============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. HIS 4 0.900 52.356 80.739 40.296 -99.200 -91.000 HIS 5 0.900 48.849 84.860 39.493 -99.200 -91.000 TYR 9 0.840 44.193 87.353 54.715 -99.200 -91.000 HIS 11 0.900 38.396 88.762 48.333 -99.200 -91.000 TYR 24 0.840 45.618 96.502 52.025 -99.200 -91.000 TYR 27 0.840 50.537 101.411 58.593 -99.200 -91.000 PHE 53 1.000 29.576 80.637 62.764 -99.200 -91.000 TYR 56 0.840 29.390 75.776 50.601 -99.200 -91.000 TYR 60 0.840 35.082 73.576 54.768 -99.200 -91.000 HIS 64 0.900 24.246 71.213 58.712 -99.200 -91.000 PHE 71 1.000 21.707 78.068 56.088 -99.200 -91.000 TYR 79 0.840 13.851 94.345 60.651 -99.200 -91.000 TYR 95 0.840 22.249 96.217 82.002 -99.200 -91.000 PHE 109 1.000 26.889 94.731 73.222 -99.200 -91.000 TYR 110 0.840 31.181 95.756 71.314 -99.200 -91.000 HIS 116 0.900 19.437 100.849 65.468 -99.200 -91.000 TYR 125 0.840 28.788 103.760 81.770 -99.200 -91.000 PHE 136 1.000 17.161 93.493 86.289 -99.200 -91.000 TYR 138 0.840 25.183 86.564 90.297 -99.200 -91.000 TYR 140 0.840 20.331 84.066 87.446 -99.200 -91.000 TYR 147 0.840 32.500 89.983 90.940 -99.200 -91.000 TYR 159 0.840 51.310 87.404 87.459 -99.200 -91.000 TRP 165 1.040 40.358 88.644 81.104 -99.200 -91.000 TRP6 165 1.020 38.054 88.905 81.565 -99.200 -91.000 HIS 166 0.900 37.697 85.157 79.598 -99.200 -91.000 TYR 190 0.840 23.774 93.495 94.696 -99.200 -91.000 TYR 202 0.840 37.676 102.576 77.686 -99.200 -91.000 TRP 212 1.040 43.914 94.924 72.284 -99.200 -91.000 TRP6 212 1.020 43.998 96.767 70.800 -99.200 -91.000 PHE 232 1.000 17.320 86.938 98.345 -99.200 -91.000 TYR 233 0.840 26.641 93.048 99.093 -99.200 -91.000 HIS 238 0.900 34.305 93.617 105.284 -99.200 -91.000 TYR 246 0.840 40.589 102.021 99.152 -99.200 -91.000 PHE 253 1.000 43.612 96.774 90.061 -99.200 -91.000 TYR 261 0.840 46.703 91.515 81.847 -99.200 -91.000 PHE 269 1.000 42.229 103.869 89.777 -99.200 -91.000 PHE 272 1.000 38.048 103.729 92.612 -99.200 -91.000 PHE 278 1.000 42.204 116.235 92.955 -99.200 -91.000 TYR 284 0.840 47.974 104.432 92.292 -99.200 -91.000 TYR 288 0.840 51.342 102.148 88.353 -99.200 -91.000 PHE 291 1.000 41.054 108.139 81.150 -99.200 -91.000 TYR 322 0.840 34.443 130.382 81.063 -99.200 -91.000 PHE 324 1.000 32.822 126.363 86.384 -99.200 -91.000 PHE 325 1.000 23.599 127.777 92.170 -99.200 -91.000 HIS 340 0.900 47.181 122.742 81.179 -99.200 -91.000 TYR 357 0.840 34.026 136.178 89.600 -99.200 -91.000 HIS 376 0.900 36.075 124.736 96.461 -99.200 -91.000 PHE 379 1.000 39.871 127.977 90.306 -99.200 -91.000 PHE 411 1.000 22.123 127.608 86.635 -99.200 -91.000 PHE 429 1.000 27.820 124.610 78.472 -99.200 -91.000 TYR 446 0.840 17.564 126.641 73.198 -99.200 -91.000 PHE 448 1.000 11.679 131.484 81.277 -99.200 -91.000 TYR 455 0.840 20.168 123.815 78.410 -99.200 -91.000 PHE 461 1.000 16.587 118.980 79.920 -99.200 -91.000 PHE 464 1.000 11.233 126.208 73.005 -99.200 -91.000 HIS 469 0.900 14.266 132.131 64.187 -99.200 -91.000 TYR 471 0.840 16.670 128.142 69.208 -99.200 -91.000 TYR 480 0.840 29.727 114.231 72.411 -99.200 -91.000 PHE 482 1.000 34.101 107.216 77.872 -99.200 -91.000 PHE 492 1.000 49.451 106.442 67.701 -99.200 -91.000 HIS 496 0.900 53.297 108.386 83.323 -99.200 -91.000 PHE 502 1.000 42.234 113.484 80.307 -99.200 -91.000 TYR 524 0.840 29.169 119.340 74.353 -99.200 -91.000 TYR 544 0.840 50.957 117.695 73.163 -99.200 -91.000 TYR 546 0.840 55.004 108.554 67.700 -99.200 -91.000 TYR 554 0.840 62.180 102.895 67.532 -99.200 -91.000 TYR 563 0.840 49.460 101.966 64.146 -99.200 -91.000 TYR 569 0.840 34.866 94.932 67.273 -99.200 -91.000 TYR 573 0.840 28.436 88.153 61.682 -99.200 -91.000 TYR 581 0.840 49.956 80.412 50.963 -99.200 -91.000 TRP 583 1.040 53.961 77.039 48.672 -99.200 -91.000 TRP6 583 1.020 55.607 75.719 49.742 -99.200 -91.000 HIS 590 0.900 51.313 65.397 48.640 -99.200 -91.000 PHE 592 1.000 61.196 58.238 47.342 -99.200 -91.000 HIS 599 0.900 63.888 49.886 50.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1llqA1 SER 2 HA 0.01 -0.06 0.16 -0.75 4.49 3.84 1llqA1 SER 2 HB2 0.00 -0.05 -0.37 -0.04 3.95 3.49 1llqA1 SER 2 HB3 -0.02 -0.03 -0.08 -0.04 3.93 3.77 1llqA1 VAL 3 H 0.05 0.42 0.15 -0.55 8.24 8.31 1llqA1 VAL 3 HA -0.01 0.02 0.51 -0.75 4.13 3.89 1llqA1 VAL 3 HB 0.07 0.11 0.15 -0.04 2.12 2.41 1llqA1 VAL 3 HG13 -0.03 0.05 -0.28 -0.04 0.97 0.66 1llqA1 VAL 3 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 1llqA1 ALA 4 H -0.11 0.06 0.16 -0.55 8.40 7.96 1llqA1 ALA 4 HA -0.07 0.12 0.47 -0.75 4.34 4.10 1llqA1 ALA 4 HB3 -0.53 -0.00 0.11 -0.04 1.41 0.95 1llqA1 HIS 5 H -0.06 0.10 0.11 -0.55 8.41 8.01 1llqA1 HIS 5 HA 0.08 0.40 0.33 -0.75 4.63 4.69 1llqA1 HIS 5 HB2 0.09 0.04 -0.19 -0.04 3.26 3.16 1llqA1 HIS 5 HB3 0.08 0.01 -0.24 -0.04 3.20 3.00 1llqA1 HIS 5 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 1llqA1 HIS 5 HE1 0.09 0.02 -0.07 -0.04 7.75 7.74 1llqA1 HIS 6 H -0.90 -0.07 -0.33 -0.55 8.41 6.57 1llqA1 HIS 6 HA -0.07 0.23 0.73 -0.75 4.63 4.78 1llqA1 HIS 6 HB2 -0.11 0.03 0.10 -0.04 3.26 3.24 1llqA1 HIS 6 HB3 -0.31 -0.02 -0.01 -0.04 3.20 2.82 1llqA1 HIS 6 HD2 -0.44 -0.02 -0.01 -0.04 6.97 6.46 1llqA1 HIS 6 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1llqA1 GLU 7 H -0.24 0.27 -0.39 -0.55 8.60 7.70 1llqA1 GLU 7 HA 0.02 0.17 0.82 -0.75 4.29 4.54 1llqA1 GLU 7 HB2 -0.10 0.02 0.00 -0.04 2.09 1.97 1llqA1 GLU 7 HB3 -0.02 0.06 0.09 -0.04 1.99 2.09 1llqA1 GLU 7 HG2 0.09 0.08 -0.07 -0.04 2.34 2.39 1llqA1 GLU 7 HG3 -0.34 -0.17 -0.15 -0.04 2.34 1.64 1llqA1 ASP 8 H -0.02 0.09 0.11 -0.55 8.40 8.03 1llqA1 ASP 8 HA -0.15 0.20 0.71 -0.75 4.63 4.63 1llqA1 ASP 8 HB2 -0.05 -0.02 -0.00 -0.04 2.71 2.60 1llqA1 ASP 8 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 1llqA1 VAL 9 H -0.30 0.16 0.07 -0.55 8.24 7.62 1llqA1 VAL 9 HA -0.11 0.05 0.52 -0.75 4.13 3.84 1llqA1 VAL 9 HB -0.36 -0.04 0.00 -0.04 2.12 1.69 1llqA1 VAL 9 HG13 -0.07 0.04 -0.14 -0.04 0.97 0.75 1llqA1 VAL 9 HG23 -0.72 0.02 -0.01 -0.04 0.95 0.20 1llqA1 TYR 10 H 0.09 0.09 0.14 -0.55 8.29 8.05 1llqA1 TYR 10 HA 0.26 -0.08 0.36 -0.75 4.56 4.34 1llqA1 TYR 10 HB2 0.13 0.07 0.21 -0.04 3.06 3.43 1llqA1 TYR 10 HB3 0.12 -0.04 0.12 -0.04 2.98 3.14 1llqA1 TYR 10 HD2 0.06 0.01 0.02 -0.04 7.15 7.20 1llqA1 TYR 10 HE2 0.03 0.07 0.01 -0.04 6.85 6.92 1llqA1 SER 11 H 0.19 0.06 -0.33 -0.55 8.46 7.83 1llqA1 SER 11 HA 0.16 0.27 0.72 -0.75 4.49 4.89 1llqA1 SER 11 HB2 0.05 -0.06 -0.12 -0.04 3.95 3.79 1llqA1 SER 11 HB3 0.09 -0.06 0.12 -0.04 3.93 4.03 1llqA1 HIS 12 H 0.33 0.08 -0.14 -0.55 8.41 8.14 1llqA1 HIS 12 HA 0.03 0.11 0.67 -0.75 4.63 4.69 1llqA1 HIS 12 HB2 0.03 -0.02 0.05 -0.04 3.26 3.29 1llqA1 HIS 12 HB3 0.04 -0.02 0.05 -0.04 3.20 3.23 1llqA1 HIS 12 HD2 0.11 -0.19 -0.04 -0.04 6.97 6.81 1llqA1 HIS 12 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 1llqA1 ASN 13 H 0.09 0.07 0.12 -0.55 8.53 8.25 1llqA1 ASN 13 HA 0.01 -0.00 0.34 -0.75 4.76 4.35 1llqA1 ASN 13 HB2 0.05 -0.06 0.04 -0.04 2.88 2.87 1llqA1 ASN 13 HB3 -0.05 0.07 -0.13 -0.04 2.79 2.64 1llqA1 ASN 13 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 1llqA1 ASN 13 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1llqA1 LEU 14 H -0.03 0.03 -0.16 -0.55 8.37 7.66 1llqA1 LEU 14 HA -0.10 0.25 0.85 -0.75 4.35 4.60 1llqA1 LEU 14 HB2 -0.08 -0.10 -0.09 -0.04 1.64 1.33 1llqA1 LEU 14 HB3 -0.19 0.08 -0.03 -0.04 1.64 1.45 1llqA1 LEU 14 HG -0.04 0.02 -0.55 -0.04 1.64 1.03 1llqA1 LEU 14 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1llqA1 LEU 14 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 1llqA1 PRO 15 HA -0.05 0.08 0.48 -0.51 4.44 4.44 1llqA1 PRO 15 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.22 1llqA1 PRO 15 HB3 -0.06 -0.00 0.08 -0.04 2.02 2.00 1llqA1 PRO 15 HG2 -0.15 0.01 0.03 -0.04 2.03 1.87 1llqA1 PRO 15 HG3 -0.11 0.04 0.04 -0.04 2.03 1.97 1llqA1 PRO 15 HD2 -0.21 0.10 0.17 -0.04 3.68 3.70 1llqA1 PRO 15 HD3 -0.11 0.16 0.16 -0.04 3.65 3.83 1llqA1 PRO 16 HA -0.03 -0.02 0.37 -0.51 4.44 4.25 1llqA1 PRO 16 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 1llqA1 PRO 16 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1llqA1 PRO 16 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1llqA1 PRO 16 HG3 -0.02 0.05 0.11 -0.04 2.03 2.12 1llqA1 PRO 16 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 1llqA1 PRO 16 HD3 -0.03 0.18 0.23 -0.04 3.65 3.98 1llqA1 MET 17 H -0.03 0.14 0.15 -0.55 8.47 8.17 1llqA1 MET 17 HA -0.03 0.14 1.01 -0.75 4.52 4.89 1llqA1 MET 17 HB2 -0.05 0.00 0.00 -0.04 2.15 2.06 1llqA1 MET 17 HB3 -0.03 -0.07 -0.15 -0.04 2.03 1.75 1llqA1 MET 17 HG2 -0.07 -0.05 -0.08 -0.04 2.63 2.39 1llqA1 MET 17 HG3 -0.11 0.50 -0.34 -0.04 2.56 2.56 1llqA1 MET 17 HE3 -0.44 0.01 -0.07 -0.04 2.10 1.57 1llqA1 ASP 18 H -0.01 0.18 0.14 -0.55 8.40 8.16 1llqA1 ASP 18 HA -0.01 0.11 0.49 -0.75 4.63 4.47 1llqA1 ASP 18 HB2 -0.00 0.13 0.14 -0.04 2.71 2.93 1llqA1 ASP 18 HB3 -0.00 -0.07 0.18 -0.04 2.70 2.77 1llqA1 GLU 19 H -0.00 0.19 0.21 -0.55 8.60 8.45 1llqA1 GLU 19 HA 0.00 0.14 0.38 -0.75 4.29 4.06 1llqA1 GLU 19 HB2 -0.00 0.04 0.19 -0.04 2.09 2.27 1llqA1 GLU 19 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 1llqA1 GLU 19 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.23 1llqA1 GLU 19 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 1llqA1 LYS 20 H -0.00 0.06 -0.20 -0.55 8.42 7.71 1llqA1 LYS 20 HA -0.01 0.12 0.46 -0.75 4.32 4.13 1llqA1 LYS 20 HB2 -0.01 0.05 0.07 -0.04 1.87 1.93 1llqA1 LYS 20 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.73 1llqA1 LYS 20 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 1llqA1 LYS 20 HG3 -0.00 0.03 -0.42 -0.04 1.46 1.02 1llqA1 LYS 20 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.68 1llqA1 LYS 20 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1llqA1 LYS 20 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1llqA1 LYS 20 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1llqA1 GLU 21 H 0.00 0.01 -0.27 -0.55 8.60 7.80 1llqA1 GLU 21 HA 0.02 0.07 0.44 -0.75 4.29 4.06 1llqA1 GLU 21 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 1llqA1 GLU 21 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 1llqA1 GLU 21 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1llqA1 GLU 21 HG3 0.01 -0.10 0.05 -0.04 2.34 2.25 1llqA1 MET 22 H 0.01 0.69 -0.19 -0.55 8.47 8.43 1llqA1 MET 22 HA 0.09 0.06 0.35 -0.75 4.52 4.27 1llqA1 MET 22 HB2 0.02 -0.00 -0.08 -0.04 2.15 2.04 1llqA1 MET 22 HB3 0.02 0.13 0.10 -0.04 2.03 2.25 1llqA1 MET 22 HG2 0.03 -0.02 -0.05 -0.04 2.63 2.55 1llqA1 MET 22 HG3 0.06 0.01 -0.27 -0.04 2.56 2.32 1llqA1 MET 22 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1llqA1 ALA 23 H 0.01 0.39 -0.16 -0.55 8.40 8.10 1llqA1 ALA 23 HA -0.00 0.06 0.39 -0.75 4.34 4.03 1llqA1 ALA 23 HB3 -0.03 0.02 0.09 -0.04 1.41 1.46 1llqA1 LEU 24 H -0.03 0.37 -0.20 -0.55 8.37 7.96 1llqA1 LEU 24 HA -0.28 0.03 0.40 -0.75 4.35 3.75 1llqA1 LEU 24 HB2 -0.09 0.01 0.13 -0.04 1.64 1.64 1llqA1 LEU 24 HB3 -0.03 0.12 0.11 -0.04 1.64 1.80 1llqA1 LEU 24 HG -0.29 0.05 -0.13 -0.04 1.64 1.22 1llqA1 LEU 24 HD13 -0.37 -0.02 0.04 -0.04 0.93 0.54 1llqA1 LEU 24 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.88 1llqA1 TYR 25 H 0.12 0.40 -0.28 -0.55 8.29 7.98 1llqA1 TYR 25 HA 0.04 0.02 0.42 -0.75 4.56 4.29 1llqA1 TYR 25 HB2 0.02 -0.06 0.08 -0.04 3.06 3.07 1llqA1 TYR 25 HB3 -0.00 0.12 0.21 -0.04 2.98 3.27 1llqA1 TYR 25 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.13 1llqA1 TYR 25 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1llqA1 LYS 26 H 0.02 0.52 -0.05 -0.55 8.42 8.36 1llqA1 LYS 26 HA -0.37 0.05 0.38 -0.75 4.32 3.63 1llqA1 LYS 26 HB2 -0.03 0.04 0.14 -0.04 1.87 1.97 1llqA1 LYS 26 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1llqA1 LYS 26 HG2 0.15 0.11 0.04 -0.04 1.46 1.72 1llqA1 LYS 26 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.33 1llqA1 LYS 26 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 1llqA1 LYS 26 HD3 -0.16 0.05 -0.03 -0.04 1.68 1.50 1llqA1 LYS 26 HE2 0.19 0.06 -0.04 -0.04 2.99 3.16 1llqA1 LYS 26 HE3 0.32 -0.03 -0.03 -0.04 2.99 3.22 1llqA1 LEU 27 H -0.13 0.40 -0.28 -0.55 8.37 7.81 1llqA1 LEU 27 HA -0.04 0.02 0.42 -0.75 4.35 4.00 1llqA1 LEU 27 HB2 -0.12 -0.04 0.09 -0.04 1.64 1.53 1llqA1 LEU 27 HB3 -0.32 0.04 0.15 -0.04 1.64 1.47 1llqA1 LEU 27 HG -0.00 0.05 -0.18 -0.04 1.64 1.47 1llqA1 LEU 27 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1llqA1 LEU 27 HD23 -0.14 -0.04 -0.02 -0.04 0.89 0.65 1llqA1 TYR 28 H -0.06 0.36 -0.14 -0.55 8.29 7.90 1llqA1 TYR 28 HA 0.07 0.10 0.65 -0.75 4.56 4.63 1llqA1 TYR 28 HB2 0.05 0.03 0.09 -0.04 3.06 3.18 1llqA1 TYR 28 HB3 0.07 0.00 -0.04 -0.04 2.98 2.97 1llqA1 TYR 28 HD2 0.13 0.06 -0.19 -0.04 7.15 7.11 1llqA1 TYR 28 HE2 0.06 -0.06 -0.03 -0.04 6.85 6.78 1llqA1 ARG 29 H -0.12 0.48 -0.02 -0.55 8.46 8.25 1llqA1 ARG 29 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1llqA1 ARG 29 HB2 -0.13 -0.01 0.09 -0.04 1.90 1.81 1llqA1 ARG 29 HB3 -0.57 -0.04 0.12 -0.04 1.80 1.28 1llqA1 ARG 29 HG2 -0.33 0.10 0.08 -0.04 1.67 1.47 1llqA1 ARG 29 HG3 -0.08 0.01 -0.24 -0.04 1.67 1.32 1llqA1 ARG 29 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 1llqA1 ARG 29 HD3 -0.89 -0.11 -0.07 -0.04 3.22 2.11 1llqA1 PRO 30 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1llqA1 PRO 30 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 1llqA1 PRO 30 HB3 -0.03 0.16 0.16 -0.04 2.02 2.27 1llqA1 PRO 30 HG2 -0.03 -0.08 0.10 -0.04 2.03 1.97 1llqA1 PRO 30 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1llqA1 PRO 30 HD2 0.00 -0.04 0.24 -0.04 3.68 3.84 1llqA1 PRO 30 HD3 -0.00 0.28 0.25 -0.04 3.65 4.14 1llqA1 GLU 31 H 0.02 0.12 0.19 -0.55 8.60 8.39 1llqA1 GLU 31 HA 0.08 0.12 0.79 -0.75 4.29 4.53 1llqA1 GLU 31 HB2 0.07 -0.02 0.06 -0.04 2.09 2.15 1llqA1 GLU 31 HB3 0.14 -0.04 0.07 -0.04 1.99 2.11 1llqA1 GLU 31 HG2 0.07 0.17 -0.01 -0.04 2.34 2.52 1llqA1 GLU 31 HG3 0.08 -0.06 0.01 -0.04 2.34 2.32 1llqA1 ARG 32 H -0.07 0.07 0.12 -0.55 8.46 8.02 1llqA1 ARG 32 HA -0.14 0.10 0.45 -0.75 4.34 3.99 1llqA1 ARG 32 HB2 -0.55 -0.01 0.07 -0.04 1.90 1.37 1llqA1 ARG 32 HB3 0.06 -0.07 0.04 -0.04 1.80 1.78 1llqA1 ARG 32 HG2 0.00 -0.02 -0.45 -0.04 1.67 1.16 1llqA1 ARG 32 HG3 -0.08 0.15 -0.04 -0.04 1.67 1.65 1llqA1 ARG 32 HD2 0.09 -0.16 -0.17 -0.04 3.22 2.94 1llqA1 ARG 32 HD3 0.01 0.04 -0.47 -0.04 3.22 2.76 1llqA1 VAL 33 H -0.02 0.25 0.12 -0.55 8.24 8.04 1llqA1 VAL 33 HA 0.03 0.12 0.87 -0.75 4.13 4.40 1llqA1 VAL 33 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1llqA1 VAL 33 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1llqA1 VAL 33 HG23 0.02 0.06 -0.17 -0.04 0.95 0.82 1llqA1 THR 34 H 0.03 0.12 0.06 -0.55 8.28 7.95 1llqA1 THR 34 HA 0.02 0.24 0.75 -0.75 4.39 4.65 1llqA1 THR 34 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1llqA1 THR 34 HG23 0.01 0.13 0.05 -0.04 1.22 1.36 1llqA1 PRO 35 HA 0.02 0.05 0.55 -0.51 4.44 4.55 1llqA1 PRO 35 HB2 0.01 -0.10 0.07 -0.04 2.28 2.22 1llqA1 PRO 35 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 1llqA1 PRO 35 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 1llqA1 PRO 35 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 1llqA1 PRO 35 HD2 0.02 0.33 0.39 -0.04 3.68 4.39 1llqA1 PRO 35 HD3 0.03 0.20 0.31 -0.04 3.65 4.15 1llqA1 LYS 36 H 0.01 0.07 0.19 -0.55 8.42 8.14 1llqA1 LYS 36 HA 0.00 0.21 0.75 -0.75 4.32 4.52 1llqA1 LYS 36 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1llqA1 LYS 36 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1llqA1 LYS 36 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1llqA1 LYS 36 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 1llqA1 LYS 36 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1llqA1 LYS 36 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1llqA1 LYS 36 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1llqA1 LYS 36 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1llqA1 LYS 37 H -0.00 -0.01 0.02 -0.55 8.42 7.87 1llqA1 LYS 37 HA -0.01 0.13 0.66 -0.75 4.32 4.34 1llqA1 LYS 37 HB2 -0.01 0.01 -0.04 -0.04 1.87 1.78 1llqA1 LYS 37 HB3 -0.02 -0.04 -0.21 -0.04 1.79 1.48 1llqA1 LYS 37 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1llqA1 LYS 37 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.29 1llqA1 LYS 37 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1llqA1 LYS 37 HD3 -0.03 0.13 -0.13 -0.04 1.68 1.61 1llqA1 LYS 37 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1llqA1 LYS 37 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1llqA1 ARG 38 H -0.02 0.12 0.17 -0.55 8.46 8.18 1llqA1 ARG 38 HA -0.04 0.27 0.90 -0.75 4.34 4.71 1llqA1 ARG 38 HB2 -0.02 -0.08 0.03 -0.04 1.90 1.79 1llqA1 ARG 38 HB3 -0.02 0.04 0.07 -0.04 1.80 1.84 1llqA1 ARG 38 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 1llqA1 ARG 38 HG3 -0.01 0.05 -0.37 -0.04 1.67 1.30 1llqA1 ARG 38 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1llqA1 ARG 38 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1llqA1 SER 39 H -0.06 0.66 0.21 -0.55 8.46 8.72 1llqA1 SER 39 HA -0.06 0.24 0.22 -0.75 4.49 4.14 1llqA1 SER 39 HB2 -0.03 -0.03 0.02 -0.04 3.95 3.87 1llqA1 SER 39 HB3 -0.03 -0.05 0.28 -0.04 3.93 4.09 1llqA1 ALA 40 H -0.03 0.17 0.24 -0.55 8.40 8.23 1llqA1 ALA 40 HA -0.03 0.06 0.42 -0.75 4.34 4.03 1llqA1 ALA 40 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1llqA1 GLU 41 H -0.03 0.19 -0.02 -0.55 8.60 8.19 1llqA1 GLU 41 HA -0.03 0.06 0.38 -0.75 4.29 3.95 1llqA1 GLU 41 HB2 -0.03 0.09 0.12 -0.04 2.09 2.24 1llqA1 GLU 41 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 1llqA1 GLU 41 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 1llqA1 GLU 41 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.33 1llqA1 LEU 42 H -0.03 0.38 -0.69 -0.55 8.37 7.48 1llqA1 LEU 42 HA -0.01 0.07 0.47 -0.75 4.35 4.12 1llqA1 LEU 42 HB2 -0.03 -0.01 -0.50 -0.04 1.64 1.06 1llqA1 LEU 42 HB3 -0.06 0.12 -0.17 -0.04 1.64 1.49 1llqA1 LEU 42 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 1llqA1 LEU 42 HD13 -0.04 0.08 -0.03 -0.04 0.93 0.90 1llqA1 LEU 42 HD23 0.06 -0.01 -0.43 -0.04 0.89 0.48 1llqA1 LEU 43 H -0.03 0.41 -0.04 -0.55 8.37 8.17 1llqA1 LEU 43 HA 0.07 -0.06 0.35 -0.75 4.35 3.96 1llqA1 LEU 43 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 1llqA1 LEU 43 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1llqA1 LEU 43 HG -0.06 0.12 -0.05 -0.04 1.64 1.60 1llqA1 LEU 43 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1llqA1 LEU 43 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1llqA1 LYS 44 H -0.02 0.34 -0.54 -0.55 8.42 7.65 1llqA1 LYS 44 HA -0.02 0.11 0.55 -0.75 4.32 4.21 1llqA1 LYS 44 HB2 -0.04 0.07 0.04 -0.04 1.87 1.90 1llqA1 LYS 44 HB3 -0.05 -0.05 0.16 -0.04 1.79 1.82 1llqA1 LYS 44 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.35 1llqA1 LYS 44 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.39 1llqA1 LYS 44 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.49 1llqA1 LYS 44 HD3 -0.03 -0.00 -0.14 -0.04 1.68 1.47 1llqA1 LYS 44 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 1llqA1 LYS 44 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1llqA1 GLU 45 H -0.01 0.54 -0.44 -0.55 8.60 8.15 1llqA1 GLU 45 HA -0.07 0.18 0.88 -0.75 4.29 4.53 1llqA1 GLU 45 HB2 -0.00 0.18 0.27 -0.04 2.09 2.50 1llqA1 GLU 45 HB3 -0.02 -0.19 0.08 -0.04 1.99 1.83 1llqA1 GLU 45 HG2 -0.05 0.20 0.04 -0.04 2.34 2.49 1llqA1 GLU 45 HG3 -0.03 -0.09 0.05 -0.04 2.34 2.22 1llqA1 PRO 46 HA -0.01 0.26 0.11 -0.51 4.44 4.30 1llqA1 PRO 46 HB2 -0.04 -0.05 0.01 -0.04 2.28 2.16 1llqA1 PRO 46 HB3 -0.05 0.14 -0.13 -0.04 2.02 1.93 1llqA1 PRO 46 HG2 -0.09 -0.02 0.09 -0.04 2.03 1.97 1llqA1 PRO 46 HG3 -0.07 0.43 0.03 -0.04 2.03 2.38 1llqA1 PRO 46 HD2 -0.10 -0.01 0.22 -0.04 3.68 3.74 1llqA1 PRO 46 HD3 -0.09 0.47 0.35 -0.04 3.65 4.34 1llqA1 ARG 47 H -0.01 0.14 -0.22 -0.55 8.46 7.82 1llqA1 ARG 47 HA 0.07 0.02 0.41 -0.75 4.34 4.08 1llqA1 ARG 47 HB2 0.00 0.01 0.01 -0.04 1.90 1.87 1llqA1 ARG 47 HB3 0.03 0.03 0.07 -0.04 1.80 1.89 1llqA1 ARG 47 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1llqA1 ARG 47 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1llqA1 ARG 47 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1llqA1 ARG 47 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1llqA1 LEU 48 H 0.03 0.38 -0.36 -0.55 8.37 7.88 1llqA1 LEU 48 HA 0.06 0.20 0.97 -0.75 4.35 4.83 1llqA1 LEU 48 HB2 0.07 0.15 0.09 -0.04 1.64 1.91 1llqA1 LEU 48 HB3 0.11 -0.06 0.04 -0.04 1.64 1.68 1llqA1 LEU 48 HG 0.02 -0.10 -0.14 -0.04 1.64 1.38 1llqA1 LEU 48 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1llqA1 LEU 48 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1llqA1 ASN 49 H 0.06 0.65 0.18 -0.55 8.53 8.87 1llqA1 ASN 49 HA 0.28 -0.12 0.43 -0.75 4.76 4.60 1llqA1 ASN 49 HB2 0.08 0.16 0.17 -0.04 2.88 3.26 1llqA1 ASN 49 HB3 0.04 0.20 0.23 -0.04 2.79 3.22 1llqA1 ASN 49 HD21 0.04 -0.22 -0.03 -0.04 7.03 6.78 1llqA1 ASN 49 HD22 0.03 0.54 0.09 -0.04 7.74 8.36 1llqA1 LYS 50 H -0.45 0.10 0.24 -0.55 8.42 7.75 1llqA1 LYS 50 HA -0.38 0.17 0.80 -0.75 4.32 4.16 1llqA1 LYS 50 HB2 -1.82 -0.01 -0.04 -0.04 1.87 -0.05 1llqA1 LYS 50 HB3 -1.27 -0.11 0.00 -0.04 1.79 0.37 1llqA1 LYS 50 HG2 -1.18 -0.00 -0.06 -0.04 1.46 0.18 1llqA1 LYS 50 HG3 -0.96 0.26 -0.02 -0.04 1.46 0.70 1llqA1 LYS 50 HD2 -1.06 -0.09 -0.10 -0.04 1.69 0.40 1llqA1 LYS 50 HD3 -1.06 -0.06 -0.07 -0.04 1.68 0.45 1llqA1 LYS 50 HE2 -0.24 -0.02 0.04 -0.04 2.99 2.72 1llqA1 LYS 50 HE3 -0.25 0.06 0.03 -0.04 2.99 2.79 1llqA1 GLY 51 H 0.06 0.10 0.04 -0.55 8.43 8.09 1llqA1 GLY 51 HA2 0.09 0.13 0.32 -0.51 4.01 4.03 1llqA1 GLY 51 HA3 0.02 0.07 0.41 -0.51 4.01 4.00 1llqA1 MET 52 H 0.01 0.16 0.17 -0.55 8.47 8.26 1llqA1 MET 52 HA -0.01 0.16 0.47 -0.75 4.52 4.39 1llqA1 MET 52 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.08 1llqA1 MET 52 HB3 -0.07 0.10 0.09 -0.04 2.03 2.11 1llqA1 MET 52 HG2 -0.09 0.15 0.10 -0.04 2.63 2.75 1llqA1 MET 52 HG3 -0.02 -0.08 0.09 -0.04 2.56 2.50 1llqA1 MET 52 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1llqA1 GLY 53 H -0.08 0.37 -0.95 -0.55 8.43 7.22 1llqA1 GLY 53 HA2 0.03 0.28 0.54 -0.51 4.01 4.35 1llqA1 GLY 53 HA3 -0.15 0.01 0.20 -0.51 4.01 3.56 1llqA1 PHE 54 H 0.02 0.48 -0.30 -0.55 8.34 7.99 1llqA1 PHE 54 HA -0.04 -0.01 0.45 -0.75 4.62 4.26 1llqA1 PHE 54 HB2 -0.00 0.14 0.07 -0.04 3.15 3.32 1llqA1 PHE 54 HB3 0.04 -0.03 -0.12 -0.04 3.06 2.92 1llqA1 PHE 54 HD2 -0.03 0.04 0.03 -0.04 7.28 7.28 1llqA1 PHE 54 HE2 -0.04 0.00 0.05 -0.04 7.38 7.34 1llqA1 PHE 54 HZ -0.05 0.22 -0.08 -0.04 7.32 7.37 1llqA1 SER 55 H 0.19 0.07 0.18 -0.55 8.46 8.35 1llqA1 SER 55 HA 0.21 0.21 0.46 -0.75 4.49 4.61 1llqA1 SER 55 HB2 -0.10 -0.03 0.17 -0.04 3.95 3.96 1llqA1 SER 55 HB3 0.04 0.16 0.15 -0.04 3.93 4.25 1llqA1 LEU 56 H -0.24 0.19 0.14 -0.55 8.37 7.92 1llqA1 LEU 56 HA 0.23 0.14 0.35 -0.75 4.35 4.31 1llqA1 LEU 56 HB2 -0.46 0.09 0.09 -0.04 1.64 1.32 1llqA1 LEU 56 HB3 -0.41 -0.03 0.13 -0.04 1.64 1.28 1llqA1 LEU 56 HG -0.07 -0.01 -0.19 -0.04 1.64 1.33 1llqA1 LEU 56 HD13 -0.11 0.00 0.02 -0.04 0.93 0.80 1llqA1 LEU 56 HD23 -0.17 0.02 -0.01 -0.04 0.89 0.69 1llqA1 TYR 57 H -0.11 0.09 -0.10 -0.55 8.29 7.62 1llqA1 TYR 57 HA -0.03 0.12 0.44 -0.75 4.56 4.34 1llqA1 TYR 57 HB2 0.09 -0.05 0.08 -0.04 3.06 3.14 1llqA1 TYR 57 HB3 0.22 0.09 -0.00 -0.04 2.98 3.24 1llqA1 TYR 57 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 1llqA1 TYR 57 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.80 1llqA1 GLU 58 H 0.21 0.02 -0.26 -0.55 8.60 8.02 1llqA1 GLU 58 HA 0.22 0.08 0.35 -0.75 4.29 4.18 1llqA1 GLU 58 HB2 0.26 0.08 0.07 -0.04 2.09 2.46 1llqA1 GLU 58 HB3 0.24 0.07 -0.03 -0.04 1.99 2.23 1llqA1 GLU 58 HG2 0.16 0.04 0.06 -0.04 2.34 2.55 1llqA1 GLU 58 HG3 0.17 -0.08 0.07 -0.04 2.34 2.46 1llqA1 ARG 59 H 0.12 0.45 -0.39 -0.55 8.46 8.09 1llqA1 ARG 59 HA -0.10 0.04 0.34 -0.75 4.34 3.86 1llqA1 ARG 59 HB2 0.12 0.11 0.07 -0.04 1.90 2.15 1llqA1 ARG 59 HB3 0.13 -0.14 -0.16 -0.04 1.80 1.59 1llqA1 ARG 59 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.45 1llqA1 ARG 59 HG3 0.19 0.27 -0.21 -0.04 1.67 1.87 1llqA1 ARG 59 HD2 0.32 -0.07 -0.15 -0.04 3.22 3.28 1llqA1 ARG 59 HD3 0.13 -0.08 -0.16 -0.04 3.22 3.07 1llqA1 GLN 60 H 0.00 0.53 -0.07 -0.55 8.47 8.38 1llqA1 GLN 60 HA -0.02 -0.01 0.48 -0.75 4.36 4.06 1llqA1 GLN 60 HB2 -0.15 0.06 0.18 -0.04 2.15 2.20 1llqA1 GLN 60 HB3 -0.16 0.00 0.06 -0.04 2.02 1.87 1llqA1 GLN 60 HG2 -0.28 -0.04 0.05 -0.04 2.40 2.09 1llqA1 GLN 60 HG3 -0.23 0.13 0.14 -0.04 2.39 2.39 1llqA1 GLN 60 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.78 1llqA1 GLN 60 HE22 -0.38 -0.01 -0.01 -0.04 7.69 7.24 1llqA1 TYR 61 H 0.08 0.55 -0.10 -0.55 8.29 8.27 1llqA1 TYR 61 HA -0.02 0.04 0.39 -0.75 4.56 4.21 1llqA1 TYR 61 HB2 0.01 0.07 0.15 -0.04 3.06 3.24 1llqA1 TYR 61 HB3 -0.01 0.02 -0.07 -0.04 2.98 2.88 1llqA1 TYR 61 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 1llqA1 TYR 61 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.68 1llqA1 LEU 62 H 0.06 0.49 -0.11 -0.55 8.37 8.26 1llqA1 LEU 62 HA 0.02 0.21 0.71 -0.75 4.35 4.53 1llqA1 LEU 62 HB2 -0.16 0.01 0.09 -0.04 1.64 1.54 1llqA1 LEU 62 HB3 -0.10 -0.03 0.19 -0.04 1.64 1.65 1llqA1 LEU 62 HG 0.03 -0.05 -0.01 -0.04 1.64 1.57 1llqA1 LEU 62 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1llqA1 LEU 62 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1llqA1 GLY 63 H -0.00 0.35 -0.47 -0.55 8.43 7.76 1llqA1 GLY 63 HA2 -0.01 0.06 0.34 -0.51 4.01 3.90 1llqA1 GLY 63 HA3 -0.02 0.01 0.48 -0.51 4.01 3.98 1llqA1 LEU 64 H -0.05 0.58 0.03 -0.55 8.37 8.39 1llqA1 LEU 64 HA -0.07 0.12 0.71 -0.75 4.35 4.35 1llqA1 LEU 64 HB2 -0.15 -0.08 -0.02 -0.04 1.64 1.35 1llqA1 LEU 64 HB3 -0.18 -0.02 -0.00 -0.04 1.64 1.39 1llqA1 LEU 64 HG -0.27 0.01 -0.13 -0.04 1.64 1.21 1llqA1 LEU 64 HD13 -1.14 -0.01 -0.12 -0.04 0.93 -0.38 1llqA1 LEU 64 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.48 1llqA1 HIS 65 H 0.09 0.29 -0.13 -0.55 8.41 8.11 1llqA1 HIS 65 HA -0.01 -0.02 0.27 -0.75 4.63 4.12 1llqA1 HIS 65 HB2 0.00 -0.06 -0.21 -0.04 3.26 2.96 1llqA1 HIS 65 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.18 1llqA1 HIS 65 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 1llqA1 HIS 65 HE1 0.12 0.01 -0.03 -0.04 7.75 7.81 1llqA1 GLY 66 H -0.29 0.15 0.14 -0.55 8.43 7.89 1llqA1 GLY 66 HA2 -0.26 0.01 0.36 -0.51 4.01 3.61 1llqA1 GLY 66 HA3 -0.19 0.15 0.69 -0.51 4.01 4.15 1llqA1 LEU 67 H -0.07 0.55 -0.23 -0.55 8.37 8.08 1llqA1 LEU 67 HA -0.05 0.11 0.65 -0.75 4.35 4.30 1llqA1 LEU 67 HB2 -0.05 0.14 0.07 -0.04 1.64 1.76 1llqA1 LEU 67 HB3 -0.04 -0.06 0.08 -0.04 1.64 1.57 1llqA1 LEU 67 HG -0.05 0.08 -0.17 -0.04 1.64 1.46 1llqA1 LEU 67 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1llqA1 LEU 67 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 1llqA1 LEU 68 H -0.06 0.02 -0.09 -0.55 8.37 7.70 1llqA1 LEU 68 HA -0.04 0.19 0.80 -0.75 4.35 4.55 1llqA1 LEU 68 HB2 -0.03 -0.05 -0.04 -0.04 1.64 1.47 1llqA1 LEU 68 HB3 -0.04 0.06 0.01 -0.04 1.64 1.63 1llqA1 LEU 68 HG -0.01 -0.03 -0.32 -0.04 1.64 1.24 1llqA1 LEU 68 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 1llqA1 LEU 68 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1llqA1 PRO 69 HA -0.07 0.12 0.40 -0.51 4.44 4.37 1llqA1 PRO 69 HB2 -0.08 -0.04 0.01 -0.04 2.28 2.12 1llqA1 PRO 69 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 1llqA1 PRO 69 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 1llqA1 PRO 69 HG3 -0.04 0.08 0.03 -0.04 2.03 2.06 1llqA1 PRO 69 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 1llqA1 PRO 69 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 1llqA1 PRO 70 HA -0.19 0.11 0.41 -0.51 4.44 4.27 1llqA1 PRO 70 HB2 0.03 -0.01 0.22 -0.04 2.28 2.49 1llqA1 PRO 70 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 1llqA1 PRO 70 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 1llqA1 PRO 70 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1llqA1 PRO 70 HD2 -0.06 0.07 0.15 -0.04 3.68 3.81 1llqA1 PRO 70 HD3 -0.06 0.16 0.18 -0.04 3.65 3.89 1llqA1 ALA 71 H -0.32 0.59 -0.36 -0.55 8.40 7.76 1llqA1 ALA 71 HA -0.12 0.13 0.89 -0.75 4.34 4.49 1llqA1 ALA 71 HB3 -0.07 -0.00 -0.09 -0.04 1.41 1.21 1llqA1 PHE 72 H 0.14 0.15 0.15 -0.55 8.34 8.22 1llqA1 PHE 72 HA 0.03 0.43 0.98 -0.75 4.62 5.30 1llqA1 PHE 72 HB2 0.00 -0.07 0.07 -0.04 3.15 3.11 1llqA1 PHE 72 HB3 0.01 0.04 -0.00 -0.04 3.06 3.07 1llqA1 PHE 72 HD2 0.01 0.10 -0.02 -0.04 7.28 7.33 1llqA1 PHE 72 HE2 0.03 0.01 -0.16 -0.04 7.38 7.22 1llqA1 PHE 72 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.23 1llqA1 MET 73 H 0.10 0.79 0.23 -0.55 8.47 9.04 1llqA1 MET 73 HA 0.08 0.13 1.00 -0.75 4.52 4.96 1llqA1 MET 73 HB2 0.06 -0.00 -0.25 -0.04 2.15 1.91 1llqA1 MET 73 HB3 0.06 -0.07 -0.01 -0.04 2.03 1.97 1llqA1 MET 73 HG2 0.03 0.06 -0.35 -0.04 2.63 2.34 1llqA1 MET 73 HG3 0.01 0.05 -0.41 -0.04 2.56 2.17 1llqA1 MET 73 HE3 0.01 0.01 -0.12 -0.04 2.10 1.96 1llqA1 THR 74 H 0.06 0.05 0.19 -0.55 8.28 8.03 1llqA1 THR 74 HA 0.09 0.26 0.72 -0.75 4.39 4.71 1llqA1 THR 74 HB 0.04 0.01 0.19 -0.04 4.32 4.52 1llqA1 THR 74 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 1llqA1 GLN 75 H 0.06 0.23 0.18 -0.55 8.47 8.40 1llqA1 GLN 75 HA 0.09 0.15 0.42 -0.75 4.36 4.27 1llqA1 GLN 75 HB2 -0.36 0.06 0.15 -0.04 2.15 1.96 1llqA1 GLN 75 HB3 -0.17 0.01 0.06 -0.04 2.02 1.87 1llqA1 GLN 75 HG2 -0.17 -0.05 -0.03 -0.04 2.40 2.10 1llqA1 GLN 75 HG3 -0.35 0.01 0.05 -0.04 2.39 2.05 1llqA1 GLN 75 HE21 -0.65 0.50 -0.04 -0.04 6.97 6.74 1llqA1 GLN 75 HE22 -1.50 -0.10 -0.10 -0.04 7.69 5.95 1llqA1 GLU 76 H 0.00 0.08 -0.12 -0.55 8.60 8.01 1llqA1 GLU 76 HA 0.01 0.16 0.43 -0.75 4.29 4.14 1llqA1 GLU 76 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1llqA1 GLU 76 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1llqA1 GLU 76 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1llqA1 GLU 76 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 1llqA1 GLN 77 H 0.03 0.05 -0.21 -0.55 8.47 7.79 1llqA1 GLN 77 HA 0.05 0.09 0.38 -0.75 4.36 4.12 1llqA1 GLN 77 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1llqA1 GLN 77 HB3 0.05 -0.00 0.16 -0.04 2.02 2.18 1llqA1 GLN 77 HG2 0.06 0.04 -0.29 -0.04 2.40 2.17 1llqA1 GLN 77 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1llqA1 GLN 77 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 1llqA1 GLN 77 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1llqA1 GLN 78 H 0.07 0.36 -0.31 -0.55 8.47 8.04 1llqA1 GLN 78 HA 0.07 0.03 0.38 -0.75 4.36 4.09 1llqA1 GLN 78 HB2 0.08 0.11 0.12 -0.04 2.15 2.42 1llqA1 GLN 78 HB3 0.07 0.00 -0.05 -0.04 2.02 2.00 1llqA1 GLN 78 HG2 0.06 -0.05 -0.06 -0.04 2.40 2.32 1llqA1 GLN 78 HG3 0.09 0.10 -0.10 -0.04 2.39 2.44 1llqA1 GLN 78 HE21 0.05 0.50 0.07 -0.04 6.97 7.54 1llqA1 GLN 78 HE22 0.05 -0.11 -0.02 -0.04 7.69 7.57 1llqA1 ALA 79 H 0.06 0.55 -0.16 -0.55 8.40 8.30 1llqA1 ALA 79 HA 0.04 0.02 0.43 -0.75 4.34 4.08 1llqA1 ALA 79 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1llqA1 TYR 80 H 0.18 0.47 -0.32 -0.55 8.29 8.08 1llqA1 TYR 80 HA 0.03 0.01 0.41 -0.75 4.56 4.25 1llqA1 TYR 80 HB2 0.02 0.03 0.11 -0.04 3.06 3.17 1llqA1 TYR 80 HB3 0.01 0.20 0.21 -0.04 2.98 3.37 1llqA1 TYR 80 HD2 0.02 0.02 -0.06 -0.04 7.15 7.08 1llqA1 TYR 80 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1llqA1 ARG 81 H 0.16 0.54 -0.06 -0.55 8.46 8.54 1llqA1 ARG 81 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 1llqA1 ARG 81 HB2 0.05 0.15 0.14 -0.04 1.90 2.19 1llqA1 ARG 81 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 1llqA1 ARG 81 HG2 0.10 -0.05 0.02 -0.04 1.67 1.70 1llqA1 ARG 81 HG3 0.16 0.17 0.10 -0.04 1.67 2.06 1llqA1 ARG 81 HD2 0.06 -0.05 -0.08 -0.04 3.22 3.11 1llqA1 ARG 81 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1llqA1 VAL 82 H 0.01 0.46 -0.30 -0.55 8.24 7.86 1llqA1 VAL 82 HA -0.03 0.02 0.38 -0.75 4.13 3.75 1llqA1 VAL 82 HB -0.01 0.07 0.11 -0.04 2.12 2.26 1llqA1 VAL 82 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1llqA1 VAL 82 HG23 0.02 0.09 -0.00 -0.04 0.95 1.01 1llqA1 ILE 83 H -0.08 0.63 -0.07 -0.55 8.25 8.18 1llqA1 ILE 83 HA -0.17 -0.01 0.36 -0.75 4.18 3.60 1llqA1 ILE 83 HB -0.12 0.22 0.21 -0.04 1.89 2.16 1llqA1 ILE 83 HG12 -0.41 0.01 0.02 -0.04 1.49 1.07 1llqA1 ILE 83 HG13 -0.91 -0.02 -0.01 -0.04 1.21 0.23 1llqA1 ILE 83 HG23 -0.28 -0.02 -0.11 -0.04 0.93 0.48 1llqA1 ILE 83 HD13 -0.43 -0.02 0.01 -0.04 0.88 0.41 1llqA1 THR 84 H -0.28 0.65 -0.10 -0.55 8.28 8.00 1llqA1 THR 84 HA -0.20 -0.00 0.35 -0.75 4.39 3.78 1llqA1 THR 84 HB -0.18 0.08 0.12 -0.04 4.32 4.30 1llqA1 THR 84 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.92 1llqA1 LYS 85 H -0.09 0.54 -0.11 -0.55 8.42 8.21 1llqA1 LYS 85 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 1llqA1 LYS 85 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 1llqA1 LYS 85 HB3 -0.04 0.12 0.10 -0.04 1.79 1.92 1llqA1 LYS 85 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1llqA1 LYS 85 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 1llqA1 LYS 85 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1llqA1 LYS 85 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1llqA1 LYS 85 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1llqA1 LYS 85 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1llqA1 LEU 86 H -0.08 0.50 -0.37 -0.55 8.37 7.87 1llqA1 LEU 86 HA -0.04 -0.04 0.40 -0.75 4.35 3.93 1llqA1 LEU 86 HB2 -0.09 0.26 0.16 -0.04 1.64 1.94 1llqA1 LEU 86 HB3 -0.09 0.02 0.05 -0.04 1.64 1.58 1llqA1 LEU 86 HG -0.05 -0.06 -0.04 -0.04 1.64 1.46 1llqA1 LEU 86 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1llqA1 LEU 86 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.64 1llqA1 ARG 87 H -0.09 0.54 -0.06 -0.55 8.46 8.30 1llqA1 ARG 87 HA -0.05 0.03 0.47 -0.75 4.34 4.04 1llqA1 ARG 87 HB2 -0.08 0.12 0.12 -0.04 1.90 2.01 1llqA1 ARG 87 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.72 1llqA1 ARG 87 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.52 1llqA1 ARG 87 HG3 -0.12 0.06 0.04 -0.04 1.67 1.61 1llqA1 ARG 87 HD2 -0.13 0.02 -0.06 -0.04 3.22 3.01 1llqA1 ARG 87 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1llqA1 GLU 88 H -0.04 0.27 -0.51 -0.55 8.60 7.77 1llqA1 GLU 88 HA -0.02 0.08 0.64 -0.75 4.29 4.23 1llqA1 GLU 88 HB2 -0.03 0.06 0.02 -0.04 2.09 2.11 1llqA1 GLU 88 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.93 1llqA1 GLU 88 HG2 -0.03 -0.06 -0.08 -0.04 2.34 2.13 1llqA1 GLU 88 HG3 -0.05 0.50 0.02 -0.04 2.34 2.77 1llqA1 GLN 89 H -0.02 0.30 -0.39 -0.55 8.47 7.80 1llqA1 GLN 89 HA -0.00 0.02 0.43 -0.75 4.36 4.06 1llqA1 GLN 89 HB2 -0.00 0.17 0.09 -0.04 2.15 2.37 1llqA1 GLN 89 HB3 0.01 -0.23 0.01 -0.04 2.02 1.77 1llqA1 GLN 89 HG2 -0.02 0.29 0.13 -0.04 2.40 2.77 1llqA1 GLN 89 HG3 -0.00 -0.10 -0.08 -0.04 2.39 2.16 1llqA1 GLN 89 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.82 1llqA1 GLN 89 HE22 -0.02 0.06 -0.09 -0.04 7.69 7.60 1llqA1 PRO 90 HA -0.00 0.13 0.43 -0.51 4.44 4.49 1llqA1 PRO 90 HB2 0.01 -0.09 0.05 -0.04 2.28 2.21 1llqA1 PRO 90 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1llqA1 PRO 90 HG2 0.01 0.00 0.09 -0.04 2.03 2.10 1llqA1 PRO 90 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1llqA1 PRO 90 HD2 0.02 -0.04 0.21 -0.04 3.68 3.83 1llqA1 PRO 90 HD3 0.01 0.19 0.27 -0.04 3.65 4.08 1llqA1 ASN 91 H 0.02 0.12 -0.05 -0.55 8.53 8.07 1llqA1 ASN 91 HA 0.00 0.26 0.62 -0.75 4.76 4.89 1llqA1 ASN 91 HB2 -0.00 -0.17 0.17 -0.04 2.88 2.84 1llqA1 ASN 91 HB3 -0.00 0.20 -0.05 -0.04 2.79 2.89 1llqA1 ASN 91 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 1llqA1 ASN 91 HD22 0.00 0.12 -0.21 -0.04 7.74 7.61 1llqA1 ASP 92 H 0.01 0.19 0.15 -0.55 8.40 8.20 1llqA1 ASP 92 HA 0.03 0.19 0.49 -0.75 4.63 4.59 1llqA1 ASP 92 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1llqA1 ASP 92 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1llqA1 LEU 93 H 0.04 0.10 -0.07 -0.55 8.37 7.89 1llqA1 LEU 93 HA 0.17 0.13 0.41 -0.75 4.35 4.31 1llqA1 LEU 93 HB2 0.04 -0.04 0.07 -0.04 1.64 1.66 1llqA1 LEU 93 HB3 0.27 0.09 -0.08 -0.04 1.64 1.88 1llqA1 LEU 93 HG 0.04 0.05 -0.04 -0.04 1.64 1.64 1llqA1 LEU 93 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1llqA1 LEU 93 HD23 -0.26 0.02 -0.05 -0.04 0.89 0.56 1llqA1 ALA 94 H 0.10 0.07 -0.33 -0.55 8.40 7.69 1llqA1 ALA 94 HA 0.12 0.09 0.39 -0.75 4.34 4.18 1llqA1 ALA 94 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 1llqA1 ARG 95 H 0.07 0.26 -0.30 -0.55 8.46 7.94 1llqA1 ARG 95 HA 0.02 0.08 0.48 -0.75 4.34 4.17 1llqA1 ARG 95 HB2 0.05 0.05 0.20 -0.04 1.90 2.15 1llqA1 ARG 95 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 1llqA1 ARG 95 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1llqA1 ARG 95 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1llqA1 ARG 95 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.06 1llqA1 ARG 95 HD3 -0.02 0.10 -0.14 -0.04 3.22 3.12 1llqA1 TYR 96 H 0.20 0.46 -0.16 -0.55 8.29 8.24 1llqA1 TYR 96 HA 0.03 0.02 0.30 -0.75 4.56 4.16 1llqA1 TYR 96 HB2 0.04 0.02 0.04 -0.04 3.06 3.12 1llqA1 TYR 96 HB3 0.07 0.12 0.19 -0.04 2.98 3.32 1llqA1 TYR 96 HD2 0.00 0.12 -0.11 -0.04 7.15 7.12 1llqA1 TYR 96 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.79 1llqA1 ILE 97 H 0.12 0.56 -0.11 -0.55 8.25 8.28 1llqA1 ILE 97 HA -0.26 0.02 0.36 -0.75 4.18 3.55 1llqA1 ILE 97 HB -0.04 0.09 0.14 -0.04 1.89 2.04 1llqA1 ILE 97 HG12 -0.11 0.11 0.06 -0.04 1.49 1.50 1llqA1 ILE 97 HG13 -0.49 -0.04 -0.02 -0.04 1.21 0.62 1llqA1 ILE 97 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 1llqA1 ILE 97 HD13 -0.65 -0.00 -0.02 -0.04 0.88 0.16 1llqA1 GLN 98 H -0.04 0.42 -0.38 -0.55 8.47 7.93 1llqA1 GLN 98 HA -0.06 0.03 0.40 -0.75 4.36 3.98 1llqA1 GLN 98 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1llqA1 GLN 98 HB3 -0.02 0.09 0.16 -0.04 2.02 2.20 1llqA1 GLN 98 HG2 -0.02 -0.06 -0.17 -0.04 2.40 2.11 1llqA1 GLN 98 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.29 1llqA1 GLN 98 HE21 -0.03 0.10 -0.10 -0.04 6.97 6.89 1llqA1 GLN 98 HE22 -0.02 -0.07 -0.08 -0.04 7.69 7.48 1llqA1 LEU 99 H -0.05 0.68 -0.03 -0.55 8.37 8.42 1llqA1 LEU 99 HA 0.08 -0.01 0.42 -0.75 4.35 4.08 1llqA1 LEU 99 HB2 -0.00 0.21 0.15 -0.04 1.64 1.96 1llqA1 LEU 99 HB3 0.13 -0.00 -0.08 -0.04 1.64 1.65 1llqA1 LEU 99 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 1llqA1 LEU 99 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1llqA1 LEU 99 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 1llqA1 ASP 100 H -0.27 0.61 -0.20 -0.55 8.40 7.99 1llqA1 ASP 100 HA -0.27 0.02 0.42 -0.75 4.63 4.05 1llqA1 ASP 100 HB2 -0.68 0.06 0.06 -0.04 2.71 2.12 1llqA1 ASP 100 HB3 -0.31 0.11 0.06 -0.04 2.70 2.52 1llqA1 GLY 101 H -0.15 0.43 -0.28 -0.55 8.43 7.89 1llqA1 GLY 101 HA2 -0.11 0.02 0.42 -0.51 4.01 3.83 1llqA1 GLY 101 HA3 -0.09 0.09 0.29 -0.51 4.01 3.79 1llqA1 LEU 102 H -0.05 0.39 -0.23 -0.55 8.37 7.93 1llqA1 LEU 102 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1llqA1 LEU 102 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1llqA1 LEU 102 HB3 0.17 0.14 0.16 -0.04 1.64 2.06 1llqA1 LEU 102 HG 0.22 0.00 -0.27 -0.04 1.64 1.55 1llqA1 LEU 102 HD13 0.05 -0.04 0.02 -0.04 0.93 0.91 1llqA1 LEU 102 HD23 0.10 -0.00 -0.12 -0.04 0.89 0.83 1llqA1 GLN 103 H -0.34 0.54 -0.20 -0.55 8.47 7.93 1llqA1 GLN 103 HA -0.74 -0.03 0.33 -0.75 4.36 3.17 1llqA1 GLN 103 HB2 -1.88 0.00 0.10 -0.04 2.15 0.34 1llqA1 GLN 103 HB3 -0.56 0.17 0.10 -0.04 2.02 1.69 1llqA1 GLN 103 HG2 -0.39 0.02 -0.14 -0.04 2.40 1.84 1llqA1 GLN 103 HG3 -0.96 -0.06 0.04 -0.04 2.39 1.37 1llqA1 GLN 103 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1llqA1 GLN 103 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.49 1llqA1 ASP 104 H -0.20 0.31 -0.44 -0.55 8.40 7.52 1llqA1 ASP 104 HA -0.12 0.09 0.56 -0.75 4.63 4.40 1llqA1 ASP 104 HB2 -0.10 0.11 0.11 -0.04 2.71 2.78 1llqA1 ASP 104 HB3 -0.08 -0.05 0.15 -0.04 2.70 2.67 1llqA1 ARG 105 H -0.08 0.22 -0.51 -0.55 8.46 7.53 1llqA1 ARG 105 HA -0.03 0.22 0.97 -0.75 4.34 4.74 1llqA1 ARG 105 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.83 1llqA1 ARG 105 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.85 1llqA1 ARG 105 HG2 0.01 -0.03 -0.30 -0.04 1.67 1.30 1llqA1 ARG 105 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 1llqA1 ARG 105 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1llqA1 ARG 105 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 1llqA1 ASN 106 H -0.01 0.60 0.08 -0.55 8.53 8.66 1llqA1 ASN 106 HA 0.04 0.37 0.84 -0.75 4.76 5.27 1llqA1 ASN 106 HB2 0.04 0.03 -0.22 -0.04 2.88 2.69 1llqA1 ASN 106 HB3 0.07 -0.09 0.12 -0.04 2.79 2.84 1llqA1 ASN 106 HD21 0.26 -0.03 0.04 -0.04 7.03 7.26 1llqA1 ASN 106 HD22 0.07 -0.04 -0.21 -0.04 7.74 7.53 1llqA1 GLU 107 H 0.06 0.54 0.06 -0.55 8.60 8.71 1llqA1 GLU 107 HA 0.05 0.03 0.42 -0.75 4.29 4.03 1llqA1 GLU 107 HB2 0.05 0.06 -0.06 -0.04 2.09 2.10 1llqA1 GLU 107 HB3 0.14 0.10 -0.06 -0.04 1.99 2.13 1llqA1 GLU 107 HG2 0.34 0.01 -0.18 -0.04 2.34 2.47 1llqA1 GLU 107 HG3 0.37 -0.06 0.03 -0.04 2.34 2.64 1llqA1 LYS 108 H 0.20 0.25 -0.15 -0.55 8.42 8.17 1llqA1 LYS 108 HA 0.27 0.10 0.39 -0.75 4.32 4.32 1llqA1 LYS 108 HB2 0.31 -0.07 0.03 -0.04 1.87 2.11 1llqA1 LYS 108 HB3 -0.06 0.14 -0.08 -0.04 1.79 1.76 1llqA1 LYS 108 HG2 0.20 -0.02 -0.01 -0.04 1.46 1.59 1llqA1 LYS 108 HG3 0.26 -0.02 -0.06 -0.04 1.46 1.61 1llqA1 LYS 108 HD2 -0.05 0.11 -0.47 -0.04 1.69 1.24 1llqA1 LYS 108 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.50 1llqA1 LYS 108 HE2 0.09 -0.06 0.01 -0.04 2.99 2.99 1llqA1 LYS 108 HE3 0.07 -0.12 0.03 -0.04 2.99 2.93 1llqA1 LEU 109 H 0.15 0.17 -0.22 -0.55 8.37 7.93 1llqA1 LEU 109 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1llqA1 LEU 109 HB2 0.13 -0.01 0.07 -0.04 1.64 1.79 1llqA1 LEU 109 HB3 0.10 0.19 0.09 -0.04 1.64 1.97 1llqA1 LEU 109 HG 0.05 -0.01 -0.18 -0.04 1.64 1.45 1llqA1 LEU 109 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1llqA1 LEU 109 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 1llqA1 PHE 110 H 0.18 0.62 -0.17 -0.55 8.34 8.43 1llqA1 PHE 110 HA -0.09 -0.04 0.31 -0.75 4.62 4.04 1llqA1 PHE 110 HB2 -0.15 0.10 -0.16 -0.04 3.15 2.90 1llqA1 PHE 110 HB3 -0.29 0.17 0.17 -0.04 3.06 3.07 1llqA1 PHE 110 HD2 -1.01 -0.00 -0.05 -0.04 7.28 6.18 1llqA1 PHE 110 HE2 -0.33 -0.01 -0.06 -0.04 7.38 6.94 1llqA1 PHE 110 HZ -0.13 -0.02 -0.07 -0.04 7.32 7.06 1llqA1 TYR 111 H 0.19 0.61 -0.03 -0.55 8.29 8.51 1llqA1 TYR 111 HA -0.12 -0.04 0.38 -0.75 4.56 4.02 1llqA1 TYR 111 HB2 0.33 0.13 0.06 -0.04 3.06 3.54 1llqA1 TYR 111 HB3 0.20 -0.00 -0.02 -0.04 2.98 3.12 1llqA1 TYR 111 HD2 0.15 0.06 -0.00 -0.04 7.15 7.31 1llqA1 TYR 111 HE2 0.09 0.09 0.07 -0.04 6.85 7.06 1llqA1 ARG 112 H 0.08 0.42 -0.53 -0.55 8.46 7.88 1llqA1 ARG 112 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 1llqA1 ARG 112 HB2 -0.08 0.12 0.10 -0.04 1.90 2.00 1llqA1 ARG 112 HB3 -0.03 0.14 0.28 -0.04 1.80 2.15 1llqA1 ARG 112 HG2 -0.09 -0.07 -0.05 -0.04 1.67 1.41 1llqA1 ARG 112 HG3 -0.03 -0.02 -0.23 -0.04 1.67 1.35 1llqA1 ARG 112 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 1llqA1 ARG 112 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.04 1llqA1 VAL 113 H -0.04 0.78 0.06 -0.55 8.24 8.50 1llqA1 VAL 113 HA 0.05 -0.04 0.41 -0.75 4.13 3.79 1llqA1 VAL 113 HB -0.09 0.16 0.20 -0.04 2.12 2.35 1llqA1 VAL 113 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 1llqA1 VAL 113 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 1llqA1 VAL 114 H -0.27 0.80 -0.00 -0.55 8.24 8.23 1llqA1 VAL 114 HA -0.11 -0.03 0.25 -0.75 4.13 3.48 1llqA1 VAL 114 HB -0.33 0.07 0.00 -0.04 2.12 1.82 1llqA1 VAL 114 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.63 1llqA1 VAL 114 HG23 -0.83 0.02 -0.05 -0.04 0.95 0.05 1llqA1 CYS 115 H -0.04 0.52 -0.40 -0.55 8.50 8.04 1llqA1 CYS 115 HA -0.01 0.02 0.56 -0.75 4.58 4.40 1llqA1 CYS 115 HB2 -0.00 0.18 0.21 -0.04 2.97 3.32 1llqA1 CYS 115 HB3 -0.01 -0.09 0.05 -0.04 2.97 2.88 1llqA1 ASP 116 H -0.09 0.53 -0.07 -0.55 8.40 8.23 1llqA1 ASP 116 HA -0.17 0.04 0.52 -0.75 4.63 4.27 1llqA1 ASP 116 HB2 -0.24 0.13 0.16 -0.04 2.71 2.71 1llqA1 ASP 116 HB3 -0.57 -0.09 0.02 -0.04 2.70 2.02 1llqA1 HIS 117 H -0.05 0.46 -0.35 -0.55 8.41 7.93 1llqA1 HIS 117 HA -0.01 0.13 0.84 -0.75 4.63 4.84 1llqA1 HIS 117 HB2 -0.04 0.07 0.09 -0.04 3.26 3.34 1llqA1 HIS 117 HB3 -0.02 -0.11 0.13 -0.04 3.20 3.15 1llqA1 HIS 117 HD2 -0.05 0.16 0.02 -0.04 6.97 7.06 1llqA1 HIS 117 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1llqA1 VAL 118 H -0.02 0.36 -0.36 -0.55 8.24 7.67 1llqA1 VAL 118 HA 0.01 0.21 0.36 -0.75 4.13 3.95 1llqA1 VAL 118 HB -0.01 0.25 0.14 -0.04 2.12 2.45 1llqA1 VAL 118 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1llqA1 VAL 118 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.80 1llqA1 LYS 119 H 0.02 0.13 -0.17 -0.55 8.42 7.84 1llqA1 LYS 119 HA 0.01 0.06 0.42 -0.75 4.32 4.06 1llqA1 LYS 119 HB2 0.02 -0.05 0.09 -0.04 1.87 1.90 1llqA1 LYS 119 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1llqA1 LYS 119 HG2 0.03 0.04 -0.17 -0.04 1.46 1.32 1llqA1 LYS 119 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1llqA1 LYS 119 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1llqA1 LYS 119 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1llqA1 LYS 119 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1llqA1 LYS 119 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1llqA1 GLU 120 H 0.05 0.08 -0.19 -0.55 8.60 7.99 1llqA1 GLU 120 HA 0.02 0.06 0.43 -0.75 4.29 4.05 1llqA1 GLU 120 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1llqA1 GLU 120 HB3 0.05 0.12 0.06 -0.04 1.99 2.18 1llqA1 GLU 120 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 1llqA1 GLU 120 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1llqA1 LEU 121 H 0.03 0.41 -0.20 -0.55 8.37 8.06 1llqA1 LEU 121 HA 0.02 0.19 1.02 -0.75 4.35 4.82 1llqA1 LEU 121 HB2 -0.01 0.14 -0.04 -0.04 1.64 1.69 1llqA1 LEU 121 HB3 -0.02 -0.10 0.05 -0.04 1.64 1.53 1llqA1 LEU 121 HG 0.02 0.05 -0.13 -0.04 1.64 1.53 1llqA1 LEU 121 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 1llqA1 LEU 121 HD23 -0.03 0.04 -0.18 -0.04 0.89 0.67 1llqA1 MET 122 H 0.02 0.55 0.00 -0.55 8.47 8.51 1llqA1 MET 122 HA 0.06 0.02 0.41 -0.75 4.52 4.26 1llqA1 MET 122 HB2 0.02 0.30 0.20 -0.04 2.15 2.62 1llqA1 MET 122 HB3 0.03 0.01 0.09 -0.04 2.03 2.12 1llqA1 MET 122 HG2 0.10 -0.16 -0.05 -0.04 2.63 2.47 1llqA1 MET 122 HG3 0.07 0.02 0.05 -0.04 2.56 2.66 1llqA1 MET 122 HE3 -0.07 0.02 -0.05 -0.04 2.10 1.97 1llqA1 PRO 123 HA 0.05 -0.02 0.43 -0.51 4.44 4.38 1llqA1 PRO 123 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 1llqA1 PRO 123 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1llqA1 PRO 123 HG2 0.02 0.10 -0.14 -0.04 2.03 1.97 1llqA1 PRO 123 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 1llqA1 PRO 123 HD2 0.03 0.04 -0.38 -0.04 3.68 3.32 1llqA1 PRO 123 HD3 0.02 0.14 0.05 -0.04 3.65 3.83 1llqA1 ILE 124 H 0.06 0.35 -0.65 -0.55 8.25 7.46 1llqA1 ILE 124 HA 0.08 0.02 0.60 -0.75 4.18 4.12 1llqA1 ILE 124 HB 0.06 0.15 0.16 -0.04 1.89 2.22 1llqA1 ILE 124 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.44 1llqA1 ILE 124 HG13 0.03 0.07 0.04 -0.04 1.21 1.31 1llqA1 ILE 124 HG23 0.12 0.00 -0.24 -0.04 0.93 0.78 1llqA1 ILE 124 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1llqA1 VAL 125 H 0.11 0.60 0.08 -0.55 8.24 8.48 1llqA1 VAL 125 HA 0.24 0.04 0.34 -0.75 4.13 4.00 1llqA1 VAL 125 HB 0.12 0.02 0.07 -0.04 2.12 2.29 1llqA1 VAL 125 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 1llqA1 VAL 125 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1llqA1 TYR 126 H 0.20 0.35 -0.45 -0.55 8.29 7.83 1llqA1 TYR 126 HA 0.09 0.14 0.68 -0.75 4.56 4.72 1llqA1 TYR 126 HB2 0.12 0.12 -0.25 -0.04 3.06 3.00 1llqA1 TYR 126 HB3 0.10 -0.17 0.15 -0.04 2.98 3.01 1llqA1 TYR 126 HD2 0.09 0.03 0.02 -0.04 7.15 7.24 1llqA1 TYR 126 HE2 0.02 0.02 0.04 -0.04 6.85 6.89 1llqA1 THR 127 H 0.32 0.11 0.06 -0.55 8.28 8.22 1llqA1 THR 127 HA -0.03 -0.06 0.37 -0.75 4.39 3.92 1llqA1 THR 127 HB 0.02 0.07 0.18 -0.04 4.32 4.55 1llqA1 THR 127 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1llqA1 PRO 128 HA -0.11 0.21 1.14 -0.51 4.44 5.17 1llqA1 PRO 128 HB2 -0.06 -0.00 0.06 -0.04 2.28 2.23 1llqA1 PRO 128 HB3 -0.06 -0.03 0.03 -0.04 2.02 1.92 1llqA1 PRO 128 HG2 -0.04 0.07 0.12 -0.04 2.03 2.14 1llqA1 PRO 128 HG3 -0.04 -0.01 0.09 -0.04 2.03 2.03 1llqA1 PRO 128 HD2 -0.01 0.59 0.40 -0.04 3.68 4.62 1llqA1 PRO 128 HD3 -0.02 -0.01 0.19 -0.04 3.65 3.77 1llqA1 THR 129 H -0.05 0.58 0.26 -0.55 8.28 8.53 1llqA1 THR 129 HA -0.09 -0.05 0.45 -0.75 4.39 3.95 1llqA1 THR 129 HB 0.02 0.38 0.21 -0.04 4.32 4.88 1llqA1 THR 129 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.02 1llqA1 VAL 130 H -0.12 0.56 -0.19 -0.55 8.24 7.94 1llqA1 VAL 130 HA -0.60 0.09 0.30 -0.75 4.13 3.17 1llqA1 VAL 130 HB 0.04 0.21 -0.04 -0.04 2.12 2.29 1llqA1 VAL 130 HG13 -0.30 -0.00 -0.24 -0.04 0.97 0.39 1llqA1 VAL 130 HG23 0.11 -0.00 -0.15 -0.04 0.95 0.86 1llqA1 GLY 131 H -0.19 0.25 -0.32 -0.55 8.43 7.62 1llqA1 GLY 131 HA2 -0.10 -0.01 0.35 -0.51 4.01 3.74 1llqA1 GLY 131 HA3 -0.11 0.10 0.17 -0.51 4.01 3.65 1llqA1 LEU 132 H -0.14 0.34 -0.29 -0.55 8.37 7.73 1llqA1 LEU 132 HA -0.10 0.03 0.39 -0.75 4.35 3.92 1llqA1 LEU 132 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 1llqA1 LEU 132 HB3 -0.12 0.13 0.12 -0.04 1.64 1.73 1llqA1 LEU 132 HG -0.13 -0.03 -0.09 -0.04 1.64 1.35 1llqA1 LEU 132 HD13 -0.09 -0.00 0.04 -0.04 0.93 0.84 1llqA1 LEU 132 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.75 1llqA1 ALA 133 H -0.23 0.53 -0.24 -0.55 8.40 7.92 1llqA1 ALA 133 HA 0.03 -0.03 0.44 -0.75 4.34 4.02 1llqA1 ALA 133 HB3 -0.37 0.05 0.08 -0.04 1.41 1.13 1llqA1 CYS 134 H -0.11 0.42 -0.10 -0.55 8.50 8.17 1llqA1 CYS 134 HA -0.02 0.11 0.37 -0.75 4.58 4.28 1llqA1 CYS 134 HB2 -0.01 0.00 0.09 -0.04 2.97 3.01 1llqA1 CYS 134 HB3 0.08 0.01 -0.10 -0.04 2.97 2.92 1llqA1 GLN 135 H -0.05 0.44 -0.26 -0.55 8.47 8.05 1llqA1 GLN 135 HA 0.02 -0.02 0.38 -0.75 4.36 3.99 1llqA1 GLN 135 