============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. HIS 2 0.900 77.473 100.136 21.629 -99.200 -91.000 TYR 11 0.840 78.776 85.288 23.629 -99.200 -91.000 TYR 12 0.840 86.583 83.027 18.260 -99.200 -91.000 PHE 14 1.000 83.153 79.486 14.471 -99.200 -91.000 TRP 15 1.040 76.146 85.027 10.257 -99.200 -91.000 TRP6 15 1.020 76.405 85.366 12.589 -99.200 -91.000 HIS 19 0.900 72.386 81.282 -2.665 -99.200 -91.000 PHE 40 1.000 80.469 72.076 1.113 -99.200 -91.000 TRP 48 1.040 88.638 74.877 -0.220 -99.200 -91.000 TRP6 48 1.020 89.680 73.482 1.383 -99.200 -91.000 TYR 64 0.840 80.224 68.361 -7.880 -99.200 -91.000 HIS 70 0.900 70.594 75.543 3.129 -99.200 -91.000 HIS 71 0.900 70.733 73.702 8.226 -99.200 -91.000 HIS 73 0.900 74.285 72.852 13.900 -99.200 -91.000 TYR 81 0.840 78.106 75.280 21.732 -99.200 -91.000 TYR 85 0.840 87.249 67.394 14.513 -99.200 -91.000 PHE 87 1.000 81.773 67.364 12.244 -99.200 -91.000 HIS 111 0.900 81.860 63.848 -3.090 -99.200 -91.000 HIS 119 0.900 67.364 72.218 4.624 -99.200 -91.000 TYR 131 0.840 76.524 57.346 15.565 -99.200 -91.000 PHE 133 1.000 72.644 61.673 14.816 -99.200 -91.000 PHE 138 1.000 65.439 68.732 -2.989 -99.200 -91.000 PHE 149 1.000 63.679 58.563 -15.580 -99.200 -91.000 TYR 155 0.840 60.290 54.768 -0.886 -99.200 -91.000 PHE 158 1.000 68.975 60.805 10.858 -99.200 -91.000 TRP 170 1.040 74.395 54.114 11.749 -99.200 -91.000 TRP6 170 1.020 72.681 55.694 12.103 -99.200 -91.000 TYR 185 0.840 71.312 68.821 25.619 -99.200 -91.000 TYR 189 0.840 64.848 58.096 22.108 -99.200 -91.000 TYR 195 0.840 59.758 69.884 2.399 -99.200 -91.000 TRP 213 1.040 56.763 62.013 8.963 -99.200 -91.000 TRP6 213 1.020 55.431 60.896 7.367 -99.200 -91.000 PHE 217 1.000 65.628 59.230 11.814 -99.200 -91.000 PHE 231 1.000 75.015 45.857 7.252 -99.200 -91.000 PHE 250 1.000 66.063 49.383 12.733 -99.200 -91.000 TYR 253 0.840 57.900 57.562 9.964 -99.200 -91.000 HIS 261 0.900 62.453 75.218 7.445 -99.200 -91.000 TYR 271 0.840 59.809 70.386 27.144 -99.200 -91.000 PHE 272 1.000 64.349 65.434 20.055 -99.200 -91.000 PHE 294 1.000 61.441 55.023 19.119 -99.200 -91.000 HIS 316 0.900 64.774 77.224 11.197 -99.200 -91.000 PHE 319 1.000 64.706 75.849 22.886 -99.200 -91.000 TYR 326 0.840 63.938 84.387 23.409 -99.200 -91.000 PHE 330 1.000 59.411 83.825 5.022 -99.200 -91.000 TRP 338 1.040 57.363 80.273 22.233 -99.200 -91.000 TRP6 338 1.020 57.028 78.000 22.781 -99.200 -91.000 HIS 346 0.900 46.422 78.214 25.882 -99.200 -91.000 TYR 347 0.840 48.445 70.096 23.975 -99.200 -91.000 TYR 354 0.840 50.506 80.201 24.288 -99.200 -91.000 TYR 363 0.840 61.799 95.103 5.900 -99.200 -91.000 HIS 367 0.900 68.256 78.139 9.963 -99.200 -91.000 HIS 369 0.900 72.773 79.867 17.507 -99.200 -91.000 TRP 382 1.040 75.184 89.167 22.892 -99.200 -91.000 TRP6 382 1.020 74.191 91.302 22.731 -99.200 -91.000 PHE 389 1.000 62.031 88.816 0.834 -99.200 -91.000 PHE 394 1.000 71.418 96.516 5.974 -99.200 -91.000 HIS 401 0.900 67.032 94.914 -2.633 -99.200 -91.000 HIS 419 0.900 75.138 95.542 13.726 -99.200 -91.000 TYR 424 0.840 77.381 88.060 -2.090 -99.200 -91.000 HIS 428 0.900 69.814 79.040 4.146 -99.200 -91.000 TYR 444 0.840 99.162 75.964 9.043 -99.200 -91.000 TYR 450 0.840 95.549 73.086 4.702 -99.200 -91.000 PHE 451 1.000 102.494 71.637 6.382 -99.200 -91.000 TYR 481 0.840 109.608 69.611 -3.819 -99.200 -91.000 TYR 489 0.840 108.014 83.657 -4.206 -99.200 -91.000 PHE 494 1.000 109.623 77.632 -12.373 -99.200 -91.000 TYR 505 0.840 105.132 69.946 -4.064 -99.200 -91.000 HIS 517 0.900 106.270 85.457 2.546 -99.200 -91.000 PHE 519 1.000 103.914 80.361 -7.222 -99.200 -91.000 HIS 524 0.900 100.866 79.712 -16.936 -99.200 -91.000 PHE 540 1.000 101.811 76.418 -13.054 -99.200 -91.000 TYR 548 0.840 103.561 82.302 -19.796 -99.200 -91.000 TRP 549 1.040 107.914 88.819 -15.151 -99.200 -91.000 TRP6 549 1.020 109.658 89.602 -13.756 -99.200 -91.000 TYR 550 0.840 108.369 82.577 -9.551 -99.200 -91.000 TYR 551 0.840 101.621 88.506 -8.479 -99.200 -91.000 TRP 554 1.040 98.174 86.720 2.300 -99.200 -91.000 TRP6 554 1.020 96.951 85.015 1.212 -99.200 -91.000 PHE 555 1.000 102.313 95.502 0.575 -99.200 -91.000 HIS 557 0.900 110.634 93.223 3.786 -99.200 -91.000 HIS 560 0.900 103.342 92.197 -1.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qniA1 ALA 10 HA 0.01 -0.09 0.11 -0.75 4.34 3.61 1qniA1 ALA 10 HB3 -0.20 -0.00 0.00 -0.04 1.41 1.17 1qniA1 HIS 11 H -0.09 0.26 0.08 -0.55 8.41 8.11 1qniA1 HIS 11 HA -0.02 0.19 0.90 -0.75 4.63 4.95 1qniA1 HIS 11 HB2 0.02 -0.04 -0.01 -0.04 3.26 3.20 1qniA1 HIS 11 HB3 0.01 0.00 -0.04 -0.04 3.20 3.12 1qniA1 HIS 11 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1qniA1 HIS 11 HE1 0.06 0.05 -0.06 -0.04 7.75 7.75 1qniA1 VAL 12 H 0.04 0.26 0.02 -0.55 8.24 8.01 1qniA1 VAL 12 HA 0.02 0.16 0.85 -0.75 4.13 4.41 1qniA1 VAL 12 HB -0.04 -0.02 0.02 -0.04 2.12 2.03 1qniA1 VAL 12 HG13 -0.03 0.01 -0.40 -0.04 0.97 0.51 1qniA1 VAL 12 HG23 -0.04 -0.01 -0.35 -0.04 0.95 0.50 1qniA1 ALA 13 H 0.02 0.13 0.01 -0.55 8.40 8.02 1qniA1 ALA 13 HA 0.00 0.15 0.57 -0.75 4.34 4.31 1qniA1 ALA 13 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1qniA1 PRO 14 HA -0.02 0.03 0.43 -0.51 4.44 4.37 1qniA1 PRO 14 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1qniA1 PRO 14 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 1qniA1 PRO 14 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1qniA1 PRO 14 HG3 -0.02 0.07 0.11 -0.04 2.03 2.14 1qniA1 PRO 14 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1qniA1 PRO 14 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 1qniA1 GLY 15 H -0.02 0.15 0.17 -0.55 8.43 8.18 1qniA1 GLY 15 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 1qniA1 GLY 15 HA3 -0.01 0.14 0.73 -0.51 4.01 4.36 1qniA1 GLU 16 H -0.01 0.59 -0.29 -0.55 8.60 8.34 1qniA1 GLU 16 HA -0.01 0.10 0.66 -0.75 4.29 4.29 1qniA1 GLU 16 HB2 -0.00 -0.00 0.00 -0.04 2.09 2.04 1qniA1 GLU 16 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 1qniA1 GLU 16 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1qniA1 GLU 16 HG3 0.00 0.08 -0.15 -0.04 2.34 2.24 1qniA1 LEU 17 H -0.02 0.16 0.16 -0.55 8.37 8.13 1qniA1 LEU 17 HA -0.05 0.17 0.97 -0.75 4.35 4.68 1qniA1 LEU 17 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1qniA1 LEU 17 HB3 -0.07 0.02 0.06 -0.04 1.64 1.62 1qniA1 LEU 17 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 1qniA1 LEU 17 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 1qniA1 LEU 17 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.74 1qniA1 ASP 18 H -0.10 0.08 0.09 -0.55 8.40 7.91 1qniA1 ASP 18 HA -0.04 0.06 0.37 -0.75 4.63 4.26 1qniA1 ASP 18 HB2 -0.18 0.02 0.06 -0.04 2.71 2.57 1qniA1 ASP 18 HB3 -0.09 0.20 0.18 -0.04 2.70 2.95 1qniA1 GLU 19 H 0.06 0.37 0.41 -0.55 8.60 8.90 1qniA1 GLU 19 HA -0.05 0.19 0.90 -0.75 4.29 4.58 1qniA1 GLU 19 HB2 0.23 0.01 0.15 -0.04 2.09 2.45 1qniA1 GLU 19 HB3 -0.18 -0.08 0.04 -0.04 1.99 1.73 1qniA1 GLU 19 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.34 1qniA1 GLU 19 HG3 0.05 0.08 -0.05 -0.04 2.34 2.37 1qniA1 TYR 20 H 0.20 0.39 0.28 -0.55 8.29 8.62 1qniA1 TYR 20 HA 0.13 0.22 1.08 -0.75 4.56 5.24 1qniA1 TYR 20 HB2 0.07 -0.08 -0.06 -0.04 3.06 2.95 1qniA1 TYR 20 HB3 0.16 0.06 -0.04 -0.04 2.98 3.12 1qniA1 TYR 20 HD2 0.20 -0.02 -0.28 -0.04 7.15 7.00 1qniA1 TYR 20 HE2 0.29 0.03 -0.10 -0.04 6.85 7.02 1qniA1 TYR 21 H 0.39 0.62 0.25 -0.55 8.29 9.00 1qniA1 TYR 21 HA -0.11 0.17 0.77 -0.75 4.56 4.63 1qniA1 TYR 21 HB2 0.00 -0.04 0.06 -0.04 3.06 3.05 1qniA1 TYR 21 HB3 -0.60 0.02 -0.09 -0.04 2.98 2.26 1qniA1 TYR 21 HD2 -0.07 -0.00 -0.14 -0.04 7.15 6.89 1qniA1 TYR 21 HE2 0.01 0.08 -0.02 -0.04 6.85 6.88 1qniA1 GLY 22 H -0.17 0.88 0.34 -0.55 8.43 8.93 1qniA1 GLY 22 HA2 0.18 0.21 1.00 -0.51 4.01 4.89 1qniA1 GLY 22 HA3 0.32 -0.02 0.19 -0.51 4.01 4.00 1qniA1 PHE 23 H 0.17 0.63 0.20 -0.55 8.34 8.78 1qniA1 PHE 23 HA 0.16 0.28 0.96 -0.75 4.62 5.27 1qniA1 PHE 23 HB2 -0.04 -0.04 0.15 -0.04 3.15 3.17 1qniA1 PHE 23 HB3 -0.02 0.01 -0.06 -0.04 3.06 2.95 1qniA1 PHE 23 HD2 0.01 0.04 -0.18 -0.04 7.28 7.11 1qniA1 PHE 23 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.14 1qniA1 PHE 23 HZ -0.20 0.06 -0.15 -0.04 7.32 6.98 1qniA1 TRP 24 H 0.44 0.96 0.29 -0.55 7.97 9.11 1qniA1 TRP 24 HA -0.04 0.07 0.76 -0.75 4.62 4.66 1qniA1 TRP 24 HB2 -0.03 0.05 0.07 -0.04 3.23 3.28 1qniA1 TRP 24 HB3 -0.02 0.14 -0.11 -0.04 3.23 3.20 1qniA1 TRP 24 HD1 -0.02 0.09 -0.11 -0.04 7.22 7.13 1qniA1 TRP 24 HE1 -0.02 0.02 -0.17 -0.04 10.20 9.99 1qniA1 TRP 24 HE3 -0.09 -0.09 -0.62 -0.04 7.59 6.75 1qniA1 TRP 24 HZ2 -0.03 0.02 -0.23 -0.04 7.44 7.16 1qniA1 TRP 24 HZ3 -0.10 -0.09 -0.23 -0.04 7.13 6.66 1qniA1 TRP 24 HH2 -0.09 -0.04 -0.24 -0.04 7.19 6.78 1qniA1 SER 25 H -0.10 0.44 0.33 -0.55 8.46 8.58 1qniA1 SER 25 HA 0.05 0.03 0.56 -0.75 4.49 4.37 1qniA1 SER 25 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 1qniA1 SER 25 HB3 -0.08 0.05 -0.03 -0.04 3.93 3.84 1qniA1 GLY 26 H 0.09 0.20 0.22 -0.55 8.43 8.40 1qniA1 GLY 26 HA2 0.11 0.20 0.72 -0.51 4.01 4.53 1qniA1 GLY 26 HA3 0.09 -0.05 0.29 -0.51 4.01 3.83 1qniA1 GLY 27 H 0.13 0.19 0.14 -0.55 8.43 8.34 1qniA1 GLY 27 HA2 0.18 0.02 0.37 -0.51 4.01 4.07 1qniA1 GLY 27 HA3 0.18 0.53 0.60 -0.51 4.01 4.80 1qniA1 HIS 28 H 0.55 0.23 0.18 -0.55 8.41 8.83 1qniA1 HIS 28 HA 0.10 0.11 0.76 -0.75 4.63 4.85 1qniA1 HIS 28 HB2 0.07 0.03 0.21 -0.04 3.26 3.53 1qniA1 HIS 28 HB3 0.09 -0.06 0.13 -0.04 3.20 3.32 1qniA1 HIS 28 HD2 0.03 -0.00 -0.01 -0.04 6.97 6.94 1qniA1 HIS 28 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 1qniA1 GLN 29 H -0.02 0.51 -0.58 -0.55 8.47 7.83 1qniA1 GLN 29 HA 0.03 0.06 0.57 -0.75 4.36 4.27 1qniA1 GLN 29 HB2 -0.04 0.10 0.10 -0.04 2.15 2.28 1qniA1 GLN 29 HB3 0.07 0.02 0.03 -0.04 2.02 2.09 1qniA1 GLN 29 HG2 0.20 -0.00 0.06 -0.04 2.40 2.62 1qniA1 GLN 29 HG3 0.29 -0.00 -0.05 -0.04 2.39 2.58 1qniA1 GLN 29 HE21 0.07 -0.08 -0.08 -0.04 6.97 6.84 1qniA1 GLN 29 HE22 0.09 0.05 0.00 -0.04 7.69 7.79 1qniA1 GLY 30 H 0.12 0.38 -0.33 -0.55 8.43 8.05 1qniA1 GLY 30 HA2 0.24 -0.06 0.11 -0.51 4.01 3.79 1qniA1 GLY 30 HA3 0.18 0.14 0.39 -0.51 4.01 4.22 1qniA1 GLU 31 H 0.08 0.16 -0.30 -0.55 8.60 8.00 1qniA1 GLU 31 HA -0.05 0.05 0.81 -0.75 4.29 4.35 1qniA1 GLU 31 HB2 -0.03 0.06 -0.18 -0.04 2.09 1.91 1qniA1 GLU 31 HB3 0.03 -0.02 -0.12 -0.04 1.99 1.84 1qniA1 GLU 31 HG2 0.06 -0.04 -0.35 -0.04 2.34 1.96 1qniA1 GLU 31 HG3 0.02 0.12 -0.47 -0.04 2.34 1.97 1qniA1 VAL 32 H -0.05 0.60 0.22 -0.55 8.24 8.46 1qniA1 VAL 32 HA 0.06 0.23 0.86 -0.75 4.13 4.53 1qniA1 VAL 32 HB -0.05 0.00 0.01 -0.04 2.12 2.04 1qniA1 VAL 32 HG13 0.11 0.01 -0.29 -0.04 0.97 0.76 1qniA1 VAL 32 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 1qniA1 ARG 33 H 0.16 0.78 0.16 -0.55 8.46 9.01 1qniA1 ARG 33 HA 0.04 0.20 1.13 -0.75 4.34 4.95 1qniA1 ARG 33 HB2 0.13 -0.01 0.00 -0.04 1.90 1.98 1qniA1 ARG 33 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.67 1qniA1 ARG 33 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.48 1qniA1 ARG 33 HG3 0.07 -0.12 -0.57 -0.04 1.67 1.00 1qniA1 ARG 33 HD2 0.13 0.08 -0.20 -0.04 3.22 3.19 1qniA1 ARG 33 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.05 1qniA1 VAL 34 H 0.01 0.80 0.33 -0.55 8.24 8.83 1qniA1 VAL 34 HA -0.09 0.31 1.02 -0.75 4.13 4.62 1qniA1 VAL 34 HB 0.00 -0.12 0.14 -0.04 2.12 2.11 1qniA1 VAL 34 HG13 -0.16 0.00 -0.13 -0.04 0.97 0.65 1qniA1 VAL 34 HG23 0.18 0.02 -0.18 -0.04 0.95 0.94 1qniA1 LEU 35 H -0.17 0.82 0.42 -0.55 8.37 8.89 1qniA1 LEU 35 HA -0.24 0.11 1.18 -0.75 4.35 4.65 1qniA1 LEU 35 HB2 -0.58 -0.12 -0.14 -0.04 1.64 0.76 1qniA1 LEU 35 HB3 -0.48 0.17 -0.17 -0.04 1.64 1.12 1qniA1 LEU 35 HG -0.71 -0.01 -0.23 -0.04 1.64 0.66 1qniA1 LEU 35 HD13 -1.51 0.03 -0.22 -0.04 0.93 -0.81 1qniA1 LEU 35 HD23 -0.34 -0.01 -0.44 -0.04 0.89 0.06 1qniA1 GLY 36 H -0.24 0.54 0.26 -0.55 8.43 8.44 1qniA1 GLY 36 HA2 -0.23 0.26 0.98 -0.51 4.01 4.51 1qniA1 GLY 36 HA3 -0.21 -0.01 0.35 -0.51 4.01 3.64 1qniA1 VAL 37 H -0.09 0.76 0.32 -0.55 8.24 8.68 1qniA1 VAL 37 HA -0.26 0.08 0.79 -0.75 4.13 3.98 1qniA1 VAL 37 HB 0.01 -0.05 -0.04 -0.04 2.12 1.99 1qniA1 VAL 37 HG13 -0.49 0.02 -0.12 -0.04 0.97 0.33 1qniA1 VAL 37 HG23 -0.03 0.03 -0.38 -0.04 0.95 0.53 1qniA1 PRO 38 HA -0.52 0.03 0.28 -0.51 4.44 3.72 1qniA1 PRO 38 HB2 -0.54 0.18 0.02 -0.04 2.28 1.90 1qniA1 PRO 38 HB3 -1.05 -0.03 0.02 -0.04 2.02 0.92 1qniA1 PRO 38 HG2 -0.11 0.10 -0.33 -0.04 2.03 1.65 1qniA1 PRO 38 HG3 0.10 0.14 -0.05 -0.04 2.03 2.18 1qniA1 PRO 38 HD2 -0.00 0.08 0.31 -0.04 3.68 4.03 1qniA1 PRO 38 HD3 0.14 0.06 0.14 -0.04 3.65 3.95 1qniA1 SER 39 H -0.19 0.04 -0.27 -0.55 8.46 7.50 1qniA1 SER 39 HA -0.20 0.16 0.36 -0.75 4.49 4.05 1qniA1 SER 39 HB2 -0.13 0.09 0.04 -0.04 3.95 3.91 1qniA1 SER 39 HB3 -0.12 -0.01 -0.02 -0.04 3.93 3.73 1qniA1 MET 40 H -0.29 0.24 -0.11 -0.55 8.47 7.76 1qniA1 MET 40 HA -0.38 -0.01 0.22 -0.75 4.52 3.60 1qniA1 MET 40 HB2 -0.57 0.29 0.12 -0.04 2.15 1.95 1qniA1 MET 40 HB3 -0.27 -0.04 0.14 -0.04 2.03 1.82 1qniA1 MET 40 HG2 -0.49 0.28 -0.39 -0.04 2.63 1.98 1qniA1 MET 40 HG3 -0.30 -0.05 -0.12 -0.04 2.56 2.05 1qniA1 MET 40 HE3 0.07 -0.00 -0.15 -0.04 2.10 1.98 1qniA1 ARG 41 H -0.23 -0.04 -0.20 -0.55 8.46 7.43 1qniA1 ARG 41 HA -0.18 0.21 0.64 -0.75 4.34 4.27 1qniA1 ARG 41 HB2 -0.15 -0.12 -0.03 -0.04 1.90 1.57 1qniA1 ARG 41 HB3 -0.12 0.06 -0.03 -0.04 1.80 1.67 1qniA1 ARG 41 HG2 -0.11 0.07 -0.06 -0.04 1.67 1.53 1qniA1 ARG 41 HG3 -0.15 0.05 -0.24 -0.04 1.67 1.29 1qniA1 ARG 41 HD2 -0.08 0.02 -0.04 -0.04 3.22 3.07 1qniA1 ARG 41 HD3 -0.08 0.05 -0.03 -0.04 3.22 3.13 1qniA1 GLU 42 H -0.15 0.20 0.12 -0.55 8.60 8.22 1qniA1 GLU 42 HA -0.20 0.11 0.74 -0.75 4.29 4.18 1qniA1 GLU 42 HB2 -0.17 0.05 0.02 -0.04 2.09 1.95 1qniA1 GLU 42 HB3 -0.11 -0.00 0.13 -0.04 1.99 1.97 1qniA1 GLU 42 HG2 -0.08 -0.02 -0.31 -0.04 2.34 1.88 1qniA1 GLU 42 HG3 -0.13 -0.00 -0.12 -0.04 2.34 2.05 1qniA1 LEU 43 H -0.13 0.52 0.44 -0.55 8.37 8.66 1qniA1 LEU 43 HA -0.07 0.10 0.59 -0.75 4.35 4.22 1qniA1 LEU 43 HB2 -0.07 0.05 -0.03 -0.04 1.64 1.54 1qniA1 LEU 43 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1qniA1 LEU 43 HG -0.16 -0.03 -0.09 -0.04 1.64 1.32 1qniA1 LEU 43 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.52 1qniA1 LEU 43 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 1qniA1 MET 44 H -0.04 0.42 0.22 -0.55 8.47 8.52 1qniA1 MET 44 HA 0.01 0.11 0.57 -0.75 4.52 4.46 1qniA1 MET 44 HB2 0.03 0.16 -0.30 -0.04 2.15 2.00 1qniA1 MET 44 HB3 0.04 -0.09 -0.12 -0.04 2.03 1.82 1qniA1 MET 44 HG2 0.05 0.04 -0.08 -0.04 2.63 2.59 1qniA1 MET 44 HG3 0.04 -0.01 -0.30 -0.04 2.56 2.24 1qniA1 MET 44 HE3 0.07 0.05 0.08 -0.04 2.10 2.26 1qniA1 ARG 45 H 0.03 0.24 0.15 -0.55 8.46 8.33 1qniA1 ARG 45 HA 0.01 0.21 1.05 -0.75 4.34 4.85 1qniA1 ARG 45 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1qniA1 ARG 45 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.65 1qniA1 ARG 45 HG2 -0.00 0.05 -0.11 -0.04 1.67 1.56 1qniA1 ARG 45 HG3 -0.01 -0.03 -0.24 -0.04 1.67 1.35 1qniA1 ARG 45 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1qniA1 ARG 45 HD3 -0.00 -0.00 -0.10 -0.04 3.22 3.08 1qniA1 ILE 46 H -0.02 0.79 0.23 -0.55 8.25 8.70 1qniA1 ILE 46 HA -0.10 0.27 0.89 -0.75 4.18 4.49 1qniA1 ILE 46 HB -0.09 -0.10 0.08 -0.04 1.89 1.74 1qniA1 ILE 46 HG12 -0.04 0.30 -0.16 -0.04 1.49 1.54 1qniA1 ILE 46 HG13 0.02 -0.07 -0.29 -0.04 1.21 0.82 1qniA1 ILE 46 HG23 -0.27 0.04 -0.31 -0.04 0.93 0.35 1qniA1 ILE 46 HD13 0.02 -0.03 -0.25 -0.04 0.88 0.57 1qniA1 PRO 47 HA -0.18 -0.05 0.46 -0.51 4.44 4.15 1qniA1 PRO 47 HB2 -0.33 0.13 -0.08 -0.04 2.28 1.96 1qniA1 PRO 47 HB3 -0.00 -0.04 0.00 -0.04 2.02 1.94 1qniA1 PRO 47 HG2 -0.39 0.05 0.15 -0.04 2.03 1.79 1qniA1 PRO 47 HG3 0.10 -0.08 0.11 -0.04 2.03 2.11 1qniA1 PRO 47 HD2 -0.12 0.20 0.32 -0.04 3.68 4.04 1qniA1 PRO 47 HD3 -0.03 0.15 0.01 -0.04 3.65 3.74 1qniA1 VAL 48 H -0.22 -0.02 0.09 -0.55 8.24 7.53 1qniA1 VAL 48 HA -0.69 0.21 0.93 -0.75 4.13 3.82 1qniA1 VAL 48 HB -0.49 0.11 0.16 -0.04 2.12 1.85 1qniA1 VAL 48 HG13 -1.07 -0.01 -0.18 -0.04 0.97 -0.33 1qniA1 VAL 48 HG23 -0.33 0.01 -0.25 -0.04 0.95 0.34 1qniA1 PHE 49 H -0.03 0.38 0.16 -0.55 8.34 8.30 1qniA1 PHE 49 HA 0.21 0.30 0.81 -0.75 4.62 5.18 1qniA1 PHE 49 HB2 0.07 -0.10 -0.06 -0.04 3.15 3.02 1qniA1 PHE 49 HB3 0.08 0.13 -0.05 -0.04 3.06 3.18 1qniA1 PHE 49 HD2 0.06 0.08 -0.09 -0.04 7.28 7.28 1qniA1 PHE 49 HE2 -0.00 0.08 -0.30 -0.04 7.38 7.12 1qniA1 PHE 49 HZ -0.01 -0.02 -0.36 -0.04 7.32 6.88 1qniA1 ASN 50 H 0.15 -0.20 -0.15 -0.55 8.53 7.79 1qniA1 ASN 50 HA 0.20 0.30 0.53 -0.75 4.76 5.04 1qniA1 ASN 50 HB2 0.13 0.02 0.08 -0.04 2.88 3.07 1qniA1 ASN 50 HB3 0.14 0.21 0.12 -0.04 2.79 3.21 1qniA1 ASN 50 HD21 0.05 -0.09 -0.20 -0.04 7.03 6.75 1qniA1 ASN 50 HD22 0.09 0.09 -0.22 -0.04 7.74 7.66 1qniA1 VAL 51 H 0.16 0.23 0.07 -0.55 8.24 8.14 1qniA1 VAL 51 HA 0.27 0.37 0.92 -0.75 4.13 4.93 1qniA1 VAL 51 HB 0.12 -0.04 0.15 -0.04 2.12 2.31 1qniA1 VAL 51 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.74 1qniA1 VAL 51 HG23 0.14 0.02 -0.13 -0.04 0.95 0.93 1qniA1 ASP 52 H 0.29 0.36 0.06 -0.55 8.40 8.56 1qniA1 ASP 52 HA 0.12 0.09 0.62 -0.75 4.63 4.71 1qniA1 ASP 52 HB2 0.15 0.08 0.03 -0.04 2.71 2.94 1qniA1 ASP 52 HB3 0.26 -0.13 0.21 -0.04 2.70 3.00 1qniA1 SER 53 H 0.08 0.24 0.18 -0.55 8.46 8.41 1qniA1 SER 53 HA 0.08 0.14 0.28 -0.75 4.49 4.23 1qniA1 SER 53 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 1qniA1 SER 53 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1qniA1 ALA 54 H 0.09 -0.06 -0.44 -0.55 8.40 7.44 1qniA1 ALA 54 HA -0.01 0.24 0.65 -0.75 4.34 4.46 1qniA1 ALA 54 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 1qniA1 THR 55 H 0.27 0.06 0.02 -0.55 8.28 8.08 1qniA1 THR 55 HA 0.55 0.12 0.40 -0.75 4.39 4.71 1qniA1 THR 55 HB 0.30 0.05 0.15 -0.04 4.32 4.77 1qniA1 THR 55 HG23 0.37 0.02 0.07 -0.04 1.22 1.64 1qniA1 GLY 56 H 0.22 0.23 -0.46 -0.55 8.43 7.88 1qniA1 GLY 56 HA2 0.14 0.15 0.19 -0.51 4.01 3.98 1qniA1 GLY 56 HA3 0.15 0.22 0.64 -0.51 4.01 4.51 1qniA1 TRP 57 H 0.37 -0.01 -0.11 -0.55 7.97 7.68 1qniA1 TRP 57 HA 0.09 0.00 0.50 -0.75 4.62 4.46 1qniA1 TRP 57 HB2 0.10 0.03 0.10 -0.04 3.23 3.41 1qniA1 TRP 57 HB3 0.08 -0.16 0.14 -0.04 3.23 3.24 1qniA1 TRP 57 HD1 0.05 0.20 -0.32 -0.04 7.22 7.11 1qniA1 TRP 57 HE1 -0.00 0.38 -0.14 -0.04 10.20 10.39 1qniA1 TRP 57 HE3 0.15 -0.06 0.04 -0.04 7.59 7.69 1qniA1 TRP 57 HZ2 -0.04 0.05 -0.08 -0.04 7.44 7.34 1qniA1 TRP 57 HZ3 0.09 0.03 0.04 -0.04 7.13 7.25 1qniA1 TRP 57 HH2 -0.02 0.13 -0.08 -0.04 7.19 7.18 1qniA1 GLY 58 H -0.58 0.06 0.22 -0.55 8.43 7.59 1qniA1 GLY 58 HA2 -0.26 0.06 0.27 -0.51 4.01 3.57 1qniA1 GLY 58 HA3 -0.01 0.19 0.72 -0.51 4.01 4.40 1qniA1 ILE 59 H -0.04 0.46 -0.16 -0.55 8.25 7.96 1qniA1 ILE 59 HA -0.02 0.20 0.91 -0.75 4.18 4.52 1qniA1 ILE 59 HB 0.04 0.08 0.17 -0.04 1.89 2.14 1qniA1 ILE 59 HG12 0.04 0.06 -0.13 -0.04 1.49 1.41 1qniA1 ILE 59 HG13 0.06 -0.07 -0.42 -0.04 1.21 0.74 1qniA1 ILE 59 HG23 0.04 -0.04 0.05 -0.04 0.93 0.94 1qniA1 ILE 59 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1qniA1 THR 60 H -0.06 0.42 0.37 -0.55 8.28 8.46 1qniA1 THR 60 HA -0.07 0.16 0.68 -0.75 4.39 4.41 1qniA1 THR 60 HB -0.11 0.00 0.34 -0.04 4.32 4.51 1qniA1 THR 60 HG23 0.01 0.08 0.21 -0.04 1.22 1.48 1qniA1 ASN 61 H -0.15 0.41 0.25 -0.55 8.53 8.49 1qniA1 ASN 61 HA -0.12 0.18 0.49 -0.75 4.76 4.56 1qniA1 ASN 61 HB2 -0.17 -0.06 0.04 -0.04 2.88 2.65 1qniA1 ASN 61 HB3 -0.10 0.04 -0.03 -0.04 2.79 2.65 1qniA1 ASN 61 HD21 -0.11 0.04 -0.03 -0.04 7.03 6.88 1qniA1 ASN 61 HD22 -0.09 0.04 -0.02 -0.04 7.74 7.63 1qniA1 GLU 62 H -0.14 0.09 0.03 -0.55 8.60 8.03 1qniA1 GLU 62 HA -0.05 0.09 0.45 -0.75 4.29 4.03 1qniA1 GLU 62 HB2 -0.18 -0.07 0.20 -0.04 2.09 2.01 1qniA1 GLU 62 HB3 -0.04 0.16 0.15 -0.04 1.99 2.22 1qniA1 GLU 62 HG2 -0.23 0.27 0.28 -0.04 2.34 2.62 1qniA1 GLU 62 HG3 -0.06 -0.09 0.13 -0.04 2.34 2.28 1qniA1 SER 63 H -0.23 0.03 -0.20 -0.55 8.46 7.52 1qniA1 SER 63 HA -0.70 0.15 0.46 -0.75 4.49 3.64 1qniA1 SER 63 HB2 -2.34 0.10 0.06 -0.04 3.95 1.73 1qniA1 SER 63 HB3 -0.94 0.03 0.13 -0.04 3.93 3.12 1qniA1 LYS 64 H -0.26 0.51 -0.14 -0.55 8.42 7.98 1qniA1 LYS 64 HA -0.17 0.06 0.35 -0.75 4.32 3.80 1qniA1 LYS 64 HB2 -0.12 0.01 0.08 -0.04 1.87 1.80 1qniA1 LYS 64 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.64 1qniA1 LYS 64 HG2 -0.10 0.01 -0.02 -0.04 1.46 1.31 1qniA1 LYS 64 HG3 -0.15 -0.00 -0.23 -0.04 1.46 1.04 1qniA1 LYS 64 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.41 1qniA1 LYS 64 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.48 1qniA1 LYS 64 HE2 -0.04 0.04 0.05 -0.04 2.99 3.00 1qniA1 LYS 64 HE3 -0.05 0.09 0.04 -0.04 2.99 3.03 1qniA1 GLU 65 H -0.11 0.35 -0.51 -0.55 8.60 7.78 1qniA1 GLU 65 HA -0.03 0.04 0.46 -0.75 4.29 4.01 1qniA1 GLU 65 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 1qniA1 GLU 65 HB3 -0.02 0.14 0.13 -0.04 1.99 2.20 1qniA1 GLU 65 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 1qniA1 GLU 65 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1qniA1 ILE 66 H -0.08 0.30 -0.15 -0.55 8.25 7.77 1qniA1 ILE 66 HA 0.05 0.05 0.56 -0.75 4.18 4.08 1qniA1 ILE 66 HB 0.02 0.03 0.12 -0.04 1.89 2.03 1qniA1 ILE 66 HG12 0.10 -0.00 0.03 -0.04 1.49 1.57 1qniA1 ILE 66 HG13 0.05 0.21 0.14 -0.04 1.21 1.57 1qniA1 ILE 66 HG23 0.18 -0.01 -0.34 -0.04 0.93 0.73 1qniA1 ILE 66 HD13 0.28 -0.05 -0.01 -0.04 0.88 1.06 1qniA1 LEU 67 H -0.09 0.66 0.02 -0.55 8.37 8.42 1qniA1 LEU 67 HA 0.14 -0.07 0.30 -0.75 4.35 3.97 1qniA1 LEU 67 HB2 -0.05 0.00 0.14 -0.04 1.64 1.69 1qniA1 LEU 67 HB3 0.10 0.05 -0.02 -0.04 1.64 1.74 1qniA1 LEU 67 HG -0.01 -0.05 -0.03 -0.04 1.64 1.50 1qniA1 LEU 67 HD13 -0.22 -0.04 -0.16 -0.04 0.93 0.48 1qniA1 LEU 67 HD23 0.29 0.01 -0.00 -0.04 0.89 1.15 1qniA1 GLY 68 H 0.03 0.34 -0.38 -0.55 8.43 7.87 1qniA1 GLY 68 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1qniA1 GLY 68 HA3 0.12 -0.03 0.37 -0.51 4.01 3.96 1qniA1 GLY 69 H 0.06 0.00 0.18 -0.55 8.43 8.12 1qniA1 GLY 69 HA2 -0.33 -0.06 0.43 -0.51 4.01 3.54 1qniA1 GLY 69 HA3 0.08 0.19 0.54 -0.51 4.01 4.31 1qniA1 ASP 70 H -0.11 0.13 0.13 -0.55 8.40 8.00 1qniA1 ASP 70 HA -0.05 0.24 0.84 -0.75 4.63 4.90 1qniA1 ASP 70 HB2 -0.04 -0.01 0.21 -0.04 2.71 2.83 1qniA1 ASP 70 HB3 -0.05 0.01 0.06 -0.04 2.70 2.68 1qniA1 GLN 71 H -0.10 0.33 -0.26 -0.55 8.47 7.89 1qniA1 GLN 71 HA -0.14 0.07 0.59 -0.75 4.36 4.13 1qniA1 GLN 71 HB2 -0.14 0.07 -0.20 -0.04 2.15 1.83 1qniA1 GLN 71 HB3 -0.38 -0.04 -0.09 -0.04 2.02 1.46 1qniA1 GLN 71 HG2 -0.58 0.15 -0.24 -0.04 2.40 1.70 1qniA1 GLN 71 HG3 -0.19 -0.03 0.07 -0.04 2.39 2.20 1qniA1 GLN 71 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 1qniA1 GLN 71 HE22 -0.08 0.04 -0.01 -0.04 7.69 7.61 1qniA1 GLN 72 H -0.16 0.11 0.11 -0.55 8.47 7.98 1qniA1 GLN 72 HA -0.08 0.22 0.74 -0.75 4.36 4.48 1qniA1 GLN 72 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 1qniA1 GLN 72 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 