1 ILE 165 HG12 -0.62 -0.02 -0.15 -0.04 1.49 0.66 1gofA1 ILE 165 HG13 -1.85 -0.05 -0.11 -0.04 1.21 -0.85 1gofA1 ILE 165 HG23 -0.48 0.01 -0.12 -0.04 0.93 0.31 1gofA1 ILE 165 HD13 -0.35 -0.01 -0.35 -0.04 0.88 0.12 1gofA1 ASP 166 H -0.09 0.55 0.12 -0.55 8.40 8.43 1gofA1 ASP 166 HA 0.15 0.11 0.72 -0.75 4.63 4.86 1gofA1 ASP 166 HB2 -0.11 -0.14 -0.24 -0.04 2.71 2.18 1gofA1 ASP 166 HB3 0.21 0.12 -0.10 -0.04 2.70 2.88 1gofA1 LEU 167 H 0.23 0.77 0.39 -0.55 8.37 9.22 1gofA1 LEU 167 HA 0.17 0.10 0.90 -0.75 4.35 4.77 1gofA1 LEU 167 HB2 0.22 0.13 -0.12 -0.04 1.64 1.83 1gofA1 LEU 167 HB3 0.19 -0.15 -0.02 -0.04 1.64 1.63 1gofA1 LEU 167 HG 0.08 0.07 -0.41 -0.04 1.64 1.35 1gofA1 LEU 167 HD13 0.13 -0.02 -0.22 -0.04 0.93 0.78 1gofA1 LEU 167 HD23 0.14 0.00 -0.20 -0.04 0.89 0.79 1gofA1 PRO 168 HA 0.30 -0.01 0.57 -0.51 4.44 4.79 1gofA1 PRO 168 HB2 0.46 -0.06 -0.08 -0.04 2.28 2.55 1gofA1 PRO 168 HB3 0.31 0.04 -0.22 -0.04 2.02 2.11 1gofA1 PRO 168 HG2 0.23 0.01 -0.15 -0.04 2.03 2.07 1gofA1 PRO 168 HG3 0.21 0.01 -0.17 -0.04 2.03 2.04 1gofA1 PRO 168 HD2 0.20 0.08 0.11 -0.04 3.68 4.03 1gofA1 PRO 168 HD3 0.19 0.19 0.06 -0.04 3.65 4.05 1gofA1 ILE 169 H 0.26 0.16 -0.29 -0.55 8.25 7.83 1gofA1 ILE 169 HA 0.24 0.18 0.75 -0.75 4.18 4.59 1gofA1 ILE 169 HB 0.06 0.06 0.02 -0.04 1.89 2.00 1gofA1 ILE 169 HG12 0.16 -0.06 -0.26 -0.04 1.49 1.30 1gofA1 ILE 169 HG13 0.10 0.03 -0.76 -0.04 1.21 0.54 1gofA1 ILE 169 HG23 0.11 -0.05 -0.32 -0.04 0.93 0.63 1gofA1 ILE 169 HD13 0.13 -0.01 -0.42 -0.04 0.88 0.54 1gofA1 VAL 170 H -0.09 0.43 0.19 -0.55 8.24 8.22 1gofA1 VAL 170 HA -0.17 0.30 0.70 -0.75 4.13 4.20 1gofA1 VAL 170 HB -0.18 -0.10 0.12 -0.04 2.12 1.93 1gofA1 VAL 170 HG13 -0.12 0.04 -0.28 -0.04 0.97 0.57 1gofA1 VAL 170 HG23 -0.69 -0.02 -0.07 -0.04 0.95 0.12 1gofA1 PRO 171 HA -0.04 0.08 0.44 -0.51 4.44 4.42 1gofA1 PRO 171 HB2 0.05 0.03 0.00 -0.04 2.28 2.33 1gofA1 PRO 171 HB3 0.09 -0.01 -0.07 -0.04 2.02 1.99 1gofA1 PRO 171 HG2 -0.01 -0.00 0.00 -0.04 2.03 1.98 1gofA1 PRO 171 HG3 0.07 0.05 -0.04 -0.04 2.03 2.07 1gofA1 PRO 171 HD2 -0.04 0.16 0.32 -0.04 3.68 4.08 1gofA1 PRO 171 HD3 0.04 0.27 0.17 -0.04 3.65 4.09 1gofA1 ALA 172 H -0.15 0.38 0.22 -0.55 8.40 8.31 1gofA1 ALA 172 HA -0.24 0.36 0.72 -0.75 4.34 4.43 1gofA1 ALA 172 HB3 -0.32 -0.04 0.15 -0.04 1.41 1.16 1gofA1 ALA 173 H -0.44 0.31 0.06 -0.55 8.40 7.78 1gofA1 ALA 173 HA -0.50 0.27 0.86 -0.75 4.34 4.22 1gofA1 ALA 173 HB3 -1.39 -0.03 0.07 -0.04 1.41 0.02 1gofA1 ALA 174 H -0.43 0.64 0.36 -0.55 8.40 8.43 1gofA1 ALA 174 HA -0.22 0.32 0.82 -0.75 4.34 4.50 1gofA1 ALA 174 HB3 -0.05 -0.01 -0.14 -0.04 1.41 1.17 1gofA1 ALA 175 H 0.02 0.70 0.41 -0.55 8.40 8.99 1gofA1 ALA 175 HA 0.04 0.16 0.81 -0.75 4.34 4.60 1gofA1 ALA 175 HB3 0.14 0.00 -0.03 -0.04 1.41 1.49 1gofA1 ILE 176 H 0.07 0.44 0.24 -0.55 8.25 8.45 1gofA1 ILE 176 HA -0.00 0.16 0.81 -0.75 4.18 4.40 1gofA1 ILE 176 HB 0.25 -0.04 0.10 -0.04 1.89 2.16 1gofA1 ILE 176 HG12 0.12 -0.05 0.03 -0.04 1.49 1.55 1gofA1 ILE 176 HG13 0.17 0.14 0.06 -0.04 1.21 1.53 1gofA1 ILE 176 HG23 0.15 0.00 -0.30 -0.04 0.93 0.74 1gofA1 ILE 176 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1gofA1 GLU 177 H -0.06 0.86 0.18 -0.55 8.60 9.04 1gofA1 GLU 177 HA -0.04 0.09 0.63 -0.75 4.29 4.22 1gofA1 GLU 177 HB2 -0.06 -0.16 0.20 -0.04 2.09 2.03 1gofA1 GLU 177 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 1gofA1 GLU 177 HG2 -0.20 0.01 -0.11 -0.04 2.34 2.00 1gofA1 GLU 177 HG3 -0.09 0.15 -0.10 -0.04 2.34 2.26 1gofA1 PRO 178 HA -0.90 0.13 0.42 -0.51 4.44 3.57 1gofA1 PRO 178 HB2 -1.31 -0.00 -0.01 -0.04 2.28 0.92 1gofA1 PRO 178 HB3 -1.38 0.06 0.04 -0.04 2.02 0.70 1gofA1 PRO 178 HG2 -0.39 0.05 0.14 -0.04 2.03 1.79 1gofA1 PRO 178 HG3 -0.56 0.11 0.08 -0.04 2.03 1.62 1gofA1 PRO 178 HD2 -0.28 -0.07 0.27 -0.04 3.68 3.56 1gofA1 PRO 178 HD3 -0.17 0.50 0.39 -0.04 3.65 4.33 1gofA1 THR 179 H -0.40 0.05 -0.12 -0.55 8.28 7.26 1gofA1 THR 179 HA -0.24 0.15 0.40 -0.75 4.39 3.95 1gofA1 THR 179 HB -0.13 0.06 0.02 -0.04 4.32 4.24 1gofA1 THR 179 HG23 -0.29 -0.01 -0.03 -0.04 1.22 0.84 1gofA1 SER 180 H -0.15 -0.02 -0.34 -0.55 8.46 7.41 1gofA1 SER 180 HA -0.08 0.25 0.85 -0.75 4.49 4.76 1gofA1 SER 180 HB2 -0.06 0.00 0.06 -0.04 3.95 3.91 1gofA1 SER 180 HB3 -0.06 0.06 -0.01 -0.04 3.93 3.88 1gofA1 GLY 181 H -0.12 0.51 -0.02 -0.55 8.43 8.25 1gofA1 GLY 181 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 1gofA1 GLY 181 HA3 -0.06 0.06 0.46 -0.51 4.01 3.96 1gofA1 ARG 182 H -0.08 -0.07 -0.38 -0.55 8.46 7.38 1gofA1 ARG 182 HA -0.17 0.17 0.79 -0.75 4.34 4.37 1gofA1 ARG 182 HB2 -0.05 -0.12 -0.01 -0.04 1.90 1.68 1gofA1 ARG 182 HB3 -0.05 0.07 -0.17 -0.04 1.80 1.61 1gofA1 ARG 182 HG2 -0.16 -0.02 0.03 -0.04 1.67 1.48 1gofA1 ARG 182 HG3 -0.09 0.05 -0.08 -0.04 1.67 1.50 1gofA1 ARG 182 HD2 -0.05 0.01 -0.19 -0.04 3.22 2.96 1gofA1 ARG 182 HD3 -0.07 -0.02 -0.06 -0.04 3.22 3.02 1gofA1 VAL 183 H -0.07 0.68 0.39 -0.55 8.24 8.69 1gofA1 VAL 183 HA -0.07 0.16 0.81 -0.75 4.13 4.27 1gofA1 VAL 183 HB -0.09 -0.09 0.16 -0.04 2.12 2.07 1gofA1 VAL 183 HG13 -0.49 0.01 -0.21 -0.04 0.97 0.24 1gofA1 VAL 183 HG23 -0.24 0.02 -0.02 -0.04 0.95 0.67 1gofA1 LEU 184 H -0.02 0.73 0.36 -0.55 8.37 8.90 1gofA1 LEU 184 HA 0.09 0.14 0.78 -0.75 4.35 4.60 1gofA1 LEU 184 HB2 -0.14 -0.06 -0.06 -0.04 1.64 1.34 1gofA1 LEU 184 HB3 -0.03 0.04 0.05 -0.04 1.64 1.66 1gofA1 LEU 184 HG 0.43 0.04 -0.29 -0.04 1.64 1.78 1gofA1 LEU 184 HD13 0.14 0.02 -0.07 -0.04 0.93 0.98 1gofA1 LEU 184 HD23 -0.53 -0.02 -0.18 -0.04 0.89 0.12 1gofA1 MET 185 H 0.20 0.70 0.42 -0.55 8.47 9.24 1gofA1 MET 185 HA -0.01 0.32 1.18 -0.75 4.52 5.25 1gofA1 MET 185 HB2 0.15 -0.04 -0.02 -0.04 2.15 2.19 1gofA1 MET 185 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 1gofA1 MET 185 HG2 0.09 0.06 -0.13 -0.04 2.63 2.60 1gofA1 MET 185 HG3 0.07 -0.13 -0.69 -0.04 2.56 1.78 1gofA1 MET 185 HE3 0.20 0.01 -0.31 -0.04 2.10 1.96 1gofA1 TRP 186 H -0.25 0.65 0.36 -0.55 7.97 8.19 1gofA1 TRP 186 HA 0.04 0.20 0.87 -0.75 4.62 4.98 1gofA1 TRP 186 HB2 -0.01 -0.02 -0.05 -0.04 3.23 3.10 1gofA1 TRP 186 HB3 0.05 -0.00 -0.22 -0.04 3.23 3.01 1gofA1 TRP 186 HD1 0.01 0.03 -0.46 -0.04 7.22 6.76 1gofA1 TRP 186 HE1 -0.02 0.40 -0.09 -0.04 10.20 10.45 1gofA1 TRP 186 HE3 0.14 -0.03 -0.56 -0.04 7.59 7.10 1gofA1 TRP 186 HZ2 0.06 0.06 -0.14 -0.04 7.44 7.38 1gofA1 TRP 186 HZ3 0.08 -0.02 -0.32 -0.04 7.13 6.82 1gofA1 TRP 186 HH2 0.10 -0.01 -0.21 -0.04 7.19 7.03 1gofA1 SER 187 H 0.27 0.46 0.17 -0.55 8.46 8.82 1gofA1 SER 187 HA 0.05 0.14 1.03 -0.75 4.49 4.96 1gofA1 SER 187 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 1gofA1 SER 187 HB3 0.01 0.23 0.08 -0.04 3.93 4.22 1gofA1 SER 188 H 0.07 0.36 0.23 -0.55 8.46 8.57 1gofA1 SER 188 HA 0.24 0.03 0.58 -0.75 4.49 4.59 1gofA1 SER 188 HB2 -0.05 0.13 -0.19 -0.04 3.95 3.80 1gofA1 SER 188 HB3 0.01 0.25 0.10 -0.04 3.93 4.25 1gofA1 TYR 189 H 0.41 0.15 0.27 -0.55 8.29 8.57 1gofA1 TYR 189 HA 0.03 0.14 0.36 -0.75 4.56 4.33 1gofA1 TYR 189 HB2 0.03 0.04 0.09 -0.04 3.06 3.17 1gofA1 TYR 189 HB3 0.05 -0.05 0.16 -0.04 2.98 3.10 1gofA1 TYR 189 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 1gofA1 TYR 189 HE2 -0.04 -0.02 -0.37 -0.04 6.85 6.37 1gofA1 ARG 190 H -0.33 0.20 -0.10 -0.55 8.46 7.68 1gofA1 ARG 190 HA -0.27 0.22 0.80 -0.75 4.34 4.34 1gofA1 ARG 190 HB2 -0.71 0.15 0.03 -0.04 1.90 1.31 1gofA1 ARG 190 HB3 -0.35 -0.21 0.04 -0.04 1.80 1.24 1gofA1 ARG 190 HG2 -0.33 0.04 0.03 -0.04 1.67 1.38 1gofA1 ARG 190 HG3 -1.09 0.04 -0.27 -0.04 1.67 0.31 1gofA1 ARG 190 HD2 -0.23 0.06 -0.08 -0.04 3.22 2.93 1gofA1 ARG 190 HD3 -0.44 -0.01 -0.12 -0.04 3.22 2.61 1gofA1 ASN 191 H -0.30 0.20 0.15 -0.55 8.53 8.04 1gofA1 ASN 191 HA -0.09 0.10 0.44 -0.75 4.76 4.46 1gofA1 ASN 191 HB2 -0.20 0.29 0.28 -0.04 2.88 3.21 1gofA1 ASN 191 HB3 -0.61 -0.05 0.12 -0.04 2.79 2.21 1gofA1 ASN 191 HD21 -0.52 -0.05 -0.06 -0.04 7.03 6.36 1gofA1 ASN 191 HD22 -0.44 0.49 0.09 -0.04 7.74 7.84 1gofA1 ASP 192 H -0.18 -0.03 -0.17 -0.55 8.40 7.47 1gofA1 ASP 192 HA -0.14 0.26 0.97 -0.75 4.63 4.96 1gofA1 ASP 192 HB2 -0.03 0.06 0.19 -0.04 2.71 2.90 1gofA1 ASP 192 HB3 0.23 0.09 -0.18 -0.04 2.70 2.80 1gofA1 ALA 193 H -0.17 0.27 -0.12 -0.55 8.40 7.83 1gofA1 ALA 193 HA -0.11 0.13 0.58 -0.75 4.34 4.18 1gofA1 ALA 193 HB3 -0.18 0.04 -0.17 -0.04 1.41 1.05 1gofA1 PHE 194 H -0.39 0.05 0.18 -0.55 8.34 7.63 1gofA1 PHE 194 HA 0.09 0.02 0.84 -0.75 4.62 4.82 1gofA1 PHE 194 HB2 -0.73 -0.00 0.06 -0.04 3.15 2.43 1gofA1 PHE 194 HB3 -1.09 0.06 -0.11 -0.04 3.06 1.89 1gofA1 PHE 194 HD2 0.05 0.04 -0.12 -0.04 7.28 7.21 1gofA1 PHE 194 HE2 0.39 0.07 0.02 -0.04 7.38 7.82 1gofA1 PHE 194 HZ 0.45 0.01 0.01 -0.04 7.32 7.75 1gofA1 GLY 195 H -1.10 -0.06 0.15 -0.55 8.43 6.87 1gofA1 GLY 195 HA2 -0.25 0.08 0.60 -0.51 4.01 3.93 1gofA1 GLY 195 HA3 -0.49 0.06 0.35 -0.51 4.01 3.42 1gofA1 GLY 196 H -0.07 0.15 0.22 -0.55 8.43 8.18 1gofA1 GLY 196 HA2 -0.10 0.04 0.28 -0.51 4.01 3.71 1gofA1 GLY 196 HA3 -0.07 0.10 0.45 -0.51 4.01 3.98 1gofA1 SER 197 H -0.24 0.21 -0.03 -0.55 8.46 7.86 1gofA1 SER 197 HA -1.82 0.13 0.46 -0.75 4.49 2.50 1gofA1 SER 197 HB2 -0.20 -0.01 0.16 -0.04 3.95 3.87 1gofA1 SER 197 HB3 -0.07 0.06 0.21 -0.04 3.93 4.09 1gofA1 PRO 198 HA -0.10 0.08 0.53 -0.51 4.44 4.45 1gofA1 PRO 198 HB2 -0.03 0.03 0.11 -0.04 2.28 2.35 1gofA1 PRO 198 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 1gofA1 PRO 198 HG2 -0.02 0.26 -0.06 -0.04 2.03 2.17 1gofA1 PRO 198 HG3 0.02 -0.01 0.05 -0.04 2.03 2.04 1gofA1 PRO 198 HD2 -0.45 -0.03 0.21 -0.04 3.68 3.36 1gofA1 PRO 198 HD3 -0.38 0.19 0.22 -0.04 3.65 3.64 1gofA1 GLY 199 H -0.13 -0.17 -0.60 -0.55 8.43 6.99 1gofA1 GLY 199 HA2 0.04 -0.07 0.21 -0.51 4.01 3.68 1gofA1 GLY 199 HA3 0.02 0.15 0.33 -0.51 4.01 4.00 1gofA1 GLY 200 H 0.07 -0.03 -0.12 -0.55 8.43 7.81 1gofA1 GLY 200 HA2 0.04 -0.00 -0.29 -0.51 4.01 3.25 1gofA1 GLY 200 HA3 0.03 0.22 0.18 -0.51 4.01 3.93 1gofA1 ILE 201 H 0.06 0.13 -0.38 -0.55 8.25 7.51 1gofA1 ILE 201 HA -0.02 0.34 0.82 -0.75 4.18 4.57 1gofA1 ILE 201 HB 0.04 0.07 -0.23 -0.04 1.89 1.74 1gofA1 ILE 201 HG12 0.06 -0.03 -0.35 -0.04 1.49 1.13 1gofA1 ILE 201 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.08 1gofA1 ILE 201 HG23 0.13 0.01 -0.10 -0.04 0.93 0.94 1gofA1 ILE 201 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.85 1gofA1 THR 202 H -0.10 0.61 0.30 -0.55 8.28 8.54 1gofA1 THR 202 HA 0.02 0.17 0.72 -0.75 4.39 4.55 1gofA1 THR 202 HB -0.42 -0.01 -0.01 -0.04 4.32 3.84 1gofA1 THR 202 HG23 -0.11 0.03 -0.33 -0.04 1.22 0.78 1gofA1 LEU 203 H 0.05 0.78 0.24 -0.55 8.37 8.90 1gofA1 LEU 203 HA 0.05 0.05 0.68 -0.75 4.35 4.37 1gofA1 LEU 203 HB2 0.04 0.06 -0.03 -0.04 1.64 1.68 1gofA1 LEU 203 HB3 0.09 0.03 -0.19 -0.04 1.64 1.54 1gofA1 LEU 203 HG 0.13 0.01 -0.09 -0.04 1.64 1.65 1gofA1 LEU 203 HD13 0.05 -0.00 -0.19 -0.04 0.93 0.74 1gofA1 LEU 203 HD23 0.07 -0.03 -0.19 -0.04 0.89 0.71 1gofA1 THR 204 H 0.08 0.64 0.42 -0.55 8.28 8.87 1gofA1 THR 204 HA 0.25 0.27 1.07 -0.75 4.39 5.22 1gofA1 THR 204 HB 0.29 0.09 0.09 -0.04 4.32 4.76 1gofA1 THR 204 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 1gofA1 SER 205 H 0.22 0.70 0.40 -0.55 8.46 9.24 1gofA1 SER 205 HA 0.16 0.27 0.89 -0.75 4.49 5.06 1gofA1 SER 205 HB2 0.18 -0.02 -0.18 -0.04 3.95 3.89 1gofA1 SER 205 HB3 0.18 -0.05 -0.12 -0.04 3.93 3.89 1gofA1 SER 206 H 0.15 0.56 0.38 -0.55 8.46 9.01 1gofA1 SER 206 HA 0.13 0.36 1.13 -0.75 4.49 5.35 1gofA1 SER 206 HB2 0.05 0.02 -0.01 -0.04 3.95 3.98 1gofA1 SER 206 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.88 1gofA1 TRP 207 H 0.17 0.63 0.33 -0.55 7.97 8.55 1gofA1 TRP 207 HA 0.03 0.26 0.77 -0.75 4.62 4.92 1gofA1 TRP 207 HB2 0.09 0.05 -0.08 -0.04 3.23 3.24 1gofA1 TRP 207 HB3 -0.05 -0.03 0.04 -0.04 3.23 3.16 1gofA1 TRP 207 HD1 0.04 0.04 -0.38 -0.04 7.22 6.87 1gofA1 TRP 207 HE1 0.03 0.05 -0.13 -0.04 10.20 10.10 1gofA1 TRP 207 HE3 -0.23 -0.04 -0.10 -0.04 7.59 7.17 1gofA1 TRP 207 HZ2 0.06 0.07 -0.08 -0.04 7.44 7.45 1gofA1 TRP 207 HZ3 0.11 -0.02 -0.10 -0.04 7.13 7.08 1gofA1 TRP 207 HH2 0.12 0.02 -0.08 -0.04 7.19 7.21 1gofA1 ASP 208 H -0.40 0.48 0.01 -0.55 8.40 7.94 1gofA1 ASP 208 HA -0.42 0.19 0.83 -0.75 4.63 4.48 1gofA1 ASP 208 HB2 -0.15 0.09 0.01 -0.04 2.71 2.61 1gofA1 ASP 208 HB3 -0.22 -0.12 0.22 -0.04 2.70 2.54 1gofA1 PRO 209 HA -1.48 0.10 0.34 -0.51 4.44 2.89 1gofA1 PRO 209 HB2 -0.28 0.04 -0.04 -0.04 2.28 1.96 1gofA1 PRO 209 HB3 -0.42 0.04 0.07 -0.04 2.02 1.66 1gofA1 PRO 209 HG2 -0.26 0.14 0.13 -0.04 2.03 2.00 1gofA1 PRO 209 HG3 -0.57 0.02 0.06 -0.04 2.03 1.50 1gofA1 PRO 209 HD2 -0.39 0.13 0.17 -0.04 3.68 3.55 1gofA1 PRO 209 HD3 -0.62 0.28 0.26 -0.04 3.65 3.53 1gofA1 SER 210 H -0.32 0.04 -0.36 -0.55 8.46 7.27 1gofA1 SER 210 HA -0.11 0.16 0.49 -0.75 4.49 4.28 1gofA1 SER 210 HB2 -0.08 0.04 0.04 -0.04 3.95 3.90 1gofA1 SER 210 HB3 -0.13 0.03 0.04 -0.04 3.93 3.83 1gofA1 THR 211 H -0.19 -0.00 -0.07 -0.55 8.28 7.47 1gofA1 THR 211 HA -0.05 0.23 0.83 -0.75 4.39 4.65 1gofA1 THR 211 HB -0.04 0.04 0.09 -0.04 4.32 4.37 1gofA1 THR 211 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.08 1gofA1 GLY 212 H -0.23 0.66 0.01 -0.55 8.43 8.32 1gofA1 GLY 212 HA2 0.30 0.03 0.22 -0.51 4.01 4.05 1gofA1 GLY 212 HA3 0.12 0.11 0.45 -0.51 4.01 4.18 1gofA1 ILE 213 H -0.05 -0.05 -0.41 -0.55 8.25 7.19 1gofA1 ILE 213 HA 0.08 0.17 0.66 -0.75 4.18 4.34 1gofA1 ILE 213 HB -0.01 -0.10 -0.01 -0.04 1.89 1.73 1gofA1 ILE 213 HG12 0.02 0.04 -0.07 -0.04 1.49 1.44 1gofA1 ILE 213 HG13 -0.00 0.07 -0.14 -0.04 1.21 1.10 1gofA1 ILE 213 HG23 0.04 -0.01 -0.41 -0.04 0.93 0.52 1gofA1 ILE 213 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1gofA1 VAL 214 H 0.12 0.20 0.21 -0.55 8.24 8.22 1gofA1 VAL 214 HA 0.25 0.35 0.92 -0.75 4.13 4.89 1gofA1 VAL 214 HB 0.11 -0.08 0.15 -0.04 2.12 2.26 1gofA1 VAL 214 HG13 0.17 0.01 -0.11 -0.04 0.97 1.00 1gofA1 VAL 214 HG23 0.26 0.06 0.02 -0.04 0.95 1.25 1gofA1 SER 215 H 0.14 0.52 0.36 -0.55 8.46 8.93 1gofA1 SER 215 HA 0.10 0.18 0.89 -0.75 4.49 4.90 1gofA1 SER 215 HB2 0.09 0.05 0.00 -0.04 3.95 4.04 1gofA1 SER 215 HB3 0.07 0.03 0.03 -0.04 3.93 4.02 1gofA1 ASP 216 H 0.10 0.23 0.21 -0.55 8.40 8.40 1gofA1 ASP 216 HA 0.14 0.28 1.00 -0.75 4.63 5.30 1gofA1 ASP 216 HB2 0.17 0.07 0.13 -0.04 2.71 3.04 1gofA1 ASP 216 HB3 0.18 0.03 -0.02 -0.04 2.70 2.85 1gofA1 ARG 217 H 0.13 0.70 0.25 -0.55 8.46 8.98 1gofA1 ARG 217 HA 0.09 0.07 0.72 -0.75 4.34 4.46 1gofA1 ARG 217 HB2 0.11 0.08 -0.13 -0.04 1.90 1.92 1gofA1 ARG 217 HB3 0.14 -0.04 -0.13 -0.04 1.80 1.73 1gofA1 ARG 217 HG2 0.10 -0.08 -0.45 -0.04 1.67 1.20 1gofA1 ARG 217 HG3 0.08 0.05 -0.05 -0.04 1.67 1.71 1gofA1 ARG 217 HD2 0.15 -0.03 -0.05 -0.04 3.22 3.25 1gofA1 ARG 217 HD3 0.12 0.01 -0.02 -0.04 3.22 3.29 1gofA1 THR 218 H 0.06 0.17 0.18 -0.55 8.28 8.14 1gofA1 THR 218 HA 0.02 0.14 0.74 -0.75 4.39 4.53 1gofA1 THR 218 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 1gofA1 THR 218 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1gofA1 VAL 219 H -0.12 0.92 0.40 -0.55 8.24 8.89 1gofA1 VAL 219 HA -0.10 0.07 0.96 -0.75 4.13 4.30 1gofA1 VAL 219 HB -0.62 0.06 0.12 -0.04 2.12 1.64 1gofA1 VAL 219 HG13 -0.62 -0.04 -0.10 -0.04 0.97 0.18 1gofA1 VAL 219 HG23 -0.41 0.04 -0.19 -0.04 0.95 0.35 1gofA1 THR 220 H -0.04 0.10 0.24 -0.55 8.28 8.03 1gofA1 THR 220 HA -0.04 0.35 0.96 -0.75 4.39 4.91 1gofA1 THR 220 HB 0.01 0.09 0.12 -0.04 4.32 4.51 1gofA1 THR 220 HG23 0.01 0.00 -0.25 -0.04 1.22 0.94 1gofA1 VAL 221 H -0.01 -0.01 0.19 -0.55 8.24 7.86 1gofA1 VAL 221 HA 0.03 0.12 0.34 -0.75 4.13 3.87 1gofA1 VAL 221 HB 0.05 -0.03 0.18 -0.04 2.12 2.28 1gofA1 VAL 221 HG13 0.11 0.01 -0.01 -0.04 0.97 1.04 1gofA1 VAL 221 HG23 0.06 0.02 0.07 -0.04 0.95 1.07 1gofA1 THR 222 H -0.03 -0.01 -0.45 -0.55 8.28 7.25 1gofA1 THR 222 HA 0.06 0.22 0.61 -0.75 4.39 4.53 1gofA1 THR 222 HB 0.13 0.08 -0.03 -0.04 4.32 4.46 1gofA1 THR 222 HG23 0.18 -0.01 -0.44 -0.04 1.22 0.91 1gofA1 LYS 223 H 0.01 0.48 -0.38 -0.55 8.42 7.97 1gofA1 LYS 223 HA 0.02 0.17 0.35 -0.75 4.32 4.10 1gofA1 LYS 223 HB2 0.02 0.13 -0.14 -0.04 1.87 1.84 1gofA1 LYS 223 HB3 0.02 -0.07 0.15 -0.04 1.79 1.84 1gofA1 LYS 223 HG2 0.02 -0.01 0.03 -0.04 1.46 1.47 1gofA1 LYS 223 HG3 0.02 0.10 -0.18 -0.04 1.46 1.37 1gofA1 LYS 223 HD2 0.03 0.05 -0.09 -0.04 1.69 1.63 1gofA1 LYS 223 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1gofA1 LYS 223 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1gofA1 LYS 223 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1gofA1 HIS 224 H 0.03 0.17 -0.47 -0.55 8.41 7.60 1gofA1 HIS 224 HA -0.01 -0.01 0.63 -0.75 4.63 4.49 1gofA1 HIS 224 HB2 -0.03 0.27 -0.58 -0.04 3.26 2.89 1gofA1 HIS 224 HB3 -0.11 -0.10 -0.31 -0.04 3.20 2.63 1gofA1 HIS 224 HD2 0.03 -0.14 -0.38 -0.04 6.97 6.43 1gofA1 HIS 224 HE1 0.03 0.15 -0.42 -0.04 7.75 7.47 1gofA1 ASP 225 H 0.20 0.13 -0.04 -0.55 8.40 8.15 1gofA1 ASP 225 HA 0.05 0.31 0.43 -0.75 4.63 4.66 1gofA1 ASP 225 HB2 0.12 0.00 0.03 -0.04 2.71 2.82 1gofA1 ASP 225 HB3 0.16 -0.04 0.13 -0.04 2.70 2.91 1gofA1 MET 226 H -0.17 0.22 -0.19 -0.55 8.47 7.78 1gofA1 MET 226 HA -0.24 0.28 0.34 -0.75 4.52 4.15 1gofA1 MET 226 HB2 -0.66 -0.03 -0.11 -0.04 2.15 1.31 1gofA1 MET 226 HB3 -0.33 0.05 -0.02 -0.04 2.03 1.68 1gofA1 MET 226 HG2 -1.49 0.08 -0.31 -0.04 2.63 0.87 1gofA1 MET 226 HG3 -0.79 0.03 -0.37 -0.04 2.56 1.38 1gofA1 MET 226 HE3 -1.04 -0.00 -0.19 -0.04 2.10 0.82 1gofA1 PHE 227 H 0.35 -0.05 -0.49 -0.55 8.34 7.60 1gofA1 PHE 227 HA 0.12 0.18 0.49 -0.75 4.62 4.65 1gofA1 PHE 227 HB2 0.16 0.10 0.20 -0.04 3.15 3.57 1gofA1 PHE 227 HB3 0.19 -0.13 0.12 -0.04 3.06 3.20 1gofA1 PHE 