============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TRP 12 1.040 -28.380 90.549 12.136 -99.200 -91.000 TRP6 12 1.020 -29.822 92.208 11.244 -99.200 -91.000 HIS 17 0.900 -26.524 99.919 -0.413 -99.200 -91.000 TYR 45 0.840 -14.493 50.771 10.092 -99.200 -91.000 TYR 53 0.840 -16.908 63.848 13.095 -99.200 -91.000 TRP 56 1.040 -24.204 64.567 10.306 -99.200 -91.000 TRP6 56 1.020 -23.753 65.183 12.547 -99.200 -91.000 PHE 64 1.000 -9.671 62.542 -4.177 -99.200 -91.000 TYR 69 0.840 -7.992 57.295 -8.978 -99.200 -91.000 TYR 77 0.840 -6.165 40.433 -7.045 -99.200 -91.000 TYR 80 0.840 0.751 35.611 -4.619 -99.200 -91.000 PHE 82 1.000 -1.540 44.977 -10.302 -99.200 -91.000 PHE 83 1.000 -1.894 44.585 -5.266 -99.200 -91.000 TYR 108 0.840 -12.673 67.164 -2.853 -99.200 -91.000 PHE 119 1.000 -2.657 59.198 -2.414 -99.200 -91.000 HIS 130 0.900 10.933 63.339 -0.000 -99.200 -91.000 HIS 134 0.900 8.208 67.796 -4.778 -99.200 -91.000 PHE 135 1.000 -0.563 66.425 -4.821 -99.200 -91.000 PHE 141 1.000 -3.525 70.959 -2.252 -99.200 -91.000 PHE 144 1.000 -3.428 64.033 11.264 -99.200 -91.000 PHE 145 1.000 2.157 61.670 6.058 -99.200 -91.000 TYR 170 0.840 -9.323 38.455 -3.169 -99.200 -91.000 PHE 182 1.000 -6.198 41.450 1.328 -99.200 -91.000 TYR 189 0.840 1.519 46.104 -0.222 -99.200 -91.000 TYR 193 0.840 4.460 48.951 7.707 -99.200 -91.000 PHE 217 1.000 -6.051 55.982 19.644 -99.200 -91.000 HIS 225 0.900 -10.338 74.620 12.201 -99.200 -91.000 TYR 232 0.840 -13.279 64.565 21.106 -99.200 -91.000 TYR 233 0.840 -15.185 60.232 13.786 -99.200 -91.000 HIS 238 0.900 -16.921 50.741 19.817 -99.200 -91.000 TYR 245 0.840 -31.933 48.366 19.124 -99.200 -91.000 HIS 249 0.900 -42.528 62.619 19.642 -99.200 -91.000 HIS 254 0.900 -48.441 71.065 20.729 -99.200 -91.000 PHE 273 1.000 -43.197 53.839 19.771 -99.200 -91.000 PHE 280 1.000 -37.562 46.310 18.665 -99.200 -91.000 TRP 292 1.040 -27.794 58.196 25.712 -99.200 -91.000 TRP6 292 1.020 -26.119 58.627 24.086 -99.200 -91.000 TYR 310 0.840 -35.756 58.305 31.636 -99.200 -91.000 TRP 313 1.040 -27.855 62.678 25.952 -99.200 -91.000 TRP6 313 1.020 -25.610 63.067 25.296 -99.200 -91.000 TYR 329 0.840 -45.482 71.779 9.259 -99.200 -91.000 TYR 336 0.840 -44.675 84.295 11.345 -99.200 -91.000 TYR 340 0.840 -45.643 76.727 3.992 -99.200 -91.000 TYR 348 0.840 -28.116 71.258 6.191 -99.200 -91.000 TYR 349 0.840 -27.017 75.290 3.723 -99.200 -91.000 TYR 350 0.840 -36.837 79.164 7.382 -99.200 -91.000 TYR 352 0.840 -39.294 77.055 11.671 -99.200 -91.000 TYR 358 0.840 -34.009 69.590 9.219 -99.200 -91.000 HIS 383 0.900 -38.495 65.593 20.342 -99.200 -91.000 TYR 393 0.840 -22.065 60.042 12.264 -99.200 -91.000 PHE 394 1.000 -25.401 56.717 13.744 -99.200 -91.000 TYR 404 0.840 -37.206 68.156 1.747 -99.200 -91.000 HIS 410 0.900 -46.921 55.455 17.453 -99.200 -91.000 TYR 420 0.840 -14.880 48.841 3.545 -99.200 -91.000 TYR 428 0.840 -46.402 50.589 12.315 -99.200 -91.000 HIS 437 0.900 -41.425 62.496 4.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwoA1 LEU 2 HA -0.05 -0.04 0.20 -0.75 4.35 3.71 2dwoA1 LEU 2 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.61 2dwoA1 LEU 2 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2dwoA1 LEU 2 HG -0.02 0.01 0.03 -0.04 1.64 1.61 2dwoA1 LEU 2 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2dwoA1 LEU 2 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 2dwoA1 GLU 3 H -0.01 0.16 0.05 -0.55 8.60 8.26 2dwoA1 GLU 3 HA -0.00 0.20 1.08 -0.75 4.29 4.82 2dwoA1 GLU 3 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 2dwoA1 GLU 3 HB3 0.02 -0.01 0.22 -0.04 1.99 2.17 2dwoA1 GLU 3 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 2dwoA1 GLU 3 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 2dwoA1 LEU 4 H 0.02 0.24 0.03 -0.55 8.37 8.11 2dwoA1 LEU 4 HA 0.09 0.11 0.92 -0.75 4.35 4.71 2dwoA1 LEU 4 HB2 0.17 -0.05 -0.15 -0.04 1.64 1.57 2dwoA1 LEU 4 HB3 0.27 0.03 -0.20 -0.04 1.64 1.69 2dwoA1 LEU 4 HG -0.02 -0.01 -0.43 -0.04 1.64 1.14 2dwoA1 LEU 4 HD13 -0.09 0.00 -0.16 -0.04 0.93 0.64 2dwoA1 LEU 4 HD23 0.04 0.01 -0.34 -0.04 0.89 0.56 2dwoA1 THR 5 H 0.18 0.80 0.33 -0.55 8.28 9.04 2dwoA1 THR 5 HA 0.26 0.14 0.80 -0.75 4.39 4.83 2dwoA1 THR 5 HB 0.05 0.01 -0.10 -0.04 4.32 4.24 2dwoA1 THR 5 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.07 2dwoA1 GLN 6 H -0.32 0.15 0.06 -0.55 8.47 7.82 2dwoA1 GLN 6 HA -0.70 0.21 0.62 -0.75 4.36 3.74 2dwoA1 GLN 6 HB2 -2.56 -0.02 -0.08 -0.04 2.15 -0.55 2dwoA1 GLN 6 HB3 -0.71 -0.02 0.02 -0.04 2.02 1.27 2dwoA1 GLN 6 HG2 -0.53 0.15 -0.34 -0.04 2.40 1.64 2dwoA1 GLN 6 HG3 -1.00 -0.01 -0.54 -0.04 2.39 0.80 2dwoA1 GLN 6 HE21 -0.15 -0.08 -0.01 -0.04 6.97 6.70 2dwoA1 GLN 6 HE22 -0.70 0.21 -0.08 -0.04 7.69 7.08 2dwoA1 SER 7 H -0.27 0.65 0.17 -0.55 8.46 8.45 2dwoA1 SER 7 HA -0.12 0.07 0.39 -0.75 4.49 4.07 2dwoA1 SER 7 HB2 -0.10 -0.04 0.10 -0.04 3.95 3.88 2dwoA1 SER 7 HB3 -0.11 0.21 0.16 -0.04 3.93 4.14 2dwoA1 ARG 8 H -0.08 0.14 0.18 -0.55 8.46 8.14 2dwoA1 ARG 8 HA -0.10 0.17 0.39 -0.75 4.34 4.05 2dwoA1 ARG 8 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.92 2dwoA1 ARG 8 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2dwoA1 ARG 8 HG2 -0.06 0.07 0.02 -0.04 1.67 1.67 2dwoA1 ARG 8 HG3 -0.04 -0.00 0.08 -0.04 1.67 1.67 2dwoA1 ARG 8 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2dwoA1 ARG 8 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2dwoA1 VAL 9 H -0.05 -0.00 -0.09 -0.55 8.24 7.54 2dwoA1 VAL 9 HA 0.05 0.19 0.56 -0.75 4.13 4.17 2dwoA1 VAL 9 HB -0.01 -0.09 0.09 -0.04 2.12 2.07 2dwoA1 VAL 9 HG13 0.11 0.04 -0.27 -0.04 0.97 0.80 2dwoA1 VAL 9 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 2dwoA1 GLN 10 H -0.08 0.00 -0.04 -0.55 8.47 7.81 2dwoA1 GLN 10 HA -0.12 0.26 0.53 -0.75 4.36 4.28 2dwoA1 GLN 10 HB2 -0.09 -0.10 0.03 -0.04 2.15 1.95 2dwoA1 GLN 10 HB3 -0.07 0.05 0.05 -0.04 2.02 2.01 2dwoA1 GLN 10 HG2 0.04 0.18 -0.05 -0.04 2.40 2.53 2dwoA1 GLN 10 HG3 -0.06 -0.09 -0.00 -0.04 2.39 2.20 2dwoA1 GLN 10 HE21 -0.09 0.05 -0.00 -0.04 6.97 6.89 2dwoA1 GLN 10 HE22 -0.10 -0.05 0.00 -0.04 7.69 7.51 2dwoA1 LYS 11 H -0.19 0.15 -0.48 -0.55 8.42 7.35 2dwoA1 LYS 11 HA -0.30 0.23 0.16 -0.75 4.32 3.66 2dwoA1 LYS 11 HB2 -0.18 0.19 0.13 -0.04 1.87 1.97 2dwoA1 LYS 11 HB3 -0.22 -0.12 0.13 -0.04 1.79 1.54 2dwoA1 LYS 11 HG2 -0.29 0.11 -0.46 -0.04 1.46 0.77 2dwoA1 LYS 11 HG3 -0.21 -0.08 -0.25 -0.04 1.46 0.87 2dwoA1 LYS 11 HD2 -0.19 -0.13 -0.06 -0.04 1.69 1.26 2dwoA1 LYS 11 HD3 -0.21 0.15 -0.12 -0.04 1.68 1.47 2dwoA1 LYS 11 HE2 -0.17 -0.17 -0.10 -0.04 2.99 2.51 2dwoA1 LYS 11 HE3 -0.10 -0.12 0.00 -0.04 2.99 2.73 2dwoA1 ILE 12 H -0.19 -0.05 -0.15 -0.55 8.25 7.30 2dwoA1 ILE 12 HA -0.11 0.19 0.75 -0.75 4.18 4.26 2dwoA1 ILE 12 HB -0.09 -0.11 0.04 -0.04 1.89 1.69 2dwoA1 ILE 12 HG12 -0.09 -0.04 -0.31 -0.04 1.49 1.01 2dwoA1 ILE 12 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.07 2dwoA1 ILE 12 HG23 -0.00 0.03 -0.18 -0.04 0.93 0.73 2dwoA1 ILE 12 HD13 -0.03 0.04 -0.08 -0.04 0.88 0.76 2dwoA1 TRP 13 H 0.13 0.17 0.12 -0.55 7.97 7.84 2dwoA1 TRP 13 HA -0.03 0.15 0.53 -0.75 4.62 4.52 2dwoA1 TRP 13 HB2 -0.02 -0.01 0.12 -0.04 3.23 3.27 2dwoA1 TRP 13 HB3 -0.02 0.02 -0.11 -0.04 3.23 3.07 2dwoA1 TRP 13 HD1 -0.02 0.01 0.04 -0.04 7.22 7.21 2dwoA1 TRP 13 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 2dwoA1 TRP 13 HE3 -0.02 0.01 -0.51 -0.04 7.59 7.03 2dwoA1 TRP 13 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 2dwoA1 TRP 13 HZ3 -0.01 0.09 -0.16 -0.04 7.13 7.01 2dwoA1 TRP 13 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.10 2dwoA1 VAL 14 H 0.12 0.66 0.39 -0.55 8.24 8.87 2dwoA1 VAL 14 HA 0.07 0.21 0.88 -0.75 4.13 4.54 2dwoA1 VAL 14 HB 0.01 0.08 0.06 -0.04 2.12 2.23 2dwoA1 VAL 14 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 2dwoA1 VAL 14 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 2dwoA1 PRO 15 HA 0.03 0.11 0.61 -0.51 4.44 4.68 2dwoA1 PRO 15 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.30 2dwoA1 PRO 15 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2dwoA1 PRO 15 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2dwoA1 PRO 15 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dwoA1 PRO 15 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 2dwoA1 PRO 15 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 2dwoA1 VAL 16 H -0.02 0.42 0.32 -0.55 8.24 8.41 2dwoA1 VAL 16 HA -0.09 0.02 0.42 -0.75 4.13 3.73 2dwoA1 VAL 16 HB -0.41 -0.03 -0.06 -0.04 2.12 1.57 2dwoA1 VAL 16 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 2dwoA1 VAL 16 HG23 -0.16 0.08 0.08 -0.04 0.95 0.91 2dwoA1 ASP 17 H -0.09 0.17 0.10 -0.55 8.40 8.02 2dwoA1 ASP 17 HA -0.06 0.20 0.89 -0.75 4.63 4.92 2dwoA1 ASP 17 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 2dwoA1 ASP 17 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.71 2dwoA1 HIS 18 H -0.08 0.26 -0.18 -0.55 8.41 7.87 2dwoA1 HIS 18 HA 0.01 0.05 0.46 -0.75 4.63 4.39 2dwoA1 HIS 18 HB2 0.01 -0.02 0.14 -0.04 3.26 3.35 2dwoA1 HIS 18 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 2dwoA1 HIS 18 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2dwoA1 HIS 18 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2dwoA1 ARG 19 H 0.05 0.44 0.23 -0.55 8.46 8.62 2dwoA1 ARG 19 HA 0.03 -0.02 0.27 -0.75 4.34 3.87 2dwoA1 ARG 19 HB2 0.03 -0.05 0.14 -0.04 1.90 1.98 2dwoA1 ARG 19 HB3 0.02 0.09 0.01 -0.04 1.80 1.88 2dwoA1 ARG 19 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 2dwoA1 ARG 19 HG3 0.01 0.06 0.10 -0.04 1.67 1.81 2dwoA1 ARG 19 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 2dwoA1 ARG 19 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 2dwoA1 PRO 20 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2dwoA1 PRO 20 HB2 0.01 -0.10 0.05 -0.04 2.28 2.21 2dwoA1 PRO 20 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 2dwoA1 PRO 20 HG2 0.01 0.04 -0.42 -0.04 2.03 1.62 2dwoA1 PRO 20 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 2dwoA1 PRO 20 HD2 0.02 0.04 0.16 -0.04 3.68 3.85 2dwoA1 PRO 20 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 2dwoA1 SER 21 H 0.01 0.08 0.10 -0.55 8.46 8.10 2dwoA1 SER 21 HA 0.01 0.07 0.35 -0.75 4.49 4.16 2dwoA1 SER 21 HB2 0.00 0.02 0.02 -0.04 3.95 3.96 2dwoA1 SER 21 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 2dwoA1 LEU 22 H 0.01 -0.00 -0.36 -0.55 8.37 7.47 2dwoA1 LEU 22 HA 0.01 0.23 0.81 -0.75 4.35 4.64 2dwoA1 LEU 22 HB2 0.00 -0.08 0.11 -0.04 1.64 1.64 2dwoA1 LEU 22 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 2dwoA1 LEU 22 HG 0.00 0.05 -0.05 -0.04 1.64 1.61 2dwoA1 LEU 22 HD13 0.00 0.04 -0.41 -0.04 0.93 0.52 2dwoA1 LEU 22 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2dwoA1 PRO 23 HA 0.01 -0.06 0.46 -0.51 4.44 4.33 2dwoA1 PRO 23 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 2dwoA1 PRO 23 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2dwoA1 PRO 23 HG2 0.00 -0.02 0.06 -0.04 2.03 2.04 2dwoA1 PRO 23 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 2dwoA1 PRO 23 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 2dwoA1 PRO 23 HD3 0.01 0.40 -0.13 -0.04 3.65 3.89 2dwoA1 ARG 24 H 0.00 0.08 0.21 -0.55 8.46 8.20 2dwoA1 ARG 24 HA 0.00 0.16 0.79 -0.75 4.34 4.54 2dwoA1 ARG 24 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2dwoA1 ARG 24 HB3 0.00 -0.08 0.07 -0.04 1.80 1.75 2dwoA1 ARG 24 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 2dwoA1 ARG 24 HG3 0.00 0.11 -0.06 -0.04 1.67 1.68 2dwoA1 ARG 24 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2dwoA1 ARG 24 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 2dwoA1 SER 25 H -0.00 -0.01 0.16 -0.55 8.46 8.07 2dwoA1 SER 25 HA -0.00 0.22 0.99 -0.75 4.49 4.95 2dwoA1 SER 25 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.85 2dwoA1 SER 25 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2dwoA1 CYS 26 H -0.00 -0.04 0.18 -0.55 8.50 8.09 2dwoA1 CYS 26 HA -0.00 0.01 0.35 -0.75 4.58 4.18 2dwoA1 CYS 26 HB2 -0.01 0.36 0.46 -0.04 2.97 3.74 2dwoA1 CYS 26 HB3 -0.00 -0.06 0.25 -0.04 2.97 3.12 2dwoA1 GLY 27 H -0.01 0.03 0.16 -0.55 8.43 8.06 2dwoA1 GLY 27 HA2 -0.01 -0.12 0.37 -0.51 4.01 3.74 2dwoA1 GLY 27 HA3 -0.01 0.22 0.36 -0.51 4.01 4.07 2dwoA1 PRO 28 HA -0.01 0.11 0.13 -0.51 4.44 4.15 2dwoA1 PRO 28 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2dwoA1 PRO 28 HB3 -0.02 0.06 0.06 -0.04 2.02 2.09 2dwoA1 PRO 28 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.96 2dwoA1 PRO 28 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 2dwoA1 PRO 28 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 2dwoA1 PRO 28 HD3 -0.01 0.08 0.30 -0.04 3.65 3.98 2dwoA1 ASN 32 HA 0.04 -0.10 0.19 -0.75 4.76 4.13 2dwoA1 ASN 32 HB2 0.05 0.00 0.08 -0.04 2.88 2.96 2dwoA1 ASN 32 HB3 0.06 -0.07 0.07 -0.04 2.79 2.81 2dwoA1 ASN 32 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2dwoA1 ASN 32 HD22 0.03 -0.04 0.03 -0.04 7.74 7.72 2dwoA1 SER 33 H 0.03 0.01 0.11 -0.55 8.46 8.06 2dwoA1 SER 33 HA 0.05 0.10 0.45 -0.75 4.49 4.33 2dwoA1 SER 33 HB2 0.04 -0.18 0.13 -0.04 3.95 3.90 2dwoA1 SER 33 HB3 0.09 0.27 0.15 -0.04 3.93 4.39 2dwoA1 PRO 34 HA -0.06 0.14 0.59 -0.51 4.44 4.60 2dwoA1 PRO 34 HB2 -0.34 -0.11 -0.03 -0.04 2.28 1.77 2dwoA1 PRO 34 HB3 -0.14 0.16 0.22 -0.04 2.02 2.22 2dwoA1 PRO 34 HG2 -0.04 -0.06 0.01 -0.04 2.03 1.89 2dwoA1 PRO 34 HG3 -0.03 0.13 0.01 -0.04 2.03 2.10 2dwoA1 PRO 34 HD2 0.14 0.12 0.29 -0.04 3.68 4.18 2dwoA1 PRO 34 HD3 0.03 0.18 0.24 -0.04 3.65 4.06 2dwoA1 THR 35 H -0.08 0.69 0.38 -0.55 8.28 8.72 2dwoA1 THR 35 HA -0.01 0.21 1.13 -0.75 4.39 4.97 2dwoA1 THR 35 HB -0.02 -0.03 0.06 -0.04 4.32 4.30 2dwoA1 THR 35 HG23 0.05 -0.05 -0.40 -0.04 1.22 0.78 2dwoA1 VAL 36 H 0.02 0.73 0.24 -0.55 8.24 8.68 2dwoA1 VAL 36 HA -0.00 0.17 1.00 -0.75 4.13 4.55 2dwoA1 VAL 36 HB 0.03 0.01 0.19 -0.04 2.12 2.30 2dwoA1 VAL 36 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 2dwoA1 VAL 36 HG23 0.09 0.01 -0.10 -0.04 0.95 0.91 2dwoA1 ILE 37 H 0.08 0.78 0.37 -0.55 8.25 8.92 2dwoA1 ILE 37 HA 0.09 0.21 0.84 -0.75 4.18 4.57 2dwoA1 ILE 37 HB 0.12 -0.07 0.14 -0.04 1.89 2.04 2dwoA1 ILE 37 HG12 0.19 0.00 -0.14 -0.04 1.49 1.51 2dwoA1 ILE 37 HG13 0.10 0.04 -0.16 -0.04 1.21 1.15 2dwoA1 ILE 37 HG23 0.17 -0.01 -0.21 -0.04 0.93 0.84 2dwoA1 ILE 37 HD13 0.14 -0.00 -0.15 -0.04 0.88 0.83 2dwoA1 VAL 38 H -0.20 0.80 0.40 -0.55 8.24 8.69 2dwoA1 VAL 38 HA 0.10 0.16 1.08 -0.75 4.13 4.71 2dwoA1 VAL 38 HB -0.80 -0.06 0.11 -0.04 2.12 1.34 2dwoA1 VAL 38 HG13 0.24 0.02 -0.10 -0.04 0.97 1.09 2dwoA1 VAL 38 HG23 -0.40 0.02 -0.14 -0.04 0.95 0.39 2dwoA1 MET 39 H 0.10 0.51 0.30 -0.55 8.47 8.83 2dwoA1 MET 39 HA 0.09 0.18 0.72 -0.75 4.52 4.76 2dwoA1 MET 39 HB2 0.02 -0.18 0.27 -0.04 2.15 2.22 2dwoA1 MET 39 HB3 0.04 -0.05 0.10 -0.04 2.03 2.08 2dwoA1 MET 39 HG2 0.06 0.08 -0.17 -0.04 2.63 2.55 2dwoA1 MET 39 HG3 0.03 -0.09 -0.06 -0.04 2.56 2.40 2dwoA1 MET 39 HE3 0.09 0.03 0.01 -0.04 2.10 2.19 2dwoA1 VAL 40 H 0.09 0.46 0.47 -0.55 8.24 8.71 2dwoA1 VAL 40 HA 0.10 0.36 0.88 -0.75 4.13 4.72 2dwoA1 VAL 40 HB 0.14 -0.13 0.00 -0.04 2.12 2.10 2dwoA1 VAL 40 HG13 0.18 0.01 -0.14 -0.04 0.97 0.98 2dwoA1 VAL 40 HG23 0.27 0.03 -0.30 -0.04 0.95 0.91 2dwoA1 GLY 41 H -0.01 0.53 0.20 -0.55 8.43 8.60 2dwoA1 GLY 41 HA2 -0.14 -0.03 0.36 -0.51 4.01 3.70 2dwoA1 GLY 41 HA3 -0.05 0.20 0.88 -0.51 4.01 4.53 2dwoA1 LEU 42 H -0.36 0.13 0.16 -0.55 8.37 7.76 2dwoA1 LEU 42 HA -0.45 0.05 0.46 -0.75 4.35 3.65 2dwoA1 LEU 42 HB2 -0.17 -0.00 0.07 -0.04 1.64 1.50 2dwoA1 LEU 42 HB3 -0.20 0.08 0.12 -0.04 1.64 1.60 2dwoA1 LEU 42 HG -0.73 -0.05 0.06 -0.04 1.64 0.89 2dwoA1 LEU 42 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2dwoA1 LEU 42 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.52 2dwoA1 PRO 43 HA -0.10 -0.02 0.50 -0.51 4.44 4.31 2dwoA1 PRO 43 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.24 2dwoA1 PRO 43 HB3 -0.20 -0.01 0.09 -0.04 2.02 1.86 2dwoA1 PRO 43 HG2 -0.34 0.03 0.08 -0.04 2.03 1.76 2dwoA1 PRO 43 HG3 -0.68 0.06 0.02 -0.04 2.03 1.39 2dwoA1 PRO 43 HD2 -0.51 0.13 0.27 -0.04 3.68 3.53 2dwoA1 PRO 43 HD3 -0.93 0.13 0.14 -0.04 3.65 2.95 2dwoA1 ALA 44 H 0.09 0.05 0.14 -0.55 8.40 8.14 2dwoA1 ALA 44 HA -0.01 -0.04 0.29 -0.75 4.34 3.83 2dwoA1 ALA 44 HB3 0.06 0.09 0.06 -0.04 1.41 1.58 2dwoA1 ARG 45 H -0.01 0.02 -0.10 -0.55 8.46 7.82 2dwoA1 ARG 45 HA -0.02 0.25 0.82 -0.75 4.34 4.64 2dwoA1 ARG 45 HB2 -0.04 0.21 -0.03 -0.04 1.90 2.00 2dwoA1 ARG 45 HB3 -0.00 -0.00 0.06 -0.04 1.80 1.81 2dwoA1 ARG 45 HG2 -0.03 0.05 0.07 -0.04 1.67 1.71 2dwoA1 ARG 45 HG3 -0.01 -0.10 -0.04 -0.04 1.67 1.48 2dwoA1 ARG 45 HD2 -0.02 0.07 -0.64 -0.04 3.22 2.59 2dwoA1 ARG 45 HD3 -0.07 0.08 -0.46 -0.04 3.22 2.74 2dwoA1 GLY 46 H 0.02 -0.04 -0.11 -0.55 8.43 7.75 2dwoA1 GLY 46 HA2 0.08 0.01 0.23 -0.51 4.01 3.82 2dwoA1 GLY 46 HA3 0.02 0.30 0.48 -0.51 4.01 4.31 2dwoA1 LYS 47 H 0.04 0.02 -0.15 -0.55 8.42 7.77 2dwoA1 LYS 47 HA 0.07 0.21 0.31 -0.75 4.32 4.15 2dwoA1 LYS 47 HB2 0.00 -0.12 -0.01 -0.04 1.87 1.70 2dwoA1 LYS 47 HB3 0.02 0.05 -0.07 -0.04 1.79 1.74 2dwoA1 LYS 47 HG2 0.03 0.09 -0.08 -0.04 1.46 1.46 2dwoA1 LYS 47 HG3 0.00 -0.09 -0.14 -0.04 1.46 1.20 2dwoA1 LYS 47 HD2 0.00 0.07 -0.27 -0.04 1.69 1.46 2dwoA1 LYS 47 HD3 -0.03 0.06 -0.53 -0.04 1.68 1.14 2dwoA1 LYS 47 HE2 -0.04 -0.17 -0.28 -0.04 2.99 2.46 2dwoA1 LYS 47 HE3 -0.08 0.05 -0.43 -0.04 2.99 2.49 2dwoA1 THR 48 H 0.05 0.03 -0.12 -0.55 8.28 7.69 2dwoA1 THR 48 HA -0.07 0.10 0.41 -0.75 4.39 4.08 2dwoA1 THR 48 HB -0.02 -0.04 0.02 -0.04 4.32 4.24 2dwoA1 THR 48 HG23 -0.61 0.04 -0.12 -0.04 1.22 0.49 2dwoA1 TYR 49 H 0.27 -0.05 -0.40 -0.55 8.29 7.56 2dwoA1 TYR 49 HA 0.20 0.13 0.36 -0.75 4.56 4.50 2dwoA1 TYR 49 HB2 0.26 -0.06 0.00 -0.04 3.06 3.23 2dwoA1 TYR 49 HB3 0.10 0.04 0.07 -0.04 2.98 3.15 2dwoA1 TYR 49 HD2 0.08 0.02 -0.16 -0.04 7.15 7.05 2dwoA1 TYR 49 HE2 0.00 0.09 -0.13 -0.04 6.85 6.77 2dwoA1 ILE 50 H 0.24 0.57 -0.14 -0.55 8.25 8.38 2dwoA1 ILE 50 HA 0.13 0.10 0.39 -0.75 4.18 4.05 2dwoA1 ILE 50 HB 0.13 0.01 0.09 -0.04 1.89 2.08 2dwoA1 ILE 50 HG12 0.23 0.05 -0.05 -0.04 1.49 1.68 2dwoA1 ILE 50 HG13 0.29 0.05 0.04 -0.04 1.21 1.55 2dwoA1 ILE 50 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.88 2dwoA1 ILE 50 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.81 2dwoA1 SER 51 H 0.04 0.51 -0.19 -0.55 8.46 8.28 2dwoA1 SER 51 HA 0.05 0.01 0.29 -0.75 4.49 4.08 2dwoA1 SER 51 HB2 -0.05 0.04 0.14 -0.04 3.95 4.04 2dwoA1 SER 51 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.77 2dwoA1 LYS 52 H -0.10 0.60 -0.13 -0.55 8.42 8.24 2dwoA1 LYS 52 HA -0.09 -0.02 0.44 -0.75 4.32 3.90 2dwoA1 LYS 52 HB2 -0.18 0.11 0.18 -0.04 1.87 1.94 2dwoA1 LYS 52 HB3 -0.13 0.08 0.02 -0.04 1.79 1.72 2dwoA1 LYS 52 HG2 -0.16 -0.04 0.05 -0.04 1.46 1.27 2dwoA1 LYS 52 HG3 -0.23 -0.05 0.07 -0.04 1.46 1.21 2dwoA1 LYS 52 HD2 -0.52 -0.01 -0.02 -0.04 1.69 1.10 2dwoA1 LYS 52 HD3 -0.16 0.09 0.02 -0.04 1.68 1.58 2dwoA1 LYS 52 HE2 -0.44 -0.11 -0.02 -0.04 2.99 