1qniA1 GLN 72 HG2 0.03 -0.04 -0.34 -0.04 2.40 2.02 1qniA1 GLN 72 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 1qniA1 GLN 72 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1qniA1 GLN 72 HE22 0.01 0.13 -0.02 -0.04 7.69 7.77 1qniA1 TYR 73 H 0.13 0.31 0.14 -0.55 8.29 8.32 1qniA1 TYR 73 HA 0.07 0.09 0.91 -0.75 4.56 4.88 1qniA1 TYR 73 HB2 0.12 0.09 0.16 -0.04 3.06 3.39 1qniA1 TYR 73 HB3 0.09 0.00 0.06 -0.04 2.98 3.10 1qniA1 TYR 73 HD2 0.11 0.02 -0.01 -0.04 7.15 7.22 1qniA1 TYR 73 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.89 1qniA1 LEU 74 H 0.18 0.14 0.10 -0.55 8.37 8.24 1qniA1 LEU 74 HA 0.15 0.18 0.56 -0.75 4.35 4.48 1qniA1 LEU 74 HB2 0.11 -0.02 0.05 -0.04 1.64 1.74 1qniA1 LEU 74 HB3 0.11 -0.01 0.15 -0.04 1.64 1.84 1qniA1 LEU 74 HG 0.08 -0.00 -0.06 -0.04 1.64 1.62 1qniA1 LEU 74 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.94 1qniA1 LEU 74 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 1qniA1 ASN 75 H 0.21 0.01 -0.30 -0.55 8.53 7.91 1qniA1 ASN 75 HA 0.16 0.25 0.92 -0.75 4.76 5.33 1qniA1 ASN 75 HB2 0.12 0.05 0.09 -0.04 2.88 3.09 1qniA1 ASN 75 HB3 0.12 -0.01 -0.20 -0.04 2.79 2.66 1qniA1 ASN 75 HD21 0.06 -0.01 -0.13 -0.04 7.03 6.90 1qniA1 ASN 75 HD22 0.08 0.04 -0.09 -0.04 7.74 7.74 1qniA1 GLY 76 H 0.13 0.43 0.10 -0.55 8.43 8.55 1qniA1 GLY 76 HA2 -0.09 -0.02 0.48 -0.51 4.01 3.88 1qniA1 GLY 76 HA3 0.11 0.05 0.23 -0.51 4.01 3.89 1qniA1 ASP 77 H -0.14 0.04 0.07 -0.55 8.40 7.83 1qniA1 ASP 77 HA 0.18 0.32 0.50 -0.75 4.63 4.88 1qniA1 ASP 77 HB2 0.10 0.14 -0.17 -0.04 2.71 2.74 1qniA1 ASP 77 HB3 0.02 -0.31 0.18 -0.04 2.70 2.55 1qniA1 CYS 78 H 0.20 0.46 0.10 -0.55 8.50 8.71 1qniA1 CYS 78 HA 0.11 0.35 0.97 -0.75 4.58 5.26 1qniA1 CYS 78 HB2 0.17 -0.09 -0.01 -0.04 2.97 2.99 1qniA1 CYS 78 HB3 0.41 0.10 0.04 -0.04 2.97 3.48 1qniA1 HIS 79 H 0.01 0.12 0.25 -0.55 8.41 8.24 1qniA1 HIS 79 HA -0.24 0.15 1.09 -0.75 4.63 4.88 1qniA1 HIS 79 HB2 -0.97 0.09 0.14 -0.04 3.26 2.49 1qniA1 HIS 79 HB3 -1.02 -0.03 0.06 -0.04 3.20 2.17 1qniA1 HIS 79 HD2 -0.16 -0.20 -0.91 -0.04 6.97 5.65 1qniA1 HIS 79 HE1 -0.14 0.03 -0.05 -0.04 7.75 7.54 1qniA1 HIS 80 H -0.08 -0.02 0.23 -0.55 8.41 8.00 1qniA1 HIS 80 HA -0.14 0.31 1.29 -0.75 4.63 5.33 1qniA1 HIS 80 HB2 0.10 -0.01 0.31 -0.04 3.26 3.62 1qniA1 HIS 80 HB3 0.23 0.14 0.12 -0.04 3.20 3.65 1qniA1 HIS 80 HD2 -0.23 0.04 -0.03 -0.04 6.97 6.71 1qniA1 HIS 80 HE1 -0.89 0.01 -0.19 -0.04 7.75 6.63 1qniA1 PRO 81 HA -0.05 0.28 0.62 -0.51 4.44 4.79 1qniA1 PRO 81 HB2 -0.10 -0.02 -0.12 -0.04 2.28 2.00 1qniA1 PRO 81 HB3 -0.05 -0.02 -0.14 -0.04 2.02 1.77 1qniA1 PRO 81 HG2 -0.27 -0.07 0.01 -0.04 2.03 1.65 1qniA1 PRO 81 HG3 -0.13 0.16 -0.04 -0.04 2.03 1.97 1qniA1 PRO 81 HD2 -0.26 0.03 0.08 -0.04 3.68 3.48 1qniA1 PRO 81 HD3 -0.14 0.12 -0.00 -0.04 3.65 3.59 1qniA1 HIS 82 H 0.04 0.52 0.37 -0.55 8.41 8.79 1qniA1 HIS 82 HA -0.03 0.09 0.78 -0.75 4.63 4.71 1qniA1 HIS 82 HB2 0.07 0.02 0.03 -0.04 3.26 3.34 1qniA1 HIS 82 HB3 0.05 -0.05 0.04 -0.04 3.20 3.19 1qniA1 HIS 82 HD2 0.07 0.15 -0.25 -0.04 6.97 6.90 1qniA1 HIS 82 HE1 0.09 -0.06 0.12 -0.04 7.75 7.85 1qniA1 ILE 83 H -0.06 0.15 0.16 -0.55 8.25 7.95 1qniA1 ILE 83 HA -0.04 0.39 1.19 -0.75 4.18 4.95 1qniA1 ILE 83 HB -0.25 -0.01 0.00 -0.04 1.89 1.60 1qniA1 ILE 83 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 1qniA1 ILE 83 HG13 -0.13 0.18 0.10 -0.04 1.21 1.32 1qniA1 ILE 83 HG23 -0.59 -0.01 0.05 -0.04 0.93 0.34 1qniA1 ILE 83 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 1qniA1 SER 84 H 0.10 0.54 0.32 -0.55 8.46 8.87 1qniA1 SER 84 HA 0.15 0.06 0.41 -0.75 4.49 4.36 1qniA1 SER 84 HB2 0.15 0.09 0.13 -0.04 3.95 4.28 1qniA1 SER 84 HB3 0.37 0.08 0.14 -0.04 3.93 4.48 1qniA1 MET 85 H 0.08 0.16 0.29 -0.55 8.47 8.45 1qniA1 MET 85 HA 0.12 0.18 1.16 -0.75 4.52 5.23 1qniA1 MET 85 HB2 0.07 0.05 0.04 -0.04 2.15 2.27 1qniA1 MET 85 HB3 0.10 -0.10 -0.04 -0.04 2.03 1.94 1qniA1 MET 85 HG2 0.40 -0.09 -0.52 -0.04 2.63 2.38 1qniA1 MET 85 HG3 0.20 0.16 -0.45 -0.04 2.56 2.43 1qniA1 MET 85 HE3 0.09 0.05 -0.17 -0.04 2.10 2.03 1qniA1 THR 86 H 0.07 0.69 0.27 -0.55 8.28 8.76 1qniA1 THR 86 HA 0.03 0.11 1.06 -0.75 4.39 4.83 1qniA1 THR 86 HB 0.03 0.04 0.16 -0.04 4.32 4.51 1qniA1 THR 86 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 1qniA1 ASP 87 H 0.02 0.70 0.31 -0.55 8.40 8.89 1qniA1 ASP 87 HA 0.04 -0.02 0.39 -0.75 4.63 4.29 1qniA1 ASP 87 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 1qniA1 ASP 87 HB3 0.03 0.14 0.00 -0.04 2.70 2.82 1qniA1 GLY 88 H 0.02 0.36 -0.21 -0.55 8.43 8.06 1qniA1 GLY 88 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.71 1qniA1 GLY 88 HA3 0.17 0.10 0.46 -0.51 4.01 4.23 1qniA1 ARG 89 H 0.06 0.26 -0.25 -0.55 8.46 7.97 1qniA1 ARG 89 HA -0.06 0.02 0.96 -0.75 4.34 4.50 1qniA1 ARG 89 HB2 0.03 0.12 0.04 -0.04 1.90 2.04 1qniA1 ARG 89 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.84 1qniA1 ARG 89 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.42 1qniA1 ARG 89 HG3 0.03 0.20 -0.23 -0.04 1.67 1.63 1qniA1 ARG 89 HD2 0.01 0.03 0.00 -0.04 3.22 3.23 1qniA1 ARG 89 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 1qniA1 TYR 90 H -0.18 0.07 0.17 -0.55 8.29 7.81 1qniA1 TYR 90 HA 0.06 0.21 0.53 -0.75 4.56 4.60 1qniA1 TYR 90 HB2 0.08 -0.01 0.17 -0.04 3.06 3.27 1qniA1 TYR 90 HB3 0.07 -0.02 0.09 -0.04 2.98 3.07 1qniA1 TYR 90 HD2 0.12 0.01 -0.00 -0.04 7.15 7.24 1qniA1 TYR 90 HE2 0.18 0.13 0.02 -0.04 6.85 7.14 1qniA1 ASP 91 H 0.12 0.54 0.38 -0.55 8.40 8.90 1qniA1 ASP 91 HA 0.05 0.28 0.98 -0.75 4.63 5.19 1qniA1 ASP 91 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 1qniA1 ASP 91 HB3 0.04 0.02 -0.02 -0.04 2.70 2.69 1qniA1 GLY 92 H 0.05 0.02 0.01 -0.55 8.43 7.96 1qniA1 GLY 92 HA2 -0.07 -0.06 0.27 -0.51 4.01 3.64 1qniA1 GLY 92 HA3 -0.04 0.41 0.40 -0.51 4.01 4.27 1qniA1 LYS 93 H -0.11 -0.04 -0.25 -0.55 8.42 7.48 1qniA1 LYS 93 HA -0.27 0.21 0.81 -0.75 4.32 4.31 1qniA1 LYS 93 HB2 -0.22 0.09 0.01 -0.04 1.87 1.71 1qniA1 LYS 93 HB3 -0.38 -0.10 0.08 -0.04 1.79 1.36 1qniA1 LYS 93 HG2 -1.14 -0.03 -0.06 -0.04 1.46 0.19 1qniA1 LYS 93 HG3 -0.38 0.04 0.05 -0.04 1.46 1.13 1qniA1 LYS 93 HD2 -0.22 0.02 -0.01 -0.04 1.69 1.43 1qniA1 LYS 93 HD3 -0.51 -0.03 -0.04 -0.04 1.68 1.05 1qniA1 LYS 93 HE2 -0.44 -0.01 -0.02 -0.04 2.99 2.47 1qniA1 LYS 93 HE3 -0.19 0.01 -0.00 -0.04 2.99 2.77 1qniA1 TYR 94 H -0.08 -0.01 0.17 -0.55 8.29 7.82 1qniA1 TYR 94 HA -0.27 0.38 1.19 -0.75 4.56 5.11 1qniA1 TYR 94 HB2 -0.08 -0.11 0.02 -0.04 3.06 2.85 1qniA1 TYR 94 HB3 -0.77 0.06 0.03 -0.04 2.98 2.26 1qniA1 TYR 94 HD2 -0.08 0.02 -0.05 -0.04 7.15 6.99 1qniA1 TYR 94 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 1qniA1 LEU 95 H -0.32 0.49 0.35 -0.55 8.37 8.35 1qniA1 LEU 95 HA -0.15 0.37 0.97 -0.75 4.35 4.79 1qniA1 LEU 95 HB2 -0.43 -0.02 -0.18 -0.04 1.64 0.97 1qniA1 LEU 95 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.25 1qniA1 LEU 95 HG -0.30 -0.01 -0.20 -0.04 1.64 1.09 1qniA1 LEU 95 HD13 -0.61 -0.00 -0.20 -0.04 0.93 0.08 1qniA1 LEU 95 HD23 -0.13 0.02 -0.30 -0.04 0.89 0.44 1qniA1 PHE 96 H 0.15 0.64 0.37 -0.55 8.34 8.95 1qniA1 PHE 96 HA -0.07 0.36 1.13 -0.75 4.62 5.29 1qniA1 PHE 96 HB2 -0.00 -0.07 0.04 -0.04 3.15 3.08 1qniA1 PHE 96 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1qniA1 PHE 96 HD2 -0.07 0.09 -0.14 -0.04 7.28 7.12 1qniA1 PHE 96 HE2 -0.11 0.01 -0.11 -0.04 7.38 7.13 1qniA1 PHE 96 HZ -0.29 0.07 -0.10 -0.04 7.32 6.95 1qniA1 ILE 97 H 0.12 0.53 0.29 -0.55 8.25 8.63 1qniA1 ILE 97 HA 0.14 0.38 0.67 -0.75 4.18 4.62 1qniA1 ILE 97 HB 0.02 -0.01 -0.33 -0.04 1.89 1.53 1qniA1 ILE 97 HG12 0.15 0.18 -0.00 -0.04 1.49 1.78 1qniA1 ILE 97 HG13 0.08 -0.03 -0.17 -0.04 1.21 1.04 1qniA1 ILE 97 HG23 0.06 0.01 -0.23 -0.04 0.93 0.72 1qniA1 ILE 97 HD13 0.04 -0.00 -0.27 -0.04 0.88 0.61 1qniA1 ASN 98 H 0.12 0.02 0.22 -0.55 8.53 8.34 1qniA1 ASN 98 HA 0.08 0.22 0.85 -0.75 4.76 5.14 1qniA1 ASN 98 HB2 -0.02 0.14 0.01 -0.04 2.88 2.96 1qniA1 ASN 98 HB3 0.07 0.04 0.04 -0.04 2.79 2.90 1qniA1 ASN 98 HD21 -0.35 -0.18 0.12 -0.04 7.03 6.57 1qniA1 ASN 98 HD22 -0.16 0.47 -0.01 -0.04 7.74 8.00 1qniA1 ASP 99 H -0.14 0.53 0.30 -0.55 8.40 8.55 1qniA1 ASP 99 HA -0.33 0.10 0.65 -0.75 4.63 4.29 1qniA1 ASP 99 HB2 -2.26 0.10 -0.13 -0.04 2.71 0.38 1qniA1 ASP 99 HB3 -0.64 0.00 0.11 -0.04 2.70 2.13 1qniA1 LYS 100 H -0.16 0.69 0.33 -0.55 8.42 8.73 1qniA1 LYS 100 HA -0.16 0.05 0.77 -0.75 4.32 4.22 1qniA1 LYS 100 HB2 -0.34 0.14 0.08 -0.04 1.87 1.70 1qniA1 LYS 100 HB3 -0.14 -0.03 0.10 -0.04 1.79 1.68 1qniA1 LYS 100 HG2 -0.09 -0.01 -0.04 -0.04 1.46 1.28 1qniA1 LYS 100 HG3 -0.26 -0.04 -0.12 -0.04 1.46 1.01 1qniA1 LYS 100 HD2 -0.44 0.00 -0.05 -0.04 1.69 1.16 1qniA1 LYS 100 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.46 1qniA1 LYS 100 HE2 0.08 -0.00 -0.04 -0.04 2.99 2.99 1qniA1 LYS 100 HE3 -0.42 -0.00 -0.02 -0.04 2.99 2.51 1qniA1 ALA 101 H -0.13 -0.06 -0.02 -0.55 8.40 7.64 1qniA1 ALA 101 HA -0.02 0.18 0.54 -0.75 4.34 4.29 1qniA1 ALA 101 HB3 -0.04 0.01 -0.07 -0.04 1.41 1.26 1qniA1 ASN 102 H -0.27 -0.01 -0.12 -0.55 8.53 7.59 1qniA1 ASN 102 HA -0.21 0.29 0.95 -0.75 4.76 5.03 1qniA1 ASN 102 HB2 -0.52 0.02 0.03 -0.04 2.88 2.37 1qniA1 ASN 102 HB3 -0.99 0.07 0.12 -0.04 2.79 1.95 1qniA1 ASN 102 HD21 -0.10 -0.08 -0.18 -0.04 7.03 6.63 1qniA1 ASN 102 HD22 -0.27 0.19 -0.01 -0.04 7.74 7.62 1qniA1 THR 103 H -0.15 0.06 -0.31 -0.55 8.28 7.32 1qniA1 THR 103 HA -0.11 -0.05 0.48 -0.75 4.39 3.95 1qniA1 THR 103 HB -0.00 0.15 0.19 -0.04 4.32 4.61 1qniA1 THR 103 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1qniA1 ARG 104 H -0.21 0.26 0.27 -0.55 8.46 8.22 1qniA1 ARG 104 HA -0.11 0.30 0.93 -0.75 4.34 4.71 1qniA1 ARG 104 HB2 -0.32 -0.17 -0.14 -0.04 1.90 1.24 1qniA1 ARG 104 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 1qniA1 ARG 104 HG2 -0.58 0.02 -0.13 -0.04 1.67 0.95 1qniA1 ARG 104 HG3 -0.23 0.17 -0.67 -0.04 1.67 0.90 1qniA1 ARG 104 HD2 -0.05 0.03 -0.14 -0.04 3.22 3.03 1qniA1 ARG 104 HD3 -0.16 0.06 -0.09 -0.04 3.22 2.99 1qniA1 VAL 105 H 0.02 0.54 0.30 -0.55 8.24 8.55 1qniA1 VAL 105 HA 0.12 0.13 0.89 -0.75 4.13 4.52 1qniA1 VAL 105 HB 0.00 0.00 0.02 -0.04 2.12 2.10 1qniA1 VAL 105 HG13 0.07 0.00 -0.19 -0.04 0.97 0.82 1qniA1 VAL 105 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.61 1qniA1 ALA 106 H 0.21 0.65 0.33 -0.55 8.40 9.05 1qniA1 ALA 106 HA 0.04 0.39 1.24 -0.75 4.34 5.25 1qniA1 ALA 106 HB3 -0.21 -0.02 -0.00 -0.04 1.41 1.14 1qniA1 ARG 107 H -0.12 0.63 0.44 -0.55 8.46 8.85 1qniA1 ARG 107 HA -0.48 0.26 1.09 -0.75 4.34 4.45 1qniA1 ARG 107 HB2 -0.21 0.05 -0.10 -0.04 1.90 1.60 1qniA1 ARG 107 HB3 -0.24 -0.07 0.13 -0.04 1.80 1.58 1qniA1 ARG 107 HG2 -0.72 -0.01 -0.04 -0.04 1.67 0.86 1qniA1 ARG 107 HG3 -1.36 -0.01 -0.05 -0.04 1.67 0.22 1qniA1 ARG 107 HD2 -0.33 -0.02 -0.14 -0.04 3.22 2.67 1qniA1 ARG 107 HD3 -0.54 -0.06 -0.20 -0.04 3.22 2.38 1qniA1 ILE 108 H -0.43 0.76 0.41 -0.55 8.25 8.44 1qniA1 ILE 108 HA -0.22 0.17 1.17 -0.75 4.18 4.54 1qniA1 ILE 108 HB -0.27 -0.02 0.02 -0.04 1.89 1.58 1qniA1 ILE 108 HG12 -0.29 0.02 -0.31 -0.04 1.49 0.87 1qniA1 ILE 108 HG13 -0.26 -0.04 -0.49 -0.04 1.21 0.37 1qniA1 ILE 108 HG23 -0.21 -0.01 -0.46 -0.04 0.93 0.21 1qniA1 ILE 108 HD13 -0.21 0.00 -0.27 -0.04 0.88 0.36 1qniA1 ARG 109 H -0.14 0.67 0.28 -0.55 8.46 8.72 1qniA1 ARG 109 HA 0.00 0.21 0.79 -0.75 4.34 4.59 1qniA1 ARG 109 HB2 -0.09 0.16 0.21 -0.04 1.90 2.15 1qniA1 ARG 109 HB3 -0.07 -0.20 0.12 -0.04 1.80 1.61 1qniA1 ARG 109 HG2 0.06 0.08 0.11 -0.04 1.67 1.87 1qniA1 ARG 109 HG3 0.04 0.05 0.03 -0.04 1.67 1.75 1qniA1 ARG 109 HD2 -0.03 -0.08 0.04 -0.04 3.22 3.11 1qniA1 ARG 109 HD3 0.01 0.05 0.03 -0.04 3.22 3.28 1qniA1 LEU 110 H -0.15 0.55 0.22 -0.55 8.37 8.45 1qniA1 LEU 110 HA -0.15 0.01 0.33 -0.75 4.35 3.79 1qniA1 LEU 110 HB2 -0.18 0.29 -0.04 -0.04 1.64 1.67 1qniA1 LEU 110 HB3 -0.17 -0.01 -0.03 -0.04 1.64 1.39 1qniA1 LEU 110 HG -0.25 0.02 -0.31 -0.04 1.64 1.06 1qniA1 LEU 110 HD13 -0.25 -0.02 -0.41 -0.04 0.93 0.20 1qniA1 LEU 110 HD23 -0.55 -0.02 -0.23 -0.04 0.89 0.05 1qniA1 ASP 111 H -0.11 0.06 -0.21 -0.55 8.40 7.59 1qniA1 ASP 111 HA -0.08 0.29 0.55 -0.75 4.63 4.64 1qniA1 ASP 111 HB2 -0.07 0.01 0.08 -0.04 2.71 2.69 1qniA1 ASP 111 HB3 -0.09 0.06 0.15 -0.04 2.70 2.77 1qniA1 ILE 112 H -0.07 0.08 -0.20 -0.55 8.25 7.51 1qniA1 ILE 112 HA -0.08 0.30 0.96 -0.75 4.18 4.60 1qniA1 ILE 112 HB -0.03 0.04 0.04 -0.04 1.89 1.90 1qniA1 ILE 112 HG12 -0.03 -0.09 -0.01 -0.04 1.49 1.31 1qniA1 ILE 112 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.87 1qniA1 ILE 112 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1qniA1 ILE 112 HD13 0.09 -0.00 -0.07 -0.04 0.88 0.86 1qniA1 MET 113 H -0.07 0.13 -0.12 -0.55 8.47 7.87 1qniA1 MET 113 HA -0.07 -0.04 0.20 -0.75 4.52 3.85 1qniA1 MET 113 HB2 0.00 0.18 0.02 -0.04 2.15 2.31 1qniA1 MET 113 HB3 0.02 -0.08 0.02 -0.04 2.03 1.94 1qniA1 MET 113 HG2 0.01 0.04 -0.41 -0.04 2.63 2.23 1qniA1 MET 113 HG3 0.08 -0.03 -0.17 -0.04 2.56 2.39 1qniA1 MET 113 HE3 0.15 -0.02 -0.12 -0.04 2.10 2.07 1qniA1 LYS 114 H -0.14 0.27 0.04 -0.55 8.42 8.03 1qniA1 LYS 114 HA -0.24 0.16 0.74 -0.75 4.32 4.22 1qniA1 LYS 114 HB2 -0.23 -0.12 -0.11 -0.04 1.87 1.37 1qniA1 LYS 114 HB3 -0.34 0.10 -0.03 -0.04 1.79 1.47 1qniA1 LYS 114 HG2 -0.01 0.29 -0.56 -0.04 1.46 1.13 1qniA1 LYS 114 HG3 0.01 -0.07 -0.10 -0.04 1.46 1.26 1qniA1 LYS 114 HD2 0.07 -0.07 0.08 -0.04 1.69 1.73 1qniA1 LYS 114 HD3 -0.07 0.10 0.23 -0.04 1.68 1.90 1qniA1 LYS 114 HE2 0.11 0.12 0.02 -0.04 2.99 3.21 1qniA1 LYS 114 HE3 0.29 -0.07 0.01 -0.04 2.99 3.18 1qniA1 THR 115 H -0.66 0.23 0.13 -0.55 8.28 7.43 1qniA1 THR 115 HA -0.29 0.04 0.63 -0.75 4.39 4.01 1qniA1 THR 115 HB -1.21 -0.00 0.15 -0.04 4.32 3.22 1qniA1 THR 115 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1qniA1 ASP 116 H -0.14 0.62 0.51 -0.55 8.40 8.85 1qniA1 ASP 116 HA -0.00 0.15 0.83 -0.75 4.63 4.85 1qniA1 ASP 116 HB2 -0.08 -0.08 0.02 -0.04 2.71 2.53 1qniA1 ASP 116 HB3 -0.12 -0.01 -0.01 -0.04 2.70 2.52 1qniA1 LYS 117 H -0.07 0.24 0.31 -0.55 8.42 8.34 1qniA1 LYS 117 HA 0.03 0.24 0.79 -0.75 4.32 4.63 1qniA1 LYS 117 HB2 -0.09 -0.14 0.00 -0.04 1.87 1.60 1qniA1 LYS 117 HB3 -0.02 0.10 -0.05 -0.04 1.79 1.77 1qniA1 LYS 117 HG2 -0.06 -0.10 -0.56 -0.04 1.46 0.70 1qniA1 LYS 117 HG3 -0.08 0.02 -0.18 -0.04 1.46 1.17 1qniA1 LYS 117 HD2 -0.01 0.04 0.03 -0.04 1.69 1.72 1qniA1 LYS 117 HD3 0.01 0.14 0.21 -0.04 1.68 2.00 1qniA1 LYS 117 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1qniA1 LYS 117 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1qniA1 ILE 118 H 0.06 0.39 0.15 -0.55 8.25 8.30 1qniA1 ILE 118 HA 0.06 0.16 0.97 -0.75 4.18 4.62 1qniA1 ILE 118 HB 0.12 0.27 -0.02 -0.04 1.89 2.21 1qniA1 ILE 118 HG12 0.08 -0.08 -0.05 -0.04 1.49 1.40 1qniA1 ILE 118 HG13 0.11 -0.12 -0.54 -0.04 1.21 0.61 1qniA1 ILE 118 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 1qniA1 ILE 118 HD13 0.25 0.01 -0.14 -0.04 0.88 0.95 1qniA1 THR 119 H 0.02 0.51 0.30 -0.55 8.28 8.57 1qniA1 THR 119 HA 0.06 0.21 1.08 -0.75 4.39 4.99 1qniA1 THR 119 HB -0.01 -0.12 0.06 -0.04 4.32 4.21 1qniA1 THR 119 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 1qniA1 HIS 120 H 0.23 0.16 0.21 -0.55 8.41 8.46 1qniA1 HIS 120 HA 0.02 0.25 0.86 -0.75 4.63 5.00 1qniA1 HIS 120 HB2 0.03 -0.09 0.16 -0.04 3.26 3.33 1qniA1 HIS 120 HB3 0.04 0.08 0.08 -0.04 3.20 3.36 1qniA1 HIS 120 HD2 0.06 -0.00 0.12 -0.04 6.97 7.10 1qniA1 HIS 120 HE1 0.28 0.02 -0.00 -0.04 7.75 8.01 1qniA1 ILE 121 H 0.02 0.40 0.15 -0.55 8.25 8.26 1qniA1 ILE 121 HA -0.01 0.11 0.61 -0.75 4.18 4.15 1qniA1 ILE 121 HB -0.02 -0.04 -0.08 -0.04 1.89 1.70 1qniA1 ILE 121 HG12 -0.04 0.05 -0.20 -0.04 1.49 1.26 1qniA1 ILE 121 HG13 -0.06 -0.04 -0.23 -0.04 1.21 0.84 1qniA1 ILE 121 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 1qniA1 ILE 121 HD13 -0.06 -0.00 -0.36 -0.04 0.88 0.41 1qniA1 PRO 122 HA 0.04 0.11 0.66 -0.51 4.44 4.74 1qniA1 PRO 122 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 1qniA1 PRO 122 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1qniA1 PRO 122 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 1qniA1 PRO 122 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 1qniA1 PRO 122 HD2 -0.02 0.04 0.13 -0.04 3.68 3.78 1qniA1 PRO 122 HD3 0.00 0.28 0.24 -0.04 3.65 4.13 1qniA1 ASN 123 H 0.04 0.11 0.15 -0.55 8.53 8.29 1qniA1 ASN 123 HA 0.05 -0.02 0.31 -0.75 4.76 4.35 1qniA1 ASN 123 HB2 0.04 0.16 -0.16 -0.04 2.88 2.88 1qniA1 ASN 123 HB3 0.05 -0.01 0.14 -0.04 2.79 2.94 1qniA1 ASN 123 HD21 0.03 0.14 -0.01 -0.04 7.03 7.15 1qniA1 ASN 123 HD22 0.03 0.06 -0.20 -0.04 7.74 7.59 1qniA1 VAL 124 H 0.04 0.25 -0.30 -0.55 8.24 7.67 1qniA1 VAL 124 HA 0.06 0.16 0.71 -0.75 4.13 4.31 1qniA1 VAL 124 HB 0.03 0.21 -0.43 -0.04 2.12 1.89 1qniA1 VAL 124 HG13 -0.00 -0.01 -0.36 -0.04 0.97 0.57 1qniA1 VAL 124 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 1qniA1 GLN 125 H 0.05 0.27 0.14 -0.55 8.47 8.39 1qniA1 GLN 125 HA 0.03 0.18 0.87 -0.75 4.36 4.68 1qniA1 GLN 125 HB2 0.14 0.11 0.01 -0.04 2.15 2.36 1qniA1 GLN 125 HB3 0.16 -0.01 -0.02 -0.04 2.02 2.11 1qniA1 GLN 125 HG2 0.07 0.04 0.06 -0.04 2.40 2.52 1qniA1 GLN 125 HG3 0.08 -0.01 -0.37 -0.04 2.39 2.04 1qniA1 GLN 125 HE21 0.08 -0.03 -0.04 -0.04 6.97 6.94 1qniA1 GLN 125 HE22 0.08 0.00 -0.06 -0.04 7.69 7.67 1qniA1 ALA 126 H -0.02 0.15 0.12 -0.55 8.40 8.11 1qniA1 ALA 126 HA -0.12 0.19 0.54 -0.75 4.34 4.19 1qniA1 ALA 126 HB3 -0.43 0.02 0.11 -0.04 1.41 1.07 1qniA1 ILE 127 H -0.12 0.13 0.23 -0.55 8.25 7.95 1qniA1 ILE 127 HA -0.06 0.35 0.74 -0.75 4.18 4.45 1qniA1 ILE 127 HB -0.09 -0.04 0.23 -0.04 1.89 1.94 1qniA1 ILE 127 HG12 -0.08 -0.16 0.02 -0.04 1.49 1.23 1qniA1 ILE 127 HG13 -0.07 0.03 -0.15 -0.04 1.21 0.98 1qniA1 ILE 127 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 1qniA1 ILE 127 HD13 -0.05 0.01 -0.27 -0.04 0.88 0.53 1qniA1 HIS 128 H 0.03 0.41 0.23 -0.55 8.41 8.53 1qniA1 HIS 128 HA -0.21 0.08 0.96 -0.75 4.63 4.71 1qniA1 HIS 128 HB2 -0.17 -0.01 0.02 -0.04 3.26 3.07 1qniA1 HIS 128 HB3 -0.03 0.04 0.27 -0.04 3.20 3.44 1qniA1 HIS 128 HD2 -0.60 -0.06 0.01 -0.04 6.97 6.28 1qniA1 HIS 128 HE1 0.35 -0.01 -0.07 -0.04 7.75 7.97 1qniA1 GLY 129 H 0.03 0.34 0.25 -0.55 8.43 8.50 1qniA1 GLY 129 HA2 -0.37 -0.03 0.56 -0.51 4.01 3.67 1qniA1 GLY 129 HA3 -0.11 0.01 0.50 -0.51 4.01 3.90 1qniA1 LEU 130 H -0.18 0.20 0.30 -0.55 8.37 8.14 1qniA1 LEU 130 HA 0.00 0.38 0.79 -0.75 4.35 4.77 1qniA1 LEU 130 HB2 0.06 0.07 -0.18 -0.04 1.64 1.54 1qniA1 LEU 130 HB3 0.16 -0.05 0.11 -0.04 1.64 1.82 1qniA1 LEU 130 HG -0.03 0.14 -0.07 -0.04 1.64 1.64 1qniA1 LEU 130 HD13 0.05 -0.05 -0.26 -0.04 0.93 0.63 1qniA1 LEU 130 HD23 0.12 0.01 -0.39 -0.04 0.89 0.59 1qniA1 ARG 131 H -0.00 0.59 0.29 -0.55 8.46 8.78 1qniA1 ARG 131 HA -0.44 0.08 0.52 -0.75 4.34 3.75 1qniA1 ARG 131 HB2 -0.06 0.03 -0.15 -0.04 1.90 1.68 1qniA1 ARG 131 HB3 -0.10 -0.04 0.11 -0.04 1.80 1.73 1qniA1 ARG 131 HG2 -1.26 -0.01 0.33 -0.04 1.67 0.69 1qniA1 ARG 131 HG3 -0.28 0.06 0.10 -0.04 1.67 1.51 1qniA1 ARG 131 HD2 -0.02 0.04 0.36 -0.04 3.22 3.56 1qniA1 ARG 131 HD3 -0.09 -0.08 0.22 -0.04 3.22 3.23 1qniA1 LEU 132 H -0.09 0.14 0.14 -0.55 8.37 8.02 1qniA1 LEU 132 HA -0.11 0.18 0.97 -0.75 4.35 4.63 1qniA1 LEU 132 HB2 0.02 0.05 -0.06 -0.04 1.64 1.61 1qniA1 LEU 132 HB3 -0.08 -0.00 0.10 -0.04 1.64 1.62 1qniA1 LEU 132 HG 0.03 -0.06 -0.09 -0.04 1.64 1.48 1qniA1 LEU 132 HD13 0.18 0.06 -0.45 -0.04 0.93 0.69 1qniA1 LEU 132 HD23 -0.29 0.02 -0.22 -0.04 0.89 0.36 1qniA1 GLN 133 H -0.09 0.35 0.29 -0.55 8.47 8.48 1qniA1 GLN 133 HA 0.25 0.05 0.60 -0.75 4.36 4.51 1qniA1 GLN 133 HB2 0.16 0.03 0.18 -0.04 2.15 2.48 1qniA1 GLN 133 HB3 -0.02 -0.20 0.34 -0.04 2.02 2.09 1qniA1 GLN 133 HG2 0.06 0.06 -0.43 -0.04 2.40 2.05 1qniA1 GLN 133 HG3 0.17 -0.05 0.10 -0.04 2.39 2.57 1qniA1 GLN 133 HE21 0.14 -0.04 0.10 -0.04 6.97 7.13 1qniA1 GLN 133 HE22 0.16 0.09 0.23 -0.04 7.69 8.12 1qniA1 LYS 134 H 0.03 0.13 0.17 -0.55 8.42 8.18 1qniA1 LYS 134 HA -0.03 0.13 0.68 -0.75 4.32 4.35 1qniA1 LYS 134 HB2 -0.33 0.05 0.14 -0.04 1.87 1.69 1qniA1 LYS 134 HB3 -0.35 -0.06 0.01 -0.04 1.79 1.36 1qniA1 LYS 134 HG2 -0.10 -0.00 -0.15 -0.04 1.46 1.17 1qniA1 LYS 134 HG3 -0.11 0.00 0.02 -0.04 1.46 1.34 1qniA1 LYS 134 HD2 -0.82 0.03 -0.14 -0.04 1.69 0.73 1qniA1 LYS 134 HD3 -0.96 0.03 0.00 -0.04 1.68 0.71 1qniA1 LYS 134 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 1qniA1 LYS 134 HE3 0.00 -0.06 0.10 -0.04 2.99 2.99 1qniA1 VAL 135 H 0.00 0.09 0.02 -0.55 8.24 7.81 1qniA1 VAL 135 HA 0.02 0.13 0.65 -0.75 4.13 4.17 1qniA1 VAL 135 HB 0.04 -0.24 -0.52 -0.04 2.12 1.36 1qniA1 VAL 135 HG13 0.04 0.07 -0.12 -0.04 0.97 0.92 1qniA1 VAL 135 HG23 0.05 0.07 -0.30 -0.04 0.95 0.72 1qniA1 PRO 136 HA 0.02 0.07 0.39 -0.51 4.44 4.41 1qniA1 PRO 136 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1qniA1 PRO 136 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1qniA1 PRO 136 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1qniA1 PRO 136 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1qniA1 PRO 136 HD2 0.02 0.04 0.31 -0.04 3.68 4.01 1qniA1 PRO 136 HD3 0.04 0.23 0.29 -0.04 3.65 4.16 1qniA1 LYS 137 H 0.01 0.36 -0.18 -0.55 8.42 8.05 1qniA1 LYS 137 HA 0.02 0.14 0.41 -0.75 4.32 4.14 1qniA1 LYS 137 HB2 0.01 0.06 0.22 -0.04 1.87 2.12 1qniA1 LYS 137 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1qniA1 LYS 137 HG2 -0.01 -0.06 -0.24 -0.04 1.46 1.11 1qniA1 LYS 137 HG3 -0.03 -0.06 -0.37 -0.04 1.46 0.96 1qniA1 LYS 137 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 1qniA1 LYS 137 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.50 1qniA1 LYS 137 HE2 -0.02 0.02 -0.30 -0.04 2.99 2.64 1qniA1 LYS 137 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1qniA1 THR 138 H 0.02 0.43 0.24 -0.55 8.28 8.43 1qniA1 THR 138 HA -0.04 0.13 0.71 -0.75 4.39 4.44 1qniA1 THR 138 HB 0.06 -0.03 0.30 -0.04 4.32 4.60 1qniA1 THR 138 HG23 -0.14 -0.01 -0.11 -0.04 1.22 0.92 1qniA1 ASN 139 H -0.11 0.22 0.24 -0.55 8.53 8.33 1qniA1 ASN 139 HA -0.18 0.12 0.79 -0.75 4.76 4.73 1qniA1 ASN 139 HB2 -0.29 0.02 0.10 -0.04 2.88 2.68 1qniA1 ASN 139 HB3 -0.42 0.01 0.03 -0.04 2.79 2.37 1qniA1 ASN 139 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.87 1qniA1 ASN 139 HD22 -0.10 0.04 -0.01 -0.04 7.74 7.63 1qniA1 TYR 140 H -0.18 0.01 0.22 -0.55 8.29 7.79 1qniA1 TYR 140 HA -0.47 0.40 1.08 -0.75 4.56 4.81 1qniA1 TYR 140 HB2 -0.61 -0.07 0.09 -0.04 3.06 2.42 1qniA1 TYR 140 HB3 -1.27 0.06 -0.15 -0.04 2.98 1.58 1qniA1 TYR 140 HD2 -0.25 0.02 -0.11 -0.04 7.15 6.76 1qniA1 TYR 140 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.73 1qniA1 VAL 141 H -0.49 0.69 0.31 -0.55 8.24 8.19 1qniA1 VAL 141 HA -0.51 0.09 0.79 -0.75 4.13 3.75 1qniA1 VAL 141 HB -0.45 -0.06 0.06 -0.04 2.12 1.62 1qniA1 VAL 141 HG13 -0.37 0.02 -0.24 -0.04 0.97 0.34 1qniA1 VAL 141 HG23 -1.02 0.01 -0.23 -0.04 0.95 -0.34 1qniA1 PHE 142 H -0.21 0.61 0.23 -0.55 8.34 8.41 1qniA1 PHE 142 HA -0.50 0.25 0.94 -0.75 4.62 4.55 1qniA1 PHE 142 HB2 -0.03 0.06 