============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 12 0.840 11.439 116.581 15.256 -99.200 -91.000 HIS 13 0.900 16.177 117.610 22.599 -99.200 -91.000 PHE 23 1.000 34.196 110.786 16.360 -99.200 -91.000 HIS 24 0.900 41.288 114.012 13.442 -99.200 -91.000 TRP 25 1.040 40.252 106.333 10.816 -99.200 -91.000 TRP6 25 1.020 38.522 104.986 11.701 -99.200 -91.000 TRP 35 1.040 38.944 114.298 20.730 -99.200 -91.000 TRP6 35 1.020 40.197 115.739 19.342 -99.200 -91.000 TYR 36 0.840 37.068 111.082 26.270 -99.200 -91.000 PHE 51 1.000 29.069 123.448 15.937 -99.200 -91.000 TRP 55 1.040 29.111 111.189 16.306 -99.200 -91.000 TRP6 55 1.020 28.938 111.195 13.955 -99.200 -91.000 TRP 60 1.040 30.702 101.414 25.300 -99.200 -91.000 TRP6 60 1.020 29.085 100.595 23.805 -99.200 -91.000 PHE 63 1.000 43.178 99.541 25.511 -99.200 -91.000 TRP 66 1.040 42.564 98.128 11.092 -99.200 -91.000 TRP6 66 1.020 43.162 98.928 8.952 -99.200 -91.000 TYR 78 0.840 33.592 103.745 15.020 -99.200 -91.000 PHE 79 1.000 36.720 93.909 16.129 -99.200 -91.000 TRP 80 1.040 32.334 97.864 21.250 -99.200 -91.000 TRP6 80 1.020 31.325 96.455 22.835 -99.200 -91.000 HIS 81 0.900 39.290 95.812 25.305 -99.200 -91.000 PHE 83 1.000 29.090 97.660 27.358 -99.200 -91.000 TYR 89 0.840 38.586 108.439 20.829 -99.200 -91.000 TYR 111 0.840 28.758 109.633 25.815 -99.200 -91.000 HIS 117 0.900 31.311 95.488 15.003 -99.200 -91.000 TYR 122 0.840 42.408 93.538 24.230 -99.200 -91.000 PHE 135 1.000 25.325 84.598 25.968 -99.200 -91.000 TRP 136 1.040 29.714 85.120 20.949 -99.200 -91.000 TRP6 136 1.020 30.781 87.212 20.773 -99.200 -91.000 TYR 146 0.840 18.808 86.939 4.260 -99.200 -91.000 PHE 156 1.000 33.351 94.951 11.130 -99.200 -91.000 HIS 167 0.900 20.869 85.317 24.961 -99.200 -91.000 TYR 171 0.840 16.731 95.130 24.635 -99.200 -91.000 PHE 174 1.000 25.428 95.924 23.102 -99.200 -91.000 PHE 178 1.000 22.681 101.560 24.203 -99.200 -91.000 TYR 185 0.840 30.413 107.429 32.332 -99.200 -91.000 PHE 190 1.000 22.653 106.664 24.228 -99.200 -91.000 PHE 192 1.000 21.260 103.368 18.879 -99.200 -91.000 PHE 194 1.000 27.656 96.821 9.943 -99.200 -91.000 TYR 198 0.840 22.203 97.403 15.385 -99.200 -91.000 TRP 206 1.040 19.103 98.158 23.113 -99.200 -91.000 TRP6 206 1.020 20.197 97.462 21.145 -99.200 -91.000 PHE 215 1.000 19.364 113.996 17.350 -99.200 -91.000 TRP 221 1.040 27.679 104.136 3.105 -99.200 -91.000 TRP6 221 1.020 29.847 104.853 3.718 -99.200 -91.000 TYR 227 0.840 18.627 97.014 1.203 -99.200 -91.000 TRP 230 1.040 14.848 87.718 -2.654 -99.200 -91.000 TRP6 230 1.020 14.488 88.473 -0.470 -99.200 -91.000 TRP 232 1.040 10.559 97.316 0.376 -99.200 -91.000 TRP6 232 1.020 11.109 99.598 0.623 -99.200 -91.000 TRP 238 1.040 21.352 105.543 -2.724 -99.200 -91.000 TRP6 238 1.020 23.104 105.031 -1.246 -99.200 -91.000 TRP 245 1.040 17.343 101.843 10.641 -99.200 -91.000 TRP6 245 1.020 17.666 103.717 12.048 -99.200 -91.000 PHE 254 1.000 24.617 110.387 10.890 -99.200 -91.000 PHE 256 1.000 25.802 107.612 4.804 -99.200 -91.000 TRP 270 1.040 24.441 118.838 -4.282 -99.200 -91.000 TRP6 270 1.020 25.714 120.478 -3.200 -99.200 -91.000 HIS 272 0.900 16.502 114.826 -7.462 -99.200 -91.000 TRP 282 1.040 8.481 110.733 3.268 -99.200 -91.000 TRP6 282 1.020 9.628 109.085 2.041 -99.200 -91.000 PHE 289 1.000 26.971 112.434 5.925 -99.200 -91.000 HIS 293 0.900 33.614 108.486 11.862 -99.200 -91.000 TYR 297 0.840 40.987 113.096 1.657 -99.200 -91.000 HIS 306 0.900 41.465 108.774 1.724 -99.200 -91.000 HIS 307 0.900 36.545 103.970 3.567 -99.200 -91.000 TRP 308 1.040 30.720 108.091 -1.973 -99.200 -91.000 TRP6 308 1.020 28.492 107.657 -1.373 -99.200 -91.000 TYR 319 0.840 30.418 122.014 6.303 -99.200 -91.000 TYR 321 0.840 20.828 121.783 0.118 -99.200 -91.000 TYR 332 0.840 35.286 115.341 9.591 -99.200 -91.000 TRP 333 1.040 37.853 118.575 15.480 -99.200 -91.000 TRP6 333 1.020 37.070 119.459 17.509 -99.200 -91.000 HIS 335 0.900 34.635 119.574 6.156 -99.200 -91.000 TYR 337 0.840 36.005 123.927 16.365 -99.200 -91.000 TRP 339 1.040 41.357 120.038 7.254 -99.200 -91.000 TRP6 339 1.020 39.757 118.390 6.727 -99.200 -91.000 TYR 341 0.840 36.903 124.676 4.293 -99.200 -91.000 PHE 344 1.000 30.906 129.376 3.982 -99.200 -91.000 PHE 365 1.000 15.316 122.004 -3.498 -99.200 -91.000 HIS 366 0.900 12.303 129.114 -6.505 -99.200 -91.000 TYR 369 0.840 16.592 132.134 -12.217 -99.200 -91.000 PHE 402 1.000 13.999 137.721 -0.216 -99.200 -91.000 TRP 416 1.040 20.580 137.944 -1.723 -99.200 -91.000 TRP6 416 1.020 20.995 136.333 -3.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qi3A1 ASP 1 HA 0.03 -0.07 0.23 -0.75 4.63 4.06 1qi3A1 ASP 1 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1qi3A1 ASP 1 HB3 0.08 -0.07 0.08 -0.04 2.70 2.76 1qi3A1 GLN 2 H 0.01 0.08 0.09 -0.55 8.47 8.10 1qi3A1 GLN 2 HA -0.02 -0.02 0.42 -0.75 4.36 3.99 1qi3A1 GLN 2 HB2 -0.02 0.04 0.14 -0.04 2.15 2.28 1qi3A1 GLN 2 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 1qi3A1 GLN 2 HG2 -0.03 -0.17 -0.00 -0.04 2.40 2.16 1qi3A1 GLN 2 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.38 1qi3A1 GLN 2 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1qi3A1 GLN 2 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 1qi3A1 ALA 3 H -0.08 0.03 0.12 -0.55 8.40 7.93 1qi3A1 ALA 3 HA -0.59 0.21 0.51 -0.75 4.34 3.71 1qi3A1 ALA 3 HB3 -0.29 0.06 0.00 -0.04 1.41 1.13 1qi3A1 GLY 4 H -0.02 0.05 -0.01 -0.55 8.43 7.91 1qi3A1 GLY 4 HA2 0.01 0.23 0.65 -0.51 4.01 4.38 1qi3A1 GLY 4 HA3 0.05 0.03 0.36 -0.51 4.01 3.95 1qi3A1 LYS 5 H 0.05 0.12 0.18 -0.55 8.42 8.22 1qi3A1 LYS 5 HA 0.04 0.12 0.61 -0.75 4.32 4.33 1qi3A1 LYS 5 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1qi3A1 LYS 5 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.66 1qi3A1 LYS 5 HG2 -0.03 0.13 -0.34 -0.04 1.46 1.19 1qi3A1 LYS 5 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 1qi3A1 LYS 5 HD2 0.03 0.20 0.00 -0.04 1.69 1.89 1qi3A1 LYS 5 HD3 0.02 -0.10 -0.01 -0.04 1.68 1.54 1qi3A1 LYS 5 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.84 1qi3A1 LYS 5 HE3 -0.01 0.14 0.02 -0.04 2.99 3.10 1qi3A1 SER 6 H -0.38 0.55 0.20 -0.55 8.46 8.28 1qi3A1 SER 6 HA -0.35 0.17 0.46 -0.75 4.49 4.01 1qi3A1 SER 6 HB2 -0.51 0.09 0.10 -0.04 3.95 3.59 1qi3A1 SER 6 HB3 -1.04 0.16 0.12 -0.04 3.93 3.13 1qi3A1 PRO 7 HA -0.02 0.14 0.45 -0.51 4.44 4.50 1qi3A1 PRO 7 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.24 1qi3A1 PRO 7 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 1qi3A1 PRO 7 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1qi3A1 PRO 7 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1qi3A1 PRO 7 HD2 -0.07 0.09 0.14 -0.04 3.68 3.80 1qi3A1 PRO 7 HD3 -0.03 0.17 0.19 -0.04 3.65 3.94 1qi3A1 ASN 8 H -0.12 0.00 -0.48 -0.55 8.53 7.39 1qi3A1 ASN 8 HA -0.05 0.22 0.75 -0.75 4.76 4.93 1qi3A1 ASN 8 HB2 -0.10 -0.05 -0.01 -0.04 2.88 2.69 1qi3A1 ASN 8 HB3 -0.09 0.07 0.12 -0.04 2.79 2.85 1qi3A1 ASN 8 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.88 1qi3A1 ASN 8 HD22 -0.09 0.05 -0.02 -0.04 7.74 7.64 1qi3A1 ALA 9 H -0.09 0.48 -0.41 -0.55 8.40 7.84 1qi3A1 ALA 9 HA -0.07 0.07 0.21 -0.75 4.34 3.80 1qi3A1 ALA 9 HB3 -0.05 0.05 0.01 -0.04 1.41 1.38 1qi3A1 VAL 10 H -0.18 -0.14 -0.30 -0.55 8.24 7.07 1qi3A1 VAL 10 HA -0.11 0.33 0.50 -0.75 4.13 4.09 1qi3A1 VAL 10 HB -0.23 -0.12 -0.07 -0.04 2.12 1.65 1qi3A1 VAL 10 HG13 -0.09 0.00 -0.49 -0.04 0.97 0.35 1qi3A1 VAL 10 HG23 -0.13 0.00 -0.23 -0.04 0.95 0.54 1qi3A1 ARG 11 H -0.07 0.68 0.25 -0.55 8.46 8.77 1qi3A1 ARG 11 HA 0.06 0.01 0.49 -0.75 4.34 4.14 1qi3A1 ARG 11 HB2 -0.04 -0.12 0.35 -0.04 1.90 2.04 1qi3A1 ARG 11 HB3 0.05 0.41 0.28 -0.04 1.80 2.50 1qi3A1 ARG 11 HG2 0.03 -0.01 0.09 -0.04 1.67 1.74 1qi3A1 ARG 11 HG3 -0.02 0.18 0.26 -0.04 1.67 2.05 1qi3A1 ARG 11 HD2 0.05 -0.16 -0.00 -0.04 3.22 3.07 1qi3A1 ARG 11 HD3 0.08 0.14 -0.02 -0.04 3.22 3.38 1qi3A1 TYR 12 H 0.21 0.36 0.29 -0.55 8.29 8.61 1qi3A1 TYR 12 HA 0.11 0.21 0.73 -0.75 4.56 4.85 1qi3A1 TYR 12 HB2 0.19 0.03 0.14 -0.04 3.06 3.39 1qi3A1 TYR 12 HB3 0.07 -0.01 -0.06 -0.04 2.98 2.94 1qi3A1 TYR 12 HD2 0.09 0.23 -0.07 -0.04 7.15 7.35 1qi3A1 TYR 12 HE2 0.05 0.02 -0.36 -0.04 6.85 6.51 1qi3A1 HIS 13 H 0.40 0.14 -0.25 -0.55 8.41 8.16 1qi3A1 HIS 13 HA 0.19 0.21 0.12 -0.75 4.63 4.39 1qi3A1 HIS 13 HB2 0.35 -0.00 -0.20 -0.04 3.26 3.37 1qi3A1 HIS 13 HB3 0.18 -0.02 0.06 -0.04 3.20 3.38 1qi3A1 HIS 13 HD2 0.11 0.12 0.02 -0.04 6.97 7.18 1qi3A1 HIS 13 HE1 0.01 0.05 -0.10 -0.04 7.75 7.67 1qi3A1 GLY 14 H 0.15 0.52 -0.20 -0.55 8.43 8.36 1qi3A1 GLY 14 HA2 -0.06 -0.15 0.15 -0.51 4.01 3.44 1qi3A1 GLY 14 HA3 -0.08 0.30 0.16 -0.51 4.01 3.88 1qi3A1 GLY 15 H -0.43 0.56 -0.71 -0.55 8.43 7.30 1qi3A1 GLY 15 HA2 -0.49 0.11 0.29 -0.51 4.01 3.41 1qi3A1 GLY 15 HA3 -0.76 -0.05 0.44 -0.51 4.01 3.13 1qi3A1 ASP 16 H -0.10 0.25 -0.19 -0.55 8.40 7.81 1qi3A1 ASP 16 HA -0.05 0.24 0.92 -0.75 4.63 4.98 1qi3A1 ASP 16 HB2 -0.03 0.03 0.18 -0.04 2.71 2.86 1qi3A1 ASP 16 HB3 -0.05 -0.01 -0.08 -0.04 2.70 2.51 1qi3A1 GLU 17 H -0.05 0.04 -0.07 -0.55 8.60 7.97 1qi3A1 GLU 17 HA -0.07 0.15 0.57 -0.75 4.29 4.19 1qi3A1 GLU 17 HB2 -0.24 -0.04 -0.07 -0.04 2.09 1.70 1qi3A1 GLU 17 HB3 -0.26 -0.08 -0.11 -0.04 1.99 1.49 1qi3A1 GLU 17 HG2 -0.06 0.01 0.05 -0.04 2.34 2.29 1qi3A1 GLU 17 HG3 -0.52 -0.04 -0.07 -0.04 2.34 1.67 1qi3A1 ILE 18 H -0.02 0.17 0.11 -0.55 8.25 7.97 1qi3A1 ILE 18 HA 0.07 0.23 0.68 -0.75 4.18 4.41 1qi3A1 ILE 18 HB 0.03 -0.01 0.25 -0.04 1.89 2.12 1qi3A1 ILE 18 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 1qi3A1 ILE 18 HG13 -0.01 0.05 -0.40 -0.04 1.21 0.80 1qi3A1 ILE 18 HG23 0.07 -0.03 -0.13 -0.04 0.93 0.81 1qi3A1 ILE 18 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 1qi3A1 ILE 19 H 0.14 0.68 0.18 -0.55 8.25 8.71 1qi3A1 ILE 19 HA 0.10 0.30 0.94 -0.75 4.18 4.77 1qi3A1 ILE 19 HB 0.18 -0.03 -0.06 -0.04 1.89 1.94 1qi3A1 ILE 19 HG12 -0.17 0.02 -0.29 -0.04 1.49 1.01 1qi3A1 ILE 19 HG13 -0.06 -0.02 -0.37 -0.04 1.21 0.72 1qi3A1 ILE 19 HG23 0.20 -0.04 -0.40 -0.04 0.93 0.65 1qi3A1 ILE 19 HD13 -0.18 0.01 -0.27 -0.04 0.88 0.40 1qi3A1 LEU 20 H -0.04 0.63 0.34 -0.55 8.37 8.76 1qi3A1 LEU 20 HA -0.29 0.14 0.93 -0.75 4.35 4.38 1qi3A1 LEU 20 HB2 -1.98 0.07 -0.02 -0.04 1.64 -0.33 1qi3A1 LEU 20 HB3 -0.35 0.06 0.14 -0.04 1.64 1.44 1qi3A1 LEU 20 HG 0.04 -0.04 -0.64 -0.04 1.64 0.95 1qi3A1 LEU 20 HD13 -0.36 0.02 -0.11 -0.04 0.93 0.44 1qi3A1 LEU 20 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1qi3A1 GLN 21 H 0.06 0.77 0.29 -0.55 8.47 9.04 1qi3A1 GLN 21 HA -0.09 0.10 0.72 -0.75 4.36 4.34 1qi3A1 GLN 21 HB2 -0.20 0.04 0.06 -0.04 2.15 2.02 1qi3A1 GLN 21 HB3 -0.02 -0.19 0.29 -0.04 2.02 2.06 1qi3A1 GLN 21 HG2 -0.89 -0.05 -0.07 -0.04 2.40 1.35 1qi3A1 GLN 21 HG3 -1.81 0.14 0.03 -0.04 2.39 0.70 1qi3A1 GLN 21 HE21 -0.32 -0.34 0.01 -0.04 6.97 6.28 1qi3A1 GLN 21 HE22 -2.59 0.12 -0.12 -0.04 7.69 5.06 1qi3A1 GLY 22 H 0.01 0.60 0.26 -0.55 8.43 8.76 1qi3A1 GLY 22 HA2 0.33 0.05 0.35 -0.51 4.01 4.22 1qi3A1 GLY 22 HA3 0.15 0.09 0.36 -0.51 4.01 4.10 1qi3A1 PHE 23 H -0.32 0.30 -0.28 -0.55 8.34 7.50 1qi3A1 PHE 23 HA -0.74 0.08 0.50 -0.75 4.62 3.70 1qi3A1 PHE 23 HB2 -0.72 -0.03 0.13 -0.04 3.15 2.49 1qi3A1 PHE 23 HB3 -0.46 0.23 -0.10 -0.04 3.06 2.69 1qi3A1 PHE 23 HD2 -0.31 0.10 -0.31 -0.04 7.28 6.72 1qi3A1 PHE 23 HE2 -0.72 0.04 -0.30 -0.04 7.38 6.36 1qi3A1 PHE 23 HZ -0.12 -0.01 -0.15 -0.04 7.32 7.00 1qi3A1 HIS 24 H -0.73 0.24 0.20 -0.55 8.41 7.58 1qi3A1 HIS 24 HA 0.09 0.13 0.68 -0.75 4.63 4.78 1qi3A1 HIS 24 HB2 0.16 0.03 0.20 -0.04 3.26 3.60 1qi3A1 HIS 24 HB3 -0.21 -0.00 0.02 -0.04 3.20 2.97 1qi3A1 HIS 24 HD2 -0.11 0.03 -0.11 -0.04 6.97 6.74 1qi3A1 HIS 24 HE1 -0.08 0.11 -0.36 -0.04 7.75 7.37 1qi3A1 TRP 25 H 0.61 0.22 0.14 -0.55 7.97 8.40 1qi3A1 TRP 25 HA 0.24 0.08 0.45 -0.75 4.62 4.63 1qi3A1 TRP 25 HB2 0.25 0.15 0.20 -0.04 3.23 3.79 1qi3A1 TRP 25 HB3 0.21 0.01 0.10 -0.04 3.23 3.51 1qi3A1 TRP 25 HD1 0.13 0.06 -0.13 -0.04 7.22 7.24 1qi3A1 TRP 25 HE1 0.20 0.10 -0.05 -0.04 10.20 10.41 1qi3A1 TRP 25 HE3 0.53 -0.05 -0.05 -0.04 7.59 7.97 1qi3A1 TRP 25 HZ2 0.43 -0.01 -0.05 -0.04 7.44 7.76 1qi3A1 TRP 25 HZ3 0.51 -0.02 -0.09 -0.04 7.13 7.49 1qi3A1 TRP 25 HH2 0.38 -0.05 -0.07 -0.04 7.19 7.41 1qi3A1 ASN 26 H 0.56 0.11 -0.17 -0.55 8.53 8.49 1qi3A1 ASN 26 HA -0.15 0.22 0.78 -0.75 4.76 4.86 1qi3A1 ASN 26 HB2 0.29 0.20 0.03 -0.04 2.88 3.35 1qi3A1 ASN 26 HB3 0.10 -0.08 0.18 -0.04 2.79 2.95 1qi3A1 ASN 26 HD21 0.28 0.26 -0.08 -0.04 7.03 7.44 1qi3A1 ASN 26 HD22 0.24 0.57 -0.19 -0.04 7.74 8.31 1qi3A1 VAL 27 H -0.52 0.35 -0.35 -0.55 8.24 7.17 1qi3A1 VAL 27 HA -0.54 0.06 0.41 -0.75 4.13 3.31 1qi3A1 VAL 27 HB -0.75 0.11 0.13 -0.04 2.12 1.57 1qi3A1 VAL 27 HG13 -0.93 0.04 -0.14 -0.04 0.97 -0.11 1qi3A1 VAL 27 HG23 -2.22 -0.01 0.08 -0.04 0.95 -1.24 1qi3A1 VAL 28 H -0.48 0.17 -0.16 -0.55 8.24 7.22 1qi3A1 VAL 28 HA -0.42 0.14 0.38 -0.75 4.13 3.48 1qi3A1 VAL 28 HB -0.40 0.05 0.09 -0.04 2.12 1.82 1qi3A1 VAL 28 HG13 -1.07 0.04 -0.09 -0.04 0.97 -0.20 1qi3A1 VAL 28 HG23 -0.36 0.00 -0.18 -0.04 0.95 0.37 1qi3A1 ARG 29 H -0.21 0.12 -0.66 -0.55 8.46 7.16 1qi3A1 ARG 29 HA -0.11 0.21 0.75 -0.75 4.34 4.43 1qi3A1 ARG 29 HB2 -0.07 0.01 0.10 -0.04 1.90 1.89 1qi3A1 ARG 29 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.69 1qi3A1 ARG 29 HG2 -0.09 0.05 -0.01 -0.04 1.67 1.57 1qi3A1 ARG 29 HG3 -0.16 -0.03 -0.16 -0.04 1.67 1.29 1qi3A1 ARG 29 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1qi3A1 ARG 29 HD3 -0.11 0.03 -0.07 -0.04 3.22 3.03 1qi3A1 GLU 30 H -0.08 0.31 0.11 -0.55 8.60 8.40 1qi3A1 GLU 30 HA 0.02 0.12 0.69 -0.75 4.29 4.37 1qi3A1 GLU 30 HB2 0.06 -0.06 0.03 -0.04 2.09 2.09 1qi3A1 GLU 30 HB3 0.10 -0.00 0.01 -0.04 1.99 2.05 1qi3A1 GLU 30 HG2 0.08 0.12 0.01 -0.04 2.34 2.51 1qi3A1 GLU 30 HG3 0.15 -0.07 -0.19 -0.04 2.34 2.20 1qi3A1 ALA 31 H -0.07 0.60 -0.03 -0.55 8.40 8.36 1qi3A1 ALA 31 HA 0.05 0.21 0.72 -0.75 4.34 4.56 1qi3A1 ALA 31 HB3 0.24 -0.03 0.02 -0.04 1.41 1.59 1qi3A1 PRO 32 HA -0.13 0.10 0.53 -0.51 4.44 4.43 1qi3A1 PRO 32 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.16 1qi3A1 PRO 32 HB3 -0.08 0.19 0.14 -0.04 2.02 2.22 1qi3A1 PRO 32 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 1qi3A1 PRO 32 HG3 -0.04 0.09 -0.02 -0.04 2.03 2.02 1qi3A1 PRO 32 HD2 -0.00 0.24 -0.45 -0.04 3.68 3.42 1qi3A1 PRO 32 HD3 -0.05 0.08 -0.82 -0.04 3.65 2.82 1qi3A1 ASN 33 H -0.12 0.70 0.35 -0.55 8.53 8.91 1qi3A1 ASN 33 HA -0.06 -0.10 -0.14 -0.75 4.76 3.71 1qi3A1 ASN 33 HB2 -0.01 0.23 -0.07 -0.04 2.88 2.98 1qi3A1 ASN 33 HB3 0.00 -0.12 0.13 -0.04 2.79 2.77 1qi3A1 ASN 33 HD21 -0.04 -0.00 -0.09 -0.04 7.03 6.86 1qi3A1 ASN 33 HD22 -0.03 0.10 -0.24 -0.04 7.74 7.53 1qi3A1 ASP 34 H 0.02 0.54 -0.39 -0.55 8.40 8.02 1qi3A1 ASP 34 HA 0.02 0.09 0.87 -0.75 4.63 4.85 1qi3A1 ASP 34 HB2 0.02 0.20 -0.24 -0.04 2.71 2.66 1qi3A1 ASP 34 HB3 0.06 -0.01 -0.09 -0.04 2.70 2.62 1qi3A1 TRP 35 H 0.14 0.20 0.16 -0.55 7.97 7.92 1qi3A1 TRP 35 HA -0.14 0.02 0.42 -0.75 4.62 4.17 1qi3A1 TRP 35 HB2 -0.12 0.04 0.17 -0.04 3.23 3.28 1qi3A1 TRP 35 HB3 -0.24 0.03 0.13 -0.04 3.23 3.10 1qi3A1 TRP 35 HD1 -0.28 0.03 -0.05 -0.04 7.22 6.87 1qi3A1 TRP 35 HE1 -0.47 0.63 0.26 -0.04 10.20 10.58 1qi3A1 TRP 35 HE3 -0.16 0.05 0.02 -0.04 7.59 7.45 1qi3A1 TRP 35 HZ2 -2.08 0.03 -0.10 -0.04 7.44 5.25 1qi3A1 TRP 35 HZ3 -0.10 0.04 -0.04 -0.04 7.13 6.98 1qi3A1 TRP 35 HH2 -0.50 -0.01 -0.08 -0.04 7.19 6.57 1qi3A1 TYR 36 H -0.15 0.48 -0.06 -0.55 8.29 8.01 1qi3A1 TYR 36 HA -0.14 0.09 0.49 -0.75 4.56 4.25 1qi3A1 TYR 36 HB2 0.02 -0.07 -0.15 -0.04 3.06 2.81 1qi3A1 TYR 36 HB3 -0.02 0.12 -0.15 -0.04 2.98 2.90 1qi3A1 TYR 36 HD2 0.03 -0.05 -0.20 -0.04 7.15 6.89 1qi3A1 TYR 36 HE2 -0.02 0.12 -0.13 -0.04 6.85 6.77 1qi3A1 ASN 37 H 0.01 0.21 -0.30 -0.55 8.53 7.90 1qi3A1 ASN 37 HA -0.02 0.06 0.51 -0.75 4.76 4.56 1qi3A1 ASN 37 HB2 -0.03 0.17 0.16 -0.04 2.88 3.14 1qi3A1 ASN 37 HB3 -0.03 0.00 0.03 -0.04 2.79 2.76 1qi3A1 ASN 37 HD21 0.03 -0.04 0.07 -0.04 7.03 7.04 1qi3A1 ASN 37 HD22 0.01 0.06 0.10 -0.04 7.74 7.87 1qi3A1 ILE 38 H -0.21 0.47 -0.05 -0.55 8.25 7.90 1qi3A1 ILE 38 HA -0.20 0.03 0.46 -0.75 4.18 3.71 1qi3A1 ILE 38 HB -0.84 0.13 0.19 -0.04 1.89 1.32 1qi3A1 ILE 38 HG12 -0.12 -0.01 0.01 -0.04 1.49 1.33 1qi3A1 ILE 38 HG13 -0.12 0.06 0.04 -0.04 1.21 1.15 1qi3A1 ILE 38 HG23 -0.58 -0.01 -0.10 -0.04 0.93 0.20 1qi3A1 ILE 38 