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.12 1llqA1 GLN 135 HB3 -0.07 0.09 0.12 -0.04 2.02 2.12 1llqA1 GLN 135 HG2 -0.04 0.03 -0.22 -0.04 2.40 2.13 1llqA1 GLN 135 HG3 0.00 -0.07 0.01 -0.04 2.39 2.29 1llqA1 GLN 135 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1llqA1 GLN 135 HE22 -0.08 0.07 -0.05 -0.04 7.69 7.59 1llqA1 ASN 136 H -0.15 0.55 -0.06 -0.55 8.53 8.32 1llqA1 ASN 136 HA -0.16 0.11 0.75 -0.75 4.76 4.71 1llqA1 ASN 136 HB2 -0.40 0.06 0.12 -0.04 2.88 2.62 1llqA1 ASN 136 HB3 -0.39 -0.05 0.00 -0.04 2.79 2.31 1llqA1 ASN 136 HD21 -0.13 -0.05 -0.00 -0.04 7.03 6.81 1llqA1 ASN 136 HD22 -0.21 -0.05 -0.01 -0.04 7.74 7.43 1llqA1 PHE 137 H -0.08 0.60 0.05 -0.55 8.34 8.35 1llqA1 PHE 137 HA -0.14 0.07 0.59 -0.75 4.62 4.39 1llqA1 PHE 137 HB2 -0.15 0.16 -0.04 -0.04 3.15 3.07 1llqA1 PHE 137 HB3 -0.17 -0.01 -0.16 -0.04 3.06 2.68 1llqA1 PHE 137 HD2 -0.10 0.05 0.02 -0.04 7.28 7.22 1llqA1 PHE 137 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.25 1llqA1 PHE 137 HZ 0.00 -0.10 -0.18 -0.04 7.32 7.01 1llqA1 GLY 138 H -0.25 0.31 -0.23 -0.55 8.43 7.71 1llqA1 GLY 138 HA2 -1.41 0.00 0.27 -0.51 4.01 2.36 1llqA1 GLY 138 HA3 -0.35 0.03 0.53 -0.51 4.01 3.72 1llqA1 TYR 139 H 0.03 0.15 0.12 -0.55 8.29 8.03 1llqA1 TYR 139 HA -0.00 0.02 0.54 -0.75 4.56 4.36 1llqA1 TYR 139 HB2 0.11 -0.05 0.06 -0.04 3.06 3.14 1llqA1 TYR 139 HB3 -0.04 0.02 0.12 -0.04 2.98 3.04 1llqA1 TYR 139 HD2 0.01 -0.04 -0.09 -0.04 7.15 7.00 1llqA1 TYR 139 HE2 0.15 -0.03 -0.08 -0.04 6.85 6.85 1llqA1 ILE 140 H -0.37 0.14 0.10 -0.55 8.25 7.58 1llqA1 ILE 140 HA -0.49 0.14 0.76 -0.75 4.18 3.83 1llqA1 ILE 140 HB -0.18 -0.05 0.02 -0.04 1.89 1.64 1llqA1 ILE 140 HG12 -0.32 -0.01 -0.18 -0.04 1.49 0.95 1llqA1 ILE 140 HG13 -0.14 0.12 -0.41 -0.04 1.21 0.74 1llqA1 ILE 140 HG23 -0.24 0.03 -0.19 -0.04 0.93 0.49 1llqA1 ILE 140 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 1llqA1 TYR 141 H -0.54 0.12 0.10 -0.55 8.29 7.42 1llqA1 TYR 141 HA -0.29 0.05 0.41 -0.75 4.56 3.98 1llqA1 TYR 141 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.95 1llqA1 TYR 141 HB3 -0.07 0.02 0.00 -0.04 2.98 2.90 1llqA1 TYR 141 HD2 0.01 0.00 -0.01 -0.04 7.15 7.12 1llqA1 TYR 141 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 1llqA1 ARG 142 H 0.03 0.30 0.24 -0.55 8.46 8.48 1llqA1 ARG 142 HA -0.03 0.03 0.35 -0.75 4.34 3.94 1llqA1 ARG 142 HB2 -0.05 -0.04 0.11 -0.04 1.90 1.88 1llqA1 ARG 142 HB3 -0.08 0.15 -0.09 -0.04 1.80 1.73 1llqA1 ARG 142 HG2 -0.08 0.11 -0.24 -0.04 1.67 1.42 1llqA1 ARG 142 HG3 0.02 0.15 -0.24 -0.04 1.67 1.57 1llqA1 ARG 142 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1llqA1 ARG 142 HD3 -0.05 -0.01 -0.10 -0.04 3.22 3.02 1llqA1 LYS 143 H -0.03 0.12 0.13 -0.55 8.42 8.08 1llqA1 LYS 143 HA 0.00 0.10 0.54 -0.75 4.32 4.20 1llqA1 LYS 143 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1llqA1 LYS 143 HB3 -0.06 0.09 0.11 -0.04 1.79 1.88 1llqA1 LYS 143 HG2 -0.04 -0.01 0.06 -0.04 1.46 1.43 1llqA1 LYS 143 HG3 -0.05 -0.10 0.09 -0.04 1.46 1.35 1llqA1 LYS 143 HD2 -0.08 0.01 0.15 -0.04 1.69 1.74 1llqA1 LYS 143 HD3 -0.08 0.03 0.12 -0.04 1.68 1.71 1llqA1 LYS 143 HE2 -0.05 -0.12 0.06 -0.04 2.99 2.84 1llqA1 LYS 143 HE3 -0.06 -0.10 0.02 -0.04 2.99 2.81 1llqA1 PRO 144 HA 0.18 0.03 0.49 -0.51 4.44 4.62 1llqA1 PRO 144 HB2 0.14 0.04 0.28 -0.04 2.28 2.70 1llqA1 PRO 144 HB3 0.18 0.03 0.17 -0.04 2.02 2.36 1llqA1 PRO 144 HG2 0.04 0.04 0.15 -0.04 2.03 2.22 1llqA1 PRO 144 HG3 0.08 0.03 0.13 -0.04 2.03 2.23 1llqA1 PRO 144 HD2 -0.04 0.13 0.20 -0.04 3.68 3.93 1llqA1 PRO 144 HD3 0.00 0.08 0.28 -0.04 3.65 3.98 1llqA1 LYS 145 H 0.16 0.29 0.25 -0.55 8.42 8.56 1llqA1 LYS 145 HA 0.36 0.23 0.82 -0.75 4.32 4.98 1llqA1 LYS 145 HB2 0.12 -0.04 0.17 -0.04 1.87 2.08 1llqA1 LYS 145 HB3 0.08 0.01 -0.03 -0.04 1.79 1.81 1llqA1 LYS 145 HG2 0.05 0.29 0.05 -0.04 1.46 1.80 1llqA1 LYS 145 HG3 0.08 -0.06 -0.02 -0.04 1.46 1.42 1llqA1 LYS 145 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1llqA1 LYS 145 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.54 1llqA1 LYS 145 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1llqA1 LYS 145 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 1llqA1 GLY 146 H 0.35 0.21 -0.17 -0.55 8.43 8.28 1llqA1 GLY 146 HA2 -0.15 0.21 0.56 -0.51 4.01 4.11 1llqA1 GLY 146 HA3 -0.05 -0.05 0.27 -0.51 4.01 3.66 1llqA1 LEU 147 H -0.24 0.64 0.34 -0.55 8.37 8.56 1llqA1 LEU 147 HA 0.12 0.22 1.05 -0.75 4.35 4.98 1llqA1 LEU 147 HB2 -0.16 -0.03 0.07 -0.04 1.64 1.48 1llqA1 LEU 147 HB3 0.00 -0.03 -0.09 -0.04 1.64 1.48 1llqA1 LEU 147 HG -0.28 0.01 -0.21 -0.04 1.64 1.11 1llqA1 LEU 147 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.66 1llqA1 LEU 147 HD23 0.24 0.04 -0.07 -0.04 0.89 1.06 1llqA1 TYR 148 H 0.27 0.27 0.15 -0.55 8.29 8.44 1llqA1 TYR 148 HA -0.04 0.22 0.96 -0.75 4.56 4.95 1llqA1 TYR 148 HB2 0.00 0.03 0.17 -0.04 3.06 3.22 1llqA1 TYR 148 HB3 -0.02 -0.08 0.00 -0.04 2.98 2.84 1llqA1 TYR 148 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.04 1llqA1 TYR 148 HE2 0.07 0.09 -0.05 -0.04 6.85 6.92 1llqA1 ILE 149 H -0.02 0.60 0.25 -0.55 8.25 8.53 1llqA1 ILE 149 HA 0.05 0.17 0.85 -0.75 4.18 4.50 1llqA1 ILE 149 HB -0.06 -0.06 0.06 -0.04 1.89 1.78 1llqA1 ILE 149 HG12 0.06 0.09 -0.10 -0.04 1.49 1.50 1llqA1 ILE 149 HG13 0.02 -0.07 -0.44 -0.04 1.21 0.69 1llqA1 ILE 149 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 1llqA1 ILE 149 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 1llqA1 THR 150 H 0.03 0.21 0.11 -0.55 8.28 8.08 1llqA1 THR 150 HA 0.00 0.15 1.12 -0.75 4.39 4.91 1llqA1 THR 150 HB 0.02 0.08 0.25 -0.04 4.32 4.63 1llqA1 THR 150 HG23 0.02 0.04 -0.08 -0.04 1.22 1.15 1llqA1 ILE 151 H 0.04 0.51 0.29 -0.55 8.25 8.54 1llqA1 ILE 151 HA 0.02 0.08 0.33 -0.75 4.18 3.85 1llqA1 ILE 151 HB 0.08 -0.02 0.18 -0.04 1.89 2.09 1llqA1 ILE 151 HG12 0.07 -0.02 0.00 -0.04 1.49 1.50 1llqA1 ILE 151 HG13 0.05 0.03 0.12 -0.04 1.21 1.37 1llqA1 ILE 151 HG23 0.12 0.03 -0.10 -0.04 0.93 0.94 1llqA1 ILE 151 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.76 1llqA1 ASN 152 H 0.04 0.02 -0.55 -0.55 8.53 7.50 1llqA1 ASN 152 HA 0.03 0.19 0.77 -0.75 4.76 5.00 1llqA1 ASN 152 HB2 0.03 -0.00 -0.01 -0.04 2.88 2.86 1llqA1 ASN 152 HB3 0.03 0.07 0.13 -0.04 2.79 2.97 1llqA1 ASN 152 HD21 0.10 0.02 -0.05 -0.04 7.03 7.05 1llqA1 ASN 152 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1llqA1 ASP 153 H 0.03 0.60 -0.35 -0.55 8.40 8.12 1llqA1 ASP 153 HA 0.03 0.20 0.72 -0.75 4.63 4.82 1llqA1 ASP 153 HB2 0.04 0.04 0.12 -0.04 2.71 2.86 1llqA1 ASP 153 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 1llqA1 ASN 154 H 0.03 0.18 -0.44 -0.55 8.53 7.75 1llqA1 ASN 154 HA 0.03 0.09 0.50 -0.75 4.76 4.63 1llqA1 ASN 154 HB2 0.03 0.20 0.08 -0.04 2.88 3.15 1llqA1 ASN 154 HB3 0.03 -0.00 0.17 -0.04 2.79 2.94 1llqA1 ASN 154 HD21 0.03 0.01 0.05 -0.04 7.03 7.07 1llqA1 ASN 154 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 1llqA1 SER 155 H 0.04 0.49 0.23 -0.55 8.46 8.67 1llqA1 SER 155 HA 0.03 0.07 0.34 -0.75 4.49 4.17 1llqA1 SER 155 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 1llqA1 SER 155 HB3 0.02 0.29 -0.21 -0.04 3.93 3.99 1llqA1 VAL 156 H 0.02 0.20 0.14 -0.55 8.24 8.05 1llqA1 VAL 156 HA 0.02 0.16 0.47 -0.75 4.13 4.03 1llqA1 VAL 156 HB -0.02 -0.04 0.14 -0.04 2.12 2.16 1llqA1 VAL 156 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 1llqA1 VAL 156 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1llqA1 SER 157 H 0.00 0.07 -0.10 -0.55 8.46 7.89 1llqA1 SER 157 HA 0.02 0.16 0.40 -0.75 4.49 4.31 1llqA1 SER 157 HB2 0.01 -0.06 0.05 -0.04 3.95 3.90 1llqA1 SER 157 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 1llqA1 LYS 158 H 0.04 0.04 -0.28 -0.55 8.42 7.66 1llqA1 LYS 158 HA 0.05 0.10 0.38 -0.75 4.32 4.09 1llqA1 LYS 158 HB2 0.04 0.05 -0.13 -0.04 1.87 1.79 1llqA1 LYS 158 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 1llqA1 LYS 158 HG2 0.03 0.06 -0.02 -0.04 1.46 1.48 1llqA1 LYS 158 HG3 0.03 -0.09 -0.08 -0.04 1.46 1.27 1llqA1 LYS 158 HD2 0.03 -0.04 -0.36 -0.04 1.69 1.28 1llqA1 LYS 158 HD3 0.03 0.08 -0.07 -0.04 1.68 1.68 1llqA1 LYS 158 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1llqA1 LYS 158 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 1llqA1 ILE 159 H 0.06 0.38 -0.22 -0.55 8.25 7.92 1llqA1 ILE 159 HA 0.06 0.04 0.50 -0.75 4.18 4.02 1llqA1 ILE 159 HB 0.05 0.09 0.09 -0.04 1.89 2.07 1llqA1 ILE 159 HG12 0.09 -0.06 0.01 -0.04 1.49 1.49 1llqA1 ILE 159 HG13 0.06 0.14 0.16 -0.04 1.21 1.53 1llqA1 ILE 159 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1llqA1 ILE 159 HD13 0.13 -0.05 -0.16 -0.04 0.88 0.76 1llqA1 TYR 160 H 0.14 0.46 -0.12 -0.55 8.29 8.21 1llqA1 TYR 160 HA -0.09 0.07 0.37 -0.75 4.56 4.15 1llqA1 TYR 160 HB2 -0.06 0.09 0.13 -0.04 3.06 3.18 1llqA1 TYR 160 HB3 -0.03 0.03 0.17 -0.04 2.98 3.10 1llqA1 TYR 160 HD2 -0.08 -0.00 -0.10 -0.04 7.15 6.93 1llqA1 TYR 160 HE2 -0.08 0.05 -0.18 -0.04 6.85 6.60 1llqA1 GLN 161 H 0.13 0.60 -0.13 -0.55 8.47 8.53 1llqA1 GLN 161 HA 0.06 0.05 0.37 -0.75 4.36 4.10 1llqA1 GLN 161 HB2 0.06 0.07 0.11 -0.04 2.15 2.35 1llqA1 GLN 161 HB3 0.05 -0.02 -0.00 -0.04 2.02 2.01 1llqA1 GLN 161 HG2 0.10 0.13 0.04 -0.04 2.40 2.63 1llqA1 GLN 161 HG3 0.06 -0.07 -0.02 -0.04 2.39 2.32 1llqA1 GLN 161 HE21 0.12 0.02 -0.04 -0.04 6.97 7.03 1llqA1 GLN 161 HE22 0.09 -0.06 -0.03 -0.04 7.69 7.64 1llqA1 ILE 162 H 0.03 0.28 -0.35 -0.55 8.25 7.66 1llqA1 ILE 162 HA 0.05 0.03 0.46 -0.75 4.18 3.97 1llqA1 ILE 162 HB 0.04 0.08 0.20 -0.04 1.89 2.17 1llqA1 ILE 162 HG12 0.06 -0.02 0.07 -0.04 1.49 1.55 1llqA1 ILE 162 HG13 0.05 0.19 0.13 -0.04 1.21 1.54 1llqA1 ILE 162 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 1llqA1 ILE 162 HD13 0.05 -0.02 0.07 -0.04 0.88 0.94 1llqA1 LEU 163 H -0.05 0.62 -0.04 -0.55 8.37 8.35 1llqA1 LEU 163 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1llqA1 LEU 163 HB2 -0.33 0.12 0.11 -0.04 1.64 1.50 1llqA1 LEU 163 HB3 -0.16 0.02 0.03 -0.04 1.64 1.49 1llqA1 LEU 163 HG -0.08 0.20 0.03 -0.04 1.64 1.75 1llqA1 LEU 163 HD13 -0.25 -0.02 -0.19 -0.04 0.93 0.43 1llqA1 LEU 163 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.72 1llqA1 SER 164 H -0.12 0.40 -0.38 -0.55 8.46 7.81 1llqA1 SER 164 HA -0.07 0.08 0.37 -0.75 4.49 4.11 1llqA1 SER 164 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 1llqA1 SER 164 HB3 -0.02 -0.08 0.06 -0.04 3.93 3.85 1llqA1 ASN 165 H 0.06 0.37 -0.52 -0.55 8.53 7.90 1llqA1 ASN 165 HA 0.07 0.05 0.57 -0.75 4.76 4.70 1llqA1 ASN 165 HB2 0.11 0.13 0.11 -0.04 2.88 3.20 1llqA1 ASN 165 HB3 0.10 -0.11 0.12 -0.04 2.79 2.86 1llqA1 ASN 165 HD21 0.05 -0.11 -0.03 -0.04 7.03 6.90 1llqA1 ASN 165 HD22 0.07 -0.05 0.05 -0.04 7.74 7.77 1llqA1 TRP 166 H 0.24 0.45 -0.38 -0.55 7.97 7.74 1llqA1 TRP 166 HA -0.17 -0.04 0.57 -0.75 4.62 4.23 1llqA1 TRP 166 HB2 -0.06 -0.08 0.11 -0.04 3.23 3.15 1llqA1 TRP 166 HB3 -0.03 0.25 0.17 -0.04 3.23 3.58 1llqA1 TRP 166 HD1 -0.11 0.30 -0.03 -0.04 7.22 7.35 1llqA1 TRP 166 HE1 -0.14 0.11 -0.08 -0.04 10.20 10.05 1llqA1 TRP 166 HE3 -0.11 -0.00 -0.07 -0.04 7.59 7.37 1llqA1 TRP 166 HZ2 -0.04 0.17 0.07 -0.04 7.44 7.60 1llqA1 TRP 166 HZ3 0.04 -0.06 -0.25 -0.04 7.13 6.82 1llqA1 TRP 166 HH2 0.04 0.02 -0.20 -0.04 7.19 7.01 1llqA1 HIS 167 H -1.47 0.10 0.17 -0.55 8.41 6.66 1llqA1 HIS 167 HA -0.14 0.12 0.34 -0.75 4.63 4.20 1llqA1 HIS 167 HB2 -0.27 -0.04 0.06 -0.04 3.26 2.97 1llqA1 HIS 167 HB3 -0.24 -0.00 0.13 -0.04 3.20 3.05 1llqA1 HIS 167 HD2 -0.60 -0.02 -0.06 -0.04 6.97 6.25 1llqA1 HIS 167 HE1 -0.66 0.22 0.14 -0.04 7.75 7.41 1llqA1 GLU 168 H -0.61 0.12 -0.34 -0.55 8.60 7.22 1llqA1 GLU 168 HA 0.02 0.13 0.98 -0.75 4.29 4.67 1llqA1 GLU 168 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 1llqA1 GLU 168 HB3 0.22 0.04 -0.02 -0.04 1.99 2.19 1llqA1 GLU 168 HG2 0.17 0.52 -0.04 -0.04 2.34 2.95 1llqA1 GLU 168 HG3 0.15 -0.15 -0.39 -0.04 2.34 1.91 1llqA1 GLU 169 H 0.11 0.08 0.13 -0.55 8.60 8.37 1llqA1 GLU 169 HA 0.26 0.25 0.77 -0.75 4.29 4.82 1llqA1 GLU 169 HB2 0.10 -0.02 0.05 -0.04 2.09 2.18 1llqA1 GLU 169 HB3 0.11 -0.00 -0.02 -0.04 1.99 2.03 1llqA1 GLU 169 HG2 0.08 -0.05 0.01 -0.04 2.34 2.34 1llqA1 GLU 169 HG3 0.13 0.05 0.10 -0.04 2.34 2.57 1llqA1 ASP 170 H 0.14 -0.01 -0.05 -0.55 8.40 7.92 1llqA1 ASP 170 HA 0.09 0.26 0.70 -0.75 4.63 4.92 1llqA1 ASP 170 HB2 0.14 -0.04 0.03 -0.04 2.71 2.80 1llqA1 ASP 170 HB3 0.23 -0.03 0.10 -0.04 2.70 2.96 1llqA1 VAL 171 H -0.24 0.31 -0.39 -0.55 8.24 7.37 1llqA1 VAL 171 HA -0.07 0.13 0.56 -0.75 4.13 3.99 1llqA1 VAL 171 HB -2.09 0.01 0.00 -0.04 2.12 0.00 1llqA1 VAL 171 HG13 -0.45 -0.01 -0.26 -0.04 0.97 0.21 1llqA1 VAL 171 HG23 -0.28 0.02 -0.24 -0.04 0.95 0.40 1llqA1 ARG 172 H -0.02 0.40 0.35 -0.55 8.46 8.64 1llqA1 ARG 172 HA -0.16 0.20 0.85 -0.75 4.34 4.48 1llqA1 ARG 172 HB2 -0.43 -0.04 0.03 -0.04 1.90 1.41 1llqA1 ARG 172 HB3 -0.36 -0.02 0.11 -0.04 1.80 1.49 1llqA1 ARG 172 HG2 -0.34 0.09 -0.18 -0.04 1.67 1.19 1llqA1 ARG 172 HG3 -0.59 0.07 -0.34 -0.04 1.67 0.78 1llqA1 ARG 172 HD2 -1.74 -0.06 -0.06 -0.04 3.22 1.32 1llqA1 ARG 172 HD3 -0.63 0.04 -0.05 -0.04 3.22 2.54 1llqA1 ALA 173 H -0.04 0.46 0.22 -0.55 8.40 8.50 1llqA1 ALA 173 HA 0.04 0.25 0.87 -0.75 4.34 4.73 1llqA1 ALA 173 HB3 0.18 -0.01 -0.10 -0.04 1.41 1.44 1llqA1 ILE 174 H -0.03 0.99 0.36 -0.55 8.25 9.02 1llqA1 ILE 174 HA -0.16 0.26 1.07 -0.75 4.18 4.60 1llqA1 ILE 174 HB -0.06 -0.02 0.07 -0.04 1.89 1.84 1llqA1 ILE 174 HG12 -0.21 0.07 -0.13 -0.04 1.49 1.18 1llqA1 ILE 174 HG13 -0.14 -0.02 -0.40 -0.04 1.21 0.61 1llqA1 ILE 174 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1llqA1 ILE 174 HD13 -0.08 0.00 -0.16 -0.04 0.88 0.59 1llqA1 VAL 175 H -0.19 0.51 0.26 -0.55 8.24 8.28 1llqA1 VAL 175 HA -0.14 0.22 1.05 -0.75 4.13 4.51 1llqA1 VAL 175 HB -0.23 0.02 0.21 -0.04 2.12 2.08 1llqA1 VAL 175 HG13 -0.16 -0.03 -0.11 -0.04 0.97 0.63 1llqA1 VAL 175 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.29 1llqA1 VAL 176 H -0.14 0.61 0.29 -0.55 8.24 8.45 1llqA1 VAL 176 HA -0.18 0.39 1.13 -0.75 4.13 4.71 1llqA1 VAL 176 HB -0.18 0.09 -0.15 -0.04 2.12 1.85 1llqA1 VAL 176 HG13 -0.66 -0.01 -0.18 -0.04 0.97 0.07 1llqA1 VAL 176 HG23 -0.51 -0.02 -0.16 -0.04 0.95 0.22 1llqA1 THR 177 H -0.22 0.47 0.30 -0.55 8.28 8.28 1llqA1 THR 177 HA -0.19 0.09 0.71 -0.75 4.39 4.24 1llqA1 THR 177 HB -0.07 0.07 -0.13 -0.04 4.32 4.14 1llqA1 THR 177 HG23 -0.14 0.07 -0.07 -0.04 1.22 1.04 1llqA1 ASP 178 H -1.17 0.12 0.18 -0.55 8.40 6.98 1llqA1 ASP 178 HA -0.27 0.41 1.09 -0.75 4.63 5.11 1llqA1 ASP 178 HB2 -0.09 0.06 0.22 -0.04 2.71 2.85 1llqA1 ASP 178 HB3 -0.27 0.04 0.06 -0.04 2.70 2.50 1llqA1 GLY 179 H -0.32 0.07 -0.09 -0.55 8.43 7.55 1llqA1 GLY 179 HA2 -0.11 0.06 0.27 -0.51 4.01 3.72 1llqA1 GLY 179 HA3 -0.08 0.21 0.32 -0.51 4.01 3.95 1llqA1 GLU 180 H -0.20 0.03 -0.23 -0.55 8.60 7.65 1llqA1 GLU 180 HA -0.06 0.06 0.66 -0.75 4.29 4.20 1llqA1 GLU 180 HB2 -0.07 0.12 0.09 -0.04 2.09 2.19 1llqA1 GLU 180 HB3 -0.09 -0.13 0.12 -0.04 1.99 1.84 1llqA1 GLU 180 HG2 -0.02 -0.08 -0.12 -0.04 2.34 2.08 1llqA1 GLU 180 HG3 -0.03 -0.01 0.13 -0.04 2.34 2.39 1llqA1 ARG 181 H -0.07 0.39 -0.17 -0.55 8.46 8.06 1llqA1 ARG 181 HA -0.02 0.14 0.69 -0.75 4.34 4.40 1llqA1 ARG 181 HB2 0.01 -0.14 -0.43 -0.04 1.90 1.30 1llqA1 ARG 181 HB3 0.03 0.09 -0.37 -0.04 1.80 1.51 1llqA1 ARG 181 HG2 0.01 0.03 -0.10 -0.04 1.67 1.57 1llqA1 ARG 181 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1llqA1 ARG 181 HD2 0.03 -0.00 0.03 -0.04 3.22 3.23 1llqA1 ARG 181 HD3 0.05 -0.04 0.07 -0.04 3.22 3.26 1llqA1 ILE 182 H -0.03 0.40 -0.24 -0.55 8.25 7.83 1llqA1 ILE 182 HA -0.02 -0.01 0.46 -0.75 4.18 3.85 1llqA1 ILE 182 HB -0.02 0.15 0.06 -0.04 1.89 2.03 1llqA1 ILE 182 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.40 1llqA1 ILE 182 HG13 -0.03 -0.07 -0.01 -0.04 1.21 1.06 1llqA1 ILE 182 HG23 -0.05 0.04 -0.15 -0.04 0.93 0.73 1llqA1 ILE 182 HD13 0.01 0.03 -0.01 -0.04 0.88 0.86 1llqA1 LEU 183 H -0.02 0.08 0.21 -0.55 8.37 8.10 1llqA1 LEU 183 HA -0.01 -0.08 0.36 -0.75 4.35 3.86 1llqA1 LEU 183 HB2 -0.01 -0.07 0.19 -0.04 1.64 1.71 1llqA1 LEU 183 HB3 -0.08 0.08 0.18 -0.04 1.64 1.78 1llqA1 LEU 183 HG -0.03 0.09 -0.21 -0.04 1.64 1.44 1llqA1 LEU 183 HD13 0.01 -0.04 0.03 -0.04 0.93 0.90 1llqA1 LEU 183 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1llqA1 GLY 184 H -0.01 -0.00 0.19 -0.55 8.43 8.05 1llqA1 GLY 184 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1llqA1 GLY 184 HA3 -0.03 0.14 0.55 -0.51 4.01 4.17 1llqA1 LEU 185 H -0.02 -0.01 0.12 -0.55 8.37 7.91 1llqA1 LEU 185 HA -0.03 0.13 0.60 -0.75 4.35 4.30 1llqA1 LEU 185 HB2 -0.03 -0.02 -0.19 -0.04 1.64 1.36 1llqA1 LEU 185 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.49 1llqA1 LEU 185 HG -0.05 0.09 -0.68 -0.04 1.64 0.97 1llqA1 LEU 185 HD13 -0.06 -0.05 -0.34 -0.04 0.93 0.44 1llqA1 LEU 185 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 1llqA1 GLY 186 H -0.02 0.13 0.14 -0.55 8.43 8.13 1llqA1 GLY 186 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 1llqA1 GLY 186 HA3 -0.02 0.16 0.63 -0.51 4.01 4.27 1llqA1 ASP 187 H -0.03 0.07 0.23 -0.55 8.40 8.12 1llqA1 ASP 187 HA -0.03 0.06 0.57 -0.75 4.63 4.46 1llqA1 ASP 187 HB2 -0.03 0.07 0.30 -0.04 2.71 3.00 1llqA1 ASP 187 HB3 -0.04 -0.02 0.27 -0.04 2.70 2.86 1llqA1 LEU 188 H -0.02 0.43 0.41 -0.55 8.37 8.65 1llqA1 LEU 188 HA 0.01 0.22 0.94 -0.75 4.35 4.76 1llqA1 LEU 188 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 1llqA1 LEU 188 HB3 0.14 -0.01 0.01 -0.04 1.64 1.74 1llqA1 LEU 188 HG 0.01 0.15 -0.28 -0.04 1.64 1.48 1llqA1 LEU 188 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1llqA1 LEU 188 HD23 0.04 0.05 -0.11 -0.04 0.89 0.83 1llqA1 GLY 189 H -0.02 0.11 0.12 -0.55 8.43 8.10 1llqA1 GLY 189 HA2 0.01 0.15 0.35 -0.51 4.01 4.01 1llqA1 GLY 189 HA3 0.06 0.00 0.34 -0.51 4.01 3.91 1llqA1 ALA 190 H 0.18 0.12 0.14 -0.55 8.40 8.30 1llqA1 ALA 190 HA 0.11 0.07 0.29 -0.75 4.34 4.05 1llqA1 ALA 190 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1llqA1 TYR 191 H 0.17 0.33 -0.48 -0.55 8.29 7.75 1llqA1 TYR 191 HA 0.15 0.14 0.46 -0.75 4.56 4.55 1llqA1 TYR 191 HB2 0.11 0.21 0.04 -0.04 3.06 3.38 1llqA1 TYR 191 HB3 0.09 0.06 0.02 -0.04 2.98 3.10 1llqA1 TYR 191 HD2 0.13 0.02 -0.10 -0.04 7.15 7.16 1llqA1 TYR 191 HE2 0.14 0.02 -0.05 -0.04 6.85 6.93 1llqA1 GLY 192 H 0.12 0.58 -0.37 -0.55 8.43 8.21 1llqA1 GLY 192 HA2 0.05 0.07 0.37 -0.51 4.01 3.99 1llqA1 GLY 192 HA3 0.02 -0.05 0.25 -0.51 4.01 3.72 1llqA1 ILE 193 H 0.07 0.33 -0.57 -0.55 8.25 7.53 1llqA1 ILE 193 HA -0.12 0.02 0.17 -0.75 4.18 3.48 1llqA1 ILE 193 HB -0.17 0.05 -0.02 -0.04 1.89 1.71 1llqA1 ILE 193 HG12 -0.13 0.06 -0.17 -0.04 1.49 1.22 1llqA1 ILE 193 HG13 -0.09 -0.02 -0.14 -0.04 1.21 0.91 1llqA1 ILE 193 HG23 0.14 0.03 -0.16 -0.04 0.93 0.90 1llqA1 ILE 193 HD13 -0.52 -0.02 -0.22 -0.04 0.88 0.09 1llqA1 GLY 194 H 0.05 0.20 -0.54 -0.55 8.43 7.59 1llqA1 GLY 194 HA2 0.09 0.11 0.32 -0.51 4.01 4.02 1llqA1 GLY 194 HA3 0.09 0.08 0.21 -0.51 4.01 3.88 1llqA1 ILE 195 H 0.03 0.56 -0.22 -0.55 8.25 8.07 1llqA1 ILE 195 HA 0.19 0.02 0.37 -0.75 4.18 4.01 1llqA1 ILE 195 HB 0.01 0.16 0.07 -0.04 1.89 2.09 1llqA1 ILE 195 HG12 0.00 0.12 0.05 -0.04 1.49 1.62 1llqA1 ILE 195 HG13 -0.01 -0.15 0.01 -0.04 1.21 1.02 1llqA1 ILE 195 HG23 0.11 -0.04 -0.18 -0.04 0.93 0.78 1llqA1 ILE 195 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.63 1llqA1 PRO 196 HA -0.09 -0.04 0.39 -0.51 4.44 4.19 1llqA1 PRO 196 HB2 -0.12 0.09 0.06 -0.04 2.28 2.27 1llqA1 PRO 196 HB3 -0.14 0.24 0.19 -0.04 2.02 2.27 1llqA1 PRO 196 HG2 -0.13 0.17 -0.02 -0.04 2.03 2.01 1llqA1 PRO 196 HG3 -0.09 -0.11 -0.10 -0.04 2.03 1.68 1llqA1 PRO 196 HD2 -0.05 0.37 -0.11 -0.04 3.68 3.86 1llqA1 PRO 196 HD3 -0.03 0.02 0.05 -0.04 3.65 3.65 1llqA1 VAL 197 H -0.01 0.35 -0.33 -0.55 8.24 7.71 1llqA1 VAL 197 HA -0.02 0.10 0.34 -0.75 4.13 3.80 1llqA1 VAL 197 HB 0.06 0.03 0.11 -0.04 2.12 2.27 1llqA1 VAL 197 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1llqA1 VAL 197 HG23 0.01 0.07 -0.02 -0.04 0.95 0.96 1llqA1 GLY 198 H 0.14 0.60 -0.12 -0.55 8.43 8.51 1llqA1 GLY 198 HA2 0.18 0.07 0.38 -0.51 4.01 4.13 1llqA1 GLY 198 HA3 0.36 0.07 0.35 -0.51 4.01 4.28 1llqA1 LYS 199 H -0.10 0.63 -0.09 -0.55 8.42 8.31 1llqA1 LYS 199 HA -0.69 -0.07 0.35 -0.75 4.32 3.15 1llqA1 LYS 199 HB2 -0.29 0.03 0.09 -0.04 1.87 1.66 1llqA1 LYS 199 HB3 -0.28 0.11 0.10 -0.04 1.79 1.67 1llqA1 LYS 199 HG2 -0.30 -0.02 -0.08 -0.04 1.46 1.02 1llqA1 LYS 199 HG3 -0.36 0.01 -0.14 -0.04 1.46 0.94 1llqA1 LYS 199 HD2 -0.80 0.00 -0.02 -0.04 1.69 0.84 1llqA1 LYS 199 HD3 -0.32 -0.04 -0.03 -0.04 1.68 1.26 1llqA1 LYS 199 HE2 -0.39 -0.03 -0.06 -0.04 2.99 2.47 1llqA1 LYS 199 HE3 -1.62 0.04 -0.09 -0.04 2.99 1.28 1llqA1 LEU 200 H -0.21 0.67 -0.10 -0.55 8.37 8.19 1llqA1 LEU 200 HA -0.49 -0.06 0.31 -0.75 4.35 3.36 1llqA1 LEU 200 HB2 -0.13 0.22 0.11 -0.04 1.64 1.81 1llqA1 LEU 200 HB3 -0.07 0.05 -0.11 -0.04 1.64 1.47 1llqA1 LEU 200 HG -0.16 0.02 -0.13 -0.04 1.64 1.33 1llqA1 LEU 200 HD13 -0.63 -0.02 -0.13 -0.04 0.93 0.10 1llqA1 LEU 200 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.47 1llqA1 ALA 201 H 0.04 0.51 -0.36 -0.55 8.40 8.05 1llqA1 ALA 201 HA 0.35 0.03 0.39 -0.75 4.34 4.35 1llqA1 ALA 201 HB3 0.25 0.06 0.09 -0.04 1.41 1.77 1llqA1 LEU 202 H 0.11 0.51 -0.24 -0.55 8.37 8.20 1llqA1 LEU 202 HA 0.18 0.00 0.51 -0.75 4.35 4.29 1llqA1 LEU 202 HB2 0.27 0.14 0.12 -0.04 1.64 2.14 1llqA1 LEU 202 HB3 0.26 -0.09 0.01 -0.04 1.64 1.78 1llqA1 LEU 202 HG 0.05 0.23 -0.02 -0.04 1.64 1.87 1llqA1 LEU 202 HD13 0.14 -0.06 -0.02 -0.04 0.93 0.94 1llqA1 LEU 202 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 1llqA1 TYR 203 H 0.40 0.46 -0.10 -0.55 8.29 8.50 1llqA1 TYR 203 HA 0.19 -0.06 0.33 -0.75 4.56 4.27 1llqA1 TYR 203 HB2 0.06 0.28 0.16 -0.04 3.06 3.52 1llqA1 TYR 203 HB3 0.08 0.02 -0.12 -0.04 2.98 2.91 1llqA1 TYR 203 HD2 0.14 0.05 -0.12 -0.04 7.15 7.18 1llqA1 TYR 203 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.55 1llqA1 VAL 204 H 0.13 0.46 -0.34 -0.55 8.24 7.95 1llqA1 VAL 204 HA -0.11 0.11 0.47 -0.75 4.13 3.85 1llqA1 VAL 204 HB -0.37 0.07 0.12 -0.04 2.12 1.89 1llqA1 VAL 204 HG13 -1.27 0.02 -0.17 -0.04 0.97 -0.49 1llqA1 VAL 204 HG23 -0.24 0.08 -0.11 -0.04 0.95 0.63 1llqA1 ALA 205 H 0.15 0.60 0.08 -0.55 8.40 8.68 1llqA1 ALA 205 HA 0.13 0.06 0.42 -0.75 4.34 4.20 1llqA1 ALA 205 HB3 0.21 -0.03 0.04 -0.04 1.41 1.59 1llqA1 LEU 206 H 0.08 0.69 -0.07 -0.55 8.37 8.53 1llqA1 LEU 206 HA -0.00 0.14 0.77 -0.75 4.35 4.50 1llqA1 LEU 206 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 1llqA1 LEU 206 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.47 1llqA1 LEU 206 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 1llqA1 LEU 206 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.77 1llqA1 LEU 206 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1llqA1 GLY 207 H 0.04 0.34 -0.10 -0.55 8.43 8.16 1llqA1 GLY 207 HA2 -0.02 0.05 0.64 -0.51 4.01 4.17 1llqA1 GLY 207 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 1llqA1 GLY 208 H 0.01 0.33 0.03 -0.55 8.43 8.25 1llqA1 GLY 208 HA2 0.03 0.10 0.33 -0.51 4.01 3.95 1llqA1 GLY 208 HA3 0.01 0.12 0.67 -0.51 4.01 4.31 1llqA1 VAL 209 H 0.03 0.23 -0.09 -0.55 8.24 7.86 1llqA1 VAL 209 HA 0.13 0.10 0.37 -0.75 4.13 3.98 1llqA1 VAL 209 HB 0.14 -0.12 -0.41 -0.04 2.12 1.70 1llqA1 VAL 209 HG13 0.35 0.04 -0.25 -0.04 0.97 1.07 1llqA1 VAL 209 HG23 0.13 -0.00 -0.14 -0.04 0.95 0.90 1llqA1 GLN 210 H -0.44 0.16 0.11 -0.55 8.47 7.75 1llqA1 GLN 210 HA -0.51 0.13 0.44 -0.75 4.36 3.67 1llqA1 GLN 210 HB2 -3.16 -0.01 0.15 -0.04 2.15 -0.91 1llqA1 GLN 210 HB3 -1.24 -0.12 0.02 -0.04 2.02 0.63 1llqA1 GLN 210 HG2 -0.96 0.17 0.08 -0.04 2.40 1.64 1llqA1 GLN 210 HG3 -1.27 0.03 0.05 -0.04 2.39 1.15 1llqA1 GLN 210 HE21 -0.06 -0.10 -0.10 -0.04 6.97 6.67 1llqA1 GLN 210 HE22 -0.19 0.51 -0.16 -0.04 7.69 7.80 1llqA1 PRO 211 HA -0.18 0.07 0.40 -0.51 4.44 4.21 1llqA1 PRO 211 HB2 -0.13 0.04 -0.02 -0.04 2.28 2.12 1llqA1 PRO 211 HB3 -0.36 0.02 0.08 -0.04 2.02 1.72 1llqA1 PRO 211 HG2 -0.31 -0.00 0.10 -0.04 2.03 1.77 1llqA1 PRO 211 HG3 -0.88 0.05 0.04 -0.04 2.03 1.20 1llqA1 PRO 211 HD2 -0.65 0.10 0.24 -0.04 3.68 3.33 1llqA1 PRO 211 HD3 -1.20 0.22 0.18 -0.04 3.65 2.81 1llqA1 LYS 212 H -0.27 0.13 -0.21 -0.55 8.42 7.52 1llqA1 LYS 212 HA 0.04 0.08 0.34 -0.75 4.32 4.02 1llqA1 LYS 212 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 1llqA1 LYS 212 HB3 -0.07 -0.02 0.07 -0.04 1.79 1.72 1llqA1 LYS 212 HG2 -0.48 -0.08 -0.05 -0.04 1.46 0.80 1llqA1 LYS 212 HG3 0.00 0.13 -0.31 -0.04 1.46 1.25 1llqA1 LYS 212 HD2 0.08 -0.04 -0.03 -0.04 1.69 1.66 1llqA1 LYS 212 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1llqA1 LYS 212 HE2 -0.23 0.01 -0.01 -0.04 2.99 2.72 1llqA1 LYS 212 HE3 0.28 0.04 -0.04 -0.04 2.99 3.23 1llqA1 TRP 213 H -0.10 0.32 -0.52 -0.55 7.97 7.12 1llqA1 TRP 213 HA -0.03 0.35 0.65 -0.75 4.62 4.84 1llqA1 TRP 213 HB2 -0.01 0.13 0.02 -0.04 3.23 3.33 1llqA1 TRP 213 HB3 -0.02 -0.22 0.14 -0.04 3.23 3.09 1llqA1 TRP 213 HD1 -0.00 0.27 -0.10 -0.04 7.22 7.35 1llqA1 TRP 213 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.14 1llqA1 TRP 213 HE3 0.00 -0.04 -0.00 -0.04 7.59 7.51 