0.05 -0.04 3.15 3.19 1qniA1 PHE 142 HB3 0.05 0.01 -0.15 -0.04 3.06 2.94 1qniA1 PHE 142 HD2 -0.30 0.09 -0.24 -0.04 7.28 6.79 1qniA1 PHE 142 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.14 1qniA1 PHE 142 HZ 0.05 0.02 -0.12 -0.04 7.32 7.24 1qniA1 CYS 143 H -0.42 0.80 0.35 -0.55 8.50 8.67 1qniA1 CYS 143 HA -0.04 0.29 1.12 -0.75 4.58 5.19 1qniA1 CYS 143 HB2 -0.17 -0.07 -0.06 -0.04 2.97 2.63 1qniA1 CYS 143 HB3 -0.08 0.04 -0.05 -0.04 2.97 2.84 1qniA1 ASN 144 H 0.02 0.72 0.25 -0.55 8.53 8.98 1qniA1 ASN 144 HA 0.17 0.13 0.81 -0.75 4.76 5.12 1qniA1 ASN 144 HB2 0.06 -0.06 0.12 -0.04 2.88 2.97 1qniA1 ASN 144 HB3 0.09 0.12 -0.23 -0.04 2.79 2.73 1qniA1 ASN 144 HD21 0.08 0.10 -0.47 -0.04 7.03 6.70 1qniA1 ASN 144 HD22 0.06 0.11 -0.92 -0.04 7.74 6.95 1qniA1 ALA 145 H 0.08 0.31 0.17 -0.55 8.40 8.41 1qniA1 ALA 145 HA -0.05 0.21 0.75 -0.75 4.34 4.49 1qniA1 ALA 145 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1qniA1 GLU 146 H -0.22 0.68 0.40 -0.55 8.60 8.92 1qniA1 GLU 146 HA -0.09 0.09 0.80 -0.75 4.29 4.33 1qniA1 GLU 146 HB2 -0.20 -0.04 0.22 -0.04 2.09 2.03 1qniA1 GLU 146 HB3 -0.94 0.00 0.18 -0.04 1.99 1.19 1qniA1 GLU 146 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1qniA1 GLU 146 HG3 0.03 0.03 0.12 -0.04 2.34 2.49 1qniA1 PHE 147 H -0.20 0.38 0.09 -0.55 8.34 8.05 1qniA1 PHE 147 HA 0.00 0.15 1.04 -0.75 4.62 5.06 1qniA1 PHE 147 HB2 0.02 -0.03 0.01 -0.04 3.15 3.11 1qniA1 PHE 147 HB3 0.01 0.06 -0.04 -0.04 3.06 3.06 1qniA1 PHE 147 HD2 0.02 0.06 -0.16 -0.04 7.28 7.16 1qniA1 PHE 147 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1qniA1 PHE 147 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1qniA1 VAL 148 H 0.13 0.09 0.06 -0.55 8.24 7.98 1qniA1 VAL 148 HA 0.11 0.15 0.13 -0.75 4.13 3.76 1qniA1 VAL 148 HB -0.01 0.03 -0.61 -0.04 2.12 1.49 1qniA1 VAL 148 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 1qniA1 VAL 148 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.84 1qniA1 ILE 149 H 0.11 0.73 0.34 -0.55 8.25 8.88 1qniA1 ILE 149 HA 0.08 0.16 0.81 -0.75 4.18 4.47 1qniA1 ILE 149 HB 0.09 -0.01 0.07 -0.04 1.89 2.00 1qniA1 ILE 149 HG12 0.10 0.03 0.08 -0.04 1.49 1.66 1qniA1 ILE 149 HG13 0.10 0.10 -0.09 -0.04 1.21 1.28 1qniA1 ILE 149 HG23 0.10 -0.00 -0.25 -0.04 0.93 0.74 1qniA1 ILE 149 HD13 0.08 -0.01 -0.31 -0.04 0.88 0.59 1qniA1 PRO 150 HA 0.11 0.40 0.63 -0.51 4.44 5.07 1qniA1 PRO 150 HB2 0.05 0.01 0.00 -0.04 2.28 2.30 1qniA1 PRO 150 HB3 0.06 0.12 0.05 -0.04 2.02 2.21 1qniA1 PRO 150 HG2 0.08 -0.15 0.06 -0.04 2.03 1.98 1qniA1 PRO 150 HG3 0.10 0.02 0.08 -0.04 2.03 2.19 1qniA1 PRO 150 HD2 0.10 0.04 0.20 -0.04 3.68 3.99 1qniA1 PRO 150 HD3 0.10 0.19 0.07 -0.04 3.65 3.96 1qniA1 GLN 151 H 0.12 0.28 0.16 -0.55 8.47 8.48 1qniA1 GLN 151 HA 0.08 0.03 0.89 -0.75 4.36 4.61 1qniA1 GLN 151 HB2 0.10 0.01 0.16 -0.04 2.15 2.38 1qniA1 GLN 151 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.99 1qniA1 GLN 151 HG2 0.10 0.05 -0.08 -0.04 2.40 2.43 1qniA1 GLN 151 HG3 0.17 0.12 -0.22 -0.04 2.39 2.42 1qniA1 GLN 151 HE21 0.08 -0.07 -0.17 -0.04 6.97 6.77 1qniA1 GLN 151 HE22 0.13 0.11 -0.24 -0.04 7.69 7.65 1qniA1 PRO 152 HA 0.05 0.15 0.36 -0.51 4.44 4.49 1qniA1 PRO 152 HB2 0.03 0.03 -0.04 -0.04 2.28 2.26 1qniA1 PRO 152 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1qniA1 PRO 152 HG2 0.02 -0.05 -0.03 -0.04 2.03 1.94 1qniA1 PRO 152 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 1qniA1 PRO 152 HD2 0.02 0.11 0.38 -0.04 3.68 4.15 1qniA1 PRO 152 HD3 0.03 0.09 0.19 -0.04 3.65 3.93 1qniA1 ASN 153 H 0.05 0.13 0.04 -0.55 8.53 8.21 1qniA1 ASN 153 HA 0.06 0.08 0.57 -0.75 4.76 4.72 1qniA1 ASN 153 HB2 0.08 0.20 0.08 -0.04 2.88 3.19 1qniA1 ASN 153 HB3 0.07 -0.05 0.21 -0.04 2.79 2.97 1qniA1 ASN 153 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.06 1qniA1 ASN 153 HD22 0.08 0.01 0.00 -0.04 7.74 7.79 1qniA1 ASP 154 H 0.01 0.32 0.00 -0.55 8.40 8.18 1qniA1 ASP 154 HA 0.03 0.30 0.98 -0.75 4.63 5.19 1qniA1 ASP 154 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 1qniA1 ASP 154 HB3 0.01 0.00 -0.10 -0.04 2.70 2.57 1qniA1 GLY 155 H -0.02 0.11 -0.05 -0.55 8.43 7.93 1qniA1 GLY 155 HA2 -0.15 0.02 0.23 -0.51 4.01 3.60 1qniA1 GLY 155 HA3 0.00 0.19 0.49 -0.51 4.01 4.18 1qniA1 THR 156 H -0.15 0.04 -0.17 -0.55 8.28 7.46 1qniA1 THR 156 HA -0.19 0.25 0.85 -0.75 4.39 4.54 1qniA1 THR 156 HB -0.08 0.01 0.09 -0.04 4.32 4.31 1qniA1 THR 156 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 1qniA1 ASP 157 H -0.31 0.02 -0.17 -0.55 8.40 7.39 1qniA1 ASP 157 HA -0.20 0.06 0.54 -0.75 4.63 4.28 1qniA1 ASP 157 HB2 -0.07 0.15 -0.13 -0.04 2.71 2.63 1qniA1 ASP 157 HB3 -0.05 0.02 0.03 -0.04 2.70 2.66 1qniA1 PHE 158 H -0.15 0.17 0.03 -0.55 8.34 7.84 1qniA1 PHE 158 HA 0.01 0.19 0.56 -0.75 4.62 4.63 1qniA1 PHE 158 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.09 1qniA1 PHE 158 HB3 0.00 0.04 0.06 -0.04 3.06 3.12 1qniA1 PHE 158 HD2 0.01 0.02 -0.04 -0.04 7.28 7.22 1qniA1 PHE 158 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1qniA1 PHE 158 HZ 0.01 0.05 0.00 -0.04 7.32 7.35 1qniA1 SER 159 H 0.07 0.00 -0.19 -0.55 8.46 7.80 1qniA1 SER 159 HA 0.07 0.03 0.35 -0.75 4.49 4.18 1qniA1 SER 159 HB2 0.03 -0.08 0.05 -0.04 3.95 3.90 1qniA1 SER 159 HB3 0.04 0.04 0.09 -0.04 3.93 4.06 1qniA1 LEU 160 H 0.02 0.10 0.19 -0.55 8.37 8.13 1qniA1 LEU 160 HA -0.02 0.17 0.42 -0.75 4.35 4.17 1qniA1 LEU 160 HB2 -0.02 -0.10 0.14 -0.04 1.64 1.63 1qniA1 LEU 160 HB3 -0.04 0.28 0.12 -0.04 1.64 1.95 1qniA1 LEU 160 HG 0.00 -0.06 0.09 -0.04 1.64 1.62 1qniA1 LEU 160 HD13 -0.02 0.01 0.05 -0.04 0.93 0.94 1qniA1 LEU 160 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1qniA1 ASP 161 H -0.01 -0.06 -0.25 -0.55 8.40 7.53 1qniA1 ASP 161 HA -0.05 0.12 0.37 -0.75 4.63 4.32 1qniA1 ASP 161 HB2 0.01 -0.04 -0.04 -0.04 2.71 2.61 1qniA1 ASP 161 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 1qniA1 ASN 162 H -0.01 0.17 -0.50 -0.55 8.53 7.64 1qniA1 ASN 162 HA 0.14 0.22 0.78 -0.75 4.76 5.15 1qniA1 ASN 162 HB2 0.06 -0.00 -0.00 -0.04 2.88 2.89 1qniA1 ASN 162 HB3 0.13 0.00 0.15 -0.04 2.79 3.03 1qniA1 ASN 162 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.95 1qniA1 ASN 162 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.63 1qniA1 SER 163 H -0.22 0.47 -0.47 -0.55 8.46 7.69 1qniA1 SER 163 HA 0.05 0.15 0.23 -0.75 4.49 4.17 1qniA1 SER 163 HB2 -0.08 0.08 -0.02 -0.04 3.95 3.88 1qniA1 SER 163 HB3 0.00 -0.03 -0.66 -0.04 3.93 3.20 1qniA1 TYR 164 H 0.19 0.81 0.27 -0.55 8.29 9.01 1qniA1 TYR 164 HA 0.08 0.18 0.70 -0.75 4.56 4.76 1qniA1 TYR 164 HB2 0.08 -0.03 -0.05 -0.04 3.06 3.01 1qniA1 TYR 164 HB3 0.10 0.07 0.18 -0.04 2.98 3.29 1qniA1 TYR 164 HD2 0.08 0.09 -0.18 -0.04 7.15 7.09 1qniA1 TYR 164 HE2 0.05 -0.09 -0.06 -0.04 6.85 6.70 1qniA1 THR 165 H 0.26 0.31 0.19 -0.55 8.28 8.49 1qniA1 THR 165 HA 0.14 0.21 0.88 -0.75 4.39 4.87 1qniA1 THR 165 HB 0.11 -0.01 -0.35 -0.04 4.32 4.02 1qniA1 THR 165 HG23 0.14 0.00 -0.13 -0.04 1.22 1.20 1qniA1 MET 166 H 0.11 0.20 0.16 -0.55 8.47 8.38 1qniA1 MET 166 HA 0.18 0.27 0.93 -0.75 4.52 5.15 1qniA1 MET 166 HB2 0.07 0.02 -0.19 -0.04 2.15 2.01 1qniA1 MET 166 HB3 0.10 -0.07 -0.26 -0.04 2.03 1.76 1qniA1 MET 166 HG2 0.11 -0.02 -0.32 -0.04 2.63 2.36 1qniA1 MET 166 HG3 0.11 -0.02 -0.57 -0.04 2.56 2.04 1qniA1 MET 166 HE3 0.05 0.01 -0.18 -0.04 2.10 1.95 1qniA1 PHE 167 H 0.24 0.64 0.26 -0.55 8.34 8.92 1qniA1 PHE 167 HA -0.05 0.17 0.76 -0.75 4.62 4.76 1qniA1 PHE 167 HB2 -0.07 0.02 -0.02 -0.04 3.15 3.04 1qniA1 PHE 167 HB3 -0.32 -0.06 0.14 -0.04 3.06 2.79 1qniA1 PHE 167 HD2 -0.44 0.00 -0.15 -0.04 7.28 6.65 1qniA1 PHE 167 HE2 -0.22 -0.04 -0.29 -0.04 7.38 6.79 1qniA1 PHE 167 HZ -0.63 -0.06 -0.21 -0.04 7.32 6.37 1qniA1 THR 168 H -0.40 0.66 0.26 -0.55 8.28 8.24 1qniA1 THR 168 HA -0.33 0.29 1.20 -0.75 4.39 4.79 1qniA1 THR 168 HB -0.25 -0.05 -0.02 -0.04 4.32 3.96 1qniA1 THR 168 HG23 -0.26 0.00 -0.26 -0.04 1.22 0.66 1qniA1 ALA 169 H -0.82 0.72 0.36 -0.55 8.40 8.11 1qniA1 ALA 169 HA -0.82 0.28 1.00 -0.75 4.34 4.04 1qniA1 ALA 169 HB3 -2.13 -0.02 -0.00 -0.04 1.41 -0.79 1qniA1 ILE 170 H -0.52 0.67 0.33 -0.55 8.25 8.18 1qniA1 ILE 170 HA -0.31 0.09 0.99 -0.75 4.18 4.19 1qniA1 ILE 170 HB -0.31 -0.06 -0.08 -0.04 1.89 1.40 1qniA1 ILE 170 HG12 -0.22 0.00 -0.31 -0.04 1.49 0.92 1qniA1 ILE 170 HG13 -0.31 0.01 -0.36 -0.04 1.21 0.51 1qniA1 ILE 170 HG23 -0.16 0.05 -0.50 -0.04 0.93 0.28 1qniA1 ILE 170 HD13 -0.13 0.02 -0.23 -0.04 0.88 0.49 1qniA1 ASP 171 H -0.20 0.71 0.19 -0.55 8.40 8.55 1qniA1 ASP 171 HA -0.27 0.23 0.71 -0.75 4.63 4.55 1qniA1 ASP 171 HB2 -0.16 0.11 0.11 -0.04 2.71 2.73 1qniA1 ASP 171 HB3 -0.13 -0.12 0.21 -0.04 2.70 2.63 1qniA1 ALA 172 H -0.26 0.75 0.22 -0.55 8.40 8.56 1qniA1 ALA 172 HA -0.22 0.05 0.20 -0.75 4.34 3.62 1qniA1 ALA 172 HB3 -0.13 -0.00 -0.13 -0.04 1.41 1.11 1qniA1 GLU 173 H -0.07 0.11 -0.06 -0.55 8.60 8.03 1qniA1 GLU 173 HA -0.01 0.12 0.42 -0.75 4.29 4.07 1qniA1 GLU 173 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 1qniA1 GLU 173 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1qniA1 GLU 173 HG2 0.02 -0.02 0.06 -0.04 2.34 2.35 1qniA1 GLU 173 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1qniA1 THR 174 H -0.08 0.00 -0.38 -0.55 8.28 7.27 1qniA1 THR 174 HA -0.04 0.23 0.80 -0.75 4.39 4.63 1qniA1 THR 174 HB -0.07 -0.08 0.06 -0.04 4.32 4.19 1qniA1 THR 174 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.11 1qniA1 MET 175 H -0.09 0.69 0.05 -0.55 8.47 8.57 1qniA1 MET 175 HA -0.06 0.00 0.16 -0.75 4.52 3.87 1qniA1 MET 175 HB2 -0.04 0.24 -0.32 -0.04 2.15 1.99 1qniA1 MET 175 HB3 -0.02 -0.04 0.11 -0.04 2.03 2.04 1qniA1 MET 175 HG2 -0.03 0.13 -0.19 -0.04 2.63 2.50 1qniA1 MET 175 HG3 -0.05 -0.08 -0.16 -0.04 2.56 2.24 1qniA1 MET 175 HE3 0.04 -0.03 -0.30 -0.04 2.10 1.77 1qniA1 ASP 176 H -0.08 -0.01 -0.23 -0.55 8.40 7.53 1qniA1 ASP 176 HA -0.05 0.20 0.80 -0.75 4.63 4.83 1qniA1 ASP 176 HB2 -0.06 -0.11 -0.01 -0.04 2.71 2.50 1qniA1 ASP 176 HB3 -0.05 0.11 -0.03 -0.04 2.70 2.69 1qniA1 VAL 177 H -0.07 0.17 0.09 -0.55 8.24 7.87 1qniA1 VAL 177 HA -0.20 -0.01 0.45 -0.75 4.13 3.62 1qniA1 VAL 177 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 1qniA1 VAL 177 HG13 -0.16 0.01 -0.21 -0.04 0.97 0.56 1qniA1 VAL 177 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.82 1qniA1 ALA 178 H -0.37 0.65 0.50 -0.55 8.40 8.63 1qniA1 ALA 178 HA -0.11 0.12 0.69 -0.75 4.34 4.28 1qniA1 ALA 178 HB3 -0.36 -0.04 -0.01 -0.04 1.41 0.96 1qniA1 TRP 179 H -0.66 0.30 0.31 -0.55 7.97 7.37 1qniA1 TRP 179 HA -0.16 0.26 0.47 -0.75 4.62 4.43 1qniA1 TRP 179 HB2 -0.18 0.02 0.01 -0.04 3.23 3.04 1qniA1 TRP 179 HB3 -0.20 0.15 0.06 -0.04 3.23 3.21 1qniA1 TRP 179 HD1 -0.06 0.12 -0.27 -0.04 7.22 6.96 1qniA1 TRP 179 HE1 -0.02 -0.03 -0.13 -0.04 10.20 9.98 1qniA1 TRP 179 HE3 -0.19 0.11 -0.65 -0.04 7.59 6.82 1qniA1 TRP 179 HZ2 -0.69 -0.03 -0.11 -0.04 7.44 6.58 1qniA1 TRP 179 HZ3 -0.16 0.02 -0.25 -0.04 7.13 6.71 1qniA1 TRP 179 HH2 -0.00 -0.04 -0.17 -0.04 7.19 6.94 1qniA1 GLN 180 H 0.18 0.65 0.34 -0.55 8.47 9.09 1qniA1 GLN 180 HA 0.10 0.32 1.02 -0.75 4.36 5.05 1qniA1 GLN 180 HB2 0.05 0.03 -0.05 -0.04 2.15 2.13 1qniA1 GLN 180 HB3 0.05 -0.03 -0.17 -0.04 2.02 1.83 1qniA1 GLN 180 HG2 -0.08 -0.02 -0.19 -0.04 2.40 2.07 1qniA1 GLN 180 HG3 -0.04 -0.10 -0.56 -0.04 2.39 1.65 1qniA1 GLN 180 HE21 0.01 0.01 -0.19 -0.04 6.97 6.76 1qniA1 GLN 180 HE22 0.00 0.02 -0.24 -0.04 7.69 7.43 1qniA1 VAL 181 H 0.16 0.61 0.27 -0.55 8.24 8.73 1qniA1 VAL 181 HA 0.06 0.30 1.07 -0.75 4.13 4.81 1qniA1 VAL 181 HB 0.23 -0.07 0.10 -0.04 2.12 2.34 1qniA1 VAL 181 HG13 0.25 0.02 -0.27 -0.04 0.97 0.93 1qniA1 VAL 181 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.70 1qniA1 ILE 182 H 0.09 0.54 0.29 -0.55 8.25 8.62 1qniA1 ILE 182 HA 0.14 0.21 0.59 -0.75 4.18 4.37 1qniA1 ILE 182 HB 0.04 -0.23 0.11 -0.04 1.89 1.77 1qniA1 ILE 182 HG12 0.06 0.05 -0.11 -0.04 1.49 1.44 1qniA1 ILE 182 HG13 0.05 0.10 -0.01 -0.04 1.21 1.32 1qniA1 ILE 182 HG23 -0.01 0.06 -0.04 -0.04 0.93 0.89 1qniA1 ILE 182 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1qniA1 VAL 183 H 0.22 0.53 0.29 -0.55 8.24 8.74 1qniA1 VAL 183 HA 0.27 0.10 0.61 -0.75 4.13 4.36 1qniA1 VAL 183 HB 0.38 -0.01 -0.01 -0.04 2.12 2.44 1qniA1 VAL 183 HG13 0.37 0.02 -0.34 -0.04 0.97 0.98 1qniA1 VAL 183 HG23 0.30 0.04 -0.30 -0.04 0.95 0.95 1qniA1 ASP 184 H 0.34 0.08 0.06 -0.55 8.40 8.33 1qniA1 ASP 184 HA 0.33 0.19 0.72 -0.75 4.63 5.12 1qniA1 ASP 184 HB2 -0.26 -0.03 0.06 -0.04 2.71 2.45 1qniA1 ASP 184 HB3 0.27 0.03 0.12 -0.04 2.70 3.08 1qniA1 GLY 185 H 0.27 0.14 0.14 -0.55 8.43 8.43 1qniA1 GLY 185 HA2 0.03 0.15 0.36 -0.51 4.01 4.03 1qniA1 GLY 185 HA3 0.10 -0.12 0.28 -0.51 4.01 3.76 1qniA1 ASN 186 H -0.10 -0.08 0.09 -0.55 8.53 7.90 1qniA1 ASN 186 HA 0.07 0.24 0.68 -0.75 4.76 5.00 1qniA1 ASN 186 HB2 -0.08 0.25 0.22 -0.04 2.88 3.23 1qniA1 ASN 186 HB3 -0.11 -0.01 -0.09 -0.04 2.79 2.54 1qniA1 ASN 186 HD21 -1.91 -0.11 -0.03 -0.04 7.03 4.93 1qniA1 ASN 186 HD22 -0.37 0.45 0.16 -0.04 7.74 7.94 1qniA1 LEU 187 H -0.02 0.37 0.21 -0.55 8.37 8.38 1qniA1 LEU 187 HA 0.07 0.33 1.03 -0.75 4.35 5.02 1qniA1 LEU 187 HB2 0.11 0.02 -0.01 -0.04 1.64 1.72 1qniA1 LEU 187 HB3 0.15 -0.04 -0.09 -0.04 1.64 1.61 1qniA1 LEU 187 HG 0.19 -0.03 -0.55 -0.04 1.64 1.20 1qniA1 LEU 187 HD13 0.28 -0.01 -0.24 -0.04 0.93 0.93 1qniA1 LEU 187 HD23 0.25 0.04 -0.16 -0.04 0.89 0.98 1qniA1 ASP 188 H 0.06 0.63 0.20 -0.55 8.40 8.75 1qniA1 ASP 188 HA 0.27 0.16 0.96 -0.75 4.63 5.27 1qniA1 ASP 188 HB2 0.24 -0.04 -0.07 -0.04 2.71 2.81 1qniA1 ASP 188 HB3 0.11 -0.13 0.24 -0.04 2.70 2.88 1qniA1 ASN 189 H 0.01 0.21 0.28 -0.55 8.53 8.49 1qniA1 ASN 189 HA -0.13 0.09 1.03 -0.75 4.76 5.00 1qniA1 ASN 189 HB2 -0.11 0.26 0.22 -0.04 2.88 3.21 1qniA1 ASN 189 HB3 -0.10 -0.02 0.20 -0.04 2.79 2.83 1qniA1 ASN 189 HD21 -0.28 -0.00 -0.14 -0.04 7.03 6.57 1qniA1 ASN 189 HD22 -0.46 0.22 -0.22 -0.04 7.74 7.23 1qniA1 THR 190 H -0.09 0.19 0.24 -0.55 8.28 8.07 1qniA1 THR 190 HA -0.05 0.29 1.04 -0.75 4.39 4.92 1qniA1 THR 190 HB 0.08 -0.00 -0.34 -0.04 4.32 4.02 1qniA1 THR 190 HG23 0.07 -0.04 -0.37 -0.04 1.22 0.84 1qniA1 ASP 191 H -0.11 0.58 0.38 -0.55 8.40 8.71 1qniA1 ASP 191 HA 0.04 0.12 0.72 -0.75 4.63 4.75 1qniA1 ASP 191 HB2 0.09 0.30 -0.14 -0.04 2.71 2.91 1qniA1 ASP 191 HB3 0.19 -0.07 -0.13 -0.04 2.70 2.65 1qniA1 ALA 192 H 0.17 0.25 0.25 -0.55 8.40 8.52 1qniA1 ALA 192 HA 0.21 0.13 1.04 -0.75 4.34 4.96 1qniA1 ALA 192 HB3 0.16 0.03 0.11 -0.04 1.41 1.67 1qniA1 ASP 193 H 0.28 0.38 0.24 -0.55 8.40 8.75 1qniA1 ASP 193 HA 0.08 0.23 0.63 -0.75 4.63 4.81 1qniA1 ASP 193 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 1qniA1 ASP 193 HB3 0.12 0.07 0.05 -0.04 2.70 2.90 1qniA1 TYR 194 H 0.20 0.26 0.14 -0.55 8.29 8.33 1qniA1 TYR 194 HA 0.04 0.16 0.91 -0.75 4.56 4.92 1qniA1 TYR 194 HB2 -0.05 0.05 0.18 -0.04 3.06 3.20 1qniA1 TYR 194 HB3 -0.02 0.05 0.22 -0.04 2.98 3.20 1qniA1 TYR 194 HD2 -0.03 -0.08 -0.05 -0.04 7.15 6.95 1qniA1 TYR 194 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 1qniA1 THR 195 H 0.08 -0.21 -0.19 -0.55 8.28 7.41 1qniA1 THR 195 HA 0.05 0.29 0.81 -0.75 4.39 4.79 1qniA1 THR 195 HB 0.01 0.10 0.09 -0.04 4.32 4.48 1qniA1 THR 195 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 1qniA1 GLY 196 H 0.07 -0.14 0.11 -0.55 8.43 7.92 1qniA1 GLY 196 HA2 0.12 0.00 0.43 -0.51 4.01 4.06 1qniA1 GLY 196 HA3 0.07 0.39 0.88 -0.51 4.01 4.84 1qniA1 LYS 197 H -0.05 -0.02 -0.12 -0.55 8.42 7.68 1qniA1 LYS 197 HA -0.13 0.12 0.62 -0.75 4.32 4.18 1qniA1 LYS 197 HB2 -0.23 0.09 0.02 -0.04 1.87 1.70 1qniA1 LYS 197 HB3 -0.52 -0.03 0.07 -0.04 1.79 1.27 1qniA1 LYS 197 HG2 -1.24 -0.00 -0.11 -0.04 1.46 0.07 1qniA1 LYS 197 HG3 -0.39 -0.08 0.08 -0.04 1.46 1.03 1qniA1 LYS 197 HD2 -0.25 0.05 -0.02 -0.04 1.69 1.42 1qniA1 LYS 197 HD3 -0.59 -0.00 -0.05 -0.04 1.68 1.00 1qniA1 LYS 197 HE2 -0.44 0.02 -0.05 -0.04 2.99 2.48 1qniA1 LYS 197 HE3 -0.26 -0.04 -0.02 -0.04 2.99 2.63 1qniA1 TYR 198 H 0.05 -0.08 0.09 -0.55 8.29 7.79 1qniA1 TYR 198 HA 0.02 0.48 1.31 -0.75 4.56 5.61 1qniA1 TYR 198 HB2 0.19 -0.13 0.05 -0.04 3.06 3.13 1qniA1 TYR 198 HB3 0.22 0.10 0.01 -0.04 2.98 3.27 1qniA1 TYR 198 HD2 -0.06 0.10 -0.07 -0.04 7.15 7.08 1qniA1 TYR 198 HE2 -0.47 0.05 -0.10 -0.04 6.85 6.29 1qniA1 ALA 199 H 0.15 0.59 0.41 -0.55 8.40 9.01 1qniA1 ALA 199 HA -0.07 0.15 0.86 -0.75 4.34 4.53 1qniA1 ALA 199 HB3 -0.51 0.01 -0.05 -0.04 1.41 0.82 1qniA1 THR 200 H -0.30 0.72 0.37 -0.55 8.28 8.52 1qniA1 THR 200 HA -0.32 0.32 1.06 -0.75 4.39 4.70 1qniA1 THR 200 HB -0.45 0.07 -0.13 -0.04 4.32 3.77 1qniA1 THR 200 HG23 -0.46 -0.06 -0.26 -0.04 1.22 0.40 1qniA1 SER 201 H -0.24 0.60 0.34 -0.55 8.46 8.61 1qniA1 SER 201 HA -0.06 0.32 1.17 -0.75 4.49 5.17 1qniA1 SER 201 HB2 0.05 -0.03 0.03 -0.04 3.95 3.96 1qniA1 SER 201 HB3 0.06 0.03 0.05 -0.04 3.93 4.03 1qniA1 THR 202 H -0.00 0.39 0.34 -0.55 8.28 8.46 1qniA1 THR 202 HA 0.03 0.15 0.85 -0.75 4.39 4.67 1qniA1 THR 202 HB 0.03 0.14 -0.10 -0.04 4.32 4.35 1qniA1 THR 202 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 1qniA1 CYS 203 H -0.04 0.44 0.33 -0.55 8.50 8.69 1qniA1 CYS 203 HA -0.12 0.10 0.76 -0.75 4.58 4.56 1qniA1 CYS 203 HB2 -0.01 0.21 -0.06 -0.04 2.97 3.07 1qniA1 CYS 203 HB3 -0.70 0.03 0.12 -0.04 2.97 2.38 1qniA1 TYR 204 H -0.41 0.05 0.10 -0.55 8.29 7.48 1qniA1 TYR 204 HA -0.14 0.19 1.08 -0.75 4.56 4.93 1qniA1 TYR 204 HB2 -0.05 0.03 0.17 -0.04 3.06 3.16 1qniA1 TYR 204 HB3 -0.02 0.27 -0.14 -0.04 2.98 3.06 1qniA1 TYR 204 HD2 0.02 0.02 -0.23 -0.04 7.15 6.92 1qniA1 TYR 204 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 1qniA1 ASN 205 H -0.45 -0.03 0.08 -0.55 8.53 7.58 1qniA1 ASN 205 HA -0.07 0.33 1.05 -0.75 4.76 5.32 1qniA1 ASN 205 HB2 -0.32 0.09 0.01 -0.04 2.88 2.61 1qniA1 ASN 205 HB3 -0.25 0.03 0.19 -0.04 2.79 2.72 1qniA1 ASN 205 HD21 0.03 0.60 0.13 -0.04 7.03 7.75 1qniA1 ASN 205 HD22 0.06 0.02 0.06 -0.04 7.74 7.84 1qniA1 SER 206 H -0.38 0.32 -0.16 -0.55 8.46 7.70 1qniA1 SER 206 HA -0.43 0.02 0.45 -0.75 4.49 3.78 1qniA1 SER 206 HB2 -0.77 0.04 0.08 -0.04 3.95 3.25 1qniA1 SER 206 HB3 -1.64 -0.04 0.03 -0.04 3.93 2.24 1qniA1 GLU 207 H -0.13 0.01 -0.52 -0.55 8.60 7.43 1qniA1 GLU 207 HA -0.03 0.15 0.53 -0.75 4.29 4.20 1qniA1 GLU 207 HB2 -0.04 -0.06 -0.11 -0.04 2.09 1.84 1qniA1 GLU 207 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.93 1qniA1 GLU 207 HG2 -0.03 0.04 0.08 -0.04 2.34 2.40 1qniA1 GLU 207 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.17 1qniA1 ARG 208 H -0.07 0.39 -0.34 -0.55 8.46 7.89 1qniA1 ARG 208 HA -0.04 0.05 0.29 -0.75 4.34 3.88 1qniA1 ARG 208 HB2 -0.05 0.07 -0.20 -0.04 1.90 1.68 1qniA1 ARG 208 HB3 -0.08 0.05 0.18 -0.04 1.80 1.91 1qniA1 ARG 208 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 1qniA1 ARG 208 HG3 -0.01 -0.11 -0.06 -0.04 1.67 1.45 1qniA1 ARG 208 HD2 -0.26 0.26 0.10 -0.04 3.22 3.29 1qniA1 ARG 208 HD3 -0.07 -0.01 0.12 -0.04 3.22 3.22 1qniA1 ALA 209 H -0.02 0.02 -0.23 -0.55 8.40 7.63 1qniA1 ALA 209 HA -0.02 0.19 0.82 -0.75 4.34 4.58 1qniA1 ALA 209 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 1qniA1 VAL 210 H -0.02 0.02 0.15 -0.55 8.24 7.84 1qniA1 VAL 210 HA -0.02 0.26 0.85 -0.75 4.13 4.46 1qniA1 VAL 210 HB -0.04 0.09 0.01 -0.04 2.12 2.14 1qniA1 VAL 210 HG13 -0.03 -0.02 0.10 -0.04 0.97 0.98 1qniA1 VAL 210 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.74 1qniA1 ASP 211 H -0.02 -0.02 0.12 -0.55 8.40 7.94 1qniA1 ASP 211 HA -0.02 0.14 0.50 -0.75 4.63 4.49 1qniA1 ASP 211 HB2 -0.02 0.01 0.08 -0.04 2.71 2.75 1qniA1 ASP 211 HB3 -0.02 0.08 0.13 -0.04 2.70 2.84 1qniA1 LEU 212 H -0.02 0.18 0.17 -0.55 8.37 8.15 1qniA1 LEU 212 HA -0.02 0.14 0.30 -0.75 4.35 4.02 1qniA1 LEU 212 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 1qniA1 LEU 212 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 1qniA1 LEU 212 HG -0.03 0.04 0.03 -0.04 1.64 1.63 1qniA1 LEU 212 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1qniA1 LEU 212 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 1qniA1 ALA 213 H -0.01 0.06 -0.15 -0.55 8.40 7.75 1qniA1 ALA 213 HA -0.01 0.14 0.34 -0.75 4.34 4.05 1qniA1 ALA 213 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1qniA1 GLY 214 H -0.01 0.15 -0.33 -0.55 8.43 7.70 1qniA1 GLY 214 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 1qniA1 GLY 214 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 1qniA1 THR 215 H 0.00 0.41 -0.23 -0.55 8.28 7.91 1qniA1 THR 215 HA 0.01 -0.11 0.39 -0.75 4.39 3.92 1qniA1 THR 215 HB 0.12 0.01 0.08 -0.04 4.32 4.49 1qniA1 THR 215 HG23 0.05 0.04 -0.20 -0.04 1.22 1.07 1qniA1 MET 216 H -0.01 0.21 -0.71 -0.55 8.47 7.41 1qniA1 MET 216 HA -0.02 0.19 0.84 -0.75 4.52 4.78 1qniA1 MET 216 HB2 -0.02 0.03 0.02 -0.04 2.15 2.14 1qniA1 MET 216 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.05 1qniA1 MET 216 HG2 -0.03 0.02 -0.08 -0.04 2.63 2.50 1qniA1 MET 216 HG3 -0.02 0.01 -0.20 -0.04 2.56 2.31 1qniA1 MET 216 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1qniA1 ARG 217 H -0.01 0.29 -0.19 -0.55 8.46 7.99 1qniA1 ARG 217 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1qniA1 ARG 217 HB2 -0.01 0.05 0.24 -0.04 1.90 2.13 1qniA1 ARG 217 HB3 -0.01 -0.08 0.13 -0.04 1.80 1.80 1qniA1 ARG 217 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1qniA1 ARG 217 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 1qniA1 ARG 217 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1qniA1 ARG 217 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1qniA1 ASN 218 H -0.03 0.05 -0.11 -0.55 8.53 7.90 1qniA1 ASN 218 HA -0.01 0.03 0.50 -0.75 4.76 4.53 1qniA1 ASN 218 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.80 1qniA1 ASN 218 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 1qniA1 ASN 218 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 1qniA1 ASN 218 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 1qniA1 ASP 219 H 0.00 0.08 0.19 -0.55 8.40 8.13 1qniA1 ASP 219 HA -0.00 0.15 0.43 -0.75 4.63 4.45 1qniA1 ASP 219 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 1qniA1 ASP 219 HB3 0.01 -0.01 0.05 -0.04 2.70 2.70 1qniA1 ARG 220 H 0.01 0.08 -0.13 -0.55 8.46 7.86 1qniA1 ARG 220 HA -0.00 0.13 0.85 -0.75 4.34 4.56 1qniA1 ARG 220 HB2 0.05 -0.06 -0.05 -0.04 1.90 1.80 1qniA1 ARG 220 HB3 0.06 0.09 -0.20 -0.04 1.80 1.71 1qniA1 ARG 220 HG2 0.03 -0.00 -0.37 -0.04 1.67 1.28 1qniA1 ARG 220 HG3 0.02 -0.06 -0.41 -0.04 1.67 1.19 1qniA1 ARG 220 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.06 1qniA1 ARG 220 HD3 0.06 0.02 -0.30 -0.04 3.22 2.96 1qniA1 ASP 221 H -0.02 0.59 0.05 -0.55 8.40 8.47 1qniA1 ASP 221 HA -0.33 0.07 0.70 -0.75 4.63 4.31 1qniA1 ASP 221 HB2 -0.13 0.17 0.22 -0.04 2.71 2.93 1qniA1 ASP 221 HB3 -0.46 -0.05 0.18 -0.04 2.70 2.33 1qniA1 TRP 222 H -0.28 0.37 0.25 -0.55 7.97 7.76 1qniA1 TRP 222 HA 0.01 -0.02 0.47 -0.75 4.62 4.33 1qniA1 TRP 222 HB2 0.06 -0.03 -0.36 -0.04 3.23 2.86 1qniA1 TRP 222 HB3 0.04 0.22 -0.35 -0.04 3.23 3.11 1qniA1 TRP 222 HD1 0.04 -0.01 -0.73 -0.04 7.22 6.48 1qniA1 TRP 222 HE1 0.20 0.14 -0.18 -0.04 10.20 10.32 1qniA1 TRP 222 HE3 -0.02 0.13 -0.26 -0.04 7.59 7.41 1qniA1 TRP 222 HZ2 0.02 0.08 -0.64 -0.04 7.44 6.86 1qniA1 TRP 222 HZ3 -0.09 0.04 -0.05 -0.04 7.13 6.99 1qniA1 TRP 222 HH2 -0.12 0.04 -0.03 -0.04 7.19 7.05 1qniA1 VAL 223 H 0.24 0.55 0.15 -0.55 8.24 8.64 1qniA1 VAL 223 HA 0.10 0.26 0.94 -0.75 4.13 4.67 1qniA1 VAL 223 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1qniA1 VAL 223 HG13 -0.12 -0.02 -0.30 -0.04 0.97 0.50 1qniA1 VAL 223 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 1qniA1 VAL 224 H -0.02 0.62 0.23 -0.55 8.24 8.53 1qniA1 VAL 224 HA -0.59 0.20 0.86 -0.75 4.13 3.85 1qniA1 VAL 224 HB -0.65 -0.07 0.05 -0.04 2.12 1.40 1qniA1 VAL 224 HG13 -1.20 0.01 -0.17 -0.04 0.97 -0.43 1qniA1 VAL 224 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 1qniA1 VAL 225 H -0.49 0.64 0.38 -0.55 8.24 8.22 1qniA1 VAL 225 HA -0.35 0.16 1.02 -0.75 4.13 4.21 1qniA1 VAL 225 HB -0.06 -0.00 0.14 -0.04 2.12 2.16 1qniA1 VAL 225 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1qniA1 VAL 225 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.67 1qniA1 PHE 226 H -0.09 0.86 0.44 -0.55 8.34 8.99 1qniA1 PHE 226 HA 0.01 0.33 0.94 -0.75 4.62 5.14 1qniA1 PHE 226 HB2 -0.20 -0.09 0.10 -0.04 3.15 2.92 1qniA1 PHE 226 HB3 -0.02 -0.00 -0.13 -0.04 3.06 2.87 1qniA1 PHE 226 HD2 -0.43 0.01 -0.24 -0.04 7.28 6.58 1qniA1 PHE 226 HE2 -0.50 0.01 -0.20 -0.04 7.38 6.65 1qniA1 PHE 226 HZ -0.24 0.03 -0.17 -0.04 7.32 6.90 1qniA1 ASN 227 H 0.13 0.77 0.25 -0.55 8.53 9.13 1qniA1 ASN 227 HA -0.14 0.11 0.76 -0.75 4.76 4.73 1qniA1 ASN 227 HB2 -0.86 0.14 0.09 -0.04 2.88 2.21 1qniA1 ASN 227 HB3 -0.09 0.01 0.31 -0.04 2.79 2.98 1qniA1 ASN 227 HD21 -0.29 -0.03 -0.00 -0.04 7.03 6.67 1qniA1 ASN 227 HD22 -1.24 0.09 -0.00 -0.04 7.74 6.54 1qniA1 VAL 228 H -0.01 0.61 0.22 -0.55 8.24 8.50 1qniA1 VAL 228 HA -0.06 0.04 0.31 -0.75 4.13 3.66 1qniA1 VAL 228 HB 0.09 0.11 0.09 -0.04 2.12 2.38 1qniA1 VAL 228 HG13 0.28 -0.02 -0.09 -0.04 0.97 1.10 1qniA1 VAL 228 HG23 0.17 0.03 -0.15 -0.04 0.95 0.96 1qniA1 GLU 229 H -0.12 0.24 -0.01 -0.55 8.60 8.17 1qniA1 GLU 229 HA -0.01 0.07 0.38 -0.75 4.29 3.98 1qniA1 GLU 229 HB2 -0.16 -0.03 0.15 -0.04 2.09 2.01 1qniA1 GLU 229 HB3 -0.12 0.04 0.01 -0.04 1.99 1.88 1qniA1 GLU 229 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1qniA1 GLU 229 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1qniA1 ARG 230 H -0.08 0.16 -0.28 -0.55 8.46 7.71 1qniA1 ARG 230 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1qniA1 ARG 230 HB2 0.06 0.14 0.10 -0.04 1.90 2.16 1qniA1 ARG 230 HB3 0.13 -0.01 -0.04 -0.04 1.80 1.83 1qniA1 ARG 230 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1qniA1 ARG 230 HG3 -0.07 -0.10 0.02 -0.04 1.67 1.47 1qniA1 ARG 230 HD2 0.00 0.23 0.10 -0.04 3.22 3.51 1qniA1 ARG 230 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.09 1qniA1 ILE 231 H -0.12 0.39 -0.17 -0.55 8.25 7.79 1qniA1 ILE 231 HA -0.49 0.07 0.48 -0.75 4.18 3.48 1qniA1 ILE 231 HB -0.78 0.04 0.08 -0.04 1.89 1.19 1qniA1 ILE 231 HG12 -0.46 -0.05 -0.05 -0.04 1.49 0.88 1qniA1 ILE 231 HG13 -0.08 0.34 0.05 -0.04 1.21 1.49 1qniA1 ILE 231 HG23 -1.55 -0.01 -0.18 -0.04 0.93 -0.85 1qniA1 ILE 231 HD13 -0.12 -0.02 -0.20 -0.04 0.88 0.50 1qniA1 ALA 232 H -0.22 0.64 -0.06 -0.55 8.40 8.22 1qniA1 ALA 232 HA -0.23 0.06 0.42 -0.75 4.34 3.84 1qniA1 ALA 232 HB3 0.10 0.01 0.04 -0.04 1.41 1.53 1qniA1 ALA 233 H -0.04 0.36 -0.24 -0.55 8.40 7.94 1qniA1 ALA 233 HA 0.02 0.02 0.39 -0.75 4.34 4.01 1qniA1 ALA 233 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 1qniA1 ALA 234 H 0.02 0.43 -0.26 -0.55 8.40 8.04 1qniA1 ALA 234 HA 0.09 -0.00 0.40 -0.75 4.34 4.08 1qniA1 ALA 234 HB3 0.15 0.06 0.12 -0.04 1.41 1.70 1qniA1 VAL 235 H -0.12 0.39 -0.31 -0.55 8.24 7.65 1qniA1 VAL 235 HA 0.15 0.04 0.28 -0.75 4.13 3.86 1qniA1 VAL 235 HB -0.08 0.05 0.11 -0.04 2.12 2.16 1qniA1 VAL 235 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.70 1qniA1 VAL 235 HG23 -0.38 0.10 -0.02 -0.04 0.95 0.60 1qniA1 LYS 236 H 0.03 0.59 -0.13 -0.55 8.42 8.36 1qniA1 LYS 236 HA 0.08 0.02 0.41 -0.75 4.32 4.07 1qniA1 LYS 236 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1qniA1 LYS 236 HB3 0.04 0.10 0.15 -0.04 1.79 2.04 1qniA1 LYS 236 HG2 0.04 0.02 -0.24 -0.04 1.46 1.25 1qniA1 LYS 236 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 1qniA1 LYS 236 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.63 1qniA1 LYS 236 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1qniA1 LYS 236 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 1qniA1 LYS 236 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1qniA1 ALA 237 H 0.07 0.47 -0.23 -0.55 8.40 8.16 1qniA1 ALA 237 HA 0.05 0.04 0.48 -0.75 4.34 4.15 1qniA1 ALA 237 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1qniA1 GLY 238 H 0.19 0.39 -0.83 -0.55 8.43 7.63 1qniA1 GLY 238 HA2 0.25 0.07 0.28 -0.51 4.01 4.10 1qniA1 GLY 238 HA3 -0.03 0.01 0.43 -0.51 4.01 3.91 1qniA1 ASN 239 H 0.11 0.43 -0.23 -0.55 8.53 8.28 1qniA1 ASN 239 HA -0.08 0.12 0.73 -0.75 4.76 4.77 1qniA1 ASN 239 HB2 0.10 -0.01 0.20 -0.04 2.88 3.13 1qniA1 ASN 239 HB3 0.07 -0.07 0.10 -0.04 2.79 2.85 1qniA1 ASN 239 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1qniA1 ASN 239 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 1qniA1 PHE 240 H -0.41 0.52 0.12 -0.55 8.34 8.02 1qniA1 PHE 240 HA 0.00 0.06 0.57 -0.75 4.62 4.50 1qniA1 PHE 240 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.08 1qniA1 PHE 240 HB3 -0.04 0.05 -0.38 -0.04 3.06 2.65 1qniA1 PHE 240 HD2 0.01 0.06 -0.34 -0.04 7.28 6.97 1qniA1 PHE 240 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 1qniA1 PHE 240 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.26 1qniA1 LYS 241 H 0.24 0.59 0.37 -0.55 8.42 9.06 1qniA1 LYS 241 HA 0.06 0.18 0.90 -0.75 4.32 4.71 1qniA1 LYS 241 HB2 0.08 0.00 0.04 -0.04 1.87 1.94 1qniA1 LYS 241 HB3 0.06 0.01 0.16 -0.04 1.79 1.98 1qniA1 LYS 241 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1qniA1 LYS 241 HG3 0.02 -0.04 -0.34 -0.04 1.46 1.06 1qniA1 LYS 241 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 1qniA1 LYS 241 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1qniA1 LYS 241 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.91 1qniA1 LYS 241 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1qniA1 THR 242 H 0.08 0.20 0.21 -0.55 8.28 8.22 1qniA1 THR 242 HA 0.10 0.28 0.85 -0.75 4.39 4.87 1qniA1 THR 242 HB 0.07 0.29 0.03 -0.04 4.32 4.68 1qniA1 THR 242 HG23 0.18 0.03 -0.31 -0.04 1.22 1.07 1qniA1 ILE 243 H 0.05 0.28 0.09 -0.55 8.25 8.13 1qniA1 ILE 243 HA 0.04 0.17 0.95 -0.75 4.18 4.58 1qniA1 ILE 243 HB 0.04 -0.01 0.00 -0.04 1.89 1.89 1qniA1 ILE 243 HG12 0.04 0.06 -0.20 -0.04 1.49 1.35 1qniA1 ILE 243 HG13 0.05 -0.06 -0.49 -0.04 1.21 0.66 1qniA1 ILE 243 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 1qniA1 ILE 243 HD13 0.05 0.01 -0.15 -0.04 0.88 0.74 1qniA1 GLY 244 H 0.03 0.14 0.11 -0.55 8.43 8.17 1qniA1 GLY 244 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1qniA1 GLY 244 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 1qniA1 ASP 245 H 0.03 0.08 0.18 -0.55 8.40 8.13 1qniA1 ASP 245 HA 0.02 0.17 0.55 -0.75 4.63 4.62 1qniA1 ASP 245 HB2 0.02 -0.01 0.08 -0.04 2.71 2.75 1qniA1 ASP 245 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1qniA1 SER 246 H 0.03 0.36 -0.25 -0.55 8.46 8.05 1qniA1 SER 246 HA 0.02 0.14 0.86 -0.75 4.49 4.75 1qniA1 SER 246 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 1qniA1 SER 246 HB3 0.03 0.14 0.10 -0.04 3.93 4.15 1qniA1 LYS 247 H 0.02 0.14 0.15 -0.55 8.42 8.17 1qniA1 LYS 247 HA 0.06 0.18 0.59 -0.75 4.32 4.40 1qniA1 LYS 247 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 1qniA1 LYS 247 HB3 0.05 0.02 0.10 -0.04 1.79 1.91 1qniA1 LYS 247 HG2 0.02 0.00 -0.00 -0.04 1.46 1.45 1qniA1 LYS 247 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1qniA1 LYS 247 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1qniA1 LYS 247 HD3 0.04 0.07 -0.20 -0.04 1.68 1.55 1qniA1 LYS 247 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1qniA1 LYS 247 HE3 0.02 0.06 -0.08 -0.04 2.99 2.95 1qniA1 VAL 248 H 0.01 -0.10 -0.29 -0.55 8.24 7.31 1qniA1 VAL 248 HA -0.05 0.15 0.33 -0.75 4.13 3.81 1qniA1 VAL 248 HB -0.01 -0.06 -0.08 -0.04 2.12 1.93 1qniA1 VAL 248 HG13 -0.04 0.07 -0.34 -0.04 0.97 0.62 1qniA1 VAL 248 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1qniA1 PRO 249 HA -0.35 0.14 0.51 -0.51 4.44 4.23 1qniA1 PRO 249 HB2 -0.31 -0.07 0.17 -0.04 2.28 2.03 1qniA1 PRO 249 HB3 -1.57 0.01 0.05 -0.04 2.02 0.46 1qniA1 PRO 249 HG2 -0.39 0.03 0.12 -0.04 2.03 1.75 1qniA1 PRO 249 HG3 -0.82 0.07 0.07 -0.04 2.03 1.31 1qniA1 PRO 249 HD2 -0.11 0.29 0.22 -0.04 3.68 4.04 1qniA1 PRO 249 HD3 -0.14 0.13 0.23 -0.04 3.65 3.83 1qniA1 VAL 250 H 0.14 0.50 0.34 -0.55 8.24 8.67 1qniA1 VAL 250 HA 0.04 0.22 1.09 -0.75 4.13 4.72 1qniA1 VAL 250 HB 0.09 0.01 -0.08 -0.04 2.12 2.10 1qniA1 VAL 250 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 1qniA1 VAL 250 HG23 0.05 0.05 -0.25 -0.04 0.95 0.76 1qniA1 VAL 251 H -0.04 0.60 0.37 -0.55 8.24 8.62 1qniA1 VAL 251 HA 0.01 0.17 0.96 -0.75 4.13 4.51 1qniA1 VAL 251 HB -0.62 -0.00 0.07 -0.04 2.12 1.52 1qniA1 VAL 251 HG13 -0.29 0.05 -0.10 -0.04 0.97 0.58 1qniA1 VAL 251 HG23 -0.50 0.01 -0.07 -0.04 0.95 0.35 1qniA1 ASP 252 H 0.14 0.20 0.16 -0.55 8.40 8.35 1qniA1 ASP 252 HA 0.08 0.07 0.83 -0.75 4.63 4.85 1qniA1 ASP 252 HB2 0.07 0.03 0.07 -0.04 2.71 2.84 1qniA1 ASP 252 HB3 0.11 0.03 0.13 -0.04 2.70 2.94 1qniA1 GLY 253 H 0.14 0.55 0.23 -0.55 8.43 8.81 1qniA1 GLY 253 HA2 0.27 0.06 0.81 -0.51 4.01 4.63 1qniA1 GLY 253 HA3 0.22 -0.00 0.25 -0.51 4.01 3.97 1qniA1 ARG 254 H 0.10 -0.01 -0.20 -0.55 8.46 7.79 1qniA1 ARG 254 HA 0.12 0.01 0.49 -0.75 4.34 4.20 1qniA1 ARG 254 HB2 0.00 -0.01 -0.07 -0.04 1.90 1.78 1qniA1 ARG 254 HB3 0.01 0.00 -0.11 -0.04 1.80 1.66 1qniA1 ARG 254 HG2 0.11 -0.01 -0.55 -0.04 1.67 1.19 1qniA1 ARG 254 HG3 0.06 -0.04 -0.44 -0.04 1.67 1.21 1qniA1 ARG 254 HD2 -0.18 0.00 -0.12 -0.04 3.22 2.89 1qniA1 ARG 254 HD3 -0.41 0.12 -0.15 -0.04 3.22 2.74 1qniA1 GLY 255 H -0.16 0.03 0.09 -0.55 8.43 7.84 1qniA1 GLY 255 HA2 -0.17 -0.01 0.30 -0.51 4.01 3.62 1qniA1 GLY 255 HA3 -0.06 0.02 0.33 -0.51 4.01 3.79 1qniA1 GLU 256 H -0.04 0.07 0.13 -0.55 8.60 8.21 1qniA1 GLU 256 HA -0.04 0.06 0.55 -0.75 4.29 4.10 1qniA1 GLU 256 HB2 -0.04 -0.03 0.20 -0.04 2.09 2.18 1qniA1 GLU 256 HB3 -0.05 0.03 0.02 -0.04 1.99 1.96 1qniA1 GLU 256 HG2 -0.06 0.05 0.04 -0.04 2.34 2.32 1qniA1 GLU 256 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.22 1qniA1 SER 257 H -0.03 0.34 0.26 -0.55 8.46 8.49 1qniA1 SER 257 HA -0.08 0.15 0.84 -0.75 4.49 4.65 1qniA1 SER 257 HB2 0.07 0.21 -0.30 -0.04 3.95 3.89 1qniA1 SER 257 HB3 0.07 0.05 -0.04 -0.04 3.93 3.98 1qniA1 GLU 258 H -0.36 0.19 0.18 -0.55 8.60 8.06 1qniA1 GLU 258 HA -0.05 0.19 0.58 -0.75 4.29 4.25 1qniA1 GLU 258 HB2 -0.15 0.03 0.13 -0.04 2.09 2.06 1qniA1 GLU 258 HB3 -0.23 0.01 0.11 -0.04 1.99 1.85 1qniA1 GLU 258 HG2 -1.14 -0.05 0.10 -0.04 2.34 1.21 1qniA1 GLU 258 HG3 -0.89 0.01 -0.29 -0.04 2.34 1.13 1qniA1 PHE 259 H -0.20 0.01 -0.14 -0.55 8.34 7.45 1qniA1 PHE 259 HA 0.06 0.08 0.57 -0.75 4.62 4.58 1qniA1 PHE 259 HB2 0.05 0.06 -0.01 -0.04 3.15 3.21 1qniA1 PHE 259 HB3 0.04 -0.04 -0.05 -0.04 3.06 2.97 1qniA1 PHE 259 HD2 -0.02 0.14 -0.15 -0.04 7.28 7.21 1qniA1 PHE 259 HE2 -0.03 0.09 -0.00 -0.04 7.38 7.39 1qniA1 PHE 259 HZ -0.02 0.07 0.04 -0.04 7.32 7.37 1qniA1 THR 260 H 0.12 0.11 -0.14 -0.55 8.28 7.82 1qniA1 THR 260 HA 0.03 0.40 1.19 -0.75 4.39 5.26 1qniA1 THR 260 HB -0.68 -0.09 -0.00 -0.04 4.32 3.51 1qniA1 THR 260 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.91 1qniA1 ARG 261 H -0.47 0.34 0.26 -0.55 8.46 8.04 1qniA1 ARG 261 HA -0.35 0.14 0.74 -0.75 4.34 4.12 1qniA1 ARG 261 HB2 -0.82 0.01 -0.08 -0.04 1.90 0.98 1qniA1 ARG 261 HB3 -0.42 -0.07 -0.01 -0.04 1.80 1.26 1qniA1 ARG 261 HG2 -0.81 -0.06 -0.16 -0.04 1.67 0.61 1qniA1 ARG 261 HG3 -0.41 -0.04 -0.00 -0.04 1.67 1.18 1qniA1 ARG 261 HD2 -0.44 0.19 0.23 -0.04 3.22 3.15 1qniA1 ARG 261 HD3 -1.38 -0.03 -0.27 -0.04 3.22 1.50 1qniA1 TYR 262 H -0.11 0.21 0.07 -0.55 8.29 7.91 1qniA1 TYR 262 HA -0.38 0.25 0.96 -0.75 4.56 4.63 1qniA1 TYR 262 HB2 -0.53 -0.01 0.15 -0.04 3.06 2.64 1qniA1 TYR 262 HB3 -0.95 0.01 -0.09 -0.04 2.98 1.90 1qniA1 TYR 262 HD2 -1.58 0.01 -0.13 -0.04 7.15 5.42 1qniA1 TYR 262 HE2 -0.24 0.20 -0.06 -0.04 6.85 6.71 1qniA1 ILE 263 H -0.09 0.57 0.20 -0.55 8.25 8.39 1qniA1 ILE 263 HA -0.01 0.08 0.54 -0.75 4.18 4.04 1qniA1 ILE 263 HB 0.00 -0.05 0.16 -0.04 1.89 1.96 1qniA1 ILE 263 HG12 -0.08 0.04 -0.07 -0.04 1.49 1.34 1qniA1 ILE 263 HG13 -0.12 0.03 -0.07 -0.04 1.21 1.01 1qniA1 ILE 263 HG23 0.01 0.03 -0.21 -0.04 0.93 0.73 1qniA1 ILE 263 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1qniA1 PRO 264 HA 0.24 0.23 0.54 -0.51 4.44 4.95 1qniA1 PRO 264 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.26 1qniA1 PRO 264 HB3 0.15 0.06 0.07 -0.04 2.02 2.26 1qniA1 PRO 264 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 1qniA1 PRO 264 HG3 0.05 0.00 0.08 -0.04 2.03 2.13 1qniA1 PRO 264 HD2 0.03 -0.05 0.23 -0.04 3.68 3.85 1qniA1 PRO 264 HD3 0.06 0.32 0.26 -0.04 3.65 4.25 1qniA1 VAL 265 H 0.12 0.22 -0.20 -0.55 8.24 7.83 1qniA1 VAL 265 HA 0.04 0.22 0.80 -0.75 4.13 4.43 1qniA1 VAL 265 HB 0.05 -0.08 -0.12 -0.04 2.12 1.93 1qniA1 VAL 265 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 1qniA1 VAL 265 HG23 0.05 0.06 -0.25 -0.04 0.95 0.77 1qniA1 PRO 266 HA 0.00 0.03 0.48 -0.51 4.44 4.44 1qniA1 PRO 266 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 1qniA1 PRO 266 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1qniA1 PRO 266 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.02 1qniA1 PRO 266 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1qniA1 PRO 266 HD2 -0.00 0.08 0.08 -0.04 3.68 3.80 1qniA1 PRO 266 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 1qniA1 LYS 267 H -0.01 0.42 0.31 -0.55 8.42 8.59 1qniA1 LYS 267 HA -0.02 -0.13 0.42 -0.75 4.32 3.84 1qniA1 LYS 267 HB2 -0.02 -0.07 -0.06 -0.04 1.87 1.68 1qniA1 LYS 267 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.61 1qniA1 LYS 267 HG2 -0.02 0.09 0.05 -0.04 1.46 1.54 1qniA1 LYS 267 HG3 -0.01 0.12 0.18 -0.04 1.46 1.71 1qniA1 LYS 267 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 1qniA1 LYS 267 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 1qniA1 LYS 267 HE2 -0.02 0.30 -0.05 -0.04 2.99 3.18 1qniA1 LYS 267 HE3 -0.01 -0.13 -0.05 -0.04 2.99 2.76 1qniA1 ASN 268 H -0.03 0.06 0.13 -0.55 8.53 8.14 1qniA1 ASN 268 HA 0.04 -0.03 0.52 -0.75 4.76 4.54 1qniA1 ASN 268 HB2 -0.04 -0.01 -0.07 -0.04 2.88 2.72 1qniA1 ASN 268 HB3 -0.04 -0.06 0.25 -0.04 2.79 2.90 1qniA1 ASN 268 HD21 0.02 0.08 -0.05 -0.04 7.03 7.04 1qniA1 ASN 268 HD22 -0.11 -0.11 0.03 -0.04 7.74 7.50 1qniA1 PRO 269 HA 0.02 0.27 0.40 -0.51 4.44 4.62 1qniA1 PRO 269 HB2 0.02 -0.09 -0.14 -0.04 2.28 2.02 1qniA1 PRO 269 HB3 0.01 0.03 -0.19 -0.04 2.02 1.84 1qniA1 PRO 269 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.06 1qniA1 PRO 269 HG3 0.00 -0.09 -0.07 -0.04 2.03 1.84 1qniA1 PRO 269 HD2 -0.04 -0.03 0.21 -0.04 3.68 3.79 1qniA1 PRO 269 HD3 -0.01 0.26 -0.41 -0.04 3.65 3.45 1qniA1 HIS 270 H 0.05 0.44 0.30 -0.55 8.41 8.66 1qniA1 HIS 270 HA 0.03 0.10 0.97 -0.75 4.63 4.98 1qniA1 HIS 270 HB2 -0.09 0.10 0.06 -0.04 3.26 3.29 1qniA1 HIS 270 HB3 -0.18 -0.02 0.38 -0.04 3.20 3.33 1qniA1 HIS 270 HD2 -0.62 0.01 0.02 -0.04 6.97 6.34 1qniA1 HIS 270 HE1 0.34 -0.02 -0.05 -0.04 7.75 7.97 1qniA1 GLY 271 H -0.21 0.43 0.40 -0.55 8.43 8.50 1qniA1 GLY 271 HA2 -0.22 -0.01 0.59 -0.51 4.01 3.86 1qniA1 GLY 271 HA3 -0.30 0.10 0.58 -0.51 4.01 3.88 1qniA1 LEU 272 H 0.05 0.17 0.12 -0.55 8.37 8.16 1qniA1 LEU 272 HA 0.07 0.38 0.79 -0.75 4.35 4.84 1qniA1 LEU 272 HB2 -0.02 0.04 -0.29 -0.04 1.64 1.33 1qniA1 LEU 272 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.41 1qniA1 LEU 272 HG 0.01 0.04 -0.32 -0.04 1.64 1.32 1qniA1 LEU 272 HD13 -0.13 0.03 -0.46 -0.04 0.93 0.33 1qniA1 LEU 272 HD23 -0.11 -0.01 -0.42 -0.04 0.89 0.30 1qniA1 ASN 273 H 0.21 0.63 0.24 -0.55 8.53 9.05 1qniA1 ASN 273 HA 0.25 0.21 1.10 -0.75 4.76 5.56 1qniA1 ASN 273 HB2 0.30 -0.08 -0.04 -0.04 2.88 3.02 1qniA1 ASN 273 HB3 0.34 0.07 0.07 -0.04 2.79 3.23 1qniA1 ASN 273 HD21 0.27 -0.08 0.07 -0.04 7.03 7.25 1qniA1 ASN 273 HD22 0.23 0.06 0.08 -0.04 7.74 8.06 1qniA1 THR 274 H 0.33 0.20 0.22 -0.55 8.28 8.49 1qniA1 THR 274 HA 0.27 0.35 1.03 -0.75 4.39 5.29 1qniA1 THR 274 HB 0.28 0.01 0.17 -0.04 4.32 4.74 1qniA1 THR 274 HG23 0.12 0.06 -0.03 -0.04 1.22 1.34 1qniA1 SER 275 H -0.12 0.32 0.26 -0.55 8.46 8.37 1qniA1 SER 275 HA -1.86 0.16 0.53 -0.75 4.49 2.56 1qniA1 SER 275 HB2 -0.56 -0.06 0.07 -0.04 3.95 3.36 1qniA1 SER 275 HB3 -0.82 0.07 0.04 -0.04 3.93 3.17 1qniA1 PRO 276 HA -0.16 0.22 0.38 -0.51 4.44 4.36 1qniA1 PRO 276 HB2 -0.14 -0.02 0.09 -0.04 2.28 2.18 1qniA1 PRO 276 HB3 -0.06 0.24 0.19 -0.04 2.02 2.35 1qniA1 PRO 276 HG2 0.00 -0.17 0.12 -0.04 2.03 1.94 1qniA1 PRO 276 HG3 0.03 0.30 0.23 -0.04 2.03 2.55 1qniA1 PRO 276 HD2 -0.41 -0.04 0.23 -0.04 3.68 3.42 1qniA1 PRO 276 HD3 -0.98 0.12 0.30 -0.04 3.65 3.05 1qniA1 ASP 277 H -0.29 0.01 -0.16 -0.55 8.40 7.41 1qniA1 ASP 277 HA -0.26 0.19 0.44 -0.75 4.63 4.24 1qniA1 ASP 277 HB2 -0.21 0.06 0.07 -0.04 2.71 2.58 1qniA1 ASP 277 HB3 -0.17 0.06 0.08 -0.04 2.70 2.63 1qniA1 GLY 278 H -0.45 0.37 -0.73 -0.55 8.43 7.08 1qniA1 GLY 278 HA2 -0.28 0.09 0.25 -0.51 4.01 3.57 1qniA1 GLY 278 HA3 -0.43 0.12 0.41 -0.51 4.01 3.60 1qniA1 LYS 279 H -0.39 0.00 -0.25 -0.55 8.42 7.23 1qniA1 LYS 279 HA -0.31 0.25 1.10 -0.75 4.32 4.60 1qniA1 LYS 279 HB2 -0.56 -0.07 0.15 -0.04 1.87 1.35 1qniA1 LYS 279 HB3 -0.34 0.13 -0.10 -0.04 1.79 1.44 1qniA1 LYS 279 HG2 -0.48 -0.06 -0.16 -0.04 1.46 0.72 1qniA1 LYS 279 HG3 -1.43 -0.02 -0.16 -0.04 1.46 -0.19 1qniA1 LYS 279 HD2 -0.38 -0.01 -0.04 -0.04 1.69 1.22 1qniA1 LYS 279 HD3 -0.26 0.07 -0.06 -0.04 1.68 1.39 1qniA1 LYS 279 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.71 1qniA1 LYS 279 HE3 -0.12 -0.04 -0.06 -0.04 2.99 2.73 1qniA1 TYR 280 H -0.23 0.10 0.03 -0.55 8.29 7.64 1qniA1 TYR 280 HA -0.09 0.39 1.07 -0.75 4.56 5.18 1qniA1 TYR 280 HB2 -0.08 -0.13 -0.01 -0.04 3.06 2.80 1qniA1 TYR 280 HB3 0.05 0.08 -0.14 -0.04 2.98 2.93 1qniA1 TYR 280 HD2 -0.07 0.03 -0.14 -0.04 7.15 6.93 1qniA1 TYR 280 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 1qniA1 PHE 281 H 0.25 0.71 0.23 -0.55 8.34 8.98 1qniA1 PHE 281 HA 0.13 0.18 0.69 -0.75 4.62 4.86 1qniA1 PHE 281 HB2 0.06 -0.00 0.07 -0.04 3.15 3.23 1qniA1 PHE 281 HB3 0.06 0.04 -0.15 -0.04 3.06 2.97 1qniA1 PHE 281 HD2 0.04 0.05 -0.22 -0.04 7.28 7.11 1qniA1 PHE 281 HE2 0.04 0.03 -0.41 -0.04 7.38 7.00 1qniA1 PHE 281 HZ 0.08 -0.09 -0.40 -0.04 7.32 6.88 1qniA1 ILE 282 H 0.35 0.84 0.19 -0.55 8.25 9.08 1qniA1 ILE 282 HA 0.19 0.40 1.19 -0.75 4.18 5.20 1qniA1 ILE 282 HB 0.34 -0.03 0.06 -0.04 1.89 2.21 1qniA1 ILE 282 HG12 0.23 0.03 -0.19 -0.04 1.49 1.52 1qniA1 ILE 282 HG13 0.33 -0.08 -0.34 -0.04 1.21 1.08 1qniA1 ILE 282 HG23 0.24 -0.00 -0.36 -0.04 0.93 0.77 1qniA1 ILE 282 HD13 0.47 -0.01 -0.19 -0.04 0.88 1.10 1qniA1 ALA 283 H 0.09 0.65 0.31 -0.55 8.40 8.90 1qniA1 ALA 283 HA 0.05 0.34 0.94 -0.75 4.34 4.91 1qniA1 ALA 283 HB3 0.03 -0.00 -0.02 -0.04 1.41 1.38 1qniA1 ASN 284 H 0.00 0.63 0.20 -0.55 8.53 8.82 1qniA1 ASN 284 HA -0.00 0.05 0.74 -0.75 4.76 4.79 1qniA1 ASN 284 HB2 -0.06 -0.06 0.16 -0.04 2.88 2.89 1qniA1 ASN 284 HB3 -0.02 0.13 -0.45 -0.04 2.79 2.41 1qniA1 ASN 284 HD21 0.08 -0.11 -0.27 -0.04 7.03 6.70 1qniA1 ASN 284 HD22 0.02 0.32 -0.17 -0.04 7.74 7.87 1qniA1 GLY 285 H -0.03 0.47 0.34 -0.55 8.43 8.65 1qniA1 GLY 285 HA2 -0.02 0.12 0.29 -0.51 4.01 3.89 1qniA1 GLY 285 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 1qniA1 LYS 286 H -0.02 0.49 -0.05 -0.55 8.42 8.28 1qniA1 LYS 286 HA -0.04 -0.12 0.22 -0.75 4.32 3.63 1qniA1 LYS 286 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.77 1qniA1 LYS 286 HB3 -0.05 0.12 0.15 -0.04 1.79 1.96 1qniA1 LYS 286 HG2 -0.12 -0.03 -0.08 -0.04 1.46 1.18 1qniA1 LYS 286 HG3 -0.16 -0.10 -0.06 -0.04 1.46 1.10 1qniA1 LYS 286 HD2 -0.33 -0.09 -0.02 -0.04 1.69 1.22 1qniA1 LYS 286 HD3 -0.25 -0.02 0.01 -0.04 1.68 1.39 1qniA1 LYS 286 HE2 -0.12 0.39 0.12 -0.04 2.99 3.34 1qniA1 LYS 286 HE3 -0.17 -0.08 0.01 -0.04 2.99 2.71 1qniA1 LEU 287 H -0.04 0.41 0.34 -0.55 8.37 8.53 1qniA1 LEU 287 HA -0.03 -0.08 0.43 -0.75 4.35 3.92 1qniA1 LEU 287 HB2 -0.03 0.21 0.02 -0.04 1.64 1.80 1qniA1 LEU 287 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.59 1qniA1 LEU 287 HG -0.07 0.03 0.04 -0.04 1.64 1.60 1qniA1 LEU 287 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1qniA1 LEU 287 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.77 1qniA1 SER 288 H -0.02 0.82 -0.57 -0.55 8.46 8.14 1qniA1 SER 288 HA -0.02 0.14 0.80 -0.75 4.49 4.66 1qniA1 SER 288 HB2 -0.02 -0.01 -0.23 -0.04 3.95 3.65 1qniA1 SER 288 HB3 -0.02 0.08 -0.00 -0.04 3.93 3.95 1qniA1 PRO 289 HA -0.03 0.24 0.54 -0.51 4.44 4.68 1qniA1 PRO 289 HB2 -0.03 -0.13 0.13 -0.04 2.28 2.22 1qniA1 PRO 289 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.94 1qniA1 PRO 289 HG2 -0.02 0.01 -0.09 -0.04 2.03 1.89 1qniA1 PRO 289 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1qniA1 PRO 289 HD2 -0.02 0.08 0.15 -0.04 3.68 3.86 1qniA1 PRO 289 HD3 -0.01 0.19 0.15 -0.04 3.65 3.93 1qniA1 THR 290 H -0.05 0.41 -0.97 -0.55 8.28 7.12 1qniA1 THR 290 HA -0.14 0.21 1.15 -0.75 4.39 4.86 1qniA1 THR 290 HB -0.12 0.03 -0.06 -0.04 4.32 4.13 1qniA1 THR 290 HG23 -0.05 -0.03 -0.33 -0.04 1.22 0.77 1qniA1 VAL 291 H -0.20 0.48 0.16 -0.55 8.24 8.14 1qniA1 VAL 291 HA -0.07 0.12 0.79 -0.75 4.13 4.22 1qniA1 VAL 291 HB -0.42 0.03 -0.12 -0.04 2.12 1.56 1qniA1 VAL 291 HG13 -0.10 -0.03 -0.34 -0.04 0.97 0.45 1qniA1 VAL 291 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1qniA1 SER 292 H -0.01 0.70 0.27 -0.55 8.46 8.87 1qniA1 SER 292 HA -0.10 0.28 1.11 -0.75 4.49 5.02 1qniA1 SER 292 HB2 0.01 -0.06 0.15 -0.04 3.95 4.00 1qniA1 SER 292 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.88 1qniA1 VAL 293 H -0.11 0.76 0.25 -0.55 8.24 8.59 1qniA1 VAL 293 HA 0.08 0.16 0.91 -0.75 4.13 4.52 1qniA1 VAL 293 HB -0.15 -0.07 0.17 -0.04 2.12 2.03 1qniA1 VAL 293 HG13 -0.34 -0.01 -0.22 -0.04 0.97 0.35 1qniA1 VAL 293 HG23 0.10 0.01 -0.24 -0.04 0.95 0.78 1qniA1 ILE 294 H 0.15 0.78 0.29 -0.55 8.25 8.91 1qniA1 ILE 294 HA 0.07 0.22 0.63 -0.75 4.18 4.35 1qniA1 ILE 294 HB 0.25 -0.03 0.13 -0.04 1.89 2.20 1qniA1 ILE 294 HG12 0.05 0.03 -0.19 -0.04 1.49 1.34 1qniA1 ILE 294 HG13 0.08 0.02 -0.16 -0.04 1.21 1.10 1qniA1 ILE 294 HG23 0.12 -0.02 -0.31 -0.04 0.93 0.68 1qniA1 ILE 294 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 1qniA1 ALA 295 H 0.09 0.78 0.31 -0.55 8.40 9.04 1qniA1 ALA 295 HA 0.17 0.24 0.82 -0.75 