227 HD2 0.02 0.10 -0.03 -0.04 7.28 7.33 1gofA1 PHE 227 HE2 -0.88 0.03 0.00 -0.04 7.38 6.49 1gofA1 PHE 227 HZ -0.35 0.03 0.03 -0.04 7.32 7.00 1gofA1 CYS 228 H -0.79 0.16 0.19 -0.55 8.50 7.51 1gofA1 CYS 228 HA -0.87 0.07 0.36 -0.75 4.58 3.38 1gofA1 CYS 228 HB2 -0.82 0.07 -0.15 -0.04 2.97 2.03 1gofA1 CYS 228 HB3 -0.55 -0.15 0.30 -0.04 2.97 2.53 1gofA1 PRO 229 HA 0.05 0.16 0.56 -0.51 4.44 4.70 1gofA1 PRO 229 HB2 0.18 0.03 -0.08 -0.04 2.28 2.37 1gofA1 PRO 229 HB3 0.16 0.09 -0.36 -0.04 2.02 1.86 1gofA1 PRO 229 HG2 0.18 -0.02 -0.30 -0.04 2.03 1.85 1gofA1 PRO 229 HG3 0.51 0.05 -0.07 -0.04 2.03 2.48 1gofA1 PRO 229 HD2 -0.13 0.01 0.13 -0.04 3.68 3.65 1gofA1 PRO 229 HD3 0.02 0.12 0.01 -0.04 3.65 3.76 1gofA1 GLY 230 H 0.06 0.50 0.23 -0.55 8.43 8.67 1gofA1 GLY 230 HA2 0.04 0.23 0.60 -0.51 4.01 4.37 1gofA1 GLY 230 HA3 0.05 -0.03 0.14 -0.51 4.01 3.66 1gofA1 ILE 231 H 0.08 0.25 0.17 -0.55 8.25 8.20 1gofA1 ILE 231 HA 0.18 0.34 0.85 -0.75 4.18 4.80 1gofA1 ILE 231 HB 0.11 -0.04 -0.02 -0.04 1.89 1.89 1gofA1 ILE 231 HG12 0.35 0.07 -0.27 -0.04 1.49 1.61 1gofA1 ILE 231 HG13 0.11 0.02 -0.50 -0.04 1.21 0.81 1gofA1 ILE 231 HG23 0.25 -0.02 -0.13 -0.04 0.93 1.00 1gofA1 ILE 231 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.73 1gofA1 SER 232 H 0.14 0.55 0.23 -0.55 8.46 8.83 1gofA1 SER 232 HA 0.09 0.14 0.56 -0.75 4.49 4.53 1gofA1 SER 232 HB2 0.13 -0.06 -0.14 -0.04 3.95 3.84 1gofA1 SER 232 HB3 0.12 0.08 -0.23 -0.04 3.93 3.86 1gofA1 MET 233 H 0.08 0.24 0.13 -0.55 8.47 8.37 1gofA1 MET 233 HA 0.09 0.11 0.63 -0.75 4.52 4.59 1gofA1 MET 233 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 1gofA1 MET 233 HB3 0.07 0.08 0.23 -0.04 2.03 2.36 1gofA1 MET 233 HG2 0.09 0.20 -0.13 -0.04 2.63 2.76 1gofA1 MET 233 HG3 0.12 -0.07 -0.15 -0.04 2.56 2.42 1gofA1 MET 233 HE3 0.04 0.07 0.17 -0.04 2.10 2.34 1gofA1 ASP 234 H 0.10 0.62 0.26 -0.55 8.40 8.84 1gofA1 ASP 234 HA 0.10 0.21 0.52 -0.75 4.63 4.71 1gofA1 ASP 234 HB2 0.11 0.17 0.25 -0.04 2.71 3.20 1gofA1 ASP 234 HB3 0.15 0.03 0.04 -0.04 2.70 2.88 1gofA1 GLY 235 H 0.06 0.59 0.34 -0.55 8.43 8.87 1gofA1 GLY 235 HA2 0.06 0.25 0.25 -0.51 4.01 4.06 1gofA1 GLY 235 HA3 0.03 -0.04 0.41 -0.51 4.01 3.91 1gofA1 ASN 236 H 0.04 0.03 -0.27 -0.55 8.53 7.77 1gofA1 ASN 236 HA -0.01 0.17 0.63 -0.75 4.76 4.79 1gofA1 ASN 236 HB2 0.03 -0.05 0.01 -0.04 2.88 2.83 1gofA1 ASN 236 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1gofA1 ASN 236 HD21 -0.02 0.00 -0.10 -0.04 7.03 6.87 1gofA1 ASN 236 HD22 0.00 0.03 -0.06 -0.04 7.74 7.68 1gofA1 GLY 237 H 0.05 0.59 -0.34 -0.55 8.43 8.17 1gofA1 GLY 237 HA2 0.17 0.08 0.29 -0.51 4.01 4.03 1gofA1 GLY 237 HA3 0.23 0.08 0.55 -0.51 4.01 4.37 1gofA1 GLN 238 H 0.07 -0.08 -0.27 -0.55 8.47 7.64 1gofA1 GLN 238 HA -0.01 0.17 0.75 -0.75 4.36 4.52 1gofA1 GLN 238 HB2 0.06 -0.08 -0.02 -0.04 2.15 2.07 1gofA1 GLN 238 HB3 0.00 0.07 -0.08 -0.04 2.02 1.97 1gofA1 GLN 238 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.19 1gofA1 GLN 238 HG3 0.02 -0.02 -0.17 -0.04 2.39 2.18 1gofA1 GLN 238 HE21 -0.02 0.05 -0.09 -0.04 6.97 6.87 1gofA1 GLN 238 HE22 -0.05 -0.07 -0.08 -0.04 7.69 7.46 1gofA1 ILE 239 H 0.01 0.58 0.35 -0.55 8.25 8.64 1gofA1 ILE 239 HA 0.09 0.16 0.72 -0.75 4.18 4.40 1gofA1 ILE 239 HB 0.06 -0.07 0.10 -0.04 1.89 1.94 1gofA1 ILE 239 HG12 0.09 0.03 -0.09 -0.04 1.49 1.48 1gofA1 ILE 239 HG13 0.10 -0.01 0.02 -0.04 1.21 1.28 1gofA1 ILE 239 HG23 0.17 0.00 -0.25 -0.04 0.93 0.82 1gofA1 ILE 239 HD13 0.07 0.02 -0.04 -0.04 0.88 0.89 1gofA1 VAL 240 H 0.11 0.94 0.35 -0.55 8.24 9.09 1gofA1 VAL 240 HA 0.06 0.14 0.71 -0.75 4.13 4.29 1gofA1 VAL 240 HB 0.09 -0.03 0.07 -0.04 2.12 2.20 1gofA1 VAL 240 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.61 1gofA1 VAL 240 HG23 0.06 0.01 -0.13 -0.04 0.95 0.84 1gofA1 VAL 241 H 0.17 0.64 0.26 -0.55 8.24 8.76 1gofA1 VAL 241 HA 0.21 0.31 0.85 -0.75 4.13 4.75 1gofA1 VAL 241 HB 0.12 -0.09 0.03 -0.04 2.12 2.14 1gofA1 VAL 241 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 1gofA1 VAL 241 HG23 0.15 -0.01 -0.25 -0.04 0.95 0.80 1gofA1 THR 242 H 0.16 0.63 0.20 -0.55 8.28 8.72 1gofA1 THR 242 HA 0.17 0.37 1.43 -0.75 4.39 5.60 1gofA1 THR 242 HB -0.13 0.06 -0.16 -0.04 4.32 4.06 1gofA1 THR 242 HG23 0.22 -0.02 -0.33 -0.04 1.22 1.05 1gofA1 GLY 243 H -0.06 0.87 0.18 -0.55 8.43 8.88 1gofA1 GLY 243 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1gofA1 GLY 243 HA3 0.01 0.17 0.46 -0.51 4.01 4.14 1gofA1 GLY 244 H 0.12 0.55 0.39 -0.55 8.43 8.95 1gofA1 GLY 244 HA2 0.21 -0.02 0.42 -0.51 4.01 4.10 1gofA1 GLY 244 HA3 0.17 0.36 0.51 -0.51 4.01 4.53 1gofA1 ASN 245 H 0.35 0.47 0.18 -0.55 8.53 8.98 1gofA1 ASN 245 HA 0.44 0.01 0.30 -0.75 4.76 4.76 1gofA1 ASN 245 HB2 0.35 0.05 0.19 -0.04 2.88 3.42 1gofA1 ASN 245 HB3 0.24 -0.11 0.05 -0.04 2.79 2.93 1gofA1 ASN 245 HD21 0.46 0.13 0.15 -0.04 7.03 7.73 1gofA1 ASN 245 HD22 0.31 -0.14 0.15 -0.04 7.74 8.02 1gofA1 ASP 246 H 0.26 0.44 -0.41 -0.55 8.40 8.15 1gofA1 ASP 246 HA 0.05 0.10 0.67 -0.75 4.63 4.70 1gofA1 ASP 246 HB2 0.12 0.02 0.15 -0.04 2.71 2.96 1gofA1 ASP 246 HB3 -0.02 0.06 0.13 -0.04 2.70 2.83 1gofA1 ALA 247 H 0.04 0.19 -0.11 -0.55 8.40 7.97 1gofA1 ALA 247 HA 0.03 0.16 0.38 -0.75 4.34 4.16 1gofA1 ALA 247 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1gofA1 LYS 248 H -0.07 0.05 -0.23 -0.55 8.42 7.61 1gofA1 LYS 248 HA -0.15 0.25 0.83 -0.75 4.32 4.50 1gofA1 LYS 248 HB2 -0.06 -0.07 0.02 -0.04 1.87 1.72 1gofA1 LYS 248 HB3 -0.08 0.01 -0.02 -0.04 1.79 1.65 1gofA1 LYS 248 HG2 -0.10 0.17 -0.23 -0.04 1.46 1.26 1gofA1 LYS 248 HG3 -0.06 -0.10 -0.21 -0.04 1.46 1.05 1gofA1 LYS 248 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.49 1gofA1 LYS 248 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.51 1gofA1 LYS 248 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 1gofA1 LYS 248 HE3 -0.04 0.46 -0.08 -0.04 2.99 3.29 1gofA1 LYS 249 H -0.24 0.31 -0.14 -0.55 8.42 7.80 1gofA1 LYS 249 HA -0.16 0.10 0.36 -0.75 4.32 3.87 1gofA1 LYS 249 HB2 -1.22 0.03 -0.05 -0.04 1.87 0.59 1gofA1 LYS 249 HB3 -0.39 0.10 -0.09 -0.04 1.79 1.37 1gofA1 LYS 249 HG2 -0.18 -0.20 -0.00 -0.04 1.46 1.04 1gofA1 LYS 249 HG3 -0.15 0.18 0.05 -0.04 1.46 1.50 1gofA1 LYS 249 HD2 -0.09 -0.05 -0.17 -0.04 1.69 1.34 1gofA1 LYS 249 HD3 -0.06 -0.07 -0.03 -0.04 1.68 1.49 1gofA1 LYS 249 HE2 -0.02 0.09 0.04 -0.04 2.99 3.06 1gofA1 LYS 249 HE3 -0.05 0.10 -0.02 -0.04 2.99 2.97 1gofA1 THR 250 H -0.05 0.28 0.06 -0.55 8.28 8.02 1gofA1 THR 250 HA 0.11 0.32 0.86 -0.75 4.39 4.93 1gofA1 THR 250 HB 0.20 -0.01 -0.16 -0.04 4.32 4.32 1gofA1 THR 250 HG23 0.10 -0.03 -0.22 -0.04 1.22 1.03 1gofA1 SER 251 H 0.26 0.61 0.26 -0.55 8.46 9.05 1gofA1 SER 251 HA 0.22 0.13 0.81 -0.75 4.49 4.90 1gofA1 SER 251 HB2 0.19 0.02 -0.02 -0.04 3.95 4.10 1gofA1 SER 251 HB3 0.34 -0.04 -0.14 -0.04 3.93 4.05 1gofA1 LEU 252 H 0.23 0.73 0.28 -0.55 8.37 9.06 1gofA1 LEU 252 HA 0.08 0.36 0.94 -0.75 4.35 4.97 1gofA1 LEU 252 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 1gofA1 LEU 252 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.52 1gofA1 LEU 252 HG 0.09 0.03 -0.36 -0.04 1.64 1.36 1gofA1 LEU 252 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1gofA1 LEU 252 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1gofA1 TYR 253 H -0.08 0.62 0.29 -0.55 8.29 8.58 1gofA1 TYR 253 HA -0.83 0.24 0.89 -0.75 4.56 4.11 1gofA1 TYR 253 HB2 -2.22 0.02 -0.11 -0.04 3.06 0.70 1gofA1 TYR 253 HB3 -0.60 -0.03 0.08 -0.04 2.98 2.39 1gofA1 TYR 253 HD2 -1.16 -0.03 -0.26 -0.04 7.15 5.66 1gofA1 TYR 253 HE2 -0.25 -0.02 -0.22 -0.04 6.85 6.32 1gofA1 ASP 254 H -0.86 0.87 0.24 -0.55 8.40 8.10 1gofA1 ASP 254 HA -0.31 0.13 0.72 -0.75 4.63 4.41 1gofA1 ASP 254 HB2 -0.19 0.08 -0.06 -0.04 2.71 2.50 1gofA1 ASP 254 HB3 -0.31 0.02 0.13 -0.04 2.70 2.50 1gofA1 SER 255 H -0.29 0.33 0.18 -0.55 8.46 8.13 1gofA1 SER 255 HA -0.29 0.12 0.42 -0.75 4.49 3.98 1gofA1 SER 255 HB2 -0.14 0.18 0.21 -0.04 3.95 4.16 1gofA1 SER 255 HB3 -0.22 0.05 0.03 -0.04 3.93 3.75 1gofA1 SER 256 H -0.18 0.08 -0.14 -0.55 8.46 7.68 1gofA1 SER 256 HA -0.10 0.12 0.42 -0.75 4.49 4.18 1gofA1 SER 256 HB2 -0.08 -0.06 0.07 -0.04 3.95 3.84 1gofA1 SER 256 HB3 -0.05 0.07 -0.09 -0.04 3.93 3.82 1gofA1 SER 257 H -0.17 0.04 -0.19 -0.55 8.46 7.60 1gofA1 SER 257 HA -0.06 0.19 0.60 -0.75 4.49 4.46 1gofA1 SER 257 HB2 -0.06 0.05 0.05 -0.04 3.95 3.95 1gofA1 SER 257 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.76 1gofA1 ASP 258 H -0.22 0.05 -0.60 -0.55 8.40 7.09 1gofA1 ASP 258 HA -0.18 0.01 0.27 -0.75 4.63 3.97 1gofA1 ASP 258 HB2 0.00 0.07 -0.05 -0.04 2.71 2.69 1gofA1 ASP 258 HB3 0.01 0.07 -0.10 -0.04 2.70 2.64 1gofA1 SER 259 H -0.41 0.22 -0.05 -0.55 8.46 7.68 1gofA1 SER 259 HA 0.05 0.20 0.93 -0.75 4.49 4.92 1gofA1 SER 259 HB2 0.04 -0.00 0.02 -0.04 3.95 3.97 1gofA1 SER 259 HB3 -0.02 0.18 -0.31 -0.04 3.93 3.73 1gofA1 TRP 260 H 0.28 0.19 0.16 -0.55 7.97 8.05 1gofA1 TRP 260 HA 0.03 0.36 0.91 -0.75 4.62 5.17 1gofA1 TRP 260 HB2 0.03 -0.07 0.09 -0.04 3.23 3.25 1gofA1 TRP 260 HB3 0.02 -0.00 -0.10 -0.04 3.23 3.11 1gofA1 TRP 260 HD1 0.10 0.02 -0.10 -0.04 7.22 7.20 1gofA1 TRP 260 HE1 -0.01 0.04 -0.18 -0.04 10.20 10.01 1gofA1 TRP 260 HE3 -0.03 0.02 -0.33 -0.04 7.59 7.21 1gofA1 TRP 260 HZ2 -0.36 0.03 -0.21 -0.04 7.44 6.86 1gofA1 TRP 260 HZ3 -0.26 0.06 -0.31 -0.04 7.13 6.57 1gofA1 TRP 260 HH2 -1.04 0.05 -0.22 -0.04 7.19 5.93 1gofA1 ILE 261 H 0.18 0.80 0.34 -0.55 8.25 9.03 1gofA1 ILE 261 HA 0.11 0.18 0.85 -0.75 4.18 4.56 1gofA1 ILE 261 HB 0.06 -0.06 0.05 -0.04 1.89 1.89 1gofA1 ILE 261 HG12 0.02 0.04 -0.19 -0.04 1.49 1.32 1gofA1 ILE 261 HG13 -0.00 -0.10 -0.51 -0.04 1.21 0.56 1gofA1 ILE 261 HG23 0.06 0.07 -0.09 -0.04 0.93 0.92 1gofA1 ILE 261 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1gofA1 PRO 262 HA 0.12 0.06 0.65 -0.51 4.44 4.75 1gofA1 PRO 262 HB2 0.07 0.04 0.02 -0.04 2.28 2.38 1gofA1 PRO 262 HB3 0.07 0.08 0.16 -0.04 2.02 2.28 1gofA1 PRO 262 HG2 0.06 0.00 0.10 -0.04 2.03 2.16 1gofA1 PRO 262 HG3 0.07 0.18 0.07 -0.04 2.03 2.31 1gofA1 PRO 262 HD2 0.07 0.07 0.22 -0.04 3.68 4.01 1gofA1 PRO 262 HD3 0.09 0.15 0.20 -0.04 3.65 4.05 1gofA1 GLY 263 H 0.12 0.60 0.31 -0.55 8.43 8.92 1gofA1 GLY 263 HA2 0.13 0.14 0.72 -0.51 4.01 4.49 1gofA1 GLY 263 HA3 0.11 -0.05 0.12 -0.51 4.01 3.69 1gofA1 PRO 264 HA 0.16 0.04 0.52 -0.51 4.44 4.65 1gofA1 PRO 264 HB2 0.37 0.06 -0.11 -0.04 2.28 2.56 1gofA1 PRO 264 HB3 0.20 0.19 0.08 -0.04 2.02 2.45 1gofA1 PRO 264 HG2 0.43 -0.03 -0.23 -0.04 2.03 2.16 1gofA1 PRO 264 HG3 0.31 -0.03 -0.47 -0.04 2.03 1.80 1gofA1 PRO 264 HD2 0.19 0.02 0.05 -0.04 3.68 3.89 1gofA1 PRO 264 HD3 0.24 0.16 0.08 -0.04 3.65 4.08 1gofA1 ASP 265 H 0.12 0.05 0.16 -0.55 8.40 8.18 1gofA1 ASP 265 HA -0.02 0.16 0.47 -0.75 4.63 4.48 1gofA1 ASP 265 HB2 0.04 -0.09 0.12 -0.04 2.71 2.74 1gofA1 ASP 265 HB3 -0.03 0.14 0.05 -0.04 2.70 2.81 1gofA1 MET 266 H -0.32 0.49 0.16 -0.55 8.47 8.25 1gofA1 MET 266 HA -1.13 -0.02 0.41 -0.75 4.52 3.02 1gofA1 MET 266 HB2 -0.41 0.04 -0.03 -0.04 2.15 1.71 1gofA1 MET 266 HB3 -0.56 -0.07 -0.05 -0.04 2.03 1.31 1gofA1 MET 266 HG2 -2.70 -0.09 -0.09 -0.04 2.63 -0.29 1gofA1 MET 266 HG3 -0.91 0.08 -0.12 -0.04 2.56 1.57 1gofA1 MET 266 HE3 -0.25 0.02 -0.02 -0.04 2.10 1.81 1gofA1 GLN 267 H -0.15 0.06 0.01 -0.55 8.47 7.84 1gofA1 GLN 267 HA 0.01 0.10 0.40 -0.75 4.36 4.12 1gofA1 GLN 267 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 1gofA1 GLN 267 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 1gofA1 GLN 267 HG2 0.18 -0.01 -0.18 -0.04 2.40 2.35 1gofA1 GLN 267 HG3 0.13 -0.16 -0.12 -0.04 2.39 2.20 1gofA1 GLN 267 HE21 0.10 -0.05 0.00 -0.04 6.97 6.99 1gofA1 GLN 267 HE22 0.19 0.17 0.01 -0.04 7.69 8.02 1gofA1 VAL 268 H -0.16 0.11 -0.15 -0.55 8.24 7.50 1gofA1 VAL 268 HA 0.03 0.15 0.82 -0.75 4.13 4.37 1gofA1 VAL 268 HB -0.07 0.04 -0.10 -0.04 2.12 1.95 1gofA1 VAL 268 HG13 0.10 0.06 -0.14 -0.04 0.97 0.95 1gofA1 VAL 268 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.72 1gofA1 ALA 269 H 0.04 0.10 0.04 -0.55 8.40 8.03 1gofA1 ALA 269 HA -0.09 0.20 0.31 -0.75 4.34 4.01 1gofA1 ALA 269 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1gofA1 ARG 270 H -0.08 0.62 0.36 -0.55 8.46 8.81 1gofA1 ARG 270 HA -0.10 0.48 0.99 -0.75 4.34 4.95 1gofA1 ARG 270 HB2 -0.11 -0.09 -0.11 -0.04 1.90 1.54 1gofA1 ARG 270 HB3 -0.10 -0.08 -0.04 -0.04 1.80 1.54 1gofA1 ARG 270 HG2 -0.16 0.15 -0.27 -0.04 1.67 1.34 1gofA1 ARG 270 HG3 -0.17 0.07 -0.61 -0.04 1.67 0.92 1gofA1 ARG 270 HD2 -0.22 -0.12 -0.19 -0.04 3.22 2.64 1gofA1 ARG 270 HD3 -0.17 0.17 -0.21 -0.04 3.22 2.97 1gofA1 GLY 271 H -0.01 0.61 0.30 -0.55 8.43 8.78 1gofA1 GLY 271 HA2 0.10 0.24 0.91 -0.51 4.01 4.76 1gofA1 GLY 271 HA3 0.30 0.01 0.32 -0.51 4.01 4.13 1gofA1 TYR 272 H 0.08 0.67 0.20 -0.55 8.29 8.68 1gofA1 TYR 272 HA -0.28 0.16 0.26 -0.75 4.56 3.94 1gofA1 TYR 272 HB2 -0.22 0.01 0.12 -0.04 3.06 2.92 1gofA1 TYR 272 HB3 -0.64 -0.06 0.34 -0.04 2.98 2.58 1gofA1 TYR 272 HD2 -0.55 0.07 0.10 -0.04 7.15 6.73 1gofA1 TYR 272 HE2 -1.05 -0.03 0.04 -0.04 6.85 5.77 1gofA1 GLN 273 H -0.02 0.03 -0.42 -0.55 8.47 7.53 1gofA1 GLN 273 HA -0.07 0.07 0.46 -0.75 4.36 4.07 1gofA1 GLN 273 HB2 -0.09 0.27 -0.08 -0.04 2.15 2.20 1gofA1 GLN 273 HB3 -0.09 0.05 -0.37 -0.04 2.02 1.56 1gofA1 GLN 273 HG2 -0.03 -0.06 -0.57 -0.04 2.40 1.70 1gofA1 GLN 273 HG3 -0.09 0.01 -0.27 -0.04 2.39 2.00 1gofA1 GLN 273 HE21 -0.02 0.25 -0.27 -0.04 6.97 6.89 1gofA1 GLN 273 HE22 -0.05 -0.07 -0.19 -0.04 7.69 7.33 1gofA1 SER 274 H -0.03 0.22 0.29 -0.55 8.46 8.40 1gofA1 SER 274 HA 0.02 0.18 0.90 -0.75 4.49 4.84 1gofA1 SER 274 HB2 0.01 -0.12 0.17 -0.04 3.95 3.97 1gofA1 SER 274 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1gofA1 SER 275 H 0.05 0.29 0.25 -0.55 8.46 8.50 1gofA1 SER 275 HA 0.08 0.29 0.96 -0.75 4.49 5.07 1gofA1 SER 275 HB2 0.19 -0.01 -0.13 -0.04 3.95 3.95 1gofA1 SER 275 HB3 0.12 -0.03 -0.18 -0.04 3.93 3.79 1gofA1 ALA 276 H 0.22 0.60 0.28 -0.55 8.40 8.95 1gofA1 ALA 276 HA 0.10 0.23 0.98 -0.75 4.34 4.90 1gofA1 ALA 276 HB3 0.15 0.00 -0.15 -0.04 1.41 1.37 1gofA1 THR 277 H 0.12 0.20 0.15 -0.55 8.28 8.20 1gofA1 THR 277 HA 0.14 0.11 0.60 -0.75 4.39 4.49 1gofA1 THR 277 HB 0.11 0.07 0.12 -0.04 4.32 4.58 1gofA1 THR 277 HG23 0.11 0.07 -0.03 -0.04 1.22 1.33 1gofA1 MET 278 H 0.13 0.60 0.28 -0.55 8.47 8.93 1gofA1 MET 278 HA 0.15 0.20 0.70 -0.75 4.52 4.81 1gofA1 MET 278 HB2 0.10 -0.08 0.03 -0.04 2.15 2.16 1gofA1 MET 278 HB3 0.10 -0.15 0.07 -0.04 2.03 2.00 1gofA1 MET 278 HG2 0.11 0.10 -0.18 -0.04 2.63 2.62 1gofA1 MET 278 HG3 0.18 0.17 -0.20 -0.04 2.56 2.67 1gofA1 MET 278 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.11 1gofA1 SER 279 H 0.10 0.19 0.15 -0.55 8.46 8.36 1gofA1 SER 279 HA 0.08 0.45 0.22 -0.75 4.49 4.49 1gofA1 SER 279 HB2 0.01 -0.11 -0.15 -0.04 3.95 3.66 1gofA1 SER 279 HB3 0.03 0.27 0.05 -0.04 3.93 4.24 1gofA1 ASP 280 H 0.06 -0.01 -0.48 -0.55 8.40 7.43 1gofA1 ASP 280 HA 0.03 0.26 0.92 -0.75 4.63 5.08 1gofA1 ASP 280 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1gofA1 ASP 280 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.62 1gofA1 GLY 281 H 0.07 0.68 -0.13 -0.55 8.43 8.51 1gofA1 GLY 281 HA2 0.06 0.16 0.42 -0.51 4.01 4.15 1gofA1 GLY 281 HA3 0.03 0.04 0.62 -0.51 4.01 4.19 1gofA1 ARG 282 H 0.03 -0.06 -0.47 -0.55 8.46 7.41 1gofA1 ARG 282 HA -0.03 0.14 0.63 -0.75 4.34 4.33 1gofA1 ARG 282 HB2 0.05 -0.11 0.00 -0.04 1.90 1.80 1gofA1 ARG 282 HB3 0.01 0.13 0.11 -0.04 1.80 2.00 1gofA1 ARG 282 HG2 -0.12 -0.03 0.18 -0.04 1.67 1.65 1gofA1 ARG 282 HG3 -0.03 -0.01 -0.00 -0.04 1.67 1.59 1gofA1 ARG 282 HD2 -0.04 0.07 -0.16 -0.04 3.22 3.04 1gofA1 ARG 282 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1gofA1 VAL 283 H 0.04 0.43 0.31 -0.55 8.24 8.46 1gofA1 VAL 283 HA 0.18 0.25 0.76 -0.75 4.13 4.56 1gofA1 VAL 283 HB 0.12 -0.07 0.04 -0.04 2.12 2.16 1gofA1 VAL 283 HG13 0.23 0.01 -0.30 -0.04 0.97 0.87 1gofA1 VAL 283 HG23 0.16 0.02 -0.24 -0.04 0.95 0.84 1gofA1 PHE 284 H 0.32 0.62 0.23 -0.55 8.34 8.95 1gofA1 PHE 284 HA 0.20 0.28 0.99 -0.75 4.62 5.34 1gofA1 PHE 284 HB2 0.12 -0.05 -0.04 -0.04 3.15 3.14 1gofA1 PHE 284 HB3 0.11 0.05 0.08 -0.04 3.06 3.26 1gofA1 PHE 284 HD2 0.07 -0.04 -0.20 -0.04 7.28 7.07 1gofA1 PHE 284 HE2 -0.13 -0.02 -0.14 -0.04 7.38 7.05 1gofA1 PHE 284 HZ -0.32 -0.01 -0.08 -0.04 7.32 6.87 1gofA1 THR 285 H -0.39 0.58 0.41 -0.55 8.28 8.33 1gofA1 THR 285 HA -0.15 0.25 0.88 -0.75 4.39 4.62 1gofA1 THR 285 HB 0.11 -0.09 -0.24 -0.04 4.32 4.06 1gofA1 THR 285 HG23 -0.17 0.01 -0.17 -0.04 1.22 0.85 1gofA1 ILE 286 H -0.22 0.48 0.25 -0.55 8.25 8.21 1gofA1 ILE 286 HA -0.26 0.22 0.41 -0.75 4.18 3.79 1gofA1 ILE 286 HB -0.56 0.00 -0.27 -0.04 1.89 1.02 1gofA1 ILE 286 HG12 -0.14 -0.03 -0.07 -0.04 1.49 1.21 1gofA1 ILE 286 HG13 -0.15 0.06 -0.10 -0.04 1.21 0.97 1gofA1 ILE 286 HG23 -0.22 -0.00 -0.19 -0.04 0.93 0.48 1gofA1 ILE 286 HD13 -0.30 -0.04 -0.27 -0.04 0.88 0.23 1gofA1 GLY 287 H -0.14 0.57 0.20 -0.55 8.43 8.52 1gofA1 GLY 287 HA2 -0.12 -0.08 0.36 -0.51 4.01 3.67 1gofA1 GLY 287 HA3 -0.11 0.21 0.66 -0.51 4.01 4.26 1gofA1 GLY 288 H -0.11 0.14 0.04 -0.55 8.43 7.95 1gofA1 GLY 288 HA2 -0.08 0.08 0.10 -0.51 4.01 3.60 1gofA1 GLY 288 HA3 -0.10 0.07 0.53 -0.51 4.01 4.01 1gofA1 SER 289 H -0.13 0.05 0.09 -0.55 8.46 7.92 1gofA1 SER 289 HA -0.19 0.43 0.88 -0.75 4.49 4.86 1gofA1 SER 289 HB2 -0.10 0.15 0.03 -0.04 3.95 3.99 1gofA1 SER 289 HB3 -0.07 -0.13 0.12 -0.04 3.93 3.81 1gofA1 TRP 290 H -0.05 0.31 -0.13 -0.55 7.97 7.55 1gofA1 TRP 290 HA -0.58 0.05 0.54 -0.75 4.62 3.87 1gofA1 TRP 290 HB2 -1.01 0.01 0.02 -0.04 3.23 2.21 1gofA1 