============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 35 0.900 145.350 47.425 -11.377 -99.200 -91.000 HIS 41 0.900 141.248 46.956 -9.749 -99.200 -91.000 PHE 45 1.000 132.847 40.092 0.015 -99.200 -91.000 TRP 56 1.040 125.020 53.581 -9.088 -99.200 -91.000 TRP6 56 1.020 126.011 53.185 -6.976 -99.200 -91.000 TRP 69 1.040 123.339 54.968 -21.269 -99.200 -91.000 TRP6 69 1.020 123.345 53.250 -19.654 -99.200 -91.000 PHE 81 1.000 120.547 44.555 -13.078 -99.200 -91.000 PHE 85 1.000 119.232 55.902 -5.457 -99.200 -91.000 TYR 87 0.840 109.272 51.955 -4.311 -99.200 -91.000 TYR 93 0.840 115.794 48.753 8.488 -99.200 -91.000 TYR 100 0.840 112.978 56.751 12.579 -99.200 -91.000 TYR 104 0.840 109.070 61.785 11.381 -99.200 -91.000 HIS 127 0.900 127.538 88.868 -7.159 -99.200 -91.000 HIS 145 0.900 114.235 82.131 7.424 -99.200 -91.000 TYR 160 0.840 126.647 59.788 5.382 -99.200 -91.000 TYR 161 0.840 119.629 59.123 -0.669 -99.200 -91.000 PHE 163 1.000 122.724 68.033 0.341 -99.200 -91.000 TYR 165 0.840 124.673 56.475 -1.444 -99.200 -91.000 PHE 167 1.000 127.868 66.699 -3.827 -99.200 -91.000 PHE 185 1.000 123.371 63.289 -10.855 -99.200 -91.000 PHE 188 1.000 126.782 64.455 -19.413 -99.200 -91.000 TYR 193 0.840 120.273 53.297 -16.437 -99.200 -91.000 PHE 194 1.000 125.611 48.220 -8.525 -99.200 -91.000 TYR 201 0.840 131.702 52.314 -14.620 -99.200 -91.000 TYR 206 0.840 141.724 46.280 -18.938 -99.200 -91.000 TYR 207 0.840 135.606 50.453 -26.972 -99.200 -91.000 TYR 212 0.840 145.522 54.753 -26.922 -99.200 -91.000 TYR 238 0.840 159.141 71.776 -13.854 -99.200 -91.000 TYR 253 0.840 161.164 55.319 -18.335 -99.200 -91.000 TYR 257 0.840 155.404 69.393 -24.901 -99.200 -91.000 PHE 274 1.000 155.317 67.624 -10.091 -99.200 -91.000 TRP 281 1.040 150.964 79.654 -10.451 -99.200 -91.000 TRP6 281 1.020 149.757 78.055 -11.698 -99.200 -91.000 TYR 287 0.840 149.327 70.537 -0.556 -99.200 -91.000 PHE 289 1.000 138.293 71.016 -6.037 -99.200 -91.000 TYR 294 0.840 130.967 56.157 -2.194 -99.200 -91.000 PHE 298 1.000 131.308 45.545 -2.225 -99.200 -91.000 PHE 301 1.000 125.825 39.453 6.531 -99.200 -91.000 PHE 305 1.000 121.035 39.835 8.193 -99.200 -91.000 TRP 306 1.040 119.080 41.328 2.836 -99.200 -91.000 TRP6 306 1.020 120.956 39.996 3.376 -99.200 -91.000 PHE 314 1.000 119.932 51.844 -3.850 -99.200 -91.000 PHE 315 1.000 119.294 47.743 4.135 -99.200 -91.000 TYR 317 0.840 121.744 52.006 12.659 -99.200 -91.000 TYR 324 0.840 128.886 53.454 14.143 -99.200 -91.000 TYR 325 0.840 130.031 50.833 10.362 -99.200 -91.000 TRP 328 1.040 123.249 49.690 6.138 -99.200 -91.000 TRP6 328 1.020 124.587 47.787 6.545 -99.200 -91.000 PHE 331 1.000 124.890 44.835 -3.815 -99.200 -91.000 TYR 335 0.840 126.784 41.836 -7.454 -99.200 -91.000 PHE 373 1.000 117.643 43.980 9.209 -99.200 -91.000 TRP 389 1.040 139.289 52.827 -3.058 -99.200 -91.000 TRP6 389 1.020 140.345 52.498 -5.123 -99.200 -91.000 TRP 390 1.040 143.448 58.955 3.929 -99.200 -91.000 TRP6 390 1.020 143.848 58.233 6.134 -99.200 -91.000 PHE 394 1.000 151.262 53.082 -6.179 -99.200 -91.000 TYR 395 0.840 144.610 54.357 -6.995 -99.200 -91.000 PHE 399 1.000 133.904 60.386 -4.690 -99.200 -91.000 TRP 402 1.040 134.456 74.069 -5.937 -99.200 -91.000 TRP6 402 1.020 134.497 74.246 -8.291 -99.200 -91.000 TYR 409 0.840 142.241 82.980 -11.459 -99.200 -91.000 TYR 411 0.840 137.804 72.447 -10.686 -99.200 -91.000 TYR 422 0.840 150.837 70.972 -21.274 -99.200 -91.000 PHE 423 1.000 149.904 69.353 -13.062 -99.200 -91.000 HIS 427 0.900 142.944 65.823 -10.266 -99.200 -91.000 HIS 431 0.900 131.242 73.238 -16.472 -99.200 -91.000 TYR 432 0.840 130.233 67.172 -17.112 -99.200 -91.000 TYR 435 0.840 129.802 62.682 -10.758 -99.200 -91.000 HIS 437 0.900 129.981 61.823 -15.742 -99.200 -91.000 TYR 440 0.840 135.706 59.707 -22.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b5qA1 PRO 5 HA 0.06 -0.09 0.23 -0.51 4.44 4.12 1b5qA1 PRO 5 HB2 0.21 -0.00 -0.18 -0.04 2.28 2.27 1b5qA1 PRO 5 HB3 0.18 0.03 0.03 -0.04 2.02 2.21 1b5qA1 PRO 5 HG2 -0.03 -0.05 -0.10 -0.04 2.03 1.81 1b5qA1 PRO 5 HG3 -0.01 0.03 -0.08 -0.04 2.03 1.93 1b5qA1 PRO 5 HD2 -0.02 -0.01 -0.00 -0.04 3.68 3.61 1b5qA1 PRO 5 HD3 0.01 0.05 -0.01 -0.04 3.65 3.66 1b5qA1 ARG 6 H 0.06 0.07 0.18 -0.55 8.46 8.22 1b5qA1 ARG 6 HA 0.02 0.44 0.92 -0.75 4.34 4.96 1b5qA1 ARG 6 HB2 0.02 0.00 0.12 -0.04 1.90 2.01 1b5qA1 ARG 6 HB3 0.03 -0.21 0.26 -0.04 1.80 1.83 1b5qA1 ARG 6 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 1b5qA1 ARG 6 HG3 0.02 0.16 0.01 -0.04 1.67 1.81 1b5qA1 ARG 6 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1b5qA1 ARG 6 HD3 0.02 -0.04 0.07 -0.04 3.22 3.23 1b5qA1 VAL 7 H 0.01 0.61 0.31 -0.55 8.24 8.62 1b5qA1 VAL 7 HA 0.08 0.21 0.97 -0.75 4.13 4.63 1b5qA1 VAL 7 HB -0.03 -0.02 -0.06 -0.04 2.12 1.97 1b5qA1 VAL 7 HG13 -0.04 -0.02 -0.40 -0.04 0.97 0.47 1b5qA1 VAL 7 HG23 -0.01 0.03 -0.36 -0.04 0.95 0.57 1b5qA1 ILE 8 H 0.02 0.58 0.30 -0.55 8.25 8.59 1b5qA1 ILE 8 HA -0.05 0.26 0.98 -0.75 4.18 4.61 1b5qA1 ILE 8 HB -0.02 -0.01 0.11 -0.04 1.89 1.93 1b5qA1 ILE 8 HG12 -0.07 0.04 -0.10 -0.04 1.49 1.32 1b5qA1 ILE 8 HG13 -0.00 -0.03 -0.24 -0.04 1.21 0.89 1b5qA1 ILE 8 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.56 1b5qA1 ILE 8 HD13 0.02 -0.00 -0.30 -0.04 0.88 0.56 1b5qA1 VAL 9 H -0.06 0.67 0.35 -0.55 8.24 8.65 1b5qA1 VAL 9 HA -0.04 0.21 0.96 -0.75 4.13 4.50 1b5qA1 VAL 9 HB -0.04 -0.07 0.10 -0.04 2.12 2.07 1b5qA1 VAL 9 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.76 1b5qA1 VAL 9 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.69 1b5qA1 VAL 10 H -0.04 0.77 0.34 -0.55 8.24 8.77 1b5qA1 VAL 10 HA -0.07 0.20 0.98 -0.75 4.13 4.48 1b5qA1 VAL 10 HB -0.02 -0.14 0.31 -0.04 2.12 2.22 1b5qA1 VAL 10 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 1b5qA1 VAL 10 HG23 -0.06 0.04 -0.10 -0.04 0.95 0.79 1b5qA1 GLY 11 H -0.08 0.74 0.26 -0.55 8.43 8.80 1b5qA1 GLY 11 HA2 -0.09 -0.10 0.46 -0.51 4.01 3.78 1b5qA1 GLY 11 HA3 -0.04 0.08 0.63 -0.51 4.01 4.16 1b5qA1 ALA 12 H -0.07 0.10 0.07 -0.55 8.40 7.96 1b5qA1 ALA 12 HA -0.02 0.25 0.73 -0.75 4.34 4.54 1b5qA1 ALA 12 HB3 -0.07 0.05 0.02 -0.04 1.41 1.36 1b5qA1 GLY 13 H 0.01 0.15 -0.27 -0.55 8.43 7.78 1b5qA1 GLY 13 HA2 0.05 0.05 0.44 -0.51 4.01 4.04 1b5qA1 GLY 13 HA3 0.07 0.04 0.24 -0.51 4.01 3.86 1b5qA1 MET 14 H 0.05 0.18 0.10 -0.55 8.47 8.26 1b5qA1 MET 14 HA 0.06 0.15 0.26 -0.75 4.52 4.24 1b5qA1 MET 14 HB2 0.04 0.06 0.12 -0.04 2.15 2.32 1b5qA1 MET 14 HB3 0.05 -0.08 0.14 -0.04 2.03 2.09 1b5qA1 MET 14 HG2 0.12 0.07 -0.03 -0.04 2.63 2.76 1b5qA1 MET 14 HG3 0.13 0.04 -0.66 -0.04 2.56 2.03 1b5qA1 MET 14 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1b5qA1 SER 15 H 0.05 0.02 -0.19 -0.55 8.46 7.80 1b5qA1 SER 15 HA 0.02 0.24 0.34 -0.75 4.49 4.34 1b5qA1 SER 15 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 1b5qA1 SER 15 HB3 0.03 -0.12 0.10 -0.04 3.93 3.90 1b5qA1 GLY 16 H 0.02 -0.04 -0.33 -0.55 8.43 7.53 1b5qA1 GLY 16 HA2 -0.01 0.12 0.33 -0.51 4.01 3.94 1b5qA1 GLY 16 HA3 -0.00 0.32 0.22 -0.51 4.01 4.04 1b5qA1 ILE 17 H 0.03 0.41 -0.26 -0.55 8.25 7.88 1b5qA1 ILE 17 HA 0.12 0.09 0.31 -0.75 4.18 3.95 1b5qA1 ILE 17 HB 0.06 0.01 -0.01 -0.04 1.89 1.90 1b5qA1 ILE 17 HG12 0.00 -0.09 -0.13 -0.04 1.49 1.23 1b5qA1 ILE 17 HG13 -0.04 -0.02 -0.11 -0.04 1.21 1.00 1b5qA1 ILE 17 HG23 0.14 0.04 -0.21 -0.04 0.93 0.85 1b5qA1 ILE 17 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.78 1b5qA1 SER 18 H 0.04 0.38 -0.32 -0.55 8.46 8.01 1b5qA1 SER 18 HA 0.01 0.06 0.35 -0.75 4.49 4.16 1b5qA1 SER 18 HB2 0.07 -0.04 0.13 -0.04 3.95 4.06 1b5qA1 SER 18 HB3 -0.04 -0.00 0.22 -0.04 3.93 4.06 1b5qA1 ALA 19 H -0.05 0.51 -0.24 -0.55 8.40 8.08 1b5qA1 ALA 19 HA -0.12 0.12 0.25 -0.75 4.34 3.83 1b5qA1 ALA 19 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.33 1b5qA1 ALA 20 H -0.06 0.63 -0.14 -0.55 8.40 8.28 1b5qA1 ALA 20 HA -0.13 0.04 0.33 -0.75 4.34 3.83 1b5qA1 ALA 20 HB3 0.06 0.00 0.03 -0.04 1.41 1.46 1b5qA1 LYS 21 H -0.30 0.49 -0.37 -0.55 8.42 7.69 1b5qA1 LYS 21 HA -1.35 0.05 0.30 -0.75 4.32 2.56 1b5qA1 LYS 21 HB2 -0.23 0.05 0.04 -0.04 1.87 1.68 1b5qA1 LYS 21 HB3 -0.18 0.09 0.11 -0.04 1.79 1.77 1b5qA1 LYS 21 HG2 -0.13 -0.02 -0.25 -0.04 1.46 1.01 1b5qA1 LYS 21 HG3 -0.15 0.03 -0.05 -0.04 1.46 1.24 1b5qA1 LYS 21 HD2 0.13 0.02 -0.06 -0.04 1.69 1.74 1b5qA1 LYS 21 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.59 1b5qA1 LYS 21 HE2 0.05 0.07 -0.04 -0.04 2.99 3.04 1b5qA1 LYS 21 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 1b5qA1 ARG 22 H -0.21 0.47 -0.26 -0.55 8.46 7.90 1b5qA1 ARG 22 HA -0.13 0.01 0.33 -0.75 4.34 3.80 1b5qA1 ARG 22 HB2 -0.14 -0.04 0.08 -0.04 1.90 1.76 1b5qA1 ARG 22 HB3 -0.14 0.12 0.10 -0.04 1.80 1.84 1b5qA1 ARG 22 HG2 -0.10 0.02 0.02 -0.04 1.67 1.57 1b5qA1 ARG 22 HG3 -0.11 0.01 -0.25 -0.04 1.67 1.29 1b5qA1 ARG 22 HD2 -0.09 0.00 0.08 -0.04 3.22 3.18 1b5qA1 ARG 22 HD3 -0.08 -0.05 0.01 -0.04 3.22 3.05 1b5qA1 LEU 23 H -0.19 0.47 -0.32 -0.55 8.37 7.78 1b5qA1 LEU 23 HA -0.13 0.02 0.43 -0.75 4.35 3.92 1b5qA1 LEU 23 HB2 -0.15 0.09 0.14 -0.04 1.64 1.67 1b5qA1 LEU 23 HB3 -0.12 0.18 -0.09 -0.04 1.64 1.57 1b5qA1 LEU 23 HG -0.13 0.01 -0.06 -0.04 1.64 1.41 1b5qA1 LEU 23 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 1b5qA1 LEU 23 HD23 -0.12 -0.01 -0.19 -0.04 0.89 0.52 1b5qA1 SER 24 H -0.24 0.58 -0.11 -0.55 8.46 8.15 1b5qA1 SER 24 HA -0.08 0.10 0.18 -0.75 4.49 3.94 1b5qA1 SER 24 HB2 -0.21 0.03 0.12 -0.04 3.95 3.84 1b5qA1 SER 24 HB3 -0.29 0.12 0.16 -0.04 3.93 3.88 1b5qA1 GLU 25 H -0.15 0.56 -0.27 -0.55 8.60 8.20 1b5qA1 GLU 25 HA -0.05 0.02 0.33 -0.75 4.29 3.83 1b5qA1 GLU 25 HB2 -0.08 0.14 0.07 -0.04 2.09 2.18 1b5qA1 GLU 25 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 1b5qA1 GLU 25 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1b5qA1 GLU 25 HG3 -0.13 0.38 0.11 -0.04 2.34 2.66 1b5qA1 ALA 26 H -0.09 0.35 -0.56 -0.55 8.40 7.56 1b5qA1 ALA 26 HA -0.05 0.04 0.61 -0.75 4.34 4.18 1b5qA1 ALA 26 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 1b5qA1 GLY 27 H -0.05 0.64 -0.51 -0.55 8.43 7.96 1b5qA1 GLY 27 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 1b5qA1 GLY 27 HA3 -0.03 0.10 0.64 -0.51 4.01 4.21 1b5qA1 ILE 28 H -0.06 0.62 -0.17 -0.55 8.25 8.09 1b5qA1 ILE 28 HA -0.03 0.09 0.70 -0.75 4.18 4.19 1b5qA1 ILE 28 HB -0.09 -0.06 0.02 -0.04 1.89 1.73 1b5qA1 ILE 28 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.36 1b5qA1 ILE 28 HG13 -0.06 0.04 -0.28 -0.04 1.21 0.86 1b5qA1 ILE 28 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.73 1b5qA1 ILE 28 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.63 1b5qA1 THR 29 H -0.01 0.26 0.07 -0.55 8.28 8.05 1b5qA1 THR 29 HA -0.01 0.20 0.86 -0.75 4.39 4.69 1b5qA1 THR 29 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 1b5qA1 THR 29 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.06 1b5qA1 ASP 30 H -0.01 0.16 -0.05 -0.55 8.40 7.96 1b5qA1 ASP 30 HA 0.01 0.12 0.75 -0.75 4.63 4.75 1b5qA1 ASP 30 HB2 0.01 -0.02 0.09 -0.04 2.71 2.76 1b5qA1 ASP 30 HB3 0.01 0.17 0.18 -0.04 2.70 3.01 1b5qA1 LEU 31 H 0.01 0.43 -0.05 -0.55 8.37 8.21 1b5qA1 LEU 31 HA -0.01 0.29 0.90 -0.75 4.35 4.78 1b5qA1 LEU 31 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.55 1b5qA1 LEU 31 HB3 0.00 -0.07 -0.08 -0.04 1.64 1.45 1b5qA1 LEU 31 HG -0.01 -0.17 -0.58 -0.04 1.64 0.85 1b5qA1 LEU 31 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.90 1b5qA1 LEU 31 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.62 1b5qA1 LEU 32 H -0.04 0.47 0.28 -0.55 8.37 8.54 1b5qA1 LEU 32 HA -0.05 0.26 0.84 -0.75 4.35 4.64 1b5qA1 LEU 32 HB2 -0.06 0.07 -0.06 -0.04 1.64 1.56 1b5qA1 LEU 32 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.51 1b5qA1 LEU 32 HG -0.26 -0.09 -0.34 -0.04 1.64 0.91 1b5qA1 LEU 32 HD13 -0.15 0.04 -0.07 -0.04 0.93 0.72 1b5qA1 LEU 32 HD23 -0.50 -0.02 -0.10 -0.04 0.89 0.23 1b5qA1 ILE 33 H -0.06 0.94 0.30 -0.55 8.25 8.89 1b5qA1 ILE 33 HA -0.07 0.17 0.95 -0.75 4.18 4.47 1b5qA1 ILE 33 HB -0.04 -0.03 0.15 -0.04 1.89 1.93 1b5qA1 ILE 33 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.35 1b5qA1 ILE 33 HG13 0.00 0.03 -0.16 -0.04 1.21 1.04 1b5qA1 ILE 33 HG23 -0.05 -0.02 -0.30 -0.04 0.93 0.52 1b5qA1 ILE 33 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.78 1b5qA1 LEU 34 H -0.11 0.64 0.29 -0.55 8.37 8.63 1b5qA1 LEU 34 HA -0.14 0.31 0.97 -0.75 4.35 4.73 1b5qA1 LEU 34 HB2 -0.14 -0.07 0.16 -0.04 1.64 1.55 1b5qA1 LEU 34 HB3 -0.15 0.02 -0.05 -0.04 1.64 1.43 1b5qA1 LEU 34 HG -0.28 0.02 -0.29 -0.04 1.64 1.05 1b5qA1 LEU 34 HD13 -0.31 -0.01 -0.18 -0.04 0.93 0.39 1b5qA1 LEU 34 HD23 -0.48 0.03 -0.14 -0.04 0.89 0.25 1b5qA1 GLU 35 H -0.12 0.79 0.29 -0.55 8.60 9.02 1b5qA1 GLU 35 HA -0.16 -0.08 0.97 -0.75 4.29 4.26 1b5qA1 GLU 35 HB2 -0.11 -0.11 -0.09 -0.04 2.09 1.74 1b5qA1 GLU 35 HB3 -0.11 0.16 0.00 -0.04 1.99 2.00 1b5qA1 GLU 35 HG2 -0.16 0.16 -0.09 -0.04 2.34 2.21 1b5qA1 GLU 35 HG3 -0.20 0.11 -0.21 -0.04 2.34 1.99 1b5qA1 ALA 36 H -0.31 0.04 0.21 -0.55 8.40 7.79 1b5qA1 ALA 36 HA -0.34 0.12 0.05 -0.75 4.34 3.41 1b5qA1 ALA 36 HB3 -1.19 -0.00 0.06 -0.04 1.41 0.24 1b5qA1 THR 37 H -0.37 -0.02 0.00 -0.55 8.28 7.34 1b5qA1 THR 37 HA -0.13 0.22 0.66 -0.75 4.39 4.39 1b5qA1 THR 37 HB -0.10 -0.00 0.18 -0.04 4.32 4.35 1b5qA1 THR 37 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 1b5qA1 ASP 38 H 0.05 0.16 0.12 -0.55 8.40 8.18 1b5qA1 ASP 38 HA -0.00 0.16 0.77 -0.75 4.63 4.80 1b5qA1 ASP 38 HB2 0.07 0.05 0.20 -0.04 2.71 2.99 1b5qA1 ASP 38 HB3 0.06 0.03 0.11 -0.04 2.70 2.86 1b5qA1 HIS 39 H -0.37 0.13 -0.33 -0.55 8.41 7.30 1b5qA1 HIS 39 HA 0.06 0.19 0.58 -0.75 4.63 4.71 1b5qA1 HIS 39 HB2 0.17 0.07 0.13 -0.04 3.26 3.59 1b5qA1 HIS 39 HB3 0.11 0.10 -0.17 -0.04 3.20 3.21 1b5qA1 HIS 39 HD2 0.03 0.31 -0.33 -0.04 6.97 6.94 1b5qA1 HIS 39 HE1 -0.11 0.00 -0.03 -0.04 7.75 7.57 1b5qA1 ILE 40 H 0.10 0.18 0.13 -0.55 8.25 8.11 1b5qA1 ILE 40 HA -0.08 0.06 0.83 -0.75 4.18 4.24 1b5qA1 ILE 40 HB -0.14 0.15 0.18 -0.04 1.89 2.04 1b5qA1 ILE 40 HG12 -0.47 -0.02 0.02 -0.04 1.49 0.98 1b5qA1 ILE 40 HG13 -0.65 -0.01 -0.36 -0.04 1.21 0.15 1b5qA1 ILE 40 HG23 -0.10 0.00 -0.07 -0.04 0.93 0.72 1b5qA1 ILE 40 HD13 -0.51 0.01 -0.12 -0.04 0.88 0.22 1b5qA1 GLY 41 H -0.02 0.75 0.32 -0.55 8.43 8.94 1b5qA1 GLY 41 HA2 0.04 -0.07 0.41 -0.51 4.01 3.87 1b5qA1 GLY 41 HA3 0.15 0.33 0.86 -0.51 4.01 4.84 1b5qA1 GLY 42 H 0.13 0.18 -0.26 -0.55 8.43 7.94 1b5qA1 GLY 42 HA2 0.36 0.09 0.28 -0.51 4.01 4.23 1b5qA1 GLY 42 HA3 0.25 -0.13 0.38 -0.51 4.01 4.00 1b5qA1 ARG 43 H 0.15 0.02 0.27 -0.55 8.46 8.34 1b5qA1 ARG 43 HA -0.13 0.18 0.52 -0.75 4.34 4.16 1b5qA1 ARG 43 HB2 -0.04 -0.09 0.21 -0.04 1.90 1.93 1b5qA1 ARG 43 HB3 -0.31 0.02 0.25 -0.04 1.80 1.72 1b5qA1 ARG 43 HG2 -0.81 0.08 0.11 -0.04 1.67 1.00 1b5qA1 ARG 43 HG3 0.10 -0.11 0.06 -0.04 1.67 1.68 1b5qA1 ARG 43 HD2 -0.08 0.16 0.17 -0.04 3.22 3.42 1b5qA1 ARG 43 HD3 -0.03 0.12 0.08 -0.04 3.22 3.34 1b5qA1 MET 44 H 0.11 0.59 -0.38 -0.55 8.47 8.24 1b5qA1 MET 44 HA 0.03 0.06 0.80 -0.75 4.52 4.66 1b5qA1 MET 44 HB2 0.04 0.05 0.20 -0.04 2.15 2.40 1b5qA1 MET 44 HB3 -0.07 -0.05 -0.06 -0.04 2.03 1.80 1b5qA1 MET 44 HG2 -0.25 0.02 -0.00 -0.04 2.63 2.36 1b5qA1 MET 44 HG3 -0.06 -0.08 -0.00 -0.04 2.56 2.37 1b5qA1 MET 44 HE3 -0.71 0.02 -0.13 -0.04 2.10 1.24 1b5qA1 HIS 45 H 0.24 0.17 0.04 -0.55 8.41 8.31 1b5qA1 HIS 45 HA 0.12 0.09 0.67 -0.75 4.63 4.76 1b5qA1 HIS 45 HB2 0.27 0.25 -0.53 -0.04 3.26 3.21 1b5qA1 HIS 45 HB3 0.30 -0.09 -0.05 -0.04 3.20 3.32 1b5qA1 HIS 45 HD2 -0.02 -0.07 -0.13 -0.04 6.97 6.70 1b5qA1 HIS 45 HE1 -0.52 -0.01 0.01 -0.04 7.75 7.18 1b5qA1 LYS 46 H -0.32 0.17 0.15 -0.55 8.42 7.87 1b5qA1 LYS 46 HA -0.09 0.15 0.93 -0.75 4.32 4.56 1b5qA1 LYS 46 HB2 -0.08 0.10 -0.07 -0.04 1.87 1.77 1b5qA1 LYS 46 HB3 -0.04 -0.20 -0.03 -0.04 1.79 1.49 1b5qA1 LYS 46 HG2 -0.18 -0.07 -0.03 -0.04 1.46 1.13 1b5qA1 LYS 46 HG3 -0.14 0.02 -0.45 -0.04 1.46 0.85 1b5qA1 LYS 46 HD2 -0.04 0.07 -0.22 -0.04 1.69 1.45 1b5qA1 LYS 46 HD3 -0.02 -0.04 -0.25 -0.04 1.68 1.32 1b5qA1 LYS 46 HE2 -0.07 -0.07 -0.08 -0.04 2.99 2.73 1b5qA1 LYS 46 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 1b5qA1 THR 47 H -0.15 0.70 0.39 -0.55 8.28 8.67 1b5qA1 THR 47 HA -0.15 0.12 0.70 -0.75 4.39 4.31 1b5qA1 THR 47 HB -0.12 0.02 -0.33 -0.04 4.32 3.85 1b5qA1 THR 47 HG23 -0.10 0.01 -0.24 -0.04 1.22 0.85 1b5qA1 ASN 48 H -0.06 0.14 0.14 -0.55 8.53 8.20 1b5qA1 ASN 48 HA -0.08 0.22 0.63 -0.75 4.76 4.78 1b5qA1 ASN 48 HB2 -0.05 0.01 0.03 -0.04 2.88 2.83 1b5qA1 ASN 48 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.81 1b5qA1 ASN 48 HD21 -0.06 -0.07 -0.39 -0.04 7.03 6.46 1b5qA1 ASN 48 HD22 -0.06 0.01 -0.30 -0.04 7.74 7.35 1b5qA1 PHE 49 H -0.05 1.27 0.39 -0.55 8.34 9.39 1b5qA1 PHE 49 HA -0.11 0.15 0.91 -0.75 4.62 4.82 1b5qA1 PHE 49 HB2 -0.24 -0.01 -0.22 -0.04 3.15 2.63 1b5qA1 PHE 49 HB3 -0.32 0.04 -0.01 -0.04 3.06 2.73 1b5qA1 PHE 49 HD2 -0.10 0.03 -0.19 -0.04 7.28 6.98 1b5qA1 PHE 49 HE2 0.05 0.02 -0.50 -0.04 7.38 6.90 1b5qA1 PHE 49 HZ 0.01 0.09 -0.52 -0.04 7.32 6.87 1b5qA1 ALA 50 H -0.48 0.15 0.04 -0.55 8.40 7.56 1b5qA1 ALA 50 HA -0.34 0.04 0.29 -0.75 4.34 3.57 1b5qA1 ALA 50 HB3 -0.45 0.09 -0.03 -0.04 1.41 0.98 1b5qA1 GLY 51 H -0.14 0.01 -0.23 -0.55 8.43 7.53 1b5qA1 GLY 51 HA2 -0.07 -0.04 0.18 -0.51 4.01 3.57 1b5qA1 GLY 51 HA3 -0.07 0.09 0.28 -0.51 4.01 3.79 1b5qA1 ILE 52 H -0.11 0.27 -0.40 -0.55 8.25 7.46 1b5qA1 ILE 52 HA -0.08 0.13 0.70 -0.75 4.18 4.17 1b5qA1 ILE 52 HB -0.16 -0.03 0.06 -0.04 1.89 1.72 1b5qA1 ILE 52 HG12 -0.20 0.35 -0.01 -0.04 1.49 1.60 1b5qA1 ILE 52 HG13 -0.40 -0.08 -0.76 -0.04 1.21 -0.06 1b5qA1 ILE 52 HG23 -0.09 0.12 -0.29 -0.04 0.93 0.63 1b5qA1 ILE 52 HD13 -0.65 -0.02 -0.14 -0.04 0.88 0.03 1b5qA1 ASN 53 H -0.09 0.16 0.10 -0.55 8.53 8.16 1b5qA1 ASN 53 HA -0.12 0.32 0.84 -0.75 4.76 5.05 1b5qA1 ASN 53 HB2 -0.04 -0.04 0.13 -0.04 2.88 2.89 1b5qA1 ASN 53 HB3 -0.07 -0.05 -0.12 -0.04 2.79 2.51 1b5qA1 ASN 53 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 1b5qA1 ASN 53 HD22 -0.03 0.27 0.11 -0.04 7.74 8.05 1b5qA1 VAL 54 H -0.23 0.68 0.40 -0.55 8.24 8.54 1b5qA1 VAL 54 HA -0.21 0.19 0.84 -0.75 4.13 4.20 1b5qA1 VAL 54 HB -0.88 0.02 0.00 -0.04 2.12 1.22 1b5qA1 VAL 54 HG13 -0.64 0.02 -0.26 -0.04 0.97 0.05 1b5qA1 VAL 54 HG23 -0.77 0.01 -0.15 -0.04 0.95 -0.00 1b5qA1 GLU 55 H 0.01 0.20 0.13 -0.55 8.60 8.39 1b5qA1 GLU 55 HA 0.04 0.02 0.75 -0.75 4.29 4.35 1b5qA1 GLU 55 HB2 0.10 0.03 0.08 -0.04 2.09 2.26 1b5qA1 GLU 55 HB3 0.14 0.11 -0.12 -0.04 1.99 2.07 1b5qA1 GLU 55 HG2 -0.00 0.01 0.08 -0.04 2.34 2.38 1b5qA1 GLU 55 HG3 -0.05 0.07 0.16 -0.04 2.34 2.48 1b5qA1 LEU 56 H 0.15 0.54 0.37 -0.55 8.37 8.89 1b5qA1 LEU 56 HA 0.36 0.11 0.57 -0.75 4.35 4.63 1b5qA1 LEU 56 HB2 0.38 0.11 0.10 -0.04 1.64 2.19 1b5qA1 LEU 56 HB3 0.39 -0.08 -0.01 -0.04 1.64 1.90 1b5qA1 LEU 56 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 1b5qA1 LEU 56 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1b5qA1 LEU 56 