4.34 4.81 1qniA1 ALA 295 HB3 0.10 0.01 0.17 -0.04 1.41 1.64 1qniA1 ILE 296 H -0.13 0.49 0.12 -0.55 8.25 8.18 1qniA1 ILE 296 HA -0.10 0.07 0.31 -0.75 4.18 3.71 1qniA1 ILE 296 HB -0.22 0.09 0.01 -0.04 1.89 1.72 1qniA1 ILE 296 HG12 -1.00 0.00 -0.20 -0.04 1.49 0.25 1qniA1 ILE 296 HG13 -0.43 0.06 -0.28 -0.04 1.21 0.51 1qniA1 ILE 296 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.78 1qniA1 ILE 296 HD13 -0.77 -0.01 -0.35 -0.04 0.88 -0.30 1qniA1 ASP 297 H -0.08 0.14 -0.28 -0.55 8.40 7.63 1qniA1 ASP 297 HA -0.02 0.09 0.41 -0.75 4.63 4.35 1qniA1 ASP 297 HB2 -0.08 0.01 0.09 -0.04 2.71 2.69 1qniA1 ASP 297 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 1qniA1 LYS 298 H -0.00 0.37 -0.35 -0.55 8.42 7.89 1qniA1 LYS 298 HA 0.02 0.14 0.69 -0.75 4.32 4.41 1qniA1 LYS 298 HB2 0.02 0.12 0.02 -0.04 1.87 1.98 1qniA1 LYS 298 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1qniA1 LYS 298 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.31 1qniA1 LYS 298 HG3 0.03 -0.08 -0.02 -0.04 1.46 1.35 1qniA1 LYS 298 HD2 0.04 0.15 -0.01 -0.04 1.69 1.83 1qniA1 LYS 298 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.55 1qniA1 LYS 298 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.87 1qniA1 LYS 298 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.95 1qniA1 LEU 299 H -0.02 0.37 -0.46 -0.55 8.37 7.70 1qniA1 LEU 299 HA -0.02 0.08 0.37 -0.75 4.35 4.04 1qniA1 LEU 299 HB2 -0.33 0.16 0.08 -0.04 1.64 1.51 1qniA1 LEU 299 HB3 -0.74 -0.01 -0.07 -0.04 1.64 0.78 1qniA1 LEU 299 HG -0.09 0.07 -0.03 -0.04 1.64 1.55 1qniA1 LEU 299 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.54 1qniA1 LEU 299 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1qniA1 ASP 300 H 0.11 0.23 -0.23 -0.55 8.40 7.96 1qniA1 ASP 300 HA 0.24 0.07 0.33 -0.75 4.63 4.52 1qniA1 ASP 300 HB2 0.09 0.04 0.07 -0.04 2.71 2.87 1qniA1 ASP 300 HB3 0.09 0.05 -0.06 -0.04 2.70 2.73 1qniA1 ASP 301 H 0.06 0.15 -0.28 -0.55 8.40 7.79 1qniA1 ASP 301 HA 0.05 0.09 0.35 -0.75 4.63 4.37 1qniA1 ASP 301 HB2 0.03 0.11 0.01 -0.04 2.71 2.82 1qniA1 ASP 301 HB3 0.02 -0.05 -0.10 -0.04 2.70 2.53 1qniA1 LEU 302 H 0.05 0.36 -0.39 -0.55 8.37 7.84 1qniA1 LEU 302 HA -0.05 0.00 0.39 -0.75 4.35 3.94 1qniA1 LEU 302 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 1qniA1 LEU 302 HB3 -0.05 0.10 0.08 -0.04 1.64 1.73 1qniA1 LEU 302 HG -0.38 0.03 -0.22 -0.04 1.64 1.03 1qniA1 LEU 302 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 1qniA1 LEU 302 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.56 1qniA1 PHE 303 H 0.27 0.50 -0.20 -0.55 8.34 8.36 1qniA1 PHE 303 HA -0.02 0.15 0.61 -0.75 4.62 4.61 1qniA1 PHE 303 HB2 0.08 0.05 0.09 -0.04 3.15 3.33 1qniA1 PHE 303 HB3 0.03 -0.00 0.16 -0.04 3.06 3.21 1qniA1 PHE 303 HD2 -0.02 0.20 -0.01 -0.04 7.28 7.40 1qniA1 PHE 303 HE2 -0.12 -0.03 -0.37 -0.04 7.38 6.82 1qniA1 PHE 303 HZ -0.09 0.12 -0.29 -0.04 7.32 7.01 1qniA1 GLU 304 H 0.06 0.19 -0.74 -0.55 8.60 7.56 1qniA1 GLU 304 HA 0.04 0.15 0.75 -0.75 4.29 4.48 1qniA1 GLU 304 HB2 0.07 0.11 0.02 -0.04 2.09 2.25 1qniA1 GLU 304 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1qniA1 GLU 304 HG2 0.03 -0.06 0.00 -0.04 2.34 2.27 1qniA1 GLU 304 HG3 0.02 0.00 0.09 -0.04 2.34 2.42 1qniA1 ASP 305 H -0.02 0.21 -0.23 -0.55 8.40 7.82 1qniA1 ASP 305 HA -0.05 0.10 0.37 -0.75 4.63 4.30 1qniA1 ASP 305 HB2 -0.02 0.22 -0.04 -0.04 2.71 2.83 1qniA1 ASP 305 HB3 -0.03 -0.06 0.19 -0.04 2.70 2.75 1qniA1 LYS 306 H 0.00 0.48 -0.14 -0.55 8.42 8.20 1qniA1 LYS 306 HA -0.00 0.12 0.49 -0.75 4.32 4.17 1qniA1 LYS 306 HB2 0.01 -0.08 0.01 -0.04 1.87 1.77 1qniA1 LYS 306 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1qniA1 LYS 306 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1qniA1 LYS 306 HG3 0.02 0.03 -0.07 -0.04 1.46 1.40 1qniA1 LYS 306 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 1qniA1 LYS 306 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1qniA1 LYS 306 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1qniA1 LYS 306 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1qniA1 ILE 307 H -0.02 0.14 -0.25 -0.55 8.25 7.58 1qniA1 ILE 307 HA -0.01 0.21 0.75 -0.75 4.18 4.38 1qniA1 ILE 307 HB -0.00 -0.04 0.03 -0.04 1.89 1.84 1qniA1 ILE 307 HG12 -0.00 -0.13 -0.39 -0.04 1.49 0.93 1qniA1 ILE 307 HG13 -0.02 0.05 -0.38 -0.04 1.21 0.82 1qniA1 ILE 307 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.65 1qniA1 ILE 307 HD13 0.00 0.04 -0.15 -0.04 0.88 0.73 1qniA1 GLU 308 H -0.01 0.12 0.10 -0.55 8.60 8.26 1qniA1 GLU 308 HA -0.03 0.19 0.59 -0.75 4.29 4.28 1qniA1 GLU 308 HB2 -0.00 0.07 0.12 -0.04 2.09 2.23 1qniA1 GLU 308 HB3 -0.00 -0.13 -0.02 -0.04 1.99 1.79 1qniA1 GLU 308 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 1qniA1 GLU 308 HG3 -0.01 -0.08 0.11 -0.04 2.34 2.31 1qniA1 LEU 309 H -0.04 0.20 0.17 -0.55 8.37 8.15 1qniA1 LEU 309 HA -0.07 0.10 0.34 -0.75 4.35 3.97 1qniA1 LEU 309 HB2 -0.03 -0.05 0.19 -0.04 1.64 1.71 1qniA1 LEU 309 HB3 -0.03 0.05 0.00 -0.04 1.64 1.62 1qniA1 LEU 309 HG -0.08 0.00 0.10 -0.04 1.64 1.62 1qniA1 LEU 309 HD13 -0.06 0.08 0.08 -0.04 0.93 0.99 1qniA1 LEU 309 HD23 -0.15 -0.00 -0.15 -0.04 0.89 0.55 1qniA1 ARG 310 H 0.00 0.10 -0.10 -0.55 8.46 7.91 1qniA1 ARG 310 HA 0.02 0.14 0.48 -0.75 4.34 4.22 1qniA1 ARG 310 HB2 0.03 -0.04 0.03 -0.04 1.90 1.88 1qniA1 ARG 310 HB3 0.05 0.07 0.06 -0.04 1.80 1.95 1qniA1 ARG 310 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 1qniA1 ARG 310 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 1qniA1 ARG 310 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 1qniA1 ARG 310 HD3 0.04 0.13 0.03 -0.04 3.22 3.38 1qniA1 ASP 311 H 0.01 0.29 -0.63 -0.55 8.40 7.52 1qniA1 ASP 311 HA 0.05 0.12 0.38 -0.75 4.63 4.43 1qniA1 ASP 311 HB2 0.01 0.28 0.05 -0.04 2.71 3.00 1qniA1 ASP 311 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 1qniA1 THR 312 H 0.01 0.33 -0.45 -0.55 8.28 7.62 1qniA1 THR 312 HA 0.03 0.03 0.42 -0.75 4.39 4.12 1qniA1 THR 312 HB 0.02 -0.11 0.02 -0.04 4.32 4.21 1qniA1 THR 312 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12 1qniA1 ILE 313 H 0.03 0.36 -0.44 -0.55 8.25 7.66 1qniA1 ILE 313 HA -0.02 0.04 0.49 -0.75 4.18 3.93 1qniA1 ILE 313 HB 0.05 0.17 0.15 -0.04 1.89 2.21 1qniA1 ILE 313 HG12 0.02 -0.08 0.04 -0.04 1.49 1.43 1qniA1 ILE 313 HG13 0.02 0.02 0.03 -0.04 1.21 1.23 1qniA1 ILE 313 HG23 -0.23 -0.03 -0.18 -0.04 0.93 0.44 1qniA1 ILE 313 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 1qniA1 VAL 314 H -0.05 0.59 0.45 -0.55 8.24 8.68 1qniA1 VAL 314 HA 0.06 0.17 0.69 -0.75 4.13 4.30 1qniA1 VAL 314 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1qniA1 VAL 314 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.82 1qniA1 VAL 314 HG23 0.13 0.01 -0.00 -0.04 0.95 1.05 1qniA1 ALA 315 H -0.31 0.24 0.19 -0.55 8.40 7.98 1qniA1 ALA 315 HA -0.86 0.18 0.50 -0.75 4.34 3.40 1qniA1 ALA 315 HB3 -0.17 -0.01 -0.20 -0.04 1.41 0.99 1qniA1 GLU 316 H -0.41 0.19 -0.05 -0.55 8.60 7.78 1qniA1 GLU 316 HA -0.23 0.46 0.80 -0.75 4.29 4.56 1qniA1 GLU 316 HB2 -0.29 -0.02 -0.22 -0.04 2.09 1.51 1qniA1 GLU 316 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 1qniA1 GLU 316 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.20 1qniA1 GLU 316 HG3 -0.10 0.11 0.10 -0.04 2.34 2.41 1qniA1 PRO 317 HA -0.31 0.09 0.56 -0.51 4.44 4.27 1qniA1 PRO 317 HB2 -0.98 0.10 -0.13 -0.04 2.28 1.23 1qniA1 PRO 317 HB3 -1.07 -0.00 0.05 -0.04 2.02 0.95 1qniA1 PRO 317 HG2 -0.87 0.00 -0.05 -0.04 2.03 1.07 1qniA1 PRO 317 HG3 -1.03 -0.02 -0.10 -0.04 2.03 0.84 1qniA1 PRO 317 HD2 -0.36 0.26 -0.08 -0.04 3.68 3.46 1qniA1 PRO 317 HD3 -0.36 0.00 -0.08 -0.04 3.65 3.16 1qniA1 GLU 318 H -0.04 0.13 0.17 -0.55 8.60 8.31 1qniA1 GLU 318 HA -0.09 0.19 0.61 -0.75 4.29 4.24 1qniA1 GLU 318 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1qniA1 GLU 318 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1qniA1 GLU 318 HG2 -0.03 -0.01 -0.18 -0.04 2.34 2.08 1qniA1 GLU 318 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 1qniA1 LEU 319 H -0.11 0.72 0.37 -0.55 8.37 8.81 1qniA1 LEU 319 HA -0.08 0.16 0.96 -0.75 4.35 4.63 1qniA1 LEU 319 HB2 -0.16 0.04 -0.06 -0.04 1.64 1.42 1qniA1 LEU 319 HB3 -0.15 -0.06 -0.16 -0.04 1.64 1.23 1qniA1 LEU 319 HG -0.46 0.11 -0.49 -0.04 1.64 0.76 1qniA1 LEU 319 HD13 -0.64 -0.01 -0.23 -0.04 0.93 0.01 1qniA1 LEU 319 HD23 -0.62 0.01 -0.25 -0.04 0.89 -0.02 1qniA1 GLY 320 H -0.05 0.42 0.22 -0.55 8.43 8.47 1qniA1 GLY 320 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1qniA1 GLY 320 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1qniA1 LEU 321 H 0.01 0.14 0.09 -0.55 8.37 8.06 1qniA1 LEU 321 HA 0.01 0.19 0.69 -0.75 4.35 4.48 1qniA1 LEU 321 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1qniA1 LEU 321 HB3 0.03 0.05 -0.03 -0.04 1.64 1.66 1qniA1 LEU 321 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 1qniA1 LEU 321 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1qniA1 LEU 321 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1qniA1 GLY 322 H 0.02 0.38 0.13 -0.55 8.43 8.42 1qniA1 GLY 322 HA2 0.03 0.27 0.32 -0.51 4.01 4.11 1qniA1 GLY 322 HA3 0.12 -0.23 0.58 -0.51 4.01 3.97 1qniA1 PRO 323 HA 0.04 0.49 0.79 -0.51 4.44 5.25 1qniA1 PRO 323 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.17 1qniA1 PRO 323 HB3 -0.02 -0.02 -0.07 -0.04 2.02 1.87 1qniA1 PRO 323 HG2 -0.03 -0.13 0.27 -0.04 2.03 2.10 1qniA1 PRO 323 HG3 -0.05 0.08 -0.03 -0.04 2.03 1.98 1qniA1 PRO 323 HD2 -0.01 0.26 0.14 -0.04 3.68 4.04 1qniA1 PRO 323 HD3 -0.01 0.21 -0.14 -0.04 3.65 3.67 1qniA1 LEU 324 H 0.06 0.40 0.38 -0.55 8.37 8.66 1qniA1 LEU 324 HA -0.06 0.14 1.05 -0.75 4.35 4.73 1qniA1 LEU 324 HB2 0.12 0.13 0.19 -0.04 1.64 2.03 1qniA1 LEU 324 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.55 1qniA1 LEU 324 HG 0.08 0.09 0.04 -0.04 1.64 1.81 1qniA1 LEU 324 HD13 -0.10 0.05 0.07 -0.04 0.93 0.91 1qniA1 LEU 324 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.46 1qniA1 HIS 325 H 0.10 0.19 0.32 -0.55 8.41 8.48 1qniA1 HIS 325 HA 0.05 0.11 0.89 -0.75 4.63 4.92 1qniA1 HIS 325 HB2 0.04 0.10 0.12 -0.04 3.26 3.48 1qniA1 HIS 325 HB3 0.05 0.03 0.18 -0.04 3.20 3.42 1qniA1 HIS 325 HD2 -0.07 0.23 -0.47 -0.04 6.97 6.61 1qniA1 HIS 325 HE1 -0.37 -0.01 -0.02 -0.04 7.75 7.31 1qniA1 THR 326 H 0.15 0.22 0.22 -0.55 8.28 8.32 1qniA1 THR 326 HA 0.07 0.43 1.06 -0.75 4.39 5.19 1qniA1 THR 326 HB 0.05 -0.03 -0.05 -0.04 4.32 4.24 1qniA1 THR 326 HG23 -0.20 -0.00 -0.15 -0.04 1.22 0.83 1qniA1 THR 327 H -0.20 0.46 0.39 -0.55 8.28 8.38 1qniA1 THR 327 HA -0.28 0.16 0.67 -0.75 4.39 4.18 1qniA1 THR 327 HB -0.01 0.13 -0.39 -0.04 4.32 4.00 1qniA1 THR 327 HG23 -0.06 0.02 -0.26 -0.04 1.22 0.88 1qniA1 PHE 328 H 0.12 0.22 0.26 -0.55 8.34 8.39 1qniA1 PHE 328 HA 0.15 0.27 1.13 -0.75 4.62 5.41 1qniA1 PHE 328 HB2 0.02 0.05 0.12 -0.04 3.15 3.30 1qniA1 PHE 328 HB3 -0.00 -0.03 0.24 -0.04 3.06 3.23 1qniA1 PHE 328 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 1qniA1 PHE 328 HE2 0.04 0.06 -0.31 -0.04 7.38 7.13 1qniA1 PHE 328 HZ 0.13 0.08 -0.39 -0.04 7.32 7.10 1qniA1 ASP 329 H 0.26 0.30 0.24 -0.55 8.40 8.65 1qniA1 ASP 329 HA 0.04 0.15 0.84 -0.75 4.63 4.91 1qniA1 ASP 329 HB2 0.06 0.20 0.13 -0.04 2.71 3.07 1qniA1 ASP 329 HB3 0.10 0.05 -0.05 -0.04 2.70 2.76 1qniA1 GLY 330 H 0.12 0.01 -0.00 -0.55 8.43 8.01 1qniA1 GLY 330 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 1qniA1 GLY 330 HA3 0.01 0.40 0.44 -0.51 4.01 4.35 1qniA1 ARG 331 H 0.05 -0.14 -0.40 -0.55 8.46 7.43 1qniA1 ARG 331 HA 0.00 0.31 0.86 -0.75 4.34 4.76 1qniA1 ARG 331 HB2 0.04 -0.11 -0.04 -0.04 1.90 1.75 1qniA1 ARG 331 HB3 0.01 0.02 0.11 -0.04 1.80 1.91 1qniA1 ARG 331 HG2 0.01 0.09 -0.21 -0.04 1.67 1.52 1qniA1 ARG 331 HG3 0.03 0.11 -0.15 -0.04 1.67 1.61 1qniA1 ARG 331 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 1qniA1 ARG 331 HD3 0.00 0.11 -0.01 -0.04 3.22 3.28 1qniA1 GLY 332 H 0.01 -0.01 -0.03 -0.55 8.43 7.85 1qniA1 GLY 332 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 1qniA1 GLY 332 HA3 -0.02 0.25 0.81 -0.51 4.01 4.54 1qniA1 ASN 333 H 0.00 -0.04 -0.04 -0.55 8.53 7.91 1qniA1 ASN 333 HA -0.25 0.20 1.08 -0.75 4.76 5.04 1qniA1 ASN 333 HB2 -0.03 -0.07 -0.02 -0.04 2.88 2.71 1qniA1 ASN 333 HB3 -0.38 0.13 -0.03 -0.04 2.79 2.47 1qniA1 ASN 333 HD21 -0.01 0.07 -0.11 -0.04 7.03 6.94 1qniA1 ASN 333 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 1qniA1 ALA 334 H -0.78 0.84 0.43 -0.55 8.40 8.34 1qniA1 ALA 334 HA -0.26 0.23 1.06 -0.75 4.34 4.62 1qniA1 ALA 334 HB3 -1.22 -0.01 -0.04 -0.04 1.41 0.10 1qniA1 TYR 335 H -0.04 0.57 0.34 -0.55 8.29 8.61 1qniA1 TYR 335 HA 0.07 0.41 0.99 -0.75 4.56 5.28 1qniA1 TYR 335 HB2 -0.04 -0.11 -0.03 -0.04 3.06 2.84 1qniA1 TYR 335 HB3 0.03 0.02 -0.16 -0.04 2.98 2.84 1qniA1 TYR 335 HD2 -0.04 0.02 -0.29 -0.04 7.15 6.80 1qniA1 TYR 335 HE2 -0.01 -0.05 -0.22 -0.04 6.85 6.53 1qniA1 THR 336 H 0.27 0.64 0.31 -0.55 8.28 8.96 1qniA1 THR 336 HA 0.18 0.34 1.27 -0.75 4.39 5.43 1qniA1 THR 336 HB 0.18 -0.03 -0.01 -0.04 4.32 4.43 1qniA1 THR 336 HG23 0.08 0.07 -0.16 -0.04 1.22 1.17 1qniA1 THR 337 H 0.14 0.49 0.33 -0.55 8.28 8.69 1qniA1 THR 337 HA 0.12 0.13 0.75 -0.75 4.39 4.64 1qniA1 THR 337 HB 0.14 0.07 -0.15 -0.04 4.32 4.34 1qniA1 THR 337 HG23 0.14 0.02 -0.28 -0.04 1.22 1.05 1qniA1 LEU 338 H 0.08 0.76 0.27 -0.55 8.37 8.93 1qniA1 LEU 338 HA 0.08 0.18 0.54 -0.75 4.35 4.39 1qniA1 LEU 338 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 1qniA1 LEU 338 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.52 1qniA1 LEU 338 HG 0.05 0.07 -0.31 -0.04 1.64 1.42 1qniA1 LEU 338 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.61 1qniA1 LEU 338 HD23 0.01 0.02 -0.50 -0.04 0.89 0.38 1qniA1 PHE 339 H 0.21 0.79 0.22 -0.55 8.34 9.01 1qniA1 PHE 339 HA 0.03 0.05 0.43 -0.75 4.62 4.38 1qniA1 PHE 339 HB2 -0.01 0.10 0.17 -0.04 3.15 3.37 1qniA1 PHE 339 HB3 -0.01 -0.10 0.19 -0.04 3.06 3.10 1qniA1 PHE 339 HD2 -0.01 0.12 -0.20 -0.04 7.28 7.15 1qniA1 PHE 339 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 1qniA1 PHE 339 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.14 1qniA1 ILE 340 H 0.18 0.23 -0.02 -0.55 8.25 8.09 1qniA1 ILE 340 HA 0.01 0.10 0.50 -0.75 4.18 4.03 1qniA1 ILE 340 HB 0.07 -0.03 -0.12 -0.04 1.89 1.77 1qniA1 ILE 340 HG12 0.22 0.03 -0.06 -0.04 1.49 1.64 1qniA1 ILE 340 HG13 0.27 -0.06 -0.06 -0.04 1.21 1.32 1qniA1 ILE 340 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1qniA1 ILE 340 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 1qniA1 ASP 341 H 0.03 0.32 -0.04 -0.55 8.40 8.17 1qniA1 ASP 341 HA 0.01 0.08 0.45 -0.75 4.63 4.41 1qniA1 ASP 341 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 1qniA1 ASP 341 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1qniA1 SER 342 H -0.02 0.14 -0.81 -0.55 8.46 7.22 1qniA1 SER 342 HA -0.05 0.04 0.39 -0.75 4.49 4.12 1qniA1 SER 342 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 1qniA1 SER 342 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 1qniA1 GLN 343 H 0.03 0.42 0.15 -0.55 8.47 8.52 1qniA1 GLN 343 HA 0.03 -0.03 0.64 -0.75 4.36 4.25 1qniA1 GLN 343 HB2 0.04 0.02 -0.22 -0.04 2.15 1.95 1qniA1 GLN 343 HB3 0.02 0.04 -0.11 -0.04 2.02 1.93 1qniA1 GLN 343 HG2 0.02 0.10 -0.88 -0.04 2.40 1.60 1qniA1 GLN 343 HG3 0.03 -0.09 -0.28 -0.04 2.39 2.01 1qniA1 GLN 343 HE21 0.01 -0.03 -0.13 -0.04 6.97 6.78 1qniA1 GLN 343 HE22 0.02 0.06 -0.19 -0.04 7.69 7.53 1qniA1 VAL 344 H 0.07 0.55 0.23 -0.55 8.24 8.53 1qniA1 VAL 344 HA 0.11 0.25 0.94 -0.75 4.13 4.68 1qniA1 VAL 344 HB 0.12 -0.03 0.01 -0.04 2.12 2.18 1qniA1 VAL 344 HG13 0.21 -0.01 -0.35 -0.04 0.97 0.78 1qniA1 VAL 344 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.81 1qniA1 CYS 345 H 0.15 0.75 0.31 -0.55 8.50 9.16 1qniA1 CYS 345 HA 0.10 0.27 1.17 -0.75 4.58 5.36 1qniA1 CYS 345 HB2 0.06 0.03 -0.14 -0.04 2.97 2.89 1qniA1 CYS 345 HB3 0.12 -0.04 0.05 -0.04 2.97 3.06 1qniA1 LYS 346 H 0.07 0.84 0.38 -0.55 8.42 9.15 1qniA1 LYS 346 HA -0.33 0.31 1.06 -0.75 4.32 4.60 1qniA1 LYS 346 HB2 -0.16 -0.02 -0.01 -0.04 1.87 1.64 1qniA1 LYS 346 HB3 -0.04 -0.04 0.23 -0.04 1.79 1.90 1qniA1 LYS 346 HG2 -0.22 -0.07 -0.32 -0.04 1.46 0.80 1qniA1 LYS 346 HG3 -0.87 0.00 -0.09 -0.04 1.46 0.47 1qniA1 LYS 346 HD2 0.04 -0.02 -0.12 -0.04 1.69 1.55 1qniA1 LYS 346 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 1qniA1 LYS 346 HE2 -0.08 -0.08 -0.11 -0.04 2.99 2.67 1qniA1 LYS 346 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1qniA1 TRP 347 H -0.29 0.60 0.35 -0.55 7.97 8.09 1qniA1 TRP 347 HA -0.03 0.17 1.17 -0.75 4.62 5.18 1qniA1 TRP 347 HB2 0.11 0.05 -0.16 -0.04 3.23 3.20 1qniA1 TRP 347 HB3 0.06 -0.02 -0.21 -0.04 3.23 3.02 1qniA1 TRP 347 HD1 -0.06 0.11 -0.23 -0.04 7.22 7.00 1qniA1 TRP 347 HE1 -0.05 -0.03 -0.28 -0.04 10.20 9.80 1qniA1 TRP 347 HE3 -0.07 0.15 -0.35 -0.04 7.59 7.28 1qniA1 TRP 347 HZ2 -0.03 -0.01 -0.22 -0.04 7.44 7.14 1qniA1 TRP 347 HZ3 -0.16 0.00 -0.15 -0.04 7.13 6.78 1qniA1 TRP 347 HH2 -0.08 -0.01 -0.22 -0.04 7.19 6.85 1qniA1 ASN 348 H 0.23 0.73 0.33 -0.55 8.53 9.27 1qniA1 ASN 348 HA -0.13 0.14 0.88 -0.75 4.76 4.89 1qniA1 ASN 348 HB2 0.03 0.11 0.09 -0.04 2.88 3.07 1qniA1 ASN 348 HB3 0.11 -0.01 0.20 -0.04 2.79 3.04 1qniA1 ASN 348 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1qniA1 ASN 348 HD22 -0.02 0.05 -0.07 -0.04 7.74 7.65 1qniA1 ILE 349 H -0.18 0.64 0.36 -0.55 8.25 8.51 1qniA1 ILE 349 HA -0.01 0.10 0.40 -0.75 4.18 3.92 1qniA1 ILE 349 HB -0.08 0.03 0.10 -0.04 1.89 1.90 1qniA1 ILE 349 HG12 -0.74 0.01 -0.13 -0.04 1.49 0.60 1qniA1 ILE 349 HG13 -0.52 0.05 -0.01 -0.04 1.21 0.68 1qniA1 ILE 349 HG23 -0.25 -0.00 -0.13 -0.04 0.93 0.51 1qniA1 ILE 349 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.62 1qniA1 ALA 350 H 0.01 0.19 0.02 -0.55 8.40 8.08 1qniA1 ALA 350 HA 0.05 0.11 0.39 -0.75 4.34 4.14 1qniA1 ALA 350 HB3 0.04 0.03 0.07 -0.04 1.41 1.52 1qniA1 ASP 351 H 0.10 0.11 -0.29 -0.55 8.40 7.77 1qniA1 ASP 351 HA 0.13 0.05 0.37 -0.75 4.63 4.42 1qniA1 ASP 351 HB2 0.21 0.08 0.02 -0.04 2.71 2.98 1qniA1 ASP 351 HB3 0.22 0.03 -0.29 -0.04 2.70 2.62 1qniA1 ALA 352 H 0.16 0.32 -0.37 -0.55 8.40 7.96 1qniA1 ALA 352 HA -0.18 0.04 0.43 -0.75 4.34 3.87 1qniA1 ALA 352 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1qniA1 ILE 353 H 0.07 0.33 -0.29 -0.55 8.25 7.81 1qniA1 ILE 353 HA 0.06 0.21 0.43 -0.75 4.18 4.13 1qniA1 ILE 353 HB 0.07 0.14 0.20 -0.04 1.89 2.27 1qniA1 ILE 353 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.30 1qniA1 ILE 353 HG13 -0.01 0.34 0.09 -0.04 1.21 1.59 1qniA1 ILE 353 HG23 0.09 0.01 -0.05 -0.04 0.93 0.93 1qniA1 ILE 353 HD13 0.06 -0.05 -0.07 -0.04 0.88 0.78 1qniA1 LYS 354 H 0.10 0.43 -0.05 -0.55 8.42 8.35 1qniA1 LYS 354 HA 0.08 0.06 0.39 -0.75 4.32 4.10 1qniA1 LYS 354 HB2 0.12 0.06 0.13 -0.04 1.87 2.13 1qniA1 LYS 354 HB3 0.07 -0.07 0.03 -0.04 1.79 1.79 1qniA1 LYS 354 HG2 0.06 -0.00 0.03 -0.04 1.46 1.51 1qniA1 LYS 354 HG3 0.08 0.28 0.09 -0.04 1.46 1.87 1qniA1 LYS 354 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.62 1qniA1 LYS 354 HD3 0.08 -0.05 -0.05 -0.04 1.68 1.62 1qniA1 LYS 354 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1qniA1 LYS 354 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1qniA1 HIS 355 H 0.24 0.64 -0.17 -0.55 8.41 8.58 1qniA1 HIS 355 HA 0.10 -0.02 0.20 -0.75 4.63 4.15 1qniA1 HIS 355 HB2 0.28 0.08 0.04 -0.04 3.26 3.61 1qniA1 HIS 355 HB3 0.12 0.01 0.07 -0.04 3.20 3.36 1qniA1 HIS 355 HD2 0.16 0.31 -0.10 -0.04 6.97 7.30 1qniA1 HIS 355 HE1 0.13 -0.02 -0.03 -0.04 7.75 7.78 1qniA1 TYR 356 H 0.26 0.46 -0.34 -0.55 8.29 8.12 1qniA1 TYR 356 HA 0.10 0.00 0.43 -0.75 4.56 4.34 1qniA1 TYR 356 HB2 -0.01 -0.10 0.21 -0.04 3.06 3.12 1qniA1 TYR 356 HB3 0.02 0.27 0.22 -0.04 2.98 3.45 1qniA1 TYR 356 HD2 0.01 0.08 -0.07 -0.04 7.15 7.12 1qniA1 TYR 356 HE2 0.00 0.08 -0.09 -0.04 6.85 6.80 1qniA1 ASN 357 H 0.10 0.34 -0.31 -0.55 8.53 8.11 1qniA1 ASN 357 HA -0.09 0.08 0.53 -0.75 4.76 4.53 1qniA1 ASN 357 HB2 0.03 0.05 0.17 -0.04 2.88 3.09 1qniA1 ASN 357 HB3 0.00 -0.09 0.14 -0.04 2.79 2.80 1qniA1 ASN 357 HD21 0.08 -0.08 -0.08 -0.04 7.03 6.92 1qniA1 ASN 357 HD22 0.06 -0.13 -0.05 -0.04 7.74 7.59 1qniA1 GLY 358 H -0.06 0.35 -0.43 -0.55 8.43 7.75 1qniA1 GLY 358 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 1qniA1 GLY 358 HA3 -0.06 0.12 0.91 -0.51 4.01 4.46 1qniA1 ASP 359 H -0.03 0.32 0.02 -0.55 8.40 8.16 1qniA1 ASP 359 HA -0.03 0.06 0.36 -0.75 4.63 4.27 1qniA1 ASP 359 HB2 0.03 0.23 -0.28 -0.04 2.71 2.65 1qniA1 ASP 359 HB3 0.04 -0.25 -0.03 -0.04 2.70 2.41 1qniA1 ARG 360 H 0.00 -0.04 0.16 -0.55 8.46 8.04 1qniA1 ARG 360 HA -0.08 0.29 0.87 -0.75 4.34 4.67 1qniA1 ARG 360 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.80 1qniA1 ARG 360 HB3 -0.00 0.01 0.11 -0.04 1.80 1.88 1qniA1 ARG 360 HG2 -0.04 0.10 -0.10 -0.04 1.67 1.59 1qniA1 ARG 360 HG3 -0.04 -0.07 -0.35 -0.04 1.67 1.17 1qniA1 ARG 360 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1qniA1 ARG 360 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 1qniA1 VAL 361 H 0.07 -0.10 0.06 -0.55 8.24 7.72 1qniA1 VAL 361 HA 0.07 0.05 0.36 -0.75 4.13 3.85 1qniA1 VAL 361 HB 0.15 0.01 -0.03 -0.04 2.12 2.21 1qniA1 VAL 361 HG13 0.08 0.04 -0.03 -0.04 0.97 1.02 1qniA1 VAL 361 HG23 0.06 -0.02 0.06 -0.04 0.95 1.01 1qniA1 ASN 362 H 0.05 0.12 0.16 -0.55 8.53 8.31 1qniA1 ASN 362 HA -0.10 0.13 0.73 -0.75 4.76 4.77 1qniA1 ASN 362 HB2 -0.01 -0.03 0.19 -0.04 2.88 2.99 1qniA1 ASN 362 HB3 -0.07 0.08 0.02 -0.04 2.79 2.78 1qniA1 ASN 362 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1qniA1 ASN 362 HD22 -0.02 -0.00 0.04 -0.04 7.74 7.72 1qniA1 TYR 363 H -0.51 0.20 0.11 -0.55 8.29 7.54 1qniA1 TYR 363 HA 0.09 0.10 0.67 -0.75 4.56 4.67 1qniA1 TYR 363 HB2 0.21 0.01 -0.01 -0.04 3.06 3.23 1qniA1 TYR 363 HB3 0.11 -0.05 -0.38 -0.04 2.98 2.62 1qniA1 TYR 363 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.93 1qniA1 TYR 363 HE2 -0.91 0.16 -0.04 -0.04 6.85 6.01 1qniA1 ILE 364 H -0.34 0.08 -0.00 -0.55 8.25 7.44 1qniA1 ILE 364 HA 0.20 0.04 0.63 -0.75 4.18 4.29 1qniA1 ILE 364 HB -0.13 0.00 0.08 -0.04 1.89 1.80 1qniA1 ILE 364 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.43 1qniA1 ILE 364 HG13 -0.32 -0.12 0.02 -0.04 1.21 0.75 1qniA1 ILE 364 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 1qniA1 ILE 364 HD13 -0.10 0.06 0.03 -0.04 0.88 0.84 1qniA1 ARG 365 H 0.08 0.69 0.55 -0.55 8.46 9.23 1qniA1 ARG 365 HA 0.02 0.15 0.80 -0.75 4.34 4.55 1qniA1 ARG 365 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 1qniA1 ARG 365 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 1qniA1 ARG 365 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.63 1qniA1 ARG 365 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.51 1qniA1 ARG 365 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1qniA1 ARG 365 HD3 0.03 0.10 -0.17 -0.04 3.22 3.13 1qniA1 GLN 366 H 0.04 0.35 0.30 -0.55 8.47 8.60 1qniA1 GLN 366 HA 0.02 0.11 0.52 -0.75 4.36 4.26 1qniA1 GLN 366 HB2 