============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 22 1.000 3.454 -37.145 114.315 -99.200 -91.000 TRP 28 1.040 4.299 -49.562 116.052 -99.200 -91.000 TRP6 28 1.020 4.625 -51.591 117.223 -99.200 -91.000 TYR 36 0.840 17.498 -48.419 126.699 -99.200 -91.000 PHE 37 1.000 13.435 -45.452 129.840 -99.200 -91.000 TYR 45 0.840 19.138 -67.325 138.139 -99.200 -91.000 PHE 55 1.000 34.205 -53.334 133.266 -99.200 -91.000 PHE 57 1.000 35.685 -48.916 130.730 -99.200 -91.000 TRP 58 1.040 30.150 -51.370 127.675 -99.200 -91.000 TRP6 58 1.020 30.855 -52.275 125.604 -99.200 -91.000 PHE 106 1.000 28.645 -51.351 105.001 -99.200 -91.000 PHE 119 1.000 25.175 -65.396 121.365 -99.200 -91.000 PHE 125 1.000 30.674 -55.795 129.942 -99.200 -91.000 PHE 131 1.000 28.388 -59.772 134.794 -99.200 -91.000 PHE 140 1.000 25.930 -71.848 128.565 -99.200 -91.000 PHE 148 1.000 19.686 -65.896 123.448 -99.200 -91.000 TYR 155 0.840 15.839 -59.522 115.385 -99.200 -91.000 TYR 163 0.840 5.994 -52.188 112.335 -99.200 -91.000 PHE 172 1.000 17.073 -48.843 121.954 -99.200 -91.000 PHE 182 1.000 13.975 -36.861 136.741 -99.200 -91.000 TYR 191 0.840 26.486 -36.753 142.269 -99.200 -91.000 TRP 193 1.040 17.136 -35.154 146.004 -99.200 -91.000 TRP6 193 1.020 15.989 -33.117 145.632 -99.200 -91.000 PHE 195 1.000 24.973 -27.590 146.900 -99.200 -91.000 TYR 208 0.840 28.067 -35.063 148.228 -99.200 -91.000 PHE 219 1.000 23.043 -31.538 129.375 -99.200 -91.000 TYR 224 0.840 28.070 -20.680 119.949 -99.200 -91.000 HIS 236 0.900 14.535 -11.505 99.505 -99.200 -91.000 TYR 246 0.840 22.916 -23.672 96.775 -99.200 -91.000 PHE 250 1.000 31.638 -28.066 109.365 -99.200 -91.000 TYR 252 0.840 22.401 -35.772 112.137 -99.200 -91.000 PHE 265 1.000 39.635 -43.444 121.790 -99.200 -91.000 TRP 271 1.040 38.008 -56.718 122.332 -99.200 -91.000 TRP6 271 1.020 39.005 -58.458 121.077 -99.200 -91.000 TYR 276 0.840 45.524 -56.950 133.998 -99.200 -91.000 HIS 285 0.900 51.675 -53.742 132.529 -99.200 -91.000 TYR 286 0.840 43.143 -52.705 131.245 -99.200 -91.000 TYR 297 0.840 47.446 -43.685 132.421 -99.200 -91.000 TYR 298 0.840 50.578 -42.660 127.469 -99.200 -91.000 TYR 303 0.840 33.252 -39.530 130.738 -99.200 -91.000 HIS 314 0.900 45.398 -39.932 130.296 -99.200 -91.000 TYR 318 0.840 40.442 -39.236 125.237 -99.200 -91.000 PHE 329 1.000 36.008 -44.860 113.872 -99.200 -91.000 PHE 332 1.000 38.703 -45.724 107.086 -99.200 -91.000 TRP 333 1.040 28.969 -41.661 107.213 -99.200 -91.000 TRP6 333 1.020 27.699 -43.448 108.085 -99.200 -91.000 PHE 358 1.000 13.384 -21.803 86.933 -99.200 -91.000 HIS 365 0.900 34.456 -26.184 90.282 -99.200 -91.000 TYR 370 0.840 34.043 -21.653 97.652 -99.200 -91.000 PHE 381 1.000 33.705 -28.014 116.531 -99.200 -91.000 PHE 384 1.000 39.101 -28.843 120.596 -99.200 -91.000 PHE 391 1.000 40.814 -33.150 127.836 -99.200 -91.000 TYR 409 0.840 17.357 -29.074 116.153 -99.200 -91.000 TYR 412 0.840 12.009 -29.250 116.866 -99.200 -91.000 HIS 424 0.900 -0.354 -30.739 100.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dknA1 LYS 2 HA 0.01 -0.08 0.21 -0.75 4.32 3.71 3dknA1 LYS 2 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 3dknA1 LYS 2 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 3dknA1 LYS 2 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 3dknA1 LYS 2 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 3dknA1 LYS 2 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3dknA1 LYS 2 HD3 0.01 0.00 0.01 -0.04 1.68 1.65 3dknA1 LYS 2 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3dknA1 LYS 2 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3dknA1 LYS 3 H 0.01 0.18 0.18 -0.55 8.42 8.23 3dknA1 LYS 3 HA 0.01 0.18 0.53 -0.75 4.32 4.29 3dknA1 LYS 3 HB2 0.01 -0.01 -0.13 -0.04 1.87 1.70 3dknA1 LYS 3 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 3dknA1 LYS 3 HG2 0.02 0.36 -0.11 -0.04 1.46 1.69 3dknA1 LYS 3 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.33 3dknA1 LYS 3 HD2 0.02 0.01 0.02 -0.04 1.69 1.71 3dknA1 LYS 3 HD3 0.02 -0.19 0.11 -0.04 1.68 1.57 3dknA1 LYS 3 HE2 0.02 -0.07 0.05 -0.04 2.99 2.95 3dknA1 LYS 3 HE3 0.02 -0.03 0.17 -0.04 2.99 3.11 3dknA1 LEU 4 H 0.01 0.23 0.10 -0.55 8.37 8.17 3dknA1 LEU 4 HA 0.01 0.09 0.39 -0.75 4.35 4.08 3dknA1 LEU 4 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 3dknA1 LEU 4 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 3dknA1 LEU 4 HG 0.02 0.00 0.12 -0.04 1.64 1.73 3dknA1 LEU 4 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 3dknA1 LEU 4 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 3dknA1 ILE 5 H 0.01 0.47 -1.20 -0.55 8.25 6.99 3dknA1 ILE 5 HA 0.01 0.04 0.22 -0.75 4.18 3.69 3dknA1 ILE 5 HB 0.01 0.06 0.04 -0.04 1.89 1.96 3dknA1 ILE 5 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 3dknA1 ILE 5 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.00 3dknA1 ILE 5 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 3dknA1 ILE 5 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 3dknA1 PRO 6 HA 0.01 0.11 0.43 -0.51 4.44 4.49 3dknA1 PRO 6 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 3dknA1 PRO 6 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3dknA1 PRO 6 HG2 0.01 -0.11 0.05 -0.04 2.03 1.94 3dknA1 PRO 6 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 3dknA1 PRO 6 HD2 0.01 -0.02 -0.22 -0.04 3.68 3.40 3dknA1 PRO 6 HD3 0.01 0.14 0.10 -0.04 3.65 3.87 3dknA1 ILE 7 H 0.01 0.16 0.02 -0.55 8.25 7.89 3dknA1 ILE 7 HA 0.01 0.08 0.42 -0.75 4.18 3.94 3dknA1 ILE 7 HB 0.02 0.05 0.05 -0.04 1.89 1.96 3dknA1 ILE 7 HG12 0.01 -0.05 0.09 -0.04 1.49 1.50 3dknA1 ILE 7 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 3dknA1 ILE 7 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 3dknA1 ILE 7 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3dknA1 LEU 8 H 0.01 0.37 -0.35 -0.55 8.37 7.86 3dknA1 LEU 8 HA 0.02 0.03 0.37 -0.75 4.35 4.01 3dknA1 LEU 8 HB2 0.01 0.01 -0.07 -0.04 1.64 1.56 3dknA1 LEU 8 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 3dknA1 LEU 8 HG 0.01 0.03 -0.03 -0.04 1.64 1.60 3dknA1 LEU 8 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 3dknA1 LEU 8 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 3dknA1 GLU 9 H 0.01 0.51 -0.27 -0.55 8.60 8.30 3dknA1 GLU 9 HA 0.01 0.06 0.49 -0.75 4.29 4.10 3dknA1 GLU 9 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 3dknA1 GLU 9 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 3dknA1 GLU 9 HG2 0.01 -0.07 0.01 -0.04 2.34 2.26 3dknA1 GLU 9 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 3dknA1 LYS 10 H 0.02 0.22 -0.53 -0.55 8.42 7.57 3dknA1 LYS 10 HA 0.02 0.03 0.55 -0.75 4.32 4.18 3dknA1 LYS 10 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 3dknA1 LYS 10 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 3dknA1 LYS 10 HG2 0.02 -0.07 0.01 -0.04 1.46 1.37 3dknA1 LYS 10 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 3dknA1 LYS 10 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 3dknA1 LYS 10 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3dknA1 LYS 10 HE2 0.02 0.00 0.02 -0.04 2.99 2.98 3dknA1 LYS 10 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 3dknA1 ILE 11 H 0.03 0.26 -0.24 -0.55 8.25 7.75 3dknA1 ILE 11 HA 0.06 -0.01 0.48 -0.75 4.18 3.95 3dknA1 ILE 11 HB 0.04 0.16 0.22 -0.04 1.89 2.27 3dknA1 ILE 11 HG12 0.05 -0.04 0.02 -0.04 1.49 1.47 3dknA1 ILE 11 HG13 0.03 0.11 0.04 -0.04 1.21 1.35 3dknA1 ILE 11 HG23 0.09 0.03 -0.10 -0.04 0.93 0.90 3dknA1 ILE 11 HD13 0.04 -0.03 0.01 -0.04 0.88 0.86 3dknA1 PRO 12 HA 0.06 0.02 0.30 -0.51 4.44 4.31 3dknA1 PRO 12 HB2 0.34 -0.03 0.01 -0.04 2.28 2.56 3dknA1 PRO 12 HB3 0.13 -0.01 0.14 -0.04 2.02 2.24 3dknA1 PRO 12 HG2 0.05 -0.05 0.10 -0.04 2.03 2.09 3dknA1 PRO 12 HG3 0.06 0.06 0.13 -0.04 2.03 2.24 3dknA1 PRO 12 HD2 0.11 -0.01 0.19 -0.04 3.68 3.93 3dknA1 PRO 12 HD3 0.05 0.37 0.43 -0.04 3.65 4.46 3dknA1 GLU 13 H 0.03 0.12 0.15 -0.55 8.60 8.36 3dknA1 GLU 13 HA -0.15 0.16 0.64 -0.75 4.29 4.18 3dknA1 GLU 13 HB2 -0.03 0.16 -0.11 -0.04 2.09 2.08 3dknA1 GLU 13 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 3dknA1 GLU 13 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 3dknA1 GLU 13 HG3 -0.06 -0.44 0.21 -0.04 2.34 2.01 3dknA1 VAL 14 H -0.08 0.21 0.11 -0.55 8.24 7.93 3dknA1 VAL 14 HA -0.06 0.18 1.06 -0.75 4.13 4.56 3dknA1 VAL 14 HB -0.08 0.03 -0.03 -0.04 2.12 1.99 3dknA1 VAL 14 HG13 -0.14 0.03 -0.22 -0.04 0.97 0.60 3dknA1 VAL 14 HG23 -0.21 -0.01 -0.23 -0.04 0.95 0.45 3dknA1 GLU 15 H 0.00 0.14 0.09 -0.55 8.60 8.29 3dknA1 GLU 15 HA 0.03 0.03 0.46 -0.75 4.29 4.05 3dknA1 GLU 15 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 3dknA1 GLU 15 HB3 0.07 -0.01 0.17 -0.04 1.99 2.18 3dknA1 GLU 15 HG2 0.05 0.04 -0.19 -0.04 2.34 2.20 3dknA1 GLU 15 HG3 0.06 -0.03 -0.05 -0.04 2.34 2.28 3dknA1 LEU 16 H 0.03 0.00 0.22 -0.55 8.37 8.08 3dknA1 LEU 16 HA 0.04 0.26 0.73 -0.75 4.35 4.62 3dknA1 LEU 16 HB2 -0.03 0.06 0.02 -0.04 1.64 1.65 3dknA1 LEU 16 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 3dknA1 LEU 16 HG -0.00 -0.08 0.17 -0.04 1.64 1.69 3dknA1 LEU 16 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 3dknA1 LEU 16 HD23 0.01 0.02 0.20 -0.04 0.89 1.07 3dknA1 PRO 17 HA -0.00 0.01 0.58 -0.51 4.44 4.51 3dknA1 PRO 17 HB2 -0.08 0.02 0.03 -0.04 2.28 2.21 3dknA1 PRO 17 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 3dknA1 PRO 17 HG2 -0.04 0.03 0.07 -0.04 2.03 2.04 3dknA1 PRO 17 HG3 0.08 0.01 -0.03 -0.04 2.03 2.05 3dknA1 PRO 17 HD2 -0.39 0.15 0.26 -0.04 3.68 3.66 3dknA1 PRO 17 HD3 0.04 0.56 0.45 -0.04 3.65 4.65 3dknA1 VAL 18 H -0.01 0.11 0.18 -0.55 8.24 7.97 3dknA1 VAL 18 HA -0.02 0.20 0.61 -0.75 4.13 4.15 3dknA1 VAL 18 HB -0.00 -0.06 0.07 -0.04 2.12 2.09 3dknA1 VAL 18 HG13 -0.01 -0.00 0.13 -0.04 0.97 1.05 3dknA1 VAL 18 HG23 -0.01 0.01 0.04 -0.04 0.95 0.96 3dknA1 LYS 19 H -0.02 -0.09 -0.53 -0.55 8.42 7.22 3dknA1 LYS 19 HA -0.00 0.10 0.44 -0.75 4.32 4.10 3dknA1 LYS 19 HB2 -0.00 0.04 -0.05 -0.04 1.87 1.82 3dknA1 LYS 19 HB3 0.01 -0.10 0.12 -0.04 1.79 1.78 3dknA1 LYS 19 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.34 3dknA1 LYS 19 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 3dknA1 LYS 19 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3dknA1 LYS 19 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 3dknA1 LYS 19 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3dknA1 LYS 19 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 3dknA1 GLU 20 H 0.01 0.08 0.09 -0.55 8.60 8.23 3dknA1 GLU 20 HA 0.00 0.17 0.61 -0.75 4.29 4.32 3dknA1 GLU 20 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 3dknA1 GLU 20 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 3dknA1 GLU 20 HG2 0.02 -0.12 -0.28 -0.04 2.34 1.92 3dknA1 GLU 20 HG3 0.02 0.06 -0.13 -0.04 2.34 2.25 3dknA1 ILE 21 H -0.00 0.31 0.05 -0.55 8.25 8.06 3dknA1 ILE 21 HA 0.03 0.11 0.80 -0.75 4.18 4.36 3dknA1 ILE 21 HB -0.01 0.01 0.03 -0.04 1.89 1.88 3dknA1 ILE 21 HG12 -0.08 0.10 -0.00 -0.04 1.49 1.46 3dknA1 ILE 21 HG13 -0.05 0.13 -0.04 -0.04 1.21 1.22 3dknA1 ILE 21 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.74 3dknA1 ILE 21 HD13 -0.01 -0.03 0.06 -0.04 0.88 0.86 3dknA1 THR 22 H 0.04 0.20 -0.05 -0.55 8.28 7.92 3dknA1 THR 22 HA 0.07 0.14 0.35 -0.75 4.39 4.20 3dknA1 THR 22 HB 0.08 -0.15 -0.01 -0.04 4.32 4.20 3dknA1 THR 22 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 3dknA1 PHE 23 H 0.21 0.23 0.15 -0.55 8.34 8.38 3dknA1 PHE 23 HA 0.02 0.14 0.35 -0.75 4.62 4.38 3dknA1 PHE 23 HB2 -0.00 0.12 0.08 -0.04 3.15 3.32 3dknA1 PHE 23 HB3 0.00 -0.09 0.13 -0.04 3.06 3.06 3dknA1 PHE 23 HD2 -0.00 -0.01 -0.16 -0.04 7.28 7.07 3dknA1 PHE 23 HE2 -0.01 0.00 0.00 -0.04 7.38 7.34 3dknA1 PHE 23 HZ -0.00 0.07 0.07 -0.04 7.32 7.42 3dknA1 LYS 24 H 0.21 0.11 -0.17 -0.55 8.42 8.03 3dknA1 LYS 24 HA 0.06 0.06 0.32 -0.75 4.32 4.00 3dknA1 LYS 24 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.86 3dknA1 LYS 24 HB3 0.04 0.04 -0.00 -0.04 1.79 1.82 3dknA1 LYS 24 HG2 0.13 0.03 0.04 -0.04 1.46 1.62 3dknA1 LYS 24 HG3 0.15 -0.03 0.06 -0.04 1.46 1.60 3dknA1 LYS 24 HD2 0.05 0.04 0.02 -0.04 1.69 1.75 3dknA1 LYS 24 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 3dknA1 LYS 24 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 3dknA1 LYS 24 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3dknA1 GLU 25 H 0.04 0.23 -0.52 -0.55 8.60 7.79 3dknA1 GLU 25 HA -0.04 0.03 0.59 -0.75 