============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TYR 6 0.840 43.222 38.657 44.025 -99.200 -91.000 TRP 8 1.040 37.459 39.182 43.143 -99.200 -91.000 TRP6 8 1.020 38.197 40.463 41.305 -99.200 -91.000 PHE 17 1.000 36.473 45.632 42.566 -99.200 -91.000 PHE 25 1.000 29.248 38.353 34.678 -99.200 -91.000 HIS 27 0.900 27.882 32.481 32.483 -99.200 -91.000 TRP 34 1.040 23.045 39.767 42.530 -99.200 -91.000 TRP6 34 1.020 23.746 38.283 44.228 -99.200 -91.000 PHE 49 1.000 22.478 33.402 63.537 -99.200 -91.000 TRP 50 1.040 23.053 43.645 65.711 -99.200 -91.000 TRP6 50 1.020 21.657 43.589 67.617 -99.200 -91.000 TYR 60 0.840 27.887 35.510 42.454 -99.200 -91.000 TYR 66 0.840 27.547 43.146 62.698 -99.200 -91.000 PHE 69 1.000 28.972 48.283 65.342 -99.200 -91.000 HIS 74 0.900 33.869 47.410 64.953 -99.200 -91.000 PHE 76 1.000 29.844 42.081 58.514 -99.200 -91.000 TRP 77 1.040 33.714 44.884 51.309 -99.200 -91.000 TRP6 77 1.020 32.190 45.445 49.589 -99.200 -91.000 HIS 86 0.900 20.531 32.340 57.920 -99.200 -91.000 TRP 90 1.040 17.162 31.460 59.171 -99.200 -91.000 TRP6 90 1.020 18.848 30.992 60.758 -99.200 -91.000 HIS 106 0.900 28.225 51.741 74.491 -99.200 -91.000 TYR 108 0.840 19.497 51.446 72.498 -99.200 -91.000 TRP 111 1.040 20.647 45.945 72.689 -99.200 -91.000 TRP6 111 1.020 21.659 47.497 71.228 -99.200 -91.000 PHE 114 1.000 19.195 50.247 67.256 -99.200 -91.000 PHE 129 1.000 19.735 36.013 47.573 -99.200 -91.000 TYR 130 0.840 21.114 32.844 51.024 -99.200 -91.000 PHE 141 1.000 26.509 18.276 29.914 -99.200 -91.000 PHE 172 1.000 39.782 17.340 32.292 -99.200 -91.000 TYR 175 0.840 39.774 15.122 23.948 -99.200 -91.000 PHE 176 1.000 38.146 7.416 21.493 -99.200 -91.000 PHE 182 1.000 38.068 21.029 25.636 -99.200 -91.000 TRP 183 1.040 39.199 21.753 34.220 -99.200 -91.000 TRP6 183 1.020 37.517 21.106 35.744 -99.200 -91.000 HIS 185 0.900 29.053 27.370 32.097 -99.200 -91.000 HIS 192 0.900 28.815 20.634 19.279 -99.200 -91.000 TRP 196 1.040 26.488 18.633 16.904 -99.200 -91.000 TRP6 196 1.020 28.636 19.212 16.102 -99.200 -91.000 HIS 202 0.900 32.994 18.797 13.534 -99.200 -91.000 TYR 210 0.840 29.997 7.544 19.812 -99.200 -91.000 HIS 225 0.900 24.687 2.327 24.147 -99.200 -91.000 PHE 234 1.000 25.389 18.405 24.952 -99.200 -91.000 PHE 238 1.000 21.098 25.472 15.909 -99.200 -91.000 PHE 240 1.000 19.256 20.046 15.829 -99.200 -91.000 TYR 243 0.840 19.439 25.677 10.403 -99.200 -91.000 TYR 244 0.840 13.086 19.502 11.627 -99.200 -91.000 PHE 252 1.000 27.836 32.997 6.945 -99.200 -91.000 PHE 280 1.000 19.886 19.635 11.070 -99.200 -91.000 TYR 282 0.840 26.126 23.213 14.462 -99.200 -91.000 TYR 290 0.840 44.859 28.968 11.936 -99.200 -91.000 TRP 299 1.040 39.679 23.602 6.594 -99.200 -91.000 TRP6 299 1.020 38.408 22.373 5.029 -99.200 -91.000 PHE 300 1.000 36.394 26.412 16.248 -99.200 -91.000 TYR 302 0.840 33.896 30.417 15.113 -99.200 -91.000 HIS 303 0.900 24.172 27.587 14.047 -99.200 -91.000 PHE 310 1.000 33.050 39.415 15.154 -99.200 -91.000 PHE 314 1.000 32.839 43.428 14.497 -99.200 -91.000 TYR 328 0.840 47.459 39.589 1.765 -99.200 -91.000 PHE 333 1.000 43.450 42.774 5.438 -99.200 -91.000 TRP 335 1.040 38.369 42.586 5.118 -99.200 -91.000 TRP6 335 1.020 38.112 40.328 4.468 -99.200 -91.000 TYR 338 0.840 42.478 38.091 1.962 -99.200 -91.000 HIS 350 0.900 22.876 39.890 2.568 -99.200 -91.000 PHE 352 1.000 28.726 37.701 8.789 -99.200 -91.000 HIS 353 0.900 21.440 36.488 15.923 -99.200 -91.000 HIS 359 0.900 26.692 44.310 26.587 -99.200 -91.000 PHE 361 1.000 29.418 41.711 30.967 -99.200 -91.000 HIS 394 0.900 44.843 43.571 30.330 -99.200 -91.000 PHE 395 1.000 42.505 36.423 31.344 -99.200 -91.000 TRP 398 1.040 48.192 37.364 33.698 -99.200 -91.000 TRP6 398 1.020 50.095 35.958 33.649 -99.200 -91.000 TYR 402 0.840 49.576 35.695 28.555 -99.200 -91.000 TRP 405 1.040 39.105 40.645 20.201 -99.200 -91.000 TRP6 405 1.020 38.022 42.710 20.550 -99.200 -91.000 TYR 414 0.840 32.528 31.641 34.956 -99.200 -91.000 TRP 418 1.040 31.153 31.231 39.228 -99.200 -91.000 TRP6 418 1.020 32.873 29.797 38.487 -99.200 -91.000 HIS 424 0.900 38.157 27.390 39.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6zA1 GLY 531 HA2 -0.05 0.06 0.11 -0.51 4.01 3.61 3h6zA1 GLY 531 HA3 -0.07 -0.06 0.20 -0.51 4.01 3.57 3h6zA1 ALA 532 H -0.05 0.13 0.10 -0.55 8.40 8.04 3h6zA1 ALA 532 HA -0.03 0.12 0.45 -0.75 4.34 4.12 3h6zA1 ALA 532 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 3h6zA1 MET 533 H -0.04 0.10 -0.30 -0.55 8.47 7.68 3h6zA1 MET 533 HA -0.03 0.19 0.76 -0.75 4.52 4.69 3h6zA1 MET 533 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.07 3h6zA1 MET 533 HB3 -0.03 0.02 0.02 -0.04 2.03 2.00 3h6zA1 MET 533 HG2 -0.02 0.03 -0.02 -0.04 2.63 2.58 3h6zA1 MET 533 HG3 -0.03 -0.06 -0.15 -0.04 2.56 2.28 3h6zA1 MET 533 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 3h6zA1 GLY 534 H -0.04 0.21 -0.25 -0.55 8.43 7.81 3h6zA1 GLY 534 HA2 -0.03 0.06 0.28 -0.51 4.01 3.80 3h6zA1 GLY 534 HA3 -0.03 0.11 0.66 -0.51 4.01 4.24 3h6zA1 SER 535 H -0.03 0.28 0.20 -0.55 8.46 8.37 3h6zA1 SER 535 HA 0.00 0.11 0.68 -0.75 4.49 4.52 3h6zA1 SER 535 HB2 -0.02 0.15 -0.34 -0.04 3.95 3.69 3h6zA1 SER 535 HB3 -0.02 -0.00 -0.12 -0.04 3.93 3.75 3h6zA1 TYR 536 H 0.08 0.50 0.30 -0.55 8.29 8.62 3h6zA1 TYR 536 HA -0.11 0.11 0.82 -0.75 4.56 4.63 3h6zA1 TYR 536 HB2 -0.14 -0.04 0.09 -0.04 3.06 2.93 3h6zA1 TYR 536 HB3 -0.21 0.01 -0.15 -0.04 2.98 2.60 3h6zA1 TYR 536 HD2 -0.43 -0.04 -0.20 -0.04 7.15 6.44 3h6zA1 TYR 536 HE2 -0.59 -0.04 -0.09 -0.04 6.85 6.09 3h6zA1 ASP 537 H -0.81 0.24 0.16 -0.55 8.40 7.45 3h6zA1 ASP 537 HA -0.18 0.13 0.85 -0.75 4.63 4.68 3h6zA1 ASP 537 HB2 -0.20 0.11 0.01 -0.04 2.71 2.58 3h6zA1 ASP 537 HB3 -0.28 0.00 0.06 -0.04 2.70 2.44 3h6zA1 TRP 538 H 0.12 0.17 0.09 -0.55 7.97 7.80 3h6zA1 TRP 538 HA -0.01 0.15 0.35 -0.75 4.62 4.36 3h6zA1 TRP 538 HB2 -0.11 -0.01 0.05 -0.04 3.23 3.12 3h6zA1 TRP 538 HB3 -0.22 0.02 -0.02 -0.04 3.23 2.97 3h6zA1 TRP 538 HD1 0.09 -0.01 -0.00 -0.04 7.22 7.26 3h6zA1 TRP 538 HE1 0.17 -0.10 -0.01 -0.04 10.20 10.21 3h6zA1 TRP 538 HE3 0.09 -0.02 -0.01 -0.04 7.59 7.60 3h6zA1 TRP 538 HZ2 0.14 0.06 -0.18 -0.04 7.44 7.42 3h6zA1 TRP 538 HZ3 0.37 0.05 0.00 -0.04 7.13 7.51 3h6zA1 TRP 538 HH2 0.14 0.09 0.12 -0.04 7.19 7.50 3h6zA1 LEU 539 H -0.08 0.03 -0.29 -0.55 8.37 7.48 3h6zA1 LEU 539 HA -0.27 -0.02 0.18 -0.75 4.35 3.49 3h6zA1 LEU 539 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 3h6zA1 LEU 539 HB3 -0.10 0.06 0.01 -0.04 1.64 1.57 3h6zA1 LEU 539 HG -0.02 0.06 -0.21 -0.04 1.64 1.42 3h6zA1 LEU 539 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3h6zA1 LEU 539 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 3h6zA1 PRO 540 HA -0.06 0.08 0.44 -0.51 4.44 4.39 3h6zA1 PRO 540 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 3h6zA1 PRO 540 HB3 -0.06 0.01 0.09 -0.04 2.02 2.03 3h6zA1 PRO 540 HG2 -0.12 0.06 0.02 -0.04 2.03 1.94 3h6zA1 PRO 540 HG3 -0.14 0.03 0.04 -0.04 2.03 1.92 3h6zA1 PRO 540 HD2 -0.25 0.18 -0.42 -0.04 3.68 3.14 3h6zA1 PRO 540 HD3 -0.15 0.06 0.01 -0.04 3.65 3.53 3h6zA1 ARG 541 H -0.12 0.53 -0.15 -0.55 8.46 8.17 3h6zA1 ARG 541 HA -0.09 0.10 0.48 -0.75 4.34 4.08 3h6zA1 ARG 541 HB2 0.06 -0.01 0.10 -0.04 1.90 2.01 3h6zA1 ARG 541 HB3 -0.31 -0.02 0.00 -0.04 1.80 1.43 3h6zA1 ARG 541 HG2 0.27 -0.02 -0.03 -0.04 1.67 1.85 3h6zA1 ARG 541 HG3 0.07 0.01 0.04 -0.04 1.67 1.76 3h6zA1 ARG 541 HD2 0.16 0.00 -0.03 -0.04 3.22 3.31 3h6zA1 ARG 541 HD3 0.15 -0.00 -0.02 -0.04 3.22 3.31 3h6zA1 LEU 542 H -0.45 0.27 -0.19 -0.55 8.37 7.45 3h6zA1 LEU 542 HA -1.01 0.01 0.27 -0.75 4.35 2.86 3h6zA1 LEU 542 HB2 -0.69 0.10 0.00 -0.04 1.64 1.01 3h6zA1 LEU 542 HB3 -1.67 0.01 -0.17 -0.04 1.64 -0.23 3h6zA1 LEU 542 HG -0.50 -0.09 -0.22 -0.04 1.64 0.79 3h6zA1 LEU 542 HD13 -0.90 -0.02 -0.12 -0.04 0.93 -0.15 3h6zA1 LEU 542 HD23 -0.87 0.01 -0.07 -0.04 0.89 -0.08 3h6zA1 SER 543 H -0.17 0.30 -0.57 -0.55 8.46 7.47 3h6zA1 SER 543 HA 0.28 0.10 0.42 -0.75 4.49 4.53 3h6zA1 SER 543 HB2 0.18 -0.03 0.14 -0.04 3.95 4.20 3h6zA1 SER 543 HB3 0.33 -0.06 -0.03 -0.04 3.93 4.13 3h6zA1 LYS 544 H 0.05 0.43 -0.35 -0.55 8.42 7.99 3h6zA1 LYS 544 HA 0.09 0.12 0.67 -0.75 4.32 4.45 3h6zA1 LYS 544 HB2 0.09 -0.07 -0.08 -0.04 1.87 1.77 3h6zA1 LYS 544 HB3 0.06 0.06 0.06 -0.04 1.79 1.93 3h6zA1 LYS 544 HG2 0.01 0.09 -0.09 -0.04 1.46 1.42 3h6zA1 LYS 544 HG3 0.05 0.25 0.12 -0.04 1.46 1.84 3h6zA1 LYS 544 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 3h6zA1 LYS 544 HD3 0.12 -0.08 -0.08 -0.04 1.68 1.60 3h6zA1 LYS 544 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 3h6zA1 LYS 544 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 3h6zA1 GLU 545 H 0.09 0.18 0.04 -0.55 8.60 8.37 3h6zA1 GLU 545 HA 0.12 0.16 0.53 -0.75 4.29 4.35 3h6zA1 GLU 545 HB2 0.07 -0.02 0.18 -0.04 2.09 2.28 3h6zA1 GLU 545 HB3 0.07 0.03 0.16 -0.04 1.99 2.21 3h6zA1 GLU 545 HG2 0.10 -0.02 -0.07 -0.04 2.34 2.31 3h6zA1 GLU 545 HG3 0.07 -0.00 0.01 -0.04 2.34 2.38 3h6zA1 ASN 546 H 0.15 0.01 0.17 -0.55 8.53 8.30 3h6zA1 ASN 546 HA 0.06 0.08 0.38 -0.75 4.76 4.53 3h6zA1 ASN 546 HB2 0.07 0.01 -0.37 -0.04 2.88 2.56 3h6zA1 ASN 546 HB3 0.10 -0.00 -0.16 -0.04 2.79 2.69 3h6zA1 ASN 546 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 3h6zA1 ASN 546 HD22 0.06 0.01 0.09 -0.04 7.74 7.85 3h6zA1 PHE 547 H 0.23 0.16 0.24 -0.55 8.34 8.42 3h6zA1 PHE 547 HA 0.04 0.07 0.68 -0.75 4.62 4.66 3h6zA1 PHE 547 HB2 0.04 0.05 0.13 -0.04 3.15 3.33 3h6zA1 PHE 547 HB3 0.01 0.13 0.28 -0.04 3.06 3.43 3h6zA1 PHE 547 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 3h6zA1 PHE 547 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.19 3h6zA1 PHE 547 HZ -0.85 -0.10 -0.11 -0.04 7.32 6.23 3h6zA1 ASN 548 H -0.24 0.32 0.24 -0.55 8.53 8.30 3h6zA1 ASN 548 HA -0.17 0.14 0.90 -0.75 4.76 4.88 3h6zA1 ASN 548 HB2 -0.06 0.02 -0.09 -0.04 2.88 2.71 3h6zA1 ASN 548 HB3 -0.11 0.08 0.03 -0.04 2.79 2.75 3h6zA1 ASN 548 HD21 -0.03 0.00 -0.09 -0.04 7.03 6.87 3h6zA1 ASN 548 HD22 -0.03 0.04 -0.13 -0.04 7.74 7.58 3h6zA1 ALA 549 H -0.22 0.24 0.18 -0.55 8.40 8.05 3h6zA1 ALA 549 HA -0.39 0.11 1.06 -0.75 4.34 4.37 3h6zA1 ALA 549 HB3 -0.31 -0.02 -0.01 -0.04 1.41 1.04 3h6zA1 ALA 550 H -0.05 0.59 0.25 -0.55 8.40 8.64 3h6zA1 ALA 550 HA -0.06 0.14 0.62 -0.75 4.34 4.28 3h6zA1 ALA 550 HB3 0.15 -0.00 0.04 -0.04 1.41 1.56 3h6zA1 PRO 551 HA -0.02 0.00 0.57 -0.51 4.44 4.48 3h6zA1 PRO 551 HB2 -0.03 -0.05 0.00 -0.04 2.28 2.16 3h6zA1 PRO 551 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 3h6zA1 PRO 551 HG2 -0.05 0.08 0.09 -0.04 2.03 2.11 3h6zA1 PRO 551 HG3 -0.01 0.09 0.14 -0.04 2.03 2.21 3h6zA1 PRO 551 HD2 -0.18 0.12 0.18 -0.04 3.68 3.76 3h6zA1 PRO 551 HD3 -0.08 0.23 0.33 -0.04 3.65 4.09 3h6zA1 VAL 552 H -0.29 0.22 0.13 -0.55 8.24 7.75 3h6zA1 VAL 552 HA -0.32 0.04 0.39 -0.75 4.13 3.48 3h6zA1 VAL 552 HB -1.09 -0.01 -0.01 -0.04 2.12 0.97 3h6zA1 VAL 552 HG13 -0.53 0.02 -0.24 -0.04 0.97 0.18 3h6zA1 VAL 552 HG23 -1.77 0.01 -0.12 -0.04 0.95 -0.96 3h6zA1 THR 553 H 0.03 0.03 -0.32 -0.55 8.28 7.47 3h6zA1 THR 553 HA 0.05 0.13 0.32 -0.75 4.39 4.13 3h6zA1 THR 553 HB 0.01 -0.03 -0.05 -0.04 4.32 4.21 3h6zA1 THR 553 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.12 3h6zA1 CYS 554 H -0.14 0.48 -0.60 -0.55 8.50 7.69 3h6zA1 CYS 554 HA -0.38 0.21 0.43 -0.75 4.58 4.09 3h6zA1 CYS 554 HB2 -1.14 0.05 -0.04 -0.04 2.97 1.80 3h6zA1 CYS 554 HB3 -2.17 -0.06 0.03 -0.04 2.97 0.72 3h6zA1 PHE 555 H 0.08 0.49 -0.32 -0.55 8.34 8.04 3h6zA1 PHE 555 HA 0.07 0.26 0.77 -0.75 4.62 4.96 3h6zA1 PHE 555 HB2 -0.24 0.01 0.24 -0.04 3.15 3.12 3h6zA1 PHE 555 HB3 -0.36 0.00 0.09 -0.04 3.06 2.75 3h6zA1 PHE 555 HD2 -0.10 0.19 -0.13 -0.04 7.28 7.20 3h6zA1 PHE 555 HE2 -0.06 0.00 -0.36 -0.04 7.38 6.93 3h6zA1 PHE 555 HZ 0.16 -0.04 -0.20 -0.04 7.32 7.19 3h6zA1 PRO 556 HA 0.07 0.05 0.19 -0.51 4.44 4.25 3h6zA1 PRO 556 HB2 0.09 0.00 -0.01 -0.04 2.28 2.32 3h6zA1 PRO 556 HB3 0.07 0.01 0.07 -0.04 2.02 2.12 3h6zA1 PRO 556 HG2 0.13 0.04 0.06 -0.04 2.03 2.21 3h6zA1 PRO 556 HG3 0.07 -0.00 0.07 -0.04 2.03 2.13 3h6zA1 PRO 556 HD2 0.16 0.15 0.29 -0.04 3.68 4.25 3h6zA1 PRO 556 HD3 0.05 0.29 0.07 -0.04 3.65 4.03 3h6zA1 HIS 557 H 0.34 0.08 -0.42 -0.55 8.41 7.86 3h6zA1 HIS 557 HA 0.09 0.13 0.68 -0.75 4.63 4.77 3h6zA1 HIS 557 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 3h6zA1 HIS 557 HB3 -0.06 -0.03 0.01 -0.04 3.20 3.08 3h6zA1 HIS 557 HD2 -0.24 -0.02 -0.10 -0.04 6.97 6.56 3h6zA1 HIS 557 HE1 -0.02 0.09 0.08 -0.04 7.75 7.86 3h6zA1 ALA 558 H -0.32 0.30 -0.15 -0.55 8.40 7.69 3h6zA1 ALA 558 HA -0.08 0.06 0.45 -0.75 4.34 4.01 3h6zA1 ALA 558 HB3 -0.16 0.02 0.11 -0.04 1.41 1.34 3h6zA1 PRO 559 HA 0.13 0.06 0.46 -0.51 4.44 4.58 3h6zA1 PRO 559 HB2 0.07 -0.03 -0.04 -0.04 2.28 2.24 3h6zA1 PRO 559 HB3 0.10 0.10 -0.08 -0.04 2.02 2.10 3h6zA1 PRO 559 HG2 0.19 -0.02 0.04 -0.04 2.03 2.21 3h6zA1 PRO 559 HG3 0.29 0.15 0.02 -0.04 2.03 2.44 3h6zA1 PRO 559 HD2 0.48 -0.00 0.17 -0.04 3.68 4.29 3h6zA1 PRO 559 HD3 0.41 0.16 0.22 -0.04 3.65 4.39 3h6zA1 GLY 560 H 0.10 0.16 0.16 -0.55 8.43 8.31 3h6zA1 GLY 560 HA2 0.12 -0.07 0.21 -0.51 4.01 3.76 3h6zA1 GLY 560 HA3 0.22 0.12 0.35 -0.51 4.01 4.20 3h6zA1 CYS 561 H 0.11 0.43 -0.37 -0.55 8.50 8.12 3h6zA1 CYS 561 HA 0.08 0.03 0.10 -0.75 4.58 4.04 3h6zA1 CYS 561 HB2 0.05 0.29 -0.04 -0.04 2.97 3.22 3h6zA1 CYS 561 HB3 0.08 -0.08 0.01 -0.04 2.97 2.94 3h6zA1 GLU 562 H 0.11 0.10 -0.15 -0.55 8.60 8.12 3h6zA1 GLU 562 HA 0.10 0.15 0.41 -0.75 4.29 4.19 3h6zA1 GLU 562 HB2 0.08 -0.06 0.09 -0.04 2.09 2.16 3h6zA1 GLU 562 HB3 0.07 0.01 -0.10 -0.04 1.99 1.93 3h6zA1 GLU 562 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 3h6zA1 GLU 562 HG3 0.07 0.06 0.02 -0.04 2.34 2.44 3h6zA1 VAL 563 H 0.13 0.07 -0.20 -0.55 8.24 7.69 3h6zA1 VAL 563 HA 0.11 0.04 0.27 -0.75 4.13 3.79 3h6zA1 VAL 563 HB 0.07 -0.05 0.03 -0.04 2.12 2.12 3h6zA1 VAL 563 HG13 0.08 0.04 -0.14 -0.04 0.97 0.91 3h6zA1 VAL 563 HG23 0.13 -0.01 -0.03 -0.04 0.95 1.00 3h6zA1 TRP 564 H 0.38 0.33 -0.72 -0.55 7.97 7.40 3h6zA1 TRP 564 HA 0.20 -0.02 0.21 -0.75 4.62 4.26 3h6zA1 TRP 564 HB2 0.10 0.41 0.04 -0.04 3.23 3.74 3h6zA1 TRP 564 HB3 0.06 0.01 -0.04 -0.04 3.23 3.22 3h6zA1 TRP 564 HD1 0.03 -0.04 -0.11 -0.04 7.22 7.05 3h6zA1 TRP 564 HE1 0.04 0.04 -0.02 -0.04 10.20 10.22 3h6zA1 TRP 564 HE3 0.21 0.06 -0.06 -0.04 7.59 7.77 3h6zA1 TRP 564 HZ2 0.18 0.07 -0.06 -0.04 7.44 7.59 3h6zA1 TRP 564 HZ3 0.33 -0.01 -0.09 -0.04 7.13 7.32 3h6zA1 TRP 564 HH2 0.37 -0.09 -0.05 -0.04 7.19 7.37 3h6zA1 ASP 565 H 0.19 0.37 -0.14 -0.55 8.40 8.28 3h6zA1 ASP 565 HA 0.09 0.10 0.46 -0.75 4.63 4.53 3h6zA1 ASP 565 HB2 0.07 -0.02 0.14 -0.04 2.71 2.86 3h6zA1 ASP 565 HB3 0.11 0.03 0.12 -0.04 2.70 2.92 3h6zA1 ASN 566 H 0.03 0.27 -0.53 -0.55 8.53 7.76 3h6zA1 ASN 566 HA -0.03 0.10 0.74 -0.75 4.76 4.82 3h6zA1 ASN 566 HB2 0.01 0.26 0.13 -0.04 2.88 3.24 3h6zA1 ASN 566 HB3 -0.03 -0.10 0.11 -0.04 2.79 2.72 3h6zA1 ASN 566 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 3h6zA1 ASN 566 HD22 -0.01 0.04 0.08 -0.04 7.74 7.80 3h6zA1 LEU 567 H -0.20 0.49 -0.14 -0.55 8.37 7.98 3h6zA1 LEU 567 HA -0.29 0.02 0.66 -0.75 4.35 4.00 3h6zA1 LEU 567 HB2 -0.59 0.19 0.12 -0.04 1.64 1.32 3h6zA1 LEU 567 HB3 -0.47 -0.08 -0.02 -0.04 1.64 1.04 3h6zA1 LEU 567 HG -0.52 0.02 0.02 -0.04 1.64 1.12 3h6zA1 LEU 567 HD13 -1.82 -0.01 -0.03 -0.04 0.93 -0.97 3h6zA1 LEU 567 HD23 -0.92 -0.01 -0.02 -0.04 0.89 -0.10 3h6zA1 GLY 568 H -0.20 0.16 0.19 -0.55 8.43 8.03 3h6zA1 GLY 568 HA2 -0.08 0.21 0.86 -0.51 4.01 4.49 3h6zA1 GLY 568 HA3 -0.09 0.05 0.20 -0.51 4.01 3.66 3h6zA1 VAL 569 H -0.05 0.21 0.07 -0.55 8.24 7.93 3h6zA1 VAL 569 HA -0.06 0.07 0.29 -0.75 4.13 3.67 3h6zA1 VAL 569 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 3h6zA1 VAL 569 HG13 -0.02 0.00 0.09 -0.04 0.97 1.01 3h6zA1 VAL 569 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.77 3h6zA1 GLY 570 H -0.09 0.16 -0.17 -0.55 8.43 7.78 3h6zA1 GLY 570 HA2 -0.06 0.17 0.48 -0.51 4.01 4.09 3h6zA1 GLY 570 HA3 -0.05 -0.04 0.28 -0.51 4.01 3.69 3h6zA1 MET 571 H -0.11 0.12 0.24 -0.55 8.47 8.17 3h6zA1 MET 571 HA -0.09 0.08 0.36 -0.75 4.52 4.11 3h6zA1 MET 571 HB2 -0.16 -0.04 0.11 -0.04 2.15 2.01 3h6zA1 MET 571 HB3 -0.15 0.07 -0.12 -0.04 2.03 1.79 3h6zA1 MET 571 HG2 -0.12 -0.01 -0.15 -0.04 2.63 2.31 3h6zA1 MET 571 HG3 -0.13 -0.08 0.08 -0.04 2.56 2.39 3h6zA1 MET 571 HE3 -0.15 0.02 0.08 -0.04 2.10 2.02 3h6zA1 LYS 572 H -0.08 0.65 0.42 -0.55 8.42 8.85 3h6zA1 LYS 572 HA -0.07 0.31 1.07 -0.75 4.32 4.87 3h6zA1 LYS 572 HB2 -0.07 0.07 0.15 -0.04 1.87 1.98 3h6zA1 LYS 572 HB3 -0.06 -0.14 0.06 -0.04 1.79 1.60 3h6zA1 LYS 572 HG2 -0.05 -0.08 -0.14 -0.04 1.46 1.15 3h6zA1 LYS 572 HG3 -0.05 0.07 -0.12 -0.04 1.46 1.31 3h6zA1 LYS 572 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 3h6zA1 LYS 572 HD3 -0.08 -0.04 -0.08 -0.04 1.68 1.44 3h6zA1 LYS 572 HE2 -0.07 0.19 0.03 -0.04 2.99 3.10 3h6zA1 LYS 572 HE3 -0.05 -0.14 -0.08 -0.04 2.99 2.68 3h6zA1 VAL 573 H -0.04 0.36 0.39 -0.55 8.24 8.41 3h6zA1 VAL 573 HA -0.02 -0.02 0.91 -0.75 4.13 4.24 3h6zA1 VAL 573 HB -0.07 0.05 -0.31 -0.04 2.12 1.75 3h6zA1 VAL 573 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.63 3h6zA1 VAL 573 HG23 -0.10 0.06 -0.08 -0.04 0.95 0.79 3h6zA1 GLU 574 H 0.05 0.57 0.23 -0.55 8.60 8.90 3h6zA1 GLU 574 HA 0.13 0.26 0.94 -0.75 4.29 4.86 3h6zA1 GLU 574 HB2 0.12 -0.01 -0.00 -0.04 2.09 2.15 3h6zA1 GLU 574 HB3 0.15 0.09 -0.04 -0.04 1.99 2.15 3h6zA1 GLU 574 HG2 0.03 0.07 -0.14 -0.04 2.34 2.26 3h6zA1 GLU 574 HG3 0.04 -0.06 -0.14 -0.04 2.34 2.14 3h6zA1 VAL 575 H 0.34 0.69 0.40 -0.55 8.24 9.11 3h6zA1 VAL 575 HA 0.24 0.34 0.99 -0.75 4.13 4.94 3h6zA1 VAL 575 HB 0.44 0.01 -0.10 -0.04 2.12 2.43 3h6zA1 VAL 575 HG13 0.28 -0.10 -0.04 -0.04 0.97 1.06 3h6zA1 VAL 575 HG23 0.20 0.02 -0.26 -0.04 0.95 0.87 3h6zA1 GLU 576 H 0.19 0.06 0.07 -0.55 8.60 8.37 3h6zA1 GLU 576 HA 0.04 -0.00 0.22 -0.75 4.29 3.79 3h6zA1 GLU 576 HB2 0.13 0.22 0.45 -0.04 2.09 2.85 3h6zA1 GLU 576 HB3 -0.15 0.32 0.33 -0.04 1.99 2.46 3h6zA1 GLU 576 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 3h6zA1 GLU 576 HG3 0.18 -0.08 -0.14 -0.04 2.34 2.26 3h6zA1 THR 593 HA -0.02 -0.02 0.29 -0.75 4.39 3.89 3h6zA1 THR 593 HB 0.05 -0.00 0.15 -0.04 4.32 4.47 3h6zA1 THR 593 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 3h6zA1 SER 594 H -0.24 0.25 -0.16 -0.55 8.46 7.77 3h6zA1 SER 594 HA 0.07 0.18 0.67 -0.75 4.49 4.67 3h6zA1 SER 594 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 3h6zA1 SER 594 HB3 -0.00 -0.00 -0.15 -0.04 3.93 3.73 3h6zA1 PHE 595 H 0.32 0.62 0.35 -0.55 8.34 9.07 3h6zA1 PHE 595 HA 0.18 0.33 0.95 -0.75 4.62 5.33 3h6zA1 PHE 595 HB2 0.21 -0.07 -0.08 -0.04 3.15 3.18 3h6zA1 PHE 595 HB3 0.22 -0.07 0.05 -0.04 3.06 3.22 3h6zA1 PHE 595 HD2 0.19 0.07 -0.27 -0.04 7.28 7.23 3h6zA1 PHE 595 HE2 0.19 0.01 -0.19 -0.04 7.38 7.35 3h6zA1 PHE 595 HZ 0.32 -0.04 -0.11 -0.04 7.32 7.44 3h6zA1 TRP 596 H 0.48 0.49 0.31 -0.55 7.97 8.70 3h6zA1 TRP 596 HA 0.10 0.03 0.41 -0.75 4.62 4.40 3h6zA1 TRP 596 HB2 -0.13 0.19 -0.17 -0.04 3.23 3.09 3h6zA1 TRP 596 HB3 -0.01 -0.05 -0.06 -0.04 3.23 3.08 3h6zA1 TRP 596 HD1 0.15 -0.04 0.05 -0.04 7.22 7.35 3h6zA1 TRP 596 HE1 0.19 0.27 0.11 -0.04 10.20 10.74 3h6zA1 TRP 596 HE3 -0.07 0.14 -0.25 -0.04 7.59 7.37 3h6zA1 TRP 596 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 3h6zA1 TRP 596 HZ3 -0.16 0.13 -0.30 -0.04 7.13 6.76 3h6zA1 TRP 596 HH2 -0.23 -0.05 -0.05 -0.04 7.19 6.82 3h6zA1 VAL 597 H -1.11 0.12 0.15 -0.55 8.24 6.86 3h6zA1 VAL 597 HA 0.01 0.34 1.19 -0.75 4.13 4.92 3h6zA1 VAL 597 HB -0.11 0.02 0.05 -0.04 2.12 2.04 3h6zA1 VAL 597 HG13 -0.33 -0.02 -0.04 -0.04 0.97 0.55 3h6zA1 VAL 597 HG23 -0.24 0.01 -0.10 -0.04 0.95 0.58 3h6zA1 ALA 598 H 0.05 0.85 0.49 -0.55 8.40 9.25 3h6zA1 ALA 598 HA 0.14 0.17 0.80 -0.75 4.34 4.70 3h6zA1 ALA 598 HB3 0.03 -0.04 -0.22 -0.04 1.41 1.14 3h6zA1 THR 599 H -0.03 0.69 0.32 -0.55 8.28 8.71 3h6zA1 THR 599 HA -0.07 0.33 0.98 -0.75 4.39 4.88 3h6zA1 THR 599 HB -0.05 -0.06 0.01 -0.04 4.32 4.18 3h6zA1 THR 599 HG23 -0.06 0.06 -0.28 -0.04 1.22 0.90 3h6zA1 ILE 600 H -0.12 0.73 0.14 -0.55 8.25 8.45 3h6zA1 ILE 600 HA -0.20 0.16 0.67 -0.75 4.18 4.06 3h6zA1 ILE 600 HB -0.13 -0.04 0.18 -0.04 1.89 1.86 3h6zA1 ILE 600 HG12 -0.14 -0.05 -0.13 -0.04 1.49 1.12 3h6zA1 ILE 600 HG13 -0.14 0.06 -0.10 -0.04 1.21 0.99 3h6zA1 ILE 600 HG23 -0.10 -0.03 -0.24 -0.04 0.93 0.52 3h6zA1 ILE 600 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 3h6zA1 LEU 601 H -0.23 0.76 0.28 -0.55 8.37 8.63 3h6zA1 LEU 601 HA -0.09 0.18 0.55 -0.75 4.35 4.23 3h6zA1 LEU 601 HB2 -0.23 -0.01 0.01 -0.04 1.64 1.36 3h6zA1 LEU 601 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 3h6zA1 LEU 601 HG -0.16 0.10 -0.11 -0.04 1.64 1.42 3h6zA1 LEU 601 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.65 3h6zA1 LEU 601 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.69 3h6zA1 GLU 602 H -0.15 0.13 -0.06 -0.55 8.60 7.97 3h6zA1 GLU 602 HA 0.02 0.13 0.68 -0.75 4.29 4.37 3h6zA1 GLU 602 HB2 -0.08 0.02 -0.48 -0.04 2.09 1.51 3h6zA1 GLU 602 HB3 -0.04 -0.10 -0.09 -0.04 1.99 1.72 3h6zA1 GLU 602 HG2 0.28 -0.00 -0.15 -0.04 2.34 2.43 3h6zA1 GLU 602 HG3 0.10 0.06 0.07 -0.04 2.34 2.53 3h6zA1 ILE 603 H 0.11 0.26 0.09 -0.55 8.25 8.16 3h6zA1 ILE 603 HA 0.27 0.31 1.00 -0.75 4.18 5.00 3h6zA1 ILE 603 HB 0.13 -0.02 0.08 -0.04 1.89 2.04 3h6zA1 ILE 603 HG12 0.07 0.03 -0.14 -0.04 1.49 1.41 3h6zA1 ILE 603 HG13 0.02 -0.14 -0.45 -0.04 1.21 0.60 3h6zA1 ILE 603 HG23 0.41 -0.00 -0.20 -0.04 0.93 1.09 3h6zA1 ILE 603 HD13 -0.11 0.01 -0.25 -0.04 0.88 0.49 3h6zA1 LYS 604 H 0.36 0.59 0.04 -0.55 8.42 8.85 3h6zA1 LYS 604 HA 0.09 0.16 0.83 -0.75 4.32 4.65 3h6zA1 LYS 604 HB2 0.05 -0.07 0.08 -0.04 1.87 1.89 3h6zA1 LYS 604 HB3 0.08 -0.03 0.01 -0.04 1.79 1.81 3h6zA1 LYS 604 HG2 0.21 0.11 -0.29 -0.04 1.46 1.44 3h6zA1 LYS 604 HG3 0.43 -0.03 -0.21 -0.04 1.46 1.60 3h6zA1 LYS 604 HD2 0.31 -0.10 -0.04 -0.04 1.69 1.83 3h6zA1 LYS 604 HD3 0.14 0.04 0.07 -0.04 1.68 1.89 3h6zA1 LYS 604 HE2 0.29 -0.05 0.01 -0.04 2.99 3.19 3h6zA1 LYS 604 HE3 0.38 0.11 0.12 -0.04 2.99 3.56 3h6zA1 GLY 605 H -0.02 0.21 -0.05 -0.55 8.43 8.03 3h6zA1 GLY 605 HA2 -0.24 0.10 0.36 -0.51 4.01 3.72 3h6zA1 GLY 605 HA3 -0.21 0.01 0.59 -0.51 4.01 3.89 3h6zA1 TYR 606 H -0.06 0.68 0.32 -0.55 8.29 8.68 3h6zA1 TYR 606 HA -0.07 0.15 0.67 -0.75 4.56 4.56 3h6zA1 TYR 606 HB2 -0.02 0.02 0.11 -0.04 3.06 3.14 3h6zA1 TYR 606 HB3 0.07 -0.16 0.05 -0.04 2.98 2.90 3h6zA1 TYR 606 HD2 -0.47 -0.11 -0.33 -0.04 7.15 6.20 3h6zA1 TYR 606 HE2 -0.19 0.05 -0.07 -0.04 6.85 6.60 3h6zA1 LYS 607 H 0.16 0.52 -0.03 -0.55 8.42 8.52 3h6zA1 LYS 607 HA 0.30 0.18 0.72 -0.75 4.32 4.76 3h6zA1 LYS 607 HB2 0.06 0.02 0.04 -0.04 1.87 1.95 3h6zA1 LYS 607 HB3 0.19 -0.04 0.00 -0.04 1.79 1.90 3h6zA1 LYS 607 HG2 0.07 -0.11 0.00 -0.04 1.46 1.38 3h6zA1 LYS 607 HG3 -0.13 0.05 -0.01 -0.04 1.46 1.34 3h6zA1 LYS 607 HD2 0.00 -0.11 -0.12 -0.04 1.69 1.43 3h6zA1 LYS 607 HD3 -0.09 0.00 -0.10 -0.04 1.68 1.44 3h6zA1 LYS 607 HE2 0.15 0.06 -0.23 -0.04 2.99 2.92 3h6zA1 LYS 607 HE3 0.15 -0.01 -0.12 -0.04 2.99 2.97 3h6zA1 ALA 608 H 0.37 0.55 0.43 -0.55 8.40 9.21 3h6zA1 ALA 608 HA 0.24 0.39 1.07 -0.75 4.34 5.29 3h6zA1 ALA 608 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.39 3h6zA1 LEU 609 H -0.36 0.68 0.29 -0.55 8.37 8.44 3h6zA1 LEU 609 HA -1.27 0.11 0.74 -0.75 4.35 3.17 3h6zA1 LEU 609 HB2 -2.17 0.02 -0.00 -0.04 1.64 -0.55 3h6zA1 LEU 609 HB3 -0.65 -0.12 0.16 -0.04 1.64 0.99 3h6zA1 LEU 609 HG -0.59 0.02 -0.23 -0.04 1.64 0.80 3h6zA1 LEU 609 HD13 -1.30 0.02 -0.21 -0.04 0.93 -0.60 3h6zA1 LEU 609 HD23 -0.32 0.01 -0.12 -0.04 0.89 0.42 3h6zA1 MET 610 H -0.80 0.84 0.41 -0.55 8.47 8.39 3h6zA1 MET 610 HA -0.45 0.26 0.74 -0.75 4.52 4.31 3h6zA1 MET 610 HB2 -2.23 0.08 0.12 -0.04 2.15 0.08 3h6zA1 MET 610 HB3 -0.97 -0.06 -0.10 -0.04 2.03 0.87 3h6zA1 MET 610 HG2 -0.48 0.05 -0.11 -0.04 2.63 2.05 3h6zA1 MET 610 HG3 -0.42 -0.06 -0.16 -0.04 2.56 1.89 3h6zA1 MET 610 HE3 -0.07 -0.01 -0.20 -0.04 2.10 1.78 3h6zA1 SER 611 H -0.27 0.44 0.26 -0.55 8.46 8.34 3h6zA1 SER 611 HA -0.20 0.08 0.75 -0.75 4.49 4.37 3h6zA1 SER 611 HB2 -0.14 0.01 -0.07 -0.04 3.95 3.71 3h6zA1 SER 611 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 3h6zA1 TYR 612 H -0.05 0.14 0.03 -0.55 8.29 7.85 3h6zA1 TYR 612 HA 0.29 0.13 0.56 -0.75 4.56 4.79 3h6zA1 TYR 612 HB2 -0.24 -0.06 0.01 -0.04 3.06 2.73 3h6zA1 TYR 612 HB3 0.55 0.13 -0.03 -0.04 2.98 3.59 3h6zA1 TYR 612 HD2 0.04 0.06 -0.11 -0.04 7.15 7.10 3h6zA1 TYR 612 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.72 3h6zA1 GLU 613 H 0.58 0.47 0.29 -0.55 8.60 9.38 3h6zA1 GLU 613 HA 0.41 0.06 0.55 -0.75 4.29 4.56 3h6zA1 GLU 613 HB2 0.43 -0.04 0.12 -0.04 2.09 2.56 3h6zA1 GLU 613 HB3 0.53 -0.00 -0.02 -0.04 1.99 2.45 3h6zA1 GLU 613 HG2 0.05 0.08 -0.14 -0.04 2.34 2.29 3h6zA1 GLU 613 HG3 -0.07 -0.04 -0.05 -0.04 2.34 2.14 3h6zA1 GLY 614 H 0.56 0.18 0.15 -0.55 8.43 8.77 3h6zA1 GLY 614 HA2 0.42 0.02 0.25 -0.51 4.01 4.18 3h6zA1 GLY 614 HA3 0.35 0.09 0.39 -0.51 4.01 4.33 3h6zA1 PHE 615 H 0.50 0.25 -0.14 -0.55 8.34 8.40 3h6zA1 PHE 615 HA 0.12 0.11 0.88 -0.75 4.62 4.97 3h6zA1 PHE 615 HB2 0.20 0.18 0.03 -0.04 3.15 3.53 3h6zA1 PHE 615 HB3 0.15 0.04 -0.01 -0.04 3.06 3.20 3h6zA1 PHE 615 HD2 0.20 0.02 -0.28 -0.04 7.28 7.17 3h6zA1 PHE 615 HE2 -0.41 0.00 -0.08 -0.04 7.38 6.84 3h6zA1 PHE 615 HZ -0.33 -0.10 -0.08 -0.04 7.32 6.77 3h6zA1 ASP 616 H 0.10 0.17 0.08 -0.55 8.40 8.20 3h6zA1 ASP 616 HA 0.13 0.10 0.38 -0.75 4.63 4.48 3h6zA1 ASP 616 HB2 0.09 -0.05 0.08 -0.04 2.71 2.80 3h6zA1 ASP 616 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 3h6zA1 THR 617 H 0.24 0.03 -0.16 -0.55 8.28 7.84 3h6zA1 THR 617 HA 0.11 0.30 0.90 -0.75 4.39 4.95 3h6zA1 THR 617 HB 0.10 -0.04 0.12 -0.04 4.32 4.47 3h6zA1 THR 617 HG23 0.09 0.03 -0.13 -0.04 1.22 1.17 3h6zA1 ASP 618 H 0.08 0.21 0.13 -0.55 8.40 8.26 3h6zA1 ASP 618 HA 0.04 0.16 0.56 -0.75 4.63 4.63 3h6zA1 ASP 618 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 3h6zA1 ASP 618 HB3 0.03 0.05 0.09 -0.04 2.70 2.82 3h6zA1 SER 619 H 0.12 -0.03 -0.48 -0.55 8.46 7.53 3h6zA1 SER 619 HA 0.03 0.09 0.34 -0.75 4.49 4.19 3h6zA1 SER 619 HB2 0.09 0.03 0.06 -0.04 3.95 4.08 3h6zA1 SER 619 HB3 0.20 -0.09 0.01 -0.04 3.93 4.02 3h6zA1 HIS 620 H 0.16 0.10 -0.35 -0.55 8.41 7.77 3h6zA1 HIS 620 HA 0.01 0.26 0.83 -0.75 4.63 4.97 3h6zA1 HIS 620 HB2 -0.47 -0.03 0.01 -0.04 3.26 2.73 3h6zA1 HIS 620 HB3 -0.25 -0.01 0.12 -0.04 3.20 3.01 3h6zA1 HIS 620 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 3h6zA1 HIS 620 HE1 0.15 0.00 -0.06 -0.04 7.75 7.80 3h6zA1 ASP 621 H -0.01 0.37 -0.22 -0.55 8.40 7.99 3h6zA1 ASP 621 HA -0.13 0.11 0.68 -0.75 4.63 4.54 3h6zA1 ASP 621 HB2 -0.09 0.09 0.12 -0.04 2.71 2.79 3h6zA1 ASP 621 HB3 -0.27 -0.01 -0.01 -0.04 2.70 2.37 3h6zA1 PHE 622 H -0.53 0.49 0.34 -0.55 8.34 8.08 3h6zA1 PHE 622 HA -0.06 0.13 0.85 -0.75 4.62 4.78 3h6zA1 PHE 622 HB2 -0.02 0.01 0.04 -0.04 3.15 3.14 3h6zA1 PHE 622 HB3 -0.08 0.12 -0.19 -0.04 3.06 2.87 3h6zA1 PHE 622 HD2 -0.19 0.20 -0.11 -0.04 7.28 7.14 3h6zA1 PHE 622 HE2 -0.78 -0.06 -0.14 -0.04 7.38 6.36 3h6zA1 PHE 622 HZ -0.35 -0.03 -0.15 -0.04 7.32 6.75 3h6zA1 TRP 623 H 0.32 0.15 0.16 -0.55 7.97 8.05 3h6zA1 TRP 623 HA -0.09 0.29 0.94 -0.75 4.62 5.01 3h6zA1 TRP 623 HB2 0.03 -0.04 0.09 -0.04 3.23 3.27 3h6zA1 TRP 623 HB3 0.03 -0.02 -0.06 -0.04 3.23 3.14 3h6zA1 TRP 623 HD1 0.01 0.02 -0.07 -0.04 7.22 7.14 3h6zA1 TRP 623 HE1 -0.00 0.05 -0.21 -0.04 10.20 9.99 3h6zA1 TRP 623 HE3 0.02 -0.03 -0.40 -0.04 7.59 7.14 3h6zA1 TRP 623 HZ2 0.02 0.10 -0.16 -0.04 7.44 7.36 3h6zA1 TRP 623 HZ3 0.05 0.06 -0.42 -0.04 7.13 6.77 3h6zA1 TRP 623 HH2 0.05 0.02 -0.20 -0.04 7.19 7.02 3h6zA1 VAL 624 H 0.21 0.62 0.41 -0.55 8.24 8.93 3h6zA1 VAL 624 HA 0.20 0.19 0.80 -0.75 4.13 4.57 3h6zA1 VAL 624 HB 0.14 -0.04 -0.08 -0.04 2.12 2.10 3h6zA1 VAL 624 HG13 0.23 0.01 -0.21 -0.04 0.97 0.96 3h6zA1 VAL 624 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 3h6zA1 ASN 625 H 0.14 0.21 0.04 -0.55 8.53 8.38 3h6zA1 ASN 625 HA 0.21 0.19 0.76 -0.75 4.76 5.17 3h6zA1 ASN 625 HB2 0.08 0.04 0.09 -0.04 2.88 3.05 3h6zA1 ASN 625 HB3 0.07 0.01 0.03 -0.04 2.79 2.85 3h6zA1 ASN 625 HD21 0.12 -0.10 0.04 -0.04 7.03 7.05 3h6zA1 ASN 625 HD22 0.07 0.04 -0.04 -0.04 7.74 7.77 3h6zA1 LEU 626 H 0.31 0.51 0.10 -0.55 8.37 8.75 3h6zA1 LEU 626 HA 0.21 -0.04 0.13 -0.75 4.35 3.90 3h6zA1 LEU 626 HB2 0.41 0.18 0.05 -0.04 1.64 2.23 3h6zA1 LEU 626 HB3 0.57 0.04 -0.09 -0.04 1.64 2.11 3h6zA1 LEU 626 HG 0.05 -0.03 -0.08 -0.04 1.64 1.54 3h6zA1 LEU 626 HD13 -0.31 0.01 -0.12 -0.04 0.93 0.47 3h6zA1 LEU 626 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3h6zA1 CYS 627 H 0.37 0.11 -0.39 -0.55 8.50 8.04 3h6zA1 CYS 627 HA 0.63 0.12 0.48 -0.75 4.58 5.06 3h6zA1 CYS 627 HB2 0.13 0.02 0.09 -0.04 2.97 3.18 3h6zA1 CYS 627 HB3 0.62 -0.01 -0.01 -0.04 2.97 3.53 3h6zA1 ASN 628 H 0.15 0.43 -0.16 -0.55 8.53 8.40 3h6zA1 ASN 628 HA -0.08 0.12 0.36 -0.75 4.76 4.40 3h6zA1 ASN 628 HB2 -0.06 0.01 0.20 -0.04 2.88 2.98 3h6zA1 ASN 628 HB3 -0.06 0.15 0.02 -0.04 2.79 2.85 3h6zA1 ASN 628 HD21 -0.05 -0.11 -0.23 -0.04 7.03 6.60 3h6zA1 ASN 628 HD22 -0.06 0.08 -0.02 -0.04 7.74 7.70 3h6zA1 ALA 629 H 0.07 0.18 0.05 -0.55 8.40 8.16 3h6zA1 ALA 629 HA 0.00 0.13 0.70 -0.75 4.34 4.42 3h6zA1 ALA 629 HB3 0.08 -0.06 -0.03 -0.04 1.41 1.36 3h6zA1 GLU 630 H -0.01 0.08 0.05 -0.55 8.60 8.18 3h6zA1 GLU 630 HA -0.21 0.20 0.57 -0.75 4.29 4.09 3h6zA1 GLU 630 HB2 0.02 -0.13 0.18 -0.04 2.09 2.11 3h6zA1 GLU 630 HB3 0.07 0.12 0.13 -0.04 1.99 2.26 3h6zA1 GLU 630 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3h6zA1 GLU 630 HG3 0.01 -0.00 0.00 -0.04 2.34 2.32 3h6zA1 VAL 631 H -0.32 0.60 -0.28 -0.55 8.24 7.69 3h6zA1 VAL 631 HA -0.07 0.24 0.78 -0.75 4.13 4.32 3h6zA1 VAL 631 HB 0.08 0.11 -0.05 -0.04 2.12 2.21 3h6zA1 VAL 631 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 3h6zA1 VAL 631 HG23 0.06 -0.06 -0.27 -0.04 0.95 0.64 3h6zA1 HIS 632 H -0.04 0.64 0.33 -0.55 8.41 8.79 3h6zA1 HIS 632 HA -0.02 0.16 0.81 -0.75 4.63 4.83 3h6zA1 HIS 632 HB2 -0.35 -0.04 -0.02 -0.04 3.26 2.81 3h6zA1 HIS 632 HB3 -0.40 -0.03 0.09 -0.04 3.20 2.82 3h6zA1 HIS 632 HD2 -0.71 -0.05 0.00 -0.04 6.97 6.17 3h6zA1 HIS 632 HE1 -0.74 0.04 -0.21 -0.04 7.75 6.80 3h6zA1 SER 633 H 0.15 0.17 0.16 -0.55 8.46 8.39 3h6zA1 SER 633 HA 0.00 0.06 0.84 -0.75 4.49 4.64 3h6zA1 SER 633 HB2 0.02 0.12 0.10 -0.04 3.95 4.15 3h6zA1 SER 633 HB3 -0.02 0.01 0.18 -0.04 3.93 4.06 3h6zA1 VAL 634 H 0.00 0.22 0.23 -0.55 8.24 8.14 3h6zA1 VAL 634 HA 0.03 -0.09 0.42 -0.75 4.13 3.74 3h6zA1 VAL 634 HB -0.02 0.07 0.10 -0.04 2.12 2.23 3h6zA1 VAL 634 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3h6zA1 VAL 634 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 3h6zA1 GLY 635 H 0.04 0.02 0.18 -0.55 8.43 8.13 3h6zA1 GLY 635 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 3h6zA1 GLY 635 HA3 0.02 0.30 0.81 -0.51 4.01 4.63 3h6zA1 TRP 636 H 0.21 0.41 0.08 -0.55 7.97 8.11 3h6zA1 TRP 636 HA -0.09 0.12 0.37 -0.75 4.62 4.26 3h6zA1 TRP 636 HB2 -0.04 0.14 0.10 -0.04 3.23 3.39 3h6zA1 TRP 636 HB3 -0.17 -0.08 0.04 -0.04 3.23 2.97 3h6zA1 TRP 636 HD1 -0.07 -0.01 0.01 -0.04 7.22 7.11 3h6zA1 TRP 636 HE1 -0.17 0.02 -0.04 -0.04 10.20 9.96 3h6zA1 TRP 636 HE3 -0.69 -0.09 -0.26 -0.04 7.59 6.51 3h6zA1 TRP 636 HZ2 -0.21 0.02 -0.08 -0.04 7.44 7.13 3h6zA1 TRP 636 HZ3 -1.38 0.05 -0.17 -0.04 7.13 5.59 3h6zA1 TRP 636 HH2 -0.09 0.04 -0.11 -0.04 7.19 7.00 3h6zA1 CYS 637 H 0.11 0.04 -0.09 -0.55 8.50 8.01 3h6zA1 CYS 637 HA -0.36 0.11 0.37 -0.75 4.58 3.94 3h6zA1 CYS 637 HB2 0.02 -0.14 0.00 -0.04 2.97 2.81 3h6zA1 CYS 637 HB3 -0.00 0.29 -0.13 -0.04 2.97 3.09 3h6zA1 ALA 638 H -0.06 0.01 -0.26 -0.55 8.40 7.54 3h6zA1 ALA 638 HA -0.07 0.08 0.36 -0.75 4.34 3.96 3h6zA1 ALA 638 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 3h6zA1 THR 639 H -0.18 0.33 -0.33 -0.55 8.28 7.56 3h6zA1 THR 639 HA -0.13 0.06 0.45 -0.75 4.39 4.02 3h6zA1 THR 639 HB -0.10 -0.05 0.08 -0.04 4.32 4.21 3h6zA1 THR 639 HG23 -0.24 0.12 0.13 -0.04 1.22 1.18 3h6zA1 ARG 640 H -0.42 0.22 -0.29 -0.55 8.46 7.42 3h6zA1 ARG 640 HA -0.29 0.17 0.80 -0.75 4.34 4.26 3h6zA1 ARG 640 HB2 -1.04 0.00 0.05 -0.04 1.90 0.88 3h6zA1 ARG 640 HB3 -0.54 -0.02 0.05 -0.04 1.80 1.25 3h6zA1 ARG 640 HG2 -0.46 0.03 -0.15 -0.04 1.67 1.05 3h6zA1 ARG 640 HG3 -1.11 0.06 -0.06 -0.04 1.67 0.53 3h6zA1 ARG 640 HD2 -1.48 -0.03 -0.06 -0.04 3.22 1.61 3h6zA1 ARG 640 HD3 -0.58 0.01 -0.03 -0.04 3.22 2.57 3h6zA1 GLY 641 H -0.20 0.33 -0.06 -0.55 8.43 7.96 3h6zA1 GLY 641 HA2 -0.07 -0.02 0.27 -0.51 4.01 3.68 3h6zA1 GLY 641 HA3 -0.08 0.06 0.56 -0.51 4.01 4.04 3h6zA1 LYS 642 H -0.17 0.27 0.06 -0.55 8.42 8.02 3h6zA1 LYS 642 HA 0.07 0.22 0.60 -0.75 4.32 4.46 3h6zA1 LYS 642 HB2 -0.15 -0.20 0.01 -0.04 1.87 1.50 3h6zA1 LYS 642 HB3 0.34 0.11 -0.06 -0.04 1.79 2.14 3h6zA1 LYS 642 HG2 -0.28 -0.02 -0.26 -0.04 1.46 0.85 3h6zA1 LYS 642 HG3 -0.41 -0.05 -0.11 -0.04 1.46 0.85 3h6zA1 LYS 642 HD2 0.48 0.04 -0.06 -0.04 1.69 2.10 3h6zA1 LYS 642 HD3 0.12 0.08 -0.07 -0.04 1.68 1.77 3h6zA1 LYS 642 HE2 -0.04 0.05 -0.09 -0.04 2.99 2.87 3h6zA1 LYS 642 HE3 0.11 -0.05 -0.08 -0.04 2.99 2.93 3h6zA1 PRO 643 HA 0.12 0.03 0.38 -0.51 4.44 4.45 3h6zA1 PRO 643 HB2 0.11 -0.04 -0.01 -0.04 2.28 2.30 3h6zA1 PRO 643 HB3 0.09 0.01 0.04 -0.04 2.02 2.11 3h6zA1 PRO 643 HG2 0.09 0.12 0.15 -0.04 2.03 2.36 3h6zA1 PRO 643 HG3 0.08 0.04 0.11 -0.04 2.03 2.23 3h6zA1 PRO 643 HD2 0.30 0.18 0.29 -0.04 3.68 4.40 3h6zA1 PRO 643 HD3 0.15 0.16 0.31 -0.04 3.65 4.23 3h6zA1 LEU 644 H 0.16 0.15 0.11 -0.55 8.37 8.24 3h6zA1 LEU 644 HA 0.34 0.32 0.88 -0.75 4.35 5.15 3h6zA1 LEU 644 HB2 0.16 -0.05 0.16 -0.04 1.64 1.87 3h6zA1 LEU 644 HB3 0.20 -0.01 -0.01 -0.04 1.64 1.77 3h6zA1 LEU 644 HG 0.13 0.05 -0.19 -0.04 1.64 1.59 3h6zA1 LEU 644 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3h6zA1 LEU 644 HD23 0.13 -0.02 -0.27 -0.04 0.89 0.68 3h6zA1 ILE 645 H 0.23 0.50 0.11 -0.55 8.25 8.55 3h6zA1 ILE 645 HA -0.04 0.16 0.90 -0.75 4.18 4.44 3h6zA1 ILE 645 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 3h6zA1 ILE 645 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 3h6zA1 ILE 645 HG13 0.06 -0.12 -0.45 -0.04 1.21 0.66 3h6zA1 ILE 645 HG23 -0.18 0.01 -0.20 -0.04 0.93 0.52 3h6zA1 ILE 645 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3h6zA1 PRO 646 HA -2.82 0.06 0.36 -0.51 4.44 1.54 3h6zA1 PRO 646 HB2 -1.19 0.04 -0.18 -0.04 2.28 0.91 3h6zA1 PRO 646 HB3 -2.70 0.00 0.01 -0.04 2.02 -0.71 3h6zA1 PRO 646 HG2 -0.58 -0.00 0.05 -0.04 2.03 1.46 3h6zA1 PRO 646 