1llqA1 TRP 213 HZ2 -0.01 0.04 0.00 -0.04 7.44 7.43 1llqA1 TRP 213 HZ3 -0.03 -0.00 -0.00 -0.04 7.13 7.05 1llqA1 TRP 213 HH2 -0.06 0.08 0.00 -0.04 7.19 7.17 1llqA1 CYS 214 H 0.11 0.49 -0.33 -0.55 8.50 8.22 1llqA1 CYS 214 HA 0.01 0.30 0.93 -0.75 4.58 5.06 1llqA1 CYS 214 HB2 0.04 0.10 0.09 -0.04 2.97 3.16 1llqA1 CYS 214 HB3 -0.06 -0.12 -0.04 -0.04 2.97 2.71 1llqA1 LEU 215 H -0.17 0.45 0.32 -0.55 8.37 8.42 1llqA1 LEU 215 HA -0.42 0.26 0.87 -0.75 4.35 4.30 1llqA1 LEU 215 HB2 -0.65 0.11 -0.17 -0.04 1.64 0.88 1llqA1 LEU 215 HB3 -0.39 -0.03 0.05 -0.04 1.64 1.23 1llqA1 LEU 215 HG -0.52 -0.13 -0.37 -0.04 1.64 0.58 1llqA1 LEU 215 HD13 -2.08 0.02 -0.05 -0.04 0.93 -1.22 1llqA1 LEU 215 HD23 -0.44 -0.00 -0.10 -0.04 0.89 0.30 1llqA1 PRO 216 HA -0.20 0.09 0.73 -0.51 4.44 4.56 1llqA1 PRO 216 HB2 -0.13 -0.02 0.16 -0.04 2.28 2.25 1llqA1 PRO 216 HB3 -0.11 -0.16 -0.13 -0.04 2.02 1.58 1llqA1 PRO 216 HG2 -0.00 0.21 0.12 -0.04 2.03 2.31 1llqA1 PRO 216 HG3 -0.09 -0.01 -0.12 -0.04 2.03 1.77 1llqA1 PRO 216 HD2 -0.21 0.19 0.25 -0.04 3.68 3.87 1llqA1 PRO 216 HD3 -0.08 0.22 -0.02 -0.04 3.65 3.72 1llqA1 VAL 217 H -0.19 0.53 0.43 -0.55 8.24 8.47 1llqA1 VAL 217 HA -0.23 0.26 1.12 -0.75 4.13 4.53 1llqA1 VAL 217 HB -0.13 -0.07 0.01 -0.04 2.12 1.89 1llqA1 VAL 217 HG13 -0.17 -0.04 -0.22 -0.04 0.97 0.50 1llqA1 VAL 217 HG23 -0.09 0.04 -0.26 -0.04 0.95 0.59 1llqA1 LEU 218 H -0.24 0.72 0.35 -0.55 8.37 8.65 1llqA1 LEU 218 HA -0.22 0.17 1.04 -0.75 4.35 4.58 1llqA1 LEU 218 HB2 -0.26 0.02 -0.15 -0.04 1.64 1.20 1llqA1 LEU 218 HB3 -0.40 0.03 0.08 -0.04 1.64 1.30 1llqA1 LEU 218 HG -0.15 0.04 -0.14 -0.04 1.64 1.35 1llqA1 LEU 218 HD13 -0.06 0.05 -0.30 -0.04 0.93 0.58 1llqA1 LEU 218 HD23 -0.02 -0.03 -0.56 -0.04 0.89 0.24 1llqA1 LEU 219 H -0.24 0.57 0.32 -0.55 8.37 8.48 1llqA1 LEU 219 HA -0.15 0.42 0.90 -0.75 4.35 4.76 1llqA1 LEU 219 HB2 -0.22 -0.12 0.10 -0.04 1.64 1.36 1llqA1 LEU 219 HB3 -0.18 -0.04 -0.05 -0.04 1.64 1.34 1llqA1 LEU 219 HG -0.53 -0.01 -0.15 -0.04 1.64 0.91 1llqA1 LEU 219 HD13 -0.40 -0.02 -0.15 -0.04 0.93 0.31 1llqA1 LEU 219 HD23 -0.45 0.04 -0.11 -0.04 0.89 0.32 1llqA1 ASP 220 H -0.03 0.54 0.23 -0.55 8.40 8.60 1llqA1 ASP 220 HA -0.01 0.18 0.96 -0.75 4.63 5.01 1llqA1 ASP 220 HB2 0.05 0.12 -0.07 -0.04 2.71 2.76 1llqA1 ASP 220 HB3 0.02 -0.02 0.15 -0.04 2.70 2.80 1llqA1 VAL 221 H 0.04 0.33 0.17 -0.55 8.24 8.24 1llqA1 VAL 221 HA 0.11 0.09 0.92 -0.75 4.13 4.49 1llqA1 VAL 221 HB 0.19 -0.05 0.24 -0.04 2.12 2.47 1llqA1 VAL 221 HG13 0.07 0.01 -0.17 -0.04 0.97 0.84 1llqA1 VAL 221 HG23 0.19 0.01 0.01 -0.04 0.95 1.13 1llqA1 GLY 222 H 0.02 -0.01 -0.07 -0.55 8.43 7.82 1llqA1 GLY 222 HA2 -0.16 0.13 0.27 -0.51 4.01 3.73 1llqA1 GLY 222 HA3 0.12 0.39 0.60 -0.51 4.01 4.61 1llqA1 THR 223 H 0.01 0.83 0.25 -0.55 8.28 8.82 1llqA1 THR 223 HA -0.02 0.06 0.72 -0.75 4.39 4.40 1llqA1 THR 223 HB -0.04 0.00 -0.13 -0.04 4.32 4.11 1llqA1 THR 223 HG23 -0.26 0.06 -0.13 -0.04 1.22 0.85 1llqA1 ASN 224 H -0.04 0.13 0.18 -0.55 8.53 8.25 1llqA1 ASN 224 HA -0.03 0.24 0.85 -0.75 4.76 5.07 1llqA1 ASN 224 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.92 1llqA1 ASN 224 HB3 -0.03 0.07 0.19 -0.04 2.79 2.97 1llqA1 ASN 224 HD21 0.00 0.10 0.02 -0.04 7.03 7.11 1llqA1 ASN 224 HD22 -0.00 0.15 0.03 -0.04 7.74 7.88 1llqA1 ASN 225 H -0.09 0.01 -0.06 -0.55 8.53 7.83 1llqA1 ASN 225 HA -0.06 0.10 0.63 -0.75 4.76 4.68 1llqA1 ASN 225 HB2 -0.08 0.19 0.21 -0.04 2.88 3.16 1llqA1 ASN 225 HB3 -0.16 -0.07 0.16 -0.04 2.79 2.68 1llqA1 ASN 225 HD21 -0.03 0.02 0.06 -0.04 7.03 7.03 1llqA1 ASN 225 HD22 -0.04 0.47 0.16 -0.04 7.74 8.29 1llqA1 MET 226 H -0.05 0.26 0.23 -0.55 8.47 8.36 1llqA1 MET 226 HA -0.06 0.08 0.26 -0.75 4.52 4.04 1llqA1 MET 226 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.18 1llqA1 MET 226 HB3 -0.03 0.06 -0.02 -0.04 2.03 1.99 1llqA1 MET 226 HG2 -0.03 0.07 0.08 -0.04 2.63 2.71 1llqA1 MET 226 HG3 -0.02 0.02 0.04 -0.04 2.56 2.56 1llqA1 MET 226 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.04 1llqA1 ASP 227 H -0.06 0.04 -0.26 -0.55 8.40 7.58 1llqA1 ASP 227 HA -0.03 0.14 0.44 -0.75 4.63 4.43 1llqA1 ASP 227 HB2 -0.04 -0.06 0.09 -0.04 2.71 2.67 1llqA1 ASP 227 HB3 -0.01 0.09 0.00 -0.04 2.70 2.74 1llqA1 LEU 228 H -0.14 0.08 -0.13 -0.55 8.37 7.63 1llqA1 LEU 228 HA -0.16 0.06 0.34 -0.75 4.35 3.83 1llqA1 LEU 228 HB2 -0.58 0.07 0.03 -0.04 1.64 1.12 1llqA1 LEU 228 HB3 -1.39 -0.02 -0.01 -0.04 1.64 0.18 1llqA1 LEU 228 HG -0.20 -0.06 0.07 -0.04 1.64 1.41 1llqA1 LEU 228 HD13 -0.38 -0.03 -0.11 -0.04 0.93 0.37 1llqA1 LEU 228 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1llqA1 LEU 229 H -0.18 0.25 -0.36 -0.55 8.37 7.53 1llqA1 LEU 229 HA -0.08 0.07 0.29 -0.75 4.35 3.88 1llqA1 LEU 229 HB2 -0.07 0.06 -0.05 -0.04 1.64 1.54 1llqA1 LEU 229 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 1llqA1 LEU 229 HG -0.14 0.00 -0.18 -0.04 1.64 1.27 1llqA1 LEU 229 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 1llqA1 LEU 229 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 1llqA1 ASN 230 H -0.06 0.49 -0.53 -0.55 8.53 7.88 1llqA1 ASN 230 HA -0.02 0.12 0.81 -0.75 4.76 4.91 1llqA1 ASN 230 HB2 -0.02 0.10 0.17 -0.04 2.88 3.08 1llqA1 ASN 230 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.73 1llqA1 ASN 230 HD21 -0.02 -0.12 -0.04 -0.04 7.03 6.81 1llqA1 ASN 230 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 1llqA1 ASP 231 H -0.02 0.24 -0.08 -0.55 8.40 7.99 1llqA1 ASP 231 HA 0.04 0.08 0.53 -0.75 4.63 4.53 1llqA1 ASP 231 HB2 0.07 -0.00 0.03 -0.04 2.71 2.77 1llqA1 ASP 231 HB3 0.11 0.10 0.29 -0.04 2.70 3.15 1llqA1 PRO 232 HA -0.12 0.15 0.46 -0.51 4.44 4.41 1llqA1 PRO 232 HB2 -0.45 0.01 0.10 -0.04 2.28 1.89 1llqA1 PRO 232 HB3 -0.20 0.04 0.13 -0.04 2.02 1.94 1llqA1 PRO 232 HG2 -1.08 0.01 -0.01 -0.04 2.03 0.91 1llqA1 PRO 232 HG3 -0.32 0.02 0.08 -0.04 2.03 1.77 1llqA1 PRO 232 HD2 -0.02 -0.00 0.26 -0.04 3.68 3.88 1llqA1 PRO 232 HD3 -0.08 0.30 0.30 -0.04 3.65 4.13 1llqA1 PHE 233 H 0.09 -0.07 -0.53 -0.55 8.34 7.27 1llqA1 PHE 233 HA 0.06 0.26 0.86 -0.75 4.62 5.04 1llqA1 PHE 233 HB2 0.13 -0.04 -0.02 -0.04 3.15 3.18 1llqA1 PHE 233 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 1llqA1 PHE 233 HD2 0.06 0.01 -0.01 -0.04 7.28 7.29 1llqA1 PHE 233 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 1llqA1 PHE 233 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1llqA1 TYR 234 H 0.26 0.17 -0.14 -0.55 8.29 8.03 1llqA1 TYR 234 HA 0.07 -0.07 0.36 -0.75 4.56 4.17 1llqA1 TYR 234 HB2 -0.04 -0.00 0.18 -0.04 3.06 3.15 1llqA1 TYR 234 HB3 -0.06 0.22 0.07 -0.04 2.98 3.17 1llqA1 TYR 234 HD2 -0.61 0.14 -0.12 -0.04 7.15 6.52 1llqA1 TYR 234 HE2 -0.37 0.11 -0.19 -0.04 6.85 6.36 1llqA1 ILE 235 H -0.42 0.02 0.11 -0.55 8.25 7.42 1llqA1 ILE 235 HA -0.26 0.34 0.91 -0.75 4.18 4.41 1llqA1 ILE 235 HB -0.27 -0.03 0.15 -0.04 1.89 1.70 1llqA1 ILE 235 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 1llqA1 ILE 235 HG13 0.20 -0.03 0.05 -0.04 1.21 1.39 1llqA1 ILE 235 HG23 -0.15 0.08 -0.06 -0.04 0.93 0.75 1llqA1 ILE 235 HD13 -0.06 -0.02 -0.25 -0.04 0.88 0.51 1llqA1 GLY 236 H -2.11 0.03 -0.23 -0.55 8.43 5.58 1llqA1 GLY 236 HA2 -0.36 0.20 0.71 -0.51 4.01 4.04 1llqA1 GLY 236 HA3 -0.66 -0.16 0.27 -0.51 4.01 2.94 1llqA1 LEU 237 H -0.14 -0.00 0.08 -0.55 8.37 7.77 1llqA1 LEU 237 HA -0.14 0.12 0.36 -0.75 4.35 3.93 1llqA1 LEU 237 HB2 -0.13 -0.10 0.09 -0.04 1.64 1.46 1llqA1 LEU 237 HB3 -0.47 -0.01 -0.10 -0.04 1.64 1.02 1llqA1 LEU 237 HG -0.12 0.05 -0.08 -0.04 1.64 1.45 1llqA1 LEU 237 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.85 1llqA1 LEU 237 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1llqA1 ARG 238 H -0.09 0.16 0.09 -0.55 8.46 8.06 1llqA1 ARG 238 HA 0.02 0.14 0.82 -0.75 4.34 4.56 1llqA1 ARG 238 HB2 0.03 0.13 0.03 -0.04 1.90 2.04 1llqA1 ARG 238 HB3 0.01 -0.04 0.21 -0.04 1.80 1.94 1llqA1 ARG 238 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1llqA1 ARG 238 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.57 1llqA1 ARG 238 HD2 0.05 0.07 -0.04 -0.04 3.22 3.26 1llqA1 ARG 238 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1llqA1 HIS 239 H -0.13 0.38 0.12 -0.55 8.41 8.23 1llqA1 HIS 239 HA 0.00 0.06 0.39 -0.75 4.63 4.32 1llqA1 HIS 239 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 1llqA1 HIS 239 HB3 0.01 0.23 0.09 -0.04 3.20 3.49 1llqA1 HIS 239 HD2 0.01 0.05 -0.20 -0.04 6.97 6.79 1llqA1 HIS 239 HE1 0.03 0.00 -0.35 -0.04 7.75 7.39 1llqA1 LYS 240 H 0.11 0.10 0.13 -0.55 8.42 8.21 1llqA1 LYS 240 HA 0.05 0.41 0.41 -0.75 4.32 4.44 1llqA1 LYS 240 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1llqA1 LYS 240 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1llqA1 LYS 240 HG2 0.01 0.06 0.08 -0.04 1.46 1.57 1llqA1 LYS 240 HG3 0.03 -0.01 0.12 -0.04 1.46 1.56 1llqA1 LYS 240 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1llqA1 LYS 240 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1llqA1 LYS 240 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.96 1llqA1 LYS 240 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 1llqA1 ARG 241 H 0.04 -0.02 -0.12 -0.55 8.46 7.80 1llqA1 ARG 241 HA 0.12 0.31 0.30 -0.75 4.34 4.32 1llqA1 ARG 241 HB2 -0.00 -0.06 -0.02 -0.04 1.90 1.79 1llqA1 ARG 241 HB3 0.02 0.09 -0.12 -0.04 1.80 1.75 1llqA1 ARG 241 HG2 0.03 0.20 -0.37 -0.04 1.67 1.50 1llqA1 ARG 241 HG3 0.01 -0.20 -0.23 -0.04 1.67 1.21 1llqA1 ARG 241 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 1llqA1 ARG 241 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1llqA1 VAL 242 H 0.14 0.42 0.30 -0.55 8.24 8.55 1llqA1 VAL 242 HA 0.02 0.08 0.64 -0.75 4.13 4.12 1llqA1 VAL 242 HB 0.14 -0.02 0.17 -0.04 2.12 2.37 1llqA1 VAL 242 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.88 1llqA1 VAL 242 HG23 -0.01 0.06 0.03 -0.04 0.95 1.00 1llqA1 ARG 243 H 0.03 0.05 0.20 -0.55 8.46 8.18 1llqA1 ARG 243 HA -0.03 0.20 0.92 -0.75 4.34 4.67 1llqA1 ARG 243 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.84 1llqA1 ARG 243 HB3 -0.09 0.01 0.10 -0.04 1.80 1.78 1llqA1 ARG 243 HG2 -0.16 0.02 -0.23 -0.04 1.67 1.26 1llqA1 ARG 243 HG3 -0.04 0.12 -0.62 -0.04 1.67 1.09 1llqA1 ARG 243 HD2 -0.04 0.04 -0.06 -0.04 3.22 3.11 1llqA1 ARG 243 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1llqA1 GLY 244 H 0.05 -0.01 0.13 -0.55 8.43 8.05 1llqA1 GLY 244 HA2 0.03 0.21 0.34 -0.51 4.01 4.08 1llqA1 GLY 244 HA3 0.04 -0.02 0.47 -0.51 4.01 4.00 1llqA1 LYS 245 H 0.05 0.20 0.19 -0.55 8.42 8.30 1llqA1 LYS 245 HA 0.07 0.19 0.57 -0.75 4.32 4.39 1llqA1 LYS 245 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 1llqA1 LYS 245 HB3 0.05 0.07 0.05 -0.04 1.79 1.92 1llqA1 LYS 245 HG2 0.04 0.06 0.04 -0.04 1.46 1.56 1llqA1 LYS 245 HG3 0.03 -0.05 0.09 -0.04 1.46 1.49 1llqA1 LYS 245 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1llqA1 LYS 245 HD3 0.03 0.04 0.02 -0.04 1.68 1.72 1llqA1 LYS 245 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1llqA1 LYS 245 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1llqA1 ASP 246 H 0.06 0.04 -0.05 -0.55 8.40 7.91 1llqA1 ASP 246 HA 0.05 0.13 0.31 -0.75 4.63 4.37 1llqA1 ASP 246 HB2 0.07 -0.12 0.01 -0.04 2.71 2.63 1llqA1 ASP 246 HB3 0.05 0.12 -0.00 -0.04 2.70 2.83 1llqA1 TYR 247 H 0.20 0.07 -0.65 -0.55 8.29 7.35 1llqA1 TYR 247 HA 0.06 0.06 0.33 -0.75 4.56 4.25 1llqA1 TYR 247 HB2 0.05 0.01 -0.21 -0.04 3.06 2.86 1llqA1 TYR 247 HB3 0.05 0.23 -0.14 -0.04 2.98 3.08 1llqA1 TYR 247 HD2 0.07 0.08 -0.15 -0.04 7.15 7.11 1llqA1 TYR 247 HE2 0.11 -0.03 -0.04 -0.04 6.85 6.85 1llqA1 ASP 248 H 0.21 0.24 -0.34 -0.55 8.40 7.96 1llqA1 ASP 248 HA 0.17 0.01 0.37 -0.75 4.63 4.42 1llqA1 ASP 248 HB2 0.10 0.09 0.18 -0.04 2.71 3.05 1llqA1 ASP 248 HB3 0.10 0.00 0.01 -0.04 2.70 2.77 1llqA1 THR 249 H 0.07 0.64 -0.15 -0.55 8.28 8.30 1llqA1 THR 249 HA 0.07 0.06 0.44 -0.75 4.39 4.21 1llqA1 THR 249 HB 0.05 0.03 0.08 -0.04 4.32 4.44 1llqA1 THR 249 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 1llqA1 LEU 250 H 0.00 0.62 -0.14 -0.55 8.37 8.31 1llqA1 LEU 250 HA 0.02 -0.02 0.26 -0.75 4.35 3.85 1llqA1 LEU 250 HB2 -0.03 0.02 0.07 -0.04 1.64 1.65 1llqA1 LEU 250 HB3 -0.18 0.11 0.12 -0.04 1.64 1.65 1llqA1 LEU 250 HG -0.11 0.00 -0.39 -0.04 1.64 1.10 1llqA1 LEU 250 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 1llqA1 LEU 250 HD23 -0.11 -0.02 -0.21 -0.04 0.89 0.50 1llqA1 LEU 251 H -0.09 0.48 -0.23 -0.55 8.37 7.99 1llqA1 LEU 251 HA 0.06 0.02 0.35 -0.75 4.35 4.03 1llqA1 LEU 251 HB2 0.08 0.11 0.07 -0.04 1.64 1.86 1llqA1 LEU 251 HB3 0.35 0.03 -0.09 -0.04 1.64 1.89 1llqA1 LEU 251 HG 0.16 -0.05 -0.05 -0.04 1.64 1.65 1llqA1 LEU 251 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.92 1llqA1 LEU 251 HD23 -0.50 0.02 -0.08 -0.04 0.89 0.28 1llqA1 ASP 252 H 0.13 0.39 -0.35 -0.55 8.40 8.03 1llqA1 ASP 252 HA 0.22 0.05 0.42 -0.75 4.63 4.57 1llqA1 ASP 252 HB2 0.12 0.05 0.24 -0.04 2.71 3.08 1llqA1 ASP 252 HB3 0.13 -0.04 -0.02 -0.04 2.70 2.73 1llqA1 ASN 253 H 0.07 0.79 -0.00 -0.55 8.53 8.84 1llqA1 ASN 253 HA 0.04 0.00 0.38 -0.75 4.76 4.43 1llqA1 ASN 253 HB2 0.06 0.12 0.00 -0.04 2.88 3.02 1llqA1 ASN 253 HB3 0.04 -0.08 -0.29 -0.04 2.79 2.42 1llqA1 ASN 253 HD21 0.03 0.03 -0.17 -0.04 7.03 6.88 1llqA1 ASN 253 HD22 0.04 -0.04 -0.35 -0.04 7.74 7.34 1llqA1 PHE 254 H 0.15 0.55 -0.35 -0.55 8.34 8.14 1llqA1 PHE 254 HA -0.07 -0.00 0.33 -0.75 4.62 4.13 1llqA1 PHE 254 HB2 -0.08 0.00 0.01 -0.04 3.15 3.04 1llqA1 PHE 254 HB3 -0.09 0.09 0.12 -0.04 3.06 3.14 1llqA1 PHE 254 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 1llqA1 PHE 254 HE2 -0.19 0.01 -0.16 -0.04 7.38 7.00 1llqA1 PHE 254 HZ -0.19 0.04 -0.17 -0.04 7.32 6.96 1llqA1 MET 255 H -0.07 0.59 -0.09 -0.55 8.47 8.35 1llqA1 MET 255 HA -0.59 0.04 0.37 -0.75 4.52 3.59 1llqA1 MET 255 HB2 -0.43 0.07 0.08 -0.04 2.15 1.84 1llqA1 MET 255 HB3 -1.56 0.03 -0.01 -0.04 2.03 0.45 1llqA1 MET 255 HG2 -0.33 0.24 0.07 -0.04 2.63 2.57 1llqA1 MET 255 HG3 -1.55 -0.05 -0.05 -0.04 2.56 0.87 1llqA1 MET 255 HE3 -0.44 0.02 -0.09 -0.04 2.10 1.54 1llqA1 LYS 256 H -0.09 0.41 -0.32 -0.55 8.42 7.86 1llqA1 LYS 256 HA 0.03 0.08 0.39 -0.75 4.32 4.07 1llqA1 LYS 256 HB2 0.00 0.01 0.21 -0.04 1.87 2.05 1llqA1 LYS 256 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.70 1llqA1 LYS 256 HG2 0.11 0.01 0.00 -0.04 1.46 1.54 1llqA1 LYS 256 HG3 0.10 0.17 0.04 -0.04 1.46 1.73 1llqA1 LYS 256 HD2 0.05 -0.09 -0.13 -0.04 1.69 1.49 1llqA1 LYS 256 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1llqA1 LYS 256 HE2 0.07 0.04 -0.03 -0.04 2.99 3.03 1llqA1 LYS 256 HE3 0.10 0.01 -0.06 -0.04 2.99 3.00 1llqA1 ALA 257 H -0.08 0.85 0.09 -0.55 8.40 8.71 1llqA1 ALA 257 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 1llqA1 ALA 257 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 1llqA1 CYS 258 H -0.40 0.63 -0.23 -0.55 8.50 7.95 1llqA1 CYS 258 HA -0.25 0.01 0.32 -0.75 4.58 3.91 1llqA1 CYS 258 HB2 -0.51 0.09 0.07 -0.04 2.97 2.58 1llqA1 CYS 258 HB3 -0.25 0.03 -0.12 -0.04 2.97 2.59 1llqA1 THR 259 H -0.16 0.48 -0.19 -0.55 8.28 7.85 1llqA1 THR 259 HA -0.01 0.27 0.36 -0.75 4.39 4.25 1llqA1 THR 259 HB 0.07 -0.15 -0.18 -0.04 4.32 4.01 1llqA1 THR 259 HG23 0.05 0.04 0.03 -0.04 1.22 1.30 1llqA1 LYS 260 H -0.03 0.66 -0.11 -0.55 8.42 8.39 1llqA1 LYS 260 HA 0.01 -0.01 0.42 -0.75 4.32 3.98 1llqA1 LYS 260 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 1llqA1 LYS 260 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 1llqA1 LYS 260 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.33 1llqA1 LYS 260 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.38 1llqA1 LYS 260 HD2 -0.08 -0.07 -0.06 -0.04 1.69 1.44 1llqA1 LYS 260 HD3 -0.21 -0.02 -0.07 -0.04 1.68 1.33 1llqA1 LYS 260 HE2 -0.32 0.04 -0.05 -0.04 2.99 2.62 1llqA1 LYS 260 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.82 1llqA1 LYS 261 H -0.08 0.43 -0.27 -0.55 8.42 7.94 1llqA1 LYS 261 HA 0.02 0.03 0.53 -0.75 4.32 4.14 1llqA1 LYS 261 HB2 -0.55 -0.11 0.08 -0.04 1.87 1.25 1llqA1 LYS 261 HB3 -0.64 0.08 0.17 -0.04 1.79 1.35 1llqA1 LYS 261 HG2 -1.25 -0.05 -0.08 -0.04 1.46 0.05 1llqA1 LYS 261 HG3 -1.28 0.10 -0.30 -0.04 1.46 -0.06 1llqA1 LYS 261 HD2 -0.63 -0.03 0.02 -0.04 1.69 1.01 1llqA1 LYS 261 HD3 -1.25 -0.06 -0.03 -0.04 1.68 0.30 1llqA1 LYS 261 HE2 -0.33 0.08 -0.21 -0.04 2.99 2.48 1llqA1 LYS 261 HE3 -0.25 0.04 -0.04 -0.04 2.99 2.70 1llqA1 TYR 262 H -0.20 0.54 0.09 -0.55 8.29 8.17 1llqA1 TYR 262 HA -0.02 0.19 0.89 -0.75 4.56 4.87 1llqA1 TYR 262 HB2 -0.08 0.02 0.06 -0.04 3.06 3.03 1llqA1 TYR 262 HB3 -0.05 0.19 0.20 -0.04 2.98 3.28 1llqA1 TYR 262 HD2 -0.08 0.10 0.02 -0.04 7.15 7.16 1llqA1 TYR 262 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 1llqA1 GLY 263 H 0.02 0.33 -0.21 -0.55 8.43 8.01 1llqA1 GLY 263 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 1llqA1 GLY 263 HA3 0.03 0.15 0.85 -0.51 4.01 4.54 1llqA1 GLN 264 H 0.02 0.13 0.16 -0.55 8.47 8.24 1llqA1 GLN 264 HA 0.07 0.03 0.43 -0.75 4.36 4.14 1llqA1 GLN 264 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 1llqA1 GLN 264 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1llqA1 GLN 264 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1llqA1 GLN 264 HG3 -0.00 0.07 -0.12 -0.04 2.39 2.30 1llqA1 GLN 264 HE21 -0.02 0.19 0.26 -0.04 6.97 7.35 1llqA1 GLN 264 HE22 0.02 0.01 0.08 -0.04 7.69 7.75 1llqA1 LYS 265 H -0.00 0.05 -0.37 -0.55 8.42 7.55 1llqA1 LYS 265 HA -0.02 0.16 0.50 -0.75 4.32 4.21 1llqA1 LYS 265 HB2 -0.04 0.03 0.05 -0.04 1.87 1.87 1llqA1 LYS 265 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 1llqA1 LYS 265 HG2 -0.08 0.02 -0.23 -0.04 1.46 1.13 1llqA1 LYS 265 HG3 -0.07 -0.00 -0.02 -0.04 1.46 1.32 1llqA1 LYS 265 HD2 -0.03 -0.12 -0.02 -0.04 1.69 1.48 1llqA1 LYS 265 HD3 -0.04 0.10 -0.19 -0.04 1.68 1.51 1llqA1 LYS 265 HE2 -0.16 -0.02 -0.05 -0.04 2.99 2.72 1llqA1 LYS 265 HE3 -0.08 -0.06 -0.02 -0.04 2.99 2.79 1llqA1 THR 266 H 0.01 0.37 -0.45 -0.55 8.28 7.66 1llqA1 THR 266 HA -0.04 0.06 0.30 -0.75 4.39 3.96 1llqA1 THR 266 HB -0.01 -0.10 -0.08 -0.04 4.32 4.09 1llqA1 THR 266 HG23 -0.03 -0.04 -0.44 -0.04 1.22 0.66 1llqA1 LEU 267 H -0.00 0.51 0.24 -0.55 8.37 8.56 1llqA1 LEU 267 HA 0.08 0.31 0.64 -0.75 4.35 4.63 1llqA1 LEU 267 HB2 0.09 0.09 0.10 -0.04 1.64 1.88 1llqA1 LEU 267 HB3 0.09 0.09 0.35 -0.04 1.64 2.13 1llqA1 LEU 267 HG 0.21 -0.14 -0.26 -0.04 1.64 1.40 1llqA1 LEU 267 HD13 0.33 0.01 -0.20 -0.04 0.93 1.03 1llqA1 LEU 267 HD23 0.28 -0.02 -0.04 -0.04 0.89 1.08 1llqA1 ILE 268 H 0.09 0.78 0.39 -0.55 8.25 8.96 1llqA1 ILE 268 HA 0.02 0.18 0.96 -0.75 4.18 4.59 1llqA1 ILE 268 HB 0.10 -0.06 0.10 -0.04 1.89 1.98 1llqA1 ILE 268 HG12 -0.07 0.00 -0.31 -0.04 1.49 1.07 1llqA1 ILE 268 HG13 -0.04 0.37 -0.19 -0.04 1.21 1.31 1llqA1 ILE 268 HG23 0.14 -0.06 -0.20 -0.04 0.93 0.77 1llqA1 ILE 268 HD13 -0.29 -0.03 -0.10 -0.04 0.88 0.41 1llqA1 GLN 269 H -0.01 0.86 0.38 -0.55 8.47 9.14 1llqA1 GLN 269 HA -0.09 0.18 1.20 -0.75 4.36 4.90 1llqA1 GLN 269 HB2 -0.38 0.06 -0.04 -0.04 2.15 1.75 1llqA1 GLN 269 HB3 -0.15 0.00 0.15 -0.04 2.02 1.98 1llqA1 GLN 269 HG2 -0.39 0.06 0.10 -0.04 2.40 2.13 1llqA1 GLN 269 HG3 -1.66 -0.06 -0.04 -0.04 2.39 0.59 1llqA1 GLN 269 HE21 -0.14 -0.07 -0.10 -0.04 6.97 6.62 1llqA1 GLN 269 HE22 -0.10 0.32 -0.28 -0.04 7.69 7.59 1llqA1 PHE 270 H 0.21 0.31 0.28 -0.55 8.34 8.60 1llqA1 PHE 270 HA 0.02 0.26 0.78 -0.75 4.62 4.92 1llqA1 PHE 270 HB2 -0.18 -0.07 0.10 -0.04 3.15 2.96 1llqA1 PHE 270 HB3 -0.41 -0.11 -0.01 -0.04 3.06 2.48 1llqA1 PHE 270 HD2 -0.74 -0.10 -0.22 -0.04 7.28 6.18 1llqA1 PHE 270 HE2 -0.11 0.05 -0.16 -0.04 7.38 7.12 1llqA1 PHE 270 HZ -0.02 0.07 -0.13 -0.04 7.32 7.20 1llqA1 GLU 271 H 0.28 0.73 0.45 -0.55 8.60 9.52 1llqA1 GLU 271 HA 0.13 -0.01 0.97 -0.75 4.29 4.62 1llqA1 GLU 271 HB2 -0.01 0.10 -0.17 -0.04 2.09 1.97 1llqA1 GLU 271 HB3 0.02 0.08 -0.07 -0.04 1.99 1.99 1llqA1 GLU 271 HG2 0.08 0.09 -0.14 -0.04 2.34 2.33 1llqA1 GLU 271 HG3 0.08 -0.08 -0.09 -0.04 2.34 2.22 1llqA1 ASP 272 H 0.12 0.13 0.16 -0.55 8.40 8.26 1llqA1 ASP 272 HA 0.09 0.10 0.37 -0.75 4.63 4.44 1llqA1 ASP 272 HB2 -0.00 0.07 -0.25 -0.04 2.71 2.48 1llqA1 ASP 272 HB3 -0.01 -0.12 -0.26 -0.04 2.70 2.27 1llqA1 PHE 273 H 0.39 0.05 -0.29 -0.55 8.34 7.94 1llqA1 PHE 273 HA 0.05 -0.01 0.70 -0.75 4.62 4.60 1llqA1 PHE 273 HB2 0.13 -0.01 -0.07 -0.04 3.15 3.15 1llqA1 PHE 273 HB3 0.11 0.02 -0.07 -0.04 3.06 3.09 1llqA1 PHE 273 HD2 0.15 -0.01 -0.12 -0.04 7.28 7.25 1llqA1 PHE 273 HE2 -0.04 0.16 -0.12 -0.04 7.38 7.34 1llqA1 PHE 273 HZ -0.36 0.11 -0.21 -0.04 7.32 6.82 1llqA1 ALA 274 H 0.12 0.12 0.09 -0.55 8.40 8.19 1llqA1 ALA 274 HA 0.05 0.10 0.41 -0.75 4.34 4.15 1llqA1 ALA 274 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1llqA1 ASN 275 H 0.05 0.16 0.16 -0.55 8.53 8.36 1llqA1 ASN 275 HA 0.09 0.03 0.29 -0.75 4.76 4.41 1llqA1 ASN 275 HB2 0.02 0.05 0.15 -0.04 2.88 3.05 1llqA1 ASN 275 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 1llqA1 ASN 275 HD21 0.02 0.02 0.09 -0.04 7.03 7.11 1llqA1 ASN 275 HD22 0.01 0.05 0.09 -0.04 7.74 7.85 1llqA1 PRO 276 HA 0.05 0.08 0.44 -0.51 4.44 4.50 1llqA1 PRO 276 HB2 0.02 0.00 0.04 -0.04 2.28 2.30 1llqA1 PRO 276 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 1llqA1 PRO 276 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 1llqA1 PRO 276 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 1llqA1 PRO 276 HD2 0.03 0.03 -0.20 -0.04 3.68 3.50 1llqA1 PRO 276 HD3 0.02 0.06 0.08 -0.04 3.65 3.77 1llqA1 ASN 277 H 0.07 0.18 -0.13 -0.55 8.53 8.11 1llqA1 ASN 277 HA 0.07 0.08 0.42 -0.75 4.76 4.58 1llqA1 ASN 277 HB2 0.12 -0.03 0.14 -0.04 2.88 3.08 1llqA1 ASN 277 HB3 0.31 -0.04 -0.08 -0.04 2.79 2.94 1llqA1 ASN 277 HD21 -0.58 0.09 0.01 -0.04 7.03 6.50 1llqA1 ASN 277 HD22 -0.04 -0.09 0.04 -0.04 7.74 7.60 1llqA1 ALA 278 H 0.15 0.53 -0.30 -0.55 8.40 8.23 1llqA1 ALA 278 HA -0.02 -0.01 0.25 -0.75 4.34 3.81 1llqA1 ALA 278 HB3 0.14 0.00 -0.12 -0.04 1.41 1.39 1llqA1 PHE 279 H 0.18 0.48 -0.22 -0.55 8.34 8.22 1llqA1 PHE 279 HA -0.04 0.03 0.43 -0.75 4.62 4.28 1llqA1 PHE 279 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.12 1llqA1 PHE 279 HB3 -0.03 0.07 0.08 -0.04 3.06 3.14 1llqA1 PHE 279 HD2 -0.04 -0.03 -0.11 -0.04 7.28 7.07 1llqA1 PHE 279 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 1llqA1 PHE 279 HZ -0.02 0.06 -0.03 -0.04 7.32 7.28 1llqA1 ARG 280 H 0.10 0.49 -0.01 -0.55 8.46 8.49 1llqA1 ARG 280 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1llqA1 ARG 280 HB2 0.05 0.03 0.15 -0.04 1.90 2.09 1llqA1 ARG 280 HB3 0.01 -0.03 0.21 -0.04 1.80 1.95 1llqA1 ARG 280 HG2 -0.05 0.01 -0.16 -0.04 1.67 1.42 1llqA1 ARG 280 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1llqA1 ARG 280 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1llqA1 ARG 280 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1llqA1 LEU 281 H -0.06 0.63 0.03 -0.55 8.37 8.43 1llqA1 LEU 281 HA -0.27 0.02 0.29 -0.75 4.35 3.64 1llqA1 LEU 281 HB2 -0.22 0.02 0.03 -0.04 1.64 1.43 1llqA1 LEU 281 HB3 -0.27 0.00 -0.07 -0.04 1.64 1.27 1llqA1 LEU 281 HG 0.08 0.03 0.07 -0.04 1.64 1.78 1llqA1 LEU 281 HD13 0.18 -0.04 -0.15 -0.04 0.93 0.88 1llqA1 LEU 281 HD23 0.18 0.01 -0.04 -0.04 0.89 1.00 1llqA1 LEU 282 H -0.27 0.45 -0.35 -0.55 8.37 7.66 1llqA1 LEU 282 HA -0.28 -0.02 0.37 -0.75 4.35 3.67 1llqA1 LEU 282 HB2 -0.22 -0.13 0.14 -0.04 1.64 1.38 1llqA1 LEU 282 HB3 -0.37 0.16 0.21 -0.04 1.64 1.60 1llqA1 LEU 282 HG -0.28 0.09 -0.25 -0.04 1.64 1.16 1llqA1 LEU 282 HD13 -0.05 -0.04 0.08 -0.04 0.93 0.88 1llqA1 LEU 282 HD23 -0.18 -0.04 0.03 -0.04 0.89 0.65 1llqA1 ASP 283 H -0.35 0.56 -0.09 -0.55 8.40 7.98 1llqA1 ASP 283 HA -0.22 0.01 0.50 -0.75 4.63 4.16 1llqA1 ASP 283 HB2 -0.39 -0.05 0.14 -0.04 2.71 2.37 1llqA1 ASP 283 HB3 -0.19 0.08 0.19 -0.04 2.70 2.75 1llqA1 LYS 284 H -0.28 0.44 -0.13 -0.55 8.42 7.90 1llqA1 LYS 284 HA -0.18 0.08 0.50 -0.75 4.32 3.98 1llqA1 LYS 284 HB2 -0.26 -0.07 0.01 -0.04 1.87 1.50 1llqA1 LYS 284 HB3 -0.63 0.03 0.06 -0.04 1.79 1.21 1llqA1 LYS 284 HG2 -0.76 0.04 -0.22 -0.04 1.46 0.49 1llqA1 LYS 284 HG3 -0.21 0.00 0.05 -0.04 1.46 1.26 1llqA1 LYS 284 HD2 -0.17 -0.05 -0.04 -0.04 1.69 1.38 1llqA1 LYS 284 HD3 -0.44 -0.04 -0.07 -0.04 1.68 1.10 1llqA1 LYS 284 HE2 0.04 0.03 -0.05 -0.04 2.99 2.98 1llqA1 LYS 284 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1llqA1 TYR 285 H -0.18 0.35 -0.14 -0.55 8.29 7.77 1llqA1 TYR 285 HA 0.07 0.22 0.98 -0.75 4.56 5.07 1llqA1 TYR 285 HB2 -0.12 0.02 -0.02 -0.04 3.06 2.90 1llqA1 TYR 285 HB3 0.22 0.02 -0.01 -0.04 2.98 3.15 1llqA1 TYR 285 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.01 1llqA1 TYR 285 HE2 0.16 -0.05 -0.10 -0.04 6.85 6.81 1llqA1 GLN 286 H -0.02 0.43 0.02 -0.55 8.47 8.35 1llqA1 GLN 286 HA 0.09 0.05 0.42 -0.75 4.36 4.17 1llqA1 GLN 286 HB2 -0.05 0.21 0.23 -0.04 2.15 2.49 1llqA1 GLN 286 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.01 1llqA1 GLN 286 HG2 -0.01 0.01 -0.17 -0.04 2.40 2.20 1llqA1 GLN 286 HG3 0.06 0.09 0.14 -0.04 2.39 2.65 1llqA1 GLN 286 HE21 0.01 -0.11 0.03 -0.04 6.97 6.85 1llqA1 GLN 286 HE22 0.06 0.11 0.11 -0.04 7.69 7.92 1llqA1 ASP 287 H -0.07 0.09 -0.31 -0.55 8.40 7.56 1llqA1 ASP 287 HA -0.62 0.24 0.87 -0.75 4.63 