4.29 4.12 3dknA1 GLU 25 HB2 0.07 0.10 0.08 -0.04 2.09 2.29 3dknA1 GLU 25 HB3 0.11 0.07 -0.02 -0.04 1.99 2.11 3dknA1 GLU 25 HG2 -0.06 0.01 -0.00 -0.04 2.34 2.25 3dknA1 GLU 25 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.18 3dknA1 LYS 26 H 0.03 0.58 -0.01 -0.55 8.42 8.47 3dknA1 LYS 26 HA 0.19 0.47 0.58 -0.75 4.32 4.81 3dknA1 LYS 26 HB2 -0.12 0.00 0.07 -0.04 1.87 1.78 3dknA1 LYS 26 HB3 -0.07 -0.10 -0.29 -0.04 1.79 1.29 3dknA1 LYS 26 HG2 0.01 0.05 -0.28 -0.04 1.46 1.20 3dknA1 LYS 26 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 3dknA1 LYS 26 HD2 0.01 -0.12 -0.09 -0.04 1.69 1.44 3dknA1 LYS 26 HD3 -0.03 0.14 -0.07 -0.04 1.68 1.68 3dknA1 LYS 26 HE2 -0.03 0.04 -0.11 -0.04 2.99 2.85 3dknA1 LYS 26 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 3dknA1 LEU 27 H -0.16 0.60 -0.28 -0.55 8.37 7.99 3dknA1 LEU 27 HA -0.12 -0.02 0.38 -0.75 4.35 3.84 3dknA1 LEU 27 HB2 -0.28 0.19 0.07 -0.04 1.64 1.58 3dknA1 LEU 27 HB3 -0.09 0.02 0.05 -0.04 1.64 1.57 3dknA1 LEU 27 HG -0.32 -0.01 -0.02 -0.04 1.64 1.24 3dknA1 LEU 27 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 3dknA1 LEU 27 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3dknA1 LYS 28 H -0.04 0.58 0.02 -0.55 8.42 8.43 3dknA1 LYS 28 HA -0.02 -0.05 0.33 -0.75 4.32 3.83 3dknA1 LYS 28 HB2 -0.11 0.07 0.17 -0.04 1.87 1.95 3dknA1 LYS 28 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.63 3dknA1 LYS 28 HG2 -0.04 -0.08 0.07 -0.04 1.46 1.36 3dknA1 LYS 28 HG3 -0.03 0.22 0.23 -0.04 1.46 1.83 3dknA1 LYS 28 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.48 3dknA1 LYS 28 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.52 3dknA1 LYS 28 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 3dknA1 LYS 28 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3dknA1 TRP 29 H 0.18 0.64 -0.48 -0.55 7.97 7.77 3dknA1 TRP 29 HA 0.03 -0.03 0.39 -0.75 4.62 4.26 3dknA1 TRP 29 HB2 0.03 0.30 0.23 -0.04 3.23 3.74 3dknA1 TRP 29 HB3 0.05 -0.12 -0.15 -0.04 3.23 2.97 3dknA1 TRP 29 HD1 0.09 0.10 -0.06 -0.04 7.22 7.31 3dknA1 TRP 29 HE1 0.35 -0.04 0.00 -0.04 10.20 10.47 3dknA1 TRP 29 HE3 0.03 -0.07 -0.01 -0.04 7.59 7.49 3dknA1 TRP 29 HZ2 0.14 -0.01 -0.01 -0.04 7.44 7.52 3dknA1 TRP 29 HZ3 -0.02 -0.04 -0.04 -0.04 7.13 7.00 3dknA1 TRP 29 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.05 3dknA1 THR 30 H 0.22 0.61 0.09 -0.55 8.28 8.65 3dknA1 THR 30 HA 0.08 -0.05 0.38 -0.75 4.39 4.04 3dknA1 THR 30 HB 0.02 0.15 0.24 -0.04 4.32 4.69 3dknA1 THR 30 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 3dknA1 GLY 31 H 0.07 0.57 -0.21 -0.55 8.43 8.32 3dknA1 GLY 31 HA2 0.08 -0.07 0.30 -0.51 4.01 3.81 3dknA1 GLY 31 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 3dknA1 ILE 32 H 0.14 0.67 -0.14 -0.55 8.25 8.37 3dknA1 ILE 32 HA 0.10 -0.04 0.49 -0.75 4.18 3.97 3dknA1 ILE 32 HB 0.06 0.08 0.18 -0.04 1.89 2.17 3dknA1 ILE 32 HG12 0.08 -0.01 0.02 -0.04 1.49 1.54 3dknA1 ILE 32 HG13 0.14 -0.06 0.00 -0.04 1.21 1.25 3dknA1 ILE 32 HG23 0.40 0.16 0.01 -0.04 0.93 1.46 3dknA1 ILE 32 HD13 0.04 -0.02 0.06 -0.04 0.88 0.92 3dknA1 VAL 33 H 0.20 0.53 -0.07 -0.55 8.24 8.35 3dknA1 VAL 33 HA 0.20 -0.01 0.38 -0.75 4.13 3.94 3dknA1 VAL 33 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 3dknA1 VAL 33 HG13 0.18 -0.01 0.00 -0.04 0.97 1.11 3dknA1 VAL 33 HG23 0.12 0.06 0.07 -0.04 0.95 1.15 3dknA1 LEU 34 H 0.14 0.58 -0.02 -0.55 8.37 8.53 3dknA1 LEU 34 HA 0.18 -0.04 0.30 -0.75 4.35 4.04 3dknA1 LEU 34 HB2 0.12 -0.02 0.02 -0.04 1.64 1.72 3dknA1 LEU 34 HB3 0.19 0.19 0.14 -0.04 1.64 2.12 3dknA1 LEU 34 HG 0.88 -0.01 -0.26 -0.04 1.64 2.20 3dknA1 LEU 34 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 3dknA1 LEU 34 HD23 0.16 -0.00 -0.05 -0.04 0.89 0.95 3dknA1 VAL 35 H 0.23 0.58 -0.20 -0.55 8.24 8.30 3dknA1 VAL 35 HA 0.57 -0.02 0.45 -0.75 4.13 4.39 3dknA1 VAL 35 HB 0.14 0.08 0.14 -0.04 2.12 2.45 3dknA1 VAL 35 HG13 0.10 -0.03 -0.06 -0.04 0.97 0.94 3dknA1 VAL 35 HG23 0.09 0.10 0.06 -0.04 0.95 1.17 3dknA1 LEU 36 H 0.19 0.61 0.05 -0.55 8.37 8.67 3dknA1 LEU 36 HA 0.11 -0.06 0.38 -0.75 4.35 4.02 3dknA1 LEU 36 HB2 0.15 0.15 0.15 -0.04 1.64 2.05 3dknA1 LEU 36 HB3 0.09 -0.07 0.05 -0.04 1.64 1.67 3dknA1 LEU 36 HG 0.12 0.14 0.12 -0.04 1.64 1.99 3dknA1 LEU 36 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.98 3dknA1 LEU 36 HD23 0.08 -0.03 0.04 -0.04 0.89 0.93 3dknA1 TYR 37 H 0.28 0.47 -0.70 -0.55 8.29 7.78 3dknA1 TYR 37 HA -0.13 -0.04 0.39 -0.75 4.56 4.02 3dknA1 TYR 37 HB2 0.04 -0.04 0.04 -0.04 3.06 3.06 3dknA1 TYR 37 HB3 -0.19 0.44 0.22 -0.04 2.98 3.40 3dknA1 TYR 37 HD2 -1.02 -0.01 -0.12 -0.04 7.15 5.95 3dknA1 TYR 37 HE2 -0.47 -0.02 -0.04 -0.04 6.85 6.28 3dknA1 PHE 38 H 0.33 0.40 0.08 -0.55 8.34 8.60 3dknA1 PHE 38 HA 0.05 0.02 0.36 -0.75 4.62 4.29 3dknA1 PHE 38 HB2 0.09 0.05 0.14 -0.04 3.15 3.38 3dknA1 PHE 38 HB3 0.08 -0.04 -0.02 -0.04 3.06 3.03 3dknA1 PHE 38 HD2 0.14 0.03 0.03 -0.04 7.28 7.43 3dknA1 PHE 38 HE2 0.10 -0.06 -0.13 -0.04 7.38 7.26 3dknA1 PHE 38 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.26 3dknA1 ILE 39 H 0.19 0.51 -0.15 -0.55 8.25 8.24 3dknA1 ILE 39 HA 0.08 -0.01 0.33 -0.75 4.18 3.82 3dknA1 ILE 39 HB 0.05 0.14 0.14 -0.04 1.89 2.19 3dknA1 ILE 39 HG12 0.13 0.22 -0.05 -0.04 1.49 1.76 3dknA1 ILE 39 HG13 0.08 -0.04 -0.03 -0.04 1.21 1.17 3dknA1 ILE 39 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3dknA1 ILE 39 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 3dknA1 MET 40 H -0.04 0.52 -0.13 -0.55 8.47 8.28 3dknA1 MET 40 HA -0.04 -0.02 0.45 -0.75 4.52 4.16 3dknA1 MET 40 HB2 -0.20 0.12 0.08 -0.04 2.15 2.11 3dknA1 MET 40 HB3 -0.11 -0.09 -0.15 -0.04 2.03 1.63 3dknA1 MET 40 HG2 -0.03 -0.08 0.03 -0.04 2.63 2.51 3dknA1 MET 40 HG3 -0.03 0.19 0.11 -0.04 2.56 2.79 3dknA1 MET 40 HE3 -0.07 -0.02 -0.00 -0.04 2.10 1.97 3dknA1 GLY 41 H -0.27 0.67 -0.07 -0.55 8.43 8.21 3dknA1 GLY 41 HA2 -0.19 -0.12 0.19 -0.51 4.01 3.39 3dknA1 GLY 41 HA3 -0.25 0.04 0.25 -0.51 4.01 3.54 3dknA1 CYS 42 H -0.02 0.24 -0.90 -0.55 8.50 7.28 3dknA1 CYS 42 HA 0.02 0.07 0.76 -0.75 4.58 4.67 3dknA1 CYS 42 HB2 0.04 -0.12 -0.01 -0.04 2.97 2.84 3dknA1 CYS 42 HB3 0.07 -0.04 -0.02 -0.04 2.97 2.94 3dknA1 ILE 43 H 0.01 0.55 0.24 -0.55 8.25 8.50 3dknA1 ILE 43 HA 0.02 -0.08 0.42 -0.75 4.18 3.78 3dknA1 ILE 43 HB -0.00 -0.05 0.18 -0.04 1.89 1.98 3dknA1 ILE 43 HG12 0.01 0.45 0.18 -0.04 1.49 2.10 3dknA1 ILE 43 HG13 0.01 -0.09 0.01 -0.04 1.21 1.10 3dknA1 ILE 43 HG23 0.02 0.04 -0.01 -0.04 0.93 0.93 3dknA1 ILE 43 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 3dknA1 ASP 44 H 0.03 0.00 0.21 -0.55 8.40 8.09 3dknA1 ASP 44 HA 0.03 0.28 0.72 -0.75 4.63 4.91 3dknA1 ASP 44 HB2 0.04 -0.13 0.07 -0.04 2.71 2.65 3dknA1 ASP 44 HB3 0.04 0.09 0.11 -0.04 2.70 2.90 3dknA1 VAL 45 H 0.07 0.52 0.21 -0.55 8.24 8.48 3dknA1 VAL 45 HA 0.04 0.04 0.50 -0.75 4.13 3.96 3dknA1 VAL 45 HB -0.01 -0.01 -0.11 -0.04 2.12 1.95 3dknA1 VAL 45 HG13 0.05 -0.02 -0.35 -0.04 0.97 0.61 3dknA1 VAL 45 HG23 0.14 0.06 -0.06 -0.04 0.95 1.04 3dknA1 TYR 46 H 0.13 0.11 0.10 -0.55 8.29 8.07 3dknA1 TYR 46 HA -0.02 0.04 0.38 -0.75 4.56 4.21 3dknA1 TYR 46 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 3dknA1 TYR 46 HB3 -0.05 -0.02 0.17 -0.04 2.98 3.04 3dknA1 TYR 46 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 3dknA1 TYR 46 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.75 3dknA1 THR 47 H -0.17 0.27 0.12 -0.55 8.28 7.95 3dknA1 THR 47 HA -0.41 -0.03 0.56 -0.75 4.39 3.75 3dknA1 THR 47 HB -0.06 0.16 -0.12 -0.04 4.32 4.26 3dknA1 THR 47 HG23 -0.09 -0.03 -0.16 -0.04 1.22 0.90 3dknA1 ALA 48 H -0.29 0.12 0.09 -0.55 8.40 7.77 3dknA1 ALA 48 HA -0.10 0.09 0.38 -0.75 4.34 3.95 3dknA1 ALA 48 HB3 -0.09 0.00 0.10 -0.04 1.41 1.38 3dknA1 GLY 49 H -0.08 0.02 -0.27 -0.55 8.43 7.56 3dknA1 GLY 49 HA2 -0.02 0.03 0.49 -0.51 4.01 4.00 3dknA1 GLY 49 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 3dknA1 ALA 50 H -0.02 0.47 0.36 -0.55 8.40 8.68 3dknA1 ALA 50 HA 0.00 0.11 0.32 -0.75 4.34 4.01 3dknA1 ALA 50 HB3 -0.00 -0.02 0.15 -0.04 1.41 1.50 3dknA1 GLN 51 H 0.00 -0.09 -0.97 -0.55 8.47 6.86 3dknA1 GLN 51 HA -0.00 0.11 0.82 -0.75 4.36 4.53 3dknA1 GLN 51 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 3dknA1 GLN 51 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.96 3dknA1 GLN 51 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.35 3dknA1 GLN 51 HG3 -0.00 -0.09 -0.14 -0.04 2.39 2.11 3dknA1 GLN 51 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 3dknA1 GLN 51 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 3dknA1 ILE 52 H -0.02 0.19 0.19 -0.55 8.25 8.06 3dknA1 ILE 52 HA -0.03 0.37 0.90 -0.75 4.18 4.66 3dknA1 ILE 52 HB -0.09 -0.03 0.06 -0.04 1.89 1.79 3dknA1 ILE 52 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 3dknA1 ILE 52 HG13 0.04 0.15 -0.26 -0.04 1.21 1.09 3dknA1 ILE 52 HG23 -0.27 -0.05 0.06 -0.04 0.93 0.63 3dknA1 ILE 52 HD13 -0.00 -0.06 -0.14 -0.04 0.88 0.64 3dknA1 PRO 53 HA -0.02 -0.02 0.38 -0.51 4.44 4.26 3dknA1 PRO 53 HB2 -0.04 0.10 0.10 -0.04 2.28 2.40 3dknA1 PRO 53 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 3dknA1 PRO 53 HG2 -0.02 0.02 -0.15 -0.04 2.03 1.84 3dknA1 PRO 53 HG3 -0.01 -0.01 -0.11 -0.04 2.03 1.86 3dknA1 PRO 53 HD2 -0.13 0.17 -0.33 -0.04 3.68 3.35 3dknA1 PRO 53 HD3 -0.03 0.39 -0.19 -0.04 3.65 3.78 3dknA1 ALA 54 H -0.03 0.26 0.33 -0.55 8.40 8.41 3dknA1 ALA 54 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 3dknA1 ALA 54 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3dknA1 ILE 55 H 0.00 0.23 0.28 -0.55 8.25 8.21 3dknA1 ILE 55 HA -0.28 0.22 0.52 -0.75 4.18 3.88 3dknA1 ILE 55 HB -0.02 -0.09 -0.16 -0.04 1.89 1.58 3dknA1 ILE 55 HG12 -0.08 0.33 -0.36 -0.04 1.49 1.34 3dknA1 ILE 55 HG13 -0.03 -0.18 -0.56 -0.04 1.21 0.40 3dknA1 ILE 55 HG23 -0.12 -0.04 0.09 -0.04 0.93 0.81 3dknA1 ILE 55 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3dknA1 PHE 56 H -0.23 0.15 0.09 -0.55 8.34 7.80 3dknA1 PHE 56 HA -0.37 0.24 0.73 -0.75 4.62 4.47 3dknA1 PHE 56 HB2 -0.41 -0.10 0.26 -0.04 3.15 2.86 3dknA1 PHE 56 HB3 -1.81 -0.03 0.08 -0.04 3.06 1.26 3dknA1 PHE 56 HD2 -0.34 -0.01 -0.25 -0.04 7.28 6.64 3dknA1 PHE 56 HE2 -0.57 0.06 -0.09 -0.04 7.38 6.74 3dknA1 PHE 56 HZ -0.34 0.17 -0.26 -0.04 7.32 6.85 3dknA1 GLU 57 H 0.03 0.40 -0.03 -0.55 8.60 8.46 3dknA1 GLU 57 HA 0.07 -0.02 0.43 -0.75 4.29 4.02 3dknA1 GLU 57 HB2 0.14 0.02 0.12 -0.04 2.09 2.32 3dknA1 GLU 57 HB3 0.09 0.01 0.06 -0.04 1.99 2.10 3dknA1 GLU 57 HG2 0.14 -0.02 0.13 -0.04 2.34 2.54 3dknA1 GLU 57 HG3 0.13 0.07 0.13 -0.04 2.34 2.63 3dknA1 PHE 58 H -0.02 0.29 0.24 -0.55 8.34 8.30 3dknA1 PHE 58 HA 0.11 0.05 0.35 -0.75 4.62 4.37 3dknA1 PHE 58 HB2 0.10 -0.01 0.01 -0.04 3.15 3.21 3dknA1 PHE 58 HB3 0.02 0.28 -0.04 -0.04 3.06 3.28 3dknA1 PHE 58 HD2 0.20 0.07 -0.36 -0.04 7.28 7.15 3dknA1 PHE 58 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.28 3dknA1 PHE 58 HZ -0.72 0.11 -0.15 -0.04 7.32 6.52 3dknA1 TRP 59 H 0.05 0.25 0.19 -0.55 7.97 7.90 3dknA1 TRP 59 HA 0.32 0.17 0.63 -0.75 4.62 4.98 3dknA1 TRP 59 HB2 0.52 0.09 0.04 -0.04 3.23 3.85 3dknA1 TRP 59 HB3 0.09 0.00 0.17 -0.04 3.23 3.45 3dknA1 TRP 59 HD1 0.16 -0.11 -0.16 -0.04 7.22 7.06 3dknA1 TRP 59 HE1 -0.14 0.15 -0.07 -0.04 10.20 10.10 3dknA1 TRP 59 HE3 0.36 0.05 -0.08 -0.04 7.59 7.88 3dknA1 TRP 59 HZ2 -0.08 0.16 0.07 -0.04 7.44 7.55 3dknA1 TRP 59 HZ3 0.25 0.01 -0.16 -0.04 7.13 7.20 3dknA1 TRP 59 HH2 0.13 -0.01 -0.11 -0.04 7.19 7.17 3dknA1 GLN 60 H 0.27 0.14 0.09 -0.55 8.47 8.42 3dknA1 GLN 60 HA 0.08 0.02 0.19 -0.75 4.36 3.90 3dknA1 GLN 60 HB2 0.12 -0.11 0.08 -0.04 2.15 2.20 3dknA1 GLN 60 HB3 0.08 0.09 -0.10 -0.04 2.02 2.06 3dknA1 GLN 60 HG2 0.17 -0.09 0.06 -0.04 2.40 2.50 3dknA1 GLN 60 HG3 0.17 0.06 0.14 -0.04 2.39 2.72 3dknA1 GLN 60 HE21 0.06 0.08 -0.04 -0.04 6.97 7.03 3dknA1 GLN 60 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.65 3dknA1 THR 61 H 0.11 0.07 -0.20 -0.55 8.28 7.71 3dknA1 THR 61 HA 0.04 0.10 0.26 -0.75 4.39 4.03 3dknA1 THR 61 HB 0.15 -0.06 0.01 -0.04 4.32 4.37 3dknA1 THR 61 HG23 0.03 0.02 -0.02 -0.04 1.22 1.20 3dknA1 ILE 62 H 0.04 0.00 -0.12 -0.55 8.25 7.62 3dknA1 ILE 62 HA -0.06 -0.02 0.31 -0.75 4.18 3.66 3dknA1 ILE 62 HB -0.09 0.06 0.02 -0.04 1.89 1.84 3dknA1 ILE 62 HG12 0.01 0.06 -0.16 -0.04 1.49 1.36 3dknA1 ILE 62 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.06 3dknA1 ILE 62 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.58 3dknA1 ILE 62 HD13 0.11 0.08 0.02 -0.04 0.88 1.05 3dknA1 THR 