2.38 2dwoA1 LYS 52 HE3 -0.46 -0.02 -0.02 -0.04 2.99 2.45 2dwoA1 LYS 53 H -0.14 0.53 -0.15 -0.55 8.42 8.11 2dwoA1 LYS 53 HA -0.10 0.10 0.49 -0.75 4.32 4.06 2dwoA1 LYS 53 HB2 -0.40 0.07 0.07 -0.04 1.87 1.57 2dwoA1 LYS 53 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.76 2dwoA1 LYS 53 HG2 0.24 -0.04 -0.21 -0.04 1.46 1.41 2dwoA1 LYS 53 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.40 2dwoA1 LYS 53 HD2 -0.22 0.01 -0.08 -0.04 1.69 1.36 2dwoA1 LYS 53 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.49 2dwoA1 LYS 53 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2dwoA1 LYS 53 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 2dwoA1 LEU 54 H 0.07 0.70 -0.04 -0.55 8.37 8.56 2dwoA1 LEU 54 HA 0.06 0.04 0.38 -0.75 4.35 4.07 2dwoA1 LEU 54 HB2 0.18 0.02 0.06 -0.04 1.64 1.86 2dwoA1 LEU 54 HB3 0.10 0.07 0.06 -0.04 1.64 1.83 2dwoA1 LEU 54 HG 0.09 -0.03 -0.25 -0.04 1.64 1.41 2dwoA1 LEU 54 HD13 0.10 -0.01 -0.00 -0.04 0.93 0.98 2dwoA1 LEU 54 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.87 2dwoA1 THR 55 H 0.02 0.45 -0.35 -0.55 8.28 7.85 2dwoA1 THR 55 HA 0.03 -0.03 0.34 -0.75 4.39 3.97 2dwoA1 THR 55 HB -0.03 0.14 0.13 -0.04 4.32 4.52 2dwoA1 THR 55 HG23 -0.03 -0.04 -0.19 -0.04 1.22 0.92 2dwoA1 ARG 56 H -0.02 0.44 -0.24 -0.55 8.46 8.09 2dwoA1 ARG 56 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 2dwoA1 ARG 56 HB2 -0.10 0.04 0.17 -0.04 1.90 1.97 2dwoA1 ARG 56 HB3 -0.10 0.13 0.22 -0.04 1.80 2.00 2dwoA1 ARG 56 HG2 -0.45 0.02 -0.07 -0.04 1.67 1.12 2dwoA1 ARG 56 HG3 -0.16 -0.10 0.11 -0.04 1.67 1.48 2dwoA1 ARG 56 HD2 -0.30 0.17 -0.00 -0.04 3.22 3.04 2dwoA1 ARG 56 HD3 -0.15 -0.09 -0.00 -0.04 3.22 2.94 2dwoA1 TYR 57 H 0.09 0.50 -0.21 -0.55 8.29 8.12 2dwoA1 TYR 57 HA 0.26 0.04 0.41 -0.75 4.56 4.52 2dwoA1 TYR 57 HB2 -0.27 0.03 0.04 -0.04 3.06 2.83 2dwoA1 TYR 57 HB3 -0.49 0.11 0.16 -0.04 2.98 2.72 2dwoA1 TYR 57 HD2 -0.23 0.02 -0.09 -0.04 7.15 6.80 2dwoA1 TYR 57 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.67 2dwoA1 LEU 58 H 0.05 0.62 -0.03 -0.55 8.37 8.46 2dwoA1 LEU 58 HA -0.18 -0.02 0.34 -0.75 4.35 3.73 2dwoA1 LEU 58 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 2dwoA1 LEU 58 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 2dwoA1 LEU 58 HG 0.11 0.14 0.04 -0.04 1.64 1.89 2dwoA1 LEU 58 HD13 0.06 -0.04 -0.16 -0.04 0.93 0.75 2dwoA1 LEU 58 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.78 2dwoA1 ASN 59 H 0.03 0.55 -0.12 -0.55 8.53 8.44 2dwoA1 ASN 59 HA 0.01 0.00 0.23 -0.75 4.76 4.25 2dwoA1 ASN 59 HB2 0.04 0.19 0.15 -0.04 2.88 3.22 2dwoA1 ASN 59 HB3 0.03 -0.07 -0.04 -0.04 2.79 2.66 2dwoA1 ASN 59 HD21 0.01 0.37 0.22 -0.04 7.03 7.59 2dwoA1 ASN 59 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 2dwoA1 TRP 60 H 0.21 0.47 -0.30 -0.55 7.97 7.79 2dwoA1 TRP 60 HA -0.03 -0.02 0.35 -0.75 4.62 4.17 2dwoA1 TRP 60 HB2 0.07 0.12 0.13 -0.04 3.23 3.51 2dwoA1 TRP 60 HB3 0.01 0.11 0.16 -0.04 3.23 3.47 2dwoA1 TRP 60 HD1 0.05 0.04 -0.18 -0.04 7.22 7.09 2dwoA1 TRP 60 HE1 0.08 0.15 0.02 -0.04 10.20 10.41 2dwoA1 TRP 60 HE3 -0.24 0.09 -0.14 -0.04 7.59 7.26 2dwoA1 TRP 60 HZ2 -0.01 -0.09 -0.19 -0.04 7.44 7.11 2dwoA1 TRP 60 HZ3 -0.13 -0.05 -0.09 -0.04 7.13 6.82 2dwoA1 TRP 60 HH2 -0.08 -0.08 -0.28 -0.04 7.19 6.71 2dwoA1 ILE 61 H -0.07 0.53 -0.14 -0.55 8.25 8.03 2dwoA1 ILE 61 HA -0.47 0.06 0.51 -0.75 4.18 3.52 2dwoA1 ILE 61 HB -0.17 -0.08 0.11 -0.04 1.89 1.71 2dwoA1 ILE 61 HG12 -0.33 0.13 0.08 -0.04 1.49 1.33 2dwoA1 ILE 61 HG13 -0.14 -0.00 -0.27 -0.04 1.21 0.76 2dwoA1 ILE 61 HG23 -0.25 0.02 -0.02 -0.04 0.93 0.65 2dwoA1 ILE 61 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.57 2dwoA1 GLY 62 H -0.11 0.39 -0.78 -0.55 8.43 7.39 2dwoA1 GLY 62 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.68 2dwoA1 GLY 62 HA3 -0.06 0.08 0.71 -0.51 4.01 4.23 2dwoA1 VAL 63 H -0.05 0.82 -0.02 -0.55 8.24 8.44 2dwoA1 VAL 63 HA -0.00 0.23 0.90 -0.75 4.13 4.50 2dwoA1 VAL 63 HB -0.02 -0.06 0.02 -0.04 2.12 2.02 2dwoA1 VAL 63 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 2dwoA1 VAL 63 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.72 2dwoA1 PRO 64 HA 0.06 -0.02 0.41 -0.51 4.44 4.38 2dwoA1 PRO 64 HB2 0.04 -0.03 0.04 -0.04 2.28 2.28 2dwoA1 PRO 64 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2dwoA1 PRO 64 HG2 -0.03 -0.08 0.17 -0.04 2.03 2.05 2dwoA1 PRO 64 HG3 -0.02 0.16 0.12 -0.04 2.03 2.24 2dwoA1 PRO 64 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 2dwoA1 PRO 64 HD3 0.00 0.21 0.07 -0.04 3.65 3.90 2dwoA1 THR 65 H 0.09 0.21 0.30 -0.55 8.28 8.33 2dwoA1 THR 65 HA 0.23 0.29 1.09 -0.75 4.39 5.24 2dwoA1 THR 65 HB 0.05 0.02 0.12 -0.04 4.32 4.47 2dwoA1 THR 65 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 2dwoA1 LYS 66 H 0.11 0.55 0.38 -0.55 8.42 8.91 2dwoA1 LYS 66 HA -0.20 0.15 0.85 -0.75 4.32 4.36 2dwoA1 LYS 66 HB2 -0.66 0.06 -0.18 -0.04 1.87 1.05 2dwoA1 LYS 66 HB3 -1.01 -0.03 0.02 -0.04 1.79 0.73 2dwoA1 LYS 66 HG2 -1.06 0.07 -0.18 -0.04 1.46 0.25 2dwoA1 LYS 66 HG3 -0.45 -0.01 0.11 -0.04 1.46 1.07 2dwoA1 LYS 66 HD2 -0.42 0.03 -0.03 -0.04 1.69 1.22 2dwoA1 LYS 66 HD3 -0.80 -0.02 -0.07 -0.04 1.68 0.75 2dwoA1 LYS 66 HE2 -0.60 -0.00 -0.03 -0.04 2.99 2.32 2dwoA1 LYS 66 HE3 -0.30 -0.00 0.01 -0.04 2.99 2.66 2dwoA1 VAL 67 H -0.26 0.20 0.17 -0.55 8.24 7.80 2dwoA1 VAL 67 HA -0.02 0.14 0.88 -0.75 4.13 4.38 2dwoA1 VAL 67 HB -0.16 0.01 0.11 -0.04 2.12 2.04 2dwoA1 VAL 67 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.64 2dwoA1 VAL 67 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 2dwoA1 PHE 68 H 0.20 0.88 0.32 -0.55 8.34 9.18 2dwoA1 PHE 68 HA 0.09 0.16 0.83 -0.75 4.62 4.94 2dwoA1 PHE 68 HB2 0.15 -0.02 0.13 -0.04 3.15 3.36 2dwoA1 PHE 68 HB3 0.10 -0.03 0.01 -0.04 3.06 3.11 2dwoA1 PHE 68 HD2 0.10 -0.02 -0.11 -0.04 7.28 7.21 2dwoA1 PHE 68 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 2dwoA1 PHE 68 HZ -0.30 0.04 -0.12 -0.04 7.32 6.89 2dwoA1 ASN 69 H 0.06 0.28 0.02 -0.55 8.53 8.33 2dwoA1 ASN 69 HA -0.05 0.23 0.86 -0.75 4.76 5.05 2dwoA1 ASN 69 HB2 -0.06 0.10 0.07 -0.04 2.88 2.95 2dwoA1 ASN 69 HB3 -0.00 0.01 0.20 -0.04 2.79 2.96 2dwoA1 ASN 69 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.91 2dwoA1 ASN 69 HD22 -0.08 0.06 0.03 -0.04 7.74 7.71 2dwoA1 VAL 70 H -0.15 0.54 0.25 -0.55 8.24 8.33 2dwoA1 VAL 70 HA 0.02 0.12 0.35 -0.75 4.13 3.88 2dwoA1 VAL 70 HB -0.09 -0.04 0.12 -0.04 2.12 2.06 2dwoA1 VAL 70 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2dwoA1 VAL 70 HG23 -0.45 0.05 -0.02 -0.04 0.95 0.49 2dwoA1 GLY 71 H 0.02 0.14 -0.21 -0.55 8.43 7.84 2dwoA1 GLY 71 HA2 0.11 0.05 0.33 -0.51 4.01 3.99 2dwoA1 GLY 71 HA3 0.05 0.06 0.25 -0.51 4.01 3.85 2dwoA1 GLU 72 H 0.06 0.22 -0.22 -0.55 8.60 8.12 2dwoA1 GLU 72 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2dwoA1 GLU 72 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 2dwoA1 GLU 72 HB3 -0.09 0.06 0.05 -0.04 1.99 1.97 2dwoA1 GLU 72 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2dwoA1 GLU 72 HG3 -0.02 -0.15 0.05 -0.04 2.34 2.17 2dwoA1 TYR 73 H 0.32 0.30 -0.24 -0.55 8.29 8.12 2dwoA1 TYR 73 HA 0.02 0.10 0.47 -0.75 4.56 4.40 2dwoA1 TYR 73 HB2 0.05 0.10 0.19 -0.04 3.06 3.35 2dwoA1 TYR 73 HB3 0.05 -0.02 0.05 -0.04 2.98 3.01 2dwoA1 TYR 73 HD2 0.05 0.10 -0.01 -0.04 7.15 7.24 2dwoA1 TYR 73 HE2 0.11 -0.01 -0.13 -0.04 6.85 6.78 2dwoA1 ARG 74 H 0.15 0.47 -0.10 -0.55 8.46 8.43 2dwoA1 ARG 74 HA 0.09 0.05 0.42 -0.75 4.34 4.14 2dwoA1 ARG 74 HB2 0.15 -0.01 0.06 -0.04 1.90 2.06 2dwoA1 ARG 74 HB3 0.09 0.13 0.13 -0.04 1.80 2.11 2dwoA1 ARG 74 HG2 -0.05 -0.02 -0.04 -0.04 1.67 1.52 2dwoA1 ARG 74 HG3 0.15 -0.02 -0.06 -0.04 1.67 1.69 2dwoA1 ARG 74 HD2 -0.17 0.03 -0.58 -0.04 3.22 2.46 2dwoA1 ARG 74 HD3 -0.73 -0.04 -0.16 -0.04 3.22 2.25 2dwoA1 ARG 75 H 0.02 0.48 -0.10 -0.55 8.46 8.31 2dwoA1 ARG 75 HA -0.05 -0.02 0.29 -0.75 4.34 3.81 2dwoA1 ARG 75 HB2 -0.02 0.03 0.12 -0.04 1.90 2.00 2dwoA1 ARG 75 HB3 -0.03 0.06 -0.01 -0.04 1.80 1.78 2dwoA1 ARG 75 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.54 2dwoA1 ARG 75 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 2dwoA1 ARG 75 HD2 -0.03 0.08 -0.03 -0.04 3.22 3.20 2dwoA1 ARG 75 HD3 -0.04 -0.11 -0.05 -0.04 3.22 2.98 2dwoA1 GLU 76 H -0.01 0.26 -0.66 -0.55 8.60 7.65 2dwoA1 GLU 76 HA -0.03 0.10 0.60 -0.75 4.29 4.20 2dwoA1 GLU 76 HB2 -0.08 0.06 0.12 -0.04 2.09 2.15 2dwoA1 GLU 76 HB3 -0.04 0.12 0.16 -0.04 1.99 2.19 2dwoA1 GLU 76 HG2 -0.08 -0.03 0.00 -0.04 2.34 2.19 2dwoA1 GLU 76 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.18 2dwoA1 ALA 77 H 0.02 0.34 -0.03 -0.55 8.40 8.18 2dwoA1 ALA 77 HA 0.02 0.13 0.65 -0.75 4.34 4.38 2dwoA1 ALA 77 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 2dwoA1 VAL 78 H -0.03 0.39 -0.15 -0.55 8.24 7.90 2dwoA1 VAL 78 HA -0.02 0.23 0.97 -0.75 4.13 4.56 2dwoA1 VAL 78 HB -0.20 0.02 -0.09 -0.04 2.12 1.80 2dwoA1 VAL 78 HG13 -0.13 -0.03 0.03 -0.04 0.97 0.81 2dwoA1 VAL 78 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 2dwoA1 LYS 79 H -0.04 0.23 -0.29 -0.55 8.42 7.77 2dwoA1 LYS 79 HA -0.03 0.14 0.41 -0.75 4.32 4.09 2dwoA1 LYS 79 HB2 -0.03 0.19 -0.04 -0.04 1.87 1.95 2dwoA1 LYS 79 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2dwoA1 LYS 79 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.28 2dwoA1 LYS 79 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.41 2dwoA1 LYS 79 HD2 -0.02 -0.12 -0.64 -0.04 1.69 0.88 2dwoA1 LYS 79 HD3 -0.01 0.01 -0.32 -0.04 1.68 1.32 2dwoA1 LYS 79 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2dwoA1 LYS 79 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.97 2dwoA1 GLN 80 H -0.04 0.43 0.16 -0.55 8.47 8.48 2dwoA1 GLN 80 HA -0.01 0.14 0.86 -0.75 4.36 4.59 2dwoA1 GLN 80 HB2 -0.01 0.04 -0.12 -0.04 2.15 2.01 2dwoA1 GLN 80 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 2dwoA1 GLN 80 HG2 -0.00 -0.06 -0.04 -0.04 2.40 2.26 2dwoA1 GLN 80 HG3 -0.01 0.13 -0.32 -0.04 2.39 2.15 2dwoA1 GLN 80 HE21 0.02 0.07 0.10 -0.04 6.97 7.13 2dwoA1 GLN 80 HE22 0.04 0.34 0.07 -0.04 7.69 8.10 2dwoA1 TYR 81 H 0.06 0.14 0.06 -0.55 8.29 8.01 2dwoA1 TYR 81 HA -0.16 -0.05 0.39 -0.75 4.56 3.98 2dwoA1 TYR 81 HB2 -0.14 -0.04 0.06 -0.04 3.06 2.90 2dwoA1 TYR 81 HB3 -0.16 0.19 0.18 -0.04 2.98 3.14 2dwoA1 TYR 81 HD2 -0.21 0.18 -0.18 -0.04 7.15 6.90 2dwoA1 TYR 81 HE2 0.23 -0.01 -0.21 -0.04 6.85 6.83 2dwoA1 SER 82 H -0.57 -0.04 0.22 -0.55 8.46 7.52 2dwoA1 SER 82 HA -0.14 0.27 0.94 -0.75 4.49 4.80 2dwoA1 SER 82 HB2 -0.14 -0.03 0.03 -0.04 3.95 3.77 2dwoA1 SER 82 HB3 -0.12 0.11 0.04 -0.04 3.93 3.93 2dwoA1 SER 83 H -0.63 0.12 0.25 -0.55 8.46 7.65 2dwoA1 SER 83 HA -0.17 0.24 0.53 -0.75 4.49 4.34 2dwoA1 SER 83 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.05 2dwoA1 SER 83 HB3 -0.10 0.22 -0.25 -0.04 3.93 3.76 2dwoA1 TYR 84 H 0.36 0.26 0.15 -0.55 8.29 8.51 2dwoA1 TYR 84 HA 0.48 0.09 0.37 -0.75 4.56 4.75 2dwoA1 TYR 84 HB2 0.17 0.02 0.01 -0.04 3.06 3.23 2dwoA1 TYR 84 HB3 0.20 0.19 0.17 -0.04 2.98 3.49 2dwoA1 TYR 84 HD2 0.10 0.01 -0.12 -0.04 7.15 7.10 2dwoA1 TYR 84 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 2dwoA1 ASN 85 H -0.55 0.04 -0.56 -0.55 8.53 6.91 2dwoA1 ASN 85 HA -0.34 0.08 0.37 -0.75 4.76 4.12 2dwoA1 ASN 85 HB2 -0.27 -0.02 0.00 -0.04 2.88 2.55 2dwoA1 ASN 85 HB3 -0.20 0.05 -0.03 -0.04 2.79 2.57 2dwoA1 ASN 85 HD21 -0.32 0.06 -0.01 -0.04 7.03 6.71 2dwoA1 ASN 85 HD22 -0.38 -0.04 -0.02 -0.04 7.74 7.26 2dwoA1 PHE 86 H -0.00 0.40 -0.23 -0.55 8.34 7.95 2dwoA1 PHE 86 HA -0.21 0.03 0.39 -0.75 4.62 4.08 2dwoA1 PHE 86 HB2 -0.25 -0.04 0.14 -0.04 3.15 2.96 2dwoA1 PHE 86 HB3 -0.27 0.03 0.07 -0.04 3.06 2.84 2dwoA1 PHE 86 HD2 -1.06 -0.00 -0.10 -0.04 7.28 6.07 2dwoA1 PHE 86 HE2 -0.26 0.00 -0.04 -0.04 7.38 7.04 2dwoA1 PHE 86 HZ -0.11 0.00 -0.03 -0.04 7.32 7.14 2dwoA1 PHE 87 H 0.23 0.32 -0.38 -0.55 8.34 7.96 2dwoA1 PHE 87 HA -0.12 0.16 0.64 -0.75 4.62 4.55 2dwoA1 PHE 87 HB2 0.17 0.08 0.11 -0.04 3.15 3.47 2dwoA1 PHE 87 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.14 2dwoA1 PHE 87 HD2 0.29 0.00 -0.01 -0.04 7.28 7.52 2dwoA1 PHE 87 HE2 0.33 -0.02 -0.07 -0.04 7.38 7.58 2dwoA1 PHE 87 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.38 2dwoA1 ARG 88 H -0.04 0.34 -0.29 -0.55 8.46 7.92 2dwoA1 ARG 88 HA 0.04 0.11 0.45 -0.75 4.34 4.19 2dwoA1 ARG 88 HB2 -0.07 0.08 0.14 -0.04 1.90 2.00 2dwoA1 ARG 88 HB3 -0.02 -0.16 0.04 -0.04 1.80 1.62 2dwoA1 ARG 88 HG2 0.11 0.02 0.04 -0.04 1.67 1.80 2dwoA1 ARG 88 HG3 0.06 0.02 0.05 -0.04 1.67 1.76 2dwoA1 ARG 88 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2dwoA1 ARG 88 HD3 -0.10 0.05 0.10 -0.04 3.22 3.22 2dwoA1 PRO 89 HA -0.08 0.13 0.45 -0.51 4.44 4.43 2dwoA1 PRO 89 HB2 -0.03 -0.00 0.05 -0.04 2.28 2.26 2dwoA1 PRO 89 HB3 -0.06 0.07 0.16 -0.04 2.02 2.15 2dwoA1 PRO 89 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.04 2dwoA1 PRO 89 HG3 -0.02 0.11 0.16 -0.04 2.03 2.25 2dwoA1 PRO 89 HD2 0.01 0.01 0.29 -0.04 3.68 3.94 2dwoA1 PRO 89 HD3 -0.05 0.27 0.29 -0.04 3.65 4.13 2dwoA1 ASP 90 H -0.04 0.07 -0.36 -0.55 8.40 7.52 2dwoA1 ASP 90 HA -0.04 0.20 0.64 -0.75 4.63 4.68 2dwoA1 ASP 90 HB2 -0.03 0.00 0.13 -0.04 2.71 2.78 2dwoA1 ASP 90 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 2dwoA1 ASN 91 H -0.10 0.53 -0.49 -0.55 8.53 7.93 2dwoA1 ASN 91 HA -0.10 0.04 0.53 -0.75 4.76 4.48 2dwoA1 ASN 91 HB2 -0.16 0.04 0.12 -0.04 2.88 2.84 2dwoA1 ASN 91 HB3 -0.24 0.15 0.19 -0.04 2.79 2.85 2dwoA1 ASN 91 HD21 -0.21 -0.09 0.02 -0.04 7.03 6.72 2dwoA1 ASN 91 HD22 -0.24 0.40 0.13 -0.04 7.74 7.99 2dwoA1 GLU 92 H -0.07 0.41 0.16 -0.55 8.60 8.55 2dwoA1 GLU 92 HA -0.07 0.11 0.29 -0.75 4.29 3.87 2dwoA1 GLU 92 HB2 -0.04 0.11 0.13 -0.04 2.09 2.24 2dwoA1 GLU 92 HB3 -0.05 -0.06 0.16 -0.04 1.99 2.00 2dwoA1 GLU 92 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 2dwoA1 GLU 92 HG3 -0.03 0.01 0.01 -0.04 2.34 2.30 2dwoA1 GLU 93 H -0.08 0.12 -0.08 -0.55 8.60 8.02 2dwoA1 GLU 93 HA -0.05 0.10 0.44 -0.75 4.29 4.03 2dwoA1 GLU 93 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 2dwoA1 GLU 93 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.94 2dwoA1 GLU 93 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 2dwoA1 GLU 93 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 2dwoA1 ALA 94 H -0.22 0.12 -0.18 -0.55 8.40 7.58 2dwoA1 ALA 94 HA -0.30 0.02 0.48 -0.75 4.34 3.79 2dwoA1 ALA 94 HB3 -1.01 0.03 0.16 -0.04 1.41 0.54 2dwoA1 MET 95 H -0.19 0.60 -0.19 -0.55 8.47 8.14 2dwoA1 MET 95 HA -0.12 0.00 0.38 -0.75 4.52 4.03 2dwoA1 MET 95 HB2 -0.08 0.17 0.13 -0.04 2.15 2.32 2dwoA1 MET 95 HB3 -0.05 -0.08 -0.01 -0.04 2.03 1.84 2dwoA1 MET 95 HG2 -0.13 0.23 -0.09 -0.04 2.63 2.60 2dwoA1 MET 95 HG3 -0.07 0.02 -0.10 -0.04 2.56 2.37 2dwoA1 MET 95 HE3 -0.04 0.00 0.02 -0.04 2.10 2.04 2dwoA1 LYS 96 H -0.07 0.39 -0.32 -0.55 8.42 7.86 2dwoA1 LYS 96 HA -0.01 0.02 0.44 -0.75 4.32 4.01 2dwoA1 LYS 96 HB2 -0.03 0.06 0.15 -0.04 1.87 2.01 2dwoA1 LYS 96 HB3 -0.02 0.17 0.20 -0.04 1.79 2.10 2dwoA1 LYS 96 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.28 2dwoA1 LYS 96 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2dwoA1 LYS 96 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 2dwoA1 LYS 96 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2dwoA1 LYS 96 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dwoA1 LYS 96 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2dwoA1 VAL 97 H -0.03 0.54 0.03 -0.55 8.24 8.23 2dwoA1 VAL 97 HA 0.05 0.03 0.40 -0.75 4.13 3.86 2dwoA1 VAL 97 HB 0.08 0.06 0.19 -0.04 2.12 2.41 2dwoA1 VAL 97 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.96 2dwoA1 VAL 97 HG23 0.06 0.05 0.04 -0.04 0.95 1.06 2dwoA1 ARG 98 H -0.00 0.77 -0.13 -0.55 8.46 8.54 2dwoA1 ARG 98 HA 0.14 -0.03 0.37 -0.75 4.34 4.06 2dwoA1 ARG 98 HB2 0.00 0.17 0.16 -0.04 1.90 2.20 2dwoA1 ARG 98 HB3 0.11 -0.11 -0.01 -0.04 1.80 1.75 2dwoA1 ARG 98 HG2 0.26 -0.11 0.00 -0.04 1.67 1.77 2dwoA1 ARG 98 HG3 0.04 0.06 0.04 -0.04 1.67 1.78 2dwoA1 ARG 98 HD2 -0.24 -0.01 -0.10 -0.04 3.22 2.83 2dwoA1 ARG 98 HD3 -0.17 0.07 -0.15 -0.04 3.22 2.93 2dwoA1 LYS 99 H 0.03 0.55 -0.19 -0.55 8.42 8.25 2dwoA1 LYS 99 HA 0.06 -0.04 0.47 -0.75 4.32 4.05 2dwoA1 LYS 99 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 2dwoA1 LYS 99 HB3 0.02 0.14 0.19 -0.04 1.79 2.10 2dwoA1 LYS 99 HG2 0.02 -0.00 -0.15 -0.04 1.46 1.29 2dwoA1 LYS 99 HG3 0.04 -0.08 0.06 -0.04 1.46 1.44 2dwoA1 LYS 99 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2dwoA1 LYS 99 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2dwoA1 LYS 99 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2dwoA1 LYS 99 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 2dwoA1 GLN 100 H 0.04 0.69 -0.06 -0.55 8.47 8.59 2dwoA1 GLN 100 HA 0.03 -0.01 0.42 -0.75 4.36 4.05 2dwoA1 GLN 100 HB2 0.05 0.12 0.14 -0.04 2.15 2.42 2dwoA1 GLN 100 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2dwoA1 GLN 100 HG2 0.03 -0.06 0.03 -0.04 2.40 2.35 2dwoA1 GLN 100 HG3 0.02 0.31 0.08 -0.04 2.39 2.76 2dwoA1 GLN 100 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2dwoA1 GLN 100 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2dwoA1 CYS 101 H 0.07 0.57 -0.26 -0.55 8.50 8.33 2dwoA1 CYS 101 HA 0.09 0.04 0.44 -0.75 4.58 4.40 2dwoA1 CYS 101 HB2 0.10 0.13 0.15 -0.04 2.97 3.31 2dwoA1 CYS 101 HB3 0.12 -0.10 -0.00 -0.04 2.97 2.95 2dwoA1 ALA 102 H 0.05 0.49 -0.16 -0.55 8.40 8.23 2dwoA1 ALA 102 HA 0.07 -0.04 0.44 -0.75 4.34 4.05 2dwoA1 ALA 102 HB3 0.14 0.03 0.14 -0.04 1.41 1.69 2dwoA1 LEU 103 H 0.01 0.65 -0.02 -0.55 8.37 8.45 2dwoA1 LEU 103 HA -0.11 0.01 0.39 -0.75 4.35 3.89 2dwoA1 LEU 103 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 2dwoA1 LEU 103 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 2dwoA1 LEU 103 HG 0.01 0.14 0.07 -0.04 1.64 1.81 2dwoA1 LEU 103 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2dwoA1 LEU 103 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2dwoA1 ALA 104 H -0.03 0.52 -0.24 -0.55 8.40 8.10 2dwoA1 ALA 104 HA 0.02 0.05 0.50 -0.75 4.34 4.16 2dwoA1 ALA 104 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2dwoA1 ALA 105 H -0.28 0.47 -0.24 -0.55 8.40 7.79 2dwoA1 ALA 105 HA -0.39 0.03 0.44 -0.75 4.34 3.67 2dwoA1 ALA 105 HB3 -0.37 0.03 0.06 -0.04 1.41 1.08 2dwoA1 LEU 106 H -0.19 0.55 -0.08 -0.55 8.37 8.10 2dwoA1 LEU 106 HA -0.57 0.01 0.45 -0.75 4.35 3.48 2dwoA1 LEU 106 HB2 -0.45 0.10 0.13 -0.04 1.64 1.38 2dwoA1 LEU 106 HB3 -1.46 0.01 -0.00 -0.04 1.64 0.14 2dwoA1 LEU 106 HG -0.62 0.10 0.02 -0.04 1.64 1.10 2dwoA1 LEU 106 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.25 2dwoA1 LEU 106 HD23 -1.46 -0.01 -0.02 -0.04 0.89 -0.63 2dwoA1 ARG 107 H -0.10 0.42 -0.38 -0.55 8.46 7.85 2dwoA1 ARG 107 HA 0.09 0.03 0.40 -0.75 4.34 4.10 2dwoA1 ARG 107 HB2 0.02 0.07 0.17 -0.04 1.90 2.13 2dwoA1 ARG 107 HB3 0.04 0.35 0.24 -0.04 1.80 2.39 2dwoA1 ARG 107 HG2 0.08 -0.01 -0.15 -0.04 1.67 1.55 2dwoA1 ARG 107 HG3 0.07 -0.03 0.01 -0.04 1.67 1.68 2dwoA1 ARG 107 HD2 0.08 0.00 0.04 -0.04 3.22 3.29 2dwoA1 ARG 