HG3 -1.17 0.08 0.04 -0.04 2.03 0.94 3h6zA1 PRO 646 HD2 -0.36 0.08 0.22 -0.04 3.68 3.58 3h6zA1 PRO 646 HD3 -0.71 0.10 0.14 -0.04 3.65 3.14 3h6zA1 PRO 647 HA -0.40 0.10 0.42 -0.51 4.44 4.05 3h6zA1 PRO 647 HB2 -0.15 -0.09 -0.01 -0.04 2.28 1.98 3h6zA1 PRO 647 HB3 -0.33 0.04 0.09 -0.04 2.02 1.78 3h6zA1 PRO 647 HG2 -0.66 0.03 0.03 -0.04 2.03 1.38 3h6zA1 PRO 647 HG3 -1.02 0.09 0.05 -0.04 2.03 1.11 3h6zA1 PRO 647 HD2 -1.18 0.10 0.14 -0.04 3.68 2.70 3h6zA1 PRO 647 HD3 -2.13 0.17 0.18 -0.04 3.65 1.83 3h6zA1 ARG 648 H -0.19 0.17 0.15 -0.55 8.46 8.03 3h6zA1 ARG 648 HA -0.16 0.12 0.26 -0.75 4.34 3.80 3h6zA1 ARG 648 HB2 -0.09 -0.02 0.16 -0.04 1.90 1.91 3h6zA1 ARG 648 HB3 -0.07 0.03 -0.04 -0.04 1.80 1.68 3h6zA1 ARG 648 HG2 -0.07 0.01 0.06 -0.04 1.67 1.62 3h6zA1 ARG 648 HG3 -0.10 0.04 0.07 -0.04 1.67 1.64 3h6zA1 ARG 648 HD2 -0.06 0.02 0.03 -0.04 3.22 3.17 3h6zA1 ARG 648 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 3h6zA1 THR 649 H -0.14 0.06 -0.33 -0.55 8.28 7.32 3h6zA1 THR 649 HA -0.07 0.06 0.27 -0.75 4.39 3.90 3h6zA1 THR 649 HB -0.32 0.05 -0.10 -0.04 4.32 3.91 3h6zA1 THR 649 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 3h6zA1 ILE 650 H -0.30 0.51 -0.33 -0.55 8.25 7.58 3h6zA1 ILE 650 HA -0.17 0.20 0.98 -0.75 4.18 4.43 3h6zA1 ILE 650 HB -0.23 -0.00 0.14 -0.04 1.89 1.75 3h6zA1 ILE 650 HG12 -0.59 -0.09 -0.07 -0.04 1.49 0.70 3h6zA1 ILE 650 HG13 -0.61 0.09 -0.21 -0.04 1.21 0.44 3h6zA1 ILE 650 HG23 -0.95 -0.00 -0.16 -0.04 0.93 -0.23 3h6zA1 ILE 650 HD13 -0.37 -0.02 -0.05 -0.04 0.88 0.40 3h6zA1 GLU 651 H -0.14 0.32 -0.15 -0.55 8.60 8.08 3h6zA1 GLU 651 HA -0.04 0.05 0.30 -0.75 4.29 3.85 3h6zA1 GLU 651 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 3h6zA1 GLU 651 HB3 0.03 0.01 -0.05 -0.04 1.99 1.94 3h6zA1 GLU 651 HG2 -0.16 0.04 -0.03 -0.04 2.34 2.15 3h6zA1 GLU 651 HG3 -0.18 0.03 -0.06 -0.04 2.34 2.09 3h6zA1 HIS 652 H 0.18 0.11 -0.30 -0.55 8.41 7.86 3h6zA1 HIS 652 HA -0.01 0.04 0.20 -0.75 4.63 4.11 3h6zA1 HIS 652 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.17 3h6zA1 HIS 652 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 3h6zA1 HIS 652 HD2 -0.11 -0.02 -0.18 -0.04 6.97 6.62 3h6zA1 HIS 652 HE1 -0.12 0.09 0.11 -0.04 7.75 7.78 3h6zA1 LYS 653 H -0.51 0.42 -0.42 -0.55 8.42 7.35 3h6zA1 LYS 653 HA -0.64 -0.04 0.31 -0.75 4.32 3.20 3h6zA1 LYS 653 HB2 -0.22 0.14 0.11 -0.04 1.87 1.85 3h6zA1 LYS 653 HB3 -1.18 -0.09 0.01 -0.04 1.79 0.49 3h6zA1 LYS 653 HG2 -0.86 -0.09 0.07 -0.04 1.46 0.55 3h6zA1 LYS 653 HG3 -0.24 0.08 0.13 -0.04 1.46 1.38 3h6zA1 LYS 653 HD2 -0.21 -0.00 0.05 -0.04 1.69 1.48 3h6zA1 LYS 653 HD3 -0.37 -0.04 0.04 -0.04 1.68 1.27 3h6zA1 LYS 653 HE2 -0.44 0.02 0.04 -0.04 2.99 2.56 3h6zA1 LYS 653 HE3 -0.16 -0.03 0.02 -0.04 2.99 2.77 3h6zA1 TYR 654 H -0.23 0.47 -0.12 -0.55 8.29 7.86 3h6zA1 TYR 654 HA -0.33 0.11 0.77 -0.75 4.56 4.35 3h6zA1 TYR 654 HB2 -1.79 -0.03 -0.22 -0.04 3.06 0.98 3h6zA1 TYR 654 HB3 -0.60 -0.06 0.10 -0.04 2.98 2.37 3h6zA1 TYR 654 HD2 -1.92 -0.01 -0.03 -0.04 7.15 5.16 3h6zA1 TYR 654 HE2 -0.70 -0.01 -0.02 -0.04 6.85 6.07 3h6zA1 LYS 655 H -0.04 0.09 0.17 -0.55 8.42 8.08 3h6zA1 LYS 655 HA 0.06 0.17 0.68 -0.75 4.32 4.47 3h6zA1 LYS 655 HB2 0.01 -0.07 0.13 -0.04 1.87 1.89 3h6zA1 LYS 655 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 3h6zA1 LYS 655 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 3h6zA1 LYS 655 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 3h6zA1 LYS 655 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3h6zA1 LYS 655 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 3h6zA1 LYS 655 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3h6zA1 LYS 655 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3h6zA1 ASP 656 H -0.06 0.09 0.10 -0.55 8.40 7.98 3h6zA1 ASP 656 HA 0.17 0.27 0.93 -0.75 4.63 5.25 3h6zA1 ASP 656 HB2 0.05 0.11 -0.02 -0.04 2.71 2.81 3h6zA1 ASP 656 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.74 3h6zA1 TRP 657 H 0.37 0.20 0.15 -0.55 7.97 8.14 3h6zA1 TRP 657 HA 0.00 0.19 0.68 -0.75 4.62 4.74 3h6zA1 TRP 657 HB2 0.26 0.09 0.06 -0.04 3.23 3.60 3h6zA1 TRP 657 HB3 0.43 -0.02 0.07 -0.04 3.23 3.67 3h6zA1 TRP 657 HD1 0.10 0.03 -0.17 -0.04 7.22 7.13 3h6zA1 TRP 657 HE1 0.00 0.32 0.00 -0.04 10.20 10.48 3h6zA1 TRP 657 HE3 0.53 -0.12 -0.02 -0.04 7.59 7.93 3h6zA1 TRP 657 HZ2 -0.18 0.24 0.02 -0.04 7.44 7.48 3h6zA1 TRP 657 HZ3 -0.39 -0.01 -0.08 -0.04 7.13 6.60 3h6zA1 TRP 657 HH2 -0.25 0.07 -0.00 -0.04 7.19 6.97 3h6zA1 LYS 658 H 0.14 0.11 0.01 -0.55 8.42 8.13 3h6zA1 LYS 658 HA 0.11 0.11 0.38 -0.75 4.32 4.17 3h6zA1 LYS 658 HB2 0.08 0.03 0.13 -0.04 1.87 2.06 3h6zA1 LYS 658 HB3 0.04 0.02 0.05 -0.04 1.79 1.85 3h6zA1 LYS 658 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 3h6zA1 LYS 658 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 3h6zA1 LYS 658 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 3h6zA1 LYS 658 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 3h6zA1 LYS 658 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3h6zA1 LYS 658 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3h6zA1 ASP 659 H -0.01 0.11 -0.19 -0.55 8.40 7.76 3h6zA1 ASP 659 HA -0.03 0.08 0.29 -0.75 4.63 4.23 3h6zA1 ASP 659 HB2 -0.11 0.00 0.06 -0.04 2.71 2.62 3h6zA1 ASP 659 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.63 3h6zA1 PHE 660 H -0.07 0.11 -0.17 -0.55 8.34 7.65 3h6zA1 PHE 660 HA -0.15 0.08 0.38 -0.75 4.62 4.18 3h6zA1 PHE 660 HB2 -0.85 0.02 0.08 -0.04 3.15 2.37 3h6zA1 PHE 660 HB3 -0.09 0.06 0.10 -0.04 3.06 3.10 3h6zA1 PHE 660 HD2 0.31 0.00 -0.07 -0.04 7.28 7.48 3h6zA1 PHE 660 HE2 0.37 0.01 -0.15 -0.04 7.38 7.57 3h6zA1 PHE 660 HZ 0.31 -0.13 -0.07 -0.04 7.32 7.39 3h6zA1 LEU 661 H 0.16 0.44 -0.22 -0.55 8.37 8.21 3h6zA1 LEU 661 HA -0.26 0.04 0.34 -0.75 4.35 3.71 3h6zA1 LEU 661 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3h6zA1 LEU 661 HB3 -0.14 -0.04 -0.02 -0.04 1.64 1.40 3h6zA1 LEU 661 HG 0.26 0.05 0.02 -0.04 1.64 1.94 3h6zA1 LEU 661 HD13 -0.54 -0.01 -0.05 -0.04 0.93 0.29 3h6zA1 LEU 661 HD23 -0.54 -0.01 -0.01 -0.04 0.89 0.29 3h6zA1 VAL 662 H -0.04 0.71 0.06 -0.55 8.24 8.42 3h6zA1 VAL 662 HA -0.07 -0.02 0.41 -0.75 4.13 3.69 3h6zA1 VAL 662 HB -0.04 0.06 0.13 -0.04 2.12 2.24 3h6zA1 VAL 662 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.81 3h6zA1 VAL 662 HG23 -0.02 0.03 0.05 -0.04 0.95 0.98 3h6zA1 GLY 663 H -0.11 0.56 -0.31 -0.55 8.43 8.02 3h6zA1 GLY 663 HA2 -0.08 -0.02 0.41 -0.51 4.01 3.80 3h6zA1 GLY 663 HA3 -0.12 0.04 0.30 -0.51 4.01 3.72 3h6zA1 ARG 664 H -0.27 0.32 -0.15 -0.55 8.46 7.81 3h6zA1 ARG 664 HA -0.16 0.10 0.60 -0.75 4.34 4.13 3h6zA1 ARG 664 HB2 -0.32 0.00 0.14 -0.04 1.90 1.67 3h6zA1 ARG 664 HB3 -0.19 -0.05 0.03 -0.04 1.80 1.55 3h6zA1 ARG 664 HG2 -0.84 0.20 0.02 -0.04 1.67 1.01 3h6zA1 ARG 664 HG3 -0.69 -0.13 -0.03 -0.04 1.67 0.78 3h6zA1 ARG 664 HD2 -0.12 -0.00 0.02 -0.04 3.22 3.08 3h6zA1 ARG 664 HD3 -0.18 0.07 -0.07 -0.04 3.22 3.00 3h6zA1 LEU 665 H -0.13 0.49 -0.05 -0.55 8.37 8.13 3h6zA1 LEU 665 HA -0.09 0.11 0.57 -0.75 4.35 4.19 3h6zA1 LEU 665 HB2 -0.08 0.03 0.02 -0.04 1.64 1.56 3h6zA1 LEU 665 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 3h6zA1 LEU 665 HG -0.15 0.11 -0.04 -0.04 1.64 1.52 3h6zA1 LEU 665 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.64 3h6zA1 LEU 665 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.64 3h6zA1 SER 666 H -0.07 0.33 -0.21 -0.55 8.46 7.95 3h6zA1 SER 666 HA -0.04 -0.09 0.40 -0.75 4.49 4.01 3h6zA1 SER 666 HB2 -0.04 -0.09 0.05 -0.04 3.95 3.82 3h6zA1 SER 666 HB3 -0.05 0.16 0.14 -0.04 3.93 4.14 3h6zA1 GLY 667 H -0.03 0.06 0.20 -0.55 8.43 8.11 3h6zA1 GLY 667 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 3h6zA1 GLY 667 HA3 -0.03 0.00 0.35 -0.51 4.01 3.83 3h6zA1 ALA 668 H -0.04 0.29 -0.21 -0.55 8.40 7.89 3h6zA1 ALA 668 HA -0.05 0.11 0.80 -0.75 4.34 4.45 3h6zA1 ALA 668 HB3 -0.06 0.05 0.00 -0.04 1.41 1.36 3h6zA1 ARG 669 H -0.06 0.13 0.16 -0.55 8.46 8.15 3h6zA1 ARG 669 HA -0.06 0.10 0.64 -0.75 4.34 4.27 3h6zA1 ARG 669 HB2 -0.07 -0.03 0.10 -0.04 1.90 1.86 3h6zA1 ARG 669 HB3 -0.08 0.09 0.05 -0.04 1.80 1.82 3h6zA1 ARG 669 HG2 -0.06 0.04 0.04 -0.04 1.67 1.64 3h6zA1 ARG 669 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 3h6zA1 ARG 669 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 3h6zA1 ARG 669 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 3h6zA1 THR 670 H -0.07 0.18 0.18 -0.55 8.28 8.01 3h6zA1 THR 670 HA -0.11 0.33 0.83 -0.75 4.39 4.69 3h6zA1 THR 670 HB -0.07 0.12 0.15 -0.04 4.32 4.48 3h6zA1 THR 670 HG23 -0.06 -0.18 0.39 -0.04 1.22 1.34 3h6zA1 LEU 671 H -0.15 0.04 0.19 -0.55 8.37 7.90 3h6zA1 LEU 671 HA -0.42 0.10 0.39 -0.75 4.35 3.66 3h6zA1 LEU 671 HB2 -0.18 -0.07 0.11 -0.04 1.64 1.46 3h6zA1 LEU 671 HB3 -0.60 0.02 0.04 -0.04 1.64 1.06 3h6zA1 LEU 671 HG -0.22 -0.03 -0.00 -0.04 1.64 1.34 3h6zA1 LEU 671 HD13 -0.28 -0.02 -0.17 -0.04 0.93 0.42 3h6zA1 LEU 671 HD23 -0.66 0.01 -0.08 -0.04 0.89 0.12 3h6zA1 PRO 672 HA -0.04 0.06 0.48 -0.51 4.44 4.43 3h6zA1 PRO 672 HB2 0.16 -0.12 -0.07 -0.04 2.28 2.21 3h6zA1 PRO 672 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3h6zA1 PRO 672 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 3h6zA1 PRO 672 HG3 -0.09 0.13 -0.11 -0.04 2.03 1.92 3h6zA1 PRO 672 HD2 -0.59 0.01 0.19 -0.04 3.68 3.24 3h6zA1 PRO 672 HD3 -0.25 0.30 0.12 -0.04 3.65 3.78 3h6zA1 SER 673 H 0.01 0.13 0.15 -0.55 8.46 8.21 3h6zA1 SER 673 HA 0.02 0.11 0.37 -0.75 4.49 4.24 3h6zA1 SER 673 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 3h6zA1 SER 673 HB3 0.03 -0.10 0.12 -0.04 3.93 3.95 3h6zA1 ASN 674 H 0.06 0.09 -0.13 -0.55 8.53 8.00 3h6zA1 ASN 674 HA 0.08 0.27 0.93 -0.75 4.76 5.29 3h6zA1 ASN 674 HB2 0.05 0.00 0.09 -0.04 2.88 2.98 3h6zA1 ASN 674 HB3 0.06 -0.08 0.19 -0.04 2.79 2.92 3h6zA1 ASN 674 HD21 0.04 0.05 -0.06 -0.04 7.03 7.02 3h6zA1 ASN 674 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 3h6zA1 PHE 675 H 0.14 0.61 -0.29 -0.55 8.34 8.25 3h6zA1 PHE 675 HA -0.09 -0.02 0.09 -0.75 4.62 3.84 3h6zA1 PHE 675 HB2 -0.21 0.18 -0.02 -0.04 3.15 3.06 3h6zA1 PHE 675 HB3 -0.41 -0.02 0.05 -0.04 3.06 2.63 3h6zA1 PHE 675 HD2 -0.95 -0.00 -0.10 -0.04 7.28 6.19 3h6zA1 PHE 675 HE2 -0.32 0.10 -0.17 -0.04 7.38 6.95 3h6zA1 PHE 675 HZ -0.42 0.00 -0.14 -0.04 7.32 6.71 3h6zA1 TYR 676 H 0.09 0.12 -0.10 -0.55 8.29 7.85 3h6zA1 TYR 676 HA -0.19 0.14 0.54 -0.75 4.56 4.31 3h6zA1 TYR 676 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 3h6zA1 TYR 676 HB3 0.01 0.07 0.04 -0.04 2.98 3.06 3h6zA1 TYR 676 HD2 0.02 -0.02 0.03 -0.04 7.15 7.14 3h6zA1 TYR 676 HE2 0.08 -0.00 0.02 -0.04 6.85 6.90 3h6zA1 ASN 677 H 0.10 0.18 -0.09 -0.55 8.53 8.17 3h6zA1 ASN 677 HA 0.07 0.11 0.59 -0.75 4.76 4.77 3h6zA1 ASN 677 HB2 0.05 0.08 0.14 -0.04 2.88 3.11 3h6zA1 ASN 677 HB3 0.05 0.01 0.02 -0.04 2.79 2.84 3h6zA1 ASN 677 HD21 0.09 0.03 0.02 -0.04 7.03 7.13 3h6zA1 ASN 677 HD22 0.07 -0.01 0.05 -0.04 7.74 7.82 3h6zA1 LYS 678 H -0.01 0.45 -0.12 -0.55 8.42 8.19 3h6zA1 LYS 678 HA 0.02 0.05 0.40 -0.75 4.32 4.03 3h6zA1 LYS 678 HB2 -0.07 0.11 0.01 -0.04 1.87 1.88 3h6zA1 LYS 678 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 3h6zA1 LYS 678 HG2 0.01 0.12 0.00 -0.04 1.46 1.55 3h6zA1 LYS 678 HG3 0.01 -0.05 -0.20 -0.04 1.46 1.18 3h6zA1 LYS 678 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 3h6zA1 LYS 678 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 3h6zA1 LYS 678 HE2 0.04 -0.13 -0.07 -0.04 2.99 2.79 3h6zA1 LYS 678 HE3 0.05 0.00 -0.08 -0.04 2.99 2.92 3h6zA1 ILE 679 H -0.12 0.32 -0.24 -0.55 8.25 7.66 3h6zA1 ILE 679 HA -0.01 -0.08 0.35 -0.75 4.18 3.68 3h6zA1 ILE 679 HB 0.01 0.13 0.17 -0.04 1.89 2.16 3h6zA1 ILE 679 HG12 -0.56 0.36 0.18 -0.04 1.49 1.42 3h6zA1 ILE 679 HG13 -0.40 0.00 0.00 -0.04 1.21 0.77 3h6zA1 ILE 679 HG23 0.01 0.03 -0.10 -0.04 0.93 0.84 3h6zA1 ILE 679 HD13 -0.06 -0.04 -0.05 -0.04 0.88 0.69 3h6zA1 ASN 680 H 0.03 0.45 -0.16 -0.55 8.53 8.30 3h6zA1 ASN 680 HA 0.02 0.07 0.40 -0.75 4.76 4.49 3h6zA1 ASN 680 HB2 0.04 0.04 0.19 -0.04 2.88 3.11 3h6zA1 ASN 680 HB3 0.03 -0.03 0.01 -0.04 2.79 2.76 3h6zA1 ASN 680 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 3h6zA1 ASN 680 HD22 0.08 0.64 0.24 -0.04 7.74 8.65 3h6zA1 ASP 681 H 0.03 0.47 -0.18 -0.55 8.40 8.17 3h6zA1 ASP 681 HA 0.03 0.04 0.49 -0.75 4.63 4.44 3h6zA1 ASP 681 HB2 0.03 0.05 0.20 -0.04 2.71 2.95 3h6zA1 ASP 681 HB3 0.04 -0.03 0.04 -0.04 2.70 2.70 3h6zA1 SER 682 H 0.05 0.40 -0.03 -0.55 8.46 8.33 3h6zA1 SER 682 HA 0.07 0.08 0.38 -0.75 4.49 4.26 3h6zA1 SER 682 HB2 0.10 0.08 0.14 -0.04 3.95 4.23 3h6zA1 SER 682 HB3 0.07 -0.06 0.16 -0.04 3.93 4.07 3h6zA1 LEU 683 H 0.05 0.18 -0.77 -0.55 8.37 7.28 3h6zA1 LEU 683 HA 0.07 -0.01 0.34 -0.75 4.35 3.99 3h6zA1 LEU 683 HB2 0.02 0.11 0.18 -0.04 1.64 1.92 3h6zA1 LEU 683 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 3h6zA1 LEU 683 HG -0.03 -0.05 0.07 -0.04 1.64 1.59 3h6zA1 LEU 683 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3h6zA1 LEU 683 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3h6zA1 GLN 684 H 0.06 0.37 -0.48 -0.55 8.47 7.87 3h6zA1 GLN 684 HA 0.05 0.04 0.79 -0.75 4.36 4.48 3h6zA1 GLN 684 HB2 0.04 0.08 0.10 -0.04 2.15 2.32 3h6zA1 GLN 684 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 3h6zA1 GLN 684 HG2 0.04 0.13 0.04 -0.04 2.40 2.57 3h6zA1 GLN 684 HG3 0.03 -0.06 0.09 -0.04 2.39 2.42 3h6zA1 GLN 684 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 3h6zA1 GLN 684 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 3h6zA1 SER 685 H 0.06 0.10 0.19 -0.55 8.46 8.27 3h6zA1 SER 685 HA 0.09 0.12 0.78 -0.75 4.49 4.73 3h6zA1 SER 685 HB2 0.09 -0.10 0.08 -0.04 3.95 3.98 3h6zA1 SER 685 HB3 0.09 0.11 0.15 -0.04 3.93 4.24 3h6zA1 ARG 686 H 0.09 0.15 0.20 -0.55 8.46 8.35 3h6zA1 ARG 686 HA -0.05 0.08 0.56 -0.75 4.34 4.18 3h6zA1 ARG 686 HB2 -0.10 -0.00 0.12 -0.04 1.90 1.88 3h6zA1 ARG 686 HB3 -0.26 -0.02 0.09 -0.04 1.80 1.56 3h6zA1 ARG 686 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.66 3h6zA1 ARG 686 HG3 0.03 -0.00 0.11 -0.04 1.67 1.77 3h6zA1 ARG 686 HD2 -0.09 0.01 0.05 -0.04 3.22 3.14 3h6zA1 ARG 686 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.14 3h6zA1 PHE 687 H 0.26 -0.04 -0.15 -0.55 8.34 7.86 3h6zA1 PHE 687 HA -0.06 0.14 0.70 -0.75 4.62 4.65 3h6zA1 PHE 687 HB2 -0.06 -0.05 -0.02 -0.04 3.15 2.98 3h6zA1 PHE 687 HB3 -0.05 0.02 0.02 -0.04 3.06 3.00 3h6zA1 PHE 687 HD2 -0.11 -0.07 0.01 -0.04 7.28 7.07 3h6zA1 PHE 687 HE2 -0.29 0.06 -0.04 -0.04 7.38 7.07 3h6zA1 PHE 687 HZ -1.64 0.02 -0.20 -0.04 7.32 5.46 3h6zA1 ARG 688 H 0.13 0.19 0.14 -0.55 8.46 8.37 3h6zA1 ARG 688 HA 0.07 0.14 0.61 -0.75 4.34 4.40 3h6zA1 ARG 688 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 3h6zA1 ARG 688 HB3 0.03 0.02 -0.16 -0.04 1.80 1.65 3h6zA1 ARG 688 HG2 0.04 0.24 -0.32 -0.04 1.67 1.59 3h6zA1 ARG 688 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 3h6zA1 ARG 688 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.15 3h6zA1 ARG 688 HD3 0.04 -0.09 -0.06 -0.04 3.22 3.06 3h6zA1 LEU 689 H 0.04 0.12 0.08 -0.55 8.37 8.06 3h6zA1 LEU 689 HA 0.02 0.06 0.34 -0.75 4.35 4.02 3h6zA1 LEU 689 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 3h6zA1 LEU 689 HB3 0.01 0.08 0.03 -0.04 1.64 1.73 3h6zA1 LEU 689 HG 0.03 -0.03 0.03 -0.04 1.64 1.63 3h6zA1 LEU 689 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 3h6zA1 LEU 689 HD23 0.02 -0.01 -0.38 -0.04 0.89 0.48 3h6zA1 GLY 690 H 0.02 0.66 0.35 -0.55 8.43 8.91 3h6zA1 GLY 690 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 3h6zA1 GLY 690 HA3 0.02 0.10 0.55 -0.51 4.01 4.17 3h6zA1 LEU 691 H 0.06 0.22 0.03 -0.55 8.37 8.14 3h6zA1 LEU 691 HA 0.08 0.17 0.62 -0.75 4.35 4.46 3h6zA1 LEU 691 HB2 0.16 -0.06 0.15 -0.04 1.64 1.85 3h6zA1 LEU 691 HB3 0.17 0.01 -0.06 -0.04 1.64 1.72 3h6zA1 LEU 691 HG 0.08 0.07 -0.07 -0.04 1.64 1.69 3h6zA1 LEU 691 HD13 0.10 -0.03 0.07 -0.04 0.93 1.03 3h6zA1 LEU 691 HD23 0.06 0.01 -0.21 -0.04 0.89 0.72 3h6zA1 ASN 692 H 0.10 0.71 0.44 -0.55 8.53 9.24 3h6zA1 ASN 692 HA 0.05 0.38 1.20 -0.75 4.76 5.63 3h6zA1 ASN 692 HB2 0.12 -0.12 0.17 -0.04 2.88 3.02 3h6zA1 ASN 692 HB3 0.04 -0.03 0.16 -0.04 2.79 2.92 3h6zA1 ASN 692 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 3h6zA1 ASN 692 HD22 0.09 -0.11 -0.01 -0.04 7.74 7.67 3h6zA1 LEU 693 H 0.05 0.41 0.22 -0.55 8.37 8.51 3h6zA1 LEU 693 HA 0.18 0.05 0.61 -0.75 4.35 4.44 3h6zA1 LEU 693 HB2 0.26 0.28 0.13 -0.04 1.64 2.27 3h6zA1 LEU 693 HB3 0.41 0.01 -0.03 -0.04 1.64 1.98 3h6zA1 LEU 693 HG 0.04 -0.05 -0.24 -0.04 1.64 1.35 3h6zA1 LEU 693 HD13 -0.04 -0.01 -0.38 -0.04 0.93 0.45 3h6zA1 LEU 693 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 3h6zA1 GLU 694 H 0.09 0.78 0.16 -0.55 8.60 9.08 3h6zA1 GLU 694 HA 0.07 0.16 0.83 -0.75 4.29 4.59 3h6zA1 GLU 694 HB2 0.15 0.08 -0.03 -0.04 2.09 2.25 3h6zA1 GLU 694 HB3 0.17 -0.01 -0.14 -0.04 1.99 1.97 3h6zA1 GLU 694 HG2 0.12 0.03 -0.16 -0.04 2.34 2.30 3h6zA1 GLU 694 HG3 0.19 -0.04 -0.24 -0.04 2.34 2.21 3h6zA1 CYS 695 H 0.11 0.43 0.22 -0.55 8.50 8.70 3h6zA1 CYS 695 HA 0.03 0.25 0.91 -0.75 4.58 5.01 3h6zA1 CYS 695 HB2 -0.10 -0.05 -0.24 -0.04 2.97 2.53 3h6zA1 CYS 695 HB3 0.05 0.07 0.00 -0.04 2.97 3.05 3h6zA1 VAL 696 H 0.18 0.53 0.26 -0.55 8.24 8.66 3h6zA1 VAL 696 HA 0.19 0.06 0.47 -0.75 