63 H -0.34 0.52 -0.23 -0.55 8.28 7.68 3dknA1 THR 63 HA -0.37 -0.05 0.34 -0.75 4.39 3.57 3dknA1 THR 63 HB -0.97 0.07 -0.11 -0.04 4.32 3.26 3dknA1 THR 63 HG23 -0.41 -0.14 -0.05 -0.04 1.22 0.58 3dknA1 ALA 64 H -0.10 0.96 -0.49 -0.55 8.40 8.23 3dknA1 ALA 64 HA 0.01 -0.12 0.23 -0.75 4.34 3.70 3dknA1 ALA 64 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 3dknA1 SER 65 H -0.01 -0.05 -0.37 -0.55 8.46 7.48 3dknA1 SER 65 HA -0.05 0.15 0.87 -0.75 4.49 4.70 3dknA1 SER 65 HB2 -0.03 0.60 0.07 -0.04 3.95 4.56 3dknA1 SER 65 HB3 -0.04 -0.03 -0.12 -0.04 3.93 3.69 3dknA1 ARG 66 H 0.07 0.12 -0.15 -0.55 8.46 7.94 3dknA1 ARG 66 HA 0.05 -0.11 0.31 -0.75 4.34 3.84 3dknA1 ARG 66 HB2 -0.00 0.34 0.66 -0.04 1.90 2.86 3dknA1 ARG 66 HB3 -0.05 -0.07 -0.13 -0.04 1.80 1.51 3dknA1 ARG 66 HG2 -0.00 -0.00 -0.29 -0.04 1.67 1.34 3dknA1 ARG 66 HG3 0.02 -0.12 0.01 -0.04 1.67 1.53 3dknA1 ARG 66 HD2 -0.02 0.80 0.18 -0.04 3.22 4.14 3dknA1 ARG 66 HD3 0.01 -0.09 0.01 -0.04 3.22 3.11 3dknA1 ILE 67 H 0.05 0.05 0.14 -0.55 8.25 7.94 3dknA1 ILE 67 HA 0.02 0.03 0.64 -0.75 4.18 4.11 3dknA1 ILE 67 HB -0.14 0.02 0.16 -0.04 1.89 1.89 3dknA1 ILE 67 HG12 0.26 0.18 0.10 -0.04 1.49 1.99 3dknA1 ILE 67 HG13 0.14 -0.14 0.15 -0.04 1.21 1.32 3dknA1 ILE 67 HG23 -0.28 0.04 0.00 -0.04 0.93 0.65 3dknA1 ILE 67 HD13 -0.27 -0.06 0.12 -0.04 0.88 0.63 3dknA1 GLY 68 H 0.01 0.10 0.23 -0.55 8.43 8.22 3dknA1 GLY 68 HA2 0.08 -0.00 0.36 -0.51 4.01 3.94 3dknA1 GLY 68 HA3 -0.02 0.23 0.77 -0.51 4.01 4.48 3dknA1 THR 69 H 0.02 0.20 -0.11 -0.55 8.28 7.84 3dknA1 THR 69 HA 0.02 0.29 0.98 -0.75 4.39 4.92 3dknA1 THR 69 HB -0.03 0.33 -0.08 -0.04 4.32 4.49 3dknA1 THR 69 HG23 -0.01 0.20 -0.28 -0.04 1.22 1.09 3dknA1 LEU 70 H -0.02 0.74 0.07 -0.55 8.37 8.61 3dknA1 LEU 70 HA -0.01 -0.02 0.22 -0.75 4.35 3.79 3dknA1 LEU 70 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 3dknA1 LEU 70 HB3 -0.04 -0.06 0.11 -0.04 1.64 1.61 3dknA1 LEU 70 HG -0.01 -0.08 -0.01 -0.04 1.64 1.51 3dknA1 LEU 70 HD13 0.01 0.06 -0.35 -0.04 0.93 0.61 3dknA1 LEU 70 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3dknA1 ILE 71 H -0.07 0.13 -1.18 -0.55 8.25 6.59 3dknA1 ILE 71 HA -0.10 0.14 0.75 -0.75 4.18 4.21 3dknA1 ILE 71 HB -0.23 -0.07 0.12 -0.04 1.89 1.66 3dknA1 ILE 71 HG12 -0.16 0.04 -0.49 -0.04 1.49 0.84 3dknA1 ILE 71 HG13 -0.16 0.04 -0.40 -0.04 1.21 0.66 3dknA1 ILE 71 HG23 -0.26 0.01 -0.31 -0.04 0.93 0.33 3dknA1 ILE 71 HD13 -0.53 -0.01 -0.01 -0.04 0.88 0.30 3dknA1 THR 72 H -0.02 0.71 0.02 -0.55 8.28 8.44 3dknA1 THR 72 HA 0.00 0.30 0.08 -0.75 4.39 4.02 3dknA1 THR 72 HB 0.04 0.02 0.03 -0.04 4.32 4.37 3dknA1 THR 72 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 3dknA1 LEU 73 H -0.05 -0.01 -0.76 -0.55 8.37 7.00 3dknA1 LEU 73 HA -0.01 0.16 0.82 -0.75 4.35 4.56 3dknA1 LEU 73 HB2 -0.10 -0.08 -0.14 -0.04 1.64 1.29 3dknA1 LEU 73 HB3 -0.01 0.08 -0.08 -0.04 1.64 1.59 3dknA1 LEU 73 HG 0.18 -0.01 0.01 -0.04 1.64 1.79 3dknA1 LEU 73 HD13 -0.44 -0.00 -0.15 -0.04 0.93 0.30 3dknA1 LEU 73 HD23 -0.02 -0.05 0.01 -0.04 0.89 0.79 3dknA1 GLY 74 H -0.03 0.08 -0.06 -0.55 8.43 7.87 3dknA1 GLY 74 HA2 -0.08 0.03 0.35 -0.51 4.01 3.80 3dknA1 GLY 74 HA3 -0.05 0.21 0.33 -0.51 4.01 3.98 3dknA1 ILE 75 H -0.05 0.45 0.13 -0.55 8.25 8.23 3dknA1 ILE 75 HA 0.01 -0.02 0.37 -0.75 4.18 3.79 3dknA1 ILE 75 HB -0.05 0.15 -0.03 -0.04 1.89 1.92 3dknA1 ILE 75 HG12 0.04 0.22 0.03 -0.04 1.49 1.75 3dknA1 ILE 75 HG13 0.14 -0.05 -0.02 -0.04 1.21 1.24 3dknA1 ILE 75 HG23 0.01 -0.05 -0.04 -0.04 0.93 0.82 3dknA1 ILE 75 HD13 0.19 -0.03 -0.07 -0.04 0.88 0.93 3dknA1 GLY 76 H -0.16 0.25 -0.49 -0.55 8.43 7.49 3dknA1 GLY 76 HA2 -0.38 -0.06 0.27 -0.51 4.01 3.33 3dknA1 GLY 76 HA3 -0.16 0.17 0.27 -0.51 4.01 3.78 3dknA1 PRO 77 HA 0.18 0.02 0.42 -0.51 4.44 4.55 3dknA1 PRO 77 HB2 0.06 -0.07 0.07 -0.04 2.28 2.30 3dknA1 PRO 77 HB3 0.10 0.05 -0.28 -0.04 2.02 1.84 3dknA1 PRO 77 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 3dknA1 PRO 77 HG3 0.15 0.04 0.02 -0.04 2.03 2.20 3dknA1 PRO 77 HD2 0.05 0.27 -0.11 -0.04 3.68 3.85 3dknA1 PRO 77 HD3 0.17 0.26 -0.03 -0.04 3.65 4.01 3dknA1 ILE 78 H 0.05 0.21 -0.05 -0.55 8.25 7.91 3dknA1 ILE 78 HA 0.05 -0.02 0.30 -0.75 4.18 3.75 3dknA1 ILE 78 HB 0.04 0.12 0.02 -0.04 1.89 2.03 3dknA1 ILE 78 HG12 0.05 -0.00 0.06 -0.04 1.49 1.56 3dknA1 ILE 78 HG13 0.04 0.07 0.08 -0.04 1.21 1.36 3dknA1 ILE 78 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 3dknA1 ILE 78 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.88 3dknA1 VAL 79 H 0.02 0.50 -0.51 -0.55 8.24 7.70 3dknA1 VAL 79 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 3dknA1 VAL 79 HB -0.03 0.12 0.02 -0.04 2.12 2.19 3dknA1 VAL 79 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 3dknA1 VAL 79 HG23 -0.05 0.08 -0.16 -0.04 0.95 0.78 3dknA1 THR 80 H 0.08 0.67 0.11 -0.55 8.28 8.59 3dknA1 THR 80 HA 0.10 -0.03 0.32 -0.75 4.39 4.03 3dknA1 THR 80 HB 0.14 -0.10 0.18 -0.04 4.32 4.51 3dknA1 THR 80 HG23 0.16 -0.03 0.01 -0.04 1.22 1.32 3dknA1 ALA 81 H 0.08 0.55 -0.12 -0.55 8.40 8.37 3dknA1 ALA 81 HA 0.05 -0.07 0.27 -0.75 4.34 3.83 3dknA1 ALA 81 HB3 0.04 0.03 -0.06 -0.04 1.41 1.37 3dknA1 GLY 82 H 0.05 0.57 -0.11 -0.55 8.43 8.39 3dknA1 GLY 82 HA2 0.03 -0.09 0.35 -0.51 4.01 3.80 3dknA1 GLY 82 HA3 0.09 0.05 0.31 -0.51 4.01 3.96 3dknA1 ILE 83 H 0.09 0.69 -0.44 -0.55 8.25 8.04 3dknA1 ILE 83 HA 0.22 -0.06 0.32 -0.75 4.18 3.91 3dknA1 ILE 83 HB 0.09 0.20 0.20 -0.04 1.89 2.34 3dknA1 ILE 83 HG12 0.13 -0.13 -0.04 -0.04 1.49 1.41 3dknA1 ILE 83 HG13 0.09 0.60 -0.02 -0.04 1.21 1.83 3dknA1 ILE 83 HG23 0.23 -0.05 -0.13 -0.04 0.93 0.94 3dknA1 ILE 83 HD13 0.09 -0.07 -0.22 -0.04 0.88 0.63 3dknA1 ILE 84 H 0.05 0.50 0.03 -0.55 8.25 8.27 3dknA1 ILE 84 HA -0.02 0.01 0.40 -0.75 4.18 3.82 3dknA1 ILE 84 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 3dknA1 ILE 84 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.40 3dknA1 ILE 84 HG13 0.03 0.29 0.07 -0.04 1.21 1.57 3dknA1 ILE 84 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3dknA1 ILE 84 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 3dknA1 MET 85 H 0.02 0.47 -0.02 -0.55 8.47 8.39 3dknA1 MET 85 HA 0.07 -0.08 0.36 -0.75 4.52 4.11 3dknA1 MET 85 HB2 0.04 0.14 0.14 -0.04 2.15 2.42 3dknA1 MET 85 HB3 -0.13 -0.02 0.02 -0.04 2.03 1.86 3dknA1 MET 85 HG2 -0.08 0.18 -0.03 -0.04 2.63 2.66 3dknA1 MET 85 HG3 -0.35 0.01 0.03 -0.04 2.56 2.20 3dknA1 MET 85 HE3 -0.32 0.01 0.09 -0.04 2.10 1.83 3dknA1 GLN 86 H 0.19 0.59 -0.15 -0.55 8.47 8.56 3dknA1 GLN 86 HA 0.25 0.03 0.22 -0.75 4.36 4.10 3dknA1 GLN 86 HB2 0.15 0.12 -0.01 -0.04 2.15 2.37 3dknA1 GLN 86 HB3 0.24 -0.04 -0.03 -0.04 2.02 2.15 3dknA1 GLN 86 HG2 0.31 0.35 0.10 -0.04 2.40 3.12 3dknA1 GLN 86 HG3 0.39 -0.09 -0.08 -0.04 2.39 2.57 3dknA1 GLN 86 HE21 0.32 -0.01 -0.03 -0.04 6.97 7.22 3dknA1 GLN 86 HE22 0.51 0.00 -0.19 -0.04 7.69 7.96 3dknA1 LEU 87 H -0.03 0.39 -0.64 -0.55 8.37 7.54 3dknA1 LEU 87 HA -0.53 -0.02 0.54 -0.75 4.35 3.59 3dknA1 LEU 87 HB2 -0.09 0.22 0.37 -0.04 1.64 2.11 3dknA1 LEU 87 HB3 -0.14 -0.14 0.01 -0.04 1.64 1.33 3dknA1 LEU 87 HG -0.25 0.15 0.01 -0.04 1.64 1.52 3dknA1 LEU 87 HD13 -0.10 -0.05 -0.10 -0.04 0.93 0.65 3dknA1 LEU 87 HD23 -0.40 -0.03 0.01 -0.04 0.89 0.43 3dknA1 LEU 88 H 0.01 0.63 0.11 -0.55 8.37 8.58 3dknA1 LEU 88 HA 0.01 0.01 0.45 -0.75 4.35 4.07 3dknA1 LEU 88 HB2 0.07 -0.09 0.20 -0.04 1.64 1.78 3dknA1 LEU 88 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 3dknA1 LEU 88 HG 0.01 0.15 -0.08 -0.04 1.64 1.68 3dknA1 LEU 88 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 3dknA1 LEU 88 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 3dknA1 VAL 89 H 0.14 0.25 0.09 -0.55 8.24 8.17 3dknA1 VAL 89 HA 0.07 -0.01 0.09 -0.75 4.13 3.53 3dknA1 VAL 89 HB 0.25 0.11 -0.14 -0.04 2.12 2.29 3dknA1 VAL 89 HG13 -0.17 -0.01 0.06 -0.04 0.97 0.81 3dknA1 VAL 89 HG23 0.37 -0.01 0.05 -0.04 0.95 1.33 3dknA1 GLY 90 H 0.12 -0.01 -2.01 -0.55 8.43 5.99 3dknA1 GLY 90 HA2 0.27 0.08 0.87 -0.51 4.01 4.72 3dknA1 GLY 90 HA3 0.61 0.42 0.36 -0.51 4.01 4.89 3dknA1 SER 91 H 0.20 0.66 0.22 -0.55 8.46 8.99 3dknA1 SER 91 HA 0.28 0.10 0.61 -0.75 4.49 4.73 3dknA1 SER 91 HB2 0.13 -0.07 0.28 -0.04 3.95 4.25 3dknA1 SER 91 HB3 0.31 0.01 0.20 -0.04 3.93 4.41 3dknA1 GLY 92 H 0.10 0.31 -1.16 -0.55 8.43 7.13 3dknA1 GLY 92 HA2 0.03 0.00 0.20 -0.51 4.01 3.73 3dknA1 GLY 92 HA3 0.02 0.07 0.28 -0.51 4.01 3.88 3dknA1 ILE 93 H 0.05 0.29 -1.09 -0.55 8.25 6.95 3dknA1 ILE 93 HA 0.02 0.02 0.29 -0.75 4.18 3.76 3dknA1 ILE 93 HB 0.03 -0.00 -0.01 -0.04 1.89 1.87 3dknA1 ILE 93 HG12 0.02 -0.03 0.07 -0.04 1.49 1.51 3dknA1 ILE 93 HG13 0.04 0.14 0.08 -0.04 1.21 1.43 3dknA1 ILE 93 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 3dknA1 ILE 93 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 3dknA1 ILE 94 H 0.04 0.05 -1.09 -0.55 8.25 6.71 3dknA1 ILE 94 HA 0.02 0.16 0.72 -0.75 4.18 4.33 3dknA1 ILE 94 HB 0.05 -0.10 -0.13 -0.04 1.89 1.68 3dknA1 ILE 94 HG12 0.03 0.29 -0.29 -0.04 1.49 1.47 3dknA1 ILE 94 HG13 0.03 -0.14 -0.57 -0.04 1.21 0.50 3dknA1 ILE 94 HG23 0.04 -0.00 0.01 -0.04 0.93 0.94 3dknA1 ILE 94 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3dknA1 GLN 95 H 0.02 0.65 0.00 -0.55 8.47 8.60 3dknA1 GLN 95 HA 0.00 -0.02 0.34 -0.75 4.36 3.93 3dknA1 GLN 95 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 3dknA1 GLN 95 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 3dknA1 GLN 95 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 3dknA1 GLN 95 HG3 0.01 0.35 0.19 -0.04 2.39 2.90 3dknA1 GLN 95 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3dknA1 GLN 95 HE22 0.00 0.06 -0.04 -0.04 7.69 7.68 3dknA1 MET 96 H -0.03 0.26 0.19 -0.55 8.47 8.34 3dknA1 MET 96 HA -0.01 0.09 0.73 -0.75 4.52 4.57 3dknA1 MET 96 HB2 -0.03 0.02 0.09 -0.04 2.15 2.20 3dknA1 MET 96 HB3 -0.02 -0.12 -0.04 -0.04 2.03 1.81 3dknA1 MET 96 HG2 0.03 -0.07 0.04 -0.04 2.63 2.59 3dknA1 MET 96 HG3 0.03 0.47 -0.31 -0.04 2.56 2.72 3dknA1 MET 96 HE3 0.08 -0.03 -0.04 -0.04 2.10 2.07 3dknA1 ASP 97 H -0.03 0.20 0.04 -0.55 8.40 8.07 3dknA1 ASP 97 HA -0.07 0.22 0.88 -0.75 4.63 4.91 3dknA1 ASP 97 HB2 -0.03 0.04 0.07 -0.04 2.71 2.74 3dknA1 ASP 97 HB3 -0.03 -0.04 0.23 -0.04 2.70 2.82 3dknA1 LEU 98 H -0.10 0.36 -0.09 -0.55 8.37 7.99 3dknA1 LEU 98 HA -0.04 -0.11 0.19 -0.75 4.35 3.63 3dknA1 LEU 98 HB2 -0.13 0.01 0.03 -0.04 1.64 1.51 3dknA1 LEU 98 HB3 -0.09 0.01 -0.12 -0.04 1.64 1.39 3dknA1 LEU 98 HG -0.21 0.07 -0.02 -0.04 1.64 1.44 3dknA1 LEU 98 HD13 -0.40 0.03 -0.01 -0.04 0.93 0.51 3dknA1 LEU 98 HD23 -0.08 -0.05 -0.26 -0.04 0.89 0.46 3dknA1 SER 99 H -0.06 0.06 -0.25 -0.55 8.46 7.66 3dknA1 SER 99 HA -0.04 0.00 0.32 -0.75 4.49 4.01 3dknA1 SER 99 HB2 -0.03 0.00 0.02 -0.04 3.95 3.90 3dknA1 SER 99 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.90 3dknA1 ILE 100 H -0.02 0.08 -0.09 -0.55 8.25 7.67 3dknA1 ILE 100 HA -0.01 0.09 0.49 -0.75 4.18 4.00 3dknA1 ILE 100 HB -0.01 -0.10 0.18 -0.04 1.89 1.92 3dknA1 ILE 100 HG12 -0.01 0.03 0.09 -0.04 1.49 1.56 3dknA1 ILE 100 HG13 -0.01 0.01 0.12 -0.04 1.21 1.28 3dknA1 ILE 100 HG23 -0.00 -0.09 0.05 -0.04 0.93 0.84 3dknA1 ILE 100 HD13 -0.01 0.01 0.06 -0.04 0.88 0.90 3dknA1 PRO 101 HA -0.00 0.08 0.41 -0.51 4.44 4.42 3dknA1 PRO 101 HB2 0.00 0.00 0.04 -0.04 2.28 2.29 3dknA1 PRO 101 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 3dknA1 PRO 101 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 3dknA1 PRO 101 HG3 -0.01 0.09 0.13 -0.04 2.03 2.21 3dknA1 PRO 101 HD2 -0.01 0.05 0.24 -0.04 3.68 3.93 3dknA1 PRO 101 HD3 -0.01 0.18 0.28 -0.04 3.65 4.06 3dknA1 GLU 102 H 0.00 -0.05 -0.85 -0.55 8.60 7.15 3dknA1 GLU 102 HA 0.01 0.11 0.41 -0.75 4.29 4.07 3dknA1 GLU 102 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 3dknA1 GLU 102 HB3 0.01 0.06 0.01 -0.04 1.99 2.02 3dknA1 GLU 102 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 3dknA1 GLU 102 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 3dknA1 ASN 103 H 0.01 0.13 0.06 -0.55 8.53 8.17 3dknA1 ASN 103 HA 0.04 0.01 0.30 -0.75 4.76 4.35 3dknA1 ASN 103 HB2 -0.02 0.17 0.07 -0.04 2.88 3.07 3dknA1 ASN 103 HB3 -0.01 -0.05 -0.18 -0.04 2.79 2.50 3dknA1 ASN 103 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 3dknA1 ASN 103 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.59 3dknA1 ARG 104 H 0.00 0.64 -0.36 -0.55 8.46 8.20 3dknA1 ARG 104 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 3dknA1 ARG 104 HB2 -0.01 0.17 -0.11 -0.04 1.90 1.91 3dknA1 ARG 104 