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 1qi3A1 LEU 39 H -0.49 0.51 -0.07 -0.55 8.37 7.77 1qi3A1 LEU 39 HA -0.26 0.00 0.42 -0.75 4.35 3.76 1qi3A1 LEU 39 HB2 -0.18 0.05 0.13 -0.04 1.64 1.60 1qi3A1 LEU 39 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.47 1qi3A1 LEU 39 HG -1.13 0.09 0.06 -0.04 1.64 0.63 1qi3A1 LEU 39 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1qi3A1 LEU 39 HD23 -0.41 0.01 -0.03 -0.04 0.89 0.42 1qi3A1 ARG 40 H -0.11 0.43 -0.22 -0.55 8.46 8.00 1qi3A1 ARG 40 HA -0.06 0.07 0.50 -0.75 4.34 4.10 1qi3A1 ARG 40 HB2 -0.03 -0.00 0.10 -0.04 1.90 1.92 1qi3A1 ARG 40 HB3 -0.04 0.07 0.16 -0.04 1.80 1.94 1qi3A1 ARG 40 HG2 -0.03 -0.00 -0.20 -0.04 1.67 1.39 1qi3A1 ARG 40 HG3 -0.03 0.01 0.07 -0.04 1.67 1.68 1qi3A1 ARG 40 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1qi3A1 ARG 40 HD3 -0.02 -0.01 -0.22 -0.04 3.22 2.93 1qi3A1 GLN 41 H -0.09 0.48 -0.16 -0.55 8.47 8.16 1qi3A1 GLN 41 HA -0.05 0.05 0.53 -0.75 4.36 4.14 1qi3A1 GLN 41 HB2 -0.09 0.10 0.15 -0.04 2.15 2.27 1qi3A1 GLN 41 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 1qi3A1 GLN 41 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.33 1qi3A1 GLN 41 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.29 1qi3A1 GLN 41 HE21 -0.03 -0.08 -0.06 -0.04 6.97 6.76 1qi3A1 GLN 41 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1qi3A1 GLN 42 H -0.11 0.35 -0.27 -0.55 8.47 7.89 1qi3A1 GLN 42 HA -0.08 0.07 0.66 -0.75 4.36 4.26 1qi3A1 GLN 42 HB2 -0.09 0.08 0.05 -0.04 2.15 2.15 1qi3A1 GLN 42 HB3 -0.16 -0.10 0.05 -0.04 2.02 1.77 1qi3A1 GLN 42 HG2 -0.13 0.20 0.01 -0.04 2.40 2.44 1qi3A1 GLN 42 HG3 -0.08 -0.08 -0.05 -0.04 2.39 2.14 1qi3A1 GLN 42 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.80 1qi3A1 GLN 42 HE22 -0.08 0.01 -0.11 -0.04 7.69 7.47 1qi3A1 ALA 43 H -0.05 0.39 -0.31 -0.55 8.40 7.89 1qi3A1 ALA 43 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1qi3A1 ALA 43 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.36 1qi3A1 ALA 44 H -0.02 0.18 -0.25 -0.55 8.40 7.76 1qi3A1 ALA 44 HA -0.00 0.15 0.48 -0.75 4.34 4.22 1qi3A1 ALA 44 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1qi3A1 THR 45 H -0.02 0.14 -0.23 -0.55 8.28 7.63 1qi3A1 THR 45 HA 0.02 0.04 0.38 -0.75 4.39 4.08 1qi3A1 THR 45 HB -0.08 0.12 0.15 -0.04 4.32 4.47 1qi3A1 THR 45 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.08 1qi3A1 ILE 46 H 0.02 0.68 -0.05 -0.55 8.25 8.34 1qi3A1 ILE 46 HA 0.32 -0.06 0.35 -0.75 4.18 4.04 1qi3A1 ILE 46 HB 0.07 0.16 0.05 -0.04 1.89 2.13 1qi3A1 ILE 46 HG12 0.09 -0.09 -0.07 -0.04 1.49 1.38 1qi3A1 ILE 46 HG13 -0.05 0.11 -0.04 -0.04 1.21 1.18 1qi3A1 ILE 46 HG23 0.14 0.00 -0.19 -0.04 0.93 0.84 1qi3A1 ILE 46 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1qi3A1 ALA 47 H 0.06 0.45 -0.27 -0.55 8.40 8.09 1qi3A1 ALA 47 HA 0.07 0.16 0.43 -0.75 4.34 4.25 1qi3A1 ALA 47 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1qi3A1 ALA 48 H 0.03 0.52 -0.11 -0.55 8.40 8.29 1qi3A1 ALA 48 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1qi3A1 ALA 48 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1qi3A1 ASP 49 H 0.05 0.39 -0.33 -0.55 8.40 7.96 1qi3A1 ASP 49 HA -0.09 -0.03 0.49 -0.75 4.63 4.25 1qi3A1 ASP 49 HB2 0.17 0.11 0.09 -0.04 2.71 3.04 1qi3A1 ASP 49 HB3 -0.14 -0.12 0.02 -0.04 2.70 2.42 1qi3A1 GLY 50 H -0.08 0.41 -0.38 -0.55 8.43 7.84 1qi3A1 GLY 50 HA2 -0.12 0.08 0.20 -0.51 4.01 3.67 1qi3A1 GLY 50 HA3 -0.25 0.10 0.76 -0.51 4.01 4.11 1qi3A1 PHE 51 H -0.07 0.19 0.01 -0.55 8.34 7.92 1qi3A1 PHE 51 HA -0.01 0.08 0.50 -0.75 4.62 4.44 1qi3A1 PHE 51 HB2 0.03 0.06 -0.02 -0.04 3.15 3.18 1qi3A1 PHE 51 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 1qi3A1 PHE 51 HD2 0.04 0.12 -0.24 -0.04 7.28 7.17 1qi3A1 PHE 51 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.11 1qi3A1 PHE 51 HZ -0.12 -0.14 -0.15 -0.04 7.32 6.87 1qi3A1 SER 52 H 0.11 0.57 0.45 -0.55 8.46 9.05 1qi3A1 SER 52 HA 0.02 0.29 0.82 -0.75 4.49 4.87 1qi3A1 SER 52 HB2 -0.03 0.04 0.20 -0.04 3.95 4.12 1qi3A1 SER 52 HB3 -0.01 0.11 0.14 -0.04 3.93 4.13 1qi3A1 ALA 53 H 0.08 0.28 0.21 -0.55 8.40 8.43 1qi3A1 ALA 53 HA -0.05 0.27 0.63 -0.75 4.34 4.44 1qi3A1 ALA 53 HB3 -0.16 0.01 -0.18 -0.04 1.41 1.05 1qi3A1 ILE 54 H -0.04 0.73 0.25 -0.55 8.25 8.64 1qi3A1 ILE 54 HA 0.04 0.18 0.91 -0.75 4.18 4.56 1qi3A1 ILE 54 HB 0.01 0.06 -0.17 -0.04 1.89 1.74 1qi3A1 ILE 54 HG12 0.07 -0.04 -0.24 -0.04 1.49 1.24 1qi3A1 ILE 54 HG13 0.06 0.02 -0.01 -0.04 1.21 1.23 1qi3A1 ILE 54 HG23 -0.05 0.04 -0.10 -0.04 0.93 0.77 1qi3A1 ILE 54 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1qi3A1 TRP 55 H 0.25 0.56 0.28 -0.55 7.97 8.52 1qi3A1 TRP 55 HA -0.00 0.23 0.66 -0.75 4.62 4.76 1qi3A1 TRP 55 HB2 0.11 0.07 -0.08 -0.04 3.23 3.29 1qi3A1 TRP 55 HB3 0.12 -0.04 0.12 -0.04 3.23 3.39 1qi3A1 TRP 55 HD1 0.18 0.36 -0.28 -0.04 7.22 7.44 1qi3A1 TRP 55 HE1 0.40 -0.04 -0.15 -0.04 10.20 10.38 1qi3A1 TRP 55 HE3 0.22 0.08 -0.14 -0.04 7.59 7.71 1qi3A1 TRP 55 HZ2 0.39 -0.05 -0.11 -0.04 7.44 7.64 1qi3A1 TRP 55 HZ3 -0.04 0.02 -0.11 -0.04 7.13 6.96 1qi3A1 TRP 55 HH2 -0.17 -0.12 -0.08 -0.04 7.19 6.79 1qi3A1 MET 56 H 0.10 0.88 0.32 -0.55 8.47 9.22 1qi3A1 MET 56 HA 0.04 0.06 0.62 -0.75 4.52 4.49 1qi3A1 MET 56 HB2 -0.27 0.01 0.09 -0.04 2.15 1.94 1qi3A1 MET 56 HB3 -0.08 0.01 0.05 -0.04 2.03 1.98 1qi3A1 MET 56 HG2 -0.18 0.02 -0.08 -0.04 2.63 2.34 1qi3A1 MET 56 HG3 -0.51 0.03 -0.07 -0.04 2.56 1.97 1qi3A1 MET 56 HE3 -0.08 -0.00 -0.05 -0.04 2.10 1.92 1qi3A1 PRO 57 HA -1.20 -0.02 0.43 -0.51 4.44 3.15 1qi3A1 PRO 57 HB2 -1.41 0.15 -0.08 -0.04 2.28 0.91 1qi3A1 PRO 57 HB3 -1.79 -0.04 0.08 -0.04 2.02 0.23 1qi3A1 PRO 57 HG2 -0.93 0.02 -0.03 -0.04 2.03 1.05 1qi3A1 PRO 57 HG3 -0.95 -0.00 0.01 -0.04 2.03 1.06 1qi3A1 PRO 57 HD2 -0.11 0.13 0.13 -0.04 3.68 3.78 1qi3A1 PRO 57 HD3 -0.12 0.20 0.13 -0.04 3.65 3.83 1qi3A1 VAL 58 H -0.54 0.04 0.14 -0.55 8.24 7.34 1qi3A1 VAL 58 HA -0.44 0.36 0.53 -0.75 4.13 3.82 1qi3A1 VAL 58 HB -0.34 -0.10 0.19 -0.04 2.12 1.83 1qi3A1 VAL 58 HG13 -0.47 0.03 0.01 -0.04 0.97 0.50 1qi3A1 VAL 58 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.29 1qi3A1 PRO 59 HA -0.08 0.07 0.44 -0.51 4.44 4.36 1qi3A1 PRO 59 HB2 -0.41 -0.01 -0.04 -0.04 2.28 1.79 1qi3A1 PRO 59 HB3 -0.34 0.06 0.07 -0.04 2.02 1.77 1qi3A1 PRO 59 HG2 -1.04 -0.02 0.04 -0.04 2.03 0.96 1qi3A1 PRO 59 HG3 -0.82 0.06 0.06 -0.04 2.03 1.29 1qi3A1 PRO 59 HD2 -1.02 0.09 0.30 -0.04 3.68 3.00 1qi3A1 PRO 59 HD3 -0.33 0.27 0.32 -0.04 3.65 3.86 1qi3A1 TRP 60 H -0.47 0.07 -0.17 -0.55 7.97 6.85 1qi3A1 TRP 60 HA -0.17 0.10 0.35 -0.75 4.62 4.14 1qi3A1 TRP 60 HB2 -0.38 -0.06 0.06 -0.04 3.23 2.81 1qi3A1 TRP 60 HB3 -0.21 0.19 0.05 -0.04 3.23 3.22 1qi3A1 TRP 60 HD1 -0.31 0.10 -0.17 -0.04 7.22 6.80 1qi3A1 TRP 60 HE1 -0.64 0.06 -0.04 -0.04 10.20 9.54 1qi3A1 TRP 60 HE3 -2.20 0.01 -0.01 -0.04 7.59 5.35 1qi3A1 TRP 60 HZ2 -0.57 0.05 -0.08 -0.04 7.44 6.80 1qi3A1 TRP 60 HZ3 -0.46 0.05 -0.17 -0.04 7.13 6.50 1qi3A1 TRP 60 HH2 -0.22 0.02 -0.12 -0.04 7.19 6.83 1qi3A1 ARG 61 H -0.04 0.58 0.19 -0.55 8.46 8.63 1qi3A1 ARG 61 HA -0.14 -0.05 0.35 -0.75 4.34 3.76 1qi3A1 ARG 61 HB2 -0.67 -0.03 -0.03 -0.04 1.90 1.13 1qi3A1 ARG 61 HB3 -0.16 0.04 -0.34 -0.04 1.80 1.30 1qi3A1 ARG 61 HG2 -0.27 0.12 0.12 -0.04 1.67 1.59 1qi3A1 ARG 61 HG3 -0.94 -0.17 -0.01 -0.04 1.67 0.51 1qi3A1 ARG 61 HD2 -0.35 0.04 -0.03 -0.04 3.22 2.84 1qi3A1 ARG 61 HD3 -0.06 0.06 -0.10 -0.04 3.22 3.08 1qi3A1 ASP 62 H -0.24 0.19 0.19 -0.55 8.40 7.99 1qi3A1 ASP 62 HA -0.17 0.08 0.85 -0.75 4.63 4.64 1qi3A1 ASP 62 HB2 0.09 0.17 -0.26 -0.04 2.71 2.68 1qi3A1 ASP 62 HB3 -0.00 0.12 -0.04 -0.04 2.70 2.73 1qi3A1 PHE 63 H -0.07 0.21 0.11 -0.55 8.34 8.04 1qi3A1 PHE 63 HA 0.00 0.27 0.97 -0.75 4.62 5.11 1qi3A1 PHE 63 HB2 -0.23 0.01 0.11 -0.04 3.15 3.00 1qi3A1 PHE 63 HB3 0.04 0.07 0.20 -0.04 3.06 3.33 1qi3A1 PHE 63 HD2 0.00 0.10 -0.04 -0.04 7.28 7.30 1qi3A1 PHE 63 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 1qi3A1 PHE 63 HZ 0.06 0.19 0.06 -0.04 7.32 7.58 1qi3A1 SER 64 H 0.17 -0.11 -0.10 -0.55 8.46 7.87 1qi3A1 SER 64 HA 0.27 0.16 0.45 -0.75 4.49 4.62 1qi3A1 SER 64 HB2 0.40 0.06 0.11 -0.04 3.95 4.48 1qi3A1 SER 64 HB3 0.42 0.16 0.14 -0.04 3.93 4.62 1qi3A1 SER 65 H 0.25 0.28 0.19 -0.55 8.46 8.63 1qi3A1 SER 65 HA 0.01 0.27 0.70 -0.75 4.49 4.72 1qi3A1 SER 65 HB2 0.09 0.08 -0.21 -0.04 3.95 3.86 1qi3A1 SER 65 HB3 0.08 -0.03 -0.01 -0.04 3.93 3.94 1qi3A1 TRP 66 H -0.29 0.53 0.30 -0.55 7.97 7.97 1qi3A1 TRP 66 HA 0.04 0.16 0.61 -0.75 4.62 4.67 1qi3A1 TRP 66 HB2 0.02 0.02 0.04 -0.04 3.23 3.27 1qi3A1 TRP 66 HB3 0.03 0.04 -0.14 -0.04 3.23 3.12 1qi3A1 TRP 66 HD1 0.10 -0.06 -0.39 -0.04 7.22 6.82 1qi3A1 TRP 66 HE1 0.28 -0.10 -0.20 -0.04 10.20 10.15 1qi3A1 TRP 66 HE3 0.04 0.03 -0.44 -0.04 7.59 7.18 1qi3A1 TRP 66 HZ2 0.29 0.01 -0.23 -0.04 7.44 7.46 1qi3A1 TRP 66 HZ3 0.05 0.08 -0.33 -0.04 7.13 6.89 1qi3A1 TRP 66 HH2 0.10 0.07 -0.28 -0.04 7.19 7.03 1qi3A1 SER 67 H 0.42 0.26 0.13 -0.55 8.46 8.71 1qi3A1 SER 67 HA 0.12 0.25 0.71 -0.75 4.49 4.82 1qi3A1 SER 67 HB2 -0.01 -0.01 -0.36 -0.04 3.95 3.53 1qi3A1 SER 67 HB3 0.07 -0.03 -0.03 -0.04 3.93 3.90 1qi3A1 ASP 68 H 0.33 0.73 0.04 -0.55 8.40 8.95 1qi3A1 ASP 68 HA 0.13 0.10 0.69 -0.75 4.63 4.79 1qi3A1 ASP 68 HB2 0.08 0.01 0.08 -0.04 2.71 2.83 1qi3A1 ASP 68 HB3 0.11 0.05 0.04 -0.04 2.70 2.86 1qi3A1 GLY 69 H 0.08 0.20 0.03 -0.55 8.43 8.19 1qi3A1 GLY 69 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 1qi3A1 GLY 69 HA3 0.07 0.05 0.64 -0.51 4.01 4.26 1qi3A1 SER 70 H 0.07 0.17 0.25 -0.55 8.46 8.40 1qi3A1 SER 70 HA 0.04 0.10 0.48 -0.75 4.49 4.36 1qi3A1 SER 70 HB2 0.07 0.02 0.01 -0.04 3.95 4.01 1qi3A1 SER 70 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 1qi3A1 LYS 71 H 0.12 0.16 -0.10 -0.55 8.42 8.05 1qi3A1 LYS 71 HA 0.09 0.12 0.64 -0.75 4.32 4.41 1qi3A1 LYS 71 HB2 0.26 0.14 0.14 -0.04 1.87 2.36 1qi3A1 LYS 71 HB3 0.55 -0.03 -0.18 -0.04 1.79 2.08 1qi3A1 LYS 71 HG2 0.22 0.08 0.00 -0.04 1.46 1.72 1qi3A1 LYS 71 HG3 0.15 -0.05 -0.02 -0.04 1.46 1.49 1qi3A1 LYS 71 HD2 0.16 -0.01 0.04 -0.04 1.69 1.84 1qi3A1 LYS 71 HD3 0.19 0.00 -0.02 -0.04 1.68 1.81 1qi3A1 LYS 71 HE2 0.12 -0.06 0.01 -0.04 2.99 3.02 1qi3A1 LYS 71 HE3 0.09 -0.02 0.02 -0.04 2.99 3.04 1qi3A1 SER 72 H -0.14 0.28 0.22 -0.55 8.46 8.27 1qi3A1 SER 72 HA -1.05 0.16 0.73 -0.75 4.49 3.58 1qi3A1 SER 72 HB2 -0.34 0.14 0.21 -0.04 3.95 3.92 1qi3A1 SER 72 HB3 -0.18 0.01 -0.29 -0.04 3.93 3.43 1qi3A1 GLY 73 H -1.51 0.50 0.30 -0.55 8.43 7.16 1qi3A1 GLY 73 HA2 -0.30 0.13 0.41 -0.51 4.01 3.75 1qi3A1 GLY 73 HA3 -0.30 -0.02 0.31 -0.51 4.01 3.49 1qi3A1 GLY 74 H 0.08 0.07 0.04 -0.55 8.43 8.08 1qi3A1 GLY 74 HA2 0.27 -0.16 0.17 -0.51 4.01 3.78 1qi3A1 GLY 74 HA3 0.07 0.34 0.42 -0.51 4.01 4.33 1qi3A1 GLY 75 H 0.13 -0.02 0.01 -0.55 8.43 7.99 1qi3A1 GLY 75 HA2 0.04 0.12 0.23 -0.51 4.01 3.89 1qi3A1 GLY 75 HA3 -0.05 0.25 0.56 -0.51 4.01 4.27 1qi3A1 GLU 76 H -0.07 -0.03 -0.21 -0.55 8.60 7.74 1qi3A1 GLU 76 HA -0.30 0.18 0.39 -0.75 4.29 3.80 1qi3A1 GLU 76 HB2 -0.16 -0.13 -0.01 -0.04 2.09 1.74 1qi3A1 GLU 76 HB3 -0.35 0.05 0.11 -0.04 1.99 1.76 1qi3A1 GLU 76 HG2 -2.01 0.16 0.07 -0.04 2.34 0.52 1qi3A1 GLU 76 HG3 -0.66 0.08 -0.06 -0.04 2.34 1.66 1qi3A1 GLY 77 H 0.03 -0.11 -0.31 -0.55 8.43 7.49 1qi3A1 GLY 77 HA2 0.00 0.19 0.20 -0.51 4.01 3.89 1qi3A1 GLY 77 HA3 -0.25 0.28 0.81 -0.51 4.01 4.33 1qi3A1 TYR 78 H 0.19 0.05 -0.13 -0.55 8.29 7.85 1qi3A1 TYR 78 HA 0.38 0.22 0.45 -0.75 4.56 4.86 1qi3A1 TYR 78 HB2 0.39 -0.03 -0.02 -0.04 3.06 3.35 1qi3A1 TYR 78 HB3 0.30 0.05 0.06 -0.04 2.98 3.35 1qi3A1 TYR 78 HD2 0.42 -0.01 -0.11 -0.04 7.15 7.40 1qi3A1 TYR 78 HE2 0.44 0.04 -0.13 -0.04 6.85 7.15 1qi3A1 PHE 79 H 0.38 -0.06 -0.58 -0.55 8.34 7.52 1qi3A1 PHE 79 HA 0.11 0.26 0.60 -0.75 4.62 4.85 1qi3A1 PHE 79 HB2 0.21 -0.06 -0.24 -0.04 3.15 3.02 1qi3A1 PHE 79 HB3 0.17 -0.11 0.12 -0.04 3.06 3.19 1qi3A1 PHE 79 HD2 0.10 0.05 -0.01 -0.04 7.28 7.38 1qi3A1 PHE 79 HE2 0.06 -0.01 -0.04 -0.04 7.38 7.35 1qi3A1 PHE 79 HZ 0.07 -0.02 0.01 -0.04 7.32 7.34 1qi3A1 TRP 80 H 0.28 0.27 -0.15 -0.55 7.97 7.83 1qi3A1 TRP 80 HA -0.14 0.10 0.54 -0.75 4.62 4.37 1qi3A1 TRP 80 HB2 0.02 0.09 -0.06 -0.04 3.23 3.24 1qi3A1 TRP 80 HB3 0.10 0.15 -0.03 -0.04 3.23 3.41 1qi3A1 TRP 80 HD1 0.19 0.04 -0.00 -0.04 7.22 7.40 1qi3A1 TRP 80 HE1 0.20 0.30 0.19 -0.04 10.20 10.85 1qi3A1 TRP 80 HE3 -0.28 -0.05 -0.45 -0.04 7.59 6.78 1qi3A1 TRP 80 HZ2 0.36 0.14 -0.05 -0.04 7.44 7.84 1qi3A1 TRP 80 HZ3 -0.88 -0.05 -0.30 -0.04 7.13 5.85 1qi3A1 TRP 80 HH2 -0.40 0.01 -0.16 -0.04 7.19 6.59 1qi3A1 HIS 81 H -0.43 0.37 0.32 -0.55 8.41 8.12 1qi3A1 HIS 81 HA -0.34 0.14 1.08 -0.75 4.63 4.75 1qi3A1 HIS 81 HB2 -0.03 0.07 0.06 -0.04 3.26 3.32 1qi3A1 HIS 81 HB3 -0.16 0.02 0.08 -0.04 3.20 3.10 1qi3A1 HIS 81 HD2 -0.62 -0.18 0.07 -0.04 6.97 6.20 1qi3A1 HIS 81 HE1 -0.17 0.03 0.02 -0.04 7.75 7.58 1qi3A1 ASP 82 H -0.09 0.33 0.27 -0.55 8.40 8.36 1qi3A1 ASP 82 HA -0.22 0.18 0.41 -0.75 4.63 4.24 1qi3A1 ASP 82 HB2 -0.17 -0.01 0.20 -0.04 2.71 2.69 1qi3A1 ASP 82 HB3 -0.06 0.11 0.20 -0.04 2.70 2.91 1qi3A1 PHE 83 H -0.41 0.20 0.10 -0.55 8.34 7.67 1qi3A1 PHE 83 HA -0.66 0.14 0.60 -0.75 4.62 3.94 1qi3A1 PHE 83 HB2 -0.36 0.01 0.05 -0.04 3.15 2.82 1qi3A1 PHE 83 HB3 -0.45 0.05 0.14 -0.04 3.06 2.76 1qi3A1 PHE 83 HD2 -1.58 0.01 -0.09 -0.04 7.28 5.59 1qi3A1 PHE 83 HE2 -1.84 0.07 -0.10 -0.04 7.38 5.46 1qi3A1 PHE 83 HZ -1.34 0.03 -0.15 -0.04 7.32 5.81 1qi3A1 ASN 84 H -0.06 -0.03 -0.39 -0.55 8.53 7.50 1qi3A1 ASN 84 HA 0.01 0.08 0.48 -0.75 4.76 4.58 1qi3A1 ASN 84 HB2 -0.00 0.01 0.09 -0.04 2.88 2.93 1qi3A1 ASN 84 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 1qi3A1 ASN 84 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 1qi3A1 ASN 84 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 1qi3A1 LYS 85 H 0.02 0.12 0.21 -0.55 8.42 8.21 1qi3A1 LYS 85 HA 0.02 0.43 0.62 -0.75 4.32 4.64 1qi3A1 LYS 85 HB2 0.02 -0.15 0.10 -0.04 1.87 1.80 1qi3A1 LYS 85 HB3 -0.06 0.10 0.18 -0.04 1.79 1.96 1qi3A1 LYS 85 HG2 -0.11 -0.06 0.13 -0.04 1.46 1.38 1qi3A1 LYS 85 HG3 -0.46 0.01 0.04 -0.04 1.46 1.02 1qi3A1 LYS 85 HD2 -0.34 -0.01 -0.11 -0.04 1.69 1.19 1qi3A1 LYS 85 HD3 -0.03 0.08 -0.28 -0.04 1.68 1.41 1qi3A1 LYS 85 HE2 -1.19 -0.01 -0.04 -0.04 2.99 1.72 1qi3A1 LYS 85 HE3 -0.41 -0.03 -0.06 -0.04 2.99 2.45 1qi3A1 ASN 86 H 0.06 0.05 -0.28 -0.55 8.53 7.81 1qi3A1 ASN 86 HA 0.12 0.13 0.71 -0.75 4.76 4.96 1qi3A1 ASN 86 HB2 0.11 0.02 0.18 -0.04 2.88 3.15 1qi3A1 ASN 86 HB3 0.12 0.08 0.14 -0.04 2.79 3.09 1qi3A1 ASN 86 HD21 0.07 0.01 0.08 -0.04 7.03 7.15 1qi3A1 ASN 86 HD22 0.07 0.04 0.07 -0.04 7.74 7.89 1qi3A1 GLY 87 H 0.12 0.50 0.10 -0.55 8.43 8.60 1qi3A1 GLY 87 HA2 0.11 0.13 0.70 -0.51 4.01 4.44 1qi3A1 GLY 87 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 1qi3A1 ARG 88 H -0.04 0.20 0.21 -0.55 8.46 8.28 1qi3A1 ARG 88 HA -0.05 0.18 0.67 -0.75 4.34 4.39 1qi3A1 ARG 88 HB2 -0.37 0.13 0.22 -0.04 1.90 1.83 1qi3A1 ARG 88 HB3 -0.25 0.02 0.25 -0.04 1.80 1.78 1qi3A1 ARG 88 HG2 0.24 -0.10 0.02 -0.04 1.67 1.78 1qi3A1 ARG 88 HG3 0.05 0.22 0.27 -0.04 1.67 2.17 1qi3A1 ARG 88 HD2 -0.10 0.02 0.09 -0.04 3.22 3.20 1qi3A1 ARG 88 HD3 -0.04 -0.01 0.07 -0.04 3.22 3.19 1qi3A1 TYR 89 H -0.08 0.13 -0.17 -0.55 8.29 7.62 1qi3A1 TYR 89 HA -0.27 0.08 0.73 -0.75 4.56 4.35 1qi3A1 TYR 89 HB2 -0.53 0.13 -0.00 -0.04 3.06 2.61 1qi3A1 TYR 89 HB3 -0.97 -0.05 0.01 -0.04 2.98 1.94 1qi3A1 TYR 89 HD2 -0.31 0.01 -0.01 -0.04 7.15 6.79 1qi3A1 TYR 89 HE2 -0.51 0.01 -0.05 -0.04 6.85 6.25 1qi3A1 GLY 90 H -0.02 0.24 -0.11 -0.55 8.43 7.99 1qi3A1 GLY 90 HA2 0.04 0.18 0.28 -0.51 4.01 4.00 1qi3A1 GLY 90 HA3 0.08 0.06 0.61 -0.51 4.01 4.24 1qi3A1 SER 91 H 0.15 0.12 0.15 -0.55 8.46 8.33 1qi3A1 SER 91 HA 0.13 0.16 0.59 -0.75 4.49 4.62 1qi3A1 SER 91 HB2 0.09 -0.08 0.20 -0.04 3.95 4.12 1qi3A1 SER 91 HB3 0.08 0.15 0.14 -0.04 3.93 4.26 1qi3A1 ASP 92 H 0.10 0.15 0.13 -0.55 8.40 8.23 1qi3A1 ASP 92 HA 0.12 0.20 0.42 -0.75 4.63 4.61 1qi3A1 ASP 92 HB2 0.10 -0.07 0.09 -0.04 2.71 2.78 1qi3A1 ASP 92 HB3 0.09 -0.03 0.15 -0.04 2.70 2.87 1qi3A1 ALA 93 H 0.07 0.05 -0.03 -0.55 8.40 7.94 1qi3A1 ALA 93 HA 0.03 0.16 0.39 -0.75 4.34 4.16 1qi3A1 ALA 93 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 1qi3A1 GLN 94 H 0.09 -0.02 -0.36 -0.55 8.47 7.63 1qi3A1 GLN 94 HA 0.05 0.11 0.42 -0.75 4.36 4.18 1qi3A1 GLN 94 HB2 0.23 -0.00 0.03 -0.04 2.15 2.37 1qi3A1 GLN 94 HB3 0.19 -0.00 -0.09 -0.04 