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 1b5qA1 GLY 57 H 0.33 0.02 -0.01 -0.55 8.43 8.22 1b5qA1 GLY 57 HA2 0.04 0.15 0.81 -0.51 4.01 4.50 1b5qA1 GLY 57 HA3 0.07 0.20 0.52 -0.51 4.01 4.28 1b5qA1 ALA 58 H -0.00 0.38 0.34 -0.55 8.40 8.57 1b5qA1 ALA 58 HA 0.12 0.06 0.51 -0.75 4.34 4.28 1b5qA1 ALA 58 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1b5qA1 ASN 59 H 0.33 -0.04 0.30 -0.55 8.53 8.57 1b5qA1 ASN 59 HA -0.05 0.14 0.93 -0.75 4.76 5.03 1b5qA1 ASN 59 HB2 0.00 0.16 -0.07 -0.04 2.88 2.93 1b5qA1 ASN 59 HB3 -0.82 -0.02 -0.06 -0.04 2.79 1.85 1b5qA1 ASN 59 HD21 -0.96 0.14 0.16 -0.04 7.03 6.32 1b5qA1 ASN 59 HD22 -1.09 -0.20 0.37 -0.04 7.74 6.78 1b5qA1 TRP 60 H 0.52 -0.00 0.23 -0.55 7.97 8.18 1b5qA1 TRP 60 HA -0.01 0.34 1.32 -0.75 4.62 5.52 1b5qA1 TRP 60 HB2 0.14 -0.04 -0.01 -0.04 3.23 3.28 1b5qA1 TRP 60 HB3 0.16 0.03 -0.32 -0.04 3.23 3.06 1b5qA1 TRP 60 HD1 0.26 -0.11 -0.53 -0.04 7.22 6.79 1b5qA1 TRP 60 HE1 0.47 -0.01 -0.13 -0.04 10.20 10.49 1b5qA1 TRP 60 HE3 0.11 -0.14 -0.00 -0.04 7.59 7.52 1b5qA1 TRP 60 HZ2 0.78 0.01 -0.10 -0.04 7.44 8.09 1b5qA1 TRP 60 HZ3 0.32 0.06 -0.06 -0.04 7.13 7.41 1b5qA1 TRP 60 HH2 0.59 0.05 -0.09 -0.04 7.19 7.70 1b5qA1 VAL 61 H 0.26 0.65 0.28 -0.55 8.24 8.88 1b5qA1 VAL 61 HA 0.34 0.03 0.78 -0.75 4.13 4.52 1b5qA1 VAL 61 HB 0.17 -0.01 0.15 -0.04 2.12 2.38 1b5qA1 VAL 61 HG13 0.15 0.00 -0.19 -0.04 0.97 0.89 1b5qA1 VAL 61 HG23 0.22 0.01 -0.07 -0.04 0.95 1.07 1b5qA1 GLU 62 H 0.24 0.10 0.09 -0.55 8.60 8.48 1b5qA1 GLU 62 HA 0.16 0.17 1.09 -0.75 4.29 4.96 1b5qA1 GLU 62 HB2 0.05 -0.07 0.08 -0.04 2.09 2.10 1b5qA1 GLU 62 HB3 0.08 0.10 -0.07 -0.04 1.99 2.05 1b5qA1 GLU 62 HG2 0.20 -0.02 -0.27 -0.04 2.34 2.21 1b5qA1 GLU 62 HG3 0.31 -0.02 -0.12 -0.04 2.34 2.46 1b5qA1 GLY 63 H 0.11 0.47 0.15 -0.55 8.43 8.61 1b5qA1 GLY 63 HA2 0.04 0.49 0.32 -0.51 4.01 4.35 1b5qA1 GLY 63 HA3 -0.21 0.07 0.73 -0.51 4.01 4.09 1b5qA1 VAL 64 H 0.01 0.35 -0.03 -0.55 8.24 8.01 1b5qA1 VAL 64 HA -0.28 0.12 0.74 -0.75 4.13 3.96 1b5qA1 VAL 64 HB -0.17 -0.05 -0.20 -0.04 2.12 1.65 1b5qA1 VAL 64 HG13 -1.13 0.01 -0.07 -0.04 0.97 -0.26 1b5qA1 VAL 64 HG23 -0.78 -0.01 -0.36 -0.04 0.95 -0.24 1b5qA1 ASN 65 H -0.13 0.15 0.18 -0.55 8.53 8.17 1b5qA1 ASN 65 HA -0.00 0.05 0.39 -0.75 4.76 4.44 1b5qA1 ASN 65 HB2 0.03 0.20 0.10 -0.04 2.88 3.17 1b5qA1 ASN 65 HB3 0.03 0.01 0.21 -0.04 2.79 3.00 1b5qA1 ASN 65 HD21 0.26 -0.00 -0.11 -0.04 7.03 7.13 1b5qA1 ASN 65 HD22 0.13 -0.02 -0.11 -0.04 7.74 7.70 1b5qA1 GLY 66 H 0.02 0.64 0.12 -0.55 8.43 8.66 1b5qA1 GLY 66 HA2 0.03 0.07 0.73 -0.51 4.01 4.33 1b5qA1 GLY 66 HA3 0.04 -0.05 -0.27 -0.51 4.01 3.22 1b5qA1 GLY 67 H 0.02 0.16 0.01 -0.55 8.43 8.07 1b5qA1 GLY 67 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 1b5qA1 GLY 67 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1b5qA1 LYS 68 H 0.09 0.43 -0.03 -0.55 8.42 8.36 1b5qA1 LYS 68 HA 0.09 0.17 0.98 -0.75 4.32 4.81 1b5qA1 LYS 68 HB2 0.12 0.08 -0.17 -0.04 1.87 1.86 1b5qA1 LYS 68 HB3 0.29 -0.03 -0.10 -0.04 1.79 1.90 1b5qA1 LYS 68 HG2 0.07 0.02 -0.03 -0.04 1.46 1.48 1b5qA1 LYS 68 HG3 0.02 -0.00 -0.24 -0.04 1.46 1.19 1b5qA1 LYS 68 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.42 1b5qA1 LYS 68 HD3 0.10 -0.02 -0.07 -0.04 1.68 1.64 1b5qA1 LYS 68 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1b5qA1 LYS 68 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.89 1b5qA1 MET 69 H 0.11 0.15 0.10 -0.55 8.47 8.28 1b5qA1 MET 69 HA 0.03 0.12 0.71 -0.75 4.52 4.63 1b5qA1 MET 69 HB2 0.05 0.06 0.03 -0.04 2.15 2.24 1b5qA1 MET 69 HB3 0.03 -0.00 0.09 -0.04 2.03 2.10 1b5qA1 MET 69 HG2 0.02 -0.00 -0.10 -0.04 2.63 2.50 1b5qA1 MET 69 HG3 -0.03 0.01 -0.58 -0.04 2.56 1.91 1b5qA1 MET 69 HE3 0.09 0.02 -0.04 -0.04 2.10 2.14 1b5qA1 ASN 70 H -0.25 0.19 0.22 -0.55 8.53 8.15 1b5qA1 ASN 70 HA -1.67 0.11 0.45 -0.75 4.76 2.91 1b5qA1 ASN 70 HB2 -0.75 0.36 0.22 -0.04 2.88 2.67 1b5qA1 ASN 70 HB3 -0.31 -0.16 0.23 -0.04 2.79 2.51 1b5qA1 ASN 70 HD21 -0.66 -0.21 0.07 -0.04 7.03 6.19 1b5qA1 ASN 70 HD22 -0.63 0.47 0.06 -0.04 7.74 7.59 1b5qA1 PRO 71 HA -0.10 0.13 0.25 -0.51 4.44 4.20 1b5qA1 PRO 71 HB2 -0.19 0.01 -0.04 -0.04 2.28 2.02 1b5qA1 PRO 71 HB3 0.05 0.11 0.12 -0.04 2.02 2.26 1b5qA1 PRO 71 HG2 -0.11 -0.12 0.05 -0.04 2.03 1.81 1b5qA1 PRO 71 HG3 0.09 0.08 0.08 -0.04 2.03 2.23 1b5qA1 PRO 71 HD2 -0.82 0.01 0.24 -0.04 3.68 3.07 1b5qA1 PRO 71 HD3 -0.32 0.30 0.28 -0.04 3.65 3.87 1b5qA1 ILE 72 H -0.20 0.05 -0.39 -0.55 8.25 7.16 1b5qA1 ILE 72 HA -0.18 0.19 0.73 -0.75 4.18 4.17 1b5qA1 ILE 72 HB 0.04 0.02 -0.04 -0.04 1.89 1.86 1b5qA1 ILE 72 HG12 -0.10 -0.02 -0.03 -0.04 1.49 1.30 1b5qA1 ILE 72 HG13 0.09 -0.13 -0.09 -0.04 1.21 1.03 1b5qA1 ILE 72 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.98 1b5qA1 ILE 72 HD13 -0.20 0.04 -0.11 -0.04 0.88 0.57 1b5qA1 TRP 73 H 0.05 0.49 -0.15 -0.55 7.97 7.82 1b5qA1 TRP 73 HA -0.13 -0.00 0.41 -0.75 4.62 4.14 1b5qA1 TRP 73 HB2 -0.18 -0.02 0.10 -0.04 3.23 3.08 1b5qA1 TRP 73 HB3 -0.18 0.18 0.17 -0.04 3.23 3.36 1b5qA1 TRP 73 HD1 -0.14 0.05 -0.04 -0.04 7.22 7.05 1b5qA1 TRP 73 HE1 -0.20 0.05 -0.07 -0.04 10.20 9.94 1b5qA1 TRP 73 HE3 -0.15 -0.05 -0.03 -0.04 7.59 7.32 1b5qA1 TRP 73 HZ2 -0.56 0.05 -0.08 -0.04 7.44 6.80 1b5qA1 TRP 73 HZ3 -0.16 0.00 -0.14 -0.04 7.13 6.80 1b5qA1 TRP 73 HH2 -0.48 0.04 -0.16 -0.04 7.19 6.56 1b5qA1 PRO 74 HA -0.38 0.06 0.27 -0.51 4.44 3.88 1b5qA1 PRO 74 HB2 -0.12 0.08 -0.06 -0.04 2.28 2.14 1b5qA1 PRO 74 HB3 -0.12 0.06 0.02 -0.04 2.02 1.94 1b5qA1 PRO 74 HG2 -0.05 0.09 -0.05 -0.04 2.03 1.99 1b5qA1 PRO 74 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 1b5qA1 PRO 74 HD2 -0.06 0.14 -0.31 -0.04 3.68 3.40 1b5qA1 PRO 74 HD3 0.10 0.18 0.12 -0.04 3.65 4.00 1b5qA1 ILE 75 H -0.17 0.26 -0.47 -0.55 8.25 7.32 1b5qA1 ILE 75 HA -0.26 0.05 0.40 -0.75 4.18 3.62 1b5qA1 ILE 75 HB -0.13 0.09 0.07 -0.04 1.89 1.88 1b5qA1 ILE 75 HG12 -0.13 0.02 0.01 -0.04 1.49 1.35 1b5qA1 ILE 75 HG13 -0.14 0.04 0.06 -0.04 1.21 1.12 1b5qA1 ILE 75 HG23 -0.29 -0.00 -0.09 -0.04 0.93 0.50 1b5qA1 ILE 75 HD13 -0.12 -0.01 0.02 -0.04 0.88 0.72 1b5qA1 VAL 76 H -0.20 0.46 -0.16 -0.55 8.24 7.79 1b5qA1 VAL 76 HA -0.16 0.03 0.49 -0.75 4.13 3.74 1b5qA1 VAL 76 HB -0.16 0.07 0.17 -0.04 2.12 2.16 1b5qA1 VAL 76 HG13 -0.16 -0.01 -0.27 -0.04 0.97 0.50 1b5qA1 VAL 76 HG23 0.08 -0.00 -0.02 -0.04 0.95 0.96 1b5qA1 ASN 77 H -0.85 0.97 0.10 -0.55 8.53 8.20 1b5qA1 ASN 77 HA -0.57 0.20 0.69 -0.75 4.76 4.33 1b5qA1 ASN 77 HB2 -2.90 -0.08 0.01 -0.04 2.88 -0.13 1b5qA1 ASN 77 HB3 -1.43 -0.01 -0.10 -0.04 2.79 1.21 1b5qA1 ASN 77 HD21 -0.12 0.00 -0.03 -0.04 7.03 6.84 1b5qA1 ASN 77 HD22 -0.41 -0.02 -0.10 -0.04 7.74 7.18 1b5qA1 SER 78 H -0.40 0.38 -0.16 -0.55 8.46 7.75 1b5qA1 SER 78 HA -0.22 0.23 0.95 -0.75 4.49 4.69 1b5qA1 SER 78 HB2 -0.20 0.03 0.12 -0.04 3.95 3.85 1b5qA1 SER 78 HB3 -0.16 0.01 0.02 -0.04 3.93 3.76 1b5qA1 THR 79 H -0.25 0.51 0.24 -0.55 8.28 8.23 1b5qA1 THR 79 HA -0.15 0.09 0.42 -0.75 4.39 3.99 1b5qA1 THR 79 HB -0.38 0.03 0.24 -0.04 4.32 4.17 1b5qA1 THR 79 HG23 -0.47 0.00 -0.10 -0.04 1.22 0.61 1b5qA1 LEU 80 H -0.25 0.46 -0.00 -0.55 8.37 8.04 1b5qA1 LEU 80 HA -0.13 0.25 0.91 -0.75 4.35 4.62 1b5qA1 LEU 80 HB2 -0.15 0.01 -0.06 -0.04 1.64 1.39 1b5qA1 LEU 80 HB3 -0.09 -0.06 -0.08 -0.04 1.64 1.37 1b5qA1 LEU 80 HG -0.35 0.02 -0.08 -0.04 1.64 1.19 1b5qA1 LEU 80 HD13 -0.04 -0.04 -0.24 -0.04 0.93 0.57 1b5qA1 LEU 80 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 1b5qA1 LYS 81 H -0.21 -0.07 -0.57 -0.55 8.42 7.02 1b5qA1 LYS 81 HA -0.20 0.08 0.18 -0.75 4.32 3.62 1b5qA1 LYS 81 HB2 -0.10 0.10 -0.40 -0.04 1.87 1.44 1b5qA1 LYS 81 HB3 -0.11 -0.07 0.03 -0.04 1.79 1.60 1b5qA1 LYS 81 HG2 -0.16 0.13 -0.17 -0.04 1.46 1.22 1b5qA1 LYS 81 HG3 -0.13 0.14 -0.43 -0.04 1.46 1.00 1b5qA1 LYS 81 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.44 1b5qA1 LYS 81 HD3 -0.09 -0.06 -0.04 -0.04 1.68 1.45 1b5qA1 LYS 81 HE2 -0.10 -0.03 0.03 -0.04 2.99 2.85 1b5qA1 LYS 81 HE3 -0.09 0.18 -0.01 -0.04 2.99 3.02 1b5qA1 LEU 82 H -0.16 0.47 0.01 -0.55 8.37 8.14 1b5qA1 LEU 82 HA -0.06 0.05 0.59 -0.75 4.35 4.18 1b5qA1 LEU 82 HB2 -0.10 -0.04 -0.04 -0.04 1.64 1.41 1b5qA1 LEU 82 HB3 -0.05 -0.09 -0.12 -0.04 1.64 1.35 1b5qA1 LEU 82 HG -0.08 0.05 -0.16 -0.04 1.64 1.41 1b5qA1 LEU 82 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.74 1b5qA1 LEU 82 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1b5qA1 ARG 83 H -0.03 0.01 0.09 -0.55 8.46 7.98 1b5qA1 ARG 83 HA -0.12 0.08 0.36 -0.75 4.34 3.90 1b5qA1 ARG 83 HB2 -0.02 0.02 0.15 -0.04 1.90 2.01 1b5qA1 ARG 83 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 1b5qA1 ARG 83 HG2 0.04 -0.02 -0.13 -0.04 1.67 1.52 1b5qA1 ARG 83 HG3 -0.11 -0.02 0.05 -0.04 1.67 1.54 1b5qA1 ARG 83 HD2 0.05 -0.06 0.10 -0.04 3.22 3.27 1b5qA1 ARG 83 HD3 0.11 0.13 0.19 -0.04 3.22 3.61 1b5qA1 ASN 84 H -0.29 0.26 0.22 -0.55 8.53 8.17 1b5qA1 ASN 84 HA 0.04 0.18 0.77 -0.75 4.76 5.00 1b5qA1 ASN 84 HB2 0.25 -0.07 -0.26 -0.04 2.88 2.77 1b5qA1 ASN 84 HB3 0.04 0.04 -0.48 -0.04 2.79 2.35 1b5qA1 ASN 84 HD21 -0.17 -0.05 -0.11 -0.04 7.03 6.66 1b5qA1 ASN 84 HD22 -0.11 0.41 -0.17 -0.04 7.74 7.83 1b5qA1 PHE 85 H 0.36 0.49 0.24 -0.55 8.34 8.88 1b5qA1 PHE 85 HA 0.17 0.16 0.90 -0.75 4.62 5.10 1b5qA1 PHE 85 HB2 0.05 -0.06 0.04 -0.04 3.15 3.14 1b5qA1 PHE 85 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1b5qA1 PHE 85 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 1b5qA1 PHE 85 HE2 0.00 0.05 -0.07 -0.04 7.38 7.32 1b5qA1 PHE 85 HZ -0.00 0.11 -0.06 -0.04 7.32 7.32 1b5qA1 ARG 86 H 0.06 0.16 0.16 -0.55 8.46 8.28 1b5qA1 ARG 86 HA -0.76 0.16 0.61 -0.75 4.34 3.59 1b5qA1 ARG 86 HB2 -0.51 -0.00 0.12 -0.04 1.90 1.47 1b5qA1 ARG 86 HB3 -0.12 -0.04 0.12 -0.04 1.80 1.72 1b5qA1 ARG 86 HG2 -0.21 0.13 -0.04 -0.04 1.67 1.52 1b5qA1 ARG 86 HG3 -0.65 -0.04 0.04 -0.04 1.67 0.98 1b5qA1 ARG 86 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1b5qA1 ARG 86 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 1b5qA1 SER 87 H 0.05 0.48 0.38 -0.55 8.46 8.83 1b5qA1 SER 87 HA 0.12 0.08 0.71 -0.75 4.49 4.65 1b5qA1 SER 87 HB2 0.21 -0.00 0.15 -0.04 3.95 4.27 1b5qA1 SER 87 HB3 -0.36 0.01 -0.09 -0.04 3.93 3.45 1b5qA1 ASP 88 H 0.01 0.19 0.16 -0.55 8.40 8.21 1b5qA1 ASP 88 HA -0.04 0.22 0.99 -0.75 4.63 5.05 1b5qA1 ASP 88 HB2 0.05 0.11 0.00 -0.04 2.71 2.83 1b5qA1 ASP 88 HB3 0.09 -0.03 0.20 -0.04 2.70 2.91 1b5qA1 PHE 89 H 0.09 0.26 0.12 -0.55 8.34 8.26 1b5qA1 PHE 89 HA 0.10 0.19 0.71 -0.75 4.62 4.88 1b5qA1 PHE 89 HB2 -0.02 0.05 0.05 -0.04 3.15 3.18 1b5qA1 PHE 89 HB3 -0.05 0.02 0.13 -0.04 3.06 3.12 1b5qA1 PHE 89 HD2 -0.22 0.03 -0.04 -0.04 7.28 7.00 1b5qA1 PHE 89 HE2 -0.74 0.03 -0.08 -0.04 7.38 6.54 1b5qA1 PHE 89 HZ -0.36 0.00 -0.10 -0.04 7.32 6.83 1b5qA1 ASP 90 H 0.12 0.07 -0.25 -0.55 8.40 7.79 1b5qA1 ASP 90 HA -0.04 0.14 0.35 -0.75 4.63 4.32 1b5qA1 ASP 90 HB2 -0.22 -0.01 0.01 -0.04 2.71 2.45 1b5qA1 ASP 90 HB3 -0.36 0.05 0.06 -0.04 2.70 2.41 1b5qA1 TYR 91 H 0.30 0.13 -0.36 -0.55 8.29 7.82 1b5qA1 TYR 91 HA 0.03 0.21 0.92 -0.75 4.56 4.97 1b5qA1 TYR 91 HB2 0.07 0.11 0.12 -0.04 3.06 3.33 1b5qA1 TYR 91 HB3 0.04 0.07 0.18 -0.04 2.98 3.24 1b5qA1 TYR 91 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1b5qA1 TYR 91 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1b5qA1 LEU 92 H 0.07 0.35 -0.27 -0.55 8.37 7.97 1b5qA1 LEU 92 HA 0.13 0.22 0.38 -0.75 4.35 4.32 1b5qA1 LEU 92 HB2 -0.10 0.03 0.06 -0.04 1.64 1.59 1b5qA1 LEU 92 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 1b5qA1 LEU 92 HG 0.09 -0.05 0.03 -0.04 1.64 1.67 1b5qA1 LEU 92 HD13 -0.66 0.01 -0.02 -0.04 0.93 0.22 1b5qA1 LEU 92 HD23 0.08 0.04 -0.14 -0.04 0.89 0.82 1b5qA1 ALA 93 H -0.01 0.15 -0.31 -0.55 8.40 7.69 1b5qA1 ALA 93 HA -0.01 0.02 0.23 -0.75 4.34 3.83 1b5qA1 ALA 93 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1b5qA1 GLN 94 H 0.09 0.52 -0.54 -0.55 8.47 7.99 1b5qA1 GLN 94 HA 0.04 0.07 0.78 -0.75 4.36 4.49 1b5qA1 GLN 94 HB2 0.12 0.19 0.04 -0.04 2.15 2.47 1b5qA1 GLN 94 HB3 0.06 -0.02 0.15 -0.04 2.02 2.17 1b5qA1 GLN 94 HG2 0.06 -0.06 0.02 -0.04 2.40 2.38 1b5qA1 GLN 94 HG3 0.09 -0.11 -0.05 -0.04 2.39 2.28 1b5qA1 GLN 94 HE21 0.19 -0.01 -0.01 -0.04 6.97 7.10 1b5qA1 GLN 94 HE22 0.09 -0.05 -0.02 -0.04 7.69 7.68 1b5qA1 ASN 95 H 0.08 0.68 -0.28 -0.55 8.53 8.46 1b5qA1 ASN 95 HA -0.00 0.21 0.99 -0.75 4.76 5.20 1b5qA1 ASN 95 HB2 0.21 0.02 0.21 -0.04 2.88 3.28 1b5qA1 ASN 95 HB3 0.37 -0.09 0.33 -0.04 2.79 3.35 1b5qA1 ASN 95 HD21 0.12 -0.07 -0.18 -0.04 7.03 6.87 1b5qA1 ASN 95 HD22 0.17 0.23 -0.05 -0.04 7.74 8.05 1b5qA1 VAL 96 H 0.03 0.19 -0.09 -0.55 8.24 7.83 1b5qA1 VAL 96 HA 0.23 0.19 1.02 -0.75 4.13 4.82 1b5qA1 VAL 96 HB 0.11 -0.06 0.12 -0.04 2.12 2.24 1b5qA1 VAL 96 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1b5qA1 VAL 96 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1b5qA1 TYR 97 H 0.47 0.80 0.32 -0.55 8.29 9.34 1b5qA1 TYR 97 HA 0.05 0.14 0.73 -0.75 4.56 4.72 1b5qA1 TYR 97 HB2 0.21 0.01 0.22 -0.04 3.06 3.46 1b5qA1 TYR 97 HB3 0.07 0.12 -0.02 -0.04 2.98 3.11 1b5qA1 TYR 97 HD2 -0.04 0.15 0.01 -0.04 7.15 7.22 1b5qA1 TYR 97 HE2 -0.17 0.03 -0.03 -0.04 6.85 6.64 1b5qA1 LYS 98 H -0.07 0.91 0.28 -0.55 8.42 8.98 1b5qA1 LYS 98 HA 0.00 -0.02 0.44 -0.75 4.32 4.00 1b5qA1 LYS 98 HB2 -0.16 0.09 -0.06 -0.04 1.87 1.70 1b5qA1 LYS 98 HB3 -0.24 -0.13 0.04 -0.04 1.79 1.41 1b5qA1 LYS 98 HG2 -1.67 -0.12 -0.09 -0.04 1.46 -0.46 1b5qA1 LYS 98 HG3 -0.55 0.09 -0.22 -0.04 1.46 0.74 1b5qA1 LYS 98 HD2 -0.28 0.26 -0.17 -0.04 1.69 1.45 1b5qA1 LYS 98 HD3 -0.33 -0.06 -0.06 -0.04 1.68 1.19 1b5qA1 LYS 98 HE2 -0.62 -0.10 -0.04 -0.04 2.99 2.19 1b5qA1 LYS 98 HE3 -0.49 -0.01 -0.20 -0.04 2.99 2.25 1b5qA1 GLU 99 H -0.02 0.11 0.15 -0.55 8.60 8.30 1b5qA1 GLU 99 HA -0.16 0.07 0.14 -0.75 4.29 3.59 1b5qA1 GLU 99 HB2 -0.05 0.09 0.18 -0.04 2.09 2.27 1b5qA1 GLU 99 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1b5qA1 GLU 99 HG2 0.11 0.10 -0.08 -0.04 2.34 2.43 1b5qA1 GLU 99 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1b5qA1 ASP 100 H -0.00 -0.08 -0.30 -0.55 8.40 7.47 1b5qA1 ASP 100 HA 0.07 0.37 1.10 -0.75 4.63 5.42 1b5qA1 ASP 100 HB2 0.00 -0.07 0.06 -0.04 2.71 2.65 1b5qA1 ASP 100 HB3 0.01 0.05 0.19 -0.04 2.70 2.91 1b5qA1 GLY 101 H 0.02 0.10 -0.26 -0.55 8.43 7.75 1b5qA1 GLY 101 HA2 -0.00 0.25 0.43 -0.51 4.01 4.18 1b5qA1 GLY 101 HA3 -0.02 0.16 0.98 -0.51 4.01 4.62 1b5qA1 GLY 102 H -0.00 0.34 0.22 -0.55 8.43 8.44 1b5qA1 GLY 102 HA2 -0.07 0.04 0.45 -0.51 4.01 3.92 1b5qA1 GLY 102 HA3 -0.09 0.13 0.73 -0.51 4.01 4.27 1b5qA1 VAL 103 H -0.20 0.11 0.21 -0.55 8.24 7.81 1b5qA1 VAL 103 HA -0.29 0.19 1.07 -0.75 4.13 4.34 1b5qA1 VAL 103 HB -0.18 0.04 0.02 -0.04 2.12 1.96 1b5qA1 VAL 103 HG13 -0.87 0.01 -0.13 -0.04 0.97 -0.06 1b5qA1 VAL 103 HG23 -0.12 -0.01 -0.01 -0.04 0.95 0.76 1b5qA1 TYR 104 H 0.15 0.52 0.27 -0.55 8.29 8.68 1b5qA1 TYR 104 HA -0.04 0.06 0.50 -0.75 4.56 4.33 1b5qA1 TYR 104 HB2 0.03 0.06 0.07 -0.04 3.06 3.17 1b5qA1 TYR 104 HB3 0.10 -0.04 -0.04 -0.04 2.98 2.97 1b5qA1 TYR 104 HD2 -0.02 0.11 -0.09 -0.04 7.15 7.10 1b5qA1 TYR 104 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.71 1b5qA1 ASP 105 H 0.13 0.09 0.18 -0.55 8.40 8.26 1b5qA1 ASP 105 HA 0.05 0.09 0.41 -0.75 4.63 4.43 1b5qA1 ASP 105 HB2 0.04 0.13 0.19 -0.04 2.71 3.03 1b5qA1 ASP 105 HB3 0.14 -0.08 0.21 -0.04 2.70 2.94 1b5qA1 GLU 106 H 0.05 0.18 0.25 -0.55 8.60 8.53 1b5qA1 GLU 106 HA 0.05 0.36 0.41 -0.75 4.29 4.36 1b5qA1 GLU 106 HB2 0.03 0.13 0.13 -0.04 2.09 2.34 1b5qA1 GLU 106 HB3 0.03 -0.06 0.16 -0.04 1.99 2.08 1b5qA1 GLU 106 HG2 0.02 -0.06 -0.36 -0.04 2.34 1.89 1b5qA1 GLU 106 HG3 0.02 -0.04 -0.25 -0.04 2.34 2.04 1b5qA1 ASP 107 H 0.05 0.10 -0.10 -0.55 8.40 7.91 1b5qA1 ASP 107 HA 0.01 0.10 0.43 -0.75 4.63 4.41 1b5qA1 ASP 107 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 1b5qA1 ASP 107 HB3 0.05 -0.02 0.07 -0.04 2.70 2.76 1b5qA1 TYR 108 H 0.18 0.09 -0.26 -0.55 8.29 7.75 1b5qA1 TYR 108 HA -0.00 0.07 0.42 -0.75 4.56 4.30 1b5qA1 TYR 108 HB2 0.03 -0.01 0.12 -0.04 3.06 3.15 1b5qA1 TYR 108 HB3 0.03 0.15 0.15 -0.04 2.98 3.28 1b5qA1 TYR 108 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 1b5qA1 TYR 108 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 1b5qA1 VAL 109 H 0.11 0.56 -0.12 -0.55 8.24 8.24 1b5qA1 VAL 109 HA -0.28 -0.03 0.35 -0.75 4.13 3.42 1b5qA1 VAL 109 HB 0.01 0.22 0.18 -0.04 2.12 2.49 1b5qA1 VAL 109 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 1b5qA1 VAL 109 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 1b5qA1 GLN 110 H -0.04 0.62 -0.13 -0.55 8.47 8.37 1b5qA1 GLN 110 HA -0.07 -0.02 0.39 -0.75 4.36 3.91 1b5qA1 GLN 110 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1b5qA1 GLN 110 HB3 -0.04 0.07 0.13 -0.04 2.02 2.15 1b5qA1 GLN 110 HG2 -0.04 0.01 0.01 -0.04 2.40 2.34 1b5qA1 GLN 110 HG3 -0.05 -0.01 -0.05 -0.04 2.39 2.24 1b5qA1 GLN 110 HE21 -0.06 0.01 0.02 -0.04 6.97 6.90 1b5qA1 GLN 110 HE22 -0.06 -0.01 0.04 -0.04 7.69 7.62 1b5qA1 LYS 111 H -0.11 0.56 -0.20 -0.55 8.42 8.11 1b5qA1 LYS 111 HA -0.08 0.04 0.58 -0.75 4.32 4.10 1b5qA1 LYS 111 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 1b5qA1 LYS 111 HB3 -0.17 0.10 0.16 -0.04 1.79 1.84 1b5qA1 LYS 111 HG2 -0.08 -0.04 -0.05 -0.04 1.46 1.25 1b5qA1 LYS 111 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.43 1b5qA1 LYS 111 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1b5qA1 LYS 111 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 1b5qA1 LYS 111 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1b5qA1 LYS 111 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1b5qA1 ARG 112 H -0.30 0.48 -0.11 -0.55 8.46 7.97 1b5qA1 ARG 112 HA -0.16 0.03 0.46 -0.75 4.34 3.92 1b5qA1 ARG 112 HB2 -0.23 0.11 0.07 -0.04 1.90 1.80 1b5qA1 ARG 112 HB3 -0.17 -0.09 -0.01 -0.04 1.80 1.49 1b5qA1 ARG 112 HG2 -0.85 0.25 0.01 -0.04 1.67 1.03 1b5qA1 ARG 112 HG3 -0.44 -0.13 -0.05 -0.04 1.67 1.01 1b5qA1 ARG 112 HD2 -0.31 -0.01 -0.09 -0.04 3.22 2.76 1b5qA1 ARG 112 HD3 -0.62 -0.00 -0.02 -0.04 3.22 2.54 1b5qA1 ILE 113 H -0.12 0.58 -0.14 -0.55 8.25 8.02 1b5qA1 ILE 113 HA -0.06 -0.01 0.45 -0.75 4.18 3.81 1b5qA1 ILE 113 HB -0.08 0.14 0.19 -0.04 1.89 2.11 1b5qA1 ILE 113 HG12 -0.08 -0.04 0.00 -0.04 1.49 1.34 1b5qA1 ILE 113 HG13 -0.09 0.11 0.03 -0.04 1.21 1.21 1b5qA1 ILE 113 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1b5qA1 ILE 113 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.63 1b5qA1 GLU 114 H -0.07 0.55 -0.16 -0.55 8.60 8.38 1b5qA1 GLU 114 HA -0.04 -0.00 0.38 -0.75 4.29 3.87 1b5qA1 GLU 114 HB2 -0.05 0.10 0.21 -0.04 2.09 2.31 1b5qA1 GLU 114 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1b5qA1 GLU 114 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.26 1b5qA1 GLU 114 HG3 -0.05 0.08 0.10 -0.04 2.34 2.42 1b5qA1 LEU 115 H -0.06 0.52 -0.22 -0.55 8.37 8.06 1b5qA1 LEU 115 HA -0.03 0.03 0.41 -0.75 4.35 4.01 1b5qA1 LEU 115 HB2 -0.05 0.03 0.14 -0.04 1.64 1.73 1b5qA1 LEU 115 HB3 -0.05 0.10 0.23 -0.04 1.64 1.87 1b5qA1 LEU 115 HG -0.02 -0.03 -0.17 -0.04 1.64 1.39 1b5qA1 LEU 115 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 1b5qA1 LEU 115 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 1b5qA1 ALA 116 H -0.04 0.57 -0.14 -0.55 8.40 8.25 1b5qA1 ALA 116 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1b5qA1 ALA 116 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1b5qA1 ASP 117 H -0.03 0.67 -0.12 -0.55 8.40 8.37 1b5qA1 ASP 117 HA -0.04 -0.01 0.45 -0.75 4.63 4.28 1b5qA1 ASP 117 HB2 -0.04 0.13 0.20 -0.04 2.71 2.96 1b5qA1 ASP 117 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1b5qA1 SER 118 H -0.02 0.69 -0.14 -0.55 8.46 8.44 1b5qA1 SER 118 HA -0.02 -0.03 0.47 -0.75 4.49 4.16 1b5qA1 SER 118 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 1b5qA1 SER 118 HB3 -0.02 0.17 0.25 -0.04 3.93 4.29 1b5qA1 VAL 119 H -0.00 0.54 -0.15 -0.55 8.24 8.08 1b5qA1 VAL 119 HA -0.02 0.05 0.46 -0.75 4.13 3.87 1b5qA1 VAL 119 HB 0.02 0.08 0.14 -0.04 2.12 2.32 1b5qA1 VAL 119 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1b5qA1 VAL 119 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.89 1b5qA1 GLU 120 H 0.04 0.54 -0.14 -0.55 8.60 8.49 1b5qA1 GLU 120 HA 0.09 -0.00 0.36 -0.75 4.29 3.99 1b5qA1 GLU 120 HB2 0.13 0.05 0.14 -0.04 2.09 2.37 1b5qA1 GLU 120 HB3 0.02 0.10 0.15 -0.04 1.99 2.22 1b5qA1 GLU 120 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 1b5qA1 GLU 120 HG3 0.25 -0.04 0.05 -0.04 2.34 2.56 1b5qA1 GLU 121 H -0.00 0.58 -0.19 -0.55 8.60 8.45 1b5qA1 GLU 121 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1b5qA1 GLU 121 HB2 -0.01 0.15 0.19 -0.04 2.09 2.38 1b5qA1 GLU 121 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 1b5qA1 GLU 121 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1b5qA1 GLU 121 HG3 -0.02 0.11 0.08 -0.04 2.34 2.47 1b5qA1 MET 122 H -0.01 0.56 -0.10 -0.55 8.47 8.37 1b5qA1 MET 122 HA -0.02 0.00 0.47 -0.75 4.52 4.22 1b5qA1 MET 122 HB2 -0.03 0.16 0.19 -0.04 2.15 2.44 1b5qA1 MET 122 HB3 -0.03 -0.04 0.00 -0.04 2.03 1.91 1b5qA1 MET 122 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.58 1b5qA1 MET 122 HG3 -0.02 0.03 0.08 -0.04 2.56 2.61 1b5qA1 MET 122 HE3 -0.03 0.03 -0.09 -0.04 2.10 1.97 1b5qA1 GLY 123 H -0.01 0.44 -0.38 -0.55 8.43 7.94 1b5qA1 GLY 123 HA2 -0.03 -0.00 0.43 -0.51 4.01 3.89 1b5qA1 GLY 123 HA3 -0.02 0.01 0.29 -0.51 4.01 3.79 1b5qA1 GLU 124 H -0.01 0.43 -0.17 -0.55 8.60 8.31 1b5qA1 GLU 124 HA -0.02 0.12 0.32 -0.75 4.29 3.96 1b5qA1 GLU 124 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1b5qA1 GLU 124 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1b5qA1 GLU 124 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.10 1b5qA1 GLU 124 HG3 0.01 0.20 -0.00 -0.04 2.34 2.51 1b5qA1 LYS 125 H -0.02 0.48 -0.17 -0.55 8.42 8.16 1b5qA1 LYS 125 HA -0.03 0.01 0.31 -0.75 4.32 3.86 1b5qA1 LYS 125 HB2 -0.02 0.13 0.18 -0.04 1.87 2.11 1b5qA1 LYS 125 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.68 1b5qA1 LYS 125 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 1b5qA1 LYS 125 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 1b5qA1 LYS 125 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1b5qA1 LYS 125 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1b5qA1 LYS 125 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1b5qA1 LYS 125 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 1b5qA1 LEU 126 H -0.03 0.45 -0.25 -0.55 8.37 8.00 1b5qA1 LEU 126 HA -0.04 0.02 0.37 -0.75 4.35 3.94 1b5qA1 LEU 126 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 1b5qA1 LEU 126 HB3 -0.04 0.11 0.20 -0.04 1.64 1.86 1b5qA1 LEU 126 HG -0.05 -0.01 -0.31 -0.04 1.64 1.23 1b5qA1 LEU 126 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1b5qA1 LEU 126 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1b5qA1 SER 127 H -0.05 0.66 -0.10 -0.55 8.46 8.43 1b5qA1 SER 127 HA -0.07 -0.11 0.36 -0.75 4.49 3.91 1b5qA1 SER 127 HB2 -0.06 0.00 0.15 -0.04 3.95 3.99 1b5qA1 SER 127 HB3 -0.06 0.10 0.22 -0.04 3.93 4.15 1b5qA1 ALA 128 H -0.05 0.44 -0.33 -0.55 8.40 7.92 1b5qA1 ALA 128 HA -0.06 -0.00 0.42 -0.75 4.34 3.94 1b5qA1 ALA 128 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1b5qA1 THR 129 H -0.06 0.45 -0.44 -0.55 8.28 7.68 1b5qA1 THR 129 HA -0.09 0.14 0.92 -0.75 4.39 4.62 1b5qA1 THR 129 HB -0.08 -0.12 0.13 -0.04 4.32 4.21 1b5qA1 THR 129 HG23 -0.05 0.04 0.01 -0.04 1.22 1.19 1b5qA1 LEU 130 H -0.09 0.46 -0.21 -0.55 8.37 7.98 1b5qA1 LEU 130 HA -0.19 0.02 0.56 -0.75 4.35 3.98 1b5qA1 LEU 130 HB2 -0.07 0.12 0.02 -0.04 1.64 1.66 1b5qA1 LEU 130 HB3 -0.05 -0.19 -0.07 -0.04 1.64 1.29 1b5qA1 LEU 130 HG -0.07 0.20 0.07 -0.04 1.64 1.80 1b5qA1 LEU 130 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.75 1b5qA1 LEU 130 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 1b5qA1 HIS 131 H -0.13 0.02 0.13 -0.55 8.41 7.88 1b5qA1 HIS 131 HA -0.01 0.22 0.41 -0.75 4.63 4.50 1b5qA1 HIS 131 HB2 -0.00 -0.19 0.06 -0.04 3.26 3.09 1b5qA1 HIS 131 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 1b5qA1 HIS 131 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 1b5qA1 HIS 131 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 1b5qA1 ALA 132 H 0.09 0.21 0.20 -0.55 8.40 8.34 1b5qA1 ALA 132 HA 0.04 0.15 0.28 -0.75 4.34 4.05 1b5qA1 ALA 132 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1b5qA1 SER 133 H 0.09 0.05 -0.29 -0.55 8.46 7.76 1b5qA1 SER 133 HA 0.06 0.09 0.46 -0.75 4.49 4.34 1b5qA1 SER 133 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1b5qA1 SER 133 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1b5qA1 GLY 134 H 0.08 0.73 -0.26 -0.55 8.43 8.43 1b5qA1 GLY 134 HA2 0.05 0.03 0.30 -0.51 4.01 3.87 1b5qA1 GLY 134 HA3 0.08 0.12 0.42 -0.51 4.01 4.12 1b5qA1 ARG 135 H 0.05 0.01 -0.40 -0.55 8.46 7.57 1b5qA1 ARG 135 HA 0.03 0.17 0.36 -0.75 4.34 4.15 1b5qA1 ARG 135 HB2 -0.00 0.06 0.09 -0.04 1.90 2.00 1b5qA1 ARG 135 HB3 -0.01 0.01 0.04 -0.04 1.80 1.79 1b5qA1 ARG 135 HG2 0.01 -0.17 -0.01 -0.04 1.67 1.47 1b5qA1 ARG 135 HG3 0.02 0.07 -0.26 -0.04 1.67 1.46 1b5qA1 ARG 135 HD2 -0.11 0.05 -0.02 -0.04 3.22 3.09 1b5qA1 ARG 135 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.98 1b5qA1 ASP 136 H 0.10 -0.03 -0.31 -0.55 8.40 7.61 1b5qA1 ASP 136 HA 0.04 0.29 1.06 -0.75 4.63 5.27 1b5qA1 ASP 136 HB2 0.03 -0.03 -0.09 -0.04 2.71 2.58 1b5qA1 ASP 136 HB3 0.04 0.06 0.16 -0.04 2.70 2.91 1b5qA1 ASP 137 H 0.02 0.36 -0.19 -0.55 8.40 8.05 1b5qA1 ASP 137 HA -0.03 0.03 0.46 -0.75 4.63 4.34 1b5qA1 ASP 137 HB2 -0.00 0.02 0.14 -0.04 2.71 2.83 1b5qA1 ASP 137 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1b5qA1 MET 138 H -0.06 0.15 0.30 -0.55 8.47 8.32 1b5qA1 MET 138 HA -0.03 0.14 0.63 -0.75 4.52 4.51 1b5qA1 MET 138 HB2 -0.03 -0.09 0.10 -0.04 2.15 2.08 1b5qA1 MET 138 HB3 -0.03 0.21 -0.29 -0.04 2.03 1.89 1b5qA1 MET 138 HG2 -0.05 -0.10 -0.03 -0.04 2.63 2.40 1b5qA1 MET 138 HG3 -0.06 0.19 -0.24 -0.04 2.56 2.40 1b5qA1 MET 138 HE3 -0.03 0.03 -0.08 -0.04 2.10 1.98 1b5qA1 SER 139 H -0.05 0.13 0.16 -0.55 8.46 8.16 1b5qA1 SER 139 HA -0.09 0.36 0.55 -0.75 4.49 4.55 1b5qA1 SER 139 HB2 -0.08 0.10 0.10 -0.04 3.95 4.03 1b5qA1 SER 139 HB3 -0.05 0.14 0.10 -0.04 3.93 4.07 1b5qA1 ILE 140 H -0.17 0.58 0.28 -0.55 8.25 8.39 1b5qA1 ILE 140 HA -0.17 0.09 0.48 -0.75 4.18 3.84 1b5qA1 ILE 140 HB -0.35 -0.03 0.20 -0.04 1.89 1.67 1b5qA1 ILE 140 HG12 -0.19 0.02 -0.02 -0.04 1.49 1.25 1b5qA1 ILE 140 HG13 -0.22 0.13 -0.15 -0.04 1.21 0.93 1b5qA1 ILE 140 HG23 -0.73 -0.00 -0.08 -0.04 0.93 0.08 1b5qA1 ILE 140 HD13 -0.27 0.00 -0.07 -0.04 0.88 0.50 1b5qA1 LEU 141 H -0.14 0.25 -0.39 -0.55 8.37 7.54 1b5qA1 LEU 141 HA -0.11 0.06 0.29 -0.75 4.35 3.83 1b5qA1 LEU 141 HB2 -0.08 -0.09 -0.07 -0.04 1.64 1.36 1b5qA1 LEU 141 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.55 1b5qA1 LEU 141 HG -0.04 0.07 -0.46 -0.04 1.64 1.17 1b5qA1 LEU 141 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1b5qA1 LEU 141 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1b5qA1 ALA 142 H -0.07 0.08 -0.32 -0.55 8.40 7.55 1b5qA1 ALA 142 HA -0.04 0.08 0.36 -0.75 4.34 3.99 1b5qA1 ALA 142 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1b5qA1 MET 143 H -0.08 0.36 -0.31 -0.55 8.47 7.89 1b5qA1 MET 143 HA -0.05 0.05 0.37 -0.75 4.52 4.13 1b5qA1 MET 143 HB2 -0.07 -0.00 0.08 -0.04 2.15 2.12 1b5qA1 MET 143 HB3 -0.09 0.19 0.18 -0.04 2.03 2.27 1b5qA1 MET 143 HG2 -0.05 -0.01 0.02 -0.04 2.63 2.55 1b5qA1 MET 143 HG3 -0.05 0.01 0.04 -0.04 2.56 2.52 1b5qA1 MET 143 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.96 1b5qA1 GLN 144 H -0.08 0.40 -0.18 -0.55 8.47 8.06 1b5qA1 GLN 144 HA -0.05 0.02 0.31 -0.75 4.36 3.89 1b5qA1 GLN 144 HB2 -0.06 0.09 0.15 -0.04 2.15 2.29 1b5qA1 GLN 144 HB3 -0.03 -0.04 0.00 -0.04 2.02 1.91 1b5qA1 GLN 144 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.31 1b5qA1 GLN 144 HG3 -0.11 0.17 -0.02 -0.04 2.39 2.39 1b5qA1 GLN 144 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.90 1b5qA1 GLN 144 HE22 0.12 0.05 -0.02 -0.04 7.69 7.80 1b5qA1 ARG 145 H -0.04 0.58 -0.15 -0.55 8.46 8.29 1b5qA1 ARG 145 HA -0.02 0.06 0.33 -0.75 4.34 3.95 1b5qA1 ARG 145 HB2 -0.02 0.06 0.09 -0.04 1.90 1.99 1b5qA1 ARG 145 HB3 -0.00 0.14 -0.00 -0.04 1.80 1.89 1b5qA1 ARG 145 HG2 -0.01 -0.01 -0.44 -0.04 1.67 1.17 1b5qA1 ARG 145 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.42 1b5qA1 ARG 145 HD2 -0.00 0.03 -0.16 -0.04 3.22 3.05 1b5qA1 ARG 145 HD3 -0.01 -0.01 -0.30 -0.04 3.22 2.86 1b5qA1 LEU 146 H -0.04 0.51 -0.20 -0.55 8.37 8.10 1b5qA1 LEU 146 HA -0.00 0.02 0.45 -0.75 4.35 4.06 1b5qA1 LEU 146 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.67 1b5qA1 LEU 146 HB3 -0.05 0.13 0.17 -0.04 1.64 1.85 1b5qA1 LEU 146 HG -0.05 0.02 -0.27 -0.04 1.64 1.29 1b5qA1 LEU 146 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 1b5qA1 LEU 146 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1b5qA1 ASN 147 H -0.10 0.58 -0.10 -0.55 8.53 8.37 1b5qA1 ASN 147 HA -0.24 0.11 0.65 -0.75 4.76 4.52 1b5qA1 ASN 147 HB2 -0.08 -0.00 0.08 -0.04 2.88 2.84 1b5qA1 ASN 147 HB3 -0.09 -0.06 0.09 -0.04 2.79 2.68 1b5qA1 ASN 147 HD21 -0.04 -0.05 -0.21 -0.04 7.03 6.68 1b5qA1 ASN 147 HD22 -0.04 0.01 -0.09 -0.04 7.74 7.58 1b5qA1 GLU 148 H -0.12 0.49 -0.22 -0.55 8.60 8.20 1b5qA1 GLU 148 HA -0.09 0.12 0.84 -0.75 4.29 4.40 1b5qA1 GLU 148 HB2 -0.04 0.11 -0.03 -0.04 2.09 2.10 1b5qA1 GLU 148 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.88 1b5qA1 GLU 148 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.18 1b5qA1 GLU 148 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1b5qA1 HIS 149 H -0.27 0.23 -0.40 -0.55 8.41 7.43 1b5qA1 HIS 149 HA -0.01 0.04 0.37 -0.75 4.63 4.29 1b5qA1 HIS 149 HB2 -0.00 0.06 -0.16 -0.04 3.26 3.11 1b5qA1 HIS 149 HB3 -0.00 -0.09 0.13 -0.04 3.20 3.20 1b5qA1 HIS 149 HD2 -0.00 -0.05 -0.09 -0.04 6.97 6.78 1b5qA1 HIS 149 HE1 -0.01 -0.07 0.05 -0.04 7.75 7.68 1b5qA1 GLN 150 H 0.03 0.43 0.14 -0.55 8.47 8.52 1b5qA1 GLN 150 HA 0.04 0.18 0.91 -0.75 4.36 4.73 1b5qA1 GLN 150 HB2 0.01 0.09 -0.02 -0.04 2.15 2.18 1b5qA1 GLN 150 HB3 0.01 -0.14 0.07 -0.04 2.02 1.92 1b5qA1 GLN 150 HG2 0.02 0.25 -0.49 -0.04 2.40 2.15 1b5qA1 GLN 150 HG3 0.01 -0.10 -0.10 -0.04 2.39 2.16 1b5qA1 GLN 150 HE21 0.02 -0.09 0.03 -0.04 6.97 6.90 1b5qA1 GLN 150 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1b5qA1 PRO 151 HA 0.01 0.13 0.52 -0.51 4.44 4.58 1b5qA1 PRO 151 HB2 0.01 -0.00 0.10 -0.04 2.28 2.34 1b5qA1 PRO 151 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1b5qA1 PRO 151 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1b5qA1 PRO 151 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1b5qA1 PRO 151 HD2 0.02 0.12 0.24 -0.04 3.68 4.01 1b5qA1 PRO 151 HD3 0.02 0.17 0.09 -0.04 3.65 3.89 1b5qA1 ASN 152 H 0.01 0.23 -0.32 -0.55 8.53 7.89 1b5qA1 ASN 152 HA -0.00 0.10 0.65 -0.75 4.76 4.76 1b5qA1 ASN 152 HB2 0.00 0.00 0.02 -0.04 2.88 2.87 1b5qA1 ASN 152 HB3 0.00 0.05 -0.21 -0.04 2.79 2.59 1b5qA1 ASN 152 HD21 0.01 -0.10 -0.13 -0.04 7.03 6.76 1b5qA1 ASN 152 HD22 0.01 0.56 -0.31 -0.04 7.74 7.95 1b5qA1 GLY 153 H -0.00 0.06 0.00 -0.55 8.43 7.94 1b5qA1 GLY 153 HA2 -0.01 0.18 0.58 -0.51 4.01 4.26 1b5qA1 GLY 153 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 1b5qA1 PRO 154 HA 0.02 -0.02 0.29 -0.51 4.44 4.22 1b5qA1 PRO 154 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.23 1b5qA1 PRO 154 HB3 0.04 0.01 -0.25 -0.04 2.02 1.78 1b5qA1 PRO 154 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 1b5qA1 PRO 154 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1b5qA1 PRO 154 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1b5qA1 PRO 154 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 1b5qA1 ALA 155 H 0.02 -0.10 0.19 -0.55 8.40 7.96 1b5qA1 ALA 155 HA 0.02 0.17 0.78 -0.75 4.34 4.56 1b5qA1 ALA 155 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1b5qA1 THR 156 H 0.02 -0.09 0.16 -0.55 8.28 7.83 1b5qA1 THR 156 HA 0.02 0.28 0.73 -0.75 4.39 4.67 1b5qA1 THR 156 HB 0.04 0.05 0.13 -0.04 4.32 4.51 1b5qA1 THR 156 HG23 0.03 0.03 0.05 -0.04 1.22 1.30 1b5qA1 PRO 157 HA 0.01 0.17 0.21 -0.51 4.44 4.32 1b5qA1 PRO 157 HB2 0.06 -0.06 0.04 -0.04 2.28 2.28 1b5qA1 PRO 157 HB3 0.00 0.27 -0.34 -0.04 2.02 1.91 1b5qA1 PRO 157 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 1b5qA1 PRO 157 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 1b5qA1 PRO 157 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1b5qA1 PRO 157 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 1b5qA1 VAL 158 H -0.03 0.14 -0.12 -0.55 8.24 7.68 1b5qA1 VAL 158 HA -0.13 0.13 0.42 -0.75 4.13 3.80 1b5qA1 VAL 158 HB -0.57 0.06 0.05 -0.04 2.12 1.62 1b5qA1 VAL 158 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 1b5qA1 VAL 158 HG23 -0.28 0.01 -0.09 -0.04 0.95 0.55 1b5qA1 ASP 159 H -0.02 0.05 -0.24 -0.55 8.40 7.65 1b5qA1 ASP 159 HA -0.03 0.09 0.34 -0.75 4.63 4.28 1b5qA1 ASP 159 HB2 0.01 -0.12 0.11 -0.04 2.71 2.67 1b5qA1 ASP 159 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1b5qA1 MET 160 H 0.02 0.65 -0.36 -0.55 8.47 8.23 1b5qA1 MET 160 HA 0.07 0.04 0.39 -0.75 4.52 4.28 1b5qA1 MET 160 HB2 0.03 0.12 -0.06 -0.04 2.15 2.20 1b5qA1 MET 160 HB3 0.06 -0.11 -0.09 -0.04 2.03 1.85 1b5qA1 MET 160 HG2 0.04 0.09 -0.37 -0.04 2.63 2.35 1b5qA1 MET 160 HG3 0.03 0.09 -0.48 -0.04 2.56 2.15 1b5qA1 MET 160 HE3 0.01 0.02 -0.24 -0.04 2.10 1.85 1b5qA1 VAL 161 H 0.02 0.58 -0.17 -0.55 8.24 8.12 1b5qA1 VAL 161 HA 0.10 -0.02 0.48 -0.75 4.13 3.94 1b5qA1 VAL 161 HB 0.01 0.08 0.11 -0.04 2.12 2.29 1b5qA1 VAL 161 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 1b5qA1 VAL 161 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 1b5qA1 VAL 162 H 0.04 0.47 -0.25 -0.55 8.24 7.94 1b5qA1 VAL 162 HA 0.07 0.05 0.37 -0.75 4.13 3.86 1b5qA1 VAL 162 HB 0.01 0.10 0.12 -0.04 2.12 2.31 1b5qA1 VAL 162 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1b5qA1 VAL 162 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.83 1b5qA1 ASP 163 H 0.10 0.50 -0.27 -0.55 8.40 8.19 1b5qA1 ASP 163 HA 0.18 0.03 0.33 -0.75 4.63 4.41 1b5qA1 ASP 163 HB2 0.12 0.14 0.17 -0.04 2.71 3.10 1b5qA1 ASP 163 HB3 0.15 0.13 0.17 -0.04 2.70 3.11 1b5qA1 TYR 164 H 0.25 0.62 -0.21 -0.55 8.29 8.40 1b5qA1 TYR 164 HA 0.11 -0.13 0.49 -0.75 4.56 4.27 1b5qA1 TYR 164 HB2 0.06 0.08 0.13 -0.04 3.06 3.29 1b5qA1 TYR 164 HB3 0.06 0.15 0.15 -0.04 2.98 3.30 1b5qA1 TYR 164 HD2 0.03 0.06 -0.17 -0.04 7.15 7.02 1b5qA1 TYR 164 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.79 1b5qA1 TYR 165 H 0.28 0.69 -0.16 -0.55 8.29 8.55 1b5qA1 TYR 165 HA -0.01 -0.02 0.44 -0.75 4.56 4.21 1b5qA1 TYR 165 HB2 -0.05 -0.01 0.07 -0.04 3.06 3.03 1b5qA1 TYR 165 HB3 -0.03 0.12 0.19 -0.04 2.98 3.22 1b5qA1 TYR 165 HD2 -0.23 0.03 -0.08 -0.04 7.15 6.83 1b5qA1 TYR 165 HE2 -0.34 -0.02 -0.08 -0.04 6.85 6.37 1b5qA1 LYS 166 H -0.02 0.56 -0.19 -0.55 8.42 8.21 1b5qA1 LYS 166 HA -0.72 0.06 0.35 -0.75 4.32 3.26 1b5qA1 LYS 166 HB2 -0.42 0.03 0.08 -0.04 1.87 1.52 1b5qA1 LYS 166 HB3 -1.06 -0.04 -0.07 -0.04 1.79 0.57 1b5qA1 LYS 166 HG2 -0.20 -0.03 -0.01 -0.04 1.46 1.18 1b5qA1 LYS 166 HG3 0.04 0.07 0.01 -0.04 1.46 1.54 1b5qA1 LYS 166 HD2 -0.06 -0.04 -0.09 -0.04 1.69 1.46 1b5qA1 LYS 166 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.44 1b5qA1 LYS 166 HE2 -0.05 0.07 -0.31 -0.04 2.99 2.67 1b5qA1 LYS 166 HE3 -0.46 0.00 -0.07 -0.04 2.99 2.42 1b5qA1 PHE 167 H -0.10 0.38 -0.21 -0.55 8.34 7.86 1b5qA1 PHE 167 HA -0.14 0.24 1.08 -0.75 4.62 5.05 1b5qA1 PHE 167 HB2 -0.00 -0.01 0.19 -0.04 3.15 3.28 1b5qA1 PHE 167 HB3 0.15 -0.02 0.03 -0.04 3.06 3.17 1b5qA1 PHE 167 HD2 0.16 0.05 0.03 -0.04 7.28 7.48 1b5qA1 PHE 167 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1b5qA1 PHE 167 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1b5qA1 ASP 168 H -0.04 0.18 0.20 -0.55 8.40 8.20 1b5qA1 ASP 168 HA -0.04 0.04 0.29 -0.75 4.63 4.17 1b5qA1 ASP 168 HB2 -1.42 0.11 0.07 -0.04 2.71 1.43 1b5qA1 ASP 168 HB3 -0.59 -0.05 -0.11 -0.04 2.70 1.91 1b5qA1 TYR 169 H -0.20 0.60 -0.14 -0.55 8.29 8.00 1b5qA1 TYR 169 HA -0.05 0.00 0.36 -0.75 4.56 4.12 1b5qA1 TYR 169 HB2 -0.09 -0.07 0.03 -0.04 3.06 2.90 1b5qA1 TYR 169 HB3 -0.40 0.33 0.06 -0.04 2.98 2.93 1b5qA1 TYR 169 HD2 -0.31 0.06 -0.03 -0.04 7.15 6.83 1b5qA1 TYR 169 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1b5qA1 GLU 170 H -0.32 0.31 -0.51 -0.55 8.60 7.53 1b5qA1 GLU 170 HA -0.46 0.13 0.88 -0.75 4.29 4.09 1b5qA1 GLU 170 HB2 -0.62 0.02 -0.00 -0.04 2.09 1.44 1b5qA1 GLU 170 HB3 -1.14 0.06 0.11 -0.04 1.99 0.99 1b5qA1 GLU 170 HG2 -0.48 -0.02 -0.01 -0.04 2.34 1.79 1b5qA1 GLU 170 HG3 -0.56 0.00 -0.18 -0.04 2.34 1.57 1b5qA1 PHE 171 H -0.28 0.73 0.20 -0.55 8.34 8.43 1b5qA1 PHE 171 HA 0.12 0.20 0.69 -0.75 4.62 4.87 1b5qA1 PHE 171 HB2 0.05 0.01 -0.02 -0.04 3.15 3.14 1b5qA1 PHE 171 HB3 0.07 -0.06 0.04 -0.04 3.06 3.07 1b5qA1 PHE 171 HD2 0.11 -0.02 -0.03 -0.04 7.28 7.30 1b5qA1 PHE 171 HE2 0.21 -0.01 0.01 -0.04 7.38 7.55 1b5qA1 PHE 171 HZ 0.11 0.10 0.03 -0.04 7.32 7.52 1b5qA1 ALA 172 H 0.12 0.55 0.02 -0.55 8.40 8.55 1b5qA1 ALA 172 HA 0.08 0.09 0.31 -0.75 4.34 4.07 1b5qA1 ALA 172 HB3 0.02 0.05 -0.10 -0.04 1.41 1.35 1b5qA1 GLU 173 H 0.12 0.21 -0.37 -0.55 8.60 8.02 1b5qA1 GLU 173 HA -0.00 0.10 0.65 -0.75 4.29 4.28 1b5qA1 GLU 173 HB2 0.02 0.01 -0.17 -0.04 2.09 1.90 1b5qA1 GLU 173 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.94 1b5qA1 GLU 173 HG2 -0.04 0.02 0.06 -0.04 2.34 2.34 1b5qA1 GLU 173 HG3 -0.01 0.03 -0.44 -0.04 2.34 1.88 1b5qA1 PRO 174 HA 0.02 0.13 0.45 -0.51 4.44 4.52 1b5qA1 PRO 174 HB2 -0.01 -0.16 -0.04 -0.04 2.28 2.03 1b5qA1 PRO 174 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 1b5qA1 PRO 174 HG2 0.00 0.09 0.05 -0.04 2.03 2.14 1b5qA1 PRO 174 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1b5qA1 PRO 174 HD2 -0.01 0.14 0.15 -0.04 3.68 3.91 1b5qA1 PRO 174 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1b5qA1 PRO 175 HA -0.20 0.15 0.38 -0.51 4.44 4.27 1b5qA1 PRO 175 HB2 -0.17 0.01 0.05 -0.04 2.28 2.12 1b5qA1 PRO 175 