107 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 2dwoA1 ASP 108 H 0.04 0.44 -0.18 -0.55 8.40 8.15 2dwoA1 ASP 108 HA 0.15 0.03 0.43 -0.75 4.63 4.49 2dwoA1 ASP 108 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 2dwoA1 ASP 108 HB3 0.46 -0.04 0.01 -0.04 2.70 3.09 2dwoA1 VAL 109 H -0.29 0.42 -0.30 -0.55 8.24 7.52 2dwoA1 VAL 109 HA -0.90 -0.01 0.37 -0.75 4.13 2.84 2dwoA1 VAL 109 HB -0.25 0.15 0.21 -0.04 2.12 2.19 2dwoA1 VAL 109 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 2dwoA1 VAL 109 HG23 -0.79 0.04 -0.05 -0.04 0.95 0.11 2dwoA1 LYS 110 H 0.19 0.68 -0.12 -0.55 8.42 8.62 2dwoA1 LYS 110 HA 0.45 0.04 0.33 -0.75 4.32 4.39 2dwoA1 LYS 110 HB2 0.46 0.00 0.09 -0.04 1.87 2.38 2dwoA1 LYS 110 HB3 0.22 0.17 0.18 -0.04 1.79 2.31 2dwoA1 LYS 110 HG2 0.11 -0.02 -0.26 -0.04 1.46 1.26 2dwoA1 LYS 110 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 2dwoA1 LYS 110 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2dwoA1 LYS 110 HD3 0.10 -0.03 -0.02 -0.04 1.68 1.69 2dwoA1 LYS 110 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2dwoA1 LYS 110 HE3 -0.10 0.06 -0.02 -0.04 2.99 2.88 2dwoA1 SER 111 H 0.13 0.43 -0.25 -0.55 8.46 8.23 2dwoA1 SER 111 HA 0.10 0.05 0.41 -0.75 4.49 4.30 2dwoA1 SER 111 HB2 0.11 0.01 0.07 -0.04 3.95 4.09 2dwoA1 SER 111 HB3 0.15 0.06 0.11 -0.04 3.93 4.21 2dwoA1 TYR 112 H 0.22 0.48 -0.32 -0.55 8.29 8.11 2dwoA1 TYR 112 HA 0.10 0.01 0.51 -0.75 4.56 4.43 2dwoA1 TYR 112 HB2 0.35 0.02 0.07 -0.04 3.06 3.46 2dwoA1 TYR 112 HB3 0.08 0.12 0.18 -0.04 2.98 3.32 2dwoA1 TYR 112 HD2 0.14 0.02 -0.10 -0.04 7.15 7.16 2dwoA1 TYR 112 HE2 0.07 0.11 -0.13 -0.04 6.85 6.86 2dwoA1 LEU 113 H 0.02 0.65 -0.01 -0.55 8.37 8.49 2dwoA1 LEU 113 HA -0.32 0.16 0.43 -0.75 4.35 3.87 2dwoA1 LEU 113 HB2 -0.56 0.04 -0.02 -0.04 1.64 1.06 2dwoA1 LEU 113 HB3 -0.51 0.05 -0.06 -0.04 1.64 1.08 2dwoA1 LEU 113 HG -0.10 0.04 -0.10 -0.04 1.64 1.43 2dwoA1 LEU 113 HD13 -0.75 -0.02 -0.28 -0.04 0.93 -0.15 2dwoA1 LEU 113 HD23 -0.14 -0.03 -0.56 -0.04 0.89 0.13 2dwoA1 ALA 114 H 0.09 0.44 -0.14 -0.55 8.40 8.24 2dwoA1 ALA 114 HA 0.07 0.24 0.91 -0.75 4.34 4.81 2dwoA1 ALA 114 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 2dwoA1 LYS 115 H 0.02 0.17 -0.16 -0.55 8.42 7.90 2dwoA1 LYS 115 HA 0.01 0.24 1.09 -0.75 4.32 4.91 2dwoA1 LYS 115 HB2 0.05 0.15 0.10 -0.04 1.87 2.13 2dwoA1 LYS 115 HB3 0.03 -0.07 0.11 -0.04 1.79 1.83 2dwoA1 LYS 115 HG2 0.03 0.10 -0.19 -0.04 1.46 1.36 2dwoA1 LYS 115 HG3 0.05 -0.04 -0.23 -0.04 1.46 1.20 2dwoA1 LYS 115 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2dwoA1 LYS 115 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2dwoA1 LYS 115 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 2dwoA1 LYS 115 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2dwoA1 GLU 116 H -0.04 0.24 0.11 -0.55 8.60 8.36 2dwoA1 GLU 116 HA 0.00 0.22 1.03 -0.75 4.29 4.80 2dwoA1 GLU 116 HB2 0.05 0.05 0.22 -0.04 2.09 2.37 2dwoA1 GLU 116 HB3 0.08 -0.06 0.19 -0.04 1.99 2.17 2dwoA1 GLU 116 HG2 0.08 -0.02 -0.03 -0.04 2.34 2.32 2dwoA1 GLU 116 HG3 0.08 0.04 -0.22 -0.04 2.34 2.19 2dwoA1 GLY 117 H -0.10 0.14 -0.16 -0.55 8.43 7.77 2dwoA1 GLY 117 HA2 -0.09 0.04 0.27 -0.51 4.01 3.71 2dwoA1 GLY 117 HA3 -0.08 0.07 0.52 -0.51 4.01 4.01 2dwoA1 GLY 118 H -0.52 0.28 -0.19 -0.55 8.43 7.46 2dwoA1 GLY 118 HA2 -0.40 0.02 0.38 -0.51 4.01 3.50 2dwoA1 GLY 118 HA3 -1.66 -0.06 0.06 -0.51 4.01 1.84 2dwoA1 GLN 119 H -0.05 0.40 0.27 -0.55 8.47 8.55 2dwoA1 GLN 119 HA -0.10 0.23 0.96 -0.75 4.36 4.69 2dwoA1 GLN 119 HB2 -0.04 0.08 -0.03 -0.04 2.15 2.12 2dwoA1 GLN 119 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2dwoA1 GLN 119 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.24 2dwoA1 GLN 119 HG3 -0.02 -0.09 -0.29 -0.04 2.39 1.94 2dwoA1 GLN 119 HE21 -0.02 0.22 -0.15 -0.04 6.97 6.97 2dwoA1 GLN 119 HE22 -0.05 -0.17 -0.06 -0.04 7.69 7.37 2dwoA1 ILE 120 H 0.10 0.40 0.32 -0.55 8.25 8.52 2dwoA1 ILE 120 HA 0.02 0.30 1.07 -0.75 4.18 4.82 2dwoA1 ILE 120 HB 0.08 -0.02 0.07 -0.04 1.89 1.98 2dwoA1 ILE 120 HG12 0.01 -0.03 -0.47 -0.04 1.49 0.95 2dwoA1 ILE 120 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.02 2dwoA1 ILE 120 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 2dwoA1 ILE 120 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2dwoA1 ALA 121 H 0.07 0.73 0.36 -0.55 8.40 9.01 2dwoA1 ALA 121 HA 0.34 0.22 1.03 -0.75 4.34 5.17 2dwoA1 ALA 121 HB3 0.10 -0.00 0.03 -0.04 1.41 1.49 2dwoA1 VAL 122 H 0.23 0.76 0.32 -0.55 8.24 9.00 2dwoA1 VAL 122 HA 0.15 0.19 1.01 -0.75 4.13 4.72 2dwoA1 VAL 122 HB 0.07 -0.09 0.14 -0.04 2.12 2.20 2dwoA1 VAL 122 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 2dwoA1 VAL 122 HG23 0.09 0.03 -0.17 -0.04 0.95 0.86 2dwoA1 PHE 123 H 0.23 0.85 0.31 -0.55 8.34 9.18 2dwoA1 PHE 123 HA 0.08 0.11 0.69 -0.75 4.62 4.74 2dwoA1 PHE 123 HB2 -0.03 0.05 0.08 -0.04 3.15 3.21 2dwoA1 PHE 123 HB3 -0.02 -0.03 0.30 -0.04 3.06 3.27 2dwoA1 PHE 123 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 2dwoA1 PHE 123 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.13 2dwoA1 PHE 123 HZ -0.11 -0.04 0.01 -0.04 7.32 7.13 2dwoA1 ASP 124 H -0.07 0.65 0.28 -0.55 8.40 8.71 2dwoA1 ASP 124 HA -0.06 0.12 0.74 -0.75 4.63 4.68 2dwoA1 ASP 124 HB2 -0.03 0.08 -0.07 -0.04 2.71 2.65 2dwoA1 ASP 124 HB3 -0.06 -0.07 0.11 -0.04 2.70 2.64 2dwoA1 ALA 125 H -0.10 0.52 0.24 -0.55 8.40 8.50 2dwoA1 ALA 125 HA -0.10 0.00 0.49 -0.75 4.34 3.98 2dwoA1 ALA 125 HB3 -0.23 0.00 -0.02 -0.04 1.41 1.12 2dwoA1 THR 126 H -0.01 0.08 0.12 -0.55 8.28 7.92 2dwoA1 THR 126 HA -0.09 0.28 0.49 -0.75 4.39 4.32 2dwoA1 THR 126 HB -0.15 0.06 0.04 -0.04 4.32 4.23 2dwoA1 THR 126 HG23 -0.38 0.01 0.03 -0.04 1.22 0.83 2dwoA1 ASN 127 H 0.09 0.01 -0.02 -0.55 8.53 8.06 2dwoA1 ASN 127 HA 0.16 -0.08 0.28 -0.75 4.76 4.37 2dwoA1 ASN 127 HB2 0.16 0.42 -0.09 -0.04 2.88 3.33 2dwoA1 ASN 127 HB3 0.23 -0.04 0.11 -0.04 2.79 3.06 2dwoA1 ASN 127 HD21 0.06 -0.08 -0.11 -0.04 7.03 6.85 2dwoA1 ASN 127 HD22 0.11 0.62 -0.06 -0.04 7.74 8.38 2dwoA1 THR 128 H 0.14 -0.02 -0.29 -0.55 8.28 7.57 2dwoA1 THR 128 HA 0.22 0.23 0.47 -0.75 4.39 4.55 2dwoA1 THR 128 HB 0.28 -0.02 0.02 -0.04 4.32 4.56 2dwoA1 THR 128 HG23 -0.20 -0.02 -0.20 -0.04 1.22 0.75 2dwoA1 THR 129 H 0.15 -0.01 -0.20 -0.55 8.28 7.66 2dwoA1 THR 129 HA 0.11 0.37 1.10 -0.75 4.39 5.22 2dwoA1 THR 129 HB 0.07 -0.03 0.14 -0.04 4.32 4.46 2dwoA1 THR 129 HG23 0.10 0.10 -0.08 -0.04 1.22 1.29 2dwoA1 ARG 130 H 0.05 0.27 0.19 -0.55 8.46 8.42 2dwoA1 ARG 130 HA 0.04 0.15 0.40 -0.75 4.34 4.18 2dwoA1 ARG 130 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 2dwoA1 ARG 130 HB3 0.01 0.04 0.03 -0.04 1.80 1.83 2dwoA1 ARG 130 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 2dwoA1 ARG 130 HG3 0.00 0.03 0.10 -0.04 1.67 1.77 2dwoA1 ARG 130 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.20 2dwoA1 ARG 130 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 2dwoA1 GLU 131 H 0.06 0.09 -0.14 -0.55 8.60 8.06 2dwoA1 GLU 131 HA 0.09 0.13 0.38 -0.75 4.29 4.13 2dwoA1 GLU 131 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 2dwoA1 GLU 131 HB3 0.06 -0.06 0.07 -0.04 1.99 2.01 2dwoA1 GLU 131 HG2 0.07 0.02 -0.04 -0.04 2.34 2.35 2dwoA1 GLU 131 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 2dwoA1 ARG 132 H 0.10 0.06 -0.27 -0.55 8.46 7.81 2dwoA1 ARG 132 HA 0.11 0.10 0.44 -0.75 4.34 4.24 2dwoA1 ARG 132 HB2 0.11 -0.00 0.07 -0.04 1.90 2.03 2dwoA1 ARG 132 HB3 0.14 0.02 0.07 -0.04 1.80 1.98 2dwoA1 ARG 132 HG2 0.16 -0.10 0.01 -0.04 1.67 1.69 2dwoA1 ARG 132 HG3 0.19 0.08 -0.20 -0.04 1.67 1.70 2dwoA1 ARG 132 HD2 0.18 0.01 -0.01 -0.04 3.22 3.36 2dwoA1 ARG 132 HD3 0.12 -0.01 0.10 -0.04 3.22 3.39 2dwoA1 ARG 133 H 0.15 0.48 -0.16 -0.55 8.46 8.37 2dwoA1 ARG 133 HA 0.26 0.03 0.39 -0.75 4.34 4.27 2dwoA1 ARG 133 HB2 0.10 0.05 0.11 -0.04 1.90 2.11 2dwoA1 ARG 133 HB3 0.17 -0.01 -0.00 -0.04 1.80 1.92 2dwoA1 ARG 133 HG2 0.31 -0.05 0.01 -0.04 1.67 1.90 2dwoA1 ARG 133 HG3 0.16 0.13 -0.01 -0.04 1.67 1.91 2dwoA1 ARG 133 HD2 -0.08 -0.06 -0.06 -0.04 3.22 2.98 2dwoA1 ARG 133 HD3 0.14 0.15 -0.02 -0.04 3.22 3.45 2dwoA1 HIS 134 H 0.21 0.66 -0.18 -0.55 8.41 8.55 2dwoA1 HIS 134 HA 0.10 0.02 0.38 -0.75 4.63 4.37 2dwoA1 HIS 134 HB2 0.04 0.04 0.09 -0.04 3.26 3.40 2dwoA1 HIS 134 HB3 0.05 0.08 0.14 -0.04 3.20 3.43 2dwoA1 HIS 134 HD2 0.01 0.00 -0.10 -0.04 6.97 6.84 2dwoA1 HIS 134 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 2dwoA1 MET 135 H 0.12 0.39 -0.32 -0.55 8.47 8.12 2dwoA1 MET 135 HA -0.02 0.03 0.43 -0.75 4.52 4.21 2dwoA1 MET 135 HB2 0.06 0.00 0.12 -0.04 2.15 2.29 2dwoA1 MET 135 HB3 0.07 0.18 0.18 -0.04 2.03 2.42 2dwoA1 MET 135 HG2 0.01 -0.00 -0.26 -0.04 2.63 2.34 2dwoA1 MET 135 HG3 0.03 -0.02 0.03 -0.04 2.56 2.56 2dwoA1 MET 135 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2dwoA1 ILE 136 H 0.09 0.41 -0.16 -0.55 8.25 8.04 2dwoA1 ILE 136 HA -0.02 0.02 0.44 -0.75 4.18 3.87 2dwoA1 ILE 136 HB 0.13 0.12 0.14 -0.04 1.89 2.24 2dwoA1 ILE 136 HG12 -0.28 -0.04 -0.01 -0.04 1.49 1.13 2dwoA1 ILE 136 HG13 0.05 0.16 0.06 -0.04 1.21 1.45 2dwoA1 ILE 136 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.65 2dwoA1 ILE 136 HD13 0.24 -0.03 -0.05 -0.04 0.88 1.00 2dwoA1 LEU 137 H 0.13 0.62 -0.09 -0.55 8.37 8.49 2dwoA1 LEU 137 HA 0.13 0.03 0.41 -0.75 4.35 4.17 2dwoA1 LEU 137 HB2 0.15 0.16 0.18 -0.04 1.64 2.08 2dwoA1 LEU 137 HB3 0.04 0.04 0.00 -0.04 1.64 1.69 2dwoA1 LEU 137 HG 0.14 0.00 0.00 -0.04 1.64 1.74 2dwoA1 LEU 137 HD13 0.38 -0.00 0.00 -0.04 0.93 1.27 2dwoA1 LEU 137 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2dwoA1 HIS 138 H 0.03 0.45 -0.30 -0.55 8.41 8.05 2dwoA1 HIS 138 HA -0.08 0.01 0.40 -0.75 4.63 4.21 2dwoA1 HIS 138 HB2 -0.24 0.01 0.12 -0.04 3.26 3.11 2dwoA1 HIS 138 HB3 -0.07 0.18 0.19 -0.04 3.20 3.46 2dwoA1 HIS 138 HD2 0.01 0.02 -0.15 -0.04 6.97 6.80 2dwoA1 HIS 138 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2dwoA1 PHE 139 H 0.21 0.48 -0.13 -0.55 8.34 8.35 2dwoA1 PHE 139 HA -0.10 -0.01 0.37 -0.75 4.62 4.13 2dwoA1 PHE 139 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.13 2dwoA1 PHE 139 HB3 -0.08 0.14 0.21 -0.04 3.06 3.29 2dwoA1 PHE 139 HD2 -0.05 0.03 -0.09 -0.04 7.28 7.12 2dwoA1 PHE 139 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 2dwoA1 PHE 139 HZ 0.07 -0.00 -0.00 -0.04 7.32 7.34 2dwoA1 ALA 140 H 0.10 0.52 -0.26 -0.55 8.40 8.21 2dwoA1 ALA 140 HA -0.12 -0.01 0.38 -0.75 4.34 3.83 2dwoA1 ALA 140 HB3 0.09 0.06 0.00 -0.04 1.41 1.52 2dwoA1 LYS 141 H -0.10 0.64 -0.01 -0.55 8.42 8.39 2dwoA1 LYS 141 HA -0.11 0.03 0.42 -0.75 4.32 3.91 2dwoA1 LYS 141 HB2 -0.06 -0.00 0.15 -0.04 1.87 1.91 2dwoA1 LYS 141 HB3 -0.20 0.08 0.23 -0.04 1.79 1.86 2dwoA1 LYS 141 HG2 -0.09 -0.06 -0.02 -0.04 1.46 1.25 2dwoA1 LYS 141 HG3 -0.13 0.02 -0.25 -0.04 1.46 1.06 2dwoA1 LYS 141 HD2 -0.04 -0.04 0.00 -0.04 1.69 1.57 2dwoA1 LYS 141 HD3 -0.05 0.03 0.07 -0.04 1.68 1.68 2dwoA1 LYS 141 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 2dwoA1 LYS 141 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2dwoA1 GLU 142 H -0.37 0.60 -0.09 -0.55 8.60 8.19 2dwoA1 GLU 142 HA -0.24 0.02 0.41 -0.75 4.29 3.72 2dwoA1 GLU 142 HB2 -0.23 -0.07 0.10 -0.04 2.09 1.85 2dwoA1 GLU 142 HB3 -0.44 -0.02 0.10 -0.04 1.99 1.59 2dwoA1 GLU 142 HG2 -0.39 0.22 0.11 -0.04 2.34 2.23 2dwoA1 GLU 142 HG3 -0.34 0.01 -0.24 -0.04 2.34 1.73 2dwoA1 ASN 143 H -0.56 0.36 -0.41 -0.55 8.53 7.38 2dwoA1 ASN 143 HA -0.51 0.14 0.86 -0.75 4.76 4.49 2dwoA1 ASN 143 HB2 -1.51 0.08 0.08 -0.04 2.88 1.49 2dwoA1 ASN 143 HB3 -1.88 -0.03 0.08 -0.04 2.79 0.92 2dwoA1 ASN 143 HD21 -0.70 -0.14 -0.03 -0.04 7.03 6.11 2dwoA1 ASN 143 HD22 -1.54 0.44 0.05 -0.04 7.74 6.66 2dwoA1 ASP 144 H -0.34 0.35 -0.19 -0.55 8.40 7.68 2dwoA1 ASP 144 HA -0.13 -0.00 0.33 -0.75 4.63 4.08 2dwoA1 ASP 144 HB2 -0.19 0.08 -0.43 -0.04 2.71 2.13 2dwoA1 ASP 144 HB3 -0.06 -0.03 0.34 -0.04 2.70 2.90 2dwoA1 PHE 145 H -0.16 0.54 0.04 -0.55 8.34 8.21 2dwoA1 PHE 145 HA -0.05 0.29 0.80 -0.75 4.62 4.90 2dwoA1 PHE 145 HB2 -0.12 -0.13 0.04 -0.04 3.15 2.90 2dwoA1 PHE 145 HB3 -0.04 -0.01 -0.06 -0.04 3.06 2.91 2dwoA1 PHE 145 HD2 -0.14 0.06 -0.22 -0.04 7.28 6.93 2dwoA1 PHE 145 HE2 -0.11 -0.02 -0.13 -0.04 7.38 7.07 2dwoA1 PHE 145 HZ -0.08 0.00 -0.03 -0.04 7.32 7.17 2dwoA1 LYS 146 H 0.11 0.64 0.28 -0.55 8.42 8.89 2dwoA1 LYS 146 HA 0.08 0.09 0.62 -0.75 4.32 4.36 2dwoA1 LYS 146 HB2 0.05 0.02 0.05 -0.04 1.87 1.94 2dwoA1 LYS 146 HB3 0.07 -0.08 0.05 -0.04 1.79 1.79 2dwoA1 LYS 146 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 2dwoA1 LYS 146 HG3 0.05 0.16 -0.05 -0.04 1.46 1.58 2dwoA1 LYS 146 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 2dwoA1 LYS 146 HD3 0.04 -0.11 -0.03 -0.04 1.68 1.53 2dwoA1 LYS 146 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2dwoA1 LYS 146 HE3 0.03 0.08 -0.02 -0.04 2.99 3.03 2dwoA1 ALA 147 H 0.11 0.22 0.20 -0.55 8.40 8.39 2dwoA1 ALA 147 HA 0.02 0.32 1.01 -0.75 4.34 4.93 2dwoA1 ALA 147 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 2dwoA1 PHE 148 H 0.01 0.58 0.32 -0.55 8.34 8.69 2dwoA1 PHE 148 HA 0.12 0.31 0.95 -0.75 4.62 5.25 2dwoA1 PHE 148 HB2 0.04 -0.04 -0.14 -0.04 3.15 2.96 2dwoA1 PHE 148 HB3 0.01 -0.05 0.02 -0.04 3.06 3.00 2dwoA1 PHE 148 HD2 0.08 -0.01 -0.16 -0.04 7.28 7.15 2dwoA1 PHE 148 HE2 0.10 0.01 -0.22 -0.04 7.38 7.23 2dwoA1 PHE 148 HZ 0.10 0.00 -0.21 -0.04 7.32 7.17 2dwoA1 PHE 149 H -0.18 0.68 0.39 -0.55 8.34 8.68 2dwoA1 PHE 149 HA -0.08 0.22 1.19 -0.75 4.62 5.20 2dwoA1 PHE 149 HB2 -0.14 -0.03 0.10 -0.04 3.15 3.04 2dwoA1 PHE 149 HB3 -0.05 0.02 -0.05 -0.04 3.06 2.94 2dwoA1 PHE 149 HD2 0.01 0.16 -0.06 -0.04 7.28 7.34 2dwoA1 PHE 149 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.33 2dwoA1 PHE 149 HZ 0.07 0.01 -0.07 -0.04 7.32 7.28 2dwoA1 ILE 150 H 0.06 0.68 0.27 -0.55 8.25 8.72 2dwoA1 ILE 150 HA 0.00 0.27 1.08 -0.75 4.18 4.79 2dwoA1 ILE 150 HB 0.11 -0.07 0.09 -0.04 1.89 1.97 2dwoA1 ILE 150 HG12 0.24 0.05 -0.13 -0.04 1.49 1.62 2dwoA1 ILE 150 HG13 0.13 -0.05 -0.38 -0.04 1.21 0.87 2dwoA1 ILE 150 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.85 2dwoA1 ILE 150 HD13 0.24 -0.00 -0.15 -0.04 0.88 0.92 2dwoA1 GLU 151 H 0.07 0.64 0.39 -0.55 8.60 9.15 2dwoA1 GLU 151 HA 0.09 0.33 1.26 -0.75 4.29 5.22 2dwoA1 GLU 151 HB2 0.10 -0.01 -0.04 -0.04 2.09 2.09 2dwoA1 GLU 151 HB3 0.07 -0.05 0.16 -0.04 1.99 2.13 2dwoA1 GLU 151 HG2 0.11 -0.03 -0.44 -0.04 2.34 1.93 2dwoA1 GLU 151 HG3 0.14 0.13 -0.19 -0.04 2.34 2.38 2dwoA1 SER 152 H 0.06 0.49 0.33 -0.55 8.46 8.80 2dwoA1 SER 152 HA 0.05 0.25 1.08 -0.75 4.49 5.11 2dwoA1 SER 152 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.94 2dwoA1 SER 152 HB3 0.03 -0.11 0.14 -0.04 3.93 3.95 2dwoA1 VAL 153 H 0.02 0.80 0.36 -0.55 8.24 8.87 2dwoA1 VAL 153 HA 0.07 0.12 0.97 -0.75 4.13 4.55 2dwoA1 VAL 153 HB 0.01 -0.00 0.12 -0.04 2.12 2.22 2dwoA1 VAL 153 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.85 2dwoA1 VAL 153 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 2dwoA1 CYS 154 H 0.03 0.28 0.10 -0.55 8.50 8.36 2dwoA1 CYS 154 HA -0.01 0.01 0.78 -0.75 4.58 4.61 2dwoA1 CYS 154 HB2 -0.02 0.08 -0.13 -0.04 2.97 2.86 2dwoA1 CYS 154 HB3 -0.01 0.08 0.10 -0.04 2.97 3.09 2dwoA1 ASP 155 H -0.00 0.18 0.06 -0.55 8.40 8.10 2dwoA1 ASP 155 HA 0.01 0.25 0.87 -0.75 4.63 5.01 2dwoA1 ASP 155 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2dwoA1 ASP 155 HB3 0.01 0.05 0.19 -0.04 2.70 2.91 2dwoA1 ASP 156 H -0.01 0.14 -0.28 -0.55 8.40 7.71 2dwoA1 ASP 156 HA -0.01 0.29 0.90 -0.75 4.63 5.05 2dwoA1 ASP 156 HB2 -0.02 0.07 0.05 -0.04 2.71 2.78 2dwoA1 ASP 156 HB3 -0.02 -0.05 0.19 -0.04 2.70 2.78 2dwoA1 PRO 157 HA -0.01 0.06 0.39 -0.51 4.44 4.37 2dwoA1 PRO 157 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2dwoA1 PRO 157 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2dwoA1 PRO 157 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2dwoA1 PRO 157 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 2dwoA1 PRO 157 HD2 -0.01 0.12 0.31 -0.04 3.68 4.05 2dwoA1 PRO 157 HD3 -0.00 0.27 0.13 -0.04 3.65 4.01 2dwoA1 THR 158 H -0.02 0.14 -0.27 -0.55 8.28 7.58 2dwoA1 THR 158 HA -0.02 0.09 0.43 -0.75 4.39 4.13 2dwoA1 THR 158 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 2dwoA1 THR 158 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 2dwoA1 VAL 159 H -0.03 0.18 -0.21 -0.55 8.24 7.63 2dwoA1 VAL 159 HA -0.05 0.12 0.46 -0.75 4.13 3.91 2dwoA1 VAL 159 HB -0.03 0.06 0.15 -0.04 2.12 2.26 2dwoA1 VAL 159 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 2dwoA1 VAL 159 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 2dwoA1 VAL 160 H -0.02 0.40 -0.02 -0.55 8.24 8.05 2dwoA1 VAL 160 HA -0.03 0.15 0.42 -0.75 4.13 3.91 2dwoA1 VAL 160 HB -0.01 0.00 0.10 -0.04 2.12 2.18 2dwoA1 VAL 160 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 2dwoA1 VAL 160 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 2dwoA1 ALA 161 H -0.03 0.67 -0.15 -0.55 8.40 8.35 2dwoA1 ALA 161 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 2dwoA1 ALA 161 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 2dwoA1 SER 162 H -0.05 0.51 -0.20 -0.55 8.46 8.17 2dwoA1 SER 162 HA -0.07 -0.01 0.41 -0.75 4.49 4.07 2dwoA1 SER 162 HB2 -0.05 0.07 0.17 -0.04 3.95 4.10 2dwoA1 SER 162 HB3 -0.07 0.09 0.18 -0.04 3.93 4.09 2dwoA1 ASN 163 H -0.08 0.69 -0.09 -0.55 8.53 8.50 2dwoA1 ASN 163 HA -0.13 0.03 0.38 -0.75 4.76 4.29 2dwoA1 ASN 163 HB2 -0.09 0.17 0.21 -0.04 2.88 3.13 2dwoA1 ASN 163 HB3 -0.11 -0.21 -0.02 -0.04 2.79 2.41 2dwoA1 ASN 163 HD21 -0.08 -0.05 -0.17 -0.04 7.03 6.69 2dwoA1 ASN 163 HD22 -0.06 0.39 -0.07 -0.04 7.74 7.97 2dwoA1 ILE 164 H -0.13 0.68 -0.11 -0.55 8.25 8.14 2dwoA1 ILE 164 HA -0.37 -0.10 0.47 -0.75 4.18 3.42 2dwoA1 ILE 164 HB -0.12 0.19 0.19 -0.04 1.89 2.11 2dwoA1 ILE 164 HG12 -0.38 -0.12 0.00 -0.04 1.49 0.95 2dwoA1 ILE 164 HG13 -0.11 0.20 0.08 -0.04 1.21 1.35 2dwoA1 ILE 164 HG23 -0.23 -0.03 -0.10 -0.04 0.93 0.53 2dwoA1 ILE 164 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.85 2dwoA1 MET 165 H -0.12 0.60 -0.08 -0.55 8.47 8.32 2dwoA1 MET 165 HA -0.12 -0.06 0.44 -0.75 4.52 4.02 2dwoA1 MET 165 HB2 -0.08 0.15 0.16 -0.04 2.15 2.33 2dwoA1 MET 165 HB3 -0.08 -0.02 0.04 -0.04 2.03 1.93 2dwoA1 MET 165 HG2 -0.08 0.17 0.08 -0.04 2.63 2.76 2dwoA1 MET 165 HG3 -0.06 -0.02 0.01 -0.04 2.56 2.45 2dwoA1 MET 165 HE3 -0.05 -0.00 0.02 -0.04 2.10 2.03 2dwoA1 GLU 166 H -0.13 0.48 -0.20 -0.55 8.60 8.20 2dwoA1 GLU 166 HA -0.11 0.11 0.58 -0.75 4.29 4.12 2dwoA1 GLU 166 HB2 -0.11 0.04 0.09 -0.04 2.09 2.07 2dwoA1 GLU 166 HB3 -0.15 0.01 0.13 -0.04 1.99 1.94 2dwoA1 GLU 166 HG2 -0.17 -0.06 -0.11 -0.04 2.34 1.95 2dwoA1 GLU 166 HG3 -0.11 -0.00 0.11 -0.04 2.34 2.30 2dwoA1 VAL 167 H -0.19 0.33 0.01 -0.55 8.24 7.84 2dwoA1 VAL 167 HA -0.18 0.28 0.98 -0.75 4.13 4.45 2dwoA1 VAL 167 HB -0.33 -0.04 0.04 -0.04 2.12 1.74 2dwoA1 VAL 167 HG13 -0.46 0.01 -0.23 -0.04 0.97 0.25 2dwoA1 VAL 167 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.70 2dwoA1 LYS 168 H -0.24 0.35 