2.02 2.07 1qi3A1 GLN 94 HG2 0.06 0.09 0.00 -0.04 2.40 2.51 1qi3A1 GLN 94 HG3 0.07 -0.08 -0.00 -0.04 2.39 2.33 1qi3A1 GLN 94 HE21 0.04 0.10 0.07 -0.04 6.97 7.14 1qi3A1 GLN 94 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 1qi3A1 LEU 95 H 0.02 0.42 -0.33 -0.55 8.37 7.94 1qi3A1 LEU 95 HA -0.69 -0.00 0.41 -0.75 4.35 3.32 1qi3A1 LEU 95 HB2 -0.27 0.12 0.11 -0.04 1.64 1.56 1qi3A1 LEU 95 HB3 -0.03 0.09 0.13 -0.04 1.64 1.79 1qi3A1 LEU 95 HG -0.80 -0.02 -0.01 -0.04 1.64 0.76 1qi3A1 LEU 95 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.72 1qi3A1 LEU 95 HD23 -0.32 -0.00 -0.01 -0.04 0.89 0.52 1qi3A1 ARG 96 H 0.02 0.57 -0.03 -0.55 8.46 8.46 1qi3A1 ARG 96 HA -0.02 0.11 0.47 -0.75 4.34 4.15 1qi3A1 ARG 96 HB2 -0.03 0.03 0.16 -0.04 1.90 2.02 1qi3A1 ARG 96 HB3 -0.08 0.02 0.05 -0.04 1.80 1.75 1qi3A1 ARG 96 HG2 -0.36 0.21 0.12 -0.04 1.67 1.60 1qi3A1 ARG 96 HG3 0.03 0.03 0.09 -0.04 1.67 1.78 1qi3A1 ARG 96 HD2 -0.04 -0.11 -0.02 -0.04 3.22 3.01 1qi3A1 ARG 96 HD3 -0.14 0.04 0.03 -0.04 3.22 3.11 1qi3A1 GLN 97 H -0.02 0.36 -0.29 -0.55 8.47 7.98 1qi3A1 GLN 97 HA -0.03 0.05 0.36 -0.75 4.36 3.98 1qi3A1 GLN 97 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 1qi3A1 GLN 97 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 1qi3A1 GLN 97 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.36 1qi3A1 GLN 97 HG3 -0.01 0.03 0.03 -0.04 2.39 2.41 1qi3A1 GLN 97 HE21 0.01 -0.08 -0.12 -0.04 6.97 6.74 1qi3A1 GLN 97 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 1qi3A1 ALA 98 H -0.05 0.67 -0.06 -0.55 8.40 8.41 1qi3A1 ALA 98 HA -0.04 -0.03 0.52 -0.75 4.34 4.04 1qi3A1 ALA 98 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 1qi3A1 ALA 99 H -0.06 0.75 -0.08 -0.55 8.40 8.46 1qi3A1 ALA 99 HA -0.06 -0.01 0.39 -0.75 4.34 3.90 1qi3A1 ALA 99 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 1qi3A1 SER 100 H -0.03 0.39 -0.34 -0.55 8.46 7.93 1qi3A1 SER 100 HA -0.03 0.07 0.45 -0.75 4.49 4.23 1qi3A1 SER 100 HB2 -0.03 0.14 0.12 -0.04 3.95 4.13 1qi3A1 SER 100 HB3 -0.03 0.05 0.11 -0.04 3.93 4.03 1qi3A1 ALA 101 H -0.03 0.53 -0.06 -0.55 8.40 8.29 1qi3A1 ALA 101 HA -0.02 0.02 0.52 -0.75 4.34 4.10 1qi3A1 ALA 101 HB3 -0.03 0.02 0.20 -0.04 1.41 1.56 1qi3A1 LEU 102 H -0.04 0.56 -0.05 -0.55 8.37 8.30 1qi3A1 LEU 102 HA -0.02 -0.01 0.35 -0.75 4.35 3.92 1qi3A1 LEU 102 HB2 -0.05 0.13 0.16 -0.04 1.64 1.85 1qi3A1 LEU 102 HB3 -0.05 0.18 -0.08 -0.04 1.64 1.66 1qi3A1 LEU 102 HG -0.03 0.00 -0.11 -0.04 1.64 1.46 1qi3A1 LEU 102 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1qi3A1 LEU 102 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.66 1qi3A1 GLY 103 H -0.03 0.43 -0.18 -0.55 8.43 8.10 1qi3A1 GLY 103 HA2 -0.03 0.16 0.38 -0.51 4.01 4.02 1qi3A1 GLY 103 HA3 -0.03 0.08 0.30 -0.51 4.01 3.86 1qi3A1 GLY 104 H -0.02 0.34 -0.43 -0.55 8.43 7.78 1qi3A1 GLY 104 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.93 1qi3A1 GLY 104 HA3 -0.01 0.02 0.33 -0.51 4.01 3.83 1qi3A1 ALA 105 H -0.01 0.45 -0.21 -0.55 8.40 8.08 1qi3A1 ALA 105 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1qi3A1 ALA 105 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 1qi3A1 GLY 106 H -0.01 0.28 -0.74 -0.55 8.43 7.41 1qi3A1 GLY 106 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 1qi3A1 GLY 106 HA3 -0.00 0.04 0.50 -0.51 4.01 4.04 1qi3A1 VAL 107 H -0.01 0.55 -0.07 -0.55 8.24 8.16 1qi3A1 VAL 107 HA -0.00 0.20 0.55 -0.75 4.13 4.13 1qi3A1 VAL 107 HB -0.00 -0.04 -0.05 -0.04 2.12 1.99 1qi3A1 VAL 107 HG13 0.03 -0.04 -0.41 -0.04 0.97 0.51 1qi3A1 VAL 107 HG23 0.05 0.05 -0.24 -0.04 0.95 0.76 1qi3A1 LYS 108 H -0.06 0.59 0.19 -0.55 8.42 8.58 1qi3A1 LYS 108 HA -0.08 0.10 0.44 -0.75 4.32 4.02 1qi3A1 LYS 108 HB2 -0.15 -0.11 0.13 -0.04 1.87 1.70 1qi3A1 LYS 108 HB3 -0.15 -0.06 -0.07 -0.04 1.79 1.47 1qi3A1 LYS 108 HG2 -0.13 -0.00 0.06 -0.04 1.46 1.35 1qi3A1 LYS 108 HG3 -0.13 0.18 0.14 -0.04 1.46 1.61 1qi3A1 LYS 108 HD2 -0.33 -0.11 -0.03 -0.04 1.69 1.17 1qi3A1 LYS 108 HD3 -0.38 0.01 0.03 -0.04 1.68 1.30 1qi3A1 LYS 108 HE2 -1.13 0.00 0.00 -0.04 2.99 1.83 1qi3A1 LYS 108 HE3 -0.32 0.01 0.02 -0.04 2.99 2.66 1qi3A1 VAL 109 H -0.13 0.29 0.24 -0.55 8.24 8.09 1qi3A1 VAL 109 HA -0.18 0.16 0.95 -0.75 4.13 4.32 1qi3A1 VAL 109 HB -0.24 -0.06 0.04 -0.04 2.12 1.82 1qi3A1 VAL 109 HG13 -0.10 0.06 0.03 -0.04 0.97 0.92 1qi3A1 VAL 109 HG23 -0.54 -0.02 -0.12 -0.04 0.95 0.23 1qi3A1 LEU 110 H -0.17 0.86 0.39 -0.55 8.37 8.91 1qi3A1 LEU 110 HA -0.29 0.26 0.75 -0.75 4.35 4.31 1qi3A1 LEU 110 HB2 0.04 -0.16 -0.00 -0.04 1.64 1.47 1qi3A1 LEU 110 HB3 -0.06 -0.03 -0.34 -0.04 1.64 1.17 1qi3A1 LEU 110 HG -0.08 0.05 -0.32 -0.04 1.64 1.25 1qi3A1 LEU 110 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.53 1qi3A1 LEU 110 HD23 -0.07 0.03 -0.46 -0.04 0.89 0.34 1qi3A1 TYR 111 H -0.28 0.60 0.32 -0.55 8.29 8.38 1qi3A1 TYR 111 HA -0.08 0.16 0.90 -0.75 4.56 4.79 1qi3A1 TYR 111 HB2 -0.06 0.00 0.06 -0.04 3.06 3.02 1qi3A1 TYR 111 HB3 -0.26 0.06 -0.06 -0.04 2.98 2.68 1qi3A1 TYR 111 HD2 -0.20 0.07 -0.00 -0.04 7.15 6.97 1qi3A1 TYR 111 HE2 -0.12 0.04 -0.10 -0.04 6.85 6.63 1qi3A1 ASP 112 H 0.05 0.38 0.03 -0.55 8.40 8.32 1qi3A1 ASP 112 HA -0.05 0.13 0.63 -0.75 4.63 4.59 1qi3A1 ASP 112 HB2 0.46 0.26 0.06 -0.04 2.71 3.45 1qi3A1 ASP 112 HB3 -0.02 -0.11 -0.06 -0.04 2.70 2.47 1qi3A1 VAL 113 H -0.25 0.79 0.41 -0.55 8.24 8.64 1qi3A1 VAL 113 HA -0.90 0.08 0.79 -0.75 4.13 3.35 1qi3A1 VAL 113 HB -0.31 -0.03 -0.01 -0.04 2.12 1.73 1qi3A1 VAL 113 HG13 -0.56 0.03 -0.28 -0.04 0.97 0.13 1qi3A1 VAL 113 HG23 -1.02 0.02 -0.06 -0.04 0.95 -0.16 1qi3A1 VAL 114 H -0.24 0.21 0.04 -0.55 8.24 7.70 1qi3A1 VAL 114 HA 0.23 0.12 0.79 -0.75 4.13 4.52 1qi3A1 VAL 114 HB 0.58 0.06 0.19 -0.04 2.12 2.92 1qi3A1 VAL 114 HG13 0.24 0.01 -0.00 -0.04 0.97 1.17 1qi3A1 VAL 114 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.88 1qi3A1 PRO 115 HA -0.70 0.14 0.41 -0.51 4.44 3.78 1qi3A1 PRO 115 HB2 -0.61 0.04 -0.13 -0.04 2.28 1.54 1qi3A1 PRO 115 HB3 -1.38 0.04 0.00 -0.04 2.02 0.64 1qi3A1 PRO 115 HG2 -0.07 0.07 -0.07 -0.04 2.03 1.92 1qi3A1 PRO 115 HG3 -0.20 0.04 -0.10 -0.04 2.03 1.72 1qi3A1 PRO 115 HD2 0.30 0.19 0.11 -0.04 3.68 4.25 1qi3A1 PRO 115 HD3 0.08 0.18 -0.55 -0.04 3.65 3.32 1qi3A1 ASN 116 H 0.22 0.06 -0.26 -0.55 8.53 8.01 1qi3A1 ASN 116 HA 0.34 0.11 0.36 -0.75 4.76 4.81 1qi3A1 ASN 116 HB2 0.75 0.09 0.01 -0.04 2.88 3.69 1qi3A1 ASN 116 HB3 0.28 -0.07 -0.05 -0.04 2.79 2.91 1qi3A1 ASN 116 HD21 0.40 -0.13 -0.10 -0.04 7.03 7.16 1qi3A1 ASN 116 HD22 0.71 -0.04 -0.24 -0.04 7.74 8.12 1qi3A1 HIS 117 H -0.16 0.27 -0.11 -0.55 8.41 7.87 1qi3A1 HIS 117 HA 0.18 0.22 0.68 -0.75 4.63 4.96 1qi3A1 HIS 117 HB2 0.20 0.00 -0.00 -0.04 3.26 3.42 1qi3A1 HIS 117 HB3 0.23 -0.07 -0.25 -0.04 3.20 3.06 1qi3A1 HIS 117 HD2 0.08 -0.03 -0.27 -0.04 6.97 6.70 1qi3A1 HIS 117 HE1 -0.61 -0.06 -0.07 -0.04 7.75 6.96 1qi3A1 MET 118 H 0.03 0.46 0.30 -0.55 8.47 8.71 1qi3A1 MET 118 HA -1.32 0.12 0.55 -0.75 4.52 3.11 1qi3A1 MET 118 HB2 -1.65 0.05 -0.01 -0.04 2.15 0.51 1qi3A1 MET 118 HB3 -1.12 0.06 -0.34 -0.04 2.03 0.59 1qi3A1 MET 118 HG2 0.04 -0.00 -0.10 -0.04 2.63 2.52 1qi3A1 MET 118 HG3 -0.14 -0.05 -0.42 -0.04 2.56 1.91 1qi3A1 MET 118 HE3 -0.31 -0.03 -0.12 -0.04 2.10 1.60 1qi3A1 ASN 119 H -0.79 0.95 0.15 -0.55 8.53 8.30 1qi3A1 ASN 119 HA -1.03 -0.00 0.55 -0.75 4.76 3.52 1qi3A1 ASN 119 HB2 -0.51 0.18 -0.17 -0.04 2.88 2.34 1qi3A1 ASN 119 HB3 -0.15 -0.03 0.02 -0.04 2.79 2.58 1qi3A1 ASN 119 HD21 0.32 0.03 -0.04 -0.04 7.03 7.29 1qi3A1 ASN 119 HD22 0.12 -0.04 -0.02 -0.04 7.74 7.76 1qi3A1 ARG 120 H -0.22 0.41 0.20 -0.55 8.46 8.29 1qi3A1 ARG 120 HA -0.05 0.10 0.27 -0.75 4.34 3.91 1qi3A1 ARG 120 HB2 -0.29 0.06 0.18 -0.04 1.90 1.81 1qi3A1 ARG 120 HB3 -0.22 -0.09 0.08 -0.04 1.80 1.54 1qi3A1 ARG 120 HG2 -0.47 -0.00 -0.12 -0.04 1.67 1.04 1qi3A1 ARG 120 HG3 -0.89 0.02 0.05 -0.04 1.67 0.81 1qi3A1 ARG 120 HD2 -1.89 0.00 0.07 -0.04 3.22 1.36 1qi3A1 ARG 120 HD3 -0.62 0.05 0.07 -0.04 3.22 2.68 1qi3A1 GLY 121 H -0.03 -0.02 -0.20 -0.55 8.43 7.64 1qi3A1 GLY 121 HA2 -0.06 0.13 0.40 -0.51 4.01 3.97 1qi3A1 GLY 121 HA3 -0.00 -0.05 0.23 -0.51 4.01 3.68 1qi3A1 TYR 122 H 0.07 0.39 -0.40 -0.55 8.29 7.81 1qi3A1 TYR 122 HA -0.06 0.02 0.37 -0.75 4.56 4.13 1qi3A1 TYR 122 HB2 -0.10 -0.06 0.07 -0.04 3.06 2.93 1qi3A1 TYR 122 HB3 -0.16 0.06 -0.01 -0.04 2.98 2.82 1qi3A1 TYR 122 HD2 -0.28 0.03 -0.23 -0.04 7.15 6.64 1qi3A1 TYR 122 HE2 -0.05 0.13 0.03 -0.04 6.85 6.92 1qi3A1 PRO 123 HA -0.17 0.12 0.41 -0.51 4.44 4.29 1qi3A1 PRO 123 HB2 -0.22 0.00 0.01 -0.04 2.28 2.02 1qi3A1 PRO 123 HB3 -0.18 0.03 0.12 -0.04 2.02 1.96 1qi3A1 PRO 123 HG2 -0.56 -0.03 0.12 -0.04 2.03 1.52 1qi3A1 PRO 123 HG3 -0.27 0.03 0.11 -0.04 2.03 1.86 1qi3A1 PRO 123 HD2 -1.25 -0.00 0.22 -0.04 3.68 2.61 1qi3A1 PRO 123 HD3 -0.28 0.29 0.29 -0.04 3.65 3.90 1qi3A1 ASP 124 H -0.68 0.09 -0.13 -0.55 8.40 7.13 1qi3A1 ASP 124 HA -0.03 0.21 0.93 -0.75 4.63 4.99 1qi3A1 ASP 124 HB2 -0.06 0.03 -0.07 -0.04 2.71 2.57 1qi3A1 ASP 124 HB3 -0.02 -0.05 0.12 -0.04 2.70 2.71 1qi3A1 LYS 125 H 0.04 0.43 0.08 -0.55 8.42 8.42 1qi3A1 LYS 125 HA 0.22 0.03 0.61 -0.75 4.32 4.41 1qi3A1 LYS 125 HB2 0.15 -0.05 -0.02 -0.04 1.87 1.91 1qi3A1 LYS 125 HB3 0.27 -0.02 -0.22 -0.04 1.79 1.79 1qi3A1 LYS 125 HG2 0.06 0.11 -0.22 -0.04 1.46 1.36 1qi3A1 LYS 125 HG3 0.03 0.02 -0.18 -0.04 1.46 1.29 1qi3A1 LYS 125 HD2 0.04 0.16 0.10 -0.04 1.69 1.95 1qi3A1 LYS 125 HD3 0.12 -0.10 -0.00 -0.04 1.68 1.65 1qi3A1 LYS 125 HE2 0.02 0.13 0.14 -0.04 2.99 3.23 1qi3A1 LYS 125 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 1qi3A1 GLU 126 H 0.04 0.06 0.10 -0.55 8.60 8.26 1qi3A1 GLU 126 HA -0.01 0.19 0.60 -0.75 4.29 4.32 1qi3A1 GLU 126 HB2 -0.08 -0.10 0.05 -0.04 2.09 1.92 1qi3A1 GLU 126 HB3 -0.05 0.06 0.10 -0.04 1.99 2.06 1qi3A1 GLU 126 HG2 0.02 0.08 -0.04 -0.04 2.34 2.36 1qi3A1 GLU 126 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 1qi3A1 ILE 127 H -0.06 0.15 -0.13 -0.55 8.25 7.66 1qi3A1 ILE 127 HA -0.16 0.16 0.83 -0.75 4.18 4.25 1qi3A1 ILE 127 HB -0.22 0.13 0.18 -0.04 1.89 1.94 1qi3A1 ILE 127 HG12 -0.35 0.12 -0.08 -0.04 1.49 1.14 1qi3A1 ILE 127 HG13 -0.30 -0.22 -0.16 -0.04 1.21 0.49 1qi3A1 ILE 127 HG23 -0.31 0.00 -0.16 -0.04 0.93 0.42 1qi3A1 ILE 127 HD13 -0.99 -0.00 -0.04 -0.04 0.88 -0.19 1qi3A1 ASN 128 H -0.10 0.26 -0.01 -0.55 8.53 8.14 1qi3A1 ASN 128 HA 0.02 0.18 0.74 -0.75 4.76 4.95 1qi3A1 ASN 128 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1qi3A1 ASN 128 HB3 0.02 0.02 -0.01 -0.04 2.79 2.77 1qi3A1 ASN 128 HD21 -0.01 0.23 -0.16 -0.04 7.03 7.05 1qi3A1 ASN 128 HD22 -0.03 -0.07 -0.29 -0.04 7.74 7.32 1qi3A1 LEU 129 H 0.16 0.25 -0.01 -0.55 8.37 8.22 1qi3A1 LEU 129 HA -0.12 0.19 0.80 -0.75 4.35 4.46 1qi3A1 LEU 129 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 1qi3A1 LEU 129 HB3 -0.47 0.01 -0.01 -0.04 1.64 1.14 1qi3A1 LEU 129 HG -0.34 -0.07 -0.25 -0.04 1.64 0.94 1qi3A1 LEU 129 HD13 -0.73 0.00 -0.09 -0.04 0.93 0.07 1qi3A1 LEU 129 HD23 -0.97 0.02 -0.07 -0.04 0.89 -0.17 1qi3A1 PRO 130 HA 0.19 0.07 0.54 -0.51 4.44 4.73 1qi3A1 PRO 130 HB2 0.14 0.16 0.02 -0.04 2.28 2.56 1qi3A1 PRO 130 HB3 0.12 0.03 0.06 -0.04 2.02 2.19 1qi3A1 PRO 130 HG2 0.34 -0.04 -0.04 -0.04 2.03 2.25 1qi3A1 PRO 130 HG3 0.18 0.06 0.02 -0.04 2.03 2.26 1qi3A1 PRO 130 HD2 0.18 0.05 0.21 -0.04 3.68 4.08 1qi3A1 PRO 130 HD3 0.10 0.26 0.08 -0.04 3.65 4.05 1qi3A1 ALA 131 H 0.12 0.13 0.17 -0.55 8.40 8.28 1qi3A1 ALA 131 HA 0.28 -0.01 0.53 -0.75 4.34 4.39 1qi3A1 ALA 131 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1qi3A1 GLY 132 H 0.12 0.10 0.19 -0.55 8.43 8.29 1qi3A1 GLY 132 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 1qi3A1 GLY 132 HA3 0.04 0.16 0.49 -0.51 4.01 4.19 1qi3A1 GLN 133 H -0.01 0.02 -0.13 -0.55 8.47 7.80 1qi3A1 GLN 133 HA -0.14 0.25 0.82 -0.75 4.36 4.54 1qi3A1 GLN 133 HB2 -0.63 0.00 -0.07 -0.04 2.15 1.41 1qi3A1 GLN 133 HB3 -0.71 0.01 0.04 -0.04 2.02 1.32 1qi3A1 GLN 133 HG2 -0.02 0.01 -0.55 -0.04 2.40 1.81 1qi3A1 GLN 133 HG3 0.09 0.05 -0.23 -0.04 2.39 2.26 1qi3A1 GLN 133 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.02 1qi3A1 GLN 133 HE22 0.20 0.01 -0.04 -0.04 7.69 7.82 1qi3A1 GLY 134 H -0.05 -0.08 0.07 -0.55 8.43 7.82 1qi3A1 GLY 134 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 1qi3A1 GLY 134 HA3 0.01 0.19 0.51 -0.51 4.01 4.21 1qi3A1 PHE 135 H -0.14 0.00 -0.00 -0.55 8.34 7.65 1qi3A1 PHE 135 HA -0.28 0.15 0.60 -0.75 4.62 4.33 1qi3A1 PHE 135 HB2 -0.46 0.09 -0.05 -0.04 3.15 2.68 1qi3A1 PHE 135 HB3 -0.73 0.00 -0.01 -0.04 3.06 2.29 1qi3A1 PHE 135 HD2 -0.42 0.13 -0.05 -0.04 7.28 6.89 1qi3A1 PHE 135 HE2 -0.41 -0.03 -0.04 -0.04 7.38 6.86 1qi3A1 PHE 135 HZ -0.11 0.02 -0.03 -0.04 7.32 7.16 1qi3A1 TRP 136 H 0.27 -0.05 -0.01 -0.55 7.97 7.63 1qi3A1 TRP 136 HA 0.14 0.28 0.97 -0.75 4.62 5.25 1qi3A1 TRP 136 HB2 0.08 -0.13 -0.01 -0.04 3.23 3.12 1qi3A1 TRP 136 HB3 0.08 0.07 0.04 -0.04 3.23 3.38 1qi3A1 TRP 136 HD1 0.12 -0.14 -0.12 -0.04 7.22 7.04 1qi3A1 TRP 136 HE1 0.07 0.40 -0.33 -0.04 10.20 10.30 1qi3A1 TRP 136 HE3 0.08 0.18 -0.35 -0.04 7.59 7.46 1qi3A1 TRP 136 HZ2 -0.07 -0.00 0.01 -0.04 7.44 7.33 1qi3A1 TRP 136 HZ3 -0.03 0.11 -0.10 -0.04 7.13 7.07 1qi3A1 TRP 136 HH2 -0.15 -0.03 -0.08 -0.04 7.19 6.89 1qi3A1 ARG 137 H 0.38 0.84 0.16 -0.55 8.46 9.29 1qi3A1 ARG 137 HA 0.19 0.12 0.21 -0.75 4.34 4.10 1qi3A1 ARG 137 HB2 0.23 0.05 -0.09 -0.04 1.90 2.05 1qi3A1 ARG 137 HB3 0.24 0.09 0.14 -0.04 1.80 2.23 1qi3A1 ARG 137 HG2 0.14 -0.01 -0.44 -0.04 1.67 1.32 1qi3A1 ARG 137 HG3 0.15 -0.06 -0.12 -0.04 1.67 1.61 1qi3A1 ARG 137 HD2 0.19 -0.03 -0.03 -0.04 3.22 3.31 1qi3A1 ARG 137 HD3 0.15 0.08 0.03 -0.04 3.22 3.43 1qi3A1 ASN 138 H 0.24 0.16 -0.12 -0.55 8.53 8.27 1qi3A1 ASN 138 HA 0.10 0.29 0.55 -0.75 4.76 4.95 1qi3A1 ASN 138 HB2 0.05 0.04 0.15 -0.04 2.88 3.08 1qi3A1 ASN 138 HB3 0.08 0.06 0.03 -0.04 2.79 2.92 1qi3A1 ASN 138 HD21 -0.10 0.02 0.05 -0.04 7.03 6.96 1qi3A1 ASN 138 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.70 1qi3A1 ASP 139 H 0.20 0.36 -0.83 -0.55 8.40 7.58 1qi3A1 ASP 139 HA 0.10 0.03 0.53 -0.75 4.63 4.54 1qi3A1 ASP 139 HB2 0.16 0.34 0.08 -0.04 2.71 3.25 1qi3A1 ASP 139 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 1qi3A1 CYS 140 H 0.11 0.32 -0.25 -0.55 8.50 8.13 1qi3A1 CYS 140 HA 0.06 0.17 0.80 -0.75 4.58 4.85 1qi3A1 CYS 140 HB2 0.09 0.12 0.07 -0.04 2.97 3.21 1qi3A1 CYS 140 HB3 0.07 -0.08 0.17 -0.04 2.97 3.09 1qi3A1 ALA 141 H 0.05 0.07 0.14 -0.55 8.40 8.12 1qi3A1 ALA 141 HA 0.04 0.08 0.52 -0.75 4.34 4.23 1qi3A1 ALA 141 HB3 0.03 0.00 0.08 -0.04 1.41 1.49 1qi3A1 ASP 142 H 0.04 0.17 0.11 -0.55 8.40 8.17 1qi3A1 ASP 142 HA 0.08 0.17 0.72 -0.75 4.63 4.85 1qi3A1 ASP 142 HB2 0.08 0.06 -0.14 -0.04 2.71 2.66 1qi3A1 ASP 142 HB3 0.05 -0.01 0.15 -0.04 2.70 2.84 1qi3A1 PRO 143 HA 0.02 0.04 0.39 -0.51 4.44 4.38 1qi3A1 PRO 143 HB2 0.04 -0.04 0.09 -0.04 2.28 2.33 1qi3A1 PRO 143 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 1qi3A1 PRO 143 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 1qi3A1 PRO 143 HG3 0.03 -0.02 -0.04 -0.04 2.03 1.96 1qi3A1 PRO 143 HD2 0.10 0.19 0.15 -0.04 3.68 4.08 1qi3A1 PRO 143 HD3 0.07 0.35 -0.14 -0.04 3.65 3.88 1qi3A1 GLY 144 H 0.08 0.22 0.00 -0.55 8.43 8.19 1qi3A1 GLY 144 HA2 0.03 0.19 0.56 -0.51 4.01 4.28 1qi3A1 GLY 144 HA3 0.04 -0.02 0.24 -0.51 4.01 3.76 1qi3A1 ASN 145 H 0.03 0.15 0.05 -0.55 8.53 8.21 1qi3A1 ASN 145 HA 0.06 0.05 0.50 -0.75 4.76 4.61 1qi3A1 ASN 145 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 1qi3A1 ASN 145 HB3 -0.02 0.02 0.22 -0.04 2.79 2.97 1qi3A1 ASN 145 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 1qi3A1 ASN 145 HD22 -0.07 0.01 0.06 -0.04 7.74 7.70 1qi3A1 TYR 146 H 0.13 0.74 0.33 -0.55 8.29 8.94 1qi3A1 TYR 146 HA 0.02 0.05 0.42 -0.75 4.56 4.29 1qi3A1 TYR 146 HB2 0.02 0.05 -0.31 -0.04 3.06 2.78 1qi3A1 TYR 146 HB3 0.05 -0.07 -0.21 -0.04 2.98 2.71 1qi3A1 TYR 146 HD2 0.06 0.12 -0.05 -0.04 7.15 7.25 1qi3A1 TYR 146 HE2 0.23 -0.04 0.01 -0.04 6.85 7.01 1qi3A1 PRO 147 HA 0.01 0.31 0.58 -0.51 4.44 4.84 1qi3A1 PRO 147 HB2 -0.10 -0.04 -0.00 -0.04 2.28 2.09 1qi3A1 PRO 147 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.90 1qi3A1 PRO 147 HG2 -0.38 -0.01 -0.03 -0.04 2.03 1.58 1qi3A1 PRO 147 HG3 -0.21 0.03 -0.26 -0.04 2.03 1.55 1qi3A1 PRO 147 HD2 -2.52 0.06 0.14 -0.04 3.68 1.32 1qi3A1 PRO 147 HD3 -0.66 0.09 0.05 -0.04 3.65 3.08 1qi3A1 ASN 148 H 0.10 0.41 0.34 -0.55 8.53 