TRP 290 HB3 -0.62 -0.09 -0.24 -0.04 3.23 2.23 1gofA1 TRP 290 HD1 -0.95 0.00 0.03 -0.04 7.22 6.26 1gofA1 TRP 290 HE1 -0.06 -0.03 -0.00 -0.04 10.20 10.06 1gofA1 TRP 290 HE3 -0.21 0.01 -0.26 -0.04 7.59 7.08 1gofA1 TRP 290 HZ2 0.09 -0.04 -0.04 -0.04 7.44 7.41 1gofA1 TRP 290 HZ3 0.10 0.01 -0.35 -0.04 7.13 6.84 1gofA1 TRP 290 HH2 0.39 -0.05 -0.09 -0.04 7.19 7.40 1gofA1 SER 291 H 0.02 0.25 -0.13 -0.55 8.46 8.06 1gofA1 SER 291 HA -0.27 0.11 0.68 -0.75 4.49 4.26 1gofA1 SER 291 HB2 -0.04 -0.08 0.06 -0.04 3.95 3.85 1gofA1 SER 291 HB3 -0.04 -0.01 -0.22 -0.04 3.93 3.62 1gofA1 GLY 292 H -0.06 0.10 0.06 -0.55 8.43 7.98 1gofA1 GLY 292 HA2 0.00 -0.07 0.29 -0.51 4.01 3.72 1gofA1 GLY 292 HA3 -0.02 0.20 0.26 -0.51 4.01 3.94 1gofA1 GLY 293 H -0.06 0.04 -0.50 -0.55 8.43 7.37 1gofA1 GLY 293 HA2 0.04 -0.05 0.22 -0.51 4.01 3.71 1gofA1 GLY 293 HA3 0.24 0.16 0.56 -0.51 4.01 4.46 1gofA1 VAL 294 H 0.10 0.14 0.05 -0.55 8.24 7.98 1gofA1 VAL 294 HA -0.10 0.19 0.72 -0.75 4.13 4.18 1gofA1 VAL 294 HB 0.03 -0.03 0.16 -0.04 2.12 2.23 1gofA1 VAL 294 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.80 1gofA1 VAL 294 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1gofA1 PHE 295 H -0.36 0.46 0.07 -0.55 8.34 7.96 1gofA1 PHE 295 HA -0.01 0.04 0.40 -0.75 4.62 4.30 1gofA1 PHE 295 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 1gofA1 PHE 295 HB3 -0.01 0.10 -0.03 -0.04 3.06 3.07 1gofA1 PHE 295 HD2 -0.02 0.01 -0.41 -0.04 7.28 6.82 1gofA1 PHE 295 HE2 -0.03 0.09 -0.07 -0.04 7.38 7.33 1gofA1 PHE 295 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 1gofA1 GLU 296 H 0.21 0.13 0.09 -0.55 8.60 8.48 1gofA1 GLU 296 HA 0.00 0.05 0.48 -0.75 4.29 4.06 1gofA1 GLU 296 HB2 0.10 0.02 0.15 -0.04 2.09 2.32 1gofA1 GLU 296 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.92 1gofA1 GLU 296 HG2 0.03 0.04 -0.04 -0.04 2.34 2.32 1gofA1 GLU 296 HG3 0.06 -0.02 0.02 -0.04 2.34 2.35 1gofA1 LYS 297 H -0.09 0.14 0.14 -0.55 8.42 8.06 1gofA1 LYS 297 HA 0.02 0.11 0.69 -0.75 4.32 4.39 1gofA1 LYS 297 HB2 -0.17 -0.19 0.10 -0.04 1.87 1.56 1gofA1 LYS 297 HB3 -0.16 0.16 -0.03 -0.04 1.79 1.71 1gofA1 LYS 297 HG2 -0.65 -0.04 -0.38 -0.04 1.46 0.35 1gofA1 LYS 297 HG3 -0.51 0.10 -0.16 -0.04 1.46 0.85 1gofA1 LYS 297 HD2 -0.29 0.07 -0.29 -0.04 1.69 1.13 1gofA1 LYS 297 HD3 -0.35 0.09 -0.14 -0.04 1.68 1.23 1gofA1 LYS 297 HE2 -1.66 -0.18 -0.24 -0.04 2.99 0.88 1gofA1 LYS 297 HE3 -0.62 -0.25 -0.09 -0.04 2.99 1.99 1gofA1 ASN 298 H 0.05 0.15 0.06 -0.55 8.53 8.23 1gofA1 ASN 298 HA 0.02 -0.03 0.57 -0.75 4.76 4.56 1gofA1 ASN 298 HB2 0.07 -0.03 0.05 -0.04 2.88 2.93 1gofA1 ASN 298 HB3 0.09 0.22 0.08 -0.04 2.79 3.14 1gofA1 ASN 298 HD21 0.08 -0.09 -0.01 -0.04 7.03 6.97 1gofA1 ASN 298 HD22 0.08 0.03 0.05 -0.04 7.74 7.85 1gofA1 GLY 299 H 0.07 0.57 0.31 -0.55 8.43 8.83 1gofA1 GLY 299 HA2 -0.34 0.32 0.64 -0.51 4.01 4.11 1gofA1 GLY 299 HA3 -0.05 -0.03 0.44 -0.51 4.01 3.86 1gofA1 GLU 300 H -0.30 0.57 0.44 -0.55 8.60 8.77 1gofA1 GLU 300 HA 0.15 0.07 0.65 -0.75 4.29 4.41 1gofA1 GLU 300 HB2 0.31 -0.04 -0.09 -0.04 2.09 2.23 1gofA1 GLU 300 HB3 0.08 0.01 0.02 -0.04 1.99 2.06 1gofA1 GLU 300 HG2 -0.13 0.12 -0.11 -0.04 2.34 2.18 1gofA1 GLU 300 HG3 0.11 -0.01 -0.18 -0.04 2.34 2.21 1gofA1 VAL 301 H 0.30 0.60 0.34 -0.55 8.24 8.93 1gofA1 VAL 301 HA 0.26 0.41 1.17 -0.75 4.13 5.21 1gofA1 VAL 301 HB 0.33 0.01 -0.13 -0.04 2.12 2.29 1gofA1 VAL 301 HG13 0.15 0.02 -0.00 -0.04 0.97 1.09 1gofA1 VAL 301 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 1gofA1 TYR 302 H -0.19 0.79 0.39 -0.55 8.29 8.73 1gofA1 TYR 302 HA -0.86 0.31 0.93 -0.75 4.56 4.18 1gofA1 TYR 302 HB2 -3.55 0.03 -0.06 -0.04 3.06 -0.56 1gofA1 TYR 302 HB3 -0.89 -0.05 0.14 -0.04 2.98 2.14 1gofA1 TYR 302 HD2 -0.75 0.00 -0.22 -0.04 7.15 6.13 1gofA1 TYR 302 HE2 -0.12 -0.01 -0.16 -0.04 6.85 6.53 1gofA1 SER 303 H -0.65 0.70 0.27 -0.55 8.46 8.23 1gofA1 SER 303 HA -0.36 0.21 0.99 -0.75 4.49 4.58 1gofA1 SER 303 HB2 -0.16 0.09 -0.02 -0.04 3.95 3.81 1gofA1 SER 303 HB3 -0.24 0.08 0.15 -0.04 3.93 3.88 1gofA1 PRO 304 HA -0.49 0.13 0.40 -0.51 4.44 3.98 1gofA1 PRO 304 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.18 1gofA1 PRO 304 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1gofA1 PRO 304 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 1gofA1 PRO 304 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1gofA1 PRO 304 HD2 -0.19 0.07 0.17 -0.04 3.68 3.68 1gofA1 PRO 304 HD3 -0.30 0.32 0.20 -0.04 3.65 3.82 1gofA1 SER 305 H -0.18 0.06 -0.23 -0.55 8.46 7.57 1gofA1 SER 305 HA -0.07 0.14 0.44 -0.75 4.49 4.25 1gofA1 SER 305 HB2 -0.05 0.04 0.04 -0.04 3.95 3.95 1gofA1 SER 305 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.88 1gofA1 SER 306 H -0.16 0.01 -0.12 -0.55 8.46 7.65 1gofA1 SER 306 HA -0.05 0.22 0.64 -0.75 4.49 4.55 1gofA1 SER 306 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 1gofA1 SER 306 HB3 -0.06 -0.04 0.01 -0.04 3.93 3.80 1gofA1 LYS 307 H -0.22 0.20 -0.45 -0.55 8.42 7.40 1gofA1 LYS 307 HA -0.14 0.02 0.28 -0.75 4.32 3.73 1gofA1 LYS 307 HB2 0.02 0.12 -0.07 -0.04 1.87 1.90 1gofA1 LYS 307 HB3 0.09 -0.04 0.16 -0.04 1.79 1.95 1gofA1 LYS 307 HG2 -0.05 0.13 -0.25 -0.04 1.46 1.26 1gofA1 LYS 307 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.30 1gofA1 LYS 307 HD2 0.16 -0.03 0.01 -0.04 1.69 1.78 1gofA1 LYS 307 HD3 0.08 -0.01 0.06 -0.04 1.68 1.76 1gofA1 LYS 307 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1gofA1 LYS 307 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 1gofA1 THR 308 H -0.23 0.12 -0.00 -0.55 8.28 7.62 1gofA1 THR 308 HA 0.09 0.24 0.87 -0.75 4.39 4.84 1gofA1 THR 308 HB 0.05 0.07 -0.09 -0.04 4.32 4.31 1gofA1 THR 308 HG23 0.02 0.06 -0.18 -0.04 1.22 1.08 1gofA1 TRP 309 H 0.29 0.28 0.15 -0.55 7.97 8.14 1gofA1 TRP 309 HA 0.16 0.17 0.71 -0.75 4.62 4.91 1gofA1 TRP 309 HB2 0.08 0.16 0.07 -0.04 3.23 3.50 1gofA1 TRP 309 HB3 0.07 -0.13 -0.13 -0.04 3.23 3.00 1gofA1 TRP 309 HD1 0.10 0.12 -0.60 -0.04 7.22 6.80 1gofA1 TRP 309 HE1 -0.11 0.10 -0.23 -0.04 10.20 9.93 1gofA1 TRP 309 HE3 0.08 -0.06 -0.37 -0.04 7.59 7.20 1gofA1 TRP 309 HZ2 -0.17 0.01 -0.22 -0.04 7.44 7.02 1gofA1 TRP 309 HZ3 0.03 0.13 -0.32 -0.04 7.13 6.93 1gofA1 TRP 309 HH2 0.01 -0.01 -0.27 -0.04 7.19 6.88 1gofA1 THR 310 H 0.29 0.52 0.30 -0.55 8.28 8.84 1gofA1 THR 310 HA 0.15 0.16 0.96 -0.75 4.39 4.91 1gofA1 THR 310 HB 0.11 -0.01 0.03 -0.04 4.32 4.41 1gofA1 THR 310 HG23 0.09 0.06 -0.05 -0.04 1.22 1.27 1gofA1 SER 311 H 0.12 0.12 0.16 -0.55 8.46 8.31 1gofA1 SER 311 HA 0.12 0.14 0.63 -0.75 4.49 4.62 1gofA1 SER 311 HB2 0.08 -0.00 0.10 -0.04 3.95 4.08 1gofA1 SER 311 HB3 0.08 -0.02 0.13 -0.04 3.93 4.08 1gofA1 LEU 312 H 0.11 0.83 0.13 -0.55 8.37 8.89 1gofA1 LEU 312 HA 0.13 0.16 0.74 -0.75 4.35 4.64 1gofA1 LEU 312 HB2 0.25 -0.06 0.01 -0.04 1.64 1.79 1gofA1 LEU 312 HB3 0.22 -0.04 -0.12 -0.04 1.64 1.66 1gofA1 LEU 312 HG 0.20 -0.02 -0.34 -0.04 1.64 1.44 1gofA1 LEU 312 HD13 0.37 -0.01 -0.12 -0.04 0.93 1.13 1gofA1 LEU 312 HD23 0.15 0.03 -0.16 -0.04 0.89 0.87 1gofA1 PRO 313 HA 0.09 0.05 0.40 -0.51 4.44 4.47 1gofA1 PRO 313 HB2 0.07 0.01 -0.01 -0.04 2.28 2.30 1gofA1 PRO 313 HB3 0.07 0.01 0.07 -0.04 2.02 2.12 1gofA1 PRO 313 HG2 0.07 0.02 0.07 -0.04 2.03 2.16 1gofA1 PRO 313 HG3 0.06 0.01 0.03 -0.04 2.03 2.09 1gofA1 PRO 313 HD2 0.09 0.18 0.14 -0.04 3.68 4.05 1gofA1 PRO 313 HD3 0.09 0.04 -0.38 -0.04 3.65 3.36 1gofA1 ASN 314 H 0.12 0.61 -0.18 -0.55 8.53 8.53 1gofA1 ASN 314 HA 0.11 0.06 0.57 -0.75 4.76 4.74 1gofA1 ASN 314 HB2 0.11 0.30 -0.18 -0.04 2.88 3.06 1gofA1 ASN 314 HB3 0.09 -0.08 0.07 -0.04 2.79 2.84 1gofA1 ASN 314 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.98 1gofA1 ASN 314 HD22 0.07 -0.00 -0.03 -0.04 7.74 7.73 1gofA1 ALA 315 H 0.20 0.54 -0.35 -0.55 8.40 8.24 1gofA1 ALA 315 HA 0.39 0.10 0.42 -0.75 4.34 4.50 1gofA1 ALA 315 HB3 0.42 0.01 0.21 -0.04 1.41 2.01 1gofA1 LYS 316 H 0.25 0.26 -0.14 -0.55 8.42 8.24 1gofA1 LYS 316 HA 0.15 0.06 0.27 -0.75 4.32 4.05 1gofA1 LYS 316 HB2 0.14 0.02 0.01 -0.04 1.87 2.00 1gofA1 LYS 316 HB3 0.11 -0.16 -0.13 -0.04 1.79 1.56 1gofA1 LYS 316 HG2 0.13 0.22 -0.05 -0.04 1.46 1.72 1gofA1 LYS 316 HG3 0.09 -0.02 0.00 -0.04 1.46 1.49 1gofA1 LYS 316 HD2 0.09 -0.12 0.00 -0.04 1.69 1.61 1gofA1 LYS 316 HD3 0.10 0.30 -0.01 -0.04 1.68 2.04 1gofA1 LYS 316 HE2 0.06 -0.04 0.01 -0.04 2.99 2.99 1gofA1 LYS 316 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 1gofA1 VAL 317 H 0.09 0.12 0.08 -0.55 8.24 7.98 1gofA1 VAL 317 HA 0.12 0.20 0.25 -0.75 4.13 3.95 1gofA1 VAL 317 HB -0.00 0.21 -0.04 -0.04 2.12 2.25 1gofA1 VAL 317 HG13 0.02 -0.05 -0.18 -0.04 0.97 0.72 1gofA1 VAL 317 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.85 1gofA1 ASN 318 H 0.07 0.02 -0.14 -0.55 8.53 7.94 1gofA1 ASN 318 HA 0.03 0.02 0.48 -0.75 4.76 4.53 1gofA1 ASN 318 HB2 0.04 -0.06 0.07 -0.04 2.88 2.90 1gofA1 ASN 318 HB3 0.05 0.05 0.01 -0.04 2.79 2.85 1gofA1 ASN 318 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1gofA1 ASN 318 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 1gofA1 PRO 319 HA 0.00 0.06 0.32 -0.51 4.44 4.31 1gofA1 PRO 319 HB2 -0.02 0.08 -0.22 -0.04 2.28 2.07 1gofA1 PRO 319 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.93 1gofA1 PRO 319 HG2 0.02 0.07 -0.10 -0.04 2.03 1.97 1gofA1 PRO 319 HG3 0.03 -0.02 -0.07 -0.04 2.03 1.93 1gofA1 PRO 319 HD2 0.13 0.40 -0.37 -0.04 3.68 3.80 1gofA1 PRO 319 HD3 0.07 -0.07 -0.15 -0.04 3.65 3.46 1gofA1 MET 320 H 0.06 0.43 -0.42 -0.55 8.47 8.00 1gofA1 MET 320 HA -0.05 0.25 0.73 -0.75 4.52 4.69 1gofA1 MET 320 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.09 1gofA1 MET 320 HB3 0.12 -0.04 -0.09 -0.04 2.03 1.97 1gofA1 MET 320 HG2 0.13 0.04 0.04 -0.04 2.63 2.80 1gofA1 MET 320 HG3 0.00 0.02 -0.23 -0.04 2.56 2.31 1gofA1 MET 320 HE3 -0.07 0.00 -0.09 -0.04 2.10 1.90 1gofA1 LEU 321 H -0.01 0.31 -0.18 -0.55 8.37 7.95 1gofA1 LEU 321 HA -0.05 0.20 0.45 -0.75 4.35 4.20 1gofA1 LEU 321 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 1gofA1 LEU 321 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1gofA1 LEU 321 HG 0.00 0.17 0.06 -0.04 1.64 1.83 1gofA1 LEU 321 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.79 1gofA1 LEU 321 HD23 -0.02 -0.03 -0.19 -0.04 0.89 0.60 1gofA1 THR 322 H -0.05 0.41 0.34 -0.55 8.28 8.43 1gofA1 THR 322 HA -0.07 0.10 0.62 -0.75 4.39 4.29 1gofA1 THR 322 HB -0.05 -0.05 0.18 -0.04 4.32 4.36 1gofA1 THR 322 HG23 -0.12 0.06 -0.02 -0.04 1.22 1.10 1gofA1 ALA 323 H -0.03 0.15 0.12 -0.55 8.40 8.10 1gofA1 ALA 323 HA -0.01 0.20 0.69 -0.75 4.34 4.47 1gofA1 ALA 323 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1gofA1 ASP 324 H 0.00 0.09 -0.46 -0.55 8.40 7.48 1gofA1 ASP 324 HA 0.03 0.12 0.38 -0.75 4.63 4.40 1gofA1 ASP 324 HB2 0.04 0.10 0.01 -0.04 2.71 2.81 1gofA1 ASP 324 HB3 0.05 -0.03 -0.02 -0.04 2.70 2.66 1gofA1 LYS 325 H 0.04 0.15 0.20 -0.55 8.42 8.25 1gofA1 LYS 325 HA 0.02 0.15 0.38 -0.75 4.32 4.12 1gofA1 LYS 325 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1gofA1 LYS 325 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 1gofA1 LYS 325 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1gofA1 LYS 325 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1gofA1 LYS 325 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1gofA1 LYS 325 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1gofA1 LYS 325 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1gofA1 LYS 325 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1gofA1 GLN 326 H 0.06 -0.00 -0.28 -0.55 8.47 7.70 1gofA1 GLN 326 HA 0.04 0.19 0.59 -0.75 4.36 4.43 1gofA1 GLN 326 HB2 0.11 -0.07 0.01 -0.04 2.15 2.17 1gofA1 GLN 326 HB3 0.13 0.01 0.09 -0.04 2.02 2.21 1gofA1 GLN 326 HG2 0.05 0.06 -0.02 -0.04 2.40 2.45 1gofA1 GLN 326 HG3 0.07 -0.04 -0.04 -0.04 2.39 2.34 1gofA1 GLN 326 HE21 0.15 0.03 -0.03 -0.04 6.97 7.07 1gofA1 GLN 326 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1gofA1 GLY 327 H 0.04 0.39 -0.53 -0.55 8.43 7.79 1gofA1 GLY 327 HA2 0.02 0.18 0.22 -0.51 4.01 3.92 1gofA1 GLY 327 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 1gofA1 LEU 328 H 0.03 0.21 0.14 -0.55 8.37 8.20 1gofA1 LEU 328 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 1gofA1 LEU 328 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 1gofA1 LEU 328 HB3 0.02 0.05 0.03 -0.04 1.64 1.69 1gofA1 LEU 328 HG -0.04 0.04 -0.10 -0.04 1.64 1.50 1gofA1 LEU 328 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1gofA1 LEU 328 HD23 0.01 0.01 -0.32 -0.04 0.89 0.55 1gofA1 TYR 329 H 0.14 0.19 -0.29 -0.55 8.29 7.77 1gofA1 TYR 329 HA -0.09 0.15 0.27 -0.75 4.56 4.14 1gofA1 TYR 329 HB2 -0.07 -0.01 0.06 -0.04 3.06 3.01 1gofA1 TYR 329 HB3 -0.05 0.05 -0.04 -0.04 2.98 2.89 1gofA1 TYR 329 HD2 -0.11 0.03 -0.05 -0.04 7.15 6.98 1gofA1 TYR 329 HE2 -0.27 0.09 0.04 -0.04 6.85 6.67 1gofA1 ARG 330 H 0.04 0.29 -0.39 -0.55 8.46 7.85 1gofA1 ARG 330 HA -0.20 0.25 0.98 -0.75 4.34 4.62 1gofA1 ARG 330 HB2 0.06 0.00 -0.03 -0.04 1.90 1.90 1gofA1 ARG 330 HB3 0.14 -0.01 -0.02 -0.04 1.80 1.87 1gofA1 ARG 330 HG2 0.10 -0.01 -0.10 -0.04 1.67 1.62 1gofA1 ARG 330 HG3 0.08 -0.12 0.00 -0.04 1.67 1.59 1gofA1 ARG 330 HD2 -0.55 0.05 0.02 -0.04 3.22 2.70 1gofA1 ARG 330 HD3 -0.55 0.07 -0.32 -0.04 3.22 2.38 1gofA1 SER 331 H 0.00 0.41 0.05 -0.55 8.46 8.38 1gofA1 SER 331 HA -0.00 0.05 0.46 -0.75 4.49 4.24 1gofA1 SER 331 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 1gofA1 SER 331 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1gofA1 ASP 332 H -0.06 0.21 -0.31 -0.55 8.40 7.68 1gofA1 ASP 332 HA -0.07 0.25 0.71 -0.75 4.63 4.77 1gofA1 ASP 332 HB2 -0.08 0.02 0.17 -0.04 2.71 2.78 1gofA1 ASP 332 HB3 -0.06 -0.02 0.00 -0.04 2.70 2.58 1gofA1 ASN 333 H -0.06 0.41 -0.20 -0.55 8.53 8.13 1gofA1 ASN 333 HA -0.17 0.10 0.64 -0.75 4.76 4.59 1gofA1 ASN 333 HB2 -0.03 0.11 0.15 -0.04 2.88 3.08 1gofA1 ASN 333 HB3 -0.66 0.06 0.08 -0.04 2.79 2.23 1gofA1 ASN 333 HD21 -0.21 0.32 0.10 -0.04 7.03 7.20 1gofA1 ASN 333 HD22 -0.13 -0.29 -0.18 -0.04 7.74 7.10 1gofA1 HIS 334 H -0.24 0.67 0.34 -0.55 8.41 8.64 1gofA1 HIS 334 HA -0.02 0.04 0.32 -0.75 4.63 4.22 1gofA1 HIS 334 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 1gofA1 HIS 334 HB3 0.02 0.09 0.21 -0.04 3.20 3.48 1gofA1 HIS 334 HD2 0.05 -0.09 0.05 -0.04 6.97 6.92 1gofA1 HIS 334 HE1 -1.22 -0.09 0.10 -0.04 7.75 6.50 1gofA1 ALA 335 H 0.01 -0.04 -0.10 -0.55 8.40 7.72 1gofA1 ALA 335 HA -0.11 0.16 0.48 -0.75 4.34 4.12 1gofA1 ALA 335 HB3 -0.04 -0.01 -0.00 -0.04 1.41 1.32 1gofA1 TRP 336 H -0.06 0.66 0.14 -0.55 7.97 8.16 1gofA1 TRP 336 HA -0.16 0.15 0.58 -0.75 4.62 4.43 1gofA1 TRP 336 HB2 -0.01 -0.25 0.12 -0.04 3.23 3.05 1gofA1 TRP 336 HB3 0.06 0.02 -0.01 -0.04 3.23 3.26 1gofA1 TRP 336 HD1 -0.08 0.15 -0.27 -0.04 7.22 6.97 1gofA1 TRP 336 HE1 -0.09 0.04 -0.05 -0.04 10.20 10.05 1gofA1 TRP 336 HE3 0.01 -0.08 -0.46 -0.04 7.59 7.03 1gofA1 TRP 336 HZ2 -0.09 0.15 -0.03 -0.04 7.44 7.43 1gofA1 TRP 336 HZ3 -0.03 0.02 -0.16 -0.04 7.13 6.92 1gofA1 TRP 336 HH2 -0.04 0.02 -0.13 -0.04 7.19 7.00 1gofA1 LEU 337 H -0.06 0.35 -0.03 -0.55 8.37 8.08 1gofA1 LEU 337 HA 0.04 0.29 0.83 -0.75 4.35 4.76 1gofA1 LEU 337 HB2 -0.00 0.02 -0.11 -0.04 1.64 1.51 1gofA1 LEU 337 HB3 0.10 -0.05 -0.16 -0.04 1.64 1.48 1gofA1 LEU 337 HG 0.02 0.02 -0.28 -0.04 1.64 1.37 1gofA1 LEU 337 HD13 0.13 -0.03 -0.31 -0.04 0.93 0.68 1gofA1 LEU 337 HD23 0.06 0.00 -0.25 -0.04 0.89 0.66 1gofA1 PHE 338 H 0.24 0.47 0.27 -0.55 8.34 8.76 1gofA1 PHE 338 HA 0.14 0.26 0.96 -0.75 4.62 5.22 1gofA1 PHE 338 HB2 0.11 -0.13 0.05 -0.04 3.15 3.14 1gofA1 PHE 338 HB3 0.13 0.13 -0.00 -0.04 3.06 3.28 1gofA1 PHE 338 HD2 0.12 0.07 -0.08 -0.04 7.28 7.35 1gofA1 PHE 338 HE2 0.07 -0.06 -0.13 -0.04 7.38 7.22 1gofA1 PHE 338 HZ -0.06 -0.11 -0.45 -0.04 7.32 6.66 1gofA1 GLY 339 H 0.25 0.24 0.18 -0.55 8.43 8.56 1gofA1 GLY 339 HA2 0.26 -0.02 0.56 -0.51 4.01 4.30 1gofA1 GLY 339 HA3 0.24 0.30 0.48 -0.51 4.01 4.52 1gofA1 TRP 340 H 0.36 0.55 0.32 -0.55 7.97 8.65 1gofA1 TRP 340 HA 0.16 0.36 0.71 -0.75 4.62 5.10 1gofA1 TRP 340 HB2 0.27 0.14 -0.25 -0.04 3.23 3.36 1gofA1 TRP 340 HB3 0.35 -0.06 -0.08 -0.04 3.23 3.41 1gofA1 TRP 340 HD1 0.20 -0.05 -0.01 -0.04 7.22 7.32 1gofA1 TRP 340 HE1 0.09 0.78 0.08 -0.04 10.20 11.11 1gofA1 TRP 340 HE3 0.12 0.31 0.15 -0.04 7.59 8.13 1gofA1 TRP 340 HZ2 0.01 0.10 -0.12 -0.04 7.44 7.40 1gofA1 TRP 340 HZ3 0.04 0.01 0.12 -0.04 7.13 7.27 1gofA1 TRP 340 HH2 -0.01 0.13 0.06 -0.04 7.19 7.32 1gofA1 LYS 341 H -1.04 0.23 0.10 -0.55 8.42 7.16 1gofA1 LYS 341 HA -0.24 -0.10 0.38 -0.75 4.32 3.60 1gofA1 LYS 341 HB2 -0.29 0.07 0.11 -0.04 1.87 1.72 1gofA1 LYS 341 HB3 -0.24 -0.02 0.06 -0.04 1.79 1.55 1gofA1 LYS 341 HG2 -0.62 -0.13 0.01 -0.04 1.46 0.69 1gofA1 LYS 341 HG3 -1.72 0.08 0.05 -0.04 1.46 -0.17 1gofA1 LYS 341 HD2 -0.32 0.14 -0.00 -0.04 1.69 1.47 1gofA1 LYS 341 HD3 -0.26 -0.05 0.00 -0.04 1.68 1.33 1gofA1 LYS 341 HE2 -0.50 -0.14 -0.02 -0.04 2.99 2.29 1gofA1 LYS 341 HE3 -0.97 0.14 -0.04 -0.04 2.99 2.08 1gofA1 LYS 342 H -0.08 0.08 0.22 -0.55 8.42 8.08 1gofA1 LYS 342 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1gofA1 LYS 342 HB2 -0.00 0.15 -0.31 -0.04 1.87 1.67 1gofA1 LYS 342 HB3 0.02 0.01 0.22 -0.04 1.79 2.00 1gofA1 LYS 342 HG2 -0.03 0.02 0.04 -0.04 1.46 1.46 1gofA1 LYS 342 HG3 -0.07 -0.07 0.00 -0.04 1.46 1.28 1gofA1 LYS 342 HD2 -0.03 0.05 -0.06 -0.04 1.69 1.61 1gofA1 LYS 342 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1gofA1 LYS 342 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1gofA1 LYS 342 