4.37 1llqA1 ASP 287 HB2 -0.14 0.00 -0.01 -0.04 2.71 2.53 1llqA1 ASP 287 HB3 -0.25 0.02 0.11 -0.04 2.70 2.54 1llqA1 LYS 288 H 0.02 0.30 -0.17 -0.55 8.42 8.02 1llqA1 LYS 288 HA -0.08 0.18 0.91 -0.75 4.32 4.57 1llqA1 LYS 288 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 1llqA1 LYS 288 HB3 -0.33 -0.04 0.11 -0.04 1.79 1.49 1llqA1 LYS 288 HG2 -0.07 0.01 -0.13 -0.04 1.46 1.23 1llqA1 LYS 288 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 1llqA1 LYS 288 HD2 0.09 0.00 0.05 -0.04 1.69 1.79 1llqA1 LYS 288 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1llqA1 LYS 288 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 1llqA1 LYS 288 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1llqA1 TYR 289 H 0.27 0.40 0.11 -0.55 8.29 8.52 1llqA1 TYR 289 HA 0.08 0.24 0.82 -0.75 4.56 4.95 1llqA1 TYR 289 HB2 0.06 -0.10 -0.08 -0.04 3.06 2.90 1llqA1 TYR 289 HB3 0.02 0.05 -0.00 -0.04 2.98 3.01 1llqA1 TYR 289 HD2 -0.02 0.01 0.00 -0.04 7.15 7.11 1llqA1 TYR 289 HE2 -0.05 -0.05 -0.07 -0.04 6.85 6.64 1llqA1 THR 290 H 0.18 0.29 0.10 -0.55 8.28 8.30 1llqA1 THR 290 HA 0.09 0.12 0.65 -0.75 4.39 4.49 1llqA1 THR 290 HB 0.06 0.15 -0.05 -0.04 4.32 4.43 1llqA1 THR 290 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.10 1llqA1 MET 291 H 0.22 0.45 0.09 -0.55 8.47 8.69 1llqA1 MET 291 HA 0.19 0.30 0.93 -0.75 4.52 5.18 1llqA1 MET 291 HB2 0.12 0.04 -0.18 -0.04 2.15 2.09 1llqA1 MET 291 HB3 0.17 0.05 -0.18 -0.04 2.03 2.02 1llqA1 MET 291 HG2 0.01 -0.11 0.17 -0.04 2.63 2.67 1llqA1 MET 291 HG3 -0.14 -0.07 -0.09 -0.04 2.56 2.21 1llqA1 MET 291 HE3 -0.75 -0.04 -0.21 -0.04 2.10 1.06 1llqA1 PHE 292 H 0.08 0.39 0.33 -0.55 8.34 8.60 1llqA1 PHE 292 HA 0.07 0.04 0.42 -0.75 4.62 4.40 1llqA1 PHE 292 HB2 0.38 -0.07 0.09 -0.04 3.15 3.51 1llqA1 PHE 292 HB3 0.21 0.30 -0.23 -0.04 3.06 3.29 1llqA1 PHE 292 HD2 0.19 0.01 -0.41 -0.04 7.28 7.03 1llqA1 PHE 292 HE2 0.21 -0.01 -0.18 -0.04 7.38 7.36 1llqA1 PHE 292 HZ 0.22 0.01 -0.11 -0.04 7.32 7.40 1llqA1 ASN 293 H 0.19 0.21 0.14 -0.55 8.53 8.53 1llqA1 ASN 293 HA -0.02 0.28 1.06 -0.75 4.76 5.33 1llqA1 ASN 293 HB2 -0.08 0.13 0.06 -0.04 2.88 2.95 1llqA1 ASN 293 HB3 0.00 -0.04 0.22 -0.04 2.79 2.93 1llqA1 ASN 293 HD21 0.11 -0.13 -0.10 -0.04 7.03 6.86 1llqA1 ASN 293 HD22 -0.05 0.15 -0.01 -0.04 7.74 7.78 1llqA1 ASP 294 H -0.04 0.44 0.15 -0.55 8.40 8.41 1llqA1 ASP 294 HA 0.39 0.04 0.33 -0.75 4.63 4.64 1llqA1 ASP 294 HB2 0.14 0.15 0.06 -0.04 2.71 3.03 1llqA1 ASP 294 HB3 0.04 0.01 0.12 -0.04 2.70 2.83 1llqA1 ASP 295 H 0.10 0.16 -0.05 -0.55 8.40 8.05 1llqA1 ASP 295 HA 0.10 0.10 0.38 -0.75 4.63 4.46 1llqA1 ASP 295 HB2 0.10 -0.02 0.03 -0.04 2.71 2.77 1llqA1 ASP 295 HB3 0.08 0.03 0.03 -0.04 2.70 2.81 1llqA1 ILE 296 H 0.07 0.12 -0.39 -0.55 8.25 7.50 1llqA1 ILE 296 HA 0.05 0.10 0.55 -0.75 4.18 4.13 1llqA1 ILE 296 HB 0.01 0.01 0.16 -0.04 1.89 2.04 1llqA1 ILE 296 HG12 0.11 -0.03 -0.12 -0.04 1.49 1.41 1llqA1 ILE 296 HG13 0.07 -0.14 -0.08 -0.04 1.21 1.03 1llqA1 ILE 296 HG23 0.10 0.03 -0.13 -0.04 0.93 0.89 1llqA1 ILE 296 HD13 0.10 0.01 -0.19 -0.04 0.88 0.75 1llqA1 GLN 297 H -0.04 0.43 0.16 -0.55 8.47 8.47 1llqA1 GLN 297 HA -0.29 0.10 0.47 -0.75 4.36 3.89 1llqA1 GLN 297 HB2 -0.42 0.01 -0.00 -0.04 2.15 1.70 1llqA1 GLN 297 HB3 -1.89 0.06 -0.05 -0.04 2.02 0.09 1llqA1 GLN 297 HG2 -0.32 0.05 -0.02 -0.04 2.40 2.07 1llqA1 GLN 297 HG3 -0.15 -0.11 0.03 -0.04 2.39 2.12 1llqA1 GLN 297 HE21 0.31 0.24 0.03 -0.04 6.97 7.51 1llqA1 GLN 297 HE22 0.11 -0.05 -0.09 -0.04 7.69 7.62 1llqA1 GLY 298 H 0.06 0.21 -0.03 -0.55 8.43 8.12 1llqA1 GLY 298 HA2 0.15 0.07 0.39 -0.51 4.01 4.12 1llqA1 GLY 298 HA3 0.24 0.02 0.34 -0.51 4.01 4.10 1llqA1 THR 299 H 0.08 0.33 -0.27 -0.55 8.28 7.87 1llqA1 THR 299 HA 0.10 0.03 0.32 -0.75 4.39 4.09 1llqA1 THR 299 HB 0.05 0.09 0.13 -0.04 4.32 4.55 1llqA1 THR 299 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.14 1llqA1 ALA 300 H 0.01 0.44 -0.20 -0.55 8.40 8.10 1llqA1 ALA 300 HA 0.04 -0.03 0.26 -0.75 4.34 3.86 1llqA1 ALA 300 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.29 1llqA1 SER 301 H -0.02 0.51 -0.34 -0.55 8.46 8.06 1llqA1 SER 301 HA 0.07 0.01 0.32 -0.75 4.49 4.14 1llqA1 SER 301 HB2 0.14 -0.08 0.02 -0.04 3.95 3.98 1llqA1 SER 301 HB3 0.13 0.08 0.11 -0.04 3.93 4.21 1llqA1 VAL 302 H 0.12 0.50 -0.14 -0.55 8.24 8.17 1llqA1 VAL 302 HA 0.17 0.07 0.32 -0.75 4.13 3.93 1llqA1 VAL 302 HB 0.12 0.00 -0.04 -0.04 2.12 2.15 1llqA1 VAL 302 HG13 0.09 -0.03 -0.47 -0.04 0.97 0.52 1llqA1 VAL 302 HG23 0.15 0.10 -0.06 -0.04 0.95 1.09 1llqA1 ILE 303 H 0.15 0.57 -0.07 -0.55 8.25 8.35 1llqA1 ILE 303 HA 0.32 0.02 0.37 -0.75 4.18 4.14 1llqA1 ILE 303 HB 0.17 0.09 0.07 -0.04 1.89 2.19 1llqA1 ILE 303 HG12 0.15 0.21 -0.01 -0.04 1.49 1.80 1llqA1 ILE 303 HG13 0.20 -0.09 -0.10 -0.04 1.21 1.18 1llqA1 ILE 303 HG23 0.32 -0.01 -0.18 -0.04 0.93 1.01 1llqA1 ILE 303 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.87 1llqA1 VAL 304 H 0.11 0.60 -0.05 -0.55 8.24 8.35 1llqA1 VAL 304 HA 0.05 0.00 0.30 -0.75 4.13 3.72 1llqA1 VAL 304 HB 0.07 0.07 0.02 -0.04 2.12 2.23 1llqA1 VAL 304 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 1llqA1 VAL 304 HG23 0.04 0.06 -0.03 -0.04 0.95 0.98 1llqA1 ALA 305 H 0.11 0.37 -0.63 -0.55 8.40 7.71 1llqA1 ALA 305 HA 0.02 0.02 0.36 -0.75 4.34 3.99 1llqA1 ALA 305 HB3 0.07 0.04 0.14 -0.04 1.41 1.61 1llqA1 GLY 306 H 0.12 0.40 -0.17 -0.55 8.43 8.23 1llqA1 GLY 306 HA2 -0.52 0.26 0.57 -0.51 4.01 3.82 1llqA1 GLY 306 HA3 -0.11 -0.04 0.27 -0.51 4.01 3.61 1llqA1 LEU 307 H 0.15 0.53 -0.07 -0.55 8.37 8.43 1llqA1 LEU 307 HA 0.05 0.04 0.35 -0.75 4.35 4.04 1llqA1 LEU 307 HB2 0.02 0.07 0.05 -0.04 1.64 1.75 1llqA1 LEU 307 HB3 0.06 0.02 -0.05 -0.04 1.64 1.62 1llqA1 LEU 307 HG 0.10 0.08 -0.13 -0.04 1.64 1.65 1llqA1 LEU 307 HD13 -0.25 -0.02 -0.16 -0.04 0.93 0.45 1llqA1 LEU 307 HD23 -0.29 -0.00 -0.14 -0.04 0.89 0.41 1llqA1 LEU 308 H 0.03 0.55 -0.26 -0.55 8.37 8.15 1llqA1 LEU 308 HA 0.04 -0.00 0.40 -0.75 4.35 4.03 1llqA1 LEU 308 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 1llqA1 LEU 308 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1llqA1 LEU 308 HG 0.04 0.06 0.01 -0.04 1.64 1.71 1llqA1 LEU 308 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.70 1llqA1 LEU 308 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1llqA1 THR 309 H -0.04 0.33 -0.43 -0.55 8.28 7.59 1llqA1 THR 309 HA -0.03 0.06 0.48 -0.75 4.39 4.15 1llqA1 THR 309 HB -0.13 0.07 0.16 -0.04 4.32 4.38 1llqA1 THR 309 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 1llqA1 CYS 310 H 0.02 0.43 -0.24 -0.55 8.50 8.17 1llqA1 CYS 310 HA 0.04 0.05 0.36 -0.75 4.58 4.28 1llqA1 CYS 310 HB2 0.05 0.14 0.12 -0.04 2.97 3.24 1llqA1 CYS 310 HB3 0.03 -0.04 -0.02 -0.04 2.97 2.90 1llqA1 THR 311 H 0.03 0.30 -0.55 -0.55 8.28 7.51 1llqA1 THR 311 HA 0.02 0.07 0.30 -0.75 4.39 4.02 1llqA1 THR 311 HB 0.03 0.44 0.09 -0.04 4.32 4.83 1llqA1 THR 311 HG23 0.02 -0.03 -0.32 -0.04 1.22 0.86 1llqA1 ARG 312 H 0.01 0.42 -0.50 -0.55 8.46 7.84 1llqA1 ARG 312 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1llqA1 ARG 312 HB2 0.01 0.23 0.05 -0.04 1.90 2.15 1llqA1 ARG 312 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 1llqA1 ARG 312 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 1llqA1 ARG 312 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 1llqA1 ARG 312 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1llqA1 ARG 312 HD3 -0.00 0.11 0.05 -0.04 3.22 3.34 1llqA1 VAL 313 H 0.02 0.52 -0.56 -0.55 8.24 7.67 1llqA1 VAL 313 HA 0.02 0.18 1.00 -0.75 4.13 4.57 1llqA1 VAL 313 HB 0.03 0.07 0.11 -0.04 2.12 2.30 1llqA1 VAL 313 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1llqA1 VAL 313 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1llqA1 THR 314 H 0.01 0.45 0.16 -0.55 8.28 8.35 1llqA1 THR 314 HA 0.00 0.10 0.50 -0.75 4.39 4.24 1llqA1 THR 314 HB -0.02 0.01 0.20 -0.04 4.32 4.47 1llqA1 THR 314 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 1llqA1 LYS 315 H 0.01 0.09 -0.90 -0.55 8.42 7.07 1llqA1 LYS 315 HA 0.01 0.04 0.17 -0.75 4.32 3.78 1llqA1 LYS 315 HB2 0.00 0.08 -0.17 -0.04 1.87 1.74 1llqA1 LYS 315 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 1llqA1 LYS 315 HG2 0.01 0.26 -0.18 -0.04 1.46 1.51 1llqA1 LYS 315 HG3 0.00 -0.09 -0.05 -0.04 1.46 1.29 1llqA1 LYS 315 HD2 0.01 -0.11 -0.01 -0.04 1.69 1.54 1llqA1 LYS 315 HD3 0.01 0.06 -0.10 -0.04 1.68 1.60 1llqA1 LYS 315 HE2 0.01 0.13 0.03 -0.04 2.99 3.13 1llqA1 LYS 315 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 1llqA1 LYS 316 H 0.00 0.03 -0.87 -0.55 8.42 7.02 1llqA1 LYS 316 HA 0.00 0.08 0.97 -0.75 4.32 4.62 1llqA1 LYS 316 HB2 -0.02 -0.11 0.04 -0.04 1.87 1.73 1llqA1 LYS 316 HB3 -0.02 0.23 -0.05 -0.04 1.79 1.91 1llqA1 LYS 316 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 1llqA1 LYS 316 HG3 -0.02 0.33 -0.01 -0.04 1.46 1.72 1llqA1 LYS 316 HD2 -0.05 -0.08 0.10 -0.04 1.69 1.62 1llqA1 LYS 316 HD3 -0.04 0.19 0.15 -0.04 1.68 1.94 1llqA1 LYS 316 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.93 1llqA1 LYS 316 HE3 -0.03 -0.02 0.06 -0.04 2.99 2.97 1llqA1 LEU 317 H 0.02 0.14 0.07 -0.55 8.37 8.04 1llqA1 LEU 317 HA 0.04 0.10 0.36 -0.75 4.35 4.09 1llqA1 LEU 317 HB2 0.02 0.07 0.10 -0.04 1.64 1.80 1llqA1 LEU 317 HB3 0.04 -0.21 -0.03 -0.04 1.64 1.40 1llqA1 LEU 317 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 1llqA1 LEU 317 HD13 0.02 0.03 -0.07 -0.04 0.93 0.86 1llqA1 LEU 317 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1llqA1 VAL 318 H 0.07 0.16 0.10 -0.55 8.24 8.02 1llqA1 VAL 318 HA 0.21 0.12 0.28 -0.75 4.13 3.98 1llqA1 VAL 318 HB 0.09 -0.02 -0.03 -0.04 2.12 2.13 1llqA1 VAL 318 HG13 0.14 0.00 -0.08 -0.04 0.97 0.99 1llqA1 VAL 318 HG23 0.08 0.01 -0.02 -0.04 0.95 0.99 1llqA1 SER 319 H 0.07 0.03 -0.35 -0.55 8.46 7.66 1llqA1 SER 319 HA 0.09 0.16 0.57 -0.75 4.49 4.55 1llqA1 SER 319 HB2 0.04 0.02 0.05 -0.04 3.95 4.01 1llqA1 SER 319 HB3 0.05 -0.02 0.05 -0.04 3.93 3.96 1llqA1 GLN 320 H 0.04 0.50 -0.69 -0.55 8.47 7.78 1llqA1 GLN 320 HA 0.01 0.15 0.75 -0.75 4.36 4.52 1llqA1 GLN 320 HB2 0.01 -0.09 0.12 -0.04 2.15 2.15 1llqA1 GLN 320 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 1llqA1 GLN 320 HG2 0.01 0.07 -0.05 -0.04 2.40 2.39 1llqA1 GLN 320 HG3 0.02 -0.12 -0.25 -0.04 2.39 2.00 1llqA1 GLN 320 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1llqA1 GLN 320 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1llqA1 GLU 321 H 0.02 0.24 -0.34 -0.55 8.60 7.97 1llqA1 GLU 321 HA -0.12 0.17 0.78 -0.75 4.29 4.36 1llqA1 GLU 321 HB2 -0.06 0.15 -0.30 -0.04 2.09 1.83 1llqA1 GLU 321 HB3 -0.19 0.03 -0.08 -0.04 1.99 1.71 1llqA1 GLU 321 HG2 -0.47 -0.06 -0.12 -0.04 2.34 1.66 1llqA1 GLU 321 HG3 -0.72 -0.16 0.03 -0.04 2.34 1.45 1llqA1 LYS 322 H -0.34 0.15 0.21 -0.55 8.42 7.88 1llqA1 LYS 322 HA 0.00 0.39 0.95 -0.75 4.32 4.91 1llqA1 LYS 322 HB2 -0.08 -0.06 0.12 -0.04 1.87 1.81 1llqA1 LYS 322 HB3 0.07 0.03 0.00 -0.04 1.79 1.84 1llqA1 LYS 322 HG2 0.07 0.08 0.02 -0.04 1.46 1.58 1llqA1 LYS 322 HG3 -0.02 -0.07 -0.40 -0.04 1.46 0.93 1llqA1 LYS 322 HD2 -0.00 0.13 -0.07 -0.04 1.69 1.70 1llqA1 LYS 322 HD3 0.11 -0.00 -0.05 -0.04 1.68 1.70 1llqA1 LYS 322 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1llqA1 LYS 322 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.85 1llqA1 TYR 323 H 0.25 0.75 0.40 -0.55 8.29 9.14 1llqA1 TYR 323 HA -0.06 0.21 1.21 -0.75 4.56 5.16 1llqA1 TYR 323 HB2 0.19 -0.02 0.09 -0.04 3.06 3.28 1llqA1 TYR 323 HB3 -0.24 -0.07 -0.03 -0.04 2.98 2.60 1llqA1 TYR 323 HD2 -0.05 0.04 -0.10 -0.04 7.15 7.01 1llqA1 TYR 323 HE2 -0.03 0.12 -0.10 -0.04 6.85 6.80 1llqA1 LEU 324 H -0.05 0.69 0.36 -0.55 8.37 8.82 1llqA1 LEU 324 HA 0.22 0.23 1.06 -0.75 4.35 5.11 1llqA1 LEU 324 HB2 -0.04 0.08 -0.11 -0.04 1.64 1.53 1llqA1 LEU 324 HB3 -0.07 0.03 0.13 -0.04 1.64 1.69 1llqA1 LEU 324 HG 0.05 -0.11 -0.33 -0.04 1.64 1.21 1llqA1 LEU 324 HD13 0.13 0.03 -0.22 -0.04 0.93 0.83 1llqA1 LEU 324 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.57 1llqA1 PHE 325 H 0.40 0.84 0.32 -0.55 8.34 9.35 1llqA1 PHE 325 HA 0.15 0.13 0.90 -0.75 4.62 5.04 1llqA1 PHE 325 HB2 0.02 0.02 0.24 -0.04 3.15 3.40 1llqA1 PHE 325 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 1llqA1 PHE 325 HD2 0.06 0.04 -0.10 -0.04 7.28 7.24 1llqA1 PHE 325 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 1llqA1 PHE 325 HZ -0.11 0.04 -0.24 -0.04 7.32 6.97 1llqA1 PHE 326 H 0.40 0.65 0.31 -0.55 8.34 9.14 1llqA1 PHE 326 HA 0.15 0.07 0.70 -0.75 4.62 4.79 1llqA1 PHE 326 HB2 0.32 0.07 0.02 -0.04 3.15 3.53 1llqA1 PHE 326 HB3 0.38 -0.11 0.24 -0.04 3.06 3.54 1llqA1 PHE 326 HD2 0.09 -0.02 -0.03 -0.04 7.28 7.28 1llqA1 PHE 326 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 1llqA1 PHE 326 HZ 0.07 0.01 -0.00 -0.04 7.32 7.36 1llqA1 GLY 327 H -0.05 0.58 0.16 -0.55 8.43 8.58 1llqA1 GLY 327 HA2 -0.18 -0.12 0.43 -0.51 4.01 3.62 1llqA1 GLY 327 HA3 -0.05 0.14 0.68 -0.51 4.01 4.27 1llqA1 ALA 328 H -0.06 0.02 0.14 -0.55 8.40 7.95 1llqA1 ALA 328 HA -0.08 0.23 0.80 -0.75 4.34 4.55 1llqA1 ALA 328 HB3 -0.28 0.01 -0.08 -0.04 1.41 1.03 1llqA1 GLY 329 H -0.01 0.12 -0.09 -0.55 8.43 7.91 1llqA1 GLY 329 HA2 -0.00 0.23 0.67 -0.51 4.01 4.40 1llqA1 GLY 329 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 1llqA1 ALA 330 H -0.01 0.12 0.14 -0.55 8.40 8.10 1llqA1 ALA 330 HA -0.05 0.14 0.39 -0.75 4.34 4.06 1llqA1 ALA 330 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1llqA1 ALA 331 H 0.02 0.07 0.01 -0.55 8.40 7.94 1llqA1 ALA 331 HA 0.03 0.12 0.34 -0.75 4.34 4.08 1llqA1 ALA 331 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1llqA1 SER 332 H 0.00 -0.01 -0.30 -0.55 8.46 7.61 1llqA1 SER 332 HA -0.07 0.09 0.28 -0.75 4.49 4.03 1llqA1 SER 332 HB2 -0.06 -0.23 -0.16 -0.04 3.95 3.46 1llqA1 SER 332 HB3 -0.20 0.16 -0.07 -0.04 3.93 3.79 1llqA1 THR 333 H -0.13 0.43 -0.29 -0.55 8.28 7.74 1llqA1 THR 333 HA -0.37 0.06 0.31 -0.75 4.39 3.64 1llqA1 THR 333 HB -0.15 0.02 0.10 -0.04 4.32 4.25 1llqA1 THR 333 HG23 -0.20 -0.02 -0.16 -0.04 1.22 0.80 1llqA1 GLY 334 H -0.09 0.65 -0.11 -0.55 8.43 8.32 1llqA1 GLY 334 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 1llqA1 GLY 334 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 1llqA1 ILE 335 H -0.09 0.58 -0.09 -0.55 8.25 8.10 1llqA1 ILE 335 HA 0.01 -0.03 0.39 -0.75 4.18 3.79 1llqA1 ILE 335 HB -0.01 0.10 0.02 -0.04 1.89 1.96 1llqA1 ILE 335 HG12 0.09 -0.08 -0.11 -0.04 1.49 1.35 1llqA1 ILE 335 HG13 0.03 0.54 0.12 -0.04 1.21 1.86 1llqA1 ILE 335 HG23 0.21 0.00 -0.07 -0.04 0.93 1.03 1llqA1 ILE 335 HD13 0.23 -0.05 -0.20 -0.04 0.88 0.81 1llqA1 ALA 336 H -0.41 0.47 -0.34 -0.55 8.40 7.57 1llqA1 ALA 336 HA -0.14 0.07 0.39 -0.75 4.34 3.91 1llqA1 ALA 336 HB3 -0.79 0.04 0.05 -0.04 1.41 0.68 1llqA1 GLU 337 H -0.08 0.52 0.03 -0.55 8.60 8.53 1llqA1 GLU 337 HA 0.29 0.04 0.35 -0.75 4.29 4.22 1llqA1 GLU 337 HB2 0.07 0.05 0.09 -0.04 2.09 2.25 1llqA1 GLU 337 HB3 0.14 -0.05 0.06 -0.04 1.99 2.10 1llqA1 GLU 337 HG2 0.28 0.01 0.05 -0.04 2.34 2.64 1llqA1 GLU 337 HG3 -0.02 0.29 0.16 -0.04 2.34 2.73 1llqA1 MET 338 H 0.02 0.45 -0.46 -0.55 8.47 7.93 1llqA1 MET 338 HA 0.06 -0.04 0.42 -0.75 4.52 4.21 1llqA1 MET 338 HB2 0.01 0.14 0.08 -0.04 2.15 2.35 1llqA1 MET 338 HB3 0.03 0.02 -0.15 -0.04 2.03 1.89 1llqA1 MET 338 HG2 -0.02 -0.04 -0.04 -0.04 2.63 2.48 1llqA1 MET 338 HG3 -0.03 -0.10 -0.11 -0.04 2.56 2.28 1llqA1 MET 338 HE3 0.04 0.00 -0.35 -0.04 2.10 1.76 1llqA1 ILE 339 H 0.05 0.51 -0.13 -0.55 8.25 8.13 1llqA1 ILE 339 HA 0.03 -0.02 0.38 -0.75 4.18 3.82 1llqA1 ILE 339 HB 0.06 0.14 0.16 -0.04 1.89 2.21 1llqA1 ILE 339 HG12 -0.11 -0.09 0.00 -0.04 1.49 1.25 1llqA1 ILE 339 HG13 0.01 0.45 0.14 -0.04 1.21 1.77 1llqA1 ILE 339 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 1llqA1 ILE 339 HD13 -0.25 -0.04 -0.12 -0.04 0.88 0.43 1llqA1 VAL 340 H 0.14 0.45 -0.36 -0.55 8.24 7.93 1llqA1 VAL 340 HA 0.09 0.07 0.29 -0.75 4.13 3.84 1llqA1 VAL 340 HB 0.14 0.15 0.14 -0.04 2.12 2.51 1llqA1 VAL 340 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.72 1llqA1 VAL 340 HG23 0.16 0.06 -0.17 -0.04 0.95 0.96 1llqA1 HIS 341 H 0.19 0.56 -0.02 -0.55 8.41 8.60 1llqA1 HIS 341 HA 0.04 -0.02 0.31 -0.75 4.63 4.20 1llqA1 HIS 341 HB2 0.05 0.06 0.15 -0.04 3.26 3.47 1llqA1 HIS 341 HB3 0.05 0.10 0.10 -0.04 3.20 3.41 1llqA1 HIS 341 HD2 0.04 0.01 0.01 -0.04 6.97 6.99 1llqA1 HIS 341 HE1 0.05 -0.00 -0.05 -0.04 7.75 7.70 1llqA1 GLN 342 H 0.17 0.54 -0.30 -0.55 8.47 8.33 1llqA1 GLN 342 HA 0.11 -0.03 0.27 -0.75 4.36 3.95 1llqA1 GLN 342 HB2 0.09 -0.03 0.04 -0.04 2.15 2.21 1llqA1 GLN 342 HB3 0.08 0.19 0.07 -0.04 2.02 2.32 1llqA1 GLN 342 HG2 0.06 -0.01 -0.08 -0.04 2.40 2.33 1llqA1 GLN 342 HG3 0.06 -0.00 -0.32 -0.04 2.39 2.09 1llqA1 GLN 342 HE21 0.04 0.02 -0.09 -0.04 6.97 6.91 1llqA1 GLN 342 HE22 0.05 -0.02 -0.13 -0.04 7.69 7.54 1llqA1 MET 343 H 0.07 0.55 -0.22 -0.55 8.47 8.32 1llqA1 MET 343 HA 0.05 -0.05 0.28 -0.75 4.52 4.04 1llqA1 MET 343 HB2 0.05 0.08 0.12 -0.04 2.15 2.36 1llqA1 MET 343 HB3 0.05 -0.06 -0.05 -0.04 2.03 1.93 1llqA1 MET 343 HG2 0.11 -0.13 -0.30 -0.04 2.63 2.27 1llqA1 MET 343 HG3 0.10 0.44 0.03 -0.04 2.56 3.09 1llqA1 MET 343 HE3 0.12 -0.01 -0.28 -0.04 2.10 1.89 1llqA1 GLN 344 H -0.01 0.61 -0.21 -0.55 8.47 8.31 1llqA1 GLN 344 HA -0.02 0.06 0.35 -0.75 4.36 4.00 1llqA1 GLN 344 HB2 -0.14 0.13 0.08 -0.04 2.15 2.18 1llqA1 GLN 344 HB3 -0.07 -0.05 0.03 -0.04 2.02 1.88 1llqA1 GLN 344 HG2 -0.03 -0.06 -0.37 -0.04 2.40 1.89 1llqA1 GLN 344 HG3 -0.02 0.23 -0.16 -0.04 2.39 2.39 1llqA1 GLN 344 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.84 1llqA1 GLN 344 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1llqA1 ASN 345 H -0.03 0.53 -0.20 -0.55 8.53 8.27 1llqA1 ASN 345 HA -0.02 0.00 0.52 -0.75 4.76 4.51 1llqA1 ASN 345 HB2 0.03 0.15 0.10 -0.04 2.88 3.12 1llqA1 ASN 345 HB3 0.03 -0.06 0.12 -0.04 2.79 2.85 1llqA1 ASN 345 HD21 -0.08 -0.09 -0.04 -0.04 7.03 6.78 1llqA1 ASN 345 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.69 1llqA1 GLU 346 H 0.01 0.37 -0.90 -0.55 8.60 7.53 1llqA1 GLU 346 HA 0.02 0.12 0.80 -0.75 4.29 4.48 1llqA1 GLU 346 HB2 0.03 0.20 0.14 -0.04 2.09 2.41 1llqA1 GLU 346 HB3 0.03 -0.10 0.15 -0.04 1.99 2.03 1llqA1 GLU 346 HG2 0.04 0.01 -0.19 -0.04 2.34 2.15 1llqA1 GLU 346 HG3 0.04 0.27 -0.22 -0.04 2.34 2.39 1llqA1 GLY 347 H 0.00 0.27 -0.34 -0.55 8.43 7.82 1llqA1 GLY 347 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 1llqA1 GLY 347 HA3 0.01 0.05 0.51 -0.51 4.01 4.06 1llqA1 ILE 348 H -0.00 0.28 0.16 -0.55 8.25 8.13 1llqA1 ILE 348 HA 0.00 0.14 0.81 -0.75 4.18 4.37 1llqA1 ILE 348 HB 0.01 0.10 -0.23 -0.04 1.89 1.73 1llqA1 ILE 348 HG12 0.01 0.04 -0.04 -0.04 1.49 1.45 1llqA1 ILE 348 HG13 0.02 0.10 -0.54 -0.04 1.21 0.74 1llqA1 ILE 348 HG23 0.01 0.07 0.03 -0.04 0.93 0.99 1llqA1 ILE 348 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.80 1llqA1 SER 349 H -0.01 0.09 0.16 -0.55 8.46 8.16 1llqA1 SER 349 HA -0.02 0.27 0.83 -0.75 4.49 4.81 1llqA1 SER 349 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.03 1llqA1 SER 349 HB3 -0.01 0.14 0.08 -0.04 3.93 4.09 1llqA1 LYS 350 H -0.03 0.22 0.14 -0.55 8.42 8.19 1llqA1 LYS 350 HA -0.04 0.15 0.49 -0.75 4.32 4.16 1llqA1 LYS 350 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 1llqA1 LYS 350 HB3 -0.05 0.03 0.10 -0.04 1.79 1.84 1llqA1 LYS 350 HG2 -0.08 0.02 0.12 -0.04 1.46 1.48 1llqA1 LYS 350 HG3 -0.04 0.02 0.01 -0.04 1.46 1.42 1llqA1 LYS 350 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1llqA1 LYS 350 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1llqA1 LYS 350 HE2 -0.01 0.00 0.02 -0.04 2.99 2.95 1llqA1 LYS 350 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1llqA1 GLU 351 H -0.03 -0.05 -0.77 -0.55 8.60 7.21 1llqA1 GLU 351 HA -0.06 0.27 0.80 -0.75 4.29 4.54 1llqA1 GLU 351 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1llqA1 GLU 351 HB3 -0.03 0.09 0.05 -0.04 1.99 2.05 1llqA1 GLU 351 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.25 1llqA1 GLU 351 HG3 -0.02 -0.18 0.02 -0.04 2.34 2.11 1llqA1 GLU 352 H -0.02 0.05 0.07 -0.55 8.60 8.15 1llqA1 GLU 352 HA -0.01 0.13 0.36 -0.75 4.29 4.01 1llqA1 GLU 352 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 1llqA1 GLU 352 HB3 0.00 -0.03 0.08 -0.04 1.99 1.99 1llqA1 GLU 352 HG2 0.02 0.11 0.04 -0.04 2.34 2.47 1llqA1 GLU 352 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1llqA1 ALA 353 H -0.02 -0.04 -0.67 -0.55 8.40 7.12 1llqA1 ALA 353 HA 0.04 0.19 0.45 -0.75 4.34 4.27 1llqA1 ALA 353 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.36 1llqA1 CYS 354 H -0.10 0.14 -0.17 -0.55 8.50 7.82 1llqA1 CYS 354 HA -0.14 -0.00 0.38 -0.75 4.58 4.07 1llqA1 CYS 354 HB2 -0.24 0.07 0.15 -0.04 2.97 2.90 1llqA1 CYS 354 HB3 -0.58 0.23 0.14 -0.04 2.97 2.72 1llqA1 ASN 355 H -0.06 0.29 -0.41 -0.55 8.53 7.80 1llqA1 ASN 355 HA -0.12 0.09 0.40 -0.75 4.76 4.37 1llqA1 ASN 355 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 1llqA1 ASN 355 HB3 -0.02 0.05 -0.04 -0.04 2.79 2.74 1llqA1 ASN 355 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1llqA1 ASN 355 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1llqA1 ARG 356 H 0.03 0.40 -0.67 -0.55 8.46 7.67 1llqA1 ARG 356 HA 0.12 0.14 0.81 -0.75 4.34 4.65 1llqA1 ARG 356 HB2 0.13 0.11 0.17 -0.04 1.90 2.27 1llqA1 ARG 356 HB3 0.13 0.05 0.36 -0.04 1.80 2.30 1llqA1 ARG 356 HG2 0.06 -0.09 -0.03 -0.04 1.67 1.57 1llqA1 ARG 356 HG3 0.05 0.36 0.10 -0.04 1.67 2.14 1llqA1 ARG 356 HD2 0.06 -0.07 0.06 -0.04 3.22 3.23 1llqA1 ARG 356 HD3 0.06 0.48 0.13 -0.04 3.22 3.84 1llqA1 ILE 357 H 0.03 0.53 -0.25 -0.55 8.25 8.01 1llqA1 ILE 357 HA 0.37 0.20 1.12 -0.75 4.18 5.13 1llqA1 ILE 357 HB 0.48 0.06 0.11 -0.04 1.89 2.51 1llqA1 ILE 357 HG12 0.45 -0.03 -0.09 -0.04 1.49 1.78 1llqA1 ILE 357 HG13 0.31 0.07 -0.43 -0.04 1.21 1.12 1llqA1 ILE 357 HG23 0.28 -0.06 -0.20 -0.04 0.93 0.91 1llqA1 ILE 357 HD13 0.33 -0.05 -0.13 -0.04 0.88 0.98 1llqA1 TYR 358 H 0.47 0.76 0.40 -0.55 8.29 9.38 1llqA1 TYR 358 HA 0.13 0.25 0.96 -0.75 4.56 5.15 1llqA1 TYR 358 HB2 0.10 -0.06 0.11 -0.04 3.06 3.16 1llqA1 TYR 358 HB3 0.08 -0.09 -0.01 -0.04 2.98 2.92 1llqA1 TYR 358 HD2 0.07 -0.00 -0.14 -0.04 7.15 7.04 1llqA1 TYR 358 HE2 0.03 -0.00 -0.12 -0.04 6.85 6.73 1llqA1 LEU 359 H 0.12 0.27 0.19 -0.55 8.37 8.40 1llqA1 LEU 359 HA 0.15 0.25 1.09 -0.75 4.35 5.09 1llqA1 LEU 359 HB2 -0.14 -0.01 0.05 -0.04 1.64 1.50 1llqA1 LEU 359 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 1llqA1 LEU 359 HG -0.12 0.12 -0.27 -0.04 1.64 1.33 1llqA1 LEU 359 HD13 -0.44 -0.02 -0.06 -0.04 0.93 0.36 1llqA1 LEU 359 HD23 -0.26 0.03 -0.14 -0.04 0.89 0.48 1llqA1 MET 360 H 0.09 0.62 0.27 -0.55 8.47 8.91 1llqA1 MET 360 HA 0.03 0.23 0.88 -0.75 4.52 4.90 1llqA1 MET 360 HB2 0.21 -0.00 0.16 -0.04 2.15 2.47 1llqA1 MET 360 HB3 0.08 0.03 -0.11 -0.04 2.03 2.00 1llqA1 MET 360 HG2 0.12 0.00 -0.21 -0.04 2.63 2.50 1llqA1 MET 360 HG3 0.17 0.03 -0.30 -0.04 2.56 2.43 1llqA1 MET 360 HE3 0.22 0.01 -0.15 -0.04 2.10 2.14 1llqA1 ASP 361 H -0.05 0.82 0.11 -0.55 8.40 8.73 1llqA1 ASP 361 HA -0.13 -0.01 0.88 -0.75 4.63 4.62 1llqA1 ASP 361 HB2 -0.05 -0.14 0.17 -0.04 2.71 2.65 1llqA1 ASP 361 HB3 -0.11 0.07 -0.08 -0.04 2.70 2.53 1llqA1 ILE 362 H -0.06 0.10 0.15 -0.55 8.25 7.89 1llqA1 ILE 362 HA -0.07 0.09 0.42 -0.75 4.18 3.86 1llqA1 ILE 362 HB -0.04 -0.06 0.16 -0.04 1.89 1.91 1llqA1 ILE 362 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 1llqA1 ILE 362 HG13 -0.01 0.04 0.16 -0.04 1.21 1.36 1llqA1 ILE 362 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.88 1llqA1 ILE 362 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.87 1llqA1 ASP 363 H -0.02 0.01 -0.35 -0.55 8.40 7.48 1llqA1 ASP 363 HA 0.01 0.18 0.74 -0.75 4.63 4.79 1llqA1 ASP 363 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1llqA1 ASP 363 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1llqA1 GLY 364 H 0.01 0.27 -0.48 -0.55 8.43 7.69 1llqA1 GLY 364 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 1llqA1 GLY 364 HA3 0.04 0.05 0.40 -0.51 4.01 4.00 1llqA1 LEU 365 H 0.05 0.49 0.37 -0.55 8.37 8.74 1llqA1 LEU 365 HA 0.06 0.09 0.56 -0.75 4.35 4.31 1llqA1 LEU 365 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 1llqA1 LEU 365 HB3 0.06 -0.13 0.13 -0.04 1.64 1.65 1llqA1 LEU 365 HG 0.09 0.01 -0.19 -0.04 1.64 1.51 1llqA1 LEU 365 HD13 0.17 0.03 -0.04 -0.04 0.93 1.05 1llqA1 LEU 365 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1llqA1 VAL 366 H 0.04 0.46 0.27 -0.55 8.24 8.46 1llqA1 VAL 366 HA -0.00 0.10 0.84 -0.75 4.13 4.31 1llqA1 VAL 366 HB -0.04 0.05 0.26 -0.04 2.12 2.34 1llqA1 VAL 366 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1llqA1 VAL 366 HG23 -0.19 -0.01 -0.13 -0.04 0.95 0.58 1llqA1 THR 367 H 0.02 0.17 -0.01 -0.55 8.28 7.92 1llqA1 THR 367 HA 0.04 0.26 0.77 -0.75 4.39 4.69 1llqA1 THR 367 HB 0.03 -0.04 0.30 -0.04 4.32 4.57 1llqA1 THR 367 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 1llqA1 LYS 368 H 0.02 0.18 0.17 -0.55 8.42 8.23 1llqA1 LYS 368 HA 0.02 0.24 0.83 -0.75 4.32 4.65 1llqA1 LYS 368 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1llqA1 LYS 368 