8.83 1qi3A1 ASN 148 HA 0.14 0.16 0.73 -0.75 4.76 5.03 1qi3A1 ASN 148 HB2 0.10 0.20 0.26 -0.04 2.88 3.40 1qi3A1 ASN 148 HB3 0.13 0.11 0.03 -0.04 2.79 3.02 1qi3A1 ASN 148 HD21 0.12 0.41 -0.06 -0.04 7.03 7.46 1qi3A1 ASN 148 HD22 0.10 0.06 -0.36 -0.04 7.74 7.49 1qi3A1 ASP 149 H 0.08 0.21 0.16 -0.55 8.40 8.30 1qi3A1 ASP 149 HA 0.07 0.19 0.58 -0.75 4.63 4.71 1qi3A1 ASP 149 HB2 0.06 -0.03 0.14 -0.04 2.71 2.84 1qi3A1 ASP 149 HB3 0.05 0.03 0.07 -0.04 2.70 2.81 1qi3A1 CYS 150 H 0.10 0.09 -0.25 -0.55 8.50 7.89 1qi3A1 CYS 150 HA 0.10 0.18 0.68 -0.75 4.58 4.79 1qi3A1 CYS 150 HB2 0.12 0.15 0.13 -0.04 2.97 3.33 1qi3A1 CYS 150 HB3 0.15 0.10 0.05 -0.04 2.97 3.23 1qi3A1 ASP 151 H 0.10 0.33 -0.47 -0.55 8.40 7.82 1qi3A1 ASP 151 HA 0.15 -0.05 0.56 -0.75 4.63 4.54 1qi3A1 ASP 151 HB2 0.18 0.19 -0.22 -0.04 2.71 2.82 1qi3A1 ASP 151 HB3 0.15 -0.08 -0.06 -0.04 2.70 2.66 1qi3A1 ASP 152 H 0.12 0.07 0.09 -0.55 8.40 8.13 1qi3A1 ASP 152 HA 0.05 0.22 0.64 -0.75 4.63 4.79 1qi3A1 ASP 152 HB2 0.04 0.03 0.21 -0.04 2.71 2.95 1qi3A1 ASP 152 HB3 0.05 0.05 0.07 -0.04 2.70 2.83 1qi3A1 GLY 153 H 0.11 0.25 -0.56 -0.55 8.43 7.68 1qi3A1 GLY 153 HA2 -0.02 0.14 0.53 -0.51 4.01 4.15 1qi3A1 GLY 153 HA3 0.08 -0.03 -0.33 -0.51 4.01 3.21 1qi3A1 ASP 154 H -0.04 0.49 0.12 -0.55 8.40 8.42 1qi3A1 ASP 154 HA 0.02 0.05 0.24 -0.75 4.63 4.18 1qi3A1 ASP 154 HB2 -0.09 -0.10 -0.26 -0.04 2.71 2.22 1qi3A1 ASP 154 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1qi3A1 ARG 155 H 0.13 0.11 0.08 -0.55 8.46 8.23 1qi3A1 ARG 155 HA 0.28 0.23 0.79 -0.75 4.34 4.89 1qi3A1 ARG 155 HB2 0.14 -0.16 -0.01 -0.04 1.90 1.82 1qi3A1 ARG 155 HB3 0.13 0.13 -0.09 -0.04 1.80 1.93 1qi3A1 ARG 155 HG2 0.06 -0.10 -0.13 -0.04 1.67 1.46 1qi3A1 ARG 155 HG3 0.02 0.07 -0.68 -0.04 1.67 1.04 1qi3A1 ARG 155 HD2 0.07 0.02 -0.24 -0.04 3.22 3.03 1qi3A1 ARG 155 HD3 0.06 0.02 -0.29 -0.04 3.22 2.97 1qi3A1 PHE 156 H 0.24 0.13 0.03 -0.55 8.34 8.19 1qi3A1 PHE 156 HA -0.22 0.13 0.64 -0.75 4.62 4.42 1qi3A1 PHE 156 HB2 -0.56 0.08 -0.04 -0.04 3.15 2.59 1qi3A1 PHE 156 HB3 -0.20 -0.06 0.08 -0.04 3.06 2.85 1qi3A1 PHE 156 HD2 -0.48 -0.02 -0.03 -0.04 7.28 6.71 1qi3A1 PHE 156 HE2 -0.45 0.00 -0.08 -0.04 7.38 6.82 1qi3A1 PHE 156 HZ -0.34 -0.01 -0.10 -0.04 7.32 6.82 1qi3A1 ILE 157 H -0.30 0.25 0.06 -0.55 8.25 7.71 1qi3A1 ILE 157 HA -0.32 0.10 0.31 -0.75 4.18 3.52 1qi3A1 ILE 157 HB -0.76 -0.03 0.09 -0.04 1.89 1.15 1qi3A1 ILE 157 HG12 -0.55 0.08 0.02 -0.04 1.49 0.99 1qi3A1 ILE 157 HG13 -1.54 -0.10 -0.15 -0.04 1.21 -0.62 1qi3A1 ILE 157 HG23 -0.33 0.03 0.03 -0.04 0.93 0.62 1qi3A1 ILE 157 HD13 -0.73 0.01 -0.06 -0.04 0.88 0.06 1qi3A1 GLY 158 H -0.29 0.09 0.26 -0.55 8.43 7.95 1qi3A1 GLY 158 HA2 -0.09 0.15 0.38 -0.51 4.01 3.94 1qi3A1 GLY 158 HA3 -0.10 -0.02 0.34 -0.51 4.01 3.72 1qi3A1 GLY 159 H -0.05 0.40 -0.06 -0.55 8.43 8.18 1qi3A1 GLY 159 HA2 0.13 -0.11 0.27 -0.51 4.01 3.78 1qi3A1 GLY 159 HA3 0.08 0.27 0.40 -0.51 4.01 4.24 1qi3A1 ASP 160 H 0.02 0.05 -0.22 -0.55 8.40 7.71 1qi3A1 ASP 160 HA 0.03 0.17 0.55 -0.75 4.63 4.63 1qi3A1 ASP 160 HB2 -0.05 0.04 0.09 -0.04 2.71 2.75 1qi3A1 ASP 160 HB3 -0.02 0.10 0.03 -0.04 2.70 2.77 1qi3A1 ALA 161 H 0.18 -0.02 -0.18 -0.55 8.40 7.83 1qi3A1 ALA 161 HA 0.12 0.23 0.85 -0.75 4.34 4.80 1qi3A1 ALA 161 HB3 0.29 0.07 0.16 -0.04 1.41 1.89 1qi3A1 ASP 162 H 0.29 0.09 -0.27 -0.55 8.40 7.97 1qi3A1 ASP 162 HA 0.39 0.20 0.67 -0.75 4.63 5.13 1qi3A1 ASP 162 HB2 0.26 0.08 0.19 -0.04 2.71 3.20 1qi3A1 ASP 162 HB3 0.29 0.16 -0.02 -0.04 2.70 3.09 1qi3A1 LEU 163 H 0.28 0.60 0.39 -0.55 8.37 9.10 1qi3A1 LEU 163 HA -0.06 0.12 0.76 -0.75 4.35 4.42 1qi3A1 LEU 163 HB2 0.21 0.14 0.02 -0.04 1.64 1.97 1qi3A1 LEU 163 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.54 1qi3A1 LEU 163 HG 0.03 -0.01 -0.09 -0.04 1.64 1.53 1qi3A1 LEU 163 HD13 0.23 0.01 -0.24 -0.04 0.93 0.89 1qi3A1 LEU 163 HD23 -0.90 -0.00 -0.08 -0.04 0.89 -0.13 1qi3A1 ASN 164 H 0.01 0.71 0.08 -0.55 8.53 8.79 1qi3A1 ASN 164 HA 0.17 0.21 0.65 -0.75 4.76 5.03 1qi3A1 ASN 164 HB2 0.14 0.06 -0.22 -0.04 2.88 2.83 1qi3A1 ASN 164 HB3 0.14 -0.01 0.18 -0.04 2.79 3.06 1qi3A1 ASN 164 HD21 0.11 -0.05 0.03 -0.04 7.03 7.08 1qi3A1 ASN 164 HD22 0.17 0.67 0.24 -0.04 7.74 8.78 1qi3A1 THR 165 H 0.22 0.41 0.00 -0.55 8.28 8.37 1qi3A1 THR 165 HA 0.36 0.08 0.25 -0.75 4.39 4.32 1qi3A1 THR 165 HB 0.46 -0.00 -0.01 -0.04 4.32 4.73 1qi3A1 THR 165 HG23 0.21 0.04 -0.08 -0.04 1.22 1.34 1qi3A1 GLY 166 H 0.16 0.00 -0.58 -0.55 8.43 7.47 1qi3A1 GLY 166 HA2 0.04 0.12 0.43 -0.51 4.01 4.09 1qi3A1 GLY 166 HA3 0.06 -0.01 0.17 -0.51 4.01 3.72 1qi3A1 HIS 167 H 0.24 0.49 -0.22 -0.55 8.41 8.38 1qi3A1 HIS 167 HA 0.06 0.14 0.51 -0.75 4.63 4.58 1qi3A1 HIS 167 HB2 0.10 0.21 0.21 -0.04 3.26 3.74 1qi3A1 HIS 167 HB3 0.18 -0.09 0.19 -0.04 3.20 3.44 1qi3A1 HIS 167 HD2 -0.11 0.18 -0.08 -0.04 6.97 6.92 1qi3A1 HIS 167 HE1 0.16 0.02 -0.00 -0.04 7.75 7.89 1qi3A1 PRO 168 HA 0.11 0.10 0.36 -0.51 4.44 4.50 1qi3A1 PRO 168 HB2 0.05 -0.00 0.07 -0.04 2.28 2.35 1qi3A1 PRO 168 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1qi3A1 PRO 168 HG2 -0.15 0.04 0.11 -0.04 2.03 1.99 1qi3A1 PRO 168 HG3 -0.08 0.09 0.14 -0.04 2.03 2.13 1qi3A1 PRO 168 HD2 -0.75 0.08 0.24 -0.04 3.68 3.22 1qi3A1 PRO 168 HD3 -0.17 0.28 0.34 -0.04 3.65 4.06 1qi3A1 GLN 169 H 0.84 0.11 -0.34 -0.55 8.47 8.54 1qi3A1 GLN 169 HA 0.15 0.12 0.56 -0.75 4.36 4.43 1qi3A1 GLN 169 HB2 0.26 0.03 0.03 -0.04 2.15 2.42 1qi3A1 GLN 169 HB3 0.35 0.01 0.01 -0.04 2.02 2.34 1qi3A1 GLN 169 HG2 -0.24 0.01 -0.23 -0.04 2.40 1.89 1qi3A1 GLN 169 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 1qi3A1 GLN 169 HE21 -0.13 0.03 -0.01 -0.04 6.97 6.82 1qi3A1 GLN 169 HE22 -0.34 -0.01 -0.04 -0.04 7.69 7.25 1qi3A1 VAL 170 H 0.28 0.30 -0.15 -0.55 8.24 8.12 1qi3A1 VAL 170 HA -0.13 0.06 0.60 -0.75 4.13 3.91 1qi3A1 VAL 170 HB 0.21 0.20 0.13 -0.04 2.12 2.63 1qi3A1 VAL 170 HG13 0.19 -0.02 -0.15 -0.04 0.97 0.94 1qi3A1 VAL 170 HG23 -0.14 -0.01 0.02 -0.04 0.95 0.77 1qi3A1 TYR 171 H 0.37 0.68 -0.10 -0.55 8.29 8.69 1qi3A1 TYR 171 HA 0.64 0.06 0.41 -0.75 4.56 4.91 1qi3A1 TYR 171 HB2 0.07 0.16 0.01 -0.04 3.06 3.27 1qi3A1 TYR 171 HB3 0.11 0.01 -0.01 -0.04 2.98 3.05 1qi3A1 TYR 171 HD2 -0.28 0.03 -0.13 -0.04 7.15 6.73 1qi3A1 TYR 171 HE2 -0.54 0.03 -0.08 -0.04 6.85 6.22 1qi3A1 GLY 172 H 0.29 0.43 -0.28 -0.55 8.43 8.33 1qi3A1 GLY 172 HA2 0.13 0.03 0.37 -0.51 4.01 4.02 1qi3A1 GLY 172 HA3 0.13 0.12 0.27 -0.51 4.01 4.02 1qi3A1 MET 173 H -0.04 0.33 -0.45 -0.55 8.47 7.77 1qi3A1 MET 173 HA -0.16 -0.00 0.42 -0.75 4.52 4.03 1qi3A1 MET 173 HB2 -0.21 0.13 0.16 -0.04 2.15 2.18 1qi3A1 MET 173 HB3 -0.34 0.16 0.19 -0.04 2.03 2.00 1qi3A1 MET 173 HG2 -0.31 -0.05 -0.18 -0.04 2.63 2.05 1qi3A1 MET 173 HG3 -0.26 -0.04 0.01 -0.04 2.56 2.22 1qi3A1 MET 173 HE3 -0.47 -0.02 -0.07 -0.04 2.10 1.50 1qi3A1 PHE 174 H -0.12 0.51 -0.22 -0.55 8.34 7.95 1qi3A1 PHE 174 HA -0.80 -0.01 0.48 -0.75 4.62 3.53 1qi3A1 PHE 174 HB2 -0.46 0.16 0.14 -0.04 3.15 2.95 1qi3A1 PHE 174 HB3 -1.64 -0.05 -0.01 -0.04 3.06 1.31 1qi3A1 PHE 174 HD2 -0.26 0.03 -0.05 -0.04 7.28 6.96 1qi3A1 PHE 174 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.12 1qi3A1 PHE 174 HZ 0.38 0.05 -0.09 -0.04 7.32 7.62 1qi3A1 ARG 175 H -0.19 0.65 -0.07 -0.55 8.46 8.29 1qi3A1 ARG 175 HA -0.14 0.02 0.33 -0.75 4.34 3.80 1qi3A1 ARG 175 HB2 -0.21 0.19 0.12 -0.04 1.90 1.96 1qi3A1 ARG 175 HB3 -0.04 0.09 0.12 -0.04 1.80 1.93 1qi3A1 ARG 175 HG2 0.17 -0.01 0.01 -0.04 1.67 1.79 1qi3A1 ARG 175 HG3 0.18 -0.01 -0.04 -0.04 1.67 1.76 1qi3A1 ARG 175 HD2 0.05 -0.00 -0.27 -0.04 3.22 2.96 1qi3A1 ARG 175 HD3 0.13 0.05 -0.12 -0.04 3.22 3.24 1qi3A1 ASP 176 H -0.18 0.53 -0.27 -0.55 8.40 7.92 1qi3A1 ASP 176 HA -0.07 0.05 0.42 -0.75 4.63 4.28 1qi3A1 ASP 176 HB2 -0.13 0.09 0.10 -0.04 2.71 2.74 1qi3A1 ASP 176 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.52 1qi3A1 GLU 177 H -0.47 0.41 -0.26 -0.55 8.60 7.74 1qi3A1 GLU 177 HA -0.34 0.01 0.53 -0.75 4.29 3.73 1qi3A1 GLU 177 HB2 -1.24 0.03 0.13 -0.04 2.09 0.97 1qi3A1 GLU 177 HB3 -0.99 0.12 0.15 -0.04 1.99 1.22 1qi3A1 GLU 177 HG2 -2.12 -0.05 -0.01 -0.04 2.34 0.12 1qi3A1 GLU 177 HG3 -0.24 0.00 -0.13 -0.04 2.34 1.92 1qi3A1 PHE 178 H -0.55 0.61 -0.14 -0.55 8.34 7.72 1qi3A1 PHE 178 HA -0.28 -0.02 0.33 -0.75 4.62 3.90 1qi3A1 PHE 178 HB2 -0.23 0.15 0.04 -0.04 3.15 3.07 1qi3A1 PHE 178 HB3 -0.51 -0.00 -0.07 -0.04 3.06 2.44 1qi3A1 PHE 178 HD2 -0.47 0.00 -0.14 -0.04 7.28 6.64 1qi3A1 PHE 178 HE2 -0.98 -0.06 -0.12 -0.04 7.38 6.18 1qi3A1 PHE 178 HZ -0.82 -0.07 -0.11 -0.04 7.32 6.27 1qi3A1 THR 179 H 0.01 0.41 -0.24 -0.55 8.28 7.91 1qi3A1 THR 179 HA 0.14 0.17 0.52 -0.75 4.39 4.45 1qi3A1 THR 179 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1qi3A1 THR 179 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.20 1qi3A1 ASN 180 H -0.00 0.38 -0.23 -0.55 8.53 8.13 1qi3A1 ASN 180 HA 0.06 0.02 0.47 -0.75 4.76 4.56 1qi3A1 ASN 180 HB2 -0.02 0.09 0.16 -0.04 2.88 3.07 1qi3A1 ASN 180 HB3 -0.05 0.14 0.22 -0.04 2.79 3.05 1qi3A1 ASN 180 HD21 0.13 -0.03 -0.01 -0.04 7.03 7.08 1qi3A1 ASN 180 HD22 0.07 0.02 0.07 -0.04 7.74 7.86 1qi3A1 LEU 181 H 0.08 0.58 -0.12 -0.55 8.37 8.36 1qi3A1 LEU 181 HA 0.12 -0.04 0.42 -0.75 4.35 4.10 1qi3A1 LEU 181 HB2 0.09 0.26 0.20 -0.04 1.64 2.15 1qi3A1 LEU 181 HB3 0.28 0.08 0.02 -0.04 1.64 1.97 1qi3A1 LEU 181 HG -0.69 -0.00 -0.00 -0.04 1.64 0.91 1qi3A1 LEU 181 HD13 -0.64 -0.02 -0.00 -0.04 0.93 0.23 1qi3A1 LEU 181 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1qi3A1 ARG 182 H 0.21 0.39 -0.33 -0.55 8.46 8.17 1qi3A1 ARG 182 HA 0.12 -0.01 0.56 -0.75 4.34 4.26 1qi3A1 ARG 182 HB2 0.20 0.11 0.21 -0.04 1.90 2.38 1qi3A1 ARG 182 HB3 0.11 0.02 -0.08 -0.04 1.80 1.80 1qi3A1 ARG 182 HG2 0.08 0.22 0.11 -0.04 1.67 2.04 1qi3A1 ARG 182 HG3 0.18 -0.11 -0.02 -0.04 1.67 1.69 1qi3A1 ARG 182 HD2 0.19 -0.03 0.10 -0.04 3.22 3.44 1qi3A1 ARG 182 HD3 0.14 0.05 0.11 -0.04 3.22 3.48 1qi3A1 SER 183 H 0.10 0.47 -0.08 -0.55 8.46 8.40 1qi3A1 SER 183 HA 0.03 0.17 0.85 -0.75 4.49 4.79 1qi3A1 SER 183 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 1qi3A1 SER 183 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 1qi3A1 GLN 184 H 0.06 0.67 0.08 -0.55 8.47 8.73 1qi3A1 GLN 184 HA -0.15 0.24 1.02 -0.75 4.36 4.71 1qi3A1 GLN 184 HB2 -0.25 0.04 -0.00 -0.04 2.15 1.89 1qi3A1 GLN 184 HB3 -0.49 -0.08 0.10 -0.04 2.02 1.50 1qi3A1 GLN 184 HG2 -0.09 0.08 -0.12 -0.04 2.40 2.23 1qi3A1 GLN 184 HG3 -0.02 0.00 -0.11 -0.04 2.39 2.22 1qi3A1 GLN 184 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1qi3A1 GLN 184 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1qi3A1 TYR 185 H 0.11 0.28 -0.06 -0.55 8.29 8.06 1qi3A1 TYR 185 HA -0.01 0.15 0.83 -0.75 4.56 4.77 1qi3A1 TYR 185 HB2 -0.12 0.09 0.20 -0.04 3.06 3.19 1qi3A1 TYR 185 HB3 -0.06 -0.05 0.16 -0.04 2.98 2.99 1qi3A1 TYR 185 HD2 -0.08 0.06 -0.13 -0.04 7.15 6.96 1qi3A1 TYR 185 HE2 -0.05 -0.05 -0.05 -0.04 6.85 6.66 1qi3A1 GLY 186 H 0.05 0.08 -0.17 -0.55 8.43 7.85 1qi3A1 GLY 186 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 1qi3A1 GLY 186 HA3 0.03 0.01 0.33 -0.51 4.01 3.88 1qi3A1 ALA 187 H 0.16 0.32 -0.04 -0.55 8.40 8.29 1qi3A1 ALA 187 HA -0.04 0.11 0.49 -0.75 4.34 4.15 1qi3A1 ALA 187 HB3 -0.02 -0.04 -0.11 -0.04 1.41 1.20 1qi3A1 GLY 188 H -0.20 0.82 0.49 -0.55 8.43 9.00 1qi3A1 GLY 188 HA2 -0.06 0.16 0.79 -0.51 4.01 4.39 1qi3A1 GLY 188 HA3 -0.12 -0.05 0.36 -0.51 4.01 3.70 1qi3A1 GLY 189 H -0.47 0.14 0.20 -0.55 8.43 7.75 1qi3A1 GLY 189 HA2 -0.30 0.06 0.33 -0.51 4.01 3.59 1qi3A1 GLY 189 HA3 -0.09 0.24 0.72 -0.51 4.01 4.37 1qi3A1 PHE 190 H -0.02 0.53 0.33 -0.55 8.34 8.62 1qi3A1 PHE 190 HA -0.20 0.19 0.98 -0.75 4.62 4.84 1qi3A1 PHE 190 HB2 -0.48 -0.01 -0.03 -0.04 3.15 2.58 1qi3A1 PHE 190 HB3 -0.89 -0.01 -0.07 -0.04 3.06 2.04 1qi3A1 PHE 190 HD2 -0.23 0.05 -0.10 -0.04 7.28 6.95 1qi3A1 PHE 190 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 1qi3A1 PHE 190 HZ 0.03 0.21 -0.02 -0.04 7.32 7.50 1qi3A1 ARG 191 H -0.16 0.80 0.19 -0.55 8.46 8.73 1qi3A1 ARG 191 HA -0.13 0.23 0.81 -0.75 4.34 4.50 1qi3A1 ARG 191 HB2 -0.55 0.04 -0.17 -0.04 1.90 1.18 1qi3A1 ARG 191 HB3 -0.39 -0.07 -0.02 -0.04 1.80 1.28 1qi3A1 ARG 191 HG2 -0.18 0.09 -0.13 -0.04 1.67 1.41 1qi3A1 ARG 191 HG3 -1.40 -0.05 -0.15 -0.04 1.67 0.03 1qi3A1 ARG 191 HD2 -0.04 -0.05 -0.15 -0.04 3.22 2.94 1qi3A1 ARG 191 HD3 0.01 0.03 -0.66 -0.04 3.22 2.56 1qi3A1 PHE 192 H 0.22 0.75 0.29 -0.55 8.34 9.06 1qi3A1 PHE 192 HA 0.08 0.17 0.90 -0.75 4.62 5.02 1qi3A1 PHE 192 HB2 0.21 -0.02 0.17 -0.04 3.15 3.46 1qi3A1 PHE 192 HB3 0.33 0.01 -0.04 -0.04 3.06 3.32 1qi3A1 PHE 192 HD2 0.14 0.03 -0.08 -0.04 7.28 7.33 1qi3A1 PHE 192 HE2 -0.15 0.03 -0.10 -0.04 7.38 7.12 1qi3A1 PHE 192 HZ -0.41 0.04 -0.13 -0.04 7.32 6.78 1qi3A1 ASN 193 H 0.23 0.69 0.34 -0.55 8.53 9.24 1qi3A1 ASN 193 HA 0.27 -0.01 0.64 -0.75 4.76 4.91 1qi3A1 ASN 193 HB2 0.40 -0.02 -0.01 -0.04 2.88 3.21 1qi3A1 ASN 193 HB3 0.32 0.17 0.14 -0.04 2.79 3.38 1qi3A1 ASN 193 HD21 0.21 -0.00 -0.02 -0.04 7.03 7.18 1qi3A1 ASN 193 HD22 0.28 -0.03 0.04 -0.04 7.74 7.99 1qi3A1 PHE 194 H 0.30 0.10 0.18 -0.55 8.34 8.37 1qi3A1 PHE 194 HA 0.04 0.01 0.39 -0.75 4.62 4.31 1qi3A1 PHE 194 HB2 0.18 -0.03 -0.02 -0.04 3.15 3.24 1qi3A1 PHE 194 HB3 0.25 0.10 -0.10 -0.04 3.06 3.27 1qi3A1 PHE 194 HD2 0.16 0.01 0.02 -0.04 7.28 7.43 1qi3A1 PHE 194 HE2 0.11 0.09 -0.23 -0.04 7.38 7.32 1qi3A1 PHE 194 HZ 0.09 0.26 -0.19 -0.04 7.32 7.45 1qi3A1 VAL 195 H -0.11 0.37 -0.07 -0.55 8.24 7.87 1qi3A1 VAL 195 HA -0.57 0.11 0.28 -0.75 4.13 3.20 1qi3A1 VAL 195 HB -0.36 0.18 -0.13 -0.04 2.12 1.77 1qi3A1 VAL 195 HG13 -1.28 -0.02 -0.23 -0.04 0.97 -0.59 1qi3A1 VAL 195 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 1qi3A1 ARG 196 H -0.50 -0.01 -0.38 -0.55 8.46 7.01 1qi3A1 ARG 196 HA -0.25 0.14 0.42 -0.75 4.34 3.89 1qi3A1 ARG 196 HB2 -0.38 0.04 0.02 -0.04 1.90 1.55 1qi3A1 ARG 196 HB3 -0.40 -0.05 -0.01 -0.04 1.80 1.30 1qi3A1 ARG 196 HG2 -1.20 -0.15 -0.08 -0.04 1.67 0.20 1qi3A1 ARG 196 HG3 -1.07 0.06 -0.26 -0.04 1.67 0.36 1qi3A1 ARG 196 HD2 -0.46 0.02 -0.06 -0.04 3.22 2.68 1qi3A1 ARG 196 HD3 -0.69 -0.03 -0.03 -0.04 3.22 2.44 1qi3A1 GLY 197 H -0.38 0.45 -0.31 -0.55 8.43 7.65 1qi3A1 GLY 197 HA2 0.14 0.08 0.32 -0.51 4.01 4.04 1qi3A1 GLY 197 HA3 0.45 0.01 0.23 -0.51 4.01 4.19 1qi3A1 TYR 198 H -0.28 0.53 -0.36 -0.55 8.29 7.62 1qi3A1 TYR 198 HA 0.13 -0.03 0.25 -0.75 4.56 4.16 1qi3A1 TYR 198 HB2 0.18 -0.07 -0.00 -0.04 3.06 3.13 1qi3A1 TYR 198 HB3 0.24 0.13 -0.05 -0.04 2.98 3.25 1qi3A1 TYR 198 HD2 0.28 0.08 -0.37 -0.04 7.15 7.11 1qi3A1 TYR 198 HE2 0.34 -0.02 -0.14 -0.04 6.85 6.99 1qi3A1 ALA 199 H 0.20 0.03 0.02 -0.55 8.40 8.10 1qi3A1 ALA 199 HA 0.08 0.23 0.53 -0.75 4.34 4.43 1qi3A1 ALA 199 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1qi3A1 PRO 200 HA -0.11 0.10 0.38 -0.51 4.44 4.30 1qi3A1 PRO 200 HB2 -0.30 0.03 -0.05 -0.04 2.28 1.91 1qi3A1 PRO 200 HB3 -0.93 0.13 0.09 -0.04 2.02 1.27 1qi3A1 PRO 200 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1qi3A1 PRO 200 HG3 0.16 0.07 0.12 -0.04 2.03 2.34 1qi3A1 PRO 200 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 1qi3A1 PRO 200 HD3 0.08 0.26 0.28 -0.04 3.65 4.23 1qi3A1 GLU 201 H -0.11 0.13 -0.16 -0.55 8.60 7.91 1qi3A1 GLU 201 HA -0.17 0.32 0.35 -0.75 4.29 4.04 1qi3A1 GLU 201 HB2 -0.09 -0.08 -0.03 -0.04 2.09 1.85 1qi3A1 GLU 201 HB3 -0.11 0.04 -0.05 -0.04 1.99 1.83 1qi3A1 GLU 201 HG2 -0.08 0.01 0.02 -0.04 2.34 2.25 1qi3A1 GLU 201 HG3 -0.11 0.16 0.06 -0.04 2.34 2.41 1qi3A1 ARG 202 H -0.08 0.26 -0.54 -0.55 8.46 7.54 1qi3A1 ARG 202 HA -0.30 0.07 0.46 -0.75 4.34 3.81 1qi3A1 ARG 202 HB2 -0.20 -0.09 0.01 -0.04 1.90 1.58 1qi3A1 ARG 202 HB3 -0.14 0.16 -0.01 -0.04 1.80 1.77 1qi3A1 ARG 202 HG2 -2.29 0.01 -0.18 -0.04 1.67 -0.83 1qi3A1 ARG 202 HG3 -0.89 -0.02 0.03 -0.04 1.67 0.76 1qi3A1 ARG 202 HD2 -0.28 -0.08 -0.19 -0.04 3.22 2.62 1qi3A1 ARG 202 HD3 -0.33 0.18 -0.11 -0.04 3.22 2.92 1qi3A1 VAL 203 H -0.04 0.35 -0.22 -0.55 8.24 7.78 1qi3A1 VAL 203 HA 0.13 -0.01 0.38 -0.75 4.13 3.87 1qi3A1 VAL 203 HB -0.15 0.24 0.20 -0.04 2.12 2.37 1qi3A1 VAL 203 HG13 -0.50 0.02 -0.13 -0.04 0.97 0.31 1qi3A1 VAL 203 HG23 0.20 -0.02 -0.05 -0.04 0.95 1.04 1qi3A1 ASN 204 H -0.15 0.30 -0.11 -0.55 8.53 8.02 1qi3A1 ASN 204 HA -0.06 0.18 0.43 -0.75 4.76 4.56 1qi3A1 ASN 204 HB2 -0.18 0.07 0.07 -0.04 2.88 2.80 1qi3A1 ASN 204 HB3 -0.12 0.03 0.13 -0.04 2.79 2.79 1qi3A1 ASN 204 HD21 -0.06 -0.04 -0.05 -0.04 7.03 6.85 1qi3A1 ASN 204 HD22 -0.09 -0.03 -0.04 -0.04 7.74 7.55 1qi3A1 SER 205 H -0.08 0.34 -0.31 -0.55 8.46 7.87 1qi3A1 SER 205 HA 0.02 0.03 0.40 -0.75 4.49 4.19 1qi3A1 SER 205 HB2 -0.16 0.10 0.17 -0.04 3.95 4.01 1qi3A1 SER 205 HB3 -0.00 -0.05 -0.08 -0.04 3.93 3.75 1qi3A1 TRP 206 H 0.18 0.61 -0.10 -0.55 7.97 8.11 1qi3A1 TRP 206 HA 0.16 -0.01 0.42 -0.75 4.62 4.44 1qi3A1 TRP 206 HB2 0.12 0.11 0.13 -0.04 3.23 3.55 1qi3A1 TRP 206 HB3 0.32 -0.04 -0.10 -0.04 3.23 3.37 1qi3A1 TRP 206 HD1 -0.36 -0.03 -0.01 -0.04 7.22 6.78 1qi3A1 TRP 206 HE1 -0.81 0.30 0.14 -0.04 10.20 9.79 1qi3A1 TRP 206 HE3 0.03 0.01 -0.18 -0.04 7.59 7.41 1qi3A1 TRP 206 HZ2 0.12 0.04 -0.01 -0.04 7.44 7.55 1qi3A1 TRP 206 HZ3 -0.31 -0.04 -0.17 -0.04 7.13 6.57 1qi3A1 TRP 206 HH2 -0.30 -0.03 -0.10 -0.04 7.19 6.72 1qi3A1 MET 207 H 0.24 0.57 -0.29 -0.55 8.47 8.44 1qi3A1 MET 207 HA 0.23 -0.03 0.27 -0.75 4.52 4.24 1qi3A1 MET 207 HB2 0.09 0.13 0.11 -0.04 2.15 2.45 1qi3A1 MET 207 HB3 0.13 0.08 -0.11 -0.04 2.03 2.09 1qi3A1 MET 207 HG2 0.14 0.08 -0.04 -0.04 2.63 2.76 1qi3A1 MET 207 HG3 0.13 0.05 -0.10 -0.04 2.56 2.60 1qi3A1 MET 207 HE3 0.22 0.09 -0.18 -0.04 2.10 2.18 1qi3A1 THR 208 H 0.12 0.70 -0.09 -0.55 8.28 8.47 1qi3A1 THR 208 HA 0.09 -0.02 0.38 -0.75 4.39 4.09 1qi3A1 THR 208 HB 0.08 0.05 0.15 -0.04 4.32 4.56 1qi3A1 THR 208 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 1qi3A1 ASP 209 H 0.20 0.45 -0.30 -0.55 8.40 8.21 1qi3A1 ASP 209 HA 0.13 0.04 0.51 -0.75 4.63 4.56 1qi3A1 ASP 209 HB2 0.29 0.07 0.11 -0.04 2.71 3.14 1qi3A1 ASP 209 HB3 0.19 -0.07 -0.06 -0.04 2.70 2.72 1qi3A1 SER 210 H 0.22 0.47 -0.06 -0.55 8.46 8.55 1qi3A1 SER 210 HA 0.15 0.18 1.01 -0.75 4.49 5.07 1qi3A1 SER 210 HB2 0.24 0.08 -0.05 -0.04 3.95 4.18 1qi3A1 SER 210 HB3 0.23 -0.07 -0.26 -0.04 3.93 3.78 1qi3A1 ALA 211 H 0.19 0.63 0.02 -0.55 8.40 8.70 1qi3A1 ALA 211 HA 0.15 0.07 0.44 -0.75 4.34 4.25 1qi3A1 ALA 211 HB3 0.29 0.02 -0.09 -0.04 1.41 1.58 1qi3A1 ASP 212 H 0.11 0.18 -0.00 -0.55 8.40 8.15 1qi3A1 ASP 212 HA 0.10 0.07 0.10 -0.75 4.63 4.14 1qi3A1 ASP 212 HB2 0.08 0.20 0.17 -0.04 2.71 3.12 1qi3A1 ASP 212 HB3 0.07 -0.06 0.04 -0.04 2.70 2.71 1qi3A1 ASN 213 H 0.10 0.02 -0.30 -0.55 8.53 7.80 1qi3A1 ASN 213 HA 0.08 0.16 0.70 -0.75 4.76 4.95 1qi3A1 ASN 213 HB2 0.08 -0.04 0.02 -0.04 2.88 2.90 1qi3A1 ASN 213 HB3 0.07 0.07 0.15 -0.04 2.79 3.04 1qi3A1 ASN 213 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1qi3A1 ASN 213 HD22 0.05 0.00 -0.03 -0.04 7.74 7.73 1qi3A1 SER 214 H 0.13 0.47 -0.35 -0.55 8.46 8.17 1qi3A1 SER 214 HA 0.19 0.13 0.59 -0.75 4.49 4.64 1qi3A1 SER 214 HB2 0.15 0.19 0.04 -0.04 3.95 4.29 1qi3A1 SER 214 HB3 0.06 0.00 0.01 -0.04 3.93 3.96 1qi3A1 PHE 215 H 0.18 0.45 0.34 -0.55 8.34 8.76 1qi3A1 PHE 215 HA 0.12 0.27 0.71 -0.75 4.62 4.97 1qi3A1 PHE 215 HB2 -0.02 0.04 -0.00 -0.04 3.15 3.13 1qi3A1 PHE 215 HB3 -0.08 -0.05 0.04 -0.04 3.06 2.93 1qi3A1 PHE 215 HD2 0.04 -0.07 -0.37 -0.04 7.28 6.84 1qi3A1 PHE 215 HE2 -0.00 -0.07 -0.18 -0.04 7.38 7.08 1qi3A1 PHE 215 HZ -0.03 -0.07 -0.16 -0.04 7.32 7.02 1qi3A1 CYS 216 H -0.75 0.52 0.32 -0.55 8.50 8.04 1qi3A1 CYS 216 HA -0.02 0.19 0.80 -0.75 4.58 4.80 1qi3A1 CYS 216 HB2 0.29 -0.09 0.05 -0.04 2.97 3.17 1qi3A1 CYS 216 HB3 0.20 0.03 -0.08 -0.04 2.97 3.08 1qi3A1 VAL 217 H 0.05 0.45 0.31 -0.55 8.24 8.50 1qi3A1 VAL 217 HA -0.14 0.40 0.56 -0.75 4.13 4.20 1qi3A1 VAL 217 HB -0.22 0.16 -0.20 -0.04 2.12 1.81 1qi3A1 VAL 217 HG13 -0.23 -0.03 -0.16 -0.04 0.97 0.50 1qi3A1 VAL 217 HG23 -0.88 -0.02 -0.29 -0.04 0.95 -0.28 1qi3A1 GLY 218 H -0.01 0.57 0.28 -0.55 8.43 8.72 1qi3A1 GLY 218 HA2 0.08 0.15 0.97 -0.51 4.01 4.70 1qi3A1 GLY 218 HA3 -0.66 0.07 0.28 -0.51 4.01 3.19 1qi3A1 GLU 219 H 0.03 0.67 0.21 -0.55 8.60 8.96 1qi3A1 GLU 219 HA 0.40 0.12 0.77 -0.75 4.29 4.82 1qi3A1 GLU 219 HB2 0.20 0.05 -0.01 -0.04 2.09 2.28 1qi3A1 GLU 219 HB3 0.16 -0.03 0.27 -0.04 1.99 2.35 1qi3A1 GLU 219 HG2 0.11 -0.02 -0.32 -0.04 2.34 2.07 1qi3A1 GLU 219 HG3 0.16 0.02 -0.08 -0.04 2.34 2.41 1qi3A1 LEU 220 H -0.02 0.33 0.03 -0.55 8.37 8.16 1qi3A1 LEU 220 HA -0.28 0.05 0.83 -0.75 4.35 4.20 1qi3A1 LEU 220 HB2 -0.77 0.04 -0.10 -0.04 1.64 0.77 1qi3A1 LEU 220 HB3 -0.26 0.05 0.12 -0.04 1.64 1.51 1qi3A1 LEU 220 HG -0.07 -0.05 -0.20 -0.04 1.64 1.27 1qi3A1 LEU 220 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.51 1qi3A1 LEU 220 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 1qi3A1 TRP 221 H -0.10 0.19 -0.10 -0.55 7.97 7.42 1qi3A1 TRP 221 HA -0.55 0.14 0.72 -0.75 4.62 4.18 1qi3A1 TRP 221 HB2 -0.82 -0.05 -0.09 -0.04 3.23 2.23 1qi3A1 TRP 221 HB3 -0.33 0.00 0.14 -0.04 3.23 2.99 1qi3A1 TRP 221 HD1 -0.04 0.01 -0.22 -0.04 7.22 6.93 1qi3A1 TRP 221 HE1 -0.23 0.05 -0.09 -0.04 10.20 9.88 1qi3A1 TRP 221 HE3 -0.06 -0.05 -0.07 -0.04 7.59 7.38 1qi3A1 TRP 221 HZ2 -0.18 0.11 -0.12 -0.04 7.44 7.21 1qi3A1 TRP 221 HZ3 0.07 -0.11 -0.13 -0.04 7.13 6.92 1qi3A1 TRP 221 HH2 0.18 0.00 -0.22 -0.04 7.19 7.11 1qi3A1 LYS 222 H 0.00 0.29 -0.19 -0.55 8.42 7.96 1qi3A1 LYS 222 HA -0.25 0.07 0.56 -0.75 4.32 3.95 1qi3A1 LYS 222 HB2 -0.28 -0.03 -0.34 -0.04 1.87 1.18 1qi3A1 LYS 222 HB3 -0.19 -0.01 -0.05 -0.04 1.79 1.50 1qi3A1 LYS 222 HG2 -0.62 0.11 -0.21 -0.04 1.46 0.70 1qi3A1 LYS 222 HG3 -0.43 0.02 0.01 -0.04 1.46 1.01 1qi3A1 LYS 222 HD2 -0.44 -0.05 -0.06 -0.04 1.69 1.09 1qi3A1 LYS 222 HD3 -0.52 -0.04 -0.10 -0.04 1.68 0.98 1qi3A1 LYS 222 HE2 -1.87 -0.02 -0.25 -0.04 2.99 0.81 1qi3A1 LYS 222 HE3 -0.66 0.08 -0.11 -0.04 2.99 2.26 1qi3A1 GLY 223 H -0.30 0.12 0.05 -0.55 8.43 7.76 1qi3A1 GLY 223 HA2 -1.71 0.12 0.53 -0.51 4.01 2.44 1qi3A1 GLY 223 HA3 -0.56 0.03 0.31 -0.51 4.01 3.28 1qi3A1 PRO 224 HA -0.17 0.17 0.35 -0.51 4.44 4.28 1qi3A1 PRO 224 HB2 -0.08 -0.01 0.05 -0.04 2.28 2.20 1qi3A1 PRO 224 HB3 -0.14 0.20 -0.01 -0.04 2.02 2.02 1qi3A1 PRO 224 HG2 -0.10 0.00 0.07 -0.04 2.03 1.96 1qi3A1 PRO 224 HG3 -0.31 0.10 -0.07 -0.04 2.03 1.71 1qi3A1 PRO 224 HD2 -0.49 0.06 0.19 -0.04 3.68 3.41 1qi3A1 PRO 224 HD3 -1.60 0.06 0.19 -0.04 3.65 2.25 1qi3A1 SER 225 H -0.10 0.03 -0.25 -0.55 8.46 7.60 1qi3A1 SER 225 HA -0.06 0.18 0.42 -0.75 4.49 4.27 1qi3A1 SER 225 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 1qi3A1 SER 225 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 1qi3A1 GLU 226 H -0.16 0.51 -0.52 -0.55 8.60 7.89 1qi3A1 GLU 226 HA -0.20 0.13 0.72 -0.75 4.29 4.19 1qi3A1 GLU 226 HB2 -0.46 0.10 -0.05 -0.04 2.09 1.63 1qi3A1 GLU 226 HB3 -0.36 -0.03 0.09 -0.04 1.99 1.64 1qi3A1 GLU 226 HG2 -0.20 0.06 -0.09 -0.04 2.34 2.06 1qi3A1 GLU 226 HG3 -0.22 -0.10 -0.07 -0.04 2.34 1.91 1qi3A1 TYR 227 H -0.03 0.38 -0.21 -0.55 8.29 7.87 1qi3A1 TYR 227 HA -0.26 0.13 0.76 -0.75 4.56 4.43 1qi3A1 TYR 227 HB2 -0.32 0.15 -0.07 -0.04 3.06 2.78 1qi3A1 TYR 227 HB3 -0.38 -0.07 0.02 -0.04 2.98 2.51 1qi3A1 TYR 227 HD2 -0.32 0.06 -0.07 -0.04 7.15 6.78 1qi3A1 TYR 227 HE2 -0.30 0.05 -0.22 -0.04 6.85 6.34 1qi3A1 PRO 228 HA -0.33 0.11 0.45 -0.51 4.44 4.16 1qi3A1 PRO 228 HB2 -2.18 -0.13 0.02 -0.04 2.28 -0.05 1qi3A1 PRO 228 HB3 -0.50 0.08 0.11 -0.04 2.02 1.68 1qi3A1 PRO 228 HG2 -1.09 -0.01 0.07 -0.04 2.03 0.97 1qi3A1 PRO 228 HG3 -0.15 0.12 0.09 -0.04 2.03 2.05 1qi3A1 PRO 228 HD2 -0.24 0.01 0.20 -0.04 3.68 3.61 1qi3A1 PRO 228 HD3 -0.21 0.26 0.24 -0.04 3.65 3.90 1qi3A1 ASN 229 H -0.28 0.14 0.16 -0.55 8.53 8.00 1qi3A1 ASN 229 HA -0.14 0.18 0.38 -0.75 4.76 4.43 1qi3A1 ASN 229 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.88 1qi3A1 ASN 229 HB3 0.01 0.03 0.03 -0.04 2.79 2.81 1qi3A1 ASN 229 HD21 -0.03 0.02 0.01 -0.04 7.03 6.98 1qi3A1 ASN 229 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1qi3A1 TRP 230 H -0.71 0.00 -0.27 -0.55 7.97 6.45 1qi3A1 TRP 230 HA 0.04 0.18 0.60 -0.75 4.62 4.68 1qi3A1 TRP 230 HB2 0.04 0.02 0.05 -0.04 3.23 3.30 1qi3A1 TRP 230 HB3 0.02 0.01 0.02 -0.04 3.23 3.25 1qi3A1 TRP 230 HD1 0.00 0.01 -0.01 -0.04 7.22 7.19 1qi3A1 TRP 230 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.16 1qi3A1 TRP 230 HE3 0.07 0.01 -0.53 -0.04 7.59 7.09 1qi3A1 TRP 230 HZ2 0.04 0.03 -0.01 -0.04 7.44 7.46 1qi3A1 TRP 230 HZ3 0.11 -0.02 -0.06 -0.04 7.13 7.11 1qi3A1 TRP 230 HH2 0.26 0.04 -0.01 -0.04 7.19 7.43 1qi3A1 ASP 231 H -0.51 0.35 -0.43 -0.55 8.40 7.25 1qi3A1 ASP 231 HA 0.15 0.07 0.58 -0.75 4.63 4.68 1qi3A1 ASP 231 HB2 -0.77 -0.01 0.07 -0.04 2.71 1.96 1qi3A1 ASP 231 HB3 -0.38 0.15 0.07 -0.04 2.70 2.50 1qi3A1 TRP 232 H 0.23 0.18 0.14 -0.55 7.97 7.98 1qi3A1 TRP 232 HA -0.00 0.16 0.32 -0.75 4.62 4.34 1qi3A1 TRP 232 HB2 -0.00 0.02 0.06 -0.04 3.23 3.27 1qi3A1 TRP 232 HB3 0.03 0.06 0.11 -0.04 3.23 3.38 1qi3A1 TRP 232 HD1 0.04 0.02 0.07 -0.04 7.22 7.31 1qi3A1 TRP 232 HE1 -0.00 0.04 -0.00 -0.04 10.20 10.19 1qi3A1 TRP 232 HE3 -0.03 -0.01 -0.23 -0.04 7.59 7.29 1qi3A1 TRP 232 HZ2 -0.03 0.03 -0.03 -0.04 7.44 7.37 1qi3A1 TRP 232 HZ3 0.02 -0.10 -0.13 -0.04 7.13 6.87 1qi3A1 TRP 232 HH2 -0.00 0.12 -0.13 -0.04 7.19 7.14 1qi3A1 ARG 233 H -0.87 0.04 -0.42 -0.55 8.46 6.66 1qi3A1 ARG 233 HA -0.81 0.05 0.42 -0.75 4.34 3.24 1qi3A1 ARG 233 HB2 -1.56 0.03 -0.01 -0.04 1.90 0.32 1qi3A1 ARG 233 HB3 -1.69 0.03 0.01 -0.04 1.80 0.11 1qi3A1 ARG 233 HG2 -2.68 -0.00 -0.10 -0.04 1.67 -1.14 1qi3A1 ARG 233 HG3 -2.51 -0.06 -0.03 -0.04 1.67 -0.97 1qi3A1 ARG 233 HD2 -1.09 0.00 -0.01 -0.04 3.22 2.08 1qi3A1 ARG 233 HD3 -0.98 0.03 -0.02 -0.04 3.22 2.22 1qi3A1 ASN 234 H -0.28 0.42 -0.41 -0.55 8.53 7.71 1qi3A1 ASN 234 HA -0.13 0.39 0.46 -0.75 4.76 4.73 1qi3A1 ASN 234 HB2 -0.16 0.08 -0.14 -0.04 2.88 2.61 1qi3A1 ASN 234 HB3 -0.12 0.14 0.01 -0.04 2.79 2.78 1qi3A1 ASN 234 HD21 -0.07 -0.14 -0.02 -0.04 7.03 6.76 1qi3A1 ASN 234 HD22 -0.10 0.29 -0.00 -0.04 7.74 7.89 1qi3A1 THR 235 H -0.07 0.24 -0.43 -0.55 8.28 7.47 1qi3A1 THR 235 HA -0.00 0.19 0.87 -0.75 4.39 4.70 1qi3A1 THR 235 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 1qi3A1 THR 235 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.05 1qi3A1 ALA 236 H -0.10 0.26 -0.25 -0.55 8.40 7.77 1qi3A1 ALA 236 HA 0.15 0.10 0.71 -0.75 4.34 4.54 1qi3A1 ALA 236 HB3 0.13 0.00 0.06 -0.04 1.41 1.56 1qi3A1 SER 237 H 0.17 0.06 0.17 -0.55 8.46 8.32 1qi3A1 SER 237 HA 0.19 0.21 0.61 -0.75 4.49 4.74 1qi3A1 SER 237 HB2 0.22 -0.03 0.20 -0.04 3.95 4.30 1qi3A1 SER 237 HB3 0.14 0.16 0.14 -0.04 3.93 4.33 1qi3A1 TRP 238 H 0.55 0.24 0.19 -0.55 7.97 8.41 1qi3A1 TRP 238 HA 0.12 0.17 0.52 -0.75 4.62 4.67 1qi3A1 TRP 238 HB2 0.15 0.02 0.17 -0.04 3.23 3.53 1qi3A1 TRP 238 HB3 0.18 -0.08 -0.06 -0.04 3.23 3.23 1qi3A1 TRP 238 HD1 0.11 0.02 0.11 -0.04 7.22 7.42 1qi3A1 TRP 238 HE1 0.14 0.06 0.04 -0.04 10.20 10.40 1qi3A1 TRP 238 HE3 0.25 -0.11 -0.16 -0.04 7.59 7.53 1qi3A1 TRP 238 HZ2 0.16 0.04 0.01 -0.04 7.44 7.61 1qi3A1 TRP 238 HZ3 0.29 -0.06 -0.10 -0.04 7.13 7.22 1qi3A1 TRP 238 HH2 0.27 0.00 -0.09 -0.04 7.19 7.33 1qi3A1 GLN 239 H 0.36 0.16 -0.11 -0.55 8.47 8.33 1qi3A1 GLN 239 HA 0.35 -0.01 0.43 -0.75 4.36 4.37 1qi3A1 GLN 239 HB2 0.31 -0.04 0.04 -0.04 2.15 2.42 1qi3A1 GLN 239 HB3 0.52 0.10 -0.17 -0.04 2.02 2.42 1qi3A1 GLN 239 HG2 0.30 -0.17 -0.11 -0.04 2.40 2.38 1qi3A1 GLN 239 HG3 0.25 0.11 -0.03 -0.04 2.39 2.67 1qi3A1 GLN 239 HE21 0.12 0.04 -0.11 -0.04 6.97 6.98 1qi3A1 GLN 239 HE22 0.18 0.18 -0.09 -0.04 7.69 7.91 1qi3A1 GLN 240 H 0.34 0.09 -0.27 -0.55 8.47 8.09 1qi3A1 GLN 240 HA 0.48 0.11 0.48 -0.75 4.36 4.69 1qi3A1 GLN 240 HB2 0.36 0.06 0.08 -0.04 2.15 2.61 1qi3A1 GLN 240 HB3 0.60 0.06 -0.02 -0.04 2.02 2.62 1qi3A1 GLN 240 HG2 0.56 0.08 0.02 -0.04 2.40 3.01 1qi3A1 GLN 240 HG3 0.37 -0.11 0.05 -0.04 2.39 2.65 1qi3A1 GLN 240 HE21 0.16 0.07 0.03 -0.04 6.97 7.18 1qi3A1 GLN 240 HE22 0.22 0.03 0.01 -0.04 7.69 7.91 1qi3A1 ILE 241 H 0.14 0.36 -0.23 -0.55 8.25 7.97 1qi3A1 ILE 241 HA -0.11 0.05 0.46 -0.75 4.18 3.84 1qi3A1 ILE 241 HB -0.05 0.06 0.16 -0.04 1.89 2.02 1qi3A1 ILE 241 HG12 -0.67 -0.07 0.00 -0.04 1.49 0.72 1qi3A1 ILE 241 HG13 -0.20 0.05 0.01 -0.04 1.21 1.03 1qi3A1 ILE 241 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.68 1qi3A1 ILE 241 HD13 -0.37 0.04 -0.10 -0.04 0.88 0.41 1qi3A1 ILE 242 H 0.19 0.44 -0.04 -0.55 8.25 8.29 1qi3A1 ILE 242 HA 0.19 0.04 0.52 -0.75 4.18 4.17 1qi3A1 ILE 242 HB 0.21 0.04 0.08 -0.04 1.89 2.18 1qi3A1 ILE 242 HG12 0.28 0.11 0.22 -0.04 1.49 2.06 1qi3A1 ILE 242 HG13 0.22 0.12 -0.05 -0.04 1.21 1.45 1qi3A1 ILE 242 HG23 0.26 -0.01 0.13 -0.04 0.93 1.27 1qi3A1 ILE 242 HD13 0.30 -0.03 0.09 -0.04 0.88 1.20 1qi3A1 LYS 243 H 0.13 0.45 -0.24 -0.55 8.42 8.21 1qi3A1 LYS 243 HA -0.09 0.06 0.39 -0.75 4.32 3.93 1qi3A1 LYS 243 HB2 -0.35 0.03 0.12 -0.04 1.87 1.62 1qi3A1 LYS 243 HB3 -0.26 0.01 0.17 -0.04 1.79 1.67 1qi3A1 LYS 243 HG2 -2.77 -0.04 -0.05 -0.04 1.46 -1.44 1qi3A1 LYS 243 HG3 -0.70 0.00 -0.30 -0.04 1.46 0.42 1qi3A1 LYS 243 HD2 -0.45 -0.05 0.08 -0.04 1.69 1.23 1qi3A1 LYS 243 HD3 -0.61 0.03 0.06 -0.04 1.68 1.12 1qi3A1 LYS 243 HE2 -0.54 0.24 -0.04 -0.04 2.99 2.60 1qi3A1 LYS 243 HE3 -2.28 -0.09 -0.12 -0.04 2.99 0.46 1qi3A1 ASP 244 H 0.11 0.49 -0.24 -0.55 8.40 8.21 1qi3A1 ASP 244 HA 0.02 0.03 0.48 -0.75 4.63 4.41 1qi3A1 ASP 244 HB2 0.42 0.02 0.12 -0.04 2.71 3.24 1qi3A1 ASP 244 HB3 0.24 0.14 0.19 -0.04 2.70 3.23 1qi3A1 TRP 245 H 0.28 0.39 -0.15 -0.55 7.97 7.93 1qi3A1 TRP 245 HA -0.01 -0.00 0.42 -0.75 4.62 4.27 1qi3A1 TRP 245 HB2 -0.00 0.01 0.10 -0.04 3.23 3.29 1qi3A1 TRP 245 HB3 0.01 0.13 0.14 -0.04 3.23 3.47 1qi3A1 TRP 245 HD1 -0.05 0.03 0.00 -0.04 7.22 7.16 1qi3A1 TRP 245 HE1 -0.09 0.11 -0.05 -0.04 10.20 10.14 1qi3A1 TRP 245 HE3 -0.00 0.12 -0.28 -0.04 7.59 7.39 1qi3A1 TRP 245 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 1qi3A1 TRP 245 HZ3 -0.03 0.33 -0.22 -0.04 7.13 7.17 1qi3A1 TRP 245 HH2 -0.03 0.04 -0.16 -0.04 7.19 7.01 1qi3A1 SER 246 H 0.25 0.46 -0.19 -0.55 8.46 8.42 1qi3A1 SER 246 HA -0.13 0.07 0.44 -0.75 4.49 4.12 1qi3A1 SER 246 HB2 0.25 -0.05 0.08 -0.04 3.95 4.19 1qi3A1 SER 246 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 1qi3A1 ASP 247 H -0.12 0.46 -0.21 -0.55 8.40 7.98 1qi3A1 ASP 247 HA -0.16 0.05 0.38 -0.75 4.63 4.15 1qi3A1 ASP 247 HB2 -0.11 0.10 0.10 -0.04 2.71 2.76 1qi3A1 ASP 247 HB3 -0.12 -0.04 -0.02 -0.04 2.70 2.48 1qi3A1 ARG 248 H -0.25 0.30 -0.30 -0.55 8.46 7.66 1qi3A1 ARG 248 HA -0.19 0.12 0.69 -0.75 4.34 4.21 1qi3A1 ARG 248 HB2 -0.34 0.06 0.13 -0.04 1.90 1.72 1qi3A1 ARG 248 HB3 -0.21 -0.17 -0.01 -0.04 1.80 1.37 1qi3A1 ARG 248 HG2 -0.10 0.01 -0.05 -0.04 1.67 1.49 1qi3A1 ARG 248 HG3 -0.09 0.27 0.06 -0.04 1.67 1.87 1qi3A1 ARG 248 HD2 -0.06 -0.08 0.02 -0.04 3.22 3.05 1qi3A1 ARG 248 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1qi3A1 ALA 249 H -0.76 0.59 0.05 -0.55 8.40 7.73 1qi3A1 ALA 249 HA -0.44 0.11 0.52 -0.75 4.34 3.78 1qi3A1 ALA 249 HB3 -1.35 -0.04 0.06 -0.04 1.41 0.03 1qi3A1 LYS 250 H -0.33 0.30 -0.35 -0.55 8.42 7.49 1qi3A1 LYS 250 HA -0.17 0.11 0.23 -0.75 4.32 3.74 1qi3A1 LYS 250 HB2 -0.12 0.07 0.05 -0.04 1.87 1.83 1qi3A1 LYS 250 HB3 -0.10 0.13 0.26 -0.04 1.79 2.04 1qi3A1 LYS 250 HG2 -0.15 0.00 -0.26 -0.04 1.46 1.02 1qi3A1 LYS 250 HG3 -0.09 -0.05 -0.03 -0.04 1.46 1.24 1qi3A1 LYS 250 HD2 -0.10 0.04 -0.14 -0.04 1.69 1.44 1qi3A1 LYS 250 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.48 1qi3A1 LYS 250 HE2 -0.11 0.16 0.08 -0.04 2.99 3.07 1qi3A1 LYS 250 HE3 -0.08 -0.12 0.01 -0.04 2.99 2.76 1qi3A1 CYS 251 H -0.24 0.16 -0.15 -0.55 8.50 7.72 1qi3A1 CYS 251 HA -0.08 0.16 0.91 -0.75 4.58 4.82 1qi3A1 CYS 251 HB2 0.15 -0.15 -0.20 -0.04 2.97 2.72 1qi3A1 CYS 251 HB3 0.08 0.15 -0.35 -0.04 2.97 2.81 1qi3A1 PRO 252 HA 0.05 0.11 0.47 -0.51 4.44 4.56 1qi3A1 PRO 252 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.11 1qi3A1 PRO 252 HB3 0.05 0.11 -0.00 -0.04 2.02 2.14 1qi3A1 PRO 252 HG2 -0.22 0.10 -0.03 -0.04 2.03 1.84 1qi3A1 PRO 252 HG3 0.03 -0.06 -0.15 -0.04 2.03 1.81 1qi3A1 PRO 252 HD2 -0.32 0.64 0.28 -0.04 3.68 4.24 1qi3A1 PRO 252 HD3 -0.13 -0.01 0.03 -0.04 3.65 3.49 1qi3A1 VAL 253 H 0.09 0.69 0.32 -0.55 8.24 8.79 1qi3A1 VAL 253 HA -0.01 0.00 0.95 -0.75 4.13 4.32 1qi3A1 VAL 253 HB 0.41 0.10 -0.12 -0.04 2.12 2.47 1qi3A1 VAL 253 HG13 0.19 0.02 -0.11 -0.04 0.97 1.02 1qi3A1 VAL 253 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1qi3A1 PHE 254 H 0.09 0.45 0.30 -0.55 8.34 8.62 1qi3A1 PHE 254 HA 0.11 0.29 0.58 -0.75 4.62 4.85 1qi3A1 PHE 254 HB2 0.21 -0.10 0.16 -0.04 3.15 3.38 1qi3A1 PHE 254 HB3 -0.07 -0.05 -0.07 -0.04 3.06 2.83 1qi3A1 PHE 254 HD2 -0.03 0.10 -0.17 -0.04 7.28 7.14 1qi3A1 PHE 254 HE2 -0.15 0.02 -0.24 -0.04 7.38 6.97 1qi3A1 PHE 254 HZ -0.95 -0.00 -0.18 -0.04 7.32 6.14 1qi3A1 ASP 255 H 0.33 0.74 0.23 -0.55 8.40 9.16 1qi3A1 ASP 255 HA 0.23 0.05 0.58 -0.75 4.63 4.74 1qi3A1 ASP 255 HB2 0.15 0.12 -0.01 -0.04 2.71 2.93 1qi3A1 ASP 255 HB3 0.05 0.03 0.22 -0.04 2.70 2.96 1qi3A1 PHE 256 H 0.45 0.53 0.25 -0.55 8.34 9.02 1qi3A1 PHE 256 HA 0.05 0.09 0.53 -0.75 4.62 4.54 1qi3A1 PHE 256 HB2 0.33 0.19 0.15 -0.04 3.15 3.79 1qi3A1 PHE 256 HB3 0.41 -0.02 0.08 -0.04 3.06 3.49 1qi3A1 PHE 256 HD2 0.04 0.08 -0.06 -0.04 7.28 7.30 1qi3A1 PHE 256 HE2 -0.86 -0.01 -0.11 -0.04 7.38 6.35 1qi3A1 PHE 256 HZ -0.57 -0.08 -0.11 -0.04 7.32 6.52 1qi3A1 ALA 257 H 0.26 0.08 -0.14 -0.55 8.40 8.06 1qi3A1 ALA 257 HA 0.08 0.11 0.47 -0.75 4.34 4.24 1qi3A1 ALA 257 HB3 0.25 0.01 0.02 -0.04 1.41 1.65 1qi3A1 LEU 258 H -0.02 0.03 -0.11 -0.55 8.37 7.72 1qi3A1 LEU 258 HA -0.15 0.15 0.46 -0.75 4.35 4.06 1qi3A1 LEU 258 HB2 -0.01 -0.12 0.12 -0.04 1.64 1.59 1qi3A1 LEU 258 HB3 -0.16 0.07 0.16 -0.04 1.64 1.67 1qi3A1 LEU 258 HG -0.43 0.03 -0.22 -0.04 1.64 0.98 1qi3A1 LEU 258 HD13 -0.12 0.01 0.04 -0.04 0.93 0.83 1qi3A1 LEU 258 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 1qi3A1 LYS 259 H -0.41 0.29 -0.17 -0.55 8.42 7.57 1qi3A1 LYS 259 HA -0.78 0.11 0.39 -0.75 4.32 3.29 1qi3A1 LYS 259 HB2 -1.07 0.06 0.07 -0.04 1.87 0.89 1qi3A1 LYS 259 HB3 -0.53 -0.01 0.10 -0.04 1.79 1.31 1qi3A1 LYS 259 HG2 -0.56 -0.10 -0.08 -0.04 1.46 0.68 1qi3A1 LYS 259 HG3 -1.03 0.02 -0.19 -0.04 1.46 0.22 1qi3A1 LYS 259 HD2 -0.83 -0.05 0.05 -0.04 1.69 0.82 1qi3A1 LYS 259 HD3 -0.96 0.07 -0.03 -0.04 1.68 0.72 1qi3A1 LYS 259 HE2 -0.29 -0.23 -0.03 -0.04 2.99 2.40 1qi3A1 LYS 259 HE3 -0.46 0.05 0.02 -0.04 2.99 2.56 1qi3A1 GLU 260 H -0.51 0.49 -0.24 -0.55 8.60 7.79 1qi3A1 GLU 260 HA -0.89 0.04 0.44 -0.75 4.29 3.13 1qi3A1 GLU 260 HB2 -0.96 0.05 0.16 -0.04 2.09 1.29 1qi3A1 GLU 260 HB3 -0.71 0.07 0.14 -0.04 1.99 1.45 1qi3A1 GLU 260 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.33 1qi3A1 GLU 260 HG3 -1.11 -0.05 0.02 -0.04 2.34 1.16 1qi3A1 ARG 261 H -0.32 0.39 -0.31 -0.55 8.46 7.66 1qi3A1 ARG 261 HA -0.09 -0.01 0.43 -0.75 4.34 3.91 1qi3A1 ARG 261 HB2 -0.13 0.09 0.04 -0.04 1.90 1.86 1qi3A1 ARG 261 HB3 0.08 -0.02 -0.23 -0.04 1.80 1.59 1qi3A1 ARG 261 HG2 -0.05 0.06 -0.03 -0.04 1.67 1.61 1qi3A1 ARG 261 HG3 0.07 -0.02 -0.14 -0.04 1.67 1.55 1qi3A1 ARG 261 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 1qi3A1 ARG 261 HD3 0.11 -0.01 -0.02 -0.04 3.22 3.26 1qi3A1 MET 262 H -0.53 0.50 -0.14 -0.55 8.47 7.75 1qi3A1 MET 262 HA -0.38 0.02 0.34 -0.75 4.52 3.75 1qi3A1 MET 262 HB2 -0.70 0.08 0.12 -0.04 2.15 1.61 1qi3A1 MET 262 HB3 -0.61 -0.08 -0.02 -0.04 2.03 1.28 1qi3A1 MET 262 HG2 -2.42 -0.05 -0.01 -0.04 2.63 0.11 1qi3A1 MET 262 HG3 -1.10 0.16 0.01 -0.04 2.56 1.59 1qi3A1 MET 262 HE3 -0.88 -0.01 -0.02 -0.04 2.10 1.16 1qi3A1 GLN 263 H -0.54 0.36 -0.28 -0.55 8.47 7.47 1qi3A1 GLN 263 HA -0.26 0.06 0.60 -0.75 4.36 4.01 1qi3A1 GLN 263 HB2 -0.77 0.03 0.10 -0.04 2.15 1.46 1qi3A1 GLN 263 HB3 -0.39 -0.05 -0.02 -0.04 2.02 1.52 1qi3A1 GLN 263 HG2 -1.13 0.19 -0.00 -0.04 2.40 1.43 1qi3A1 GLN 263 HG3 -2.44 -0.08 -0.07 -0.04 2.39 -0.24 1qi3A1 GLN 263 HE21 -0.12 0.21 -0.26 -0.04 6.97 6.75 1qi3A1 GLN 263 HE22 -0.20 -0.03 -0.09 -0.04 7.69 7.34 1qi3A1 ASN 264 H -0.15 0.45 0.03 -0.55 8.53 8.32 1qi3A1 ASN 264 HA 0.03 0.19 0.99 -0.75 4.76 5.22 1qi3A1 ASN 264 HB2 0.00 0.06 0.04 -0.04 2.88 2.95 1qi3A1 ASN 264 HB3 0.06 -0.07 0.02 -0.04 2.79 2.76 1qi3A1 ASN 264 HD21 0.39 -0.06 -0.01 -0.04 7.03 7.31 1qi3A1 ASN 264 HD22 0.13 -0.03 -0.00 -0.04 7.74 7.80 1qi3A1 GLY 265 H -0.00 0.44 0.05 -0.55 8.43 8.37 1qi3A1 GLY 265 HA2 0.03 0.11 0.74 -0.51 4.01 4.38 1qi3A1 GLY 265 HA3 0.06 -0.05 0.35 -0.51 4.01 3.86 1qi3A1 SER 266 H 0.00 0.03 0.15 -0.55 8.46 8.09 1qi3A1 SER 266 HA -0.04 0.26 0.74 -0.75 4.49 4.69 1qi3A1 SER 266 HB2 -0.11 -0.03 0.16 -0.04 3.95 3.93 1qi3A1 SER 266 HB3 -0.04 0.10 0.08 -0.04 3.93 4.02 1qi3A1 ILE 267 H -0.31 0.19 0.13 -0.55 8.25 7.71 1qi3A1 ILE 267 HA -2.08 0.13 0.29 -0.75 4.18 1.77 1qi3A1 ILE 267 HB -0.67 0.04 0.11 -0.04 1.89 1.32 1qi3A1 ILE 267 HG12 -0.98 0.01 -0.10 -0.04 1.49 0.37 1qi3A1 ILE 267 HG13 -3.15 0.01 0.02 -0.04 1.21 -1.95 1qi3A1 ILE 267 HG23 -0.36 0.01 -0.02 -0.04 0.93 0.52 1qi3A1 ILE 267 HD13 -0.59 0.01 -0.08 -0.04 0.88 0.19 1qi3A1 ALA 268 H -0.29 0.05 -0.29 -0.55 8.40 7.32 1qi3A1 ALA 268 HA -0.26 0.14 0.31 -0.75 4.34 3.78 1qi3A1 ALA 268 HB3 -0.13 0.03 0.03 -0.04 1.41 1.30 1qi3A1 ASP 269 H -0.16 0.32 -0.44 -0.55 8.40 7.57 1qi3A1 ASP 269 HA -0.11 0.11 0.45 -0.75 4.63 4.34 1qi3A1 ASP 269 HB2 0.08 0.23 0.04 -0.04 2.71 3.02 1qi3A1 ASP 269 HB3 0.17 -0.03 0.10 -0.04 2.70 2.90 1qi3A1 TRP 270 H -0.14 0.50 -0.52 -0.55 7.97 7.26 1qi3A1 TRP 270 HA -0.21 -0.00 0.30 -0.75 4.62 3.95 1qi3A1 TRP 270 HB2 -0.49 0.15 -0.00 -0.04 3.23 2.85 1qi3A1 TRP 270 HB3 -0.50 -0.05 -0.01 -0.04 3.23 2.63 1qi3A1 TRP 270 HD1 -0.18 -0.03 -0.42 -0.04 7.22 6.55 1qi3A1 TRP 270 HE1 -0.16 0.15 -0.26 -0.04 10.20 9.90 1qi3A1 TRP 270 HE3 -0.54 0.04 -0.07 -0.04 7.59 6.97 1qi3A1 TRP 270 HZ2 -0.13 0.03 -0.03 -0.04 7.44 7.26 1qi3A1 TRP 270 HZ3 -0.02 0.14 -0.29 -0.04 7.13 6.91 1qi3A1 TRP 270 HH2 -0.09 -0.07 -0.16 -0.04 7.19 6.83 1qi3A1 LYS 271 H -0.38 0.26 -0.62 -0.55 8.42 7.13 1qi3A1 LYS 271 HA -0.48 0.09 0.31 -0.75 4.32 3.48 1qi3A1 LYS 271 HB2 -1.88 0.03 0.09 -0.04 1.87 0.06 1qi3A1 LYS 271 HB3 -1.48 0.02 0.04 -0.04 1.79 0.32 1qi3A1 LYS 271 HG2 -0.64 0.31 0.10 -0.04 1.46 1.19 1qi3A1 LYS 271 HG3 -1.21 -0.03 -0.27 -0.04 1.46 -0.09 1qi3A1 LYS 271 HD2 -0.47 -0.03 -0.04 -0.04 1.69 1.11 1qi3A1 LYS 271 HD3 -0.66 -0.03 -0.00 -0.04 1.68 0.95 1qi3A1 LYS 271 HE2 -0.25 0.11 -0.01 -0.04 2.99 2.80 1qi3A1 LYS 271 HE3 -0.26 -0.06 -0.05 -0.04 2.99 2.58 1qi3A1 HIS 272 H -0.17 0.42 -0.69 -0.55 8.41 7.43 1qi3A1 HIS 272 HA -0.03 0.24 0.83 -0.75 4.63 4.92 1qi3A1 HIS 272 HB2 -0.02 0.09 0.06 -0.04 3.26 3.36 1qi3A1 HIS 272 HB3 0.02 -0.14 0.15 -0.04 3.20 3.18 1qi3A1 HIS 272 HD2 -0.04 0.04 -0.06 -0.04 6.97 6.86 1qi3A1 HIS 272 HE1 -0.06 -0.02 -0.03 -0.04 7.75 7.59 1qi3A1 GLY 273 H 0.06 0.39 -0.28 -0.55 8.43 8.05 1qi3A1 GLY 273 HA2 0.09 -0.04 0.24 -0.51 4.01 3.79 1qi3A1 GLY 273 HA3 0.07 -0.01 0.22 -0.51 4.01 3.78 1qi3A1 LEU 274 H 0.17 -0.08 0.12 -0.55 8.37 8.04 1qi3A1 LEU 274 HA 0.28 0.12 0.36 -0.75 4.35 4.36 1qi3A1 LEU 274 HB2 0.26 -0.13 0.14 -0.04 1.64 1.87 1qi3A1 LEU 274 HB3 0.20 -0.06 0.12 -0.04 1.64 1.86 1qi3A1 LEU 274 HG 0.25 0.20 -0.16 -0.04 1.64 1.89 1qi3A1 LEU 274 HD13 0.45 0.00 0.01 -0.04 0.93 1.35 1qi3A1 LEU 274 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 1qi3A1 ASN 275 H 0.16 -0.08 -0.22 -0.55 8.53 7.84 1qi3A1 ASN 275 HA 0.17 0.18 0.35 -0.75 4.76 4.71 1qi3A1 ASN 275 HB2 0.09 0.33 -0.24 -0.04 2.88 3.03 1qi3A1 ASN 275 HB3 0.11 -0.24 -0.01 -0.04 2.79 2.61 1qi3A1 ASN 275 HD21 -0.22 -0.08 -0.21 -0.04 7.03 6.48 1qi3A1 ASN 275 HD22 -0.04 0.72 -0.18 -0.04 7.74 8.20 1qi3A1 GLY 276 H 0.21 0.19 -0.67 -0.55 8.43 7.60 1qi3A1 GLY 276 HA2 0.35 0.20 0.60 -0.51 4.01 4.64 1qi3A1 GLY 276 HA3 0.33 0.01 0.19 -0.51 4.01 4.03 1qi3A1 ASN 277 H 0.19 0.31 -0.24 -0.55 8.53 8.25 1qi3A1 ASN 277 HA 0.07 0.05 0.40 -0.75 4.76 4.53 1qi3A1 ASN 277 HB2 0.21 0.08 0.12 -0.04 2.88 3.26 1qi3A1 ASN 277 HB3 0.23 -0.03 0.06 -0.04 2.79 3.01 1qi3A1 ASN 277 HD21 -0.69 -0.05 0.00 -0.04 7.03 6.25 1qi3A1 ASN 277 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 1qi3A1 PRO 278 HA 0.06 0.19 0.40 -0.51 4.44 4.59 1qi3A1 PRO 278 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 1qi3A1 PRO 278 HB3 0.04 0.07 0.19 -0.04 2.02 2.27 1qi3A1 PRO 278 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.98 1qi3A1 PRO 278 HG3 -0.00 0.03 0.12 -0.04 2.03 2.14 1qi3A1 PRO 278 HD2 -0.05 -0.02 0.23 -0.04 3.68 3.80 1qi3A1 PRO 278 HD3 0.05 0.27 0.26 -0.04 3.65 4.19 1qi3A1 ASP 279 H -0.02 0.03 -0.31 -0.55 8.40 7.56 1qi3A1 ASP 279 HA 0.07 0.21 0.74 -0.75 4.63 4.88 1qi3A1 ASP 279 HB2 -0.07 0.04 0.05 -0.04 2.71 2.69 1qi3A1 ASP 279 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.69 1qi3A1 PRO 280 HA 0.14 0.19 0.45 -0.51 4.44 4.71 1qi3A1 PRO 280 HB2 0.11 -0.00 0.04 -0.04 2.28 2.38 1qi3A1 PRO 280 HB3 0.09 0.25 0.14 -0.04 2.02 2.46 1qi3A1 PRO 280 HG2 0.09 -0.05 0.10 -0.04 2.03 2.13 1qi3A1 PRO 280 HG3 0.07 0.10 0.12 -0.04 2.03 2.28 1qi3A1 PRO 280 HD2 0.09 0.01 0.30 -0.04 3.68 4.04 1qi3A1 PRO 280 HD3 0.08 0.36 0.28 -0.04 3.65 4.33 1qi3A1 ARG 281 H 0.19 0.12 -0.25 -0.55 8.46 7.97 1qi3A1 ARG 281 HA 0.08 0.08 0.33 -0.75 4.34 4.08 1qi3A1 ARG 281 HB2 0.24 -0.01 -0.04 -0.04 1.90 2.05 1qi3A1 ARG 281 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 1qi3A1 ARG 281 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 1qi3A1 ARG 281 HG3 0.09 0.03 -0.01 -0.04 1.67 1.73 1qi3A1 ARG 281 HD2 0.03 0.05 -0.05 -0.04 3.22 3.21 1qi3A1 ARG 281 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1qi3A1 TRP 282 H 0.43 0.30 -0.56 -0.55 7.97 7.59 1qi3A1 TRP 282 HA 0.08 0.11 0.67 -0.75 4.62 4.72 1qi3A1 TRP 282 HB2 0.08 0.17 0.11 -0.04 3.23 3.55 1qi3A1 TRP 282 HB3 0.10 -0.01 -0.05 -0.04 3.23 3.22 1qi3A1 TRP 282 HD1 0.05 -0.10 -0.15 -0.04 7.22 6.98 1qi3A1 TRP 282 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 1qi3A1 TRP 282 HE3 0.11 0.01 -0.06 -0.04 7.59 7.61 1qi3A1 TRP 282 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 1qi3A1 TRP 282 HZ3 0.13 -0.14 -0.32 -0.04 7.13 6.76 1qi3A1 TRP 282 HH2 0.09 -0.05 -0.04 -0.04 7.19 7.15 1qi3A1 ARG 283 H 0.28 0.44 0.09 -0.55 8.46 8.72 1qi3A1 ARG 283 HA 0.22 0.00 0.44 -0.75 4.34 4.26 1qi3A1 ARG 283 HB2 0.16 0.07 0.08 -0.04 1.90 2.17 1qi3A1 ARG 283 HB3 0.20 -0.04 0.03 -0.04 1.80 1.95 1qi3A1 ARG 283 HG2 0.17 -0.09 0.01 -0.04 1.67 1.71 1qi3A1 ARG 283 HG3 0.14 0.06 0.01 -0.04 1.67 1.84 1qi3A1 ARG 283 HD2 0.12 0.14 -0.02 -0.04 3.22 3.42 1qi3A1 ARG 283 HD3 0.13 0.30 -0.15 -0.04 3.22 3.46 1qi3A1 GLU 284 H 0.17 0.45 -0.20 -0.55 8.60 8.47 1qi3A1 GLU 284 HA 0.18 0.23 0.25 -0.75 4.29 4.19 1qi3A1 GLU 284 HB2 0.39 -0.09 -0.02 -0.04 2.09 2.33 1qi3A1 GLU 284 HB3 0.20 0.07 -0.03 -0.04 1.99 2.19 1qi3A1 GLU 284 HG2 0.10 0.05 -0.10 -0.04 2.34 2.35 1qi3A1 GLU 284 HG3 0.05 -0.07 -0.26 -0.04 2.34 2.02 1qi3A1 VAL 285 H 0.13 0.22 -0.64 -0.55 8.24 7.41 1qi3A1 VAL 285 HA 0.12 0.14 0.62 -0.75 4.13 4.25 1qi3A1 VAL 285 HB 0.04 -0.10 0.06 -0.04 2.12 2.09 1qi3A1 VAL 285 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1qi3A1 VAL 285 HG23 0.02 0.04 -0.05 -0.04 0.95 0.91 1qi3A1 ALA 286 H 0.15 0.47 -0.22 -0.55 8.40 8.25 1qi3A1 ALA 286 HA 0.14 0.07 0.50 -0.75 4.34 4.29 1qi3A1 ALA 286 HB3 0.15 0.00 0.03 -0.04 1.41 1.56 1qi3A1 VAL 287 H 0.13 0.27 0.23 -0.55 8.24 8.32 1qi3A1 VAL 287 HA 0.13 0.40 0.83 -0.75 4.13 4.73 1qi3A1 VAL 287 HB -0.22 -0.19 -0.13 -0.04 2.12 1.55 1qi3A1 VAL 287 HG13 0.00 0.01 -0.19 -0.04 0.97 0.76 1qi3A1 VAL 287 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 1qi3A1 THR 288 H 0.14 0.48 -0.03 -0.55 8.28 8.33 1qi3A1 THR 288 HA 0.13 -0.11 0.64 -0.75 4.39 4.29 1qi3A1 THR 288 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 1qi3A1 THR 288 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1qi3A1 PHE 289 H -0.25 0.27 0.23 -0.55 8.34 8.04 1qi3A1 PHE 289 HA 0.00 0.28 0.60 -0.75 4.62 4.75 1qi3A1 PHE 289 HB2 0.01 -0.05 0.02 -0.04 3.15 3.10 1qi3A1 PHE 289 HB3 0.15 0.15 -0.28 -0.04 3.06 3.04 1qi3A1 PHE 289 HD2 -0.12 0.02 -0.32 -0.04 7.28 6.82 1qi3A1 PHE 289 HE2 -0.66 -0.07 -0.29 -0.04 7.38 6.32 1qi3A1 PHE 289 HZ -1.63 -0.02 -0.15 -0.04 7.32 5.48 1qi3A1 VAL 290 H -0.03 0.10 0.18 -0.55 8.24 7.95 1qi3A1 VAL 290 HA -0.56 0.25 0.93 -0.75 4.13 4.00 1qi3A1 VAL 290 HB -0.56 0.07 0.08 -0.04 2.12 1.68 1qi3A1 VAL 290 HG13 -1.07 0.03 -0.15 -0.04 0.97 -0.26 1qi3A1 VAL 290 HG23 -0.44 -0.02 -0.04 -0.04 0.95 0.41 1qi3A1 ASP 291 H 0.10 0.21 0.26 -0.55 8.40 8.43 1qi3A1 ASP 291 HA 0.01 0.17 0.60 -0.75 4.63 4.66 1qi3A1 ASP 291 HB2 0.27 -0.04 -0.08 -0.04 2.71 2.83 1qi3A1 ASP 291 HB3 -0.11 0.01 0.04 -0.04 2.70 2.59 1qi3A1 ASN 292 H -0.19 0.07 0.18 -0.55 8.53 8.05 1qi3A1 ASN 292 HA -0.54 0.21 0.58 -0.75 4.76 4.26 1qi3A1 ASN 292 HB2 -0.11 -0.02 0.16 -0.04 2.88 2.88 1qi3A1 ASN 292 HB3 -0.25 0.20 -0.06 -0.04 2.79 2.64 1qi3A1 ASN 292 HD21 -0.41 0.05 -0.09 -0.04 7.03 6.54 1qi3A1 ASN 292 HD22 -0.84 0.15 -0.12 -0.04 7.74 6.88 1qi3A1 HIS 293 H 0.10 0.25 0.11 -0.55 8.41 8.32 1qi3A1 HIS 293 HA 0.14 0.11 0.39 -0.75 4.63 4.52 1qi3A1 HIS 293 HB2 0.53 -0.01 0.01 -0.04 3.26 3.75 1qi3A1 HIS 293 HB3 0.09 0.04 -0.03 -0.04 3.20 3.26 1qi3A1 HIS 293 HD2 0.76 0.02 -0.17 -0.04 6.97 7.53 1qi3A1 HIS 293 HE1 0.59 0.07 -0.07 -0.04 7.75 8.30 1qi3A1 ASP 294 H -0.51 -0.06 -0.30 -0.55 8.40 6.97 1qi3A1 ASP 294 HA -0.38 0.20 0.58 -0.75 4.63 4.27 1qi3A1 ASP 294 HB2 0.01 -0.10 0.03 -0.04 2.71 2.61 1qi3A1 ASP 294 HB3 0.33 0.11 -0.09 -0.04 2.70 3.00 1qi3A1 THR 295 H -0.08 -0.07 -0.07 -0.55 8.28 7.52 1qi3A1 THR 295 HA 0.24 0.04 0.43 -0.75 4.39 4.34 1qi3A1 THR 295 HB 0.16 0.35 -0.03 -0.04 4.32 4.76 1qi3A1 THR 295 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1qi3A1 GLY 296 H -0.12 0.46 -0.05 -0.55 8.43 8.18 1qi3A1 GLY 296 HA2 0.05 0.13 0.66 -0.51 4.01 4.34 1qi3A1 GLY 296 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 1qi3A1 TYR 297 H 0.47 0.05 0.13 -0.55 8.29 8.39 1qi3A1 TYR 297 HA 0.31 0.38 0.66 -0.75 4.56 5.16 1qi3A1 TYR 297 HB2 0.15 -0.12 0.02 -0.04 3.06 3.08 1qi3A1 TYR 297 HB3 0.24 0.05 0.02 -0.04 2.98 3.25 1qi3A1 TYR 297 HD2 0.07 -0.00 0.08 -0.04 7.15 7.26 1qi3A1 TYR 297 HE2 -0.28 0.02 -0.05 -0.04 6.85 6.50 1qi3A1 SER 298 H 0.49 0.66 -0.05 -0.55 8.46 9.02 1qi3A1 SER 298 HA 0.31 0.05 0.66 -0.75 4.49 4.75 1qi3A1 SER 298 HB2 0.39 0.06 -0.10 -0.04 3.95 4.27 1qi3A1 SER 298 HB3 0.32 -0.03 0.01 -0.04 3.93 4.19 1qi3A1 PRO 299 HA 0.23 0.11 0.43 -0.51 4.44 4.70 1qi3A1 PRO 299 HB2 -0.08 0.02 -0.09 -0.04 2.28 2.09 1qi3A1 PRO 299 HB3 0.10 0.10 0.06 -0.04 2.02 2.24 1qi3A1 PRO 299 HG2 -0.41 0.05 -0.01 -0.04 2.03 1.63 1qi3A1 PRO 299 HG3 -0.09 0.08 0.00 -0.04 2.03 1.98 1qi3A1 PRO 299 HD2 -1.40 -0.01 0.11 -0.04 3.68 2.34 1qi3A1 PRO 299 HD3 -0.33 0.10 0.13 -0.04 3.65 3.51 1qi3A1 GLY 300 H 0.13 0.13 0.14 -0.55 8.43 8.28 1qi3A1 GLY 300 HA2 0.10 0.07 0.32 -0.51 4.01 3.98 1qi3A1 GLY 300 HA3 0.11 0.12 0.64 -0.51 4.01 4.37 1qi3A1 GLN 301 H 0.10 0.15 0.15 -0.55 8.47 8.32 1qi3A1 GLN 301 HA 0.10 -0.02 0.45 -0.75 4.36 4.13 1qi3A1 GLN 301 HB2 0.05 0.06 0.10 -0.04 2.15 2.33 1qi3A1 GLN 301 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1qi3A1 GLN 301 HG2 0.11 -0.06 0.02 -0.04 2.40 2.42 1qi3A1 GLN 301 HG3 0.11 0.06 -0.35 -0.04 2.39 2.17 1qi3A1 GLN 301 HE21 -0.11 -0.03 -0.14 -0.04 6.97 6.64 1qi3A1 GLN 301 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1qi3A1 ASN 302 H 0.12 0.15 0.21 -0.55 8.53 8.46 1qi3A1 ASN 302 HA 0.16 0.02 0.36 -0.75 4.76 4.54 1qi3A1 ASN 302 HB2 0.17 0.22 0.16 -0.04 2.88 3.39 1qi3A1 ASN 302 HB3 0.18 0.04 0.19 -0.04 2.79 3.15 1qi3A1 ASN 302 HD21 0.07 0.21 0.03 -0.04 7.03 7.30 1qi3A1 ASN 302 HD22 0.10 -0.04 0.06 -0.04 7.74 7.81 1qi3A1 GLY 303 H 0.21 0.29 -0.51 -0.55 8.43 7.88 1qi3A1 GLY 303 HA2 0.32 0.12 0.25 -0.51 4.01 4.18 1qi3A1 GLY 303 HA3 0.43 0.02 0.41 -0.51 4.01 4.36 1qi3A1 GLY 304 H 0.27 0.52 -0.38 -0.55 8.43 8.29 1qi3A1 GLY 304 HA2 0.41 -0.01 0.21 -0.51 4.01 4.11 1qi3A1 GLY 304 HA3 0.29 -0.12 0.47 -0.51 4.01 4.14 1qi3A1 GLN 305 H -0.20 0.10 0.18 -0.55 8.47 8.00 1qi3A1 GLN 305 HA -0.54 0.19 0.73 -0.75 4.36 3.98 1qi3A1 GLN 305 HB2 -0.67 0.12 0.22 -0.04 2.15 1.78 1qi3A1 GLN 305 HB3 -1.23 -0.02 0.00 -0.04 2.02 0.73 1qi3A1 GLN 305 HG2 -0.81 0.03 -0.08 -0.04 2.40 1.50 1qi3A1 GLN 305 HG3 -1.80 -0.06 0.04 -0.04 2.39 0.53 1qi3A1 GLN 305 HE21 -0.97 -0.10 -0.09 -0.04 6.97 5.77 1qi3A1 GLN 305 HE22 -1.34 0.14 -0.11 -0.04 7.69 6.35 1qi3A1 HIS 306 H -0.31 0.38 -0.06 -0.55 8.41 7.88 1qi3A1 HIS 306 HA -0.28 0.03 -0.10 -0.75 4.63 3.53 1qi3A1 HIS 306 HB2 -0.63 -0.08 0.06 -0.04 3.26 2.57 1qi3A1 HIS 306 HB3 -1.45 -0.10 -0.24 -0.04 3.20 1.37 1qi3A1 HIS 306 HD2 -0.20 0.22 -0.40 -0.04 6.97 6.55 1qi3A1 HIS 306 HE1 0.04 -0.09 -0.04 -0.04 7.75 7.61 1qi3A1 HIS 307 H -0.12 0.39 0.02 -0.55 8.41 8.17 1qi3A1 HIS 307 HA 0.02 0.19 0.49 -0.75 4.63 4.58 1qi3A1 HIS 307 HB2 0.30 -0.11 -0.15 -0.04 3.26 3.27 1qi3A1 HIS 307 HB3 0.12 -0.03 -0.03 -0.04 3.20 3.21 1qi3A1 HIS 307 HD2 -0.07 -0.16 -0.09 -0.04 6.97 6.61 1qi3A1 HIS 307 HE1 -0.16 -0.00 -0.04 -0.04 7.75 7.51 1qi3A1 TRP 308 H 