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1gofA1 GLY 343 H 0.04 0.09 -0.02 -0.55 8.43 8.00 1gofA1 GLY 343 HA2 0.07 -0.11 0.32 -0.51 4.01 3.79 1gofA1 GLY 343 HA3 0.07 0.04 0.42 -0.51 4.01 4.03 1gofA1 SER 344 H 0.11 0.35 -0.49 -0.55 8.46 7.89 1gofA1 SER 344 HA 0.02 0.16 0.68 -0.75 4.49 4.60 1gofA1 SER 344 HB2 0.20 0.02 0.03 -0.04 3.95 4.15 1gofA1 SER 344 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 1gofA1 VAL 345 H 0.07 0.60 0.32 -0.55 8.24 8.68 1gofA1 VAL 345 HA 0.22 0.25 0.80 -0.75 4.13 4.65 1gofA1 VAL 345 HB -0.25 -0.08 -0.00 -0.04 2.12 1.74 1gofA1 VAL 345 HG13 0.15 0.02 -0.28 -0.04 0.97 0.81 1gofA1 VAL 345 HG23 -0.12 0.00 -0.32 -0.04 0.95 0.47 1gofA1 PHE 346 H 0.34 0.75 0.27 -0.55 8.34 9.15 1gofA1 PHE 346 HA -0.42 0.14 0.99 -0.75 4.62 4.58 1gofA1 PHE 346 HB2 -0.53 -0.06 0.03 -0.04 3.15 2.55 1gofA1 PHE 346 HB3 -0.14 0.03 0.08 -0.04 3.06 3.00 1gofA1 PHE 346 HD2 -1.36 -0.05 -0.13 -0.04 7.28 5.69 1gofA1 PHE 346 HE2 -0.56 -0.01 -0.14 -0.04 7.38 6.63 1gofA1 PHE 346 HZ -0.29 0.04 -0.12 -0.04 7.32 6.91 1gofA1 GLN 347 H -0.87 0.73 0.26 -0.55 8.47 8.04 1gofA1 GLN 347 HA -0.11 0.28 0.78 -0.75 4.36 4.56 1gofA1 GLN 347 HB2 0.08 -0.04 -0.14 -0.04 2.15 2.00 1gofA1 GLN 347 HB3 -0.11 -0.04 0.14 -0.04 2.02 1.96 1gofA1 GLN 347 HG2 -0.13 0.09 -0.01 -0.04 2.40 2.31 1gofA1 GLN 347 HG3 0.00 -0.05 -0.08 -0.04 2.39 2.22 1gofA1 GLN 347 HE21 -0.21 0.18 -0.06 -0.04 6.97 6.84 1gofA1 GLN 347 HE22 -0.27 0.10 -0.19 -0.04 7.69 7.29 1gofA1 ALA 348 H 0.06 0.68 0.20 -0.55 8.40 8.80 1gofA1 ALA 348 HA -0.25 0.04 0.48 -0.75 4.34 3.85 1gofA1 ALA 348 HB3 0.53 -0.00 -0.03 -0.04 1.41 1.86 1gofA1 GLY 349 H -0.25 0.22 -0.05 -0.55 8.43 7.80 1gofA1 GLY 349 HA2 -0.58 0.33 0.09 -0.51 4.01 3.34 1gofA1 GLY 349 HA3 -1.43 0.17 0.37 -0.51 4.01 2.61 1gofA1 PRO 350 HA -2.05 0.18 0.28 -0.51 4.44 2.34 1gofA1 PRO 350 HB2 -0.31 -0.22 -0.42 -0.04 2.28 1.29 1gofA1 PRO 350 HB3 -0.35 0.26 -0.18 -0.04 2.02 1.71 1gofA1 PRO 350 HG2 -0.27 -0.02 -0.00 -0.04 2.03 1.70 1gofA1 PRO 350 HG3 -0.15 0.06 0.05 -0.04 2.03 1.95 1gofA1 PRO 350 HD2 -0.39 0.09 0.39 -0.04 3.68 3.74 1gofA1 PRO 350 HD3 -0.69 0.30 0.17 -0.04 3.65 3.38 1gofA1 SER 351 H -0.39 0.24 -0.13 -0.55 8.46 7.63 1gofA1 SER 351 HA -0.18 -0.14 0.46 -0.75 4.49 3.88 1gofA1 SER 351 HB2 -0.13 -0.11 -0.10 -0.04 3.95 3.57 1gofA1 SER 351 HB3 -0.15 0.12 -0.31 -0.04 3.93 3.55 1gofA1 THR 352 H -0.12 -0.02 0.12 -0.55 8.28 7.71 1gofA1 THR 352 HA -0.12 0.18 0.31 -0.75 4.39 4.01 1gofA1 THR 352 HB -0.06 -0.12 0.09 -0.04 4.32 4.19 1gofA1 THR 352 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.06 1gofA1 ALA 353 H -0.10 -0.02 -0.20 -0.55 8.40 7.53 1gofA1 ALA 353 HA -0.07 0.05 0.50 -0.75 4.34 4.07 1gofA1 ALA 353 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1gofA1 MET 354 H -0.10 0.64 0.29 -0.55 8.47 8.75 1gofA1 MET 354 HA -0.32 0.24 0.67 -0.75 4.52 4.36 1gofA1 MET 354 HB2 -0.08 0.01 -0.17 -0.04 2.15 1.86 1gofA1 MET 354 HB3 -0.39 -0.01 -0.00 -0.04 2.03 1.58 1gofA1 MET 354 HG2 -0.18 0.14 -0.25 -0.04 2.63 2.30 1gofA1 MET 354 HG3 -0.11 0.00 -0.24 -0.04 2.56 2.17 1gofA1 MET 354 HE3 0.06 -0.00 -0.35 -0.04 2.10 1.77 1gofA1 ASN 355 H -0.55 0.55 0.29 -0.55 8.53 8.27 1gofA1 ASN 355 HA -0.19 0.06 0.90 -0.75 4.76 4.78 1gofA1 ASN 355 HB2 -0.23 -0.01 -0.14 -0.04 2.88 2.46 1gofA1 ASN 355 HB3 -0.41 -0.00 -0.13 -0.04 2.79 2.21 1gofA1 ASN 355 HD21 -0.08 0.22 -0.51 -0.04 7.03 6.62 1gofA1 ASN 355 HD22 -0.12 0.05 -0.44 -0.04 7.74 7.19 1gofA1 TRP 356 H 0.02 0.79 0.33 -0.55 7.97 8.55 1gofA1 TRP 356 HA -0.04 0.20 0.86 -0.75 4.62 4.88 1gofA1 TRP 356 HB2 -0.01 0.03 0.14 -0.04 3.23 3.35 1gofA1 TRP 356 HB3 -0.41 -0.02 -0.02 -0.04 3.23 2.74 1gofA1 TRP 356 HD1 0.10 0.15 -0.29 -0.04 7.22 7.14 1gofA1 TRP 356 HE1 0.10 0.72 0.01 -0.04 10.20 10.99 1gofA1 TRP 356 HE3 0.02 0.07 -0.07 -0.04 7.59 7.56 1gofA1 TRP 356 HZ2 -0.17 0.05 -0.11 -0.04 7.44 7.17 1gofA1 TRP 356 HZ3 0.22 -0.00 -0.14 -0.04 7.13 7.17 1gofA1 TRP 356 HH2 -0.47 0.06 -0.16 -0.04 7.19 6.59 1gofA1 TYR 357 H 0.09 0.79 0.35 -0.55 8.29 8.97 1gofA1 TYR 357 HA 0.04 0.22 1.02 -0.75 4.56 5.09 1gofA1 TYR 357 HB2 -0.25 0.02 0.09 -0.04 3.06 2.88 1gofA1 TYR 357 HB3 -0.35 0.00 0.02 -0.04 2.98 2.61 1gofA1 TYR 357 HD2 0.09 0.05 -0.09 -0.04 7.15 7.15 1gofA1 TYR 357 HE2 0.05 0.04 -0.28 -0.04 6.85 6.62 1gofA1 TYR 358 H 0.29 0.62 0.28 -0.55 8.29 8.93 1gofA1 TYR 358 HA 0.08 0.17 0.82 -0.75 4.56 4.87 1gofA1 TYR 358 HB2 0.09 -0.04 -0.02 -0.04 3.06 3.04 1gofA1 TYR 358 HB3 0.06 -0.08 -0.03 -0.04 2.98 2.89 1gofA1 TYR 358 HD2 0.05 0.02 -0.27 -0.04 7.15 6.91 1gofA1 TYR 358 HE2 -0.00 0.02 -0.18 -0.04 6.85 6.64 1gofA1 THR 359 H 0.17 0.19 0.08 -0.55 8.28 8.16 1gofA1 THR 359 HA 0.19 0.18 0.75 -0.75 4.39 4.76 1gofA1 THR 359 HB 0.16 -0.03 0.05 -0.04 4.32 4.46 1gofA1 THR 359 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 1gofA1 SER 360 H 0.15 0.01 -0.07 -0.55 8.46 8.01 1gofA1 SER 360 HA 0.08 0.12 0.58 -0.75 4.49 4.51 1gofA1 SER 360 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1gofA1 SER 360 HB3 0.06 0.03 0.05 -0.04 3.93 4.04 1gofA1 GLY 361 H 0.06 0.09 0.14 -0.55 8.43 8.17 1gofA1 GLY 361 HA2 0.05 0.04 0.32 -0.51 4.01 3.90 1gofA1 GLY 361 HA3 0.05 -0.00 0.25 -0.51 4.01 3.79 1gofA1 SER 362 H 0.06 0.10 0.14 -0.55 8.46 8.22 1gofA1 SER 362 HA 0.09 0.23 0.56 -0.75 4.49 4.62 1gofA1 SER 362 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 1gofA1 SER 362 HB3 0.08 -0.06 0.24 -0.04 3.93 4.14 1gofA1 GLY 363 H 0.12 0.51 -0.62 -0.55 8.43 7.88 1gofA1 GLY 363 HA2 0.20 0.17 0.18 -0.51 4.01 4.05 1gofA1 GLY 363 HA3 0.21 0.01 0.41 -0.51 4.01 4.13 1gofA1 ASP 364 H 0.29 0.48 0.26 -0.55 8.40 8.89 1gofA1 ASP 364 HA 0.16 0.26 0.44 -0.75 4.63 4.73 1gofA1 ASP 364 HB2 0.09 0.04 -0.49 -0.04 2.71 2.30 1gofA1 ASP 364 HB3 0.15 -0.08 -0.14 -0.04 2.70 2.59 1gofA1 VAL 365 H 0.13 0.34 0.26 -0.55 8.24 8.42 1gofA1 VAL 365 HA -0.09 0.37 1.03 -0.75 4.13 4.69 1gofA1 VAL 365 HB -0.03 -0.01 -0.07 -0.04 2.12 1.96 1gofA1 VAL 365 HG13 0.07 0.01 0.04 -0.04 0.97 1.05 1gofA1 VAL 365 HG23 -0.53 0.03 -0.11 -0.04 0.95 0.29 1gofA1 LYS 366 H 0.05 0.68 0.35 -0.55 8.42 8.94 1gofA1 LYS 366 HA 0.10 0.10 0.86 -0.75 4.32 4.62 1gofA1 LYS 366 HB2 0.33 -0.04 -0.16 -0.04 1.87 1.96 1gofA1 LYS 366 HB3 0.41 -0.03 0.04 -0.04 1.79 2.17 1gofA1 LYS 366 HG2 0.15 0.05 0.09 -0.04 1.46 1.70 1gofA1 LYS 366 HG3 0.10 -0.04 0.08 -0.04 1.46 1.57 1gofA1 LYS 366 HD2 0.11 -0.09 0.01 -0.04 1.69 1.68 1gofA1 LYS 366 HD3 0.19 0.06 -0.01 -0.04 1.68 1.89 1gofA1 LYS 366 HE2 0.09 0.03 0.04 -0.04 2.99 3.11 1gofA1 LYS 366 HE3 0.05 -0.09 0.04 -0.04 2.99 2.94 1gofA1 SER 367 H 0.07 0.10 0.15 -0.55 8.46 8.24 1gofA1 SER 367 HA 0.01 0.17 0.64 -0.75 4.49 4.55 1gofA1 SER 367 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 1gofA1 SER 367 HB3 0.06 -0.03 0.16 -0.04 3.93 4.08 1gofA1 ALA 368 H 0.00 0.75 0.30 -0.55 8.40 8.90 1gofA1 ALA 368 HA 0.29 0.15 0.67 -0.75 4.34 4.70 1gofA1 ALA 368 HB3 -0.03 -0.01 -0.19 -0.04 1.41 1.13 1gofA1 GLY 369 H 0.04 -0.05 -0.06 -0.55 8.43 7.82 1gofA1 GLY 369 HA2 0.03 -0.06 0.26 -0.51 4.01 3.72 1gofA1 GLY 369 HA3 0.04 0.15 0.56 -0.51 4.01 4.25 1gofA1 LYS 370 H 0.01 0.10 0.15 -0.55 8.42 8.13 1gofA1 LYS 370 HA -0.04 0.25 1.02 -0.75 4.32 4.80 1gofA1 LYS 370 HB2 -0.01 -0.08 -0.02 -0.04 1.87 1.73 1gofA1 LYS 370 HB3 -0.03 0.14 -0.07 -0.04 1.79 1.79 1gofA1 LYS 370 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 1gofA1 LYS 370 HG3 -0.01 -0.12 -0.17 -0.04 1.46 1.13 1gofA1 LYS 370 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1gofA1 LYS 370 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.58 1gofA1 LYS 370 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1gofA1 LYS 370 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1gofA1 ARG 371 H -0.08 0.85 0.28 -0.55 8.46 8.96 1gofA1 ARG 371 HA -0.09 0.03 0.58 -0.75 4.34 4.11 1gofA1 ARG 371 HB2 -0.08 0.18 0.10 -0.04 1.90 2.06 1gofA1 ARG 371 HB3 -0.13 -0.03 0.17 -0.04 1.80 1.77 1gofA1 ARG 371 HG2 -0.66 -0.10 -0.20 -0.04 1.67 0.67 1gofA1 ARG 371 HG3 -0.21 -0.03 -0.01 -0.04 1.67 1.38 1gofA1 ARG 371 HD2 0.13 -0.10 -0.13 -0.04 3.22 3.08 1gofA1 ARG 371 HD3 0.15 0.20 -0.03 -0.04 3.22 3.49 1gofA1 GLN 372 H -0.07 0.31 0.23 -0.55 8.47 8.39 1gofA1 GLN 372 HA 0.04 0.08 0.61 -0.75 4.36 4.33 1gofA1 GLN 372 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.07 1gofA1 GLN 372 HB3 0.00 -0.00 -0.40 -0.04 2.02 1.58 1gofA1 GLN 372 HG2 0.02 0.14 -0.06 -0.04 2.40 2.47 1gofA1 GLN 372 HG3 0.05 0.00 -0.36 -0.04 2.39 2.04 1gofA1 GLN 372 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.86 1gofA1 GLN 372 HE22 0.04 0.03 -0.04 -0.04 7.69 7.67 1gofA1 SER 373 H 0.12 0.55 0.25 -0.55 8.46 8.83 1gofA1 SER 373 HA 0.14 0.22 0.51 -0.75 4.49 4.61 1gofA1 SER 373 HB2 0.24 -0.16 0.19 -0.04 3.95 4.18 1gofA1 SER 373 HB3 0.47 0.21 -0.51 -0.04 3.93 4.06 1gofA1 ASN 374 H 0.07 0.17 0.21 -0.55 8.53 8.43 1gofA1 ASN 374 HA 0.02 0.10 0.45 -0.75 4.76 4.58 1gofA1 ASN 374 HB2 -0.00 0.03 0.15 -0.04 2.88 3.02 1gofA1 ASN 374 HB3 0.02 0.02 0.16 -0.04 2.79 2.95 1gofA1 ASN 374 HD21 0.02 0.05 0.06 -0.04 7.03 7.11 1gofA1 ASN 374 HD22 0.01 0.00 0.07 -0.04 7.74 7.79 1gofA1 ARG 375 H -0.02 0.01 -0.48 -0.55 8.46 7.42 1gofA1 ARG 375 HA -0.09 0.15 0.66 -0.75 4.34 4.31 1gofA1 ARG 375 HB2 -0.27 0.03 -0.11 -0.04 1.90 1.51 1gofA1 ARG 375 HB3 -0.24 0.01 0.08 -0.04 1.80 1.61 1gofA1 ARG 375 HG2 -0.25 0.02 -0.10 -0.04 1.67 1.30 1gofA1 ARG 375 HG3 -0.32 -0.12 -0.05 -0.04 1.67 1.14 1gofA1 ARG 375 HD2 -1.91 0.01 -0.07 -0.04 3.22 1.22 1gofA1 ARG 375 HD3 -0.61 0.01 -0.04 -0.04 3.22 2.54 1gofA1 GLY 376 H 0.03 0.43 -0.23 -0.55 8.43 8.11 1gofA1 GLY 376 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 1gofA1 GLY 376 HA3 0.01 0.23 0.82 -0.51 4.01 4.56 1gofA1 VAL 377 H 0.02 0.09 0.13 -0.55 8.24 7.94 1gofA1 VAL 377 HA 0.02 0.09 0.60 -0.75 4.13 4.09 1gofA1 VAL 377 HB 0.01 -0.05 0.11 -0.04 2.12 2.14 1gofA1 VAL 377 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.86 1gofA1 VAL 377 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1gofA1 ALA 378 H -0.01 0.69 0.30 -0.55 8.40 8.84 1gofA1 ALA 378 HA 0.13 0.03 0.42 -0.75 4.34 4.15 1gofA1 ALA 378 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.26 1gofA1 PRO 379 HA -0.00 -0.02 0.47 -0.51 4.44 4.38 1gofA1 PRO 379 HB2 0.01 0.10 -0.01 -0.04 2.28 2.33 1gofA1 PRO 379 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 1gofA1 PRO 379 HG2 0.05 0.11 -0.11 -0.04 2.03 2.04 1gofA1 PRO 379 HG3 0.04 -0.02 0.02 -0.04 2.03 2.03 1gofA1 PRO 379 HD2 0.12 0.04 0.13 -0.04 3.68 3.93 1gofA1 PRO 379 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 1gofA1 ASP 380 H -0.03 -0.03 0.16 -0.55 8.40 7.95 1gofA1 ASP 380 HA -0.12 0.19 0.40 -0.75 4.63 4.35 1gofA1 ASP 380 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.74 1gofA1 ASP 380 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.62 1gofA1 ALA 381 H -0.17 0.49 0.01 -0.55 8.40 8.18 1gofA1 ALA 381 HA 0.04 0.09 0.48 -0.75 4.34 4.19 1gofA1 ALA 381 HB3 0.20 0.11 -0.06 -0.04 1.41 1.62 1gofA1 MET 382 H -0.02 0.37 -0.13 -0.55 8.47 8.15 1gofA1 MET 382 HA 0.01 0.07 0.46 -0.75 4.52 4.30 1gofA1 MET 382 HB2 0.00 -0.05 -0.03 -0.04 2.15 2.03 1gofA1 MET 382 HB3 -0.01 0.12 -0.24 -0.04 2.03 1.86 1gofA1 MET 382 HG2 0.14 -0.19 -0.08 -0.04 2.63 2.46 1gofA1 MET 382 HG3 -0.15 0.05 -0.18 -0.04 2.56 2.24 1gofA1 MET 382 HE3 0.02 -0.03 0.01 -0.04 2.10 2.06 1gofA1 CYS 383 H 0.11 0.24 0.26 -0.55 8.50 8.56 1gofA1 CYS 383 HA -0.00 0.17 0.42 -0.75 4.58 4.42 1gofA1 CYS 383 HB2 -0.17 0.09 -0.01 -0.04 2.97 2.84 1gofA1 CYS 383 HB3 0.06 -0.17 0.27 -0.04 2.97 3.09 1gofA1 GLY 384 H 0.28 0.41 -0.31 -0.55 8.43 8.26 1gofA1 GLY 384 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 1gofA1 GLY 384 HA3 0.21 0.19 0.02 -0.51 4.01 3.92 1gofA1 ASN 385 H -0.69 0.47 0.23 -0.55 8.53 7.98 1gofA1 ASN 385 HA -0.68 0.30 0.97 -0.75 4.76 4.60 1gofA1 ASN 385 HB2 -1.48 -0.07 -0.05 -0.04 2.88 1.25 1gofA1 ASN 385 HB3 -0.56 -0.02 -0.07 -0.04 2.79 2.10 1gofA1 ASN 385 HD21 -0.70 0.40 -0.14 -0.04 7.03 6.55 1gofA1 ASN 385 HD22 -0.61 -0.02 -0.81 -0.04 7.74 6.25 1gofA1 ALA 386 H -0.57 0.32 0.18 -0.55 8.40 7.78 1gofA1 ALA 386 HA -0.48 0.29 0.85 -0.75 4.34 4.24 1gofA1 ALA 386 HB3 -0.55 0.00 -0.09 -0.04 1.41 0.73 1gofA1 VAL 387 H 0.06 0.69 0.27 -0.55 8.24 8.70 1gofA1 VAL 387 HA 0.21 0.20 0.77 -0.75 4.13 4.56 1gofA1 VAL 387 HB 0.26 -0.02 0.07 -0.04 2.12 2.40 1gofA1 VAL 387 HG13 0.20 -0.02 -0.32 -0.04 0.97 0.79 1gofA1 VAL 387 HG23 0.18 0.01 -0.35 -0.04 0.95 0.75 1gofA1 MET 388 H 0.24 0.33 0.08 -0.55 8.47 8.57 1gofA1 MET 388 HA -0.18 0.24 0.81 -0.75 4.52 4.64 1gofA1 MET 388 HB2 -0.29 0.05 0.05 -0.04 2.15 1.92 1gofA1 MET 388 HB3 0.15 0.08 0.29 -0.04 2.03 2.51 1gofA1 MET 388 HG2 0.00 -0.18 -0.19 -0.04 2.63 2.22 1gofA1 MET 388 HG3 -0.24 0.09 -0.19 -0.04 2.56 2.18 1gofA1 MET 388 HE3 -0.46 0.01 -0.08 -0.04 2.10 1.53 1gofA1 TYR 389 H -0.09 0.32 0.20 -0.55 8.29 8.18 1gofA1 TYR 389 HA 0.07 0.07 0.63 -0.75 4.56 4.58 1gofA1 TYR 389 HB2 0.06 0.13 0.11 -0.04 3.06 3.32 1gofA1 TYR 389 HB3 0.07 -0.04 -0.04 -0.04 2.98 2.93 1gofA1 TYR 389 HD2 0.04 0.02 -0.06 -0.04 7.15 7.11 1gofA1 TYR 389 HE2 0.03 -0.02 -0.19 -0.04 6.85 6.63 1gofA1 ASP 390 H -0.37 0.34 -0.13 -0.55 8.40 7.69 1gofA1 ASP 390 HA 0.03 0.22 0.70 -0.75 4.63 4.83 1gofA1 ASP 390 HB2 0.04 0.16 -0.05 -0.04 2.71 2.82 1gofA1 ASP 390 HB3 -0.27 -0.03 0.14 -0.04 2.70 2.49 1gofA1 ALA 391 H 0.11 0.90 0.27 -0.55 8.40 9.14 1gofA1 ALA 391 HA 0.17 0.07 0.60 -0.75 4.34 4.42 1gofA1 ALA 391 HB3 0.29 0.02 0.07 -0.04 1.41 1.75 1gofA1 VAL 392 H 0.08 0.08 -0.11 -0.55 8.24 7.75 1gofA1 VAL 392 HA 0.07 0.07 0.56 -0.75 4.13 4.08 1gofA1 VAL 392 HB 0.04 -0.02 0.17 -0.04 2.12 2.27 1gofA1 VAL 392 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1gofA1 VAL 392 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 1gofA1 LYS 393 H 0.03 0.03 -0.10 -0.55 8.42 7.83 1gofA1 LYS 393 HA 0.07 0.19 0.72 -0.75 4.32 4.54 1gofA1 LYS 393 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1gofA1 LYS 393 HB3 0.00 0.03 0.15 -0.04 1.79 1.94 1gofA1 LYS 393 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 1gofA1 LYS 393 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 1gofA1 LYS 393 HD2 0.04 0.09 0.03 -0.04 1.69 1.80 1gofA1 LYS 393 HD3 0.03 -0.03 -0.13 -0.04 1.68 1.51 1gofA1 LYS 393 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1gofA1 LYS 393 HE3 0.03 0.01 0.00 -0.04 2.99 2.98 1gofA1 GLY 394 H 0.14 0.14 -0.53 -0.55 8.43 7.63 1gofA1 GLY 394 HA2 -0.12 0.05 0.26 -0.51 4.01 3.69 1gofA1 GLY 394 HA3 -0.11 0.11 0.49 -0.51 4.01 3.99 1gofA1 LYS 395 H -0.23 0.46 0.07 -0.55 8.42 8.16 1gofA1 LYS 395 HA -0.26 0.34 0.61 -0.75 4.32 4.25 1gofA1 LYS 395 HB2 -0.90 -0.17 0.12 -0.04 1.87 0.89 1gofA1 LYS 395 HB3 -0.60 0.02 -0.11 -0.04 1.79 1.06 1gofA1 LYS 395 HG2 -0.14 0.01 -0.25 -0.04 1.46 1.03 1gofA1 LYS 395 HG3 -0.15 -0.06 -0.03 -0.04 1.46 1.17 1gofA1 LYS 395 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.56 1gofA1 LYS 395 HD3 -0.07 0.11 -0.15 -0.04 1.68 1.52 1gofA1 LYS 395 HE2 -0.02 0.14 -0.05 -0.04 2.99 3.03 1gofA1 LYS 395 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1gofA1 ILE 396 H -0.22 0.71 0.45 -0.55 8.25 8.64 1gofA1 ILE 396 HA -0.19 0.21 0.95 -0.75 4.18 4.39 1gofA1 ILE 396 HB -0.23 -0.02 0.07 -0.04 1.89 1.66 1gofA1 ILE 396 HG12 -0.89 -0.00 -0.24 -0.04 1.49 0.31 1gofA1 ILE 396 HG13 -0.54 -0.03 -0.46 -0.04 1.21 0.14 1gofA1 ILE 396 HG23 -0.13 -0.01 -0.32 -0.04 0.93 0.43 1gofA1 ILE 396 HD13 -0.75 0.00 -0.14 -0.04 0.88 -0.05 1gofA1 LEU 397 H 0.19 0.68 0.39 -0.55 8.37 9.08 1gofA1 LEU 397 HA 0.09 0.27 1.03 -0.75 4.35 4.98 1gofA1 LEU 397 HB2 0.14 -0.06 0.05 -0.04 1.64 1.73 1gofA1 LEU 397 HB3 0.25 -0.02 0.17 -0.04 1.64 2.00 1gofA1 LEU 397 HG 0.32 0.07 -0.32 -0.04 1.64 1.67 1gofA1 LEU 397 HD13 -0.47 0.03 -0.07 -0.04 0.93 0.38 1gofA1 LEU 397 HD23 -0.31 -0.02 -0.12 -0.04 0.89 0.40 1gofA1 THR 398 H 0.06 0.62 0.39 -0.55 8.28 8.81 1gofA1 THR 398 HA -0.52 0.39 0.97 -0.75 4.39 4.47 1gofA1 THR 398 HB -0.46 0.09 0.00 -0.04 4.32 3.92 1gofA1 THR 398 HG23 0.04 -0.00 -0.23 -0.04 1.22 0.98 1gofA1 PHE 399 H -0.80 0.54 0.27 -0.55 8.34 7.80 1gofA1 PHE 399 HA -0.06 0.22 0.78 -0.75 4.62 4.80 1gofA1 PHE 399 HB2 -0.11 -0.00 -0.08 -0.04 3.15 2.92 1gofA1 PHE 399 HB3 -0.10 0.03 -0.05 -0.04 3.06 2.90 1gofA1 PHE 399 HD2 0.00 0.01 -0.49 -0.04 7.28 6.75 1gofA1 PHE 399 HE2 0.03 0.02 -0.28 -0.04 7.38 7.11 1gofA1 PHE 399 HZ -0.04 -0.01 -0.29 -0.04 7.32 6.94 1gofA1 GLY 400 H 0.05 0.49 0.15 -0.55 8.43 8.57 1gofA1 GLY 400 HA2 -0.04 0.19 0.51 -0.51 4.01 4.16 1gofA1 GLY 400 HA3 -0.04 0.06 0.59 -0.51 4.01 4.11 1gofA1 GLY 401 H 0.06 0.67 0.50 -0.55 8.43 9.11 1gofA1 GLY 401 HA2 0.00 -0.01 0.19 -0.51 4.01 3.69 1gofA1 GLY 401 HA3 0.11 0.15 0.45 -0.51 4.01 4.21 1gofA1 SER 402 H -0.04 0.57 0.08 -0.55 8.46 8.52 1gofA1 SER 402 HA -0.03 0.22 0.74 -0.75 4.49 4.66 1gofA1 SER 402 HB2 -0.06 -0.11 -0.30 -0.04 3.95 3.44 1gofA1 SER 402 HB3 -0.11 -0.04 -0.56 -0.04 3.93 3.18 1gofA1 PRO 403 HA -0.01 0.11 0.17 -0.51 4.44 4.19 1gofA1 PRO 403 HB2 -0.00 -0.05 -0.02 -0.04 2.28 2.17 1gofA1 PRO 403 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.05 1gofA1 PRO 403 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 1gofA1 PRO 403 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1gofA1 PRO 403 HD2 -0.02 0.11 0.12 -0.04 3.68 3.85 1gofA1 PRO 403 HD3 -0.01 0.23 0.19 -0.04 3.65 4.02 1gofA1 ASP 404 H -0.00 0.20 -0.24 -0.55 8.40 7.82 1gofA1 ASP 404 HA 0.06 0.05 0.92 -0.75 4.63 4.90 1gofA1 ASP 404 HB2 0.03 0.14 -0.18 -0.04 2.71 2.66 