HB3 -0.48 0.05 0.02 -0.04 2.02 1.57 1b5qA1 PRO 175 HG2 -0.08 0.09 0.06 -0.04 2.03 2.06 1b5qA1 PRO 175 HG3 -0.32 0.10 0.08 -0.04 2.03 1.84 1b5qA1 PRO 175 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1b5qA1 PRO 175 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 1b5qA1 ARG 176 H -0.06 0.15 -0.25 -0.55 8.46 7.75 1b5qA1 ARG 176 HA -0.08 -0.12 0.33 -0.75 4.34 3.73 1b5qA1 ARG 176 HB2 -0.03 0.08 0.10 -0.04 1.90 2.00 1b5qA1 ARG 176 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 1b5qA1 ARG 176 HG2 -0.02 -0.09 -0.02 -0.04 1.67 1.50 1b5qA1 ARG 176 HG3 -0.03 0.09 -0.24 -0.04 1.67 1.46 1b5qA1 ARG 176 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.18 1b5qA1 ARG 176 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1b5qA1 VAL 177 H -0.05 0.32 -0.39 -0.55 8.24 7.57 1b5qA1 VAL 177 HA -0.04 0.16 0.76 -0.75 4.13 4.26 1b5qA1 VAL 177 HB -0.04 0.10 0.02 -0.04 2.12 2.16 1b5qA1 VAL 177 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 1b5qA1 VAL 177 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.81 1b5qA1 THR 178 H -0.10 0.18 -0.10 -0.55 8.28 7.71 1b5qA1 THR 178 HA -0.11 0.22 0.58 -0.75 4.39 4.34 1b5qA1 THR 178 HB -0.20 -0.12 0.08 -0.04 4.32 4.04 1b5qA1 THR 178 HG23 -0.45 0.05 -0.14 -0.04 1.22 0.64 1b5qA1 SER 179 H -0.09 0.76 0.25 -0.55 8.46 8.83 1b5qA1 SER 179 HA -0.10 0.02 0.35 -0.75 4.49 4.00 1b5qA1 SER 179 HB2 0.00 0.18 -0.39 -0.04 3.95 3.70 1b5qA1 SER 179 HB3 -0.34 0.10 -0.07 -0.04 3.93 3.58 1b5qA1 LEU 180 H -0.13 0.66 0.37 -0.55 8.37 8.73 1b5qA1 LEU 180 HA -0.16 0.04 0.36 -0.75 4.35 3.83 1b5qA1 LEU 180 HB2 -0.11 0.02 -0.11 -0.04 1.64 1.40 1b5qA1 LEU 180 HB3 -0.11 -0.12 0.18 -0.04 1.64 1.56 1b5qA1 LEU 180 HG -0.09 0.10 -0.27 -0.04 1.64 1.33 1b5qA1 LEU 180 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.80 1b5qA1 LEU 180 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1b5qA1 GLN 181 H -0.16 0.02 0.04 -0.55 8.47 7.82 1b5qA1 GLN 181 HA -0.15 0.18 0.41 -0.75 4.36 4.04 1b5qA1 GLN 181 HB2 -0.12 -0.07 0.14 -0.04 2.15 2.07 1b5qA1 GLN 181 HB3 -0.22 -0.05 0.04 -0.04 2.02 1.75 1b5qA1 GLN 181 HG2 -0.19 0.01 -0.19 -0.04 2.40 1.99 1b5qA1 GLN 181 HG3 -0.12 0.14 0.06 -0.04 2.39 2.43 1b5qA1 GLN 181 HE21 -0.00 0.22 -0.35 -0.04 6.97 6.80 1b5qA1 GLN 181 HE22 -0.05 0.08 -0.19 -0.04 7.69 7.49 1b5qA1 ASN 182 H -0.48 0.00 -0.53 -0.55 8.53 6.97 1b5qA1 ASN 182 HA -0.53 0.29 0.87 -0.75 4.76 4.64 1b5qA1 ASN 182 HB2 -1.87 -0.01 -0.03 -0.04 2.88 0.93 1b5qA1 ASN 182 HB3 -2.19 0.01 0.12 -0.04 2.79 0.68 1b5qA1 ASN 182 HD21 -0.29 -0.04 -0.06 -0.04 7.03 6.60 1b5qA1 ASN 182 HD22 -0.80 0.01 -0.07 -0.04 7.74 6.85 1b5qA1 THR 183 H -0.26 0.29 -0.28 -0.55 8.28 7.47 1b5qA1 THR 183 HA -0.11 0.12 0.82 -0.75 4.39 4.47 1b5qA1 THR 183 HB -0.49 -0.09 0.02 -0.04 4.32 3.72 1b5qA1 THR 183 HG23 -0.49 -0.03 -0.14 -0.04 1.22 0.52 1b5qA1 VAL 184 H -0.12 0.54 0.10 -0.55 8.24 8.21 1b5qA1 VAL 184 HA 0.06 0.03 0.92 -0.75 4.13 4.39 1b5qA1 VAL 184 HB -0.04 0.09 0.17 -0.04 2.12 2.30 1b5qA1 VAL 184 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.69 1b5qA1 VAL 184 HG23 0.09 -0.03 -0.11 -0.04 0.95 0.85 1b5qA1 PRO 185 HA 0.05 0.05 0.34 -0.51 4.44 4.37 1b5qA1 PRO 185 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 1b5qA1 PRO 185 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1b5qA1 PRO 185 HG2 -0.03 0.00 -0.09 -0.04 2.03 1.87 1b5qA1 PRO 185 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1b5qA1 PRO 185 HD2 -0.05 0.15 0.13 -0.04 3.68 3.87 1b5qA1 PRO 185 HD3 -0.03 0.13 0.38 -0.04 3.65 4.08 1b5qA1 LEU 186 H 0.13 0.09 0.12 -0.55 8.37 8.16 1b5qA1 LEU 186 HA 0.08 0.20 0.74 -0.75 4.35 4.62 1b5qA1 LEU 186 HB2 0.29 0.29 0.15 -0.04 1.64 2.34 1b5qA1 LEU 186 HB3 0.37 -0.15 0.21 -0.04 1.64 2.03 1b5qA1 LEU 186 HG 0.18 -0.25 -0.02 -0.04 1.64 1.52 1b5qA1 LEU 186 HD13 0.31 0.06 0.11 -0.04 0.93 1.37 1b5qA1 LEU 186 HD23 0.54 0.01 0.03 -0.04 0.89 1.43 1b5qA1 ALA 187 H 0.02 0.35 0.13 -0.55 8.40 8.35 1b5qA1 ALA 187 HA -0.06 0.05 0.28 -0.75 4.34 3.86 1b5qA1 ALA 187 HB3 -0.12 0.10 0.09 -0.04 1.41 1.43 1b5qA1 THR 188 H 0.04 0.18 -0.18 -0.55 8.28 7.77 1b5qA1 THR 188 HA -0.07 0.03 0.36 -0.75 4.39 3.95 1b5qA1 THR 188 HB -0.62 -0.00 0.05 -0.04 4.32 3.70 1b5qA1 THR 188 HG23 -1.00 0.01 -0.21 -0.04 1.22 -0.02 1b5qA1 PHE 189 H -0.10 0.22 -0.19 -0.55 8.34 7.72 1b5qA1 PHE 189 HA -0.04 0.28 0.64 -0.75 4.62 4.74 1b5qA1 PHE 189 HB2 -0.04 0.03 0.07 -0.04 3.15 3.17 1b5qA1 PHE 189 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 1b5qA1 PHE 189 HD2 -0.04 0.13 0.10 -0.04 7.28 7.43 1b5qA1 PHE 189 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.20 1b5qA1 PHE 189 HZ -0.11 -0.01 -0.06 -0.04 7.32 7.09 1b5qA1 SER 190 H 0.04 0.50 -0.04 -0.55 8.46 8.42 1b5qA1 SER 190 HA 0.01 0.02 0.28 -0.75 4.49 4.05 1b5qA1 SER 190 HB2 -0.06 0.00 -0.05 -0.04 3.95 3.80 1b5qA1 SER 190 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.83 1b5qA1 ASP 191 H -0.19 0.86 -0.20 -0.55 8.40 8.32 1b5qA1 ASP 191 HA -0.16 0.15 0.67 -0.75 4.63 4.54 1b5qA1 ASP 191 HB2 -0.98 0.01 0.01 -0.04 2.71 1.71 1b5qA1 ASP 191 HB3 -0.58 -0.07 -0.13 -0.04 2.70 1.88 1b5qA1 PHE 192 H -0.28 0.46 -0.00 -0.55 8.34 7.97 1b5qA1 PHE 192 HA -0.09 0.27 0.71 -0.75 4.62 4.75 1b5qA1 PHE 192 HB2 -0.31 0.23 0.23 -0.04 3.15 3.27 1b5qA1 PHE 192 HB3 -0.24 0.07 -0.01 -0.04 3.06 2.84 1b5qA1 PHE 192 HD2 -0.42 0.11 -0.22 -0.04 7.28 6.72 1b5qA1 PHE 192 HE2 -0.71 -0.03 -0.17 -0.04 7.38 6.44 1b5qA1 PHE 192 HZ -0.33 -0.02 -0.08 -0.04 7.32 6.86 1b5qA1 GLY 193 H 0.05 0.41 -0.05 -0.55 8.43 8.30 1b5qA1 GLY 193 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 1b5qA1 GLY 193 HA3 0.05 0.15 0.43 -0.51 4.01 4.13 1b5qA1 ASP 194 H 0.06 0.16 0.13 -0.55 8.40 8.20 1b5qA1 ASP 194 HA 0.19 0.11 0.64 -0.75 4.63 4.81 1b5qA1 ASP 194 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1b5qA1 ASP 194 HB3 -0.04 -0.02 0.08 -0.04 2.70 2.68 1b5qA1 ASP 195 H 0.07 0.31 0.01 -0.55 8.40 8.24 1b5qA1 ASP 195 HA 0.04 0.13 0.64 -0.75 4.63 4.69 1b5qA1 ASP 195 HB2 0.10 0.04 -0.01 -0.04 2.71 2.81 1b5qA1 ASP 195 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.66 1b5qA1 VAL 196 H 0.03 0.30 0.32 -0.55 8.24 8.34 1b5qA1 VAL 196 HA 0.21 0.24 0.88 -0.75 4.13 4.71 1b5qA1 VAL 196 HB 0.21 -0.01 -0.03 -0.04 2.12 2.25 1b5qA1 VAL 196 HG13 0.15 0.01 -0.16 -0.04 0.97 0.93 1b5qA1 VAL 196 HG23 0.22 -0.01 -0.01 -0.04 0.95 1.11 1b5qA1 TYR 197 H 0.44 0.53 0.24 -0.55 8.29 8.95 1b5qA1 TYR 197 HA 0.27 0.20 0.96 -0.75 4.56 5.23 1b5qA1 TYR 197 HB2 -0.07 -0.03 0.05 -0.04 3.06 2.97 1b5qA1 TYR 197 HB3 0.22 0.05 -0.25 -0.04 2.98 2.97 1b5qA1 TYR 197 HD2 -0.07 -0.01 -0.39 -0.04 7.15 6.63 1b5qA1 TYR 197 HE2 -0.08 0.02 -0.15 -0.04 6.85 6.60 1b5qA1 PHE 198 H 0.41 0.75 0.30 -0.55 8.34 9.24 1b5qA1 PHE 198 HA -0.51 0.11 0.67 -0.75 4.62 4.13 1b5qA1 PHE 198 HB2 -0.13 -0.04 0.05 -0.04 3.15 2.99 1b5qA1 PHE 198 HB3 0.08 0.00 0.18 -0.04 3.06 3.28 1b5qA1 PHE 198 HD2 -0.58 -0.07 -0.33 -0.04 7.28 6.26 1b5qA1 PHE 198 HE2 -0.10 0.00 -0.13 -0.04 7.38 7.11 1b5qA1 PHE 198 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.30 1b5qA1 VAL 199 H -0.52 0.71 0.44 -0.55 8.24 8.32 1b5qA1 VAL 199 HA -0.01 0.18 0.72 -0.75 4.13 4.26 1b5qA1 VAL 199 HB -0.43 -0.02 0.15 -0.04 2.12 1.78 1b5qA1 VAL 199 HG13 -0.12 -0.02 -0.22 -0.04 0.97 0.57 1b5qA1 VAL 199 HG23 -0.50 0.00 -0.09 -0.04 0.95 0.32 1b5qA1 ALA 200 H 0.11 0.72 0.19 -0.55 8.40 8.87 1b5qA1 ALA 200 HA 0.20 0.12 0.84 -0.75 4.34 4.74 1b5qA1 ALA 200 HB3 0.28 0.01 -0.01 -0.04 1.41 1.65 1b5qA1 ASP 201 H 0.07 0.18 -0.00 -0.55 8.40 8.10 1b5qA1 ASP 201 HA 0.07 0.24 0.95 -0.75 4.63 5.13 1b5qA1 ASP 201 HB2 0.01 0.10 -0.04 -0.04 2.71 2.73 1b5qA1 ASP 201 HB3 0.02 -0.06 0.00 -0.04 2.70 2.62 1b5qA1 GLN 202 H 0.04 0.25 0.18 -0.55 8.47 8.40 1b5qA1 GLN 202 HA 0.02 0.13 0.41 -0.75 4.36 4.17 1b5qA1 GLN 202 HB2 0.01 0.03 0.08 -0.04 2.15 2.24 1b5qA1 GLN 202 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1b5qA1 GLN 202 HG2 0.06 0.01 0.11 -0.04 2.40 2.54 1b5qA1 GLN 202 HG3 0.02 0.06 0.07 -0.04 2.39 2.50 1b5qA1 GLN 202 HE21 0.12 0.12 -0.04 -0.04 6.97 7.13 1b5qA1 GLN 202 HE22 0.16 0.02 -0.13 -0.04 7.69 7.69 1b5qA1 ARG 203 H 0.01 0.03 -0.34 -0.55 8.46 7.61 1b5qA1 ARG 203 HA -0.02 0.13 0.51 -0.75 4.34 4.20 1b5qA1 ARG 203 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.82 1b5qA1 ARG 203 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 1b5qA1 ARG 203 HG2 -0.02 0.04 0.01 -0.04 1.67 1.66 1b5qA1 ARG 203 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.55 1b5qA1 ARG 203 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1b5qA1 ARG 203 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.21 1b5qA1 GLY 204 H 0.03 0.36 -0.44 -0.55 8.43 7.83 1b5qA1 GLY 204 HA2 0.06 0.09 0.28 -0.51 4.01 3.92 1b5qA1 GLY 204 HA3 0.06 0.10 0.51 -0.51 4.01 4.16 1b5qA1 TYR 205 H 0.19 0.23 0.07 -0.55 8.29 8.23 1b5qA1 TYR 205 HA 0.03 0.11 0.33 -0.75 4.56 4.27 1b5qA1 TYR 205 HB2 0.00 0.12 0.09 -0.04 3.06 3.23 1b5qA1 TYR 205 HB3 0.05 -0.04 -0.01 -0.04 2.98 2.95 1b5qA1 TYR 205 HD2 0.03 0.09 -0.20 -0.04 7.15 7.03 1b5qA1 TYR 205 HE2 0.09 0.02 -0.15 -0.04 6.85 6.77 1b5qA1 GLU 206 H 0.18 0.06 -0.35 -0.55 8.60 7.94 1b5qA1 GLU 206 HA 0.12 -0.01 0.32 -0.75 4.29 3.96 1b5qA1 GLU 206 HB2 0.28 0.02 0.08 -0.04 2.09 2.44 1b5qA1 GLU 206 HB3 0.21 0.05 -0.13 -0.04 1.99 2.07 1b5qA1 GLU 206 HG2 0.16 -0.09 -0.08 -0.04 2.34 2.28 1b5qA1 GLU 206 HG3 0.30 0.08 -0.27 -0.04 2.34 2.41 1b5qA1 ALA 207 H 0.17 0.52 -0.69 -0.55 8.40 7.86 1b5qA1 ALA 207 HA 0.22 0.05 0.34 -0.75 4.34 4.20 1b5qA1 ALA 207 HB3 0.08 0.04 -0.09 -0.04 1.41 1.40 1b5qA1 VAL 208 H 0.18 0.48 -0.32 -0.55 8.24 8.03 1b5qA1 VAL 208 HA 0.12 0.10 0.34 -0.75 4.13 3.93 1b5qA1 VAL 208 HB 0.10 -0.00 0.08 -0.04 2.12 2.27 1b5qA1 VAL 208 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.83 1b5qA1 VAL 208 HG23 0.17 0.01 -0.01 -0.04 0.95 1.08 1b5qA1 VAL 209 H 0.13 0.27 -0.25 -0.55 8.24 7.84 1b5qA1 VAL 209 HA 0.09 0.03 0.34 -0.75 4.13 3.83 1b5qA1 VAL 209 HB -0.00 0.19 0.12 -0.04 2.12 2.38 1b5qA1 VAL 209 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 1b5qA1 VAL 209 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 1b5qA1 TYR 210 H 0.26 0.40 -0.10 -0.55 8.29 8.30 1b5qA1 TYR 210 HA 0.04 -0.01 0.36 -0.75 4.56 4.19 1b5qA1 TYR 210 HB2 0.08 0.07 0.12 -0.04 3.06 3.29 1b5qA1 TYR 210 HB3 0.05 0.06 -0.01 -0.04 2.98 3.04 1b5qA1 TYR 210 HD2 0.05 0.09 -0.09 -0.04 7.15 7.16 1b5qA1 TYR 210 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.85 1b5qA1 TYR 211 H 0.30 0.53 -0.34 -0.55 8.29 8.23 1b5qA1 TYR 211 HA 0.07 0.05 0.26 -0.75 4.56 4.18 1b5qA1 TYR 211 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 1b5qA1 TYR 211 HB3 0.06 0.09 0.20 -0.04 2.98 3.28 1b5qA1 TYR 211 HD2 0.03 0.00 -0.07 -0.04 7.15 7.07 1b5qA1 TYR 211 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 1b5qA1 LEU 212 H 0.22 0.51 -0.08 -0.55 8.37 8.47 1b5qA1 LEU 212 HA -0.10 0.04 0.32 -0.75 4.35 3.86 1b5qA1 LEU 212 HB2 0.13 0.04 0.11 -0.04 1.64 1.88 1b5qA1 LEU 212 HB3 0.17 -0.02 -0.08 -0.04 1.64 1.67 1b5qA1 LEU 212 HG 0.27 0.16 0.08 -0.04 1.64 2.11 1b5qA1 LEU 212 HD13 0.22 -0.05 -0.07 -0.04 0.93 0.98 1b5qA1 LEU 212 HD23 0.24 -0.00 -0.02 -0.04 0.89 1.07 1b5qA1 ALA 213 H 0.01 0.61 -0.19 -0.55 8.40 8.28 1b5qA1 ALA 213 HA -0.16 0.02 0.38 -0.75 4.34 3.82 1b5qA1 ALA 213 HB3 -0.13 -0.02 0.04 -0.04 1.41 1.26 1b5qA1 GLY 214 H -0.09 0.59 -0.24 -0.55 8.43 8.15 1b5qA1 GLY 214 HA2 -0.13 0.05 0.47 -0.51 4.01 3.89 1b5qA1 GLY 214 HA3 -0.08 0.04 0.31 -0.51 4.01 3.78 1b5qA1 GLN 215 H -0.12 0.44 -0.54 -0.55 8.47 7.70 1b5qA1 GLN 215 HA -0.09 0.09 0.55 -0.75 4.36 4.16 1b5qA1 GLN 215 HB2 0.07 0.07 0.02 -0.04 2.15 2.27 1b5qA1 GLN 215 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 1b5qA1 GLN 215 HG2 -0.48 0.22 0.01 -0.04 2.40 2.10 1b5qA1 GLN 215 HG3 -0.22 -0.11 0.01 -0.04 2.39 2.03 1b5qA1 GLN 215 HE21 -0.09 -0.05 -0.04 -0.04 6.97 6.75 1b5qA1 GLN 215 HE22 -0.32 0.06 -0.14 -0.04 7.69 7.25 1b5qA1 TYR 216 H -0.24 0.14 -0.31 -0.55 8.29 7.33 1b5qA1 TYR 216 HA -0.03 0.17 0.68 -0.75 4.56 4.63 1b5qA1 TYR 216 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 1b5qA1 TYR 216 HB3 -0.04 0.05 -0.14 -0.04 2.98 2.81 1b5qA1 TYR 216 HD2 -0.04 0.02 -0.16 -0.04 7.15 6.93 1b5qA1 TYR 216 HE2 -0.03 -0.05 -0.17 -0.04 6.85 6.56 1b5qA1 LEU 217 H -0.45 0.37 0.26 -0.55 8.37 8.00 1b5qA1 LEU 217 HA -0.18 0.12 0.90 -0.75 4.35 4.43 1b5qA1 LEU 217 HB2 -0.47 0.34 0.13 -0.04 1.64 1.60 1b5qA1 LEU 217 HB3 -0.20 -0.07 -0.09 -0.04 1.64 1.24 1b5qA1 LEU 217 HG -0.18 -0.08 0.00 -0.04 1.64 1.34 1b5qA1 LEU 217 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.44 1b5qA1 LEU 217 HD23 -0.35 -0.02 -0.04 -0.04 0.89 0.43 1b5qA1 LYS 218 H -0.07 0.04 0.18 -0.55 8.42 8.02 1b5qA1 LYS 218 HA -0.04 0.21 0.59 -0.75 4.32 4.32 1b5qA1 LYS 218 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.76 1b5qA1 LYS 218 HB3 -0.02 0.06 -0.05 -0.04 1.79 1.74 1b5qA1 LYS 218 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.44 1b5qA1 LYS 218 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1b5qA1 LYS 218 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1b5qA1 LYS 218 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1b5qA1 LYS 218 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1b5qA1 LYS 218 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1b5qA1 THR 219 H -0.03 0.27 0.18 -0.55 8.28 8.16 1b5qA1 THR 219 HA -0.01 0.13 1.09 -0.75 4.39 4.84 1b5qA1 THR 219 HB 0.00 0.09 -0.34 -0.04 4.32 4.03 1b5qA1 THR 219 HG23 -0.02 -0.00 -0.29 -0.04 1.22 0.86 1b5qA1 ASP 220 H 0.00 0.68 0.13 -0.55 8.40 8.66 1b5qA1 ASP 220 HA -0.00 0.06 0.46 -0.75 4.63 4.40 1b5qA1 ASP 220 HB2 0.00 0.17 0.12 -0.04 2.71 2.95 1b5qA1 ASP 220 HB3 0.00 -0.30 0.17 -0.04 2.70 2.54 1b5qA1 ASP 221 H -0.00 0.14 0.19 -0.55 8.40 8.17 1b5qA1 ASP 221 HA -0.00 0.23 0.51 -0.75 4.63 4.62 1b5qA1 ASP 221 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 1b5qA1 ASP 221 HB3 -0.00 0.08 0.10 -0.04 2.70 2.83 1b5qA1 LYS 222 H -0.00 -0.11 -0.22 -0.55 8.42 7.53 1b5qA1 LYS 222 HA -0.00 0.23 0.72 -0.75 4.32 4.51 1b5qA1 LYS 222 HB2 -0.00 -0.17 0.14 -0.04 1.87 1.80 1b5qA1 LYS 222 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 1b5qA1 LYS 222 HG2 -0.00 0.09 -0.13 -0.04 1.46 1.38 1b5qA1 LYS 222 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1b5qA1 LYS 222 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1b5qA1 LYS 222 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1b5qA1 LYS 222 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1b5qA1 LYS 222 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.92 1b5qA1 SER 223 H -0.00 -0.03 0.03 -0.55 8.46 7.91 1b5qA1 SER 223 HA -0.00 0.09 0.33 -0.75 4.49 4.16 1b5qA1 SER 223 HB2 0.00 -0.13 0.20 -0.04 3.95 3.98 1b5qA1 SER 223 HB3 0.00 -0.13 -0.04 -0.04 3.93 3.72 1b5qA1 GLY 224 H -0.00 0.20 -0.16 -0.55 8.43 7.93 1b5qA1 GLY 224 HA2 0.00 0.19 0.19 -0.51 4.01 3.88 1b5qA1 GLY 224 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 1b5qA1 LYS 225 H 0.00 -0.13 -0.30 -0.55 8.42 7.44 1b5qA1 LYS 225 HA 0.03 0.10 0.41 -0.75 4.32 4.12 1b5qA1 LYS 225 HB2 0.01 -0.12 0.04 -0.04 1.87 1.77 1b5qA1 LYS 225 HB3 0.03 0.14 -0.01 -0.04 1.79 1.90 1b5qA1 LYS 225 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1b5qA1 LYS 225 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.34 1b5qA1 LYS 225 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1b5qA1 LYS 225 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1b5qA1 LYS 225 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1b5qA1 LYS 225 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1b5qA1 ILE 226 H 0.07 0.09 0.16 -0.55 8.25 8.02 1b5qA1 ILE 226 HA -0.01 0.18 0.52 -0.75 4.18 4.11 1b5qA1 ILE 226 HB 0.02 -0.06 0.11 -0.04 1.89 1.92 1b5qA1 ILE 226 HG12 -0.06 0.08 -0.17 -0.04 1.49 1.30 1b5qA1 ILE 226 HG13 0.04 0.04 -0.05 -0.04 1.21 1.20 1b5qA1 ILE 226 HG23 -0.06 0.03 -0.11 -0.04 0.93 0.75 1b5qA1 ILE 226 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1b5qA1 VAL 227 H -0.02 0.82 0.46 -0.55 8.24 8.95 1b5qA1 VAL 227 HA -0.00 0.24 0.97 -0.75 4.13 4.58 1b5qA1 VAL 227 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 1b5qA1 VAL 227 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1b5qA1 VAL 227 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 1b5qA1 ASP 228 H -0.03 0.19 0.17 -0.55 8.40 8.18 1b5qA1 ASP 228 HA -0.02 0.12 0.53 -0.75 4.63 4.50 1b5qA1 ASP 228 HB2 -0.06 -0.10 0.34 -0.04 2.71 2.85 1b5qA1 ASP 228 HB3 -0.06 -0.00 0.19 -0.04 2.70 2.78 1b5qA1 PRO 229 HA -0.01 0.20 0.48 -0.51 4.44 4.60 1b5qA1 PRO 229 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1b5qA1 PRO 229 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1b5qA1 PRO 229 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1b5qA1 PRO 229 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1b5qA1 PRO 229 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 1b5qA1 PRO 229 HD3 -0.01 0.28 0.29 -0.04 3.65 4.17 1b5qA1 ARG 230 H -0.02 0.00 -0.39 -0.55 8.46 7.50 1b5qA1 ARG 230 HA -0.02 0.18 0.62 -0.75 4.34 4.37 1b5qA1 ARG 230 HB2 -0.00 -0.08 0.03 -0.04 1.90 1.81 1b5qA1 ARG 230 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1b5qA1 ARG 230 HG2 0.00 0.15 0.15 -0.04 1.67 1.93 1b5qA1 ARG 230 HG3 0.00 -0.13 0.06 -0.04 1.67 1.56 1b5qA1 ARG 230 HD2 0.03 -0.03 0.17 -0.04 3.22 3.35 1b5qA1 ARG 230 HD3 0.02 0.04 0.17 -0.04 3.22 3.40 1b5qA1 LEU 231 H -0.03 0.42 -0.35 -0.55 8.37 7.85 1b5qA1 LEU 231 HA -0.05 0.15 0.98 -0.75 4.35 4.67 1b5qA1 LEU 231 HB2 -0.06 -0.07 -0.05 -0.04 1.64 1.42 1b5qA1 LEU 231 HB3 -0.04 0.14 0.09 -0.04 1.64 1.78 1b5qA1 LEU 231 HG -0.04 -0.01 -0.41 -0.04 1.64 1.13 1b5qA1 LEU 231 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.69 1b5qA1 LEU 231 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1b5qA1 GLN 232 H -0.08 0.79 0.25 -0.55 8.47 8.88 1b5qA1 GLN 232 HA -0.03 0.18 1.01 -0.75 4.36 4.76 1b5qA1 GLN 232 HB2 -0.11 -0.10 0.15 -0.04 2.15 2.05 1b5qA1 GLN 232 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.97 1b5qA1 GLN 232 HG2 -0.07 -0.01 -0.46 -0.04 2.40 1.82 1b5qA1 GLN 232 HG3 -0.08 -0.06 -0.12 -0.04 2.39 2.10 1b5qA1 GLN 232 HE21 0.00 -0.15 0.03 -0.04 6.97 6.81 1b5qA1 GLN 232 HE22 -0.02 0.69 -0.08 -0.04 7.69 8.25 1b5qA1 LEU 233 H -0.03 0.17 0.07 -0.55 8.37 8.03 1b5qA1 LEU 233 HA -0.08 0.02 0.60 -0.75 4.35 4.13 1b5qA1 LEU 233 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 1b5qA1 LEU 233 HB3 -0.04 0.02 0.09 -0.04 1.64 1.68 1b5qA1 LEU 233 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 1b5qA1 LEU 233 HD13 0.02 0.02 -0.19 -0.04 0.93 0.75 1b5qA1 LEU 233 HD23 -0.07 -0.04 -0.30 -0.04 0.89 0.45 1b5qA1 ASN 234 H -0.10 0.59 0.04 -0.55 8.53 8.52 1b5qA1 ASN 234 HA -0.09 0.20 0.19 -0.75 4.76 4.31 1b5qA1 ASN 234 HB2 -0.01 0.16 0.03 -0.04 2.88 3.01 1b5qA1 ASN 234 HB3 -0.01 -0.06 0.20 -0.04 2.79 2.88 1b5qA1 ASN 234 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.91 1b5qA1 ASN 234 HD22 0.00 0.08 -0.25 -0.04 7.74 7.54 1b5qA1 LYS 235 H -0.11 0.85 -0.15 -0.55 8.42 8.45 1b5qA1 LYS 235 HA -0.02 0.08 0.76 -0.75 4.32 4.39 1b5qA1 LYS 235 HB2 -0.10 -0.02 0.02 -0.04 1.87 1.73 1b5qA1 LYS 235 HB3 -0.06 -0.08 -0.12 -0.04 1.79 1.49 1b5qA1 LYS 235 HG2 -0.03 0.22 -0.50 -0.04 1.46 1.11 1b5qA1 LYS 235 HG3 -0.06 -0.01 -0.12 -0.04 1.46 1.23 1b5qA1 LYS 235 HD2 0.14 -0.09 -0.10 -0.04 1.69 1.60 1b5qA1 LYS 235 HD3 0.04 0.02 -0.01 -0.04 1.68 1.70 1b5qA1 LYS 235 HE2 0.05 0.09 -0.10 -0.04 2.99 2.99 1b5qA1 LYS 235 HE3 0.14 0.01 -0.08 -0.04 2.99 3.01 1b5qA1 VAL 236 H -0.03 0.16 0.00 -0.55 8.24 7.83 1b5qA1 VAL 236 HA -0.15 0.06 0.69 -0.75 4.13 3.98 1b5qA1 VAL 236 HB 0.03 -0.13 0.20 -0.04 2.12 2.18 1b5qA1 VAL 236 HG13 0.14 0.04 -0.19 -0.04 0.97 0.92 1b5qA1 VAL 236 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.83 1b5qA1 VAL 237 H -0.07 0.13 0.06 -0.55 8.24 7.80 1b5qA1 VAL 237 HA -0.02 0.12 0.39 -0.75 4.13 3.87 1b5qA1 VAL 237 HB -0.06 -0.05 0.06 -0.04 2.12 2.03 1b5qA1 VAL 237 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.65 1b5qA1 VAL 237 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1b5qA1 ARG 238 H -0.02 0.58 0.45 -0.55 8.46 8.92 1b5qA1 ARG 238 HA -0.03 0.34 1.05 -0.75 4.34 4.95 1b5qA1 ARG 238 HB2 -0.01 -0.00 -0.04 -0.04 1.90 1.80 1b5qA1 ARG 238 HB3 -0.01 0.05 0.15 -0.04 1.80 1.94 1b5qA1 ARG 238 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 1b5qA1 ARG 238 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1b5qA1 ARG 238 HD2 0.03 0.14 -0.24 -0.04 3.22 3.11 1b5qA1 ARG 238 HD3 0.05 -0.12 -0.07 -0.04 3.22 3.03 1b5qA1 GLU 239 H -0.06 0.21 0.30 -0.55 8.60 8.50 1b5qA1 GLU 239 HA -0.13 0.31 0.82 -0.75 4.29 4.53 1b5qA1 GLU 239 HB2 -0.04 0.03 -0.18 -0.04 2.09 1.86 1b5qA1 GLU 239 HB3 -0.03 -0.13 0.05 -0.04 1.99 1.84 1b5qA1 GLU 239 HG2 -0.04 0.01 -0.29 -0.04 2.34 1.99 1b5qA1 GLU 239 HG3 -0.04 0.11 0.02 -0.04 2.34 2.39 1b5qA1 ILE 240 H -0.21 0.81 0.26 -0.55 8.25 8.56 1b5qA1 ILE 240 HA -0.03 0.21 1.12 -0.75 4.18 4.73 1b5qA1 ILE 240 HB -0.47 -0.01 0.07 -0.04 1.89 1.44 1b5qA1 ILE 240 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.31 1b5qA1 ILE 240 HG13 -0.25 -0.12 -0.50 -0.04 1.21 0.31 1b5qA1 ILE 240 HG23 0.13 0.00 -0.22 -0.04 0.93 0.80 1b5qA1 ILE 240 HD13 -0.20 -0.01 -0.15 -0.04 0.88 0.48 1b5qA1 LYS 241 H 0.05 0.69 0.36 -0.55 8.42 8.96 1b5qA1 LYS 241 HA 0.07 0.28 1.06 -0.75 4.32 4.98 1b5qA1 LYS 241 HB2 0.02 -0.10 0.14 -0.04 1.87 1.88 1b5qA1 LYS 241 HB3 -0.02 0.06 0.08 -0.04 1.79 1.87 1b5qA1 LYS 241 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.36 1b5qA1 LYS 241 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1b5qA1 LYS 241 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1b5qA1 LYS 241 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.60 1b5qA1 LYS 241 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1b5qA1 LYS 241 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.84 1b5qA1 TYR 242 H -0.27 0.62 0.41 -0.55 8.29 8.51 1b5qA1 TYR 242 HA 0.01 0.23 1.14 -0.75 4.56 5.17 1b5qA1 TYR 242 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 1b5qA1 TYR 242 HB3 0.04 -0.02 -0.14 -0.04 2.98 2.82 1b5qA1 TYR 242 HD2 0.08 -0.05 -0.22 -0.04 7.15 6.91 1b5qA1 TYR 242 HE2 0.12 -0.03 -0.17 -0.04 6.85 6.73 1b5qA1 SER 243 H 0.09 0.68 0.43 -0.55 8.46 9.12 1b5qA1 SER 243 HA -0.04 0.15 0.72 -0.75 4.49 4.57 1b5qA1 SER 243 HB2 -0.02 0.01 0.19 -0.04 3.95 4.09 1b5qA1 SER 243 HB3 -0.04 0.07 -0.13 -0.04 3.93 3.79 1b5qA1 PRO 244 HA 0.05 0.08 0.43 -0.51 4.44 4.49 1b5qA1 PRO 244 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1b5qA1 PRO 244 HB3 0.03 0.03 0.13 -0.04 2.02 2.18 1b5qA1 PRO 244 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1b5qA1 PRO 244 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 1b5qA1 PRO 244 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 1b5qA1 PRO 244 HD3 -0.01 0.15 0.29 -0.04 3.65 4.04 1b5qA1 GLY 245 H -0.00 -0.03 -0.30 -0.55 8.43 7.55 1b5qA1 GLY 245 HA2 -0.02 0.24 0.86 -0.51 4.01 4.58 1b5qA1 GLY 245 HA3 -0.02 -0.05 0.27 -0.51 4.01 3.70 1b5qA1 GLY 246 H -0.01 0.15 0.01 -0.55 8.43 8.03 1b5qA1 GLY 246 HA2 -0.14 0.26 0.47 -0.51 4.01 4.09 1b5qA1 GLY 246 HA3 -0.05 0.04 0.51 -0.51 4.01 3.99 1b5qA1 VAL 247 H -0.02 0.63 0.33 -0.55 8.24 8.62 1b5qA1 VAL 247 HA 0.06 0.23 1.07 -0.75 4.13 4.74 1b5qA1 VAL 247 HB 0.07 0.07 0.01 -0.04 2.12 2.23 1b5qA1 VAL 247 HG13 0.04 0.01 -0.36 -0.04 0.97 0.61 1b5qA1 VAL 247 HG23 0.02 -0.02 -0.46 -0.04 0.95 0.44 1b5qA1 THR 248 H 0.05 0.76 0.41 -0.55 8.28 8.95 1b5qA1 THR 248 HA 0.04 0.30 1.06 -0.75 4.39 5.04 1b5qA1 THR 248 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 1b5qA1 THR 248 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1b5qA1 VAL 249 H 0.08 0.67 0.35 -0.55 8.24 8.79 1b5qA1 VAL 249 HA 0.01 0.30 1.10 -0.75 4.13 4.79 1b5qA1 VAL 249 HB 0.10 -0.05 0.04 -0.04 2.12 2.18 1b5qA1 VAL 249 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1b5qA1 VAL 249 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 1b5qA1 LYS 250 H 0.00 0.66 0.36 -0.55 8.42 8.90 1b5qA1 LYS 250 HA 0.04 0.31 1.13 -0.75 4.32 5.04 1b5qA1 LYS 250 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 1b5qA1 LYS 250 HB3 -0.01 0.12 0.05 -0.04 1.79 1.91 1b5qA1 LYS 250 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.29 1b5qA1 LYS 250 HG3 -0.01 -0.03 -0.18 -0.04 1.46 1.21 1b5qA1 LYS 250 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1b5qA1 LYS 250 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.62 1b5qA1 LYS 250 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1b5qA1 LYS 250 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1b5qA1 THR 251 H 0.06 0.55 0.13 -0.55 8.28 8.47 1b5qA1 THR 251 HA 0.02 0.23 0.96 -0.75 4.39 4.85 1b5qA1 THR 251 HB 0.04 -0.16 -0.01 -0.04 4.32 4.15 1b5qA1 THR 251 HG23 0.11 0.02 -0.40 -0.04 1.22 0.90 1b5qA1 GLU 252 H 0.02 0.51 0.28 -0.55 8.60 8.86 1b5qA1 GLU 252 HA 0.01 0.11 0.36 -0.75 4.29 4.02 1b5qA1 GLU 252 HB2 0.03 0.11 0.17 -0.04 2.09 2.37 1b5qA1 GLU 252 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 1b5qA1 GLU 252 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.32 1b5qA1 GLU 252 HG3 0.02 0.04 0.11 -0.04 2.34 2.46 1b5qA1 ASP 253 H 0.02 -0.01 -0.24 -0.55 8.40 7.63 1b5qA1 ASP 253 HA 0.01 0.18 0.62 -0.75 4.63 4.68 1b5qA1 ASP 253 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1b5qA1 ASP 253 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 1b5qA1 ASN 254 H 0.00 0.61 -0.56 -0.55 8.53 8.04 1b5qA1 ASN 254 HA -0.02 0.12 0.30 -0.75 4.76 4.41 1b5qA1 ASN 254 HB2 -0.02 0.21 0.10 -0.04 2.88 3.13 1b5qA1 ASN 254 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 1b5qA1 ASN 254 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.90 1b5qA1 ASN 254 HD22 -0.01 0.04 -0.18 -0.04 7.74 7.56 1b5qA1 SER 255 H -0.01 -0.03 -0.35 -0.55 8.46 7.53 1b5qA1 SER 255 HA -0.18 0.10 0.43 -0.75 4.49 4.09 1b5qA1 SER 255 HB2 0.07 -0.13 -0.02 -0.04 3.95 3.83 1b5qA1 SER 255 HB3 -0.56 0.06 -0.03 -0.04 3.93 3.36 1b5qA1 VAL 256 H -0.41 0.22 0.22 -0.55 8.24 7.72 1b5qA1 VAL 256 HA -0.11 0.25 1.09 -0.75 4.13 4.61 1b5qA1 VAL 256 HB -0.13 -0.05 0.09 -0.04 2.12 1.99 1b5qA1 VAL 256 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.69 1b5qA1 VAL 256 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.71 1b5qA1 TYR 257 H 0.11 0.67 0.37 -0.55 8.29 8.89 1b5qA1 TYR 257 HA -0.01 0.18 0.98 -0.75 4.56 4.96 1b5qA1 TYR 257 HB2 -0.02 -0.04 -0.01 -0.04 3.06 2.95 1b5qA1 TYR 257 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.97 1b5qA1 TYR 257 HD2 -0.02 0.09 -0.12 -0.04 7.15 7.05 1b5qA1 TYR 257 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.62 1b5qA1 SER 258 H 0.11 0.22 0.23 -0.55 8.46 8.47 1b5qA1 SER 258 HA 0.04 0.31 1.09 -0.75 4.49 5.18 1b5qA1 SER 258 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1b5qA1 SER 258 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1b5qA1 ALA 259 H 0.01 0.63 0.36 -0.55 8.40 8.86 1b5qA1 ALA 259 HA 0.02 0.08 0.59 -0.75 4.34 4.27 1b5qA1 ALA 259 HB3 0.03 0.06 -0.19 -0.04 1.41 1.27 1b5qA1 ASP 260 H 0.01 0.55 0.37 -0.55 8.40 8.79 1b5qA1 ASP 260 HA -0.18 0.12 0.84 -0.75 4.63 4.65 1b5qA1 ASP 260 HB2 0.13 0.12 0.19 -0.04 2.71 3.11 1b5qA1 ASP 260 HB3 -0.27 0.05 0.12 -0.04 2.70 2.57 1b5qA1 TYR 261 H 0.06 0.29 0.24 -0.55 8.29 8.34 1b5qA1 TYR 261 HA 0.05 0.26 0.75 -0.75 4.56 4.87 1b5qA1 TYR 261 HB2 -0.06 -0.09 -0.07 -0.04 3.06 2.80 1b5qA1 TYR 261 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.95 1b5qA1 TYR 261 HD2 0.09 0.02 -0.07 -0.04 7.15 7.15 1b5qA1 TYR 261 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 1b5qA1 VAL 262 H 0.16 0.56 0.30 -0.55 8.24 8.72 1b5qA1 VAL 262 HA 0.02 0.26 0.89 -0.75 4.13 4.56 1b5qA1 VAL 262 HB 0.02 -0.01 -0.16 -0.04 2.12 1.93 1b5qA1 VAL 262 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1b5qA1 VAL 262 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 1b5qA1 MET 263 H -0.03 0.73 0.35 -0.55 8.47 8.98 1b5qA1 MET 263 HA -0.04 0.19 0.75 -0.75 4.52 4.67 1b5qA1 MET 263 HB2 -0.07 0.05 -0.14 -0.04 2.15 1.96 1b5qA1 MET 263 HB3 -0.05 -0.04 0.13 -0.04 2.03 2.03 1b5qA1 MET 263 HG2 -0.06 -0.05 -0.18 -0.04 2.63 2.31 1b5qA1 MET 263 HG3 -0.04 -0.06 -0.44 -0.04 2.56 1.98 1b5qA1 MET 263 HE3 -0.14 0.01 -0.28 -0.04 2.10 1.65 1b5qA1 VAL 264 H -0.22 0.94 0.23 -0.55 8.24 8.64 1b5qA1 VAL 264 HA -0.02 -0.02 0.86 -0.75 4.13 4.19 1b5qA1 VAL 264 HB -0.21 0.11 0.22 -0.04 2.12 2.20 1b5qA1 VAL 264 HG13 0.19 -0.03 -0.07 -0.04 0.97 1.03 1b5qA1 VAL 264 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 1b5qA1 SER 265 H 0.02 0.55 0.34 -0.55 8.46 8.82 1b5qA1 SER 265 HA 0.09 0.42 1.05 -0.75 4.49 5.29 1b5qA1 SER 265 HB2 0.04 -0.25 -0.07 -0.04 3.95 3.63 1b5qA1 SER 265 HB3 0.01 0.05 -0.23 -0.04 3.93 3.72 1b5qA1 ALA 266 H 0.08 0.08 -0.00 -0.55 8.40 8.01 1b5qA1 ALA 266 HA 0.03 -0.07 0.44 -0.75 4.34 3.99 1b5qA1 ALA 266 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 1b5qA1 SER 267 H 0.04 0.11 0.18 -0.55 8.46 8.24 1b5qA1 SER 267 HA 0.07 0.02 0.39 -0.75 4.49 4.21 1b5qA1 SER 267 HB2 0.06 -0.06 0.08 -0.04 3.95 3.99 1b5qA1 SER 267 HB3 0.14 0.02 0.18 -0.04 3.93 4.22 1b5qA1 LEU 268 H -0.40 0.04 0.11 -0.55 8.37 7.57 1b5qA1 LEU 268 HA -0.42 0.18 0.37 -0.75 4.35 3.74 1b5qA1 LEU 268 HB2 -0.52 -0.00 0.06 -0.04 1.64 1.14 1b5qA1 LEU 268 HB3 -0.14 -0.12 0.05 -0.04 1.64 1.39 1b5qA1 LEU 268 HG -0.11 0.02 -0.33 -0.04 1.64 1.19 1b5qA1 LEU 268 HD13 -0.19 0.09 0.01 -0.04 0.93 0.80 1b5qA1 LEU 268 HD23 0.14 0.03 -0.33 -0.04 0.89 0.68 1b5qA1 GLY 269 H -0.03 0.01 -0.25 -0.55 8.43 7.62 1b5qA1 GLY 269 HA2 0.02 0.10 0.29 -0.51 4.01 3.91 1b5qA1 GLY 269 HA3 0.07 0.26 0.21 -0.51 4.01 4.03 1b5qA1 VAL 270 H 0.00 0.02 -0.50 -0.55 8.24 7.21 1b5qA1 VAL 270 HA 0.02 0.10 0.29 -0.75 4.13 3.78 1b5qA1 VAL 270 HB 0.01 0.05 -0.07 -0.04 2.12 2.07 1b5qA1 VAL 270 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 1b5qA1 VAL 270 HG23 -0.00 0.07 -0.27 -0.04 0.95 0.70 1b5qA1 LEU 271 H -0.05 0.45 -0.27 -0.55 8.37 7.95 1b5qA1 LEU 271 HA 0.05 -0.03 0.31 -0.75 4.35 3.93 1b5qA1 LEU 271 HB2 -0.16 0.08 0.08 -0.04 1.64 1.61 1b5qA1 LEU 271 HB3 -0.14 -0.00 -0.03 -0.04 1.64 1.42 1b5qA1 LEU 271 HG 0.05 0.01 -0.14 -0.04 1.64 1.52 1b5qA1 LEU 271 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1b5qA1 LEU 271 HD23 0.23 -0.02 -0.07 -0.04 0.89 0.99 1b5qA1 GLN 272 H -0.11 0.50 -0.25 -0.55 8.47 8.07 1b5qA1 GLN 272 HA -0.52 0.03 0.52 -0.75 4.36 3.64 1b5qA1 GLN 272 HB2 -0.01 0.05 0.09 -0.04 2.15 2.23 1b5qA1 GLN 272 HB3 0.08 -0.06 0.05 -0.04 2.02 2.05 1b5qA1 GLN 272 HG2 -0.64 -0.01 -0.15 -0.04 2.40 1.56 1b5qA1 GLN 272 HG3 -0.25 0.08 -0.07 -0.04 2.39 2.10 1b5qA1 GLN 272 HE21 0.02 0.11 0.04 -0.04 6.97 7.10 1b5qA1 GLN 272 HE22 -0.10 0.46 0.15 -0.04 7.69 8.15 1b5qA1 SER 273 H 0.02 0.31 -0.47 -0.55 8.46 7.78 1b5qA1 SER 273 HA 0.09 0.15 0.61 -0.75 4.49 4.58 1b5qA1 SER 273 HB2 0.01 -0.07 0.11 -0.04 3.95 3.96 1b5qA1 SER 273 HB3 0.02 0.09 0.07 -0.04 3.93 4.08 1b5qA1 ASP 274 H 0.09 0.30 -0.22 -0.55 8.40 8.01 1b5qA1 ASP 274 HA 0.09 0.04 0.30 -0.75 4.63 4.31 1b5qA1 ASP 274 HB2 0.05 0.28 -0.38 -0.04 2.71 2.62 1b5qA1 ASP 274 HB3 0.04 -0.09 0.17 -0.04 2.70 2.78 1b5qA1 LEU 275 H 0.03 0.15 -0.32 -0.55 8.37 7.68 1b5qA1 LEU 275 HA 0.00 0.06 0.46 -0.75 4.35 4.12 1b5qA1 LEU 275 HB2 0.00 0.03 0.07 -0.04 1.64 1.71 1b5qA1 LEU 275 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 1b5qA1 LEU 275 HG 0.04 0.09 -0.15 -0.04 1.64 1.58 1b5qA1 LEU 275 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1b5qA1 LEU 275 HD23 0.14 0.00 -0.04 -0.04 0.89 0.95 1b5qA1 ILE 276 H 0.02 0.06 -0.24 -0.55 8.25 7.54 1b5qA1 ILE 276 HA -0.08 0.28 0.90 -0.75 4.18 4.53 1b5qA1 ILE 276 HB -0.07 -0.03 -0.05 -0.04 1.89 1.70 1b5qA1 ILE 276 HG12 -0.06 0.23 -0.26 -0.04 1.49 1.35 1b5qA1 ILE 276 HG13 -0.00 -0.10 -0.21 -0.04 1.21 0.85 1b5qA1 ILE 276 HG23 -0.52 -0.03 -0.49 -0.04 0.93 -0.15 1b5qA1 ILE 276 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 1b5qA1 GLN 277 H -0.10 0.81 0.18 -0.55 8.47 8.82 1b5qA1 GLN 277 HA 0.03 0.12 0.73 -0.75 4.36 4.48 1b5qA1 GLN 277 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 1b5qA1 GLN 277 HB3 -0.05 -0.03 0.26 -0.04 2.02 2.17 1b5qA1 GLN 277 HG2 0.02 -0.00 -0.57 -0.04 2.40 1.81 1b5qA1 GLN 277 HG3 0.04 0.00 -0.02 -0.04 2.39 2.37 1b5qA1 GLN 277 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.84 1b5qA1 GLN 277 HE22 0.02 0.04 -0.08 -0.04 7.69 7.63 1b5qA1 PHE 278 H 0.26 0.15 0.17 -0.55 8.34 8.37 1b5qA1 PHE 278 HA 0.12 0.24 0.88 -0.75 4.62 5.11 1b5qA1 PHE 278 HB2 0.09 -0.17 0.12 -0.04 3.15 3.15 1b5qA1 PHE 278 HB3 0.25 0.18 -0.04 -0.04 3.06 3.42 1b5qA1 PHE 278 HD2 0.03 0.05 -0.01 -0.04 7.28 7.30 1b5qA1 PHE 278 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 1b5qA1 PHE 278 HZ 0.11 -0.05 -0.10 -0.04 7.32 7.24 1b5qA1 LYS 279 H 0.24 0.60 0.29 -0.55 8.42 8.99 1b5qA1 LYS 279 HA 0.04 -0.08 0.73 -0.75 4.32 4.26 1b5qA1 LYS 279 HB2 0.02 -0.00 -0.28 -0.04 1.87 1.57 1b5qA1 LYS 279 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.86 1b5qA1 LYS 279 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.33 1b5qA1 LYS 279 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1b5qA1 LYS 279 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.55 1b5qA1 LYS 279 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1b5qA1 LYS 279 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1b5qA1 LYS 279 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1b5qA1 PRO 280 HA -0.03 0.04 0.40 -0.51 4.44 4.33 1b5qA1 PRO 280 HB2 -0.02 0.09 0.00 -0.04 2.28 2.31 1b5qA1 PRO 280 HB3 -0.08 -0.02 0.13 -0.04 2.02 2.00 1b5qA1 PRO 280 HG2 -0.16 0.07 -0.08 -0.04 2.03 1.82 1b5qA1 PRO 280 HG3 -0.19 -0.01 0.07 -0.04 2.03 1.87 1b5qA1 PRO 280 HD2 -1.58 0.10 0.28 -0.04 3.68 2.45 1b5qA1 PRO 280 HD3 -0.43 0.11 0.37 -0.04 3.65 3.67 1b5qA1 LYS 281 H 0.04 0.01 0.12 -0.55 8.42 8.04 1b5qA1 LYS 281 HA 0.14 0.12 0.35 -0.75 4.32 4.17 1b5qA1 LYS 281 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 1b5qA1 LYS 281 HB3 0.03 0.09 0.06 -0.04 1.79 1.92 1b5qA1 LYS 281 HG2 0.07 0.08 0.12 -0.04 1.46 1.68 1b5qA1 LYS 281 HG3 0.04 -0.07 0.14 -0.04 1.46 1.53 1b5qA1 LYS 281 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1b5qA1 LYS 281 HD3 0.03 0.02 0.04 -0.04 1.68 1.74 1b5qA1 LYS 281 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1b5qA1 LYS 281 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1b5qA1 LEU 282 H 0.00 0.06 0.16 -0.55 8.37 8.05 1b5qA1 LEU 282 HA -0.10 0.12 0.46 -0.75 4.35 4.07 1b5qA1 LEU 282 HB2 -0.25 -0.05 0.06 -0.04 1.64 1.36 1b5qA1 LEU 282 HB3 -0.42 0.02 0.05 -0.04 1.64 1.25 1b5qA1 LEU 282 HG -0.45 -0.06 0.09 -0.04 1.64 1.18 1b5qA1 LEU 282 HD13 -0.78 0.01 -0.04 -0.04 0.93 0.09 1b5qA1 LEU 282 HD23 -0.59 0.02 -0.02 -0.04 0.89 0.27 1b5qA1 PRO 283 HA -0.09 0.12 0.42 -0.51 4.44 4.38 1b5qA1 PRO 283 HB2 -0.48 -0.16 -0.01 -0.04 2.28 1.59 1b5qA1 PRO 283 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 1b5qA1 PRO 283 HG2 -0.71 0.03 0.10 -0.04 2.03 1.40 1b5qA1 PRO 283 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 1b5qA1 PRO 283 HD2 -0.31 0.12 0.23 -0.04 3.68 3.68 1b5qA1 PRO 283 HD3 -0.04 0.26 0.16 -0.04 3.65 3.99 1b5qA1 THR 284 H -0.04 0.17 0.17 -0.55 8.28 8.03 1b5qA1 THR 284 HA -0.07 0.11 0.37 -0.75 4.39 4.05 1b5qA1 THR 284 HB 0.06 -0.03 0.13 -0.04 4.32 4.44 1b5qA1 THR 284 HG23 0.04 0.02 -0.08 -0.04 1.22 1.15 1b5qA1 TRP 285 H 0.09 0.10 -0.15 -0.55 7.97 7.46 1b5qA1 TRP 285 HA -0.01 0.06 0.36 -0.75 4.62 4.29 1b5qA1 TRP 285 HB2 -0.02 0.05 0.04 -0.04 3.23 3.26 1b5qA1 TRP 285 HB3 0.00 -0.02 0.08 -0.04 3.23 3.25 1b5qA1 TRP 285 HD1 -0.01 -0.06 0.02 -0.04 7.22 7.14 1b5qA1 TRP 285 HE1 -0.02 0.01 0.02 -0.04 10.20 10.16 1b5qA1 TRP 285 HE3 -0.12 -0.06 -0.33 -0.04 7.59 7.03 1b5qA1 TRP 285 HZ2 -0.07 0.02 0.01 -0.04 7.44 7.35 1b5qA1 TRP 285 HZ3 -0.19 0.26 0.06 -0.04 7.13 7.21 1b5qA1 TRP 285 HH2 -0.13 0.24 -0.16 -0.04 7.19 7.10 1b5qA1 LYS 286 H -1.20 0.19 -0.36 -0.55 8.42 6.49 1b5qA1 LYS 286 HA -0.65 0.16 0.42 -0.75 4.32 3.50 1b5qA1 LYS 286 HB2 -2.13 0.02 0.03 -0.04 1.87 -0.26 1b5qA1 LYS 286 HB3 -0.95 0.10 0.07 -0.04 1.79 0.97 1b5qA1 LYS 286 HG2 -0.68 -0.02 -0.05 -0.04 1.46 0.67 1b5qA1 LYS 286 HG3 -0.59 -0.04 -0.29 -0.04 1.46 0.50 1b5qA1 LYS 286 HD2 -0.82 -0.04 -0.06 -0.04 1.69 0.73 1b5qA1 LYS 286 HD3 -0.58 -0.05 0.03 -0.04 1.68 1.04 1b5qA1 LYS 286 HE2 -0.58 -0.07 -0.04 -0.04 2.99 2.26 1b5qA1 LYS 286 HE3 -0.48 -0.07 -0.08 -0.04 2.99 2.32 1b5qA1 VAL 287 H -0.34 0.49 -0.10 -0.55 8.24 7.74 1b5qA1 VAL 287 HA -0.13 0.06 0.37 -0.75 4.13 3.67 1b5qA1 VAL 287 HB -0.07 0.02 0.10 -0.04 2.12 2.13 1b5qA1 VAL 287 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.97 1b5qA1 VAL 287 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 1b5qA1 ARG 288 H -0.03 0.61 -0.22 -0.55 8.46 8.26 1b5qA1 ARG 288 HA 0.09 0.06 0.38 -0.75 4.34 4.12 1b5qA1 ARG 288 HB2 0.07 0.05 0.08 -0.04 1.90 2.06 1b5qA1 ARG 288 HB3 0.07 -0.04 -0.00 -0.04 1.80 1.78 1b5qA1 ARG 288 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.58 1b5qA1 ARG 288 HG3 0.03 0.18 0.03 -0.04 1.67 1.87 1b5qA1 ARG 288 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1b5qA1 ARG 288 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1b5qA1 ALA 289 H -0.02 0.42 -0.21 -0.55 8.40 8.03 1b5qA1 ALA 289 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1b5qA1 ALA 289 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 1b5qA1 ILE 290 H -0.17 0.54 -0.28 -0.55 8.25 7.80 1b5qA1 ILE 290 HA -0.22 -0.02 0.36 -0.75 4.18 3.55 1b5qA1 ILE 290 HB -0.32 0.10 0.13 -0.04 1.89 1.76 1b5qA1 ILE 290 HG12 -0.37 -0.07 -0.03 -0.04 1.49 0.98 1b5qA1 ILE 290 HG13 -0.37 0.21 0.01 -0.04 1.21 1.01 1b5qA1 ILE 290 HG23 -0.62 -0.01 -0.29 -0.04 0.93 -0.03 1b5qA1 ILE 290 HD13 -0.40 -0.03 -0.11 -0.04 0.88 0.30 1b5qA1 TYR 291 H 0.02 0.48 -0.10 -0.55 8.29 8.13 1b5qA1 TYR 291 HA -0.00 0.11 0.65 -0.75 4.56 4.57 1b5qA1 TYR 291 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 1b5qA1 TYR 291 HB3 -0.00 -0.06 0.05 -0.04 2.98 2.92 1b5qA1 TYR 291 HD2 -0.02 0.08 0.06 -0.04 7.15 7.22 1b5qA1 TYR 291 HE2 -0.01 0.02 0.07 -0.04 6.85 6.89 1b5qA1 GLN 292 H 0.08 0.43 -0.23 -0.55 8.47 8.20 1b5qA1 GLN 292 HA 0.07 0.06 0.72 -0.75 4.36 4.46 1b5qA1 GLN 292 HB2 0.07 0.09 0.10 -0.04 2.15 2.37 1b5qA1 GLN 292 HB3 0.07 -0.11 -0.03 -0.04 2.02 1.91 1b5qA1 GLN 292 HG2 0.07 -0.04 -0.01 -0.04 2.40 2.38 1b5qA1 GLN 292 HG3 0.08 0.18 0.04 -0.04 2.39 2.64 1b5qA1 GLN 292 HE21 0.07 -0.07 -0.05 -0.04 6.97 6.89 1b5qA1 GLN 292 HE22 0.07 0.02 -0.08 -0.04 7.69 7.66 1b5qA1 PHE 293 H 0.13 0.33 -0.20 -0.55 8.34 8.05 1b5qA1 PHE 293 HA -0.09 0.02 0.58 -0.75 4.62 4.38 1b5qA1 PHE 293 HB2 -0.12 0.13 0.12 -0.04 3.15 3.24 1b5qA1 PHE 293 HB3 -0.09 -0.03 0.01 -0.04 3.06 2.91 1b5qA1 PHE 293 HD2 -0.18 -0.03 -0.01 -0.04 7.28 7.02 1b5qA1 PHE 293 HE2 -1.10 -0.10 -0.11 -0.04 7.38 6.03 1b5qA1 PHE 293 HZ -0.47 -0.05 -0.13 -0.04 7.32 6.64 1b5qA1 ASP 294 H -0.61 0.32 0.31 -0.55 8.40 7.88 1b5qA1 ASP 294 HA -0.04 0.29 0.95 -0.75 4.63 5.08 1b5qA1 ASP 294 HB2 -0.22 0.14 0.15 -0.04 2.71 2.74 1b5qA1 ASP 294 HB3 -0.08 -0.07 -0.19 -0.04 2.70 2.31 1b5qA1 MET 295 H 0.01 0.31 0.10 -0.55 8.47 8.34 1b5qA1 MET 295 HA 0.04 0.00 0.78 -0.75 4.52 4.58 1b5qA1 MET 295 HB2 0.02 -0.03 -0.10 -0.04 2.15 2.00 1b5qA1 MET 295 HB3 0.06 0.12 0.17 -0.04 2.03 2.33 1b5qA1 MET 295 HG2 0.08 0.19 -0.06 -0.04 2.63 2.81 1b5qA1 MET 295 HG3 0.05 0.06 -0.15 -0.04 2.56 2.48 1b5qA1 MET 295 HE3 0.09 0.05 -0.43 -0.04 2.10 1.77 1b5qA1 ALA 296 H -0.06 0.54 0.23 -0.55 8.40 8.56 1b5qA1 ALA 296 HA -0.10 0.13 0.67 -0.75 4.34 4.28 1b5qA1 ALA 296 HB3 -0.19 0.04 0.03 -0.04 1.41 1.25 1b5qA1 VAL 297 H -0.14 0.28 0.28 -0.55 8.24 8.11 1b5qA1 VAL 297 HA -0.10 0.01 0.92 -0.75 4.13 4.21 1b5qA1 VAL 297 HB -0.08 -0.09 0.08 -0.04 2.12 1.99 1b5qA1 VAL 297 HG13 0.16 0.00 -0.17 -0.04 0.97 0.92 1b5qA1 VAL 297 HG23 -0.12 0.04 -0.14 -0.04 0.95 0.70 1b5qA1 TYR 298 H 0.03 0.24 0.09 -0.55 8.29 8.09 1b5qA1 TYR 298 HA 0.00 0.19 0.88 -0.75 4.56 4.88 1b5qA1 TYR 298 HB2 -0.17 0.02 -0.14 -0.04 3.06 2.72 1b5qA1 TYR 298 HB3 -0.06 -0.05 0.13 -0.04 2.98 2.96 1b5qA1 TYR 298 HD2 0.17 -0.02 -0.15 -0.04 7.15 7.12 1b5qA1 TYR 298 HE2 0.11 0.17 -0.05 -0.04 6.85 7.04 1b5qA1 THR 299 H -0.05 0.81 0.34 -0.55 8.28 8.84 1b5qA1 THR 299 HA 0.24 0.15 1.03 -0.75 4.39 5.05 1b5qA1 THR 299 HB -0.00 -0.09 0.13 -0.04 4.32 4.32 1b5qA1 THR 299 HG23 0.09 0.06 -0.13 -0.04 1.22 1.19 1b5qA1 LYS 300 H 0.22 0.23 0.19 -0.55 8.42 8.51 1b5qA1 LYS 300 HA -0.11 0.10 0.62 -0.75 4.32 4.18 1b5qA1 LYS 300 HB2 0.30 0.05 0.27 -0.04 1.87 2.44 1b5qA1 LYS 300 HB3 -0.09 0.00 0.03 -0.04 1.79 1.69 1b5qA1 LYS 300 HG2 0.30 -0.03 -0.09 -0.04 1.46 1.59 1b5qA1 LYS 300 HG3 0.37 -0.08 -0.17 -0.04 1.46 1.54 1b5qA1 LYS 300 HD2 0.52 -0.05 -0.10 -0.04 1.69 2.02 1b5qA1 LYS 300 HD3 0.44 0.17 -0.10 -0.04 1.68 2.15 1b5qA1 LYS 300 HE2 0.35 0.09 -0.14 -0.04 2.99 3.24 1b5qA1 LYS 300 HE3 0.46 -0.02 -0.01 -0.04 2.99 3.37 1b5qA1 ILE 301 H -0.21 0.71 0.38 -0.55 8.25 8.58 1b5qA1 ILE 301 HA -0.06 0.34 1.00 -0.75 4.18 4.71 1b5qA1 ILE 301 HB -0.15 0.01 0.26 -0.04 1.89 1.97 1b5qA1 ILE 301 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.40 1b5qA1 ILE 301 HG13 -0.04 -0.00 -0.12 -0.04 1.21 1.01 1b5qA1 ILE 301 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1b5qA1 ILE 301 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 1b5qA1 PHE 302 H -0.02 0.45 0.39 -0.55 8.34 8.60 1b5qA1 PHE 302 HA -0.07 0.24 0.89 -0.75 4.62 4.92 1b5qA1 PHE 302 HB2 -0.94 -0.08 0.12 -0.04 3.15 2.21 1b5qA1 PHE 302 HB3 -0.91 0.02 -0.06 -0.04 3.06 2.06 1b5qA1 PHE 302 HD2 -0.10 0.07 -0.04 -0.04 7.28 7.16 1b5qA1 PHE 302 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1b5qA1 PHE 302 HZ 0.10 0.03 -0.03 -0.04 7.32 7.38 1b5qA1 LEU 303 H 0.23 0.60 0.42 -0.55 8.37 9.08 1b5qA1 LEU 303 HA 0.17 0.26 1.08 -0.75 4.35 5.12 1b5qA1 LEU 303 HB2 0.31 -0.08 0.06 -0.04 1.64 1.89 1b5qA1 LEU 303 HB3 -0.18 0.02 -0.01 -0.04 1.64 1.43 1b5qA1 LEU 303 HG 0.05 -0.04 -0.77 -0.04 1.64 0.84 1b5qA1 LEU 303 HD13 0.27 -0.01 -0.15 -0.04 0.93 1.00 1b5qA1 LEU 303 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1b5qA1 LYS 304 H 0.01 0.53 0.33 -0.55 8.42 8.75 1b5qA1 LYS 304 HA 0.18 0.37 1.20 -0.75 4.32 5.32 1b5qA1 LYS 304 HB2 -0.21 -0.04 -0.10 -0.04 1.87 1.48 1b5qA1 LYS 304 HB3 -0.17 -0.17 0.11 -0.04 1.79 1.52 1b5qA1 LYS 304 HG2 0.00 0.02 -0.28 -0.04 1.46 1.16 1b5qA1 LYS 304 HG3 0.04 0.27 0.04 -0.04 1.46 1.77 1b5qA1 LYS 304 HD2 -0.25 -0.10 -0.02 -0.04 1.69 1.29 1b5qA1 LYS 304 HD3 -0.16 -0.11 -0.09 -0.04 1.68 1.27 1b5qA1 LYS 304 HE2 -0.06 -0.10 -0.05 -0.04 2.99 2.74 1b5qA1 LYS 304 HE3 -0.00 0.02 -0.10 -0.04 2.99 2.87 1b5qA1 PHE 305 H 0.39 0.82 0.36 -0.55 8.34 9.36 1b5qA1 PHE 305 HA 0.17 0.09 1.10 -0.75 4.62 5.22 1b5qA1 PHE 305 HB2 0.39 0.01 -0.02 -0.04 3.15 3.48 1b5qA1 PHE 305 HB3 0.32 0.02 0.06 -0.04 3.06 3.42 1b5qA1 PHE 305 HD2 0.31 0.17 -0.23 -0.04 7.28 7.49 1b5qA1 PHE 305 HE2 0.17 -0.02 -0.13 -0.04 7.38 7.36 1b5qA1 PHE 305 HZ 0.29 -0.03 -0.13 -0.04 7.32 7.41 1b5qA1 PRO 306 HA 0.09 0.06 0.40 -0.51 4.44 4.48 1b5qA1 PRO 306 HB2 0.10 0.03 0.00 -0.04 2.28 2.37 1b5qA1 PRO 306 HB3 0.07 -0.00 0.11 -0.04 2.02 2.16 1b5qA1 PRO 306 HG2 0.14 0.01 0.06 -0.04 2.03 2.20 1b5qA1 PRO 306 HG3 0.10 0.03 0.09 -0.04 2.03 2.22 1b5qA1 PRO 306 HD2 0.40 0.12 0.15 -0.04 3.68 4.31 1b5qA1 PRO 306 HD3 0.29 0.16 0.29 -0.04 3.65 4.35 1b5qA1 ARG 307 H 0.26 0.23 -0.17 -0.55 8.46 8.22 1b5qA1 ARG 307 HA 0.01 0.11 0.48 -0.75 4.34 4.18 1b5qA1 ARG 307 HB2 -0.05 -0.03 0.09 -0.04 1.90 1.87 1b5qA1 ARG 307 HB3 0.02 0.09 -0.29 -0.04 1.80 1.57 1b5qA1 ARG 307 HG2 0.08 -0.09 -0.13 -0.04 1.67 1.49 1b5qA1 ARG 307 HG3 0.04 0.05 -0.46 -0.04 1.67 1.26 1b5qA1 ARG 307 HD2 -0.04 0.06 -0.07 -0.04 3.22 3.13 1b5qA1 ARG 307 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.07 1b5qA1 LYS 308 H -0.28 0.13 0.12 -0.55 8.42 7.83 1b5qA1 LYS 308 HA -1.63 0.03 0.56 -0.75 4.32 2.52 1b5qA1 LYS 308 HB2 -1.08 -0.04 0.05 -0.04 1.87 0.75 1b5qA1 LYS 308 HB3 -0.54 0.00 0.15 -0.04 1.79 1.36 1b5qA1 LYS 308 HG2 -0.89 0.06 -0.23 -0.04 1.46 0.35 1b5qA1 LYS 308 HG3 -2.16 -0.00 -0.01 -0.04 1.46 -0.75 1b5qA1 LYS 308 HD2 -0.49 -0.05 -0.04 -0.04 1.69 1.07 1b5qA1 LYS 308 HD3 -0.40 -0.03 0.01 -0.04 1.68 1.22 1b5qA1 LYS 308 HE2 -0.36 0.03 -0.05 -0.04 2.99 2.57 1b5qA1 LYS 308 HE3 -0.34 0.01 -0.04 -0.04 2.99 2.58 1b5qA1 PHE 309 H -1.91 0.04 0.19 -0.55 8.34 6.10 1b5qA1 PHE 309 HA -0.43 0.18 0.71 -0.75 4.62 4.33 1b5qA1 PHE 309 HB2 -0.31 -0.03 0.08 -0.04 3.15 2.84 1b5qA1 PHE 309 HB3 -0.26 0.12 -0.12 -0.04 3.06 2.76 1b5qA1 PHE 309 HD2 -0.60 0.07 -0.21 -0.04 7.28 6.50 1b5qA1 PHE 309 HE2 -0.80 0.01 -0.11 -0.04 7.38 6.45 1b5qA1 PHE 309 HZ -0.65 -0.04 -0.12 -0.04 7.32 6.48 1b5qA1 TRP 310 H -1.70 -0.03 0.11 -0.55 7.97 5.80 1b5qA1 TRP 310 HA -0.88 0.26 0.88 -0.75 4.62 4.13 1b5qA1 TRP 310 HB2 -0.65 0.12 -0.00 -0.04 3.23 2.66 1b5qA1 TRP 310 HB3 -1.05 -0.01 -0.07 -0.04 3.23 2.07 1b5qA1 TRP 310 HD1 -0.28 0.45 -0.36 -0.04 7.22 6.98 1b5qA1 TRP 310 HE1 -0.15 -0.12 -0.08 -0.04 10.20 9.82 1b5qA1 TRP 310 HE3 -2.73 0.05 -0.03 -0.04 7.59 4.85 1b5qA1 TRP 310 HZ2 -0.04 -0.10 -0.07 -0.04 7.44 7.18 1b5qA1 TRP 310 HZ3 -1.21 0.15 -0.06 -0.04 7.13 5.97 1b5qA1 TRP 310 HH2 0.03 0.06 -0.26 -0.04 7.19 6.98 1b5qA1 PRO 311 HA -0.12 0.04 0.36 -0.51 4.44 4.21 1b5qA1 PRO 311 HB2 -0.00 0.02 -0.10 -0.04 2.28 2.15 1b5qA1 PRO 311 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1b5qA1 PRO 311 HG2 0.14 0.06 0.04 -0.04 2.03 2.23 1b5qA1 PRO 311 HG3 0.11 0.05 0.04 -0.04 2.03 2.18 1b5qA1 PRO 311 HD2 -0.07 0.11 0.13 -0.04 3.68 3.82 1b5qA1 PRO 311 HD3 0.08 0.18 0.22 -0.04 3.65 4.09 1b5qA1 GLU 312 H -0.09 0.24 0.21 -0.55 8.60 8.42 1b5qA1 GLU 312 HA 0.01 0.16 0.78 -0.75 4.29 4.49 1b5qA1 GLU 312 HB2 -0.10 0.02 0.04 -0.04 2.09 2.01 1b5qA1 GLU 312 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.89 1b5qA1 GLU 312 HG2 0.14 0.02 -0.09 -0.04 2.34 2.37 1b5qA1 GLU 312 HG3 -0.21 0.14 -0.32 -0.04 2.34 1.90 1b5qA1 GLY 313 H -0.06 0.12 0.12 -0.55 8.43 8.06 1b5qA1 GLY 313 HA2 -0.07 0.02 0.30 -0.51 4.01 3.76 1b5qA1 GLY 313 HA3 -0.07 0.30 0.96 -0.51 4.01 4.69 1b5qA1 LYS 314 H -0.10 0.18 0.14 -0.55 8.42 8.09 1b5qA1 LYS 314 HA -0.20 -0.03 0.40 -0.75 4.32 3.73 1b5qA1 LYS 314 HB2 -0.13 0.02 0.15 -0.04 1.87 1.87 1b5qA1 LYS 314 HB3 -0.20 0.06 0.09 -0.04 1.79 1.70 1b5qA1 LYS 314 HG2 -0.76 0.01 -0.12 -0.04 1.46 0.56 1b5qA1 LYS 314 HG3 -0.26 -0.04 0.07 -0.04 1.46 1.19 1b5qA1 LYS 314 HD2 -0.06 0.02 0.02 -0.04 1.69 1.62 1b5qA1 LYS 314 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1b5qA1 LYS 314 HE2 0.16 -0.02 -0.02 -0.04 2.99 3.07 1b5qA1 LYS 314 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1b5qA1 GLY 315 H -0.34 0.09 0.24 -0.55 8.43 7.87 1b5qA1 GLY 315 HA2 -0.22 -0.06 0.36 -0.51 4.01 3.58 1b5qA1 GLY 315 HA3 -0.50 0.11 0.43 -0.51 4.01 3.54 1b5qA1 ARG 316 H -0.11 0.45 -0.40 -0.55 8.46 7.85 1b5qA1 ARG 316 HA 0.04 0.26 0.44 -0.75 4.34 4.32 1b5qA1 ARG 316 HB2 -0.04 -0.11 -0.16 -0.04 1.90 1.55 1b5qA1 ARG 316 HB3 -0.01 0.17 -0.15 -0.04 1.80 1.78 1b5qA1 ARG 316 HG2 -0.06 0.01 -0.67 -0.04 1.67 0.92 1b5qA1 ARG 316 HG3 -0.03 -0.06 -0.71 -0.04 1.67 0.82 1b5qA1 ARG 316 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 1b5qA1 ARG 316 HD3 0.01 0.05 -0.38 -0.04 3.22 2.86 1b5qA1 GLU 317 H -0.08 -0.04 -0.20 -0.55 8.60 7.74 1b5qA1 GLU 317 HA -0.23 0.04 0.46 -0.75 4.29 3.81 1b5qA1 GLU 317 HB2 -0.29 -0.08 0.15 -0.04 2.09 1.83 1b5qA1 GLU 317 HB3 -0.39 -0.01 0.11 -0.04 1.99 1.67 1b5qA1 GLU 317 HG2 -1.59 0.03 -0.17 -0.04 2.34 0.56 1b5qA1 GLU 317 HG3 -0.62 0.28 0.24 -0.04 2.34 2.20 1b5qA1 PHE 318 H 0.15 0.11 -0.13 -0.55 8.34 7.91 1b5qA1 PHE 318 HA 0.14 0.35 1.09 -0.75 4.62 5.45 1b5qA1 PHE 318 HB2 0.18 -0.08 0.06 -0.04 3.15 3.27 1b5qA1 PHE 318 HB3 0.21 0.05 0.01 -0.04 3.06 3.29 1b5qA1 PHE 318 HD2 0.10 0.11 -0.01 -0.04 7.28 7.44 1b5qA1 PHE 318 HE2 0.14 -0.08 -0.08 -0.04 7.38 7.31 1b5qA1 PHE 318 HZ 0.34 -0.04 -0.07 -0.04 7.32 7.51 1b5qA1 PHE 319 H 0.08 0.60 0.33 -0.55 8.34 8.79 1b5qA1 PHE 319 HA 0.22 0.17 0.76 -0.75 4.62 5.02 1b5qA1 PHE 319 HB2 0.38 0.10 0.17 -0.04 3.15 3.76 1b5qA1 PHE 319 HB3 0.25 0.08 -0.01 -0.04 3.06 3.33 1b5qA1 PHE 319 HD2 -0.16 0.03 -0.34 -0.04 7.28 6.77 1b5qA1 PHE 319 HE2 -0.54 -0.02 -0.20 -0.04 7.38 6.58 1b5qA1 PHE 319 HZ -0.40 -0.03 -0.15 -0.04 7.32 6.70 1b5qA1 LEU 320 H 0.39 0.61 0.44 -0.55 8.37 9.25 1b5qA1 LEU 320 HA 0.27 0.32 1.21 -0.75 4.35 5.41 1b5qA1 LEU 320 HB2 0.17 -0.12 0.06 -0.04 1.64 1.71 1b5qA1 LEU 320 HB3 0.15 0.04 0.04 -0.04 1.64 1.82 1b5qA1 LEU 320 HG 0.08 0.00 -0.11 -0.04 1.64 1.56 1b5qA1 LEU 320 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1b5qA1 LEU 320 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 1b5qA1 TYR 321 H 0.39 0.62 0.33 -0.55 8.29 9.08 1b5qA1 TYR 321 HA 0.23 0.15 0.89 -0.75 4.56 5.07 1b5qA1 TYR 321 HB2 0.14 0.00 -0.04 -0.04 3.06 3.12 1b5qA1 TYR 321 HB3 0.34 0.15 0.27 -0.04 2.98 3.70 1b5qA1 TYR 321 HD2 0.17 0.10 -0.10 -0.04 7.15 7.29 1b5qA1 TYR 321 HE2 0.18 0.08 -0.12 -0.04 6.85 6.96 1b5qA1 ALA 322 H 0.03 0.70 0.08 -0.55 8.40 8.66 1b5qA1 ALA 322 HA -0.05 0.12 0.72 -0.75 4.34 4.38 1b5qA1 ALA 322 HB3 0.09 -0.04 -0.10 -0.04 1.41 1.31 1b5qA1 SER 323 H -0.21 0.39 -0.07 -0.55 8.46 8.02 1b5qA1 SER 323 HA -0.27 0.07 0.39 -0.75 4.49 3.93 1b5qA1 SER 323 HB2 0.17 0.20 0.05 -0.04 3.95 4.33 1b5qA1 SER 323 HB3 0.05 0.05 -0.01 -0.04 3.93 3.98 1b5qA1 SER 324 H -0.02 0.17 0.17 -0.55 8.46 8.24 1b5qA1 SER 324 HA -0.00 0.07 0.39 -0.75 4.49 4.19 1b5qA1 SER 324 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 1b5qA1 SER 324 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1b5qA1 ARG 325 H 0.00 0.03 -0.42 -0.55 8.46 7.53 1b5qA1 ARG 325 HA -0.02 0.13 0.66 -0.75 4.34 4.35 1b5qA1 ARG 325 HB2 -0.11 0.02 -0.02 -0.04 1.90 1.75 1b5qA1 ARG 325 HB3 -0.07 -0.04 0.10 -0.04 1.80 1.74 1b5qA1 ARG 325 HG2 -0.02 0.03 -0.22 -0.04 1.67 1.42 1b5qA1 ARG 325 HG3 -0.07 0.03 -0.05 -0.04 1.67 1.54 1b5qA1 ARG 325 HD2 -0.28 0.02 -0.04 -0.04 3.22 2.88 1b5qA1 ARG 325 HD3 -0.79 -0.02 -0.04 -0.04 3.22 2.34 1b5qA1 ARG 326 H 0.01 0.17 0.04 -0.55 8.46 8.13 1b5qA1 ARG 326 HA -0.00 0.04 0.11 -0.75 4.34 3.74 1b5qA1 ARG 326 HB2 0.03 0.07 0.08 -0.04 1.90 2.05 1b5qA1 ARG 326 HB3 0.04 -0.02 0.05 -0.04 1.80 1.84 1b5qA1 ARG 326 HG2 0.13 -0.02 -0.20 -0.04 1.67 1.54 1b5qA1 ARG 326 HG3 0.08 -0.01 -0.04 -0.04 1.67 1.67 1b5qA1 ARG 326 HD2 0.07 0.07 -0.01 -0.04 3.22 3.30 1b5qA1 ARG 326 HD3 0.09 -0.03 -0.04 -0.04 3.22 3.20 1b5qA1 GLY 327 H -0.20 0.13 0.10 -0.55 8.43 7.91 1b5qA1 GLY 327 HA2 -1.06 -0.03 0.32 -0.51 4.01 2.73 1b5qA1 GLY 327 HA3 -0.14 0.03 0.45 -0.51 4.01 3.84 1b5qA1 TYR 328 H 0.05 0.44 -0.23 -0.55 8.29 8.01 1b5qA1 TYR 328 HA -0.23 0.03 0.60 -0.75 4.56 4.21 1b5qA1 TYR 328 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.04 1b5qA1 TYR 328 HB3 0.09 -0.03 0.12 -0.04 2.98 3.12 1b5qA1 TYR 328 HD2 0.11 -0.02 -0.05 -0.04 7.15 7.14 1b5qA1 TYR 328 HE2 0.18 0.02 -0.06 -0.04 6.85 6.95 1b5qA1 TYR 329 H -0.75 0.14 0.16 -0.55 8.29 7.29 1b5qA1 TYR 329 HA -0.28 0.02 0.26 -0.75 4.56 3.81 1b5qA1 TYR 329 HB2 -0.15 0.08 -0.15 -0.04 3.06 2.80 1b5qA1 TYR 329 HB3 -0.00 0.02 0.11 -0.04 2.98 3.06 1b5qA1 TYR 329 HD2 -0.85 0.02 -0.11 -0.04 7.15 6.17 1b5qA1 TYR 329 HE2 -0.25 0.01 -0.08 -0.04 6.85 6.49 1b5qA1 GLY 330 H -0.20 0.08 -0.27 -0.55 8.43 7.49 1b5qA1 GLY 330 HA2 0.26 0.26 0.64 -0.51 4.01 4.66 1b5qA1 GLY 330 HA3 -0.11 -0.08 0.22 -0.51 4.01 3.53 1b5qA1 VAL 331 H -0.22 0.18 0.06 -0.55 8.24 7.71 1b5qA1 VAL 331 HA 0.01 0.25 1.13 -0.75 4.13 4.77 1b5qA1 VAL 331 HB -0.20 -0.02 0.18 -0.04 2.12 2.04 1b5qA1 VAL 331 HG13 -0.72 0.02 -0.08 -0.04 0.97 0.15 1b5qA1 VAL 331 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.74 1b5qA1 TRP 332 H 0.03 0.73 0.42 -0.55 7.97 8.61 1b5qA1 TRP 332 HA -0.28 0.32 1.13 -0.75 4.62 5.03 1b5qA1 TRP 332 HB2 -1.69 0.08 0.07 -0.04 3.23 1.65 1b5qA1 TRP 332 HB3 -1.56 -0.00 -0.08 -0.04 3.23 1.56 1b5qA1 TRP 332 HD1 -0.16 0.03 -0.39 -0.04 7.22 6.66 1b5qA1 TRP 332 HE1 -0.02 0.37 -0.06 -0.04 10.20 10.44 1b5qA1 TRP 332 HE3 -0.26 0.02 -0.14 -0.04 7.59 7.16 1b5qA1 TRP 332 HZ2 -0.16 0.01 -0.06 -0.04 7.44 7.19 1b5qA1 TRP 332 HZ3 0.01 -0.03 -0.18 -0.04 7.13 6.89 1b5qA1 TRP 332 HH2 -0.06 -0.02 -0.10 -0.04 7.19 6.98 1b5qA1 GLN 333 H -0.10 0.54 0.44 -0.55 8.47 8.80 1b5qA1 GLN 333 HA -0.20 0.40 1.10 -0.75 4.36 4.91 1b5qA1 GLN 333 HB2 0.20 -0.03 -0.14 -0.04 2.15 2.13 1b5qA1 GLN 333 HB3 -0.17 -0.07 0.04 -0.04 2.02 1.78 1b5qA1 GLN 333 HG2 -0.92 0.04 -0.13 -0.04 2.40 1.34 1b5qA1 GLN 333 HG3 -0.77 0.04 0.03 -0.04 2.39 1.64 1b5qA1 GLN 333 HE21 -0.00 -0.05 -0.08 -0.04 6.97 6.79 1b5qA1 GLN 333 HE22 -0.42 0.00 -0.06 -0.04 7.69 7.17 1b5qA1 GLU 334 H -0.41 0.66 0.43 -0.55 8.60 8.73 1b5qA1 GLU 334 HA -0.46 0.21 0.89 -0.75 4.29 4.18 1b5qA1 GLU 334 HB2 -0.08 -0.08 0.11 -0.04 2.09 1.99 1b5qA1 GLU 334 HB3 -0.48 0.05 -0.01 -0.04 1.99 1.52 1b5qA1 GLU 334 HG2 0.00 0.19 -0.01 -0.04 2.34 2.49 1b5qA1 GLU 334 HG3 -0.06 0.14 0.18 -0.04 2.34 2.57 1b5qA1 PHE 335 H 0.06 0.31 0.11 -0.55 8.34 8.27 1b5qA1 PHE 335 HA -0.21 0.15 0.93 -0.75 4.62 4.73 1b5qA1 PHE 335 HB2 0.22 0.11 0.09 -0.04 3.15 3.54 1b5qA1 PHE 335 HB3 -0.12 -0.14 0.12 -0.04 3.06 2.88 1b5qA1 PHE 335 HD2 -0.10 0.04 -0.13 -0.04 7.28 7.05 1b5qA1 PHE 335 HE2 0.01 0.00 -0.26 -0.04 7.38 7.10 1b5qA1 PHE 335 HZ 0.27 0.01 -0.16 -0.04 7.32 7.41 1b5qA1 GLU 336 H -0.03 0.23 -0.19 -0.55 8.60 8.06 1b5qA1 GLU 336 HA 0.06 0.05 0.30 -0.75 4.29 3.93 1b5qA1 GLU 336 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 1b5qA1 GLU 336 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1b5qA1 GLU 336 HG2 -0.09 0.04 0.02 -0.04 2.34 2.28 1b5qA1 GLU 336 HG3 -0.12 0.00 -0.05 -0.04 2.34 2.13 1b5qA1 LYS 337 H -0.22 0.01 -0.25 -0.55 8.42 7.41 1b5qA1 LYS 337 HA -0.20 0.20 0.68 -0.75 4.32 4.25 1b5qA1 LYS 337 HB2 -0.70 -0.06 0.02 -0.04 1.87 1.09 1b5qA1 LYS 337 HB3 -0.87 0.07 -0.07 -0.04 1.79 0.89 1b5qA1 LYS 337 HG2 -0.18 0.04 -0.02 -0.04 1.46 1.27 1b5qA1 LYS 337 HG3 -0.23 -0.09 -0.01 -0.04 1.46 1.09 1b5qA1 LYS 337 HD2 -0.52 0.01 -0.03 -0.04 1.69 1.11 1b5qA1 LYS 337 HD3 -0.15 0.04 -0.01 -0.04 1.68 1.52 1b5qA1 LYS 337 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1b5qA1 LYS 337 HE3 -0.15 -0.06 0.03 -0.04 2.99 2.77 1b5qA1 GLN 338 H -0.40 -0.08 -0.13 -0.55 8.47 7.32 1b5qA1 GLN 338 HA -0.40 0.12 0.46 -0.75 4.36 3.78 1b5qA1 GLN 338 HB2 -0.71 -0.05 0.02 -0.04 2.15 1.37 1b5qA1 GLN 338 HB3 -1.09 0.04 -0.07 -0.04 2.02 0.86 1b5qA1 GLN 338 HG2 -0.65 0.02 -0.09 -0.04 2.40 1.64 1b5qA1 GLN 338 HG3 -0.43 0.03 -0.07 -0.04 2.39 1.87 1b5qA1 GLN 338 HE21 -0.53 0.00 -0.02 -0.04 6.97 6.39 1b5qA1 GLN 338 HE22 -0.99 0.01 -0.06 -0.04 7.69 6.61 1b5qA1 TYR 339 H -0.07 0.50 -0.23 -0.55 8.29 7.94 1b5qA1 TYR 339 HA 0.04 0.23 0.81 -0.75 4.56 4.89 1b5qA1 TYR 339 HB2 0.09 -0.12 0.12 -0.04 3.06 3.11 1b5qA1 TYR 339 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 1b5qA1 TYR 339 HD2 -0.23 0.03 -0.07 -0.04 7.15 6.84 1b5qA1 TYR 339 HE2 -0.47 -0.02 -0.11 -0.04 6.85 6.22 1b5qA1 PRO 340 HA 0.06 -0.03 0.45 -0.51 4.44 4.40 1b5qA1 PRO 340 HB2 0.04 -0.01 0.05 -0.04 2.28 2.32 1b5qA1 PRO 340 HB3 0.02 0.02 0.15 -0.04 2.02 2.16 1b5qA1 PRO 340 HG2 0.04 -0.01 0.04 -0.04 2.03 2.06 1b5qA1 PRO 340 HG3 -0.01 0.18 0.03 -0.04 2.03 2.18 1b5qA1 PRO 340 HD2 0.09 0.07 0.02 -0.04 3.68 3.82 1b5qA1 PRO 340 HD3 0.03 0.30 -0.72 -0.04 3.65 3.22 1b5qA1 ASP 341 H 0.06 0.05 0.19 -0.55 8.40 8.16 1b5qA1 ASP 341 HA 0.05 -0.08 0.41 -0.75 4.63 4.26 1b5qA1 ASP 341 HB2 0.04 0.22 -0.37 -0.04 2.71 2.55 1b5qA1 ASP 341 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 1b5qA1 ALA 342 H 0.17 0.49 -0.34 -0.55 8.40 8.17 1b5qA1 ALA 342 HA 0.09 0.21 0.73 -0.75 4.34 4.61 1b5qA1 ALA 342 HB3 0.13 0.01 0.01 -0.04 1.41 1.53 1b5qA1 ASN 343 H 0.27 -0.00 -0.16 -0.55 8.53 8.09 1b5qA1 ASN 343 HA 0.53 -0.08 0.25 -0.75 4.76 4.70 1b5qA1 ASN 343 HB2 0.23 0.30 0.04 -0.04 2.88 3.41 1b5qA1 ASN 343 HB3 0.44 -0.14 0.15 -0.04 2.79 3.20 1b5qA1 ASN 343 HD21 0.04 -0.04 -0.15 -0.04 7.03 6.84 1b5qA1 ASN 343 HD22 0.12 0.35 -0.22 -0.04 7.74 7.95 1b5qA1 VAL 344 H 0.43 -0.01 -0.10 -0.55 8.24 8.01 1b5qA1 VAL 344 HA 0.40 0.43 1.15 -0.75 4.13 5.36 1b5qA1 VAL 344 HB 0.39 -0.12 -0.02 -0.04 2.12 2.34 1b5qA1 VAL 344 HG13 0.48 -0.01 -0.19 -0.04 0.97 1.21 1b5qA1 VAL 344 HG23 0.26 0.06 -0.24 -0.04 0.95 0.98 1b5qA1 LEU 345 H 0.35 0.60 0.39 -0.55 8.37 9.16 1b5qA1 LEU 345 HA -0.04 0.22 1.09 -0.75 4.35 4.87 1b5qA1 LEU 345 HB2 0.39 -0.03 0.01 -0.04 1.64 1.97 1b5qA1 LEU 345 HB3 0.32 0.02 -0.06 -0.04 1.64 1.88 1b5qA1 LEU 345 HG -1.14 -0.05 -0.29 -0.04 1.64 0.13 1b5qA1 LEU 345 HD13 -0.40 -0.00 -0.12 -0.04 0.93 0.37 1b5qA1 LEU 345 HD23 -1.10 0.02 -0.01 -0.04 0.89 -0.24 1b5qA1 LEU 346 H 0.03 0.64 0.35 -0.55 8.37 8.85 1b5qA1 LEU 346 HA -0.17 0.30 1.05 -0.75 4.35 4.78 1b5qA1 LEU 346 HB2 0.32 -0.02 -0.11 -0.04 1.64 1.78 1b5qA1 LEU 346 HB3 0.15 -0.04 0.12 -0.04 1.64 1.82 1b5qA1 LEU 346 HG -0.11 -0.01 -0.40 -0.04 1.64 1.09 