0.20 -0.55 8.42 8.18 2dwoA1 LYS 168 HA -0.14 0.11 0.72 -0.75 4.32 4.26 2dwoA1 LYS 168 HB2 -0.51 0.13 0.24 -0.04 1.87 1.69 2dwoA1 LYS 168 HB3 -0.69 -0.04 0.01 -0.04 1.79 1.03 2dwoA1 LYS 168 HG2 -0.45 0.08 0.02 -0.04 1.46 1.07 2dwoA1 LYS 168 HG3 -1.35 -0.01 -0.00 -0.04 1.46 0.06 2dwoA1 LYS 168 HD2 -0.68 -0.01 -0.02 -0.04 1.69 0.94 2dwoA1 LYS 168 HD3 -0.22 0.07 -0.15 -0.04 1.68 1.34 2dwoA1 LYS 168 HE2 -0.16 0.05 -0.07 -0.04 2.99 2.77 2dwoA1 LYS 168 HE3 -0.27 -0.06 -0.01 -0.04 2.99 2.61 2dwoA1 ILE 169 H -0.21 0.50 0.10 -0.55 8.25 8.09 2dwoA1 ILE 169 HA -0.25 -0.00 0.29 -0.75 4.18 3.47 2dwoA1 ILE 169 HB -0.09 -0.02 0.01 -0.04 1.89 1.75 2dwoA1 ILE 169 HG12 -0.12 0.09 0.08 -0.04 1.49 1.50 2dwoA1 ILE 169 HG13 -0.07 0.06 -0.21 -0.04 1.21 0.94 2dwoA1 ILE 169 HG23 -0.19 -0.01 -0.04 -0.04 0.93 0.65 2dwoA1 ILE 169 HD13 -0.07 -0.00 0.05 -0.04 0.88 0.82 2dwoA1 SER 170 H -0.06 0.07 -0.68 -0.55 8.46 7.25 2dwoA1 SER 170 HA 0.01 0.20 0.67 -0.75 4.49 4.62 2dwoA1 SER 170 HB2 -0.01 0.00 0.07 -0.04 3.95 3.96 2dwoA1 SER 170 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 2dwoA1 SER 171 H 0.06 0.39 -0.47 -0.55 8.46 7.89 2dwoA1 SER 171 HA 0.05 0.10 0.45 -0.75 4.49 4.33 2dwoA1 SER 171 HB2 0.06 0.07 0.22 -0.04 3.95 4.26 2dwoA1 SER 171 HB3 0.20 0.47 0.25 -0.04 3.93 4.81 2dwoA1 PRO 172 HA 0.02 0.17 0.49 -0.51 4.44 4.62 2dwoA1 PRO 172 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 2dwoA1 PRO 172 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 2dwoA1 PRO 172 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.98 2dwoA1 PRO 172 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2dwoA1 PRO 172 HD2 0.03 0.03 0.24 -0.04 3.68 3.93 2dwoA1 PRO 172 HD3 0.02 0.22 0.18 -0.04 3.65 4.04 2dwoA1 ASP 173 H -0.06 0.09 -0.28 -0.55 8.40 7.61 2dwoA1 ASP 173 HA -0.11 0.05 0.39 -0.75 4.63 4.20 2dwoA1 ASP 173 HB2 -0.41 0.01 -0.03 -0.04 2.71 2.24 2dwoA1 ASP 173 HB3 -1.12 -0.01 -0.10 -0.04 2.70 1.43 2dwoA1 TYR 174 H 0.07 0.32 -0.56 -0.55 8.29 7.57 2dwoA1 TYR 174 HA 0.13 0.17 0.79 -0.75 4.56 4.89 2dwoA1 TYR 174 HB2 0.03 0.25 -0.01 -0.04 3.06 3.29 2dwoA1 TYR 174 HB3 0.06 -0.07 0.13 -0.04 2.98 3.05 2dwoA1 TYR 174 HD2 0.08 0.12 -0.08 -0.04 7.15 7.23 2dwoA1 TYR 174 HE2 0.26 -0.05 -0.10 -0.04 6.85 6.91 2dwoA1 LYS 175 H 0.05 0.41 -0.42 -0.55 8.42 7.90 2dwoA1 LYS 175 HA 0.06 0.11 0.32 -0.75 4.32 4.06 2dwoA1 LYS 175 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 2dwoA1 LYS 175 HB3 0.03 0.04 0.16 -0.04 1.79 1.98 2dwoA1 LYS 175 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 2dwoA1 LYS 175 HG3 0.03 -0.03 -0.26 -0.04 1.46 1.16 2dwoA1 LYS 175 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2dwoA1 LYS 175 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 2dwoA1 LYS 175 HE2 0.01 -0.05 0.11 -0.04 2.99 3.02 2dwoA1 LYS 175 HE3 0.01 0.13 0.10 -0.04 2.99 3.18 2dwoA1 ASP 176 H 0.09 0.06 -0.64 -0.55 8.40 7.36 2dwoA1 ASP 176 HA 0.05 0.22 0.92 -0.75 4.63 5.07 2dwoA1 ASP 176 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 2dwoA1 ASP 176 HB3 0.04 -0.05 0.18 -0.04 2.70 2.83 2dwoA1 CYS 177 H 0.11 0.66 -0.12 -0.55 8.50 8.61 2dwoA1 CYS 177 HA 0.09 0.09 0.85 -0.75 4.58 4.87 2dwoA1 CYS 177 HB2 0.27 0.13 0.06 -0.04 2.97 3.39 2dwoA1 CYS 177 HB3 0.15 -0.12 0.06 -0.04 2.97 3.01 2dwoA1 ASN 178 H 0.05 0.02 0.18 -0.55 8.53 8.24 2dwoA1 ASN 178 HA 0.02 0.30 0.79 -0.75 4.76 5.11 2dwoA1 ASN 178 HB2 0.01 -0.04 0.16 -0.04 2.88 2.97 2dwoA1 ASN 178 HB3 0.02 0.13 0.08 -0.04 2.79 2.98 2dwoA1 ASN 178 HD21 0.03 0.02 0.04 -0.04 7.03 7.08 2dwoA1 ASN 178 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 2dwoA1 SER 179 H -0.01 0.23 0.15 -0.55 8.46 8.29 2dwoA1 SER 179 HA -0.05 0.11 0.35 -0.75 4.49 4.16 2dwoA1 SER 179 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2dwoA1 SER 179 HB3 -0.04 0.04 0.03 -0.04 3.93 3.92 2dwoA1 ALA 180 H -0.01 0.12 -0.11 -0.55 8.40 7.85 2dwoA1 ALA 180 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2dwoA1 ALA 180 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 2dwoA1 GLU 181 H 0.02 0.14 -0.15 -0.55 8.60 8.06 2dwoA1 GLU 181 HA 0.05 0.09 0.60 -0.75 4.29 4.28 2dwoA1 GLU 181 HB2 0.10 0.04 0.06 -0.04 2.09 2.26 2dwoA1 GLU 181 HB3 0.06 0.02 0.10 -0.04 1.99 2.12 2dwoA1 GLU 181 HG2 0.05 0.13 0.20 -0.04 2.34 2.69 2dwoA1 GLU 181 HG3 0.11 0.11 0.07 -0.04 2.34 2.58 2dwoA1 ALA 182 H -0.01 0.56 -0.05 -0.55 8.40 8.36 2dwoA1 ALA 182 HA -0.14 0.04 0.39 -0.75 4.34 3.88 2dwoA1 ALA 182 HB3 -0.35 0.04 0.02 -0.04 1.41 1.09 2dwoA1 MET 183 H -0.09 0.68 -0.08 -0.55 8.47 8.43 2dwoA1 MET 183 HA -0.08 -0.02 0.33 -0.75 4.52 4.00 2dwoA1 MET 183 HB2 -0.07 0.01 0.07 -0.04 2.15 2.11 2dwoA1 MET 183 HB3 -0.04 0.13 0.14 -0.04 2.03 2.22 2dwoA1 MET 183 HG2 -0.03 0.00 -0.03 -0.04 2.63 2.53 2dwoA1 MET 183 HG3 -0.01 0.00 -0.30 -0.04 2.56 2.20 2dwoA1 MET 183 HE3 -0.06 -0.00 0.02 -0.04 2.10 2.02 2dwoA1 ASP 184 H 0.01 0.45 -0.19 -0.55 8.40 8.12 2dwoA1 ASP 184 HA 0.01 0.01 0.42 -0.75 4.63 4.32 2dwoA1 ASP 184 HB2 0.02 0.07 0.17 -0.04 2.71 2.93 2dwoA1 ASP 184 HB3 0.05 0.05 0.21 -0.04 2.70 2.97 2dwoA1 ASP 185 H 0.10 0.81 -0.11 -0.55 8.40 8.65 2dwoA1 ASP 185 HA 0.18 -0.04 0.48 -0.75 4.63 4.50 2dwoA1 ASP 185 HB2 0.32 0.06 0.15 -0.04 2.71 3.21 2dwoA1 ASP 185 HB3 0.45 0.14 0.17 -0.04 2.70 3.42 2dwoA1 PHE 186 H 0.17 0.73 -0.11 -0.55 8.34 8.58 2dwoA1 PHE 186 HA 0.15 -0.02 0.42 -0.75 4.62 4.41 2dwoA1 PHE 186 HB2 -0.16 0.13 0.07 -0.04 3.15 3.15 2dwoA1 PHE 186 HB3 -0.07 0.07 0.03 -0.04 3.06 3.04 2dwoA1 PHE 186 HD2 0.10 0.06 -0.11 -0.04 7.28 7.28 2dwoA1 PHE 186 HE2 -0.03 -0.00 -0.15 -0.04 7.38 7.15 2dwoA1 PHE 186 HZ -0.09 -0.10 -0.02 -0.04 7.32 7.07 2dwoA1 MET 187 H 0.08 0.57 -0.15 -0.55 8.47 8.43 2dwoA1 MET 187 HA 0.03 0.02 0.44 -0.75 4.52 4.26 2dwoA1 MET 187 HB2 -0.01 0.13 0.16 -0.04 2.15 2.40 2dwoA1 MET 187 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.96 2dwoA1 MET 187 HG2 0.04 0.21 0.06 -0.04 2.63 2.90 2dwoA1 MET 187 HG3 0.01 -0.03 0.00 -0.04 2.56 2.50 2dwoA1 MET 187 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2dwoA1 LYS 188 H -0.09 0.46 -0.18 -0.55 8.42 8.05 2dwoA1 LYS 188 HA -0.19 0.04 0.45 -0.75 4.32 3.86 2dwoA1 LYS 188 HB2 -0.68 0.06 0.13 -0.04 1.87 1.34 2dwoA1 LYS 188 HB3 -1.05 -0.05 0.03 -0.04 1.79 0.67 2dwoA1 LYS 188 HG2 -0.24 -0.04 0.04 -0.04 1.46 1.18 2dwoA1 LYS 188 HG3 -0.19 0.42 0.15 -0.04 1.46 1.81 2dwoA1 LYS 188 HD2 -0.45 -0.07 0.00 -0.04 1.69 1.14 2dwoA1 LYS 188 HD3 -0.50 -0.03 0.00 -0.04 1.68 1.11 2dwoA1 LYS 188 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.85 2dwoA1 LYS 188 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2dwoA1 ARG 189 H -0.07 0.45 -0.20 -0.55 8.46 8.08 2dwoA1 ARG 189 HA 0.16 0.01 0.43 -0.75 4.34 4.18 2dwoA1 ARG 189 HB2 0.06 -0.01 0.15 -0.04 1.90 2.07 2dwoA1 ARG 189 HB3 -0.46 0.24 0.24 -0.04 1.80 1.78 2dwoA1 ARG 189 HG2 -0.51 -0.01 -0.14 -0.04 1.67 0.97 2dwoA1 ARG 189 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.47 2dwoA1 ARG 189 HD2 0.08 -0.05 -0.05 -0.04 3.22 3.16 2dwoA1 ARG 189 HD3 -0.60 0.02 -0.02 -0.04 3.22 2.58 2dwoA1 ILE 190 H -0.18 0.60 -0.09 -0.55 8.25 8.03 2dwoA1 ILE 190 HA -0.09 -0.03 0.42 -0.75 4.18 3.72 2dwoA1 ILE 190 HB -0.03 0.16 0.19 -0.04 1.89 2.17 2dwoA1 ILE 190 HG12 -0.08 -0.02 0.03 -0.04 1.49 1.38 2dwoA1 ILE 190 HG13 -0.22 0.09 0.06 -0.04 1.21 1.11 2dwoA1 ILE 190 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2dwoA1 ILE 190 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 2dwoA1 SER 191 H -0.02 0.48 -0.22 -0.55 8.46 8.15 2dwoA1 SER 191 HA 0.03 -0.03 0.35 -0.75 4.49 4.08 2dwoA1 SER 191 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.95 2dwoA1 SER 191 HB3 -0.02 0.05 0.16 -0.04 3.93 4.07 2dwoA1 CYS 192 H 0.06 0.44 -0.47 -0.55 8.50 7.99 2dwoA1 CYS 192 HA 0.02 -0.03 0.47 -0.75 4.58 4.29 2dwoA1 CYS 192 HB2 0.03 0.20 0.15 -0.04 2.97 3.31 2dwoA1 CYS 192 HB3 -0.07 0.05 0.06 -0.04 2.97 2.98 2dwoA1 TYR 193 H 0.27 0.51 -0.09 -0.55 8.29 8.43 2dwoA1 TYR 193 HA 0.02 0.07 0.61 -0.75 4.56 4.51 2dwoA1 TYR 193 HB2 -0.08 0.15 0.14 -0.04 3.06 3.23 2dwoA1 TYR 193 HB3 -0.07 -0.09 0.04 -0.04 2.98 2.82 2dwoA1 TYR 193 HD2 -0.06 0.10 0.07 -0.04 7.15 7.22 2dwoA1 TYR 193 HE2 -0.13 -0.07 -0.00 -0.04 6.85 6.61 2dwoA1 GLU 194 H 0.11 0.31 -0.19 -0.55 8.60 8.29 2dwoA1 GLU 194 HA 0.16 0.02 0.36 -0.75 4.29 4.08 2dwoA1 GLU 194 HB2 0.06 0.16 0.16 -0.04 2.09 2.44 2dwoA1 GLU 194 HB3 0.07 -0.00 0.02 -0.04 1.99 2.04 2dwoA1 GLU 194 HG2 0.08 -0.02 0.04 -0.04 2.34 2.40 2dwoA1 GLU 194 HG3 0.06 0.04 -0.00 -0.04 2.34 2.40 2dwoA1 ALA 195 H 0.06 0.20 -0.22 -0.55 8.40 7.89 2dwoA1 ALA 195 HA 0.05 0.11 0.49 -0.75 4.34 4.24 2dwoA1 ALA 195 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 2dwoA1 SER 196 H 0.07 0.15 -0.12 -0.55 8.46 8.02 2dwoA1 SER 196 HA 0.06 0.19 0.69 -0.75 4.49 4.67 2dwoA1 SER 196 HB2 0.06 -0.09 0.12 -0.04 3.95 4.00 2dwoA1 SER 196 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 2dwoA1 TYR 197 H 0.22 0.24 -0.42 -0.55 8.29 7.78 2dwoA1 TYR 197 HA 0.07 0.02 0.41 -0.75 4.56 4.30 2dwoA1 TYR 197 HB2 0.08 0.05 0.01 -0.04 3.06 3.16 2dwoA1 TYR 197 HB3 0.04 0.10 0.12 -0.04 2.98 3.20 2dwoA1 TYR 197 HD2 0.04 0.10 -0.01 -0.04 7.15 7.23 2dwoA1 TYR 197 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 2dwoA1 GLN 198 H 0.19 0.70 0.36 -0.55 8.47 9.18 2dwoA1 GLN 198 HA -0.15 0.19 0.92 -0.75 4.36 4.57 2dwoA1 GLN 198 HB2 0.03 -0.15 0.29 -0.04 2.15 2.27 2dwoA1 GLN 198 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2dwoA1 GLN 198 HG2 -0.01 0.06 -0.04 -0.04 2.40 2.37 2dwoA1 GLN 198 HG3 0.04 0.27 -0.09 -0.04 2.39 2.56 2dwoA1 GLN 198 HE21 -0.00 -0.06 0.04 -0.04 6.97 6.92 2dwoA1 GLN 198 HE22 -0.01 0.08 0.02 -0.04 7.69 7.75 2dwoA1 PRO 199 HA -0.11 0.02 0.36 -0.51 4.44 4.20 2dwoA1 PRO 199 HB2 -0.14 0.11 -0.02 -0.04 2.28 2.19 2dwoA1 PRO 199 HB3 -0.37 -0.03 0.04 -0.04 2.02 1.62 2dwoA1 PRO 199 HG2 -0.19 0.02 -0.03 -0.04 2.03 1.78 2dwoA1 PRO 199 HG3 -0.29 0.02 0.01 -0.04 2.03 1.72 2dwoA1 PRO 199 HD2 -0.31 0.15 0.19 -0.04 3.68 3.66 2dwoA1 PRO 199 HD3 -0.99 0.13 -0.12 -0.04 3.65 2.64 2dwoA1 LEU 200 H -0.01 0.06 0.07 -0.55 8.37 7.95 2dwoA1 LEU 200 HA -0.07 0.05 0.37 -0.75 4.35 3.94 2dwoA1 LEU 200 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.56 2dwoA1 LEU 200 HB3 -0.08 0.02 -0.09 -0.04 1.64 1.45 2dwoA1 LEU 200 HG 0.02 -0.03 -0.01 -0.04 1.64 1.57 2dwoA1 LEU 200 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 2dwoA1 LEU 200 HD23 -0.18 0.03 -0.10 -0.04 0.89 0.60 2dwoA1 ASP 201 H -0.06 0.12 -0.02 -0.55 8.40 7.89 2dwoA1 ASP 201 HA -0.03 0.26 0.79 -0.75 4.63 4.90 2dwoA1 ASP 201 HB2 -0.05 0.23 -0.09 -0.04 2.71 2.76 2dwoA1 ASP 201 HB3 -0.04 -0.17 0.20 -0.04 2.70 2.65 2dwoA1 PRO 202 HA -0.01 0.19 -0.01 -0.51 4.44 4.10 2dwoA1 PRO 202 HB2 0.02 0.09 -0.14 -0.04 2.28 2.21 2dwoA1 PRO 202 HB3 0.01 0.09 -0.10 -0.04 2.02 1.98 2dwoA1 PRO 202 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.93 2dwoA1 PRO 202 HG3 0.02 0.07 -0.12 -0.04 2.03 1.95 2dwoA1 PRO 202 HD2 -0.01 0.20 -0.01 -0.04 3.68 3.81 2dwoA1 PRO 202 HD3 -0.02 0.12 -0.33 -0.04 3.65 3.37 2dwoA1 ASP 203 H -0.00 0.07 -0.37 -0.55 8.40 7.55 2dwoA1 ASP 203 HA 0.01 0.21 0.54 -0.75 4.63 4.63 2dwoA1 ASP 203 HB2 -0.00 -0.04 -0.03 -0.04 2.71 2.60 2dwoA1 ASP 203 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 2dwoA1 LYS 204 H -0.01 0.24 -0.56 -0.55 8.42 7.54 2dwoA1 LYS 204 HA -0.00 0.22 0.71 -0.75 4.32 4.50 2dwoA1 LYS 204 HB2 -0.02 -0.33 0.19 -0.04 1.87 1.68 2dwoA1 LYS 204 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 2dwoA1 LYS 204 HG2 -0.01 0.17 -0.20 -0.04 1.46 1.38 2dwoA1 LYS 204 HG3 -0.01 -0.19 -0.60 -0.04 1.46 0.62 2dwoA1 LYS 204 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2dwoA1 LYS 204 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 2dwoA1 LYS 204 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2dwoA1 LYS 204 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2dwoA1 CYS 205 H -0.02 0.11 0.14 -0.55 8.50 8.18 2dwoA1 CYS 205 HA -0.02 0.09 0.38 -0.75 4.58 4.28 2dwoA1 CYS 205 HB2 -0.03 0.01 0.15 -0.04 2.97 3.06 2dwoA1 CYS 205 HB3 -0.03 -0.02 0.11 -0.04 2.97 2.98 2dwoA1 ASP 206 H -0.03 0.69 -0.20 -0.55 8.40 8.31 2dwoA1 ASP 206 HA -0.04 0.23 0.91 -0.75 4.63 4.97 2dwoA1 ASP 206 HB2 -0.07 -0.10 -0.43 -0.04 2.71 2.07 2dwoA1 ASP 206 HB3 -0.12 0.05 0.03 -0.04 2.70 2.61 2dwoA1 ARG 207 H -0.01 0.44 -0.31 -0.55 8.46 8.04 2dwoA1 ARG 207 HA 0.01 0.35 0.42 -0.75 4.34 4.37 2dwoA1 ARG 207 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2dwoA1 ARG 207 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 2dwoA1 ARG 207 HG2 0.01 0.10 -0.04 -0.04 1.67 1.69 2dwoA1 ARG 207 HG3 0.00 0.04 -0.16 -0.04 1.67 1.51 2dwoA1 ARG 207 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2dwoA1 ARG 207 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 2dwoA1 ASP 208 H 0.01 0.03 -0.36 -0.55 8.40 7.53 2dwoA1 ASP 208 HA 0.04 0.22 0.71 -0.75 4.63 4.84 2dwoA1 ASP 208 HB2 0.03 -0.02 -0.02 -0.04 2.71 2.66 2dwoA1 ASP 208 HB3 0.04 0.01 0.10 -0.04 2.70 2.82 2dwoA1 LEU 209 H 0.01 0.39 -0.32 -0.55 8.37 7.90 2dwoA1 LEU 209 HA 0.10 0.11 0.72 -0.75 4.35 4.53 2dwoA1 LEU 209 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.53 2dwoA1 LEU 209 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 2dwoA1 LEU 209 HG -0.07 -0.08 -0.04 -0.04 1.64 1.41 2dwoA1 LEU 209 HD13 -0.55 -0.02 -0.07 -0.04 0.93 0.25 2dwoA1 LEU 209 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 2dwoA1 SER 210 H 0.22 0.15 0.22 -0.55 8.46 8.50 2dwoA1 SER 210 HA 0.18 0.39 0.74 -0.75 4.49 5.04 2dwoA1 SER 210 HB2 0.35 0.08 0.40 -0.04 3.95 4.74 2dwoA1 SER 210 HB3 0.49 -0.13 0.14 -0.04 3.93 4.39 2dwoA1 LEU 211 H 0.12 0.62 0.35 -0.55 8.37 8.92 2dwoA1 LEU 211 HA -0.66 0.12 0.74 -0.75 4.35 3.80 2dwoA1 LEU 211 HB2 -0.06 0.02 0.02 -0.04 1.64 1.58 2dwoA1 LEU 211 HB3 -0.02 0.01 -0.38 -0.04 1.64 1.21 2dwoA1 LEU 211 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2dwoA1 LEU 211 HD13 0.01 -0.02 -0.43 -0.04 0.93 0.45 2dwoA1 LEU 211 HD23 -0.07 -0.03 -0.22 -0.04 0.89 0.53 2dwoA1 ILE 212 H -0.20 0.69 0.39 -0.55 8.25 8.59 2dwoA1 ILE 212 HA 0.13 0.29 1.00 -0.75 4.18 4.85 2dwoA1 ILE 212 HB 0.31 -0.01 -0.03 -0.04 1.89 2.13 2dwoA1 ILE 212 HG12 0.29 -0.06 -0.39 -0.04 1.49 1.29 2dwoA1 ILE 212 HG13 0.26 0.02 -0.06 -0.04 1.21 1.38 2dwoA1 ILE 212 HG23 0.16 -0.00 0.03 -0.04 0.93 1.08 2dwoA1 ILE 212 HD13 0.18 0.00 -0.12 -0.04 0.88 0.91 2dwoA1 LYS 213 H 0.12 0.71 0.33 -0.55 8.42 9.03 2dwoA1 LYS 213 HA 0.07 0.18 1.03 -0.75 4.32 4.85 2dwoA1 LYS 213 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 2dwoA1 LYS 213 HB3 0.06 -0.06 0.21 -0.04 1.79 1.96 2dwoA1 LYS 213 HG2 0.03 0.03 -0.26 -0.04 1.46 1.21 2dwoA1 LYS 213 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 2dwoA1 LYS 213 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 2dwoA1 LYS 213 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 2dwoA1 LYS 213 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2dwoA1 LYS 213 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2dwoA1 VAL 214 H 0.08 0.72 0.33 -0.55 8.24 8.82 2dwoA1 VAL 214 HA -0.10 0.19 0.79 -0.75 4.13 4.25 2dwoA1 VAL 214 HB 0.06 -0.09 0.19 -0.04 2.12 2.24 2dwoA1 VAL 214 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2dwoA1 VAL 214 HG23 0.26 0.03 -0.11 -0.04 0.95 1.09 2dwoA1 ILE 215 H -0.37 0.73 0.35 -0.55 8.25 8.41 2dwoA1 ILE 215 HA -0.07 0.26 1.11 -0.75 4.18 4.73 2dwoA1 ILE 215 HB -0.13 0.01 0.04 -0.04 1.89 1.77 2dwoA1 ILE 215 HG12 -0.02 -0.02 -0.21 -0.04 1.49 1.20 2dwoA1 ILE 215 HG13 -0.06 0.03 -0.52 -0.04 1.21 0.62 2dwoA1 ILE 215 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2dwoA1 ILE 215 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.64 2dwoA1 ASP 216 H -0.05 0.37 0.32 -0.55 8.40 8.49 2dwoA1 ASP 216 HA -0.05 -0.05 0.43 -0.75 4.63 4.21 2dwoA1 ASP 216 HB2 -0.08 0.08 0.08 -0.04 2.71 2.75 2dwoA1 ASP 216 HB3 -0.04 0.05 0.20 -0.04 2.70 2.87 2dwoA1 VAL 217 H -0.06 0.10 -0.09 -0.55 8.24 7.64 2dwoA1 VAL 217 HA -0.04 0.03 0.21 -0.75 4.13 3.57 2dwoA1 VAL 217 HB -0.03 0.15 0.07 -0.04 2.12 2.27 2dwoA1 VAL 217 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 2dwoA1 VAL 217 HG23 -0.04 -0.05 -0.16 -0.04 0.95 0.65 2dwoA1 GLY 218 H -0.20 -0.04 -0.38 -0.55 8.43 7.27 2dwoA1 GLY 218 HA2 -0.53 -0.04 0.23 -0.51 4.01 3.15 2dwoA1 GLY 218 HA3 0.05 0.24 0.48 -0.51 4.01 4.26 2dwoA1 ARG 219 H -0.20 0.33 -0.10 -0.55 8.46 7.94 2dwoA1 ARG 219 HA -0.03 0.11 0.58 -0.75 4.34 4.25 2dwoA1 ARG 219 HB2 -0.06 0.16 0.16 -0.04 1.90 2.12 2dwoA1 ARG 219 HB3 -0.09 -0.12 0.13 -0.04 1.80 1.68 2dwoA1 ARG 219 HG2 -0.03 -0.11 -0.01 -0.04 1.67 1.47 2dwoA1 ARG 219 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 2dwoA1 ARG 219 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.13 2dwoA1 ARG 219 HD3 -0.00 0.08 0.07 -0.04 3.22 3.33 2dwoA1 ARG 220 H -0.30 0.32 0.18 -0.55 8.46 8.11 2dwoA1 ARG 220 HA -0.02 0.23 0.88 -0.75 4.34 4.68 2dwoA1 ARG 220 HB2 -0.05 0.01 -0.11 -0.04 1.90 1.71 2dwoA1 ARG 220 HB3 -0.09 -0.11 -0.01 -0.04 1.80 1.55 2dwoA1 ARG 220 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 2dwoA1 ARG 220 HG3 0.03 0.05 0.08 -0.04 1.67 1.79 2dwoA1 ARG 220 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.02 2dwoA1 ARG 220 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2dwoA1 PHE 221 H 0.17 0.27 0.20 -0.55 8.34 8.42 2dwoA1 PHE 221 HA 0.05 0.31 1.00 -0.75 4.62 5.23 2dwoA1 PHE 221 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.14 2dwoA1 PHE 221 HB3 0.07 -0.03 -0.07 -0.04 3.06 2.99 2dwoA1 PHE 221 HD2 0.06 -0.06 -0.18 -0.04 7.28 7.06 2dwoA1 PHE 221 HE2 0.05 0.12 -0.13 -0.04 7.38 7.38 2dwoA1 PHE 221 HZ 0.03 0.20 0.04 -0.04 7.32 7.55 2dwoA1 LEU 222 H 0.18 0.49 0.28 -0.55 8.37 8.77 2dwoA1 LEU 222 HA 0.10 0.16 0.84 -0.75 4.35 4.70 2dwoA1 LEU 222 HB2 0.06 -0.00 -0.03 -0.04 1.64 1.62 2dwoA1 LEU 222 HB3 0.06 -0.08 0.14 -0.04 1.64 1.72 2dwoA1 LEU 222 HG 0.05 0.05 0.04 -0.04 1.64 1.74 2dwoA1 LEU 222 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2dwoA1 LEU 222 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 2dwoA1 VAL 223 H 0.11 0.25 0.12 -0.55 8.24 8.16 2dwoA1 VAL 223 HA 0.14 0.30 1.12 -0.75 4.13 4.94 2dwoA1 VAL 223 HB 0.10 -0.02 0.07 -0.04 2.12 2.24 2dwoA1 VAL 223 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.91 2dwoA1 VAL 223 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.87 2dwoA1 ASN 224 H 0.12 0.84 0.33 -0.55 8.53 9.27 2dwoA1 ASN 224 HA 0.08 0.09 1.01 -0.75 4.76 5.19 2dwoA1 ASN 224 HB2 0.05 -0.12 -0.15 -0.04 2.88 2.62 2dwoA1 ASN 224 HB3 0.06 0.03 0.13 -0.04 2.79 2.97 2dwoA1 ASN 224 HD21 0.04 0.08 0.06 -0.04 7.03 7.17 2dwoA1 ASN 224 HD22 0.04 -0.08 0.01 -0.04 7.74 7.67 2dwoA1 ARG 225 H 0.08 0.13 0.12 -0.55 8.46 8.24 2dwoA1 ARG 225 HA 0.08 -0.03 0.38 -0.75 4.34 4.02 2dwoA1 ARG 225 HB2 0.08 0.02 0.00 -0.04 1.90 1.96 2dwoA1 ARG 225 HB3 0.07 -0.00 0.06 -0.04 1.80 1.89 2dwoA1 ARG 225 HG2 0.08 -0.01 -0.45 -0.04 1.67 1.25 2dwoA1 ARG 225 HG3 0.11 -0.03 -0.28 -0.04 1.67 1.43 