1gofA1 ASP 404 HB3 0.07 -0.09 -0.01 -0.04 2.70 2.63 1gofA1 TYR 405 H 0.21 0.01 0.10 -0.55 8.29 8.06 1gofA1 TYR 405 HA 0.09 0.13 0.29 -0.75 4.56 4.33 1gofA1 TYR 405 HB2 0.07 -0.05 0.12 -0.04 3.06 3.17 1gofA1 TYR 405 HB3 0.09 -0.04 0.07 -0.04 2.98 3.06 1gofA1 TYR 405 HD2 0.09 0.00 -0.10 -0.04 7.15 7.10 1gofA1 TYR 405 HE2 -0.04 0.01 0.03 -0.04 6.85 6.81 1gofA1 GLN 406 H 0.18 0.06 -0.10 -0.55 8.47 8.07 1gofA1 GLN 406 HA 0.10 0.25 0.85 -0.75 4.36 4.80 1gofA1 GLN 406 HB2 0.09 0.07 0.11 -0.04 2.15 2.38 1gofA1 GLN 406 HB3 0.20 0.01 -0.15 -0.04 2.02 2.03 1gofA1 GLN 406 HG2 0.13 -0.14 -0.04 -0.04 2.40 2.32 1gofA1 GLN 406 HG3 0.08 0.03 -0.21 -0.04 2.39 2.25 1gofA1 GLN 406 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 1gofA1 GLN 406 HE22 0.06 0.03 -0.01 -0.04 7.69 7.72 1gofA1 ASP 407 H 0.03 0.97 0.31 -0.55 8.40 9.16 1gofA1 ASP 407 HA 0.01 0.03 0.27 -0.75 4.63 4.19 1gofA1 ASP 407 HB2 0.04 0.14 -0.10 -0.04 2.71 2.75 1gofA1 ASP 407 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 1gofA1 SER 408 H -0.02 0.18 -0.16 -0.55 8.46 7.91 1gofA1 SER 408 HA -0.01 0.08 0.66 -0.75 4.49 4.46 1gofA1 SER 408 HB2 0.00 0.07 -0.44 -0.04 3.95 3.55 1gofA1 SER 408 HB3 -0.04 0.09 -0.20 -0.04 3.93 3.74 1gofA1 ASP 409 H -0.02 0.11 0.13 -0.55 8.40 8.07 1gofA1 ASP 409 HA -0.05 0.09 0.70 -0.75 4.63 4.62 1gofA1 ASP 409 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.74 1gofA1 ASP 409 HB3 -0.03 0.20 0.04 -0.04 2.70 2.87 1gofA1 ALA 410 H -0.08 0.65 0.27 -0.55 8.40 8.69 1gofA1 ALA 410 HA -0.08 0.18 0.30 -0.75 4.34 3.98 1gofA1 ALA 410 HB3 -0.12 0.01 -0.23 -0.04 1.41 1.03 1gofA1 THR 411 H -0.04 0.49 0.22 -0.55 8.28 8.40 1gofA1 THR 411 HA -0.03 0.22 1.01 -0.75 4.39 4.84 1gofA1 THR 411 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1gofA1 THR 411 HG23 0.01 0.05 -0.13 -0.04 1.22 1.11 1gofA1 THR 412 H -0.02 0.17 0.14 -0.55 8.28 8.02 1gofA1 THR 412 HA -0.11 0.17 0.65 -0.75 4.39 4.35 1gofA1 THR 412 HB -0.16 0.21 0.05 -0.04 4.32 4.38 1gofA1 THR 412 HG23 -0.10 -0.01 -0.29 -0.04 1.22 0.78 1gofA1 ASN 413 H 0.03 0.03 -0.13 -0.55 8.53 7.92 1gofA1 ASN 413 HA 0.13 0.02 0.25 -0.75 4.76 4.41 1gofA1 ASN 413 HB2 0.12 0.08 -0.07 -0.04 2.88 2.97 1gofA1 ASN 413 HB3 0.18 0.04 -0.15 -0.04 2.79 2.82 1gofA1 ASN 413 HD21 0.12 -0.01 -0.03 -0.04 7.03 7.07 1gofA1 ASN 413 HD22 0.15 0.13 -0.08 -0.04 7.74 7.90 1gofA1 ALA 414 H -1.13 0.24 0.24 -0.55 8.40 7.20 1gofA1 ALA 414 HA -0.10 0.44 0.90 -0.75 4.34 4.83 1gofA1 ALA 414 HB3 -0.19 0.00 0.04 -0.04 1.41 1.22 1gofA1 HIS 415 H -0.02 0.56 0.38 -0.55 8.41 8.78 1gofA1 HIS 415 HA -0.18 0.07 1.22 -0.75 4.63 4.99 1gofA1 HIS 415 HB2 0.03 -0.03 -0.12 -0.04 3.26 3.10 1gofA1 HIS 415 HB3 0.02 0.11 -0.03 -0.04 3.20 3.26 1gofA1 HIS 415 HD2 0.02 0.02 -0.34 -0.04 6.97 6.63 1gofA1 HIS 415 HE1 0.28 -0.05 -0.34 -0.04 7.75 7.60 1gofA1 ILE 416 H 0.08 0.56 0.26 -0.55 8.25 8.61 1gofA1 ILE 416 HA 0.07 0.32 1.01 -0.75 4.18 4.82 1gofA1 ILE 416 HB 0.07 -0.06 0.04 -0.04 1.89 1.90 1gofA1 ILE 416 HG12 0.10 0.02 -0.10 -0.04 1.49 1.46 1gofA1 ILE 416 HG13 -0.07 -0.10 -0.36 -0.04 1.21 0.64 1gofA1 ILE 416 HG23 0.10 0.00 -0.21 -0.04 0.93 0.79 1gofA1 ILE 416 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 1gofA1 ILE 417 H -0.01 0.77 0.44 -0.55 8.25 8.90 1gofA1 ILE 417 HA -0.01 0.26 1.04 -0.75 4.18 4.72 1gofA1 ILE 417 HB -0.11 -0.07 0.09 -0.04 1.89 1.77 1gofA1 ILE 417 HG12 0.06 0.01 -0.10 -0.04 1.49 1.41 1gofA1 ILE 417 HG13 0.08 -0.03 -0.22 -0.04 1.21 1.00 1gofA1 ILE 417 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 1gofA1 ILE 417 HD13 0.17 0.00 -0.08 -0.04 0.88 0.94 1gofA1 THR 418 H -0.07 0.62 0.26 -0.55 8.28 8.54 1gofA1 THR 418 HA -0.16 0.32 0.92 -0.75 4.39 4.70 1gofA1 THR 418 HB -0.03 -0.13 0.21 -0.04 4.32 4.33 1gofA1 THR 418 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 1gofA1 LEU 419 H -0.35 0.64 0.32 -0.55 8.37 8.44 1gofA1 LEU 419 HA -0.23 0.03 0.63 -0.75 4.35 4.02 1gofA1 LEU 419 HB2 -0.88 -0.02 0.12 -0.04 1.64 0.82 1gofA1 LEU 419 HB3 -0.64 0.03 -0.05 -0.04 1.64 0.94 1gofA1 LEU 419 HG -0.92 0.11 -0.01 -0.04 1.64 0.78 1gofA1 LEU 419 HD13 -1.66 -0.01 -0.06 -0.04 0.93 -0.84 1gofA1 LEU 419 HD23 -1.58 -0.02 -0.13 -0.04 0.89 -0.88 1gofA1 GLY 420 H 0.15 0.12 -0.00 -0.55 8.43 8.16 1gofA1 GLY 420 HA2 0.20 0.18 0.71 -0.51 4.01 4.59 1gofA1 GLY 420 HA3 0.13 -0.05 0.31 -0.51 4.01 3.89 1gofA1 GLU 421 H 0.07 0.09 0.11 -0.55 8.60 8.32 1gofA1 GLU 421 HA 0.06 0.08 0.53 -0.75 4.29 4.21 1gofA1 GLU 421 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 1gofA1 GLU 421 HB3 -0.08 0.10 0.04 -0.04 1.99 2.01 1gofA1 GLU 421 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1gofA1 GLU 421 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1gofA1 PRO 422 HA -2.84 0.08 0.41 -0.51 4.44 1.58 1gofA1 PRO 422 HB2 -0.21 0.01 -0.08 -0.04 2.28 1.96 1gofA1 PRO 422 HB3 -0.52 0.04 0.05 -0.04 2.02 1.54 1gofA1 PRO 422 HG2 -0.07 0.03 -0.00 -0.04 2.03 1.95 1gofA1 PRO 422 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1gofA1 PRO 422 HD2 -0.11 0.05 0.18 -0.04 3.68 3.76 1gofA1 PRO 422 HD3 -0.02 0.15 0.23 -0.04 3.65 3.96 1gofA1 GLY 423 H -2.67 0.16 0.10 -0.55 8.43 5.46 1gofA1 GLY 423 HA2 -0.17 -0.00 0.27 -0.51 4.01 3.60 1gofA1 GLY 423 HA3 -0.16 0.07 0.49 -0.51 4.01 3.90 1gofA1 THR 424 H -0.34 0.40 -0.36 -0.55 8.28 7.44 1gofA1 THR 424 HA 0.07 0.11 0.76 -0.75 4.39 4.58 1gofA1 THR 424 HB 0.06 -0.02 0.01 -0.04 4.32 4.34 1gofA1 THR 424 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1gofA1 SER 425 H 0.14 0.07 0.10 -0.55 8.46 8.22 1gofA1 SER 425 HA 0.24 0.21 0.61 -0.75 4.49 4.80 1gofA1 SER 425 HB2 0.10 -0.11 0.14 -0.04 3.95 4.03 1gofA1 SER 425 HB3 0.10 0.10 -0.02 -0.04 3.93 4.07 1gofA1 PRO 426 HA 0.04 0.03 0.48 -0.51 4.44 4.47 1gofA1 PRO 426 HB2 -0.09 0.03 -0.22 -0.04 2.28 1.96 1gofA1 PRO 426 HB3 -0.22 -0.03 -0.07 -0.04 2.02 1.65 1gofA1 PRO 426 HG2 0.05 0.05 -0.04 -0.04 2.03 2.05 1gofA1 PRO 426 HG3 -0.33 -0.02 -0.02 -0.04 2.03 1.62 1gofA1 PRO 426 HD2 0.16 0.32 0.31 -0.04 3.68 4.42 1gofA1 PRO 426 HD3 0.32 0.31 0.33 -0.04 3.65 4.57 1gofA1 ASN 427 H 0.00 0.27 0.29 -0.55 8.53 8.55 1gofA1 ASN 427 HA 0.04 0.06 0.62 -0.75 4.76 4.72 1gofA1 ASN 427 HB2 0.03 -0.00 0.12 -0.04 2.88 2.98 1gofA1 ASN 427 HB3 0.01 0.01 0.22 -0.04 2.79 3.00 1gofA1 ASN 427 HD21 0.04 -0.03 -0.18 -0.04 7.03 6.83 1gofA1 ASN 427 HD22 0.03 -0.02 -0.17 -0.04 7.74 7.53 1gofA1 THR 428 H 0.05 0.22 0.28 -0.55 8.28 8.28 1gofA1 THR 428 HA 0.06 0.35 1.14 -0.75 4.39 5.18 1gofA1 THR 428 HB 0.06 0.01 0.13 -0.04 4.32 4.48 1gofA1 THR 428 HG23 0.02 0.02 -0.16 -0.04 1.22 1.07 1gofA1 VAL 429 H 0.12 0.57 0.41 -0.55 8.24 8.79 1gofA1 VAL 429 HA 0.16 0.04 0.91 -0.75 4.13 4.49 1gofA1 VAL 429 HB 0.11 0.01 0.17 -0.04 2.12 2.37 1gofA1 VAL 429 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1gofA1 VAL 429 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 1gofA1 PHE 430 H 0.23 0.03 0.24 -0.55 8.34 8.29 1gofA1 PHE 430 HA -0.21 0.22 0.66 -0.75 4.62 4.54 1gofA1 PHE 430 HB2 -0.02 -0.19 0.12 -0.04 3.15 3.01 1gofA1 PHE 430 HB3 -0.03 0.08 -0.04 -0.04 3.06 3.03 1gofA1 PHE 430 HD2 -0.15 0.09 -0.24 -0.04 7.28 6.95 1gofA1 PHE 430 HE2 -0.12 0.01 -0.28 -0.04 7.38 6.95 1gofA1 PHE 430 HZ -0.11 -0.03 -0.12 -0.04 7.32 7.01 1gofA1 ALA 431 H -0.71 0.68 0.11 -0.55 8.40 7.94 1gofA1 ALA 431 HA -0.01 0.07 0.59 -0.75 4.34 4.23 1gofA1 ALA 431 HB3 -0.32 -0.01 -0.17 -0.04 1.41 0.86 1gofA1 SER 432 H 0.14 0.17 0.12 -0.55 8.46 8.35 1gofA1 SER 432 HA 0.12 0.10 0.33 -0.75 4.49 4.29 1gofA1 SER 432 HB2 0.24 -0.04 -0.38 -0.04 3.95 3.74 1gofA1 SER 432 HB3 0.47 0.05 -0.18 -0.04 3.93 4.24 1gofA1 ASN 433 H 0.13 0.12 0.16 -0.55 8.53 8.39 1gofA1 ASN 433 HA 0.14 0.11 0.74 -0.75 4.76 4.99 1gofA1 ASN 433 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 1gofA1 ASN 433 HB3 -0.09 0.04 0.10 -0.04 2.79 2.79 1gofA1 ASN 433 HD21 -0.10 -0.04 0.04 -0.04 7.03 6.89 1gofA1 ASN 433 HD22 -0.15 0.01 0.03 -0.04 7.74 7.59 1gofA1 GLY 434 H 0.10 0.48 -0.01 -0.55 8.43 8.46 1gofA1 GLY 434 HA2 -0.33 -0.00 0.32 -0.51 4.01 3.49 1gofA1 GLY 434 HA3 -0.03 0.09 0.45 -0.51 4.01 4.01 1gofA1 LEU 435 H -0.39 0.46 0.16 -0.55 8.37 8.06 1gofA1 LEU 435 HA -0.99 -0.03 0.33 -0.75 4.35 2.90 1gofA1 LEU 435 HB2 -0.24 -0.06 -0.09 -0.04 1.64 1.21 1gofA1 LEU 435 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.30 1gofA1 LEU 435 HG -0.26 0.07 -0.05 -0.04 1.64 1.36 1gofA1 LEU 435 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.78 1gofA1 LEU 435 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.24 1gofA1 TYR 436 H -0.17 0.09 0.08 -0.55 8.29 7.74 1gofA1 TYR 436 HA -0.36 0.11 0.47 -0.75 4.56 4.02 1gofA1 TYR 436 HB2 -0.23 -0.03 0.04 -0.04 3.06 2.81 1gofA1 TYR 436 HB3 -0.94 0.02 -0.15 -0.04 2.98 1.87 1gofA1 TYR 436 HD2 -0.20 -0.02 -0.06 -0.04 7.15 6.83 1gofA1 TYR 436 HE2 -0.05 0.08 -0.18 -0.04 6.85 6.65 1gofA1 PHE 437 H -0.01 0.08 -0.13 -0.55 8.34 7.72 1gofA1 PHE 437 HA -0.05 0.14 0.83 -0.75 4.62 4.78 1gofA1 PHE 437 HB2 -0.09 0.02 -0.04 -0.04 3.15 3.00 1gofA1 PHE 437 HB3 -0.09 0.11 -0.18 -0.04 3.06 2.86 1gofA1 PHE 437 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1gofA1 PHE 437 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 1gofA1 PHE 437 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 1gofA1 ALA 438 H 0.02 0.11 -0.05 -0.55 8.40 7.93 1gofA1 ALA 438 HA -0.08 0.15 -0.08 -0.75 4.34 3.57 1gofA1 ALA 438 HB3 -0.04 -0.01 -0.25 -0.04 1.41 1.07 1gofA1 ARG 439 H -0.17 0.36 0.25 -0.55 8.46 8.35 1gofA1 ARG 439 HA -0.14 0.28 0.47 -0.75 4.34 4.19 1gofA1 ARG 439 HB2 -0.24 -0.08 -0.10 -0.04 1.90 1.43 1gofA1 ARG 439 HB3 -0.16 0.10 -0.18 -0.04 1.80 1.51 1gofA1 ARG 439 HG2 -0.23 0.17 -0.26 -0.04 1.67 1.31 1gofA1 ARG 439 HG3 -0.81 -0.10 -0.12 -0.04 1.67 0.59 1gofA1 ARG 439 HD2 -0.26 -0.10 -0.22 -0.04 3.22 2.60 1gofA1 ARG 439 HD3 -0.15 0.34 -0.18 -0.04 3.22 3.19 1gofA1 THR 440 H -0.15 0.44 0.34 -0.55 8.28 8.36 1gofA1 THR 440 HA 0.05 0.18 0.81 -0.75 4.39 4.67 1gofA1 THR 440 HB -0.24 0.01 -0.25 -0.04 4.32 3.79 1gofA1 THR 440 HG23 -0.69 0.02 -0.20 -0.04 1.22 0.31 1gofA1 PHE 441 H -0.06 0.39 0.21 -0.55 8.34 8.32 1gofA1 PHE 441 HA -0.12 0.08 0.35 -0.75 4.62 4.17 1gofA1 PHE 441 HB2 -0.04 0.12 0.24 -0.04 3.15 3.42 1gofA1 PHE 441 HB3 -0.05 -0.01 -0.13 -0.04 3.06 2.82 1gofA1 PHE 441 HD2 -0.07 0.06 0.03 -0.04 7.28 7.25 1gofA1 PHE 441 HE2 -0.31 -0.07 -0.04 -0.04 7.38 6.93 1gofA1 PHE 441 HZ -0.22 0.11 0.01 -0.04 7.32 7.18 1gofA1 HIS 442 H 0.46 -0.07 -0.53 -0.55 8.41 7.72 1gofA1 HIS 442 HA -0.04 0.12 0.24 -0.75 4.63 4.20 1gofA1 HIS 442 HB2 -0.02 0.06 -0.19 -0.04 3.26 3.08 1gofA1 HIS 442 HB3 -0.05 0.10 -0.38 -0.04 3.20 2.83 1gofA1 HIS 442 HD2 0.30 -0.03 -0.27 -0.04 6.97 6.94 1gofA1 HIS 442 HE1 -0.08 -0.06 0.18 -0.04 7.75 7.74 1gofA1 THR 443 H 0.04 0.62 0.25 -0.55 8.28 8.65 1gofA1 THR 443 HA -0.12 0.16 0.69 -0.75 4.39 4.37 1gofA1 THR 443 HB -0.02 -0.08 -0.05 -0.04 4.32 4.13 1gofA1 THR 443 HG23 -0.10 0.01 -0.42 -0.04 1.22 0.68 1gofA1 SER 444 H 0.02 0.30 0.17 -0.55 8.46 8.41 1gofA1 SER 444 HA 0.11 0.28 0.83 -0.75 4.49 4.96 1gofA1 SER 444 HB2 0.28 0.01 -0.13 -0.04 3.95 4.07 1gofA1 SER 444 HB3 0.34 0.02 -0.39 -0.04 3.93 3.85 1gofA1 VAL 445 H 0.19 0.56 0.28 -0.55 8.24 8.72 1gofA1 VAL 445 HA 0.11 0.17 0.73 -0.75 4.13 4.38 1gofA1 VAL 445 HB 0.10 0.05 -0.03 -0.04 2.12 2.21 1gofA1 VAL 445 HG13 0.13 -0.00 -0.50 -0.04 0.97 0.56 1gofA1 VAL 445 HG23 0.17 -0.01 -0.30 -0.04 0.95 0.77 1gofA1 VAL 446 H 0.10 0.15 0.09 -0.55 8.24 8.03 1gofA1 VAL 446 HA 0.11 0.18 0.85 -0.75 4.13 4.52 1gofA1 VAL 446 HB 0.16 -0.05 -0.07 -0.04 2.12 2.11 1gofA1 VAL 446 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 1gofA1 VAL 446 HG23 0.13 0.07 -0.12 -0.04 0.95 1.00 1gofA1 LEU 447 H 0.07 0.76 0.24 -0.55 8.37 8.90 1gofA1 LEU 447 HA -0.03 0.17 0.55 -0.75 4.35 4.29 1gofA1 LEU 447 HB2 0.09 -0.08 0.03 -0.04 1.64 1.64 1gofA1 LEU 447 HB3 0.20 0.02 0.07 -0.04 1.64 1.88 1gofA1 LEU 447 HG 0.12 0.03 -0.14 -0.04 1.64 1.61 1gofA1 LEU 447 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1gofA1 LEU 447 HD23 0.03 0.03 -0.15 -0.04 0.89 0.77 1gofA1 PRO 448 HA -0.25 0.10 0.24 -0.51 4.44 4.03 1gofA1 PRO 448 HB2 -0.56 0.03 -0.05 -0.04 2.28 1.66 1gofA1 PRO 448 HB3 -0.80 0.03 0.00 -0.04 2.02 1.21 1gofA1 PRO 448 HG2 -0.93 0.12 0.05 -0.04 2.03 1.23 1gofA1 PRO 448 HG3 -1.88 0.08 0.03 -0.04 2.03 0.22 1gofA1 PRO 448 HD2 -0.18 0.09 0.17 -0.04 3.68 3.72 1gofA1 PRO 448 HD3 -0.30 0.18 0.18 -0.04 3.65 3.67 1gofA1 ASP 449 H -0.15 0.07 -0.34 -0.55 8.40 7.44 1gofA1 ASP 449 HA -0.08 0.16 0.49 -0.75 4.63 4.45 1gofA1 ASP 449 HB2 -0.05 0.02 0.10 -0.04 2.71 2.74 1gofA1 ASP 449 HB3 -0.14 0.08 0.01 -0.04 2.70 2.61 1gofA1 GLY 450 H -0.01 0.58 -0.38 -0.55 8.43 8.08 1gofA1 GLY 450 HA2 0.10 0.13 0.31 -0.51 4.01 4.04 1gofA1 GLY 450 HA3 0.07 0.06 0.54 -0.51 4.01 4.17 1gofA1 SER 451 H 0.00 -0.06 -0.42 -0.55 8.46 7.44 1gofA1 SER 451 HA -0.09 0.26 0.73 -0.75 4.49 4.63 1gofA1 SER 451 HB2 -0.01 0.11 -0.00 -0.04 3.95 4.01 1gofA1 SER 451 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.84 1gofA1 THR 452 H -0.01 0.44 0.30 -0.55 8.28 8.47 1gofA1 THR 452 HA 0.09 0.23 1.03 -0.75 4.39 4.99 1gofA1 THR 452 HB -0.06 -0.09 0.07 -0.04 4.32 4.19 1gofA1 THR 452 HG23 0.07 0.01 -0.31 -0.04 1.22 0.95 1gofA1 PHE 453 H 0.21 0.68 0.26 -0.55 8.34 8.94 1gofA1 PHE 453 HA -0.03 0.15 0.72 -0.75 4.62 4.70 1gofA1 PHE 453 HB2 -0.00 -0.05 -0.03 -0.04 3.15 3.03 1gofA1 PHE 453 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 1gofA1 PHE 453 HD2 -0.10 -0.04 -0.18 -0.04 7.28 6.92 1gofA1 PHE 453 HE2 -0.66 0.01 -0.19 -0.04 7.38 6.49 1gofA1 PHE 453 HZ -0.70 0.03 -0.15 -0.04 7.32 6.45 1gofA1 ILE 454 H -0.54 0.70 0.38 -0.55 8.25 8.24 1gofA1 ILE 454 HA -0.13 0.26 0.95 -0.75 4.18 4.51 1gofA1 ILE 454 HB -0.21 -0.09 0.12 -0.04 1.89 1.68 1gofA1 ILE 454 HG12 -0.56 0.04 -0.30 -0.04 1.49 0.64 1gofA1 ILE 454 HG13 -0.26 -0.05 -0.54 -0.04 1.21 0.31 1gofA1 ILE 454 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 1gofA1 ILE 454 HD13 -0.58 -0.03 -0.22 -0.04 0.88 0.02 1gofA1 THR 455 H -0.10 0.79 0.32 -0.55 8.28 8.74 1gofA1 THR 455 HA -0.21 0.13 0.94 -0.75 4.39 4.50 1gofA1 THR 455 HB -0.70 -0.07 -0.43 -0.04 4.32 3.08 1gofA1 THR 455 HG23 0.19 0.01 -0.23 -0.04 1.22 1.14 1gofA1 GLY 456 H -0.11 0.12 0.05 -0.55 8.43 7.93 1gofA1 GLY 456 HA2 -0.17 0.07 0.39 -0.51 4.01 3.79 1gofA1 GLY 456 HA3 -0.08 0.11 0.56 -0.51 4.01 4.10 1gofA1 GLY 457 H -0.07 0.90 0.35 -0.55 8.43 9.07 1gofA1 GLY 457 HA2 0.05 0.07 0.21 -0.51 4.01 3.82 1gofA1 GLY 457 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 1gofA1 GLN 458 H -0.08 0.37 0.32 -0.55 8.47 8.52 1gofA1 GLN 458 HA -0.14 0.27 0.74 -0.75 4.36 4.48 1gofA1 GLN 458 HB2 -0.07 -0.07 0.00 -0.04 2.15 1.97 1gofA1 GLN 458 HB3 -0.07 0.07 -0.15 -0.04 2.02 1.83 1gofA1 GLN 458 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 1gofA1 GLN 458 HG3 -0.08 -0.05 -0.43 -0.04 2.39 1.78 1gofA1 GLN 458 HE21 0.03 0.09 0.08 -0.04 6.97 7.13 1gofA1 GLN 458 HE22 -0.02 0.66 -0.01 -0.04 7.69 8.28 1gofA1 ARG 459 H -0.09 0.51 0.23 -0.55 8.46 8.56 1gofA1 ARG 459 HA -0.08 0.16 0.35 -0.75 4.34 4.02 1gofA1 ARG 459 HB2 -0.05 0.11 0.09 -0.04 1.90 2.01 1gofA1 ARG 459 HB3 -0.04 -0.08 0.01 -0.04 1.80 1.64 1gofA1 ARG 459 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1gofA1 ARG 459 HG3 -0.02 0.08 -0.01 -0.04 1.67 1.67 1gofA1 ARG 459 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1gofA1 ARG 459 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1gofA1 ARG 460 H -0.07 0.23 -0.16 -0.55 8.46 7.91 1gofA1 ARG 460 HA -0.08 0.23 0.63 -0.75 4.34 4.37 1gofA1 ARG 460 HB2 -0.04 0.03 -0.19 -0.04 1.90 1.66 1gofA1 ARG 460 HB3 -0.03 -0.04 -0.06 -0.04 1.80 1.63 1gofA1 ARG 460 HG2 -0.02 -0.02 -0.36 -0.04 1.67 1.23 1gofA1 ARG 460 HG3 -0.04 0.11 -0.37 -0.04 1.67 1.33 1gofA1 ARG 460 HD2 -0.02 0.01 -0.19 -0.04 3.22 2.98 1gofA1 ARG 460 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.00 1gofA1 GLY 461 H -0.13 0.46 0.07 -0.55 8.43 8.28 1gofA1 GLY 461 HA2 -0.17 0.04 0.38 -0.51 4.01 3.76 1gofA1 GLY 461 HA3 -0.28 0.15 0.33 -0.51 4.01 3.70 1gofA1 ILE 462 H 0.15 0.26 0.09 -0.55 8.25 8.20 1gofA1 ILE 462 HA 0.05 0.10 0.69 -0.75 4.18 4.27 1gofA1 ILE 462 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1gofA1 ILE 462 HG12 0.03 0.02 -0.08 -0.04 1.49 1.41 1gofA1 ILE 462 HG13 0.01 -0.01 -0.78 -0.04 1.21 0.39 1gofA1 ILE 462 HG23 0.04 0.01 -0.05 -0.04 0.93 0.90 1gofA1 ILE 462 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1gofA1 PRO 463 HA -0.59 -0.05 0.50 -0.51 4.44 3.79 1gofA1 PRO 463 HB2 -0.47 0.02 0.07 -0.04 2.28 1.87 1gofA1 PRO 463 HB3 -1.52 0.06 0.09 -0.04 2.02 0.62 1gofA1 PRO 463 HG2 -0.31 0.04 0.00 -0.04 2.03 1.71 1gofA1 PRO 463 HG3 -0.88 0.07 0.04 -0.04 2.03 1.22 1gofA1 PRO 463 HD2 -0.03 0.10 0.10 -0.04 3.68 3.81 1gofA1 PRO 463 HD3 0.11 0.13 -0.21 -0.04 3.65 3.64 1gofA1 PHE 464 H -0.22 0.11 0.21 -0.55 8.34 7.89 1gofA1 PHE 464 HA 0.05 0.03 0.24 -0.75 4.62 4.19 1gofA1 PHE 464 HB2 0.05 0.16 -0.02 -0.04 3.15 3.30 1gofA1 PHE 464 HB3 0.06 -0.06 0.09 -0.04 3.06 3.10 1gofA1 PHE 464 HD2 0.11 0.03 -0.21 -0.04 7.28 7.18 1gofA1 PHE 464 HE2 0.32 0.12 -0.10 -0.04 7.38 7.68 1gofA1 PHE 464 HZ 0.57 -0.02 -0.01 -0.04 7.32 7.82 1gofA1 GLU 465 H 0.06 0.49 -0.19 -0.55 8.60 8.41 1gofA1 GLU 465 HA 0.07 0.07 0.80 -0.75 4.29 4.47 1gofA1 GLU 465 HB2 0.08 0.04 -0.13 -0.04 2.09 2.04 1gofA1 GLU 465 HB3 0.05 0.13 0.10 -0.04 1.99 2.23 1gofA1 GLU 465 HG2 0.03 -0.12 -0.08 -0.04 2.34 2.12 1gofA1 GLU 465 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1gofA1 ASP 466 H 