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 3dknA1 ARG 104 HG2 0.03 -0.04 -0.14 -0.04 1.67 1.48 3dknA1 ARG 104 HG3 -0.02 -0.03 -0.05 -0.04 1.67 1.53 3dknA1 ARG 104 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 3dknA1 ARG 104 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3dknA1 ALA 105 H 0.03 0.52 -0.08 -0.55 8.40 8.32 3dknA1 ALA 105 HA 0.04 -0.05 0.45 -0.75 4.34 4.02 3dknA1 ALA 105 HB3 0.02 0.02 0.18 -0.04 1.41 1.58 3dknA1 LEU 106 H 0.06 0.39 -0.63 -0.55 8.37 7.64 3dknA1 LEU 106 HA 0.03 0.02 0.51 -0.75 4.35 4.16 3dknA1 LEU 106 HB2 0.07 0.05 0.10 -0.04 1.64 1.83 3dknA1 LEU 106 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.53 3dknA1 LEU 106 HG 0.03 0.34 -0.63 -0.04 1.64 1.35 3dknA1 LEU 106 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.71 3dknA1 LEU 106 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.73 3dknA1 PHE 107 H 0.19 0.84 0.14 -0.55 8.34 8.96 3dknA1 PHE 107 HA 0.00 -0.04 0.37 -0.75 4.62 4.21 3dknA1 PHE 107 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.24 3dknA1 PHE 107 HB3 -0.02 0.14 0.22 -0.04 3.06 3.35 3dknA1 PHE 107 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.19 3dknA1 PHE 107 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 3dknA1 PHE 107 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 3dknA1 GLN 108 H 0.13 0.51 -0.24 -0.55 8.47 8.32 3dknA1 GLN 108 HA -0.12 0.02 0.41 -0.75 4.36 3.91 3dknA1 GLN 108 HB2 0.05 0.15 0.15 -0.04 2.15 2.47 3dknA1 GLN 108 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 3dknA1 GLN 108 HG2 0.05 0.01 -0.01 -0.04 2.40 2.40 3dknA1 GLN 108 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.33 3dknA1 GLN 108 HE21 0.39 0.01 -0.06 -0.04 6.97 7.28 3dknA1 GLN 108 HE22 0.09 -0.03 -0.05 -0.04 7.69 7.67 3dknA1 GLY 109 H 0.00 0.29 0.02 -0.55 8.43 8.19 3dknA1 GLY 109 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 3dknA1 GLY 109 HA3 -0.00 0.13 0.35 -0.51 4.01 3.97 3dknA1 CYS 110 H -0.02 0.52 -0.48 -0.55 8.50 7.97 3dknA1 CYS 110 HA -0.01 -0.10 0.39 -0.75 4.58 4.11 3dknA1 CYS 110 HB2 -0.01 0.04 0.08 -0.04 2.97 3.03 3dknA1 CYS 110 HB3 -0.08 0.14 0.14 -0.04 2.97 3.14 3dknA1 GLN 111 H -0.18 0.64 0.14 -0.55 8.47 8.51 3dknA1 GLN 111 HA -0.10 -0.11 0.35 -0.75 4.36 3.74 3dknA1 GLN 111 HB2 -0.45 0.10 0.20 -0.04 2.15 1.96 3dknA1 GLN 111 HB3 -0.21 0.06 0.17 -0.04 2.02 1.99 3dknA1 GLN 111 HG2 -0.07 -0.05 -0.25 -0.04 2.40 1.99 3dknA1 GLN 111 HG3 -0.12 -0.07 -0.16 -0.04 2.39 2.00 3dknA1 GLN 111 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3dknA1 GLN 111 HE22 -0.08 0.01 -0.06 -0.04 7.69 7.52 3dknA1 LYS 112 H -0.06 0.51 -0.37 -0.55 8.42 7.94 3dknA1 LYS 112 HA -0.00 -0.05 0.32 -0.75 4.32 3.83 3dknA1 LYS 112 HB2 -0.02 -0.06 -0.04 -0.04 1.87 1.71 3dknA1 LYS 112 HB3 -0.01 0.24 0.13 -0.04 1.79 2.11 3dknA1 LYS 112 HG2 -0.01 -0.08 0.00 -0.04 1.46 1.34 3dknA1 LYS 112 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.42 3dknA1 LYS 112 HD2 0.04 0.05 -0.21 -0.04 1.69 1.53 3dknA1 LYS 112 HD3 0.05 -0.12 -0.31 -0.04 1.68 1.27 3dknA1 LYS 112 HE2 0.20 -0.04 -0.08 -0.04 2.99 3.02 3dknA1 LYS 112 HE3 0.09 -0.07 -0.07 -0.04 2.99 2.90 3dknA1 LEU 113 H 0.00 0.62 -0.01 -0.55 8.37 8.43 3dknA1 LEU 113 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 3dknA1 LEU 113 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 3dknA1 LEU 113 HB3 0.01 0.20 0.29 -0.04 1.64 2.11 3dknA1 LEU 113 HG 0.02 -0.03 0.00 -0.04 1.64 1.59 3dknA1 LEU 113 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.71 3dknA1 LEU 113 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3dknA1 LEU 114 H 0.01 0.53 0.02 -0.55 8.37 8.38 3dknA1 LEU 114 HA 0.05 -0.08 0.35 -0.75 4.35 3.92 3dknA1 LEU 114 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 3dknA1 LEU 114 HB3 0.00 0.23 0.12 -0.04 1.64 1.95 3dknA1 LEU 114 HG 0.05 -0.06 -0.12 -0.04 1.64 1.46 3dknA1 LEU 114 HD13 0.06 -0.02 0.05 -0.04 0.93 0.97 3dknA1 LEU 114 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3dknA1 SER 115 H 0.03 0.62 -0.56 -0.55 8.46 8.01 3dknA1 SER 115 HA 0.06 -0.11 0.31 -0.75 4.49 4.00 3dknA1 SER 115 HB2 0.03 0.09 0.14 -0.04 3.95 4.16 3dknA1 SER 115 HB3 0.05 0.16 0.14 -0.04 3.93 4.24 3dknA1 ILE 116 H 0.07 0.79 0.12 -0.55 8.25 8.67 3dknA1 ILE 116 HA 0.07 0.01 0.49 -0.75 4.18 3.99 3dknA1 ILE 116 HB 0.09 0.08 0.14 -0.04 1.89 2.16 3dknA1 ILE 116 HG12 0.07 -0.02 0.03 -0.04 1.49 1.52 3dknA1 ILE 116 HG13 0.06 -0.06 0.03 -0.04 1.21 1.20 3dknA1 ILE 116 HG23 0.19 -0.03 -0.02 -0.04 0.93 1.03 3dknA1 ILE 116 HD13 0.08 -0.00 0.08 -0.04 0.88 1.00 3dknA1 ILE 117 H 0.10 0.39 -0.21 -0.55 8.25 7.98 3dknA1 ILE 117 HA 0.16 0.02 0.45 -0.75 4.18 4.06 3dknA1 ILE 117 HB 0.09 0.16 0.26 -0.04 1.89 2.36 3dknA1 ILE 117 HG12 0.07 -0.02 0.00 -0.04 1.49 1.50 3dknA1 ILE 117 HG13 0.07 0.05 -0.11 -0.04 1.21 1.18 3dknA1 ILE 117 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 3dknA1 ILE 117 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 3dknA1 MET 118 H 0.12 0.99 0.12 -0.55 8.47 9.15 3dknA1 MET 118 HA 0.18 -0.06 0.36 -0.75 4.52 4.25 3dknA1 MET 118 HB2 0.11 0.13 0.09 -0.04 2.15 2.44 3dknA1 MET 118 HB3 0.17 -0.06 0.08 -0.04 2.03 2.17 3dknA1 MET 118 HG2 0.10 0.09 0.02 -0.04 2.63 2.81 3dknA1 MET 118 HG3 0.12 -0.05 -0.04 -0.04 2.56 2.55 3dknA1 MET 118 HE3 0.31 -0.02 0.03 -0.04 2.10 2.38 3dknA1 CYS 119 H 0.12 0.22 -0.89 -0.55 8.50 7.40 3dknA1 CYS 119 HA 0.02 -0.03 0.42 -0.75 4.58 4.23 3dknA1 CYS 119 HB2 0.01 0.12 0.28 -0.04 2.97 3.35 3dknA1 CYS 119 HB3 -0.12 0.11 0.19 -0.04 2.97 3.11 3dknA1 PHE 120 H 0.30 0.50 0.02 -0.55 8.34 8.61 3dknA1 PHE 120 HA 0.06 0.02 0.56 -0.75 4.62 4.50 3dknA1 PHE 120 HB2 0.06 0.11 0.21 -0.04 3.15 3.49 3dknA1 PHE 120 HB3 0.06 -0.06 0.01 -0.04 3.06 3.03 3dknA1 PHE 120 HD2 0.05 0.15 0.08 -0.04 7.28 7.52 3dknA1 PHE 120 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.42 3dknA1 PHE 120 HZ 0.22 -0.01 -0.03 -0.04 7.32 7.46 3dknA1 VAL 121 H 0.23 0.59 0.03 -0.55 8.24 8.54 3dknA1 VAL 121 HA 0.13 -0.01 0.32 -0.75 4.13 3.81 3dknA1 VAL 121 HB 0.21 0.01 0.09 -0.04 2.12 2.39 3dknA1 VAL 121 HG13 0.22 -0.00 -0.16 -0.04 0.97 0.99 3dknA1 VAL 121 HG23 0.17 0.09 -0.03 -0.04 0.95 1.14 3dknA1 GLU 122 H 0.16 0.58 -0.23 -0.55 8.60 8.57 3dknA1 GLU 122 HA 0.14 -0.02 0.33 -0.75 4.29 3.99 3dknA1 GLU 122 HB2 0.10 0.10 0.10 -0.04 2.09 2.35 3dknA1 GLU 122 HB3 0.12 -0.07 -0.00 -0.04 1.99 2.01 3dknA1 GLU 122 HG2 0.24 0.00 0.15 -0.04 2.34 2.70 3dknA1 GLU 122 HG3 0.23 -0.02 0.02 -0.04 2.34 2.54 3dknA1 ALA 123 H 0.05 0.43 -0.23 -0.55 8.40 8.10 3dknA1 ALA 123 HA 0.01 -0.07 0.34 -0.75 4.34 3.88 3dknA1 ALA 123 HB3 -0.01 0.05 0.24 -0.04 1.41 1.65 3dknA1 VAL 124 H 0.08 0.65 -0.00 -0.55 8.24 8.42 3dknA1 VAL 124 HA 0.04 -0.05 0.40 -0.75 4.13 3.76 3dknA1 VAL 124 HB 0.04 0.13 0.11 -0.04 2.12 2.36 3dknA1 VAL 124 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3dknA1 VAL 124 HG23 0.10 0.03 -0.01 -0.04 0.95 1.03 3dknA1 LEU 125 H 0.02 0.86 -0.07 -0.55 8.37 8.63 3dknA1 LEU 125 HA -0.13 -0.02 0.29 -0.75 4.35 3.74 3dknA1 LEU 125 HB2 -0.16 0.02 0.02 -0.04 1.64 1.49 3dknA1 LEU 125 HB3 -0.01 0.08 0.10 -0.04 1.64 1.77 3dknA1 LEU 125 HG -0.24 -0.00 -0.17 -0.04 1.64 1.19 3dknA1 LEU 125 HD13 -0.73 -0.01 -0.06 -0.04 0.93 0.09 3dknA1 LEU 125 HD23 -0.31 -0.02 -0.17 -0.04 0.89 0.34 3dknA1 PHE 126 H 0.19 0.82 -0.25 -0.55 8.34 8.55 3dknA1 PHE 126 HA -0.05 0.01 0.36 -0.75 4.62 4.19 3dknA1 PHE 126 HB2 -0.03 0.21 0.13 -0.04 3.15 3.42 3dknA1 PHE 126 HB3 0.11 -0.09 0.06 -0.04 3.06 3.10 3dknA1 PHE 126 HD2 -0.20 -0.01 -0.07 -0.04 7.28 6.95 3dknA1 PHE 126 HE2 -0.92 -0.06 0.00 -0.04 7.38 6.36 3dknA1 PHE 126 HZ -0.50 -0.12 0.03 -0.04 7.32 6.69 3dknA1 VAL 127 H 0.20 0.56 0.08 -0.55 8.24 8.53 3dknA1 VAL 127 HA 0.30 -0.16 0.42 -0.75 4.13 3.93 3dknA1 VAL 127 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 3dknA1 VAL 127 HG13 0.01 0.06 0.08 -0.04 0.97 1.08 3dknA1 VAL 127 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 3dknA1 GLY 128 H 0.02 0.88 -0.19 -0.55 8.43 8.59 3dknA1 GLY 128 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.81 3dknA1 GLY 128 HA3 -0.04 0.04 0.27 -0.51 4.01 3.77 3dknA1 ALA 129 H -0.04 0.41 -0.68 -0.55 8.40 7.54 3dknA1 ALA 129 HA -0.09 0.10 0.61 -0.75 4.34 4.21 3dknA1 ALA 129 HB3 -0.14 -0.00 0.07 -0.04 1.41 1.30 3dknA1 GLY 130 H 0.01 0.51 -0.34 -0.55 8.43 8.07 3dknA1 GLY 130 HA2 0.04 -0.10 0.37 -0.51 4.01 3.81 3dknA1 GLY 130 HA3 0.02 0.08 0.45 -0.51 4.01 4.05 3dknA1 ALA 131 H 0.02 0.21 0.08 -0.55 8.40 8.17 3dknA1 ALA 131 HA -0.52 0.20 0.49 -0.75 4.34 3.76 3dknA1 ALA 131 HB3 -0.68 -0.01 -0.08 -0.04 1.41 0.59 3dknA1 PHE 132 H 0.18 -0.10 -0.13 -0.55 8.34 7.73 3dknA1 PHE 132 HA -0.08 0.30 1.02 -0.75 4.62 5.11 3dknA1 PHE 132 HB2 -0.05 -0.06 -0.02 -0.04 3.15 2.99 3dknA1 PHE 132 HB3 -0.05 0.07 0.06 -0.04 3.06 3.10 3dknA1 PHE 132 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.11 3dknA1 PHE 132 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 3dknA1 PHE 132 HZ 0.07 -0.04 -0.08 -0.04 7.32 7.22 3dknA1 GLY 133 H 0.08 -0.03 -0.07 -0.55 8.43 7.87 3dknA1 GLY 133 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 3dknA1 GLY 133 HA3 0.03 0.30 0.75 -0.51 4.01 4.58 3dknA1 ILE 134 H 0.05 0.29 -0.25 -0.55 8.25 7.79 3dknA1 ILE 134 HA 0.00 0.17 0.86 -0.75 4.18 4.46 3dknA1 ILE 134 HB -0.01 0.02 0.18 -0.04 1.89 2.04 3dknA1 ILE 134 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.48 3dknA1 ILE 134 HG13 0.01 0.12 -0.03 -0.04 1.21 1.27 3dknA1 ILE 134 HG23 -0.02 -0.08 -0.04 -0.04 0.93 0.75 3dknA1 ILE 134 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 3dknA1 LEU 135 H 0.00 0.30 0.06 -0.55 8.37 8.18 3dknA1 LEU 135 HA -0.01 0.14 0.51 -0.75 4.35 4.24 3dknA1 LEU 135 HB2 -0.01 0.00 0.17 -0.04 1.64 1.77 3dknA1 LEU 135 HB3 -0.00 0.02 0.13 -0.04 1.64 1.75 3dknA1 LEU 135 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 3dknA1 LEU 135 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 3dknA1 LEU 135 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 3dknA1 THR 136 H -0.02 0.28 -0.59 -0.55 8.28 7.40 3dknA1 THR 136 HA -0.01 0.16 0.41 -0.75 4.39 4.19 3dknA1 THR 136 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 3dknA1 THR 136 HG23 -0.01 -0.06 0.05 -0.04 1.22 1.16 3dknA1 PRO 137 HA 0.02 0.07 0.31 -0.51 4.44 4.33 3dknA1 PRO 137 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 3dknA1 PRO 137 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 3dknA1 PRO 137 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 3dknA1 PRO 137 HG3 -0.00 0.11 0.18 -0.04 2.03 2.27 3dknA1 PRO 137 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.84 3dknA1 PRO 137 HD3 -0.01 0.40 0.44 -0.04 3.65 4.45 3dknA1 LEU 138 H 0.00 0.01 -0.51 -0.55 8.37 7.32 3dknA1 LEU 138 HA 0.03 0.11 0.52 -0.75 4.35 4.26 3dknA1 LEU 138 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 3dknA1 LEU 138 HB3 0.00 -0.10 0.12 -0.04 1.64 1.63 3dknA1 LEU 138 HG 0.03 0.00 -0.23 -0.04 1.64 1.41 3dknA1 LEU 138 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3dknA1 LEU 138 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 3dknA1 LEU 139 H 0.00 0.02 0.09 -0.55 8.37 7.93 3dknA1 LEU 139 HA -0.01 0.03 0.42 -0.75 4.35 4.04 3dknA1 LEU 139 HB2 -0.04 -0.05 0.18 -0.04 1.64 1.69 3dknA1 LEU 139 HB3 -0.05 0.02 0.14 -0.04 1.64 1.71 3dknA1 LEU 139 HG -0.13 0.07 -0.02 -0.04 1.64 1.52 3dknA1 LEU 139 HD13 -0.16 -0.01 0.09 -0.04 0.93 0.81 3dknA1 LEU 139 HD23 -0.10 -0.04 0.07 -0.04 0.89 0.78 3dknA1 ALA 140 H -0.01 0.85 -0.28 -0.55 8.40 8.42 3dknA1 ALA 140 HA -0.11 0.01 0.28 -0.75 4.34 3.76 3dknA1 ALA 140 HB3 -0.00 -0.01 -0.22 -0.04 1.41 1.13 3dknA1 PHE 141 H 0.15 0.47 -0.28 -0.55 8.34 8.13 3dknA1 PHE 141 HA -0.02 -0.03 0.35 -0.75 4.62 4.17 3dknA1 PHE 141 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 3dknA1 PHE 141 HB3 -0.03 0.18 0.24 -0.04 3.06 3.42 3dknA1 PHE 141 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 3dknA1 PHE 141 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 3dknA1 PHE 141 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 3dknA1 LEU 142 H 0.13 0.46 -0.10 -0.55 8.37 8.31 3dknA1 LEU 142 HA -0.17 -0.04 0.35 -0.75 4.35 3.74 3dknA1 LEU 142 HB2 -0.02 0.14 0.20 -0.04 1.64 1.92 3dknA1 LEU 142 HB3 0.04 -0.05 0.05 -0.04 1.64 1.65 3dknA1 LEU 142 HG 0.13 0.35 0.09 -0.04 1.64 2.17 3dknA1 LEU 142 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.93 3dknA1 LEU 142 HD23 0.18 -0.03 0.02 -0.04 0.89 1.03 3dknA1 VAL 143 H -0.14 0.58 -0.11 -0.55 8.24 8.01 3dknA1 VAL 143 HA -0.17 -0.02 0.37 -0.75 4.13 3.56 3dknA1 VAL 143 HB -0.29 0.16 0.20 -0.04 2.12 2.15 3dknA1 VAL 143 HG13 -0.64 -0.03 -0.15 -0.04 0.97 0.11 3dknA1 VAL 143 HG23 -0.30 0.03 -0.00 -0.04 0.95 0.64 3dknA1 ILE 144 H -0.19 0.50 0.01 -0.55 8.25 8.02 3dknA1 ILE 144 HA -0.10 -0.09 0.26 -0.75 4.18 3.50 3dknA1 ILE 144 HB -0.18 0.20 0.12 -0.04 1.89 1.99 3dknA1 ILE 144 HG12 -0.02 -0.03 -0.21 -0.04 1.49 1.19 3dknA1 ILE 144 HG13 -0.08 0.13 0.02 -0.04 1.21 1.24 3dknA1 ILE 144 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 3dknA1 ILE 144 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 3dknA1 ILE 145 H -0.36 0.51 -0.42 -0.55 8.25 7.43 3dknA1 ILE 145 HA -0.17 -0.07 0.33 -0.75 4.18 3.52 3dknA1 ILE 145 HB -0.31 0.28 0.31 -0.04 1.89 2.13 3dknA1 ILE 145 HG12 -0.91 0.36 0.02 -0.04 1.49 0.92 3dknA1 ILE 145 HG13 -0.54 -0.10 0.01 -0.04 1.21 0.54 3dknA1 ILE 145 HG23 -0.53 -0.03 -0.07 -0.04 0.93 0.26 3dknA1 ILE 145 HD13 -0.58 -0.04 -0.01 -0.04 0.88 0.21 3dknA1 GLN 146 H -0.19 0.39 0.14 -0.55 8.47 8.27 3dknA1 GLN 146 HA -0.10 -0.05 0.37 -0.75 4.36 3.84 3dknA1 GLN 146 HB2 -0.08 0.06 0.20 -0.04 2.15 2.29 3dknA1 GLN 146 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 3dknA1 GLN 146 HG2 -0.06 -0.05 0.09 -0.04 2.40 2.34 3dknA1 GLN 146 HG3 -0.12 0.08 0.18 -0.04 2.39 2.49 3dknA1 GLN 146 HE21 0.04 0.17 -0.01 -0.04 6.97 7.12 3dknA1 GLN 146 HE22 -0.07 0.19 -0.13 -0.04 7.69 7.64 3dknA1 ILE 147 H -0.09 0.48 -0.17 -0.55 8.25 7.91 3dknA1 ILE 147 HA -0.03 -0.04 0.29 -0.75 4.18 3.65 3dknA1 ILE 147 HB -0.07 0.17 0.10 -0.04 1.89 2.04 3dknA1 ILE 147 HG12 -0.09 0.06 -0.20 -0.04 1.49 1.22 3dknA1 ILE 147 HG13 0.06 -0.02 -0.10 -0.04 1.21 1.11 3dknA1 ILE 147 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3dknA1 ILE 147 HD13 0.06 -0.04 -0.08 -0.04 0.88 0.78 3dknA1 ALA 148 H -0.11 0.50 0.12 -0.55 8.40 8.36 3dknA1 ALA 148 HA -0.17 -0.03 0.39 -0.75 4.34 3.78 3dknA1 ALA 148 HB3 -0.56 0.01 -0.01 -0.04 1.41 0.80 3dknA1 PHE 149 H 0.12 0.64 -0.27 -0.55 8.34 8.28 3dknA1 PHE 149 HA -0.17 -0.04 0.50 -0.75 4.62 4.16 3dknA1 PHE 149 HB2 -0.10 0.22 0.11 -0.04 3.15 3.33 3dknA1 PHE 149 HB3 -0.08 -0.07 0.00 -0.04 3.06 2.87 3dknA1 PHE 149 HD2 -0.09 0.03 -0.00 -0.04 7.28 7.17 3dknA1 PHE 149 HE2 0.24 -0.02 -0.01 -0.04 7.38 7.55 3dknA1 PHE 149 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 3dknA1 GLY 150 H 0.01 0.77 0.08 -0.55 8.43 8.75 3dknA1 GLY 150 HA2 -0.01 -0.05 0.57 -0.51 4.01 4.01 3dknA1 GLY 150 HA3 -0.04 0.37 0.49 -0.51 4.01 4.33 3dknA1 SER 151 H -0.07 0.45 0.00 -0.55 8.46 8.30 3dknA1 SER 151 HA -0.06 -0.03 0.36 -0.75 4.49 4.00 3dknA1 SER 151 HB2 -0.05 -0.09 0.05 -0.04 3.95 3.83 3dknA1 SER 151 HB3 -0.09 0.18 0.15 -0.04 3.93 4.13 3dknA1 ILE 152 H -0.13 0.43 -0.41 -0.55 8.25 7.59 3dknA1 ILE 152 HA -0.07 -0.02 0.41 -0.75 4.18 3.75 3dknA1 ILE 152 HB -0.26 0.31 0.26 -0.04 1.89 2.15 3dknA1 ILE 152 HG12 -0.31 0.32 0.10 -0.04 1.49 1.55 3dknA1 ILE 152 HG13 -0.52 -0.05 0.03 -0.04 1.21 0.62 3dknA1 ILE 152 HG23 -0.36 -0.02 -0.15 -0.04 0.93 0.36 3dknA1 ILE 152 HD13 -0.12 -0.03 0.03 -0.04 0.88 0.72 3dknA1 ILE 153 H -0.07 0.56 -0.02 -0.55 8.25 8.17 3dknA1 ILE 153 HA -0.02 -0.03 0.35 -0.75 4.18 3.73 3dknA1 ILE 153 HB -0.02 0.30 0.21 -0.04 1.89 2.34 3dknA1 ILE 153 HG12 -0.02 -0.07 0.09 -0.04 1.49 1.44 3dknA1 ILE 153 HG13 -0.02 0.21 0.17 -0.04 1.21 1.53 3dknA1 ILE 153 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 3dknA1 ILE 153 HD13 0.01 -0.02 0.03 -0.04 0.88 0.87 3dknA1 LEU 154 H -0.02 0.44 -0.39 -0.55 8.37 7.85 3dknA1 LEU 154 HA 0.09 -0.02 0.42 -0.75 4.35 4.09 3dknA1 LEU 154 HB2 -0.01 0.24 0.12 -0.04 1.64 1.95 3dknA1 LEU 154 HB3 -0.03 -0.11 -0.02 -0.04 1.64 1.44 3dknA1 LEU 154 HG -0.12 0.18 0.01 -0.04 1.64 1.67 3dknA1 LEU 154 HD13 -0.22 -0.00 -0.06 -0.04 0.93 0.60 3dknA1 LEU 154 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 3dknA1 ILE 155 H 0.08 0.61 0.01 -0.55 8.25 8.40 3dknA1 ILE 155 HA 0.11 -0.08 0.37 -0.75 4.18 3.82 3dknA1 ILE 155 HB 0.30 0.10 0.08 -0.04 1.89 2.34 3dknA1 ILE 155 HG12 0.06 -0.14 0.06 -0.04 1.49 1.43 3dknA1 ILE 155 HG13 0.05 0.47 0.38 -0.04 1.21 2.07 3dknA1 ILE 155 HG23 0.08 -0.03 0.02 -0.04 0.93 0.97 3dknA1 ILE 155 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 3dknA1 TYR 156 H 0.31 0.48 -0.37 -0.55 8.29 8.16 3dknA1 TYR 156 HA -0.02 0.07 0.66 -0.75 4.56 4.51 3dknA1 TYR 156 HB2 -0.02 0.09 0.07 -0.04 3.06 3.16 3dknA1 TYR 156 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.84 3dknA1 TYR 156 HD2 -0.03 -0.04 -0.16 -0.04 7.15 6.87 3dknA1 TYR 156 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 3dknA1 LEU 157 H 0.16 0.63 0.06 -0.55 8.37 8.67 3dknA1 LEU 157 HA 0.06 0.01 0.48 -0.75 4.35 4.14 3dknA1 LEU 157 HB2 0.25 0.05 0.22 -0.04 1.64 2.12 3dknA1 LEU 157 HB3 0.31 -0.10 0.01 -0.04 1.64 1.82 3dknA1 LEU 157 HG 0.11 0.13 0.00 -0.04 1.64 1.84 3dknA1 LEU 157 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 3dknA1 LEU 157 HD23 0.11 -0.02 0.01 -0.04 0.89 0.94 3dknA1 ASP 158 H 0.14 0.89 -0.13 -0.55 8.40 8.75 3dknA1 ASP 158 HA -0.08 -0.13 0.45 -0.75 4.63 4.12 3dknA1 ASP 158 HB2 0.14 -0.02 0.07 -0.04 2.71 2.86 3dknA1 ASP 158 HB3 0.04 0.25 0.14 -0.04 2.70 3.09 3dknA1 GLU 159 H -0.06 0.43 -0.21 -0.55 8.60 8.21 3dknA1 GLU 159 HA -0.10 -0.02 0.28 -0.75 4.29 3.69 3dknA1 GLU 159 HB2 -0.23 0.19 0.13 -0.04 2.09 2.13 3dknA1 GLU 159 HB3 -0.20 -0.06 -0.03 -0.04 1.99 1.66 3dknA1 GLU 159 HG2 -0.20 0.42 0.25 -0.04 2.34 2.77 3dknA1 GLU 159 HG3 -0.53 -0.02 0.02 -0.04 2.34 1.77 3dknA1 ILE 160 H -0.13 0.53 -0.32 -0.55 8.25 7.77 3dknA1 ILE 160 HA -0.37 0.02 0.23 -0.75 4.18 3.32 3dknA1 ILE 160 HB -0.17 0.06 0.16 -0.04 1.89 1.90 3dknA1 ILE 160 HG12 -0.35 -0.06 -0.01 -0.04 1.49 1.04 3dknA1 ILE 160 HG13 -0.15 0.44 0.14 -0.04 1.21 1.60 3dknA1 ILE 160 HG23 -0.76 -0.02 -0.18 -0.04 0.93 -0.07 3dknA1 ILE 160 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.70 3dknA1 VAL 161 H -0.13 0.56 -0.00 -0.55 8.24 8.12 3dknA1 VAL 161 HA -0.10 -0.07 0.32 -0.75 4.13 3.53 3dknA1 VAL 161 HB -0.15 -0.07 0.06 -0.04 2.12 1.92 3dknA1 VAL 161 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 3dknA1 VAL 161 HG23 -0.14 0.16 0.12 -0.04 0.95 1.05 3dknA1 SER 162 H -0.10 0.73 -0.21 -0.55 8.46 8.34 3dknA1 SER 162 HA -0.06 0.01 0.28 -0.75 4.49 3.97 3dknA1 SER 162 HB2 -0.07 0.22 0.06 -0.04 3.95 4.12 3dknA1 SER 162 HB3 -0.04 -0.08 0.07 -0.04 3.93 3.83 3dknA1 LYS 163 H -0.05 0.58 -0.47 -0.55 8.42 7.93 3dknA1 LYS 163 HA -0.04 0.13 0.85 -0.75 4.32 4.51 3dknA1 LYS 163 HB2 0.10 0.01 -0.03 -0.04 1.87 1.91 3dknA1 LYS 163 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 3dknA1 LYS 163 HG2 -0.02 0.03 -0.14 -0.04 1.46 1.29 3dknA1 LYS 163 HG3 -0.04 0.00 -0.41 -0.04 1.46 0.97 3dknA1 LYS 163 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.47 3dknA1 LYS 163 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 3dknA1 LYS 163 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3dknA1 LYS 163 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.83 3dknA1 TYR 164 H -0.05 0.26 0.17 -0.55 8.29 8.12 3dknA1 TYR 164 HA -0.21 0.14 0.81 -0.75 4.56 4.55 3dknA1 TYR 164 HB2 -0.80 0.10 -0.13 -0.04 3.06 2.20 3dknA1 TYR 164 HB3 -1.77 -0.12 0.01 -0.04 2.98 1.06 3dknA1 TYR 164 HD2 -0.57 -0.09 -0.33 -0.04 7.15 6.12 3dknA1 TYR 164 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 3dknA1 GLY 165 H -0.05 0.48 0.21 -0.55 8.43 8.53 3dknA1 GLY 165 HA2 0.08 0.09 1.11 -0.51 4.01 4.78 3dknA1 GLY 165 HA3 0.04 -0.15 0.52 -0.51 4.01 3.92 3dknA1 ILE 166 H -0.03 0.08 0.17 -0.55 8.25 7.92 3dknA1 ILE 166 HA -0.05 0.27 0.90 -0.75 4.18 4.54 3dknA1 ILE 166 HB -0.07 -0.03 -0.06 -0.04 1.89 1.69 3dknA1 ILE 166 HG12 -0.16 0.10 -0.36 -0.04 1.49 1.03 3dknA1 ILE 166 HG13 -0.09 0.01 -0.41 -0.04 1.21 0.68 3dknA1 ILE 166 HG23 -0.06 -0.04 -0.00 -0.04 0.93 0.79 3dknA1 ILE 166 HD13 -0.25 -0.01 -0.11 -0.04 0.88 0.47 3dknA1 GLY 167 H -0.05 0.09 0.09 -0.55 8.43 8.02 3dknA1 GLY 167 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 3dknA1 GLY 167 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.73 3dknA1 SER 168 H -0.10 0.14 0.16 -0.55 8.46 8.10 3dknA1 SER 168 HA -0.10 0.30 0.81 -0.75 4.49 4.75 3dknA1 SER 168 HB2 -0.03 0.18 -0.07 -0.04 3.95 3.98 3dknA1 SER 168 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 3dknA1 GLY 169 H -0.18 0.25 0.10 -0.55 8.43 8.06 3dknA1 GLY 169 HA2 -0.75 0.11 0.38 -0.51 4.01 3.24 3dknA1 GLY 169 HA3 -0.44 0.07 0.37 -0.51 4.01 3.50 3dknA1 ILE 170 H -0.10 0.13 -0.02 -0.55 8.25 7.71 3dknA1 ILE 170 HA 0.13 0.09 0.26 -0.75 4.18 3.91 3dknA1 ILE 170 HB -0.02 -0.16 0.06 -0.04 1.89 1.73 3dknA1 ILE 170 HG12 0.05 0.07 0.03 -0.04 1.49 1.60 3dknA1 ILE 170 HG13 -0.02 -0.14 0.11 -0.04 1.21 1.12 3dknA1 ILE 170 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 3dknA1 ILE 170 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 3dknA1 GLY 171 H -0.06 0.05 -0.23 -0.55 8.43 7.65 3dknA1 GLY 171 HA2 -0.05 0.00 0.25 -0.51 4.01 3.70 3dknA1 GLY 171 HA3 -0.07 0.01 0.21 -0.51 4.01 3.65 3dknA1 LEU 172 H -0.20 0.69 -0.26 -0.55 8.37 8.05 3dknA1 LEU 172 HA -0.13 -0.06 0.36 -0.75 4.35 3.76 3dknA1 LEU 172 HB2 -0.25 0.07 0.16 -0.04 1.64 1.57 3dknA1 LEU 172 HB3 -0.56 0.01 0.35 -0.04 1.64 1.39 3dknA1 LEU 172 HG -0.13 -0.04 -0.03 -0.04 1.64 1.40 3dknA1 LEU 172 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 3dknA1 LEU 172 HD23 -0.14 -0.04 -0.27 -0.04 0.89 0.39 3dknA1 PHE 173 H -0.59 0.48 0.15 -0.55 8.34 7.84 3dknA1 PHE 173 HA -0.70 -0.08 0.35 -0.75 4.62 3.44 3dknA1 PHE 173 HB2 -0.13 0.08 0.12 -0.04 3.15 3.18 3dknA1 PHE 173 HB3 -0.16 0.05 0.01 -0.04 3.06 2.92 3dknA1 PHE 173 HD2 -0.41 -0.06 -0.09 -0.04 7.28 6.69 3dknA1 PHE 173 HE2 -0.00 0.02 -0.12 -0.04 7.38 7.24 3dknA1 PHE 173 HZ 0.05 -0.00 -0.11 -0.04 7.32 7.21 3dknA1 ILE 174 H 0.01 0.65 -0.23 -0.55 8.25 8.13 3dknA1 ILE 174 HA -0.00 0.02 0.45 -0.75 4.18 3.90 3dknA1 ILE 174 HB -0.03 0.05 0.09 -0.04 1.89 1.96 3dknA1 ILE 174 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.49 3dknA1 ILE 174 HG13 0.01 0.12 -0.15 -0.04 1.21 1.15 3dknA1 ILE 174 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3dknA1 ILE 174 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.72 3dknA1 ALA 175 H -0.05 0.68 0.17 -0.55 8.40 8.65 3dknA1 ALA 175 HA -0.02 -0.14 0.38 -0.75 4.34 3.81 3dknA1 ALA 175 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.40 3dknA1 ALA 176 H -0.10 0.62 -0.44 -0.55 8.40 7.93 3dknA1 ALA 176 HA 0.01 -0.06 0.28 -0.75 4.34 3.82 3dknA1 ALA 176 HB3 -0.39 0.04 -0.01 -0.04 1.41 1.01 3dknA1 GLY 177 H -0.07 0.75 -0.01 -0.55 8.43 8.55 3dknA1 GLY 177 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 3dknA1 GLY 177 HA3 0.07 0.06 0.29 -0.51 4.01 3.92 3dknA1 VAL 178 H 0.03 0.60 0.03 -0.55 8.24 8.35 3dknA1 VAL 178 HA 0.06 -0.04 0.35 -0.75 4.13 3.75 3dknA1 VAL 178 HB 0.03 0.02 0.04 -0.04 2.12 2.17 3dknA1 VAL 178 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 3dknA1 VAL 178 HG23 0.02 0.09 -0.03 -0.04 0.95 0.99 3dknA1 SER 179 H 0.05 0.60 -0.14 -0.55 8.46 8.42 3dknA1 SER 179 HA 0.09 -0.05 0.34 -0.75 4.49 4.11 3dknA1 SER 179 HB2 0.08 0.19 0.14 -0.04 3.95 4.33 3dknA1 SER 179 HB3 0.05 -0.09 -0.01 -0.04 3.93 3.85 3dknA1 GLN 180 H 0.16 0.59 -0.13 -0.55 8.47 8.54 3dknA1 GLN 180 HA 0.23 -0.06 0.38 -0.75 4.36 4.15 3dknA1 GLN 180 HB2 0.36 0.08 0.13 -0.04 2.15 2.67 3dknA1 GLN 180 HB3 0.21 0.14 0.20 -0.04 2.02 2.52 3dknA1 GLN 180 HG2 0.21 -0.09 -0.18 -0.04 2.40 2.30 3dknA1 GLN 180 HG3 0.29 -0.05 -0.02 -0.04 2.39 2.57 3dknA1 GLN 180 HE21 0.22 0.07 -0.09 -0.04 6.97 7.14 3dknA1 GLN 180 HE22 0.20 -0.06 -0.08 -0.04 7.69 7.71 3dknA1 THR 181 H 0.13 0.88 0.05 -0.55 8.28 8.79 3dknA1 THR 181 HA 0.10 -0.06 0.31 -0.75 4.39 3.99 3dknA1 THR 181 HB 0.08 0.18 0.13 -0.04 4.32 4.67 3dknA1 THR 181 HG23 0.06 -0.05 -0.01 -0.04 1.22 1.18 3dknA1 ILE 182 H 0.13 0.57 -0.68 -0.55 8.25 7.72 3dknA1 ILE 182 HA 0.07 -0.03 0.58 -0.75 4.18 4.04 3dknA1 ILE 182 HB 0.17 0.26 0.24 -0.04 1.89 2.52 3dknA1 ILE 182 HG12 0.07 -0.08 -0.17 -0.04 1.49 1.27 3dknA1 ILE 182 HG13 0.14 0.15 -0.13 -0.04 1.21 1.32 3dknA1 ILE 182 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.86 3dknA1 ILE 182 HD13 0.51 -0.02 -0.08 -0.04 0.88 1.25 3dknA1 PHE 183 H 0.26 0.64 0.25 -0.55 8.34 8.94 3dknA1 PHE 183 HA 0.01 -0.04 0.36 -0.75 4.62 4.20 3dknA1 PHE 183 HB2 0.04 0.00 0.12 -0.04 3.15 3.27 3dknA1 PHE 183 HB3 0.05 0.06 0.10 -0.04 3.06 3.23 3dknA1 PHE 183 HD2 0.03 0.01 -0.07 -0.04 7.28 7.20 3dknA1 PHE 183 HE2 0.03 0.00 -0.04 -0.04 