2dwoA1 ARG 225 HD2 0.07 -0.02 -0.43 -0.04 3.22 2.79 2dwoA1 ARG 225 HD3 0.07 -0.04 -0.11 -0.04 3.22 3.10 2dwoA1 VAL 226 H 0.10 0.06 -0.03 -0.55 8.24 7.81 2dwoA1 VAL 226 HA 0.14 0.03 0.42 -0.75 4.13 3.96 2dwoA1 VAL 226 HB 0.06 0.02 0.01 -0.04 2.12 2.17 2dwoA1 VAL 226 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2dwoA1 VAL 226 HG23 0.11 0.01 -0.12 -0.04 0.95 0.91 2dwoA1 GLN 227 H 0.05 0.03 0.19 -0.55 8.47 8.19 2dwoA1 GLN 227 HA 0.05 0.25 0.76 -0.75 4.36 4.66 2dwoA1 GLN 227 HB2 0.04 -0.10 0.09 -0.04 2.15 2.14 2dwoA1 GLN 227 HB3 0.05 0.03 0.03 -0.04 2.02 2.08 2dwoA1 GLN 227 HG2 0.08 0.05 0.00 -0.04 2.40 2.50 2dwoA1 GLN 227 HG3 0.13 0.07 0.11 -0.04 2.39 2.65 2dwoA1 GLN 227 HE21 0.07 -0.02 0.05 -0.04 6.97 7.04 2dwoA1 GLN 227 HE22 0.06 0.00 0.02 -0.04 7.69 7.73 2dwoA1 ASP 228 H -0.03 -0.03 0.06 -0.55 8.40 7.86 2dwoA1 ASP 228 HA 0.04 0.29 0.70 -0.75 4.63 4.92 2dwoA1 ASP 228 HB2 0.04 -0.12 0.18 -0.04 2.71 2.77 2dwoA1 ASP 228 HB3 0.02 0.21 -0.12 -0.04 2.70 2.76 2dwoA1 HIS 229 H 0.20 0.25 0.13 -0.55 8.41 8.44 2dwoA1 HIS 229 HA -0.00 0.12 0.42 -0.75 4.63 4.41 2dwoA1 HIS 229 HB2 0.01 0.05 0.04 -0.04 3.26 3.33 2dwoA1 HIS 229 HB3 0.00 0.05 0.11 -0.04 3.20 3.32 2dwoA1 HIS 229 HD2 0.01 0.03 -0.13 -0.04 6.97 6.83 2dwoA1 HIS 229 HE1 -0.00 0.11 0.02 -0.04 7.75 7.83 2dwoA1 ILE 230 H -0.82 0.15 -0.08 -0.55 8.25 6.95 2dwoA1 ILE 230 HA -0.15 0.12 0.29 -0.75 4.18 3.68 2dwoA1 ILE 230 HB -0.50 0.07 0.05 -0.04 1.89 1.46 2dwoA1 ILE 230 HG12 -0.09 0.10 -0.09 -0.04 1.49 1.36 2dwoA1 ILE 230 HG13 -0.09 -0.05 -0.12 -0.04 1.21 0.91 2dwoA1 ILE 230 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 2dwoA1 ILE 230 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.78 2dwoA1 GLN 231 H -0.20 0.05 -0.30 -0.55 8.47 7.48 2dwoA1 GLN 231 HA -0.43 0.09 0.34 -0.75 4.36 3.61 2dwoA1 GLN 231 HB2 -0.18 -0.12 0.08 -0.04 2.15 1.89 2dwoA1 GLN 231 HB3 -0.46 0.04 -0.03 -0.04 2.02 1.53 2dwoA1 GLN 231 HG2 -0.76 0.06 -0.05 -0.04 2.40 1.61 2dwoA1 GLN 231 HG3 -0.23 0.01 -0.05 -0.04 2.39 2.09 2dwoA1 GLN 231 HE21 0.10 0.10 -0.01 -0.04 6.97 7.12 2dwoA1 GLN 231 HE22 -0.00 0.05 -0.10 -0.04 7.69 7.60 2dwoA1 SER 232 H -0.07 0.38 -0.34 -0.55 8.46 7.88 2dwoA1 SER 232 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2dwoA1 SER 232 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2dwoA1 SER 232 HB3 0.03 0.21 0.21 -0.04 3.93 4.34 2dwoA1 ARG 233 H 0.03 0.53 -0.11 -0.55 8.46 8.36 2dwoA1 ARG 233 HA 0.21 0.03 0.41 -0.75 4.34 4.24 2dwoA1 ARG 233 HB2 0.10 0.09 0.08 -0.04 1.90 2.14 2dwoA1 ARG 233 HB3 0.24 -0.00 -0.02 -0.04 1.80 1.98 2dwoA1 ARG 233 HG2 0.12 0.10 -0.02 -0.04 1.67 1.83 2dwoA1 ARG 233 HG3 0.15 -0.01 -0.07 -0.04 1.67 1.70 2dwoA1 ARG 233 HD2 0.16 -0.03 -0.06 -0.04 3.22 3.25 2dwoA1 ARG 233 HD3 0.13 -0.01 -0.05 -0.04 3.22 3.24 2dwoA1 ILE 234 H 0.00 0.45 -0.25 -0.55 8.25 7.90 2dwoA1 ILE 234 HA 0.13 0.04 0.33 -0.75 4.18 3.92 2dwoA1 ILE 234 HB -0.17 0.06 0.13 -0.04 1.89 1.87 2dwoA1 ILE 234 HG12 0.07 -0.02 -0.06 -0.04 1.49 1.44 2dwoA1 ILE 234 HG13 0.02 0.09 -0.03 -0.04 1.21 1.25 2dwoA1 ILE 234 HG23 0.15 -0.02 -0.22 -0.04 0.93 0.80 2dwoA1 ILE 234 HD13 -0.07 -0.04 -0.20 -0.04 0.88 0.53 2dwoA1 VAL 235 H 0.02 0.59 -0.15 -0.55 8.24 8.15 2dwoA1 VAL 235 HA 0.13 -0.02 0.30 -0.75 4.13 3.79 2dwoA1 VAL 235 HB 0.07 0.11 0.11 -0.04 2.12 2.36 2dwoA1 VAL 235 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.78 2dwoA1 VAL 235 HG23 0.15 0.03 -0.05 -0.04 0.95 1.03 2dwoA1 TYR 236 H 0.19 0.49 -0.22 -0.55 8.29 8.20 2dwoA1 TYR 236 HA -0.03 0.00 0.32 -0.75 4.56 4.10 2dwoA1 TYR 236 HB2 0.03 0.01 0.08 -0.04 3.06 3.14 2dwoA1 TYR 236 HB3 0.06 0.10 0.13 -0.04 2.98 3.23 2dwoA1 TYR 236 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 2dwoA1 TYR 236 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 2dwoA1 TYR 237 H 0.15 0.55 -0.22 -0.55 8.29 8.22 2dwoA1 TYR 237 HA -0.38 0.02 0.30 -0.75 4.56 3.75 2dwoA1 TYR 237 HB2 -0.37 0.03 0.07 -0.04 3.06 2.75 2dwoA1 TYR 237 HB3 -0.14 0.06 0.14 -0.04 2.98 3.00 2dwoA1 TYR 237 HD2 -0.49 -0.02 -0.10 -0.04 7.15 6.50 2dwoA1 TYR 237 HE2 -0.17 -0.03 -0.19 -0.04 6.85 6.42 2dwoA1 LEU 238 H 0.10 0.63 -0.07 -0.55 8.37 8.48 2dwoA1 LEU 238 HA -0.05 -0.02 0.33 -0.75 4.35 3.86 2dwoA1 LEU 238 HB2 0.09 0.08 0.04 -0.04 1.64 1.81 2dwoA1 LEU 238 HB3 0.17 -0.10 -0.02 -0.04 1.64 1.65 2dwoA1 LEU 238 HG 0.21 0.28 0.06 -0.04 1.64 2.15 2dwoA1 LEU 238 HD13 0.26 -0.05 -0.14 -0.04 0.93 0.95 2dwoA1 LEU 238 HD23 0.20 -0.03 -0.05 -0.04 0.89 0.97 2dwoA1 MET 239 H -0.17 0.46 -0.42 -0.55 8.47 7.79 2dwoA1 MET 239 HA -0.59 0.04 0.53 -0.75 4.52 3.75 2dwoA1 MET 239 HB2 -0.23 0.10 0.04 -0.04 2.15 2.01 2dwoA1 MET 239 HB3 -0.52 -0.06 0.08 -0.04 2.03 1.49 2dwoA1 MET 239 HG2 -1.79 -0.09 -0.09 -0.04 2.63 0.62 2dwoA1 MET 239 HG3 -0.40 0.21 -0.02 -0.04 2.56 2.31 2dwoA1 MET 239 HE3 -0.23 -0.00 -0.05 -0.04 2.10 1.77 2dwoA1 ASN 240 H -0.23 0.43 -0.34 -0.55 8.53 7.84 2dwoA1 ASN 240 HA -0.03 0.20 1.01 -0.75 4.76 5.19 2dwoA1 ASN 240 HB2 -0.34 0.06 0.04 -0.04 2.88 2.60 2dwoA1 ASN 240 HB3 -0.14 -0.03 0.08 -0.04 2.79 2.66 2dwoA1 ASN 240 HD21 -0.01 -0.16 -0.10 -0.04 7.03 6.72 2dwoA1 ASN 240 HD22 -0.48 0.53 -0.03 -0.04 7.74 7.71 2dwoA1 ILE 241 H -0.16 0.15 -0.06 -0.55 8.25 7.63 2dwoA1 ILE 241 HA -0.13 0.22 0.68 -0.75 4.18 4.20 2dwoA1 ILE 241 HB -0.13 0.01 0.03 -0.04 1.89 1.75 2dwoA1 ILE 241 HG12 -0.16 0.11 0.07 -0.04 1.49 1.47 2dwoA1 ILE 241 HG13 0.01 -0.02 -0.24 -0.04 1.21 0.91 2dwoA1 ILE 241 HG23 -0.67 0.03 -0.08 -0.04 0.93 0.16 2dwoA1 ILE 241 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.66 2dwoA1 HIS 242 H -0.33 0.37 0.20 -0.55 8.41 8.10 2dwoA1 HIS 242 HA 0.03 0.13 0.65 -0.75 4.63 4.68 2dwoA1 HIS 242 HB2 0.01 -0.19 0.13 -0.04 3.26 3.18 2dwoA1 HIS 242 HB3 0.03 0.16 -0.22 -0.04 3.20 3.11 2dwoA1 HIS 242 HD2 0.02 0.10 0.00 -0.04 6.97 7.05 2dwoA1 HIS 242 HE1 0.00 0.03 -0.09 -0.04 7.75 7.64 2dwoA1 VAL 243 H 0.13 0.11 0.11 -0.55 8.24 8.05 2dwoA1 VAL 243 HA -0.04 0.33 0.98 -0.75 4.13 4.65 2dwoA1 VAL 243 HB -0.12 -0.02 0.11 -0.04 2.12 2.05 2dwoA1 VAL 243 HG13 -0.23 -0.01 -0.21 -0.04 0.97 0.48 2dwoA1 VAL 243 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.79 2dwoA1 GLN 244 H 0.58 0.07 -0.04 -0.55 8.47 8.53 2dwoA1 GLN 244 HA 0.05 0.00 0.46 -0.75 4.36 4.12 2dwoA1 GLN 244 HB2 -0.02 0.03 0.09 -0.04 2.15 2.20 2dwoA1 GLN 244 HB3 0.00 0.12 -0.05 -0.04 2.02 2.05 2dwoA1 GLN 244 HG2 -0.07 0.01 0.03 -0.04 2.40 2.32 2dwoA1 GLN 244 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.39 2dwoA1 GLN 244 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 2dwoA1 GLN 244 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2dwoA1 PRO 245 HA 0.01 0.15 0.61 -0.51 4.44 4.71 2dwoA1 PRO 245 HB2 -0.01 0.02 0.05 -0.04 2.28 2.29 2dwoA1 PRO 245 HB3 -0.02 0.02 0.14 -0.04 2.02 2.13 2dwoA1 PRO 245 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 2dwoA1 PRO 245 HG3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2dwoA1 PRO 245 HD2 0.00 0.00 0.25 -0.04 3.68 3.89 2dwoA1 PRO 245 HD3 -0.00 0.13 0.23 -0.04 3.65 3.96 2dwoA1 ARG 246 H -0.01 0.39 0.31 -0.55 8.46 8.60 2dwoA1 ARG 246 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 2dwoA1 ARG 246 HB2 -0.00 -0.03 -0.33 -0.04 1.90 1.49 2dwoA1 ARG 246 HB3 0.03 0.03 -0.04 -0.04 1.80 1.78 2dwoA1 ARG 246 HG2 0.17 0.13 -0.11 -0.04 1.67 1.82 2dwoA1 ARG 246 HG3 0.09 0.04 -0.29 -0.04 1.67 1.47 2dwoA1 ARG 246 HD2 -0.04 -0.14 -0.38 -0.04 3.22 2.62 2dwoA1 ARG 246 HD3 -0.03 0.16 -0.28 -0.04 3.22 3.03 2dwoA1 THR 247 H -0.05 0.16 0.14 -0.55 8.28 7.99 2dwoA1 THR 247 HA -0.20 0.33 1.10 -0.75 4.39 4.87 2dwoA1 THR 247 HB -0.14 -0.07 0.03 -0.04 4.32 4.10 2dwoA1 THR 247 HG23 -0.64 0.01 -0.16 -0.04 1.22 0.39 2dwoA1 ILE 248 H -0.34 0.67 0.37 -0.55 8.25 8.40 2dwoA1 ILE 248 HA -0.19 0.23 1.18 -0.75 4.18 4.65 2dwoA1 ILE 248 HB -0.45 -0.04 0.15 -0.04 1.89 1.50 2dwoA1 ILE 248 HG12 -0.20 0.06 -0.06 -0.04 1.49 1.26 2dwoA1 ILE 248 HG13 -0.20 -0.03 -0.25 -0.04 1.21 0.69 2dwoA1 ILE 248 HG23 -0.35 -0.02 -0.18 -0.04 0.93 0.33 2dwoA1 ILE 248 HD13 -0.28 0.01 -0.12 -0.04 0.88 0.45 2dwoA1 TYR 249 H 0.07 0.76 0.47 -0.55 8.29 9.03 2dwoA1 TYR 249 HA -0.04 0.35 1.14 -0.75 4.56 5.25 2dwoA1 TYR 249 HB2 -0.01 -0.08 0.15 -0.04 3.06 3.08 2dwoA1 TYR 249 HB3 0.05 -0.03 -0.04 -0.04 2.98 2.92 2dwoA1 TYR 249 HD2 0.08 0.06 -0.14 -0.04 7.15 7.11 2dwoA1 TYR 249 HE2 0.06 0.00 -0.12 -0.04 6.85 6.76 2dwoA1 LEU 250 H 0.05 0.56 0.36 -0.55 8.37 8.80 2dwoA1 LEU 250 HA 0.05 0.25 1.06 -0.75 4.35 4.95 2dwoA1 LEU 250 HB2 0.03 -0.04 0.09 -0.04 1.64 1.67 2dwoA1 LEU 250 HB3 0.05 -0.05 0.05 -0.04 1.64 1.65 2dwoA1 LEU 250 HG -0.09 0.07 -0.21 -0.04 1.64 1.37 2dwoA1 LEU 250 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.84 2dwoA1 LEU 250 HD23 -0.00 0.04 -0.18 -0.04 0.89 0.70 2dwoA1 CYS 251 H 0.06 0.63 0.38 -0.55 8.50 9.02 2dwoA1 CYS 251 HA 0.02 0.19 0.56 -0.75 4.58 4.60 2dwoA1 CYS 251 HB2 0.12 -0.03 -0.01 -0.04 2.97 3.01 2dwoA1 CYS 251 HB3 0.10 0.03 -0.23 -0.04 2.97 2.82 2dwoA1 ARG 252 H -0.08 0.17 0.08 -0.55 8.46 8.08 2dwoA1 ARG 252 HA -0.11 0.09 0.57 -0.75 4.34 4.14 2dwoA1 ARG 252 HB2 -0.28 -0.03 0.02 -0.04 1.90 1.56 2dwoA1 ARG 252 HB3 -0.58 -0.06 0.11 -0.04 1.80 1.22 2dwoA1 ARG 252 HG2 -0.06 -0.19 -0.39 -0.04 1.67 0.99 2dwoA1 ARG 252 HG3 -0.06 0.04 -0.27 -0.04 1.67 1.34 2dwoA1 ARG 252 HD2 -0.01 0.15 -0.11 -0.04 3.22 3.21 2dwoA1 ARG 252 HD3 -0.11 0.08 -0.31 -0.04 3.22 2.84 2dwoA1 HIS 253 H -0.38 0.32 0.20 -0.55 8.41 8.01 2dwoA1 HIS 253 HA 0.06 0.08 0.39 -0.75 4.63 4.40 2dwoA1 HIS 253 HB2 0.00 0.04 -0.24 -0.04 3.26 3.02 2dwoA1 HIS 253 HB3 -0.14 -0.05 -0.11 -0.04 3.20 2.86 2dwoA1 HIS 253 HD2 -0.56 0.18 0.17 -0.04 6.97 6.71 2dwoA1 HIS 253 HE1 0.04 -0.12 -0.02 -0.04 7.75 7.61 2dwoA1 GLY 254 H 0.28 0.12 0.11 -0.55 8.43 8.40 2dwoA1 GLY 254 HA2 0.22 0.05 0.47 -0.51 4.01 4.23 2dwoA1 GLY 254 HA3 0.36 0.13 0.40 -0.51 4.01 4.38 2dwoA1 GLU 255 H 0.77 0.12 0.16 -0.55 8.60 9.11 2dwoA1 GLU 255 HA 0.14 0.07 0.40 -0.75 4.29 4.15 2dwoA1 GLU 255 HB2 -0.07 0.12 0.16 -0.04 2.09 2.26 2dwoA1 GLU 255 HB3 0.21 -0.17 0.12 -0.04 1.99 2.11 2dwoA1 GLU 255 HG2 0.09 0.04 -0.17 -0.04 2.34 2.26 2dwoA1 GLU 255 HG3 0.03 0.02 0.08 -0.04 2.34 2.44 2dwoA1 ASN 256 H 0.16 0.11 0.22 -0.55 8.53 8.48 2dwoA1 ASN 256 HA 0.09 0.14 1.12 -0.75 4.76 5.36 2dwoA1 ASN 256 HB2 0.00 0.07 -0.08 -0.04 2.88 2.83 2dwoA1 ASN 256 HB3 -0.00 0.13 -0.20 -0.04 2.79 2.67 2dwoA1 ASN 256 HD21 -0.19 0.06 -0.01 -0.04 7.03 6.84 2dwoA1 ASN 256 HD22 -0.50 0.06 -0.06 -0.04 7.74 7.20 2dwoA1 GLU 257 H 0.06 0.58 0.16 -0.55 8.60 8.85 2dwoA1 GLU 257 HA 0.08 0.05 0.38 -0.75 4.29 4.05 2dwoA1 GLU 257 HB2 0.13 -0.02 0.06 -0.04 2.09 2.22 2dwoA1 GLU 257 HB3 0.08 0.07 0.07 -0.04 1.99 2.18 2dwoA1 GLU 257 HG2 0.05 0.11 0.05 -0.04 2.34 2.52 2dwoA1 GLU 257 HG3 0.05 -0.06 0.06 -0.04 2.34 2.34 2dwoA1 HIS 258 H 0.18 0.07 -0.17 -0.55 8.41 7.94 2dwoA1 HIS 258 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2dwoA1 HIS 258 HB2 0.00 -0.12 0.04 -0.04 3.26 3.14 2dwoA1 HIS 258 HB3 0.01 0.33 -0.11 -0.04 3.20 3.39 2dwoA1 HIS 258 HD2 -0.03 0.19 -0.50 -0.04 6.97 6.58 2dwoA1 HIS 258 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 2dwoA1 ASN 259 H 0.13 0.03 -0.31 -0.55 8.53 7.84 2dwoA1 ASN 259 HA 0.11 0.14 0.42 -0.75 4.76 4.68 2dwoA1 ASN 259 HB2 0.09 0.10 0.20 -0.04 2.88 3.24 2dwoA1 ASN 259 HB3 0.07 0.02 0.03 -0.04 2.79 2.88 2dwoA1 ASN 259 HD21 0.25 0.01 0.02 -0.04 7.03 7.27 2dwoA1 ASN 259 HD22 0.15 0.12 -0.00 -0.04 7.74 7.97 2dwoA1 LEU 260 H 0.07 0.32 -0.11 -0.55 8.37 8.10 2dwoA1 LEU 260 HA 0.04 0.00 0.38 -0.75 4.35 4.02 2dwoA1 LEU 260 HB2 0.05 0.17 0.16 -0.04 1.64 1.98 2dwoA1 LEU 260 HB3 0.04 0.03 0.04 -0.04 1.64 1.70 2dwoA1 LEU 260 HG 0.06 0.00 0.01 -0.04 1.64 1.68 2dwoA1 LEU 260 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 2dwoA1 LEU 260 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2dwoA1 GLN 261 H 0.03 0.26 -0.31 -0.55 8.47 7.91 2dwoA1 GLN 261 HA 0.01 0.12 0.62 -0.75 4.36 4.35 2dwoA1 GLN 261 HB2 -0.09 -0.02 0.08 -0.04 2.15 2.09 2dwoA1 GLN 261 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 2dwoA1 GLN 261 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 2dwoA1 GLN 261 HG3 -0.00 0.04 0.02 -0.04 2.39 2.40 2dwoA1 GLN 261 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2dwoA1 GLN 261 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2dwoA1 GLY 262 H 0.04 0.43 -0.41 -0.55 8.43 7.94 2dwoA1 GLY 262 HA2 0.09 0.02 0.34 -0.51 4.01 3.96 2dwoA1 GLY 262 HA3 0.07 -0.01 0.49 -0.51 4.01 4.05 2dwoA1 ARG 263 H -0.02 0.52 -0.07 -0.55 8.46 8.34 2dwoA1 ARG 263 HA -0.09 0.20 0.65 -0.75 4.34 4.34 2dwoA1 ARG 263 HB2 -0.44 -0.16 -0.02 -0.04 1.90 1.24 2dwoA1 ARG 263 HB3 -0.28 0.05 -0.28 -0.04 1.80 1.25 2dwoA1 ARG 263 HG2 -0.13 -0.02 -0.29 -0.04 1.67 1.18 2dwoA1 ARG 263 HG3 -0.14 0.04 -0.31 -0.04 1.67 1.22 2dwoA1 ARG 263 HD2 -0.43 -0.14 -0.04 -0.04 3.22 2.57 2dwoA1 ARG 263 HD3 -0.30 0.22 0.01 -0.04 3.22 3.11 2dwoA1 ILE 264 H -0.14 0.77 0.17 -0.55 8.25 8.50 2dwoA1 ILE 264 HA -0.00 0.12 0.77 -0.75 4.18 4.32 2dwoA1 ILE 264 HB -0.14 -0.08 0.06 -0.04 1.89 1.69 2dwoA1 ILE 264 HG12 -0.23 0.32 0.11 -0.04 1.49 1.66 2dwoA1 ILE 264 HG13 -0.18 -0.20 -0.20 -0.04 1.21 0.59 2dwoA1 ILE 264 HG23 -0.54 0.03 -0.05 -0.04 0.93 0.33 2dwoA1 ILE 264 HD13 -0.31 0.01 -0.11 -0.04 0.88 0.43 2dwoA1 GLY 265 H -0.01 0.09 0.16 -0.55 8.43 8.12 2dwoA1 GLY 265 HA2 -0.07 0.07 0.37 -0.51 4.01 3.88 2dwoA1 GLY 265 HA3 -0.07 -0.04 0.53 -0.51 4.01 3.91 2dwoA1 GLY 266 H -0.06 0.08 0.19 -0.55 8.43 8.09 2dwoA1 GLY 266 HA2 -0.07 0.08 0.34 -0.51 4.01 3.85 2dwoA1 GLY 266 HA3 -0.25 0.08 0.43 -0.51 4.01 3.77 2dwoA1 ASP 267 H -0.23 0.17 0.04 -0.55 8.40 7.84 2dwoA1 ASP 267 HA -0.11 0.12 0.77 -0.75 4.63 4.65 2dwoA1 ASP 267 HB2 -0.07 0.07 -0.13 -0.04 2.71 2.54 2dwoA1 ASP 267 HB3 -0.06 0.05 0.14 -0.04 2.70 2.79 2dwoA1 SER 268 H -0.33 0.15 -0.01 -0.55 8.46 7.72 2dwoA1 SER 268 HA -0.10 0.18 0.62 -0.75 4.49 4.44 2dwoA1 SER 268 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 2dwoA1 SER 268 HB3 -0.32 0.09 0.10 -0.04 3.93 3.75 2dwoA1 GLY 269 H -0.01 0.14 0.18 -0.55 8.43 8.18 2dwoA1 GLY 269 HA2 -0.01 0.11 0.58 -0.51 4.01 4.19 2dwoA1 GLY 269 HA3 0.01 0.13 0.33 -0.51 4.01 3.97 2dwoA1 LEU 270 H 0.03 0.15 0.11 -0.55 8.37 8.12 2dwoA1 LEU 270 HA 0.08 0.12 0.51 -0.75 4.35 4.30 2dwoA1 LEU 270 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 2dwoA1 LEU 270 HB3 0.08 0.00 -0.08 -0.04 1.64 1.61 2dwoA1 LEU 270 HG 0.05 -0.07 0.05 -0.04 1.64 1.64 2dwoA1 LEU 270 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 2dwoA1 LEU 270 HD23 0.15 -0.05 -0.12 -0.04 0.89 0.83 2dwoA1 SER 271 H 0.10 0.51 0.29 -0.55 8.46 8.81 2dwoA1 SER 271 HA 0.06 0.17 0.50 -0.75 4.49 4.46 2dwoA1 SER 271 HB2 0.07 0.02 0.11 -0.04 3.95 4.10 2dwoA1 SER 271 HB3 0.08 0.03 -0.15 -0.04 3.93 3.84 2dwoA1 SER 272 H 0.05 0.19 0.14 -0.55 8.46 8.29 2dwoA1 SER 272 HA 0.04 0.16 0.39 -0.75 4.49 4.33 2dwoA1 SER 272 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 2dwoA1 SER 272 HB3 0.03 0.06 0.12 -0.04 3.93 4.10 2dwoA1 ARG 273 H 0.08 0.04 -0.15 -0.55 8.46 7.88 2dwoA1 ARG 273 HA 0.08 0.17 0.51 -0.75 4.34 4.34 2dwoA1 ARG 273 HB2 0.17 -0.14 0.07 -0.04 1.90 1.96 2dwoA1 ARG 273 HB3 0.22 0.29 0.03 -0.04 1.80 2.30 2dwoA1 ARG 273 HG2 0.09 0.07 -0.02 -0.04 1.67 1.77 2dwoA1 ARG 273 HG3 0.07 -0.09 -0.00 -0.04 1.67 1.61 2dwoA1 ARG 273 HD2 0.07 -0.05 -0.02 -0.04 3.22 3.17 2dwoA1 ARG 273 HD3 0.10 -0.04 -0.03 -0.04 3.22 3.21 2dwoA1 GLY 274 H 0.15 0.02 -0.19 -0.55 8.43 7.86 2dwoA1 GLY 274 HA2 0.24 -0.13 0.47 -0.51 4.01 4.09 2dwoA1 GLY 274 HA3 0.19 0.28 0.24 -0.51 4.01 4.20 2dwoA1 LYS 275 H 0.07 0.47 -0.42 -0.55 8.42 7.99 2dwoA1 LYS 275 HA 0.02 0.03 0.39 -0.75 4.32 4.01 2dwoA1 LYS 275 HB2 0.03 0.13 0.07 -0.04 1.87 2.06 2dwoA1 LYS 275 HB3 0.01 0.01 0.00 -0.04 1.79 1.78 2dwoA1 LYS 275 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.34 2dwoA1 LYS 275 HG3 0.04 0.19 -0.12 -0.04 1.46 1.53 2dwoA1 LYS 275 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2dwoA1 LYS 275 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 2dwoA1 LYS 275 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 2dwoA1 LYS 275 HE3 0.03 0.16 -0.11 -0.04 2.99 3.03 2dwoA1 LYS 276 H 0.02 0.31 -0.21 -0.55 8.42 7.98 2dwoA1 LYS 276 HA -0.03 0.05 0.49 -0.75 4.32 4.08 2dwoA1 LYS 276 HB2 0.01 0.09 0.22 -0.04 1.87 2.15 2dwoA1 LYS 276 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2dwoA1 LYS 276 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2dwoA1 LYS 276 HG3 0.02 0.22 0.13 -0.04 1.46 1.79 2dwoA1 LYS 276 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 2dwoA1 LYS 276 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2dwoA1 LYS 276 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2dwoA1 LYS 276 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2dwoA1 PHE 277 H -0.02 0.52 -0.10 -0.55 8.34 8.18 2dwoA1 PHE 277 HA -0.27 0.09 0.41 -0.75 4.62 4.09 2dwoA1 PHE 277 HB2 -1.30 -0.01 0.11 -0.04 3.15 1.90 2dwoA1 PHE 277 HB3 -0.45 0.09 0.26 -0.04 3.06 2.92 2dwoA1 PHE 277 HD2 -0.17 -0.01 0.01 -0.04 7.28 7.06 2dwoA1 PHE 277 HE2 -0.07 0.13 -0.17 -0.04 7.38 7.23 2dwoA1 PHE 277 HZ -0.05 0.07 -0.20 -0.04 7.32 7.10 2dwoA1 ALA 278 H -0.08 0.42 -0.17 -0.55 8.40 8.03 2dwoA1 ALA 278 HA -0.43 0.01 0.40 -0.75 4.34 3.57 2dwoA1 ALA 278 HB3 -0.07 0.05 0.15 -0.04 1.41 1.49 2dwoA1 SER 279 H -0.12 0.42 -0.15 -0.55 8.46 8.06 2dwoA1 SER 279 HA -0.10 0.10 0.47 -0.75 4.49 4.20 2dwoA1 SER 279 HB2 -0.07 0.11 0.18 -0.04 3.95 4.13 2dwoA1 SER 279 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 2dwoA1 ALA 280 H -0.18 0.54 -0.12 -0.55 8.40 8.10 2dwoA1 ALA 280 HA -0.09 -0.00 0.45 -0.75 4.34 3.94 2dwoA1 ALA 280 HB3 -0.12 0.02 0.13 -0.04 1.41 1.39 2dwoA1 LEU 281 H -0.49 0.63 -0.18 -0.55 8.37 7.78 2dwoA1 LEU 281 HA -0.22 -0.02 0.35 -0.75 4.35 3.71 2dwoA1 LEU 281 HB2 -1.08 -0.05 0.02 -0.04 1.64 0.49 2dwoA1 LEU 281 HB3 -0.46 0.18 0.10 -0.04 1.64 1.42 2dwoA1 LEU 281 HG -0.14 0.02 -0.26 -0.04 1.64 1.22 2dwoA1 LEU 281 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2dwoA1 LEU 281 HD23 -0.15 -0.00 -0.16 -0.04 0.89 0.54 2dwoA1 SER 282 H -0.17 0.46 -0.28 -0.55 8.46 7.92 2dwoA1 SER 282 HA -0.08 0.00 0.34 -0.75 4.49 4.00 2dwoA1 SER 282 HB2 -0.08 0.07 -0.07 -0.04 3.95 3.83 2dwoA1 SER 282 HB3 -0.08 0.12 0.17 -0.04 3.93 4.10 2dwoA1 LYS 283 H -0.07 0.41 -0.22 -0.55 8.42 7.99 2dwoA1 LYS 283 HA -0.04 0.02 0.44 -0.75 4.32 3.98 2dwoA1 LYS 283 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 2dwoA1 LYS 283 HB3 -0.02 0.12 0.17 -0.04 1.79 2.01 2dwoA1 LYS 283 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.27 2dwoA1 LYS 283 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2dwoA1 LYS 283 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 2dwoA1 LYS 283 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2dwoA1 LYS 283 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2dwoA1 LYS 283 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2dwoA1 PHE 284 H 0.08 0.66 -0.08 -0.55 8.34 8.44 2dwoA1 PHE 284 HA -0.07 -0.01 0.35 -0.75 4.62 4.13 2dwoA1 PHE 284 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.07 2dwoA1 PHE 284 HB3 -0.12 0.11 0.13 -0.04 3.06 3.14 2dwoA1 PHE 284 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.03 2dwoA1 PHE 284 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.12 2dwoA1 PHE 284 HZ 0.18 -0.00 -0.12 -0.04 7.32 7.34 2dwoA1 VAL 285 H -0.01 0.63 -0.19 -0.55 8.24 8.12 2dwoA1 VAL 285 HA -0.38 -0.01 0.32 -0.75 4.13 3.30 2dwoA1 VAL 285 HB -0.10 0.13 0.10 -0.04 2.12 2.21 2dwoA1 VAL 285 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.59 2dwoA1 VAL 285 HG23 -0.08 0.04 -0.04 -0.04 0.95 0.83 2dwoA1 GLU 286 H -0.11 0.53 -0.19 -0.55 8.60 8.29 2dwoA1 GLU 286 HA -0.09 -0.00 0.40 -0.75 4.29 3.84 2dwoA1 GLU 286 HB2 -0.07 0.15 0.18 -0.04 2.09 2.32 2dwoA1 GLU 286 HB3 -0.08 0.15 0.21 -0.04 1.99 2.23 2dwoA1 GLU 286 HG2 -0.06 -0.04 -0.10 -0.04 2.34 2.10 2dwoA1 GLU 286 HG3 -0.05 -0.03 0.05 -0.04 2.34 2.27 2dwoA1 GLU 287 H -0.16 0.54 -0.20 -0.55 8.60 8.23 2dwoA1 GLU 287 HA -0.10 0.02 0.42 -0.75 4.29 3.88 2dwoA1 GLU 287 HB2 -0.08 -0.10 0.08 -0.04 2.09 1.95 2dwoA1 GLU 287 HB3 -0.09 0.04 0.08 -0.04 1.99 1.99 2dwoA1 GLU 287 HG2 -0.35 0.38 0.07 -0.04 2.34 2.40 2dwoA1 GLU 287 HG3 -0.19 -0.05 -0.26 -0.04 2.34 1.79 2dwoA1 GLN 288 H -0.34 0.40 -0.42 -0.55 8.47 7.56 2dwoA1 GLN 288 HA -0.21 0.00 0.43 -0.75 4.36 3.83 2dwoA1 GLN 288 HB2 -0.34 0.18 0.07 -0.04 2.15 2.02 2dwoA1 GLN 288 HB3 -0.13 -0.08 -0.03 -0.04 2.02 1.73 2dwoA1 GLN 288 HG2 -1.15 0.26 -0.02 -0.04 2.40 1.45 2dwoA1 GLN 288 HG3 -0.77 -0.09 -0.08 -0.04 2.39 1.41 2dwoA1 GLN 288 HE21 -0.03 -0.06 -0.08 -0.04 6.97 6.76 2dwoA1 GLN 288 HE22 -0.78 0.03 -0.11 -0.04 7.69 6.79 2dwoA1 ASN 289 H -0.13 0.35 -0.41 -0.55 8.53 7.79 2dwoA1 ASN 289 HA -0.07 0.05 0.27 -0.75 4.76 4.26 2dwoA1 ASN 289 HB2 -0.07 0.08 -0.40 -0.04 2.88 2.45 2dwoA1 ASN 289 HB3 -0.05 0.01 0.16 -0.04 2.79 2.87 2dwoA1 ASN 289 HD21 -0.04 -0.09 -0.01 -0.04 7.03 6.86 2dwoA1 ASN 289 HD22 -0.05 0.05 -0.03 -0.04 7.74 7.67 2dwoA1 LEU 290 H -0.07 0.15 -0.11 -0.55 8.37 7.80 2dwoA1 LEU 290 HA -0.02 0.11 0.75 -0.75 4.35 4.43 2dwoA1 LEU 290 HB2 -0.05 -0.02 -0.08 -0.04 1.64 1.45 2dwoA1 LEU 290 HB3 -0.00 0.11 -0.07 -0.04 1.64 1.64 2dwoA1 LEU 290 HG -0.05 -0.01 -0.35 -0.04 1.64 1.19 2dwoA1 LEU 290 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 2dwoA1 LEU 290 HD23 0.05 0.01 -0.07 -0.04 0.89 0.83 2dwoA1 LYS 291 H -0.01 0.13 0.16 -0.55 8.42 8.15 2dwoA1 LYS 291 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2dwoA1 LYS 291 HB2 -0.01 0.01 0.15 -0.04 1.87 1.97 2dwoA1 LYS 291 HB3 -0.01 -0.05 0.21 -0.04 1.79 1.90 2dwoA1 LYS 291 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2dwoA1 LYS 291 HG3 -0.00 0.01 -0.26 -0.04 1.46 1.17 2dwoA1 LYS 291 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2dwoA1 LYS 291 HD3 -0.01 0.05 0.07 -0.04 1.68 1.75 2dwoA1 LYS 291 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dwoA1 LYS 291 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2dwoA1 ASP 292 H -0.01 0.14 0.04 -0.55 8.40 8.03 2dwoA1 ASP 292 HA 0.00 0.21 0.79 -0.75 4.63 4.88 2dwoA1 ASP 292 HB2 0.00 -0.05 0.04 -0.04 2.71 2.66 2dwoA1 ASP 292 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 2dwoA1 LEU 293 H 0.01 0.26 0.07 -0.55 8.37 8.15 2dwoA1 LEU 293 HA -0.01 0.14 0.56 -0.75 4.35 4.28 2dwoA1 LEU 293 HB2 -0.03 0.06 -0.22 -0.04 1.64 1.41 2dwoA1 LEU 293 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.49 2dwoA1 LEU 293 HG -0.04 0.08 -0.49 -0.04 1.64 1.15 2dwoA1 LEU 293 HD13 0.00 -0.01 -0.29 -0.04 0.93 0.59 2dwoA1 LEU 293 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 2dwoA1 ARG 294 H -0.06 0.64 0.26 -0.55 8.46 8.76 2dwoA1 ARG 294 HA 0.08 0.14 0.82 -0.75 4.34 4.62 2dwoA1 ARG 294 HB2 -0.19 0.06 0.17 -0.04 1.90 1.91 2dwoA1 ARG 294 HB3 0.10 -0.02 0.00 -0.04 1.80 1.84 2dwoA1 ARG 294 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 2dwoA1 ARG 294 HG3 0.18 0.00 -0.02 -0.04 1.67 1.80 2dwoA1 ARG 294 HD2 0.23 -0.02 -0.01 -0.04 3.22 3.37 2dwoA1 ARG 294 HD3 0.12 0.10 0.03 -0.04 3.22 3.43 2dwoA1 VAL 295 H 0.19 0.27 0.23 -0.55 8.24 8.38 2dwoA1 VAL 295 HA 0.01 0.28 1.11 -0.75 4.13 4.78 2dwoA1 VAL 295 HB 0.23 0.11 0.15 -0.04 2.12 2.57 2dwoA1 VAL 295 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 2dwoA1 VAL 295 HG23 0.04 0.02 -0.22 -0.04 0.95 0.74 2dwoA1 TRP 296 H 0.19 0.74 0.43 -0.55 7.97 8.78 2dwoA1 TRP 296 HA 0.31 0.23 1.13 -0.75 4.62 5.54 2dwoA1 TRP 296 HB2 -0.01 -0.04 0.11 -0.04 3.23 3.25 2dwoA1 TRP 296 HB3 -0.01 0.01 0.05 -0.04 3.23 3.25 2dwoA1 TRP 296 HD1 0.31 0.17 -0.44 -0.04 7.22 7.21 2dwoA1 TRP 296 HE1 0.29 -0.01 -0.13 -0.04 10.20 10.32 2dwoA1 TRP 296 HE3 -0.50 -0.06 -0.11 -0.04 7.59 6.88 2dwoA1 TRP 296 HZ2 0.26 0.02 -0.14 -0.04 7.44 7.55 2dwoA1 TRP 296 HZ3 -0.34 0.09 -0.08 -0.04 7.13 6.75 2dwoA1 TRP 296 HH2 0.06 0.02 -0.45 -0.04 7.19 6.78 2dwoA1 THR 297 H 0.47 0.65 0.40 -0.55 8.28 9.26 2dwoA1 THR 297 HA 0.19 0.35 0.98 -0.75 4.39 5.15 2dwoA1 THR 297 HB 0.11 -0.18 -0.05 -0.04 4.32 4.16 2dwoA1 THR 297 HG23 0.01 0.00 -0.27 -0.04 1.22 0.92 2dwoA1 SER 298 H 0.19 0.08 0.16 -0.55 8.46 8.35 2dwoA1 SER 298 HA 0.24 0.34 0.70 -0.75 4.49 5.01 2dwoA1 SER 298 HB2 0.20 -0.05 -0.19 -0.04 3.95 3.87 2dwoA1 SER 298 HB3 0.33 0.23 -0.13 -0.04 3.93 4.33 2dwoA1 GLN 299 H 0.12 0.17 0.06 -0.55 8.47 8.28 2dwoA1 GLN 299 HA 0.12 0.26 0.76 -0.75 4.36 4.74 2dwoA1 GLN 299 HB2 0.05 -0.00 0.02 -0.04 2.15 2.19 2dwoA1 GLN 299 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2dwoA1 GLN 299 HG2 0.08 0.07 -0.30 -0.04 2.40 2.20 2dwoA1 GLN 299 HG3 0.10 -0.06 -0.60 -0.04 2.39 1.78 2dwoA1 GLN 299 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2dwoA1 GLN 299 HE22 -0.01 0.09 -0.17 -0.04 7.69 7.57 2dwoA1 LEU 300 H 0.15 -0.01 -0.20 -0.55 8.37 7.76 2dwoA1 LEU 300 HA 0.04 0.20 0.69 -0.75 4.35 4.52 2dwoA1 LEU 300 HB2 0.25 -0.07 0.10 -0.04 1.64 1.88 2dwoA1 LEU 300 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 2dwoA1 LEU 300 HG -0.01 -0.09 0.04 -0.04 1.64 1.54 2dwoA1 LEU 300 HD13 -0.31 0.04 0.09 -0.04 0.93 0.71 2dwoA1 LEU 300 HD23 -0.04 0.06 -0.03 -0.04 0.89 0.84 2dwoA1 LYS 301 H 0.01 0.22 0.13 -0.55 8.42 8.23 2dwoA1 LYS 301 HA 0.03 0.11 0.31 -0.75 4.32 4.01 2dwoA1 LYS 301 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 2dwoA1 LYS 301 HB3 -0.02 0.07 -0.08 -0.04 1.79 1.72 2dwoA1 LYS 301 HG2 0.01 -0.10 -0.18 -0.04 1.46 1.14 2dwoA1 LYS 301 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 2dwoA1 LYS 301 HD2 0.00 0.08 -0.00 -0.04 1.69 1.72 2dwoA1 LYS 301 HD3 -0.01 -0.05 -0.16 -0.04 1.68 1.42 2dwoA1 LYS 301 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 2dwoA1 LYS 301 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 2dwoA1 SER 302 H -0.02 0.16 -0.18 -0.55 8.46 7.88 2dwoA1 SER 302 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 2dwoA1 SER 302 HB2 -0.08 0.09 -0.06 -0.04 3.95 3.85 2dwoA1 SER 302 HB3 -0.12 0.12 0.01 -0.04 3.93 3.90 2dwoA1 THR 303 H 0.03 0.18 -0.18 -0.55 8.28 7.76 2dwoA1 THR 303 HA 0.07 0.05 0.47 -0.75 4.39 4.22 2dwoA1 THR 303 HB 0.05 0.20 0.09 -0.04 4.32 4.62 2dwoA1 THR 303 HG23 -0.14 -0.02 -0.01 -0.04 1.22 1.01 2dwoA1 ILE 304 H 0.03 0.31 -0.26 -0.55 8.25 7.78 2dwoA1 ILE 304 HA -0.17 0.10 0.43 -0.75 4.18 3.78 2dwoA1 ILE 304 HB 0.04 0.04 0.03 -0.04 1.89 1.96 2dwoA1 ILE 304 HG12 0.15 0.03 -0.11 -0.04 1.49 1.52 2dwoA1 ILE 304 HG13 0.09 0.00 -0.17 -0.04 1.21 1.09 2dwoA1 ILE 304 HG23 0.12 0.00 -0.15 -0.04 0.93 0.86 2dwoA1 ILE 304 HD13 0.11 -0.02 -0.25 -0.04 0.88 0.68 2dwoA1 GLN 305 H 0.00 0.64 0.01 -0.55 8.47 8.58 2dwoA1 GLN 305 HA -0.01 0.06 0.43 -0.75 4.36 4.09 2dwoA1 GLN 305 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 2dwoA1 GLN 305 HB3 0.01 -0.01 0.01 -0.04 2.02 2.00 2dwoA1 GLN 305 HG2 0.02 0.04 0.04 -0.04 2.40 2.45 2dwoA1 GLN 305 HG3 0.02 0.13 0.04 -0.04 2.39 2.54 2dwoA1 GLN 305 HE21 0.02 -0.02 0.05 -0.04 6.97 6.98 2dwoA1 GLN 305 HE22 0.02 0.09 0.02 -0.04 7.69 7.78 2dwoA1 THR 306 H 0.00 0.33 -0.35 -0.55 8.28 7.72 2dwoA1 THR 306 HA -0.02 -0.01 0.40 -0.75 4.39 4.00 2dwoA1 THR 306 HB 0.02 0.21 0.17 -0.04 4.32 4.68 2dwoA1 THR 306 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2dwoA1 ALA 307 H -0.15 0.45 -0.12 -0.55 8.40 8.03 2dwoA1 ALA 307 HA -0.14 0.05 0.35 -0.75 4.34 3.85 2dwoA1 ALA 307 HB3 -0.52 0.02 0.00 -0.04 1.41 0.88 2dwoA1 GLU 308 H -0.17 0.43 -0.35 -0.55 8.60 7.97 2dwoA1 GLU 308 HA 0.05 0.02 0.40 -0.75 4.29 4.02 2dwoA1 GLU 308 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 2dwoA1 GLU 308 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2dwoA1 GLU 308 HG2 0.03 0.12 0.00 -0.04 2.34 2.45 2dwoA1 GLU 308 HG3 0.06 -0.10 -0.02 -0.04 2.34 2.25 2dwoA1 ALA 309 H -0.06 0.38 -0.33 -0.55 8.40 7.84 2dwoA1 ALA 309 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 2dwoA1 ALA 309 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 2dwoA1 LEU 310 H -0.05 0.40 -0.54 -0.55 8.37 7.64 2dwoA1 LEU 310 HA -0.05 0.06 0.49 -0.75 4.35 4.10 2dwoA1 LEU 310 HB2 0.00 0.09 0.04 -0.04 1.64 1.74 2dwoA1 LEU 310 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2dwoA1 LEU 310 HG -0.08 0.05 0.02 -0.04 1.64 1.58 2dwoA1 LEU 310 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2dwoA1 LEU 310 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.54 2dwoA1 ARG 311 H 0.03 0.35 -0.19 -0.55 8.46 8.10 2dwoA1 ARG 311 HA 0.05 -0.02 0.28 -0.75 4.34 3.90 2dwoA1 ARG 311 HB2 0.00 0.24 0.10 -0.04 1.90 2.19 2dwoA1 ARG 311 HB3 0.01 -0.10 0.18 -0.04 1.80 1.86 2dwoA1 ARG 311 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 2dwoA1 ARG 311 HG3 -0.00 0.12 -0.40 -0.04 1.67 1.36 2dwoA1 ARG 311 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.09 2dwoA1 ARG 311 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2dwoA1 LEU 312 H 0.10 0.16 -0.15 -0.55 8.37 7.94 2dwoA1 LEU 312 HA 0.05 0.18 0.77 -0.75 4.35 4.59 2dwoA1 LEU 312 HB2 0.07 -0.10 -0.12 -0.04 1.64 1.45 2dwoA1 LEU 312 HB3 0.06 0.11 -0.01 -0.04 1.64 1.77 2dwoA1 LEU 312 HG 0.01 0.20 -0.38 -0.04 1.64 1.42 2dwoA1 LEU 312 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2dwoA1 LEU 312 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2dwoA1 PRO 313 HA 0.01 0.01 0.55 -0.51 4.44 4.49 2dwoA1 PRO 313 HB2 0.04 0.02 0.03 -0.04 2.28 2.33 2dwoA1 PRO 313 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 2dwoA1 PRO 313 HG2 0.06 0.05 0.15 -0.04 2.03 2.25 2dwoA1 PRO 313 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 2dwoA1 PRO 313 HD2 0.05 0.14 0.24 -0.04 3.68 4.07 2dwoA1 PRO 313 HD3 0.04 0.11 0.10 -0.04 3.65 3.85 2dwoA1 TYR 314 H -0.26 0.15 0.25 -0.55 8.29 7.88 2dwoA1 TYR 314 HA 0.19 0.28 0.90 -0.75 4.56 5.17 2dwoA1 TYR 314 HB2 0.18 -0.04 -0.12 -0.04 3.06 3.03 2dwoA1 TYR 314 HB3 0.11 0.09 -0.20 -0.04 2.98 2.93 2dwoA1 TYR 314 HD2 0.09 0.16 -0.25 -0.04 7.15 7.12 2dwoA1 TYR 314 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.73 2dwoA1 GLU 315 H 0.52 0.67 0.41 -0.55 8.60 9.65 2dwoA1 GLU 315 HA 0.07 0.11 0.97 -0.75 4.29 4.69 2dwoA1 GLU 315 HB2 0.23 0.02 -0.09 -0.04 2.09 2.21 2dwoA1 GLU 315 HB3 0.34 -0.00 0.13 -0.04 1.99 2.42 2dwoA1 GLU 315 HG2 -0.43 0.02 -0.16 -0.04 2.34 1.73 2dwoA1 GLU 315 HG3 -0.14 -0.01 0.04 -0.04 2.34 2.19 2dwoA1 GLN 316 H 0.06 0.16 0.13 -0.55 8.47 8.27 2dwoA1 GLN 316 HA 0.30 0.18 0.63 -0.75 4.36 4.72 2dwoA1 GLN 316 HB2 0.05 -0.03 0.05 -0.04 2.15 2.17 2dwoA1 GLN 316 HB3 0.13 -0.02 -0.23 -0.04 2.02 1.86 2dwoA1 GLN 316 HG2 0.30 0.05 -0.13 -0.04 2.40 2.57 2dwoA1 GLN 316 HG3 0.16 0.01 -0.03 -0.04 2.39 2.49 2dwoA1 GLN 316 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 2dwoA1 GLN 316 HE22 0.20 0.03 -0.05 -0.04 7.69 7.83 2dwoA1 TRP 317 H 0.40 0.73 0.26 -0.55 7.97 8.81 2dwoA1 TRP 317 HA -0.06 0.20 0.92 -0.75 4.62 4.93 2dwoA1 TRP 317 HB2 0.01 0.06 0.14 -0.04 3.23 3.40 2dwoA1 TRP 317 HB3 -0.05 -0.12 -0.01 -0.04 3.23 3.01 2dwoA1 TRP 317 HD1 -0.13 0.16 -0.18 -0.04 7.22 7.03 2dwoA1 TRP 317 HE1 -1.93 0.03 -0.10 -0.04 10.20 8.15 2dwoA1 TRP 317 HE3 -0.13 -0.10 -0.06 -0.04 7.59 7.26 2dwoA1 TRP 317 HZ2 -1.48 0.04 -0.08 -0.04 7.44 5.87 2dwoA1 TRP 317 HZ3 -0.13 -0.00 -0.22 -0.04 7.13 6.74 2dwoA1 TRP 317 HH2 -0.31 0.07 -0.07 -0.04 7.19 6.85 2dwoA1 LYS 318 H 0.07 0.29 0.11 -0.55 8.42 8.34 2dwoA1 LYS 318 HA 0.09 -0.04 0.44 -0.75 4.32 4.06 2dwoA1 LYS 318 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2dwoA1 LYS 318 HB3 0.04 0.07 0.06 -0.04 1.79 1.93 2dwoA1 LYS 318 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 2dwoA1 LYS 318 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 2dwoA1 LYS 318 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2dwoA1 LYS 318 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 2dwoA1 LYS 318 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2dwoA1 LYS 318 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 2dwoA1 ALA 319 H 0.23 0.07 -0.22 -0.55 8.40 7.93 2dwoA1 ALA 319 HA 0.10 0.12 0.35 -0.75 4.34 4.15 2dwoA1 ALA 319 HB3 0.22 0.06 0.03 -0.04 1.41 1.67 2dwoA1 LEU 320 H 0.21 0.31 -0.57 -0.55 8.37 7.78 2dwoA1 LEU 320 HA 0.11 0.21 0.65 -0.75 4.35 4.56 2dwoA1 LEU 320 HB2 0.21 0.13 0.00 -0.04 1.64 1.94 2dwoA1 LEU 320 HB3 0.18 -0.11 -0.03 -0.04 1.64 1.63 2dwoA1 LEU 320 HG -0.04 -0.06 -0.19 -0.04 1.64 1.30 2dwoA1 LEU 320 HD13 0.00 0.05 -0.20 -0.04 0.93 0.74 2dwoA1 LEU 320 HD23 0.04 0.01 -0.15 -0.04 0.89 0.76 2dwoA1 ASN 321 H 0.08 0.47 -0.29 -0.55 8.53 8.24 2dwoA1 ASN 321 HA -0.05 -0.20 0.46 -0.75 4.76 4.21 2dwoA1 ASN 321 HB2 -0.01 0.20 0.10 -0.04 2.88 3.13 2dwoA1 ASN 321 HB3 -0.09 0.02 0.00 -0.04 2.79 2.69 2dwoA1 ASN 321 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 2dwoA1 ASN 321 HD22 -0.01 0.08 0.04 -0.04 7.74 7.81 2dwoA1 GLU 322 H -0.66 -0.03 0.16 -0.55 8.60 7.52 2dwoA1 GLU 322 HA -0.11 -0.03 0.32 -0.75 4.29 3.72 2dwoA1 GLU 322 HB2 -0.55 -0.07 0.16 -0.04 2.09 1.59 2dwoA1 GLU 322 HB3 -0.31 0.04 0.09 -0.04 1.99 1.77 2dwoA1 GLU 322 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.34 2dwoA1 GLU 322 HG3 -0.08 0.30 -0.01 -0.04 2.34 2.50 2dwoA1 ILE 323 H -0.10 -0.07 0.12 -0.55 8.25 7.65 2dwoA1 ILE 323 HA -0.11 0.11 0.32 -0.75 4.18 3.75 2dwoA1 ILE 323 HB -0.24 -0.02 0.06 -0.04 1.89 1.65 2dwoA1 ILE 323 HG12 -0.03 0.05 -0.28 -0.04 1.49 1.19 2dwoA1 ILE 323 HG13 -0.13 0.01 -0.09 -0.04 1.21 0.96 2dwoA1 ILE 323 HG23 -0.07 -0.03 -0.06 -0.04 0.93 0.73 2dwoA1 ILE 323 HD13 -0.30 0.01 -0.31 -0.04 0.88 0.23 2dwoA1 ASP 324 H -0.08 0.16 0.14 -0.55 8.40 8.08 2dwoA1 ASP 324 HA -0.12 0.08 0.71 -0.75 4.63 4.55 2dwoA1 ASP 324 HB2 -0.07 0.11 0.11 -0.04 2.71 2.82 2dwoA1 ASP 324 HB3 -0.06 -0.01 0.19 -0.04 2.70 2.79 2dwoA1 ALA 325 H -0.23 0.16 0.11 -0.55 8.40 7.89 2dwoA1 ALA 325 HA -0.76 0.20 0.51 -0.75 4.34 3.54 2dwoA1 ALA 325 HB3 -0.76 0.00 -0.09 -0.04 1.41 0.52 2dwoA1 GLY 326 H -0.13 0.04 -0.58 -0.55 8.43 7.21 2dwoA1 GLY 326 HA2 -0.06 0.17 0.05 -0.51 4.01 3.66 2dwoA1 GLY 326 HA3 -0.05 0.22 -0.06 -0.51 4.01 3.62 2dwoA1 VAL 327 H -0.06 0.48 0.24 -0.55 8.24 8.35 2dwoA1 VAL 327 HA -0.03 0.08 0.53 -0.75 4.13 3.96 2dwoA1 VAL 327 HB 0.05 -0.02 0.16 -0.04 2.12 2.27 2dwoA1 VAL 327 HG13 0.01 0.05 0.03 -0.04 0.97 1.02 2dwoA1 VAL 327 HG23 -0.28 0.01 -0.02 -0.04 0.95 0.62 2dwoA1 CYS 328 H -0.17 0.51 -0.40 -0.55 8.50 7.89 2dwoA1 CYS 328 HA -0.03 0.19 0.75 -0.75 4.58 4.74 2dwoA1 CYS 328 HB2 -0.39 0.14 0.04 -0.04 2.97 2.72 2dwoA1 CYS 328 HB3 -0.08 -0.09 0.07 -0.04 2.97 2.82 2dwoA1 GLU 329 H -0.14 0.33 -0.47 -0.55 8.60 7.78 2dwoA1 GLU 329 HA -0.15 -0.04 0.33 -0.75 4.29 3.67 2dwoA1 GLU 329 HB2 -0.07 0.21 0.04 -0.04 2.09 2.22 2dwoA1 GLU 329 HB3 -0.06 -0.08 -0.01 -0.04 1.99 1.80 2dwoA1 GLU 329 HG2 -0.18 -0.12 -0.11 -0.04 2.34 1.89 2dwoA1 GLU 329 HG3 -0.09 0.09 0.03 -0.04 2.34 2.33 2dwoA1 GLU 330 H -0.02 0.48 0.25 -0.55 8.60 8.77 2dwoA1 GLU 330 HA 0.08 -0.03 0.27 -0.75 4.29 3.86 2dwoA1 GLU 330 HB2 0.01 0.34 0.23 -0.04 2.09 2.62 2dwoA1 GLU 330 HB3 0.03 -0.07 0.11 -0.04 1.99 2.03 2dwoA1 GLU 330 HG2 0.02 -0.17 -0.47 -0.04 2.34 1.68 2dwoA1 GLU 330 HG3 0.03 0.06 -0.14 -0.04 2.34 2.25 2dwoA1 LEU 331 H -0.06 0.42 -0.41 -0.55 8.37 7.76 2dwoA1 LEU 331 HA -0.04 0.10 0.72 -0.75 4.35 4.38 2dwoA1 LEU 331 HB2 -0.03 0.33 0.05 -0.04 1.64 1.95 2dwoA1 LEU 331 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 2dwoA1 LEU 331 HG 0.05 -0.10 -0.04 -0.04 1.64 1.51 2dwoA1 LEU 331 HD13 0.02 0.05 -0.20 -0.04 0.93 0.77 2dwoA1 LEU 331 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.98 2dwoA1 THR 332 H -0.02 0.07 0.22 -0.55 8.28 8.00 2dwoA1 THR 332 HA -0.05 0.48 0.87 -0.75 4.39 4.93 2dwoA1 THR 332 HB 0.06 0.04 0.23 -0.04 4.32 4.61 2dwoA1 THR 332 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.20 2dwoA1 TYR 333 H 0.21 0.34 0.24 -0.55 8.29 8.52 2dwoA1 TYR 333 HA 0.17 0.10 0.41 -0.75 4.56 4.49 2dwoA1 TYR 333 HB2 0.11 0.02 0.13 -0.04 3.06 3.27 2dwoA1 TYR 333 HB3 0.28 0.04 0.04 -0.04 2.98 3.30 2dwoA1 TYR 333 HD2 0.09 0.02 0.06 -0.04 7.15 7.27 2dwoA1 TYR 333 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 2dwoA1 GLU 334 H 0.14 0.12 -0.16 -0.55 8.60 8.15 2dwoA1 GLU 334 HA 0.02 0.13 0.43 -0.75 4.29 4.11 2dwoA1 GLU 334 HB2 0.04 0.07 0.09 -0.04 2.09 2.24 2dwoA1 GLU 334 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2dwoA1 GLU 334 HG2 -0.00 -0.00 -0.34 -0.04 2.34 1.95 2dwoA1 GLU 334 HG3 0.00 0.04 -0.03 -0.04 2.34 2.32 2dwoA1 GLU 335 H 0.04 0.08 -0.21 -0.55 8.60 7.97 2dwoA1 GLU 335 HA 0.01 0.08 0.43 -0.75 4.29 4.06 2dwoA1 GLU 335 HB2 0.03 0.07 0.13 -0.04 2.09 2.29 2dwoA1 GLU 335 HB3 0.03 0.06 0.08 -0.04 1.99 2.11 2dwoA1 GLU 335 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 2dwoA1 GLU 335 HG3 0.01 -0.09 0.10 -0.04 2.34 2.32 2dwoA1 ILE 336 H 0.11 0.31 -0.36 -0.55 8.25 7.76 2dwoA1 ILE 336 HA 0.29 0.06 0.45 -0.75 4.18 4.23 2dwoA1 ILE 336 HB 0.32 0.10 0.14 -0.04 1.89 2.41 2dwoA1 ILE 336 HG12 0.13 -0.01 -0.02 -0.04 1.49 1.56 2dwoA1 ILE 336 HG13 0.06 0.17 -0.07 -0.04 1.21 1.33 2dwoA1 ILE 336 HG23 0.33 -0.00 -0.15 -0.04 0.93 1.07 2dwoA1 ILE 336 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2dwoA1 ARG 337 H 0.05 0.60 -0.07 -0.55 8.46 8.49 2dwoA1 ARG 337 HA -0.20 -0.00 0.27 -0.75 4.34 3.65 2dwoA1 ARG 337 HB2 -1.02 0.02 0.11 -0.04 1.90 0.97 2dwoA1 ARG 337 HB3 -0.26 0.08 0.14 -0.04 1.80 1.72 2dwoA1 ARG 337 HG2 -0.29 0.01 -0.10 -0.04 1.67 1.24 2dwoA1 ARG 337 HG3 -0.88 -0.02 0.02 -0.04 1.67 0.75 2dwoA1 ARG 337 HD2 -0.22 -0.01 -0.03 -0.04 3.22 2.92 2dwoA1 ARG 337 HD3 -0.38 -0.02 -0.02 -0.04 3.22 2.76 2dwoA1 ASP 338 H -0.03 0.37 -0.29 -0.55 8.40 7.90 2dwoA1 ASP 338 HA -0.05 0.09 0.55 -0.75 4.63 4.46 2dwoA1 ASP 338 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 2dwoA1 ASP 338 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.60 2dwoA1 THR 339 H -0.01 0.56 -0.06 -0.55 8.28 8.23 2dwoA1 THR 339 HA -0.16 0.07 0.64 -0.75 4.39 4.19 2dwoA1 THR 339 HB -0.13 0.02 0.14 -0.04 4.32 4.32 2dwoA1 THR 339 HG23 -0.53 -0.02 0.01 -0.04 1.22 0.63 2dwoA1 TYR 340 H 0.14 0.73 -0.03 -0.55 8.29 