0.04 0.18 0.06 -0.55 8.40 8.13 1gofA1 ASP 466 HA 0.00 0.17 0.65 -0.75 4.63 4.71 1gofA1 ASP 466 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1gofA1 ASP 466 HB3 0.02 0.01 0.14 -0.04 2.70 2.84 1gofA1 SER 467 H 0.01 0.18 -0.65 -0.55 8.46 7.45 1gofA1 SER 467 HA -0.02 0.11 0.50 -0.75 4.49 4.34 1gofA1 SER 467 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1gofA1 SER 467 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1gofA1 THR 468 H -0.03 0.08 0.12 -0.55 8.28 7.90 1gofA1 THR 468 HA -0.05 0.07 0.31 -0.75 4.39 3.96 1gofA1 THR 468 HB -0.05 0.04 0.17 -0.04 4.32 4.44 1gofA1 THR 468 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.16 1gofA1 PRO 469 HA -0.29 0.25 0.46 -0.51 4.44 4.35 1gofA1 PRO 469 HB2 -1.10 -0.00 -0.23 -0.04 2.28 0.91 1gofA1 PRO 469 HB3 -0.36 0.02 -0.14 -0.04 2.02 1.50 1gofA1 PRO 469 HG2 -0.40 -0.03 -0.05 -0.04 2.03 1.52 1gofA1 PRO 469 HG3 -0.15 0.08 -0.05 -0.04 2.03 1.86 1gofA1 PRO 469 HD2 -0.08 -0.04 0.06 -0.04 3.68 3.58 1gofA1 PRO 469 HD3 -0.10 0.15 -0.41 -0.04 3.65 3.25 1gofA1 VAL 470 H -0.37 0.63 0.09 -0.55 8.24 8.04 1gofA1 VAL 470 HA -0.41 0.03 0.69 -0.75 4.13 3.68 1gofA1 VAL 470 HB -0.25 0.17 -0.12 -0.04 2.12 1.89 1gofA1 VAL 470 HG13 -0.50 -0.02 -0.14 -0.04 0.97 0.26 1gofA1 VAL 470 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.52 1gofA1 PHE 471 H -0.21 0.16 0.02 -0.55 8.34 7.75 1gofA1 PHE 471 HA -0.25 0.12 0.55 -0.75 4.62 4.29 1gofA1 PHE 471 HB2 -0.21 -0.03 0.03 -0.04 3.15 2.90 1gofA1 PHE 471 HB3 -0.20 0.13 0.05 -0.04 3.06 3.00 1gofA1 PHE 471 HD2 -0.20 -0.02 -0.23 -0.04 7.28 6.79 1gofA1 PHE 471 HE2 -0.13 -0.06 -0.40 -0.04 7.38 6.75 1gofA1 PHE 471 HZ -0.10 0.00 -0.14 -0.04 7.32 7.05 1gofA1 THR 472 H -0.34 0.03 -0.09 -0.55 8.28 7.34 1gofA1 THR 472 HA -0.01 0.21 0.78 -0.75 4.39 4.63 1gofA1 THR 472 HB -0.42 -0.07 0.07 -0.04 4.32 3.85 1gofA1 THR 472 HG23 0.10 0.13 -0.05 -0.04 1.22 1.36 1gofA1 PRO 473 HA -0.16 0.21 0.61 -0.51 4.44 4.60 1gofA1 PRO 473 HB2 -0.25 -0.02 -0.06 -0.04 2.28 1.91 1gofA1 PRO 473 HB3 -0.25 -0.02 0.04 -0.04 2.02 1.74 1gofA1 PRO 473 HG2 0.23 0.04 -0.07 -0.04 2.03 2.20 1gofA1 PRO 473 HG3 0.59 0.00 -0.01 -0.04 2.03 2.58 1gofA1 PRO 473 HD2 0.17 0.14 -0.20 -0.04 3.68 3.75 1gofA1 PRO 473 HD3 0.15 0.30 0.26 -0.04 3.65 4.31 1gofA1 GLU 474 H -0.22 0.63 0.38 -0.55 8.60 8.85 1gofA1 GLU 474 HA 0.09 0.25 0.81 -0.75 4.29 4.69 1gofA1 GLU 474 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.07 1gofA1 GLU 474 HB3 0.25 -0.07 -0.05 -0.04 1.99 2.08 1gofA1 GLU 474 HG2 0.17 0.03 -0.20 -0.04 2.34 2.30 1gofA1 GLU 474 HG3 0.10 0.12 -0.32 -0.04 2.34 2.20 1gofA1 ILE 475 H 0.20 0.57 0.29 -0.55 8.25 8.75 1gofA1 ILE 475 HA 0.09 0.41 1.00 -0.75 4.18 4.92 1gofA1 ILE 475 HB 0.17 0.01 0.04 -0.04 1.89 2.07 1gofA1 ILE 475 HG12 0.29 0.03 -0.07 -0.04 1.49 1.69 1gofA1 ILE 475 HG13 0.25 -0.01 -0.40 -0.04 1.21 1.00 1gofA1 ILE 475 HG23 0.07 -0.02 -0.28 -0.04 0.93 0.66 1gofA1 ILE 475 HD13 0.18 -0.01 -0.12 -0.04 0.88 0.89 1gofA1 TYR 476 H 0.03 0.52 0.27 -0.55 8.29 8.56 1gofA1 TYR 476 HA -0.56 0.21 0.89 -0.75 4.56 4.34 1gofA1 TYR 476 HB2 -0.64 0.03 -0.04 -0.04 3.06 2.38 1gofA1 TYR 476 HB3 -0.38 -0.06 0.12 -0.04 2.98 2.62 1gofA1 TYR 476 HD2 -1.45 0.00 -0.27 -0.04 7.15 5.39 1gofA1 TYR 476 HE2 -0.41 -0.01 -0.26 -0.04 6.85 6.13 1gofA1 VAL 477 H -0.64 0.76 0.20 -0.55 8.24 8.01 1gofA1 VAL 477 HA -0.27 0.16 0.73 -0.75 4.13 4.00 1gofA1 VAL 477 HB 0.02 0.04 0.11 -0.04 2.12 2.25 1gofA1 VAL 477 HG13 -0.11 -0.07 -0.07 -0.04 0.97 0.69 1gofA1 VAL 477 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.73 1gofA1 PRO 478 HA -0.49 0.06 0.42 -0.51 4.44 3.92 1gofA1 PRO 478 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 1gofA1 PRO 478 HB3 -0.25 0.04 0.02 -0.04 2.02 1.80 1gofA1 PRO 478 HG2 -0.09 0.05 -0.00 -0.04 2.03 1.95 1gofA1 PRO 478 HG3 -0.53 0.22 0.04 -0.04 2.03 1.72 1gofA1 PRO 478 HD2 -0.19 0.07 0.08 -0.04 3.68 3.59 1gofA1 PRO 478 HD3 -0.32 0.33 0.13 -0.04 3.65 3.75 1gofA1 GLU 479 H -0.13 0.15 -0.18 -0.55 8.60 7.90 1gofA1 GLU 479 HA -0.03 0.08 0.31 -0.75 4.29 3.90 1gofA1 GLU 479 HB2 -0.05 -0.02 0.00 -0.04 2.09 1.97 1gofA1 GLU 479 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 1gofA1 GLU 479 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1gofA1 GLU 479 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1gofA1 GLN 480 H -0.15 0.07 -0.42 -0.55 8.47 7.42 1gofA1 GLN 480 HA -0.04 0.20 0.80 -0.75 4.36 4.56 1gofA1 GLN 480 HB2 -0.05 0.01 -0.02 -0.04 2.15 2.04 1gofA1 GLN 480 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 1gofA1 GLN 480 HG2 0.01 0.03 -0.06 -0.04 2.40 2.34 1gofA1 GLN 480 HG3 -0.03 -0.11 -0.17 -0.04 2.39 2.04 1gofA1 GLN 480 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1gofA1 GLN 480 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1gofA1 ASP 481 H -0.26 0.30 -0.22 -0.55 8.40 7.67 1gofA1 ASP 481 HA -0.25 -0.02 0.29 -0.75 4.63 3.89 1gofA1 ASP 481 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 1gofA1 ASP 481 HB3 -0.01 0.10 0.10 -0.04 2.70 2.85 1gofA1 THR 482 H -0.53 0.28 -0.05 -0.55 8.28 7.43 1gofA1 THR 482 HA -0.12 0.16 0.83 -0.75 4.39 4.52 1gofA1 THR 482 HB -0.21 -0.10 -0.08 -0.04 4.32 3.90 1gofA1 THR 482 HG23 -0.59 0.04 -0.05 -0.04 1.22 0.57 1gofA1 PHE 483 H 0.09 0.17 0.13 -0.55 8.34 8.18 1gofA1 PHE 483 HA 0.06 0.28 0.93 -0.75 4.62 5.13 1gofA1 PHE 483 HB2 -0.06 0.02 0.05 -0.04 3.15 3.12 1gofA1 PHE 483 HB3 0.16 -0.02 -0.08 -0.04 3.06 3.07 1gofA1 PHE 483 HD2 -0.02 -0.04 -0.21 -0.04 7.28 6.97 1gofA1 PHE 483 HE2 -0.25 0.07 -0.27 -0.04 7.38 6.89 1gofA1 PHE 483 HZ -0.43 0.02 -0.19 -0.04 7.32 6.68 1gofA1 TYR 484 H 0.32 0.53 0.29 -0.55 8.29 8.88 1gofA1 TYR 484 HA 0.14 0.13 0.94 -0.75 4.56 5.01 1gofA1 TYR 484 HB2 0.05 -0.05 0.06 -0.04 3.06 3.09 1gofA1 TYR 484 HB3 0.04 0.14 -0.07 -0.04 2.98 3.05 1gofA1 TYR 484 HD2 -0.00 0.04 -0.10 -0.04 7.15 7.05 1gofA1 TYR 484 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.64 1gofA1 LYS 485 H -0.14 0.10 0.13 -0.55 8.42 7.95 1gofA1 LYS 485 HA 0.01 0.20 0.55 -0.75 4.32 4.32 1gofA1 LYS 485 HB2 -0.18 -0.07 0.12 -0.04 1.87 1.70 1gofA1 LYS 485 HB3 -0.03 0.14 0.03 -0.04 1.79 1.89 1gofA1 LYS 485 HG2 -0.11 0.09 -0.01 -0.04 1.46 1.39 1gofA1 LYS 485 HG3 -1.20 -0.10 0.00 -0.04 1.46 0.12 1gofA1 LYS 485 HD2 0.09 0.03 -0.02 -0.04 1.69 1.74 1gofA1 LYS 485 HD3 -0.71 -0.02 -0.03 -0.04 1.68 0.88 1gofA1 LYS 485 HE2 -0.40 -0.03 0.02 -0.04 2.99 2.53 1gofA1 LYS 485 HE3 -0.11 0.04 -0.01 -0.04 2.99 2.87 1gofA1 GLN 486 H 0.09 0.53 0.22 -0.55 8.47 8.77 1gofA1 GLN 486 HA 0.14 0.10 0.80 -0.75 4.36 4.65 1gofA1 GLN 486 HB2 0.17 0.02 -0.07 -0.04 2.15 2.24 1gofA1 GLN 486 HB3 0.34 0.09 0.11 -0.04 2.02 2.53 1gofA1 GLN 486 HG2 0.15 0.01 -0.36 -0.04 2.40 2.17 1gofA1 GLN 486 HG3 0.25 -0.07 -0.23 -0.04 2.39 2.30 1gofA1 GLN 486 HE21 0.07 -0.05 -0.10 -0.04 6.97 6.85 1gofA1 GLN 486 HE22 0.17 0.08 -0.55 -0.04 7.69 7.34 1gofA1 ASN 487 H 0.26 0.64 0.28 -0.55 8.53 9.16 1gofA1 ASN 487 HA 0.13 0.02 0.59 -0.75 4.76 4.75 1gofA1 ASN 487 HB2 0.29 0.09 0.08 -0.04 2.88 3.29 1gofA1 ASN 487 HB3 0.25 0.05 0.01 -0.04 2.79 3.05 1gofA1 ASN 487 HD21 -0.00 0.44 0.13 -0.04 7.03 7.56 1gofA1 ASN 487 HD22 0.03 0.64 -0.03 -0.04 7.74 8.35 1gofA1 PRO 488 HA 0.09 0.27 0.58 -0.51 4.44 4.87 1gofA1 PRO 488 HB2 -0.06 0.09 -0.05 -0.04 2.28 2.21 1gofA1 PRO 488 HB3 -0.00 -0.08 -0.07 -0.04 2.02 1.83 1gofA1 PRO 488 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1gofA1 PRO 488 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.98 1gofA1 PRO 488 HD2 0.07 0.02 0.26 -0.04 3.68 3.99 1gofA1 PRO 488 HD3 0.06 0.18 0.26 -0.04 3.65 4.11 1gofA1 ASN 489 H -0.25 0.48 0.31 -0.55 8.53 8.52 1gofA1 ASN 489 HA -0.47 0.15 0.79 -0.75 4.76 4.49 1gofA1 ASN 489 HB2 -1.13 -0.09 0.14 -0.04 2.88 1.76 1gofA1 ASN 489 HB3 -2.96 0.07 0.03 -0.04 2.79 -0.11 1gofA1 ASN 489 HD21 -0.45 0.40 0.02 -0.04 7.03 6.96 1gofA1 ASN 489 HD22 -0.76 -0.06 0.01 -0.04 7.74 6.90 1gofA1 SER 490 H -0.29 0.06 0.10 -0.55 8.46 7.79 1gofA1 SER 490 HA -0.54 0.21 0.82 -0.75 4.49 4.23 1gofA1 SER 490 HB2 -0.13 -0.03 -0.07 -0.04 3.95 3.67 1gofA1 SER 490 HB3 -0.16 0.01 -0.05 -0.04 3.93 3.70 1gofA1 ILE 491 H -0.20 0.01 -0.00 -0.55 8.25 7.51 1gofA1 ILE 491 HA -0.03 0.18 0.91 -0.75 4.18 4.49 1gofA1 ILE 491 HB -0.18 0.01 -0.07 -0.04 1.89 1.61 1gofA1 ILE 491 HG12 -0.05 0.05 -0.18 -0.04 1.49 1.27 1gofA1 ILE 491 HG13 -0.10 -0.19 -0.36 -0.04 1.21 0.53 1gofA1 ILE 491 HG23 -0.15 0.06 -0.19 -0.04 0.93 0.62 1gofA1 ILE 491 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 1gofA1 VAL 492 H -0.04 0.14 0.01 -0.55 8.24 7.80 1gofA1 VAL 492 HA -0.27 0.05 0.24 -0.75 4.13 3.40 1gofA1 VAL 492 HB -0.10 -0.00 0.04 -0.04 2.12 2.02 1gofA1 VAL 492 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.48 1gofA1 VAL 492 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 1gofA1 ARG 493 H -0.25 0.19 0.03 -0.55 8.46 7.88 1gofA1 ARG 493 HA -0.22 0.28 0.77 -0.75 4.34 4.41 1gofA1 ARG 493 HB2 -0.15 -0.12 0.17 -0.04 1.90 1.76 1gofA1 ARG 493 HB3 -0.11 0.05 -0.02 -0.04 1.80 1.68 1gofA1 ARG 493 HG2 -0.24 0.12 -0.48 -0.04 1.67 1.03 1gofA1 ARG 493 HG3 -0.16 -0.08 -0.17 -0.04 1.67 1.23 1gofA1 ARG 493 HD2 -0.14 0.02 -0.25 -0.04 3.22 2.81 1gofA1 ARG 493 HD3 -0.25 0.27 -0.14 -0.04 3.22 3.05 1gofA1 VAL 494 H -0.11 0.18 -0.14 -0.55 8.24 7.62 1gofA1 VAL 494 HA 0.03 0.18 0.77 -0.75 4.13 4.36 1gofA1 VAL 494 HB 0.13 -0.10 0.11 -0.04 2.12 2.23 1gofA1 VAL 494 HG13 -0.07 -0.01 -0.40 -0.04 0.97 0.45 1gofA1 VAL 494 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 1gofA1 TYR 495 H -0.00 0.08 0.13 -0.55 8.29 7.94 1gofA1 TYR 495 HA -0.70 0.05 0.52 -0.75 4.56 3.68 1gofA1 TYR 495 HB2 -0.97 -0.00 0.19 -0.04 3.06 2.24 1gofA1 TYR 495 HB3 -0.65 -0.15 0.21 -0.04 2.98 2.36 1gofA1 TYR 495 HD2 -1.73 0.02 0.06 -0.04 7.15 5.46 1gofA1 TYR 495 HE2 -0.39 0.04 0.05 -0.04 6.85 6.51 1gofA1 HIS 496 H -0.92 0.12 0.33 -0.55 8.41 7.38 1gofA1 HIS 496 HA -0.86 -0.01 0.49 -0.75 4.63 3.49 1gofA1 HIS 496 HB2 -0.28 0.12 0.25 -0.04 3.26 3.32 1gofA1 HIS 496 HB3 -0.28 -0.07 0.28 -0.04 3.20 3.09 1gofA1 HIS 496 HD2 -1.91 -0.01 0.18 -0.04 6.97 5.19 1gofA1 HIS 496 HE1 0.53 -0.04 0.06 -0.04 7.75 8.26 1gofA1 SER 497 H -0.24 0.23 0.03 -0.55 8.46 7.93 1gofA1 SER 497 HA -0.12 0.18 0.65 -0.75 4.49 4.43 1gofA1 SER 497 HB2 -0.10 0.10 -0.02 -0.04 3.95 3.89 1gofA1 SER 497 HB3 -0.12 -0.11 -0.25 -0.04 3.93 3.41 1gofA1 ILE 498 H -0.07 0.64 0.32 -0.55 8.25 8.59 1gofA1 ILE 498 HA -0.09 0.09 0.77 -0.75 4.18 4.19 1gofA1 ILE 498 HB -0.02 -0.02 -0.14 -0.04 1.89 1.66 1gofA1 ILE 498 HG12 -0.03 0.11 -0.31 -0.04 1.49 1.22 1gofA1 ILE 498 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.07 1gofA1 ILE 498 HG23 -0.18 -0.03 -0.51 -0.04 0.93 0.17 1gofA1 ILE 498 HD13 0.25 -0.02 -0.40 -0.04 0.88 0.67 1gofA1 SER 499 H 0.02 0.30 0.11 -0.55 8.46 8.34 1gofA1 SER 499 HA 0.14 0.36 0.82 -0.75 4.49 5.06 1gofA1 SER 499 HB2 0.11 -0.07 -0.17 -0.04 3.95 3.78 1gofA1 SER 499 HB3 0.19 -0.01 -0.16 -0.04 3.93 3.90 1gofA1 LEU 500 H 0.23 0.61 0.25 -0.55 8.37 8.91 1gofA1 LEU 500 HA 0.10 0.16 0.64 -0.75 4.35 4.50 1gofA1 LEU 500 HB2 0.16 -0.03 -0.14 -0.04 1.64 1.59 1gofA1 LEU 500 HB3 0.10 0.08 -0.15 -0.04 1.64 1.63 1gofA1 LEU 500 HG 0.09 0.02 -0.55 -0.04 1.64 1.15 1gofA1 LEU 500 HD13 0.02 -0.01 -0.42 -0.04 0.93 0.48 1gofA1 LEU 500 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 1gofA1 LEU 501 H 0.09 0.12 0.10 -0.55 8.37 8.14 1gofA1 LEU 501 HA 0.10 0.16 0.65 -0.75 4.35 4.51 1gofA1 LEU 501 HB2 0.07 0.00 0.01 -0.04 1.64 1.68 1gofA1 LEU 501 HB3 0.06 -0.04 0.10 -0.04 1.64 1.72 1gofA1 LEU 501 HG 0.11 0.15 -0.19 -0.04 1.64 1.68 1gofA1 LEU 501 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1gofA1 LEU 501 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 1gofA1 LEU 502 H 0.13 0.79 0.33 -0.55 8.37 9.08 1gofA1 LEU 502 HA 0.11 0.17 0.72 -0.75 4.35 4.59 1gofA1 LEU 502 HB2 0.15 -0.10 0.08 -0.04 1.64 1.72 1gofA1 LEU 502 HB3 0.12 -0.03 0.06 -0.04 1.64 1.76 1gofA1 LEU 502 HG 0.25 0.03 -0.13 -0.04 1.64 1.74 1gofA1 LEU 502 HD13 0.38 -0.01 -0.18 -0.04 0.93 1.07 1gofA1 LEU 502 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 1gofA1 PRO 503 HA 0.07 0.12 0.42 -0.51 4.44 4.54 1gofA1 PRO 503 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 1gofA1 PRO 503 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1gofA1 PRO 503 HG2 0.07 0.07 0.12 -0.04 2.03 2.25 1gofA1 PRO 503 HG3 0.22 0.05 0.07 -0.04 2.03 2.33 1gofA1 PRO 503 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 1gofA1 PRO 503 HD3 0.11 0.19 0.22 -0.04 3.65 4.14 1gofA1 ASP 504 H 0.10 0.07 -0.38 -0.55 8.40 7.64 1gofA1 ASP 504 HA 0.09 0.09 0.68 -0.75 4.63 4.75 1gofA1 ASP 504 HB2 0.05 0.07 0.13 -0.04 2.71 2.91 1gofA1 ASP 504 HB3 0.04 -0.00 0.05 -0.04 2.70 2.74 1gofA1 GLY 505 H 0.24 0.53 -0.30 -0.55 8.43 8.35 1gofA1 GLY 505 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 1gofA1 GLY 505 HA3 0.11 0.17 0.38 -0.51 4.01 4.15 1gofA1 ARG 506 H 0.09 -0.07 -0.26 -0.55 8.46 7.67 1gofA1 ARG 506 HA -0.08 0.21 0.90 -0.75 4.34 4.62 1gofA1 ARG 506 HB2 0.08 -0.12 -0.03 -0.04 1.90 1.79 1gofA1 ARG 506 HB3 -0.01 0.12 0.05 -0.04 1.80 1.93 1gofA1 ARG 506 HG2 -0.11 0.01 0.05 -0.04 1.67 1.58 1gofA1 ARG 506 HG3 0.00 0.05 -0.17 -0.04 1.67 1.50 1gofA1 ARG 506 HD2 -0.05 0.04 -0.07 -0.04 3.22 3.10 1gofA1 ARG 506 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.10 1gofA1 VAL 507 H -0.10 0.72 0.35 -0.55 8.24 8.66 1gofA1 VAL 507 HA 0.09 0.17 0.93 -0.75 4.13 4.57 1gofA1 VAL 507 HB -0.22 -0.05 0.11 -0.04 2.12 1.92 1gofA1 VAL 507 HG13 0.14 0.00 -0.29 -0.04 0.97 0.78 1gofA1 VAL 507 HG23 -0.29 -0.00 -0.15 -0.04 0.95 0.47 1gofA1 PHE 508 H 0.28 0.69 0.29 -0.55 8.34 9.05 1gofA1 PHE 508 HA 0.08 0.21 0.80 -0.75 4.62 4.95 1gofA1 PHE 508 HB2 0.17 -0.03 -0.05 -0.04 3.15 3.20 1gofA1 PHE 508 HB3 0.11 -0.03 0.11 -0.04 3.06 3.22 1gofA1 PHE 508 HD2 0.02 -0.03 -0.23 -0.04 7.28 7.00 1gofA1 PHE 508 HE2 -0.33 0.01 -0.20 -0.04 7.38 6.82 1gofA1 PHE 508 HZ -0.05 0.01 -0.19 -0.04 7.32 7.05 1gofA1 ASN 509 H -0.13 0.71 0.31 -0.55 8.53 8.87 1gofA1 ASN 509 HA 0.04 0.33 0.95 -0.75 4.76 5.33 1gofA1 ASN 509 HB2 0.30 -0.06 -0.17 -0.04 2.88 2.91 1gofA1 ASN 509 HB3 0.42 0.02 0.06 -0.04 2.79 3.25 1gofA1 ASN 509 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.85 1gofA1 ASN 509 HD22 0.08 0.19 0.06 -0.04 7.74 8.04 1gofA1 GLY 510 H -0.06 0.58 0.30 -0.55 8.43 8.70 1gofA1 GLY 510 HA2 -0.15 0.10 0.76 -0.51 4.01 4.21 1gofA1 GLY 510 HA3 -0.22 0.01 0.52 -0.51 4.01 3.82 1gofA1 GLY 511 H -0.06 0.53 0.39 -0.55 8.43 8.75 1gofA1 GLY 511 HA2 -0.06 0.04 0.45 -0.51 4.01 3.94 1gofA1 GLY 511 HA3 -0.08 0.21 0.56 -0.51 4.01 4.19 1gofA1 GLY 512 H -0.07 0.32 -0.06 -0.55 8.43 8.06 1gofA1 GLY 512 HA2 -0.06 0.17 0.03 -0.51 4.01 3.65 1gofA1 GLY 512 HA3 -0.05 0.17 0.77 -0.51 4.01 4.39 1gofA1 GLY 513 H 0.08 0.52 0.20 -0.55 8.43 8.68 1gofA1 GLY 513 HA2 0.26 -0.04 0.18 -0.51 4.01 3.90 1gofA1 GLY 513 HA3 0.07 0.13 0.83 -0.51 4.01 4.52 1gofA1 LEU 514 H -0.02 0.14 0.09 -0.55 8.37 8.04 1gofA1 LEU 514 HA -0.05 0.09 0.26 -0.75 4.35 3.89 1gofA1 LEU 514 HB2 0.01 0.07 -0.17 -0.04 1.64 1.51 1gofA1 LEU 514 HB3 0.26 0.07 0.33 -0.04 1.64 2.25 1gofA1 LEU 514 HG -0.00 -0.17 -0.25 -0.04 1.64 1.17 1gofA1 LEU 514 HD13 -0.11 0.04 -0.13 -0.04 0.93 0.69 1gofA1 LEU 514 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.46 1gofA1 CYS 515 H -0.06 0.17 0.04 -0.55 8.50 8.10 1gofA1 CYS 515 HA -0.26 0.11 0.71 -0.75 4.58 4.39 1gofA1 CYS 515 HB2 -0.40 -0.04 0.19 -0.04 2.97 2.68 1gofA1 CYS 515 HB3 -1.22 0.08 -0.05 -0.04 2.97 1.73 1gofA1 GLY 516 H -0.12 0.50 0.16 -0.55 8.43 8.42 1gofA1 GLY 516 HA2 -0.09 0.05 0.28 -0.51 4.01 3.73 1gofA1 GLY 516 HA3 -0.12 -0.09 0.34 -0.51 4.01 3.63 1gofA1 ASP 517 H -0.08 0.02 0.22 -0.55 8.40 8.01 1gofA1 ASP 517 HA -0.04 0.24 0.43 -0.75 4.63 4.51 1gofA1 ASP 517 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.70 1gofA1 ASP 517 HB3 -0.04 -0.00 0.14 -0.04 2.70 2.76 1gofA1 CYS 518 H -0.08 0.32 -0.45 -0.55 8.50 7.74 1gofA1 CYS 518 HA -0.03 -0.01 0.40 -0.75 4.58 4.19 1gofA1 CYS 518 HB2 -0.01 -0.06 0.08 -0.04 2.97 2.94 1gofA1 CYS 518 HB3 -0.07 0.04 0.09 -0.04 2.97 3.00 1gofA1 THR 519 H -0.03 0.07 0.09 -0.55 8.28 7.87 1gofA1 THR 519 HA -0.06 0.26 0.35 -0.75 4.39 4.19 1gofA1 THR 519 HB -0.08 0.08 0.02 -0.04 4.32 4.30 1gofA1 THR 519 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 1gofA1 THR 520 H -0.04 0.00 -0.45 -0.55 8.28 7.24 1gofA1 THR 520 HA -0.15 0.25 0.68 -0.75 4.39 4.41 1gofA1 THR 520 HB 0.09 -0.04 -0.05 -0.04 4.32 4.28 1gofA1 THR 520 HG23 0.03 -0.05 -0.07 -0.04 1.22 1.09 1gofA1 ASN 521 H -0.14 0.37 -0.29 -0.55 8.53 7.92 1gofA1 ASN 521 HA -0.16 -0.12 0.72 -0.75 4.76 4.45 1gofA1 ASN 521 HB2 -0.11 0.36 0.13 -0.04 2.88 3.22 1gofA1 ASN 521 HB3 -0.85 -0.06 -0.09 -0.04 2.79 1.74 1gofA1 ASN 521 HD21 -0.05 0.06 0.09 -0.04 7.03 7.08 1gofA1 ASN 521 HD22 0.04 0.49 0.15 -0.04 7.74 8.38 1gofA1 HIS 522 H -0.12 0.57 0.17 -0.55 8.41 8.48 1gofA1 HIS 522 HA -0.02 0.11 0.82 -0.75 4.63 4.79 1gofA1 HIS 522 HB2 -0.09 0.18 -0.00 -0.04 3.26 3.31 1gofA1 HIS 522 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.02 1gofA1 HIS 522 HD2 -0.06 0.10 -0.30 -0.04 6.97 6.66 1gofA1 HIS 522 HE1 -0.07 -0.09 -0.08 -0.04 7.75 7.46 1gofA1 PHE 523 H 0.31 0.19 -0.04 -0.55 8.34 8.25 1gofA1 PHE 523 HA 0.06 0.23 0.56 -0.75 4.62 4.72 1gofA1 PHE 523 HB2 0.13 -0.05 0.15 -0.04 3.15 3.34 1gofA1 PHE 523 HB3 0.13 0.28 0.17 -0.04 3.06 3.59 1gofA1 PHE 523 HD2 0.01 0.01 -0.36 -0.04 7.28 6.91 1gofA1 PHE 523 HE2 -0.11 0.06 -0.25 -0.04 7.38 7.04 