1b5qA1 LEU 346 HD13 -0.97 0.04 -0.25 -0.04 0.93 -0.28 1b5qA1 LEU 346 HD23 0.33 -0.02 -0.12 -0.04 0.89 1.04 1b5qA1 VAL 347 H -0.39 0.65 0.29 -0.55 8.24 8.24 1b5qA1 VAL 347 HA -0.96 0.31 1.05 -0.75 4.13 3.77 1b5qA1 VAL 347 HB -2.81 -0.00 -0.04 -0.04 2.12 -0.77 1b5qA1 VAL 347 HG13 -0.40 0.01 0.02 -0.04 0.97 0.55 1b5qA1 VAL 347 HG23 -1.07 0.01 -0.15 -0.04 0.95 -0.30 1b5qA1 THR 348 H -0.38 0.59 0.31 -0.55 8.28 8.25 1b5qA1 THR 348 HA -0.21 0.36 1.22 -0.75 4.39 5.00 1b5qA1 THR 348 HB -0.05 -0.03 0.11 -0.04 4.32 4.30 1b5qA1 THR 348 HG23 -0.55 -0.00 -0.17 -0.04 1.22 0.46 1b5qA1 VAL 349 H -0.16 0.58 0.40 -0.55 8.24 8.51 1b5qA1 VAL 349 HA -0.04 0.16 0.94 -0.75 4.13 4.43 1b5qA1 VAL 349 HB -0.16 -0.04 0.15 -0.04 2.12 2.03 1b5qA1 VAL 349 HG13 -0.37 0.00 -0.14 -0.04 0.97 0.42 1b5qA1 VAL 349 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.68 1b5qA1 THR 350 H 0.06 0.22 0.26 -0.55 8.28 8.27 1b5qA1 THR 350 HA -0.01 0.21 0.93 -0.75 4.39 4.77 1b5qA1 THR 350 HB 0.02 0.21 0.34 -0.04 4.32 4.85 1b5qA1 THR 350 HG23 0.05 0.01 -0.22 -0.04 1.22 1.02 1b5qA1 ASP 351 H -0.05 0.55 0.38 -0.55 8.40 8.73 1b5qA1 ASP 351 HA -0.12 0.10 0.45 -0.75 4.63 4.31 1b5qA1 ASP 351 HB2 -0.02 0.34 0.09 -0.04 2.71 3.09 1b5qA1 ASP 351 HB3 0.00 -0.03 -0.31 -0.04 2.70 2.32 1b5qA1 GLU 352 H -0.05 0.15 0.19 -0.55 8.60 8.34 1b5qA1 GLU 352 HA -0.14 0.10 0.46 -0.75 4.29 3.95 1b5qA1 GLU 352 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 1b5qA1 GLU 352 HB3 -0.05 0.04 0.03 -0.04 1.99 1.98 1b5qA1 GLU 352 HG2 -0.07 0.04 0.07 -0.04 2.34 2.34 1b5qA1 GLU 352 HG3 -0.04 -0.04 0.12 -0.04 2.34 2.34 1b5qA1 GLU 353 H -0.03 0.23 0.04 -0.55 8.60 8.29 1b5qA1 GLU 353 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1b5qA1 GLU 353 HB2 -0.07 0.04 0.22 -0.04 2.09 2.23 1b5qA1 GLU 353 HB3 -0.17 -0.03 0.05 -0.04 1.99 1.80 1b5qA1 GLU 353 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1b5qA1 GLU 353 HG3 -0.09 0.13 -0.03 -0.04 2.34 2.32 1b5qA1 SER 354 H -0.07 0.40 -0.61 -0.55 8.46 7.63 1b5qA1 SER 354 HA -0.01 0.03 0.20 -0.75 4.49 3.95 1b5qA1 SER 354 HB2 -0.09 0.18 -0.22 -0.04 3.95 3.78 1b5qA1 SER 354 HB3 -0.00 -0.05 -0.23 -0.04 3.93 3.61 1b5qA1 ARG 355 H -0.23 0.52 -0.17 -0.55 8.46 8.02 1b5qA1 ARG 355 HA -0.27 -0.00 0.41 -0.75 4.34 3.72 1b5qA1 ARG 355 HB2 -0.39 0.06 0.10 -0.04 1.90 1.63 1b5qA1 ARG 355 HB3 -0.76 0.01 -0.02 -0.04 1.80 1.00 1b5qA1 ARG 355 HG2 -2.23 -0.04 -0.05 -0.04 1.67 -0.70 1b5qA1 ARG 355 HG3 -0.71 0.05 -0.00 -0.04 1.67 0.96 1b5qA1 ARG 355 HD2 -0.52 -0.01 -0.04 -0.04 3.22 2.61 1b5qA1 ARG 355 HD3 -1.20 0.03 -0.04 -0.04 3.22 1.98 1b5qA1 ARG 356 H -0.07 0.44 -0.25 -0.55 8.46 8.04 1b5qA1 ARG 356 HA 0.04 0.07 0.44 -0.75 4.34 4.14 1b5qA1 ARG 356 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 1b5qA1 ARG 356 HB3 0.01 0.02 0.17 -0.04 1.80 1.96 1b5qA1 ARG 356 HG2 0.06 -0.01 -0.26 -0.04 1.67 1.43 1b5qA1 ARG 356 HG3 0.05 -0.00 -0.01 -0.04 1.67 1.66 1b5qA1 ARG 356 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.17 1b5qA1 ARG 356 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1b5qA1 ILE 357 H 0.02 0.62 -0.07 -0.55 8.25 8.28 1b5qA1 ILE 357 HA 0.08 -0.00 0.33 -0.75 4.18 3.83 1b5qA1 ILE 357 HB 0.03 0.11 0.11 -0.04 1.89 2.09 1b5qA1 ILE 357 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.49 1b5qA1 ILE 357 HG13 0.02 -0.00 0.03 -0.04 1.21 1.22 1b5qA1 ILE 357 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1b5qA1 ILE 357 HD13 -0.13 -0.03 -0.07 -0.04 0.88 0.61 1b5qA1 GLU 358 H 0.13 0.55 -0.22 -0.55 8.60 8.52 1b5qA1 GLU 358 HA 0.12 0.01 0.33 -0.75 4.29 4.00 1b5qA1 GLU 358 HB2 0.43 0.12 0.01 -0.04 2.09 2.61 1b5qA1 GLU 358 HB3 0.24 -0.08 0.02 -0.04 1.99 2.13 1b5qA1 GLU 358 HG2 0.17 0.06 0.04 -0.04 2.34 2.57 1b5qA1 GLU 358 HG3 0.22 0.28 0.03 -0.04 2.34 2.83 1b5qA1 GLN 359 H 0.16 0.30 -0.71 -0.55 8.47 7.67 1b5qA1 GLN 359 HA 0.11 0.09 0.72 -0.75 4.36 4.53 1b5qA1 GLN 359 HB2 0.14 0.15 0.15 -0.04 2.15 2.54 1b5qA1 GLN 359 HB3 0.11 -0.11 0.18 -0.04 2.02 2.16 1b5qA1 GLN 359 HG2 0.19 -0.05 -0.02 -0.04 2.40 2.48 1b5qA1 GLN 359 HG3 0.41 0.05 -0.05 -0.04 2.39 2.76 1b5qA1 GLN 359 HE21 0.18 -0.04 -0.01 -0.04 6.97 7.06 1b5qA1 GLN 359 HE22 0.14 -0.02 0.01 -0.04 7.69 7.78 1b5qA1 GLN 360 H 0.09 0.59 -0.27 -0.55 8.47 8.33 1b5qA1 GLN 360 HA 0.06 0.13 0.89 -0.75 4.36 4.69 1b5qA1 GLN 360 HB2 0.07 -0.14 0.10 -0.04 2.15 2.13 1b5qA1 GLN 360 HB3 0.07 0.06 -0.16 -0.04 2.02 1.96 1b5qA1 GLN 360 HG2 0.09 0.13 0.03 -0.04 2.40 2.60 1b5qA1 GLN 360 HG3 0.08 0.06 -0.28 -0.04 2.39 2.21 1b5qA1 GLN 360 HE21 0.15 -0.00 -0.16 -0.04 6.97 6.91 1b5qA1 GLN 360 HE22 0.12 -0.03 -0.13 -0.04 7.69 7.61 1b5qA1 SER 361 H 0.05 0.07 0.14 -0.55 8.46 8.17 1b5qA1 SER 361 HA 0.04 0.24 0.53 -0.75 4.49 4.55 1b5qA1 SER 361 HB2 0.04 -0.06 0.14 -0.04 3.95 4.02 1b5qA1 SER 361 HB3 0.04 0.14 0.13 -0.04 3.93 4.19 1b5qA1 ASP 362 H 0.04 0.20 0.20 -0.55 8.40 8.30 1b5qA1 ASP 362 HA 0.05 0.14 0.31 -0.75 4.63 4.38 1b5qA1 ASP 362 HB2 0.04 -0.02 0.17 -0.04 2.71 2.85 1b5qA1 ASP 362 HB3 0.05 0.04 0.02 -0.04 2.70 2.76 1b5qA1 GLU 363 H 0.04 0.08 -0.12 -0.55 8.60 8.05 1b5qA1 GLU 363 HA 0.04 0.12 0.38 -0.75 4.29 4.07 1b5qA1 GLU 363 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 1b5qA1 GLU 363 HB3 0.03 -0.07 0.07 -0.04 1.99 1.98 1b5qA1 GLU 363 HG2 0.03 0.01 -0.37 -0.04 2.34 1.97 1b5qA1 GLU 363 HG3 0.03 0.05 -0.01 -0.04 2.34 2.36 1b5qA1 GLN 364 H 0.05 0.06 -0.31 -0.55 8.47 7.72 1b5qA1 GLN 364 HA 0.05 0.07 0.45 -0.75 4.36 4.19 1b5qA1 GLN 364 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 1b5qA1 GLN 364 HB3 0.07 0.03 -0.02 -0.04 2.02 2.07 1b5qA1 GLN 364 HG2 0.05 0.05 0.02 -0.04 2.40 2.48 1b5qA1 GLN 364 HG3 0.04 -0.10 0.02 -0.04 2.39 2.32 1b5qA1 GLN 364 HE21 0.04 0.08 0.06 -0.04 6.97 7.12 1b5qA1 GLN 364 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 1b5qA1 THR 365 H 0.06 0.54 -0.20 -0.55 8.28 8.13 1b5qA1 THR 365 HA 0.11 0.01 0.44 -0.75 4.39 4.21 1b5qA1 THR 365 HB 0.06 0.05 0.10 -0.04 4.32 4.50 1b5qA1 THR 365 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.16 1b5qA1 LYS 366 H 0.04 0.85 -0.10 -0.55 8.42 8.66 1b5qA1 LYS 366 HA 0.01 -0.01 0.36 -0.75 4.32 3.92 1b5qA1 LYS 366 HB2 0.03 -0.02 0.04 -0.04 1.87 1.89 1b5qA1 LYS 366 HB3 0.03 0.07 0.16 -0.04 1.79 2.02 1b5qA1 LYS 366 HG2 0.04 0.01 -0.17 -0.04 1.46 1.30 1b5qA1 LYS 366 HG3 0.04 -0.09 0.05 -0.04 1.46 1.42 1b5qA1 LYS 366 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1b5qA1 LYS 366 HD3 0.02 -0.05 -0.16 -0.04 1.68 1.45 1b5qA1 LYS 366 HE2 0.03 -0.09 -0.11 -0.04 2.99 2.78 1b5qA1 LYS 366 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1b5qA1 ALA 367 H 0.04 0.55 -0.24 -0.55 8.40 8.20 1b5qA1 ALA 367 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1b5qA1 ALA 367 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1b5qA1 GLU 368 H 0.05 0.54 -0.15 -0.55 8.60 8.50 1b5qA1 GLU 368 HA 0.09 0.02 0.44 -0.75 4.29 4.10 1b5qA1 GLU 368 HB2 0.06 0.08 0.10 -0.04 2.09 2.29 1b5qA1 GLU 368 HB3 0.26 -0.07 -0.02 -0.04 1.99 2.13 1b5qA1 GLU 368 HG2 0.19 -0.05 0.02 -0.04 2.34 2.46 1b5qA1 GLU 368 HG3 0.13 0.27 0.09 -0.04 2.34 2.79 1b5qA1 ILE 369 H -0.15 0.60 -0.20 -0.55 8.25 7.96 1b5qA1 ILE 369 HA -0.43 -0.00 0.43 -0.75 4.18 3.42 1b5qA1 ILE 369 HB -0.08 0.12 0.13 -0.04 1.89 2.02 1b5qA1 ILE 369 HG12 -0.89 -0.05 -0.02 -0.04 1.49 0.49 1b5qA1 ILE 369 HG13 -0.93 -0.00 -0.01 -0.04 1.21 0.23 1b5qA1 ILE 369 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.92 1b5qA1 ILE 369 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.61 1b5qA1 MET 370 H 0.01 0.65 -0.09 -0.55 8.47 8.49 1b5qA1 MET 370 HA 0.07 0.00 0.35 -0.75 4.52 4.19 1b5qA1 MET 370 HB2 0.04 0.09 0.13 -0.04 2.15 2.38 1b5qA1 MET 370 HB3 0.04 -0.01 0.02 -0.04 2.03 2.03 1b5qA1 MET 370 HG2 0.07 0.21 0.04 -0.04 2.63 2.91 1b5qA1 MET 370 HG3 0.08 -0.05 0.03 -0.04 2.56 2.57 1b5qA1 MET 370 HE3 0.10 0.06 -0.14 -0.04 2.10 2.08 1b5qA1 GLN 371 H 0.01 0.45 -0.33 -0.55 8.47 8.06 1b5qA1 GLN 371 HA 0.01 0.02 0.32 -0.75 4.36 3.97 1b5qA1 GLN 371 HB2 0.07 0.20 0.15 -0.04 2.15 2.54 1b5qA1 GLN 371 HB3 0.08 -0.05 -0.07 -0.04 2.02 1.93 1b5qA1 GLN 371 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1b5qA1 GLN 371 HG3 0.05 0.09 0.05 -0.04 2.39 2.54 1b5qA1 GLN 371 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 1b5qA1 GLN 371 HE22 0.05 0.00 -0.01 -0.04 7.69 7.69 1b5qA1 VAL 372 H -0.03 0.37 -0.23 -0.55 8.24 7.79 1b5qA1 VAL 372 HA -0.10 0.06 0.51 -0.75 4.13 3.84 1b5qA1 VAL 372 HB -0.11 0.09 0.16 -0.04 2.12 2.22 1b5qA1 VAL 372 HG13 -0.69 0.00 -0.19 -0.04 0.97 0.05 1b5qA1 VAL 372 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 1b5qA1 LEU 373 H -0.07 0.65 -0.05 -0.55 8.37 8.36 1b5qA1 LEU 373 HA -0.20 -0.01 0.34 -0.75 4.35 3.73 1b5qA1 LEU 373 HB2 0.00 0.09 0.08 -0.04 1.64 1.76 1b5qA1 LEU 373 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 1b5qA1 LEU 373 HG -0.03 0.03 -0.02 -0.04 1.64 1.58 1b5qA1 LEU 373 HD13 0.37 -0.02 -0.14 -0.04 0.93 1.10 1b5qA1 LEU 373 HD23 -0.43 -0.02 -0.09 -0.04 0.89 0.31 1b5qA1 ARG 374 H -0.06 0.59 -0.23 -0.55 8.46 8.21 1b5qA1 ARG 374 HA -0.05 0.06 0.36 -0.75 4.34 3.95 1b5qA1 ARG 374 HB2 -0.02 0.07 0.07 -0.04 1.90 1.98 1b5qA1 ARG 374 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 1b5qA1 ARG 374 HG2 -0.08 -0.02 0.02 -0.04 1.67 1.54 1b5qA1 ARG 374 HG3 -0.08 0.01 0.01 -0.04 1.67 1.57 1b5qA1 ARG 374 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 1b5qA1 ARG 374 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1b5qA1 LYS 375 H -0.06 0.34 -0.36 -0.55 8.42 7.79 1b5qA1 LYS 375 HA 0.00 0.04 0.45 -0.75 4.32 4.05 1b5qA1 LYS 375 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 1b5qA1 LYS 375 HB3 0.10 0.06 0.08 -0.04 1.79 1.99 1b5qA1 LYS 375 HG2 0.04 -0.09 0.03 -0.04 1.46 1.40 1b5qA1 LYS 375 HG3 0.03 0.32 0.13 -0.04 1.46 1.89 1b5qA1 LYS 375 HD2 0.14 -0.06 -0.02 -0.04 1.69 1.71 1b5qA1 LYS 375 HD3 0.18 0.18 0.08 -0.04 1.68 2.07 1b5qA1 LYS 375 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1b5qA1 LYS 375 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1b5qA1 MET 376 H -0.20 0.41 -0.32 -0.55 8.47 7.82 1b5qA1 MET 376 HA -0.13 0.01 0.54 -0.75 4.52 4.19 1b5qA1 MET 376 HB2 -0.56 0.13 0.09 -0.04 2.15 1.77 1b5qA1 MET 376 HB3 -1.29 -0.12 -0.07 -0.04 2.03 0.51 1b5qA1 MET 376 HG2 -0.11 -0.08 -0.07 -0.04 2.63 2.33 1b5qA1 MET 376 HG3 -0.50 0.17 -0.06 -0.04 2.56 2.13 1b5qA1 MET 376 HE3 -0.80 -0.02 -0.16 -0.04 2.10 1.09 1b5qA1 PHE 377 H -0.06 0.50 -0.34 -0.55 8.34 7.89 1b5qA1 PHE 377 HA 0.03 0.07 0.89 -0.75 4.62 4.85 1b5qA1 PHE 377 HB2 -0.12 0.10 0.08 -0.04 3.15 3.16 1b5qA1 PHE 377 HB3 0.00 -0.09 0.12 -0.04 3.06 3.05 1b5qA1 PHE 377 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1b5qA1 PHE 377 HE2 -0.14 -0.05 -0.05 -0.04 7.38 7.10 1b5qA1 PHE 377 HZ -0.71 -0.03 -0.07 -0.04 7.32 6.47 1b5qA1 PRO 378 HA 0.01 0.18 0.54 -0.51 4.44 4.66 1b5qA1 PRO 378 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1b5qA1 PRO 378 HB3 0.00 0.11 0.12 -0.04 2.02 2.22 1b5qA1 PRO 378 HG2 0.01 -0.09 0.03 -0.04 2.03 1.95 1b5qA1 PRO 378 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1b5qA1 PRO 378 HD2 0.01 0.07 -0.06 -0.04 3.68 3.66 1b5qA1 PRO 378 HD3 -0.04 0.33 -0.62 -0.04 3.65 3.28 1b5qA1 GLY 379 H 0.07 0.05 -0.24 -0.55 8.43 7.76 1b5qA1 GLY 379 HA2 0.02 0.11 0.43 -0.51 4.01 4.05 1b5qA1 GLY 379 HA3 0.03 -0.07 0.26 -0.51 4.01 3.72 1b5qA1 LYS 380 H 0.06 0.33 -0.48 -0.55 8.42 7.79 1b5qA1 LYS 380 HA -0.01 0.20 0.94 -0.75 4.32 4.70 1b5qA1 LYS 380 HB2 -0.06 0.04 -0.13 -0.04 1.87 1.68 1b5qA1 LYS 380 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 1b5qA1 LYS 380 HG2 0.18 -0.10 -0.03 -0.04 1.46 1.47 1b5qA1 LYS 380 HG3 0.01 0.24 0.05 -0.04 1.46 1.72 1b5qA1 LYS 380 HD2 0.03 0.02 -0.40 -0.04 1.69 1.31 1b5qA1 LYS 380 HD3 0.09 -0.06 -0.10 -0.04 1.68 1.57 1b5qA1 LYS 380 HE2 -0.05 0.08 -0.06 -0.04 2.99 2.91 1b5qA1 LYS 380 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1b5qA1 ASP 381 H -0.04 0.15 0.07 -0.55 8.40 8.02 1b5qA1 ASP 381 HA -0.05 0.20 0.87 -0.75 4.63 4.89 1b5qA1 ASP 381 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.69 1b5qA1 ASP 381 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 1b5qA1 VAL 382 H -0.14 0.24 -0.05 -0.55 8.24 7.75 1b5qA1 VAL 382 HA -0.50 0.20 0.77 -0.75 4.13 3.85 1b5qA1 VAL 382 HB -0.26 -0.02 0.03 -0.04 2.12 1.83 1b5qA1 VAL 382 HG13 -0.79 -0.01 -0.26 -0.04 0.97 -0.14 1b5qA1 VAL 382 HG23 -0.57 0.03 -0.22 -0.04 0.95 0.15 1b5qA1 PRO 383 HA 0.03 0.03 0.44 -0.51 4.44 4.43 1b5qA1 PRO 383 HB2 0.18 0.11 -0.02 -0.04 2.28 2.51 1b5qA1 PRO 383 HB3 0.08 -0.00 0.04 -0.04 2.02 2.11 1b5qA1 PRO 383 HG2 0.41 -0.02 0.01 -0.04 2.03 2.39 1b5qA1 PRO 383 HG3 0.22 -0.02 0.04 -0.04 2.03 2.23 1b5qA1 PRO 383 HD2 -0.23 0.03 0.16 -0.04 3.68 3.59 1b5qA1 PRO 383 HD3 -0.01 0.30 0.17 -0.04 3.65 4.06 1b5qA1 ASP 384 H 0.08 0.06 0.14 -0.55 8.40 8.13 1b5qA1 ASP 384 HA 0.15 0.05 0.50 -0.75 4.63 4.57 1b5qA1 ASP 384 HB2 0.05 -0.02 0.13 -0.04 2.71 2.84 1b5qA1 ASP 384 HB3 0.06 0.00 0.02 -0.04 2.70 2.74 1b5qA1 ALA 385 H 0.14 0.05 0.13 -0.55 8.40 8.16 1b5qA1 ALA 385 HA -0.32 0.09 0.42 -0.75 4.34 3.78 1b5qA1 ALA 385 HB3 -0.37 -0.02 0.06 -0.04 1.41 1.04 1b5qA1 THR 386 H -0.14 0.62 0.50 -0.55 8.28 8.71 1b5qA1 THR 386 HA -0.01 0.06 0.57 -0.75 4.39 4.25 1b5qA1 THR 386 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1b5qA1 THR 386 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.94 1b5qA1 ASP 387 H -0.09 0.31 0.19 -0.55 8.40 8.27 1b5qA1 ASP 387 HA 0.02 0.15 0.66 -0.75 4.63 4.71 1b5qA1 ASP 387 HB2 -0.15 0.04 -0.27 -0.04 2.71 2.30 1b5qA1 ASP 387 HB3 -0.30 -0.05 -0.05 -0.04 2.70 2.25 1b5qA1 ILE 388 H 0.18 0.25 0.18 -0.55 8.25 8.31 1b5qA1 ILE 388 HA 0.20 0.36 0.95 -0.75 4.18 4.94 1b5qA1 ILE 388 HB 0.06 0.03 -0.14 -0.04 1.89 1.79 1b5qA1 ILE 388 HG12 0.04 -0.07 -0.31 -0.04 1.49 1.10 1b5qA1 ILE 388 HG13 0.03 0.18 -0.00 -0.04 1.21 1.37 1b5qA1 ILE 388 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.84 1b5qA1 ILE 388 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1b5qA1 LEU 389 H -0.09 0.70 0.27 -0.55 8.37 8.70 1b5qA1 LEU 389 HA 0.04 0.13 0.97 -0.75 4.35 4.74 1b5qA1 LEU 389 HB2 -0.06 0.03 -0.12 -0.04 1.64 1.45 1b5qA1 LEU 389 HB3 -0.58 -0.03 0.10 -0.04 1.64 1.09 1b5qA1 LEU 389 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1b5qA1 LEU 389 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1b5qA1 LEU 389 HD23 -0.21 -0.00 -0.14 -0.04 0.89 0.50 1b5qA1 VAL 390 H 0.03 0.18 0.04 -0.55 8.24 7.93 1b5qA1 VAL 390 HA 0.04 0.24 0.91 -0.75 4.13 4.56 1b5qA1 VAL 390 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1b5qA1 VAL 390 HG13 0.06 0.03 -0.21 -0.04 0.97 0.81 1b5qA1 VAL 390 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.79 1b5qA1 PRO 391 HA -0.11 0.02 0.42 -0.51 4.44 4.27 1b5qA1 PRO 391 HB2 0.27 -0.08 0.15 -0.04 2.28 2.58 1b5qA1 PRO 391 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1b5qA1 PRO 391 HG2 0.30 0.06 0.26 -0.04 2.03 2.61 1b5qA1 PRO 391 HG3 0.18 -0.01 0.10 -0.04 2.03 2.27 1b5qA1 PRO 391 HD2 0.12 -0.06 0.08 -0.04 3.68 3.78 1b5qA1 PRO 391 HD3 0.11 0.39 0.13 -0.04 3.65 4.24 1b5qA1 ARG 392 H -0.21 0.16 0.07 -0.55 8.46 7.92 1b5qA1 ARG 392 HA 0.11 0.21 0.94 -0.75 4.34 4.85 1b5qA1 ARG 392 HB2 -0.05 -0.00 0.17 -0.04 1.90 1.98 1b5qA1 ARG 392 HB3 0.03 -0.08 0.17 -0.04 1.80 1.88 1b5qA1 ARG 392 HG2 0.08 0.02 -0.05 -0.04 1.67 1.68 1b5qA1 ARG 392 HG3 0.01 0.17 -0.17 -0.04 1.67 1.64 1b5qA1 ARG 392 HD2 0.00 -0.07 0.04 -0.04 3.22 3.16 1b5qA1 ARG 392 HD3 0.03 0.01 0.07 -0.04 3.22 3.29 1b5qA1 TRP 393 H 0.27 0.29 -0.25 -0.55 7.97 7.74 1b5qA1 TRP 393 HA 0.10 0.06 0.38 -0.75 4.62 4.41 1b5qA1 TRP 393 HB2 0.13 -0.03 -0.04 -0.04 3.23 3.24 1b5qA1 TRP 393 HB3 0.11 0.19 -0.10 -0.04 3.23 3.39 1b5qA1 TRP 393 HD1 0.12 0.06 0.03 -0.04 7.22 7.38 1b5qA1 TRP 393 HE1 0.12 0.47 0.07 -0.04 10.20 10.83 1b5qA1 TRP 393 HE3 -0.25 -0.02 0.03 -0.04 7.59 7.31 1b5qA1 TRP 393 HZ2 0.07 -0.05 -0.33 -0.04 7.44 7.08 1b5qA1 TRP 393 HZ3 -1.50 -0.06 -0.13 -0.04 7.13 5.40 1b5qA1 TRP 393 HH2 -0.14 0.09 -0.10 -0.04 7.19 7.01 1b5qA1 TRP 394 H 0.47 0.12 -0.23 -0.55 7.97 7.78 1b5qA1 TRP 394 HA 0.14 0.04 0.09 -0.75 4.62 4.13 1b5qA1 TRP 394 HB2 0.09 -0.06 -0.10 -0.04 3.23 3.13 1b5qA1 TRP 394 HB3 0.08 -0.01 -0.06 -0.04 3.23 3.20 1b5qA1 TRP 394 HD1 0.05 0.13 -0.16 -0.04 7.22 7.20 1b5qA1 TRP 394 HE1 0.03 0.06 -0.05 -0.04 10.20 10.20 1b5qA1 TRP 394 HE3 0.04 -0.05 -0.12 -0.04 7.59 7.42 1b5qA1 TRP 394 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.39 1b5qA1 TRP 394 HZ3 0.03 0.14 -0.03 -0.04 7.13 7.23 1b5qA1 TRP 394 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 1b5qA1 SER 395 H 0.14 0.03 -0.36 -0.55 8.46 7.73 1b5qA1 SER 395 HA -0.56 0.15 0.38 -0.75 4.49 3.71 1b5qA1 SER 395 HB2 -0.04 0.06 0.01 -0.04 3.95 3.94 1b5qA1 SER 395 HB3 -0.15 0.00 0.02 -0.04 3.93 3.77 1b5qA1 ASP 396 H 0.04 0.20 -0.44 -0.55 8.40 7.66 1b5qA1 ASP 396 HA -0.12 0.06 0.60 -0.75 4.63 4.42 1b5qA1 ASP 396 HB2 -0.01 0.13 0.10 -0.04 2.71 2.89 1b5qA1 ASP 396 HB3 0.27 0.01 0.22 -0.04 2.70 3.15 1b5qA1 ARG 397 H -0.31 0.20 0.22 -0.55 8.46 8.02 1b5qA1 ARG 397 HA -0.17 0.19 0.21 -0.75 4.34 3.82 1b5qA1 ARG 397 HB2 -0.22 0.06 0.11 -0.04 1.90 1.81 1b5qA1 ARG 397 HB3 -0.26 0.09 0.14 -0.04 1.80 1.72 1b5qA1 ARG 397 HG2 -0.78 -0.07 0.07 -0.04 1.67 0.85 1b5qA1 ARG 397 HG3 -1.19 -0.03 -0.24 -0.04 1.67 0.17 1b5qA1 ARG 397 HD2 -0.17 0.05 -0.01 -0.04 3.22 3.04 1b5qA1 ARG 397 HD3 -0.22 0.04 0.03 -0.04 3.22 3.03 1b5qA1 PHE 398 H -0.33 0.01 -0.44 -0.55 8.34 7.03 1b5qA1 PHE 398 HA -0.18 0.24 0.76 -0.75 4.62 4.68 1b5qA1 PHE 398 HB2 -0.36 -0.01 -0.01 -0.04 3.15 2.73 1b5qA1 PHE 398 HB3 -0.45 -0.09 0.16 -0.04 3.06 2.64 1b5qA1 PHE 398 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.18 1b5qA1 PHE 398 HE2 -0.03 0.06 -0.08 -0.04 7.38 7.30 1b5qA1 PHE 398 HZ -0.03 0.07 -0.06 -0.04 7.32 7.27 1b5qA1 TYR 399 H 0.12 0.55 -0.20 -0.55 8.29 8.21 1b5qA1 TYR 399 HA 0.18 0.01 0.87 -0.75 4.56 4.87 1b5qA1 TYR 399 HB2 0.41 0.09 0.15 -0.04 3.06 3.67 1b5qA1 TYR 399 HB3 0.34 0.16 0.06 -0.04 2.98 3.50 1b5qA1 TYR 399 HD2 0.24 -0.02 -0.05 -0.04 7.15 7.27 1b5qA1 TYR 399 HE2 0.23 -0.13 -0.06 -0.04 6.85 6.86 1b5qA1 LYS 400 H 0.22 0.53 0.22 -0.55 8.42 8.84 1b5qA1 LYS 400 HA 0.09 0.34 0.37 -0.75 4.32 4.37 1b5qA1 LYS 400 HB2 0.09 -0.11 -0.47 -0.04 1.87 1.34 1b5qA1 LYS 400 HB3 0.12 0.02 0.12 -0.04 1.79 2.00 1b5qA1 LYS 400 HG2 0.00 -0.06 -0.35 -0.04 1.46 1.02 1b5qA1 LYS 400 HG3 0.01 0.09 -0.21 -0.04 1.46 1.31 1b5qA1 LYS 400 HD2 -0.11 0.15 -0.18 -0.04 1.69 1.50 1b5qA1 LYS 400 HD3 -0.13 -0.07 -0.14 -0.04 1.68 1.31 1b5qA1 LYS 400 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1b5qA1 LYS 400 HE3 -0.11 -0.06 0.01 -0.04 2.99 2.80 1b5qA1 GLY 401 H 0.37 0.25 -0.38 -0.55 8.43 8.13 1b5qA1 GLY 401 HA2 0.25 -0.10 0.11 -0.51 4.01 3.76 1b5qA1 GLY 401 HA3 0.15 0.23 0.59 -0.51 4.01 4.47 1b5qA1 THR 402 H -0.14 0.79 0.38 -0.55 8.28 8.76 1b5qA1 THR 402 HA -0.28 0.16 1.02 -0.75 4.39 4.53 1b5qA1 THR 402 HB -0.28 0.04 0.07 -0.04 4.32 4.11 