0.03 0.21 -0.11 -0.04 2.15 2.24 1qniA1 GLN 366 HB3 0.04 -0.08 -0.04 -0.04 2.02 1.90 1qniA1 GLN 366 HG2 0.05 -0.03 -0.34 -0.04 2.40 2.04 1qniA1 GLN 366 HG3 0.03 0.05 0.06 -0.04 2.39 2.49 1qniA1 GLN 366 HE21 0.05 0.26 0.07 -0.04 6.97 7.32 1qniA1 GLN 366 HE22 0.05 0.04 -0.07 -0.04 7.69 7.66 1qniA1 LYS 367 H 0.03 0.28 0.13 -0.55 8.42 8.30 1qniA1 LYS 367 HA 0.06 0.25 0.99 -0.75 4.32 4.86 1qniA1 LYS 367 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1qniA1 LYS 367 HB3 0.03 0.04 -0.10 -0.04 1.79 1.71 1qniA1 LYS 367 HG2 0.04 0.01 -0.08 -0.04 1.46 1.39 1qniA1 LYS 367 HG3 0.02 -0.07 -0.29 -0.04 1.46 1.08 1qniA1 LYS 367 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 1qniA1 LYS 367 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.55 1qniA1 LYS 367 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1qniA1 LYS 367 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.81 1qniA1 LEU 368 H 0.07 0.61 0.21 -0.55 8.37 8.71 1qniA1 LEU 368 HA 0.04 0.16 0.94 -0.75 4.35 4.74 1qniA1 LEU 368 HB2 0.08 -0.04 -0.04 -0.04 1.64 1.59 1qniA1 LEU 368 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1qniA1 LEU 368 HG 0.05 0.06 -0.05 -0.04 1.64 1.65 1qniA1 LEU 368 HD13 0.07 -0.05 -0.23 -0.04 0.93 0.67 1qniA1 LEU 368 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 1qniA1 ASP 369 H 0.02 0.14 0.13 -0.55 8.40 8.14 1qniA1 ASP 369 HA 0.01 0.15 0.56 -0.75 4.63 4.59 1qniA1 ASP 369 HB2 -0.00 -0.07 0.16 -0.04 2.71 2.76 1qniA1 ASP 369 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 1qniA1 VAL 370 H -0.01 0.58 0.44 -0.55 8.24 8.70 1qniA1 VAL 370 HA -0.03 0.11 0.78 -0.75 4.13 4.23 1qniA1 VAL 370 HB 0.01 -0.03 -0.24 -0.04 2.12 1.82 1qniA1 VAL 370 HG13 0.00 -0.01 -0.34 -0.04 0.97 0.59 1qniA1 VAL 370 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 1qniA1 GLN 371 H -0.14 0.13 0.01 -0.55 8.47 7.93 1qniA1 GLN 371 HA -0.62 0.08 0.61 -0.75 4.36 3.68 1qniA1 GLN 371 HB2 -0.25 -0.02 0.14 -0.04 2.15 1.97 1qniA1 GLN 371 HB3 -0.66 0.06 0.05 -0.04 2.02 1.43 1qniA1 GLN 371 HG2 -0.27 0.02 -0.03 -0.04 2.40 2.08 1qniA1 GLN 371 HG3 -0.56 0.01 -0.06 -0.04 2.39 1.74 1qniA1 GLN 371 HE21 -0.11 0.11 -0.45 -0.04 6.97 6.48 1qniA1 GLN 371 HE22 -0.25 0.04 -0.33 -0.04 7.69 7.11 1qniA1 TYR 372 H -0.17 0.38 0.27 -0.55 8.29 8.21 1qniA1 TYR 372 HA -0.00 -0.06 0.46 -0.75 4.56 4.21 1qniA1 TYR 372 HB2 0.12 0.42 0.02 -0.04 3.06 3.58 1qniA1 TYR 372 HB3 0.16 -0.07 -0.07 -0.04 2.98 2.97 1qniA1 TYR 372 HD2 0.02 0.04 -0.27 -0.04 7.15 6.90 1qniA1 TYR 372 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.71 1qniA1 GLN 373 H -0.02 0.15 0.13 -0.55 8.47 8.18 1qniA1 GLN 373 HA -0.42 0.28 0.51 -0.75 4.36 3.98 1qniA1 GLN 373 HB2 -0.24 -0.02 -0.17 -0.04 2.15 1.68 1qniA1 GLN 373 HB3 -0.90 -0.01 0.09 -0.04 2.02 1.16 1qniA1 GLN 373 HG2 -0.13 -0.05 -0.04 -0.04 2.40 2.14 1qniA1 GLN 373 HG3 -1.56 0.08 0.01 -0.04 2.39 0.89 1qniA1 GLN 373 HE21 -0.05 -0.02 0.09 -0.04 6.97 6.95 1qniA1 GLN 373 HE22 -0.31 0.52 0.28 -0.04 7.69 8.14 1qniA1 PRO 374 HA 0.07 0.08 0.30 -0.51 4.44 4.38 1qniA1 PRO 374 HB2 0.11 -0.05 -0.17 -0.04 2.28 2.13 1qniA1 PRO 374 HB3 0.08 0.01 -0.21 -0.04 2.02 1.86 1qniA1 PRO 374 HG2 0.04 -0.02 -0.21 -0.04 2.03 1.80 1qniA1 PRO 374 HG3 0.02 0.04 -0.33 -0.04 2.03 1.72 1qniA1 PRO 374 HD2 -0.01 0.12 -0.01 -0.04 3.68 3.74 1qniA1 PRO 374 HD3 -0.07 0.02 0.15 -0.04 3.65 3.71 1qniA1 GLY 375 H 0.12 0.64 0.17 -0.55 8.43 8.81 1qniA1 GLY 375 HA2 0.23 0.09 0.81 -0.51 4.01 4.63 1qniA1 GLY 375 HA3 0.16 0.04 0.46 -0.51 4.01 4.16 1qniA1 HIS 376 H 0.20 0.25 0.20 -0.55 8.41 8.52 1qniA1 HIS 376 HA -0.18 0.00 0.55 -0.75 4.63 4.25 1qniA1 HIS 376 HB2 -0.08 0.45 0.12 -0.04 3.26 3.72 1qniA1 HIS 376 HB3 -0.12 -0.04 0.07 -0.04 3.20 3.07 1qniA1 HIS 376 HD2 -0.28 0.02 0.12 -0.04 6.97 6.80 1qniA1 HIS 376 HE1 0.45 -0.00 -0.04 -0.04 7.75 8.11 1qniA1 ASN 377 H 0.14 0.22 0.23 -0.55 8.53 8.57 1qniA1 ASN 377 HA 0.10 0.24 0.83 -0.75 4.76 5.18 1qniA1 ASN 377 HB2 0.16 0.01 -0.24 -0.04 2.88 2.77 1qniA1 ASN 377 HB3 0.12 -0.03 -0.24 -0.04 2.79 2.60 1qniA1 ASN 377 HD21 0.16 -0.13 -0.38 -0.04 7.03 6.65 1qniA1 ASN 377 HD22 0.10 0.09 -0.18 -0.04 7.74 7.70 1qniA1 HIS 378 H 0.08 0.41 0.19 -0.55 8.41 8.54 1qniA1 HIS 378 HA 0.03 0.07 0.75 -0.75 4.63 4.73 1qniA1 HIS 378 HB2 -0.08 0.07 -0.21 -0.04 3.26 3.01 1qniA1 HIS 378 HB3 -0.10 -0.07 0.01 -0.04 3.20 3.00 1qniA1 HIS 378 HD2 -0.00 -0.09 -0.34 -0.04 6.97 6.49 1qniA1 HIS 378 HE1 0.12 -0.04 0.23 -0.04 7.75 8.02 1qniA1 ALA 379 H -0.34 0.15 0.25 -0.55 8.40 7.91 1qniA1 ALA 379 HA -0.08 0.39 1.04 -0.75 4.34 4.94 1qniA1 ALA 379 HB3 -0.13 -0.02 0.07 -0.04 1.41 1.29 1qniA1 SER 380 H 0.01 0.46 0.29 -0.55 8.46 8.68 1qniA1 SER 380 HA 0.14 -0.01 0.46 -0.75 4.49 4.32 1qniA1 SER 380 HB2 0.07 0.07 -0.00 -0.04 3.95 4.05 1qniA1 SER 380 HB3 -0.16 0.06 0.10 -0.04 3.93 3.88 1qniA1 LEU 381 H 0.32 0.24 0.33 -0.55 8.37 8.71 1qniA1 LEU 381 HA 0.28 0.06 0.44 -0.75 4.35 4.38 1qniA1 LEU 381 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 1qniA1 LEU 381 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 1qniA1 LEU 381 HG 0.33 -0.12 -0.30 -0.04 1.64 1.51 1qniA1 LEU 381 HD13 0.11 0.02 0.04 -0.04 0.93 1.06 1qniA1 LEU 381 HD23 0.27 0.01 0.13 -0.04 0.89 1.26 1qniA1 THR 382 H 0.03 0.41 -0.04 -0.55 8.28 8.13 1qniA1 THR 382 HA 0.11 0.10 0.39 -0.75 4.39 4.23 1qniA1 THR 382 HB -0.06 0.08 0.25 -0.04 4.32 4.55 1qniA1 THR 382 HG23 -0.15 -0.00 0.16 -0.04 1.22 1.19 1qniA1 GLU 383 H 0.36 -0.01 -0.17 -0.55 8.60 8.24 1qniA1 GLU 383 HA 0.28 0.22 0.75 -0.75 4.29 4.79 1qniA1 GLU 383 HB2 0.55 -0.04 0.08 -0.04 2.09 2.64 1qniA1 GLU 383 HB3 0.30 0.02 0.21 -0.04 1.99 2.49 1qniA1 GLU 383 HG2 0.31 0.04 0.06 -0.04 2.34 2.71 1qniA1 GLU 383 HG3 0.42 -0.08 0.15 -0.04 2.34 2.78 1qniA1 SER 384 H 0.09 0.36 -0.29 -0.55 8.46 8.07 1qniA1 SER 384 HA 0.16 0.29 0.97 -0.75 4.49 5.16 1qniA1 SER 384 HB2 -0.17 0.11 0.42 -0.04 3.95 4.26 1qniA1 SER 384 HB3 -0.62 -0.10 -0.03 -0.04 3.93 3.14 1qniA1 ARG 385 H 0.11 0.63 0.38 -0.55 8.46 9.02 1qniA1 ARG 385 HA -0.06 0.16 0.54 -0.75 4.34 4.23 1qniA1 ARG 385 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 1qniA1 ARG 385 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.84 1qniA1 ARG 385 HG2 -0.00 0.02 0.11 -0.04 1.67 1.76 1qniA1 ARG 385 HG3 0.27 0.05 0.23 -0.04 1.67 2.18 1qniA1 ARG 385 HD2 0.05 0.02 0.08 -0.04 3.22 3.33 1qniA1 ARG 385 HD3 0.02 -0.06 0.06 -0.04 3.22 3.20 1qniA1 ASP 386 H -0.05 -0.00 -0.21 -0.55 8.40 7.59 1qniA1 ASP 386 HA -0.02 0.26 0.67 -0.75 4.63 4.78 1qniA1 ASP 386 HB2 -0.06 -0.08 0.13 -0.04 2.71 2.65 1qniA1 ASP 386 HB3 -0.01 0.01 0.18 -0.04 2.70 2.83 1qniA1 ALA 387 H -0.01 0.29 -0.48 -0.55 8.40 7.66 1qniA1 ALA 387 HA 0.04 -0.03 0.28 -0.75 4.34 3.87 1qniA1 ALA 387 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1qniA1 ASP 388 H 0.07 0.11 0.28 -0.55 8.40 8.32 1qniA1 ASP 388 HA 0.02 0.21 0.56 -0.75 4.63 4.67 1qniA1 ASP 388 HB2 0.05 -0.00 0.11 -0.04 2.71 2.83 1qniA1 ASP 388 HB3 0.07 0.08 0.13 -0.04 2.70 2.94 1qniA1 GLY 389 H 0.02 0.09 -0.16 -0.55 8.43 7.83 1qniA1 GLY 389 HA2 -0.04 -0.09 0.28 -0.51 4.01 3.65 1qniA1 GLY 389 HA3 -0.01 0.23 0.39 -0.51 4.01 4.11 1qniA1 LYS 390 H -0.06 -0.08 -0.09 -0.55 8.42 7.63 1qniA1 LYS 390 HA -0.28 0.25 0.92 -0.75 4.32 4.45 1qniA1 LYS 390 HB2 -0.22 -0.10 0.04 -0.04 1.87 1.55 1qniA1 LYS 390 HB3 -0.56 0.00 0.03 -0.04 1.79 1.23 1qniA1 LYS 390 HG2 -0.03 0.01 -0.23 -0.04 1.46 1.18 1qniA1 LYS 390 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1qniA1 LYS 390 HD2 -0.16 0.04 -0.05 -0.04 1.69 1.47 1qniA1 LYS 390 HD3 -0.07 0.19 -0.06 -0.04 1.68 1.71 1qniA1 LYS 390 HE2 -0.20 -0.07 0.03 -0.04 2.99 2.71 1qniA1 LYS 390 HE3 -0.11 0.03 0.04 -0.04 2.99 2.90 1qniA1 TRP 391 H -0.03 -0.04 0.17 -0.55 7.97 7.53 1qniA1 TRP 391 HA -0.07 0.35 1.13 -0.75 4.62 5.27 1qniA1 TRP 391 HB2 -0.26 -0.14 0.06 -0.04 3.23 2.85 1qniA1 TRP 391 HB3 -0.10 0.08 -0.05 -0.04 3.23 3.11 1qniA1 TRP 391 HD1 -0.51 -0.06 -0.11 -0.04 7.22 6.50 1qniA1 TRP 391 HE1 0.12 0.03 -0.09 -0.04 10.20 10.22 1qniA1 TRP 391 HE3 -0.03 0.18 -0.08 -0.04 7.59 7.61 1qniA1 TRP 391 HZ2 -0.02 0.09 -0.02 -0.04 7.44 7.45 1qniA1 TRP 391 HZ3 -0.01 -0.01 -0.19 -0.04 7.13 6.88 1qniA1 TRP 391 HH2 -0.05 0.07 -0.01 -0.04 7.19 7.16 1qniA1 LEU 392 H 0.32 0.64 0.33 -0.55 8.37 9.11 1qniA1 LEU 392 HA 0.01 0.22 0.95 -0.75 4.35 4.77 1qniA1 LEU 392 HB2 -0.20 -0.02 -0.23 -0.04 1.64 1.15 1qniA1 LEU 392 HB3 0.02 0.03 -0.02 -0.04 1.64 1.64 1qniA1 LEU 392 HG 0.03 0.02 -0.44 -0.04 1.64 1.21 1qniA1 LEU 392 HD13 -0.11 0.02 -0.26 -0.04 0.93 0.54 1qniA1 LEU 392 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 1qniA1 VAL 393 H 0.07 0.71 0.29 -0.55 8.24 8.76 1qniA1 VAL 393 HA 0.11 0.33 1.03 -0.75 4.13 4.85 1qniA1 VAL 393 HB 0.02 -0.05 0.01 -0.04 2.12 2.06 1qniA1 VAL 393 HG13 0.17 0.01 -0.34 -0.04 0.97 0.77 1qniA1 VAL 393 HG23 0.15 -0.01 -0.26 -0.04 0.95 0.79 1qniA1 VAL 394 H 0.10 0.61 0.20 -0.55 8.24 8.61 1qniA1 VAL 394 HA 0.08 0.21 0.95 -0.75 4.13 4.62 1qniA1 VAL 394 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 1qniA1 VAL 394 HG13 0.08 0.01 -0.25 -0.04 0.97 0.77 1qniA1 VAL 394 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.75 1qniA1 LEU 395 H 0.08 0.56 0.09 -0.55 8.37 8.56 1qniA1 LEU 395 HA 0.11 0.12 0.94 -0.75 4.35 4.77 1qniA1 LEU 395 HB2 0.04 -0.03 0.22 -0.04 1.64 1.82 1qniA1 LEU 395 HB3 0.05 0.14 -0.03 -0.04 1.64 1.75 1qniA1 LEU 395 HG 0.07 -0.05 -0.32 -0.04 1.64 1.29 1qniA1 LEU 395 HD13 -0.08 -0.07 -0.30 -0.04 0.93 0.44 1qniA1 LEU 395 HD23 -0.35 0.10 -0.31 -0.04 0.89 0.29 1qniA1 SER 396 H 0.09 0.67 0.27 -0.55 8.46 8.94 1qniA1 SER 396 HA 0.05 -0.00 0.77 -0.75 4.49 4.55 1qniA1 SER 396 HB2 0.07 0.18 0.16 -0.04 3.95 4.32 1qniA1 SER 396 HB3 0.06 0.39 0.06 -0.04 3.93 4.39 1qniA1 LYS 397 H -0.06 0.69 0.42 -0.55 8.42 8.92 1qniA1 LYS 397 HA -0.08 0.13 0.88 -0.75 4.32 4.49 1qniA1 LYS 397 HB2 -0.40 0.02 0.11 -0.04 1.87 1.55 1qniA1 LYS 397 HB3 -0.32 -0.07 0.14 -0.04 1.79 1.49 1qniA1 LYS 397 HG2 0.05 0.08 0.02 -0.04 1.46 1.57 1qniA1 LYS 397 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.37 1qniA1 LYS 397 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.45 1qniA1 LYS 397 HD3 -0.08 0.13 -0.26 -0.04 1.68 1.43 1qniA1 LYS 397 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1qniA1 LYS 397 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1qniA1 PHE 398 H 0.08 0.54 0.17 -0.55 8.34 8.57 1qniA1 PHE 398 HA 0.04 0.16 0.89 -0.75 4.62 4.96 1qniA1 PHE 398 HB2 0.09 0.01 -0.02 -0.04 3.15 3.19 1qniA1 PHE 398 HB3 -0.04 -0.12 0.01 -0.04 3.06 2.87 1qniA1 PHE 398 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.17 1qniA1 PHE 398 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.29 1qniA1 PHE 398 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 1qniA1 SER 399 H 0.26 0.01 0.16 -0.55 8.46 8.34 1qniA1 SER 399 HA 0.33 0.29 0.86 -0.75 4.49 5.21 1qniA1 SER 399 HB2 0.42 -0.10 -0.13 -0.04 3.95 4.10 1qniA1 SER 399 HB3 0.37 0.07 -0.44 -0.04 3.93 3.88 1qniA1 LYS 400 H 0.11 -0.05 0.12 -0.55 8.42 8.04 1qniA1 LYS 400 HA 0.06 0.06 0.37 -0.75 4.32 4.05 1qniA1 LYS 400 HB2 -0.31 0.02 -0.12 -0.04 1.87 1.42 1qniA1 LYS 400 HB3 -0.21 0.04 0.11 -0.04 1.79 1.70 1qniA1 LYS 400 HG2 -0.37 0.04 0.03 -0.04 1.46 1.11 1qniA1 LYS 400 HG3 -0.30 -0.06 -0.10 -0.04 1.46 0.96 1qniA1 LYS 400 HD2 -2.02 0.02 -0.13 -0.04 1.69 -0.49 1qniA1 LYS 400 HD3 -0.67 0.01 -0.03 -0.04 1.68 0.94 1qniA1 LYS 400 HE2 -0.48 0.01 -0.02 -0.04 2.99 2.45 1qniA1 LYS 400 HE3 -0.50 -0.00 -0.06 -0.04 2.99 2.39 1qniA1 ASP 401 H 0.05 0.08 0.16 -0.55 8.40 8.15 1qniA1 ASP 401 HA 0.05 0.18 0.61 -0.75 4.63 4.72 1qniA1 ASP 401 HB2 0.02 0.01 0.14 -0.04 2.71 2.85 1qniA1 ASP 401 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 1qniA1 ARG 402 H 0.06 0.73 -0.16 -0.55 8.46 8.54 1qniA1 ARG 402 HA -0.24 0.01 0.42 -0.75 4.34 3.78 1qniA1 ARG 402 HB2 -0.40 0.09 0.05 -0.04 1.90 1.60 1qniA1 ARG 402 HB3 -1.03 -0.06 -0.01 -0.04 1.80 0.66 1qniA1 ARG 402 HG2 0.04 -0.11 -0.01 -0.04 1.67 1.55 1qniA1 ARG 402 HG3 -0.15 0.05 0.03 -0.04 1.67 1.56 1qniA1 ARG 402 HD2 -0.28 -0.06 -0.01 -0.04 3.22 2.84 1qniA1 ARG 402 HD3 -0.35 -0.00 0.02 -0.04 3.22 2.85 1qniA1 PHE 403 H 0.01 0.23 -0.29 -0.55 8.34 7.74 1qniA1 PHE 403 HA 0.01 0.14 0.77 -0.75 4.62 4.79 1qniA1 PHE 403 HB2 0.03 0.06 -0.10 -0.04 3.15 3.10 1qniA1 PHE 403 HB3 0.01 -0.07 0.09 -0.04 3.06 3.05 1qniA1 PHE 403 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 1qniA1 PHE 403 HE2 -0.01 0.11 -0.13 -0.04 7.38 7.31 1qniA1 PHE 403 HZ -0.02 -0.12 -0.43 -0.04 7.32 6.71 1qniA1 LEU 404 H 0.17 0.06 0.10 -0.55 8.37 8.15 1qniA1 LEU 404 HA 0.05 0.06 0.41 -0.75 4.35 4.12 1qniA1 LEU 404 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1qniA1 LEU 404 HB3 0.03 0.11 0.02 -0.04 1.64 1.75 1qniA1 LEU 404 HG 0.06 -0.03 0.08 -0.04 1.64 1.70 1qniA1 LEU 404 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1qniA1 LEU 404 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1qniA1 PRO 405 HA -0.08 0.09 0.49 -0.51 4.44 4.42 1qniA1 PRO 405 HB2 -0.04 -0.06 0.02 -0.04 2.28 2.16 1qniA1 PRO 405 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1qniA1 PRO 405 HG2 -0.01 0.00 0.11 -0.04 2.03 2.10 1qniA1 PRO 405 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1qniA1 PRO 405 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1qniA1 PRO 405 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1qniA1 VAL 406 H -0.14 0.20 0.16 -0.55 8.24 7.91 1qniA1 VAL 406 HA -0.02 0.15 0.85 -0.75 4.13 4.36 1qniA1 VAL 406 HB -0.00 -0.07 0.19 -0.04 2.12 2.20 1qniA1 VAL 406 HG13 -0.00 0.04 -0.23 -0.04 0.97 0.74 1qniA1 VAL 406 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.95 1qniA1 GLY 407 H -0.08 0.02 0.02 -0.55 8.43 7.84 1qniA1 GLY 407 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.79 1qniA1 GLY 407 HA3 -0.00 0.22 0.90 -0.51 4.01 4.62 1qniA1 PRO 408 HA 0.11 0.04 0.39 -0.51 4.44 4.48 1qniA1 PRO 408 HB2 0.06 0.01 0.06 -0.04 2.28 2.38 1qniA1 PRO 408 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1qniA1 PRO 408 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1qniA1 PRO 408 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1qniA1 PRO 408 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1qniA1 PRO 408 HD3 0.02 0.08 0.21 -0.04 3.65 3.91 1qniA1 LEU 409 H 0.07 0.07 -0.28 -0.55 8.37 7.69 1qniA1 LEU 409 HA 0.16 0.05 0.60 -0.75 4.35 4.40 1qniA1 LEU 409 HB2 0.08 -0.07 0.08 -0.04 1.64 1.69 1qniA1 LEU 409 HB3 0.09 0.04 0.03 -0.04 1.64 1.76 1qniA1 LEU 409 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 1qniA1 LEU 409 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1qniA1 LEU 409 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 1qniA1 HIS 410 H 0.30 0.11 0.21 -0.55 8.41 8.49 1qniA1 HIS 410 HA 0.08 0.20 0.81 -0.75 4.63 4.97 1qniA1 HIS 410 HB2 0.13 -0.07 0.09 -0.04 3.26 3.37 1qniA1 HIS 410 HB3 0.14 0.07 0.09 -0.04 3.20 3.46 1qniA1 HIS 410 HD2 0.08 0.08 0.06 -0.04 6.97 7.14 1qniA1 HIS 410 HE1 0.00 -0.06 0.01 -0.04 7.75 7.65 1qniA1 PRO 411 HA 0.07 0.04 0.55 -0.51 4.44 4.59 1qniA1 PRO 411 HB2 -0.05 0.03 0.06 -0.04 2.28 2.27 1qniA1 PRO 411 HB3 0.02 -0.04 -0.03 -0.04 2.02 1.93 1qniA1 PRO 411 HG2 0.24 0.04 -0.09 -0.04 2.03 2.18 1qniA1 PRO 411 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 1qniA1 PRO 411 HD2 0.22 0.07 0.15 -0.04 3.68 4.08 1qniA1 PRO 411 HD3 0.09 0.16 0.10 -0.04 3.65 3.96 1qniA1 GLU 412 H 0.05 0.81 0.33 -0.55 8.60 9.24 1qniA1 GLU 412 HA 0.12 0.15 0.48 -0.75 4.29 4.29 1qniA1 GLU 412 HB2 0.07 -0.08 -0.03 -0.04 2.09 2.02 1qniA1 GLU 412 HB3 0.06 0.24 0.12 -0.04 1.99 2.36 1qniA1 GLU 412 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.21 1qniA1 GLU 412 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1qniA1 ASN 413 H 0.14 0.41 -0.03 -0.55 8.53 8.50 1qniA1 ASN 413 HA 0.26 0.19 0.71 -0.75 4.76 5.17 1qniA1 ASN 413 HB2 0.35 0.00 -0.24 -0.04 2.88 2.94 1qniA1 ASN 413 HB3 0.15 0.16 0.11 -0.04 2.79 3.17 1qniA1 ASN 413 HD21 -0.08 -0.11 -0.03 -0.04 7.03 6.77 1qniA1 ASN 413 HD22 -0.06 0.29 0.09 -0.04 7.74 8.02 1qniA1 ASP 414 H 0.17 0.68 0.12 -0.55 8.40 8.82 1qniA1 ASP 414 HA 0.16 0.24 1.03 -0.75 4.63 5.31 1qniA1 ASP 414 HB2 0.28 0.06 0.11 -0.04 2.71 3.12 1qniA1 ASP 414 HB3 0.41 -0.07 -0.13 -0.04 2.70 2.87 1qniA1 GLN 415 H 0.12 0.60 0.32 -0.55 8.47 8.96 1qniA1 GLN 415 HA 0.11 0.26 1.12 -0.75 4.36 5.10 1qniA1 GLN 415 HB2 0.06 -0.09 0.13 -0.04 2.15 2.21 1qniA1 GLN 415 HB3 0.05 0.04 0.06 -0.04 2.02 2.12 1qniA1 GLN 415 HG2 0.04 0.01 -0.07 -0.04 2.40 2.33 1qniA1 GLN 415 HG3 0.06 0.08 -0.17 -0.04 2.39 2.32 1qniA1 GLN 415 HE21 -0.09 -0.04 0.01 -0.04 6.97 6.81 1qniA1 GLN 415 HE22 -0.05 0.05 -0.06 -0.04 7.69 7.60 1qniA1 LEU 416 H 0.12 0.45 0.35 -0.55 8.37 8.75 1qniA1 LEU 416 HA 0.07 0.15 0.80 -0.75 4.35 4.60 1qniA1 LEU 416 HB2 -0.06 0.05 0.07 -0.04 1.64 1.66 1qniA1 LEU 416 HB3 -0.02 -0.06 0.19 -0.04 1.64 1.72 1qniA1 LEU 416 HG -0.34 -0.01 -0.19 -0.04 1.64 1.07 1qniA1 LEU 416 HD13 -0.33 0.00 -0.06 -0.04 0.93 0.50 1qniA1 LEU 416 HD23 -0.89 0.01 -0.02 -0.04 0.89 -0.05 1qniA1 ILE 417 H 0.17 0.73 0.43 -0.55 8.25 9.03 1qniA1 ILE 417 HA 0.18 0.19 1.05 -0.75 4.18 4.84 1qniA1 ILE 417 HB 0.11 -0.02 -0.01 -0.04 1.89 1.92 1qniA1 ILE 417 HG12 0.09 -0.02 -0.24 -0.04 1.49 1.27 1qniA1 ILE 417 HG13 0.10 0.01 -0.61 -0.04 1.21 0.67 1qniA1 ILE 417 HG23 0.10 -0.01 -0.40 -0.04 0.93 0.58 1qniA1 ILE 417 HD13 0.08 -0.01 -0.21 -0.04 0.88 0.70 1qniA1 ASP 418 H 0.22 0.77 0.31 -0.55 8.40 9.16 1qniA1 ASP 418 HA -0.05 0.12 0.74 -0.75 4.63 4.68 1qniA1 ASP 418 HB2 0.20 0.04 0.14 -0.04 2.71 3.06 1qniA1 ASP 418 HB3 0.05 0.01 0.24 -0.04 2.70 2.97 1qniA1 ILE 419 H -0.18 0.53 0.18 -0.55 8.25 8.23 1qniA1 ILE 419 HA 0.00 0.22 0.82 -0.75 4.18 4.47 1qniA1 ILE 419 HB -0.11 0.02 -0.07 -0.04 1.89 1.69 1qniA1 ILE 419 HG12 -0.09 -0.03 -0.63 -0.04 1.49 0.71 1qniA1 ILE 419 HG13 -0.15 0.23 -0.86 -0.04 1.21 0.39 1qniA1 ILE 419 HG23 -0.14 -0.02 -0.40 -0.04 0.93 0.33 1qniA1 ILE 419 HD13 -0.30 -0.03 -0.38 -0.04 0.88 0.13 1qniA1 SER 420 H -0.22 0.05 0.11 -0.55 8.46 7.84 1qniA1 SER 420 HA -0.11 0.38 0.59 -0.75 4.49 4.60 1qniA1 SER 420 HB2 -0.14 0.01 0.13 -0.04 3.95 3.90 1qniA1 SER 420 HB3 -0.30 -0.05 0.24 -0.04 3.93 3.77 1qniA1 GLY 421 H -0.05 0.00 -0.42 -0.55 8.43 7.42 1qniA1 GLY 421 HA2 -0.02 0.19 0.73 -0.51 4.01 4.41 1qniA1 GLY 421 HA3 -0.01 -0.05 0.26 -0.51 4.01 3.70 1qniA1 GLU 422 H 0.01 0.10 0.11 -0.55 8.60 8.27 1qniA1 GLU 422 HA 0.03 0.14 0.43 -0.75 4.29 4.13 1qniA1 GLU 422 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1qniA1 GLU 422 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1qniA1 GLU 422 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1qniA1 GLU 422 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 1qniA1 GLU 423 H 0.02 0.02 -0.28 -0.55 8.60 7.82 1qniA1 GLU 423 HA 0.05 0.18 0.90 -0.75 4.29 4.66 1qniA1 GLU 423 HB2 0.02 -0.07 -0.09 -0.04 2.09 1.91 1qniA1 GLU 423 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.90 1qniA1 GLU 423 HG2 0.04 0.10 -0.01 -0.04 2.34 2.42 1qniA1 GLU 423 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 1qniA1 MET 424 H 0.08 0.09 0.04 -0.55 8.47 8.13 1qniA1 MET 424 HA 0.09 0.24 0.47 -0.75 4.52 4.56 1qniA1 MET 424 HB2 0.10 -0.04 -0.02 -0.04 2.15 2.15 1qniA1 MET 424 HB3 0.11 -0.02 -0.14 -0.04 2.03 1.95 1qniA1 MET 424 HG2 0.28 0.06 -0.16 -0.04 2.63 2.77 1qniA1 MET 424 HG3 0.17 -0.00 -0.08 -0.04 2.56 2.61 1qniA1 MET 424 HE3 0.11 0.02 -0.17 -0.04 2.10 2.03 1qniA1 LYS 425 H 0.08 0.42 0.19 -0.55 8.42 8.56 1qniA1 LYS 425 HA 0.06 0.12 0.85 -0.75 4.32 4.59 1qniA1 LYS 425 HB2 0.07 -0.06 0.14 -0.04 1.87 1.98 1qniA1 LYS 425 HB3 0.07 0.08 -0.01 -0.04 1.79 1.89 1qniA1 LYS 425 HG2 0.04 0.04 -0.14 -0.04 1.46 1.36 1qniA1 LYS 425 HG3 0.04 0.15 -0.51 -0.04 1.46 1.09 1qniA1 LYS 425 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.59 1qniA1 LYS 425 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1qniA1 LYS 425 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1qniA1 LYS 425 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1qniA1 LEU 426 H 0.06 0.15 0.10 -0.55 8.37 8.13 1qniA1 LEU 426 HA 0.09 0.04 0.53 -0.75 4.35 4.25 1qniA1 LEU 426 HB2 0.04 0.01 0.06 -0.04 1.64 1.70 1qniA1 LEU 426 HB3 0.04 0.00 0.11 -0.04 1.64 1.75 1qniA1 LEU 426 HG 0.03 0.03 -0.33 -0.04 1.64 1.33 1qniA1 LEU 426 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1qniA1 LEU 426 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1qniA1 VAL 427 H 0.11 0.50 0.47 -0.55 8.24 8.77 1qniA1 VAL 427 HA 0.11 0.20 1.03 -0.75 4.13 4.72 1qniA1 VAL 427 HB 0.13 0.01 0.03 -0.04 2.12 2.25 1qniA1 VAL 427 HG13 0.11 -0.00 -0.01 -0.04 0.97 1.02 1qniA1 VAL 427 HG23 0.27 0.02 -0.10 -0.04 0.95 1.10 1qniA1 HIS 428 H 0.12 0.28 0.37 -0.55 8.41 8.63 1qniA1 HIS 428 HA 0.03 0.17 0.79 -0.75 4.63 4.86 1qniA1 HIS 428 HB2 -0.04 0.13 -0.23 -0.04 3.26 3.08 1qniA1 HIS 428 HB3 -0.06 -0.15 0.07 -0.04 3.20 3.02 1qniA1 HIS 428 HD2 0.01 0.01 0.07 -0.04 6.97 7.02 1qniA1 HIS 428 HE1 -0.06 -0.00 -0.08 -0.04 7.75 7.57 1qniA1 ASP 429 H -0.55 0.26 0.12 -0.55 8.40 7.69 1qniA1 ASP 429 HA -0.00 0.08 0.80 -0.75 4.63 4.76 1qniA1 ASP 429 HB2 -0.12 -0.00 0.18 -0.04 2.71 2.73 1qniA1 ASP 429 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 1qniA1 GLY 430 H 0.13 0.55 0.10 -0.55 8.43 8.67 1qniA1 GLY 430 HA2 0.08 0.20 0.83 -0.51 4.01 4.61 1qniA1 GLY 430 HA3 0.13 0.01 0.34 -0.51 4.01 3.99 1qniA1 PRO 431 HA -0.29 0.34 0.56 -0.51 4.44 4.54 1qniA1 PRO 431 HB2 -0.57 -0.02 -0.03 -0.04 2.28 1.61 1qniA1 PRO 431 HB3 -2.28 0.03 0.05 -0.04 2.02 -0.23 1qniA1 PRO 431 HG2 -0.29 -0.02 0.11 -0.04 2.03 1.79 1qniA1 PRO 431 HG3 -0.49 0.01 0.09 -0.04 2.03 1.59 1qniA1 PRO 431 HD2 -0.10 0.07 0.32 -0.04 3.68 3.93 1qniA1 PRO 431 HD3 -0.23 0.25 0.19 -0.04 3.65 3.81 1qniA1 THR 432 H -0.04 0.41 0.19 -0.55 8.28 8.30 1qniA1 THR 432 HA -0.04 0.15 0.82 -0.75 4.39 4.58 1qniA1 THR 432 HB 0.08 -0.05 -0.09 -0.04 4.32 4.22 1qniA1 THR 432 HG23 0.09 0.06 -0.08 -0.04 1.22 1.25 1qniA1 TYR 433 H 0.12 0.13 0.06 -0.55 8.29 8.05 1qniA1 TYR 433 HA -0.01 0.11 0.62 -0.75 4.56 4.52 1qniA1 TYR 433 HB2 -0.04 0.02 0.03 -0.04 3.06 3.03 1qniA1 TYR 433 HB3 -0.03 0.02 -0.01 -0.04 2.98 2.91 1qniA1 TYR 433 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.05 1qniA1 TYR 433 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1qniA1 ALA 434 H -1.39 0.12 0.10 -0.55 8.40 6.67 1qniA1 ALA 434 HA -0.53 -0.01 0.37 -0.75 4.34 3.42 1qniA1 ALA 434 HB3 -0.53 -0.00 0.03 -0.04 1.41 0.87 1qniA1 GLU 435 H -0.13 0.04 -0.11 -0.55 8.60 7.86 1qniA1 GLU 435 HA -0.06 0.12 0.31 -0.75 4.29 3.91 1qniA1 GLU 435 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1qniA1 GLU 435 HB3 0.11 -0.14 0.01 -0.04 1.99 1.92 1qniA1 GLU 435 HG2 -0.47 0.04 -0.35 -0.04 2.34 1.52 1qniA1 GLU 435 HG3 -0.16 0.11 -0.02 -0.04 2.34 2.22 1qniA1 PRO 436 HA 0.06 0.02 0.44 -0.51 4.44 4.45 1qniA1 PRO 436 HB2 0.12 -0.08 -0.07 -0.04 2.28 2.22 1qniA1 PRO 436 HB3 0.24 0.20 0.06 -0.04 2.02 2.48 1qniA1 PRO 436 HG2 0.14 -0.01 -0.06 -0.04 2.03 2.06 1qniA1 PRO 436 HG3 0.29 -0.02 -0.09 -0.04 2.03 2.17 1qniA1 PRO 436 HD2 0.03 -0.01 -0.00 -0.04 3.68 3.66 1qniA1 PRO 436 HD3 0.06 0.42 -0.26 -0.04 3.65 3.82 1qniA1 HIS 437 H 0.03 0.07 0.16 -0.55 8.41 8.13 1qniA1 HIS 437 HA 0.01 0.18 0.90 -0.75 4.63 4.97 1qniA1 HIS 437 HB2 -0.26 0.05 0.43 -0.04 3.26 3.44 1qniA1 HIS 437 HB3 -0.03 -0.04 0.12 -0.04 3.20 3.21 1qniA1 HIS 437 HD2 -0.26 0.04 0.04 -0.04 6.97 6.75 1qniA1 HIS 437 HE1 -0.13 -0.00 -0.05 -0.04 7.75 7.51 1qniA1 ASP 438 H -0.32 0.48 0.41 -0.55 8.40 8.42 1qniA1 ASP 438 HA -0.42 0.14 0.93 -0.75 4.63 4.53 1qniA1 ASP 438 HB2 -1.42 -0.06 0.15 -0.04 2.71 1.34 1qniA1 ASP 438 HB3 -0.32 0.06 0.24 -0.04 2.70 2.64 1qniA1 CYS 439 H -0.47 0.28 0.25 -0.55 8.50 8.02 1qniA1 CYS 439 HA -0.45 0.29 0.74 -0.75 4.58 4.41 1qniA1 CYS 439 HB2 -1.22 -0.00 -0.17 -0.04 2.97 1.54 1qniA1 CYS 439 HB3 -1.58 0.04 -0.25 -0.04 2.97 1.15 1qniA1 ILE 440 H -0.24 0.43 0.24 -0.55 8.25 8.12 1qniA1 ILE 440 HA -0.94 0.11 0.94 -0.75 4.18 3.54 1qniA1 ILE 440 HB -0.26 0.21 -0.04 -0.04 1.89 1.76 1qniA1 ILE 440 HG12 -0.06 0.02 -0.16 -0.04 1.49 1.25 1qniA1 ILE 440 HG13 0.16 -0.08 0.19 -0.04 1.21 1.45 1qniA1 ILE 440 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1qniA1 ILE 440 HD13 -0.20 -0.02 0.09 -0.04 0.88 0.71 1qniA1 LEU 441 H 0.33 0.11 0.18 -0.55 8.37 8.45 1qniA1 LEU 441 HA 0.21 0.46 1.08 -0.75 4.35 5.34 1qniA1 LEU 441 HB2 0.26 -0.21 0.09 -0.04 1.64 1.73 1qniA1 LEU 441 HB3 0.17 0.05 -0.03 -0.04 1.64 1.79 1qniA1 LEU 441 HG 0.19 -0.02 -0.25 -0.04 1.64 1.51 1qniA1 LEU 441 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.72 1qniA1 LEU 441 HD23 0.21 0.03 -0.25 -0.04 0.89 0.84 1qniA1 VAL 442 H 0.35 0.58 0.30 -0.55 8.24 8.92 1qniA1 VAL 442 HA 0.50 0.09 0.92 -0.75 4.13 4.89 1qniA1 VAL 442 HB 0.32 0.03 0.03 -0.04 2.12 2.46 1qniA1 VAL 442 HG13 0.12 -0.00 -0.29 -0.04 0.97 0.75 1qniA1 VAL 442 HG23 0.32 0.05 -0.13 -0.04 0.95 1.15 1qniA1 ARG 443 H 0.28 0.12 0.16 -0.55 8.46 8.46 1qniA1 ARG 443 HA -0.12 0.14 0.53 -0.75 4.34 4.13 1qniA1 ARG 443 HB2 0.08 -0.01 0.12 -0.04 1.90 2.04 1qniA1 ARG 443 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.83 1qniA1 ARG 443 HG2 -0.09 0.00 0.06 -0.04 1.67 1.60 1qniA1 ARG 443 HG3 0.10 -0.01 0.10 -0.04 1.67 1.81 1qniA1 ARG 443 HD2 -0.08 0.03 0.06 -0.04 3.22 3.19 1qniA1 ARG 443 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 1qniA1 ARG 444 H -0.04 0.57 0.39 -0.55 8.46 8.82 1qniA1 ARG 444 HA 0.40 0.03 0.36 -0.75 4.34 4.37 1qniA1 ARG 444 HB2 -0.00 0.11 0.05 -0.04 1.90 2.02 1qniA1 ARG 444 HB3 0.00 -0.09 0.21 -0.04 1.80 1.89 1qniA1 ARG 444 HG2 0.09 0.01 -0.29 -0.04 1.67 1.43 1qniA1 ARG 444 HG3 0.11 -0.02 -0.02 -0.04 1.67 1.70 1qniA1 ARG 444 HD2 -0.03 0.16 0.02 -0.04 3.22 3.33 1qniA1 ARG 444 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 1qniA1 ASP 445 H 0.04 0.04 -0.17 -0.55 8.40 7.76 1qniA1 ASP 445 HA 0.05 0.22 0.49 -0.75 4.63 4.64 1qniA1 ASP 445 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1qniA1 ASP 445 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1qniA1 GLN 446 H 0.09 0.42 -0.52 -0.55 8.47 7.92 1qniA1 GLN 446 HA 0.05 0.17 0.57 -0.75 4.36 4.39 1qniA1 GLN 446 HB2 0.15 0.04 -0.01 -0.04 2.15 2.29 1qniA1 GLN 446 HB3 0.13 -0.01 0.03 -0.04 2.02 2.14 1qniA1 GLN 446 HG2 0.07 0.10 -0.07 -0.04 2.40 2.47 1qniA1 GLN 446 HG3 0.10 -0.12 -0.02 -0.04 2.39 2.30 1qniA1 GLN 446 HE21 -0.01 -0.13 0.13 -0.04 6.97 6.92 1qniA1 GLN 446 HE22 0.07 0.18 0.08 -0.04 7.69 7.98 1qniA1 ILE 447 H 0.02 0.33 -0.41 -0.55 8.25 7.64 1qniA1 ILE 447 HA -0.09 0.14 0.81 -0.75 4.18 4.29 1qniA1 ILE 447 HB -0.35 0.12 0.07 -0.04 1.89 1.69 1qniA1 ILE 447 HG12 -0.08 -0.08 -0.37 -0.04 1.49 0.92 1qniA1 ILE 447 HG13 -0.63 -0.05 -0.13 -0.04 1.21 0.35 1qniA1 ILE 447 HG23 -0.34 -0.01 -0.25 -0.04 0.93 0.29 1qniA1 ILE 447 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.68 1qniA1 LYS 448 H -0.07 0.26 0.00 -0.55 8.42 8.06 1qniA1 LYS 448 HA -0.02 0.14 0.86 -0.75 4.32 4.54 1qniA1 LYS 448 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.89 1qniA1 LYS 448 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1qniA1 LYS 448 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.36 1qniA1 LYS 448 HG3 -0.02 -0.00 -0.39 -0.04 1.46 1.01 1qniA1 LYS 448 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.57 1qniA1 LYS 448 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1qniA1 LYS 448 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1qniA1 LYS 448 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.93 1qniA1 THR 449 H -0.01 0.14 0.05 -0.55 8.28 7.90 1qniA1 THR 449 HA -0.05 0.22 0.91 -0.75 4.39 4.71 1qniA1 THR 449 HB 0.00 -0.06 -0.07 -0.04 4.32 4.15 1qniA1 THR 449 HG23 -0.02 0.04 0.05 -0.04 1.22 1.24 1qniA1 LYS 450 H -0.07 0.62 0.31 -0.55 8.42 8.73 1qniA1 LYS 450 HA -0.05 0.10 0.90 -0.75 4.32 4.52 1qniA1 LYS 450 HB2 -0.13 0.02 0.02 -0.04 1.87 1.74 1qniA1 LYS 450 HB3 -0.09 0.07 0.06 -0.04 1.79 1.78 1qniA1 LYS 450 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.33 1qniA1 LYS 450 HG3 -0.06 0.00 -0.13 -0.04 1.46 1.23 1qniA1 LYS 450 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 1qniA1 LYS 450 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 1qniA1 LYS 450 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1qniA1 LYS 450 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 1qniA1 LYS 451 H -0.04 0.10 0.17 -0.55 8.42 8.08 1qniA1 LYS 451 HA -0.05 0.20 0.80 -0.75 4.32 4.51 1qniA1 LYS 451 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1qniA1 LYS 451 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 1qniA1 LYS 451 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1qniA1 LYS 451 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.45 1qniA1 LYS 451 HD2 -0.02 0.05 -0.29 -0.04 1.69 1.39 1qniA1 LYS 451 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 1qniA1 LYS 451 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1qniA1 LYS 451 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1qniA1 ILE 452 H -0.06 0.11 0.10 -0.55 8.25 7.84 1qniA1 ILE 452 HA -0.07 0.20 0.74 -0.75 4.18 4.29 1qniA1 ILE 452 HB 0.04 0.15 0.02 -0.04 1.89 2.07 1qniA1 ILE 452 HG12 -0.00 -0.15 -0.03 -0.04 1.49 1.27 1qniA1 ILE 452 HG13 0.02 0.03 -0.27 -0.04 1.21 0.95 1qniA1 ILE 452 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.60 1qniA1 ILE 452 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 1qniA1 TYR 453 H 0.19 0.67 0.15 -0.55 8.29 8.75 1qniA1 TYR 453 HA 0.09 0.05 0.64 -0.75 4.56 4.58 1qniA1 TYR 453 HB2 0.15 0.14 -0.28 -0.04 3.06 3.03 1qniA1 TYR 453 HB3 0.33 0.07 -0.08 -0.04 2.98 3.25 1qniA1 TYR 453 HD2 0.13 0.03 -0.14 -0.04 7.15 7.12 1qniA1 TYR 453 HE2 0.15 -0.06 -0.08 -0.04 6.85 6.82 1qniA1 GLU 454 H 0.26 0.09 0.19 -0.55 8.60 8.60 1qniA1 GLU 454 HA 0.11 0.17 0.69 -0.75 4.29 4.51 1qniA1 GLU 454 HB2 0.06 -0.10 0.03 -0.04 2.09 2.05 1qniA1 GLU 454 HB3 0.06 0.01 0.07 -0.04 1.99 2.08 1qniA1 GLU 454 HG2 0.07 0.01 0.04 -0.04 2.34 2.41 1qniA1 GLU 454 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1qniA1 ARG 455 H 0.12 0.18 0.13 -0.55 8.46 8.34 1qniA1 ARG 455 HA 0.38 0.23 0.40 -0.75 4.34 4.59 1qniA1 ARG 455 HB2 0.09 -0.03 0.08 -0.04 1.90 2.00 1qniA1 ARG 455 HB3 0.13 -0.02 0.11 -0.04 1.80 1.99 1qniA1 ARG 455 HG2 0.10 0.02 0.08 -0.04 1.67 1.82 1qniA1 ARG 455 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 1qniA1 ARG 455 HD2 0.18 0.20 -0.04 -0.04 3.22 3.51 1qniA1 ARG 455 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 1qniA1 ASN 456 H 0.04 -0.03 -0.66 -0.55 8.53 7.33 1qniA1 ASN 456 HA -0.05 0.25 0.83 -0.75 4.76 5.04 1qniA1 ASN 456 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 1qniA1 ASN 456 HB3 0.01 -0.02 -0.06 -0.04 2.79 2.67 1qniA1 ASN 456 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.94 1qniA1 ASN 456 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1qniA1 ASP 457 H -0.27 0.46 -0.20 -0.55 8.40 7.84 1qniA1 ASP 457 HA -0.11 0.11 0.48 -0.75 4.63 4.36 1qniA1 ASP 457 HB2 0.06 0.00 0.20 -0.04 2.71 2.93 1qniA1 ASP 457 HB3 -0.61 0.00 0.09 -0.04 2.70 2.14 1qniA1 PRO 458 HA -0.09 0.06 0.44 -0.51 4.44 4.34 1qniA1 PRO 458 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1qniA1 PRO 458 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1qniA1 PRO 458 HG2 -0.01 0.05 0.11 -0.04 2.03 2.15 1qniA1 PRO 458 HG3 -0.03 0.09 0.13 -0.04 2.03 2.18 1qniA1 PRO 458 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 1qniA1 PRO 458 HD3 -0.05 0.17 0.29 -0.04 3.65 4.02 1qniA1 TYR 459 H 0.03 0.10 -0.26 -0.55 8.29 7.60 1qniA1 TYR 459 HA 0.01 0.11 0.33 -0.75 4.56 4.26 1qniA1 TYR 459 HB2 0.06 -0.03 0.07 -0.04 3.06 3.12 1qniA1 TYR 459 HB3 -0.02 0.02 -0.03 -0.04 2.98 2.90 1qniA1 TYR 459 HD2 0.06 0.01 0.06 -0.04 7.15 7.25 1qniA1 TYR 459 HE2 0.20 0.00 -0.02 -0.04 6.85 6.99 1qniA1 PHE 460 H -0.48 0.42 -0.55 -0.55 8.34 7.18 1qniA1 PHE 460 HA -0.09 0.10 0.70 -0.75 4.62 4.58 1qniA1 PHE 460 HB2 -0.09 -0.17 0.20 -0.04 3.15 3.06 1qniA1 PHE 460 HB3 -0.23 0.28 0.12 -0.04 3.06 3.19 1qniA1 PHE 460 HD2 -0.20 -0.04 -0.08 -0.04 7.28 6.92 1qniA1 PHE 460 HE2 -0.26 0.06 0.01 -0.04 7.38 7.15 1qniA1 PHE 460 HZ -0.01 0.23 0.01 -0.04 7.32 7.51 1qniA1 ALA 461 H -0.05 0.67 0.07 -0.55 8.40 8.54 1qniA1 ALA 461 HA -0.04 0.08 0.37 -0.75 4.34 4.00 1qniA1 ALA 461 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1qniA1 SER 462 H 0.03 0.19 -0.13 -0.55 8.46 8.01 1qniA1 SER 462 HA 0.03 0.09 0.38 -0.75 4.49 4.24 1qniA1 SER 462 HB2 0.03 0.03 -0.05 -0.04 3.95 3.92 1qniA1 SER 462 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 1qniA1 CYS 463 H 0.10 0.14 -0.43 -0.55 8.50 7.77 1qniA1 CYS 463 HA 0.21 0.05 0.30 -0.75 4.58 4.38 1qniA1 CYS 463 HB2 0.18 0.23 0.11 -0.04 2.97 3.45 1qniA1 CYS 463 HB3 0.15 -0.01 -0.10 -0.04 2.97 2.96 1qniA1 ARG 464 H 0.11 0.51 -0.05 -0.55 8.46 8.47 1qniA1 ARG 464 HA 0.01 0.01 0.48 -0.75 4.34 4.09 1qniA1 ARG 464 HB2 0.03 -0.04 0.11 -0.04 1.90 1.97 1qniA1 ARG 464 HB3 0.10 -0.01 0.10 -0.04 1.80 1.95 1qniA1 ARG 464 HG2 0.11 0.18 0.15 -0.04 1.67 2.07 1qniA1 ARG 464 HG3 0.03 0.04 0.00 -0.04 1.67 1.70 1qniA1 ARG 464 HD2 0.06 -0.08 0.03 -0.04 3.22 3.19 1qniA1 ARG 464 HD3 0.18 0.07 0.05 -0.04 3.22 3.48 1qniA1 ALA 465 H 0.03 0.38 -0.47 -0.55 8.40 7.78 1qniA1 ALA 465 HA -0.01 0.05 0.54 -0.75 4.34 4.16 1qniA1 ALA 465 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1qniA1 GLN 466 H 0.01 0.45 -0.18 -0.55 8.47 8.21 1qniA1 GLN 466 HA -0.01 0.05 0.49 -0.75 4.36 4.14 1qniA1 GLN 466 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 1qniA1 GLN 466 HB3 -0.05 0.15 0.12 -0.04 2.02 2.20 1qniA1 GLN 466 HG2 0.10 -0.03 -0.06 -0.04 2.40 2.36 1qniA1 GLN 466 HG3 -0.03 -0.01 -0.17 -0.04 2.39 2.14 1qniA1 GLN 466 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1qniA1 GLN 466 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1qniA1 ALA 467 H -0.04 0.32 -0.22 -0.55 8.40 7.91 1qniA1 ALA 467 HA -0.20 0.03 0.35 -0.75 4.34 3.76 1qniA1 ALA 467 HB3 -0.09 0.06 0.06 -0.04 1.41 1.40 1qniA1 GLU 468 H -0.05 0.53 -0.17 -0.55 8.60 8.36 1qniA1 GLU 468 HA -0.07 0.01 0.39 -0.75 4.29 3.87 1qniA1 GLU 468 HB2 -0.03 0.07 0.18 -0.04 2.09 2.27 1qniA1 GLU 468 HB3 -0.03 0.12 0.15 -0.04 1.99 2.19 1qniA1 GLU 468 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1qniA1 GLU 468 HG3 -0.03 0.00 -0.19 -0.04 2.34 2.08 1qniA1 LYS 469 H -0.04 0.40 -0.25 -0.55 8.42 7.98 1qniA1 LYS 469 HA -0.03 0.01 0.36 -0.75 4.32 3.90 1qniA1 LYS 469 HB2 -0.02 0.11 0.08 -0.04 1.87 2.00 1qniA1 LYS 469 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1qniA1 LYS 469 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.39 1qniA1 LYS 469 HG3 -0.02 0.37 0.17 -0.04 1.46 1.94 1qniA1 LYS 469 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1qniA1 LYS 469 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 1qniA1 LYS 469 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1qniA1 LYS 469 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1qniA1 ASP 470 H -0.08 0.33 -0.51 -0.55 8.40 7.59 1qniA1 ASP 470 HA -0.07 0.07 0.57 -0.75 4.63 4.45 1qniA1 ASP 470 HB2 -0.19 0.07 0.09 -0.04 2.71 2.64 1qniA1 ASP 470 HB3 -0.16 -0.09 0.05 -0.04 2.70 2.45 1qniA1 GLY 471 H -0.10 0.47 -0.52 -0.55 8.43 7.73 1qniA1 GLY 471 HA2 -0.09 0.01 0.30 -0.51 4.01 3.72 1qniA1 GLY 471 HA3 -0.09 -0.02 0.37 -0.51 4.01 3.76 1qniA1 VAL 472 H -0.22 0.61 -0.11 -0.55 8.24 7.97 1qniA1 VAL 472 HA -0.20 0.21 0.97 -0.75 4.13 4.35 1qniA1 VAL 472 HB -0.46 -0.07 -0.12 -0.04 2.12 1.43 1qniA1 VAL 472 HG13 -0.47 0.03 -0.31 -0.04 0.97 0.18 1qniA1 VAL 472 HG23 -1.00 -0.00 -0.18 -0.04 0.95 -0.27 1qniA1 THR 473 H -0.14 0.20 0.03 -0.55 8.28 7.83 1qniA1 THR 473 HA -0.08 0.17 0.76 -0.75 4.39 4.49 1qniA1 THR 473 HB -0.06 -0.06 0.12 -0.04 4.32 4.28 1qniA1 THR 473 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1qniA1 LEU 474 H -0.07 0.26 0.03 -0.55 8.37 8.05 1qniA1 LEU 474 HA -0.04 0.11 0.25 -0.75 4.35 3.92 1qniA1 LEU 474 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1qniA1 LEU 474 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.56 1qniA1 LEU 474 HG -0.04 0.02 -0.04 -0.04 1.64 1.54 1qniA1 LEU 474 HD13 0.03 0.00 -0.12 -0.04 0.93 0.81 1qniA1 LEU 474 HD23 0.11 0.01 -0.15 -0.04 0.89 0.83 1qniA1 GLU 475 H -0.02 0.03 -0.26 -0.55 8.60 7.81 1qniA1 GLU 475 HA -0.01 0.14 0.32 -0.75 4.29 3.98 1qniA1 GLU 475 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 1qniA1 GLU 475 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1qniA1 GLU 475 HG2 0.02 0.03 0.00 -0.04 2.34 2.34 1qniA1 GLU 475 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 1qniA1 SER 476 H -0.03 0.23 -0.40 -0.55 8.46 7.71 1qniA1 SER 476 HA -0.01 0.19 0.74 -0.75 4.49 4.65 1qniA1 SER 476 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1qniA1 SER 476 HB3 -0.01 0.00 -0.27 -0.04 3.93 3.61 1qniA1 ASP 477 H -0.05 0.49 0.12 -0.55 8.40 8.41 1qniA1 ASP 477 HA -0.04 0.18 0.79 -0.75 4.63 4.80 1qniA1 ASP 477 HB2 -0.14 0.03 -0.05 -0.04 2.71 2.50 1qniA1 ASP 477 HB3 -0.11 -0.02 -0.02 -0.04 2.70 2.50 1qniA1 ASN 478 H -0.03 0.17 -0.00 -0.55 8.53 8.12 1qniA1 ASN 478 HA 0.00 0.36 0.69 -0.75 4.76 5.05 1qniA1 ASN 478 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1qniA1 ASN 478 HB3 0.02 0.01 0.08 -0.04 2.79 2.85 1qniA1 ASN 478 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 1qniA1 ASN 478 HD22 0.01 0.06 -0.13 -0.04 7.74 7.63 1qniA1 LYS 479 H -0.00 0.20 0.09 -0.55 8.42 8.15 1qniA1 LYS 479 HA -0.02 0.21 1.01 -0.75 4.32 4.77 1qniA1 LYS 479 HB2 -0.09 0.01 -0.05 -0.04 1.87 1.69 1qniA1 LYS 479 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 1qniA1 LYS 479 HG2 -0.05 0.08 -0.15 -0.04 1.46 1.30 1qniA1 LYS 479 HG3 -0.08 -0.19 -0.20 -0.04 1.46 0.95 1qniA1 LYS 479 HD2 -0.17 0.02 -0.07 -0.04 1.69 1.43 1qniA1 LYS 479 HD3 -0.09 0.06 -0.03 -0.04 1.68 1.58 1qniA1 LYS 479 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 1qniA1 LYS 479 HE3 -0.10 -0.13 -0.01 -0.04 2.99 2.71 1qniA1 VAL 480 H -0.01 0.21 0.14 -0.55 8.24 8.03 1qniA1 VAL 480 HA -0.03 0.21 0.99 -0.75 4.13 4.55 1qniA1 VAL 480 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 1qniA1 VAL 480 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 1qniA1 VAL 480 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1qniA1 ILE 481 H 0.04 0.60 0.20 -0.55 8.25 8.54 1qniA1 ILE 481 HA -0.00 0.11 0.85 -0.75 4.18 4.39 1qniA1 ILE 481 HB 0.07 0.00 0.18 -0.04 1.89 2.10 1qniA1 ILE 481 HG12 -0.04 0.07 -0.03 -0.04 1.49 1.44 1qniA1 ILE 481 HG13 -0.02 -0.17 -0.24 -0.04 1.21 0.74 1qniA1 ILE 481 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1qniA1 ILE 481 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.72 1qniA1 ARG 482 H -0.00 0.18 0.22 -0.55 8.46 8.30 1qniA1 ARG 482 HA -0.01 0.17 0.90 -0.75 4.34 4.65 1qniA1 ARG 482 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.99 1qniA1 ARG 482 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 1qniA1 ARG 482 HG2 0.01 0.03 -0.13 -0.04 1.67 1.54 1qniA1 ARG 482 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 1qniA1 ARG 482 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1qniA1 ARG 482 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 1qniA1 ASP 483 H -0.01 0.92 0.18 -0.55 8.40 8.94 1qniA1 ASP 483 HA -0.01 0.14 0.81 -0.75 4.63 4.81 1qniA1 ASP 483 HB2 -0.01 0.03 -0.22 -0.04 2.71 2.48 1qniA1 ASP 483 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1qniA1 GLY 484 H -0.01 0.17 -0.05 -0.55 8.43 8.00 1qniA1 GLY 484 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 1qniA1 GLY 484 HA3 -0.01 0.04 0.59 -0.51 4.01 4.12 1qniA1 ASN 485 H -0.01 0.18 0.28 -0.55 8.53 8.44 1qniA1 ASN 485 HA -0.00 0.13 0.63 -0.75 4.76 4.77 1qniA1 ASN 485 HB2 -0.01 0.02 0.10 -0.04 2.88 2.94 1qniA1 ASN 485 HB3 -0.01 0.04 0.13 -0.04 2.79 2.91 1qniA1 ASN 485 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 1qniA1 ASN 485 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1qniA1 LYS 486 H -0.02 0.36 -0.15 -0.55 8.42 8.06 1qniA1 LYS 486 HA -0.05 0.28 0.91 -0.75 4.32 4.70 1qniA1 LYS 486 HB2 -0.02 0.09 0.15 -0.04 1.87 2.04 1qniA1 LYS 486 HB3 -0.04 0.02 0.02 -0.04 1.79 1.74 1qniA1 LYS 486 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 1qniA1 LYS 486 HG3 -0.02 -0.12 0.02 -0.04 1.46 1.30 1qniA1 LYS 486 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 1qniA1 LYS 486 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1qniA1 LYS 486 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 1qniA1 LYS 486 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1qniA1 VAL 487 H -0.09 0.67 0.26 -0.55 8.24 8.54 1qniA1 VAL 487 HA -0.03 0.20 0.92 -0.75 4.13 4.46 1qniA1 VAL 487 HB -0.07 -0.06 0.01 -0.04 2.12 1.96 1qniA1 VAL 487 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 1qniA1 VAL 487 HG23 -0.00 -0.00 -0.32 -0.04 0.95 0.59 1qniA1 ARG 488 H -0.03 0.68 0.22 -0.55 8.46 8.79 1qniA1 ARG 488 HA -0.12 0.21 1.07 -0.75 4.34 4.75 1qniA1 ARG 488 HB2 0.07 0.01 0.17 -0.04 1.90 2.11 1qniA1 ARG 488 HB3 -0.03 0.00 -0.03 -0.04 1.80 1.70 1qniA1 ARG 488 HG2 0.03 0.01 -0.06 -0.04 1.67 1.62 1qniA1 ARG 488 HG3 0.00 -0.04 -0.18 -0.04 1.67 1.41 1qniA1 ARG 488 HD2 0.05 -0.00 -0.10 -0.04 3.22 3.13 1qniA1 ARG 488 HD3 0.08 -0.02 -0.09 -0.04 3.22 3.15 1qniA1 VAL 489 H -0.27 0.68 0.27 -0.55 8.24 8.37 1qniA1 VAL 489 HA -0.16 0.17 0.99 -0.75 4.13 4.37 1qniA1 VAL 489 HB -0.57 -0.04 0.08 -0.04 2.12 1.56 1qniA1 VAL 489 HG13 -0.65 0.00 -0.29 -0.04 0.97 -0.01 1qniA1 VAL 489 HG23 -0.72 -0.01 -0.20 -0.04 0.95 -0.02 1qniA1 TYR 490 H 0.11 0.70 0.36 -0.55 8.29 8.91 1qniA1 TYR 490 HA -0.08 0.19 1.06 -0.75 4.56 4.97 1qniA1 TYR 490 HB2 -0.12 -0.14 0.11 -0.04 3.06 2.86 1qniA1 TYR 490 HB3 -0.12 0.08 -0.09 -0.04 2.98 2.81 1qniA1 TYR 490 HD2 -0.19 0.07 -0.12 -0.04 7.15 6.88 1qniA1 TYR 490 HE2 -0.41 -0.00 -0.13 -0.04 6.85 6.27 1qniA1 MET 491 H -0.06 0.71 0.39 -0.55 8.47 8.96 1qniA1 MET 491 HA -0.01 0.11 0.99 -0.75 4.52 4.86 1qniA1 MET 491 HB2 -0.16 0.05 0.05 -0.04 2.15 2.05 1qniA1 MET 491 HB3 0.02 -0.01 0.09 -0.04 2.03 2.09 1qniA1 MET 491 HG2 -0.06 0.00 -0.10 -0.04 2.63 2.44 1qniA1 MET 491 HG3 -0.24 -0.02 -0.44 -0.04 2.56 1.82 1qniA1 MET 491 HE3 -0.60 -0.01 -0.24 -0.04 2.10 1.20 1qniA1 THR 492 H 0.04 0.04 0.26 -0.55 8.28 8.07 1qniA1 THR 492 HA 0.01 0.21 0.98 -0.75 4.39 4.84 1qniA1 THR 492 HB 0.01 0.14 -0.14 -0.04 4.32 4.29 1qniA1 THR 492 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 1qniA1 SER 493 H 0.00 0.31 0.35 -0.55 8.46 8.58 1qniA1 SER 493 HA -0.05 0.23 0.89 -0.75 4.49 4.81 1qniA1 SER 493 HB2 -0.43 0.06 0.02 -0.04 3.95 3.56 1qniA1 SER 493 HB3 0.05 0.00 -0.20 -0.04 3.93 3.73 1qniA1 VAL 494 H -0.13 0.76 0.31 -0.55 8.24 8.62 1qniA1 VAL 494 HA 0.07 0.01 0.61 -0.75 4.13 4.06 1qniA1 VAL 494 HB 0.02 -0.06 0.04 -0.04 2.12 2.09 1qniA1 VAL 494 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.79 1qniA1 VAL 494 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 1qniA1 ALA 495 H 0.10 0.06 0.14 -0.55 8.40 8.15 1qniA1 ALA 495 HA 0.06 0.03 0.33 -0.75 4.34 4.01 1qniA1 ALA 495 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 1qniA1 PRO 496 HA -0.07 0.22 0.71 -0.51 4.44 4.79 1qniA1 PRO 496 HB2 -0.10 0.18 0.10 -0.04 2.28 2.41 1qniA1 PRO 496 HB3 -0.27 -0.22 -0.11 -0.04 2.02 1.37 1qniA1 PRO 496 HG2 -0.19 0.12 -0.03 -0.04 2.03 1.90 1qniA1 PRO 496 HG3 -0.41 -0.06 0.04 -0.04 2.03 1.56 1qniA1 PRO 496 HD2 -0.29 0.12 0.14 -0.04 3.68 3.60 1qniA1 PRO 496 HD3 -1.28 -0.00 0.12 -0.04 3.65 2.45 1qniA1 GLN 497 H -0.15 0.77 -0.27 -0.55 8.47 8.28 1qniA1 GLN 497 HA -0.10 0.17 1.03 -0.75 4.36 4.70 1qniA1 GLN 497 HB2 -0.04 -0.06 -0.09 -0.04 2.15 1.92 1qniA1 GLN 497 HB3 0.01 0.18 -0.03 -0.04 2.02 2.14 1qniA1 GLN 497 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.37 1qniA1 GLN 497 HG3 -0.06 -0.13 -0.52 -0.04 2.39 1.63 1qniA1 GLN 497 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1qniA1 GLN 497 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 1qniA1 TYR 498 H 0.11 0.20 0.18 -0.55 8.29 8.23 1qniA1 TYR 498 HA 0.01 0.17 0.81 -0.75 4.56 4.79 1qniA1 TYR 498 HB2 0.18 0.15 0.14 -0.04 3.06 3.49 1qniA1 TYR 498 HB3 0.16 -0.10 0.12 -0.04 2.98 3.12 1qniA1 TYR 498 HD2 0.15 0.09 -0.14 -0.04 7.15 7.21 1qniA1 TYR 498 HE2 0.23 0.02 -0.18 -0.04 6.85 6.88 1qniA1 GLY 499 H 0.15 0.67 0.34 -0.55 8.43 9.05 1qniA1 GLY 499 HA2 0.06 0.06 0.36 -0.51 4.01 3.99 1qniA1 GLY 499 HA3 0.06 -0.07 0.36 -0.51 4.01 3.85 1qniA1 MET 500 H 0.19 0.15 -0.34 -0.55 8.47 7.92 1qniA1 MET 500 HA 0.10 0.15 0.81 -0.75 4.52 4.83 1qniA1 MET 500 HB2 0.05 0.08 -0.11 -0.04 2.15 2.13 1qniA1 MET 500 HB3 0.09 -0.03 -0.05 -0.04 2.03 1.99 1qniA1 MET 500 HG2 0.24 -0.24 -0.21 -0.04 2.63 2.38 1qniA1 MET 500 HG3 0.11 0.06 0.10 -0.04 2.56 2.79 1qniA1 MET 500 HE3 -0.03 0.04 -0.25 -0.04 2.10 1.82 1qniA1 THR 501 H 0.12 0.15 0.17 -0.55 8.28 8.17 1qniA1 THR 501 HA 0.19 0.29 1.09 -0.75 4.39 5.21 1qniA1 THR 501 HB 0.03 0.01 0.26 -0.04 4.32 4.58 1qniA1 THR 501 HG23 0.11 0.03 -0.11 -0.04 1.22 1.20 1qniA1 ASP 502 H 0.20 0.16 0.07 -0.55 8.40 8.28 1qniA1 ASP 502 HA 0.04 0.39 0.68 -0.75 4.63 4.98 1qniA1 ASP 502 HB2 -0.03 0.05 -0.40 -0.04 2.71 2.29 1qniA1 ASP 502 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1qniA1 PHE 503 H -0.17 0.51 0.36 -0.55 8.34 8.48 1qniA1 PHE 503 HA 0.01 0.09 0.54 -0.75 4.62 4.50 1qniA1 PHE 503 HB2 -0.00 0.03 0.07 -0.04 3.15 3.20 1qniA1 PHE 503 HB3 0.01 0.08 -0.15 -0.04 3.06 2.96 1qniA1 PHE 503 HD2 0.03 0.03 -0.36 -0.04 7.28 6.94 1qniA1 PHE 503 HE2 -0.17 0.01 -0.26 -0.04 7.38 6.92 1qniA1 PHE 503 HZ 0.06 0.02 -0.20 -0.04 7.32 7.15 1qniA1 LYS 504 H 0.15 0.18 0.17 -0.55 8.42 8.37 1qniA1 LYS 504 HA -0.08 0.26 1.19 -0.75 4.32 4.93 1qniA1 LYS 504 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 1qniA1 LYS 504 HB3 0.02 0.05 -0.03 -0.04 1.79 1.78 1qniA1 LYS 504 HG2 -0.05 0.08 0.06 -0.04 1.46 1.52 1qniA1 LYS 504 HG3 -0.03 -0.06 -0.12 -0.04 1.46 1.20 1qniA1 LYS 504 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1qniA1 