1gofA1 PHE 523 HZ -0.10 -0.02 -0.12 -0.04 7.32 7.04 1gofA1 ASP 524 H 0.09 0.39 -0.34 -0.55 8.40 7.99 1gofA1 ASP 524 HA 0.07 0.22 0.68 -0.75 4.63 4.85 1gofA1 ASP 524 HB2 0.06 0.04 0.15 -0.04 2.71 2.92 1gofA1 ASP 524 HB3 0.18 0.07 -0.14 -0.04 2.70 2.77 1gofA1 ALA 525 H -0.10 0.46 0.42 -0.55 8.40 8.63 1gofA1 ALA 525 HA -0.24 0.17 0.91 -0.75 4.34 4.42 1gofA1 ALA 525 HB3 -0.83 -0.01 -0.10 -0.04 1.41 0.43 1gofA1 GLN 526 H -0.14 0.83 0.45 -0.55 8.47 9.06 1gofA1 GLN 526 HA -0.02 0.29 1.23 -0.75 4.36 5.10 1gofA1 GLN 526 HB2 0.32 -0.01 0.03 -0.04 2.15 2.45 1gofA1 GLN 526 HB3 0.44 0.00 0.07 -0.04 2.02 2.49 1gofA1 GLN 526 HG2 0.09 0.03 0.02 -0.04 2.40 2.50 1gofA1 GLN 526 HG3 -0.00 -0.03 -0.25 -0.04 2.39 2.06 1gofA1 GLN 526 HE21 -0.02 -0.11 -0.06 -0.04 6.97 6.74 1gofA1 GLN 526 HE22 0.14 0.01 -0.08 -0.04 7.69 7.72 1gofA1 ILE 527 H 0.12 0.35 0.19 -0.55 8.25 8.36 1gofA1 ILE 527 HA 0.05 0.28 0.91 -0.75 4.18 4.67 1gofA1 ILE 527 HB 0.05 0.14 -0.09 -0.04 1.89 1.95 1gofA1 ILE 527 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.33 1gofA1 ILE 527 HG13 0.16 -0.01 -0.08 -0.04 1.21 1.23 1gofA1 ILE 527 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1gofA1 ILE 527 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 1gofA1 PHE 528 H -0.12 0.59 0.35 -0.55 8.34 8.61 1gofA1 PHE 528 HA -0.85 0.23 0.95 -0.75 4.62 4.19 1gofA1 PHE 528 HB2 -2.19 0.01 -0.04 -0.04 3.15 0.88 1gofA1 PHE 528 HB3 -0.93 -0.08 0.09 -0.04 3.06 2.10 1gofA1 PHE 528 HD2 -1.69 -0.02 -0.22 -0.04 7.28 5.30 1gofA1 PHE 528 HE2 -0.36 0.02 -0.13 -0.04 7.38 6.87 1gofA1 PHE 528 HZ -0.09 0.00 -0.14 -0.04 7.32 7.06 1gofA1 THR 529 H -0.86 0.85 0.29 -0.55 8.28 8.01 1gofA1 THR 529 HA -0.43 0.15 0.90 -0.75 4.39 4.26 1gofA1 THR 529 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 1gofA1 THR 529 HG23 -0.40 0.03 -0.10 -0.04 1.22 0.71 1gofA1 PRO 530 HA -0.61 0.06 0.50 -0.51 4.44 3.87 1gofA1 PRO 530 HB2 -1.61 -0.07 0.08 -0.04 2.28 0.64 1gofA1 PRO 530 HB3 -0.48 0.03 0.08 -0.04 2.02 1.61 1gofA1 PRO 530 HG2 -0.53 0.20 0.13 -0.04 2.03 1.79 1gofA1 PRO 530 HG3 -0.36 0.02 0.00 -0.04 2.03 1.65 1gofA1 PRO 530 HD2 -0.44 0.16 0.23 -0.04 3.68 3.59 1gofA1 PRO 530 HD3 -0.43 0.28 0.35 -0.04 3.65 3.82 1gofA1 ASN 531 H -0.22 0.19 0.11 -0.55 8.53 8.07 1gofA1 ASN 531 HA 0.17 0.05 0.47 -0.75 4.76 4.69 1gofA1 ASN 531 HB2 -0.05 -0.07 -0.05 -0.04 2.88 2.67 1gofA1 ASN 531 HB3 -0.07 0.02 0.04 -0.04 2.79 2.74 1gofA1 ASN 531 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.91 1gofA1 ASN 531 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 1gofA1 TYR 532 H -0.44 0.02 -0.38 -0.55 8.29 6.93 1gofA1 TYR 532 HA -0.06 0.13 0.43 -0.75 4.56 4.31 1gofA1 TYR 532 HB2 -0.08 0.20 0.11 -0.04 3.06 3.25 1gofA1 TYR 532 HB3 -0.08 -0.06 0.07 -0.04 2.98 2.87 1gofA1 TYR 532 HD2 -0.11 0.03 -0.21 -0.04 7.15 6.81 1gofA1 TYR 532 HE2 -0.14 0.01 0.01 -0.04 6.85 6.70 1gofA1 LEU 533 H -0.19 0.39 -0.52 -0.55 8.37 7.50 1gofA1 LEU 533 HA -0.06 0.17 0.76 -0.75 4.35 4.47 1gofA1 LEU 533 HB2 -0.47 0.09 -0.01 -0.04 1.64 1.21 1gofA1 LEU 533 HB3 -0.31 -0.05 0.11 -0.04 1.64 1.35 1gofA1 LEU 533 HG 0.20 -0.08 -0.12 -0.04 1.64 1.60 1gofA1 LEU 533 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.76 1gofA1 LEU 533 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1gofA1 TYR 534 H -0.03 0.49 -0.16 -0.55 8.29 8.04 1gofA1 TYR 534 HA -0.03 0.13 0.91 -0.75 4.56 4.81 1gofA1 TYR 534 HB2 -0.07 0.04 0.02 -0.04 3.06 3.01 1gofA1 TYR 534 HB3 -0.05 0.03 -0.11 -0.04 2.98 2.81 1gofA1 TYR 534 HD2 -0.11 -0.03 -0.37 -0.04 7.15 6.60 1gofA1 TYR 534 HE2 -0.18 0.04 -0.18 -0.04 6.85 6.50 1gofA1 ASN 535 H 0.11 0.67 0.15 -0.55 8.53 8.93 1gofA1 ASN 535 HA 0.04 0.18 0.67 -0.75 4.76 4.89 1gofA1 ASN 535 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 1gofA1 ASN 535 HB3 0.02 0.03 -0.07 -0.04 2.79 2.74 1gofA1 ASN 535 HD21 0.03 -0.01 -0.21 -0.04 7.03 6.79 1gofA1 ASN 535 HD22 0.02 0.00 -0.20 -0.04 7.74 7.51 1gofA1 SER 536 H 0.02 0.16 0.13 -0.55 8.46 8.22 1gofA1 SER 536 HA 0.00 0.12 0.32 -0.75 4.49 4.18 1gofA1 SER 536 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 1gofA1 SER 536 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1gofA1 ASN 537 H 0.02 0.02 -0.31 -0.55 8.53 7.71 1gofA1 ASN 537 HA -0.00 0.14 0.54 -0.75 4.76 4.68 1gofA1 ASN 537 HB2 0.02 -0.06 -0.03 -0.04 2.88 2.77 1gofA1 ASN 537 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1gofA1 ASN 537 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1gofA1 ASN 537 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1gofA1 GLY 538 H 0.01 0.57 -0.25 -0.55 8.43 8.21 1gofA1 GLY 538 HA2 -0.11 0.02 0.27 -0.51 4.01 3.68 1gofA1 GLY 538 HA3 -0.05 0.11 0.46 -0.51 4.01 4.01 1gofA1 ASN 539 H 0.06 -0.10 -0.50 -0.55 8.53 7.45 1gofA1 ASN 539 HA 0.10 0.19 0.73 -0.75 4.76 5.03 1gofA1 ASN 539 HB2 0.04 -0.05 -0.12 -0.04 2.88 2.71 1gofA1 ASN 539 HB3 0.04 0.02 0.07 -0.04 2.79 2.89 1gofA1 ASN 539 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 1gofA1 ASN 539 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.59 1gofA1 LEU 540 H 0.08 0.11 0.13 -0.55 8.37 8.14 1gofA1 LEU 540 HA -0.14 0.25 0.60 -0.75 4.35 4.31 1gofA1 LEU 540 HB2 -0.01 -0.11 0.12 -0.04 1.64 1.60 1gofA1 LEU 540 HB3 -0.09 0.17 0.04 -0.04 1.64 1.72 1gofA1 LEU 540 HG 0.05 -0.06 0.06 -0.04 1.64 1.64 1gofA1 LEU 540 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 1gofA1 LEU 540 HD23 -0.37 0.02 -0.03 -0.04 0.89 0.47 1gofA1 ALA 541 H -0.09 0.63 0.11 -0.55 8.40 8.51 1gofA1 ALA 541 HA -0.00 -0.07 0.36 -0.75 4.34 3.88 1gofA1 ALA 541 HB3 -0.01 0.01 -0.24 -0.04 1.41 1.13 1gofA1 THR 542 H -0.01 0.01 0.10 -0.55 8.28 7.84 1gofA1 THR 542 HA -0.01 0.12 0.60 -0.75 4.39 4.35 1gofA1 THR 542 HB -0.00 -0.07 0.02 -0.04 4.32 4.23 1gofA1 THR 542 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 1gofA1 ARG 543 H -0.01 0.13 0.12 -0.55 8.46 8.15 1gofA1 ARG 543 HA -0.01 0.18 0.73 -0.75 4.34 4.48 1gofA1 ARG 543 HB2 -0.01 -0.13 -0.00 -0.04 1.90 1.73 1gofA1 ARG 543 HB3 -0.00 0.18 -0.04 -0.04 1.80 1.90 1gofA1 ARG 543 HG2 -0.02 0.10 -0.13 -0.04 1.67 1.57 1gofA1 ARG 543 HG3 -0.02 0.00 -0.04 -0.04 1.67 1.57 1gofA1 ARG 543 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1gofA1 ARG 543 HD3 -0.00 -0.13 0.00 -0.04 3.22 3.05 1gofA1 PRO 544 HA 0.00 -0.03 0.24 -0.51 4.44 4.14 1gofA1 PRO 544 HB2 -0.01 0.03 -0.23 -0.04 2.28 2.03 1gofA1 PRO 544 HB3 -0.01 -0.04 -0.07 -0.04 2.02 1.86 1gofA1 PRO 544 HG2 -0.02 0.08 -0.10 -0.04 2.03 1.95 1gofA1 PRO 544 HG3 -0.03 -0.08 -0.07 -0.04 2.03 1.81 1gofA1 PRO 544 HD2 -0.02 0.27 -0.24 -0.04 3.68 3.65 1gofA1 PRO 544 HD3 -0.02 0.09 0.10 -0.04 3.65 3.78 1gofA1 LYS 545 H 0.01 0.01 0.25 -0.55 8.42 8.13 1gofA1 LYS 545 HA -0.00 0.23 0.82 -0.75 4.32 4.62 1gofA1 LYS 545 HB2 0.01 -0.12 0.05 -0.04 1.87 1.77 1gofA1 LYS 545 HB3 0.00 0.09 -0.05 -0.04 1.79 1.80 1gofA1 LYS 545 HG2 -0.00 0.14 -0.12 -0.04 1.46 1.43 1gofA1 LYS 545 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 1gofA1 LYS 545 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1gofA1 LYS 545 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1gofA1 LYS 545 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1gofA1 LYS 545 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 1gofA1 ILE 546 H 0.00 0.30 0.12 -0.55 8.25 8.12 1gofA1 ILE 546 HA 0.03 0.15 0.89 -0.75 4.18 4.49 1gofA1 ILE 546 HB -0.00 0.05 0.12 -0.04 1.89 2.01 1gofA1 ILE 546 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.37 1gofA1 ILE 546 HG13 -0.01 -0.06 -0.09 -0.04 1.21 1.02 1gofA1 ILE 546 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.79 1gofA1 ILE 546 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1gofA1 THR 547 H 0.03 0.37 0.10 -0.55 8.28 8.23 1gofA1 THR 547 HA 0.01 0.11 0.62 -0.75 4.39 4.37 1gofA1 THR 547 HB 0.01 -0.00 -0.02 -0.04 4.32 4.27 1gofA1 THR 547 HG23 0.02 0.00 -0.23 -0.04 1.22 0.96 1gofA1 ARG 548 H 0.03 0.37 0.20 -0.55 8.46 8.50 1gofA1 ARG 548 HA 0.01 0.22 0.70 -0.75 4.34 4.51 1gofA1 ARG 548 HB2 0.01 -0.02 -0.21 -0.04 1.90 1.64 1gofA1 ARG 548 HB3 0.01 -0.07 -0.15 -0.04 1.80 1.54 1gofA1 ARG 548 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 1gofA1 ARG 548 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 1gofA1 ARG 548 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.08 1gofA1 ARG 548 HD3 -0.00 -0.05 -0.19 -0.04 3.22 2.94 1gofA1 THR 549 H 0.01 0.28 0.13 -0.55 8.28 8.15 1gofA1 THR 549 HA 0.00 0.22 0.94 -0.75 4.39 4.80 1gofA1 THR 549 HB 0.02 0.13 0.07 -0.04 4.32 4.50 1gofA1 THR 549 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.04 1gofA1 SER 550 H -0.04 0.70 0.38 -0.55 8.46 8.95 1gofA1 SER 550 HA -0.02 0.03 0.50 -0.75 4.49 4.24 1gofA1 SER 550 HB2 -0.05 0.00 0.15 -0.04 3.95 4.02 1gofA1 SER 550 HB3 -0.05 0.04 0.24 -0.04 3.93 4.11 1gofA1 THR 551 H -0.02 0.21 -0.21 -0.55 8.28 7.71 1gofA1 THR 551 HA -0.01 0.12 0.58 -0.75 4.39 4.32 1gofA1 THR 551 HB -0.03 0.08 -0.24 -0.04 4.32 4.10 1gofA1 THR 551 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1gofA1 GLN 552 H 0.01 0.14 0.17 -0.55 8.47 8.24 1gofA1 GLN 552 HA 0.04 0.27 0.92 -0.75 4.36 4.84 1gofA1 GLN 552 HB2 0.04 -0.04 0.10 -0.04 2.15 2.21 1gofA1 GLN 552 HB3 0.07 0.12 0.28 -0.04 2.02 2.44 1gofA1 GLN 552 HG2 0.04 0.14 -0.01 -0.04 2.40 2.52 1gofA1 GLN 552 HG3 0.02 -0.05 -0.18 -0.04 2.39 2.14 1gofA1 GLN 552 HE21 0.04 -0.09 0.12 -0.04 6.97 6.99 1gofA1 GLN 552 HE22 0.06 -0.02 0.13 -0.04 7.69 7.82 1gofA1 SER 553 H 0.01 0.08 0.05 -0.55 8.46 8.05 1gofA1 SER 553 HA 0.01 0.28 0.84 -0.75 4.49 4.88 1gofA1 SER 553 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1gofA1 SER 553 HB3 0.00 -0.06 0.10 -0.04 3.93 3.93 1gofA1 VAL 554 H -0.01 0.74 0.28 -0.55 8.24 8.70 1gofA1 VAL 554 HA -0.03 0.04 0.80 -0.75 4.13 4.19 1gofA1 VAL 554 HB -0.03 -0.03 -0.40 -0.04 2.12 1.62 1gofA1 VAL 554 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.74 1gofA1 VAL 554 HG23 -0.05 0.07 -0.13 -0.04 0.95 0.80 1gofA1 LYS 555 H -0.03 0.12 0.17 -0.55 8.42 8.11 1gofA1 LYS 555 HA -0.03 0.11 0.74 -0.75 4.32 4.39 1gofA1 LYS 555 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.77 1gofA1 LYS 555 HB3 -0.03 0.24 0.03 -0.04 1.79 1.99 1gofA1 LYS 555 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1gofA1 LYS 555 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1gofA1 LYS 555 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1gofA1 LYS 555 HD3 -0.02 0.09 -0.01 -0.04 1.68 1.70 1gofA1 LYS 555 HE2 -0.02 0.12 -0.04 -0.04 2.99 3.01 1gofA1 LYS 555 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 1gofA1 VAL 556 H -0.03 0.44 0.28 -0.55 8.24 8.37 1gofA1 VAL 556 HA -0.07 0.03 0.34 -0.75 4.13 3.68 1gofA1 VAL 556 HB -0.06 0.12 -0.09 -0.04 2.12 2.06 1gofA1 VAL 556 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.84 1gofA1 VAL 556 HG23 -0.03 -0.03 0.11 -0.04 0.95 0.96 1gofA1 GLY 557 H -0.05 0.46 -0.13 -0.55 8.43 8.17 1gofA1 GLY 557 HA2 -0.03 -0.06 0.29 -0.51 4.01 3.70 1gofA1 GLY 557 HA3 -0.03 0.08 0.69 -0.51 4.01 4.24 1gofA1 GLY 558 H -0.04 0.57 -0.29 -0.55 8.43 8.12 1gofA1 GLY 558 HA2 -0.04 -0.02 0.47 -0.51 4.01 3.91 1gofA1 GLY 558 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 1gofA1 ARG 559 H -0.07 0.13 0.23 -0.55 8.46 8.20 1gofA1 ARG 559 HA -0.14 0.36 1.23 -0.75 4.34 5.03 1gofA1 ARG 559 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.80 1gofA1 ARG 559 HB3 -0.13 -0.02 0.03 -0.04 1.80 1.63 1gofA1 ARG 559 HG2 -0.06 -0.00 -0.23 -0.04 1.67 1.34 1gofA1 ARG 559 HG3 -0.05 0.05 -0.31 -0.04 1.67 1.33 1gofA1 ARG 559 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1gofA1 ARG 559 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.02 1gofA1 ILE 560 H -0.48 0.69 0.35 -0.55 8.25 8.27 1gofA1 ILE 560 HA -0.22 0.06 0.75 -0.75 4.18 4.02 1gofA1 ILE 560 HB -1.02 0.02 -0.03 -0.04 1.89 0.82 1gofA1 ILE 560 HG12 -0.11 0.02 -0.13 -0.04 1.49 1.24 1gofA1 ILE 560 HG13 -0.17 -0.05 -0.55 -0.04 1.21 0.40 1gofA1 ILE 560 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1gofA1 ILE 560 HD13 0.07 0.01 -0.22 -0.04 0.88 0.71 1gofA1 THR 561 H -0.16 0.13 0.23 -0.55 8.28 7.92 1gofA1 THR 561 HA -0.13 0.40 1.29 -0.75 4.39 5.20 1gofA1 THR 561 HB -0.06 -0.06 0.11 -0.04 4.32 4.26 1gofA1 THR 561 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1gofA1 ILE 562 H 0.03 0.86 0.42 -0.55 8.25 9.01 1gofA1 ILE 562 HA 0.03 0.26 0.94 -0.75 4.18 4.66 1gofA1 ILE 562 HB 0.09 0.09 0.02 -0.04 1.89 2.05 1gofA1 ILE 562 HG12 0.20 0.04 -0.10 -0.04 1.49 1.58 1gofA1 ILE 562 HG13 0.23 -0.10 -0.25 -0.04 1.21 1.05 1gofA1 ILE 562 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.74 1gofA1 ILE 562 HD13 0.12 -0.00 -0.20 -0.04 0.88 0.76 1gofA1 SER 563 H 0.05 0.41 0.38 -0.55 8.46 8.75 1gofA1 SER 563 HA 0.10 0.37 1.27 -0.75 4.49 5.47 1gofA1 SER 563 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 1gofA1 SER 563 HB3 0.02 0.10 0.16 -0.04 3.93 4.17 1gofA1 THR 564 H 0.14 0.59 0.38 -0.55 8.28 8.83 1gofA1 THR 564 HA 0.05 0.13 1.01 -0.75 4.39 4.82 1gofA1 THR 564 HB 0.05 -0.09 0.20 -0.04 4.32 4.44 1gofA1 THR 564 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1gofA1 ASP 565 H 0.04 0.28 0.32 -0.55 8.40 8.48 1gofA1 ASP 565 HA 0.03 0.19 0.72 -0.75 4.63 4.82 1gofA1 ASP 565 HB2 0.02 0.02 0.15 -0.04 2.71 2.85 1gofA1 ASP 565 HB3 0.02 0.01 0.03 -0.04 2.70 2.71 1gofA1 SER 566 H 0.06 0.31 0.03 -0.55 8.46 8.31 1gofA1 SER 566 HA 0.04 0.13 0.71 -0.75 4.49 4.62 1gofA1 SER 566 HB2 0.02 -0.00 0.12 -0.04 3.95 4.05 1gofA1 SER 566 HB3 0.02 0.12 -0.04 -0.04 3.93 3.99 1gofA1 SER 567 H 0.05 0.13 0.14 -0.55 8.46 8.24 1gofA1 SER 567 HA 0.23 0.02 0.55 -0.75 4.49 4.55 1gofA1 SER 567 HB2 0.12 0.08 0.06 -0.04 3.95 4.16 1gofA1 SER 567 HB3 0.08 -0.01 0.12 -0.04 3.93 4.08 1gofA1 ILE 568 H 0.07 0.15 0.18 -0.55 8.25 8.10 1gofA1 ILE 568 HA -0.07 0.11 0.78 -0.75 4.18 4.25 1gofA1 ILE 568 HB -0.21 0.12 0.01 -0.04 1.89 1.77 1gofA1 ILE 568 HG12 -0.49 0.02 -0.05 -0.04 1.49 0.93 1gofA1 ILE 568 HG13 -1.17 -0.05 -0.01 -0.04 1.21 -0.06 1gofA1 ILE 568 HG23 -0.07 0.03 -0.33 -0.04 0.93 0.52 1gofA1 ILE 568 HD13 -0.50 0.01 -0.18 -0.04 0.88 0.17 1gofA1 SER 569 H -0.07 0.60 0.31 -0.55 8.46 8.75 1gofA1 SER 569 HA -0.02 0.15 0.89 -0.75 4.49 4.76 1gofA1 SER 569 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 1gofA1 SER 569 HB3 -0.01 -0.08 -0.09 -0.04 3.93 3.71 1gofA1 LYS 570 H -0.09 0.28 0.23 -0.55 8.42 8.28 1gofA1 LYS 570 HA -0.07 0.19 0.82 -0.75 4.32 4.51 1gofA1 LYS 570 HB2 -0.06 -0.06 -0.04 -0.04 1.87 1.67 1gofA1 LYS 570 HB3 -0.06 0.09 -0.09 -0.04 1.79 1.69 1gofA1 LYS 570 HG2 -0.03 0.06 0.02 -0.04 1.46 1.46 1gofA1 LYS 570 HG3 -0.04 0.00 -0.42 -0.04 1.46 0.97 1gofA1 LYS 570 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1gofA1 LYS 570 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.60 1gofA1 LYS 570 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.81 1gofA1 LYS 570 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 1gofA1 ALA 571 H -0.08 0.37 0.27 -0.55 8.40 8.40 1gofA1 ALA 571 HA -0.08 0.24 0.89 -0.75 4.34 4.65 1gofA1 ALA 571 HB3 -0.19 -0.00 -0.12 -0.04 1.41 1.06 1gofA1 SER 572 H -0.02 0.68 0.38 -0.55 8.46 8.96 1gofA1 SER 572 HA -0.05 0.14 0.90 -0.75 4.49 4.73 1gofA1 SER 572 HB2 0.03 0.03 0.05 -0.04 3.95 4.01 1gofA1 SER 572 HB3 -0.02 -0.06 -0.35 -0.04 3.93 3.46 1gofA1 LEU 573 H 0.04 0.66 0.38 -0.55 8.37 8.90 1gofA1 LEU 573 HA 0.14 0.31 1.01 -0.75 4.35 5.06 1gofA1 LEU 573 HB2 -0.07 -0.04 0.18 -0.04 1.64 1.67 1gofA1 LEU 573 HB3 0.22 0.02 -0.06 -0.04 1.64 1.78 1gofA1 LEU 573 HG -0.25 -0.05 -0.17 -0.04 1.64 1.14 1gofA1 LEU 573 HD13 -0.41 -0.01 -0.13 -0.04 0.93 0.34 1gofA1 LEU 573 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 1gofA1 ILE 574 H 0.32 0.73 0.32 -0.55 8.25 9.08 1gofA1 ILE 574 HA 0.24 0.34 1.06 -0.75 4.18 5.06 1gofA1 ILE 574 HB 0.28 -0.05 0.06 -0.04 1.89 2.14 1gofA1 ILE 574 HG12 0.13 0.04 -0.11 -0.04 1.49 1.51 1gofA1 ILE 574 HG13 0.19 -0.10 -0.52 -0.04 1.21 0.73 1gofA1 ILE 574 HG23 0.04 0.04 -0.09 -0.04 0.93 0.88 1gofA1 ILE 574 HD13 -0.06 0.04 -0.37 -0.04 0.88 0.45 1gofA1 ARG 575 H -0.37 0.55 0.33 -0.55 8.46 8.41 1gofA1 ARG 575 HA -0.92 0.05 0.65 -0.75 4.34 3.36 1gofA1 ARG 575 HB2 -2.25 -0.06 0.12 -0.04 1.90 -0.33 1gofA1 ARG 575 HB3 -0.59 0.05 0.20 -0.04 1.80 1.42 1gofA1 ARG 575 HG2 -0.44 0.08 0.02 -0.04 1.67 1.29 1gofA1 ARG 575 HG3 -1.31 0.02 0.04 -0.04 1.67 0.38 1gofA1 ARG 575 HD2 -0.66 -0.05 -0.06 -0.04 3.22 2.41 1gofA1 ARG 575 HD3 -0.30 0.14 0.05 -0.04 3.22 3.07 1gofA1 TYR 576 H -0.01 0.41 0.34 -0.55 8.29 8.47 1gofA1 TYR 576 HA -0.01 -0.01 0.38 -0.75 4.56 4.16 1gofA1 TYR 576 HB2 0.00 0.05 0.19 -0.04 3.06 3.26 1gofA1 TYR 576 HB3 0.00 0.03 0.05 -0.04 2.98 3.01 1gofA1 TYR 576 HD2 0.06 0.05 -0.28 -0.04 7.15 6.94 1gofA1 TYR 576 HE2 0.05 0.03 -0.16 -0.04 6.85 6.74 1gofA1 GLY 577 H 0.10 0.09 0.23 -0.55 8.43 8.31 1gofA1 GLY 577 HA2 0.03 0.06 0.78 -0.51 4.01 4.36 1gofA1 GLY 577 HA3 0.04 0.03 0.41 -0.51 4.01 3.98 1gofA1 THR 578 H 0.03 0.25 0.40 -0.55 8.28 8.40 1gofA1 THR 578 HA 0.04 0.18 0.93 -0.75 4.39 4.79 1gofA1 THR 578 HB 0.11 0.03 0.06 -0.04 4.32 4.48 1gofA1 THR 578 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.04 1gofA1 ALA 579 H -0.08 0.65 0.42 -0.55 8.40 8.85 1gofA1 ALA 579 HA -0.07 0.47 1.11 -0.75 4.34 5.10 1gofA1 ALA 579 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.21 1gofA1 THR 580 H -0.14 0.57 0.35 -0.55 8.28 8.51 1gofA1 THR 580 HA -0.25 0.19 0.53 -0.75 4.39 4.11 1gofA1 THR 580 HB -0.27 0.03 0.21 -0.04 4.32 4.25 1gofA1 THR 580 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 