8.58 2dwoA1 TYR 340 HA 0.05 0.19 0.96 -0.75 4.56 5.00 2dwoA1 TYR 340 HB2 0.12 0.04 0.18 -0.04 3.06 3.36 2dwoA1 TYR 340 HB3 0.10 -0.18 0.19 -0.04 2.98 3.04 2dwoA1 TYR 340 HD2 0.07 -0.02 0.02 -0.04 7.15 7.19 2dwoA1 TYR 340 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 2dwoA1 PRO 341 HA 0.06 0.08 0.45 -0.51 4.44 4.52 2dwoA1 PRO 341 HB2 0.03 -0.03 0.00 -0.04 2.28 2.23 2dwoA1 PRO 341 HB3 -0.01 0.16 0.15 -0.04 2.02 2.28 2dwoA1 PRO 341 HG2 0.03 -0.15 0.06 -0.04 2.03 1.93 2dwoA1 PRO 341 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 2dwoA1 PRO 341 HD2 -0.01 0.24 -0.28 -0.04 3.68 3.59 2dwoA1 PRO 341 HD3 -0.01 0.35 -0.40 -0.04 3.65 3.55 2dwoA1 GLU 342 H 0.09 0.16 -0.20 -0.55 8.60 8.10 2dwoA1 GLU 342 HA 0.07 0.08 0.43 -0.75 4.29 4.11 2dwoA1 GLU 342 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 2dwoA1 GLU 342 HB3 0.10 -0.00 0.06 -0.04 1.99 2.10 2dwoA1 GLU 342 HG2 0.06 0.01 -0.14 -0.04 2.34 2.23 2dwoA1 GLU 342 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 2dwoA1 GLU 343 H 0.18 0.14 -0.15 -0.55 8.60 8.22 2dwoA1 GLU 343 HA 0.15 0.08 0.40 -0.75 4.29 4.16 2dwoA1 GLU 343 HB2 0.20 0.11 0.14 -0.04 2.09 2.50 2dwoA1 GLU 343 HB3 0.14 -0.00 0.01 -0.04 1.99 2.09 2dwoA1 GLU 343 HG2 0.20 -0.06 0.07 -0.04 2.34 2.50 2dwoA1 GLU 343 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 2dwoA1 TYR 344 H 0.22 0.66 -0.16 -0.55 8.29 8.46 2dwoA1 TYR 344 HA -0.08 -0.02 0.30 -0.75 4.56 4.01 2dwoA1 TYR 344 HB2 0.07 0.05 -0.15 -0.04 3.06 2.98 2dwoA1 TYR 344 HB3 0.03 0.17 0.12 -0.04 2.98 3.25 2dwoA1 TYR 344 HD2 0.06 -0.00 -0.19 -0.04 7.15 6.98 2dwoA1 TYR 344 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.85 2dwoA1 ALA 345 H 0.17 0.59 -0.08 -0.55 8.40 8.53 2dwoA1 ALA 345 HA 0.07 -0.00 0.41 -0.75 4.34 4.07 2dwoA1 ALA 345 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2dwoA1 LEU 346 H -0.01 0.62 -0.14 -0.55 8.37 8.29 2dwoA1 LEU 346 HA -0.00 -0.01 0.38 -0.75 4.35 3.97 2dwoA1 LEU 346 HB2 0.06 0.13 0.16 -0.04 1.64 1.94 2dwoA1 LEU 346 HB3 0.16 -0.06 -0.08 -0.04 1.64 1.63 2dwoA1 LEU 346 HG 0.05 0.07 0.04 -0.04 1.64 1.75 2dwoA1 LEU 346 HD13 0.08 0.01 -0.15 -0.04 0.93 0.84 2dwoA1 LEU 346 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.79 2dwoA1 ARG 347 H -0.50 0.64 -0.18 -0.55 8.46 7.86 2dwoA1 ARG 347 HA -0.52 0.02 0.31 -0.75 4.34 3.39 2dwoA1 ARG 347 HB2 -1.82 0.06 0.04 -0.04 1.90 0.13 2dwoA1 ARG 347 HB3 -0.65 0.10 0.05 -0.04 1.80 1.25 2dwoA1 ARG 347 HG2 -0.34 -0.03 -0.12 -0.04 1.67 1.13 2dwoA1 ARG 347 HG3 -0.50 0.02 -0.01 -0.04 1.67 1.14 2dwoA1 ARG 347 HD2 -1.00 -0.00 -0.09 -0.04 3.22 2.09 2dwoA1 ARG 347 HD3 -0.33 -0.03 -0.06 -0.04 3.22 2.76 2dwoA1 GLU 348 H -0.25 0.44 -0.26 -0.55 8.60 7.98 2dwoA1 GLU 348 HA -0.10 0.02 0.46 -0.75 4.29 3.91 2dwoA1 GLU 348 HB2 -0.11 0.16 0.20 -0.04 2.09 2.30 2dwoA1 GLU 348 HB3 -0.04 -0.09 0.02 -0.04 1.99 1.84 2dwoA1 GLU 348 HG2 -0.13 -0.04 0.06 -0.04 2.34 2.19 2dwoA1 GLU 348 HG3 -0.42 0.08 0.02 -0.04 2.34 1.98 2dwoA1 GLN 349 H -0.05 0.38 -0.32 -0.55 8.47 7.93 2dwoA1 GLN 349 HA 0.01 0.08 0.66 -0.75 4.36 4.35 2dwoA1 GLN 349 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 2dwoA1 GLN 349 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2dwoA1 GLN 349 HG2 0.00 0.14 0.21 -0.04 2.40 2.71 2dwoA1 GLN 349 HG3 0.03 -0.00 -0.21 -0.04 2.39 2.16 2dwoA1 GLN 349 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.89 2dwoA1 GLN 349 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 2dwoA1 ASP 350 H 0.00 0.35 -0.32 -0.55 8.40 7.88 2dwoA1 ASP 350 HA 0.11 0.11 0.72 -0.75 4.63 4.82 2dwoA1 ASP 350 HB2 0.08 0.04 -0.25 -0.04 2.71 2.54 2dwoA1 ASP 350 HB3 0.14 -0.05 0.17 -0.04 2.70 2.91 2dwoA1 LYS 351 H 0.05 0.22 -0.04 -0.55 8.42 8.10 2dwoA1 LYS 351 HA -0.05 0.11 0.38 -0.75 4.32 4.02 2dwoA1 LYS 351 HB2 -0.07 0.11 0.14 -0.04 1.87 2.01 2dwoA1 LYS 351 HB3 -0.27 -0.02 0.04 -0.04 1.79 1.49 2dwoA1 LYS 351 HG2 -0.34 -0.07 0.01 -0.04 1.46 1.02 2dwoA1 LYS 351 HG3 -0.16 -0.01 0.07 -0.04 1.46 1.32 2dwoA1 LYS 351 HD2 -0.32 0.01 -0.03 -0.04 1.69 1.30 2dwoA1 LYS 351 HD3 -1.17 0.02 -0.08 -0.04 1.68 0.40 2dwoA1 LYS 351 HE2 -0.17 -0.09 0.04 -0.04 2.99 2.73 2dwoA1 LYS 351 HE3 -0.11 -0.08 0.00 -0.04 2.99 2.76 2dwoA1 TYR 352 H 0.07 0.07 -0.22 -0.55 8.29 7.65 2dwoA1 TYR 352 HA -0.21 0.08 0.64 -0.75 4.56 4.31 2dwoA1 TYR 352 HB2 -0.24 0.22 0.06 -0.04 3.06 3.06 2dwoA1 TYR 352 HB3 -0.33 -0.07 0.03 -0.04 2.98 2.57 2dwoA1 TYR 352 HD2 -1.08 0.03 -0.09 -0.04 7.15 5.97 2dwoA1 TYR 352 HE2 -0.34 0.06 -0.07 -0.04 6.85 6.46 2dwoA1 TYR 353 H 0.17 0.10 -0.07 -0.55 8.29 7.94 2dwoA1 TYR 353 HA -0.12 0.06 0.63 -0.75 4.56 4.37 2dwoA1 TYR 353 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 2dwoA1 TYR 353 HB3 -0.00 -0.03 0.00 -0.04 2.98 2.90 2dwoA1 TYR 353 HD2 0.08 -0.00 0.01 -0.04 7.15 7.19 2dwoA1 TYR 353 HE2 0.09 0.03 -0.02 -0.04 6.85 6.91 2dwoA1 TYR 354 H 0.17 0.54 -0.07 -0.55 8.29 8.38 2dwoA1 TYR 354 HA -0.04 0.04 0.19 -0.75 4.56 3.99 2dwoA1 TYR 354 HB2 -0.06 0.01 -0.05 -0.04 3.06 2.92 2dwoA1 TYR 354 HB3 -0.10 -0.00 0.02 -0.04 2.98 2.86 2dwoA1 TYR 354 HD2 -0.23 -0.06 -0.26 -0.04 7.15 6.57 2dwoA1 TYR 354 HE2 -0.74 -0.09 -0.11 -0.04 6.85 5.86 2dwoA1 ARG 355 H -0.66 0.69 0.25 -0.55 8.46 8.18 2dwoA1 ARG 355 HA -0.27 0.18 0.60 -0.75 4.34 4.10 2dwoA1 ARG 355 HB2 -0.18 -0.06 -0.09 -0.04 1.90 1.53 2dwoA1 ARG 355 HB3 -0.28 0.07 -0.04 -0.04 1.80 1.51 2dwoA1 ARG 355 HG2 -0.17 0.13 -0.37 -0.04 1.67 1.22 2dwoA1 ARG 355 HG3 -0.11 -0.19 -0.26 -0.04 1.67 1.06 2dwoA1 ARG 355 HD2 -0.13 0.15 -0.01 -0.04 3.22 3.19 2dwoA1 ARG 355 HD3 -0.08 0.02 0.03 -0.04 3.22 3.15 2dwoA1 TYR 356 H -0.02 0.40 0.02 -0.55 8.29 8.14 2dwoA1 TYR 356 HA -0.09 0.11 0.43 -0.75 4.56 4.25 2dwoA1 TYR 356 HB2 -0.06 -0.08 0.04 -0.04 3.06 2.92 2dwoA1 TYR 356 HB3 -0.06 0.08 -0.34 -0.04 2.98 2.62 2dwoA1 TYR 356 HD2 0.02 0.09 0.03 -0.04 7.15 7.25 2dwoA1 TYR 356 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 2dwoA1 PRO 357 HA -0.07 0.10 0.45 -0.51 4.44 4.41 2dwoA1 PRO 357 HB2 -0.06 -0.10 0.18 -0.04 2.28 2.26 2dwoA1 PRO 357 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 2dwoA1 PRO 357 HG2 -0.10 0.01 0.10 -0.04 2.03 2.00 2dwoA1 PRO 357 HG3 -0.05 0.15 0.09 -0.04 2.03 2.17 2dwoA1 PRO 357 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 2dwoA1 PRO 357 HD3 0.06 0.20 0.22 -0.04 3.65 4.10 2dwoA1 THR 358 H -0.03 0.25 0.22 -0.55 8.28 8.17 2dwoA1 THR 358 HA -0.00 0.06 0.34 -0.75 4.39 4.03 2dwoA1 THR 358 HB -0.00 -0.01 0.18 -0.04 4.32 4.45 2dwoA1 THR 358 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.98 2dwoA1 GLY 359 H -0.02 0.65 -0.41 -0.55 8.43 8.11 2dwoA1 GLY 359 HA2 -0.03 0.07 0.78 -0.51 4.01 4.32 2dwoA1 GLY 359 HA3 0.01 -0.07 0.06 -0.51 4.01 3.50 2dwoA1 GLU 360 H 0.04 0.61 0.32 -0.55 8.60 9.03 2dwoA1 GLU 360 HA -0.05 0.29 1.11 -0.75 4.29 4.88 2dwoA1 GLU 360 HB2 -0.05 -0.16 0.10 -0.04 2.09 1.94 2dwoA1 GLU 360 HB3 -0.08 0.03 0.17 -0.04 1.99 2.07 2dwoA1 GLU 360 HG2 -0.05 0.10 -0.05 -0.04 2.34 2.29 2dwoA1 GLU 360 HG3 -0.04 -0.04 -0.22 -0.04 2.34 2.00 2dwoA1 SER 361 H -0.10 0.07 0.26 -0.55 8.46 8.13 2dwoA1 SER 361 HA -0.03 0.44 0.89 -0.75 4.49 5.03 2dwoA1 SER 361 HB2 -0.15 0.15 -0.08 -0.04 3.95 3.84 2dwoA1 SER 361 HB3 -0.13 0.12 -0.41 -0.04 3.93 3.48 2dwoA1 TYR 362 H -0.02 0.54 0.26 -0.55 8.29 8.51 2dwoA1 TYR 362 HA -0.16 -0.02 0.52 -0.75 4.56 4.15 2dwoA1 TYR 362 HB2 -0.52 0.18 0.32 -0.04 3.06 3.00 2dwoA1 TYR 362 HB3 -0.26 0.00 0.04 -0.04 2.98 2.72 2dwoA1 TYR 362 HD2 -0.05 0.12 0.06 -0.04 7.15 7.24 2dwoA1 TYR 362 HE2 -0.02 0.04 0.02 -0.04 6.85 6.86 2dwoA1 GLN 363 H -0.60 0.36 -0.03 -0.55 8.47 7.65 2dwoA1 GLN 363 HA -0.43 0.12 0.41 -0.75 4.36 3.70 2dwoA1 GLN 363 HB2 -0.57 0.05 0.06 -0.04 2.15 1.65 2dwoA1 GLN 363 HB3 -0.22 -0.02 0.06 -0.04 2.02 1.80 2dwoA1 GLN 363 HG2 -0.08 -0.02 -0.21 -0.04 2.40 2.04 2dwoA1 GLN 363 HG3 -0.02 0.06 0.03 -0.04 2.39 2.41 2dwoA1 GLN 363 HE21 0.20 -0.01 0.01 -0.04 6.97 7.12 2dwoA1 GLN 363 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 2dwoA1 ASP 364 H -0.18 0.07 -0.27 -0.55 8.40 7.47 2dwoA1 ASP 364 HA -0.10 0.11 0.45 -0.75 4.63 4.34 2dwoA1 ASP 364 HB2 -0.10 0.01 0.15 -0.04 2.71 2.73 2dwoA1 ASP 364 HB3 -0.07 0.02 0.05 -0.04 2.70 2.66 2dwoA1 LEU 365 H -0.16 0.34 -0.25 -0.55 8.37 7.76 2dwoA1 LEU 365 HA -0.07 0.01 0.39 -0.75 4.35 3.93 2dwoA1 LEU 365 HB2 -0.19 0.08 0.26 -0.04 1.64 1.75 2dwoA1 LEU 365 HB3 -0.05 0.04 -0.05 -0.04 1.64 1.53 2dwoA1 LEU 365 HG -0.19 -0.05 -0.01 -0.04 1.64 1.35 2dwoA1 LEU 365 HD13 -0.29 -0.04 -0.18 -0.04 0.93 0.38 2dwoA1 LEU 365 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 2dwoA1 VAL 366 H -0.17 0.57 -0.13 -0.55 8.24 7.95 2dwoA1 VAL 366 HA -0.20 -0.02 0.32 -0.75 4.13 3.48 2dwoA1 VAL 366 HB -0.37 0.13 0.15 -0.04 2.12 1.99 2dwoA1 VAL 366 HG13 -1.68 0.06 -0.12 -0.04 0.97 -0.81 2dwoA1 VAL 366 HG23 -0.25 0.05 0.04 -0.04 0.95 0.74 2dwoA1 GLN 367 H -0.17 0.36 -0.22 -0.55 8.47 7.90 2dwoA1 GLN 367 HA -0.10 0.05 0.42 -0.75 4.36 3.98 2dwoA1 GLN 367 HB2 -0.07 0.06 0.17 -0.04 2.15 2.27 2dwoA1 GLN 367 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 2dwoA1 GLN 367 HG2 -0.12 0.15 0.09 -0.04 2.40 2.48 2dwoA1 GLN 367 HG3 -0.06 -0.06 0.04 -0.04 2.39 2.27 2dwoA1 GLN 367 HE21 -0.12 0.07 0.06 -0.04 6.97 6.94 2dwoA1 GLN 367 HE22 -0.18 0.03 -0.01 -0.04 7.69 7.49 2dwoA1 ARG 368 H -0.03 0.56 -0.16 -0.55 8.46 8.27 2dwoA1 ARG 368 HA 0.04 -0.04 0.43 -0.75 4.34 4.02 2dwoA1 ARG 368 HB2 -0.01 0.16 0.23 -0.04 1.90 2.24 2dwoA1 ARG 368 HB3 0.04 0.04 0.00 -0.04 1.80 1.84 2dwoA1 ARG 368 HG2 0.03 -0.06 0.07 -0.04 1.67 1.67 2dwoA1 ARG 368 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2dwoA1 ARG 368 HD2 0.04 0.07 0.03 -0.04 3.22 3.32 2dwoA1 ARG 368 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.08 2dwoA1 LEU 369 H 0.08 0.51 -0.26 -0.55 8.37 8.15 2dwoA1 LEU 369 HA 0.13 0.01 0.64 -0.75 4.35 4.37 2dwoA1 LEU 369 HB2 0.37 0.13 0.03 -0.04 1.64 2.13 2dwoA1 LEU 369 HB3 0.26 -0.12 0.02 -0.04 1.64 1.75 2dwoA1 LEU 369 HG 0.10 0.11 -0.05 -0.04 1.64 1.77 2dwoA1 LEU 369 HD13 0.18 -0.05 -0.14 -0.04 0.93 0.88 2dwoA1 LEU 369 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 2dwoA1 GLU 370 H 0.17 0.43 -0.26 -0.55 8.60 8.40 2dwoA1 GLU 370 HA 0.42 0.01 0.33 -0.75 4.29 4.30 2dwoA1 GLU 370 HB2 0.15 0.17 0.14 -0.04 2.09 2.51 2dwoA1 GLU 370 HB3 0.24 -0.08 -0.04 -0.04 1.99 2.07 2dwoA1 GLU 370 HG2 0.27 -0.05 0.02 -0.04 2.34 2.54 2dwoA1 GLU 370 HG3 0.07 0.19 0.07 -0.04 2.34 2.63 2dwoA1 PRO 371 HA 0.21 0.06 0.41 -0.51 4.44 4.60 2dwoA1 PRO 371 HB2 0.29 -0.00 -0.04 -0.04 2.28 2.49 2dwoA1 PRO 371 HB3 0.23 0.00 0.05 -0.04 2.02 2.26 2dwoA1 PRO 371 HG2 0.15 0.03 0.04 -0.04 2.03 2.21 2dwoA1 PRO 371 HG3 0.16 0.02 0.01 -0.04 2.03 2.18 2dwoA1 PRO 371 HD2 0.15 0.33 -0.19 -0.04 3.68 3.93 2dwoA1 PRO 371 HD3 0.15 0.18 0.04 -0.04 3.65 3.98 2dwoA1 VAL 372 H 0.08 0.35 -0.37 -0.55 8.24 7.75 2dwoA1 VAL 372 HA -0.54 0.01 0.39 -0.75 4.13 3.24 2dwoA1 VAL 372 HB -0.05 0.18 0.08 -0.04 2.12 2.30 2dwoA1 VAL 372 HG13 -0.23 -0.02 -0.15 -0.04 0.97 0.53 2dwoA1 VAL 372 HG23 -0.27 -0.01 -0.07 -0.04 0.95 0.56 2dwoA1 ILE 373 H -0.02 0.56 -0.07 -0.55 8.25 8.18 2dwoA1 ILE 373 HA -0.16 0.01 0.33 -0.75 4.18 3.61 2dwoA1 ILE 373 HB -0.17 0.14 0.13 -0.04 1.89 1.94 2dwoA1 ILE 373 HG12 -0.33 0.06 -0.07 -0.04 1.49 1.11 2dwoA1 ILE 373 HG13 -1.77 0.02 -0.07 -0.04 1.21 -0.65 2dwoA1 ILE 373 HG23 -0.90 -0.00 -0.18 -0.04 0.93 -0.19 2dwoA1 ILE 373 HD13 -0.72 -0.02 -0.06 -0.04 0.88 0.04 2dwoA1 MET 374 H 0.07 0.55 -0.16 -0.55 8.47 8.39 2dwoA1 MET 374 HA -0.02 0.05 0.29 -0.75 4.52 4.09 2dwoA1 MET 374 HB2 0.11 0.02 0.04 -0.04 2.15 2.27 2dwoA1 MET 374 HB3 0.13 0.02 0.06 -0.04 2.03 2.19 2dwoA1 MET 374 HG2 -0.20 -0.06 -0.09 -0.04 2.63 2.24 2dwoA1 MET 374 HG3 -0.12 0.02 -0.16 -0.04 2.56 2.26 2dwoA1 MET 374 HE3 0.00 -0.02 -0.09 -0.04 2.10 1.95 2dwoA1 GLU 375 H 0.16 0.50 -0.23 -0.55 8.60 8.48 2dwoA1 GLU 375 HA 0.23 0.05 0.46 -0.75 4.29 4.27 2dwoA1 GLU 375 HB2 0.35 0.00 0.10 -0.04 2.09 2.50 2dwoA1 GLU 375 HB3 0.28 0.06 0.09 -0.04 1.99 2.38 2dwoA1 GLU 375 HG2 0.47 -0.07 -0.04 -0.04 2.34 2.65 2dwoA1 GLU 375 HG3 0.82 -0.00 -0.15 -0.04 2.34 2.96 2dwoA1 LEU 376 H 0.24 0.55 -0.24 -0.55 8.37 8.38 2dwoA1 LEU 376 HA 0.12 -0.05 0.33 -0.75 4.35 3.99 2dwoA1 LEU 376 HB2 0.17 0.11 0.13 -0.04 1.64 2.01 2dwoA1 LEU 376 HB3 0.22 -0.00 -0.11 -0.04 1.64 1.70 2dwoA1 LEU 376 HG 0.36 0.02 -0.08 -0.04 1.64 1.91 2dwoA1 LEU 376 HD13 0.25 -0.03 -0.15 -0.04 0.93 0.96 2dwoA1 LEU 376 HD23 -0.36 -0.02 -0.11 -0.04 0.89 0.37 2dwoA1 GLU 377 H 0.10 0.44 -0.27 -0.55 8.60 8.32 2dwoA1 GLU 377 HA 0.06 -0.01 0.40 -0.75 4.29 3.99 2dwoA1 GLU 377 HB2 -0.05 0.16 0.09 -0.04 2.09 2.25 2dwoA1 GLU 377 HB3 -0.12 -0.04 -0.07 -0.04 1.99 1.73 2dwoA1 GLU 377 HG2 0.05 0.16 -0.03 -0.04 2.34 2.49 2dwoA1 GLU 377 HG3 -0.04 -0.10 -0.08 -0.04 2.34 2.08 2dwoA1 ARG 378 H 0.12 0.20 -0.25 -0.55 8.46 7.97 2dwoA1 ARG 378 HA 0.18 0.20 0.48 -0.75 4.34 4.44 2dwoA1 ARG 378 HB2 0.16 0.03 0.16 -0.04 1.90 2.21 2dwoA1 ARG 378 HB3 0.12 -0.14 -0.00 -0.04 1.80 1.74 2dwoA1 ARG 378 HG2 0.04 0.14 0.12 -0.04 1.67 1.92 2dwoA1 ARG 378 HG3 0.03 0.11 0.07 -0.04 1.67 1.85 2dwoA1 ARG 378 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.18 2dwoA1 ARG 378 HD3 0.11 -0.09 -0.02 -0.04 3.22 3.19 2dwoA1 GLN 379 H 0.18 0.33 -0.24 -0.55 8.47 8.20 2dwoA1 GLN 379 HA 0.10 -0.04 0.36 -0.75 4.36 4.03 2dwoA1 GLN 379 HB2 0.03 0.13 -0.04 -0.04 2.15 2.23 2dwoA1 GLN 379 HB3 0.02 -0.22 -0.03 -0.04 2.02 1.74 2dwoA1 GLN 379 HG2 0.33 0.21 0.01 -0.04 2.40 2.91 2dwoA1 GLN 379 HG3 0.34 -0.10 -0.11 -0.04 2.39 2.48 2dwoA1 GLN 379 HE21 0.28 -0.07 -0.05 -0.04 6.97 7.08 2dwoA1 GLN 379 HE22 0.40 0.02 -0.06 -0.04 7.69 8.00 2dwoA1 GLU 380 H 0.02 -0.02 -0.04 -0.55 8.60 8.02 2dwoA1 GLU 380 HA 0.07 0.29 0.76 -0.75 4.29 4.66 2dwoA1 GLU 380 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.13 2dwoA1 GLU 380 HB3 -0.00 -0.13 0.22 -0.04 1.99 2.04 2dwoA1 GLU 380 HG2 -0.02 0.11 -0.03 -0.04 2.34 2.35 2dwoA1 GLU 380 HG3 -0.09 0.11 -0.17 -0.04 2.34 2.14 2dwoA1 ASN 381 H -0.01 0.07 0.16 -0.55 8.53 8.22 2dwoA1 ASN 381 HA -0.02 0.29 0.81 -0.75 4.76 5.09 2dwoA1 ASN 381 HB2 0.01 0.07 0.28 -0.04 2.88 3.19 2dwoA1 ASN 381 HB3 0.06 0.03 0.16 -0.04 2.79 3.00 2dwoA1 ASN 381 HD21 0.00 -0.04 0.12 -0.04 7.03 7.07 2dwoA1 ASN 381 HD22 0.01 0.29 0.21 -0.04 7.74 8.20 2dwoA1 VAL 382 H -0.05 0.55 0.45 -0.55 8.24 8.63 2dwoA1 VAL 382 HA -0.22 0.18 0.96 -0.75 4.13 4.29 2dwoA1 VAL 382 HB -0.37 0.00 -0.01 -0.04 2.12 1.70 2dwoA1 VAL 382 HG13 -1.20 -0.03 -0.23 -0.04 0.97 -0.53 2dwoA1 VAL 382 HG23 -0.33 0.04 -0.42 -0.04 0.95 0.20 2dwoA1 LEU 383 H -0.18 0.76 0.39 -0.55 8.37 8.79 2dwoA1 LEU 383 HA 0.06 0.21 1.01 -0.75 4.35 4.88 2dwoA1 LEU 383 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 2dwoA1 LEU 383 HB3 -0.04 0.03 0.15 -0.04 1.64 1.74 2dwoA1 LEU 383 HG 0.02 -0.07 -0.39 -0.04 1.64 1.16 2dwoA1 LEU 383 HD13 0.05 0.02 -0.22 -0.04 0.93 0.74 2dwoA1 LEU 383 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 2dwoA1 VAL 384 H 0.01 0.83 0.35 -0.55 8.24 8.88 2dwoA1 VAL 384 HA 0.10 0.15 0.99 -0.75 4.13 4.61 2dwoA1 VAL 384 HB 0.04 -0.01 0.18 -0.04 2.12 2.29 2dwoA1 VAL 384 HG13 0.12 -0.03 -0.25 -0.04 0.97 0.76 2dwoA1 VAL 384 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.71 2dwoA1 ILE 385 H 0.13 0.87 0.31 -0.55 8.25 9.01 2dwoA1 ILE 385 HA 0.07 0.27 0.81 -0.75 4.18 4.58 2dwoA1 ILE 385 HB 0.07 -0.01 0.23 -0.04 1.89 2.13 2dwoA1 ILE 385 HG12 0.06 0.02 -0.22 -0.04 1.49 1.31 2dwoA1 ILE 385 HG13 0.05 0.03 -0.24 -0.04 1.21 1.02 2dwoA1 ILE 385 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.76 2dwoA1 ILE 385 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.66 2dwoA1 CYS 386 H 0.03 0.65 0.22 -0.55 8.50 8.86 2dwoA1 CYS 386 HA 0.03 0.12 1.01 -0.75 4.58 4.98 2dwoA1 CYS 386 HB2 0.21 -0.21 0.19 -0.04 2.97 3.12 2dwoA1 CYS 386 HB3 0.14 0.09 -0.21 -0.04 2.97 2.96 2dwoA1 HIS 387 H 0.23 0.25 0.17 -0.55 8.41 8.51 2dwoA1 HIS 387 HA 0.15 0.17 0.91 -0.75 4.63 5.11 2dwoA1 HIS 387 HB2 0.09 -0.05 0.05 -0.04 3.26 3.31 2dwoA1 HIS 387 HB3 0.15 -0.03 0.18 -0.04 3.20 3.46 2dwoA1 HIS 387 HD2 0.10 0.34 0.01 -0.04 6.97 7.38 2dwoA1 HIS 387 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.60 2dwoA1 GLN 388 H 0.20 0.14 0.16 -0.55 8.47 8.42 2dwoA1 GLN 388 HA 0.09 0.17 0.30 -0.75 4.36 4.16 2dwoA1 GLN 388 HB2 0.11 0.00 0.15 -0.04 2.15 2.36 2dwoA1 GLN 388 HB3 0.14 -0.10 0.18 -0.04 2.02 2.20 2dwoA1 GLN 388 HG2 0.13 0.06 -0.20 -0.04 2.40 2.36 2dwoA1 GLN 388 HG3 0.11 0.07 -0.03 -0.04 2.39 2.50 2dwoA1 GLN 388 HE21 0.10 0.26 0.03 -0.04 6.97 7.32 2dwoA1 GLN 388 HE22 0.13 -0.08 0.02 -0.04 7.69 7.72 2dwoA1 ALA 389 H 0.10 0.04 0.03 -0.55 8.40 8.02 2dwoA1 ALA 389 HA 0.20 0.21 0.44 -0.75 4.34 4.44 2dwoA1 ALA 389 HB3 -0.25 -0.01 0.10 -0.04 1.41 1.20 2dwoA1 VAL 390 H 0.08 -0.06 -0.22 -0.55 8.24 7.49 2dwoA1 VAL 390 HA 0.08 0.11 0.33 -0.75 4.13 3.90 2dwoA1 VAL 390 HB 0.17 -0.19 0.08 -0.04 2.12 2.14 2dwoA1 VAL 390 HG13 0.13 0.04 -0.16 -0.04 0.97 0.94 2dwoA1 VAL 390 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2dwoA1 LEU 391 H 0.13 0.62 -0.12 -0.55 8.37 8.46 2dwoA1 LEU 391 HA 0.13 0.02 0.36 -0.75 4.35 4.11 2dwoA1 LEU 391 HB2 0.08 -0.08 -0.07 -0.04 1.64 1.53 2dwoA1 LEU 391 HB3 0.10 0.11 0.01 -0.04 1.64 1.82 2dwoA1 LEU 391 HG 0.07 0.05 -0.22 -0.04 1.64 1.49 2dwoA1 LEU 391 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2dwoA1 LEU 391 HD23 0.03 0.01 -0.30 -0.04 0.89 0.58 2dwoA1 ARG 392 H 0.16 0.51 -0.17 -0.55 8.46 8.41 2dwoA1 ARG 392 HA 0.15 -0.01 0.31 -0.75 4.34 4.05 2dwoA1 ARG 392 HB2 0.31 0.07 0.15 -0.04 1.90 2.40 2dwoA1 ARG 392 HB3 0.19 0.17 -0.02 -0.04 1.80 2.11 2dwoA1 ARG 392 HG2 0.13 -0.02 -0.09 -0.04 1.67 1.66 2dwoA1 ARG 392 HG3 0.15 0.03 -0.01 -0.04 1.67 1.81 2dwoA1 ARG 392 HD2 0.25 -0.19 -0.09 -0.04 3.22 3.16 2dwoA1 ARG 392 HD3 0.07 0.04 -0.05 -0.04 3.22 3.25 2dwoA1 CYS 393 H 0.24 0.42 -0.23 -0.55 8.50 8.38 2dwoA1 CYS 393 HA 0.39 0.03 0.35 -0.75 4.58 4.60 2dwoA1 CYS 393 HB2 0.26 0.08 0.07 -0.04 2.97 3.34 2dwoA1 CYS 393 HB3 0.46 0.00 -0.08 -0.04 2.97 3.31 2dwoA1 LEU 394 H 0.22 0.51 -0.11 -0.55 8.37 8.44 2dwoA1 LEU 394 HA 0.02 0.04 0.38 -0.75 4.35 4.04 2dwoA1 LEU 394 HB2 0.18 0.04 0.11 -0.04 1.64 1.93 2dwoA1 LEU 394 HB3 0.27 -0.01 -0.05 -0.04 1.64 1.80 2dwoA1 LEU 394 HG 0.16 0.19 0.00 -0.04 1.64 1.95 2dwoA1 LEU 394 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.86 2dwoA1 LEU 394 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.82 2dwoA1 LEU 395 H 0.19 0.74 -0.12 -0.55 8.37 8.64 2dwoA1 LEU 395 HA 0.25 -0.01 0.32 -0.75 4.35 4.15 2dwoA1 LEU 395 HB2 0.13 0.03 0.02 -0.04 1.64 1.78 2dwoA1 LEU 395 HB3 0.13 0.09 0.02 -0.04 1.64 1.84 2dwoA1 LEU 395 HG 0.08 -0.03 -0.14 -0.04 1.64 1.51 2dwoA1 LEU 395 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 2dwoA1 LEU 395 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.78 2dwoA1 ALA 396 H 0.20 0.59 -0.29 -0.55 8.40 8.36 2dwoA1 ALA 396 HA 0.11 -0.09 0.31 -0.75 4.34 3.92 2dwoA1 ALA 396 HB3 0.29 0.08 0.05 -0.04 