7.38 7.33 3dknA1 PHE 183 HZ 0.05 0.01 -0.03 -0.04 7.32 7.30 3dknA1 VAL 184 H 0.13 0.77 -0.38 -0.55 8.24 8.21 3dknA1 VAL 184 HA -0.12 0.07 0.76 -0.75 4.13 4.08 3dknA1 VAL 184 HB 0.10 0.14 -0.04 -0.04 2.12 2.27 3dknA1 VAL 184 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.70 3dknA1 VAL 184 HG23 0.14 -0.01 -0.05 -0.04 0.95 0.99 3dknA1 GLY 185 H 0.04 0.45 -0.06 -0.55 8.43 8.32 3dknA1 GLY 185 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3dknA1 GLY 185 HA3 0.09 0.12 0.41 -0.51 4.01 4.12 3dknA1 ALA 186 H -0.04 0.68 -0.17 -0.55 8.40 8.33 3dknA1 ALA 186 HA 0.01 -0.01 0.74 -0.75 4.34 4.32 3dknA1 ALA 186 HB3 -0.10 0.01 0.06 -0.04 1.41 1.33 3dknA1 LEU 187 H -0.33 0.27 -0.18 -0.55 8.37 7.59 3dknA1 LEU 187 HA -0.84 0.10 1.08 -0.75 4.35 3.93 3dknA1 LEU 187 HB2 -0.83 0.24 0.14 -0.04 1.64 1.15 3dknA1 LEU 187 HB3 -0.40 -0.03 0.12 -0.04 1.64 1.29 3dknA1 LEU 187 HG -0.34 -0.14 -0.21 -0.04 1.64 0.90 3dknA1 LEU 187 HD13 -0.12 0.00 -0.00 -0.04 0.93 0.77 3dknA1 LEU 187 HD23 -0.61 0.02 -0.09 -0.04 0.89 0.17 3dknA1 GLY 188 H -0.21 0.44 0.20 -0.55 8.43 8.30 3dknA1 GLY 188 HA2 -0.03 0.02 0.33 -0.51 4.01 3.81 3dknA1 GLY 188 HA3 -0.03 0.00 0.43 -0.51 4.01 3.90 3dknA1 PRO 189 HA 0.10 0.11 0.48 -0.51 4.44 4.61 3dknA1 PRO 189 HB2 0.03 -0.17 0.21 -0.04 2.28 2.31 3dknA1 PRO 189 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 3dknA1 PRO 189 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 3dknA1 PRO 189 HG3 0.05 0.06 0.09 -0.04 2.03 2.18 3dknA1 PRO 189 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 3dknA1 PRO 189 HD3 0.04 0.11 0.19 -0.04 3.65 3.95 3dknA1 GLU 190 H 0.02 0.13 -0.01 -0.55 8.60 8.19 3dknA1 GLU 190 HA 0.03 0.10 0.43 -0.75 4.29 4.10 3dknA1 GLU 190 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.06 3dknA1 GLU 190 HB3 -0.04 0.02 0.15 -0.04 1.99 2.08 3dknA1 GLU 190 HG2 0.01 0.02 -0.00 -0.04 2.34 2.32 3dknA1 GLU 190 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3dknA1 GLY 191 H 0.11 0.38 -1.86 -0.55 8.43 6.51 3dknA1 GLY 191 HA2 -0.10 0.13 -0.03 -0.51 4.01 3.50 3dknA1 GLY 191 HA3 -0.13 0.11 -0.23 -0.51 4.01 3.25 3dknA1 TYR 192 H 0.00 0.62 0.40 -0.55 8.29 8.76 3dknA1 TYR 192 HA 0.13 0.04 0.59 -0.75 4.56 4.58 3dknA1 TYR 192 HB2 -0.06 -0.01 0.28 -0.04 3.06 3.22 3dknA1 TYR 192 HB3 0.01 0.10 0.07 -0.04 2.98 3.12 3dknA1 TYR 192 HD2 0.11 -0.02 0.06 -0.04 7.15 7.27 3dknA1 TYR 192 HE2 -0.05 -0.04 0.03 -0.04 6.85 6.74 3dknA1 LEU 193 H -0.20 0.79 0.29 -0.55 8.37 8.70 3dknA1 LEU 193 HA -0.02 -0.01 0.33 -0.75 4.35 3.90 3dknA1 LEU 193 HB2 -0.38 -0.03 0.12 -0.04 1.64 1.31 3dknA1 LEU 193 HB3 -1.09 0.08 0.11 -0.04 1.64 0.71 3dknA1 LEU 193 HG -0.12 -0.04 -0.15 -0.04 1.64 1.29 3dknA1 LEU 193 HD13 -0.03 -0.01 0.08 -0.04 0.93 0.93 3dknA1 LEU 193 HD23 -0.39 0.00 -0.02 -0.04 0.89 0.44 3dknA1 TRP 194 H -0.23 0.25 -0.51 -0.55 7.97 6.94 3dknA1 TRP 194 HA 0.02 0.00 0.49 -0.75 4.62 4.39 3dknA1 TRP 194 HB2 -0.01 0.20 0.08 -0.04 3.23 3.46 3dknA1 TRP 194 HB3 -0.02 -0.05 0.02 -0.04 3.23 3.13 3dknA1 TRP 194 HD1 -0.03 0.21 0.10 -0.04 7.22 7.45 3dknA1 TRP 194 HE1 -0.05 0.32 0.19 -0.04 10.20 10.62 3dknA1 TRP 194 HE3 0.03 -0.07 -0.12 -0.04 7.59 7.39 3dknA1 TRP 194 HZ2 -0.02 0.02 0.05 -0.04 7.44 7.45 3dknA1 TRP 194 HZ3 0.03 -0.03 -0.04 -0.04 7.13 7.05 3dknA1 TRP 194 HH2 0.01 -0.03 -0.00 -0.04 7.19 7.13 3dknA1 LYS 195 H 0.20 0.61 0.05 -0.55 8.42 8.72 3dknA1 LYS 195 HA -0.13 -0.04 0.34 -0.75 4.32 3.75 3dknA1 LYS 195 HB2 0.22 0.12 0.23 -0.04 1.87 2.40 3dknA1 LYS 195 HB3 -0.55 -0.09 0.03 -0.04 1.79 1.15 3dknA1 LYS 195 HG2 -0.09 -0.10 0.06 -0.04 1.46 1.29 3dknA1 LYS 195 HG3 0.03 0.12 0.03 -0.04 1.46 1.61 3dknA1 LYS 195 HD2 -0.03 0.12 -0.04 -0.04 1.69 1.70 3dknA1 LYS 195 HD3 0.60 -0.10 0.02 -0.04 1.68 2.16 3dknA1 LYS 195 HE2 0.07 -0.09 0.02 -0.04 2.99 2.94 3dknA1 LYS 195 HE3 -0.01 0.03 0.02 -0.04 2.99 3.00 3dknA1 PHE 196 H 0.27 0.53 -0.81 -0.55 8.34 7.78 3dknA1 PHE 196 HA 0.05 -0.01 0.57 -0.75 4.62 4.47 3dknA1 PHE 196 HB2 0.16 -0.09 -0.26 -0.04 3.15 2.91 3dknA1 PHE 196 HB3 0.08 0.22 0.06 -0.04 3.06 3.38 3dknA1 PHE 196 HD2 0.09 0.09 -0.02 -0.04 7.28 7.41 3dknA1 PHE 196 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3dknA1 PHE 196 HZ 0.03 0.01 -0.07 -0.04 7.32 7.25 3dknA1 LEU 197 H 0.28 0.64 0.24 -0.55 8.37 8.98 3dknA1 LEU 197 HA -0.10 -0.04 0.46 -0.75 4.35 3.92 3dknA1 LEU 197 HB2 0.39 0.19 0.40 -0.04 1.64 2.58 3dknA1 LEU 197 HB3 0.19 -0.05 0.02 -0.04 1.64 1.77 3dknA1 LEU 197 HG 0.23 -0.04 0.03 -0.04 1.64 1.82 3dknA1 LEU 197 HD13 0.19 -0.02 0.06 -0.04 0.93 1.12 3dknA1 LEU 197 HD23 0.41 0.02 -0.00 -0.04 0.89 1.28 3dknA1 ASN 198 H 0.04 1.15 -0.04 -0.55 8.53 9.12 3dknA1 ASN 198 HA -0.06 0.00 0.45 -0.75 4.76 4.40 3dknA1 ASN 198 HB2 -0.03 -0.03 -0.01 -0.04 2.88 2.77 3dknA1 ASN 198 HB3 -0.06 0.10 -0.07 -0.04 2.79 2.71 3dknA1 ASN 198 HD21 -0.06 -0.00 -0.05 -0.04 7.03 6.88 3dknA1 ASN 198 HD22 -0.06 0.00 -0.02 -0.04 7.74 7.62 3dknA1 SER 199 H -0.19 0.45 -0.34 -0.55 8.46 7.82 3dknA1 SER 199 HA -0.13 -0.02 0.30 -0.75 4.49 3.87 3dknA1 SER 199 HB2 -0.28 0.25 0.27 -0.04 3.95 4.15 3dknA1 SER 199 HB3 -0.24 0.10 0.22 -0.04 3.93 3.97 3dknA1 LEU 200 H -0.31 0.41 -0.60 -0.55 8.37 7.33 3dknA1 LEU 200 HA -0.19 -0.02 0.50 -0.75 4.35 3.89 3dknA1 LEU 200 HB2 -0.35 0.17 0.21 -0.04 1.64 1.63 3dknA1 LEU 200 HB3 -0.14 -0.00 -0.02 -0.04 1.64 1.43 3dknA1 LEU 200 HG -0.58 -0.04 -0.01 -0.04 1.64 0.96 3dknA1 LEU 200 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3dknA1 LEU 200 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.81 3dknA1 ILE 201 H -0.11 0.43 0.07 -0.55 8.25 8.08 3dknA1 ILE 201 HA -0.05 0.01 0.44 -0.75 4.18 3.83 3dknA1 ILE 201 HB -0.06 0.08 0.25 -0.04 1.89 2.12 3dknA1 ILE 201 HG12 -0.04 -0.04 0.06 -0.04 1.49 1.44 3dknA1 ILE 201 HG13 -0.05 0.15 0.13 -0.04 1.21 1.40 3dknA1 ILE 201 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3dknA1 ILE 201 HD13 -0.04 -0.03 0.00 -0.04 0.88 0.77 3dknA1 GLN 202 H -0.08 0.74 -0.02 -0.55 8.47 8.57 3dknA1 GLN 202 HA -0.04 -0.02 0.32 -0.75 4.36 3.87 3dknA1 GLN 202 HB2 -0.07 0.09 0.01 -0.04 2.15 2.14 3dknA1 GLN 202 HB3 -0.05 -0.03 -0.10 -0.04 2.02 1.81 3dknA1 GLN 202 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.27 3dknA1 GLN 202 HG3 -0.03 0.00 0.05 -0.04 2.39 2.37 3dknA1 GLN 202 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 3dknA1 GLN 202 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 3dknA1 GLY 203 H -0.06 0.22 -0.90 -0.55 8.43 7.14 3dknA1 GLY 203 HA2 -0.03 0.07 0.29 -0.51 4.01 3.84 3dknA1 GLY 203 HA3 -0.02 0.08 0.66 -0.51 4.01 4.21 3dknA1 VAL 204 H -0.04 0.35 -0.06 -0.55 8.24 7.94 3dknA1 VAL 204 HA -0.00 0.18 0.86 -0.75 4.13 4.42 3dknA1 VAL 204 HB 0.02 -0.05 0.10 -0.04 2.12 2.14 3dknA1 VAL 204 HG13 -0.00 0.02 -0.30 -0.04 0.97 0.64 3dknA1 VAL 204 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.86 3dknA1 PRO 205 HA -0.10 -0.03 0.15 -0.51 4.44 3.95 3dknA1 PRO 205 HB2 0.04 -0.02 0.09 -0.04 2.28 2.36 3dknA1 PRO 205 HB3 0.04 -0.01 0.00 -0.04 2.02 2.01 3dknA1 PRO 205 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 3dknA1 PRO 205 HG3 -0.05 0.05 0.07 -0.04 2.03 2.05 3dknA1 PRO 205 HD2 0.00 0.12 -0.09 -0.04 3.68 3.67 3dknA1 PRO 205 HD3 -0.03 0.11 -0.52 -0.04 3.65 3.17 3dknA1 ASN 206 H 0.05 0.14 0.09 -0.55 8.53 8.26 3dknA1 ASN 206 HA 0.15 0.20 0.97 -0.75 4.76 5.32 3dknA1 ASN 206 HB2 0.23 0.20 0.15 -0.04 2.88 3.42 3dknA1 ASN 206 HB3 0.55 -0.04 0.24 -0.04 2.79 3.49 3dknA1 ASN 206 HD21 0.16 0.00 0.01 -0.04 7.03 7.16 3dknA1 ASN 206 HD22 0.34 0.10 0.04 -0.04 7.74 8.17 3dknA1 ILE 207 H 0.13 0.32 0.19 -0.55 8.25 8.34 3dknA1 ILE 207 HA 0.17 0.08 0.42 -0.75 4.18 4.09 3dknA1 ILE 207 HB 0.08 0.09 0.12 -0.04 1.89 2.13 3dknA1 ILE 207 HG12 -0.00 -0.05 0.14 -0.04 1.49 1.54 3dknA1 ILE 207 HG13 0.03 0.01 0.08 -0.04 1.21 1.29 3dknA1 ILE 207 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 3dknA1 ILE 207 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3dknA1 GLU 208 H 0.11 0.09 -0.43 -0.55 8.60 7.82 3dknA1 GLU 208 HA -0.05 0.15 0.62 -0.75 4.29 4.26 3dknA1 GLU 208 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 3dknA1 GLU 208 HB3 -0.20 0.07 -0.02 -0.04 1.99 1.80 3dknA1 GLU 208 HG2 -0.07 0.02 0.06 -0.04 2.34 2.31 3dknA1 GLU 208 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 3dknA1 TYR 209 H 0.30 0.37 -0.22 -0.55 8.29 8.19 3dknA1 TYR 209 HA 0.19 0.21 0.74 -0.75 4.56 4.94 3dknA1 TYR 209 HB2 0.32 0.10 0.07 -0.04 3.06 3.50 3dknA1 TYR 209 HB3 0.32 0.04 -0.16 -0.04 2.98 3.13 3dknA1 TYR 209 HD2 0.22 -0.03 0.02 -0.04 7.15 7.31 3dknA1 TYR 209 HE2 0.06 0.01 0.00 -0.04 6.85 6.89 3dknA1 ILE 210 H 0.08 0.11 -0.09 -0.55 8.25 7.80 3dknA1 ILE 210 HA -0.19 0.16 0.63 -0.75 4.18 4.02 3dknA1 ILE 210 HB -1.50 0.03 0.02 -0.04 1.89 0.39 3dknA1 ILE 210 HG12 -0.31 -0.02 -0.27 -0.04 1.49 0.85 3dknA1 ILE 210 HG13 -0.45 -0.01 0.04 -0.04 1.21 0.75 3dknA1 ILE 210 HG23 -0.25 0.04 0.04 -0.04 0.93 0.72 3dknA1 ILE 210 HD13 -0.52 0.01 -0.04 -0.04 0.88 0.29 3dknA1 ALA 211 H -0.10 0.15 -0.22 -0.55 8.40 7.69 3dknA1 ALA 211 HA -0.13 -0.01 0.37 -0.75 4.34 3.82 3dknA1 ALA 211 HB3 -0.11 0.12 0.16 -0.04 1.41 1.54 3dknA1 PRO 212 HA -0.20 0.12 0.37 -0.51 4.44 4.22 3dknA1 PRO 212 HB2 -0.39 -0.03 -0.04 -0.04 2.28 1.78 3dknA1 PRO 212 HB3 -0.30 0.08 0.13 -0.04 2.02 1.89 3dknA1 PRO 212 HG2 -0.68 0.02 -0.18 -0.04 2.03 1.15 3dknA1 PRO 212 HG3 -1.03 0.11 -0.00 -0.04 2.03 1.06 3dknA1 PRO 212 HD2 -0.26 -0.04 -0.53 -0.04 3.68 2.80 3dknA1 PRO 212 HD3 -0.26 0.17 0.07 -0.04 3.65 3.59 3dknA1 ILE 213 H -0.26 0.28 -0.63 -0.55 8.25 7.09 3dknA1 ILE 213 HA -0.18 -0.01 0.51 -0.75 4.18 3.74 3dknA1 ILE 213 HB -0.19 0.23 0.15 -0.04 1.89 2.04 3dknA1 ILE 213 HG12 -0.11 -0.04 0.06 -0.04 1.49 1.36 3dknA1 ILE 213 HG13 -0.14 0.01 0.00 -0.04 1.21 1.04 3dknA1 ILE 213 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 3dknA1 ILE 213 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.77 3dknA1 ILE 214 H -0.17 0.72 0.17 -0.55 8.25 8.41 3dknA1 ILE 214 HA -0.12 -0.03 0.46 -0.75 4.18 3.74 3dknA1 ILE 214 HB -0.12 0.03 0.17 -0.04 1.89 1.93 3dknA1 ILE 214 HG12 -0.15 -0.08 0.04 -0.04 1.49 1.27 3dknA1 ILE 214 HG13 -0.17 0.40 0.19 -0.04 1.21 1.59 3dknA1 ILE 214 HG23 -0.08 -0.03 0.00 -0.04 0.93 0.78 3dknA1 ILE 214 HD13 -0.12 -0.03 -0.02 -0.04 0.88 0.67 3dknA1 GLY 215 H -0.15 0.43 -0.03 -0.55 8.43 8.13 3dknA1 GLY 215 HA2 -0.12 -0.02 0.31 -0.51 4.01 3.67 3dknA1 GLY 215 HA3 -0.15 0.27 0.38 -0.51 4.01 4.00 3dknA1 THR 216 H -0.24 0.37 -0.52 -0.55 8.28 7.33 3dknA1 THR 216 HA -0.50 -0.03 0.41 -0.75 4.39 3.51 3dknA1 THR 216 HB -0.36 0.18 0.16 -0.04 4.32 4.25 3dknA1 THR 216 HG23 -1.18 -0.01 -0.02 -0.04 1.22 -0.03 3dknA1 ILE 217 H -0.21 0.47 0.10 -0.55 8.25 8.05 3dknA1 ILE 217 HA -0.05 -0.01 0.40 -0.75 4.18 3.76 3dknA1 ILE 217 HB -0.07 -0.01 0.19 -0.04 1.89 1.95 3dknA1 ILE 217 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 3dknA1 ILE 217 HG13 -0.11 0.28 0.21 -0.04 1.21 1.55 3dknA1 ILE 217 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 3dknA1 ILE 217 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 3dknA1 ILE 218 H -0.11 0.46 -0.09 -0.55 8.25 7.97 3dknA1 ILE 218 HA -0.03 -0.04 0.30 -0.75 4.18 3.66 3dknA1 ILE 218 HB -0.09 0.17 0.05 -0.04 1.89 1.97 3dknA1 ILE 218 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.36 3dknA1 ILE 218 HG13 -0.07 0.04 -0.02 -0.04 1.21 1.12 3dknA1 ILE 218 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3dknA1 ILE 218 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.68 3dknA1 VAL 219 H -0.15 0.66 -0.15 -0.55 8.24 8.04 3dknA1 VAL 219 HA -0.06 -0.05 0.36 -0.75 4.13 3.63 3dknA1 VAL 219 HB -0.24 0.14 0.15 -0.04 2.12 2.12 3dknA1 VAL 219 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 3dknA1 VAL 219 HG23 -0.11 -0.03 0.01 -0.04 0.95 0.78 3dknA1 PHE 220 H -0.13 0.59 0.00 -0.55 8.34 8.25 3dknA1 PHE 220 HA -0.04 -0.08 0.29 -0.75 4.62 4.04 3dknA1 PHE 220 HB2 -0.03 0.15 0.20 -0.04 3.15 3.43 3dknA1 PHE 220 HB3 -0.03 -0.07 -0.03 -0.04 3.06 2.89 3dknA1 PHE 220 HD2 -0.04 -0.07 -0.04 -0.04 7.28 7.10 3dknA1 PHE 220 HE2 -0.03 -0.06 -0.05 -0.04 7.38 7.21 3dknA1 PHE 220 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 3dknA1 LEU 221 H 0.12 0.75 -0.16 -0.55 8.37 8.53 3dknA1 LEU 221 HA 0.07 -0.05 0.39 -0.75 4.35 4.01 3dknA1 LEU 221 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 3dknA1 LEU 221 HB3 0.05 -0.08 0.01 -0.04 1.64 1.57 3dknA1 LEU 221 HG 0.06 0.17 -0.01 -0.04 1.64 1.82 3dknA1 LEU 221 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3dknA1 