1gofA1 HIS 581 H -0.45 0.29 0.26 -0.55 8.41 7.97 1gofA1 HIS 581 HA -0.46 -0.03 0.49 -0.75 4.63 3.88 1gofA1 HIS 581 HB2 -0.58 0.16 -0.19 -0.04 3.26 2.61 1gofA1 HIS 581 HB3 -1.09 -0.01 0.32 -0.04 3.20 2.37 1gofA1 HIS 581 HD2 -0.44 -0.02 0.12 -0.04 6.97 6.58 1gofA1 HIS 581 HE1 -1.03 -0.07 0.12 -0.04 7.75 6.73 1gofA1 THR 582 H -0.24 0.12 -0.22 -0.55 8.28 7.39 1gofA1 THR 582 HA -0.20 0.05 0.29 -0.75 4.39 3.77 1gofA1 THR 582 HB -0.27 0.09 0.10 -0.04 4.32 4.20 1gofA1 THR 582 HG23 -0.11 0.01 -0.12 -0.04 1.22 0.96 1gofA1 VAL 583 H -0.20 0.47 -0.24 -0.55 8.24 7.73 1gofA1 VAL 583 HA -0.12 0.13 0.81 -0.75 4.13 4.19 1gofA1 VAL 583 HB -0.09 0.06 0.28 -0.04 2.12 2.33 1gofA1 VAL 583 HG13 -0.02 -0.03 0.06 -0.04 0.97 0.93 1gofA1 VAL 583 HG23 -0.06 0.05 0.03 -0.04 0.95 0.92 1gofA1 ASN 584 H -0.12 0.29 0.23 -0.55 8.53 8.38 1gofA1 ASN 584 HA -0.04 0.25 0.91 -0.75 4.76 5.13 1gofA1 ASN 584 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 1gofA1 ASN 584 HB3 -0.04 0.04 0.30 -0.04 2.79 3.05 1gofA1 ASN 584 HD21 0.03 -0.18 0.19 -0.04 7.03 7.03 1gofA1 ASN 584 HD22 0.02 0.15 0.16 -0.04 7.74 8.03 1gofA1 THR 585 H -0.04 0.19 0.27 -0.55 8.28 8.15 1gofA1 THR 585 HA -0.19 0.26 0.86 -0.75 4.39 4.57 1gofA1 THR 585 HB -0.07 -0.01 0.34 -0.04 4.32 4.53 1gofA1 THR 585 HG23 -0.10 -0.02 0.15 -0.04 1.22 1.22 1gofA1 ASP 586 H -0.01 -0.07 0.01 -0.55 8.40 7.79 1gofA1 ASP 586 HA 0.01 0.16 0.71 -0.75 4.63 4.76 1gofA1 ASP 586 HB2 0.02 -0.21 0.29 -0.04 2.71 2.77 1gofA1 ASP 586 HB3 0.00 0.39 0.18 -0.04 2.70 3.23 1gofA1 GLN 587 H 0.00 -0.06 0.06 -0.55 8.47 7.92 1gofA1 GLN 587 HA -0.09 0.30 0.42 -0.75 4.36 4.23 1gofA1 GLN 587 HB2 0.02 0.01 0.16 -0.04 2.15 2.29 1gofA1 GLN 587 HB3 0.01 -0.13 0.17 -0.04 2.02 2.03 1gofA1 GLN 587 HG2 0.03 0.09 0.16 -0.04 2.40 2.65 1gofA1 GLN 587 HG3 0.08 -0.01 -0.12 -0.04 2.39 2.30 1gofA1 GLN 587 HE21 0.06 0.22 0.05 -0.04 6.97 7.26 1gofA1 GLN 587 HE22 0.03 0.13 0.14 -0.04 7.69 7.95 1gofA1 ARG 588 H -0.06 0.27 0.37 -0.55 8.46 8.49 1gofA1 ARG 588 HA 0.13 0.16 0.46 -0.75 4.34 4.34 1gofA1 ARG 588 HB2 0.20 -0.10 0.18 -0.04 1.90 2.15 1gofA1 ARG 588 HB3 0.18 0.21 0.32 -0.04 1.80 2.47 1gofA1 ARG 588 HG2 -0.07 0.16 -0.20 -0.04 1.67 1.51 1gofA1 ARG 588 HG3 -0.01 -0.16 -0.13 -0.04 1.67 1.33 1gofA1 ARG 588 HD2 0.44 -0.04 0.01 -0.04 3.22 3.60 1gofA1 ARG 588 HD3 0.40 -0.07 0.01 -0.04 3.22 3.52 1gofA1 ARG 589 H 0.17 0.37 0.23 -0.55 8.46 8.68 1gofA1 ARG 589 HA 0.28 0.36 1.27 -0.75 4.34 5.50 1gofA1 ARG 589 HB2 0.14 -0.03 -0.09 -0.04 1.90 1.88 1gofA1 ARG 589 HB3 0.15 0.10 0.03 -0.04 1.80 2.05 1gofA1 ARG 589 HG2 0.11 -0.15 -0.49 -0.04 1.67 1.10 1gofA1 ARG 589 HG3 0.12 0.01 -0.12 -0.04 1.67 1.65 1gofA1 ARG 589 HD2 0.07 0.06 -0.09 -0.04 3.22 3.22 1gofA1 ARG 589 HD3 0.14 0.23 0.07 -0.04 3.22 3.61 1gofA1 ILE 590 H 0.26 0.88 0.40 -0.55 8.25 9.25 1gofA1 ILE 590 HA 0.11 0.02 1.06 -0.75 4.18 4.62 1gofA1 ILE 590 HB -0.04 -0.03 0.18 -0.04 1.89 1.96 1gofA1 ILE 590 HG12 0.08 -0.07 -0.10 -0.04 1.49 1.36 1gofA1 ILE 590 HG13 0.30 0.03 -0.32 -0.04 1.21 1.17 1gofA1 ILE 590 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 1gofA1 ILE 590 HD13 -0.43 0.01 -0.15 -0.04 0.88 0.27 1gofA1 PRO 591 HA -0.01 0.16 0.84 -0.51 4.44 4.92 1gofA1 PRO 591 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1gofA1 PRO 591 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1gofA1 PRO 591 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 1gofA1 PRO 591 HG3 0.05 0.09 0.14 -0.04 2.03 2.27 1gofA1 PRO 591 HD2 0.03 0.01 0.33 -0.04 3.68 4.01 1gofA1 PRO 591 HD3 0.06 0.15 0.29 -0.04 3.65 4.12 1gofA1 LEU 592 H -0.09 0.61 0.37 -0.55 8.37 8.72 1gofA1 LEU 592 HA -0.09 0.16 0.83 -0.75 4.35 4.50 1gofA1 LEU 592 HB2 -0.27 -0.02 -0.15 -0.04 1.64 1.17 1gofA1 LEU 592 HB3 -0.32 0.01 -0.17 -0.04 1.64 1.12 1gofA1 LEU 592 HG -0.24 0.01 -0.24 -0.04 1.64 1.12 1gofA1 LEU 592 HD13 -1.06 -0.01 -0.31 -0.04 0.93 -0.48 1gofA1 LEU 592 HD23 -0.26 0.02 -0.18 -0.04 0.89 0.43 1gofA1 THR 593 H 0.01 0.20 0.18 -0.55 8.28 8.12 1gofA1 THR 593 HA 0.01 0.09 0.79 -0.75 4.39 4.53 1gofA1 THR 593 HB 0.03 0.02 0.07 -0.04 4.32 4.40 1gofA1 THR 593 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1gofA1 LEU 594 H 0.04 0.18 0.13 -0.55 8.37 8.17 1gofA1 LEU 594 HA 0.17 0.32 0.87 -0.75 4.35 4.96 1gofA1 LEU 594 HB2 0.07 0.00 -0.01 -0.04 1.64 1.67 1gofA1 LEU 594 HB3 0.19 -0.00 -0.13 -0.04 1.64 1.66 1gofA1 LEU 594 HG -0.02 0.01 -0.30 -0.04 1.64 1.29 1gofA1 LEU 594 HD13 -0.17 0.01 -0.33 -0.04 0.93 0.40 1gofA1 LEU 594 HD23 0.14 0.02 -0.24 -0.04 0.89 0.78 1gofA1 THR 595 H 0.15 0.70 0.36 -0.55 8.28 8.94 1gofA1 THR 595 HA 0.06 0.08 0.69 -0.75 4.39 4.47 1gofA1 THR 595 HB 0.05 -0.04 0.16 -0.04 4.32 4.45 1gofA1 THR 595 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1gofA1 ASN 596 H 0.06 0.19 0.11 -0.55 8.53 8.35 1gofA1 ASN 596 HA -0.13 0.17 0.82 -0.75 4.76 4.86 1gofA1 ASN 596 HB2 0.11 0.08 0.12 -0.04 2.88 3.16 1gofA1 ASN 596 HB3 0.01 0.02 0.23 -0.04 2.79 3.01 1gofA1 ASN 596 HD21 -0.03 -0.06 0.05 -0.04 7.03 6.95 1gofA1 ASN 596 HD22 0.02 0.07 0.06 -0.04 7.74 7.84 1gofA1 ASN 597 H -0.24 0.71 0.24 -0.55 8.53 8.68 1gofA1 ASN 597 HA -0.07 0.10 0.62 -0.75 4.76 4.66 1gofA1 ASN 597 HB2 -0.13 0.06 -0.13 -0.04 2.88 2.64 1gofA1 ASN 597 HB3 -0.07 -0.01 0.10 -0.04 2.79 2.77 1gofA1 ASN 597 HD21 -0.03 -0.02 -0.23 -0.04 7.03 6.71 1gofA1 ASN 597 HD22 -0.05 -0.00 -0.30 -0.04 7.74 7.35 1gofA1 GLY 598 H -0.20 -0.04 -0.27 -0.55 8.43 7.38 1gofA1 GLY 598 HA2 -0.11 -0.06 0.33 -0.51 4.01 3.66 1gofA1 GLY 598 HA3 -0.08 0.15 0.40 -0.51 4.01 3.97 1gofA1 GLY 599 H -0.07 0.10 0.13 -0.55 8.43 8.04 1gofA1 GLY 599 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1gofA1 GLY 599 HA3 -0.06 0.16 0.39 -0.51 4.01 3.99 1gofA1 ASN 600 H -0.16 -0.04 -0.18 -0.55 8.53 7.60 1gofA1 ASN 600 HA -0.06 -0.03 0.21 -0.75 4.76 4.13 1gofA1 ASN 600 HB2 0.02 0.29 -0.32 -0.04 2.88 2.83 1gofA1 ASN 600 HB3 0.11 0.06 0.02 -0.04 2.79 2.94 1gofA1 ASN 600 HD21 0.04 -0.06 -0.21 -0.04 7.03 6.76 1gofA1 ASN 600 HD22 0.03 0.15 -0.30 -0.04 7.74 7.58 1gofA1 SER 601 H -0.43 0.08 -0.30 -0.55 8.46 7.27 1gofA1 SER 601 HA -0.01 0.30 0.97 -0.75 4.49 4.99 1gofA1 SER 601 HB2 -0.07 0.05 -0.10 -0.04 3.95 3.79 1gofA1 SER 601 HB3 -0.13 0.10 -0.05 -0.04 3.93 3.80 1gofA1 TYR 602 H 0.13 0.83 0.36 -0.55 8.29 9.07 1gofA1 TYR 602 HA 0.02 0.23 0.83 -0.75 4.56 4.88 1gofA1 TYR 602 HB2 0.07 -0.00 -0.03 -0.04 3.06 3.06 1gofA1 TYR 602 HB3 0.08 0.05 0.06 -0.04 2.98 3.13 1gofA1 TYR 602 HD2 0.03 0.08 -0.28 -0.04 7.15 6.94 1gofA1 TYR 602 HE2 0.02 0.06 -0.05 -0.04 6.85 6.83 1gofA1 SER 603 H 0.14 0.49 0.41 -0.55 8.46 8.95 1gofA1 SER 603 HA -0.14 0.42 1.20 -0.75 4.49 5.22 1gofA1 SER 603 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 1gofA1 SER 603 HB3 -0.08 0.01 0.00 -0.04 3.93 3.83 1gofA1 PHE 604 H -0.47 0.59 0.40 -0.55 8.34 8.31 1gofA1 PHE 604 HA 0.00 0.16 0.69 -0.75 4.62 4.72 1gofA1 PHE 604 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 1gofA1 PHE 604 HB3 0.00 0.04 -0.12 -0.04 3.06 2.94 1gofA1 PHE 604 HD2 -0.02 0.02 -0.55 -0.04 7.28 6.69 1gofA1 PHE 604 HE2 -0.04 -0.00 -0.25 -0.04 7.38 7.05 1gofA1 PHE 604 HZ -0.02 0.02 -0.20 -0.04 7.32 7.08 1gofA1 GLN 605 H 0.17 0.19 0.19 -0.55 8.47 8.47 1gofA1 GLN 605 HA 0.01 0.36 0.99 -0.75 4.36 4.96 1gofA1 GLN 605 HB2 0.03 -0.10 0.03 -0.04 2.15 2.07 1gofA1 GLN 605 HB3 0.03 -0.06 -0.05 -0.04 2.02 1.91 1gofA1 GLN 605 HG2 -0.01 0.22 -0.22 -0.04 2.40 2.35 1gofA1 GLN 605 HG3 -0.02 -0.09 -0.14 -0.04 2.39 2.10 1gofA1 GLN 605 HE21 -0.02 -0.17 0.05 -0.04 6.97 6.79 1gofA1 GLN 605 HE22 -0.02 0.93 0.17 -0.04 7.69 8.72 1gofA1 VAL 606 H 0.02 0.67 0.17 -0.55 8.24 8.55 1gofA1 VAL 606 HA -0.05 0.10 0.52 -0.75 4.13 3.95 1gofA1 VAL 606 HB -0.06 -0.03 0.06 -0.04 2.12 2.05 1gofA1 VAL 606 HG13 -0.20 0.04 -0.13 -0.04 0.97 0.64 1gofA1 VAL 606 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1gofA1 PRO 607 HA -0.04 0.03 0.38 -0.51 4.44 4.29 1gofA1 PRO 607 HB2 -0.08 0.02 0.04 -0.04 2.28 2.22 1gofA1 PRO 607 HB3 -0.06 0.00 0.11 -0.04 2.02 2.04 1gofA1 PRO 607 HG2 -0.07 0.05 0.03 -0.04 2.03 2.00 1gofA1 PRO 607 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 1gofA1 PRO 607 HD2 -0.19 0.11 0.13 -0.04 3.68 3.69 1gofA1 PRO 607 HD3 -0.09 0.23 0.21 -0.04 3.65 3.96 1gofA1 SER 608 H -0.05 0.13 0.17 -0.55 8.46 8.16 1gofA1 SER 608 HA -0.05 0.16 0.43 -0.75 4.49 4.28 1gofA1 SER 608 HB2 -0.04 0.02 0.07 -0.04 3.95 3.96 1gofA1 SER 608 HB3 -0.04 0.06 0.10 -0.04 3.93 4.01 1gofA1 ASP 609 H -0.08 0.04 -0.21 -0.55 8.40 7.60 1gofA1 ASP 609 HA -0.09 0.12 0.66 -0.75 4.63 4.57 1gofA1 ASP 609 HB2 -0.13 0.06 0.09 -0.04 2.71 2.69 1gofA1 ASP 609 HB3 -0.17 0.01 0.14 -0.04 2.70 2.64 1gofA1 SER 610 H -0.05 0.20 0.16 -0.55 8.46 8.22 1gofA1 SER 610 HA -0.00 0.32 0.32 -0.75 4.49 4.37 1gofA1 SER 610 HB2 0.03 0.16 0.19 -0.04 3.95 4.29 1gofA1 SER 610 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 1gofA1 GLY 611 H -0.12 -0.07 -0.43 -0.55 8.43 7.26 1gofA1 GLY 611 HA2 0.04 0.20 0.38 -0.51 4.01 4.12 1gofA1 GLY 611 HA3 -0.18 -0.15 -0.26 -0.51 4.01 2.91 1gofA1 VAL 612 H -0.14 0.06 -0.42 -0.55 8.24 7.19 1gofA1 VAL 612 HA 0.06 0.21 0.64 -0.75 4.13 4.28 1gofA1 VAL 612 HB -0.10 0.01 0.12 -0.04 2.12 2.11 1gofA1 VAL 612 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 1gofA1 VAL 612 HG23 -0.33 0.01 -0.00 -0.04 0.95 0.59 1gofA1 ALA 613 H -0.02 0.45 -0.00 -0.55 8.40 8.28 1gofA1 ALA 613 HA 0.02 0.12 0.47 -0.75 4.34 4.19 1gofA1 ALA 613 HB3 -0.22 -0.02 -0.00 -0.04 1.41 1.13 1gofA1 LEU 614 H 0.48 0.41 -0.43 -0.55 8.37 8.28 1gofA1 LEU 614 HA 0.21 0.27 0.35 -0.75 4.35 4.42 1gofA1 LEU 614 HB2 0.33 -0.03 -0.03 -0.04 1.64 1.86 1gofA1 LEU 614 HB3 0.21 0.08 -0.21 -0.04 1.64 1.67 1gofA1 LEU 614 HG 0.29 0.08 -0.14 -0.04 1.64 1.83 1gofA1 LEU 614 HD13 0.17 -0.02 0.00 -0.04 0.93 1.05 1gofA1 LEU 614 HD23 0.19 0.01 -0.30 -0.04 0.89 0.74 1gofA1 PRO 615 HA 0.21 0.07 0.26 -0.51 4.44 4.47 1gofA1 PRO 615 HB2 0.07 0.06 0.10 -0.04 2.28 2.47 1gofA1 PRO 615 HB3 0.06 -0.14 -0.04 -0.04 2.02 1.87 1gofA1 PRO 615 HG2 0.08 -0.12 0.05 -0.04 2.03 2.01 1gofA1 PRO 615 HG3 0.06 -0.03 -0.01 -0.04 2.03 2.01 1gofA1 PRO 615 HD2 0.14 0.10 0.16 -0.04 3.68 4.03 1gofA1 PRO 615 HD3 0.11 0.20 0.24 -0.04 3.65 4.15 1gofA1 GLY 616 H 0.13 0.56 0.41 -0.55 8.43 8.99 1gofA1 GLY 616 HA2 -0.05 -0.07 0.29 -0.51 4.01 3.67 1gofA1 GLY 616 HA3 0.08 0.22 0.81 -0.51 4.01 4.60 1gofA1 TYR 617 H 0.19 0.13 0.23 -0.55 8.29 8.28 1gofA1 TYR 617 HA 0.27 0.20 0.89 -0.75 4.56 5.16 1gofA1 TYR 617 HB2 -0.03 -0.03 0.16 -0.04 3.06 3.12 1gofA1 TYR 617 HB3 0.07 0.05 -0.04 -0.04 2.98 3.02 1gofA1 TYR 617 HD2 0.02 0.07 -0.03 -0.04 7.15 7.17 1gofA1 TYR 617 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 1gofA1 TRP 618 H 0.59 0.78 0.50 -0.55 7.97 9.29 1gofA1 TRP 618 HA 0.16 0.15 0.97 -0.75 4.62 5.14 1gofA1 TRP 618 HB2 0.10 -0.02 -0.11 -0.04 3.23 3.15 1gofA1 TRP 618 HB3 0.06 -0.04 -0.18 -0.04 3.23 3.03 1gofA1 TRP 618 HD1 0.08 0.05 -0.38 -0.04 7.22 6.93 1gofA1 TRP 618 HE1 0.06 0.44 -0.24 -0.04 10.20 10.42 1gofA1 TRP 618 HE3 0.06 -0.14 -0.57 -0.04 7.59 6.89 1gofA1 TRP 618 HZ2 0.08 0.07 -0.10 -0.04 7.44 7.46 1gofA1 TRP 618 HZ3 0.07 0.03 -0.19 -0.04 7.13 7.00 1gofA1 TRP 618 HH2 0.09 0.07 -0.08 -0.04 7.19 7.23 1gofA1 MET 619 H 0.11 0.80 0.34 -0.55 8.47 9.18 1gofA1 MET 619 HA -0.04 0.19 0.85 -0.75 4.52 4.77 1gofA1 MET 619 HB2 -0.02 0.03 0.18 -0.04 2.15 2.30 1gofA1 MET 619 HB3 -0.53 0.02 -0.10 -0.04 2.03 1.37 1gofA1 MET 619 HG2 -0.36 0.01 -0.06 -0.04 2.63 2.18 1gofA1 MET 619 HG3 -1.18 -0.05 -0.09 -0.04 2.56 1.21 1gofA1 MET 619 HE3 -0.39 0.01 -0.15 -0.04 2.10 1.53 1gofA1 LEU 620 H -0.09 0.88 0.43 -0.55 8.37 9.04 1gofA1 LEU 620 HA -0.01 0.25 1.03 -0.75 4.35 4.87 1gofA1 LEU 620 HB2 0.05 -0.02 -0.04 -0.04 1.64 1.59 1gofA1 LEU 620 HB3 0.01 0.02 0.15 -0.04 1.64 1.77 1gofA1 LEU 620 HG -0.03 0.00 -0.41 -0.04 1.64 1.16 1gofA1 LEU 620 HD13 -0.15 0.03 -0.12 -0.04 0.93 0.65 1gofA1 LEU 620 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.86 1gofA1 PHE 621 H 0.11 0.68 0.37 -0.55 8.34 8.94 1gofA1 PHE 621 HA -0.05 0.23 0.86 -0.75 4.62 4.91 1gofA1 PHE 621 HB2 -0.08 -0.02 0.07 -0.04 3.15 3.08 1gofA1 PHE 621 HB3 -0.11 0.02 -0.08 -0.04 3.06 2.85 1gofA1 PHE 621 HD2 -0.06 0.16 -0.14 -0.04 7.28 7.19 1gofA1 PHE 621 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.17 1gofA1 PHE 621 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 1gofA1 VAL 622 H 0.05 0.20 0.18 -0.55 8.24 8.11 1gofA1 VAL 622 HA -0.05 0.24 1.03 -0.75 4.13 4.59 1gofA1 VAL 622 HB -0.11 -0.01 0.00 -0.04 2.12 1.96 1gofA1 VAL 622 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1gofA1 VAL 622 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.74 1gofA1 MET 623 H -0.08 0.67 0.30 -0.55 8.47 8.81 1gofA1 MET 623 HA -0.07 0.37 0.65 -0.75 4.52 4.72 1gofA1 MET 623 HB2 -0.08 -0.08 -0.09 -0.04 2.15 1.86 1gofA1 MET 623 HB3 -0.09 0.04 -0.20 -0.04 2.03 1.74 1gofA1 MET 623 HG2 -0.20 0.17 -0.44 -0.04 2.63 2.13 1gofA1 MET 623 HG3 -0.12 0.00 -0.52 -0.04 2.56 1.89 1gofA1 MET 623 HE3 -0.06 0.02 -0.47 -0.04 2.10 1.55 1gofA1 ASN 624 H -0.05 0.48 0.18 -0.55 8.53 8.59 1gofA1 ASN 624 HA -0.03 0.12 0.77 -0.75 4.76 4.86 1gofA1 ASN 624 HB2 -0.01 0.03 0.22 -0.04 2.88 3.07 1gofA1 ASN 624 HB3 -0.02 0.08 0.07 -0.04 2.79 2.88 1gofA1 ASN 624 HD21 -0.01 0.15 0.06 -0.04 7.03 7.18 1gofA1 ASN 624 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1gofA1 SER 625 H -0.01 0.22 0.15 -0.55 8.46 8.28 1gofA1 SER 625 HA -0.02 0.10 0.30 -0.75 4.49 4.12 1gofA1 SER 625 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1gofA1 SER 625 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1gofA1 ALA 626 H -0.01 -0.01 -0.27 -0.55 8.40 7.56 1gofA1 ALA 626 HA -0.01 0.12 0.50 -0.75 4.34 4.19 1gofA1 ALA 626 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1gofA1 GLY 627 H -0.03 0.31 -0.39 -0.55 8.43 7.78 1gofA1 GLY 627 HA2 -0.06 0.02 0.17 -0.51 4.01 3.63 1gofA1 GLY 627 HA3 -0.03 0.14 0.58 -0.51 4.01 4.19 1gofA1 VAL 628 H -0.03 -0.16 -0.08 -0.55 8.24 7.42 1gofA1 VAL 628 HA -0.05 0.43 0.54 -0.75 4.13 4.29 1gofA1 VAL 628 HB -0.03 -0.21 0.12 -0.04 2.12 1.96 1gofA1 VAL 628 HG13 -0.02 0.07 -0.22 -0.04 0.97 0.75 1gofA1 VAL 628 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 1gofA1 PRO 629 HA -0.07 0.14 0.80 -0.51 4.44 4.80 1gofA1 PRO 629 HB2 -0.09 0.17 -0.01 -0.04 2.28 2.32 1gofA1 PRO 629 HB3 -0.42 -0.11 -0.01 -0.04 2.02 1.45 1gofA1 PRO 629 HG2 -0.13 0.12 0.01 -0.04 2.03 1.98 1gofA1 PRO 629 HG3 -0.82 -0.03 0.03 -0.04 2.03 1.16 1gofA1 PRO 629 HD2 -0.09 0.18 0.13 -0.04 3.68 3.87 1gofA1 PRO 629 HD3 -0.50 0.20 0.26 -0.04 3.65 3.57 1gofA1 SER 630 H 0.05 0.35 0.32 -0.55 8.46 8.64 1gofA1 SER 630 HA 0.01 0.18 0.51 -0.75 4.49 4.44 1gofA1 SER 630 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1gofA1 SER 630 HB3 0.00 -0.12 -0.01 -0.04 3.93 3.76 1gofA1 VAL 631 H 0.00 0.04 0.19 -0.55 8.24 7.93 1gofA1 VAL 631 HA 0.08 0.12 0.66 -0.75 4.13 4.23 1gofA1 VAL 631 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 1gofA1 VAL 631 HG13 0.01 0.00 0.07 -0.04 0.97 1.02 1gofA1 VAL 631 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.88 1gofA1 ALA 632 H -0.24 0.67 0.29 -0.55 8.40 8.57 1gofA1 ALA 632 HA -0.71 0.31 0.54 -0.75 4.34 3.73 1gofA1 ALA 632 HB3 -0.76 -0.06 0.01 -0.04 1.41 0.56 1gofA1 SER 633 H -0.21 0.45 0.42 -0.55 8.46 8.58 1gofA1 SER 633 HA -0.04 0.14 0.70 -0.75 4.49 4.54 1gofA1 SER 633 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1gofA1 SER 633 HB3 0.02 0.04 0.03 -0.04 3.93 3.97 1gofA1 THR 634 H 0.05 0.16 0.18 -0.55 8.28 8.13 1gofA1 THR 634 HA 0.22 0.24 0.91 -0.75 4.39 5.00 1gofA1 THR 634 HB 0.09 -0.04 0.12 -0.04 4.32 4.45 1gofA1 THR 634 HG23 0.20 -0.01 -0.16 -0.04 1.22 1.22 1gofA1 ILE 635 H 0.29 0.89 0.41 -0.55 8.25 9.30 1gofA1 ILE 635 HA 0.14 0.26 0.80 -0.75 4.18 4.61 1gofA1 ILE 635 HB 0.19 -0.01 -0.08 -0.04 1.89 1.94 1gofA1 ILE 635 HG12 0.11 -0.02 -0.61 -0.04 1.49 0.93 1gofA1 ILE 635 HG13 0.14 -0.05 -0.21 -0.04 1.21 1.04 1gofA1 ILE 635 HG23 0.07 -0.02 -0.36 -0.04 0.93 0.58 1gofA1 ILE 635 HD13 0.08 0.03 -0.06 -0.04 0.88 0.89 1gofA1 ARG 636 H 0.09 0.54 0.32 -0.55 8.46 8.86 1gofA1 ARG 636 HA -0.09 0.18 0.80 -0.75 4.34 4.48 1gofA1 ARG 636 HB2 -0.08 -0.02 0.05 -0.04 1.90 1.81 1gofA1 ARG 636 HB3 -0.03 -0.09 0.22 -0.04 1.80 1.85 1gofA1 ARG 636 HG2 -0.17 0.05 -0.22 -0.04 1.67 1.29 1gofA1 ARG 636 HG3 -0.66 0.01 -0.10 -0.04 1.67 0.88 1gofA1 ARG 636 HD2 -0.22 -0.02 -0.05 -0.04 3.22 2.90 1gofA1 ARG 636 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1gofA1 VAL 637 H 0.13 0.81 0.32 -0.55 8.24 8.95 1gofA1 VAL 637 HA -0.03 0.18 0.82 -0.75 4.13 4.34 1gofA1 VAL 637 HB 0.14 0.10 0.01 -0.04 2.12 2.32 1gofA1 VAL 637 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.63 1gofA1 VAL 637 HG23 -0.41 -0.02 -0.21 -0.04 0.95 0.27 1gofA1 THR 638 H -0.02 0.67 0.39 -0.55 8.28 8.77 1gofA1 THR 638 HA -0.00 0.17 0.77 -0.75 4.39 4.58 1gofA1 THR 638 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1gofA1 THR 638 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.95 1gofA1 GLN 639 H 0.00 0.16 0.07 -0.55 8.47 8.16 1gofA1 GLN 639 HA -0.01 0.19 0.73 -0.75 4.36 4.52 1gofA1 GLN 639 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.21 1gofA1 GLN 639 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 1gofA1 GLN 639 HG2 0.02 0.10 0.02 -0.04 2.40 2.50 1gofA1 GLN 639 HG3 0.00 -0.06 0.11 -0.04 2.39 2.40 1gofA1 GLN 639 HE21 -0.00 -0.02 0.10 -0.04 6.97 7.01 1gofA1 GLN 639 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63