4.13 4.09 3h6zA1 VAL 696 HB 0.27 -0.04 0.17 -0.04 2.12 2.48 3h6zA1 VAL 696 HG13 0.27 0.01 -0.18 -0.04 0.97 1.03 3h6zA1 VAL 696 HG23 0.08 0.04 0.09 -0.04 0.95 1.13 3h6zA1 ASP 697 H 0.15 0.64 0.41 -0.55 8.40 9.05 3h6zA1 ASP 697 HA -0.06 -0.02 0.50 -0.75 4.63 4.30 3h6zA1 ASP 697 HB2 -0.05 -0.00 -0.02 -0.04 2.71 2.59 3h6zA1 ASP 697 HB3 0.03 0.35 0.15 -0.04 2.70 3.19 3h6zA1 LYS 698 H 0.34 0.17 0.18 -0.55 8.42 8.56 3h6zA1 LYS 698 HA 0.13 0.14 0.31 -0.75 4.32 4.15 3h6zA1 LYS 698 HB2 0.13 0.04 0.09 -0.04 1.87 2.09 3h6zA1 LYS 698 HB3 0.31 0.08 0.08 -0.04 1.79 2.21 3h6zA1 LYS 698 HG2 0.55 0.01 -0.00 -0.04 1.46 1.97 3h6zA1 LYS 698 HG3 0.24 -0.12 -0.02 -0.04 1.46 1.51 3h6zA1 LYS 698 HD2 0.19 -0.07 -0.04 -0.04 1.69 1.72 3h6zA1 LYS 698 HD3 0.13 0.03 -0.07 -0.04 1.68 1.72 3h6zA1 LYS 698 HE2 0.14 0.01 0.04 -0.04 2.99 3.14 3h6zA1 LYS 698 HE3 0.29 0.02 -0.02 -0.04 2.99 3.23 3h6zA1 ASP 699 H -0.00 -0.03 -0.47 -0.55 8.40 7.35 3h6zA1 ASP 699 HA 0.01 0.20 0.73 -0.75 4.63 4.81 3h6zA1 ASP 699 HB2 -0.06 -0.03 -0.06 -0.04 2.71 2.52 3h6zA1 ASP 699 HB3 -0.03 0.02 0.04 -0.04 2.70 2.70 3h6zA1 ARG 700 H 0.02 0.33 -0.42 -0.55 8.46 7.84 3h6zA1 ARG 700 HA 0.01 0.14 0.65 -0.75 4.34 4.38 3h6zA1 ARG 700 HB2 -0.03 -0.01 -0.32 -0.04 1.90 1.50 3h6zA1 ARG 700 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.81 3h6zA1 ARG 700 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3h6zA1 ARG 700 HG3 -0.03 0.09 0.07 -0.04 1.67 1.76 3h6zA1 ARG 700 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 3h6zA1 ARG 700 HD3 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3h6zA1 ILE 701 H 0.08 0.15 0.03 -0.55 8.25 7.96 3h6zA1 ILE 701 HA 0.19 0.15 0.29 -0.75 4.18 4.05 3h6zA1 ILE 701 HB 0.42 -0.06 0.11 -0.04 1.89 2.32 3h6zA1 ILE 701 HG12 0.12 -0.07 0.04 -0.04 1.49 1.54 3h6zA1 ILE 701 HG13 0.28 0.29 -0.32 -0.04 1.21 1.43 3h6zA1 ILE 701 HG23 0.09 -0.00 -0.05 -0.04 0.93 0.93 3h6zA1 ILE 701 HD13 0.17 0.00 -0.08 -0.04 0.88 0.92 3h6zA1 SER 702 H 0.09 0.14 -0.45 -0.55 8.46 7.69 3h6zA1 SER 702 HA 0.16 0.13 0.57 -0.75 4.49 4.59 3h6zA1 SER 702 HB2 0.01 -0.11 0.15 -0.04 3.95 3.95 3h6zA1 SER 702 HB3 0.06 -0.01 0.00 -0.04 3.93 3.94 3h6zA1 GLN 703 H 0.16 0.45 -0.32 -0.55 8.47 8.21 3h6zA1 GLN 703 HA 0.13 0.11 0.78 -0.75 4.36 4.63 3h6zA1 GLN 703 HB2 0.02 -0.06 -0.22 -0.04 2.15 1.85 3h6zA1 GLN 703 HB3 0.03 -0.01 -0.22 -0.04 2.02 1.77 3h6zA1 GLN 703 HG2 0.07 -0.08 -0.51 -0.04 2.40 1.84 3h6zA1 GLN 703 HG3 0.07 0.03 -0.32 -0.04 2.39 2.13 3h6zA1 GLN 703 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.77 3h6zA1 GLN 703 HE22 -0.03 -0.06 -0.12 -0.04 7.69 7.45 3h6zA1 VAL 704 H 0.36 0.64 0.23 -0.55 8.24 8.93 3h6zA1 VAL 704 HA 0.17 0.18 1.00 -0.75 4.13 4.74 3h6zA1 VAL 704 HB 0.15 -0.10 -0.26 -0.04 2.12 1.87 3h6zA1 VAL 704 HG13 0.04 0.02 -0.28 -0.04 0.97 0.71 3h6zA1 VAL 704 HG23 0.30 0.01 -0.12 -0.04 0.95 1.11 3h6zA1 ARG 705 H 0.14 0.73 0.32 -0.55 8.46 9.10 3h6zA1 ARG 705 HA 0.11 0.27 1.03 -0.75 4.34 5.00 3h6zA1 ARG 705 HB2 -0.09 -0.03 -0.10 -0.04 1.90 1.63 3h6zA1 ARG 705 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 3h6zA1 ARG 705 HG2 0.08 -0.01 0.02 -0.04 1.67 1.72 3h6zA1 ARG 705 HG3 0.16 0.04 0.08 -0.04 1.67 1.91 3h6zA1 ARG 705 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.94 3h6zA1 ARG 705 HD3 -0.73 -0.04 -0.03 -0.04 3.22 2.38 3h6zA1 LEU 706 H 0.01 0.42 0.39 -0.55 8.37 8.65 3h6zA1 LEU 706 HA -0.08 0.15 0.63 -0.75 4.35 4.30 3h6zA1 LEU 706 HB2 -0.62 -0.04 0.29 -0.04 1.64 1.23 3h6zA1 LEU 706 HB3 -0.36 -0.10 0.25 -0.04 1.64 1.39 3h6zA1 LEU 706 HG -0.47 0.02 0.09 -0.04 1.64 1.23 3h6zA1 LEU 706 HD13 -0.89 -0.03 0.07 -0.04 0.93 0.03 3h6zA1 LEU 706 HD23 -0.07 0.05 -0.03 -0.04 0.89 0.80 3h6zA1 ALA 707 H 0.01 0.62 0.51 -0.55 8.40 8.99 3h6zA1 ALA 707 HA 0.06 0.18 0.92 -0.75 4.34 4.75 3h6zA1 ALA 707 HB3 -0.13 -0.03 -0.19 -0.04 1.41 1.02 3h6zA1 THR 708 H -0.13 0.42 0.29 -0.55 8.28 8.31 3h6zA1 THR 708 HA -0.02 0.34 1.05 -0.75 4.39 5.00 3h6zA1 THR 708 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 3h6zA1 THR 708 HG23 -0.00 0.05 -0.25 -0.04 1.22 0.98 3h6zA1 VAL 709 H -0.02 0.61 0.25 -0.55 8.24 8.53 3h6zA1 VAL 709 HA -0.15 0.21 0.73 -0.75 4.13 4.16 3h6zA1 VAL 709 HB 0.02 -0.07 0.24 -0.04 2.12 2.26 3h6zA1 VAL 709 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 3h6zA1 VAL 709 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.82 3h6zA1 THR 710 H -0.09 0.59 0.46 -0.55 8.28 8.68 3h6zA1 THR 710 HA -0.03 0.12 0.88 -0.75 4.39 4.61 3h6zA1 THR 710 HB 0.04 0.01 0.05 -0.04 4.32 4.38 3h6zA1 THR 710 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 3h6zA1 LYS 711 H -0.11 0.17 0.33 -0.55 8.42 8.25 3h6zA1 LYS 711 HA 0.01 0.22 0.87 -0.75 4.32 4.67 3h6zA1 LYS 711 HB2 -0.36 -0.09 0.02 -0.04 1.87 1.40 3h6zA1 LYS 711 HB3 0.19 0.07 -0.01 -0.04 1.79 2.00 3h6zA1 LYS 711 HG2 -0.03 0.08 -0.07 -0.04 1.46 1.41 3h6zA1 LYS 711 HG3 -0.16 -0.08 -0.45 -0.04 1.46 0.73 3h6zA1 LYS 711 HD2 -0.35 -0.03 -0.09 -0.04 1.69 1.17 3h6zA1 LYS 711 HD3 0.05 0.04 -0.06 -0.04 1.68 1.66 3h6zA1 LYS 711 HE2 -0.35 -0.01 -0.12 -0.04 2.99 2.47 3h6zA1 LYS 711 HE3 -0.82 -0.02 -0.10 -0.04 2.99 2.01 3h6zA1 ILE 712 H 0.11 0.28 0.11 -0.55 8.25 8.20 3h6zA1 ILE 712 HA 0.24 0.33 0.71 -0.75 4.18 4.70 3h6zA1 ILE 712 HB 0.09 -0.01 0.10 -0.04 1.89 2.02 3h6zA1 ILE 712 HG12 0.05 0.04 -0.12 -0.04 1.49 1.42 3h6zA1 ILE 712 HG13 0.05 -0.14 -0.71 -0.04 1.21 0.37 3h6zA1 ILE 712 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 3h6zA1 ILE 712 HD13 0.07 -0.00 -0.29 -0.04 0.88 0.62 3h6zA1 VAL 713 H 0.44 0.48 0.07 -0.55 8.24 8.68 3h6zA1 VAL 713 HA 0.08 0.15 0.59 -0.75 4.13 4.19 3h6zA1 VAL 713 HB -0.00 0.15 0.15 -0.04 2.12 2.37 3h6zA1 VAL 713 HG13 0.18 0.00 -0.16 -0.04 0.97 0.95 3h6zA1 VAL 713 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 3h6zA1 GLY 714 H -0.00 0.25 0.09 -0.55 8.43 8.22 3h6zA1 GLY 714 HA2 0.04 0.15 0.35 -0.51 4.01 4.05 3h6zA1 GLY 714 HA3 -0.03 0.03 0.42 -0.51 4.01 3.92 3h6zA1 ASP 715 H 0.11 0.10 -0.15 -0.55 8.40 7.90 3h6zA1 ASP 715 HA 0.04 -0.07 0.26 -0.75 4.63 4.11 3h6zA1 ASP 715 HB2 0.20 0.23 -0.11 -0.04 2.71 2.99 3h6zA1 ASP 715 HB3 -0.16 -0.14 0.18 -0.04 2.70 2.55 3h6zA1 ARG 716 H 0.22 0.56 -0.76 -0.55 8.46 7.93 3h6zA1 ARG 716 HA 0.12 0.02 0.90 -0.75 4.34 4.63 3h6zA1 ARG 716 HB2 0.28 0.20 0.09 -0.04 1.90 2.43 3h6zA1 ARG 716 HB3 0.43 -0.04 -0.09 -0.04 1.80 2.05 3h6zA1 ARG 716 HG2 0.29 -0.12 -0.09 -0.04 1.67 1.72 3h6zA1 ARG 716 HG3 0.31 0.13 -0.06 -0.04 1.67 2.01 3h6zA1 ARG 716 HD2 -0.08 -0.03 -0.09 -0.04 3.22 2.98 3h6zA1 ARG 716 HD3 0.10 0.02 -0.08 -0.04 3.22 3.22 3h6zA1 LEU 717 H 0.16 0.73 0.30 -0.55 8.37 9.02 3h6zA1 LEU 717 HA 0.08 0.24 0.93 -0.75 4.35 4.84 3h6zA1 LEU 717 HB2 -0.21 -0.00 -0.01 -0.04 1.64 1.38 3h6zA1 LEU 717 HB3 -0.23 -0.01 -0.01 -0.04 1.64 1.35 3h6zA1 LEU 717 HG -0.17 0.00 -0.08 -0.04 1.64 1.35 3h6zA1 LEU 717 HD13 -0.89 0.00 -0.08 -0.04 0.93 -0.08 3h6zA1 LEU 717 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 3h6zA1 PHE 718 H -0.30 0.59 0.32 -0.55 8.34 8.39 3h6zA1 PHE 718 HA -0.81 0.34 1.07 -0.75 4.62 4.47 3h6zA1 PHE 718 HB2 -2.59 0.04 -0.02 -0.04 3.15 0.53 3h6zA1 PHE 718 HB3 -0.81 -0.16 0.11 -0.04 3.06 2.16 3h6zA1 PHE 718 HD2 -1.29 -0.04 -0.34 -0.04 7.28 5.57 3h6zA1 PHE 718 HE2 -0.21 0.00 -0.33 -0.04 7.38 6.80 3h6zA1 PHE 718 HZ -0.17 -0.01 -0.32 -0.04 7.32 6.78 3h6zA1 LEU 719 H -1.35 0.63 0.14 -0.55 8.37 7.25 3h6zA1 LEU 719 HA -0.45 0.32 0.89 -0.75 4.35 4.36 3h6zA1 LEU 719 HB2 -1.00 0.00 0.11 -0.04 1.64 0.71 3h6zA1 LEU 719 HB3 -0.56 -0.05 -0.12 -0.04 1.64 0.87 3h6zA1 LEU 719 HG -0.47 -0.13 -0.62 -0.04 1.64 0.38 3h6zA1 LEU 719 HD13 -0.39 0.03 -0.16 -0.04 0.93 0.37 3h6zA1 LEU 719 HD23 -0.30 0.01 -0.30 -0.04 0.89 0.26 3h6zA1 ARG 720 H -0.26 0.67 0.34 -0.55 8.46 8.65 3h6zA1 ARG 720 HA -0.29 0.19 0.72 -0.75 4.34 4.21 3h6zA1 ARG 720 HB2 0.09 -0.06 -0.06 -0.04 1.90 1.83 3h6zA1 ARG 720 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.84 3h6zA1 ARG 720 HG2 -0.01 0.29 -0.08 -0.04 1.67 1.82 3h6zA1 ARG 720 HG3 0.05 -0.09 -0.13 -0.04 1.67 1.46 3h6zA1 ARG 720 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.08 3h6zA1 ARG 720 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.09 3h6zA1 TYR 721 H -0.25 0.56 0.31 -0.55 8.29 8.36 3h6zA1 TYR 721 HA -0.04 0.19 0.66 -0.75 4.56 4.62 3h6zA1 TYR 721 HB2 -0.12 -0.07 0.07 -0.04 3.06 2.90 3h6zA1 TYR 721 HB3 -0.12 -0.10 0.09 -0.04 2.98 2.81 3h6zA1 TYR 721 HD2 -0.05 0.04 -0.20 -0.04 7.15 6.90 3h6zA1 TYR 721 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.68 3h6zA1 PHE 722 H 0.36 0.42 0.28 -0.55 8.34 8.84 3h6zA1 PHE 722 HA -0.00 0.14 0.20 -0.75 4.62 4.21 3h6zA1 PHE 722 HB2 -0.03 -0.03 0.07 -0.04 3.15 3.12 3h6zA1 PHE 722 HB3 -0.04 0.05 0.06 -0.04 3.06 3.09 3h6zA1 PHE 722 HD2 -0.02 0.19 0.04 -0.04 7.28 7.44 3h6zA1 PHE 722 HE2 -0.04 0.04 -0.12 -0.04 7.38 7.22 3h6zA1 PHE 722 HZ -0.03 0.02 -0.21 -0.04 7.32 7.06 3h6zA1 ASP 723 H -0.75 0.05 -0.16 -0.55 8.40 7.00 3h6zA1 ASP 723 HA -0.21 0.17 0.57 -0.75 4.63 4.41 3h6zA1 ASP 723 HB2 -0.34 0.02 0.14 -0.04 2.71 2.50 3h6zA1 ASP 723 HB3 -0.81 -0.03 0.01 -0.04 2.70 1.82 3h6zA1 SER 724 H -0.09 0.52 -0.38 -0.55 8.46 7.97 3h6zA1 SER 724 HA -0.05 0.14 0.69 -0.75 4.49 4.52 3h6zA1 SER 724 HB2 -0.11 -0.05 -0.35 -0.04 3.95 3.40 3h6zA1 SER 724 HB3 0.06 0.08 -0.07 -0.04 3.93 3.96 3h6zA1 ASP 725 H 0.00 0.15 0.08 -0.55 8.40 8.09 3h6zA1 ASP 725 HA 0.01 0.29 0.76 -0.75 4.63 4.94 3h6zA1 ASP 725 HB2 -0.00 0.03 0.18 -0.04 2.71 2.87 3h6zA1 ASP 725 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 3h6zA1 ASP 726 H 0.07 0.03 -0.17 -0.55 8.40 7.78 3h6zA1 ASP 726 HA 0.11 0.23 0.86 -0.75 4.63 5.08 3h6zA1 ASP 726 HB2 0.08 -0.02 -0.02 -0.04 2.71 2.71 3h6zA1 ASP 726 HB3 0.18 -0.05 0.00 -0.04 2.70 2.79 3h6zA1 GLY 727 H 0.09 0.33 0.23 -0.55 8.43 8.54 3h6zA1 GLY 727 HA2 -0.81 -0.04 0.38 -0.51 4.01 3.03 3h6zA1 GLY 727 HA3 -0.78 0.43 0.71 -0.51 4.01 3.86 3h6zA1 PHE 728 H -1.28 0.38 0.29 -0.55 8.34 7.19 3h6zA1 PHE 728 HA -0.18 0.08 0.55 -0.75 4.62 4.32 3h6zA1 PHE 728 HB2 0.01 0.08 0.16 -0.04 3.15 3.36 3h6zA1 PHE 728 HB3 -0.04 0.07 -0.05 -0.04 3.06 3.00 3h6zA1 PHE 728 HD2 -0.03 0.08 -0.43 -0.04 7.28 6.86 3h6zA1 PHE 728 HE2 0.04 0.11 -0.08 -0.04 7.38 7.41 3h6zA1 PHE 728 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 3h6zA1 TRP 729 H 0.49 0.10 0.10 -0.55 7.97 8.12 3h6zA1 TRP 729 HA 0.07 0.38 0.95 -0.75 4.62 5.27 3h6zA1 TRP 729 HB2 0.20 -0.06 -0.14 -0.04 3.23 3.20 3h6zA1 TRP 729 HB3 0.19 0.06 -0.05 -0.04 3.23 3.39 3h6zA1 TRP 729 HD1 0.29 -0.08 -0.12 -0.04 7.22 7.27 3h6zA1 TRP 729 HE1 0.04 -0.01 -0.06 -0.04 10.20 10.12 3h6zA1 TRP 729 HE3 0.16 0.06 -0.48 -0.04 7.59 7.28 3h6zA1 TRP 729 HZ2 -0.04 -0.00 -0.08 -0.04 7.44 7.27 3h6zA1 TRP 729 HZ3 0.11 0.05 -0.35 -0.04 7.13 6.90 3h6zA1 TRP 729 HH2 0.04 -0.03 -0.20 -0.04 7.19 6.96 3h6zA1 CYS 730 H 0.25 0.59 0.34 -0.55 8.50 9.14 3h6zA1 CYS 730 HA 0.26 0.07 0.15 -0.75 4.58 4.31 3h6zA1 CYS 730 HB2 0.18 -0.09 0.15 -0.04 2.97 3.17 3h6zA1 CYS 730 HB3 0.40 0.14 0.02 -0.04 2.97 3.49 3h6zA1 HIS 731 H 0.23 0.10 0.13 -0.55 8.41 8.32 3h6zA1 HIS 731 HA 0.16 0.18 0.72 -0.75 4.63 4.93 3h6zA1 HIS 731 HB2 0.12 0.14 0.11 -0.04 3.26 3.59 3h6zA1 HIS 731 HB3 0.02 -0.17 0.11 -0.04 3.20 3.11 3h6zA1 HIS 731 HD2 0.35 0.03 0.01 -0.04 6.97 7.31 3h6zA1 HIS 731 HE1 0.20 0.06 0.06 -0.04 7.75 8.02 3h6zA1 GLU 732 H -0.31 0.73 0.44 -0.55 8.60 8.91 3h6zA1 GLU 732 HA -0.15 0.00 0.53 -0.75 4.29 3.91 3h6zA1 GLU 732 HB2 -0.23 0.30 0.35 -0.04 2.09 2.47 3h6zA1 GLU 732 HB3 0.11 -0.01 0.11 -0.04 1.99 2.16 3h6zA1 GLU 732 HG2 0.21 0.09 0.03 -0.04 2.34 2.62 3h6zA1 GLU 732 HG3 0.26 -0.08 0.15 -0.04 2.34 2.64 3h6zA1 ASP 733 H 0.72 0.02 -0.37 -0.55 8.40 8.23 3h6zA1 ASP 733 HA 0.13 0.14 0.51 -0.75 4.63 4.65 3h6zA1 ASP 733 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 3h6zA1 ASP 733 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 3h6zA1 SER 734 H 0.11 0.58 -0.19 -0.55 8.46 8.41 3h6zA1 SER 734 HA 0.02 0.04 0.39 -0.75 4.49 4.19 3h6zA1 SER 734 HB2 0.05 -0.02 0.13 -0.04 3.95 4.08 3h6zA1 SER 734 HB3 0.09 -0.09 0.16 -0.04 3.93 4.05 3h6zA1 PRO 735 HA -0.01 0.21 0.44 -0.51 4.44 4.56 3h6zA1 PRO 735 HB2 0.14 0.01 0.12 -0.04 2.28 2.51 3h6zA1 PRO 735 HB3 0.10 0.01 0.18 -0.04 2.02 2.27 3h6zA1 PRO 735 HG2 0.12 0.05 0.04 -0.04 2.03 2.20 3h6zA1 PRO 735 HG3 0.12 -0.00 0.11 -0.04 2.03 2.22 3h6zA1 PRO 735 HD2 0.05 0.03 0.25 -0.04 3.68 3.96 3h6zA1 PRO 735 HD3 0.04 0.15 0.26 -0.04 3.65 4.06 3h6zA1 ILE 736 H -0.01 0.02 -0.49 -0.55 8.25 7.22 3h6zA1 ILE 736 HA -0.09 0.26 0.92 -0.75 4.18 4.52 3h6zA1 ILE 736 HB 0.13 -0.06 0.18 -0.04 1.89 2.11 3h6zA1 ILE 736 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 3h6zA1 ILE 736 HG13 0.17 0.03 -0.18 -0.04 1.21 1.19 3h6zA1 ILE 736 HG23 0.18 0.01 -0.05 -0.04 0.93 1.02 3h6zA1 ILE 736 HD13 -0.08 0.02 -0.00 -0.04 0.88 0.78 3h6zA1 ILE 737 H -0.20 0.35 -0.09 -0.55 8.25 7.75 3h6zA1 ILE 737 HA -0.15 0.14 0.99 -0.75 4.18 4.40 3h6zA1 ILE 737 HB 0.08 -0.02 -0.08 -0.04 1.89 1.83 3h6zA1 ILE 737 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.35 3h6zA1 ILE 737 HG13 0.07 0.09 0.01 -0.04 1.21 1.34 3h6zA1 ILE 737 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 3h6zA1 ILE 737 HD13 -0.19 0.04 -0.08 -0.04 0.88 0.60 3h6zA1 HIS 738 H -0.12 0.60 0.27 -0.55 8.41 8.62 3h6zA1 HIS 738 HA -0.83 0.21 0.81 -0.75 4.63 4.06 3h6zA1 HIS 738 HB2 -0.59 -0.06 -0.05 -0.04 3.26 2.52 3h6zA1 HIS 738 HB3 -1.12 -0.06 0.02 -0.04 3.20 1.99 3h6zA1 HIS 738 HD2 -0.81 -0.03 -0.32 -0.04 6.97 5.77 3h6zA1 HIS 738 HE1 -0.33 -0.04 -0.02 -0.04 7.75 7.32 3h6zA1 PRO 739 HA -0.14 0.20 0.44 -0.51 4.44 4.43 3h6zA1 PRO 739 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 3h6zA1 PRO 739 HB3 -0.24 0.00 -0.31 -0.04 2.02 1.43 3h6zA1 PRO 739 HG2 0.06 -0.06 -0.05 -0.04 2.03 1.94 3h6zA1 PRO 739 HG3 -0.09 0.03 -0.01 -0.04 2.03 1.93 3h6zA1 PRO 739 HD2 -0.45 0.08 0.16 -0.04 3.68 3.43 3h6zA1 PRO 739 HD3 -1.24 0.24 0.09 -0.04 3.65 2.69 3h6zA1 VAL 740 H 0.14 0.55 0.33 -0.55 8.24 8.71 3h6zA1 VAL 740 HA 0.23 -0.03 0.56 -0.75 4.13 4.14 3h6zA1 VAL 740 HB 0.39 -0.03 0.07 -0.04 2.12 2.51 3h6zA1 VAL 740 HG13 0.19 0.06 0.18 -0.04 0.97 1.35 3h6zA1 VAL 740 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 3h6zA1 GLY 741 H 0.17 0.09 0.14 -0.55 8.43 8.28 3h6zA1 GLY 741 HA2 -0.02 0.00 0.29 -0.51 4.01 3.77 3h6zA1 GLY 741 HA3 -0.00 0.25 0.62 -0.51 4.01 4.36 3h6zA1 TRP 742 H 0.25 0.46 -0.25 -0.55 7.97 7.88 3h6zA1 TRP 742 HA -0.07 0.09 0.28 -0.75 4.62 4.16 3h6zA1 TRP 742 HB2 -0.10 0.10 0.02 -0.04 3.23 3.21 3h6zA1 TRP 742 HB3 -0.10 -0.03 0.02 -0.04 3.23 3.09 3h6zA1 TRP 742 HD1 0.03 -0.01 -0.02 -0.04 7.22 7.18 3h6zA1 TRP 742 HE1 -0.31 0.02 -0.06 -0.04 10.20 9.80 3h6zA1 TRP 742 HE3 -0.29 -0.09 -0.24 -0.04 7.59 6.93 3h6zA1 TRP 742 HZ2 -1.87 0.00 -0.11 -0.04 7.44 5.42 3h6zA1 TRP 742 HZ3 -0.97 0.01 -0.17 -0.04 7.13 5.95 3h6zA1 TRP 742 HH2 -0.83 0.02 -0.13 -0.04 7.19 6.21 3h6zA1 ALA 743 H 0.24 0.07 -0.14 -0.55 8.40 8.03 3h6zA1 ALA 743 HA -0.39 0.04 0.29 -0.75 4.34 3.53 3h6zA1 ALA 743 HB3 0.17 0.06 -0.15 -0.04 1.41 1.45 3h6zA1 THR 744 H -0.03 0.02 -0.33 -0.55 8.28 7.39 3h6zA1 THR 744 HA -0.08 0.19 0.51 -0.75 4.39 4.25 3h6zA1 THR 744 HB -0.05 0.06 0.01 -0.04 4.32 4.29 3h6zA1 THR 744 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 3h6zA1 THR 745 H -0.14 0.34 -0.25 -0.55 8.28 7.69 3h6zA1 THR 745 HA -0.06 0.08 0.52 -0.75 4.39 4.17 3h6zA1 THR 745 HB -0.24 0.07 0.16 -0.04 4.32 4.27 3h6zA1 THR 745 HG23 -0.08 -0.03 -0.12 -0.04 1.22 0.95 3h6zA1 VAL 746 H -0.49 0.51 -0.06 -0.55 8.24 7.65 3h6zA1 VAL 746 HA -0.06 0.01 0.26 -0.75 4.13 3.59 3h6zA1 VAL 746 HB -1.36 0.09 0.09 -0.04 2.12 0.90 3h6zA1 VAL 746 HG13 -0.56 0.01 -0.18 -0.04 0.97 0.19 3h6zA1 VAL 746 HG23 -0.67 -0.01 -0.07 -0.04 0.95 0.16 3h6zA1 GLY 747 H -0.24 0.31 -0.25 -0.55 8.43 7.70 3h6zA1 GLY 747 HA2 -0.11 0.05 0.24 -0.51 4.01 3.68 3h6zA1 GLY 747 HA3 -0.11 0.09 0.75 -0.51 4.01 4.23 3h6zA1 HIS 748 H -0.26 0.17 0.12 -0.55 8.41 7.89 3h6zA1 HIS 748 HA -0.10 0.11 0.58 -0.75 4.63 4.46 3h6zA1 HIS 748 HB2 -0.62 -0.03 -0.05 -0.04 3.26 2.53 3h6zA1 HIS 748 HB3 -0.30 -0.12 -0.02 -0.04 3.20 2.72 3h6zA1 HIS 748 HD2 0.04 -0.04 -0.14 -0.04 6.97 6.78 3h6zA1 HIS 748 HE1 0.12 -0.09 -0.46 -0.04 7.75 7.28 3h6zA1 ASN 749 H -0.48 0.21 0.15 -0.55 8.53 7.87 3h6zA1 ASN 749 HA -0.03 0.06 0.52 -0.75 4.76 4.56 3h6zA1 ASN 749 HB2 -0.16 0.27 0.28 -0.04 2.88 3.22 3h6zA1 ASN 749 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.65 3h6zA1 ASN 749 HD21 -0.11 -0.04 0.00 -0.04 7.03 6.83 3h6zA1 ASN 749 HD22 -0.11 0.03 -0.05 -0.04 7.74 7.57 3h6zA1 LEU 750 H 0.03 0.22 0.18 -0.55 8.37 8.26 3h6zA1 LEU 750 HA 0.13 0.25 0.95 -0.75 4.35 4.93 3h6zA1 LEU 750 HB2 0.11 0.00 -0.23 -0.04 1.64 1.49 3h6zA1 LEU 750 HB3 0.06 0.02 0.02 -0.04 1.64 1.70 3h6zA1 LEU 750 HG 0.09 -0.03 -0.35 -0.04 1.64 1.31 3h6zA1 LEU 750 HD13 0.13 -0.00 -0.13 -0.04 0.93 0.88 3h6zA1 LEU 750 HD23 0.19 -0.03 -0.13 -0.04 0.89 0.88 3h6zA1 ALA 751 H 0.08 0.68 0.35 -0.55 8.40 8.96 3h6zA1 ALA 751 HA 0.06 0.13 0.80 -0.75 4.34 4.59 3h6zA1 ALA 751 HB3 0.10 0.00 0.07 -0.04 1.41 1.54 3h6zA1 ALA 752 H -0.01 0.37 0.16 -0.55 8.40 8.37 3h6zA1 ALA 752 HA -1.02 0.08 0.69 -0.75 4.34 3.33 3h6zA1 ALA 752 HB3 -0.30 0.01 -0.08 -0.04 1.41 1.00 3h6zA1 PRO 753 HA -0.05 0.15 0.53 -0.51 4.44 4.56 3h6zA1 PRO 753 HB2 -0.06 -0.18 0.02 -0.04 2.28 2.02 3h6zA1 PRO 753 HB3 -0.03 0.10 0.15 -0.04 2.02 2.20 3h6zA1 PRO 753 HG2 -0.25 0.10 0.09 -0.04 2.03 1.92 3h6zA1 PRO 753 HG3 -0.35 0.13 0.09 -0.04 2.03 1.86 3h6zA1 PRO 753 HD2 -0.64 0.07 0.22 -0.04 3.68 3.29 3h6zA1 PRO 753 HD3 -1.89 0.17 0.24 -0.04 3.65 2.12 3h6zA1 GLN 754 H 0.02 0.20 0.20 -0.55 8.47 8.34 3h6zA1 GLN 754 HA 0.02 0.15 0.45 -0.75 4.36 4.22 3h6zA1 GLN 754 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 3h6zA1 GLN 754 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 3h6zA1 GLN 754 HG2 0.01 -0.00 -0.06 -0.04 2.40 2.30 3h6zA1 GLN 754 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 3h6zA1 GLN 754 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 3h6zA1 GLN 754 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 3h6zA1 ASP 755 H 0.03 0.13 -0.05 -0.55 8.40 7.96 3h6zA1 ASP 755 HA 0.03 0.11 0.32 -0.75 4.63 4.33 3h6zA1 ASP 755 HB2 0.05 -0.00 -0.01 -0.04 2.71 2.71 3h6zA1 ASP 755 HB3 0.04 0.07 0.03 -0.04 2.70 2.81 3h6zA1 TYR 756 H 0.11 0.08 -0.46 -0.55 8.29 7.47 3h6zA1 TYR 756 HA -0.00 0.10 0.53 -0.75 4.56 4.44 3h6zA1 TYR 756 HB2 -0.07 -0.01 0.05 -0.04 3.06 2.99 3h6zA1 TYR 756 HB3 -0.12 0.11 0.04 -0.04 2.98 2.96 3h6zA1 TYR 756 HD2 -0.03 0.04 -0.18 -0.04 7.15 6.94 3h6zA1 TYR 756 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 3h6zA1 LEU 757 H 0.11 0.64 -0.06 -0.55 8.37 8.51 3h6zA1 LEU 757 HA 0.05 -0.01 0.46 -0.75 4.35 4.10 3h6zA1 LEU 757 HB2 0.03 0.10 0.16 -0.04 1.64 1.90 3h6zA1 LEU 757 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 3h6zA1 LEU 757 HG 0.03 0.00 0.00 -0.04 1.64 1.64 3h6zA1 LEU 757 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 3h6zA1 LEU 757 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 3h6zA1 GLU 758 H 0.00 0.51 -0.27 -0.55 8.60 8.29 3h6zA1 GLU 758 HA -0.02 0.05 0.44 -0.75 4.29 4.00 3h6zA1 GLU 758 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 3h6zA1 GLU 758 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89 3h6zA1 GLU 758 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 3h6zA1 GLU 758 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 3h6zA1 ARG 759 H -0.06 0.45 -0.11 -0.55 8.46 8.19 3h6zA1 ARG 759 HA -0.08 0.04 0.38 -0.75 4.34 3.93 3h6zA1 ARG 759 HB2 -0.10 0.12 0.28 -0.04 1.90 2.15 3h6zA1 ARG 759 HB3 -0.27 -0.01 0.00 -0.04 1.80 1.48 3h6zA1 ARG 759 HG2 -0.11 -0.01 0.08 -0.04 1.67 1.59 3h6zA1 ARG 759 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 3h6zA1 ARG 759 HD2 -0.22 0.06 0.02 -0.04 3.22 3.04 3h6zA1 ARG 759 HD3 -0.41 0.00 -0.02 -0.04 3.22 2.74 3h6zA1 MET 760 H -0.20 0.53 -0.23 -0.55 8.47 8.01 3h6zA1 MET 760 HA -0.17 0.05 0.37 -0.75 4.52 4.02 3h6zA1 MET 760 HB2 -0.10 0.11 0.08 -0.04 2.15 2.19 3h6zA1 MET 760 HB3 -0.10 -0.06 -0.01 -0.04 2.03 1.82 3h6zA1 MET 760 HG2 -0.62 0.27 -0.00 -0.04 2.63 2.23 3h6zA1 MET 760 HG3 -0.13 -0.12 -0.04 -0.04 2.56 2.23 3h6zA1 MET 760 HE3 -0.65 0.04 -0.11 -0.04 2.10 1.33 3h6zA1 LEU 761 H -0.07 0.48 -0.15 -0.55 8.37 8.09 3h6zA1 LEU 761 HA -0.05 0.05 0.47 -0.75 4.35 4.08 3h6zA1 LEU 761 HB2 -0.03 0.19 0.22 -0.04 1.64 1.97 3h6zA1 LEU 761 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 3h6zA1 LEU 761 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 3h6zA1 LEU 761 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3h6zA1 LEU 761 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3h6zA1 ALA 762 H -0.06 0.65 -0.22 -0.55 8.40 8.22 3h6zA1 ALA 762 HA -0.04 0.01 0.60 -0.75 4.34 4.16 3h6zA1 ALA 762 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 3h6zA1 GLY 763 H -0.07 0.27 -0.89 -0.55 8.43 7.20 3h6zA1 GLY 763 HA2 -0.06 0.35 0.39 -0.51 4.01 4.17 3h6zA1 GLY 763 HA3 -0.08 -0.00 0.18 -0.51 4.01 3.60 3h6zA1 ARG 764 H -0.05 0.09 -0.10 -0.55 8.46 7.84 3h6zA1 ARG 764 HA -0.05 0.19 0.70 -0.75 4.34 4.42 3h6zA1 ARG 764 HB2 -0.05 0.00 -0.10 -0.04 1.90 1.71 3h6zA1 ARG 764 HB3 -0.05 0.04 0.13 -0.04 1.80 1.87 3h6zA1 ARG 764 HG2 -0.04 0.00 0.00 -0.04 1.67 1.59 3h6zA1 ARG 764 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.61 3h6zA1 ARG 764 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 3h6zA1 ARG 764 HD3 -0.04 0.00 -0.19 -0.04 3.22 2.96 3h6zA1 GLU 765 H -0.04 0.25 0.18 -0.55 8.60 8.44 3h6zA1 GLU 765 HA -0.03 0.15 0.75 -0.75 4.29 4.41 3h6zA1 GLU 765 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 3h6zA1 GLU 765 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.97 3h6zA1 GLU 765 HG2 -0.03 0.09 0.09 -0.04 2.34 2.45 3h6zA1 GLU 765 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 3h6zA1 ALA 766 H -0.04 -0.06 -0.61 -0.55 8.40 7.14 3h6zA1 ALA 766 HA -0.03 0.18 0.72 -0.75 4.34 4.46 3h6zA1 ALA 766 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.33 3h6zA1 MET 767 H -0.04 0.31 0.10 -0.55 8.47 8.29 3h6zA1 MET 767 HA -0.04 0.20 0.87 -0.75 4.52 4.79 3h6zA1 MET 767 HB2 -0.04 -0.01 -0.03 -0.04 2.15 2.03 3h6zA1 MET 767 HB3 -0.04 0.02 0.02 -0.04 2.03 1.98 3h6zA1 MET 767 HG2 -0.03 0.17 -0.34 -0.04 2.63 2.39 3h6zA1 MET 767 HG3 -0.03 -0.08 -0.24 -0.04 2.56 2.17 3h6zA1 MET 767 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 3h6zA1 ILE 768 H -0.05 0.12 0.16 -0.55 8.25 7.93 3h6zA1 ILE 768 HA -0.08 0.06 0.55 -0.75 4.18 3.95 3h6zA1 ILE 768 HB -0.06 0.09 0.12 -0.04 1.89 2.00 3h6zA1 ILE 768 HG12 -0.07 -0.06 -0.35 -0.04 1.49 0.98 3h6zA1 ILE 768 HG13 -0.08 0.02 -0.04 -0.04 1.21 1.07 3h6zA1 ILE 768 HG23 -0.05 -0.02 0.07 -0.04 0.93 0.90 3h6zA1 ILE 768 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 3h6zA1 GLU 769 H -0.11 0.23 0.18 -0.55 8.60 8.35 3h6zA1 GLU 769 HA -0.11 0.14 0.93 -0.75 4.29 4.49 3h6zA1 GLU 769 HB2 -0.25 -0.06 0.01 -0.04 2.09 1.75 3h6zA1 GLU 769 HB3 -0.12 0.02 0.07 -0.04 1.99 1.92 3h6zA1 GLU 769 HG2 -0.09 0.23 0.09 -0.04 2.34 2.53 3h6zA1 GLU 769 HG3 -0.14 -0.02 0.13 -0.04 2.34 2.27 3h6zA1 VAL 770 H -0.10 0.22 0.07 -0.55 8.24 7.88 3h6zA1 VAL 770 HA -0.09 0.06 0.60 -0.75 4.13 3.94 3h6zA1 VAL 770 HB -0.03 0.01 0.10 -0.04 2.12 2.15 3h6zA1 VAL 770 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.80 3h6zA1 VAL 770 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.79 3h6zA1 HIS 771 H 0.02 0.13 0.19 -0.55 8.41 8.20 3h6zA1 HIS 771 HA 0.02 0.25 0.97 -0.75 4.63 5.11 3h6zA1 HIS 771 HB2 0.04 0.00 0.10 -0.04 3.26 3.37 3h6zA1 HIS 771 HB3 0.03 -0.09 0.07 -0.04 3.20 3.17 3h6zA1 HIS 771 HD2 0.01 0.03 0.03 -0.04 6.97 7.00 3h6zA1 HIS 771 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 3h6zA1 GLU 772 H 0.14 0.18 0.15 -0.55 8.60 8.53 3h6zA1 GLU 772 HA 0.06 0.12 0.35 -0.75 4.29 4.07 3h6zA1 GLU 772 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 3h6zA1 GLU 772 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 3h6zA1 GLU 772 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 3h6zA1 GLU 772 HG3 0.03 0.01 0.08 -0.04 2.34 2.43 3h6zA1 ASP 773 H 0.10 -0.05 -0.39 -0.55 8.40 7.52 3h6zA1 ASP 773 HA 0.06 0.30 0.87 -0.75 4.63 5.11 3h6zA1 ASP 773 HB2 0.05 -0.09 0.07 -0.04 2.71 2.69 3h6zA1 ASP 773 HB3 0.06 0.08 0.28 -0.04 2.70 3.08 3h6zA1 ASP 774 H 0.11 0.53 -0.17 -0.55 8.40 8.32 3h6zA1 ASP 774 HA 0.15 0.07 0.75 -0.75 4.63 4.85 3h6zA1 ASP 774 HB2 0.09 0.12 0.15 -0.04 2.71 3.03 3h6zA1 ASP 774 HB3 0.11 0.02 -0.03 -0.04 2.70 2.76 3h6zA1 ALA 775 H 0.19 0.66 0.40 -0.55 8.40 9.11 3h6zA1 ALA 775 HA 0.11 0.12 0.79 -0.75 4.34 4.61 3h6zA1 ALA 775 HB3 0.41 -0.01 0.07 -0.04 1.41 1.84 3h6zA1 THR 776 H 0.11 0.22 0.08 -0.55 8.28 8.14 3h6zA1 THR 776 HA 0.15 0.21 1.00 -0.75 4.39 5.01 3h6zA1 THR 776 HB 0.08 -0.05 0.01 -0.04 4.32 4.31 3h6zA1 THR 776 HG23 0.06 -0.04 0.08 -0.04 1.22 1.27 3h6zA1 ILE 777 H 0.11 0.17 0.14 -0.55 8.25 8.12 3h6zA1 ILE 777 HA 0.19 0.08 0.22 -0.75 4.18 3.91 3h6zA1 ILE 777 HB 0.13 0.01 0.13 -0.04 1.89 2.12 3h6zA1 ILE 777 HG12 0.27 -0.03 -0.01 -0.04 1.49 1.69 3h6zA1 ILE 777 HG13 0.15 0.08 -0.04 -0.04 1.21 1.37 3h6zA1 ILE 777 HG23 0.10 0.01 0.02 -0.04 0.93 1.02 3h6zA1 ILE 777 HD13 0.28 0.00 0.01 -0.04 0.88 1.13 3h6zA1 GLU 778 H 0.10 0.02 -0.23 -0.55 8.60 7.94 3h6zA1 GLU 778 HA 0.06 0.10 0.32 -0.75 4.29 4.01 3h6zA1 GLU 778 HB2 0.01 0.04 0.11 -0.04 2.09 2.22 3h6zA1 GLU 778 HB3 0.04 -0.08 0.08 -0.04 1.99 2.00 3h6zA1 GLU 778 HG2 -0.04 0.12 -0.29 -0.04 2.34 2.10 3h6zA1 GLU 778 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.27 3h6zA1 LEU 779 H 0.09 0.47 -0.34 -0.55 8.37 8.04 3h6zA1 LEU 779 HA -0.26 0.12 0.60 -0.75 4.35 4.06 3h6zA1 LEU 779 HB2 -0.71 0.04 -0.04 -0.04 1.64 0.89 3h6zA1 LEU 779 HB3 -1.39 -0.05 0.00 -0.04 1.64 0.17 3h6zA1 LEU 779 HG -0.18 -0.12 0.02 -0.04 1.64 1.32 3h6zA1 LEU 779 HD13 -0.52 -0.03 0.02 -0.04 0.93 0.36 3h6zA1 LEU 779 HD23 -0.24 0.05 -0.07 -0.04 0.89 0.59 3h6zA1 PHE 780 H 0.25 0.49 -0.17 -0.55 8.34 8.35 3h6zA1 PHE 780 HA 0.11 0.20 0.73 -0.75 4.62 4.90 3h6zA1 PHE 780 HB2 0.04 0.00 0.03 -0.04 3.15 3.18 3h6zA1 PHE 780 HB3 0.02 0.10 -0.02 -0.04 3.06 3.12 3h6zA1 PHE 780 HD2 0.01 0.15 -0.20 -0.04 7.28 7.20 3h6zA1 PHE 780 HE2 0.06 -0.07 -0.52 -0.04 7.38 6.81 3h6zA1 PHE 780 HZ 0.26 -0.04 -0.31 -0.04 7.32 7.19 3h6zA1 LYS 781 H 0.15 0.23 0.15 -0.55 8.42 8.39 3h6zA1 LYS 781 HA 0.04 0.11 0.81 -0.75 4.32 4.53 3h6zA1 LYS 781 HB2 0.07 0.00 0.07 -0.04 1.87 1.97 3h6zA1 LYS 781 HB3 0.07 0.09 0.18 -0.04 1.79 2.09 3h6zA1 LYS 781 HG2 0.01 -0.02 -0.27 -0.04 1.46 1.14 3h6zA1 LYS 781 HG3 0.03 -0.00 -0.00 -0.04 1.46 1.45 3h6zA1 LYS 781 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3h6zA1 LYS 781 HD3 0.02 0.11 0.01 -0.04 1.68 1.78 3h6zA1 LYS 781 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.81 3h6zA1 LYS 781 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 3h6zA1 MET 782 H -0.06 0.26 0.19 -0.55 8.47 8.32 3h6zA1 MET 782 HA -0.07 0.17 0.87 -0.75 4.52 4.74 3h6zA1 MET 782 HB2 -0.38 0.08 0.13 -0.04 2.15 1.94 3h6zA1 MET 782 HB3 -0.84 -0.11 0.08 -0.04 2.03 1.11 3h6zA1 MET 782 HG2 -0.08 0.08 -0.10 -0.04 2.63 2.48 3h6zA1 MET 782 HG3 -0.07 0.07 -0.36 -0.04 2.56 2.16 3h6zA1 MET 782 HE3 -0.25 0.03 0.03 -0.04 2.10 1.87 3h6zA1 ASN 783 H -0.02 0.14 0.10 -0.55 8.53 8.21 3h6zA1 ASN 783 HA -0.03 0.19 0.63 -0.75 4.76 4.79 3h6zA1 ASN 783 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 3h6zA1 ASN 783 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.73 3h6zA1 ASN 783 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 3h6zA1 ASN 783 HD22 -0.01 -0.00 -0.11 -0.04 7.74 7.58 3h6zA1 PHE 784 H -0.37 0.22 -0.38 -0.55 8.34 7.26 3h6zA1 PHE 784 HA -0.09 0.14 0.58 -0.75 4.62 4.51 3h6zA1 PHE 784 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.16 3h6zA1 PHE 784 HB3 -0.11 0.09 -0.27 -0.04 3.06 2.72 3h6zA1 PHE 784 HD2 -0.22 -0.03 -0.26 -0.04 7.28 6.73 3h6zA1 PHE 784 HE2 -0.39 -0.02 -0.10 -0.04 7.38 6.83 3h6zA1 PHE 784 HZ 0.11 0.02 -0.05 -0.04 7.32 7.36 3h6zA1 THR 785 H 0.10 0.20 0.17 -0.55 8.28 8.20 3h6zA1 THR 785 HA -0.46 0.29 0.81 -0.75 4.39 4.27 3h6zA1 THR 785 HB -0.03 -0.21 -0.02 -0.04 4.32 4.02 3h6zA1 THR 785 HG23 -0.06 0.03 0.10 -0.04 1.22 1.25 3h6zA1 PHE 786 H -0.17 0.24 0.13 -0.55 8.34 7.99 3h6zA1 PHE 786 HA 0.34 0.11 0.35 -0.75 4.62 4.66 3h6zA1 PHE 786 HB2 0.10 0.02 0.09 -0.04 3.15 3.31 3h6zA1 PHE 786 HB3 0.02 0.05 0.07 -0.04 3.06 3.15 3h6zA1 PHE 786 HD2 -0.61 -0.02 0.03 -0.04 7.28 6.65 3h6zA1 PHE 786 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 3h6zA1 PHE 786 HZ 0.14 0.03 -0.03 -0.04 7.32 7.41 3h6zA1 ASP 787 H -0.03 0.09 -0.26 -0.55 8.40 7.65 3h6zA1 ASP 787 HA -0.93 0.08 0.39 -0.75 4.63 3.41 3h6zA1 ASP 787 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.60 3h6zA1 ASP 787 HB3 -0.10 0.04 -0.01 -0.04 2.70 2.59 3h6zA1 GLU 788 H -0.04 0.30 -0.23 -0.55 8.60 8.09 3h6zA1 GLU 788 HA -0.13 0.02 0.23 -0.75 4.29 3.65 3h6zA1 GLU 788 HB2 -0.35 0.04 0.03 -0.04 2.09 1.77 3h6zA1 GLU 788 HB3 -0.27 0.04 0.06 -0.04 1.99 1.79 3h6zA1 GLU 788 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.27 3h6zA1 GLU 788 HG3 0.03 0.09 0.19 -0.04 2.34 2.60 3h6zA1 TYR 789 H 0.19 0.28 -0.47 -0.55 8.29 7.73 3h6zA1 TYR 789 HA 0.07 0.08 0.76 -0.75 4.56 4.71 3h6zA1 TYR 789 HB2 0.62 0.09 0.14 -0.04 3.06 3.87 3h6zA1 TYR 789 HB3 0.14 -0.03 0.09 -0.04 2.98 3.14 3h6zA1 TYR 789 HD2 0.20 0.04 0.00 -0.04 7.15 7.35 3h6zA1 TYR 789 HE2 -0.13 0.01 -0.16 -0.04 6.85 6.52 3h6zA1 TYR 790 H -0.03 0.24 0.13 -0.55 8.29 8.08 3h6zA1 TYR 790 HA 0.15 0.22 0.95 -0.75 4.56 5.13 3h6zA1 TYR 790 HB2 0.14 0.01 0.09 -0.04 3.06 3.26 3h6zA1 TYR 790 HB3 0.30 -0.04 0.03 -0.04 2.98 3.22 3h6zA1 TYR 790 HD2 0.27 0.03 -0.22 -0.04 7.15 7.20 3h6zA1 TYR 790 HE2 0.12 -0.04 -0.09 -0.04 6.85 6.79 3h6zA1 SER 791 H -0.14 0.59 0.15 -0.55 8.46 8.51 3h6zA1 SER 791 HA 0.19 0.11 0.67 -0.75 4.49 4.70 3h6zA1 SER 791 HB2 -0.11 0.02 0.18 -0.04 3.95 3.99 3h6zA1 SER 791 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.84 3h6zA1 ASP 792 H -0.04 0.12 -0.02 -0.55 8.40 7.91 3h6zA1 ASP 792 HA 0.00 0.07 0.62 -0.75 4.63 4.57 3h6zA1 ASP 792 HB2 -0.05 0.19 -0.06 -0.04 2.71 2.74 3h6zA1 ASP 792 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 3h6zA1 GLY 793 H -0.01 0.03 0.08 -0.55 8.43 7.97 3h6zA1 GLY 793 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 3h6zA1 GLY 793 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 3h6zA1 LYS 794 H 0.01 0.07 0.21 -0.55 8.42 8.16 3h6zA1 LYS 794 HA -0.08 0.12 0.51 -0.75 4.32 4.11 3h6zA1 LYS 794 HB2 0.03 0.01 0.19 -0.04 1.87 2.07 3h6zA1 LYS 794 HB3 0.12 -0.21 0.10 -0.04 1.79 1.76 3h6zA1 LYS 794 HG2 0.24 -0.16 0.21 -0.04 1.46 1.71 3h6zA1 LYS 794 HG3 0.10 0.34 0.30 -0.04 1.46 2.15 3h6zA1 LYS 794 HD2 0.03 -0.03 0.10 -0.04 1.69 1.76 3h6zA1 LYS 794 HD3 0.04 -0.08 0.08 -0.04 1.68 1.68 3h6zA1 LYS 794 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 3h6zA1 LYS 794 HE3 0.06 0.10 0.11 -0.04 2.99 3.22 3h6zA1 THR 795 H -0.40 0.10 0.09 -0.55 8.28 7.52 3h6zA1 THR 795 HA -0.09 0.18 0.56 -0.75 4.39 4.29 3h6zA1 THR 795 HB -0.17 -0.07 -0.01 -0.04 4.32 4.02 3h6zA1 THR 795 HG23 -0.06 0.01 0.06 -0.04 1.22 1.18 3h6zA1 ASN 796 H 0.04 -0.03 -0.67 -0.55 8.53 7.32 3h6zA1 ASN 796 HA 0.04 -0.03 0.36 -0.75 4.76 4.37 3h6zA1 ASN 796 HB2 0.11 -0.08 0.05 -0.04 2.88 2.92 3h6zA1 ASN 796 HB3 0.01 0.08 -0.07 -0.04 2.79 2.77 3h6zA1 ASN 796 HD21 -0.07 0.17 -0.01 -0.04 7.03 7.08 3h6zA1 ASN 796 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 3h6zA1 SER 797 H -0.05 -0.09 0.22 -0.55 8.46 7.99 3h6zA1 SER 797 HA -0.12 0.17 0.81 -0.75 4.49 4.59 3h6zA1 SER 797 HB2 -0.34 0.07 0.01 -0.04 3.95 3.65 3h6zA1 SER 797 HB3 -0.39 -0.10 -0.06 -0.04 3.93 3.34 3h6zA1 PHE 798 H -0.07 -0.00 0.17 -0.55 8.34 7.88 3h6zA1 PHE 798 HA -0.15 0.05 0.63 -0.75 4.62 4.39 3h6zA1 PHE 798 HB2 -0.15 -0.03 0.08 -0.04 3.15 3.02 3h6zA1 PHE 798 HB3 -0.14 0.03 -0.04 -0.04 3.06 2.87 3h6zA1 PHE 798 HD2 -0.21 -0.04 0.04 -0.04 7.28 7.02 3h6zA1 PHE 798 HE2 -0.48 0.08 -0.03 -0.04 7.38 6.92 3h6zA1 PHE 798 HZ -1.57 0.03 -0.19 -0.04 7.32 5.55 3h6zA1 VAL 799 H 0.02 0.15 0.20 -0.55 8.24 8.06 3h6zA1 VAL 799 HA -0.00 0.16 0.72 -0.75 4.13 4.25 3h6zA1 VAL 799 HB -0.02 0.07 0.00 -0.04 2.12 2.13 3h6zA1 VAL 799 HG13 -0.03 0.02 -0.00 -0.04 0.97 0.91 3h6zA1 VAL 799 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 3h6zA1 GLU 800 H -0.02 0.14 0.06 -0.55 8.60 8.23 3h6zA1 GLU 800 HA -0.06 0.05 0.20 -0.75 4.29 3.73 3h6zA1 GLU 800 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.13 3h6zA1 GLU 800 HB3 -0.05 0.13 -0.06 -0.04 1.99 1.97 3h6zA1 GLU 800 HG2 -0.08 0.13 -0.39 -0.04 2.34 1.96 3h6zA1 GLU 800 HG3 -0.05 -0.08 -0.18 -0.04 2.34 1.99 3h6zA1 GLY 801 H -0.06 0.71 0.35 -0.55 8.43 8.88 3h6zA1 GLY 801 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 3h6zA1 GLY 801 HA3 -0.01 0.16 0.86 -0.51 4.01 4.51 3h6zA1 MET 802 H 0.01 0.40 0.06 -0.55 8.47 8.39 3h6zA1 MET 802 HA 0.03 0.18 0.61 -0.75 4.52 4.59 3h6zA1 MET 802 HB2 0.08 0.04 0.24 -0.04 2.15 2.47 3h6zA1 MET 802 HB3 0.09 -0.02 0.02 -0.04 2.03 2.08 3h6zA1 MET 802 HG2 0.00 0.01 -0.10 -0.04 2.63 2.50 3h6zA1 MET 802 HG3 0.01 0.06 -0.00 -0.04 2.56 2.58 3h6zA1 MET 802 HE3 -0.09 0.04 0.01 -0.04 2.10 2.03 3h6zA1 LYS 803 H 0.07 0.76 0.55 -0.55 8.42 9.24 3h6zA1 LYS 803 HA 0.16 0.28 0.91 -0.75 4.32 4.91 3h6zA1 LYS 803 HB2 0.19 -0.06 0.04 -0.04 1.87 2.00 3h6zA1 LYS 803 HB3 0.58 -0.05 0.12 -0.04 1.79 2.40 3h6zA1 LYS 803 HG2 0.08 0.11 0.07 -0.04 1.46 1.68 3h6zA1 LYS 803 HG3 0.13 -0.07 -0.05 -0.04 1.46 1.43 3h6zA1 LYS 803 HD2 0.37 -0.02 0.04 -0.04 1.69 2.04 3h6zA1 LYS 803 HD3 0.14 0.04 -0.00 -0.04 1.68 1.81 3h6zA1 LYS 803 HE2 -0.34 -0.05 -0.05 -0.04 2.99 2.51 3h6zA1 LYS 803 HE3 0.12 -0.02 -0.09 -0.04 2.99 2.96 3h6zA1 LEU 804 H 0.29 0.52 0.39 -0.55 8.37 9.02 3h6zA1 LEU 804 HA -0.03 -0.05 0.49 -0.75 4.35 4.01 3h6zA1 LEU 804 HB2 0.30 0.15 0.16 -0.04 1.64 2.21 3h6zA1 LEU 804 HB3 0.28 0.06 -0.15 -0.04 1.64 1.79 3h6zA1 LEU 804 HG 0.10 -0.06 -0.41 -0.04 1.64 1.23 3h6zA1 LEU 804 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 3h6zA1 LEU 804 HD23 0.01 0.00 -0.33 -0.04 0.89 0.53 3h6zA1 GLU 805 H 0.07 0.73 0.21 -0.55 8.60 9.06 3h6zA1 GLU 805 HA 0.23 0.30 1.02 -0.75 4.29 5.09 3h6zA1 GLU 805 HB2 0.13 0.10 -0.14 -0.04 2.09 2.14 3h6zA1 GLU 805 HB3 0.18 0.02 -0.21 -0.04 1.99 1.93 3h6zA1 GLU 805 HG2 0.45 0.08 -0.26 -0.04 2.34 2.57 3h6zA1 GLU 805 HG3 0.43 -0.12 -0.31 -0.04 2.34 2.30 3h6zA1 ALA 806 H 0.09 0.63 0.24 -0.55 8.40 8.82 3h6zA1 ALA 806 HA -0.07 0.29 