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1llqA1 LYS 368 HG2 0.01 0.11 -0.33 -0.04 1.46 1.21 1llqA1 LYS 368 HG3 0.01 -0.00 -0.68 -0.04 1.46 0.74 1llqA1 LYS 368 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 1llqA1 LYS 368 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 1llqA1 LYS 368 HE2 -0.01 0.25 -0.18 -0.04 2.99 3.00 1llqA1 LYS 368 HE3 -0.01 -0.20 -0.17 -0.04 2.99 2.58 1llqA1 ASN 369 H 0.02 0.07 0.07 -0.55 8.53 8.13 1llqA1 ASN 369 HA 0.01 0.11 0.35 -0.75 4.76 4.48 1llqA1 ASN 369 HB2 0.01 -0.02 0.03 -0.04 2.88 2.86 1llqA1 ASN 369 HB3 0.01 0.03 0.16 -0.04 2.79 2.94 1llqA1 ASN 369 HD21 0.02 0.06 0.02 -0.04 7.03 7.09 1llqA1 ASN 369 HD22 0.02 -0.02 0.07 -0.04 7.74 7.76 1llqA1 ARG 370 H 0.02 0.06 -1.58 -0.55 8.46 6.40 1llqA1 ARG 370 HA 0.02 0.02 0.27 -0.75 4.34 3.89 1llqA1 ARG 370 HB2 0.02 0.03 -0.13 -0.04 1.90 1.78 1llqA1 ARG 370 HB3 0.02 0.07 -0.11 -0.04 1.80 1.75 1llqA1 ARG 370 HG2 0.04 -0.09 -0.18 -0.04 1.67 1.39 1llqA1 ARG 370 HG3 0.02 0.01 -0.36 -0.04 1.67 1.30 1llqA1 ARG 370 HD2 0.02 0.04 -0.08 -0.04 3.22 3.16 1llqA1 ARG 370 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1llqA1 LYS 371 H 0.01 0.22 0.09 -0.55 8.42 8.19 1llqA1 LYS 371 HA 0.01 0.15 0.80 -0.75 4.32 4.53 1llqA1 LYS 371 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 1llqA1 LYS 371 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1llqA1 LYS 371 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1llqA1 LYS 371 HG3 0.01 0.10 -0.21 -0.04 1.46 1.31 1llqA1 LYS 371 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1llqA1 LYS 371 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1llqA1 LYS 371 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1llqA1 LYS 371 HE3 0.01 0.05 -0.02 -0.04 2.99 2.98 1llqA1 GLU 372 H 0.01 0.16 0.08 -0.55 8.60 8.30 1llqA1 GLU 372 HA 0.00 0.03 0.35 -0.75 4.29 3.93 1llqA1 GLU 372 HB2 0.00 0.14 -0.17 -0.04 2.09 2.02 1llqA1 GLU 372 HB3 0.00 -0.03 0.18 -0.04 1.99 2.10 1llqA1 GLU 372 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1llqA1 GLU 372 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.24 1llqA1 MET 373 H 0.01 0.11 -0.08 -0.55 8.47 7.97 1llqA1 MET 373 HA 0.04 0.19 0.85 -0.75 4.52 4.85 1llqA1 MET 373 HB2 0.10 -0.04 0.04 -0.04 2.15 2.21 1llqA1 MET 373 HB3 0.04 0.01 -0.19 -0.04 2.03 1.85 1llqA1 MET 373 HG2 0.03 -0.05 -0.15 -0.04 2.63 2.42 1llqA1 MET 373 HG3 0.06 0.07 -0.41 -0.04 2.56 2.24 1llqA1 MET 373 HE3 0.11 0.00 -0.27 -0.04 2.10 1.90 1llqA1 ASN 374 H 0.04 0.12 0.13 -0.55 8.53 8.27 1llqA1 ASN 374 HA -0.10 0.18 0.49 -0.75 4.76 4.58 1llqA1 ASN 374 HB2 -0.28 0.06 0.15 -0.04 2.88 2.77 1llqA1 ASN 374 HB3 -0.70 -0.06 0.16 -0.04 2.79 2.15 1llqA1 ASN 374 HD21 -0.27 0.00 0.01 -0.04 7.03 6.73 1llqA1 ASN 374 HD22 -0.24 0.01 0.03 -0.04 7.74 7.50 1llqA1 PRO 375 HA -0.01 0.12 0.40 -0.51 4.44 4.44 1llqA1 PRO 375 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 1llqA1 PRO 375 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1llqA1 PRO 375 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1llqA1 PRO 375 HG3 -0.03 0.11 0.12 -0.04 2.03 2.19 1llqA1 PRO 375 HD2 -0.11 0.05 0.21 -0.04 3.68 3.79 1llqA1 PRO 375 HD3 -0.06 0.21 0.29 -0.04 3.65 4.04 1llqA1 ARG 376 H -0.16 0.01 -0.42 -0.55 8.46 7.34 1llqA1 ARG 376 HA 0.01 0.18 0.56 -0.75 4.34 4.34 1llqA1 ARG 376 HB2 -0.27 -0.03 -0.04 -0.04 1.90 1.51 1llqA1 ARG 376 HB3 -0.10 0.06 0.02 -0.04 1.80 1.74 1llqA1 ARG 376 HG2 -0.15 0.08 -0.05 -0.04 1.67 1.51 1llqA1 ARG 376 HG3 -0.22 -0.10 -0.02 -0.04 1.67 1.29 1llqA1 ARG 376 HD2 -0.86 0.01 -0.04 -0.04 3.22 2.29 1llqA1 ARG 376 HD3 -0.53 -0.04 -0.04 -0.04 3.22 2.57 1llqA1 HIS 377 H -0.05 0.23 -0.19 -0.55 8.41 7.86 1llqA1 HIS 377 HA 0.07 0.12 0.48 -0.75 4.63 4.56 1llqA1 HIS 377 HB2 -0.01 0.13 0.14 -0.04 3.26 3.49 1llqA1 HIS 377 HB3 0.02 0.05 -0.01 -0.04 3.20 3.22 1llqA1 HIS 377 HD2 -0.16 0.05 -0.10 -0.04 6.97 6.72 1llqA1 HIS 377 HE1 -0.07 -0.04 0.09 -0.04 7.75 7.69 1llqA1 VAL 378 H 0.10 0.22 -0.25 -0.55 8.24 7.76 1llqA1 VAL 378 HA 0.06 0.04 0.29 -0.75 4.13 3.76 1llqA1 VAL 378 HB 0.03 0.14 0.07 -0.04 2.12 2.32 1llqA1 VAL 378 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1llqA1 VAL 378 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1llqA1 GLN 379 H 0.04 0.15 -0.27 -0.55 8.47 7.85 1llqA1 GLN 379 HA -0.09 0.07 0.40 -0.75 4.36 3.99 1llqA1 GLN 379 HB2 -0.25 0.02 0.14 -0.04 2.15 2.02 1llqA1 GLN 379 HB3 -0.09 -0.06 0.09 -0.04 2.02 1.92 1llqA1 GLN 379 HG2 0.04 0.06 -0.02 -0.04 2.40 2.45 1llqA1 GLN 379 HG3 -0.75 0.08 -0.26 -0.04 2.39 1.42 1llqA1 GLN 379 HE21 0.06 -0.06 0.02 -0.04 6.97 6.95 1llqA1 GLN 379 HE22 0.12 0.03 0.05 -0.04 7.69 7.85 1llqA1 PHE 380 H 0.20 0.49 -0.47 -0.55 8.34 8.00 1llqA1 PHE 380 HA -0.05 0.24 0.94 -0.75 4.62 5.00 1llqA1 PHE 380 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.16 1llqA1 PHE 380 HB3 -0.05 0.01 0.05 -0.04 3.06 3.04 1llqA1 PHE 380 HD2 -0.01 0.18 0.03 -0.04 7.28 7.45 1llqA1 PHE 380 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.25 1llqA1 PHE 380 HZ -0.02 -0.10 -0.26 -0.04 7.32 6.90 1llqA1 ALA 381 H 0.09 0.21 0.03 -0.55 8.40 8.19 1llqA1 ALA 381 HA 0.04 0.23 0.44 -0.75 4.34 4.29 1llqA1 ALA 381 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.21 1llqA1 LYS 382 H 0.02 0.34 0.41 -0.55 8.42 8.64 1llqA1 LYS 382 HA -0.03 0.25 0.94 -0.75 4.32 4.73 1llqA1 LYS 382 HB2 0.07 -0.12 0.08 -0.04 1.87 1.86 1llqA1 LYS 382 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 1llqA1 LYS 382 HG2 -0.15 0.22 -0.01 -0.04 1.46 1.47 1llqA1 LYS 382 HG3 -0.43 -0.08 -0.02 -0.04 1.46 0.89 1llqA1 LYS 382 HD2 -0.21 -0.09 0.01 -0.04 1.69 1.36 1llqA1 LYS 382 HD3 -0.13 0.04 -0.03 -0.04 1.68 1.52 1llqA1 LYS 382 HE2 -0.98 -0.06 -0.13 -0.04 2.99 1.78 1llqA1 LYS 382 HE3 -0.27 -0.16 0.10 -0.04 2.99 2.61 1llqA1 ASP 383 H 0.01 0.26 0.07 -0.55 8.40 8.18 1llqA1 ASP 383 HA 0.02 -0.03 0.57 -0.75 4.63 4.43 1llqA1 ASP 383 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 1llqA1 ASP 383 HB3 0.01 0.05 0.23 -0.04 2.70 2.95 1llqA1 MET 384 H 0.04 0.44 -0.11 -0.55 8.47 8.29 1llqA1 MET 384 HA 0.04 0.20 0.76 -0.75 4.52 4.76 1llqA1 MET 384 HB2 0.06 0.06 0.07 -0.04 2.15 2.31 1llqA1 MET 384 HB3 0.07 0.07 -0.14 -0.04 2.03 2.00 1llqA1 MET 384 HG2 0.09 -0.13 -0.33 -0.04 2.63 2.23 1llqA1 MET 384 HG3 0.10 0.00 -0.20 -0.04 2.56 2.43 1llqA1 MET 384 HE3 0.08 -0.00 -0.07 -0.04 2.10 2.07 1llqA1 PRO 385 HA 0.02 -0.01 0.58 -0.51 4.44 4.52 1llqA1 PRO 385 HB2 0.02 0.07 -0.03 -0.04 2.28 2.29 1llqA1 PRO 385 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1llqA1 PRO 385 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1llqA1 PRO 385 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1llqA1 PRO 385 HD2 0.04 0.13 0.18 -0.04 3.68 3.98 1llqA1 PRO 385 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1llqA1 GLU 386 H 0.02 0.08 0.19 -0.55 8.60 8.35 1llqA1 GLU 386 HA 0.03 0.04 0.43 -0.75 4.29 4.04 1llqA1 GLU 386 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1llqA1 GLU 386 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1llqA1 GLU 386 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1llqA1 GLU 386 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1llqA1 THR 387 H 0.04 0.20 0.29 -0.55 8.28 8.26 1llqA1 THR 387 HA 0.03 0.11 0.59 -0.75 4.39 4.36 1llqA1 THR 387 HB 0.02 0.21 -0.17 -0.04 4.32 4.34 1llqA1 THR 387 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 1llqA1 THR 388 H 0.03 0.14 0.18 -0.55 8.28 8.09 1llqA1 THR 388 HA 0.07 0.15 0.92 -0.75 4.39 4.78 1llqA1 THR 388 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1llqA1 THR 388 HG23 0.07 0.00 0.11 -0.04 1.22 1.36 1llqA1 SER 389 H 0.03 0.04 0.04 -0.55 8.46 8.03 1llqA1 SER 389 HA 0.03 0.16 0.68 -0.75 4.49 4.60 1llqA1 SER 389 HB2 0.01 0.10 0.09 -0.04 3.95 4.10 1llqA1 SER 389 HB3 0.00 0.03 0.12 -0.04 3.93 4.05 1llqA1 ILE 390 H -0.02 0.21 0.20 -0.55 8.25 8.09 1llqA1 ILE 390 HA -0.00 0.15 0.36 -0.75 4.18 3.94 1llqA1 ILE 390 HB -0.15 -0.11 0.18 -0.04 1.89 1.76 1llqA1 ILE 390 HG12 -0.28 0.02 0.01 -0.04 1.49 1.20 1llqA1 ILE 390 HG13 -0.15 -0.02 0.15 -0.04 1.21 1.15 1llqA1 ILE 390 HG23 -0.25 0.03 -0.11 -0.04 0.93 0.56 1llqA1 ILE 390 HD13 -0.78 0.01 0.08 -0.04 0.88 0.15 1llqA1 LEU 391 H -0.07 0.08 0.00 -0.55 8.37 7.83 1llqA1 LEU 391 HA -0.09 0.15 0.28 -0.75 4.35 3.93 1llqA1 LEU 391 HB2 -0.04 -0.08 0.03 -0.04 1.64 1.50 1llqA1 LEU 391 HB3 -0.05 0.12 -0.07 -0.04 1.64 1.60 1llqA1 LEU 391 HG -0.07 -0.09 0.06 -0.04 1.64 1.50 1llqA1 LEU 391 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.82 1llqA1 LEU 391 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.55 1llqA1 GLU 392 H -0.03 -0.04 -0.48 -0.55 8.60 7.51 1llqA1 GLU 392 HA -0.03 0.11 0.38 -0.75 4.29 3.99 1llqA1 GLU 392 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 1llqA1 GLU 392 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.97 1llqA1 GLU 392 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 1llqA1 GLU 392 HG3 -0.02 -0.09 -0.01 -0.04 2.34 2.19 1llqA1 VAL 393 H -0.03 0.40 -0.21 -0.55 8.24 7.86 1llqA1 VAL 393 HA -0.05 0.05 0.43 -0.75 4.13 3.80 1llqA1 VAL 393 HB -0.02 0.08 0.06 -0.04 2.12 2.20 1llqA1 VAL 393 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 1llqA1 VAL 393 HG23 0.04 0.07 -0.04 -0.04 0.95 0.98 1llqA1 ILE 394 H -0.08 0.56 -0.13 -0.55 8.25 8.05 1llqA1 ILE 394 HA -0.14 0.06 0.32 -0.75 4.18 3.67 1llqA1 ILE 394 HB -0.10 -0.01 0.05 -0.04 1.89 1.79 1llqA1 ILE 394 HG12 -0.15 0.05 -0.10 -0.04 1.49 1.25 1llqA1 ILE 394 HG13 -0.13 0.03 -0.16 -0.04 1.21 0.91 1llqA1 ILE 394 HG23 -0.11 0.02 -0.26 -0.04 0.93 0.53 1llqA1 ILE 394 HD13 -0.19 -0.04 -0.12 -0.04 0.88 0.49 1llqA1 ARG 395 H -0.07 0.39 -0.29 -0.55 8.46 7.93 1llqA1 ARG 395 HA -0.07 0.11 0.42 -0.75 4.34 4.04 1llqA1 ARG 395 HB2 -0.05 0.01 0.08 -0.04 1.90 1.89 1llqA1 ARG 395 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 1llqA1 ARG 395 HG2 -0.04 0.03 -0.11 -0.04 1.67 1.51 1llqA1 ARG 395 HG3 -0.04 0.03 0.01 -0.04 1.67 1.62 1llqA1 ARG 395 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1llqA1 ARG 395 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 1llqA1 ALA 396 H -0.07 0.38 -0.12 -0.55 8.40 8.04 1llqA1 ALA 396 HA -0.04 0.03 0.43 -0.75 4.34 4.00 1llqA1 ALA 396 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.39 1llqA1 ALA 397 H -0.21 0.41 -0.03 -0.55 8.40 8.02 1llqA1 ALA 397 HA -0.14 0.12 0.55 -0.75 4.34 4.13 1llqA1 ALA 397 HB3 -0.77 -0.02 -0.04 -0.04 1.41 0.54 1llqA1 ARG 398 H -0.14 0.13 -0.51 -0.55 8.46 7.38 1llqA1 ARG 398 HA -0.11 0.20 0.36 -0.75 4.34 4.03 1llqA1 ARG 398 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.88 1llqA1 ARG 398 HB3 -0.07 0.02 -0.04 -0.04 1.80 1.67 1llqA1 ARG 398 HG2 -0.06 -0.02 -0.75 -0.04 1.67 0.79 1llqA1 ARG 398 HG3 -0.06 0.03 0.07 -0.04 1.67 1.67 1llqA1 ARG 398 HD2 -0.04 0.00 0.01 -0.04 3.22 3.14 1llqA1 ARG 398 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1llqA1 PRO 399 HA -0.12 0.08 0.25 -0.51 4.44 4.14 1llqA1 PRO 399 HB2 -0.13 -0.01 -0.09 -0.04 2.28 2.01 1llqA1 PRO 399 HB3 -0.12 -0.03 -0.23 -0.04 2.02 1.60 1llqA1 PRO 399 HG2 -0.14 0.03 -0.17 -0.04 2.03 1.71 1llqA1 PRO 399 HG3 -0.14 -0.11 -0.13 -0.04 2.03 1.62 1llqA1 PRO 399 HD2 -0.15 0.19 0.15 -0.04 3.68 3.84 1llqA1 PRO 399 HD3 -0.23 0.03 -0.16 -0.04 3.65 3.24 1llqA1 GLY 400 H -0.22 0.77 0.45 -0.55 8.43 8.89 1llqA1 GLY 400 HA2 -0.13 0.23 0.78 -0.51 4.01 4.38 1llqA1 GLY 400 HA3 -0.20 -0.06 0.45 -0.51 4.01 3.68 1llqA1 ALA 401 H -0.23 0.29 0.27 -0.55 8.40 8.19 1llqA1 ALA 401 HA -0.15 0.20 0.83 -0.75 4.34 4.47 1llqA1 ALA 401 HB3 -0.14 -0.00 -0.06 -0.04 1.41 1.17 1llqA1 LEU 402 H -0.16 0.93 0.34 -0.55 8.37 8.94 1llqA1 LEU 402 HA -0.16 0.25 1.00 -0.75 4.35 4.69 1llqA1 LEU 402 HB2 -0.25 0.04 -0.03 -0.04 1.64 1.36 1llqA1 LEU 402 HB3 -0.25 0.04 0.17 -0.04 1.64 1.56 1llqA1 LEU 402 HG -0.51 -0.08 -0.31 -0.04 1.64 0.70 1llqA1 LEU 402 HD13 -0.26 0.05 -0.05 -0.04 0.93 0.64 1llqA1 LEU 402 HD23 -1.16 -0.01 -0.13 -0.04 0.89 -0.45 1llqA1 ILE 403 H -0.16 0.55 0.27 -0.55 8.25 8.37 1llqA1 ILE 403 HA 0.12 0.13 1.07 -0.75 4.18 4.75 1llqA1 ILE 403 HB -0.66 -0.03 0.04 -0.04 1.89 1.20 1llqA1 ILE 403 HG12 -0.30 0.02 -0.19 -0.04 1.49 0.98 1llqA1 ILE 403 HG13 -0.35 -0.02 -0.52 -0.04 1.21 0.27 1llqA1 ILE 403 HG23 0.20 -0.03 -0.24 -0.04 0.93 0.82 1llqA1 ILE 403 HD13 -0.68 0.01 -0.18 -0.04 0.88 -0.02 1llqA1 GLY 404 H 0.33 1.00 0.43 -0.55 8.43 9.64 1llqA1 GLY 404 HA2 0.38 0.18 0.99 -0.51 4.01 5.04 1llqA1 GLY 404 HA3 0.01 -0.01 0.50 -0.51 4.01 4.00 1llqA1 ALA 405 H 0.18 0.63 0.14 -0.55 8.40 8.80 1llqA1 ALA 405 HA 0.08 0.06 0.68 -0.75 4.34 4.41 1llqA1 ALA 405 HB3 0.14 -0.00 -0.03 -0.04 1.41 1.47 1llqA1 SER 406 H 0.02 0.32 0.04 -0.55 8.46 8.29 1llqA1 SER 406 HA -0.04 0.01 0.83 -0.75 4.49 4.54 1llqA1 SER 406 HB2 -0.18 -0.07 0.04 -0.04 3.95 3.69 1llqA1 SER 406 HB3 -0.21 0.13 -0.10 -0.04 3.93 3.71 1llqA1 THR 407 H -0.02 0.08 0.13 -0.55 8.28 7.91 1llqA1 THR 407 HA -0.00 0.06 0.30 -0.75 4.39 4.00 1llqA1 THR 407 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1llqA1 THR 407 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1llqA1 VAL 408 H 0.01 -0.09 -0.34 -0.55 8.24 7.27 1llqA1 VAL 408 HA 0.03 -0.05 0.32 -0.75 4.13 3.68 1llqA1 VAL 408 HB 0.13 0.09 -0.10 -0.04 2.12 2.19 1llqA1 VAL 408 HG13 0.07 -0.01 0.02 -0.04 0.97 1.01 1llqA1 VAL 408 HG23 0.18 -0.03 -0.03 -0.04 0.95 1.02 1llqA1 ARG 409 H 0.02 0.03 0.16 -0.55 8.46 8.12 1llqA1 ARG 409 HA 0.00 0.26 0.09 -0.75 4.34 3.94 1llqA1 ARG 409 HB2 0.02 0.14 0.12 -0.04 1.90 2.13 1llqA1 ARG 409 HB3 0.02 -0.10 0.08 -0.04 1.80 1.75 1llqA1 ARG 409 HG2 0.02 -0.06 -0.27 -0.04 1.67 1.32 1llqA1 ARG 409 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 1llqA1 ARG 409 HD2 0.02 0.37 0.08 -0.04 3.22 3.65 1llqA1 ARG 409 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 1llqA1 GLY 410 H -0.00 0.59 0.06 -0.55 8.43 8.53 1llqA1 GLY 410 HA2 0.00 0.10 0.15 -0.51 4.01 3.76 1llqA1 GLY 410 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 1llqA1 ALA 411 H -0.04 0.22 -0.63 -0.55 8.40 7.40 1llqA1 ALA 411 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1llqA1 ALA 411 HB3 0.09 -0.03 0.02 -0.04 1.41 1.45 1llqA1 PHE 412 H 0.05 0.65 -0.54 -0.55 8.34 7.94 1llqA1 PHE 412 HA -0.13 0.06 0.78 -0.75 4.62 4.57 1llqA1 PHE 412 HB2 -0.02 0.09 -0.15 -0.04 3.15 3.04 1llqA1 PHE 412 HB3 -0.04 0.02 -0.07 -0.04 3.06 2.93 1llqA1 PHE 412 HD2 -0.12 0.10 -0.48 -0.04 7.28 6.74 1llqA1 PHE 412 HE2 -0.18 0.05 -0.14 -0.04 7.38 7.07 1llqA1 PHE 412 HZ 0.14 0.00 -0.31 -0.04 7.32 7.12 1llqA1 ASN 413 H 0.05 0.14 -0.12 -0.55 8.53 8.05 1llqA1 ASN 413 HA 0.07 0.17 0.46 -0.75 4.76 4.71 1llqA1 ASN 413 HB2 -0.01 -0.07 0.16 -0.04 2.88 2.92 1llqA1 ASN 413 HB3 0.02 0.19 0.11 -0.04 2.79 3.06 1llqA1 ASN 413 HD21 -0.03 -0.06 0.06 -0.04 7.03 6.96 1llqA1 ASN 413 HD22 -0.01 0.13 0.06 -0.04 7.74 7.88 1llqA1 GLU 414 H -0.00 0.17 0.16 -0.55 8.60 8.38 1llqA1 GLU 414 HA -0.04 0.15 0.35 -0.75 4.29 4.00 1llqA1 GLU 414 HB2 -0.67 0.04 0.15 -0.04 2.09 1.57 1llqA1 GLU 414 HB3 -0.27 -0.07 0.15 -0.04 1.99 1.76 1llqA1 GLU 414 HG2 -0.39 0.01 -0.28 -0.04 2.34 1.64 1llqA1 GLU 414 HG3 -1.11 0.06 0.04 -0.04 2.34 1.29 1llqA1 GLU 415 H -0.10 0.04 -0.20 -0.55 8.60 7.80 1llqA1 GLU 415 HA -0.11 0.15 0.42 -0.75 4.29 3.99 1llqA1 GLU 415 HB2 -0.07 -0.09 0.08 -0.04 2.09 1.97 1llqA1 GLU 415 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 1llqA1 GLU 415 HG2 -0.08 0.08 0.02 -0.04 2.34 2.32 1llqA1 GLU 415 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.21 1llqA1 VAL 416 H -0.07 0.06 -0.17 -0.55 8.24 7.51 1llqA1 VAL 416 HA -0.11 -0.01 0.32 -0.75 4.13 3.58 1llqA1 VAL 416 HB -0.09 0.13 -0.02 -0.04 2.12 2.10 1llqA1 VAL 416 HG13 -0.32 0.02 -0.13 -0.04 0.97 0.50 1llqA1 VAL 416 HG23 -0.11 -0.03 0.09 -0.04 0.95 0.86 1llqA1 ILE 417 H -0.03 0.42 -0.38 -0.55 8.25 7.71 1llqA1 ILE 417 HA -0.07 0.04 0.39 -0.75 4.18 3.79 1llqA1 ILE 417 HB 0.13 0.05 0.02 -0.04 1.89 2.05 1llqA1 ILE 417 HG12 0.01 -0.04 -0.17 -0.04 1.49 1.25 1llqA1 ILE 417 HG13 0.06 0.07 -0.28 -0.04 1.21 1.02 1llqA1 ILE 417 HG23 0.05 0.06 -0.20 -0.04 0.93 0.79 1llqA1 ILE 417 HD13 0.09 -0.03 -0.26 -0.04 0.88 0.64 1llqA1 ARG 418 H -0.05 0.40 -0.09 -0.55 8.46 8.16 1llqA1 ARG 418 HA -0.03 0.16 0.45 -0.75 4.34 4.17 1llqA1 ARG 418 HB2 -0.08 0.05 0.28 -0.04 1.90 2.11 1llqA1 ARG 418 HB3 -0.06 -0.06 0.02 -0.04 1.80 1.66 1llqA1 ARG 418 HG2 -0.15 0.29 0.13 -0.04 1.67 1.90 1llqA1 ARG 418 HG3 -0.14 -0.18 -0.04 -0.04 1.67 1.27 1llqA1 ARG 418 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.09 1llqA1 ARG 418 HD3 -0.03 0.21 0.07 -0.04 3.22 3.42 1llqA1 ALA 419 H -0.07 0.59 -0.08 -0.55 8.40 8.29 1llqA1 ALA 419 HA -0.06 0.01 0.37 -0.75 4.34 3.90 1llqA1 ALA 419 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.30 1llqA1 MET 420 H -0.09 0.37 -0.22 -0.55 8.47 7.99 1llqA1 MET 420 HA -0.09 0.04 0.26 -0.75 4.52 3.98 1llqA1 MET 420 HB2 -0.08 0.13 0.06 -0.04 2.15 2.21 1llqA1 MET 420 HB3 -0.09 -0.01 -0.11 -0.04 2.03 1.79 1llqA1 MET 420 HG2 -0.17 0.16 0.04 -0.04 2.63 2.62 1llqA1 MET 420 HG3 -0.19 -0.10 -0.09 -0.04 2.56 2.15 1llqA1 MET 420 HE3 -0.14 -0.00 -0.30 -0.04 2.10 1.62 1llqA1 ALA 421 H -0.04 0.35 -0.34 -0.55 8.40 7.82 1llqA1 ALA 421 HA -0.02 0.17 0.46 -0.75 4.34 4.20 1llqA1 ALA 421 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1llqA1 GLU 422 H -0.04 0.36 -0.10 -0.55 8.60 8.28 1llqA1 GLU 422 HA -0.02 -0.02 0.35 -0.75 4.29 3.84 1llqA1 GLU 422 HB2 -0.04 0.14 0.20 -0.04 2.09 2.34 1llqA1 GLU 422 HB3 -0.03 -0.08 -0.02 -0.04 1.99 1.81 1llqA1 GLU 422 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.20 1llqA1 GLU 422 HG3 -0.03 0.20 0.07 -0.04 2.34 2.54 1llqA1 ILE 423 H -0.05 0.43 -0.15 -0.55 8.25 7.93 1llqA1 ILE 423 HA -0.04 -0.01 0.44 -0.75 4.18 3.81 1llqA1 ILE 423 HB -0.07 0.09 -0.04 -0.04 1.89 1.84 1llqA1 ILE 423 HG12 -0.05 -0.07 -0.03 -0.04 1.49 1.30 1llqA1 ILE 423 HG13 -0.06 0.06 0.02 -0.04 1.21 1.19 1llqA1 ILE 423 HG23 -0.06 -0.02 0.02 -0.04 0.93 0.83 1llqA1 ILE 423 HD13 -0.08 -0.05 -0.12 -0.04 0.88 0.60 1llqA1 ASN 424 H -0.04 0.36 -0.49 -0.55 8.53 7.81 1llqA1 ASN 424 HA -0.03 0.06 0.85 -0.75 4.76 4.88 1llqA1 ASN 424 HB2 -0.05 0.03 -0.10 -0.04 2.88 2.72 1llqA1 ASN 424 HB3 -0.04 -0.07 -0.09 -0.04 2.79 2.54 1llqA1 ASN 424 HD21 -0.09 0.39 -0.05 -0.04 7.03 7.24 1llqA1 ASN 424 HD22 -0.07 0.09 -0.02 -0.04 7.74 7.70 1llqA1 GLU 425 H -0.02 0.11 0.09 -0.55 8.60 8.24 1llqA1 GLU 425 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1llqA1 GLU 425 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1llqA1 GLU 425 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1llqA1 GLU 425 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1llqA1 GLU 425 HG3 -0.01 0.01 0.10 -0.04 2.34 2.40 1llqA1 ARG 426 H -0.01 0.08 -0.24 -0.55 8.46 7.74 1llqA1 ARG 426 HA 0.02 0.25 0.66 -0.75 4.34 4.52 1llqA1 ARG 426 HB2 0.01 -0.09 0.06 -0.04 1.90 1.85 1llqA1 ARG 426 HB3 0.04 0.06 -0.02 -0.04 1.80 1.83 1llqA1 ARG 426 HG2 0.02 -0.14 -0.35 -0.04 1.67 1.16 1llqA1 ARG 426 HG3 0.03 -0.03 -0.09 -0.04 1.67 1.54 1llqA1 ARG 426 HD2 0.04 0.20 0.14 -0.04 3.22 3.56 1llqA1 ARG 426 HD3 0.03 -0.12 -0.03 -0.04 3.22 3.06 1llqA1 PRO 427 HA -0.04 0.21 0.67 -0.51 4.44 4.77 1llqA1 PRO 427 HB2 -0.05 -0.11 -0.22 -0.04 2.28 1.86 1llqA1 PRO 427 HB3 -0.04 0.35 -0.25 -0.04 2.02 2.04 1llqA1 PRO 427 HG2 0.01 -0.17 0.01 -0.04 2.03 1.83 1llqA1 PRO 427 HG3 -0.01 0.03 -0.17 -0.04 2.03 1.83 1llqA1 PRO 427 HD2 0.02 0.08 -0.16 -0.04 3.68 3.58 1llqA1 PRO 427 HD3 -0.00 0.44 -0.24 -0.04 3.65 3.81 1llqA1 ILE 428 H -0.07 0.46 0.32 -0.55 8.25 8.41 1llqA1 ILE 428 HA 0.03 0.18 0.78 -0.75 4.18 4.40 1llqA1 ILE 428 HB -0.17 -0.13 0.25 -0.04 1.89 1.80 1llqA1 ILE 428 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 1llqA1 ILE 428 HG13 -0.05 0.17 0.08 -0.04 1.21 1.37 1llqA1 ILE 428 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.31 1llqA1 ILE 428 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 1llqA1 ILE 429 H 0.16 0.73 0.25 -0.55 8.25 8.84 1llqA1 ILE 429 HA 0.03 0.31 1.05 -0.75 4.18 4.82 1llqA1 ILE 429 HB 0.19 -0.03 0.01 -0.04 1.89 2.02 1llqA1 ILE 429 HG12 -0.08 0.02 -0.23 -0.04 1.49 1.16 1llqA1 ILE 429 HG13 0.00 0.04 -0.73 -0.04 1.21 0.49 1llqA1 ILE 429 HG23 0.19 -0.04 -0.22 -0.04 0.93 0.82 1llqA1 ILE 429 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 1llqA1 PHE 430 H 0.23 0.62 0.34 -0.55 8.34 8.98 1llqA1 PHE 430 HA -0.14 0.32 1.13 -0.75 4.62 5.17 1llqA1 PHE 430 HB2 0.04 -0.08 0.18 -0.04 3.15 3.25 1llqA1 PHE 430 HB3 0.02 -0.08 -0.07 -0.04 3.06 2.90 1llqA1 PHE 430 HD2 0.02 0.01 -0.48 -0.04 7.28 6.78 1llqA1 PHE 430 HE2 0.05 0.08 -0.22 -0.04 7.38 7.25 1llqA1 PHE 430 HZ -0.00 0.10 -0.35 -0.04 7.32 7.02 1llqA1 ALA 431 H -0.15 0.59 0.28 -0.55 8.40 8.57 1llqA1 ALA 431 HA 0.08 0.04 0.96 -0.75 4.34 4.66 1llqA1 ALA 431 HB3 0.21 -0.04 0.17 -0.04 1.41 1.71 1llqA1 LEU 432 H 0.10 0.57 0.20 -0.55 8.37 8.69 1llqA1 LEU 432 HA 0.03 -0.04 0.61 -0.75 4.35 4.19 1llqA1 LEU 432 HB2 0.11 0.33 0.18 -0.04 1.64 2.22 1llqA1 LEU 432 HB3 0.07 -0.10 -0.04 -0.04 1.64 1.54 1llqA1 LEU 432 HG 0.07 0.00 -0.11 -0.04 1.64 1.56 1llqA1 LEU 432 HD13 0.07 -0.00 -0.37 -0.04 0.93 0.58 1llqA1 LEU 432 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.89 1llqA1 SER 433 H 0.03 0.09 -0.03 -0.55 8.46 8.01 1llqA1 SER 433 HA 0.03 -0.10 0.25 -0.75 4.49 3.92 1llqA1 SER 433 HB2 0.01 -0.01 -0.16 -0.04 3.95 3.75 1llqA1 SER 433 HB3 0.01 0.11 -0.23 -0.04 3.93 3.78 1llqA1 ASN 434 H 0.01 0.05 0.15 -0.55 8.53 8.20 1llqA1 ASN 434 HA -0.00 0.15 0.82 -0.75 4.76 4.97 1llqA1 ASN 434 HB2 -0.00 -0.07 0.04 -0.04 2.88 2.80 1llqA1 ASN 434 HB3 -0.02 -0.01 0.01 -0.04 2.79 2.73 1llqA1 ASN 434 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1llqA1 ASN 434 HD22 0.02 -0.11 -0.01 -0.04 7.74 7.59 1llqA1 PRO 435 HA -0.05 0.13 0.32 -0.51 4.44 4.33 1llqA1 PRO 435 HB2 -0.05 -0.10 0.10 -0.04 2.28 2.19 1llqA1 PRO 435 HB3 -0.06 0.08 0.17 -0.04 2.02 2.17 1llqA1 PRO 435 HG2 -0.04 0.09 0.07 -0.04 2.03 2.11 1llqA1 PRO 435 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 1llqA1 PRO 435 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1llqA1 PRO 435 HD3 -0.02 0.21 0.14 -0.04 3.65 3.93 1llqA1 THR 436 H -0.13 0.22 0.14 -0.55 8.28 7.96 1llqA1 THR 436 HA -0.06 0.13 0.40 -0.75 4.39 4.11 1llqA1 THR 436 HB -0.39 0.01 0.06 -0.04 4.32 3.95 1llqA1 THR 436 HG23 -0.81 0.05 -0.03 -0.04 1.22 0.39 1llqA1 SER 437 H -0.03 0.05 -0.35 -0.55 8.46 7.59 1llqA1 SER 437 HA 0.04 0.11 0.43 -0.75 4.49 4.32 1llqA1 SER 437 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1llqA1 SER 437 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1llqA1 LYS 438 H 0.02 0.49 -0.68 -0.55 8.42 7.69 1llqA1 LYS 438 HA 0.02 0.15 0.78 -0.75 4.32 4.51 1llqA1 LYS 438 HB2 0.01 0.03 -0.59 -0.04 1.87 1.28 1llqA1 LYS 438 HB3 0.01 0.04 -0.03 -0.04 1.79 1.76 1llqA1 LYS 438 HG2 -0.00 -0.18 -0.38 -0.04 1.46 0.85 1llqA1 LYS 438 HG3 -0.00 0.17 -0.13 -0.04 1.46 1.45 1llqA1 LYS 438 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1llqA1 LYS 438 HD3 0.00 0.15 -0.21 -0.04 1.68 1.58 1llqA1 LYS 438 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.77 1llqA1 LYS 438 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1llqA1 ALA 439 H 0.09 0.22 -0.23 -0.55 8.40 7.93 1llqA1 ALA 439 HA 0.06 0.00 0.36 -0.75 4.34 4.00 1llqA1 ALA 439 HB3 0.27 0.04 0.13 -0.04 1.41 1.81 1llqA1 GLU 440 H -0.09 0.06 0.20 -0.55 8.60 8.22 1llqA1 GLU 440 HA -0.19 0.11 0.45 -0.75 4.29 3.90 1llqA1 GLU 440 HB2 -0.64 -0.02 0.14 -0.04 2.09 1.53 1llqA1 GLU 440 HB3 -1.75 -0.02 -0.02 -0.04 1.99 0.16 1llqA1 GLU 440 HG2 -0.93 -0.02 0.06 -0.04 2.34 1.41 1llqA1 GLU 440 HG3 -0.28 0.23 0.10 -0.04 2.34 2.36 1llqA1 CYS 441 H -0.01 0.23 -0.39 -0.55 8.50 7.79 1llqA1 CYS 441 HA -0.04 0.03 0.30 -0.75 4.58 4.12 1llqA1 CYS 441 HB2 -0.02 0.00 0.12 -0.04 2.97 3.03 1llqA1 CYS 441 HB3 0.14 0.15 -0.21 -0.04 2.97 3.01 1llqA1 THR 442 H -0.28 0.08 0.11 -0.55 8.28 7.65 1llqA1 THR 442 HA -0.95 0.31 0.92 -0.75 4.39 3.92 1llqA1 THR 442 HB -0.66 -0.03 0.19 -0.04 4.32 3.79 1llqA1 THR 442 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 1llqA1 ALA 443 H -1.16 0.21 0.15 -0.55 8.40 7.06 1llqA1 ALA 443 HA -1.53 0.15 0.38 -0.75 4.34 2.59 1llqA1 ALA 443 HB3 -0.16 0.05 0.08 -0.04 1.41 1.33 1llqA1 GLU 444 H -0.47 0.10 -0.03 -0.55 8.60 7.65 1llqA1 GLU 444 HA -1.19 0.11 0.34 -0.75 4.29 2.80 1llqA1 GLU 444 HB2 -0.40 -0.09 0.09 -0.04 2.09 1.65 1llqA1 GLU 444 HB3 -0.57 0.05 -0.07 -0.04 1.99 1.36 1llqA1 GLU 444 HG2 -0.85 0.04 0.04 -0.04 2.34 1.52 1llqA1 GLU 444 HG3 -0.25 0.04 0.03 -0.04 2.34 2.12 1llqA1 GLU 445 H -0.56 -0.03 -0.35 -0.55 8.60 7.12 1llqA1 GLU 445 HA -1.02 0.04 0.36 -0.75 4.29 2.92 1llqA1 GLU 445 HB2 -0.40 -0.03 0.10 -0.04 2.09 1.72 1llqA1 GLU 445 HB3 -0.35 0.10 -0.03 -0.04 1.99 1.67 1llqA1 GLU 445 HG2 -0.32 0.05 0.03 -0.04 2.34 2.06 1llqA1 GLU 445 HG3 -0.33 -0.07 0.03 -0.04 2.34 1.93 1llqA1 ALA 446 H -0.66 0.52 -0.21 -0.55 8.40 7.50 1llqA1 ALA 446 HA -0.25 0.04 0.26 -0.75 4.34 3.63 1llqA1 ALA 446 HB3 -0.64 0.01 -0.04 -0.04 1.41 0.70 1llqA1 TYR 447 H -0.52 0.48 -0.25 -0.55 8.29 7.45 1llqA1 TYR 447 HA -0.22 0.09 0.46 -0.75 