LYS 504 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1qniA1 LYS 504 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1qniA1 LYS 504 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1qniA1 VAL 505 H 0.01 0.67 0.39 -0.55 8.24 8.76 1qniA1 VAL 505 HA 0.06 0.11 0.59 -0.75 4.13 4.14 1qniA1 VAL 505 HB 0.07 -0.00 0.04 -0.04 2.12 2.18 1qniA1 VAL 505 HG13 0.21 -0.01 -0.33 -0.04 0.97 0.80 1qniA1 VAL 505 HG23 0.08 -0.01 -0.27 -0.04 0.95 0.71 1qniA1 LYS 506 H 0.04 0.17 0.12 -0.55 8.42 8.19 1qniA1 LYS 506 HA 0.04 0.21 1.00 -0.75 4.32 4.81 1qniA1 LYS 506 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 1qniA1 LYS 506 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 1qniA1 LYS 506 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 1qniA1 LYS 506 HG3 0.02 -0.08 -0.17 -0.04 1.46 1.20 1qniA1 LYS 506 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1qniA1 LYS 506 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1qniA1 LYS 506 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1qniA1 LYS 506 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1qniA1 GLU 507 H 0.05 0.52 0.15 -0.55 8.60 8.77 1qniA1 GLU 507 HA 0.08 0.19 0.30 -0.75 4.29 4.10 1qniA1 GLU 507 HB2 0.07 0.01 -0.04 -0.04 2.09 2.09 1qniA1 GLU 507 HB3 0.04 -0.21 0.18 -0.04 1.99 1.96 1qniA1 GLU 507 HG2 0.04 -0.02 -0.31 -0.04 2.34 2.01 1qniA1 GLU 507 HG3 0.06 0.23 -0.14 -0.04 2.34 2.44 1qniA1 GLY 508 H 0.07 0.47 0.24 -0.55 8.43 8.66 1qniA1 GLY 508 HA2 0.04 0.03 0.35 -0.51 4.01 3.91 1qniA1 GLY 508 HA3 0.03 0.08 0.71 -0.51 4.01 4.32 1qniA1 ASP 509 H 0.04 0.58 -0.02 -0.55 8.40 8.45 1qniA1 ASP 509 HA -0.00 0.13 0.56 -0.75 4.63 4.56 1qniA1 ASP 509 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1qniA1 ASP 509 HB3 -0.01 -0.00 -0.12 -0.04 2.70 2.52 1qniA1 GLU 510 H -0.04 0.51 0.31 -0.55 8.60 8.83 1qniA1 GLU 510 HA -0.08 0.14 0.69 -0.75 4.29 4.28 1qniA1 GLU 510 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 1qniA1 GLU 510 HB3 -0.06 -0.08 0.19 -0.04 1.99 1.99 1qniA1 GLU 510 HG2 -0.12 -0.04 -0.27 -0.04 2.34 1.87 1qniA1 GLU 510 HG3 -0.08 0.04 -0.13 -0.04 2.34 2.13 1qniA1 VAL 511 H -0.33 0.70 0.40 -0.55 8.24 8.46 1qniA1 VAL 511 HA -0.25 0.20 0.91 -0.75 4.13 4.24 1qniA1 VAL 511 HB -1.27 -0.02 0.07 -0.04 2.12 0.85 1qniA1 VAL 511 HG13 -0.26 -0.02 -0.24 -0.04 0.97 0.42 1qniA1 VAL 511 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.75 1qniA1 THR 512 H -0.28 0.75 0.43 -0.55 8.28 8.63 1qniA1 THR 512 HA -0.40 0.25 1.10 -0.75 4.39 4.59 1qniA1 THR 512 HB -0.20 -0.02 0.15 -0.04 4.32 4.21 1qniA1 THR 512 HG23 -0.66 -0.03 -0.29 -0.04 1.22 0.20 1qniA1 VAL 513 H -0.39 0.66 0.29 -0.55 8.24 8.25 1qniA1 VAL 513 HA -0.46 0.26 1.03 -0.75 4.13 4.21 1qniA1 VAL 513 HB -0.52 -0.02 0.09 -0.04 2.12 1.62 1qniA1 VAL 513 HG13 -1.04 -0.00 -0.26 -0.04 0.97 -0.37 1qniA1 VAL 513 HG23 -0.24 -0.00 -0.19 -0.04 0.95 0.48 1qniA1 TYR 514 H -0.29 0.88 0.38 -0.55 8.29 8.71 1qniA1 TYR 514 HA -0.33 0.19 0.99 -0.75 4.56 4.65 1qniA1 TYR 514 HB2 -0.61 -0.02 0.12 -0.04 3.06 2.51 1qniA1 TYR 514 HB3 -0.28 -0.02 -0.08 -0.04 2.98 2.57 1qniA1 TYR 514 HD2 -0.56 0.05 -0.20 -0.04 7.15 6.40 1qniA1 TYR 514 HE2 -0.27 -0.03 -0.12 -0.04 6.85 6.38 1qniA1 ILE 515 H -0.18 0.68 0.34 -0.55 8.25 8.54 1qniA1 ILE 515 HA -0.10 0.28 1.05 -0.75 4.18 4.66 1qniA1 ILE 515 HB -0.10 -0.03 -0.04 -0.04 1.89 1.67 1qniA1 ILE 515 HG12 -0.51 -0.05 -0.50 -0.04 1.49 0.39 1qniA1 ILE 515 HG13 -0.26 -0.01 -0.26 -0.04 1.21 0.64 1qniA1 ILE 515 HG23 0.08 0.00 -0.34 -0.04 0.93 0.63 1qniA1 ILE 515 HD13 -0.30 0.03 -0.17 -0.04 0.88 0.39 1qniA1 THR 516 H -0.03 0.54 0.29 -0.55 8.28 8.54 1qniA1 THR 516 HA -0.14 0.29 1.11 -0.75 4.39 4.89 1qniA1 THR 516 HB -0.03 0.06 0.13 -0.04 4.32 4.44 1qniA1 THR 516 HG23 -0.09 -0.02 -0.29 -0.04 1.22 0.77 1qniA1 ASN 517 H -0.09 0.63 0.20 -0.55 8.53 8.73 1qniA1 ASN 517 HA 0.05 0.13 0.91 -0.75 4.76 5.09 1qniA1 ASN 517 HB2 0.06 0.03 -0.08 -0.04 2.88 2.84 1qniA1 ASN 517 HB3 -0.00 0.08 0.17 -0.04 2.79 3.00 1qniA1 ASN 517 HD21 0.21 -0.00 -0.03 -0.04 7.03 7.16 1qniA1 ASN 517 HD22 0.18 0.12 0.07 -0.04 7.74 8.07 1qniA1 LEU 518 H 0.03 0.69 0.37 -0.55 8.37 8.91 1qniA1 LEU 518 HA 0.02 0.13 0.70 -0.75 4.35 4.45 1qniA1 LEU 518 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 1qniA1 LEU 518 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 1qniA1 LEU 518 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1qniA1 LEU 518 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1qniA1 LEU 518 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1qniA1 ASP 519 H 0.09 0.09 -0.05 -0.55 8.40 7.98 1qniA1 ASP 519 HA 0.05 -0.00 0.54 -0.75 4.63 4.47 1qniA1 ASP 519 HB2 0.07 0.14 0.11 -0.04 2.71 2.99 1qniA1 ASP 519 HB3 0.05 -0.07 0.13 -0.04 2.70 2.77 1qniA1 MET 520 H 0.03 0.02 0.24 -0.55 8.47 8.23 1qniA1 MET 520 HA 0.03 0.25 0.86 -0.75 4.52 4.91 1qniA1 MET 520 HB2 0.03 -0.05 0.08 -0.04 2.15 2.17 1qniA1 MET 520 HB3 0.02 -0.02 0.12 -0.04 2.03 2.11 1qniA1 MET 520 HG2 0.03 0.15 -0.14 -0.04 2.63 2.63 1qniA1 MET 520 HG3 0.03 -0.04 0.02 -0.04 2.56 2.52 1qniA1 MET 520 HE3 0.03 -0.02 0.03 -0.04 2.10 2.09 1qniA1 VAL 521 H 0.03 -0.04 0.09 -0.55 8.24 7.77 1qniA1 VAL 521 HA 0.01 0.08 0.63 -0.75 4.13 4.09 1qniA1 VAL 521 HB 0.02 0.00 0.13 -0.04 2.12 2.23 1qniA1 VAL 521 HG13 0.01 0.07 -0.00 -0.04 0.97 1.02 1qniA1 VAL 521 HG23 0.03 -0.03 0.08 -0.04 0.95 0.99 1qniA1 GLU 522 H 0.01 0.09 0.19 -0.55 8.60 8.34 1qniA1 ASP 523 H -0.01 0.21 0.17 -0.55 8.40 8.22 1qniA1 ASP 523 HA -0.00 0.02 0.36 -0.75 4.63 4.24 1qniA1 ASP 523 HB2 0.01 -0.08 -0.42 -0.04 2.71 2.17 1qniA1 ASP 523 HB3 0.01 0.11 0.10 -0.04 2.70 2.87 1qniA1 VAL 524 H -0.02 0.43 -0.55 -0.55 8.24 7.55 1qniA1 VAL 524 HA -0.05 0.16 0.72 -0.75 4.13 4.21 1qniA1 VAL 524 HB -0.03 0.01 0.18 -0.04 2.12 2.24 1qniA1 VAL 524 HG13 -0.10 -0.02 -0.02 -0.04 0.97 0.80 1qniA1 VAL 524 HG23 0.01 0.02 -0.05 -0.04 0.95 0.90 1qniA1 THR 525 H -0.10 0.40 0.05 -0.55 8.28 8.08 1qniA1 THR 525 HA -0.24 0.14 0.82 -0.75 4.39 4.36 1qniA1 THR 525 HB -0.45 0.02 0.00 -0.04 4.32 3.86 1qniA1 THR 525 HG23 -1.15 -0.01 -0.27 -0.04 1.22 -0.25 1qniA1 HIS 526 H -0.16 0.71 0.28 -0.55 8.41 8.69 1qniA1 HIS 526 HA 0.15 0.21 0.93 -0.75 4.63 5.17 1qniA1 HIS 526 HB2 0.01 0.07 0.03 -0.04 3.26 3.33 1qniA1 HIS 526 HB3 0.09 0.03 0.06 -0.04 3.20 3.34 1qniA1 HIS 526 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.75 1qniA1 HIS 526 HE1 0.02 0.08 -0.13 -0.04 7.75 7.68 1qniA1 GLY 527 H 0.41 0.16 0.23 -0.55 8.43 8.68 1qniA1 GLY 527 HA2 0.34 0.35 0.97 -0.51 4.01 5.16 1qniA1 GLY 527 HA3 0.60 -0.10 0.34 -0.51 4.01 4.33 1qniA1 PHE 528 H 0.30 0.39 0.26 -0.55 8.34 8.73 1qniA1 PHE 528 HA 0.17 0.22 0.63 -0.75 4.62 4.89 1qniA1 PHE 528 HB2 0.10 0.07 -0.28 -0.04 3.15 2.99 1qniA1 PHE 528 HB3 0.03 -0.04 -0.11 -0.04 3.06 2.90 1qniA1 PHE 528 HD2 -0.15 0.00 -0.28 -0.04 7.28 6.80 1qniA1 PHE 528 HE2 -0.46 -0.01 -0.25 -0.04 7.38 6.62 1qniA1 PHE 528 HZ -0.22 -0.01 -0.23 -0.04 7.32 6.81 1qniA1 CYS 529 H -0.78 0.41 0.24 -0.55 8.50 7.82 1qniA1 CYS 529 HA -0.29 0.35 0.82 -0.75 4.58 4.71 1qniA1 CYS 529 HB2 -0.33 -0.00 -0.09 -0.04 2.97 2.50 1qniA1 CYS 529 HB3 -1.12 -0.03 0.01 -0.04 2.97 1.79 1qniA1 MET 530 H -0.25 0.35 0.08 -0.55 8.47 8.10 1qniA1 MET 530 HA -0.12 0.18 0.94 -0.75 4.52 4.77 1qniA1 MET 530 HB2 -0.21 -0.02 -0.13 -0.04 2.15 1.75 1qniA1 MET 530 HB3 -0.46 -0.05 0.03 -0.04 2.03 1.52 1qniA1 MET 530 HG2 -0.83 -0.02 -0.16 -0.04 2.63 1.58 1qniA1 MET 530 HG3 -0.38 0.13 -0.27 -0.04 2.56 2.00 1qniA1 MET 530 HE3 0.41 -0.02 -0.20 -0.04 2.10 2.25 1qniA1 VAL 531 H 0.15 0.55 0.19 -0.55 8.24 8.58 1qniA1 VAL 531 HA 0.13 -0.07 0.37 -0.75 4.13 3.81 1qniA1 VAL 531 HB 0.28 0.02 0.17 -0.04 2.12 2.54 1qniA1 VAL 531 HG13 0.16 -0.01 -0.06 -0.04 0.97 1.01 1qniA1 VAL 531 HG23 0.23 0.02 0.01 -0.04 0.95 1.17 1qniA1 ASN 532 H 0.07 0.09 0.19 -0.55 8.53 8.34 1qniA1 ASN 532 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 1qniA1 ASN 532 HB2 0.17 0.18 -0.13 -0.04 2.88 3.06 1qniA1 ASN 532 HB3 -0.02 0.00 0.23 -0.04 2.79 2.96 1qniA1 ASN 532 HD21 0.10 -0.01 0.00 -0.04 7.03 7.07 1qniA1 ASN 532 HD22 0.19 0.04 -0.00 -0.04 7.74 7.93 1qniA1 HIS 533 H -0.01 0.24 -0.22 -0.55 8.41 7.87 1qniA1 HIS 533 HA -0.17 0.22 0.86 -0.75 4.63 4.79 1qniA1 HIS 533 HB2 -0.48 0.10 -0.13 -0.04 3.26 2.72 1qniA1 HIS 533 HB3 -0.63 -0.05 0.03 -0.04 3.20 2.52 1qniA1 HIS 533 HD2 0.00 0.10 -0.12 -0.04 6.97 6.90 1qniA1 HIS 533 HE1 -2.10 0.01 -0.09 -0.04 7.75 5.52 1qniA1 GLY 534 H -0.04 -0.02 -0.00 -0.55 8.43 7.82 1qniA1 GLY 534 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 1qniA1 GLY 534 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 1qniA1 VAL 535 H -0.05 0.10 -0.14 -0.55 8.24 7.60 1qniA1 VAL 535 HA 0.03 0.23 0.98 -0.75 4.13 4.62 1qniA1 VAL 535 HB -0.16 -0.08 -0.13 -0.04 2.12 1.71 1qniA1 VAL 535 HG13 0.18 -0.03 -0.32 -0.04 0.97 0.75 1qniA1 VAL 535 HG23 0.13 0.07 -0.24 -0.04 0.95 0.87 1qniA1 SER 536 H 0.07 0.32 0.15 -0.55 8.46 8.46 1qniA1 SER 536 HA 0.06 0.38 0.79 -0.75 4.49 4.97 1qniA1 SER 536 HB2 0.01 -0.04 -0.08 -0.04 3.95 3.80 1qniA1 SER 536 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.91 1qniA1 MET 537 H 0.22 0.33 0.28 -0.55 8.47 8.75 1qniA1 MET 537 HA 0.19 0.18 0.24 -0.75 4.52 4.38 1qniA1 MET 537 HB2 0.06 0.00 0.10 -0.04 2.15 2.27 1qniA1 MET 537 HB3 0.09 0.04 -0.25 -0.04 2.03 1.86 1qniA1 MET 537 HG2 0.22 -0.02 -0.19 -0.04 2.63 2.59 1qniA1 MET 537 HG3 0.10 0.02 -0.46 -0.04 2.56 2.18 1qniA1 MET 537 HE3 -0.27 0.05 -0.20 -0.04 2.10 1.64 1qniA1 GLU 538 H 0.15 0.38 0.25 -0.55 8.60 8.84 1qniA1 GLU 538 HA -0.18 0.18 0.85 -0.75 4.29 4.39 1qniA1 GLU 538 HB2 -0.26 -0.03 0.04 -0.04 2.09 1.81 1qniA1 GLU 538 HB3 0.05 0.02 0.23 -0.04 1.99 2.25 1qniA1 GLU 538 HG2 -0.27 -0.04 -0.53 -0.04 2.34 1.45 1qniA1 GLU 538 HG3 -0.93 0.02 -0.09 -0.04 2.34 1.30 1qniA1 ILE 539 H -0.29 0.80 0.17 -0.55 8.25 8.39 1qniA1 ILE 539 HA -0.13 0.12 0.72 -0.75 4.18 4.14 1qniA1 ILE 539 HB 0.03 -0.08 -0.02 -0.04 1.89 1.78 1qniA1 ILE 539 HG12 -0.03 0.01 -0.28 -0.04 1.49 1.15 1qniA1 ILE 539 HG13 -0.04 0.13 -0.81 -0.04 1.21 0.46 1qniA1 ILE 539 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.53 1qniA1 ILE 539 HD13 0.16 0.03 -0.49 -0.04 0.88 0.54 1qniA1 SER 540 H -0.06 0.10 -0.05 -0.55 8.46 7.91 1qniA1 SER 540 HA -0.15 0.09 0.63 -0.75 4.49 4.31 1qniA1 SER 540 HB2 0.24 -0.04 0.02 -0.04 3.95 4.13 1qniA1 SER 540 HB3 0.08 0.12 0.05 -0.04 3.93 4.14 1qniA1 PRO 541 HA 0.04 0.07 0.45 -0.51 4.44 4.49 1qniA1 PRO 541 HB2 0.03 -0.10 0.11 -0.04 2.28 2.28 1qniA1 PRO 541 HB3 0.03 0.12 -0.13 -0.04 2.02 1.99 1qniA1 PRO 541 HG2 -0.01 -0.10 -0.03 -0.04 2.03 1.84 1qniA1 PRO 541 HG3 -0.02 0.28 -0.04 -0.04 2.03 2.21 1qniA1 PRO 541 HD2 -0.00 0.10 0.13 -0.04 3.68 3.86 1qniA1 PRO 541 HD3 -0.07 0.08 -0.05 -0.04 3.65 3.56 1qniA1 GLN 542 H 0.04 0.48 0.33 -0.55 8.47 8.77 1qniA1 GLN 542 HA 0.03 0.13 0.40 -0.75 4.36 4.16 1qniA1 GLN 542 HB2 0.18 0.09 0.25 -0.04 2.15 2.63 1qniA1 GLN 542 HB3 0.15 -0.13 0.09 -0.04 2.02 2.09 1qniA1 GLN 542 HG2 0.07 -0.01 -0.28 -0.04 2.40 2.13 1qniA1 GLN 542 HG3 0.08 -0.01 -0.02 -0.04 2.39 2.39 1qniA1 GLN 542 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 1qniA1 GLN 542 HE22 0.07 -0.09 0.03 -0.04 7.69 7.67 1qniA1 GLN 543 H -0.03 0.48 -0.07 -0.55 8.47 8.30 1qniA1 GLN 543 HA -0.68 0.12 0.78 -0.75 4.36 3.83 1qniA1 GLN 543 HB2 -0.22 -0.03 -0.16 -0.04 2.15 1.71 1qniA1 GLN 543 HB3 -0.16 0.05 -0.01 -0.04 2.02 1.86 1qniA1 GLN 543 HG2 -0.49 0.13 -0.16 -0.04 2.40 1.84 1qniA1 GLN 543 HG3 -0.62 -0.04 0.02 -0.04 2.39 1.70 1qniA1 GLN 543 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1qniA1 GLN 543 HE22 -0.46 0.05 -0.00 -0.04 7.69 7.24 1qniA1 THR 544 H -1.65 0.22 0.20 -0.55 8.28 6.50 1qniA1 THR 544 HA -0.33 0.44 1.05 -0.75 4.39 4.80 1qniA1 THR 544 HB -0.63 -0.06 0.07 -0.04 4.32 3.66 1qniA1 THR 544 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 1qniA1 ALA 545 H -0.19 0.57 0.35 -0.55 8.40 8.58 1qniA1 ALA 545 HA -0.21 0.05 0.79 -0.75 4.34 4.21 1qniA1 ALA 545 HB3 -0.18 0.02 0.01 -0.04 1.41 1.22 1qniA1 SER 546 H -0.22 0.10 0.30 -0.55 8.46 8.09 1qniA1 SER 546 HA -0.43 0.56 1.15 -0.75 4.49 5.01 1qniA1 SER 546 HB2 -1.08 0.05 -0.12 -0.04 3.95 2.76 1qniA1 SER 546 HB3 -0.90 -0.02 -0.18 -0.04 3.93 2.78 1qniA1 VAL 547 H -0.38 0.51 0.25 -0.55 8.24 8.07 1qniA1 VAL 547 HA -0.12 0.03 0.74 -0.75 4.13 4.02 1qniA1 VAL 547 HB -0.02 0.02 -0.23 -0.04 2.12 1.86 1qniA1 VAL 547 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 1qniA1 VAL 547 HG23 0.08 0.06 -0.11 -0.04 0.95 0.94 1qniA1 THR 548 H -0.08 0.26 0.19 -0.55 8.28 8.10 1qniA1 THR 548 HA -0.30 0.38 1.33 -0.75 4.39 5.05 1qniA1 THR 548 HB -0.23 -0.03 -0.10 -0.04 4.32 3.92 1qniA1 THR 548 HG23 -0.15 -0.02 -0.05 -0.04 1.22 0.96 1qniA1 PHE 549 H -0.62 0.73 0.38 -0.55 8.34 8.27 1qniA1 PHE 549 HA -0.00 0.14 0.68 -0.75 4.62 4.68 1qniA1 PHE 549 HB2 0.08 0.03 0.07 -0.04 3.15 3.29 1qniA1 PHE 549 HB3 0.03 0.10 -0.20 -0.04 3.06 2.95 1qniA1 PHE 549 HD2 0.06 0.02 -0.50 -0.04 7.28 6.82 1qniA1 PHE 549 HE2 -0.07 -0.04 -0.20 -0.04 7.38 7.04 1qniA1 PHE 549 HZ 0.06 -0.03 -0.19 -0.04 7.32 7.12 1qniA1 THR 550 H 0.25 0.20 0.13 -0.55 8.28 8.31 1qniA1 THR 550 HA 0.05 0.24 0.84 -0.75 4.39 4.77 1qniA1 THR 550 HB 0.09 -0.04 0.10 -0.04 4.32 4.42 1qniA1 THR 550 HG23 0.05 0.06 -0.23 -0.04 1.22 1.06 1qniA1 ALA 551 H 0.10 0.62 0.21 -0.55 8.40 8.78 1qniA1 ALA 551 HA 0.31 -0.02 0.33 -0.75 4.34 4.21 1qniA1 ALA 551 HB3 0.11 -0.05 0.04 -0.04 1.41 1.48 1qniA1 GLY 552 H 0.48 0.07 0.11 -0.55 8.43 8.55 1qniA1 GLY 552 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 1qniA1 GLY 552 HA3 -0.11 0.01 0.40 -0.51 4.01 3.80 1qniA1 LYS 553 H 0.09 0.06 0.11 -0.55 8.42 8.12 1qniA1 LYS 553 HA 0.09 0.05 0.40 -0.75 4.32 4.10 1qniA1 LYS 553 HB2 0.08 0.04 0.11 -0.04 1.87 2.06 1qniA1 LYS 553 HB3 0.07 -0.04 0.12 -0.04 1.79 1.89 1qniA1 LYS 553 HG2 0.16 -0.07 0.08 -0.04 1.46 1.58 1qniA1 LYS 553 HG3 0.18 0.13 -0.17 -0.04 1.46 1.56 1qniA1 LYS 553 HD2 0.06 0.02 0.01 -0.04 1.69 1.73 1qniA1 LYS 553 HD3 0.06 -0.03 0.03 -0.04 1.68 1.69 1qniA1 LYS 553 HE2 0.10 -0.01 0.01 -0.04 2.99 3.04 1qniA1 LYS 553 HE3 0.08 0.03 -0.02 -0.04 2.99 3.05 1qniA1 PRO 554 HA 0.11 0.14 0.37 -0.51 4.44 4.56 1qniA1 PRO 554 HB2 0.02 0.01 0.04 -0.04 2.28 2.31 1qniA1 PRO 554 HB3 0.04 -0.11 -0.14 -0.04 2.02 1.77 1qniA1 PRO 554 HG2 0.03 0.03 0.09 -0.04 2.03 2.15 1qniA1 PRO 554 HG3 0.03 -0.03 0.08 -0.04 2.03 2.07 1qniA1 PRO 554 HD2 0.06 0.06 0.21 -0.04 3.68 3.96 1qniA1 PRO 554 HD3 0.06 0.09 0.13 -0.04 3.65 3.89 1qniA1 GLY 555 H 0.01 0.54 0.41 -0.55 8.43 8.85 1qniA1 GLY 555 HA2 -0.09 -0.05 0.34 -0.51 4.01 3.70 1qniA1 GLY 555 HA3 -0.18 0.17 0.72 -0.51 4.01 4.22 1qniA1 VAL 556 H -0.24 0.12 0.18 -0.55 8.24 7.75 1qniA1 VAL 556 HA -0.21 0.23 0.96 -0.75 4.13 4.35 1qniA1 VAL 556 HB -0.12 -0.02 0.10 -0.04 2.12 2.04 1qniA1 VAL 556 HG13 -0.34 -0.00 -0.13 -0.04 0.97 0.46 1qniA1 VAL 556 HG23 -0.13 -0.01 -0.01 -0.04 0.95 0.76 1qniA1 TYR 557 H -0.09 0.54 0.28 -0.55 8.29 8.47 1qniA1 TYR 557 HA 0.12 0.09 0.84 -0.75 4.56 4.86 1qniA1 TYR 557 HB2 -0.04 -0.03 0.09 -0.04 3.06 3.03 1qniA1 TYR 557 HB3 0.05 0.10 -0.02 -0.04 2.98 3.07 1qniA1 TYR 557 HD2 0.10 -0.02 -0.12 -0.04 7.15 7.06 1qniA1 TYR 557 HE2 0.09 0.09 -0.14 -0.04 6.85 6.85 1qniA1 TRP 558 H 0.47 0.10 0.14 -0.55 7.97 8.14 1qniA1 TRP 558 HA -0.04 0.18 0.82 -0.75 4.62 4.82 1qniA1 TRP 558 HB2 0.01 -0.08 0.13 -0.04 3.23 3.24 1qniA1 TRP 558 HB3 -0.03 0.11 0.10 -0.04 3.23 3.37 1qniA1 TRP 558 HD1 -0.04 -0.02 -0.01 -0.04 7.22 7.10 1qniA1 TRP 558 HE1 -0.06 -0.02 -0.03 -0.04 10.20 10.05 1qniA1 TRP 558 HE3 -0.13 0.08 0.12 -0.04 7.59 7.62 1qniA1 TRP 558 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.29 1qniA1 TRP 558 HZ3 -0.08 0.03 -0.04 -0.04 7.13 6.99 1qniA1 TRP 558 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.06 1qniA1 TYR 559 H -0.05 0.57 0.36 -0.55 8.29 8.62 1qniA1 TYR 559 HA -0.02 0.23 1.02 -0.75 4.56 5.03 1qniA1 TYR 559 HB2 -0.56 0.02 -0.03 -0.04 3.06 2.45 1qniA1 TYR 559 HB3 -0.03 -0.02 -0.13 -0.04 2.98 2.76 1qniA1 TYR 559 HD2 -0.03 0.04 -0.36 -0.04 7.15 6.75 1qniA1 TYR 559 HE2 -0.11 0.07 -0.36 -0.04 6.85 6.41 1qniA1 TYR 560 H -0.22 0.49 0.34 -0.55 8.29 8.35 1qniA1 TYR 560 HA 0.30 0.22 0.80 -0.75 4.56 5.12 1qniA1 TYR 560 HB2 -0.01 0.13 0.10 -0.04 3.06 3.24 1qniA1 TYR 560 HB3 0.04 0.00 -0.20 -0.04 2.98 2.78 1qniA1 TYR 560 HD2 -0.01 0.16 -0.30 -0.04 7.15 6.96 1qniA1 TYR 560 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 1qniA1 CYS 561 H 0.25 0.53 0.24 -0.55 8.50 8.98 1qniA1 CYS 561 HA 0.28 0.14 0.46 -0.75 4.58 4.71 1qniA1 CYS 561 HB2 0.02 0.08 0.11 -0.04 2.97 3.14 1qniA1 CYS 561 HB3 0.09 0.12 0.22 -0.04 2.97 3.37 1qniA1 ASN 562 H 0.23 0.08 -0.02 -0.55 8.53 8.27 1qniA1 ASN 562 HA 0.32 0.25 0.80 -0.75 4.76 5.37 1qniA1 ASN 562 HB2 0.03 -0.00 0.10 -0.04 2.88 2.97 1qniA1 ASN 562 HB3 -0.07 0.03 -0.11 -0.04 2.79 2.60 1qniA1 ASN 562 HD21 0.09 0.05 -0.02 -0.04 7.03 7.11 1qniA1 ASN 562 HD22 -0.07 0.00 -0.06 -0.04 7.74 7.57 1qniA1 TRP 563 H 0.50 0.05 -0.27 -0.55 7.97 7.71 1qniA1 TRP 563 HA 0.07 0.17 0.78 -0.75 4.62 4.88 1qniA1 TRP 563 HB2 0.12 -0.18 -0.35 -0.04 3.23 2.78 1qniA1 TRP 563 HB3 0.04 0.33 -0.19 -0.04 3.23 3.38 1qniA1 TRP 563 HD1 0.02 0.12 -0.12 -0.04 7.22 7.20 1qniA1 TRP 563 HE1 0.04 0.01 -0.05 -0.04 10.20 10.15 1qniA1 TRP 563 HE3 0.10 -0.12 -0.23 -0.04 7.59 7.30 1qniA1 TRP 563 HZ2 0.06 -0.00 -0.08 -0.04 7.44 7.38 1qniA1 TRP 563 HZ3 0.09 0.20 -0.36 -0.04 7.13 7.02 1qniA1 TRP 563 HH2 0.09 -0.14 -0.32 -0.04 7.19 6.79 1qniA1 PHE 564 H -0.04 0.17 -0.04 -0.55 8.34 7.88 1qniA1 PHE 564 HA -1.43 -0.07 0.34 -0.75 4.62 2.70 1qniA1 PHE 564 HB2 -0.23 0.02 0.11 -0.04 3.15 3.01 1qniA1 PHE 564 HB3 -0.14 0.04 0.07 -0.04 3.06 2.99 1qniA1 PHE 564 HD2 -0.07 0.00 -0.10 -0.04 7.28 7.08 1qniA1 PHE 564 HE2 0.08 0.03 -0.02 -0.04 7.38 7.42 1qniA1 PHE 564 HZ 0.09 0.00 0.02 -0.04 7.32 7.39 1qniA1 CYS 565 H -0.07 -0.06 0.31 -0.55 8.50 8.13 1qniA1 CYS 565 HA 0.10 0.21 0.92 -0.75 4.58 5.06 1qniA1 CYS 565 HB2 -0.06 -0.10 -0.01 -0.04 2.97 2.76 1qniA1 CYS 565 HB3 -0.05 0.39 0.00 -0.04 2.97 3.27 1qniA1 HIS 566 H 0.24 0.12 0.20 -0.55 8.41 8.43 1qniA1 HIS 566 HA 0.13 0.17 0.59 -0.75 4.63 4.77 1qniA1 HIS 566 HB2 0.12 0.22 -0.48 -0.04 3.26 3.07 1qniA1 HIS 566 HB3 0.11 -0.03 -0.20 -0.04 3.20 3.04 1qniA1 HIS 566 HD2 0.07 0.08 0.06 -0.04 6.97 7.13 1qniA1 HIS 566 HE1 0.05 0.07 0.04 -0.04 7.75 7.86 1qniA1 ALA 567 H -0.49 0.22 0.16 -0.55 8.40 7.75 1qniA1 ALA 567 HA 0.20 0.13 0.47 -0.75 4.34 4.38 1qniA1 ALA 567 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1qniA1 LEU 568 H 0.84 0.05 -0.31 -0.55 8.37 8.41 1qniA1 LEU 568 HA 0.12 0.20 0.74 -0.75 4.35 4.65 1qniA1 LEU 568 HB2 0.11 -0.00 0.08 -0.04 1.64 1.78 1qniA1 LEU 568 HB3 0.05 0.07 0.19 -0.04 1.64 1.90 1qniA1 LEU 568 HG 0.22 -0.09 -0.13 -0.04 1.64 1.60 1qniA1 LEU 568 HD13 0.13 0.02 0.01 -0.04 0.93 1.04 1qniA1 LEU 568 HD23 0.07 0.03 0.01 -0.04 0.89 0.95 1qniA1 HIS 569 H 0.17 0.45 -0.56 -0.55 8.41 7.92 1qniA1 HIS 569 HA -0.06 0.07 0.40 -0.75 4.63 4.29 1qniA1 HIS 569 HB2 -0.33 -0.22 0.24 -0.04 3.26 2.92 1qniA1 HIS 569 HB3 -0.88 0.05 0.12 -0.04 3.20 2.45 1qniA1 HIS 569 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.90 1qniA1 HIS 569 HE1 -0.07 0.03 -0.21 -0.04 7.75 7.46 1qniA1 MET 570 H -0.12 0.13 -0.15 -0.55 8.47 7.79 1qniA1 MET 570 HA -0.35 0.10 0.37 -0.75 4.52 3.90 1qniA1 MET 570 HB2 -0.06 -0.01 -0.00 -0.04 2.15 2.04 1qniA1 MET 570 HB3 -0.12 0.03 0.02 -0.04 2.03 1.91 1qniA1 MET 570 HG2 -0.00 -0.03 0.06 -0.04 2.63 2.61 1qniA1 MET 570 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 1qniA1 MET 570 HE3 -0.10 0.00 0.00 -0.04 2.10 1.97 1qniA1 GLU 571 H -0.07 0.18 -0.50 -0.55 8.60 7.67 1qniA1 GLU 571 HA -0.05 0.12 0.65 -0.75 4.29 4.26 1qniA1 GLU 571 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 1qniA1 GLU 571 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 1qniA1 GLU 571 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1qniA1 GLU 571 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.24 1qniA1 MET 572 H -0.10 0.30 -0.23 -0.55 8.47 7.89 1qniA1 MET 572 HA -0.03 0.15 0.59 -0.75 4.52 4.48 1qniA1 MET 572 HB2 -0.07 -0.03 0.11 -0.04 2.15 2.12 1qniA1 MET 572 HB3 -0.08 0.02 0.28 -0.04 2.03 2.20 1qniA1 MET 572 HG2 -0.51 -0.08 -0.08 -0.04 2.63 1.92 1qniA1 MET 572 HG3 -0.36 -0.01 -0.28 -0.04 2.56 1.87 1qniA1 MET 572 HE3 -0.91 0.02 -0.22 -0.04 2.10 0.95 1qniA1 VAL 573 H 0.12 0.41 0.42 -0.55 8.24 8.64 1qniA1 VAL 573 HA 0.31 0.14 1.04 -0.75 4.13 4.86 1qniA1 VAL 573 HB 0.36 -0.04 0.27 -0.04 2.12 2.66 1qniA1 VAL 573 HG13 0.05 -0.05 -0.31 -0.04 0.97 0.62 1qniA1 VAL 573 HG23 0.26 0.06 -0.05 -0.04 0.95 1.18 1qniA1 GLY 574 H -0.19 0.47 0.43 -0.55 8.43 8.60 1qniA1 GLY 574 HA2 -0.28 0.17 0.63 -0.51 4.01 4.02 1qniA1 GLY 574 HA3 -1.10 0.01 0.30 -0.51 4.01 2.71 1qniA1 ARG 575 H -0.30 0.46 0.10 -0.55 8.46 8.16 1qniA1 ARG 575 HA -0.50 0.17 1.02 -0.75 4.34 4.27 1qniA1 ARG 575 HB2 -0.49 0.03 0.12 -0.04 1.90 1.51 1qniA1 ARG 575 HB3 -0.56 -0.01 -0.09 -0.04 1.80 1.09 1qniA1 ARG 575 HG2 -2.09 -0.03 -0.06 -0.04 1.67 -0.56 1qniA1 ARG 575 HG3 -1.83 0.03 -0.42 -0.04 1.67 -0.59 1qniA1 ARG 575 HD2 -1.43 0.01 -0.06 -0.04 3.22 1.69 1qniA1 ARG 575 HD3 -0.64 0.03 -0.03 -0.04 3.22 2.55 1qniA1 MET 576 H -0.16 0.69 0.28 -0.55 8.47 8.73 1qniA1 MET 576 HA -0.90 0.19 0.90 -0.75 4.52 3.96 1qniA1 MET 576 HB2 -0.45 -0.04 -0.07 -0.04 2.15 1.55 1qniA1 MET 576 HB3 -0.06 0.10 0.13 -0.04 2.03 2.15 1qniA1 MET 576 HG2 -0.15 -0.02 -0.45 -0.04 2.63 1.98 1qniA1 MET 576 HG3 -0.78 0.02 -0.17 -0.04 2.56 1.60 1qniA1 MET 576 HE3 -0.18 -0.01 -0.15 -0.04 2.10 1.72 1qniA1 LEU 577 H -0.32 0.59 0.33 -0.55 8.37 8.43 1qniA1 LEU 577 HA -0.12 0.17 0.93 -0.75 4.35 4.58 1qniA1 LEU 577 HB2 -0.10 -0.05 0.14 -0.04 1.64 1.59 1qniA1 LEU 577 HB3 -0.08 -0.00 -0.04 -0.04 1.64 1.47 1qniA1 LEU 577 HG -0.19 0.02 -0.17 -0.04 1.64 1.26 1qniA1 LEU 577 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.72 1qniA1 LEU 577 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.55 1qniA1 VAL 578 H 0.01 0.64 0.26 -0.55 8.24 8.60 1qniA1 VAL 578 HA 0.04 0.31 0.96 -0.75 4.13 4.70 1qniA1 VAL 578 HB 0.23 0.03 0.09 -0.04 2.12 2.43 1qniA1 VAL 578 HG13 0.12 0.02 -0.45 -0.04 0.97 0.63 1qniA1 VAL 578 HG23 0.19 -0.01 -0.27 -0.04 0.95 0.82 1qniA1 GLU 579 H 0.03 0.55 0.32 -0.55 8.60 8.94 1qniA1 GLU 579 HA 0.01 0.13 0.98 -0.75 4.29 4.65 1qniA1 GLU 579 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1qniA1 GLU 579 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 1qniA1 GLU 579 HG2 0.01 0.13 0.07 -0.04 2.34 2.51 1qniA1 GLU 579 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.22 1qniA1 ALA 580 H 0.01 0.11 0.18 -0.55 8.40 8.16 1qniA1 ALA 580 HA 0.03 0.04 0.47 -0.75 4.34 4.13 1qniA1 ALA 580 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 1qniA1 ALA 581 H 0.02 0.16 0.16 -0.55 8.40 8.19 1qniA1 ALA 581 HA 0.02 0.13 0.31 -0.75 4.34 4.05 1qniA1 ALA 581 HB3 0.02 0.05 0.10 -0.04 1.41 1.54