0.90 -0.75 4.34 4.71 3h6zA1 ALA 806 HB3 -0.02 0.00 -0.16 -0.04 1.41 1.20 3h6zA1 VAL 807 H -0.03 0.54 0.25 -0.55 8.24 8.45 3h6zA1 VAL 807 HA 0.10 0.13 0.72 -0.75 4.13 4.32 3h6zA1 VAL 807 HB 0.14 -0.07 0.10 -0.04 2.12 2.25 3h6zA1 VAL 807 HG13 0.18 0.05 -0.06 -0.04 0.97 1.10 3h6zA1 VAL 807 HG23 0.15 0.03 0.06 -0.04 0.95 1.15 3h6zA1 ASP 808 H 0.09 0.71 0.35 -0.55 8.40 9.00 3h6zA1 ASP 808 HA 0.04 0.06 0.53 -0.75 4.63 4.51 3h6zA1 ASP 808 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 3h6zA1 ASP 808 HB3 0.07 0.31 0.26 -0.04 2.70 3.30 3h6zA1 PRO 809 HA -0.19 0.09 0.29 -0.51 4.44 4.12 3h6zA1 PRO 809 HB2 -0.86 0.05 -0.02 -0.04 2.28 1.40 3h6zA1 PRO 809 HB3 -1.53 0.04 0.07 -0.04 2.02 0.56 3h6zA1 PRO 809 HG2 -0.23 0.00 0.02 -0.04 2.03 1.78 3h6zA1 PRO 809 HG3 -0.83 0.04 0.02 -0.04 2.03 1.23 3h6zA1 PRO 809 HD2 -0.01 -0.02 0.22 -0.04 3.68 3.84 3h6zA1 PRO 809 HD3 -0.05 0.34 0.23 -0.04 3.65 4.12 3h6zA1 LEU 810 H 0.00 0.03 -0.42 -0.55 8.37 7.44 3h6zA1 LEU 810 HA -0.05 0.23 0.74 -0.75 4.35 4.51 3h6zA1 LEU 810 HB2 0.09 -0.05 -0.00 -0.04 1.64 1.64 3h6zA1 LEU 810 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 3h6zA1 LEU 810 HG -0.03 -0.04 -0.10 -0.04 1.64 1.43 3h6zA1 LEU 810 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.71 3h6zA1 LEU 810 HD23 -0.05 0.03 0.01 -0.04 0.89 0.85 3h6zA1 ASN 811 H 0.02 0.45 -0.45 -0.55 8.53 8.01 3h6zA1 ASN 811 HA 0.00 0.07 0.48 -0.75 4.76 4.56 3h6zA1 ASN 811 HB2 0.02 0.15 -0.09 -0.04 2.88 2.92 3h6zA1 ASN 811 HB3 0.06 -0.07 0.08 -0.04 2.79 2.82 3h6zA1 ASN 811 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 3h6zA1 ASN 811 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 3h6zA1 LEU 812 H 0.03 0.18 0.07 -0.55 8.37 8.10 3h6zA1 LEU 812 HA 0.12 0.17 0.30 -0.75 4.35 4.19 3h6zA1 LEU 812 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 3h6zA1 LEU 812 HB3 0.09 -0.07 0.17 -0.04 1.64 1.79 3h6zA1 LEU 812 HG 0.04 -0.06 0.02 -0.04 1.64 1.61 3h6zA1 LEU 812 HD13 0.09 0.05 0.04 -0.04 0.93 1.06 3h6zA1 LEU 812 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 3h6zA1 SER 813 H 0.06 0.05 -0.42 -0.55 8.46 7.61 3h6zA1 SER 813 HA 0.02 0.04 0.56 -0.75 4.49 4.35 3h6zA1 SER 813 HB2 0.01 -0.08 0.08 -0.04 3.95 3.91 3h6zA1 SER 813 HB3 -0.00 0.36 -0.02 -0.04 3.93 4.22 3h6zA1 SER 814 H 0.19 0.45 -0.21 -0.55 8.46 8.36 3h6zA1 SER 814 HA 0.17 0.14 0.85 -0.75 4.49 4.90 3h6zA1 SER 814 HB2 0.07 -0.01 -0.06 -0.04 3.95 3.90 3h6zA1 SER 814 HB3 0.08 0.19 0.17 -0.04 3.93 4.33 3h6zA1 ILE 815 H 0.06 0.24 0.14 -0.55 8.25 8.14 3h6zA1 ILE 815 HA 0.01 0.26 0.82 -0.75 4.18 4.52 3h6zA1 ILE 815 HB -0.20 -0.03 0.01 -0.04 1.89 1.63 3h6zA1 ILE 815 HG12 -0.23 0.04 -0.17 -0.04 1.49 1.09 3h6zA1 ILE 815 HG13 -0.51 -0.00 -0.34 -0.04 1.21 0.32 3h6zA1 ILE 815 HG23 -0.07 -0.02 -0.35 -0.04 0.93 0.45 3h6zA1 ILE 815 HD13 -1.32 -0.00 -0.18 -0.04 0.88 -0.66 3h6zA1 CYS 816 H 0.01 0.66 0.23 -0.55 8.50 8.85 3h6zA1 CYS 816 HA -0.10 0.33 1.08 -0.75 4.58 5.13 3h6zA1 CYS 816 HB2 -0.10 -0.03 -0.02 -0.04 2.97 2.77 3h6zA1 CYS 816 HB3 -0.17 0.12 0.06 -0.04 2.97 2.94 3h6zA1 PRO 817 HA 0.39 0.28 0.87 -0.51 4.44 5.48 3h6zA1 PRO 817 HB2 -0.32 -0.04 0.04 -0.04 2.28 1.92 3h6zA1 PRO 817 HB3 -0.25 0.03 0.12 -0.04 2.02 1.88 3h6zA1 PRO 817 HG2 -1.15 0.01 0.03 -0.04 2.03 0.89 3h6zA1 PRO 817 HG3 -0.66 -0.06 0.05 -0.04 2.03 1.32 3h6zA1 PRO 817 HD2 -0.41 0.27 0.17 -0.04 3.68 3.67 3h6zA1 PRO 817 HD3 -0.29 0.10 0.10 -0.04 3.65 3.53 3h6zA1 ALA 818 H 0.28 0.71 0.45 -0.55 8.40 9.29 3h6zA1 ALA 818 HA 0.03 0.14 0.95 -0.75 4.34 4.71 3h6zA1 ALA 818 HB3 0.06 -0.02 -0.20 -0.04 1.41 1.21 3h6zA1 THR 819 H -0.01 0.43 0.30 -0.55 8.28 8.45 3h6zA1 THR 819 HA 0.03 0.29 0.88 -0.75 4.39 4.83 3h6zA1 THR 819 HB -0.06 -0.08 -0.00 -0.04 4.32 4.14 3h6zA1 THR 819 HG23 -0.04 0.05 -0.23 -0.04 1.22 0.96 3h6zA1 VAL 820 H -0.04 0.64 0.14 -0.55 8.24 8.44 3h6zA1 VAL 820 HA -0.16 0.14 0.67 -0.75 4.13 4.03 3h6zA1 VAL 820 HB -0.04 -0.07 0.20 -0.04 2.12 2.16 3h6zA1 VAL 820 HG13 -0.08 -0.02 -0.39 -0.04 0.97 0.44 3h6zA1 VAL 820 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.84 3h6zA1 MET 821 H -0.35 0.85 0.40 -0.55 8.47 8.82 3h6zA1 MET 821 HA -0.39 0.12 0.62 -0.75 4.52 4.12 3h6zA1 MET 821 HB2 -1.44 0.04 -0.09 -0.04 2.15 0.63 3h6zA1 MET 821 HB3 -2.12 -0.03 -0.05 -0.04 2.03 -0.22 3h6zA1 MET 821 HG2 -0.50 0.07 -0.38 -0.04 2.63 1.78 3h6zA1 MET 821 HG3 -1.14 -0.05 -0.21 -0.04 2.56 1.12 3h6zA1 MET 821 HE3 -0.15 0.02 -0.13 -0.04 2.10 1.80 3h6zA1 ALA 822 H -0.25 0.29 0.19 -0.55 8.40 8.08 3h6zA1 ALA 822 HA -0.06 0.10 0.47 -0.75 4.34 4.09 3h6zA1 ALA 822 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 3h6zA1 VAL 823 H -0.04 0.17 0.07 -0.55 8.24 7.89 3h6zA1 VAL 823 HA -0.05 0.08 0.92 -0.75 4.13 4.33 3h6zA1 VAL 823 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 3h6zA1 VAL 823 HG13 -0.05 0.05 -0.08 -0.04 0.97 0.86 3h6zA1 VAL 823 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 3h6zA1 LEU 824 H -0.03 0.45 0.25 -0.55 8.37 8.49 3h6zA1 LEU 824 HA -0.06 0.13 0.64 -0.75 4.35 4.31 3h6zA1 LEU 824 HB2 0.02 -0.01 -0.14 -0.04 1.64 1.48 3h6zA1 LEU 824 HB3 -0.08 0.19 0.02 -0.04 1.64 1.73 3h6zA1 LEU 824 HG 0.02 -0.09 -0.28 -0.04 1.64 1.24 3h6zA1 LEU 824 HD13 0.01 -0.04 -0.38 -0.04 0.93 0.48 3h6zA1 LEU 824 HD23 -0.02 0.03 -0.30 -0.04 0.89 0.55 3h6zA1 LYS 825 H -0.11 0.69 0.30 -0.55 8.42 8.75 3h6zA1 LYS 825 HA -0.26 0.08 0.66 -0.75 4.32 4.05 3h6zA1 LYS 825 HB2 -0.17 0.09 0.19 -0.04 1.87 1.94 3h6zA1 LYS 825 HB3 -0.85 -0.10 0.12 -0.04 1.79 0.92 3h6zA1 LYS 825 HG2 -0.28 -0.06 0.05 -0.04 1.46 1.13 3h6zA1 LYS 825 HG3 -0.17 0.01 0.01 -0.04 1.46 1.27 3h6zA1 LYS 825 HD2 -0.13 0.17 -0.02 -0.04 1.69 1.66 3h6zA1 LYS 825 HD3 -0.23 -0.04 0.05 -0.04 1.68 1.43 3h6zA1 LYS 825 HE2 -0.14 -0.06 0.02 -0.04 2.99 2.76 3h6zA1 LYS 825 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3h6zA1 PHE 826 H -0.61 0.18 0.16 -0.55 8.34 7.52 3h6zA1 PHE 826 HA -1.19 0.01 0.31 -0.75 4.62 3.01 3h6zA1 PHE 826 HB2 0.29 0.13 -0.27 -0.04 3.15 3.25 3h6zA1 PHE 826 HB3 0.23 -0.04 0.10 -0.04 3.06 3.31 3h6zA1 PHE 826 HD2 0.21 0.00 -0.09 -0.04 7.28 7.36 3h6zA1 PHE 826 HE2 0.20 0.07 -0.03 -0.04 7.38 7.57 3h6zA1 PHE 826 HZ 0.08 0.04 -0.01 -0.04 7.32 7.39 3h6zA1 GLY 827 H -0.42 0.21 -0.41 -0.55 8.43 7.26 3h6zA1 GLY 827 HA2 -0.31 0.01 0.24 -0.51 4.01 3.44 3h6zA1 GLY 827 HA3 -0.81 0.06 0.47 -0.51 4.01 3.23 3h6zA1 TYR 828 H -0.08 0.40 -0.42 -0.55 8.29 7.64 3h6zA1 TYR 828 HA -0.10 0.04 0.58 -0.75 4.56 4.33 3h6zA1 TYR 828 HB2 -0.03 0.10 -0.04 -0.04 3.06 3.05 3h6zA1 TYR 828 HB3 0.09 -0.01 -0.12 -0.04 2.98 2.90 3h6zA1 TYR 828 HD2 0.24 0.10 -0.14 -0.04 7.15 7.31 3h6zA1 TYR 828 HE2 0.59 0.01 -0.05 -0.04 6.85 7.36 3h6zA1 MET 829 H 0.09 0.47 0.23 -0.55 8.47 8.71 3h6zA1 MET 829 HA -0.01 0.06 0.82 -0.75 4.52 4.63 3h6zA1 MET 829 HB2 -0.11 0.00 0.03 -0.04 2.15 2.03 3h6zA1 MET 829 HB3 -0.10 0.03 -0.15 -0.04 2.03 1.76 3h6zA1 MET 829 HG2 -0.16 0.23 0.05 -0.04 2.63 2.71 3h6zA1 MET 829 HG3 -0.14 -0.07 -0.19 -0.04 2.56 2.12 3h6zA1 MET 829 HE3 -0.92 0.01 -0.15 -0.04 2.10 1.00 3h6zA1 MET 830 H -0.04 0.72 0.32 -0.55 8.47 8.92 3h6zA1 MET 830 HA 0.05 0.24 0.79 -0.75 4.52 4.85 3h6zA1 MET 830 HB2 -0.07 -0.15 0.14 -0.04 2.15 2.03 3h6zA1 MET 830 HB3 0.21 0.03 -0.06 -0.04 2.03 2.16 3h6zA1 MET 830 HG2 0.06 0.01 -0.08 -0.04 2.63 2.58 3h6zA1 MET 830 HG3 0.22 0.04 -0.06 -0.04 2.56 2.72 3h6zA1 MET 830 HE3 0.17 0.02 -0.25 -0.04 2.10 2.00 3h6zA1 ILE 831 H 0.07 1.00 0.43 -0.55 8.25 9.20 3h6zA1 ILE 831 HA -0.12 0.24 0.86 -0.75 4.18 4.41 3h6zA1 ILE 831 HB 0.23 0.17 0.11 -0.04 1.89 2.36 3h6zA1 ILE 831 HG12 0.05 0.03 -0.20 -0.04 1.49 1.33 3h6zA1 ILE 831 HG13 0.11 0.00 -0.16 -0.04 1.21 1.11 3h6zA1 ILE 831 HG23 0.17 -0.04 -0.30 -0.04 0.93 0.72 3h6zA1 ILE 831 HD13 -0.13 -0.00 -0.27 -0.04 0.88 0.43 3h6zA1 ARG 832 H -0.13 0.58 0.32 -0.55 8.46 8.68 3h6zA1 ARG 832 HA 0.13 0.18 0.93 -0.75 4.34 4.82 3h6zA1 ARG 832 HB2 -0.39 0.00 -0.08 -0.04 1.90 1.39 3h6zA1 ARG 832 HB3 -0.12 -0.00 0.08 -0.04 1.80 1.71 3h6zA1 ARG 832 HG2 0.21 0.08 -0.14 -0.04 1.67 1.79 3h6zA1 ARG 832 HG3 0.39 -0.08 -0.13 -0.04 1.67 1.81 3h6zA1 ARG 832 HD2 0.04 -0.07 -0.37 -0.04 3.22 2.78 3h6zA1 ARG 832 HD3 0.13 0.06 -0.25 -0.04 3.22 3.12 3h6zA1 ILE 833 H -0.05 0.23 0.07 -0.55 8.25 7.95 3h6zA1 ILE 833 HA -0.13 0.16 0.73 -0.75 4.18 4.19 3h6zA1 ILE 833 HB -0.97 0.02 0.17 -0.04 1.89 1.06 3h6zA1 ILE 833 HG12 -0.10 -0.02 -0.02 -0.04 1.49 1.31 3h6zA1 ILE 833 HG13 -0.06 0.08 -0.08 -0.04 1.21 1.11 3h6zA1 ILE 833 HG23 -0.50 -0.03 -0.10 -0.04 0.93 0.26 3h6zA1 ILE 833 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 3h6zA1 ASP 834 H -0.12 0.68 0.30 -0.55 8.40 8.72 3h6zA1 ASP 834 HA -0.03 0.09 0.20 -0.75 4.63 4.13 3h6zA1 ASP 834 HB2 -0.12 0.07 -0.03 -0.04 2.71 2.59 3h6zA1 ASP 834 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 3h6zA1 SER 835 H -0.25 0.06 -0.38 -0.55 8.46 7.34 3h6zA1 SER 835 HA -0.11 0.01 0.59 -0.75 4.49 4.24 3h6zA1 SER 835 HB2 -0.08 0.06 0.00 -0.04 3.95 3.89 3h6zA1 SER 835 HB3 -0.16 0.06 -0.05 -0.04 3.93 3.73 3h6zA1 TYR 836 H -0.17 0.22 -0.26 -0.55 8.29 7.53 3h6zA1 TYR 836 HA 0.02 0.03 0.41 -0.75 4.56 4.25 3h6zA1 TYR 836 HB2 0.06 0.02 -0.01 -0.04 3.06 3.10 3h6zA1 TYR 836 HB3 0.04 -0.02 0.10 -0.04 2.98 3.06 3h6zA1 TYR 836 HD2 0.06 -0.03 -0.03 -0.04 7.15 7.11 3h6zA1 TYR 836 HE2 0.06 0.09 0.02 -0.04 6.85 6.98 3h6zA1 GLN 837 H 0.13 0.06 0.12 -0.55 8.47 8.23 3h6zA1 GLN 837 HA 0.08 0.14 0.52 -0.75 4.36 4.34 3h6zA1 GLN 837 HB2 0.05 -0.02 0.12 -0.04 2.15 2.26 3h6zA1 GLN 837 HB3 0.05 -0.04 -0.10 -0.04 2.02 1.88 3h6zA1 GLN 837 HG2 0.04 0.06 0.08 -0.04 2.40 2.54 3h6zA1 GLN 837 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 3h6zA1 GLN 837 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3h6zA1 GLN 837 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 3h6zA1 PRO 838 HA 0.12 -0.01 0.37 -0.51 4.44 4.41 3h6zA1 PRO 838 HB2 0.07 0.01 0.08 -0.04 2.28 2.40 3h6zA1 PRO 838 HB3 0.08 0.07 0.08 -0.04 2.02 2.22 3h6zA1 PRO 838 HG2 0.05 0.01 0.15 -0.04 2.03 2.20 3h6zA1 PRO 838 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 3h6zA1 PRO 838 HD2 0.05 0.04 0.16 -0.04 3.68 3.90 3h6zA1 PRO 838 HD3 0.07 0.19 0.18 -0.04 3.65 4.04 3h6zA1 ASP 839 H 0.12 -0.12 0.26 -0.55 8.40 8.11 3h6zA1 ASP 839 HA 0.03 0.14 0.72 -0.75 4.63 4.76 3h6zA1 ASP 839 HB2 0.04 0.02 -0.74 -0.04 2.71 1.99 3h6zA1 ASP 839 HB3 0.03 0.02 -0.13 -0.04 2.70 2.57 3h6zA1 ALA 840 H 0.13 0.16 0.17 -0.55 8.40 8.31 3h6zA1 ALA 840 HA 0.01 0.09 0.19 -0.75 4.34 3.88 3h6zA1 ALA 840 HB3 0.29 0.01 0.03 -0.04 1.41 1.69 3h6zA1 SER 841 H 0.02 0.12 -0.94 -0.55 8.46 7.12 3h6zA1 SER 841 HA -0.06 -0.02 0.25 -0.75 4.49 3.91 3h6zA1 SER 841 HB2 -0.08 0.04 0.18 -0.04 3.95 4.04 3h6zA1 SER 841 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 3h6zA1 GLY 842 H -1.31 0.08 0.09 -0.55 8.43 6.74 3h6zA1 GLY 842 HA2 -1.80 -0.01 0.41 -0.51 4.01 2.10 3h6zA1 GLY 842 HA3 -0.64 0.13 0.74 -0.51 4.01 3.73 3h6zA1 SER 843 H -0.32 0.25 -0.73 -0.55 8.46 7.12 3h6zA1 SER 843 HA -0.15 0.02 0.16 -0.75 4.49 3.77 3h6zA1 SER 843 HB2 -0.11 0.01 0.02 -0.04 3.95 3.83 3h6zA1 SER 843 HB3 -0.12 0.02 -0.07 -0.04 3.93 3.72 3h6zA1 ASP 844 H -0.04 0.22 0.06 -0.55 8.40 8.08 3h6zA1 ASP 844 HA 0.08 0.18 0.88 -0.75 4.63 5.02 3h6zA1 ASP 844 HB2 0.08 -0.11 0.11 -0.04 2.71 2.75 3h6zA1 ASP 844 HB3 0.05 -0.01 0.18 -0.04 2.70 2.89 3h6zA1 TRP 845 H 0.14 0.24 -0.32 -0.55 7.97 7.49 3h6zA1 TRP 845 HA 0.16 0.08 0.62 -0.75 4.62 4.73 3h6zA1 TRP 845 HB2 0.04 0.13 0.02 -0.04 3.23 3.38 3h6zA1 TRP 845 HB3 0.07 -0.05 -0.08 -0.04 3.23 3.13 3h6zA1 TRP 845 HD1 0.11 -0.06 -0.19 -0.04 7.22 7.04 3h6zA1 TRP 845 HE1 0.06 -0.05 -0.19 -0.04 10.20 9.98 3h6zA1 TRP 845 HE3 -0.01 0.04 -0.06 -0.04 7.59 7.52 3h6zA1 TRP 845 HZ2 0.03 -0.00 -0.06 -0.04 7.44 7.36 3h6zA1 TRP 845 HZ3 -0.02 0.04 -0.09 -0.04 7.13 7.02 3h6zA1 TRP 845 HH2 0.00 0.05 -0.04 -0.04 7.19 7.17 3h6zA1 PHE 846 H 0.34 0.69 0.39 -0.55 8.34 9.20 3h6zA1 PHE 846 HA 0.14 0.30 0.89 -0.75 4.62 5.20 3h6zA1 PHE 846 HB2 0.10 0.04 -0.13 -0.04 3.15 3.12 3h6zA1 PHE 846 HB3 0.01 -0.07 0.03 -0.04 3.06 2.99 3h6zA1 PHE 846 HD2 -0.43 -0.00 -0.12 -0.04 7.28 6.69 3h6zA1 PHE 846 HE2 -0.59 -0.03 -0.02 -0.04 7.38 6.70 3h6zA1 PHE 846 HZ -0.12 -0.05 0.00 -0.04 7.32 7.12 3h6zA1 CYS 847 H -0.70 0.25 0.14 -0.55 8.50 7.64 3h6zA1 CYS 847 HA -0.03 0.38 0.94 -0.75 4.58 5.12 3h6zA1 CYS 847 HB2 0.26 -0.01 -0.04 -0.04 2.97 3.15 3h6zA1 CYS 847 HB3 -0.12 0.02 0.12 -0.04 2.97 2.94 3h6zA1 TYR 848 H 0.08 0.50 0.33 -0.55 8.29 8.65 3h6zA1 TYR 848 HA 0.08 0.14 0.84 -0.75 4.56 4.87 3h6zA1 TYR 848 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 3h6zA1 TYR 848 HB3 -0.02 0.09 -0.09 -0.04 2.98 2.91 3h6zA1 TYR 848 HD2 0.14 -0.04 -0.03 -0.04 7.15 7.17 3h6zA1 TYR 848 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.90 3h6zA1 HIS 849 H 0.32 0.14 0.11 -0.55 8.41 8.43 3h6zA1 HIS 849 HA -0.16 0.17 0.68 -0.75 4.63 4.56 3h6zA1 HIS 849 HB2 -0.16 0.08 0.07 -0.04 3.26 3.21 3h6zA1 HIS 849 HB3 -0.05 -0.06 0.07 -0.04 3.20 3.12 3h6zA1 HIS 849 HD2 -2.06 0.03 -0.10 -0.04 6.97 4.80 3h6zA1 HIS 849 HE1 -0.40 0.04 -0.07 -0.04 7.75 7.27 3h6zA1 GLU 850 H -0.81 0.59 0.21 -0.55 8.60 8.05 3h6zA1 GLU 850 HA -0.24 0.05 0.25 -0.75 4.29 3.60 3h6zA1 GLU 850 HB2 0.19 0.04 0.14 -0.04 2.09 2.42 3h6zA1 GLU 850 HB3 -0.11 0.06 0.19 -0.04 1.99 2.08 3h6zA1 GLU 850 HG2 -0.56 -0.05 0.13 -0.04 2.34 1.82 3h6zA1 GLU 850 HG3 -0.07 0.03 -0.13 -0.04 2.34 2.12 3h6zA1 LYS 851 H 0.35 -0.05 -0.61 -0.55 8.42 7.56 3h6zA1 LYS 851 HA 0.05 0.16 0.59 -0.75 4.32 4.37 3h6zA1 LYS 851 HB2 0.17 -0.07 -0.03 -0.04 1.87 1.91 3h6zA1 LYS 851 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.65 3h6zA1 LYS 851 HG2 -0.50 0.01 0.08 -0.04 1.46 1.01 3h6zA1 LYS 851 HG3 -0.16 0.02 0.05 -0.04 1.46 1.32 3h6zA1 LYS 851 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 3h6zA1 LYS 851 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 3h6zA1 LYS 851 HE2 -0.26 0.09 0.09 -0.04 2.99 2.87 3h6zA1 LYS 851 HE3 -0.25 -0.05 0.03 -0.04 2.99 2.68 3h6zA1 SER 852 H 0.05 0.60 -0.15 -0.55 8.46 8.41 3h6zA1 SER 852 HA 0.02 0.07 0.45 -0.75 4.49 4.27 3h6zA1 SER 852 HB2 0.16 -0.07 0.18 -0.04 3.95 4.18 3h6zA1 SER 852 HB3 -0.06 0.14 0.12 -0.04 3.93 4.09 3h6zA1 PRO 853 HA -0.11 0.25 0.58 -0.51 4.44 4.65 3h6zA1 PRO 853 HB2 0.01 -0.04 0.20 -0.04 2.28 2.41 3h6zA1 PRO 853 HB3 0.04 0.10 0.18 -0.04 2.02 2.30 3h6zA1 PRO 853 HG2 0.00 -0.03 -0.01 -0.04 2.03 1.95 3h6zA1 PRO 853 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 3h6zA1 PRO 853 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 3h6zA1 PRO 853 HD3 0.01 0.21 0.25 -0.04 3.65 4.07 3h6zA1 CYS 854 H -0.29 0.03 -0.70 -0.55 8.50 6.99 3h6zA1 CYS 854 HA -0.37 0.20 0.83 -0.75 4.58 4.49 3h6zA1 CYS 854 HB2 -0.43 0.01 -0.02 -0.04 2.97 2.49 3h6zA1 CYS 854 HB3 -0.17 -0.05 0.16 -0.04 2.97 2.87 3h6zA1 ILE 855 H -0.64 0.40 -0.06 -0.55 8.25 7.40 3h6zA1 ILE 855 HA -0.61 0.24 1.08 -0.75 4.18 4.14 3h6zA1 ILE 855 HB -0.07 -0.01 0.01 -0.04 1.89 1.78 3h6zA1 ILE 855 HG12 -0.27 -0.02 0.02 -0.04 1.49 1.18 3h6zA1 ILE 855 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 3h6zA1 ILE 855 HG23 -0.59 -0.04 -0.18 -0.04 0.93 0.08 3h6zA1 ILE 855 HD13 -0.30 0.03 -0.09 -0.04 0.88 0.48 3h6zA1 PHE 856 H -0.20 0.71 0.31 -0.55 8.34 8.61 3h6zA1 PHE 856 HA -0.75 0.22 0.81 -0.75 4.62 4.15 3h6zA1 PHE 856 HB2 -0.50 -0.11 -0.16 -0.04 3.15 2.35 3h6zA1 PHE 856 HB3 -1.13 0.00 -0.02 -0.04 3.06 1.87 3h6zA1 PHE 856 HD2 -0.83 -0.00 -0.31 -0.04 7.28 6.10 3h6zA1 PHE 856 HE2 -0.35 -0.01 -0.18 -0.04 7.38 6.80 3h6zA1 PHE 856 HZ -0.25 0.01 -0.12 -0.04 7.32 6.92 3h6zA1 PRO 857 HA -0.52 0.10 0.48 -0.51 4.44 3.99 3h6zA1 PRO 857 HB2 -0.22 0.07 -0.08 -0.04 2.28 2.00 3h6zA1 PRO 857 HB3 -0.24 0.05 0.05 -0.04 2.02 1.84 3h6zA1 PRO 857 HG2 -0.21 0.04 0.05 -0.04 2.03 1.87 3h6zA1 PRO 857 HG3 -0.60 0.10 0.05 -0.04 2.03 1.53 3h6zA1 PRO 857 HD2 -0.26 0.05 0.14 -0.04 3.68 3.57 3h6zA1 PRO 857 HD3 -0.80 0.23 0.17 -0.04 3.65 3.21 3h6zA1 ALA 858 H -0.36 0.22 0.16 -0.55 8.40 7.87 3h6zA1 ALA 858 HA -0.67 0.01 0.45 -0.75 4.34 3.38 3h6zA1 ALA 858 HB3 -1.69 0.02 0.04 -0.04 1.41 -0.26 3h6zA1 GLY 859 H -0.15 0.11 0.11 -0.55 8.43 7.95 3h6zA1 GLY 859 HA2 0.09 -0.04 0.34 -0.51 4.01 3.89 3h6zA1 GLY 859 HA3 -0.10 0.23 0.57 -0.51 4.01 4.20 3h6zA1 PHE 860 H 0.05 0.47 -0.38 -0.55 8.34 7.92 3h6zA1 PHE 860 HA -0.14 0.07 0.26 -0.75 4.62 4.06 3h6zA1 PHE 860 HB2 -0.17 0.10 -0.01 -0.04 3.15 3.03 3h6zA1 PHE 860 HB3 -0.20 -0.05 -0.03 -0.04 3.06 2.74 3h6zA1 PHE 860 HD2 -0.44 -0.04 -0.17 -0.04 7.28 6.59 3h6zA1 PHE 860 HE2 -0.65 0.01 -0.12 -0.04 7.38 6.58 3h6zA1 PHE 860 HZ -0.36 0.04 -0.06 -0.04 7.32 6.90 3h6zA1 CYS 861 H 0.08 0.05 -0.21 -0.55 8.50 7.87 3h6zA1 CYS 861 HA -0.32 0.07 0.33 -0.75 4.58 3.91 3h6zA1 CYS 861 HB2 0.07 -0.14 -0.04 -0.04 2.97 2.82 3h6zA1 CYS 861 HB3 -0.03 0.34 -0.21 -0.04 2.97 3.03 3h6zA1 SER 862 H 0.05 -0.10 -0.32 -0.55 8.46 7.55 3h6zA1 SER 862 HA 0.00 0.08 0.31 -0.75 4.49 4.13 3h6zA1 SER 862 HB2 0.08 -0.03 0.10 -0.04 3.95 4.06 3h6zA1 SER 862 HB3 0.08 -0.08 0.16 -0.04 3.93 4.05 3h6zA1 VAL 863 H -0.09 0.57 -0.02 -0.55 8.24 8.15 3h6zA1 VAL 863 HA -0.07 0.02 0.40 -0.75 4.13 3.73 3h6zA1 VAL 863 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 3h6zA1 VAL 863 HG13 -0.17 0.05 0.00 -0.04 0.97 0.81 3h6zA1 