1b5qA1 THR 402 HG23 -0.22 0.07 -0.01 -0.04 1.22 1.02 1b5qA1 PHE 403 H -0.35 0.41 0.19 -0.55 8.34 8.04 1b5qA1 PHE 403 HA -0.01 -0.05 0.41 -0.75 4.62 4.22 1b5qA1 PHE 403 HB2 -0.07 -0.03 0.18 -0.04 3.15 3.18 1b5qA1 PHE 403 HB3 -0.12 0.07 0.22 -0.04 3.06 3.19 1b5qA1 PHE 403 HD2 -0.15 0.13 -0.24 -0.04 7.28 6.97 1b5qA1 PHE 403 HE2 -0.33 0.05 -0.17 -0.04 7.38 6.88 1b5qA1 PHE 403 HZ -0.31 0.04 -0.22 -0.04 7.32 6.79 1b5qA1 SER 404 H 0.25 -0.06 0.16 -0.55 8.46 8.27 1b5qA1 SER 404 HA 0.14 0.24 0.77 -0.75 4.49 4.89 1b5qA1 SER 404 HB2 0.55 0.21 0.11 -0.04 3.95 4.78 1b5qA1 SER 404 HB3 0.28 -0.16 0.12 -0.04 3.93 4.13 1b5qA1 ASN 405 H -0.07 0.67 0.36 -0.55 8.53 8.95 1b5qA1 ASN 405 HA 0.12 0.13 0.72 -0.75 4.76 4.98 1b5qA1 ASN 405 HB2 0.11 0.16 -0.13 -0.04 2.88 2.97 1b5qA1 ASN 405 HB3 -0.05 -0.06 -0.07 -0.04 2.79 2.57 1b5qA1 ASN 405 HD21 -0.08 -0.05 -0.22 -0.04 7.03 6.63 1b5qA1 ASN 405 HD22 -0.05 -0.03 -0.28 -0.04 7.74 7.33 1b5qA1 TRP 406 H 0.05 0.17 0.09 -0.55 7.97 7.74 1b5qA1 TRP 406 HA -1.11 0.19 0.73 -0.75 4.62 3.68 1b5qA1 TRP 406 HB2 -0.06 -0.00 0.05 -0.04 3.23 3.18 1b5qA1 TRP 406 HB3 -0.19 -0.05 0.13 -0.04 3.23 3.08 1b5qA1 TRP 406 HD1 -0.10 0.15 -0.35 -0.04 7.22 6.88 1b5qA1 TRP 406 HE1 0.06 0.55 -0.02 -0.04 10.20 10.75 1b5qA1 TRP 406 HE3 -0.19 -0.03 -0.02 -0.04 7.59 7.31 1b5qA1 TRP 406 HZ2 0.05 -0.14 -0.50 -0.04 7.44 6.82 1b5qA1 TRP 406 HZ3 -0.61 0.07 -0.01 -0.04 7.13 6.54 1b5qA1 TRP 406 HH2 -0.10 -0.02 -0.03 -0.04 7.19 7.00 1b5qA1 PRO 407 HA -0.03 0.16 0.75 -0.51 4.44 4.81 1b5qA1 PRO 407 HB2 -0.02 0.18 -0.01 -0.04 2.28 2.39 1b5qA1 PRO 407 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 1b5qA1 PRO 407 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 1b5qA1 PRO 407 HG3 -0.19 0.18 0.15 -0.04 2.03 2.12 1b5qA1 PRO 407 HD2 -0.51 0.04 0.26 -0.04 3.68 3.42 1b5qA1 PRO 407 HD3 -0.90 0.25 0.52 -0.04 3.65 3.48 1b5qA1 VAL 408 H -0.01 0.49 0.14 -0.55 8.24 8.32 1b5qA1 VAL 408 HA 0.04 -0.07 0.29 -0.75 4.13 3.63 1b5qA1 VAL 408 HB -0.03 -0.04 -0.30 -0.04 2.12 1.71 1b5qA1 VAL 408 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 1b5qA1 VAL 408 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 1b5qA1 GLY 409 H 0.09 0.09 0.05 -0.55 8.43 8.11 1b5qA1 GLY 409 HA2 0.07 -0.02 0.29 -0.51 4.01 3.83 1b5qA1 GLY 409 HA3 0.07 0.26 0.82 -0.51 4.01 4.65 1b5qA1 VAL 410 H 0.22 0.55 -0.16 -0.55 8.24 8.30 1b5qA1 VAL 410 HA 0.17 0.09 0.75 -0.75 4.13 4.39 1b5qA1 VAL 410 HB 0.18 0.04 0.11 -0.04 2.12 2.40 1b5qA1 VAL 410 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 1b5qA1 VAL 410 HG23 0.09 0.02 -0.16 -0.04 0.95 0.85 1b5qA1 ASN 411 H 0.22 0.09 0.16 -0.55 8.53 8.46 1b5qA1 ASN 411 HA 0.36 0.30 1.00 -0.75 4.76 5.66 1b5qA1 ASN 411 HB2 0.19 -0.06 0.11 -0.04 2.88 3.08 1b5qA1 ASN 411 HB3 0.16 0.13 0.05 -0.04 2.79 3.09 1b5qA1 ASN 411 HD21 0.11 -0.02 0.06 -0.04 7.03 7.14 1b5qA1 ASN 411 HD22 0.10 0.43 0.16 -0.04 7.74 8.39 1b5qA1 ARG 412 H 0.28 0.27 0.13 -0.55 8.46 8.60 1b5qA1 ARG 412 HA 0.60 0.12 0.33 -0.75 4.34 4.63 1b5qA1 ARG 412 HB2 0.26 0.07 0.12 -0.04 1.90 2.31 1b5qA1 ARG 412 HB3 0.20 0.07 0.20 -0.04 1.80 2.23 1b5qA1 ARG 412 HG2 0.15 0.03 -0.01 -0.04 1.67 1.80 1b5qA1 ARG 412 HG3 0.18 -0.02 -0.32 -0.04 1.67 1.48 1b5qA1 ARG 412 HD2 0.15 0.02 -0.01 -0.04 3.22 3.33 1b5qA1 ARG 412 HD3 0.31 -0.06 0.09 -0.04 3.22 3.53 1b5qA1 TYR 413 H 0.28 0.09 -0.16 -0.55 8.29 7.96 1b5qA1 TYR 413 HA 0.04 0.12 0.38 -0.75 4.56 4.35 1b5qA1 TYR 413 HB2 0.04 0.01 0.08 -0.04 3.06 3.15 1b5qA1 TYR 413 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 1b5qA1 TYR 413 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 1b5qA1 TYR 413 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1b5qA1 GLU 414 H 0.23 0.04 -0.22 -0.55 8.60 8.09 1b5qA1 GLU 414 HA -0.01 0.11 0.53 -0.75 4.29 4.17 1b5qA1 GLU 414 HB2 0.16 -0.08 0.12 -0.04 2.09 2.25 1b5qA1 GLU 414 HB3 0.10 0.05 0.01 -0.04 1.99 2.11 1b5qA1 GLU 414 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 1b5qA1 GLU 414 HG3 0.12 -0.02 0.04 -0.04 2.34 2.44 1b5qA1 TYR 415 H 0.09 0.54 -0.17 -0.55 8.29 8.20 1b5qA1 TYR 415 HA -0.51 0.07 0.43 -0.75 4.56 3.79 1b5qA1 TYR 415 HB2 -1.02 -0.01 -0.00 -0.04 3.06 1.98 1b5qA1 TYR 415 HB3 -0.25 0.03 0.10 -0.04 2.98 2.82 1b5qA1 TYR 415 HD2 -0.99 -0.01 -0.05 -0.04 7.15 6.06 1b5qA1 TYR 415 HE2 -0.57 0.03 -0.09 -0.04 6.85 6.17 1b5qA1 ASP 416 H -0.07 0.62 -0.15 -0.55 8.40 8.25 1b5qA1 ASP 416 HA -0.37 0.02 0.39 -0.75 4.63 3.92 1b5qA1 ASP 416 HB2 -0.19 0.08 0.16 -0.04 2.71 2.71 1b5qA1 ASP 416 HB3 -0.18 -0.04 0.04 -0.04 2.70 2.48 1b5qA1 GLN 417 H -0.27 0.33 -0.43 -0.55 8.47 7.55 1b5qA1 GLN 417 HA -0.13 -0.01 0.44 -0.75 4.36 3.91 1b5qA1 GLN 417 HB2 -0.06 0.23 0.15 -0.04 2.15 2.43 1b5qA1 GLN 417 HB3 0.29 -0.03 0.03 -0.04 2.02 2.26 1b5qA1 GLN 417 HG2 -0.34 -0.05 0.03 -0.04 2.40 1.99 1b5qA1 GLN 417 HG3 -0.57 0.15 0.08 -0.04 2.39 2.01 1b5qA1 GLN 417 HE21 0.18 -0.06 -0.00 -0.04 6.97 7.04 1b5qA1 GLN 417 HE22 -0.20 -0.01 -0.02 -0.04 7.69 7.42 1b5qA1 LEU 418 H -0.36 0.53 -0.49 -0.55 8.37 7.51 1b5qA1 LEU 418 HA -0.31 0.02 0.37 -0.75 4.35 3.68 1b5qA1 LEU 418 HB2 -0.69 0.33 0.15 -0.04 1.64 1.39 1b5qA1 LEU 418 HB3 -0.39 -0.09 -0.15 -0.04 1.64 0.97 1b5qA1 LEU 418 HG -0.38 0.03 0.00 -0.04 1.64 1.26 1b5qA1 LEU 418 HD13 -0.60 -0.04 0.01 -0.04 0.93 0.27 1b5qA1 LEU 418 HD23 -0.25 0.00 -0.14 -0.04 0.89 0.46 1b5qA1 ARG 419 H -0.32 0.33 -0.22 -0.55 8.46 7.70 1b5qA1 ARG 419 HA -0.14 0.02 0.47 -0.75 4.34 3.93 1b5qA1 ARG 419 HB2 -0.31 -0.04 0.08 -0.04 1.90 1.59 1b5qA1 ARG 419 HB3 -0.18 0.11 0.06 -0.04 1.80 1.74 1b5qA1 ARG 419 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.53 1b5qA1 ARG 419 HG3 -0.10 -0.03 0.07 -0.04 1.67 1.56 1b5qA1 ARG 419 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1b5qA1 ARG 419 HD3 -0.07 -0.11 0.01 -0.04 3.22 3.01 1b5qA1 ALA 420 H -0.07 0.14 -0.38 -0.55 8.40 7.54 1b5qA1 ALA 420 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1b5qA1 ALA 420 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1b5qA1 PRO 421 HA -0.04 0.16 0.56 -0.51 4.44 4.61 1b5qA1 PRO 421 HB2 -0.62 0.08 -0.22 -0.04 2.28 1.48 1b5qA1 PRO 421 HB3 -1.21 -0.06 0.02 -0.04 2.02 0.72 1b5qA1 PRO 421 HG2 -0.15 -0.05 -0.01 -0.04 2.03 1.78 1b5qA1 PRO 421 HG3 -0.24 0.02 0.02 -0.04 2.03 1.79 1b5qA1 PRO 421 HD2 -0.04 0.00 0.21 -0.04 3.68 3.81 1b5qA1 PRO 421 HD3 -0.04 0.16 0.22 -0.04 3.65 3.95 1b5qA1 VAL 422 H -0.16 0.70 0.15 -0.55 8.24 8.38 1b5qA1 VAL 422 HA 0.11 0.10 0.81 -0.75 4.13 4.40 1b5qA1 VAL 422 HB -0.22 -0.00 0.17 -0.04 2.12 2.02 1b5qA1 VAL 422 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.79 1b5qA1 VAL 422 HG23 -0.19 0.02 -0.09 -0.04 0.95 0.65 1b5qA1 GLY 423 H 0.04 0.16 0.01 -0.55 8.43 8.09 1b5qA1 GLY 423 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 1b5qA1 GLY 423 HA3 0.08 0.00 0.38 -0.51 4.01 3.97 1b5qA1 ARG 424 H 0.06 0.14 0.19 -0.55 8.46 8.29 1b5qA1 ARG 424 HA 0.32 0.18 0.74 -0.75 4.34 4.82 1b5qA1 ARG 424 HB2 0.04 -0.00 0.08 -0.04 1.90 1.97 1b5qA1 ARG 424 HB3 -0.02 -0.03 0.24 -0.04 1.80 1.94 1b5qA1 ARG 424 HG2 -0.14 0.00 0.03 -0.04 1.67 1.52 1b5qA1 ARG 424 HG3 0.04 -0.10 -0.08 -0.04 1.67 1.50 1b5qA1 ARG 424 HD2 -0.05 0.06 -0.10 -0.04 3.22 3.09 1b5qA1 ARG 424 HD3 -0.30 0.30 -0.00 -0.04 3.22 3.17 1b5qA1 VAL 425 H -0.19 0.64 -0.20 -0.55 8.24 7.94 1b5qA1 VAL 425 HA -0.08 0.11 0.93 -0.75 4.13 4.34 1b5qA1 VAL 425 HB -0.38 -0.01 0.19 -0.04 2.12 1.89 1b5qA1 VAL 425 HG13 -0.42 -0.01 -0.13 -0.04 0.97 0.37 1b5qA1 VAL 425 HG23 -0.44 -0.01 -0.06 -0.04 0.95 0.40 1b5qA1 TYR 426 H 0.04 0.71 0.36 -0.55 8.29 8.84 1b5qA1 TYR 426 HA -0.13 0.17 0.80 -0.75 4.56 4.65 1b5qA1 TYR 426 HB2 -0.12 0.00 0.09 -0.04 3.06 3.00 1b5qA1 TYR 426 HB3 -0.10 0.03 0.03 -0.04 2.98 2.90 1b5qA1 TYR 426 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 1b5qA1 TYR 426 HE2 0.09 0.02 -0.12 -0.04 6.85 6.80 1b5qA1 PHE 427 H 0.11 0.34 0.16 -0.55 8.34 8.40 1b5qA1 PHE 427 HA 0.01 0.16 1.06 -0.75 4.62 5.10 1b5qA1 PHE 427 HB2 -0.09 0.14 -0.02 -0.04 3.15 3.15 1b5qA1 PHE 427 HB3 -0.05 -0.01 -0.05 -0.04 3.06 2.91 1b5qA1 PHE 427 HD2 -0.06 0.05 -0.15 -0.04 7.28 7.08 1b5qA1 PHE 427 HE2 -0.17 -0.04 -0.10 -0.04 7.38 7.03 1b5qA1 PHE 427 HZ -0.55 -0.07 -0.10 -0.04 7.32 6.57 1b5qA1 THR 428 H 0.09 0.69 0.32 -0.55 8.28 8.84 1b5qA1 THR 428 HA -0.05 0.22 0.62 -0.75 4.39 4.42 1b5qA1 THR 428 HB -0.02 0.10 -0.25 -0.04 4.32 4.10 1b5qA1 THR 428 HG23 -0.01 -0.02 -0.39 -0.04 1.22 0.76 1b5qA1 GLY 429 H -0.07 0.13 -0.03 -0.55 8.43 7.91 1b5qA1 GLY 429 HA2 0.01 -0.12 0.35 -0.51 4.01 3.74 1b5qA1 GLY 429 HA3 -0.05 0.35 0.81 -0.51 4.01 4.61 1b5qA1 GLU 430 H 0.09 0.14 0.15 -0.55 8.60 8.44 1b5qA1 GLU 430 HA 0.06 0.11 0.15 -0.75 4.29 3.85 1b5qA1 GLU 430 HB2 0.10 -0.15 0.18 -0.04 2.09 2.18 1b5qA1 GLU 430 HB3 0.07 0.03 0.16 -0.04 1.99 2.21 1b5qA1 GLU 430 HG2 0.11 0.11 0.09 -0.04 2.34 2.61 1b5qA1 GLU 430 HG3 0.21 -0.04 0.17 -0.04 2.34 2.65 1b5qA1 HIS 431 H 0.17 0.09 -0.29 -0.55 8.41 7.84 1b5qA1 HIS 431 HA 0.11 0.06 0.44 -0.75 4.63 4.49 1b5qA1 HIS 431 HB2 -0.12 0.18 0.06 -0.04 3.26 3.34 1b5qA1 HIS 431 HB3 0.08 -0.12 0.08 -0.04 3.20 3.20 1b5qA1 HIS 431 HD2 -0.18 0.14 -0.27 -0.04 6.97 6.62 1b5qA1 HIS 431 HE1 0.04 0.22 -0.09 -0.04 7.75 7.88 1b5qA1 THR 432 H -0.34 0.46 -0.65 -0.55 8.28 7.20 1b5qA1 THR 432 HA -0.45 0.28 0.74 -0.75 4.39 4.21 1b5qA1 THR 432 HB -0.21 0.04 0.01 -0.04 4.32 4.12 1b5qA1 THR 432 HG23 -0.39 0.01 -0.48 -0.04 1.22 0.33 1b5qA1 SER 433 H 0.01 0.28 -0.22 -0.55 8.46 7.99 1b5qA1 SER 433 HA 0.05 0.05 0.48 -0.75 4.49 4.32 1b5qA1 SER 433 HB2 0.15 0.09 0.01 -0.04 3.95 4.16 1b5qA1 SER 433 HB3 0.18 0.14 -0.14 -0.04 3.93 4.06 1b5qA1 GLU 434 H 0.01 0.14 0.13 -0.55 8.60 8.34 1b5qA1 GLU 434 HA 0.03 0.18 0.28 -0.75 4.29 4.03 1b5qA1 GLU 434 HB2 -0.07 0.09 0.12 -0.04 2.09 2.18 1b5qA1 GLU 434 HB3 -0.09 -0.10 0.11 -0.04 1.99 1.87 1b5qA1 GLU 434 HG2 -0.74 -0.03 -0.13 -0.04 2.34 1.40 1b5qA1 GLU 434 HG3 -0.50 0.03 0.03 -0.04 2.34 1.87 1b5qA1 HIS 435 H -0.17 -0.07 -0.16 -0.55 8.41 7.47 1b5qA1 HIS 435 HA -0.07 0.38 1.07 -0.75 4.63 5.25 1b5qA1 HIS 435 HB2 -1.05 -0.05 -0.09 -0.04 3.26 2.03 1b5qA1 HIS 435 HB3 -0.54 -0.05 0.09 -0.04 3.20 2.65 1b5qA1 HIS 435 HD2 -0.11 -0.03 -0.11 -0.04 6.97 6.66 1b5qA1 HIS 435 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1b5qA1 TYR 436 H 0.07 0.02 -0.21 -0.55 8.29 7.61 1b5qA1 TYR 436 HA 0.22 0.31 0.97 -0.75 4.56 5.31 1b5qA1 TYR 436 HB2 0.21 -0.09 0.07 -0.04 3.06 3.21 1b5qA1 TYR 436 HB3 0.17 -0.06 0.10 -0.04 2.98 3.16 1b5qA1 TYR 436 HD2 0.19 -0.02 -0.10 -0.04 7.15 7.18 1b5qA1 TYR 436 HE2 -0.05 0.06 -0.27 -0.04 6.85 6.55 1b5qA1 ASN 437 H 0.23 0.24 -0.19 -0.55 8.53 8.27 1b5qA1 ASN 437 HA 0.21 0.14 0.46 -0.75 4.76 4.81 1b5qA1 ASN 437 HB2 0.29 -0.09 -0.01 -0.04 2.88 3.03 1b5qA1 ASN 437 HB3 0.26 0.16 0.04 -0.04 2.79 3.21 1b5qA1 ASN 437 HD21 0.38 0.06 -0.03 -0.04 7.03 7.40 1b5qA1 ASN 437 HD22 0.25 0.00 -0.06 -0.04 7.74 7.89 1b5qA1 GLY 438 H 0.12 -0.02 0.14 -0.55 8.43 8.12 1b5qA1 GLY 438 HA2 -0.04 -0.08 0.40 -0.51 4.01 3.78 1b5qA1 GLY 438 HA3 -0.27 0.30 0.63 -0.51 4.01 4.17 1b5qA1 TYR 439 H 0.01 0.21 0.05 -0.55 8.29 8.02 1b5qA1 TYR 439 HA -0.22 0.31 1.05 -0.75 4.56 4.95 1b5qA1 TYR 439 HB2 -0.66 -0.00 0.09 -0.04 3.06 2.45 1b5qA1 TYR 439 HB3 -0.75 -0.18 0.18 -0.04 2.98 2.19 1b5qA1 TYR 439 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.98 1b5qA1 TYR 439 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.82 1b5qA1 VAL 440 H 0.04 0.28 0.25 -0.55 8.24 8.26 1b5qA1 VAL 440 HA -0.02 0.06 0.57 -0.75 4.13 3.98 1b5qA1 VAL 440 HB 0.13 0.04 0.21 -0.04 2.12 2.45 1b5qA1 VAL 440 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 1b5qA1 VAL 440 HG23 -0.21 0.02 0.09 -0.04 0.95 0.81 1b5qA1 HIS 441 H -0.06 0.17 0.01 -0.55 8.41 7.99 1b5qA1 HIS 441 HA 0.06 0.09 0.41 -0.75 4.63 4.44 1b5qA1 HIS 441 HB2 -0.15 0.08 0.05 -0.04 3.26 3.20 1b5qA1 HIS 441 HB3 -0.14 -0.04 0.11 -0.04 3.20 3.09 1b5qA1 HIS 441 HD2 -0.40 0.01 -0.11 -0.04 6.97 6.42 1b5qA1 HIS 441 HE1 -0.50 0.10 0.12 -0.04 7.75 7.42 1b5qA1 GLY 442 H -0.24 0.03 -0.44 -0.55 8.43 7.23 1b5qA1 GLY 442 HA2 0.30 0.03 0.44 -0.51 4.01 4.27 1b5qA1 GLY 442 HA3 0.17 0.32 0.31 -0.51 4.01 4.30 1b5qA1 ALA 443 H 0.06 0.51 -0.05 -0.55 8.40 8.38 1b5qA1 ALA 443 HA 0.05 -0.05 0.22 -0.75 4.34 3.81 1b5qA1 ALA 443 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 1b5qA1 TYR 444 H 0.21 0.52 -0.22 -0.55 8.29 8.25 1b5qA1 TYR 444 HA 0.04 0.04 0.27 -0.75 4.56 4.16 1b5qA1 TYR 444 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 1b5qA1 TYR 444 HB3 0.07 0.03 0.17 -0.04 2.98 3.20 1b5qA1 TYR 444 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 1b5qA1 TYR 444 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 1b5qA1 LEU 445 H 0.24 0.66 -0.01 -0.55 8.37 8.71 1b5qA1 LEU 445 HA -0.12 0.07 0.46 -0.75 4.35 4.01 1b5qA1 LEU 445 HB2 0.26 0.00 0.13 -0.04 1.64 1.98 1b5qA1 LEU 445 HB3 0.18 -0.00 0.07 -0.04 1.64 1.85 1b5qA1 LEU 445 HG 0.36 0.01 0.10 -0.04 1.64 2.07 1b5qA1 LEU 445 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1b5qA1 LEU 445 HD23 0.17 0.01 0.02 -0.04 0.89 1.06 1b5qA1 SER 446 H 0.06 0.47 -0.43 -0.55 8.46 8.01 1b5qA1 SER 446 HA 0.00 0.05 0.30 -0.75 4.49 4.09 1b5qA1 SER 446 HB2 -0.05 0.08 -0.11 -0.04 3.95 3.83 1b5qA1 SER 446 HB3 0.02 0.08 -0.04 -0.04 3.93 3.96 1b5qA1 GLY 447 H -0.06 0.45 -0.20 -0.55 8.43 8.07 1b5qA1 GLY 447 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 1b5qA1 GLY 447 HA3 -0.09 0.07 0.30 -0.51 4.01 3.78 1b5qA1 ILE 448 H -0.19 0.30 -0.26 -0.55 8.25 7.55 1b5qA1 ILE 448 HA -0.14 0.07 0.29 -0.75 4.18 3.65 1b5qA1 ILE 448 HB -0.15 0.06 0.18 -0.04 1.89 1.93 1b5qA1 ILE 448 HG12 -0.20 0.03 0.01 -0.04 1.49 1.29 1b5qA1 ILE 448 HG13 -0.39 -0.01 -0.00 -0.04 1.21 0.77 1b5qA1 ILE 448 HG23 -0.07 0.00 -0.11 -0.04 0.93 0.70 1b5qA1 ILE 448 HD13 -0.39 -0.02 -0.03 -0.04 0.88 0.39 1b5qA1 ASP 449 H -0.05 0.60 -0.03 -0.55 8.40 8.37 1b5qA1 ASP 449 HA -0.03 0.03 0.37 -0.75 4.63 4.25 1b5qA1 ASP 449 HB2 -0.02 0.02 0.16 -0.04 2.71 2.84 1b5qA1 ASP 449 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 1b5qA1 SER 450 H -0.05 0.58 -0.16 -0.55 8.46 8.29 1b5qA1 SER 450 HA -0.00 0.07 0.41 -0.75 4.49 4.21 1b5qA1 SER 450 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 1b5qA1 SER 450 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.82 1b5qA1 ALA 451 H -0.09 0.61 -0.16 -0.55 8.40 8.21 1b5qA1 ALA 451 HA -0.16 -0.01 0.40 -0.75 4.34 3.82 1b5qA1 ALA 451 HB3 -0.12 0.01 0.06 -0.04 1.41 1.31 1b5qA1 GLU 452 H -0.08 0.57 -0.19 -0.55 8.60 8.35 1b5qA1 GLU 452 HA -0.08 0.01 0.46 -0.75 4.29 3.92 1b5qA1 GLU 452 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 1b5qA1 GLU 452 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.92 1b5qA1 GLU 452 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.20 1b5qA1 GLU 452 HG3 -0.07 0.25 0.08 -0.04 2.34 2.56 1b5qA1 ILE 453 H -0.05 0.46 -0.25 -0.55 8.25 7.87 1b5qA1 ILE 453 HA -0.01 0.02 0.35 -0.75 4.18 3.78 1b5qA1 ILE 453 HB 0.04 0.20 0.23 -0.04 1.89 2.31 1b5qA1 ILE 453 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 1b5qA1 ILE 453 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1b5qA1 ILE 453 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.98 1b5qA1 ILE 453 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1b5qA1 LEU 454 H -0.21 0.46 -0.15 -0.55 8.37 7.93 1b5qA1 LEU 454 HA -0.57 0.04 0.43 -0.75 4.35 3.50 1b5qA1 LEU 454 HB2 -1.09 -0.01 0.06 -0.04 1.64 0.56 1b5qA1 LEU 454 HB3 -0.43 0.10 0.16 -0.04 1.64 1.42 1b5qA1 LEU 454 HG -0.53 0.02 -0.22 -0.04 1.64 0.87 1b5qA1 LEU 454 HD13 -1.35 -0.02 -0.04 -0.04 0.93 -0.53 1b5qA1 LEU 454 HD23 -0.46 -0.02 -0.15 -0.04 0.89 0.22 1b5qA1 ILE 455 H -0.20 0.70 -0.11 -0.55 8.25 8.09 1b5qA1 ILE 455 HA -0.19 -0.01 0.32 -0.75 4.18 3.55 1b5qA1 ILE 455 HB -0.11 0.09 0.17 -0.04 1.89 2.00 1b5qA1 ILE 455 HG12 -0.12 -0.02 0.01 -0.04 1.49 1.32 1b5qA1 ILE 455 HG13 -0.17 0.07 0.04 -0.04 1.21 1.11 1b5qA1 ILE 455 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.68 1b5qA1 ILE 455 HD13 -0.10 -0.03 -0.19 -0.04 0.88 0.52 1b5qA1 ASN 456 H -0.09 0.70 -0.12 -0.55 8.53 8.48 1b5qA1 ASN 456 HA -0.05 -0.04 0.45 -0.75 4.76 4.37 1b5qA1 ASN 456 HB2 -0.03 0.14 0.14 -0.04 2.88 3.10 1b5qA1 ASN 456 HB3 -0.02 0.01 0.09 -0.04 2.79 2.83 1b5qA1 ASN 456 HD21 -0.02 -0.10 -0.02 -0.04 7.03 6.85 1b5qA1 ASN 456 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.70 1b5qA1 CYS 457 H -0.08 0.41 -0.37 -0.55 8.50 7.91 1b5qA1 CYS 457 HA 0.01 -0.06 0.13 -0.75 4.58 3.90 1b5qA1 CYS 457 HB2 0.08 0.06 0.05 -0.04 2.97 3.12 1b5qA1 CYS 457 HB3 -0.01 0.07 0.14 -0.04 2.97 3.13 1b5qA1 ALA 458 H -0.20 0.92 0.11 -0.55 8.40 8.67 1b5qA1 ALA 458 HA 0.00 0.04 0.41 -0.75 4.34 4.03 1b5qA1 ALA 458 HB3 -0.35 -0.03 0.02 -0.04 1.41 1.00 1b5qA1 GLN 459 H -0.09 0.91 0.06 -0.55 8.47 8.80 1b5qA1 GLN 459 HA -0.02 0.22 0.98 -0.75 4.36 4.79 1b5qA1 GLN 459 HB2 -0.05 0.06 0.09 -0.04 2.15 2.21 1b5qA1 GLN 459 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 1b5qA1 GLN 459 HG2 -0.04 -0.00 -0.06 -0.04 2.40 2.26 1b5qA1 GLN 459 HG3 -0.09 -0.05 0.00 -0.04 2.39 2.21 1b5qA1 GLN 459 HE21 -0.04 0.27 -0.00 -0.04 6.97 7.16 1b5qA1 GLN 459 HE22 -0.05 -0.05 -0.07 -0.04 7.69 7.48 1b5qA1 LYS 460 H -0.03 0.30 -0.06 -0.55 8.42 8.08 1b5qA1 LYS 460 HA -0.01 0.20 0.97 -0.75 4.32 4.73 1b5qA1 LYS 460 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 1b5qA1 LYS 460 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.81 1b5qA1 LYS 460 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.31 1b5qA1 LYS 460 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1b5qA1 LYS 460 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1b5qA1 LYS 460 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 1b5qA1 LYS 460 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1b5qA1 LYS 460 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.86 1b5qA1 LYS 461 H -0.00 0.26 -0.41 -0.55 8.42 7.71 1b5qA1 LYS 461 HA 0.02 0.24 0.34 -0.75 4.32 4.17 1b5qA1 LYS 461 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 1b5qA1 LYS 461 HB3 0.02 -0.11 0.18 -0.04 1.79 1.84 1b5qA1 LYS 461 HG2 0.02 0.03 -0.33 -0.04 1.46 1.14 1b5qA1 LYS 461 HG3 0.02 -0.09 -0.06 -0.04 1.46 1.28 1b5qA1 LYS 461 HD2 0.04 -0.12 0.03 -0.04 1.69 1.60 1b5qA1 LYS 461 HD3 0.04 0.31 0.06 -0.04 1.68 2.05 1b5qA1 LYS 461 HE2 0.03 0.12 -0.01 -0.04 2.99 3.09 1b5qA1 LYS 461 HE3 0.03 -0.12 0.00 -0.04 2.99 2.87 1b5qA1 MET 462 H 0.00 0.67 -0.25 -0.55 8.47 8.34 1b5qA1 MET 462 HA 0.01 0.08 0.89 -0.75 4.52 4.75 1b5qA1 MET 462 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 1b5qA1 MET 462 HB3 0.00 -0.07 0.03 -0.04 2.03 1.96 1b5qA1 MET 462 HG2 0.00 0.09 -0.18 -0.04 2.63 2.50 1b5qA1 MET 462 HG3 -0.00 0.20 -0.22 -0.04 2.56 2.50 1b5qA1 MET 462 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 1b5qA1 CYS 463 H 0.02 0.17 -0.17 -0.55 8.50 7.98 1b5qA1 CYS 463 HA 0.04 0.21 0.48 -0.75 4.58 4.56 1b5qA1 CYS 463 HB2 0.03 -0.01 0.02 -0.04 2.97 2.98 1b5qA1 CYS 463 HB3 0.06 0.04 0.01 -0.04 2.97 3.04