4.56 4.13 1llqA1 TYR 447 HB2 -0.30 -0.02 0.08 -0.04 3.06 2.78 1llqA1 TYR 447 HB3 -0.23 -0.01 -0.11 -0.04 2.98 2.60 1llqA1 TYR 447 HD2 -0.17 -0.07 -0.18 -0.04 7.15 6.69 1llqA1 TYR 447 HE2 0.10 0.11 -0.09 -0.04 6.85 6.93 1llqA1 THR 448 H -0.29 0.56 0.05 -0.55 8.28 8.04 1llqA1 THR 448 HA 0.09 0.03 0.38 -0.75 4.39 4.14 1llqA1 THR 448 HB -0.54 0.04 0.15 -0.04 4.32 3.93 1llqA1 THR 448 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 1llqA1 PHE 449 H -0.31 0.52 -0.15 -0.55 8.34 7.83 1llqA1 PHE 449 HA -0.03 0.04 0.43 -0.75 4.62 4.29 1llqA1 PHE 449 HB2 -0.09 0.16 0.02 -0.04 3.15 3.20 1llqA1 PHE 449 HB3 -0.06 -0.02 0.15 -0.04 3.06 3.09 1llqA1 PHE 449 HD2 -0.06 0.02 -0.13 -0.04 7.28 7.07 1llqA1 PHE 449 HE2 -0.05 -0.04 0.00 -0.04 7.38 7.25 1llqA1 PHE 449 HZ -0.05 -0.03 0.01 -0.04 7.32 7.21 1llqA1 THR 450 H 0.06 0.29 -0.94 -0.55 8.28 7.15 1llqA1 THR 450 HA 0.04 0.21 0.72 -0.75 4.39 4.60 1llqA1 THR 450 HB 0.03 -0.01 0.22 -0.04 4.32 4.52 1llqA1 THR 450 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.02 1llqA1 ASN 451 H 0.07 0.43 0.11 -0.55 8.53 8.59 1llqA1 ASN 451 HA 0.06 -0.02 0.38 -0.75 4.76 4.42 1llqA1 ASN 451 HB2 0.02 0.23 -0.03 -0.04 2.88 3.06 1llqA1 ASN 451 HB3 0.02 -0.04 0.19 -0.04 2.79 2.92 1llqA1 ASN 451 HD21 0.02 -0.04 -0.11 -0.04 7.03 6.85 1llqA1 ASN 451 HD22 0.02 0.13 -0.23 -0.04 7.74 7.62 1llqA1 GLY 452 H 0.03 0.39 -0.41 -0.55 8.43 7.88 1llqA1 GLY 452 HA2 -0.21 -0.13 0.20 -0.51 4.01 3.36 1llqA1 GLY 452 HA3 -0.02 0.11 0.54 -0.51 4.01 4.13 1llqA1 ALA 453 H 0.05 0.38 -0.08 -0.55 8.40 8.20 1llqA1 ALA 453 HA 0.09 0.16 0.80 -0.75 4.34 4.63 1llqA1 ALA 453 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 1llqA1 ALA 454 H 0.09 -0.09 -0.02 -0.55 8.40 7.84 1llqA1 ALA 454 HA 0.07 0.22 0.40 -0.75 4.34 4.27 1llqA1 ALA 454 HB3 0.03 -0.04 -0.05 -0.04 1.41 1.31 1llqA1 LEU 455 H 0.11 0.67 0.19 -0.55 8.37 8.79 1llqA1 LEU 455 HA 0.24 0.16 0.75 -0.75 4.35 4.74 1llqA1 LEU 455 HB2 0.12 -0.10 0.11 -0.04 1.64 1.73 1llqA1 LEU 455 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.72 1llqA1 LEU 455 HG 0.10 0.11 -0.26 -0.04 1.64 1.54 1llqA1 LEU 455 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 1llqA1 LEU 455 HD23 0.13 0.02 -0.09 -0.04 0.89 0.91 1llqA1 TYR 456 H 0.29 0.26 0.03 -0.55 8.29 8.32 1llqA1 TYR 456 HA 0.16 0.45 1.08 -0.75 4.56 5.49 1llqA1 TYR 456 HB2 -0.28 -0.00 -0.13 -0.04 3.06 2.60 1llqA1 TYR 456 HB3 -0.33 -0.00 0.02 -0.04 2.98 2.63 1llqA1 TYR 456 HD2 -0.09 0.08 -0.12 -0.04 7.15 6.99 1llqA1 TYR 456 HE2 -0.10 -0.05 -0.16 -0.04 6.85 6.49 1llqA1 ALA 457 H -0.63 0.45 0.34 -0.55 8.40 8.01 1llqA1 ALA 457 HA -0.32 0.14 0.62 -0.75 4.34 4.03 1llqA1 ALA 457 HB3 -0.97 0.01 -0.18 -0.04 1.41 0.22 1llqA1 SER 458 H -0.23 0.60 0.21 -0.55 8.46 8.49 1llqA1 SER 458 HA -0.18 0.12 0.78 -0.75 4.49 4.45 1llqA1 SER 458 HB2 0.28 -0.08 0.27 -0.04 3.95 4.39 1llqA1 SER 458 HB3 0.06 -0.07 0.02 -0.04 3.93 3.90 1llqA1 GLY 459 H 0.04 0.43 0.31 -0.55 8.43 8.67 1llqA1 GLY 459 HA2 -0.03 -0.02 0.60 -0.51 4.01 4.05 1llqA1 GLY 459 HA3 0.01 0.24 0.35 -0.51 4.01 4.10 1llqA1 SER 460 H 0.03 0.12 0.01 -0.55 8.46 8.08 1llqA1 SER 460 HA -0.06 0.20 0.84 -0.75 4.49 4.72 1llqA1 SER 460 HB2 -0.25 0.00 -0.04 -0.04 3.95 3.61 1llqA1 SER 460 HB3 -0.17 0.04 0.10 -0.04 3.93 3.85 1llqA1 PRO 461 HA 0.03 0.12 0.46 -0.51 4.44 4.53 1llqA1 PRO 461 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1llqA1 PRO 461 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1llqA1 PRO 461 HG2 -0.03 0.04 0.06 -0.04 2.03 2.07 1llqA1 PRO 461 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.03 1llqA1 PRO 461 HD2 -0.10 0.05 0.20 -0.04 3.68 3.79 1llqA1 PRO 461 HD3 -0.06 0.12 0.23 -0.04 3.65 3.90 1llqA1 PHE 462 H 0.22 0.28 0.17 -0.55 8.34 8.46 1llqA1 PHE 462 HA 0.05 0.14 0.90 -0.75 4.62 4.96 1llqA1 PHE 462 HB2 0.14 0.06 0.10 -0.04 3.15 3.40 1llqA1 PHE 462 HB3 0.06 0.03 0.11 -0.04 3.06 3.22 1llqA1 PHE 462 HD2 0.08 0.10 0.05 -0.04 7.28 7.48 1llqA1 PHE 462 HE2 0.05 0.02 0.05 -0.04 7.38 7.46 1llqA1 PHE 462 HZ 0.03 0.09 0.09 -0.04 7.32 7.49 1llqA1 PRO 463 HA 0.13 0.07 0.51 -0.51 4.44 4.64 1llqA1 PRO 463 HB2 0.14 0.01 -0.01 -0.04 2.28 2.39 1llqA1 PRO 463 HB3 0.11 0.05 0.11 -0.04 2.02 2.24 1llqA1 PRO 463 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 1llqA1 PRO 463 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 1llqA1 PRO 463 HD2 0.27 0.00 0.21 -0.04 3.68 4.13 1llqA1 PRO 463 HD3 0.15 0.15 0.23 -0.04 3.65 4.14 1llqA1 ASN 464 H 0.13 0.06 0.19 -0.55 8.53 8.37 1llqA1 ASN 464 HA 0.23 0.13 0.67 -0.75 4.76 5.04 1llqA1 ASN 464 HB2 0.10 -0.11 0.15 -0.04 2.88 2.98 1llqA1 ASN 464 HB3 0.12 0.21 0.09 -0.04 2.79 3.17 1llqA1 ASN 464 HD21 0.08 -0.01 0.03 -0.04 7.03 7.09 1llqA1 ASN 464 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 1llqA1 PHE 465 H 0.35 0.32 0.31 -0.55 8.34 8.77 1llqA1 PHE 465 HA 0.08 0.12 0.83 -0.75 4.62 4.89 1llqA1 PHE 465 HB2 0.11 -0.06 -0.04 -0.04 3.15 3.12 1llqA1 PHE 465 HB3 0.17 0.05 0.02 -0.04 3.06 3.26 1llqA1 PHE 465 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.20 1llqA1 PHE 465 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1llqA1 PHE 465 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1llqA1 GLU 466 H -0.93 0.17 0.15 -0.55 8.60 7.45 1llqA1 GLU 466 HA -0.18 0.29 0.99 -0.75 4.29 4.64 1llqA1 GLU 466 HB2 -0.21 -0.06 0.10 -0.04 2.09 1.87 1llqA1 GLU 466 HB3 -0.15 -0.00 -0.12 -0.04 1.99 1.68 1llqA1 GLU 466 HG2 -0.07 0.05 -0.13 -0.04 2.34 2.15 1llqA1 GLU 466 HG3 -0.06 -0.02 -0.41 -0.04 2.34 1.80 1llqA1 LEU 467 H -0.01 0.81 0.19 -0.55 8.37 8.81 1llqA1 LEU 467 HA -0.20 0.08 1.05 -0.75 4.35 4.53 1llqA1 LEU 467 HB2 -0.06 -0.08 -0.22 -0.04 1.64 1.23 1llqA1 LEU 467 HB3 0.08 0.12 -0.00 -0.04 1.64 1.79 1llqA1 LEU 467 HG 0.08 0.08 -0.31 -0.04 1.64 1.44 1llqA1 LEU 467 HD13 0.16 -0.04 0.04 -0.04 0.93 1.05 1llqA1 LEU 467 HD23 0.13 -0.00 -0.34 -0.04 0.89 0.64 1llqA1 ASN 468 H -0.00 0.14 0.13 -0.55 8.53 8.25 1llqA1 ASN 468 HA 0.05 0.00 0.34 -0.75 4.76 4.40 1llqA1 ASN 468 HB2 0.16 0.25 0.17 -0.04 2.88 3.43 1llqA1 ASN 468 HB3 0.11 -0.00 0.21 -0.04 2.79 3.07 1llqA1 ASN 468 HD21 0.06 0.01 0.00 -0.04 7.03 7.06 1llqA1 ASN 468 HD22 0.05 -0.04 0.08 -0.04 7.74 7.79 1llqA1 GLY 469 H -0.01 0.03 -0.24 -0.55 8.43 7.66 1llqA1 GLY 469 HA2 -0.08 -0.04 0.24 -0.51 4.01 3.62 1llqA1 GLY 469 HA3 -0.11 0.15 0.53 -0.51 4.01 4.07 1llqA1 HIS 470 H 0.19 0.34 -0.64 -0.55 8.41 7.77 1llqA1 HIS 470 HA -0.14 0.13 0.83 -0.75 4.63 4.70 1llqA1 HIS 470 HB2 -0.05 0.08 0.07 -0.04 3.26 3.32 1llqA1 HIS 470 HB3 -0.33 0.08 0.03 -0.04 3.20 2.94 1llqA1 HIS 470 HD2 -0.08 0.02 0.02 -0.04 6.97 6.87 1llqA1 HIS 470 HE1 -0.00 -0.03 0.06 -0.04 7.75 7.72 1llqA1 THR 471 H -0.19 0.19 0.18 -0.55 8.28 7.91 1llqA1 THR 471 HA -0.10 0.10 0.98 -0.75 4.39 4.62 1llqA1 THR 471 HB -0.11 0.01 0.07 -0.04 4.32 4.25 1llqA1 THR 471 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1llqA1 TYR 472 H 0.09 0.84 0.40 -0.55 8.29 9.06 1llqA1 TYR 472 HA -0.07 0.31 0.97 -0.75 4.56 5.02 1llqA1 TYR 472 HB2 -0.34 -0.17 0.06 -0.04 3.06 2.58 1llqA1 TYR 472 HB3 -0.46 0.04 -0.04 -0.04 2.98 2.48 1llqA1 TYR 472 HD2 -0.32 -0.02 -0.20 -0.04 7.15 6.57 1llqA1 TYR 472 HE2 -0.12 0.12 -0.05 -0.04 6.85 6.75 1llqA1 LYS 473 H 0.15 0.85 0.18 -0.55 8.42 9.05 1llqA1 LYS 473 HA 0.19 0.07 0.94 -0.75 4.32 4.77 1llqA1 LYS 473 HB2 0.10 0.03 0.14 -0.04 1.87 2.10 1llqA1 LYS 473 HB3 0.12 -0.02 0.08 -0.04 1.79 1.93 1llqA1 LYS 473 HG2 0.09 -0.02 -0.05 -0.04 1.46 1.43 1llqA1 LYS 473 HG3 0.06 -0.02 -0.37 -0.04 1.46 1.09 1llqA1 LYS 473 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1llqA1 LYS 473 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.64 1llqA1 LYS 473 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.91 1llqA1 LYS 473 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 1llqA1 PRO 474 HA 0.32 0.20 0.44 -0.51 4.44 4.89 1llqA1 PRO 474 HB2 0.38 0.00 -0.04 -0.04 2.28 2.59 1llqA1 PRO 474 HB3 0.44 -0.01 0.05 -0.04 2.02 2.45 1llqA1 PRO 474 HG2 0.29 0.06 -0.03 -0.04 2.03 2.32 1llqA1 PRO 474 HG3 0.30 -0.06 -0.02 -0.04 2.03 2.21 1llqA1 PRO 474 HD2 0.28 0.09 0.15 -0.04 3.68 4.16 1llqA1 PRO 474 HD3 0.51 0.06 -0.11 -0.04 3.65 4.07 1llqA1 GLY 475 H 0.15 0.25 0.29 -0.55 8.43 8.57 1llqA1 GLY 475 HA2 0.14 0.20 0.77 -0.51 4.01 4.60 1llqA1 GLY 475 HA3 0.18 -0.02 0.41 -0.51 4.01 4.07 1llqA1 GLN 476 H -0.01 0.27 0.17 -0.55 8.47 8.35 1llqA1 GLN 476 HA -0.11 0.42 0.89 -0.75 4.36 4.81 1llqA1 GLN 476 HB2 0.00 -0.07 0.01 -0.04 2.15 2.06 1llqA1 GLN 476 HB3 -0.04 0.05 -0.18 -0.04 2.02 1.81 1llqA1 GLN 476 HG2 0.01 -0.05 -0.76 -0.04 2.40 1.55 1llqA1 GLN 476 HG3 0.05 0.16 -0.68 -0.04 2.39 1.87 1llqA1 GLN 476 HE21 0.07 0.01 -0.04 -0.04 6.97 6.97 1llqA1 GLN 476 HE22 0.10 0.14 -0.15 -0.04 7.69 7.75 1llqA1 GLY 477 H -0.22 0.56 0.06 -0.55 8.43 8.29 1llqA1 GLY 477 HA2 -0.95 0.20 0.48 -0.51 4.01 3.23 1llqA1 GLY 477 HA3 -0.23 -0.04 0.23 -0.51 4.01 3.46 1llqA1 ASN 478 H -0.07 0.51 -0.36 -0.55 8.53 8.07 1llqA1 ASN 478 HA 0.03 0.04 0.48 -0.75 4.76 4.56 1llqA1 ASN 478 HB2 -0.03 0.10 -0.00 -0.04 2.88 2.91 1llqA1 ASN 478 HB3 -0.17 0.03 0.04 -0.04 2.79 2.64 1llqA1 ASN 478 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1llqA1 ASN 478 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.73 1llqA1 ASN 479 H 0.14 0.18 0.17 -0.55 8.53 8.47 1llqA1 ASN 479 HA 0.18 0.15 0.30 -0.75 4.76 4.63 1llqA1 ASN 479 HB2 0.35 -0.00 0.07 -0.04 2.88 3.26 1llqA1 ASN 479 HB3 0.50 -0.05 -0.04 -0.04 2.79 3.15 1llqA1 ASN 479 HD21 0.15 0.01 -0.05 -0.04 7.03 7.10 1llqA1 ASN 479 HD22 0.23 -0.08 -0.16 -0.04 7.74 7.69 1llqA1 ALA 480 H 0.06 0.06 -0.39 -0.55 8.40 7.59 1llqA1 ALA 480 HA -1.14 0.01 0.24 -0.75 4.34 2.70 1llqA1 ALA 480 HB3 -0.16 0.03 -0.01 -0.04 1.41 1.22 1llqA1 TYR 481 H -0.01 0.39 -0.73 -0.55 8.29 7.39 1llqA1 TYR 481 HA -0.09 0.11 0.50 -0.75 4.56 4.32 1llqA1 TYR 481 HB2 -0.00 0.06 0.01 -0.04 3.06 3.08 1llqA1 TYR 481 HB3 0.04 0.02 -0.03 -0.04 2.98 2.97 1llqA1 TYR 481 HD2 -0.07 0.10 0.02 -0.04 7.15 7.15 1llqA1 TYR 481 HE2 -0.09 0.03 -0.13 -0.04 6.85 6.61 1llqA1 ILE 482 H -0.05 0.61 -0.04 -0.55 8.25 8.22 1llqA1 ILE 482 HA 0.03 0.29 1.02 -0.75 4.18 4.77 1llqA1 ILE 482 HB 0.17 -0.05 0.13 -0.04 1.89 2.10 1llqA1 ILE 482 HG12 0.15 -0.04 -0.28 -0.04 1.49 1.28 1llqA1 ILE 482 HG13 0.15 -0.04 -0.33 -0.04 1.21 0.95 1llqA1 ILE 482 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 1llqA1 ILE 482 HD13 0.09 0.06 -0.29 -0.04 0.88 0.71 1llqA1 PHE 483 H 0.13 0.20 0.06 -0.55 8.34 8.18 1llqA1 PHE 483 HA 0.07 0.02 0.23 -0.75 4.62 4.18 1llqA1 PHE 483 HB2 0.39 0.03 -0.05 -0.04 3.15 3.47 1llqA1 PHE 483 HB3 0.33 -0.11 0.03 -0.04 3.06 3.27 1llqA1 PHE 483 HD2 0.02 -0.02 -0.34 -0.04 7.28 6.90 1llqA1 PHE 483 HE2 0.12 -0.05 -0.23 -0.04 7.38 7.17 1llqA1 PHE 483 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 1llqA1 PRO 484 HA -0.14 0.03 0.34 -0.51 4.44 4.16 1llqA1 PRO 484 HB2 -0.16 0.13 -0.13 -0.04 2.28 2.07 1llqA1 PRO 484 HB3 -0.10 0.04 -0.21 -0.04 2.02 1.72 1llqA1 PRO 484 HG2 -0.48 0.33 -0.04 -0.04 2.03 1.80 1llqA1 PRO 484 HG3 -0.58 -0.08 -0.14 -0.04 2.03 1.19 1llqA1 PRO 484 HD2 -0.47 0.18 -0.63 -0.04 3.68 2.72 1llqA1 PRO 484 HD3 -2.00 -0.12 -0.14 -0.04 3.65 1.35 1llqA1 GLY 485 H -0.10 0.25 -0.21 -0.55 8.43 7.82 1llqA1 GLY 485 HA2 -0.02 0.12 0.45 -0.51 4.01 4.05 1llqA1 GLY 485 HA3 -0.03 0.08 0.32 -0.51 4.01 3.86 1llqA1 VAL 486 H -0.07 0.51 -0.19 -0.55 8.24 7.94 1llqA1 VAL 486 HA -0.15 0.04 0.27 -0.75 4.13 3.53 1llqA1 VAL 486 HB -0.19 -0.02 -0.08 -0.04 2.12 1.80 1llqA1 VAL 486 HG13 -0.66 -0.02 -0.23 -0.04 0.97 0.03 1llqA1 VAL 486 HG23 -0.21 0.03 -0.14 -0.04 0.95 0.58 1llqA1 ALA 487 H -0.06 0.59 -0.34 -0.55 8.40 8.05 1llqA1 ALA 487 HA 0.08 0.01 0.37 -0.75 4.34 4.05 1llqA1 ALA 487 HB3 -0.22 0.00 0.04 -0.04 1.41 1.20 1llqA1 LEU 488 H -0.02 0.60 -0.02 -0.55 8.37 8.38 1llqA1 LEU 488 HA 0.09 0.01 0.32 -0.75 4.35 4.02 1llqA1 LEU 488 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 1llqA1 LEU 488 HB3 0.03 0.04 0.18 -0.04 1.64 1.85 1llqA1 LEU 488 HG 0.07 -0.08 -0.20 -0.04 1.64 1.39 1llqA1 LEU 488 HD13 0.10 -0.01 -0.21 -0.04 0.93 0.77 1llqA1 LEU 488 HD23 0.04 0.12 -0.08 -0.04 0.89 0.92 1llqA1 GLY 489 H 0.04 0.60 -0.06 -0.55 8.43 8.47 1llqA1 GLY 489 HA2 0.29 0.01 0.35 -0.51 4.01 4.15 1llqA1 GLY 489 HA3 0.11 0.04 0.28 -0.51 4.01 3.93 1llqA1 THR 490 H 0.02 0.43 -0.40 -0.55 8.28 7.78 1llqA1 THR 490 HA 0.03 -0.07 0.35 -0.75 4.39 3.94 1llqA1 THR 490 HB 0.04 0.11 0.11 -0.04 4.32 4.54 1llqA1 THR 490 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.09 1llqA1 ILE 491 H 0.03 0.44 -0.26 -0.55 8.25 7.92 1llqA1 ILE 491 HA -0.08 0.13 0.59 -0.75 4.18 4.07 1llqA1 ILE 491 HB 0.02 0.06 0.18 -0.04 1.89 2.11 1llqA1 ILE 491 HG12 -0.02 0.13 0.03 -0.04 1.49 1.59 1llqA1 ILE 491 HG13 0.05 -0.00 0.04 -0.04 1.21 1.26 1llqA1 ILE 491 HG23 -0.39 -0.01 -0.15 -0.04 0.93 0.33 1llqA1 ILE 491 HD13 0.19 -0.06 -0.16 -0.04 0.88 0.81 1llqA1 LEU 492 H -0.05 0.63 0.12 -0.55 8.37 8.52 1llqA1 LEU 492 HA -0.20 0.07 0.37 -0.75 4.35 3.83 1llqA1 LEU 492 HB2 -0.40 -0.04 0.03 -0.04 1.64 1.19 1llqA1 LEU 492 HB3 -0.42 -0.01 -0.01 -0.04 1.64 1.16 1llqA1 LEU 492 HG 0.01 0.17 0.07 -0.04 1.64 1.84 1llqA1 LEU 492 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 1llqA1 LEU 492 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1llqA1 PHE 493 H 0.03 0.39 -0.29 -0.55 8.34 7.92 1llqA1 PHE 493 HA 0.05 0.22 0.82 -0.75 4.62 4.95 1llqA1 PHE 493 HB2 -0.07 0.10 -0.02 -0.04 3.15 3.12 1llqA1 PHE 493 HB3 -0.17 -0.09 0.07 -0.04 3.06 2.83 1llqA1 PHE 493 HD2 0.13 0.13 0.01 -0.04 7.28 7.51 1llqA1 PHE 493 HE2 0.13 -0.04 -0.11 -0.04 7.38 7.31 1llqA1 PHE 493 HZ 0.25 -0.05 -0.09 -0.04 7.32 7.39 1llqA1 GLN 494 H -0.02 0.30 -0.50 -0.55 8.47 7.70 1llqA1 GLN 494 HA -0.03 0.23 0.38 -0.75 4.36 4.18 1llqA1 GLN 494 HB2 0.01 -0.11 -0.12 -0.04 2.15 1.89 1llqA1 GLN 494 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1llqA1 GLN 494 HG2 -0.08 0.10 -0.01 -0.04 2.40 2.37 1llqA1 GLN 494 HG3 -0.05 0.09 -0.29 -0.04 2.39 2.09 1llqA1 GLN 494 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1llqA1 GLN 494 HE22 -0.02 0.10 -0.08 -0.04 7.69 7.64 1llqA1 ILE 495 H 0.01 0.35 0.02 -0.55 8.25 8.08 1llqA1 ILE 495 HA -0.04 0.11 0.49 -0.75 4.18 3.99 1llqA1 ILE 495 HB -0.01 -0.02 0.04 -0.04 1.89 1.86 1llqA1 ILE 495 HG12 -0.04 -0.02 -0.14 -0.04 1.49 1.25 1llqA1 ILE 495 HG13 0.05 0.08 -0.11 -0.04 1.21 1.18 1llqA1 ILE 495 HG23 -0.02 -0.08 -0.19 -0.04 0.93 0.60 1llqA1 ILE 495 HD13 -0.03 -0.03 -0.20 -0.04 0.88 0.58 1llqA1 ARG 496 H -0.06 0.50 0.33 -0.55 8.46 8.67 1llqA1 ARG 496 HA -0.19 0.10 0.32 -0.75 4.34 3.81 1llqA1 ARG 496 HB2 -0.10 -0.08 0.08 -0.04 1.90 1.77 1llqA1 ARG 496 HB3 -0.30 -0.04 0.03 -0.04 1.80 1.45 1llqA1 ARG 496 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.61 1llqA1 ARG 496 HG3 -0.05 0.43 0.26 -0.04 1.67 2.28 1llqA1 ARG 496 HD2 0.02 -0.06 0.06 -0.04 3.22 3.20 1llqA1 ARG 496 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 1llqA1 HIS 497 H 0.00 0.12 -0.10 -0.55 8.41 7.89 1llqA1 HIS 497 HA 0.05 0.21 0.70 -0.75 4.63 4.84 1llqA1 HIS 497 HB2 0.02 -0.14 -0.04 -0.04 3.26 3.07 1llqA1 HIS 497 HB3 0.03 0.07 0.03 -0.04 3.20 3.29 1llqA1 HIS 497 HD2 0.00 -0.10 -0.15 -0.04 6.97 6.69 1llqA1 HIS 497 HE1 -0.03 -0.20 -0.88 -0.04 7.75 6.60 1llqA1 VAL 498 H 0.15 0.31 0.18 -0.55 8.24 8.33 1llqA1 VAL 498 HA -0.06 0.09 0.77 -0.75 4.13 4.16 1llqA1 VAL 498 HB 0.06 0.02 0.14 -0.04 2.12 2.30 1llqA1 VAL 498 HG13 -0.64 -0.02 -0.11 -0.04 0.97 0.16 1llqA1 VAL 498 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 1llqA1 ASP 499 H -0.03 0.15 0.15 -0.55 8.40 8.13 1llqA1 ASP 499 HA 0.09 0.27 0.89 -0.75 4.63 5.13 1llqA1 ASP 499 HB2 0.04 -0.13 0.13 -0.04 2.71 2.71 1llqA1 ASP 499 HB3 0.05 0.18 -0.04 -0.04 2.70 2.85 1llqA1 ASN 500 H 0.01 0.23 0.14 -0.55 8.53 8.36 1llqA1 ASN 500 HA 0.18 0.05 0.34 -0.75 4.76 4.58 1llqA1 ASN 500 HB2 -0.52 0.03 0.10 -0.04 2.88 2.44 1llqA1 ASN 500 HB3 -0.35 0.05 0.01 -0.04 2.79 2.46 1llqA1 ASN 500 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1llqA1 ASN 500 HD22 -0.09 0.04 0.04 -0.04 7.74 7.69 1llqA1 ASP 501 H -0.07 0.12 -0.18 -0.55 8.40 7.73 1llqA1 ASP 501 HA -0.02 0.09 0.33 -0.75 4.63 4.27 1llqA1 ASP 501 HB2 0.02 0.01 0.00 -0.04 2.71 2.70 1llqA1 ASP 501 HB3 0.00 0.10 0.00 -0.04 2.70 2.76 1llqA1 LEU 502 H -0.12 0.14 -0.33 -0.55 8.37 7.52 1llqA1 LEU 502 HA -0.31 0.09 0.36 -0.75 4.35 3.74 1llqA1 LEU 502 HB2 -0.35 0.11 0.11 -0.04 1.64 1.46 1llqA1 LEU 502 HB3 -0.32 0.04 -0.02 -0.04 1.64 1.30 1llqA1 LEU 502 HG -0.07 -0.12 0.05 -0.04 1.64 1.46 1llqA1 LEU 502 HD13 -0.10 -0.03 0.11 -0.04 0.93 0.88 1llqA1 LEU 502 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1llqA1 PHE 503 H -0.07 0.33 -0.15 -0.55 8.34 7.89 1llqA1 PHE 503 HA -0.10 0.02 0.37 -0.75 4.62 4.16 1llqA1 PHE 503 HB2 -0.09 0.09 0.13 -0.04 3.15 3.25 1llqA1 PHE 503 HB3 -0.05 -0.03 -0.02 -0.04 3.06 2.92 1llqA1 PHE 503 HD2 -0.09 0.01 -0.21 -0.04 7.28 6.95 1llqA1 PHE 503 HE2 -0.23 0.02 -0.22 -0.04 7.38 6.91 1llqA1 PHE 503 HZ -0.52 -0.04 -0.17 -0.04 7.32 6.56 1llqA1 LEU 504 H 0.02 0.65 -0.18 -0.55 8.37 8.31 1llqA1 LEU 504 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 1llqA1 LEU 504 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1llqA1 LEU 504 HB3 0.01 0.08 -0.03 -0.04 1.64 1.65 1llqA1 LEU 504 HG 0.07 0.02 -0.04 -0.04 1.64 1.64 1llqA1 LEU 504 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1llqA1 LEU 504 HD23 0.22 -0.02 -0.14 -0.04 0.89 0.91 1llqA1 LEU 505 H -0.12 0.67 -0.07 -0.55 8.37 8.29 1llqA1 LEU 505 HA -0.08 0.01 0.34 -0.75 4.35 3.87 1llqA1 LEU 505 HB2 -0.31 -0.01 0.07 -0.04 1.64 1.34 1llqA1 LEU 505 HB3 -0.22 0.16 0.15 -0.04 1.64 1.70 1llqA1 LEU 505 HG -0.10 -0.03 -0.06 -0.04 1.64 1.41 1llqA1 LEU 505 HD13 -0.23 0.01 -0.21 -0.04 0.93 0.46 1llqA1 LEU 505 HD23 -0.09 -0.01 -0.42 -0.04 0.89 0.33 1llqA1 ALA 506 H -0.07 0.45 -0.37 -0.55 8.40 7.86 1llqA1 ALA 506 HA -0.03 0.02 0.39 -0.75 4.34 3.97 1llqA1 ALA 506 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1llqA1 ALA 507 H 0.04 0.58 -0.04 -0.55 8.40 8.44 1llqA1 ALA 507 HA 0.06 -0.00 0.38 -0.75 4.34 4.02 1llqA1 ALA 507 HB3 0.06 0.00 0.08 -0.04 1.41 1.50 1llqA1 LYS 508 H 0.01 0.70 -0.11 -0.55 8.42 8.46 1llqA1 LYS 508 HA 0.01 -0.01 0.32 -0.75 4.32 3.89 1llqA1 LYS 508 HB2 -0.01 0.12 0.06 -0.04 1.87 2.01 1llqA1 LYS 508 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1llqA1 LYS 508 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 1llqA1 LYS 508 HG3 0.01 0.17 0.03 -0.04 1.46 1.63 1llqA1 LYS 508 HD2 0.02 -0.07 -0.13 -0.04 1.69 1.47 1llqA1 LYS 508 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 1llqA1 LYS 508 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 1llqA1 LYS 508 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1llqA1 LYS 509 H -0.00 0.38 -0.47 -0.55 8.42 7.78 1llqA1 LYS 509 HA 0.00 -0.00 0.41 -0.75 4.32 3.98 1llqA1 LYS 509 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1llqA1 LYS 509 HB3 0.00 0.12 0.18 -0.04 1.79 2.05 1llqA1 LYS 509 HG2 0.00 -0.06 -0.18 -0.04 1.46 1.18 1llqA1 LYS 509 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.20 1llqA1 LYS 509 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 1llqA1 LYS 509 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1llqA1 LYS 509 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 1llqA1 LYS 509 HE3 -0.00 0.04 -0.13 -0.04 2.99 2.86 1llqA1 VAL 510 H 0.02 0.65 0.05 -0.55 8.24 8.41 1llqA1 VAL 510 HA 0.02 -0.03 0.38 -0.75 4.13 3.75 1llqA1 VAL 510 HB 0.02 0.10 0.19 -0.04 2.12 2.39 1llqA1 VAL 510 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1llqA1 VAL 510 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 1llqA1 ALA 511 H -0.01 0.64 -0.10 -0.55 8.40 8.38 1llqA1 ALA 511 HA -0.08 0.03 0.35 -0.75 4.34 3.89 1llqA1 ALA 511 HB3 -0.03 0.03 0.03 -0.04 1.41 1.41 1llqA1 SER 512 H -0.01 0.51 -0.24 -0.55 8.46 8.18 1llqA1 SER 512 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 1llqA1 SER 512 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 1llqA1 SER 512 HB3 0.00 0.09 0.15 -0.04 3.93 4.13 1llqA1 CYS 513 H -0.00 0.50 -0.60 -0.55 8.50 7.85 1llqA1 CYS 513 HA 0.01 0.08 0.70 -0.75 4.58 4.63 1llqA1 CYS 513 HB2 0.02 0.17 0.12 -0.04 2.97 3.24 1llqA1 CYS 513 HB3 0.03 -0.18 0.13 -0.04 2.97 2.91 1llqA1 VAL 514 H -0.02 0.63 -0.21 -0.55 8.24 8.09 1llqA1 VAL 514 HA 0.00 -0.14 0.43 -0.75 4.13 3.67 1llqA1 VAL 514 HB -0.03 0.10 0.09 -0.04 2.12 2.24 1llqA1 VAL 514 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.69 1llqA1 VAL 514 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.69 1llqA1 THR 515 H 0.02 -0.00 0.19 -0.55 8.28 7.93 1llqA1 THR 515 HA 0.01 0.21 0.42 -0.75 4.39 4.28 1llqA1 THR 515 HB 0.01 -0.13 0.20 -0.04 4.32 4.37 1llqA1 THR 515 HG23 0.02 0.06 0.10 -0.04 1.22 1.36 1llqA1 GLU 516 H 0.01 0.15 0.18 -0.55 8.60 8.40 1llqA1 GLU 516 HA 0.01 0.24 0.49 -0.75 4.29 4.27 1llqA1 GLU 516 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1llqA1 GLU 516 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1llqA1 GLU 516 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1llqA1 GLU 516 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1llqA1 ASP 517 H 0.01 0.02 -0.09 -0.55 8.40 7.80 1llqA1 ASP 517 HA 0.00 0.18 0.50 -0.75 4.63 4.56 1llqA1 ASP 517 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 1llqA1 ASP 517 HB3 0.00 0.06 -0.02 -0.04 2.70 2.71 1llqA1 SER 518 H 0.02 0.01 -0.18 -0.55 8.46 7.76 1llqA1 SER 518 HA 0.03 0.05 0.33 -0.75 4.49 4.14 1llqA1 SER 518 HB2 0.02 0.10 0.01 -0.04 3.95 4.05 1llqA1 SER 518 HB3 0.04 0.10 0.01 -0.04 3.93 4.05 1llqA1 LEU 519 H 0.02 0.13 -0.81 -0.55 8.37 7.15 1llqA1 LEU 519 HA 0.03 0.21 0.53 -0.75 4.35 4.37 1llqA1 LEU 519 HB2 0.01 0.18 0.03 -0.04 1.64 1.82 1llqA1 LEU 519 HB3 0.01 0.05 -0.00 -0.04 1.64 1.66 1llqA1 LEU 519 HG 0.03 -0.04 -0.01 -0.04 1.64 1.57 1llqA1 LEU 519 HD13 0.02 0.02 -0.08 -0.04 0.93 0.84 1llqA1 LEU 519 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1llqA1 LYS 520 H 0.01 0.33 -0.28 -0.55 8.42 7.92 1llqA1 LYS 520 HA -0.00 0.14 0.64 -0.75 4.32 4.35 1llqA1 LYS 520 HB2 -0.01 0.02 0.20 -0.04 1.87 2.04 1llqA1 LYS 520 HB3 -0.02 -0.06 0.23 -0.04 1.79 1.90 1llqA1 LYS 520 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1llqA1 LYS 520 HG3 0.00 0.40 0.14 -0.04 1.46 1.96 1llqA1 LYS 520 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.56 1llqA1 LYS 520 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1llqA1 LYS 520 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1llqA1 LYS 520 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 1llqA1 VAL 521 H 0.01 0.13 -0.70 -0.55 8.24 7.13 1llqA1 VAL 521 HA -0.15 0.33 0.88 -0.75 4.13 4.45 1llqA1 VAL 521 HB 0.02 0.02 0.03 -0.04 2.12 2.15 1llqA1 VAL 521 HG13 -0.02 -0.08 0.04 -0.04 0.97 0.87 1llqA1 VAL 521 HG23 -0.03 0.06 -0.19 -0.04 0.95 0.75 1llqA1 GLY 522 H 0.06 0.32 -0.18 -0.55 8.43 8.08 1llqA1 GLY 522 HA2 0.19 0.12 0.26 -0.51 4.01 4.08 1llqA1 GLY 522 HA3 0.31 0.02 0.44 -0.51 4.01 4.27 1llqA1 ARG 523 H 0.09 0.38 -0.08 -0.55 8.46 8.29 1llqA1 ARG 523 HA 0.14 0.03 0.81 -0.75 4.34 4.56 1llqA1 ARG 523 HB2 0.09 -0.01 0.10 -0.04 1.90 2.04 1llqA1 ARG 523 HB3 0.07 -0.08 0.09 -0.04 1.80 1.83 1llqA1 ARG 523 HG2 0.11 0.26 0.06 -0.04 1.67 2.07 1llqA1 ARG 523 HG3 0.14 -0.05 0.06 -0.04 1.67 1.78 1llqA1 ARG 523 HD2 0.10 0.02 0.03 -0.04 3.22 3.33 1llqA1 ARG 523 HD3 0.09 -0.13 -0.00 -0.04 3.22 3.13 1llqA1 VAL 524 H 0.06 0.12 0.14 -0.55 8.24 8.01 1llqA1 VAL 524 HA -0.07 0.25 0.68 -0.75 4.13 4.24 1llqA1 VAL 524 HB -0.21 0.02 0.13 -0.04 2.12 2.02 1llqA1 VAL 524 HG13 0.07 0.03 -0.23 -0.04 0.97 0.80 1llqA1 VAL 524 HG23 -0.07 -0.01 -0.13 -0.04 0.95 0.71 1llqA1 TYR 525 H 0.05 0.14 -0.20 -0.55 8.29 7.73 1llqA1 TYR 525 HA -0.22 0.24 0.69 -0.75 4.56 4.52 1llqA1 TYR 525 HB2 -0.09 -0.19 0.06 -0.04 3.06 2.81 1llqA1 TYR 525 HB3 -0.46 0.09 0.02 -0.04 2.98 2.60 1llqA1 TYR 525 HD2 -0.42 -0.07 -0.13 -0.04 7.15 6.50 1llqA1 TYR 525 HE2 -0.26 0.01 -0.15 -0.04 6.85 6.41 1llqA1 PRO 526 HA 0.06 0.02 0.43 -0.51 4.44 4.44 1llqA1 PRO 526 HB2 0.15 0.01 -0.10 -0.04 2.28 2.30 1llqA1 PRO 526 HB3 0.07 0.07 0.04 -0.04 2.02 2.15 1llqA1 PRO 526 HG2 0.01 0.12 -0.03 -0.04 2.03 2.08 1llqA1 PRO 526 HG3 -0.01 0.08 -0.29 -0.04 2.03 1.76 1llqA1 PRO 526 HD2 -0.30 0.04 0.06 -0.04 3.68 3.44 1llqA1 PRO 526 HD3 -0.15 0.21 0.04 -0.04 3.65 3.72 1llqA1 GLN 527 H 0.10 0.11 0.15 -0.55 8.47 8.28 1llqA1 GLN 527 HA 0.14 0.14 0.54 -0.75 4.36 4.42 1llqA1 GLN 527 HB2 0.07 -0.00 0.13 -0.04 2.15 2.30 1llqA1 GLN 527 HB3 0.06 -0.10 0.08 -0.04 2.02 2.03 1llqA1 GLN 527 HG2 0.07 0.07 0.06 -0.04 2.40 2.56 1llqA1 GLN 527 HG3 0.07 0.01 0.10 -0.04 2.39 2.53 1llqA1 GLN 527 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1llqA1 GLN 527 HE22 0.05 0.02 0.03 -0.04 7.69 7.75 1llqA1 LEU 528 H 0.09 0.18 0.17 -0.55 8.37 8.26 1llqA1 LEU 528 HA -0.08 0.14 0.33 -0.75 4.35 3.98 1llqA1 LEU 528 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.62 1llqA1 LEU 528 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.54 1llqA1 LEU 528 HG 0.03 0.04 0.10 -0.04 1.64 1.77 1llqA1 LEU 528 