VAL 863 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 3h6zA1 ASN 864 H -0.32 0.45 -0.26 -0.55 8.53 7.85 3h6zA1 ASN 864 HA -0.19 0.10 0.45 -0.75 4.76 4.37 3h6zA1 ASN 864 HB2 -0.70 0.10 0.06 -0.04 2.88 2.30 3h6zA1 ASN 864 HB3 -0.36 -0.06 0.11 -0.04 2.79 2.43 3h6zA1 ASN 864 HD21 -0.18 -0.04 -0.08 -0.04 7.03 6.69 3h6zA1 ASN 864 HD22 -0.18 0.03 -0.02 -0.04 7.74 7.52 3h6zA1 ASN 865 H -0.11 0.38 -0.55 -0.55 8.53 7.70 3h6zA1 ASN 865 HA -0.04 0.04 0.25 -0.75 4.76 4.26 3h6zA1 ASN 865 HB2 -0.04 0.09 -0.22 -0.04 2.88 2.67 3h6zA1 ASN 865 HB3 -0.01 -0.08 0.19 -0.04 2.79 2.85 3h6zA1 ASN 865 HD21 -0.04 -0.07 0.02 -0.04 7.03 6.90 3h6zA1 ASN 865 HD22 -0.06 0.09 -0.13 -0.04 7.74 7.60 3h6zA1 ILE 866 H -0.14 0.37 -0.31 -0.55 8.25 7.62 3h6zA1 ILE 866 HA 0.09 0.11 0.69 -0.75 4.18 4.31 3h6zA1 ILE 866 HB -0.25 -0.14 -0.01 -0.04 1.89 1.46 3h6zA1 ILE 866 HG12 0.11 -0.00 -0.09 -0.04 1.49 1.46 3h6zA1 ILE 866 HG13 -0.14 0.18 -0.25 -0.04 1.21 0.96 3h6zA1 ILE 866 HG23 -0.12 -0.00 -0.25 -0.04 0.93 0.52 3h6zA1 ILE 866 HD13 -0.69 -0.02 -0.15 -0.04 0.88 -0.02 3h6zA1 SER 867 H 0.11 0.16 0.01 -0.55 8.46 8.20 3h6zA1 SER 867 HA 0.04 0.09 0.68 -0.75 4.49 4.54 3h6zA1 SER 867 HB2 0.04 0.01 0.02 -0.04 3.95 3.98 3h6zA1 SER 867 HB3 0.06 0.01 0.05 -0.04 3.93 4.00 3h6zA1 VAL 868 H 0.04 0.11 0.08 -0.55 8.24 7.92 3h6zA1 VAL 868 HA -0.01 0.14 0.47 -0.75 4.13 3.98 3h6zA1 VAL 868 HB 0.07 -0.10 -0.04 -0.04 2.12 2.01 3h6zA1 VAL 868 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.87 3h6zA1 VAL 868 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 3h6zA1 THR 869 H -0.06 0.58 0.28 -0.55 8.28 8.53 3h6zA1 THR 869 HA -0.08 0.11 0.74 -0.75 4.39 4.41 3h6zA1 THR 869 HB -0.09 -0.07 -0.01 -0.04 4.32 4.11 3h6zA1 THR 869 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 3h6zA1 PRO 870 HA -1.03 0.03 0.18 -0.51 4.44 3.10 3h6zA1 PRO 870 HB2 -0.27 0.08 -0.24 -0.04 2.28 1.81 3h6zA1 PRO 870 HB3 -0.33 -0.03 -0.18 -0.04 2.02 1.44 3h6zA1 PRO 870 HG2 -0.12 0.12 -0.15 -0.04 2.03 1.85 3h6zA1 PRO 870 HG3 -0.08 -0.15 -0.13 -0.04 2.03 1.64 3h6zA1 PRO 870 HD2 -0.11 0.07 0.14 -0.04 3.68 3.74 3h6zA1 PRO 870 HD3 -0.11 0.26 0.20 -0.04 3.65 3.96 3h6zA1 PRO 871 HA -0.35 0.06 0.26 -0.51 4.44 3.90 3h6zA1 PRO 871 HB2 -0.66 0.09 -0.11 -0.04 2.28 1.56 3h6zA1 PRO 871 HB3 -0.56 0.05 0.03 -0.04 2.02 1.50 3h6zA1 PRO 871 HG2 -2.35 0.00 0.02 -0.04 2.03 -0.34 3h6zA1 PRO 871 HG3 -1.52 0.01 0.03 -0.04 2.03 0.52 3h6zA1 PRO 871 HD2 -1.13 0.02 0.09 -0.04 3.68 2.61 3h6zA1 PRO 871 HD3 -2.07 0.07 0.11 -0.04 3.65 1.71 3h6zA1 ASN 872 H -0.06 0.65 0.25 -0.55 8.53 8.82 3h6zA1 ASN 872 HA 0.01 -0.00 0.43 -0.75 4.76 4.45 3h6zA1 ASN 872 HB2 0.04 0.26 -0.03 -0.04 2.88 3.11 3h6zA1 ASN 872 HB3 0.07 -0.08 0.09 -0.04 2.79 2.83 3h6zA1 ASN 872 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.92 3h6zA1 ASN 872 HD22 0.03 -0.00 0.08 -0.04 7.74 7.80 3h6zA1 GLY 873 H 0.03 0.14 0.18 -0.55 8.43 8.23 3h6zA1 GLY 873 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 3h6zA1 GLY 873 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 3h6zA1 TYR 874 H 0.15 0.48 -0.25 -0.55 8.29 8.12 3h6zA1 TYR 874 HA -0.02 0.15 0.80 -0.75 4.56 4.75 3h6zA1 TYR 874 HB2 -0.22 0.32 -0.04 -0.04 3.06 3.07 3h6zA1 TYR 874 HB3 -0.05 -0.22 0.07 -0.04 2.98 2.74 3h6zA1 TYR 874 HD2 0.01 0.07 -0.26 -0.04 7.15 6.94 3h6zA1 TYR 874 HE2 0.13 0.01 -0.09 -0.04 6.85 6.86 3h6zA1 ASP 875 H 0.20 0.17 0.13 -0.55 8.40 8.35 3h6zA1 ASP 875 HA 0.03 0.22 0.89 -0.75 4.63 5.01 3h6zA1 ASP 875 HB2 0.02 0.10 -0.12 -0.04 2.71 2.67 3h6zA1 ASP 875 HB3 0.05 -0.14 0.06 -0.04 2.70 2.64 3h6zA1 SER 876 H 0.02 0.23 0.17 -0.55 8.46 8.33 3h6zA1 SER 876 HA 0.05 0.11 0.36 -0.75 4.49 4.26 3h6zA1 SER 876 HB2 0.02 0.05 -0.00 -0.04 3.95 3.98 3h6zA1 SER 876 HB3 0.00 0.15 0.13 -0.04 3.93 4.17 3h6zA1 ARG 877 H 0.03 0.05 -0.08 -0.55 8.46 7.91 3h6zA1 ARG 877 HA 0.03 0.12 0.42 -0.75 4.34 4.16 3h6zA1 ARG 877 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.85 3h6zA1 ARG 877 HB3 0.02 0.05 0.06 -0.04 1.80 1.88 3h6zA1 ARG 877 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 3h6zA1 ARG 877 HG3 0.02 -0.09 0.07 -0.04 1.67 1.62 3h6zA1 ARG 877 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3h6zA1 ARG 877 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 3h6zA1 THR 878 H 0.06 0.03 -0.44 -0.55 8.28 7.39 3h6zA1 THR 878 HA 0.03 0.16 0.56 -0.75 4.39 4.38 3h6zA1 THR 878 HB 0.05 -0.09 0.06 -0.04 4.32 4.31 3h6zA1 THR 878 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 3h6zA1 PHE 879 H 0.18 0.51 0.08 -0.55 8.34 8.56 3h6zA1 PHE 879 HA 0.03 -0.08 0.19 -0.75 4.62 4.00 3h6zA1 PHE 879 HB2 -0.07 -0.09 0.03 -0.04 3.15 2.98 3h6zA1 PHE 879 HB3 -0.09 0.09 0.05 -0.04 3.06 3.06 3h6zA1 PHE 879 HD2 -0.34 0.04 -0.11 -0.04 7.28 6.84 3h6zA1 PHE 879 HE2 -0.81 -0.02 -0.10 -0.04 7.38 6.40 3h6zA1 PHE 879 HZ -2.05 -0.04 -0.10 -0.04 7.32 5.08 3h6zA1 THR 880 H -0.68 0.21 0.20 -0.55 8.28 7.46 3h6zA1 THR 880 HA -0.53 0.18 0.84 -0.75 4.39 4.13 3h6zA1 THR 880 HB -0.15 0.28 -0.03 -0.04 4.32 4.38 3h6zA1 THR 880 HG23 -0.08 -0.01 0.08 -0.04 1.22 1.17 3h6zA1 TRP 881 H -0.19 0.25 0.15 -0.55 7.97 7.64 3h6zA1 TRP 881 HA -0.08 0.11 0.51 -0.75 4.62 4.42 3h6zA1 TRP 881 HB2 -0.08 0.02 0.15 -0.04 3.23 3.28 3h6zA1 TRP 881 HB3 0.00 0.08 -0.04 -0.04 3.23 3.23 3h6zA1 TRP 881 HD1 0.06 0.04 0.04 -0.04 7.22 7.32 3h6zA1 TRP 881 HE1 0.16 0.00 0.00 -0.04 10.20 10.32 3h6zA1 TRP 881 HE3 0.17 -0.03 0.01 -0.04 7.59 7.70 3h6zA1 TRP 881 HZ2 0.10 0.09 -0.09 -0.04 7.44 7.50 3h6zA1 TRP 881 HZ3 0.17 0.06 -0.04 -0.04 7.13 7.28 3h6zA1 TRP 881 HH2 0.17 0.10 0.11 -0.04 7.19 7.53 3h6zA1 GLU 882 H 0.06 0.12 -0.10 -0.55 8.60 8.13 3h6zA1 GLU 882 HA 0.12 0.12 0.29 -0.75 4.29 4.06 3h6zA1 GLU 882 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 3h6zA1 GLU 882 HB3 0.04 0.09 0.01 -0.04 1.99 2.08 3h6zA1 GLU 882 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 3h6zA1 GLU 882 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 3h6zA1 GLY 883 H -0.03 0.03 -0.36 -0.55 8.43 7.52 3h6zA1 GLY 883 HA2 0.05 0.12 0.53 -0.51 4.01 4.21 3h6zA1 GLY 883 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 3h6zA1 TYR 884 H 0.05 0.45 -0.06 -0.55 8.29 8.18 3h6zA1 TYR 884 HA 0.03 0.07 0.44 -0.75 4.56 4.35 3h6zA1 TYR 884 HB2 -0.18 -0.00 0.13 -0.04 3.06 2.97 3h6zA1 TYR 884 HB3 -0.15 0.04 0.21 -0.04 2.98 3.03 3h6zA1 TYR 884 HD2 -0.59 -0.03 0.02 -0.04 7.15 6.51 3h6zA1 TYR 884 HE2 -0.18 0.03 -0.03 -0.04 6.85 6.63 3h6zA1 LEU 885 H 0.17 0.67 -0.03 -0.55 8.37 8.63 3h6zA1 LEU 885 HA -0.07 0.01 0.45 -0.75 4.35 3.98 3h6zA1 LEU 885 HB2 0.11 0.02 0.06 -0.04 1.64 1.80 3h6zA1 LEU 885 HB3 0.06 0.15 -0.01 -0.04 1.64 1.81 3h6zA1 LEU 885 HG 0.52 0.06 0.03 -0.04 1.64 2.20 3h6zA1 LEU 885 HD13 0.12 -0.03 -0.09 -0.04 0.93 0.89 3h6zA1 LEU 885 HD23 0.19 -0.00 -0.21 -0.04 0.89 0.83 3h6zA1 SER 886 H 0.06 0.30 -0.31 -0.55 8.46 7.97 3h6zA1 SER 886 HA 0.02 0.08 0.46 -0.75 4.49 4.30 3h6zA1 SER 886 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 3h6zA1 SER 886 HB3 0.04 0.07 0.15 -0.04 3.93 4.15 3h6zA1 ASP 887 H 0.07 0.33 -0.27 -0.55 8.40 7.98 3h6zA1 ASP 887 HA 0.06 0.04 0.52 -0.75 4.63 4.50 3h6zA1 ASP 887 HB2 0.20 0.07 0.21 -0.04 2.71 3.15 3h6zA1 ASP 887 HB3 0.17 -0.03 0.01 -0.04 2.70 2.81 3h6zA1 THR 888 H -0.07 0.47 -0.05 -0.55 8.28 8.08 3h6zA1 THR 888 HA -0.01 0.10 0.37 -0.75 4.39 4.10 3h6zA1 THR 888 HB -0.12 -0.03 0.11 -0.04 4.32 4.25 3h6zA1 THR 888 HG23 -0.17 -0.01 0.02 -0.04 1.22 1.01 3h6zA1 GLY 889 H -0.01 0.24 -0.51 -0.55 8.43 7.60 3h6zA1 GLY 889 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 3h6zA1 GLY 889 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 3h6zA1 ALA 890 H -0.05 -0.01 -0.40 -0.55 8.40 7.40 3h6zA1 ALA 890 HA -0.01 0.15 0.54 -0.75 4.34 4.26 3h6zA1 ALA 890 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3h6zA1 VAL 891 H 0.01 0.26 0.20 -0.55 8.24 8.16 3h6zA1 VAL 891 HA 0.01 0.16 0.91 -0.75 4.13 4.46 3h6zA1 VAL 891 HB 0.00 0.07 -0.07 -0.04 2.12 2.08 3h6zA1 VAL 891 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 3h6zA1 VAL 891 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 3h6zA1 ALA 892 H -0.01 0.18 0.16 -0.55 8.40 8.18 3h6zA1 ALA 892 HA -0.02 0.18 1.00 -0.75 4.34 4.75 3h6zA1 ALA 892 HB3 -0.17 -0.01 0.04 -0.04 1.41 1.23 3h6zA1 ALA 893 H 0.04 0.59 0.28 -0.55 8.40 8.76 3h6zA1 ALA 893 HA -0.07 0.01 0.47 -0.75 4.34 3.99 3h6zA1 ALA 893 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 3h6zA1 GLY 894 H -0.20 0.12 0.19 -0.55 8.43 7.99 3h6zA1 GLY 894 HA2 -0.01 0.09 0.52 -0.51 4.01 4.10 3h6zA1 GLY 894 HA3 -0.08 0.03 0.36 -0.51 4.01 3.81 3h6zA1 GLN 895 H 0.05 0.16 0.18 -0.55 8.47 8.31 3h6zA1 GLN 895 HA 0.10 0.08 0.41 -0.75 4.36 4.19 3h6zA1 GLN 895 HB2 0.08 0.01 0.02 -0.04 2.15 2.22 3h6zA1 GLN 895 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 3h6zA1 GLN 895 HG2 0.01 -0.07 0.18 -0.04 2.40 2.48 3h6zA1 GLN 895 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 3h6zA1 GLN 895 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 3h6zA1 GLN 895 HE22 -0.05 -0.02 0.03 -0.04 7.69 7.61 3h6zA1 HIS 896 H 0.17 -0.00 -0.34 -0.55 8.41 7.69 3h6zA1 HIS 896 HA 0.00 0.13 0.35 -0.75 4.63 4.35 3h6zA1 HIS 896 HB2 -0.05 0.07 0.04 -0.04 3.26 3.28 3h6zA1 HIS 896 HB3 -0.03 -0.03 0.06 -0.04 3.20 3.16 3h6zA1 HIS 896 HD2 -0.09 0.07 -0.14 -0.04 6.97 6.76 3h6zA1 HIS 896 HE1 -0.05 -0.01 0.04 -0.04 7.75 7.69 3h6zA1 LEU 897 H -0.41 0.48 -0.39 -0.55 8.37 7.50 3h6zA1 LEU 897 HA -0.39 0.11 0.44 -0.75 4.35 3.76 3h6zA1 LEU 897 HB2 -0.99 0.07 -0.06 -0.04 1.64 0.62 3h6zA1 LEU 897 HB3 -1.34 -0.08 0.00 -0.04 1.64 0.18 3h6zA1 LEU 897 HG -0.76 -0.04 0.03 -0.04 1.64 0.83 3h6zA1 LEU 897 HD13 -0.67 -0.03 -0.14 -0.04 0.93 0.05 3h6zA1 LEU 897 HD23 -0.42 -0.01 -0.13 -0.04 0.89 0.29 3h6zA1 PHE 898 H 0.12 0.34 -0.30 -0.55 8.34 7.94 3h6zA1 PHE 898 HA 0.06 0.17 0.61 -0.75 4.62 4.70 3h6zA1 PHE 898 HB2 -0.03 0.07 0.03 -0.04 3.15 3.18 3h6zA1 PHE 898 HB3 -0.02 0.10 -0.05 -0.04 3.06 3.05 3h6zA1 PHE 898 HD2 -0.08 0.13 -0.17 -0.04 7.28 7.13 3h6zA1 PHE 898 HE2 -0.07 0.00 -0.33 -0.04 7.38 6.94 3h6zA1 PHE 898 HZ 0.10 -0.06 -0.18 -0.04 7.32 7.14 3h6zA1 HIS 899 H 0.24 0.22 0.15 -0.55 8.41 8.48 3h6zA1 HIS 899 HA 0.05 0.06 0.64 -0.75 4.63 4.62 3h6zA1 HIS 899 HB2 0.04 -0.00 0.13 -0.04 3.26 3.40 3h6zA1 HIS 899 HB3 0.04 0.09 0.17 -0.04 3.20 3.46 3h6zA1 HIS 899 HD2 0.03 0.02 -0.03 -0.04 6.97 6.95 3h6zA1 HIS 899 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 3h6zA1 ASP 900 H -0.26 0.17 0.06 -0.55 8.40 7.82 3h6zA1 ASP 900 HA -0.05 0.21 0.86 -0.75 4.63 4.90 3h6zA1 ASP 900 HB2 0.01 0.09 -0.15 -0.04 2.71 2.62 3h6zA1 ASP 900 HB3 -0.04 -0.02 0.17 -0.04 2.70 2.77 3h6zA1 ILE 901 H -0.25 0.28 -0.07 -0.55 8.25 7.65 3h6zA1 ILE 901 HA -0.07 0.15 0.86 -0.75 4.18 4.37 3h6zA1 ILE 901 HB 0.01 0.01 0.06 -0.04 1.89 1.93 3h6zA1 ILE 901 HG12 -0.63 -0.12 -0.23 -0.04 1.49 0.47 3h6zA1 ILE 901 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.11 3h6zA1 ILE 901 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 3h6zA1 ILE 901 HD13 -0.07 0.04 -0.04 -0.04 0.88 0.78 3h6zA1 ILE 902 H -0.00 0.18 0.02 -0.55 8.25 7.90 3h6zA1 ILE 902 HA 0.07 0.20 0.92 -0.75 4.18 4.62 3h6zA1 ILE 902 HB 0.00 -0.03 0.14 -0.04 1.89 1.97 3h6zA1 ILE 902 HG12 0.02 -0.01 -0.16 -0.04 1.49 1.29 3h6zA1 ILE 902 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 3h6zA1 ILE 902 HG23 0.03 0.03 -0.17 -0.04 0.93 0.77 3h6zA1 ILE 902 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 3h6zA1 PRO 903 HA 0.02 0.04 0.47 -0.51 4.44 4.46 3h6zA1 PRO 903 HB2 0.08 0.06 -0.10 -0.04 2.28 2.28 3h6zA1 PRO 903 HB3 0.07 0.04 0.05 -0.04 2.02 2.13 3h6zA1 PRO 903 HG2 0.19 0.00 0.08 -0.04 2.03 2.27 3h6zA1 PRO 903 HG3 0.11 0.04 0.06 -0.04 2.03 2.20 3h6zA1 PRO 903 HD2 0.12 0.08 0.31 -0.04 3.68 4.15 3h6zA1 PRO 903 HD3 0.09 0.21 -0.06 -0.04 3.65 3.85 3h6zA1 ASP 904 H -0.02 0.14 0.08 -0.55 8.40 8.06 3h6zA1 ASP 904 HA -0.17 0.11 0.60 -0.75 4.63 4.42 3h6zA1 ASP 904 HB2 -0.04 -0.02 0.16 -0.04 2.71 2.77 3h6zA1 ASP 904 HB3 -0.04 0.04 0.24 -0.04 2.70 2.89 3h6zA1 HIS 905 H -0.49 0.39 -0.05 -0.55 8.41 7.72 3h6zA1 HIS 905 HA -0.06 0.14 0.14 -0.75 4.63 4.10 3h6zA1 HIS 905 HB2 0.18 0.07 0.05 -0.04 3.26 3.53 3h6zA1 HIS 905 HB3 0.08 -0.02 -0.01 -0.04 3.20 3.20 3h6zA1 HIS 905 HD2 0.08 -0.04 0.10 -0.04 6.97 7.06 3h6zA1 HIS 905 HE1 0.09 0.10 -0.01 -0.04 7.75 7.89 3h6zA1 GLY 906 H -0.15 0.08 -0.10 -0.55 8.43 7.71 3h6zA1 GLY 906 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.67 3h6zA1 GLY 906 HA3 -0.14 0.13 0.38 -0.51 4.01 3.87 3h6zA1 PHE 907 H 0.42 0.03 -0.44 -0.55 8.34 7.79 3h6zA1 PHE 907 HA -0.06 0.05 0.50 -0.75 4.62 4.36 3h6zA1 PHE 907 HB2 -0.26 -0.03 -0.02 -0.04 3.15 2.80 3h6zA1 PHE 907 HB3 -0.13 -0.03 -0.10 -0.04 3.06 2.76 3h6zA1 PHE 907 HD2 -0.27 -0.07 -0.03 -0.04 7.28 6.87 3h6zA1 PHE 907 HE2 -0.38 0.16 -0.00 -0.04 7.38 7.11 3h6zA1 PHE 907 HZ -1.49 -0.00 -0.18 -0.04 7.32 5.61 3h6zA1 GLU 908 H 0.12 0.22 0.17 -0.55 8.60 8.57 3h6zA1 GLU 908 HA 0.09 0.08 0.38 -0.75 4.29 4.09 3h6zA1 GLU 908 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 3h6zA1 GLU 908 HB3 0.06 0.10 0.01 -0.04 1.99 2.12 3h6zA1 GLU 908 HG2 0.02 0.07 -0.13 -0.04 2.34 2.26 3h6zA1 GLU 908 HG3 0.01 0.01 -0.11 -0.04 2.34 2.22 3h6zA1 VAL 909 H 0.03 0.11 0.07 -0.55 8.24 7.90 3h6zA1 VAL 909 HA -0.01 0.15 0.20 -0.75 4.13 3.72 3h6zA1 VAL 909 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 3h6zA1 VAL 909 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3h6zA1 VAL 909 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 3h6zA1 GLY 910 H -0.01 0.61 0.29 -0.55 8.43 8.77 3h6zA1 GLY 910 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 3h6zA1 GLY 910 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 3h6zA1 MET 911 H -0.00 0.36 -0.04 -0.55 8.47 8.24 3h6zA1 MET 911 HA -0.10 0.19 0.41 -0.75 4.52 4.26 3h6zA1 MET 911 HB2 0.06 0.01 0.16 -0.04 2.15 2.35 3h6zA1 MET 911 HB3 0.03 -0.05 -0.09 -0.04 2.03 1.88 3h6zA1 MET 911 HG2 -0.05 -0.00 -0.32 -0.04 2.63 2.21 3h6zA1 MET 911 HG3 -0.01 0.10 -0.10 -0.04 2.56 2.51 3h6zA1 MET 911 HE3 -0.04 0.06 0.01 -0.04 2.10 2.09 3h6zA1 SER 912 H -0.27 0.83 0.65 -0.55 8.46 9.12 3h6zA1 SER 912 HA 0.02 0.23 0.95 -0.75 4.49 4.93 3h6zA1 SER 912 HB2 -0.75 -0.05 0.17 -0.04 3.95 3.28 3h6zA1 SER 912 HB3 -0.20 -0.07 0.11 -0.04 3.93 3.73 3h6zA1 LEU 913 H 0.16 0.81 0.49 -0.55 8.37 9.29 3h6zA1 LEU 913 HA 0.01 -0.07 0.57 -0.75 4.35 4.11 3h6zA1 LEU 913 HB2 0.29 0.12 0.10 -0.04 1.64 2.11 3h6zA1 LEU 913 HB3 0.25 0.01 -0.34 -0.04 1.64 1.52 3h6zA1 LEU 913 HG 0.13 0.06 -0.29 -0.04 1.64 1.50 3h6zA1 LEU 913 HD13 0.13 -0.00 -0.21 -0.04 0.93 0.81 3h6zA1 LEU 913 HD23 0.02 -0.00 -0.38 -0.04 0.89 0.48 3h6zA1 GLU 914 H 0.12 0.89 0.27 -0.55 8.60 9.34 3h6zA1 GLU 914 HA 0.35 0.32 0.93 -0.75 4.29 5.14 3h6zA1 GLU 914 HB2 0.28 0.02 -0.05 -0.04 2.09 2.30 3h6zA1 GLU 914 HB3 0.32 0.01 -0.13 -0.04 1.99 2.14 3h6zA1 GLU 914 HG2 0.73 0.08 -0.16 -0.04 2.34 2.96 3h6zA1 GLU 914 HG3 0.50 -0.08 -0.25 -0.04 2.34 2.47 3h6zA1 CYS 915 H 0.25 0.54 0.24 -0.55 8.50 8.98 3h6zA1 CYS 915 HA 0.12 0.27 1.12 -0.75 4.58 5.34 3h6zA1 CYS 915 HB2 -0.03 -0.06 -0.35 -0.04 2.97 2.49 3h6zA1 CYS 915 HB3 0.06 -0.01 -0.10 -0.04 2.97 2.88 3h6zA1 ALA 916 H 0.15 0.76 0.31 -0.55 8.40 9.07 3h6zA1 ALA 916 HA 0.11 0.19 0.68 -0.75 4.34 4.56 3h6zA1 ALA 916 HB3 0.13 -0.01 0.07 -0.04 1.41 1.56 3h6zA1 ASP 917 H 0.03 0.64 0.20 -0.55 8.40 8.72 3h6zA1 ASP 917 HA 0.07 0.12 0.69 -0.75 4.63 4.76 3h6zA1 ASP 917 HB2 -0.40 0.05 0.03 -0.04 2.71 2.35 3h6zA1 ASP 917 HB3 -0.13 0.16 0.23 -0.04 2.70 2.92 3h6zA1 LEU 918 H 0.08 0.28 0.05 -0.55 8.37 8.23 3h6zA1 LEU 918 HA 0.02 0.09 0.17 -0.75 4.35 3.88 3h6zA1 LEU 918 HB2 0.03 -0.00 0.08 -0.04 1.64 1.70 3h6zA1 LEU 918 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 3h6zA1 LEU 918 HG 0.03 -0.00 -0.06 -0.04 1.64 1.56 3h6zA1 LEU 918 HD13 0.04 0.03 -0.03 -0.04 0.93 0.92 3h6zA1 LEU 918 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 3h6zA1 MET 919 H -0.02 0.02 -0.47 -0.55 8.47 7.44 3h6zA1 MET 919 HA -0.04 0.14 0.55 -0.75 4.52 4.43 3h6zA1 MET 919 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 3h6zA1 MET 919 HB3 -0.07 -0.02 -0.01 -0.04 2.03 1.90 3h6zA1 MET 919 HG2 -0.04 0.00 0.02 -0.04 2.63 2.57 3h6zA1 MET 919 HG3 -0.05 0.04 0.08 -0.04 2.56 2.58 3h6zA1 MET 919 HE3 0.01 0.00 -0.04 -0.04 2.10 2.02 3h6zA1 ASP 920 H -0.03 0.41 -0.34 -0.55 8.40 7.89 3h6zA1 ASP 920 HA 0.05 0.13 0.65 -0.75 4.63 4.71 3h6zA1 ASP 920 HB2 -0.03 0.08 -0.16 -0.04 2.71 2.56 3h6zA1 ASP 920 HB3 -0.07 -0.05 0.15 -0.04 2.70 2.69 3h6zA1 PRO 921 HA 0.08 0.15 0.08 -0.51 4.44 4.24 3h6zA1 PRO 921 HB2 0.31 -0.01 0.07 -0.04 2.28 2.60 3h6zA1 PRO 921 HB3 0.12 -0.01 0.02 -0.04 2.02 2.11 3h6zA1 PRO 921 HG2 0.30 -0.13 0.15 -0.04 2.03 2.30 3h6zA1 PRO 921 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 3h6zA1 PRO 921 HD2 0.22 0.01 0.11 -0.04 3.68 3.98 3h6zA1 PRO 921 HD3 0.07 0.24 -0.03 -0.04 3.65 3.89 3h6zA1 ARG 922 H 0.14 0.08 -0.54 -0.55 8.46 7.59 3h6zA1 ARG 922 HA -0.40 0.17 0.84 -0.75 4.34 4.20 3h6zA1 ARG 922 HB2 -0.12 0.01 0.09 -0.04 1.90 1.84 3h6zA1 ARG 922 HB3 0.37 -0.05 0.03 -0.04 1.80 2.11 3h6zA1 ARG 922 HG2 0.06 0.01 -0.05 -0.04 1.67 1.65 3h6zA1 ARG 922 HG3 0.02 0.00 -0.11 -0.04 1.67 1.54 3h6zA1 ARG 922 HD2 0.31 -0.01 -0.02 -0.04 3.22 3.45 3h6zA1 ARG 922 HD3 0.18 -0.00 -0.02 -0.04 3.22 3.33 3h6zA1 LEU 923 H 0.01 0.47 0.13 -0.55 8.37 8.44 3h6zA1 LEU 923 HA 0.04 0.10 0.69 -0.75 4.35 4.42 3h6zA1 LEU 923 HB2 -0.07 0.24 0.28 -0.04 1.64 2.05 3h6zA1 LEU 923 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 3h6zA1 LEU 923 HG -0.06 -0.00 -0.02 -0.04 1.64 1.52 3h6zA1 LEU 923 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3h6zA1 LEU 923 HD23 -0.14 -0.00 0.02 -0.04 0.89 0.73 3h6zA1 VAL 924 H 0.18 0.31 0.16 -0.55 8.24 8.34 3h6zA1 VAL 924 HA 0.08 0.20 0.55 -0.75 4.13 4.20 3h6zA1 VAL 924 HB -0.02 0.07 0.04 -0.04 2.12 2.18 3h6zA1 VAL 924 HG13 0.13 -0.03 -0.34 -0.04 0.97 0.68 3h6zA1 VAL 924 HG23 -0.23 0.02 -0.23 -0.04 0.95 0.47 3h6zA1 CYS 925 H 0.21 0.54 0.12 -0.55 8.50 8.82 3h6zA1 CYS 925 HA 0.05 0.18 1.01 -0.75 4.58 5.07 3h6zA1 CYS 925 HB2 0.34 0.05 -0.12 -0.04 2.97 3.20 3h6zA1 CYS 925 HB3 0.06 0.07 -0.03 -0.04 2.97 3.03 3h6zA1 VAL 926 H -0.08 0.64 0.28 -0.55 8.24 8.53 3h6zA1 VAL 926 HA 0.18 0.03 0.67 -0.75 4.13 4.24 3h6zA1 VAL 926 HB -0.29 0.03 0.17 -0.04 2.12 1.99 3h6zA1 VAL 926 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 3h6zA1 VAL 926 HG23 -1.26 0.03 0.04 -0.04 0.95 -0.28 3h6zA1 ALA 927 H 0.36 0.57 0.50 -0.55 8.40 9.28 3h6zA1 ALA 927 HA 0.04 0.02 0.90 -0.75 4.34 4.55 3h6zA1 ALA 927 HB3 -0.14 -0.00 -0.22 -0.04 1.41 1.01 3h6zA1 THR 928 H -0.02 0.68 0.37 -0.55 8.28 8.76 3h6zA1 THR 928 HA 0.04 0.35 0.98 -0.75 4.39 5.00 3h6zA1 THR 928 HB 0.08 -0.08 -0.04 -0.04 4.32 4.24 3h6zA1 THR 928 HG23 0.02 0.05 -0.24 -0.04 1.22 1.01 3h6zA1 VAL 929 H -0.02 0.65 0.17 -0.55 8.24 8.49 3h6zA1 VAL 929 HA -0.13 0.11 0.73 -0.75 4.13 4.09 3h6zA1 VAL 929 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 3h6zA1 VAL 929 HG13 -0.08 -0.02 -0.33 -0.04 0.97 0.50 3h6zA1 VAL 929 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.84 3h6zA1 ALA 930 H -0.13 0.60 0.46 -0.55 8.40 8.78 3h6zA1 ALA 930 HA -0.07 0.05 0.52 -0.75 4.34 4.09 3h6zA1 ALA 930 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.21 3h6zA1 ARG 931 H -0.12 0.42 0.16 -0.55 8.46 8.36 3h6zA1 ARG 931 HA -0.01 0.13 0.65 -0.75 4.34 4.35 3h6zA1 ARG 931 HB2 -0.14 -0.11 0.00 -0.04 1.90 1.61 3h6zA1 ARG 931 HB3 0.09 0.04 -0.12 -0.04 1.80 1.77 3h6zA1 ARG 931 HG2 -0.05 0.29 -0.18 -0.04 1.67 1.70 3h6zA1 ARG 931 HG3 -0.05 -0.03 -0.13 -0.04 1.67 1.42 3h6zA1 ARG 931 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.20 3h6zA1 ARG 931 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3h6zA1 VAL 932 H 0.04 0.24 0.04 -0.55 8.24 8.01 3h6zA1 VAL 932 HA 0.05 0.31 0.76 -0.75 4.13 4.49 3h6zA1 VAL 932 HB 0.01 0.00 -0.13 -0.04 2.12 1.97 3h6zA1 VAL 932 HG13 0.07 -0.00 0.01 -0.04 0.97 1.00 3h6zA1 VAL 932 HG23 0.19 0.02 -0.20 -0.04 0.95 0.92 3h6zA1 VAL 933 H 0.15 0.72 -0.01 -0.55 8.24 8.54 3h6zA1 VAL 933 HA 0.05 0.15 0.80 -0.75 4.13 4.38 3h6zA1 VAL 933 HB 0.11 -0.04 0.09 -0.04 2.12 2.23 3h6zA1 VAL 933 HG13 -0.18 0.00 -0.04 -0.04 0.97 0.71 3h6zA1 VAL 933 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 3h6zA1 GLY 934 H 0.09 0.27 -0.05 -0.55 8.43 8.19 3h6zA1 GLY 934 HA2 0.10 0.05 0.34 -0.51 4.01 4.00 3h6zA1 GLY 934 HA3 0.11 0.03 0.50 -0.51 4.01 4.14 3h6zA1 ARG 935 H 0.17 0.26 0.36 -0.55 8.46 8.70 3h6zA1 ARG 935 HA 0.27 0.14 0.66 -0.75 4.34 4.66 3h6zA1 ARG 935 HB2 0.14 -0.01 0.16 -0.04 1.90 2.14 3h6zA1 ARG 935 HB3 0.15 0.04 0.07 -0.04 1.80 2.01 3h6zA1 ARG 935 HG2 0.15 -0.14 0.25 -0.04 1.67 1.89 3h6zA1 ARG 935 HG3 0.14 0.08 0.25 -0.04 1.67 2.09 3h6zA1 ARG 935 HD2 0.11 0.17 0.16 -0.04 3.22 3.62 3h6zA1 ARG 935 HD3 0.10 0.00 0.10 -0.04 3.22 3.38 3h6zA1 LEU 936 H 0.16 0.46 -0.12 -0.55 8.37 8.33 3h6zA1 LEU 936 HA 0.13 0.08 0.56 -0.75 4.35 4.36 3h6zA1 LEU 936 HB2 0.23 0.01 0.03 -0.04 1.64 1.88 3h6zA1 LEU 936 HB3 0.20 0.03 0.10 -0.04 1.64 1.93 3h6zA1 LEU 936 HG 0.48 0.03 -0.25 -0.04 1.64 1.87 3h6zA1 LEU 936 HD13 0.29 0.03 -0.15 -0.04 0.93 1.05 3h6zA1 LEU 936 HD23 -0.40 -0.01 -0.13 -0.04 0.89 0.31 3h6zA1 LEU 937 H 0.11 0.67 0.32 -0.55 8.37 8.92 3h6zA1 LEU 937 HA 0.02 0.26 1.03 -0.75 4.35 4.91 3h6zA1 LEU 937 HB2 -0.19 0.00 -0.01 -0.04 1.64 1.40 3h6zA1 LEU 937 HB3 -0.24 -0.00 -0.06 -0.04 1.64 1.30 3h6zA1 LEU 937 HG -0.30 -0.03 -0.22 -0.04 1.64 1.06 3h6zA1 LEU 937 HD13 -0.96 0.00 -0.14 -0.04 0.93 -0.20 3h6zA1 LEU 937 HD23 -0.32 0.01 -0.23 -0.04 0.89 0.31 3h6zA1 LYS 938 H -0.12 0.47 0.22 -0.55 8.42 8.44 3h6zA1 LYS 938 HA -0.67 0.28 0.90 -0.75 4.32 4.08 3h6zA1 LYS 938 HB2 -1.46 0.02 0.01 -0.04 1.87 0.39 3h6zA1 LYS 938 HB3 -0.45 -0.13 0.11 -0.04 1.79 1.28 3h6zA1 LYS 938 HG2 -0.56 0.02 -0.25 -0.04 1.46 0.63 3h6zA1 LYS 938 HG3 -1.48 0.05 -0.12 -0.04 1.46 -0.12 3h6zA1 LYS 938 HD2 -0.47 0.01 -0.09 -0.04 1.69 1.09 3h6zA1 LYS 938 HD3 -0.31 -0.05 -0.12 -0.04 1.68 1.16 3h6zA1 LYS 938 HE2 -0.44 0.03 -0.08 -0.04 2.99 2.46 3h6zA1 LYS 938 HE3 -0.42 0.03 -0.06 -0.04 2.99 2.50 3h6zA1 VAL 939 H -0.31 0.79 0.23 -0.55 8.24 8.40 3h6zA1 VAL 939 HA -0.20 0.16 1.12 -0.75 4.13 4.46 3h6zA1 VAL 939 HB -0.23 -0.00 -0.10 -0.04 2.12 1.75 3h6zA1 VAL 939 HG13 -0.22 0.02 -0.08 -0.04 0.97 0.64 3h6zA1 VAL 939 HG23 -0.42 -0.01 -0.26 -0.04 0.95 0.22 3h6zA1 HIS 940 H -0.09 0.73 0.35 -0.55 8.41 8.85 3h6zA1 HIS 940 HA -0.17 0.12 0.83 -0.75 4.63 4.66 3h6zA1 HIS 940 HB2 -0.11 -0.00 -0.07 -0.04 3.26 3.04 3h6zA1 HIS 940 HB3 -0.08 0.00 0.06 -0.04 3.20 3.14 3h6zA1 HIS 940 HD2 0.03 -0.08 -0.30 -0.04 6.97 6.57 3h6zA1 HIS 940 HE1 0.11 0.19 -0.18 -0.04 7.75 7.82 3h6zA1 PHE 941 H -0.27 0.18 -0.01 -0.55 8.34 7.69 3h6zA1 PHE 941 HA -0.05 0.20 0.82 -0.75 4.62 4.83 3h6zA1 PHE 941 HB2 -0.11 -0.08 0.07 -0.04 3.15 2.99 3h6zA1 PHE 941 HB3 0.14 0.10 -0.06 -0.04 3.06 3.20 3h6zA1 PHE 941 HD2 -0.07 0.09 -0.17 -0.04 7.28 7.09 3h6zA1 PHE 941 HE2 -0.05 0.16 -0.11 -0.04 7.38 7.35 3h6zA1 PHE 941 HZ -0.05 0.14 -0.23 -0.04 7.32 7.14 3h6zA1 ASP 942 H 0.09 0.23 0.06 -0.55 8.40 8.23 3h6zA1 ASP 942 HA 0.14 -0.04 0.25 -0.75 4.63 4.22 3h6zA1 ASP 942 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 3h6zA1 ASP 942 HB3 0.04 0.02 -0.05 -0.04 2.70 2.66 3h6zA1 GLY 943 H 0.13 0.11 0.18 -0.55 8.43 8.31 3h6zA1 GLY 943 HA2 -0.06 -0.03 0.35 -0.51 4.01 3.76 3h6zA1 GLY 943 HA3 -0.21 0.09 0.52 -0.51 4.01 3.90 3h6zA1 TRP 944 H 0.08 0.54 -0.08 -0.55 7.97 7.96 3h6zA1 TRP 944 HA -0.11 0.12 0.82 -0.75 4.62 4.69 3h6zA1 TRP 944 HB2 -0.15 0.13 0.07 -0.04 3.23 3.24 3h6zA1 TRP 944 HB3 -0.29 -0.14 0.12 -0.04 3.23 2.88 3h6zA1 TRP 944 HD1 -0.12 0.04 -0.29 -0.04 7.22 6.81 3h6zA1 TRP 944 HE1 -0.25 0.04 -0.11 -0.04 10.20 9.84 3h6zA1 TRP 944 HE3 -0.56 -0.10 0.08 -0.04 7.59 6.96 3h6zA1 TRP 944 HZ2 -0.21 0.00 -0.03 -0.04 7.44 7.16 3h6zA1 TRP 944 HZ3 -0.24 -0.03 0.01 -0.04 7.13 6.83 3h6zA1 TRP 944 HH2 -0.17 -0.03 -0.01 -0.04 7.19 6.95 3h6zA1 THR 945 H 0.39 0.08 0.11 -0.55 8.28 8.31 3h6zA1 THR 945 HA 0.24 0.18 0.57 -0.75 4.39 4.62 3h6zA1 THR 945 HB 0.19 -0.10 0.20 -0.04 4.32 4.57 3h6zA1 THR 945 HG23 0.17 0.04 0.04 -0.04 1.22 1.43 3h6zA1 ASP 946 H 0.17 0.17 0.16 -0.55 8.40 8.35 3h6zA1 ASP 946 HA 0.27 0.16 0.56 -0.75 4.63 4.87 3h6zA1 ASP 946 HB2 0.07 -0.01 0.12 -0.04 2.71 2.84 3h6zA1 ASP 946 HB3 0.04 0.06 0.06 -0.04 2.70 2.83 3h6zA1 GLU 947 H 0.15 0.02 -0.18 -0.55 8.60 8.05 3h6zA1 GLU 947 HA 0.01 0.16 0.38 -0.75 4.29 4.09 3h6zA1 GLU 947 HB2 -0.08 0.06 0.10 -0.04 2.09 2.13 3h6zA1 GLU 947 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3h6zA1 GLU 947 HG2 0.07 -0.12 -0.05 -0.04 2.34 2.20 3h6zA1 GLU 947 HG3 -0.33 0.06 -0.13 -0.04 2.34 1.90 3h6zA1 TYR 948 H 0.30 0.14 -0.55 -0.55 8.29 7.63 3h6zA1 TYR 948 HA -0.02 0.14 0.68 -0.75 4.56 4.60 3h6zA1 TYR 948 HB2 0.06 0.11 -0.02 -0.04 3.06 3.17 3h6zA1 TYR 948 HB3 -0.12 -0.00 0.07 -0.04 2.98 2.89 3h6zA1 TYR 948 HD2 -0.16 -0.05 -0.02 -0.04 7.15 6.87 3h6zA1 TYR 948 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 3h6zA1 ASP 949 H 0.10 0.37 -0.34 -0.55 8.40 7.98 3h6zA1 ASP 949 HA -0.03 0.05 0.46 -0.75 4.63 4.35 3h6zA1 ASP 949 HB2 -0.08 0.10 0.10 -0.04 2.71 2.79 3h6zA1 ASP 949 HB3 -0.25 -0.03 -0.04 -0.04 2.70 2.34 3h6zA1 GLN 950 H -0.23 0.59 0.28 -0.55 8.47 8.56 3h6zA1 GLN 950 HA -0.03 0.15 0.64 -0.75 4.36 4.36 3h6zA1 GLN 950 HB2 -0.11 -0.05 0.03 -0.04 2.15 1.97 3h6zA1 GLN 950 HB3 0.01 0.03 -0.07 -0.04 2.02 1.94 3h6zA1 GLN 950 HG2 0.09 0.07 -0.27 -0.04 2.40 2.25 3h6zA1 GLN 950 HG3 0.14 0.09 -0.21 -0.04 2.39 2.37 3h6zA1 GLN 950 HE21 0.14 0.23 0.07 -0.04 6.97 7.37 3h6zA1 GLN 950 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.54 3h6zA1 TRP 951 H 0.14 0.83 0.20 -0.55 7.97 8.59 3h6zA1 TRP 951 HA -0.02 0.24 0.96 -0.75 4.62 5.05 3h6zA1 TRP 951 HB2 0.05 0.09 0.20 -0.04 3.23 3.52 3h6zA1 TRP 951 HB3 0.06 -0.05 -0.02 -0.04 3.23 3.18 3h6zA1 TRP 951 HD1 0.02 0.04 -0.39 -0.04 7.22 6.85 3h6zA1 TRP 951 HE1 0.00 0.09 -0.14 -0.04 10.20 10.11 3h6zA1 TRP 951 HE3 0.00 0.14 -0.30 -0.04 7.59 7.40 3h6zA1 TRP 951 HZ2 -0.03 -0.02 -0.06 -0.04 7.44 7.29 3h6zA1 TRP 951 HZ3 -0.02 -0.05 -0.35 -0.04 7.13 6.66 3h6zA1 TRP 951 HH2 -0.05 0.03 -0.12 -0.04 7.19 7.00 3h6zA1 LEU 952 H 0.11 0.66 0.30 -0.55 8.37 8.89 3h6zA1 LEU 952 HA 0.08 0.10 0.79 -0.75 4.35 4.56 3h6zA1 LEU 952 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.50 3h6zA1 LEU 952 HB3 -0.08 0.09 -0.05 -0.04 1.64 1.55 3h6zA1 LEU 952 HG -0.05 -0.10 -0.03 -0.04 1.64 1.42 3h6zA1 LEU 952 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 3h6zA1 LEU 952 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.63 3h6zA1 ASP 953 H 0.02 0.09 0.14 -0.55 8.40 8.10 3h6zA1 ASP 953 HA 0.04 0.17 0.72 -0.75 4.63 4.81 3h6zA1 ASP 953 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 3h6zA1 ASP 953 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 3h6zA1 CYS 954 H -0.03 0.54 0.34 -0.55 8.50 8.80 3h6zA1 CYS 954 HA -0.33 0.05 0.37 -0.75 4.58 3.91 3h6zA1 CYS 954 HB2 -0.11 -0.04 0.11 -0.04 2.97 2.89 3h6zA1 CYS 954 HB3 -0.25 0.19 0.15 -0.04 2.97 3.02 3h6zA1 GLU 955 H 0.00 -0.02 -0.35 -0.55 8.60 7.68 3h6zA1 GLU 955 HA 0.04 0.33 0.92 -0.75 4.29 4.82 3h6zA1 GLU 955 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 3h6zA1 GLU 955 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 3h6zA1 GLU 955 HG2 0.07 0.10 0.03 -0.04 2.34 2.49 3h6zA1 GLU 955 HG3 0.08 -0.05 -0.16 -0.04 2.34 2.17 3h6zA1 SER 956 H -0.09 0.57 -0.32 -0.55 8.46 8.07 3h6zA1 SER 956 HA -0.13 -0.01 0.46 -0.75 4.49 4.06 3h6zA1 SER 956 HB2 -0.08 -0.09 0.18 -0.04 3.95 3.92 3h6zA1 SER 956 HB3 -0.15 0.15 0.07 -0.04 3.93 3.96 3h6zA1 ALA 957 H -0.28 0.12 0.16 -0.55 8.40 7.85 3h6zA1 ALA 957 HA -1.70 0.26 0.71 -0.75 4.34 2.85 3h6zA1 ALA 957 HB3 -0.75 0.01 0.09 -0.04 1.41 0.73 3h6zA1 ASP 958 H -0.30 0.01 -0.36 -0.55 8.40 7.20 3h6zA1 ASP 958 HA -0.14 0.21 0.81 -0.75 4.63 4.75 3h6zA1 ASP 958 HB2 -0.09 -0.01 0.03 -0.04 2.71 2.61 3h6zA1 ASP 958 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 3h6zA1 ILE 959 H -0.46 0.26 -0.28 -0.55 8.25 7.22 3h6zA1 ILE 959 HA -0.17 0.24 1.04 -0.75 4.18 4.53 3h6zA1 ILE 959 HB 0.17 0.01 -0.07 -0.04 1.89 1.96 3h6zA1 ILE 959 HG12 -0.15 -0.15 -0.06 -0.04 1.49 1.08 3h6zA1 ILE 959 HG13 0.16 0.08 -0.02 -0.04 1.21 1.39 3h6zA1 ILE 959 HG23 -0.13 -0.03 -0.21 -0.04 0.93 0.51 3h6zA1 ILE 959 HD13 -0.27 0.03 -0.10 -0.04 0.88 0.49 3h6zA1 TYR 960 H -0.04 0.66 0.33 -0.55 8.29 8.69 3h6zA1 TYR 960 HA -0.82 0.21 0.86 -0.75 4.56 4.05 3h6zA1 TYR 960 HB2 -0.30 -0.13 -0.09 -0.04 3.06 2.50 3h6zA1 TYR 960 HB3 -0.71 0.00 -0.01 -0.04 2.98 2.23 3h6zA1 TYR 960 HD2 -0.78 -0.00 -0.23 -0.04 7.15 6.09 3h6zA1 TYR 960 HE2 -0.23 -0.01 -0.14 -0.04 6.85 6.43 3h6zA1 PRO 961 HA -0.57 0.15 0.43 -0.51 4.44 3.94 3h6zA1 PRO 961 HB2 -0.92 -0.03 -0.15 -0.04 2.28 1.14 3h6zA1 PRO 961 HB3 -0.71 0.05 -0.00 -0.04 2.02 1.32 3h6zA1 PRO 961 HG2 -0.82 0.09 0.03 -0.04 2.03 1.29 3h6zA1 PRO 961 HG3 -0.87 0.14 0.08 -0.04 2.03 1.34 3h6zA1 PRO 961 HD2 -0.19 0.06 0.17 -0.04 3.68 3.68 3h6zA1 PRO 961 HD3 -0.97 0.23 0.25 -0.04 3.65 3.11 3h6zA1 VAL 962 H -0.28 0.24 0.20 -0.55 8.24 7.86 3h6zA1 VAL 962 HA -0.05 0.03 0.46 -0.75 4.13 3.81 3h6zA1 VAL 962 HB -2.10 -0.01 0.02 -0.04 2.12 -0.01 3h6zA1 VAL 962 HG13 -0.63 0.03 -0.08 -0.04 0.97 0.25 3h6zA1 VAL 962 HG23 -0.42 -0.01 -0.13 -0.04 0.95 0.35 3h6zA1 GLY 963 H 0.37 0.12 0.18 -0.55 8.43 8.56 3h6zA1 GLY 963 HA2 0.26 -0.02 0.31 -0.51 4.01 4.04 3h6zA1 GLY 963 HA3 0.25 0.17 0.78 -0.51 4.01 4.70 3h6zA1 TRP 964 H 0.44 0.50 -0.04 -0.55 7.97 8.32 3h6zA1 TRP 964 HA 0.06 0.11 0.34 -0.75 4.62 4.37 3h6zA1 TRP 964 HB2 0.12 0.13 0.06 -0.04 3.23 3.50 3h6zA1 TRP 964 HB3 0.02 -0.09 0.03 -0.04 3.23 3.15 3h6zA1 TRP 964 HD1 0.12 0.01 0.04 -0.04 7.22 7.35 3h6zA1 TRP 964 HE1 0.03 0.09 0.00 -0.04 10.20 10.28 3h6zA1 TRP 964 HE3 -0.33 -0.12 -0.22 -0.04 7.59 6.89 3h6zA1 TRP 964 HZ2 -0.13 0.39 0.09 -0.04 7.44 7.75 3h6zA1 TRP 964 HZ3 -0.80 -0.01 -0.16 -0.04 7.13 6.11 3h6zA1 TRP 964 HH2 -0.40 0.06 -0.09 -0.04 7.19 6.72 3h6zA1 CYS 965 H 0.35 0.05 -0.12 -0.55 8.50 8.23 3h6zA1 CYS 965 HA -0.35 0.09 0.26 -0.75 4.58 3.83 3h6zA1 CYS 965 HB2 0.21 -0.17 0.02 -0.04 2.97 2.98 3h6zA1 CYS 965 HB3 0.08 0.35 -0.11 -0.04 2.97 3.25 3h6zA1 VAL 966 H 0.06 -0.03 -0.26 -0.55 8.24 7.46 3h6zA1 VAL 966 HA -0.06 0.11 0.39 -0.75 4.13 3.82 3h6zA1 VAL 966 HB 0.02 -0.00 0.05 -0.04 2.12 2.15 3h6zA1 VAL 966 HG13 0.09 -0.01 0.02 -0.04 0.97 1.03 3h6zA1 VAL 966 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 3h6zA1 LEU 967 H -0.19 0.34 -0.27 -0.55 8.37 7.70 3h6zA1 LEU 967 HA -0.19 0.01 0.35 -0.75 4.35 3.77 3h6zA1 LEU 967 HB2 -0.40 -0.01 0.10 -0.04 1.64 1.30 3h6zA1 LEU 967 HB3 -0.51 0.08 0.22 -0.04 1.64 1.38 3h6zA1 LEU 967 HG -0.40 -0.10 -0.10 -0.04 1.64 1.00 3h6zA1 LEU 967 HD13 -0.48 -0.01 -0.05 -0.04 0.93 0.35 3h6zA1 LEU 967 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.53 3h6zA1 VAL 968 H -0.70 0.61 0.05 -0.55 8.24 7.65 3h6zA1 VAL 968 HA -0.36 0.04 0.35 -0.75 4.13 3.41 3h6zA1 VAL 968 HB -1.78 0.11 0.03 -0.04 2.12 0.44 3h6zA1 VAL 968 HG13 -0.88 -0.03 -0.30 -0.04 0.97 -0.28 3h6zA1 VAL 968 HG23 -0.53 -0.01 0.06 -0.04 0.95 0.43 3h6zA1 ASN 969 H -0.29 0.27 -0.54 -0.55 8.53 7.42 3h6zA1 ASN 969 HA -0.14 0.01 0.26 -0.75 4.76 4.14 3h6zA1 ASN 969 HB2 -0.12 0.07 -0.19 -0.04 2.88 2.59 3h6zA1 ASN 969 HB3 -0.12 0.11 0.40 -0.04 2.79 3.14 3h6zA1 ASN 969 HD21 -0.06 -0.07 0.04 -0.04 7.03 6.90 3h6zA1 ASN 969 HD22 -0.06 0.01 0.06 -0.04 7.74 7.71 3h6zA1 HIS 970 H -0.15 0.53 0.09 -0.55 8.41 8.34 3h6zA1 HIS 970 HA -0.17 0.12 0.77 -0.75 4.63 4.59 3h6zA1 HIS 970 HB2 -0.37 0.04 -0.26 -0.04 3.26 2.63 3h6zA1 HIS 970 HB3 -0.27 -0.13 -0.05 -0.04 3.20 2.70 3h6zA1 HIS 970 HD2 -0.26 0.00 -0.08 -0.04 6.97 6.58 3h6zA1 HIS 970 HE1 -0.09 -0.16 0.05 -0.04 7.75 7.51 3h6zA1 LYS 971 H -0.42 0.12 0.11 -0.55 8.42 7.67 3h6zA1 LYS 971 HA -0.03 0.07 0.43 -0.75 4.32 4.03 3h6zA1 LYS 971 HB2 -0.15 0.01 0.12 -0.04 1.87 1.81 3h6zA1 LYS 971 HB3 -0.16 -0.03 0.10 -0.04 1.79 1.66 3h6zA1 LYS 971 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.16 3h6zA1 LYS 971 HG3 -0.04 0.40 0.13 -0.04 1.46 1.91 3h6zA1 LYS 971 HD2 -0.07 -0.04 -0.03 -0.04 1.69 1.51 3h6zA1 LYS 971 HD3 -0.05 -0.06 -0.08 -0.04 1.68 1.44 3h6zA1 LYS 971 HE2 -0.03 0.15 -0.18 -0.04 2.99 2.90 3h6zA1 LYS 971 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.79 3h6zA1 LEU 972 H 0.04 0.08 0.26 -0.55 8.37 8.20 3h6zA1 LEU 972 HA 0.12 0.35 1.01 -0.75 4.35 5.08 3h6zA1 LEU 972 HB2 0.14 -0.04 -0.01 -0.04 1.64 1.69 3h6zA1 LEU 972 HB3 0.07 0.01 0.19 -0.04 1.64 1.88 3h6zA1 LEU 972 HG -0.06 0.02 -0.46 -0.04 1.64 1.09 3h6zA1 LEU 972 HD13 0.12 0.04 -0.17 -0.04 0.93 0.88 3h6zA1 LEU 972 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 3h6zA1 GLU 973 H 0.03 0.70 0.32 -0.55 8.60 9.11 3h6zA1 GLU 973 HA -0.02 0.06 0.70 -0.75 4.29 4.28 3h6zA1 GLU 973 HB2 -0.01 -0.08 0.05 -0.04 2.09 2.02 3h6zA1 GLU 973 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 3h6zA1 GLU 973 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 3h6zA1 GLU 973 HG3 -0.03 -0.03 -0.07 -0.04 2.34 2.17 3h6zA1 GLY 974 H -0.13 0.12 0.15 -0.55 8.43 8.02 3h6zA1 GLY 974 HA2 -0.89 0.07 0.78 -0.51 4.01 3.46 3h6zA1 GLY 974 HA3 -0.90 0.03 0.34 -0.51 4.01 2.97 3h6zA1 PRO 975 HA -0.28 0.28 0.50 -0.51 4.44 4.42 3h6zA1 PRO 975 HB2 -0.20 0.06 -0.10 -0.04 2.28 2.00 3h6zA1 PRO 975 HB3 -0.17 0.08 -0.09 -0.04 2.02 1.80 3h6zA1 PRO 975 HG2 -0.15 -0.01 0.03 -0.04 2.03 1.86 3h6zA1 PRO 975 HG3 -0.14 -0.00 0.01 -0.04 2.03 1.86 3h6zA1 PRO 975 HD2 -0.76 0.01 0.20 -0.04 3.68 3.09 3h6zA1 PRO 975 HD3 -0.42 0.09 0.13 -0.04 3.65 3.41 3h6zA1 PRO 976 HA -0.27 0.01 0.48 -0.51 4.44 4.15 3h6zA1 PRO 976 HB2 -0.62 -0.04 -0.02 -0.04 2.28 1.55 3h6zA1 PRO 976 HB3 -0.80 0.00 0.08 -0.04 2.02 1.26 3h6zA1 PRO 976 HG2 -0.95 0.10 0.13 -0.04 2.03 1.27 3h6zA1 PRO 976 HG3 -2.95 -0.04 0.04 -0.04 2.03 -0.96 3h6zA1 PRO 976 HD2 -0.77 0.11 0.15 -0.04 3.68 3.13 3h6zA1 PRO 976 HD3 -1.29 0.12 0.09 -0.04 3.65 2.53 3h6zA1 ARG 977 H -0.16 0.10 0.07 -0.55 8.46 7.91 3h6zA1 ARG 977 HA -0.15 0.19 0.38 -0.75 4.34 4.00 3h6zA1 ARG 977 HB2 -0.07 -0.02 0.04 -0.04 1.90 1.80 3h6zA1 ARG 977 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.73 3h6zA1 ARG 977 HG2 -0.14 0.30 -0.56 -0.04 1.67 1.22 3h6zA1 ARG 977 HG3 -0.11 0.07 -0.35 -0.04 1.67 1.25 3h6zA1 ARG 977 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.03 3h6zA1 ARG 977 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.03