1.41 1.78 2dwoA1 TYR 397 H -0.02 0.40 -0.37 -0.55 8.29 7.75 2dwoA1 TYR 397 HA -0.48 0.07 0.46 -0.75 4.56 3.85 2dwoA1 TYR 397 HB2 -2.53 -0.02 0.06 -0.04 3.06 0.53 2dwoA1 TYR 397 HB3 -1.02 0.19 0.18 -0.04 2.98 2.29 2dwoA1 TYR 397 HD2 -1.44 0.02 -0.08 -0.04 7.15 5.61 2dwoA1 TYR 397 HE2 -0.29 -0.02 -0.11 -0.04 6.85 6.38 2dwoA1 PHE 398 H -0.17 0.43 -0.02 -0.55 8.34 8.02 2dwoA1 PHE 398 HA -0.42 0.07 0.39 -0.75 4.62 3.90 2dwoA1 PHE 398 HB2 -0.05 0.02 0.07 -0.04 3.15 3.14 2dwoA1 PHE 398 HB3 -0.09 -0.04 -0.05 -0.04 3.06 2.83 2dwoA1 PHE 398 HD2 -0.05 0.00 -0.14 -0.04 7.28 7.05 2dwoA1 PHE 398 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 2dwoA1 PHE 398 HZ 0.03 0.00 -0.12 -0.04 7.32 7.19 2dwoA1 LEU 399 H 0.03 0.63 -0.20 -0.55 8.37 8.29 2dwoA1 LEU 399 HA -0.01 0.13 0.72 -0.75 4.35 4.44 2dwoA1 LEU 399 HB2 0.05 0.17 0.01 -0.04 1.64 1.83 2dwoA1 LEU 399 HB3 0.02 -0.07 0.05 -0.04 1.64 1.59 2dwoA1 LEU 399 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 2dwoA1 LEU 399 HD13 0.03 0.02 -0.27 -0.04 0.93 0.67 2dwoA1 LEU 399 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2dwoA1 ASP 400 H -0.11 0.32 -0.54 -0.55 8.40 7.52 2dwoA1 ASP 400 HA -0.03 0.13 0.36 -0.75 4.63 4.33 2dwoA1 ASP 400 HB2 -0.09 0.03 -0.08 -0.04 2.71 2.53 2dwoA1 ASP 400 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.62 2dwoA1 LYS 401 H 0.05 0.47 0.04 -0.55 8.42 8.43 2dwoA1 LYS 401 HA 0.02 0.08 0.70 -0.75 4.32 4.37 2dwoA1 LYS 401 HB2 0.08 -0.03 0.01 -0.04 1.87 1.89 2dwoA1 LYS 401 HB3 0.04 -0.10 -0.04 -0.04 1.79 1.65 2dwoA1 LYS 401 HG2 0.04 0.03 -0.25 -0.04 1.46 1.24 2dwoA1 LYS 401 HG3 0.05 -0.05 -0.14 -0.04 1.46 1.28 2dwoA1 LYS 401 HD2 0.02 -0.10 -0.04 -0.04 1.69 1.52 2dwoA1 LYS 401 HD3 0.01 0.17 -0.19 -0.04 1.68 1.64 2dwoA1 LYS 401 HE2 0.02 0.10 -0.07 -0.04 2.99 2.99 2dwoA1 LYS 401 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.83 2dwoA1 SER 402 H -0.00 0.06 0.13 -0.55 8.46 8.10 2dwoA1 SER 402 HA -0.03 0.24 0.41 -0.75 4.49 4.36 2dwoA1 SER 402 HB2 -0.06 -0.03 0.16 -0.04 3.95 3.97 2dwoA1 SER 402 HB3 -0.03 0.14 0.12 -0.04 3.93 4.12 2dwoA1 ALA 403 H -0.21 0.22 0.16 -0.55 8.40 8.02 2dwoA1 ALA 403 HA -0.48 0.14 0.41 -0.75 4.34 3.66 2dwoA1 ALA 403 HB3 -1.21 0.03 0.08 -0.04 1.41 0.27 2dwoA1 GLU 404 H -0.16 0.07 -0.14 -0.55 8.60 7.83 2dwoA1 GLU 404 HA -0.05 0.06 0.39 -0.75 4.29 3.94 2dwoA1 GLU 404 HB2 -0.03 0.02 0.09 -0.04 2.09 2.12 2dwoA1 GLU 404 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 2dwoA1 GLU 404 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 2dwoA1 GLU 404 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 2dwoA1 GLU 405 H -0.03 0.05 -0.34 -0.55 8.60 7.74 2dwoA1 GLU 405 HA 0.12 0.15 0.64 -0.75 4.29 4.45 2dwoA1 GLU 405 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 2dwoA1 GLU 405 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 2dwoA1 GLU 405 HG2 -0.01 -0.14 0.07 -0.04 2.34 2.22 2dwoA1 GLU 405 HG3 0.02 0.14 -0.08 -0.04 2.34 2.38 2dwoA1 MET 406 H -0.03 0.42 -0.24 -0.55 8.47 8.07 2dwoA1 MET 406 HA 0.06 -0.01 0.23 -0.75 4.52 4.05 2dwoA1 MET 406 HB2 0.06 0.13 -0.01 -0.04 2.15 2.29 2dwoA1 MET 406 HB3 0.04 0.09 0.09 -0.04 2.03 2.21 2dwoA1 MET 406 HG2 0.19 -0.08 -0.40 -0.04 2.63 2.30 2dwoA1 MET 406 HG3 0.22 0.07 -0.19 -0.04 2.56 2.62 2dwoA1 MET 406 HE3 0.22 0.04 -0.07 -0.04 2.10 2.25 2dwoA1 PRO 407 HA -0.65 0.04 0.42 -0.51 4.44 3.74 2dwoA1 PRO 407 HB2 -0.98 0.02 -0.02 -0.04 2.28 1.26 2dwoA1 PRO 407 HB3 -1.78 -0.01 -0.00 -0.04 2.02 0.19 2dwoA1 PRO 407 HG2 -0.45 0.10 -0.11 -0.04 2.03 1.53 2dwoA1 PRO 407 HG3 -0.32 -0.11 -0.15 -0.04 2.03 1.41 2dwoA1 PRO 407 HD2 -0.10 0.13 -0.49 -0.04 3.68 3.18 2dwoA1 PRO 407 HD3 -0.11 0.10 0.06 -0.04 3.65 3.67 2dwoA1 TYR 408 H -0.02 0.53 -0.58 -0.55 8.29 7.66 2dwoA1 TYR 408 HA -0.04 0.20 0.93 -0.75 4.56 4.89 2dwoA1 TYR 408 HB2 -0.02 0.07 0.04 -0.04 3.06 3.11 2dwoA1 TYR 408 HB3 0.03 -0.11 0.12 -0.04 2.98 2.98 2dwoA1 TYR 408 HD2 -0.10 0.13 0.02 -0.04 7.15 7.16 2dwoA1 TYR 408 HE2 -0.10 0.03 -0.09 -0.04 6.85 6.65 2dwoA1 LEU 409 H 0.08 0.39 -0.06 -0.55 8.37 8.23 2dwoA1 LEU 409 HA 0.11 -0.01 0.36 -0.75 4.35 4.05 2dwoA1 LEU 409 HB2 0.11 -0.01 0.01 -0.04 1.64 1.71 2dwoA1 LEU 409 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 2dwoA1 LEU 409 HG 0.08 0.16 0.01 -0.04 1.64 1.84 2dwoA1 LEU 409 HD13 0.10 0.00 -0.06 -0.04 0.93 0.94 2dwoA1 LEU 409 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 2dwoA1 LYS 410 H 0.02 0.12 0.12 -0.55 8.42 8.13 2dwoA1 LYS 410 HA -0.00 0.07 0.65 -0.75 4.32 4.29 2dwoA1 LYS 410 HB2 -0.18 0.03 0.11 -0.04 1.87 1.79 2dwoA1 LYS 410 HB3 -0.12 -0.00 0.07 -0.04 1.79 1.70 2dwoA1 LYS 410 HG2 -0.26 -0.06 -0.07 -0.04 1.46 1.03 2dwoA1 LYS 410 HG3 -1.08 0.01 -0.03 -0.04 1.46 0.33 2dwoA1 LYS 410 HD2 -0.19 0.00 -0.02 -0.04 1.69 1.44 2dwoA1 LYS 410 HD3 -0.29 -0.04 -0.03 -0.04 1.68 1.27 2dwoA1 LYS 410 HE2 -0.44 0.01 -0.04 -0.04 2.99 2.48 2dwoA1 LYS 410 HE3 -0.21 0.03 -0.00 -0.04 2.99 2.77 2dwoA1 CYS 411 H 0.09 0.14 -0.06 -0.55 8.50 8.12 2dwoA1 CYS 411 HA 0.01 0.22 0.67 -0.75 4.58 4.72 2dwoA1 CYS 411 HB2 0.07 -0.07 0.05 -0.04 2.97 2.98 2dwoA1 CYS 411 HB3 0.04 -0.02 -0.05 -0.04 2.97 2.89 2dwoA1 PRO 412 HA -0.05 -0.06 0.55 -0.51 4.44 4.37 2dwoA1 PRO 412 HB2 -0.12 0.14 0.00 -0.04 2.28 2.26 2dwoA1 PRO 412 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 2dwoA1 PRO 412 HG2 -0.06 0.06 -0.04 -0.04 2.03 1.94 2dwoA1 PRO 412 HG3 -0.10 0.04 -0.04 -0.04 2.03 1.89 2dwoA1 PRO 412 HD2 -0.04 0.21 -0.03 -0.04 3.68 3.78 2dwoA1 PRO 412 HD3 -0.07 0.06 -0.22 -0.04 3.65 3.38 2dwoA1 LEU 413 H -0.14 0.04 0.17 -0.55 8.37 7.90 2dwoA1 LEU 413 HA -0.25 0.06 0.43 -0.75 4.35 3.84 2dwoA1 LEU 413 HB2 -0.35 0.09 0.08 -0.04 1.64 1.42 2dwoA1 LEU 413 HB3 -0.64 -0.06 0.07 -0.04 1.64 0.97 2dwoA1 LEU 413 HG -0.13 -0.03 0.08 -0.04 1.64 1.52 2dwoA1 LEU 413 HD13 -0.13 0.02 0.02 -0.04 0.93 0.79 2dwoA1 LEU 413 HD23 -0.23 0.01 -0.02 -0.04 0.89 0.60 2dwoA1 HIS 414 H -0.41 0.15 0.09 -0.55 8.41 7.69 2dwoA1 HIS 414 HA -2.00 0.05 0.27 -0.75 4.63 2.19 2dwoA1 HIS 414 HB2 0.04 0.17 -0.24 -0.04 3.26 3.19 2dwoA1 HIS 414 HB3 -0.13 -0.06 0.15 -0.04 3.20 3.12 2dwoA1 HIS 414 HD2 -0.93 0.10 0.11 -0.04 6.97 6.20 2dwoA1 HIS 414 HE1 0.04 -0.04 -0.22 -0.04 7.75 7.49 2dwoA1 THR 415 H -0.14 0.17 -0.49 -0.55 8.28 7.28 2dwoA1 THR 415 HA 0.09 0.14 1.02 -0.75 4.39 4.88 2dwoA1 THR 415 HB -0.02 0.13 -0.06 -0.04 4.32 4.33 2dwoA1 THR 415 HG23 0.03 -0.02 -0.30 -0.04 1.22 0.88 2dwoA1 VAL 416 H -0.05 0.66 0.23 -0.55 8.24 8.53 2dwoA1 VAL 416 HA 0.02 0.24 0.87 -0.75 4.13 4.50 2dwoA1 VAL 416 HB -0.34 0.02 0.15 -0.04 2.12 1.91 2dwoA1 VAL 416 HG13 0.12 -0.00 -0.30 -0.04 0.97 0.75 2dwoA1 VAL 416 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.59 2dwoA1 LEU 417 H 0.03 0.75 0.37 -0.55 8.37 8.97 2dwoA1 LEU 417 HA 0.00 0.18 0.88 -0.75 4.35 4.66 2dwoA1 LEU 417 HB2 0.00 -0.05 0.21 -0.04 1.64 1.76 2dwoA1 LEU 417 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.58 2dwoA1 LEU 417 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 2dwoA1 LEU 417 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.84 2dwoA1 LEU 417 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 2dwoA1 LYS 418 H 0.00 0.90 0.36 -0.55 8.42 9.13 2dwoA1 LYS 418 HA -0.19 0.17 0.87 -0.75 4.32 4.41 2dwoA1 LYS 418 HB2 0.17 -0.02 -0.03 -0.04 1.87 1.94 2dwoA1 LYS 418 HB3 0.01 -0.06 0.18 -0.04 1.79 1.89 2dwoA1 LYS 418 HG2 -0.16 0.00 -0.28 -0.04 1.46 0.97 2dwoA1 LYS 418 HG3 -0.46 0.03 -0.10 -0.04 1.46 0.88 2dwoA1 LYS 418 HD2 0.32 -0.00 -0.09 -0.04 1.69 1.88 2dwoA1 LYS 418 HD3 0.09 -0.05 -0.08 -0.04 1.68 1.60 2dwoA1 LYS 418 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 2dwoA1 LYS 418 HE3 -0.02 0.03 -0.11 -0.04 2.99 2.85 2dwoA1 LEU 419 H -0.31 0.86 0.39 -0.55 8.37 8.76 2dwoA1 LEU 419 HA -0.15 0.34 1.08 -0.75 4.35 4.88 2dwoA1 LEU 419 HB2 -0.38 0.00 0.20 -0.04 1.64 1.42 2dwoA1 LEU 419 HB3 -0.27 -0.00 -0.08 -0.04 1.64 1.25 2dwoA1 LEU 419 HG -0.18 -0.02 -0.24 -0.04 1.64 1.15 2dwoA1 LEU 419 HD13 -0.50 -0.02 -0.12 -0.04 0.93 0.25 2dwoA1 LEU 419 HD23 -0.08 0.00 -0.21 -0.04 0.89 0.56 2dwoA1 THR 420 H -0.11 0.66 0.32 -0.55 8.28 8.60 2dwoA1 THR 420 HA -0.13 0.30 1.10 -0.75 4.39 4.91 2dwoA1 THR 420 HB -0.07 0.06 0.02 -0.04 4.32 4.29 2dwoA1 THR 420 HG23 -0.12 -0.01 -0.19 -0.04 1.22 0.87 2dwoA1 PRO 421 HA -0.02 0.17 0.64 -0.51 4.44 4.71 2dwoA1 PRO 421 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 2dwoA1 PRO 421 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 2dwoA1 PRO 421 HG2 -0.03 -0.07 0.23 -0.04 2.03 2.13 2dwoA1 PRO 421 HG3 -0.03 0.10 0.13 -0.04 2.03 2.19 2dwoA1 PRO 421 HD2 -0.08 0.20 0.43 -0.04 3.68 4.18 2dwoA1 PRO 421 HD3 -0.09 0.15 0.18 -0.04 3.65 3.86 2dwoA1 VAL 422 H -0.01 0.68 0.34 -0.55 8.24 8.70 2dwoA1 VAL 422 HA -0.04 0.09 0.76 -0.75 4.13 4.19 2dwoA1 VAL 422 HB -0.04 0.08 -0.16 -0.04 2.12 1.96 2dwoA1 VAL 422 HG13 -0.03 -0.00 0.00 -0.04 0.97 0.90 2dwoA1 VAL 422 HG23 -0.05 -0.03 -0.12 -0.04 0.95 0.71 2dwoA1 ALA 423 H -0.08 0.15 0.10 -0.55 8.40 8.02 2dwoA1 ALA 423 HA -0.24 0.02 0.30 -0.75 4.34 3.67 2dwoA1 ALA 423 HB3 -0.18 0.06 0.08 -0.04 1.41 1.33 2dwoA1 TYR 424 H -0.04 0.13 0.19 -0.55 8.29 8.01 2dwoA1 TYR 424 HA 0.08 0.17 0.80 -0.75 4.56 4.85 2dwoA1 TYR 424 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 2dwoA1 TYR 424 HB3 -0.06 0.02 0.16 -0.04 2.98 3.06 2dwoA1 TYR 424 HD2 0.07 0.07 -0.05 -0.04 7.15 7.20 2dwoA1 TYR 424 HE2 0.04 -0.08 -0.08 -0.04 6.85 6.68 2dwoA1 GLY 425 H 0.04 0.48 -0.21 -0.55 8.43 8.19 2dwoA1 GLY 425 HA2 -0.03 0.15 0.47 -0.51 4.01 4.09 2dwoA1 GLY 425 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.83 2dwoA1 CYS 426 H -0.02 0.26 0.14 -0.55 8.50 8.34 2dwoA1 CYS 426 HA -0.03 0.18 1.08 -0.75 4.58 5.06 2dwoA1 CYS 426 HB2 0.00 0.07 -0.02 -0.04 2.97 2.98 2dwoA1 CYS 426 HB3 -0.07 0.00 -0.19 -0.04 2.97 2.68 2dwoA1 ARG 427 H -0.05 0.76 0.33 -0.55 8.46 8.96 2dwoA1 ARG 427 HA -0.03 0.05 0.68 -0.75 4.34 4.29 2dwoA1 ARG 427 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 2dwoA1 ARG 427 HB3 -0.05 0.08 0.22 -0.04 1.80 2.01 2dwoA1 ARG 427 HG2 -0.03 0.05 -0.37 -0.04 1.67 1.27 2dwoA1 ARG 427 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.58 2dwoA1 ARG 427 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2dwoA1 ARG 427 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 2dwoA1 VAL 428 H -0.03 0.15 0.18 -0.55 8.24 8.00 2dwoA1 VAL 428 HA -0.06 0.37 1.10 -0.75 4.13 4.78 2dwoA1 VAL 428 HB -0.03 0.05 -0.13 -0.04 2.12 1.97 2dwoA1 VAL 428 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.94 2dwoA1 VAL 428 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 2dwoA1 GLU 429 H -0.04 0.75 0.33 -0.55 8.60 9.09 2dwoA1 GLU 429 HA -0.00 0.13 0.97 -0.75 4.29 4.63 2dwoA1 GLU 429 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2dwoA1 GLU 429 HB3 0.03 0.03 -0.01 -0.04 1.99 1.99 2dwoA1 GLU 429 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 2dwoA1 GLU 429 HG3 -0.02 -0.00 -0.27 -0.04 2.34 2.01 2dwoA1 SER 430 H 0.01 0.15 0.17 -0.55 8.46 8.24 2dwoA1 SER 430 HA 0.00 0.26 0.90 -0.75 4.49 4.90 2dwoA1 SER 430 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.92 2dwoA1 SER 430 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2dwoA1 ILE 431 H -0.01 0.59 0.18 -0.55 8.25 8.46 2dwoA1 ILE 431 HA 0.02 0.14 0.86 -0.75 4.18 4.45 2dwoA1 ILE 431 HB -0.28 -0.03 0.14 -0.04 1.89 1.68 2dwoA1 ILE 431 HG12 0.13 0.00 -0.11 -0.04 1.49 1.48 2dwoA1 ILE 431 HG13 0.05 0.03 -0.90 -0.04 1.21 0.35 2dwoA1 ILE 431 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2dwoA1 ILE 431 HD13 0.22 0.03 -0.15 -0.04 0.88 0.94 2dwoA1 TYR 432 H 0.14 0.17 0.07 -0.55 8.29 8.11 2dwoA1 TYR 432 HA -0.03 0.15 0.74 -0.75 4.56 4.67 2dwoA1 TYR 432 HB2 -0.02 0.03 0.06 -0.04 3.06 3.08 2dwoA1 TYR 432 HB3 -0.01 0.01 0.16 -0.04 2.98 3.10 2dwoA1 TYR 432 HD2 -0.00 0.12 -0.05 -0.04 7.15 7.17 2dwoA1 TYR 432 HE2 0.02 0.08 -0.08 -0.04 6.85 6.83 2dwoA1 LEU 433 H -0.11 0.66 0.33 -0.55 8.37 8.70 2dwoA1 LEU 433 HA -0.16 0.21 0.64 -0.75 4.35 4.28 2dwoA1 LEU 433 HB2 0.14 -0.02 0.11 -0.04 1.64 1.82 2dwoA1 LEU 433 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.62 2dwoA1 LEU 433 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 2dwoA1 LEU 433 HD13 -0.17 0.01 -0.22 -0.04 0.93 0.51 2dwoA1 LEU 433 HD23 -0.30 0.01 -0.28 -0.04 0.89 0.27 2dwoA1 ASN 434 H -1.36 0.07 -0.59 -0.55 8.53 6.10 2dwoA1 ASN 434 HA -0.66 -0.03 0.22 -0.75 4.76 3.53 2dwoA1 ASN 434 HB2 -0.15 0.04 -0.13 -0.04 2.88 2.61 2dwoA1 ASN 434 HB3 -0.13 0.14 -0.12 -0.04 2.79 2.64 2dwoA1 ASN 434 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 2dwoA1 ASN 434 HD22 -0.03 0.04 0.03 -0.04 7.74 7.73 2dwoA1 VAL 435 H -0.39 0.19 -0.17 -0.55 8.24 7.32 2dwoA1 VAL 435 HA 0.03 0.12 0.76 -0.75 4.13 4.30 2dwoA1 VAL 435 HB -0.00 -0.07 -0.01 -0.04 2.12 1.99 2dwoA1 VAL 435 HG13 0.09 0.04 -0.07 -0.04 0.97 0.99 2dwoA1 VAL 435 HG23 -0.04 0.08 -0.26 -0.04 0.95 0.69 2dwoA1 GLU 436 H 0.12 0.12 0.06 -0.55 8.60 8.35 2dwoA1 GLU 436 HA 0.18 0.10 0.40 -0.75 4.29 4.22 2dwoA1 GLU 436 HB2 0.09 -0.05 0.06 -0.04 2.09 2.15 2dwoA1 GLU 436 HB3 0.07 0.02 -0.02 -0.04 1.99 2.02 2dwoA1 GLU 436 HG2 0.10 -0.00 0.00 -0.04 2.34 2.40 2dwoA1 GLU 436 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 2dwoA1 SER 437 H 0.02 0.42 0.24 -0.55 8.46 8.60 2dwoA1 SER 437 HA -0.01 -0.04 0.48 -0.75 4.49 4.16 2dwoA1 SER 437 HB2 -0.34 -0.18 0.13 -0.04 3.95 3.52 2dwoA1 SER 437 HB3 -0.67 0.12 -0.30 -0.04 3.93 3.04 2dwoA1 VAL 438 H -0.04 -0.01 0.10 -0.55 8.24 7.75 2dwoA1 VAL 438 HA -0.01 0.15 0.56 -0.75 4.13 4.07 2dwoA1 VAL 438 HB 0.01 0.10 0.12 -0.04 2.12 2.31 2dwoA1 VAL 438 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 2dwoA1 VAL 438 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 2dwoA1 CYS 439 H -0.00 0.27 0.19 -0.55 8.50 8.41 2dwoA1 CYS 439 HA -0.03 0.10 0.88 -0.75 4.58 4.77 2dwoA1 CYS 439 HB2 -0.03 0.06 0.03 -0.04 2.97 2.99 2dwoA1 CYS 439 HB3 0.00 0.05 0.16 -0.04 2.97 3.14 2dwoA1 THR 440 H 0.03 0.11 0.12 -0.55 8.28 7.99 2dwoA1 THR 440 HA 0.05 0.29 0.93 -0.75 4.39 4.90 2dwoA1 THR 440 HB 0.11 0.03 0.15 -0.04 4.32 4.57 2dwoA1 THR 440 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.12 2dwoA1 HIS 441 H 0.11 -0.03 -0.08 -0.55 8.41 7.87 2dwoA1 HIS 441 HA 0.01 0.15 0.54 -0.75 4.63 4.57 2dwoA1 HIS 441 HB2 -0.01 -0.10 0.03 -0.04 3.26 3.14 2dwoA1 HIS 441 HB3 -0.01 -0.01 0.01 -0.04 3.20 3.15 2dwoA1 HIS 441 HD2 0.00 -0.08 -0.28 -0.04 6.97 6.56 2dwoA1 HIS 441 HE1 0.07 0.53 -0.38 -0.04 7.75 7.93 2dwoA1 ARG 442 H -0.53 0.28 0.10 -0.55 8.46 7.77 2dwoA1 ARG 442 HA -0.10 0.09 0.84 -0.75 4.34 4.42 2dwoA1 ARG 442 HB2 -0.21 0.03 0.09 -0.04 1.90 1.77 2dwoA1 ARG 442 HB3 -0.19 0.01 0.03 -0.04 1.80 1.61 2dwoA1 ARG 442 HG2 -0.17 0.03 -0.87 -0.04 1.67 0.62 2dwoA1 ARG 442 HG3 -0.25 0.04 -0.06 -0.04 1.67 1.35 2dwoA1 ARG 442 HD2 -0.38 -0.01 -0.08 -0.04 3.22 2.72 2dwoA1 ARG 442 HD3 -0.88 -0.05 -0.06 -0.04 3.22 2.19 2dwoA1 GLU 443 H -0.01 0.08 0.04 -0.55 8.60 8.16 2dwoA1 GLU 443 HA 0.05 0.10 0.46 -0.75 4.29 4.14 2dwoA1 GLU 443 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 2dwoA1 GLU 443 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.04 2dwoA1 GLU 443 HG2 0.14 -0.07 -0.00 -0.04 2.34 2.37 2dwoA1 GLU 443 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 2dwoA1 ARG 444 H -0.31 0.07 0.15 -0.55 8.46 7.82 2dwoA1 ARG 444 HA -0.12 0.08 0.40 -0.75 4.34 3.94 2dwoA1 ARG 444 HB2 -0.25 -0.02 0.03 -0.04 1.90 1.62 2dwoA1 ARG 444 HB3 -0.30 0.04 0.09 -0.04 1.80 1.59 2dwoA1 ARG 444 HG2 -2.20 0.06 0.08 -0.04 1.67 -0.44 2dwoA1 ARG 444 HG3 -0.69 -0.05 0.13 -0.04 1.67 1.02 2dwoA1 ARG 444 HD2 -0.31 -0.02 0.02 -0.04 3.22 2.86 2dwoA1 ARG 444 HD3 -0.43 0.04 0.03 -0.04 3.22 2.83 2dwoA1 SER 445 H -0.04 0.13 0.10 -0.55 8.46 8.11 2dwoA1 SER 445 HA -0.03 0.19 0.58 -0.75 4.49 4.46 2dwoA1 SER 445 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2dwoA1 SER 445 HB3 0.01 -0.03 0.04 -0.04 3.93 3.90 2dwoA1 ASN 453 HA 0.00 -0.01 0.17 -0.75 4.76 4.17 2dwoA1 ASN 453 HB2 0.00 0.02 0.02 -0.04 2.88 2.87 2dwoA1 ASN 453 HB3 0.00 0.00 -0.02 -0.04 2.79 2.74 2dwoA1 ASN 453 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 2dwoA1 ASN 453 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2dwoA1 PRO 454 HA 0.00 0.03 0.34 -0.51 4.44 4.30 2dwoA1 PRO 454 HB2 0.00 -0.08 0.14 -0.04 2.28 2.30 2dwoA1 PRO 454 HB3 0.00 -0.04 0.07 -0.04 2.02 2.00 2dwoA1 PRO 454 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 2dwoA1 PRO 454 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2dwoA1 PRO 454 HD2 0.00 0.20 0.12 -0.04 3.68 3.96 2dwoA1 PRO 454 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 2dwoA1 LEU 455 H 0.00 0.08 -0.06 -0.55 8.37 7.84 2dwoA1 LEU 455 HA 0.00 0.34 0.37 -0.75 4.35 4.31 2dwoA1 LEU 455 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 2dwoA1 LEU 455 HB3 0.00 -0.02 0.09 -0.04 1.64 1.68 2dwoA1 LEU 455 HG 0.00 -0.06 0.06 -0.04 1.64 1.59 2dwoA1 LEU 455 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2dwoA1 LEU 455 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 2dwoA1 MET 456 H 0.00 0.61 -0.53 -0.55 8.47 8.00 2dwoA1 MET 456 HA 0.00 0.15 0.96 -0.75 4.52 4.88 2dwoA1 MET 456 HB2 0.00 0.12 0.10 -0.04 2.15 2.34 2dwoA1 MET 456 HB3 0.00 -0.07 0.21 -0.04 2.03 2.14 2dwoA1 MET 456 HG2 0.00 0.01 -0.02 -0.04 2.63 2.59 2dwoA1 MET 456 HG3 0.00 -0.07 -0.19 -0.04 2.56 2.26 2dwoA1 MET 456 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 2dwoA1 ARG 457 H 0.00 0.62 -0.28 -0.55 8.46 8.25 2dwoA1 ARG 457 HA 0.00 0.00 0.56 -0.75 4.34 4.15 2dwoA1 ARG 457 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 2dwoA1 ARG 457 HB3 0.00 0.02 -0.10 -0.04 1.80 1.68 2dwoA1 ARG 457 HG2 0.00 0.04 -0.13 -0.04 1.67 1.54 2dwoA1 ARG 457 HG3 0.00 0.09 -0.20 -0.04 1.67 1.51 2dwoA1 ARG 457 HD2 -0.00 -0.09 -0.06 -0.04 3.22 3.03 2dwoA1 ARG 457 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 2dwoA1 ARG 458 H 0.00 0.05 0.08 -0.55 8.46 8.04 2dwoA1 ARG 458 HA 0.00 0.09 0.50 -0.75 4.34 4.17 2dwoA1 ARG 458 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 2dwoA1 ARG 458 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 2dwoA1 ARG 458 HG2 0.00 0.04 -0.02 -0.04 1.67 1.65 2dwoA1 ARG 458 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 2dwoA1 ARG 458 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 2dwoA1 ARG 458 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 2dwoA1 ASN 459 H 0.00 0.05 0.12 -0.55 8.53 8.15 2dwoA1 ASN 459 HA 0.00 -0.07 0.38 -0.75 4.76 4.32 2dwoA1 ASN 459 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.89 2dwoA1 ASN 459 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 2dwoA1 ASN 459 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 2dwoA1 ASN 459 HD22 -0.00 0.05 0.37 -0.04 7.74 8.11 2dwoA1 SER 460 H 0.00 0.07 -0.06 -0.55 8.46 7.93 2dwoA1 SER 460 HA -0.00 -0.03 0.09 -0.75 4.49 3.80 2dwoA1 SER 460 HB2 -0.00 -0.08 -0.10 -0.04 3.95 3.72 2dwoA1 SER 460 HB3 -0.00 0.37 0.47 -0.04 3.93 4.73