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1llqA1 LEU 528 HD23 -0.32 0.01 -0.02 -0.04 0.89 0.52 1llqA1 LYS 529 H 0.03 0.05 -0.26 -0.55 8.42 7.68 1llqA1 LYS 529 HA -0.01 0.15 0.45 -0.75 4.32 4.15 1llqA1 LYS 529 HB2 -0.01 0.10 0.16 -0.04 1.87 2.09 1llqA1 LYS 529 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 1llqA1 LYS 529 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.33 1llqA1 LYS 529 HG3 0.02 0.07 -0.27 -0.04 1.46 1.23 1llqA1 LYS 529 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 1llqA1 LYS 529 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1llqA1 LYS 529 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1llqA1 LYS 529 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1llqA1 GLU 530 H 0.05 0.55 -0.50 -0.55 8.60 8.15 1llqA1 GLU 530 HA 0.02 0.17 0.87 -0.75 4.29 4.59 1llqA1 GLU 530 HB2 0.08 0.17 0.09 -0.04 2.09 2.38 1llqA1 GLU 530 HB3 0.05 -0.01 0.17 -0.04 1.99 2.16 1llqA1 GLU 530 HG2 0.04 -0.11 -0.04 -0.04 2.34 2.19 1llqA1 GLU 530 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1llqA1 ILE 531 H 0.00 0.43 -0.20 -0.55 8.25 7.93 1llqA1 ILE 531 HA 0.04 0.05 0.43 -0.75 4.18 3.94 1llqA1 ILE 531 HB -0.07 0.06 0.12 -0.04 1.89 1.96 1llqA1 ILE 531 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.35 1llqA1 ILE 531 HG13 -0.08 0.04 0.09 -0.04 1.21 1.23 1llqA1 ILE 531 HG23 -0.11 0.07 -0.04 -0.04 0.93 0.82 1llqA1 ILE 531 HD13 -0.43 0.01 -0.11 -0.04 0.88 0.31 1llqA1 ARG 532 H -0.00 0.13 -0.18 -0.55 8.46 7.86 1llqA1 ARG 532 HA -0.01 0.40 0.48 -0.75 4.34 4.46 1llqA1 ARG 532 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.92 1llqA1 ARG 532 HB3 -0.00 0.01 -0.08 -0.04 1.80 1.69 1llqA1 ARG 532 HG2 0.00 0.02 -0.18 -0.04 1.67 1.48 1llqA1 ARG 532 HG3 -0.00 -0.01 0.11 -0.04 1.67 1.73 1llqA1 ARG 532 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1llqA1 ARG 532 HD3 0.02 0.14 0.04 -0.04 3.22 3.37 1llqA1 GLU 533 H 0.01 0.12 -0.14 -0.55 8.60 8.04 1llqA1 GLU 533 HA 0.01 0.08 0.43 -0.75 4.29 4.05 1llqA1 GLU 533 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 1llqA1 GLU 533 HB3 0.02 0.09 0.13 -0.04 1.99 2.19 1llqA1 GLU 533 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1llqA1 GLU 533 HG3 0.02 0.01 -0.17 -0.04 2.34 2.16 1llqA1 ILE 534 H 0.03 0.45 -0.18 -0.55 8.25 8.00 1llqA1 ILE 534 HA 0.03 0.03 0.41 -0.75 4.18 3.89 1llqA1 ILE 534 HB 0.05 0.05 0.17 -0.04 1.89 2.13 1llqA1 ILE 534 HG12 0.05 -0.00 0.02 -0.04 1.49 1.51 1llqA1 ILE 534 HG13 0.05 0.16 0.08 -0.04 1.21 1.46 1llqA1 ILE 534 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 1llqA1 ILE 534 HD13 0.13 -0.03 -0.11 -0.04 0.88 0.82 1llqA1 SER 535 H 0.01 0.69 -0.15 -0.55 8.46 8.47 1llqA1 SER 535 HA -0.01 -0.13 0.43 -0.75 4.49 4.02 1llqA1 SER 535 HB2 -0.00 0.26 0.24 -0.04 3.95 4.40 1llqA1 SER 535 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.85 1llqA1 ILE 536 H 0.02 0.47 -0.23 -0.55 8.25 7.96 1llqA1 ILE 536 HA 0.04 0.05 0.44 -0.75 4.18 3.96 1llqA1 ILE 536 HB 0.02 0.11 0.17 -0.04 1.89 2.15 1llqA1 ILE 536 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 1llqA1 ILE 536 HG13 0.01 0.23 0.07 -0.04 1.21 1.48 1llqA1 ILE 536 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.77 1llqA1 ILE 536 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1llqA1 GLN 537 H 0.02 0.55 -0.14 -0.55 8.47 8.36 1llqA1 GLN 537 HA 0.03 -0.05 0.40 -0.75 4.36 3.98 1llqA1 GLN 537 HB2 0.02 0.18 0.20 -0.04 2.15 2.51 1llqA1 GLN 537 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 1llqA1 GLN 537 HG2 0.02 0.23 0.09 -0.04 2.40 2.71 1llqA1 GLN 537 HG3 0.02 -0.02 0.00 -0.04 2.39 2.35 1llqA1 GLN 537 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.88 1llqA1 GLN 537 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1llqA1 ILE 538 H 0.01 0.65 -0.14 -0.55 8.25 8.22 1llqA1 ILE 538 HA -0.01 0.01 0.39 -0.75 4.18 3.81 1llqA1 ILE 538 HB -0.01 0.10 0.09 -0.04 1.89 2.03 1llqA1 ILE 538 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 1llqA1 ILE 538 HG13 0.01 0.38 0.05 -0.04 1.21 1.61 1llqA1 ILE 538 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1llqA1 ILE 538 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 1llqA1 ALA 539 H 0.04 0.60 -0.17 -0.55 8.40 8.32 1llqA1 ALA 539 HA 0.08 -0.05 0.41 -0.75 4.34 4.03 1llqA1 ALA 539 HB3 0.16 0.05 0.09 -0.04 1.41 1.67 1llqA1 VAL 540 H 0.07 0.60 -0.12 -0.55 8.24 8.23 1llqA1 VAL 540 HA 0.01 0.02 0.36 -0.75 4.13 3.77 1llqA1 VAL 540 HB 0.04 0.15 0.13 -0.04 2.12 2.40 1llqA1 VAL 540 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.81 1llqA1 VAL 540 HG23 0.10 0.05 -0.07 -0.04 0.95 0.98 1llqA1 GLU 541 H -0.00 0.61 -0.15 -0.55 8.60 8.51 1llqA1 GLU 541 HA -0.01 -0.04 0.39 -0.75 4.29 3.89 1llqA1 GLU 541 HB2 -0.01 0.13 0.12 -0.04 2.09 2.30 1llqA1 GLU 541 HB3 -0.03 0.08 0.06 -0.04 1.99 2.06 1llqA1 GLU 541 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 1llqA1 GLU 541 HG3 -0.02 -0.07 -0.07 -0.04 2.34 2.13 1llqA1 MET 542 H -0.05 0.70 -0.21 -0.55 8.47 8.36 1llqA1 MET 542 HA -0.06 -0.06 0.37 -0.75 4.52 4.01 1llqA1 MET 542 HB2 -0.05 0.17 0.08 -0.04 2.15 2.32 1llqA1 MET 542 HB3 -0.07 -0.07 -0.06 -0.04 2.03 1.79 1llqA1 MET 542 HG2 -0.14 -0.12 -0.03 -0.04 2.63 2.30 1llqA1 MET 542 HG3 -0.08 0.22 -0.01 -0.04 2.56 2.65 1llqA1 MET 542 HE3 -0.17 -0.01 -0.08 -0.04 2.10 1.80 1llqA1 ALA 543 H -0.24 0.40 -0.44 -0.55 8.40 7.58 1llqA1 ALA 543 HA -0.58 0.04 0.44 -0.75 4.34 3.48 1llqA1 ALA 543 HB3 -0.96 0.05 0.12 -0.04 1.41 0.58 1llqA1 LYS 544 H -0.07 0.53 0.05 -0.55 8.42 8.37 1llqA1 LYS 544 HA 0.06 0.02 0.37 -0.75 4.32 4.01 1llqA1 LYS 544 HB2 0.03 0.08 0.17 -0.04 1.87 2.12 1llqA1 LYS 544 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1llqA1 LYS 544 HG2 0.01 -0.04 0.06 -0.04 1.46 1.46 1llqA1 LYS 544 HG3 -0.01 0.22 0.12 -0.04 1.46 1.75 1llqA1 LYS 544 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1llqA1 LYS 544 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1llqA1 LYS 544 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1llqA1 LYS 544 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1llqA1 TYR 545 H 0.11 0.51 -0.18 -0.55 8.29 8.18 1llqA1 TYR 545 HA -0.02 0.00 0.36 -0.75 4.56 4.15 1llqA1 TYR 545 HB2 -0.03 0.05 0.09 -0.04 3.06 3.12 1llqA1 TYR 545 HB3 -0.06 0.10 0.06 -0.04 2.98 3.03 1llqA1 TYR 545 HD2 -0.03 0.05 -0.14 -0.04 7.15 6.99 1llqA1 TYR 545 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 1llqA1 CYS 546 H -0.01 0.53 -0.28 -0.55 8.50 8.19 1llqA1 CYS 546 HA -0.07 0.00 0.60 -0.75 4.58 4.36 1llqA1 CYS 546 HB2 -0.23 0.19 0.17 -0.04 2.97 3.06 1llqA1 CYS 546 HB3 -0.17 -0.17 -0.03 -0.04 2.97 2.57 1llqA1 TYR 547 H -0.06 0.80 0.06 -0.55 8.29 8.54 1llqA1 TYR 547 HA -0.01 0.05 0.57 -0.75 4.56 4.41 1llqA1 TYR 547 HB2 -0.06 0.09 0.12 -0.04 3.06 3.17 1llqA1 TYR 547 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.93 1llqA1 TYR 547 HD2 -0.06 -0.03 -0.04 -0.04 7.15 6.99 1llqA1 TYR 547 HE2 0.02 0.12 -0.04 -0.04 6.85 6.91 1llqA1 LYS 548 H -0.02 0.34 -0.36 -0.55 8.42 7.83 1llqA1 LYS 548 HA -0.00 0.05 0.51 -0.75 4.32 4.12 1llqA1 LYS 548 HB2 -0.04 0.05 0.10 -0.04 1.87 1.94 1llqA1 LYS 548 HB3 -0.18 0.15 0.14 -0.04 1.79 1.85 1llqA1 LYS 548 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 1llqA1 LYS 548 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1llqA1 LYS 548 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 1llqA1 LYS 548 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1llqA1 LYS 548 HE2 -0.33 0.12 0.04 -0.04 2.99 2.77 1llqA1 LYS 548 HE3 -0.23 -0.02 -0.05 -0.04 2.99 2.65 1llqA1 ASN 549 H -0.15 0.28 -0.13 -0.55 8.53 7.98 1llqA1 ASN 549 HA -0.08 0.20 0.90 -0.75 4.76 5.03 1llqA1 ASN 549 HB2 -0.10 -0.04 0.15 -0.04 2.88 2.85 1llqA1 ASN 549 HB3 -0.26 -0.02 0.04 -0.04 2.79 2.52 1llqA1 ASN 549 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1llqA1 ASN 549 HD22 -0.09 -0.06 0.01 -0.04 7.74 7.56 1llqA1 GLY 550 H -0.01 0.19 -0.56 -0.55 8.43 7.50 1llqA1 GLY 550 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 1llqA1 GLY 550 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1llqA1 THR 551 H -0.06 0.39 0.04 -0.55 8.28 8.10 1llqA1 THR 551 HA -0.01 0.25 0.97 -0.75 4.39 4.85 1llqA1 THR 551 HB 0.01 -0.12 0.16 -0.04 4.32 4.33 1llqA1 THR 551 HG23 0.02 0.04 -0.11 -0.04 1.22 1.12 1llqA1 ALA 552 H -0.14 0.13 -0.09 -0.55 8.40 7.75 1llqA1 ALA 552 HA -0.11 0.10 0.51 -0.75 4.34 4.09 1llqA1 ALA 552 HB3 -0.61 -0.00 -0.03 -0.04 1.41 0.73 1llqA1 ASN 553 H -0.02 0.65 0.21 -0.55 8.53 8.83 1llqA1 ASN 553 HA 0.05 0.06 0.49 -0.75 4.76 4.60 1llqA1 ASN 553 HB2 -0.01 0.38 0.23 -0.04 2.88 3.44 1llqA1 ASN 553 HB3 0.02 -0.08 -0.03 -0.04 2.79 2.66 1llqA1 ASN 553 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 1llqA1 ASN 553 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1llqA1 LEU 554 H 0.08 0.43 -0.19 -0.55 8.37 8.15 1llqA1 LEU 554 HA 0.09 -0.01 0.34 -0.75 4.35 4.02 1llqA1 LEU 554 HB2 0.05 0.06 -0.01 -0.04 1.64 1.70 1llqA1 LEU 554 HB3 0.26 -0.10 0.05 -0.04 1.64 1.82 1llqA1 LEU 554 HG 0.04 0.07 -0.40 -0.04 1.64 1.30 1llqA1 LEU 554 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1llqA1 LEU 554 HD23 -0.18 0.03 -0.04 -0.04 0.89 0.65 1llqA1 TYR 555 H 0.18 0.16 0.22 -0.55 8.29 8.29 1llqA1 TYR 555 HA 0.09 0.05 0.84 -0.75 4.56 4.78 1llqA1 TYR 555 HB2 0.05 0.11 -0.05 -0.04 3.06 3.13 1llqA1 TYR 555 HB3 0.03 -0.03 0.13 -0.04 2.98 3.07 1llqA1 TYR 555 HD2 0.03 0.03 -0.05 -0.04 7.15 7.12 1llqA1 TYR 555 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1llqA1 PRO 556 HA -0.48 0.08 0.35 -0.51 4.44 3.88 1llqA1 PRO 556 HB2 -0.38 0.03 0.03 -0.04 2.28 1.92 1llqA1 PRO 556 HB3 -1.04 -0.02 0.06 -0.04 2.02 0.97 1llqA1 PRO 556 HG2 -0.23 0.06 -0.24 -0.04 2.03 1.58 1llqA1 PRO 556 HG3 -0.28 -0.03 -0.01 -0.04 2.03 1.66 1llqA1 PRO 556 HD2 -0.18 0.11 0.37 -0.04 3.68 3.94 1llqA1 PRO 556 HD3 -0.40 0.04 -0.02 -0.04 3.65 3.23 1llqA1 GLN 557 H -0.28 0.04 0.08 -0.55 8.47 7.77 1llqA1 GLN 557 HA -0.51 0.17 0.39 -0.75 4.36 3.65 1llqA1 GLN 557 HB2 -1.28 0.01 0.11 -0.04 2.15 0.96 1llqA1 GLN 557 HB3 -0.45 -0.08 0.10 -0.04 2.02 1.55 1llqA1 GLN 557 HG2 -0.39 0.22 -0.24 -0.04 2.40 1.95 1llqA1 GLN 557 HG3 -1.43 -0.02 -0.00 -0.04 2.39 0.90 1llqA1 GLN 557 HE21 -0.09 -0.07 -0.02 -0.04 6.97 6.75 1llqA1 GLN 557 HE22 -0.13 0.07 -0.05 -0.04 7.69 7.54 1llqA1 PRO 558 HA -0.06 0.04 0.36 -0.51 4.44 4.27 1llqA1 PRO 558 HB2 -0.05 -0.10 -0.25 -0.04 2.28 1.84 1llqA1 PRO 558 HB3 -0.40 0.11 0.01 -0.04 2.02 1.70 1llqA1 PRO 558 HG2 0.12 -0.10 -0.03 -0.04 2.03 1.98 1llqA1 PRO 558 HG3 -0.48 0.10 -0.02 -0.04 2.03 1.58 1llqA1 PRO 558 HD2 0.10 0.04 0.17 -0.04 3.68 3.95 1llqA1 PRO 558 HD3 -0.19 0.33 0.10 -0.04 3.65 3.85 1llqA1 GLU 559 H 0.10 0.13 0.09 -0.55 8.60 8.37 1llqA1 GLU 559 HA -0.00 0.10 0.36 -0.75 4.29 3.99 1llqA1 GLU 559 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 1llqA1 GLU 559 HB3 0.09 -0.07 0.07 -0.04 1.99 2.04 1llqA1 GLU 559 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1llqA1 GLU 559 HG3 -0.01 0.04 0.04 -0.04 2.34 2.36 1llqA1 ASP 560 H 0.29 0.14 -0.12 -0.55 8.40 8.17 1llqA1 ASP 560 HA 0.10 0.18 0.83 -0.75 4.63 4.99 1llqA1 ASP 560 HB2 0.14 0.05 -0.03 -0.04 2.71 2.83 1llqA1 ASP 560 HB3 0.33 0.03 0.13 -0.04 2.70 3.15 1llqA1 LEU 561 H 0.09 0.29 -0.00 -0.55 8.37 8.19 1llqA1 LEU 561 HA 0.22 0.14 0.29 -0.75 4.35 4.25 1llqA1 LEU 561 HB2 0.08 -0.08 0.13 -0.04 1.64 1.73 1llqA1 LEU 561 HB3 0.13 0.03 -0.00 -0.04 1.64 1.77 1llqA1 LEU 561 HG 0.04 0.11 0.00 -0.04 1.64 1.74 1llqA1 LEU 561 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1llqA1 LEU 561 HD23 0.11 0.01 -0.04 -0.04 0.89 0.93 1llqA1 GLU 562 H 0.09 0.11 -0.06 -0.55 8.60 8.19 1llqA1 GLU 562 HA 0.09 0.11 0.39 -0.75 4.29 4.13 1llqA1 GLU 562 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 1llqA1 GLU 562 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1llqA1 GLU 562 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 1llqA1 GLU 562 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 1llqA1 LYS 563 H 0.12 0.06 -0.33 -0.55 8.42 7.71 1llqA1 LYS 563 HA 0.09 0.08 0.42 -0.75 4.32 4.15 1llqA1 LYS 563 HB2 0.29 0.06 0.05 -0.04 1.87 2.23 1llqA1 LYS 563 HB3 0.28 0.07 -0.03 -0.04 1.79 2.07 1llqA1 LYS 563 HG2 0.11 0.03 -0.03 -0.04 1.46 1.53 1llqA1 LYS 563 HG3 0.13 -0.11 -0.02 -0.04 1.46 1.42 1llqA1 LYS 563 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.77 1llqA1 LYS 563 HD3 0.16 0.06 -0.04 -0.04 1.68 1.83 1llqA1 LYS 563 HE2 0.07 0.02 -0.03 -0.04 2.99 3.02 1llqA1 LYS 563 HE3 0.08 -0.04 -0.02 -0.04 2.99 2.97 1llqA1 TYR 564 H 0.02 0.41 -0.14 -0.55 8.29 8.03 1llqA1 TYR 564 HA -0.79 0.10 0.39 -0.75 4.56 3.51 1llqA1 TYR 564 HB2 -1.02 -0.09 0.03 -0.04 3.06 1.95 1llqA1 TYR 564 HB3 -0.19 0.06 0.11 -0.04 2.98 2.91 1llqA1 TYR 564 HD2 -0.28 -0.02 -0.06 -0.04 7.15 6.75 1llqA1 TYR 564 HE2 -0.44 0.02 -0.09 -0.04 6.85 6.30 1llqA1 VAL 565 H 0.03 0.44 -0.16 -0.55 8.24 8.00 1llqA1 VAL 565 HA -0.31 0.09 0.43 -0.75 4.13 3.59 1llqA1 VAL 565 HB 0.06 0.03 0.12 -0.04 2.12 2.29 1llqA1 VAL 565 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 1llqA1 VAL 565 HG23 0.29 0.05 -0.05 -0.04 0.95 1.19 1llqA1 ARG 566 H -0.02 0.49 -0.08 -0.55 8.46 8.30 1llqA1 ARG 566 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1llqA1 ARG 566 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 1llqA1 ARG 566 HB3 0.01 -0.04 0.05 -0.04 1.80 1.79 1llqA1 ARG 566 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1llqA1 ARG 566 HG3 0.03 0.27 0.12 -0.04 1.67 2.04 1llqA1 ARG 566 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.13 1llqA1 ARG 566 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1llqA1 ALA 567 H -0.10 0.29 -0.51 -0.55 8.40 7.54 1llqA1 ALA 567 HA -0.01 0.04 0.56 -0.75 4.34 4.17 1llqA1 ALA 567 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 1llqA1 GLN 568 H -0.18 0.23 -0.37 -0.55 8.47 7.59 1llqA1 GLN 568 HA -0.08 0.16 0.83 -0.75 4.36 4.52 1llqA1 GLN 568 HB2 -0.24 0.03 0.16 -0.04 2.15 2.07 1llqA1 GLN 568 HB3 -0.00 -0.11 0.03 -0.04 2.02 1.90 1llqA1 GLN 568 HG2 -0.69 0.25 0.01 -0.04 2.40 1.92 1llqA1 GLN 568 HG3 -0.81 -0.11 -0.02 -0.04 2.39 1.41 1llqA1 GLN 568 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.93 1llqA1 GLN 568 HE22 -0.15 0.07 -0.07 -0.04 7.69 7.50 1llqA1 VAL 569 H -0.06 0.21 -0.04 -0.55 8.24 7.80 1llqA1 VAL 569 HA -0.02 0.20 0.46 -0.75 4.13 4.01 1llqA1 VAL 569 HB -0.00 -0.08 0.15 -0.04 2.12 2.15 1llqA1 VAL 569 HG13 -0.01 0.05 0.06 -0.04 0.97 1.03 1llqA1 VAL 569 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87 1llqA1 TYR 570 H 0.04 0.31 0.15 -0.55 8.29 8.25 1llqA1 TYR 570 HA -0.17 0.05 0.37 -0.75 4.56 4.05 1llqA1 TYR 570 HB2 -0.23 0.10 -0.18 -0.04 3.06 2.71 1llqA1 TYR 570 HB3 -0.16 -0.03 -0.04 -0.04 2.98 2.70 1llqA1 TYR 570 HD2 -0.20 0.03 -0.09 -0.04 7.15 6.85 1llqA1 TYR 570 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.69 1llqA1 ASN 571 H -0.69 0.21 0.12 -0.55 8.53 7.63 1llqA1 ASN 571 HA -0.26 0.09 0.84 -0.75 4.76 4.68 1llqA1 ASN 571 HB2 -0.15 0.17 -0.04 -0.04 2.88 2.81 1llqA1 ASN 571 HB3 -0.23 0.05 0.13 -0.04 2.79 2.70 1llqA1 ASN 571 HD21 -0.09 -0.08 -0.07 -0.04 7.03 6.75 1llqA1 ASN 571 HD22 -0.11 0.08 -0.04 -0.04 7.74 7.64 1llqA1 THR 572 H -0.26 0.17 0.05 -0.55 8.28 7.70 1llqA1 THR 572 HA -0.34 0.11 0.38 -0.75 4.39 3.79 1llqA1 THR 572 HB -0.05 0.03 0.03 -0.04 4.32 4.29 1llqA1 THR 572 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1llqA1 GLU 573 H -0.20 0.02 -0.40 -0.55 8.60 7.47 1llqA1 GLU 573 HA -0.22 -0.05 0.45 -0.75 4.29 3.72 1llqA1 GLU 573 HB2 -0.10 0.06 -0.03 -0.04 2.09 1.98 1llqA1 GLU 573 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 1llqA1 GLU 573 HG2 -0.11 -0.06 -0.01 -0.04 2.34 2.12 1llqA1 GLU 573 HG3 -0.07 0.05 -0.00 -0.04 2.34 2.28 1llqA1 TYR 574 H -0.16 -0.04 0.16 -0.55 8.29 7.70 1llqA1 TYR 574 HA -0.07 0.11 0.46 -0.75 4.56 4.31 1llqA1 TYR 574 HB2 -0.05 -0.11 0.14 -0.04 3.06 3.00 1llqA1 TYR 574 HB3 -0.08 0.10 -0.02 -0.04 2.98 2.94 1llqA1 TYR 574 HD2 -0.07 0.04 0.02 -0.04 7.15 7.10 1llqA1 TYR 574 HE2 -0.06 -0.05 -0.03 -0.04 6.85 6.68 1llqA1 GLU 575 H 0.08 0.17 0.18 -0.55 8.60 8.49 1llqA1 GLU 575 HA 0.01 0.15 0.87 -0.75 4.29 4.56 1llqA1 GLU 575 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 1llqA1 GLU 575 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 1llqA1 GLU 575 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.17 1llqA1 GLU 575 HG3 -0.04 0.13 -0.17 -0.04 2.34 2.21 1llqA1 GLU 576 H -0.02 0.14 0.14 -0.55 8.60 8.31 1llqA1 GLU 576 HA 0.03 -0.01 0.57 -0.75 4.29 4.13 1llqA1 GLU 576 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1llqA1 GLU 576 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1llqA1 GLU 576 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1llqA1 GLU 576 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1llqA1 LEU 577 H 0.05 0.02 0.20 -0.55 8.37 8.10 1llqA1 LEU 577 HA 0.02 0.34 0.90 -0.75 4.35 4.85 1llqA1 LEU 577 HB2 0.11 -0.09 0.08 -0.04 1.64 1.69 1llqA1 LEU 577 HB3 0.06 0.03 0.19 -0.04 1.64 1.88 1llqA1 LEU 577 HG 0.07 0.05 -0.10 -0.04 1.64 1.62 1llqA1 LEU 577 HD13 0.22 0.01 0.05 -0.04 0.93 1.17 1llqA1 LEU 577 HD23 0.04 0.05 -0.00 -0.04 0.89 0.94 1llqA1 ILE 578 H 0.01 -0.01 0.00 -0.55 8.25 7.70 1llqA1 ILE 578 HA -0.04 0.18 0.80 -0.75 4.18 4.36 1llqA1 ILE 578 HB -0.08 -0.05 0.09 -0.04 1.89 1.80 1llqA1 ILE 578 HG12 -0.10 0.11 -0.06 -0.04 1.49 1.40 1llqA1 ILE 578 HG13 -0.01 -0.14 -0.09 -0.04 1.21 0.93 1llqA1 ILE 578 HG23 -0.26 0.06 -0.07 -0.04 0.93 0.62 1llqA1 ILE 578 HD13 -0.16 -0.01 -0.02 -0.04 0.88 0.64 1llqA1 ASN 579 H -0.02 0.13 0.09 -0.55 8.53 8.18 1llqA1 ASN 579 HA 0.05 0.02 0.24 -0.75 4.76 4.32 1llqA1 ASN 579 HB2 -0.02 -0.05 0.02 -0.04 2.88 2.79 1llqA1 ASN 579 HB3 0.02 0.13 -0.07 -0.04 2.79 2.83 1llqA1 ASN 579 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 1llqA1 ASN 579 HD22 0.07 0.02 0.03 -0.04 7.74 7.82 1llqA1 ALA 580 H 0.15 0.11 0.15 -0.55 8.40 8.26 1llqA1 ALA 580 HA 0.08 0.08 0.69 -0.75 4.34 4.44 1llqA1 ALA 580 HB3 0.23 -0.00 0.11 -0.04 1.41 1.70 1llqA1 THR 581 H 0.04 0.12 0.19 -0.55 8.28 8.08 1llqA1 THR 581 HA -0.05 0.23 0.86 -0.75 4.39 4.68 1llqA1 THR 581 HB -0.09 0.01 0.02 -0.04 4.32 4.22 1llqA1 THR 581 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.03 1llqA1 TYR 582 H -0.30 0.28 0.12 -0.55 8.29 7.84 1llqA1 TYR 582 HA 0.00 0.06 0.62 -0.75 4.56 4.49 1llqA1 TYR 582 HB2 0.05 0.17 -0.09 -0.04 3.06 3.15 1llqA1 TYR 582 HB3 -0.00 -0.02 -0.29 -0.04 2.98 2.63 1llqA1 TYR 582 HD2 0.13 0.12 -0.33 -0.04 7.15 7.04 1llqA1 TYR 582 HE2 0.31 0.00 -0.05 -0.04 6.85 7.07 1llqA1 ASP 583 H 0.16 0.60 0.03 -0.55 8.40 8.63 1llqA1 ASP 583 HA 0.07 0.05 0.50 -0.75 4.63 4.49 1llqA1 ASP 583 HB2 0.14 -0.12 -0.02 -0.04 2.71 2.68 1llqA1 ASP 583 HB3 0.17 0.06 0.04 -0.04 2.70 2.93 1llqA1 TRP 584 H 0.25 0.14 0.14 -0.55 7.97 7.95 1llqA1 TRP 584 HA 0.09 0.23 0.72 -0.75 4.62 4.90 1llqA1 TRP 584 HB2 -0.01 -0.03 -0.01 -0.04 3.23 3.14 1llqA1 TRP 584 HB3 0.00 0.03 -0.05 -0.04 3.23 3.17 1llqA1 TRP 584 HD1 0.21 0.19 -0.27 -0.04 7.22 7.31 1llqA1 TRP 584 HE1 0.28 -0.00 -0.05 -0.04 10.20 10.39 1llqA1 TRP 584 HE3 -0.02 0.04 -0.14 -0.04 7.59 7.43 1llqA1 TRP 584 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.42 1llqA1 TRP 584 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.10 1llqA1 TRP 584 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 1llqA1 PRO 585 HA -0.24 0.01 0.50 -0.51 4.44 4.20 1llqA1 PRO 585 HB2 -0.06 -0.07 0.14 -0.04 2.28 2.25 1llqA1 PRO 585 HB3 -0.16 0.03 0.11 -0.04 2.02 1.97 1llqA1 PRO 585 HG2 -0.14 0.07 0.09 -0.04 2.03 2.01 1llqA1 PRO 585 HG3 -0.16 0.08 0.06 -0.04 2.03 1.97 1llqA1 PRO 585 HD2 -0.12 0.11 0.18 -0.04 3.68 3.80 1llqA1 PRO 585 HD3 -0.10 0.23 0.18 -0.04 3.65 3.92 1llqA1 GLU 586 H -0.04 0.13 0.22 -0.55 8.60 8.36 1llqA1 GLU 586 HA 0.05 0.11 0.34 -0.75 4.29 4.04 1llqA1 GLU 586 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 1llqA1 GLU 586 HB3 0.00 -0.06 0.12 -0.04 1.99 2.01 1llqA1 GLU 586 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 1llqA1 GLU 586 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1llqA1 GLN 587 H 0.00 0.03 -0.30 -0.55 8.47 7.65 1llqA1 GLN 587 HA 0.03 0.09 0.40 -0.75 4.36 4.12 1llqA1 GLN 587 HB2 0.00 -0.06 0.07 -0.04 2.15 2.13 1llqA1 GLN 587 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1llqA1 GLN 587 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1llqA1 GLN 587 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 1llqA1 GLN 587 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1llqA1 GLN 587 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1llqA1 ASP 588 H 0.06 0.39 -0.14 -0.55 8.40 8.16 1llqA1 ASP 588 HA 0.09 0.13 0.58 -0.75 4.63 4.67 1llqA1 ASP 588 HB2 0.19 0.05 0.04 -0.04 2.71 2.95 1llqA1 ASP 588 HB3 0.20 0.01 0.11 -0.04 2.70 2.98 1llqA1 MET 589 H 0.11 0.29 -0.42 -0.55 8.47 7.90 1llqA1 MET 589 HA 0.04 0.14 0.61 -0.75 4.52 4.55 1llqA1 MET 589 HB2 0.07 0.08 -0.03 -0.04 2.15 2.24 1llqA1 MET 589 HB3 0.03 -0.04 0.06 -0.04 2.03 2.03 1llqA1 MET 589 HG2 0.01 0.05 -0.05 -0.04 2.63 2.60 1llqA1 MET 589 HG3 0.22 -0.02 -0.30 -0.04 2.56 2.42 1llqA1 MET 589 HE3 0.08 0.01 -0.05 -0.04 2.10 2.10 1llqA1 ARG 590 H 0.04 0.19 -0.37 -0.55 8.46 7.77 1llqA1 ARG 590 HA 0.08 -0.02 0.47 -0.75 4.34 4.10 1llqA1 ARG 590 HB2 0.04 -0.02 -0.04 -0.04 1.90 1.84 1llqA1 ARG 590 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 1llqA1 ARG 590 HG2 0.03 0.18 0.07 -0.04 1.67 1.91 1llqA1 ARG 590 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.37 1llqA1 ARG 590 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 1llqA1 ARG 590 HD3 0.03 -0.05 0.07 -0.04 3.22 3.23 1llqA1 HIS 591 H 0.17 0.09 0.17 -0.55 8.41 8.29 1llqA1 HIS 591 HA -0.04 0.15 0.76 -0.75 4.63 4.74 1llqA1 HIS 591 HB2 -0.04 -0.05 0.17 -0.04 3.26 3.31 1llqA1 HIS 591 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 1llqA1 HIS 591 HD2 -0.05 0.09 0.02 -0.04 6.97 6.99 1llqA1 HIS 591 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.60 1llqA1 GLY 592 H -0.07 0.17 0.08 -0.55 8.43 8.06 1llqA1 GLY 592 HA2 -0.11 -0.07 0.28 -0.51 4.01 3.60 1llqA1 GLY 592 HA3 0.00 0.24 0.85 -0.51 4.01 4.59 1llqA1 PHE 593 H -0.02 0.05 0.07 -0.55 8.34 7.89 1llqA1 PHE 593 HA 0.00 0.07 0.41 -0.75 4.62 4.35 1llqA1 PHE 593 HB2 -0.00 -0.06 0.04 -0.04 3.15 3.08 1llqA1 PHE 593 HB3 -0.00 0.19 -0.17 -0.04 3.06 3.04 1llqA1 PHE 593 HD2 -0.01 0.01 0.04 -0.04 7.28 7.29 1llqA1 PHE 593 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1llqA1 PHE 593 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 1llqA1 PRO 594 HA 0.06 0.13 0.48 -0.51 4.44 4.60 1llqA1 PRO 594 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 1llqA1 PRO 594 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1llqA1 PRO 594 HG2 0.09 -0.01 0.09 -0.04 2.03 2.15 1llqA1 PRO 594 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 1llqA1 PRO 594 HD2 0.30 0.04 0.24 -0.04 3.68 4.22 1llqA1 PRO 594 HD3 0.09 0.21 0.22 -0.04 3.65 4.13 1llqA1 VAL 595 H 0.12 0.15 -0.11 -0.55 8.24 7.85 1llqA1 VAL 595 HA 0.02 0.21 0.81 -0.75 4.13 4.41 1llqA1 VAL 595 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 1llqA1 VAL 595 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1llqA1 VAL 595 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1llqA1 PRO 596 HA -0.05 -0.01 0.41 -0.51 4.44 4.28 1llqA1 PRO 596 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.20 1llqA1 PRO 596 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1llqA1 PRO 596 HG2 -0.03 0.00 0.05 -0.04 2.03 2.02 1llqA1 PRO 596 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 1llqA1 PRO 596 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1llqA1 PRO 596 HD3 0.01 0.19 0.09 -0.04 3.65 3.90 1llqA1 VAL 597 H -0.20 0.20 0.23 -0.55 8.24 7.91 1llqA1 VAL 597 HA -0.19 0.16 0.76 -0.75 4.13 4.11 1llqA1 VAL 597 HB -0.33 -0.01 0.09 -0.04 2.12 1.84 1llqA1 VAL 597 HG13 -0.66 0.03 -0.10 -0.04 0.97 0.21 1llqA1 VAL 597 HG23 -0.52 -0.02 -0.26 -0.04 0.95 0.12 1llqA1 VAL 598 H -0.15 0.16 0.12 -0.55 8.24 7.83 1llqA1 VAL 598 HA -0.08 0.10 0.77 -0.75 4.13 4.17 1llqA1 VAL 598 HB -0.08 -0.02 0.12 -0.04 2.12 2.10 1llqA1 VAL 598 HG13 -0.04 0.06 -0.06 -0.04 0.97 0.89 1llqA1 VAL 598 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.83 1llqA1 ARG 599 H -0.06 0.10 0.13 -0.55 8.46 8.08 1llqA1 ARG 599 HA -0.14 -0.00 0.36 -0.75 4.34 3.81 1llqA1 ARG 599 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1llqA1 ARG 599 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.83 1llqA1 ARG 599 HG2 0.03 0.31 -0.16 -0.04 1.67 1.81 1llqA1 ARG 599 HG3 0.02 -0.15 0.07 -0.04 1.67 1.57 1llqA1 ARG 599 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 1llqA1 ARG 599 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1llqA1 HIS 600 H -0.10 0.04 0.08 -0.55 8.41 7.89 1llqA1 HIS 600 HA 0.00 0.15 0.29 -0.75 4.63 4.32 1llqA1 HIS 600 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 1llqA1 HIS 600 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 1llqA1 HIS 600 HD2 0.04 -0.01 0.04 -0.04 6.97 6.99 1llqA1 HIS 600 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71