LEU 221 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 3dknA1 MET 222 H 0.03 0.72 0.04 -0.55 8.47 8.72 3dknA1 MET 222 HA 0.04 -0.06 0.45 -0.75 4.52 4.20 3dknA1 MET 222 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 3dknA1 MET 222 HB3 -0.02 0.13 0.27 -0.04 2.03 2.37 3dknA1 MET 222 HG2 -0.04 -0.02 -0.27 -0.04 2.63 2.26 3dknA1 MET 222 HG3 -0.05 -0.06 -0.04 -0.04 2.56 2.37 3dknA1 MET 222 HE3 -0.07 -0.00 -0.07 -0.04 2.10 1.92 3dknA1 VAL 223 H 0.03 0.58 0.05 -0.55 8.24 8.35 3dknA1 VAL 223 HA 0.02 -0.08 0.26 -0.75 4.13 3.57 3dknA1 VAL 223 HB 0.07 0.11 -0.10 -0.04 2.12 2.15 3dknA1 VAL 223 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 3dknA1 VAL 223 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 3dknA1 VAL 224 H 0.06 0.66 -0.45 -0.55 8.24 7.96 3dknA1 VAL 224 HA -0.02 -0.02 0.44 -0.75 4.13 3.78 3dknA1 VAL 224 HB 0.02 0.19 0.18 -0.04 2.12 2.47 3dknA1 VAL 224 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.62 3dknA1 VAL 224 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.81 3dknA1 TYR 225 H 0.16 0.59 0.13 -0.55 8.29 8.61 3dknA1 TYR 225 HA -0.01 -0.03 0.39 -0.75 4.56 4.16 3dknA1 TYR 225 HB2 0.01 0.07 0.22 -0.04 3.06 3.32 3dknA1 TYR 225 HB3 0.03 0.02 0.22 -0.04 2.98 3.21 3dknA1 TYR 225 HD2 0.02 0.02 -0.32 -0.04 7.15 6.82 3dknA1 TYR 225 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 3dknA1 ALA 226 H 0.24 0.48 -0.17 -0.55 8.40 8.40 3dknA1 ALA 226 HA 0.31 -0.04 0.38 -0.75 4.34 4.23 3dknA1 ALA 226 HB3 0.26 0.01 0.01 -0.04 1.41 1.65 3dknA1 GLU 227 H 0.09 0.49 -0.29 -0.55 8.60 8.34 3dknA1 GLU 227 HA 0.11 -0.15 0.41 -0.75 4.29 3.90 3dknA1 GLU 227 HB2 0.02 0.21 0.20 -0.04 2.09 2.48 3dknA1 GLU 227 HB3 -0.06 0.02 0.04 -0.04 1.99 1.95 3dknA1 GLU 227 HG2 0.06 -0.10 0.06 -0.04 2.34 2.31 3dknA1 GLU 227 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 3dknA1 CYS 228 H 0.05 0.59 -0.53 -0.55 8.50 8.06 3dknA1 CYS 228 HA -0.06 0.02 0.67 -0.75 4.58 4.45 3dknA1 CYS 228 HB2 -0.14 0.11 0.23 -0.04 2.97 3.13 3dknA1 CYS 228 HB3 -0.12 -0.11 0.01 -0.04 2.97 2.70 3dknA1 MET 229 H 0.08 0.21 0.11 -0.55 8.47 8.32 3dknA1 MET 229 HA 0.02 -0.07 0.40 -0.75 4.52 4.11 3dknA1 MET 229 HB2 0.10 0.03 0.07 -0.04 2.15 2.31 3dknA1 MET 229 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 3dknA1 MET 229 HG2 0.11 -0.04 0.09 -0.04 2.63 2.74 3dknA1 MET 229 HG3 0.19 0.10 0.16 -0.04 2.56 2.96 3dknA1 MET 229 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.04 3dknA1 ARG 230 H 0.02 0.20 0.28 -0.55 8.46 8.41 3dknA1 ARG 230 HA 0.10 0.16 0.52 -0.75 4.34 4.37 3dknA1 ARG 230 HB2 0.04 -0.04 -0.04 -0.04 1.90 1.82 3dknA1 ARG 230 HB3 0.07 -0.16 0.13 -0.04 1.80 1.79 3dknA1 ARG 230 HG2 0.11 -0.13 0.23 -0.04 1.67 1.83 3dknA1 ARG 230 HG3 0.06 1.06 -0.39 -0.04 1.67 2.36 3dknA1 ARG 230 HD2 0.05 -0.09 -0.01 -0.04 3.22 3.13 3dknA1 ARG 230 HD3 0.09 -0.15 0.00 -0.04 3.22 3.13 3dknA1 VAL 231 H 0.07 0.13 0.09 -0.55 8.24 7.99 3dknA1 VAL 231 HA 0.02 0.10 0.74 -0.75 4.13 4.24 3dknA1 VAL 231 HB 0.07 0.71 0.52 -0.04 2.12 3.38 3dknA1 VAL 231 HG13 0.04 -0.56 0.23 -0.04 0.97 0.64 3dknA1 VAL 231 HG23 0.07 -0.01 0.16 -0.04 0.95 1.13 3dknA1 GLU 232 H 0.05 0.28 0.19 -0.55 8.60 8.57 3dknA1 GLU 232 HA 0.03 0.01 0.44 -0.75 4.29 4.02 3dknA1 GLU 232 HB2 0.02 -0.03 -0.05 -0.04 2.09 1.99 3dknA1 GLU 232 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3dknA1 GLU 232 HG2 0.02 -0.02 0.24 -0.04 2.34 2.54 3dknA1 GLU 232 HG3 0.01 0.17 -0.60 -0.04 2.34 1.89 3dknA1 ILE 233 H 0.02 0.13 0.10 -0.55 8.25 7.96 3dknA1 ILE 233 HA 0.03 0.02 0.36 -0.75 4.18 3.84 3dknA1 ILE 233 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 3dknA1 ILE 233 HG12 -0.05 -0.29 0.11 -0.04 1.49 1.22 3dknA1 ILE 233 HG13 -0.09 0.10 -0.16 -0.04 1.21 1.02 3dknA1 ILE 233 HG23 -0.02 0.06 0.04 -0.04 0.93 0.96 3dknA1 ILE 233 HD13 -0.10 0.09 -0.21 -0.04 0.88 0.62 3dknA1 PRO 234 HA -0.06 0.04 0.45 -0.51 4.44 4.36 3dknA1 PRO 234 HB2 0.64 0.04 0.13 -0.04 2.28 3.05 3dknA1 PRO 234 HB3 -0.68 0.02 0.14 -0.04 2.02 1.46 3dknA1 PRO 234 HG2 0.60 0.04 0.03 -0.04 2.03 2.66 3dknA1 PRO 234 HG3 0.13 0.02 -0.06 -0.04 2.03 2.08 3dknA1 PRO 234 HD2 0.18 0.23 -0.27 -0.04 3.68 3.78 3dknA1 PRO 234 HD3 0.08 0.11 0.42 -0.04 3.65 4.22 3dknA1 LEU 235 H -0.03 0.19 -0.13 -0.55 8.37 7.84 3dknA1 LEU 235 HA -0.13 0.04 0.31 -0.75 4.35 3.82 3dknA1 LEU 235 HB2 -0.11 0.20 0.00 -0.04 1.64 1.70 3dknA1 LEU 235 HB3 -0.10 -0.04 0.17 -0.04 1.64 1.63 3dknA1 LEU 235 HG -0.03 0.02 -0.05 -0.04 1.64 1.53 3dknA1 LEU 235 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 3dknA1 LEU 235 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3dknA1 ALA 236 H -0.06 0.20 -0.14 -0.55 8.40 7.85 3dknA1 ALA 236 HA -0.06 0.19 0.76 -0.75 4.34 4.48 3dknA1 ALA 236 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 3dknA1 HIS 237 H -0.49 0.07 -0.63 -0.55 8.41 6.83 3dknA1 HIS 237 HA -0.02 -0.20 0.05 -0.75 4.63 3.71 3dknA1 HIS 237 HB2 -0.01 -0.62 -0.47 -0.04 3.26 2.12 3dknA1 HIS 237 HB3 -0.01 -0.42 -0.34 -0.04 3.20 2.39 3dknA1 HIS 237 HD2 -0.01 0.01 -0.12 -0.04 6.97 6.80 3dknA1 HIS 237 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 3dknA1 GLY 238 H 0.06 0.07 0.28 -0.55 8.43 8.29 3dknA1 GLY 238 HA2 0.08 0.08 0.18 -0.51 4.01 3.84 3dknA1 GLY 238 HA3 0.21 -0.11 -0.64 -0.51 4.01 2.96 3dknA1 ARG 239 H 0.00 0.14 0.03 -0.55 8.46 8.08 3dknA1 ARG 239 HA 0.08 0.17 -0.66 -0.75 4.34 3.18 3dknA1 ARG 239 HB2 0.01 0.07 0.06 -0.04 1.90 2.00 3dknA1 ARG 239 HB3 0.02 0.12 0.21 -0.04 1.80 2.12 3dknA1 ARG 239 HG2 0.01 0.10 0.05 -0.04 1.67 1.79 3dknA1 ARG 239 HG3 0.03 -0.02 0.23 -0.04 1.67 1.87 3dknA1 ARG 239 HD2 0.02 0.12 -0.08 -0.04 3.22 3.24 3dknA1 ARG 239 HD3 0.04 -0.89 -0.47 -0.04 3.22 1.86 3dknA1 ILE 240 H 0.05 0.20 -0.08 -0.55 8.25 7.87 3dknA1 ILE 240 HA 0.18 -0.04 -0.36 -0.75 4.18 3.20 3dknA1 ILE 240 HB -0.00 0.09 0.10 -0.04 1.89 2.04 3dknA1 ILE 240 HG12 -0.05 -0.01 0.09 -0.04 1.49 1.48 3dknA1 ILE 240 HG13 -0.30 0.02 0.04 -0.04 1.21 0.93 3dknA1 ILE 240 HG23 -0.06 0.09 0.20 -0.04 0.93 1.12 3dknA1 ILE 240 HD13 -0.95 -0.06 -0.16 -0.04 0.88 -0.33 3dknA1 LYS 241 H 0.09 0.56 0.02 -0.55 8.42 8.54 3dknA1 LYS 241 HA -0.01 0.10 0.87 -0.75 4.32 4.53 3dknA1 LYS 241 HB2 0.01 0.04 0.02 -0.04 1.87 1.89 3dknA1 LYS 241 HB3 0.03 -0.03 -0.14 -0.04 1.79 1.61 3dknA1 LYS 241 HG2 -0.04 -0.09 -0.01 -0.04 1.46 1.28 3dknA1 LYS 241 HG3 -0.05 0.14 -0.12 -0.04 1.46 1.39 3dknA1 LYS 241 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 3dknA1 LYS 241 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.50 3dknA1 LYS 241 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 3dknA1 LYS 241 HE3 -0.04 0.10 0.00 -0.04 2.99 3.01 3dknA1 GLY 242 H -0.20 -0.01 -0.16 -0.55 8.43 7.52 3dknA1 GLY 242 HA2 -0.16 0.13 0.39 -0.51 4.01 3.86 3dknA1 GLY 242 HA3 -0.41 0.02 0.25 -0.51 4.01 3.36 3dknA1 ALA 243 H -0.14 0.11 0.10 -0.55 8.40 7.91 3dknA1 ALA 243 HA -0.08 0.12 0.41 -0.75 4.34 4.04 3dknA1 ALA 243 HB3 -0.10 0.10 0.25 -0.04 1.41 1.62 3dknA1 VAL 244 H -0.13 0.14 0.07 -0.55 8.24 7.77 3dknA1 VAL 244 HA -0.10 0.05 0.27 -0.75 4.13 3.59 3dknA1 VAL 244 HB -0.13 0.05 -0.08 -0.04 2.12 1.91 3dknA1 VAL 244 HG13 -0.13 -0.04 -0.01 -0.04 0.97 0.74 3dknA1 VAL 244 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.78 3dknA1 GLY 245 H -0.16 0.05 0.07 -0.55 8.43 7.84 3dknA1 GLY 245 HA2 -0.10 0.02 0.37 -0.51 4.01 3.79 3dknA1 GLY 245 HA3 -0.09 0.08 0.66 -0.51 4.01 4.16 3dknA1 LYS 246 H -0.19 0.08 0.15 -0.55 8.42 7.90 3dknA1 LYS 246 HA -0.95 -0.02 0.38 -0.75 4.32 2.98 3dknA1 LYS 246 HB2 -0.00 -0.25 0.32 -0.04 1.87 1.90 3dknA1 LYS 246 HB3 -0.13 -0.27 0.31 -0.04 1.79 1.66 3dknA1 LYS 246 HG2 -0.06 -0.10 0.01 -0.04 1.46 1.27 3dknA1 LYS 246 HG3 -0.02 0.28 0.04 -0.04 1.46 1.73 3dknA1 LYS 246 HD2 0.06 -0.08 -0.37 -0.04 1.69 1.26 3dknA1 LYS 246 HD3 0.01 -0.27 0.04 -0.04 1.68 1.42 3dknA1 LYS 246 HE2 0.00 -0.07 -0.00 -0.04 2.99 2.88 3dknA1 LYS 246 HE3 0.03 0.14 0.07 -0.04 2.99 3.19 3dknA1 TYR 247 H 0.13 0.05 -0.01 -0.55 8.29 7.90 3dknA1 TYR 247 HA 0.01 -0.10 0.41 -0.75 4.56 4.12 3dknA1 TYR 247 HB2 0.01 0.10 0.08 -0.04 3.06 3.21 3dknA1 TYR 247 HB3 0.02 0.02 0.15 -0.04 2.98 3.13 3dknA1 TYR 247 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 3dknA1 TYR 247 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3dknA1 PRO 248 HA 0.09 0.23 0.69 -0.51 4.44 4.94 3dknA1 PRO 248 HB2 0.09 -0.12 0.13 -0.04 2.28 2.34 3dknA1 PRO 248 HB3 0.09 0.12 -0.08 -0.04 2.02 2.11 3dknA1 PRO 248 HG2 0.09 -0.02 0.09 -0.04 2.03 2.14 3dknA1 PRO 248 HG3 0.10 0.08 0.01 -0.04 2.03 2.18 3dknA1 PRO 248 HD2 0.19 0.16 0.09 -0.04 3.68 4.07 3dknA1 PRO 248 HD3 0.27 0.02 0.09 -0.04 3.65 3.98 3dknA1 ILE 249 H 0.09 0.05 0.04 -0.55 8.25 7.88 3dknA1 ILE 249 HA 0.10 0.13 0.92 -0.75 4.18 4.57 3dknA1 ILE 249 HB 0.12 0.11 0.15 -0.04 1.89 2.23 3dknA1 ILE 249 HG12 0.06 -0.14 -0.46 -0.04 1.49 0.90 3dknA1 ILE 249 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 3dknA1 ILE 249 HG23 0.08 -0.48 0.21 -0.04 0.93 0.69 3dknA1 ILE 249 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 3dknA1 LYS 250 H 0.11 0.08 0.18 -0.55 8.42 8.24 3dknA1 LYS 250 HA 0.03 -0.02 0.34 -0.75 4.32 3.91 3dknA1 LYS 250 HB2 0.07 0.04 0.08 -0.04 1.87 2.02 3dknA1 LYS 250 HB3 -0.35 -0.08 0.15 -0.04 1.79 1.47 3dknA1 LYS 250 HG2 -0.03 0.00 0.14 -0.04 1.46 1.53 3dknA1 LYS 250 HG3 0.04 0.02 0.20 -0.04 1.46 1.68 3dknA1 LYS 250 HD2 0.00 0.03 0.19 -0.04 1.69 1.87 3dknA1 LYS 250 HD3 -0.12 -0.22 0.15 -0.04 1.68 1.45 3dknA1 LYS 250 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.95 3dknA1 LYS 250 HE3 0.01 0.05 0.10 -0.04 2.99 3.10 3dknA1 PHE 251 H -0.14 -0.06 0.03 -0.55 8.34 7.61 3dknA1 PHE 251 HA 0.07 0.15 0.39 -0.75 4.62 4.48 3dknA1 PHE 251 HB2 0.02 0.46 0.46 -0.04 3.15 4.05 3dknA1 PHE 251 HB3 0.02 0.03 -0.01 -0.04 3.06 3.06 3dknA1 PHE 251 HD2 0.02 0.22 -0.35 -0.04 7.28 7.13 3dknA1 PHE 251 HE2 0.01 -0.03 -0.22 -0.04 7.38 7.11 3dknA1 PHE 251 HZ 0.01 0.25 -0.45 -0.04 7.32 7.08 3dknA1 VAL 252 H 0.18 0.24 0.15 -0.55 8.24 8.27 3dknA1 VAL 252 HA 0.19 0.22 0.79 -0.75 4.13 4.57 3dknA1 VAL 252 HB 0.15 -0.02 -0.07 -0.04 2.12 2.15 3dknA1 VAL 252 HG13 0.34 0.02 -0.17 -0.04 0.97 1.12 3dknA1 VAL 252 HG23 0.16 -0.02 0.14 -0.04 0.95 1.19 3dknA1 TYR 253 H 0.22 0.21 0.12 -0.55 8.29 8.29 3dknA1 TYR 253 HA -0.01 0.07 0.23 -0.75 4.56 4.10 3dknA1 TYR 253 HB2 0.05 0.06 0.12 -0.04 3.06 3.25 3dknA1 TYR 253 HB3 0.05 0.03 0.08 -0.04 2.98 3.10 3dknA1 TYR 253 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 3dknA1 TYR 253 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.82 3dknA1 VAL 254 H -0.07 0.01 -1.13 -0.55 8.24 6.50 3dknA1 VAL 254 HA -0.25 0.11 0.47 -0.75 4.13 3.71 3dknA1 VAL 254 HB -0.15 0.01 0.08 -0.04 2.12 2.02 3dknA1 VAL 254 HG13 -0.26 0.05 -0.17 -0.04 0.97 0.54 3dknA1 VAL 254 HG23 -0.16 -0.05 -0.11 -0.04 0.95 0.59 3dknA1 SER 255 H -0.12 0.25 -0.09 -0.55 8.46 7.95 3dknA1 SER 255 HA -0.22 0.14 0.43 -0.75 4.49 4.08 3dknA1 SER 255 HB2 -0.05 0.15 -0.08 -0.04 3.95 3.93 3dknA1 SER 255 HB3 -0.08 -0.08 0.17 -0.04 3.93 3.90 3dknA1 ASN 256 H -0.26 0.53 -0.58 -0.55 8.53 7.67 3dknA1 ASN 256 HA -0.06 0.10 0.47 -0.75 4.76 4.51 3dknA1 ASN 256 HB2 0.14 0.10 0.02 -0.04 2.88 3.09 3dknA1 ASN 256 HB3 -0.08 -0.12 0.19 -0.04 2.79 2.74 3dknA1 ASN 256 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.04 3dknA1 ASN 256 HD22 0.35 -0.00 -0.03 -0.04 7.74 8.02 3dknA1 ILE 257 H -0.30 0.20 0.09 -0.55 8.25 7.69 3dknA1 ILE 257 HA -0.21 -0.00 0.29 -0.75 4.18 3.50 3dknA1 ILE 257 HB -0.61 0.03 0.14 -0.04 1.89 1.41 3dknA1 ILE 257 HG12 -0.16 0.06 -0.01 -0.04 1.49 1.34 3dknA1 ILE 257 HG13 -0.16 -0.01 0.02 -0.04 1.21 1.01 3dknA1 ILE 257 HG23 -1.42 0.02 -0.24 -0.04 0.93 -0.74 3dknA1 ILE 257 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.78 3dknA1 PRO 258 HA -0.18 0.10 0.27 -0.51 4.44 4.12 3dknA1 PRO 258 HB2 -0.16 0.03 -0.06 -0.04 2.28 2.05 3dknA1 PRO 258 HB3 -0.05 0.06 -0.14 -0.04 2.02 1.84 3dknA1 PRO 258 HG2 -0.35 0.04 -0.02 -0.04 2.03 1.65 3dknA1 PRO 258 HG3 -0.63 0.14 -0.10 -0.04 2.03 1.39 3dknA1 PRO 258 HD2 -0.38 -0.10 -0.80 -0.04 3.68 2.36 3dknA1 PRO 258 HD3 -0.90 0.12 -0.02 -0.04 3.65 2.81 3dknA1 VAL 259 H -0.18 0.51 -0.13 -0.55 8.24 7.89 3dknA1 VAL 259 HA -0.21 -0.03 0.42 -0.75 4.13 3.55 3dknA1 VAL 259 HB -0.12 0.27 0.20 -0.04 2.12 2.43 3dknA1 VAL 259 HG13 -0.12 -0.00 -0.24 -0.04 0.97 0.57 3dknA1 VAL 259 HG23 -0.13 -0.04 0.02 -0.04 0.95 0.77 3dknA1 ILE 260 H -0.19 0.56 -0.40 -0.55 8.25 7.66 3dknA1 ILE 260 