0.29 0.36 -0.09 -0.55 7.97 7.98 1qi3A1 TRP 308 HA 0.10 0.15 0.43 -0.75 4.62 4.54 1qi3A1 TRP 308 HB2 0.34 -0.03 -0.38 -0.04 3.23 3.13 1qi3A1 TRP 308 HB3 0.06 -0.12 0.11 -0.04 3.23 3.24 1qi3A1 TRP 308 HD1 0.08 0.08 0.06 -0.04 7.22 7.40 1qi3A1 TRP 308 HE1 0.04 0.04 -0.03 -0.04 10.20 10.21 1qi3A1 TRP 308 HE3 -0.13 -0.09 -0.08 -0.04 7.59 7.25 1qi3A1 TRP 308 HZ2 -0.07 0.04 0.00 -0.04 7.44 7.37 1qi3A1 TRP 308 HZ3 -0.02 -0.06 -0.06 -0.04 7.13 6.95 1qi3A1 TRP 308 HH2 -0.59 -0.03 0.00 -0.04 7.19 6.53 1qi3A1 ALA 309 H 0.17 0.19 -0.04 -0.55 8.40 8.17 1qi3A1 ALA 309 HA 0.05 -0.04 0.48 -0.75 4.34 4.08 1qi3A1 ALA 309 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 1qi3A1 LEU 310 H 0.00 0.04 0.10 -0.55 8.37 7.96 1qi3A1 LEU 310 HA -0.09 0.17 0.57 -0.75 4.35 4.24 1qi3A1 LEU 310 HB2 -0.21 0.13 0.05 -0.04 1.64 1.57 1qi3A1 LEU 310 HB3 -0.07 -0.13 0.01 -0.04 1.64 1.41 1qi3A1 LEU 310 HG -0.06 0.07 -0.21 -0.04 1.64 1.40 1qi3A1 LEU 310 HD13 -0.18 0.02 -0.04 -0.04 0.93 0.69 1qi3A1 LEU 310 HD23 -0.20 -0.01 -0.19 -0.04 0.89 0.45 1qi3A1 GLN 311 H -0.01 0.22 0.14 -0.55 8.47 8.27 1qi3A1 GLN 311 HA 0.02 0.08 0.35 -0.75 4.36 4.06 1qi3A1 GLN 311 HB2 -0.00 -0.08 0.06 -0.04 2.15 2.09 1qi3A1 GLN 311 HB3 0.01 0.14 0.12 -0.04 2.02 2.26 1qi3A1 GLN 311 HG2 0.00 0.06 0.14 -0.04 2.40 2.56 1qi3A1 GLN 311 HG3 0.01 -0.21 -0.06 -0.04 2.39 2.09 1qi3A1 GLN 311 HE21 0.01 0.06 -0.01 -0.04 6.97 6.99 1qi3A1 GLN 311 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 1qi3A1 ASP 312 H -0.03 0.20 0.17 -0.55 8.40 8.19 1qi3A1 ASP 312 HA -0.01 0.06 0.37 -0.75 4.63 4.30 1qi3A1 ASP 312 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 1qi3A1 ASP 312 HB3 -0.07 0.05 0.15 -0.04 2.70 2.78 1qi3A1 GLY 313 H -0.01 0.10 -0.33 -0.55 8.43 7.64 1qi3A1 GLY 313 HA2 -0.00 0.08 0.41 -0.51 4.01 4.00 1qi3A1 GLY 313 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 1qi3A1 LEU 314 H 0.00 0.49 -0.37 -0.55 8.37 7.95 1qi3A1 LEU 314 HA 0.06 0.15 0.85 -0.75 4.35 4.65 1qi3A1 LEU 314 HB2 0.05 0.09 -0.00 -0.04 1.64 1.75 1qi3A1 LEU 314 HB3 0.21 -0.03 0.10 -0.04 1.64 1.88 1qi3A1 LEU 314 HG 0.04 -0.04 -0.30 -0.04 1.64 1.29 1qi3A1 LEU 314 HD13 0.13 0.02 -0.01 -0.04 0.93 1.03 1qi3A1 LEU 314 HD23 0.07 0.00 0.02 -0.04 0.89 0.95 1qi3A1 ILE 315 H -0.04 0.39 -0.11 -0.55 8.25 7.94 1qi3A1 ILE 315 HA -0.17 0.06 0.37 -0.75 4.18 3.68 1qi3A1 ILE 315 HB -0.22 0.11 0.15 -0.04 1.89 1.90 1qi3A1 ILE 315 HG12 -0.10 -0.03 -0.06 -0.04 1.49 1.26 1qi3A1 ILE 315 HG13 -0.05 0.07 -0.06 -0.04 1.21 1.13 1qi3A1 ILE 315 HG23 -0.74 -0.01 -0.11 -0.04 0.93 0.03 1qi3A1 ILE 315 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 1qi3A1 ARG 316 H -0.05 0.20 -0.14 -0.55 8.46 7.92 1qi3A1 ARG 316 HA 0.12 0.08 0.36 -0.75 4.34 4.15 1qi3A1 ARG 316 HB2 -0.14 0.03 0.01 -0.04 1.90 1.75 1qi3A1 ARG 316 HB3 -0.47 0.04 -0.08 -0.04 1.80 1.25 1qi3A1 ARG 316 HG2 -0.60 0.02 -0.00 -0.04 1.67 1.04 1qi3A1 ARG 316 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.59 1qi3A1 ARG 316 HD2 -0.35 -0.02 -0.03 -0.04 3.22 2.79 1qi3A1 ARG 316 HD3 -0.79 0.01 -0.00 -0.04 3.22 2.40 1qi3A1 GLN 317 H 0.08 0.11 -0.31 -0.55 8.47 7.80 1qi3A1 GLN 317 HA 0.18 0.08 0.35 -0.75 4.36 4.22 1qi3A1 GLN 317 HB2 0.21 0.08 0.07 -0.04 2.15 2.47 1qi3A1 GLN 317 HB3 0.13 0.03 -0.04 -0.04 2.02 2.09 1qi3A1 GLN 317 HG2 -0.04 0.02 0.01 -0.04 2.40 2.34 1qi3A1 GLN 317 HG3 0.03 0.03 -0.04 -0.04 2.39 2.36 1qi3A1 GLN 317 HE21 -0.02 0.10 0.09 -0.04 6.97 7.11 1qi3A1 GLN 317 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.65 1qi3A1 ALA 318 H 0.15 0.50 -0.24 -0.55 8.40 8.27 1qi3A1 ALA 318 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1qi3A1 ALA 318 HB3 -0.32 0.01 0.08 -0.04 1.41 1.13 1qi3A1 TYR 319 H 0.12 0.60 -0.08 -0.55 8.29 8.38 1qi3A1 TYR 319 HA 0.01 0.02 0.43 -0.75 4.56 4.26 1qi3A1 TYR 319 HB2 0.18 0.08 0.09 -0.04 3.06 3.37 1qi3A1 TYR 319 HB3 0.07 0.04 -0.10 -0.04 2.98 2.95 1qi3A1 TYR 319 HD2 -0.12 0.08 -0.05 -0.04 7.15 7.02 1qi3A1 TYR 319 HE2 -0.48 0.01 0.04 -0.04 6.85 6.39 1qi3A1 ALA 320 H 0.32 0.50 -0.24 -0.55 8.40 8.43 1qi3A1 ALA 320 HA 0.06 0.02 0.30 -0.75 4.34 3.97 1qi3A1 ALA 320 HB3 0.23 0.01 -0.00 -0.04 1.41 1.61 1qi3A1 TYR 321 H 0.32 0.40 -0.37 -0.55 8.29 8.10 1qi3A1 TYR 321 HA 0.13 0.07 0.42 -0.75 4.56 4.42 1qi3A1 TYR 321 HB2 0.40 -0.02 0.01 -0.04 3.06 3.41 1qi3A1 TYR 321 HB3 0.20 0.06 0.10 -0.04 2.98 3.29 1qi3A1 TYR 321 HD2 0.08 -0.02 -0.13 -0.04 7.15 7.04 1qi3A1 TYR 321 HE2 0.18 -0.04 -0.17 -0.04 6.85 6.77 1qi3A1 ILE 322 H 0.02 0.42 -0.07 -0.55 8.25 8.07 1qi3A1 ILE 322 HA -0.27 0.12 0.34 -0.75 4.18 3.62 1qi3A1 ILE 322 HB -0.05 -0.02 -0.09 -0.04 1.89 1.68 1qi3A1 ILE 322 HG12 -0.07 0.01 -0.02 -0.04 1.49 1.37 1qi3A1 ILE 322 HG13 0.08 0.14 -0.23 -0.04 1.21 1.16 1qi3A1 ILE 322 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.67 1qi3A1 ILE 322 HD13 0.03 -0.08 -0.22 -0.04 0.88 0.57 1qi3A1 LEU 323 H 0.02 0.46 -0.32 -0.55 8.37 7.99 1qi3A1 LEU 323 HA -0.01 0.12 0.46 -0.75 4.35 4.17 1qi3A1 LEU 323 HB2 0.03 0.30 0.06 -0.04 1.64 1.99 1qi3A1 LEU 323 HB3 -0.05 -0.00 -0.13 -0.04 1.64 1.42 1qi3A1 LEU 323 HG -0.05 0.04 -0.17 -0.04 1.64 1.42 1qi3A1 LEU 323 HD13 0.08 -0.00 -0.18 -0.04 0.93 0.79 1qi3A1 LEU 323 HD23 0.03 -0.05 -0.10 -0.04 0.89 0.73 1qi3A1 THR 324 H -0.06 0.26 -0.40 -0.55 8.28 7.52 1qi3A1 THR 324 HA -0.04 0.17 0.73 -0.75 4.39 4.49 1qi3A1 THR 324 HB -0.00 -0.10 0.03 -0.04 4.32 4.21 1qi3A1 THR 324 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 1qi3A1 SER 325 H -0.16 0.22 -0.33 -0.55 8.46 7.63 1qi3A1 SER 325 HA -0.08 0.13 0.79 -0.75 4.49 4.57 1qi3A1 SER 325 HB2 -0.19 -0.01 -0.01 -0.04 3.95 3.70 1qi3A1 SER 325 HB3 -0.39 -0.13 -0.15 -0.04 3.93 3.22 1qi3A1 PRO 326 HA 0.02 0.22 0.37 -0.51 4.44 4.54 1qi3A1 PRO 326 HB2 0.08 0.05 0.10 -0.04 2.28 2.47 1qi3A1 PRO 326 HB3 0.07 0.10 0.11 -0.04 2.02 2.25 1qi3A1 PRO 326 HG2 0.05 -0.04 0.01 -0.04 2.03 2.02 1qi3A1 PRO 326 HG3 0.02 0.11 -0.12 -0.04 2.03 2.00 1qi3A1 PRO 326 HD2 0.01 0.02 0.07 -0.04 3.68 3.73 1qi3A1 PRO 326 HD3 -0.03 0.05 0.10 -0.04 3.65 3.73 1qi3A1 GLY 327 H 0.08 0.48 0.32 -0.55 8.43 8.77 1qi3A1 GLY 327 HA2 0.12 0.06 0.42 -0.51 4.01 4.11 1qi3A1 GLY 327 HA3 0.09 -0.14 0.57 -0.51 4.01 4.02 1qi3A1 THR 328 H 0.11 0.39 0.24 -0.55 8.28 8.48 1qi3A1 THR 328 HA 0.06 0.36 0.80 -0.75 4.39 4.85 1qi3A1 THR 328 HB 0.18 -0.13 0.12 -0.04 4.32 4.44 1qi3A1 THR 328 HG23 0.04 0.05 -0.26 -0.04 1.22 1.00 1qi3A1 PRO 329 HA 0.13 0.02 0.53 -0.51 4.44 4.62 1qi3A1 PRO 329 HB2 0.12 -0.11 -0.21 -0.04 2.28 2.04 1qi3A1 PRO 329 HB3 0.05 0.17 -0.19 -0.04 2.02 2.02 1qi3A1 PRO 329 HG2 0.06 -0.09 0.06 -0.04 2.03 2.03 1qi3A1 PRO 329 HG3 0.02 0.24 -0.00 -0.04 2.03 2.25 1qi3A1 PRO 329 HD2 0.04 0.33 0.27 -0.04 3.68 4.28 1qi3A1 PRO 329 HD3 0.03 0.41 0.08 -0.04 3.65 4.13 1qi3A1 VAL 330 H 0.23 0.43 0.22 -0.55 8.24 8.57 1qi3A1 VAL 330 HA 0.26 0.30 0.85 -0.75 4.13 4.79 1qi3A1 VAL 330 HB 0.43 -0.03 0.10 -0.04 2.12 2.58 1qi3A1 VAL 330 HG13 0.46 -0.07 -0.27 -0.04 0.97 1.05 1qi3A1 VAL 330 HG23 0.41 0.02 -0.24 -0.04 0.95 1.10 1qi3A1 VAL 331 H 0.24 0.75 0.31 -0.55 8.24 9.00 1qi3A1 VAL 331 HA 0.49 0.06 0.87 -0.75 4.13 4.80 1qi3A1 VAL 331 HB 0.25 0.09 0.09 -0.04 2.12 2.51 1qi3A1 VAL 331 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 1qi3A1 VAL 331 HG23 0.27 0.04 -0.16 -0.04 0.95 1.07 1qi3A1 TYR 332 H 0.60 0.13 0.16 -0.55 8.29 8.63 1qi3A1 TYR 332 HA 0.06 0.10 0.60 -0.75 4.56 4.56 1qi3A1 TYR 332 HB2 0.30 0.21 0.14 -0.04 3.06 3.67 1qi3A1 TYR 332 HB3 0.42 -0.11 0.13 -0.04 2.98 3.38 1qi3A1 TYR 332 HD2 -0.23 0.03 0.03 -0.04 7.15 6.94 1qi3A1 TYR 332 HE2 -0.01 0.19 0.01 -0.04 6.85 7.00 1qi3A1 TRP 333 H 0.00 0.31 0.30 -0.55 7.97 8.04 1qi3A1 TRP 333 HA -0.10 0.15 0.30 -0.75 4.62 4.22 1qi3A1 TRP 333 HB2 -0.14 0.37 0.20 -0.04 3.23 3.62 1qi3A1 TRP 333 HB3 -0.42 -0.10 -0.04 -0.04 3.23 2.63 1qi3A1 TRP 333 HD1 -0.06 -0.09 -0.31 -0.04 7.22 6.72 1qi3A1 TRP 333 HE1 0.29 0.04 -0.17 -0.04 10.20 10.32 1qi3A1 TRP 333 HE3 0.08 0.11 -0.06 -0.04 7.59 7.68 1qi3A1 TRP 333 HZ2 -0.13 0.03 -0.10 -0.04 7.44 7.20 1qi3A1 TRP 333 HZ3 -0.09 0.07 -0.10 -0.04 7.13 6.97 1qi3A1 TRP 333 HH2 -0.42 0.05 -0.10 -0.04 7.19 6.68 1qi3A1 ASP 334 H -1.08 0.10 -0.23 -0.55 8.40 6.65 1qi3A1 ASP 334 HA -0.68 0.03 0.45 -0.75 4.63 3.67 1qi3A1 ASP 334 HB2 -1.46 0.01 -0.02 -0.04 2.71 1.19 1qi3A1 ASP 334 HB3 -3.39 0.06 -0.17 -0.04 2.70 -0.85 1qi3A1 HIS 335 H -0.27 0.22 -0.16 -0.55 8.41 7.66 1qi3A1 HIS 335 HA 0.57 0.07 0.48 -0.75 4.63 5.00 1qi3A1 HIS 335 HB2 0.10 0.10 0.07 -0.04 3.26 3.49 1qi3A1 HIS 335 HB3 0.10 0.03 -0.04 -0.04 3.20 3.25 1qi3A1 HIS 335 HD2 0.50 0.03 -0.02 -0.04 6.97 7.44 1qi3A1 HIS 335 HE1 0.27 -0.04 -0.04 -0.04 7.75 7.89 1qi3A1 MET 336 H -0.19 0.43 -0.24 -0.55 8.47 7.92 1qi3A1 MET 336 HA -0.28 -0.01 0.34 -0.75 4.52 3.82 1qi3A1 MET 336 HB2 -0.29 -0.04 -0.08 -0.04 2.15 1.71 1qi3A1 MET 336 HB3 -0.74 0.11 0.03 -0.04 2.03 1.39 1qi3A1 MET 336 HG2 -0.81 0.06 -0.12 -0.04 2.63 1.72 1qi3A1 MET 336 HG3 -1.58 -0.00 -0.24 -0.04 2.56 0.69 1qi3A1 MET 336 HE3 -0.12 0.03 -0.05 -0.04 2.10 1.91 1qi3A1 TYR 337 H -0.64 0.69 0.14 -0.55 8.29 7.93 1qi3A1 TYR 337 HA -0.26 0.22 0.99 -0.75 4.56 4.76 1qi3A1 TYR 337 HB2 -1.34 -0.01 -0.00 -0.04 3.06 1.67 1qi3A1 TYR 337 HB3 -0.41 0.02 0.05 -0.04 2.98 2.60 1qi3A1 TYR 337 HD2 -1.31 -0.01 -0.05 -0.04 7.15 5.75 1qi3A1 TYR 337 HE2 -0.30 0.03 -0.11 -0.04 6.85 6.43 1qi3A1 ASP 338 H -0.34 0.22 0.05 -0.55 8.40 7.78 1qi3A1 ASP 338 HA -0.01 0.28 1.01 -0.75 4.63 5.16 1qi3A1 ASP 338 HB2 -1.03 0.03 0.11 -0.04 2.71 1.77 1qi3A1 ASP 338 HB3 -0.18 0.00 -0.05 -0.04 2.70 2.43 1qi3A1 TRP 339 H -0.05 0.53 0.19 -0.55 7.97 8.10 1qi3A1 TRP 339 HA -0.01 0.22 0.76 -0.75 4.62 4.84 1qi3A1 TRP 339 HB2 0.32 -0.02 0.11 -0.04 3.23 3.60 1qi3A1 TRP 339 HB3 0.20 0.00 0.12 -0.04 3.23 3.51 1qi3A1 TRP 339 HD1 0.04 0.15 -0.30 -0.04 7.22 7.07 1qi3A1 TRP 339 HE1 0.03 -0.01 -0.13 -0.04 10.20 10.05 1qi3A1 TRP 339 HE3 0.23 -0.01 -0.18 -0.04 7.59 7.59 1qi3A1 TRP 339 HZ2 0.12 -0.03 -0.40 -0.04 7.44 7.08 1qi3A1 TRP 339 HZ3 -0.28 -0.04 -0.11 -0.04 7.13 6.66 1qi3A1 TRP 339 HH2 0.28 0.16 -0.24 -0.04 7.19 7.34 1qi3A1 GLY 340 H 0.04 0.11 -0.30 -0.55 8.43 7.74 1qi3A1 GLY 340 HA2 -0.04 0.04 0.25 -0.51 4.01 3.74 1qi3A1 GLY 340 HA3 -0.12 0.16 0.50 -0.51 4.01 4.04 1qi3A1 TYR 341 H 0.13 0.48 0.07 -0.55 8.29 8.41 1qi3A1 TYR 341 HA 0.06 0.15 0.72 -0.75 4.56 4.74 1qi3A1 TYR 341 HB2 0.06 0.13 -0.08 -0.04 3.06 3.13 1qi3A1 TYR 341 HB3 0.09 -0.06 0.05 -0.04 2.98 3.01 1qi3A1 TYR 341 HD2 0.19 -0.02 -0.00 -0.04 7.15 7.28 1qi3A1 TYR 341 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.94 1qi3A1 GLY 342 H -0.01 0.10 -0.05 -0.55 8.43 7.93 1qi3A1 GLY 342 HA2 -0.16 0.04 0.37 -0.51 4.01 3.76 1qi3A1 GLY 342 HA3 -0.11 0.21 0.34 -0.51 4.01 3.94 1qi3A1 ASP 343 H 0.00 0.14 -0.18 -0.55 8.40 7.81 1qi3A1 ASP 343 HA -0.03 0.15 0.47 -0.75 4.63 4.47 1qi3A1 ASP 343 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1qi3A1 ASP 343 HB3 0.02 0.06 -0.04 -0.04 2.70 2.69 1qi3A1 PHE 344 H 0.18 0.08 -0.29 -0.55 8.34 7.75 1qi3A1 PHE 344 HA -0.02 0.08 0.47 -0.75 4.62 4.39 1qi3A1 PHE 344 HB2 0.02 -0.03 0.08 -0.04 3.15 3.18 1qi3A1 PHE 344 HB3 0.06 0.13 0.14 -0.04 3.06 3.35 1qi3A1 PHE 344 HD2 0.02 0.01 -0.05 -0.04 7.28 7.23 1qi3A1 PHE 344 HE2 0.05 0.00 -0.05 -0.04 7.38 7.35 1qi3A1 PHE 344 HZ 0.04 0.06 -0.10 -0.04 7.32 7.29 1qi3A1 ILE 345 H 0.02 0.57 -0.07 -0.55 8.25 8.22 1qi3A1 ILE 345 HA -0.30 0.01 0.29 -0.75 4.18 3.43 1qi3A1 ILE 345 HB -0.17 0.05 0.02 -0.04 1.89 1.76 1qi3A1 ILE 345 HG12 -0.58 -0.01 -0.09 -0.04 1.49 0.77 1qi3A1 ILE 345 HG13 -0.08 0.02 -0.07 -0.04 1.21 1.04 1qi3A1 ILE 345 HG23 -0.17 0.01 -0.16 -0.04 0.93 0.58 1qi3A1 ILE 345 HD13 -0.46 -0.05 -0.29 -0.04 0.88 0.05 1qi3A1 ARG 346 H -0.13 0.61 -0.10 -0.55 8.46 8.30 1qi3A1 ARG 346 HA -0.19 0.15 0.38 -0.75 4.34 3.92 1qi3A1 ARG 346 HB2 -0.09 -0.01 0.22 -0.04 1.90 1.99 1qi3A1 ARG 346 HB3 -0.09 0.01 -0.04 -0.04 1.80 1.64 1qi3A1 ARG 346 HG2 -0.09 0.10 0.06 -0.04 1.67 1.69 1qi3A1 ARG 346 HG3 -0.11 -0.02 0.07 -0.04 1.67 1.56 1qi3A1 ARG 346 HD2 -0.05 -0.11 -0.07 -0.04 3.22 2.95 1qi3A1 ARG 346 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 1qi3A1 GLN 347 H -0.14 0.41 -0.28 -0.55 8.47 7.92 1qi3A1 GLN 347 HA -0.10 0.03 0.32 -0.75 4.36 3.85 1qi3A1 GLN 347 HB2 -0.22 0.07 0.07 -0.04 2.15 2.03 1qi3A1 GLN 347 HB3 -0.12 -0.01 -0.04 -0.04 2.02 1.81 1qi3A1 GLN 347 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.34 1qi3A1 GLN 347 HG3 -0.04 0.16 0.10 -0.04 2.39 2.57 1qi3A1 GLN 347 HE21 0.11 -0.11 -0.01 -0.04 6.97 6.92 1qi3A1 GLN 347 HE22 0.13 -0.05 -0.02 -0.04 7.69 7.70 1qi3A1 LEU 348 H -0.31 0.39 -0.18 -0.55 8.37 7.73 1qi3A1 LEU 348 HA -0.17 -0.01 0.50 -0.75 4.35 3.92 1qi3A1 LEU 348 HB2 -0.31 0.09 0.07 -0.04 1.64 1.45 1qi3A1 LEU 348 HB3 -0.17 0.02 -0.08 -0.04 1.64 1.37 1qi3A1 LEU 348 HG -0.59 -0.00 -0.05 -0.04 1.64 0.96 1qi3A1 LEU 348 HD13 -0.65 -0.02 -0.25 -0.04 0.93 -0.03 1qi3A1 LEU 348 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.62 1qi3A1 ILE 349 H -0.19 0.57 -0.17 -0.55 8.25 7.91 1qi3A1 ILE 349 HA -0.12 0.06 0.47 -0.75 4.18 3.84 1qi3A1 ILE 349 HB -0.23 0.14 0.19 -0.04 1.89 1.95 1qi3A1 ILE 349 HG12 -0.20 -0.01 -0.05 -0.04 1.49 1.19 1qi3A1 ILE 349 HG13 -0.20 -0.03 -0.04 -0.04 1.21 0.90 1qi3A1 ILE 349 HG23 -0.23 0.01 -0.04 -0.04 0.93 0.63 1qi3A1 ILE 349 HD13 -0.61 -0.04 -0.19 -0.04 0.88 0.01 1qi3A1 GLN 350 H -0.13 0.45 -0.20 -0.55 8.47 8.05 1qi3A1 GLN 350 HA -0.08 0.06 0.38 -0.75 4.36 3.97 1qi3A1 GLN 350 HB2 -0.08 0.19 0.17 -0.04 2.15 2.38 1qi3A1 GLN 350 HB3 -0.06 -0.08 -0.00 -0.04 2.02 1.83 1qi3A1 GLN 350 HG2 -0.07 -0.03 0.03 -0.04 2.40 2.30 1qi3A1 GLN 350 HG3 -0.09 0.15 0.06 -0.04 2.39 2.46 1qi3A1 GLN 350 HE21 -0.05 -0.10 -0.05 -0.04 6.97 6.72 1qi3A1 GLN 350 HE22 -0.08 0.06 -0.16 -0.04 7.69 7.48 1qi3A1 VAL 351 H -0.09 0.38 -0.17 -0.55 8.24 7.80 1qi3A1 VAL 351 HA -0.04 -0.01 0.45 -0.75 4.13 3.78 1qi3A1 VAL 351 HB -0.08 0.09 0.14 -0.04 2.12 2.23 1qi3A1 VAL 351 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 1qi3A1 VAL 351 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.81 1qi3A1 ARG 352 H -0.07 0.67 -0.16 -0.55 8.46 8.35 1qi3A1 ARG 352 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 1qi3A1 ARG 352 HB2 -0.05 0.16 0.17 -0.04 1.90 2.13 1qi3A1 ARG 352 HB3 -0.06 0.05 0.19 -0.04 1.80 1.94 1qi3A1 ARG 352 HG2 -0.03 -0.06 -0.14 -0.04 1.67 1.41 1qi3A1 ARG 352 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.63 1qi3A1 ARG 352 HD2 -0.03 0.05 0.08 -0.04 3.22 3.28 1qi3A1 ARG 352 HD3 -0.03 -0.09 -0.01 -0.04 3.22 3.05 1qi3A1 ARG 353 H -0.06 0.59 -0.14 -0.55 8.46 8.30 1qi3A1 ARG 353 HA -0.03 0.06 0.59 -0.75 4.34 4.20 1qi3A1 ARG 353 HB2 -0.06 0.09 0.18 -0.04 1.90 2.07 1qi3A1 ARG 353 HB3 -0.04 -0.07 0.05 -0.04 1.80 1.70 1qi3A1 ARG 353 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.63 1qi3A1 ARG 353 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 1qi3A1 ARG 353 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 1qi3A1 ARG 353 HD3 -0.07 0.08 0.05 -0.04 3.22 3.24 1qi3A1 ALA 354 H -0.03 0.62 -0.09 -0.55 8.40 8.35 1qi3A1 ALA 354 HA -0.02 0.02 0.46 -0.75 4.34 4.04 1qi3A1 ALA 354 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1qi3A1 ALA 355 H -0.01 0.59 -0.23 -0.55 8.40 8.20 1qi3A1 ALA 355 HA 0.01 -0.00 0.54 -0.75 4.34 4.13 1qi3A1 ALA 355 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1qi3A1 GLY 356 H -0.01 0.40 -0.38 -0.55 8.43 7.88 1qi3A1 GLY 356 HA2 -0.01 0.17 0.34 -0.51 4.01 4.00 1qi3A1 GLY 356 HA3 -0.00 -0.14 0.58 -0.51 4.01 3.94 1qi3A1 VAL 357 H -0.01 0.46 0.07 -0.55 8.24 8.21 1qi3A1 VAL 357 HA 0.00 -0.05 0.55 -0.75 4.13 3.87 1qi3A1 VAL 357 HB -0.02 0.06 0.07 -0.04 2.12 2.19 1qi3A1 VAL 357 HG13 -0.01 0.03 -0.35 -0.04 0.97 0.60 1qi3A1 VAL 357 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.82 1qi3A1 ARG 358 H 0.01 0.06 0.19 -0.55 8.46 8.17 1qi3A1 ARG 358 HA -0.02 0.33 0.82 -0.75 4.34 4.73 1qi3A1 ARG 358 HB2 -0.03 -0.14 0.14 -0.04 1.90 1.83 1qi3A1 ARG 358 HB3 -0.03 0.12 0.02 -0.04 1.80 1.86 1qi3A1 ARG 358 HG2 -0.00 0.19 -0.10 -0.04 1.67 1.72 1qi3A1 ARG 358 HG3 0.01 -0.14 0.02 -0.04 1.67 1.52 1qi3A1 ARG 358 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1qi3A1 ARG 358 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1qi3A1 ALA 359 H -0.03 0.71 0.34 -0.55 8.40 8.87 1qi3A1 ALA 359 HA 0.06 0.20 0.44 -0.75 4.34 4.28 1qi3A1 ALA 359 HB3 0.07 0.00 0.18 -0.04 1.41 1.62 1qi3A1 ASP 360 H 0.07 0.09 -0.18 -0.55 8.40 7.83 1qi3A1 ASP 360 HA 0.11 0.18 0.77 -0.75 4.63 4.93 1qi3A1 ASP 360 HB2 0.11 -0.06 0.14 -0.04 2.71 2.87 1qi3A1 ASP 360 HB3 0.19 -0.05 0.01 -0.04 2.70 2.81 1qi3A1 SER 361 H 0.04 0.46 -0.24 -0.55 8.46 8.18 1qi3A1 SER 361 HA 0.03 0.00 0.42 -0.75 4.49 4.19 1qi3A1 SER 361 HB2 0.02 0.13 0.01 -0.04 3.95 4.07 1qi3A1 SER 361 HB3 0.02 0.07 -0.13 -0.04 3.93 3.84 1qi3A1 ALA 362 H 0.03 0.14 0.26 -0.55 8.40 8.28 1qi3A1 ALA 362 HA 0.03 0.11 0.54 -0.75 4.34 4.27 1qi3A1 ALA 362 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 1qi3A1 ILE 363 H -0.00 0.27 0.22 -0.55 8.25 8.19 1qi3A1 ILE 363 HA -0.11 0.30 0.87 -0.75 4.18 4.48 1qi3A1 ILE 363 HB -0.06 0.11 -0.06 -0.04 1.89 1.84 1qi3A1 ILE 363 HG12 -0.96 -0.08 -0.19 -0.04 1.49 0.22 1qi3A1 ILE 363 HG13 -0.30 0.05 -0.01 -0.04 1.21 0.91 1qi3A1 ILE 363 HG23 0.07 0.01 0.02 -0.04 0.93 0.99 1qi3A1 ILE 363 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1qi3A1 SER 364 H -0.22 0.57 0.36 -0.55 8.46 8.63 1qi3A1 SER 364 HA -0.12 0.16 0.95 -0.75 4.49 4.72 1qi3A1 SER 364 HB2 -0.13 -0.05 0.09 -0.04 3.95 3.82 1qi3A1 SER 364 HB3 -0.21 0.02 0.06 -0.04 3.93 3.76 1qi3A1 PHE 365 H -0.00 0.19 0.23 -0.55 8.34 8.20 1qi3A1 PHE 365 HA -0.08 0.27 0.99 -0.75 4.62 5.05 1qi3A1 PHE 365 HB2 -0.08 -0.02 0.13 -0.04 3.15 3.14 1qi3A1 PHE 365 HB3 -0.06 0.02 0.06 -0.04 3.06 3.04 1qi3A1 PHE 365 HD2 -0.02 0.00 -0.04 -0.04 7.28 7.19 1qi3A1 PHE 365 HE2 0.07 0.12 -0.08 -0.04 7.38 7.45 1qi3A1 PHE 365 HZ 0.22 0.01 -0.11 -0.04 7.32 7.40 1qi3A1 HIS 366 H 0.17 0.78 0.36 -0.55 8.41 9.18 1qi3A1 HIS 366 HA 0.10 0.07 0.96 -0.75 4.63 5.01 1qi3A1 HIS 366 HB2 0.11 -0.00 0.08 -0.04 3.26 3.41 1qi3A1 HIS 366 HB3 0.17 -0.08 -0.00 -0.04 3.20 3.25 1qi3A1 HIS 366 HD2 -0.00 0.01 -0.35 -0.04 6.97 6.58 1qi3A1 HIS 366 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 1qi3A1 SER 367 H 0.11 0.21 0.18 -0.55 8.46 8.40 1qi3A1 SER 367 HA 0.04 0.11 0.42 -0.75 4.49 4.31 1qi3A1 SER 367 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 1qi3A1 SER 367 HB3 0.01 0.01 0.09 -0.04 3.93 4.01 1qi3A1 GLY 368 H 0.06 0.06 -0.13 -0.55 8.43 7.86 1qi3A1 GLY 368 HA2 -0.18 0.12 0.51 -0.51 4.01 3.95 1qi3A1 GLY 368 HA3 -0.37 -0.01 0.29 -0.51 4.01 3.41 1qi3A1 TYR 369 H 0.08 0.26 -0.25 -0.55 8.29 7.83 1qi3A1 TYR 369 HA -0.01 0.10 0.74 -0.75 4.56 4.64 1qi3A1 TYR 369 HB2 0.02 0.13 -0.07 -0.04 3.06 3.10 1qi3A1 TYR 369 HB3 0.00 -0.20 0.05 -0.04 2.98 2.80 1qi3A1 TYR 369 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 1qi3A1 TYR 369 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1qi3A1 SER 370 H 0.10 -0.10 0.17 -0.55 8.46 8.09 1qi3A1 SER 370 HA -0.01 0.18 0.67 -0.75 4.49 4.57 1qi3A1 SER 370 HB2 -0.02 -0.01 0.20 -0.04 3.95 4.09 1qi3A1 SER 370 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1qi3A1 GLY 371 H -0.06 0.01 0.18 -0.55 8.43 8.01 1qi3A1 GLY 371 HA2 -0.16 -0.14 0.32 -0.51 4.01 3.52 1qi3A1 GLY 371 HA3 -0.09 0.32 0.22 -0.51 4.01 3.96 1qi3A1 LEU 372 H -0.14 0.52 0.23 -0.55 8.37 8.43 1qi3A1 LEU 372 HA -0.04 0.14 0.77 -0.75 4.35 4.47 1qi3A1 LEU 372 HB2 -0.38 -0.07 -0.29 -0.04 1.64 0.86 1qi3A1 LEU 372 HB3 -0.19 -0.06 0.08 -0.04 1.64 1.43 1qi3A1 LEU 372 HG -0.33 0.01 -0.08 -0.04 1.64 1.19 1qi3A1 LEU 372 HD13 0.17 0.00 -0.27 -0.04 0.93 0.80 1qi3A1 LEU 372 HD23 -0.06 -0.00 -0.00 -0.04 0.89 0.78 1qi3A1 VAL 373 H 0.14 0.27 0.15 -0.55 8.24 8.24 1qi3A1 VAL 373 HA 0.10 0.42 1.07 -0.75 4.13 4.97 1qi3A1 VAL 373 HB 0.06 0.03 0.18 -0.04 2.12 2.35 1qi3A1 VAL 373 HG13 0.12 0.04 -0.16 -0.04 0.97 0.93 1qi3A1 VAL 373 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1qi3A1 ALA 374 H 0.11 0.58 0.33 -0.55 8.40 8.88 1qi3A1 ALA 374 HA -0.02 0.29 1.06 -0.75 4.34 4.92 1qi3A1 ALA 374 HB3 -0.09 -0.00 -0.08 -0.04 1.41 1.19 1qi3A1 THR 375 H -0.05 0.65 0.38 -0.55 8.28 8.71 1qi3A1 THR 375 HA 0.05 0.28 1.01 -0.75 4.39 4.97 1qi3A1 THR 375 HB 0.17 -0.08 0.16 -0.04 4.32 4.53 1qi3A1 THR 375 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.11 1qi3A1 VAL 376 H 0.04 0.72 0.36 -0.55 8.24 8.82 1qi3A1 VAL 376 HA -0.02 0.33 1.10 -0.75 4.13 4.79 1qi3A1 VAL 376 HB 0.02 -0.10 0.17 -0.04 2.12 2.17 1qi3A1 VAL 376 HG13 -0.01 0.09 -0.10 -0.04 0.97 0.92 1qi3A1 VAL 376 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1qi3A1 SER 377 H 0.01 0.69 0.22 -0.55 8.46 8.83 1qi3A1 SER 377 HA 0.04 0.08 0.81 -0.75 4.49 4.66 1qi3A1 SER 377 HB2 0.02 -0.10 0.27 -0.04 3.95 4.10 1qi3A1 SER 377 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1qi3A1 GLY 378 H 0.03 0.34 0.23 -0.55 8.43 8.48 1qi3A1 GLY 378 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1qi3A1 GLY 378 HA3 0.01 0.11 0.14 -0.51 4.01 3.76 1qi3A1 SER 379 H 0.01 0.59 0.23 -0.55 8.46 8.74 1qi3A1 SER 379 HA 0.01 0.04 0.55 -0.75 4.49 4.33 1qi3A1 SER 379 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1qi3A1 SER 379 HB3 0.01 -0.02 0.18 -0.04 3.93 4.06 1qi3A1 GLN 380 H 0.00 0.50 0.05 -0.55 8.47 8.47 1qi3A1 GLN 380 HA -0.00 0.05 0.75 -0.75 4.36 4.41 1qi3A1 GLN 380 HB2 -0.00 0.11 -0.16 -0.04 2.15 2.06 1qi3A1 GLN 380 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1qi3A1 GLN 380 HG2 -0.00 -0.10 -0.13 -0.04 2.40 2.12 1qi3A1 GLN 380 HG3 -0.01 0.08 -0.07 -0.04 2.39 2.35 1qi3A1 GLN 380 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.82 1qi3A1 GLN 380 HE22 -0.00 -0.03 -0.22 -0.04 7.69 7.40 1qi3A1 GLN 381 H 0.01 0.51 0.20 -0.55 8.47 8.64 1qi3A1 GLN 381 HA -0.00 0.14 0.90 -0.75 4.36 4.64 1qi3A1 GLN 381 HB2 0.03 -0.03 -0.08 -0.04 2.15 2.03 1qi3A1 GLN 381 HB3 0.02 -0.14 0.12 -0.04 2.02 1.98 1qi3A1 GLN 381 HG2 -0.01 0.06 -0.13 -0.04 2.40 2.29 1qi3A1 GLN 381 HG3 0.00 0.01 -0.38 -0.04 2.39 1.98 1qi3A1 GLN 381 HE21 0.00 -0.07 -0.12 -0.04 6.97 6.74 1qi3A1 GLN 381 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.55 1qi3A1 THR 382 H 0.03 0.03 0.24 -0.55 8.28 8.04 1qi3A1 THR 382 HA 0.08 0.29 0.95 -0.75 4.39 4.95 1qi3A1 THR 382 HB 0.15 -0.10 0.07 -0.04 4.32 4.40 1qi3A1 THR 382 HG23 0.19 0.01 -0.15 -0.04 1.22 1.22 1qi3A1 LEU 383 H 0.10 0.68 0.46 -0.55 8.37 9.06 1qi3A1 LEU 383 HA 0.19 0.34 1.08 -0.75 4.35 5.20 1qi3A1 LEU 383 HB2 0.06 0.07 0.17 -0.04 1.64 1.90 1qi3A1 LEU 383 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.58 1qi3A1 LEU 383 HG 0.05 -0.06 -0.06 -0.04 1.64 1.54 1qi3A1 LEU 383 HD13 0.07 0.02 -0.17 -0.04 0.93 0.81 1qi3A1 LEU 383 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1qi3A1 VAL 384 H 0.17 0.62 0.35 -0.55 8.24 8.83 1qi3A1 VAL 384 HA 0.02 0.31 0.95 -0.75 4.13 4.65 1qi3A1 VAL 384 HB 0.02 -0.11 0.10 -0.04 2.12 2.09 1qi3A1 VAL 384 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1qi3A1 VAL 384 HG23 -0.60 0.02 -0.19 -0.04 0.95 0.13 1qi3A1 VAL 385 H 0.10 0.64 0.29 -0.55 8.24 8.73 1qi3A1 VAL 385 HA 0.05 0.24 0.97 -0.75 4.13 4.63 1qi3A1 VAL 385 HB 0.12 -0.07 0.08 -0.04 2.12 2.21 1qi3A1 VAL 385 HG13 0.13 -0.00 -0.20 -0.04 0.97 0.86 1qi3A1 VAL 385 HG23 0.06 0.02 -0.21 -0.04 0.95 0.79 1qi3A1 ALA 386 H 0.02 0.74 0.27 -0.55 8.40 8.87 1qi3A1 ALA 386 HA 0.08 0.26 0.96 -0.75 4.34 4.87 1qi3A1 ALA 386 HB3 0.19 -0.02 -0.06 -0.04 1.41 1.47 1qi3A1 LEU 387 H -0.00 0.73 0.29 -0.55 8.37 8.84 1qi3A1 LEU 387 HA -0.02 0.42 1.09 -0.75 4.35 5.09 1qi3A1 LEU 387 HB2 -0.15 -0.08 0.15 -0.04 1.64 1.52 1qi3A1 LEU 387 HB3 -0.08 -0.05 0.08 -0.04 1.64 1.55 1qi3A1 LEU 387 HG 0.07 0.00 -0.30 -0.04 1.64 1.38 1qi3A1 LEU 387 HD13 0.18 0.00 -0.09 -0.04 0.93 0.99 1qi3A1 LEU 387 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 1qi3A1 ASN 388 H -0.04 0.75 0.38 -0.55 8.53 9.06 1qi3A1 ASN 388 HA -0.04 0.06 0.36 -0.75 4.76 4.39 1qi3A1 ASN 388 HB2 -0.15 0.01 0.04 -0.04 2.88 2.73 1qi3A1 ASN 388 HB3 -0.08 -0.02 0.27 -0.04 2.79 2.91 1qi3A1 ASN 388 HD21 -0.08 0.02 0.04 -0.04 7.03 6.97 1qi3A1 ASN 388 HD22 -0.13 -0.05 0.05 -0.04 7.74 7.56 1qi3A1 SER 389 H -0.00 0.19 -0.34 -0.55 8.46 7.75 1qi3A1 SER 389 HA 0.01 0.06 0.47 -0.75 4.49 4.28 1qi3A1 SER 389 HB2 0.02 0.11 -0.23 -0.04 3.95 3.81 1qi3A1 SER 389 HB3 0.04 -0.00 -0.18 -0.04 3.93 3.75 1qi3A1 ASP 390 H 0.08 0.04 0.14 -0.55 8.40 8.11 1qi3A1 ASP 390 HA 0.05 0.21 0.57 -0.75 4.63 4.71 1qi3A1 ASP 390 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 1qi3A1 ASP 390 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 1qi3A1 LEU 391 H 0.06 -0.01 -0.24 -0.55 8.37 7.64 1qi3A1 LEU 391 HA -0.25 -0.03 0.30 -0.75 4.35 3.62 1qi3A1 LEU 391 HB2 -0.23 0.01 -0.04 -0.04 1.64 1.34 1qi3A1 LEU 391 HB3 -0.02 0.05 -0.16 -0.04 1.64 1.47 1qi3A1 LEU 391 HG -0.34 -0.04 -0.48 -0.04 1.64 0.74 1qi3A1 LEU 391 HD13 -0.93 -0.01 -0.08 -0.04 0.93 -0.13 1qi3A1 LEU 391 HD23 -0.20 0.01 -0.27 -0.04 0.89 0.39 1qi3A1 GLY 392 H -0.15 0.01 0.16 -0.55 8.43 7.91 1qi3A1 GLY 392 HA2 -0.01 0.20 0.60 -0.51 4.01 4.29 1qi3A1 GLY 392 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.75 1qi3A1 ASN 393 H -0.27 0.14 0.14 -0.55 8.53 8.00 1qi3A1 ASN 393 HA -0.51 0.27 0.66 -0.75 4.76 4.43 1qi3A1 ASN 393 HB2 -0.29 0.03 0.06 -0.04 2.88 2.64 1qi3A1 ASN 393 HB3 -0.17 0.13 -0.15 -0.04 2.79 2.56 1qi3A1 ASN 393 HD21 -0.12 0.12 -0.14 -0.04 7.03 6.84 1qi3A1 ASN 393 HD22 -0.21 -0.21 -0.11 -0.04 7.74 7.17 1qi3A1 PRO 394 HA -0.83 0.09 0.29 -0.51 4.44 3.48 1qi3A1 PRO 394 HB2 -1.37 0.11 -0.16 -0.04 2.28 0.81 1qi3A1 PRO 394 HB3 -1.32 0.06 -0.03 -0.04 2.02 0.69 1qi3A1 PRO 394 HG2 -0.57 0.04 -0.00 -0.04 2.03 1.45 1qi3A1 PRO 394 HG3 -1.37 0.09 -0.09 -0.04 2.03 0.63 1qi3A1 PRO 394 HD2 -0.79 0.12 0.18 -0.04 3.68 3.15 1qi3A1 PRO 394 HD3 -2.55 0.20 0.04 -0.04 3.65 1.29 1qi3A1 GLY 395 H -0.36 0.09 -0.34 -0.55 8.43 7.27 1qi3A1 GLY 395 HA2 -0.10 0.42 0.44 -0.51 4.01 4.26 1qi3A1 GLY 395 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 1qi3A1 GLN 396 H -0.30 0.37 -0.37 -0.55 8.47 7.63 1qi3A1 GLN 396 HA -0.09 0.07 0.39 -0.75 4.36 3.98 1qi3A1 GLN 396 HB2 -0.37 0.12 0.10 -0.04 2.15 1.96 1qi3A1 GLN 396 HB3 -0.11 -0.00 0.03 -0.04 2.02 1.89 1qi3A1 GLN 396 HG2 -0.05 0.05 0.03 -0.04 2.40 2.39 1qi3A1 GLN 396 HG3 -0.15 -0.05 0.04 -0.04 2.39 2.18 1qi3A1 GLN 396 HE21 0.10 0.02 0.06 -0.04 6.97 7.11 1qi3A1 GLN 396 HE22 0.09 0.07 0.03 -0.04 7.69 7.83 1qi3A1 VAL 397 H -0.31 0.23 -0.42 -0.55 8.24 7.19 1qi3A1 VAL 397 HA -0.23 0.08 0.63 -0.75 4.13 3.86 1qi3A1 VAL 397 HB -0.45 -0.11 -0.17 -0.04 2.12 1.34 1qi3A1 VAL 397 HG13 -0.51 0.04 -0.18 -0.04 0.97 0.28 1qi3A1 VAL 397 HG23 -0.37 -0.00 -0.13 -0.04 0.95 0.40 1qi3A1 ALA 398 H -0.21 0.29 0.09 -0.55 8.40 8.03 1qi3A1 ALA 398 HA -0.02 0.09 0.73 -0.75 4.34 4.38 1qi3A1 ALA 398 HB3 -0.09 0.02 -0.18 -0.04 1.41 1.13 1qi3A1 SER 399 H 0.07 0.13 0.09 -0.55 8.46 8.20 1qi3A1 SER 399 HA 0.05 0.09 0.59 -0.75 4.49 4.47 1qi3A1 SER 399 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1qi3A1 SER 399 HB3 0.03 0.01 0.10 -0.04 3.93 4.04 1qi3A1 GLY 400 H 0.02 0.14 0.16 -0.55 8.43 8.20 1qi3A1 GLY 400 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.64 1qi3A1 GLY 400 HA3 -0.29 0.21 0.74 -0.51 4.01 4.17 1qi3A1 SER 401 H -0.31 0.18 0.13 -0.55 8.46 7.92 1qi3A1 SER 401 HA -0.09 0.09 0.74 -0.75 4.49 4.48 1qi3A1 SER 401 HB2 -0.12 -0.04 0.12 -0.04 3.95 3.87 1qi3A1 SER 401 HB3 -0.12 0.03 0.11 -0.04 3.93 3.90 1qi3A1 PHE 402 H 0.09 0.17 0.13 -0.55 8.34 8.17 1qi3A1 PHE 402 HA 0.04 0.42 1.00 -0.75 4.62 5.32 1qi3A1 PHE 402 HB2 -0.16 -0.10 -0.05 -0.04 3.15 2.80 1qi3A1 PHE 402 HB3 0.06 0.02 -0.22 -0.04 3.06 2.88 1qi3A1 PHE 402 HD2 -0.01 0.02 -0.53 -0.04 7.28 6.71 1qi3A1 PHE 402 HE2 -0.03 0.12 -0.59 -0.04 7.38 6.84 1qi3A1 PHE 402 HZ -0.03 0.04 -0.33 -0.04 7.32 6.97 1qi3A1 SER 403 H 0.24 0.72 0.39 -0.55 8.46 9.26 1qi3A1 SER 403 HA 0.18 0.10 0.85 -0.75 4.49 4.88 1qi3A1 SER 403 HB2 0.10 0.06 -0.04 -0.04 3.95 4.03 1qi3A1 SER 403 HB3 0.09 -0.01 0.12 -0.04 3.93 4.08 1qi3A1 GLU 404 H 0.21 0.11 0.17 -0.55 8.60 8.54 1qi3A1 GLU 404 HA -0.10 0.10 0.61 -0.75 4.29 4.14 1qi3A1 GLU 404 HB2 0.19 -0.01 0.12 -0.04 2.09 2.35 1qi3A1 GLU 404 HB3 0.05 -0.00 0.14 -0.04 1.99 2.14 1qi3A1 GLU 404 HG2 -0.09 -0.02 -0.24 -0.04 2.34 1.95 1qi3A1 GLU 404 HG3 -0.34 0.08 -0.01 -0.04 2.34 2.03 1qi3A1 ALA 405 H -0.20 0.76 0.56 -0.55 8.40 8.97 1qi3A1 ALA 405 HA -0.03 0.17 0.86 -0.75 4.34 4.58 1qi3A1 ALA 405 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 1qi3A1 VAL 406 H -0.25 0.45 0.38 -0.55 8.24 8.27 1qi3A1 VAL 406 HA -0.08 0.14 0.73 -0.75 4.13 4.17 1qi3A1 VAL 406 HB -0.13 -0.07 0.00 -0.04 2.12 1.88 1qi3A1 VAL 406 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 1qi3A1 VAL 406 HG23 -0.12 0.03 -0.26 -0.04 0.95 0.56 1qi3A1 ASN 407 H -0.04 0.21 0.00 -0.55 8.53 8.15 1qi3A1 ASN 407 HA -0.14 0.30 0.89 -0.75 4.76 5.05 1qi3A1 ASN 407 HB2 -0.14 0.04 -0.11 -0.04 2.88 2.63 1qi3A1 ASN 407 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.82 1qi3A1 ASN 407 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1qi3A1 ASN 407 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 1qi3A1 ALA 408 H -0.01 0.83 0.27 -0.55 8.40 8.94 1qi3A1 ALA 408 HA -0.01 0.16 0.88 -0.75 4.34 4.61 1qi3A1 ALA 408 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1qi3A1 SER 409 H -0.06 0.20 0.16 -0.55 8.46 8.22 1qi3A1 SER 409 HA -0.05 0.06 0.38 -0.75 4.49 4.13 1qi3A1 SER 409 HB2 -0.04 0.08 0.14 -0.04 3.95 4.08 1qi3A1 SER 409 HB3 -0.08 0.02 0.12 -0.04 3.93 3.95 1qi3A1 ASN 410 H -0.03 0.10 -0.07 -0.55 8.53 7.99 1qi3A1 ASN 410 HA -0.01 0.05 0.25 -0.75 4.76 4.30 1qi3A1 ASN 410 HB2 -0.02 0.13 -0.05 -0.04 2.88 2.90 1qi3A1 ASN 410 HB3 -0.01 0.05 0.18 -0.04 2.79 2.97 1qi3A1 ASN 410 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.96 1qi3A1 ASN 410 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 1qi3A1 GLY 411 H -0.02 0.06 -0.40 -0.55 8.43 7.52 1qi3A1 GLY 411 HA2 -0.04 0.02 0.16 -0.51 4.01 3.65 1qi3A1 GLY 411 HA3 -0.00 0.13 0.36 -0.51 4.01 3.99 1qi3A1 GLN 412 H -0.02 0.38 -0.48 -0.55 8.47 7.79 1qi3A1 GLN 412 HA -0.02 -0.00 0.50 -0.75 4.36 4.08 1qi3A1 GLN 412 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 1qi3A1 GLN 412 HB3 -0.03 -0.15 0.14 -0.04 2.02 1.94 1qi3A1 GLN 412 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1qi3A1 GLN 412 HG3 -0.02 0.28 0.10 -0.04 2.39 2.71 1qi3A1 GLN 412 HE21 -0.02 -0.07 0.05 -0.04 6.97 6.89 1qi3A1 GLN 412 HE22 -0.03 0.12 0.10 -0.04 7.69 7.83 1qi3A1 VAL 413 H -0.03 0.44 -0.18 -0.55 8.24 7.92 1qi3A1 VAL 413 HA 0.00 0.23 0.89 -0.75 4.13 4.50 1qi3A1 VAL 413 HB 0.05 -0.16 -0.00 -0.04 2.12 1.97 1qi3A1 VAL 413 HG13 0.21 0.02 -0.22 -0.04 0.97 0.94 1qi3A1 VAL 413 HG23 0.04 -0.02 -0.30 -0.04 0.95 0.63 1qi3A1 ARG 414 H -0.11 0.59 0.19 -0.55 8.46 8.58 1qi3A1 ARG 414 HA -0.38 0.29 0.94 -0.75 4.34 4.44 1qi3A1 ARG 414 HB2 -0.29 0.06 0.08 -0.04 1.90 1.71 1qi3A1 ARG 414 HB3 -1.37 -0.02 -0.02 -0.04 1.80 0.35 1qi3A1 ARG 414 HG2 -0.28 -0.03 0.09 -0.04 1.67 1.41 1qi3A1 ARG 414 HG3 -0.14 -0.05 -0.41 -0.04 1.67 1.03 1qi3A1 ARG 414 HD2 0.10 -0.02 -0.05 -0.04 3.22 3.21 1qi3A1 ARG 414 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 1qi3A1 VAL 415 H -0.55 0.62 0.40 -0.55 8.24 8.16 1qi3A1 VAL 415 HA -0.18 0.42 1.06 -0.75 4.13 4.68 1qi3A1 VAL 415 HB -0.16 -0.15 0.09 -0.04 2.12 1.86 1qi3A1 VAL 415 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1qi3A1 VAL 415 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.64 1qi3A1 TRP 416 H 0.20 0.70 0.44 -0.55 7.97 8.77 1qi3A1 TRP 416 HA 0.04 0.14 1.12 -0.75 4.62 5.17 1qi3A1 TRP 416 HB2 -0.17 -0.06 0.02 -0.04 3.23 2.98 1qi3A1 TRP 416 HB3 0.12 0.06 -0.11 -0.04 3.23 3.26 1qi3A1 TRP 416 HD1 0.04 -0.02 -0.54 -0.04 7.22 6.66 1qi3A1 TRP 416 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.08 1qi3A1 TRP 416 HE3 -0.16 0.09 -0.17 -0.04 7.59 7.31 1qi3A1 TRP 416 HZ2 -0.05 0.07 -0.09 -0.04 7.44 7.32 1qi3A1 TRP 416 HZ3 -0.12 -0.01 -0.31 -0.04 7.13 6.65 1qi3A1 TRP 416 HH2 -0.09 0.09 -0.24 -0.04 7.19 6.91 1qi3A1 ARG 417 H 0.31 0.61 0.36 -0.55 8.46 9.19 1qi3A1 ARG 417 HA 0.24 0.32 0.95 -0.75 4.34 5.09 1qi3A1 ARG 417 HB2 0.12 -0.05 0.07 -0.04 1.90 2.00 1qi3A1 ARG 417 HB3 0.07 0.16 -0.16 -0.04 1.80 1.83 1qi3A1 ARG 417 HG2 0.05 0.07 -0.07 -0.04 1.67 1.69 1qi3A1 ARG 417 HG3 0.08 -0.05 -0.20 -0.04 1.67 1.47 1qi3A1 ARG 417 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 1qi3A1 ARG 417 HD3 0.02 -0.10 -0.09 -0.04 3.22 3.02 1qi3A1 SER 418 H 0.08 0.31 0.22 -0.55 8.46 8.52 1qi3A1 SER 418 HA -0.67 0.22 0.24 -0.75 4.49 3.53 1qi3A1 SER 418 HB2 -0.31 0.00 0.14 -0.04 3.95 3.74 1qi3A1 SER 418 HB3 -0.32 0.04 0.08 -0.04 3.93 3.68