HA -0.14 -0.03 0.36 -0.75 4.18 3.62 3dknA1 ILE 260 HB -0.15 0.24 0.06 -0.04 1.89 1.99 3dknA1 ILE 260 HG12 -0.09 -0.06 -0.07 -0.04 1.49 1.23 3dknA1 ILE 260 HG13 -0.12 0.21 -0.22 -0.04 1.21 1.04 3dknA1 ILE 260 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3dknA1 ILE 260 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.63 3dknA1 LEU 261 H -0.33 0.50 -0.43 -0.55 8.37 7.57 3dknA1 LEU 261 HA -0.21 0.05 0.47 -0.75 4.35 3.91 3dknA1 LEU 261 HB2 -0.61 0.22 0.15 -0.04 1.64 1.36 3dknA1 LEU 261 HB3 -0.28 -0.05 -0.04 -0.04 1.64 1.24 3dknA1 LEU 261 HG -0.12 0.07 -0.06 -0.04 1.64 1.49 3dknA1 LEU 261 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 3dknA1 LEU 261 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.74 3dknA1 ALA 262 H -0.69 0.35 0.00 -0.55 8.40 7.51 3dknA1 ALA 262 HA -0.56 0.06 0.37 -0.75 4.34 3.46 3dknA1 ALA 262 HB3 -0.24 0.02 0.04 -0.04 1.41 1.19 3dknA1 ALA 263 H -0.26 0.59 -0.05 -0.55 8.40 8.14 3dknA1 ALA 263 HA -0.33 0.00 0.34 -0.75 4.34 3.60 3dknA1 ALA 263 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 3dknA1 ALA 264 H -0.13 0.34 -0.56 -0.55 8.40 7.50 3dknA1 ALA 264 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 3dknA1 ALA 264 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 3dknA1 LEU 265 H 0.05 0.55 -0.32 -0.55 8.37 8.10 3dknA1 LEU 265 HA 0.16 0.00 0.42 -0.75 4.35 4.18 3dknA1 LEU 265 HB2 0.32 0.17 0.20 -0.04 1.64 2.29 3dknA1 LEU 265 HB3 0.42 -0.02 0.16 -0.04 1.64 2.16 3dknA1 LEU 265 HG 0.33 -0.00 -0.01 -0.04 1.64 1.92 3dknA1 LEU 265 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 3dknA1 LEU 265 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 3dknA1 PHE 266 H 0.73 0.46 -0.02 -0.55 8.34 8.96 3dknA1 PHE 266 HA 0.08 -0.01 0.33 -0.75 4.62 4.27 3dknA1 PHE 266 HB2 0.09 0.18 0.11 -0.04 3.15 3.49 3dknA1 PHE 266 HB3 0.10 0.01 0.04 -0.04 3.06 3.16 3dknA1 PHE 266 HD2 0.16 0.06 0.03 -0.04 7.28 7.48 3dknA1 PHE 266 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.21 3dknA1 PHE 266 HZ -0.14 -0.01 -0.27 -0.04 7.32 6.85 3dknA1 ALA 267 H 0.27 0.31 -0.67 -0.55 8.40 7.76 3dknA1 ALA 267 HA 0.42 -0.04 0.38 -0.75 4.34 4.35 3dknA1 ALA 267 HB3 0.31 0.06 0.11 -0.04 1.41 1.86 3dknA1 ASN 268 H 0.29 0.67 -0.05 -0.55 8.53 8.90 3dknA1 ASN 268 HA 0.51 0.01 0.56 -0.75 4.76 5.08 3dknA1 ASN 268 HB2 0.14 0.16 0.16 -0.04 2.88 3.30 3dknA1 ASN 268 HB3 0.05 -0.08 0.13 -0.04 2.79 2.85 3dknA1 ASN 268 HD21 0.70 0.01 -0.04 -0.04 7.03 7.65 3dknA1 ASN 268 HD22 0.64 -0.05 -0.00 -0.04 7.74 8.28 3dknA1 ILE 269 H 0.18 0.40 -0.53 -0.55 8.25 7.76 3dknA1 ILE 269 HA 0.14 0.11 0.71 -0.75 4.18 4.38 3dknA1 ILE 269 HB 0.01 0.14 0.15 -0.04 1.89 2.16 3dknA1 ILE 269 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.28 3dknA1 ILE 269 HG13 0.02 0.15 -0.21 -0.04 1.21 1.12 3dknA1 ILE 269 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.65 3dknA1 ILE 269 HD13 -0.18 -0.02 -0.14 -0.04 0.88 0.51 3dknA1 GLN 270 H 0.04 0.61 0.12 -0.55 8.47 8.69 3dknA1 GLN 270 HA 0.04 -0.03 0.30 -0.75 4.36 3.91 3dknA1 GLN 270 HB2 -0.55 0.07 0.07 -0.04 2.15 1.69 3dknA1 GLN 270 HB3 -0.81 -0.06 0.01 -0.04 2.02 1.11 3dknA1 GLN 270 HG2 -0.12 0.19 0.14 -0.04 2.40 2.58 3dknA1 GLN 270 HG3 -0.48 -0.06 0.04 -0.04 2.39 1.85 3dknA1 GLN 270 HE21 -0.20 0.02 -0.34 -0.04 6.97 6.41 3dknA1 GLN 270 HE22 -0.24 -0.06 -0.05 -0.04 7.69 7.29 3dknA1 LEU 271 H 0.19 0.32 -0.49 -0.55 8.37 7.85 3dknA1 LEU 271 HA -0.06 0.09 0.52 -0.75 4.35 4.15 3dknA1 LEU 271 HB2 0.23 0.06 0.07 -0.04 1.64 1.96 3dknA1 LEU 271 HB3 0.32 -0.02 0.08 -0.04 1.64 1.98 3dknA1 LEU 271 HG -0.01 0.00 -0.26 -0.04 1.64 1.33 3dknA1 LEU 271 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 3dknA1 LEU 271 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.46 3dknA1 TRP 272 H 0.45 0.32 -0.34 -0.55 7.97 7.85 3dknA1 TRP 272 HA 0.00 -0.00 0.33 -0.75 4.62 4.19 3dknA1 TRP 272 HB2 0.05 0.42 0.35 -0.04 3.23 4.02 3dknA1 TRP 272 HB3 0.03 -0.09 0.01 -0.04 3.23 3.14 3dknA1 TRP 272 HD1 0.11 -0.04 0.09 -0.04 7.22 7.34 3dknA1 TRP 272 HE1 0.11 -0.05 -0.03 -0.04 10.20 10.19 3dknA1 TRP 272 HE3 0.03 -0.01 0.02 -0.04 7.59 7.59 3dknA1 TRP 272 HZ2 0.07 -0.04 -0.04 -0.04 7.44 7.39 3dknA1 TRP 272 HZ3 0.03 -0.01 -0.00 -0.04 7.13 7.10 3dknA1 TRP 272 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 3dknA1 GLY 273 H 0.15 0.59 -0.44 -0.55 8.43 8.19 3dknA1 GLY 273 HA2 0.15 0.04 0.51 -0.51 4.01 4.20 3dknA1 GLY 273 HA3 0.28 -0.04 0.16 -0.51 4.01 3.90 3dknA1 LEU 274 H -0.47 0.39 -0.14 -0.55 8.37 7.59 3dknA1 LEU 274 HA -1.38 -0.06 0.35 -0.75 4.35 2.51 3dknA1 LEU 274 HB2 -1.15 -0.01 0.13 -0.04 1.64 0.57 3dknA1 LEU 274 HB3 -0.49 0.09 0.18 -0.04 1.64 1.38 3dknA1 LEU 274 HG -0.38 0.05 0.05 -0.04 1.64 1.31 3dknA1 LEU 274 HD13 -0.16 -0.00 -0.13 -0.04 0.93 0.60 3dknA1 LEU 274 HD23 -0.35 -0.05 0.09 -0.04 0.89 0.53 3dknA1 ALA 275 H -0.23 0.68 -0.14 -0.55 8.40 8.16 3dknA1 ALA 275 HA -0.15 0.07 0.30 -0.75 4.34 3.80 3dknA1 ALA 275 HB3 -0.26 -0.02 -0.02 -0.04 1.41 1.07 3dknA1 LEU 276 H -0.10 0.47 -0.36 -0.55 8.37 7.84 3dknA1 LEU 276 HA -0.06 0.07 0.38 -0.75 4.35 3.98 3dknA1 LEU 276 HB2 0.06 0.20 0.27 -0.04 1.64 2.14 3dknA1 LEU 276 HB3 0.04 -0.10 0.25 -0.04 1.64 1.79 3dknA1 LEU 276 HG -0.18 0.01 0.04 -0.04 1.64 1.47 3dknA1 LEU 276 HD13 0.15 -0.03 0.06 -0.04 0.93 1.06 3dknA1 LEU 276 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 3dknA1 TYR 277 H -0.01 0.63 -0.76 -0.55 8.29 7.60 3dknA1 TYR 277 HA -0.01 0.04 0.55 -0.75 4.56 4.38 3dknA1 TYR 277 HB2 -0.09 0.12 0.02 -0.04 3.06 3.07 3dknA1 TYR 277 HB3 -0.26 0.41 0.30 -0.04 2.98 3.39 3dknA1 TYR 277 HD2 0.00 0.09 0.09 -0.04 7.15 7.29 3dknA1 TYR 277 HE2 0.11 -0.02 0.03 -0.04 6.85 6.93 3dknA1 ARG 278 H 0.07 0.60 0.21 -0.55 8.46 8.78 3dknA1 ARG 278 HA -0.33 0.03 0.58 -0.75 4.34 3.87 3dknA1 ARG 278 HB2 -0.05 -0.07 0.23 -0.04 1.90 1.97 3dknA1 ARG 278 HB3 0.08 -0.08 0.17 -0.04 1.80 1.92 3dknA1 ARG 278 HG2 -0.02 0.20 0.12 -0.04 1.67 1.93 3dknA1 ARG 278 HG3 -0.04 0.06 0.03 -0.04 1.67 1.68 3dknA1 ARG 278 HD2 0.05 -0.05 0.01 -0.04 3.22 3.19 3dknA1 ARG 278 HD3 -0.00 0.09 -0.64 -0.04 3.22 2.63 3dknA1 MET 279 H -0.11 0.10 -1.10 -0.55 8.47 6.81 3dknA1 MET 279 HA -0.07 0.03 0.50 -0.75 4.52 4.22 3dknA1 MET 279 HB2 -0.07 0.20 -0.04 -0.04 2.15 2.20 3dknA1 MET 279 HB3 -0.08 0.14 0.04 -0.04 2.03 2.09 3dknA1 MET 279 HG2 -0.06 -0.07 0.20 -0.04 2.63 2.66 3dknA1 MET 279 HG3 -0.05 -0.04 0.13 -0.04 2.56 2.55 3dknA1 MET 279 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.90 3dknA1 GLY 280 H -0.11 0.39 0.05 -0.55 8.43 8.21 3dknA1 GLY 280 HA2 -0.04 -0.02 0.25 -0.51 4.01 3.69 3dknA1 GLY 280 HA3 -0.03 0.09 0.70 -0.51 4.01 4.26 3dknA1 ILE 281 H -0.00 0.13 0.15 -0.55 8.25 7.98 3dknA1 ILE 281 HA 0.00 0.21 0.85 -0.75 4.18 4.49 3dknA1 ILE 281 HB 0.02 -0.04 0.07 -0.04 1.89 1.91 3dknA1 ILE 281 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.45 3dknA1 ILE 281 HG13 -0.00 0.06 -0.10 -0.04 1.21 1.12 3dknA1 ILE 281 HG23 0.03 0.00 -0.06 -0.04 0.93 0.85 3dknA1 ILE 281 HD13 0.00 -0.05 0.02 -0.04 0.88 0.81 3dknA1 PRO 282 HA 0.12 0.20 0.48 -0.51 4.44 4.74 3dknA1 PRO 282 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.31 3dknA1 PRO 282 HB3 -0.15 -0.01 -0.06 -0.04 2.02 1.76 3dknA1 PRO 282 HG2 0.27 -0.00 0.05 -0.04 2.03 2.31 3dknA1 PRO 282 HG3 0.21 0.10 0.04 -0.04 2.03 2.33 3dknA1 PRO 282 HD2 0.07 0.06 0.15 -0.04 3.68 3.92 3dknA1 PRO 282 HD3 0.03 0.23 0.28 -0.04 3.65 4.15 3dknA1 ILE 283 H 0.05 0.77 0.12 -0.55 8.25 8.63 3dknA1 ILE 283 HA 0.02 0.01 0.30 -0.75 4.18 3.75 3dknA1 ILE 283 HB 0.07 0.00 0.18 -0.04 1.89 2.10 3dknA1 ILE 283 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 3dknA1 ILE 283 HG13 0.05 0.25 0.12 -0.04 1.21 1.58 3dknA1 ILE 283 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 3dknA1 ILE 283 HD13 0.07 -0.01 0.06 -0.04 0.88 0.96 3dknA1 LEU 284 H 0.07 0.21 0.01 -0.55 8.37 8.11 3dknA1 LEU 284 HA 0.01 0.11 0.68 -0.75 4.35 4.39 3dknA1 LEU 284 HB2 0.14 0.04 0.07 -0.04 1.64 1.85 3dknA1 LEU 284 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.54 3dknA1 LEU 284 HG 0.12 0.06 0.03 -0.04 1.64 1.81 3dknA1 LEU 284 HD13 0.18 -0.00 -0.18 -0.04 0.93 0.89 3dknA1 LEU 284 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 3dknA1 GLY 285 H 0.06 0.28 -0.02 -0.55 8.43 8.21 3dknA1 GLY 285 HA2 -0.27 0.04 0.35 -0.51 4.01 3.62 3dknA1 GLY 285 HA3 -0.24 0.04 0.39 -0.51 4.01 3.69 3dknA1 HIS 286 H -0.23 0.19 -0.03 -0.55 8.41 7.79 3dknA1 HIS 286 HA 0.04 0.11 0.65 -0.75 4.63 4.66 3dknA1 HIS 286 HB2 -0.10 -0.01 0.09 -0.04 3.26 3.21 3dknA1 HIS 286 HB3 0.02 0.04 -0.04 -0.04 3.20 3.18 3dknA1 HIS 286 HD2 0.19 0.04 -0.04 -0.04 6.97 7.12 3dknA1 HIS 286 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 3dknA1 TYR 287 H -0.60 0.19 0.06 -0.55 8.29 7.40 3dknA1 TYR 287 HA -0.21 -0.20 0.70 -0.75 4.56 4.09 3dknA1 TYR 287 HB2 -0.85 -0.14 0.14 -0.04 3.06 2.16 3dknA1 TYR 287 HB3 -0.27 0.41 -0.23 -0.04 2.98 2.85 3dknA1 TYR 287 HD2 -0.43 0.06 -0.23 -0.04 7.15 6.51 3dknA1 TYR 287 HE2 -0.17 0.03 -0.17 -0.04 6.85 6.50 3dknA1 GLU 288 H -0.11 0.05 0.03 -0.55 8.60 8.02 3dknA1 GLU 288 HA 0.09 -0.08 0.40 -0.75 4.29 3.95 3dknA1 GLU 288 HB2 0.00 0.28 0.12 -0.04 2.09 2.45 3dknA1 GLU 288 HB3 0.05 -0.04 0.00 -0.04 1.99 1.95 3dknA1 GLU 288 HG2 0.21 -0.00 -0.10 -0.04 2.34 2.40 3dknA1 GLU 288 HG3 0.06 -0.17 -0.68 -0.04 2.34 1.51 3dknA1 GLY 289 H 0.06 0.10 0.12 -0.55 8.43 8.16 3dknA1 GLY 289 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 3dknA1 GLY 289 HA3 0.03 0.20 0.60 -0.51 4.01 4.33 3dknA1 GLY 290 H 0.06 -0.02 -0.30 -0.55 8.43 7.63 3dknA1 GLY 290 HA2 0.08 0.04 0.31 -0.51 4.01 3.93 3dknA1 GLY 290 HA3 0.09 0.17 0.80 -0.51 4.01 4.56 3dknA1 ARG 291 H 0.09 0.19 -0.27 -0.55 8.46 7.92 3dknA1 ARG 291 HA 0.17 0.10 0.45 -0.75 4.34 4.31 3dknA1 ARG 291 HB2 0.02 -0.10 0.11 -0.04 1.90 1.88 3dknA1 ARG 291 HB3 0.19 -0.03 0.02 -0.04 1.80 1.94 3dknA1 ARG 291 HG2 0.08 -0.01 -0.06 -0.04 1.67 1.64 3dknA1 ARG 291 HG3 0.03 0.11 -0.23 -0.04 1.67 1.54 3dknA1 ARG 291 HD2 0.12 -0.05 -0.00 -0.04 3.22 3.24 3dknA1 ARG 291 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.21 3dknA1 ALA 292 H -0.15 0.12 0.02 -0.55 8.40 7.85 3dknA1 ALA 292 HA -0.49 0.13 0.86 -0.75 4.34 4.08 3dknA1 ALA 292 HB3 -1.10 -0.00 -0.20 -0.04 1.41 0.08 3dknA1 VAL 293 H -0.21 0.66 0.40 -0.55 8.24 8.54 3dknA1 VAL 293 HA 0.06 0.14 0.87 -0.75 4.13 4.45 3dknA1 VAL 293 HB -0.11 0.05 0.16 -0.04 2.12 2.18 3dknA1 VAL 293 HG13 -0.14 -0.04 0.15 -0.04 0.97 0.89 3dknA1 VAL 293 HG23 -0.03 0.07 -0.10 -0.04 0.95 0.85 3dknA1 ASP 294 H -0.18 0.12 -0.06 -0.55 8.40 7.74 3dknA1 ASP 294 HA -0.44 0.04 0.38 -0.75 4.63 3.86 3dknA1 ASP 294 HB2 -0.21 0.41 0.15 -0.04 2.71 3.02 3dknA1 ASP 294 HB3 -0.02 -0.11 -0.02 -0.04 2.70 2.51 3dknA1 GLY 295 H -0.29 0.16 0.14 -0.55 8.43 7.91 3dknA1 GLY 295 HA2 -0.17 0.10 0.39 -0.51 4.01 3.82 3dknA1 GLY 295 HA3 -0.18 0.21 0.90 -0.51 4.01 4.43 3dknA1 ILE 296 H -0.08 0.49 0.29 -0.55 8.25 8.40 3dknA1 ILE 296 HA 0.01 0.02 0.34 -0.75 4.18 3.79 3dknA1 ILE 296 HB -0.03 0.03 0.16 -0.04 1.89 2.01 3dknA1 ILE 296 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 3dknA1 ILE 296 HG13 -0.02 0.03 0.16 -0.04 1.21 1.34 3dknA1 ILE 296 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 3dknA1 ILE 296 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 3dknA1 ALA 297 H -0.09 0.21 -0.45 -0.55 8.40 7.53 3dknA1 ALA 297 HA -0.08 0.07 0.13 -0.75 4.34 3.70 3dknA1 ALA 297 HB3 -0.30 0.00 -0.20 -0.04 1.41 0.87 3dknA1 TYR 298 H -0.12 0.11 -0.63 -0.55 8.29 7.11 3dknA1 TYR 298 HA -0.20 0.11 0.12 -0.75 4.56 3.83 3dknA1 TYR 298 HB2 -0.28 -0.25 -0.22 -0.04 3.06 2.27 3dknA1 TYR 298 HB3 -0.35 0.03 -0.11 -0.04 2.98 2.51 3dknA1 TYR 298 HD2 -0.21 0.08 -0.18 -0.04 7.15 6.79 3dknA1 TYR 298 HE2 -0.15 -0.02 -0.03 -0.04 6.85 6.61 3dknA1 TYR 299 H 0.07 0.42 -0.19 -0.55 8.29 8.04 3dknA1 TYR 299 HA 0.09 0.01 0.40 -0.75 4.56 4.31 3dknA1 TYR 299 HB2 0.05 0.07 0.03 -0.04 3.06 3.17 3dknA1 TYR 299 HB3 0.09 -0.04 0.03 -0.04 2.98 3.02 3dknA1 TYR 299 HD2 0.12 0.04 -0.07 -0.04 7.15 7.19 3dknA1 TYR 299 HE2 0.12 -0.01 -0.04 -0.04 6.85 6.88 3dknA1 LEU 300 H 0.06 0.45 -0.79 -0.55 8.37 7.54 3dknA1 LEU 300 HA 0.31 0.12 0.94 -0.75 4.35 4.96 3dknA1 LEU 300 HB2 -0.09 0.03 0.09 -0.04 1.64 1.62 3dknA1 LEU 300 HB3 -0.35 -0.12 0.13 -0.04 1.64 1.26 3dknA1 LEU 300 HG -0.02 0.15 -0.11 -0.04 1.64 1.62 3dknA1 LEU 300 HD13 -0.36 -0.04 -0.07 -0.04 0.93 0.42 3dknA1 LEU 300 HD23 0.07 -0.02 -0.48 -0.04 0.89 0.41 3dknA1 SER 301 H 0.13 0.36 -0.20 -0.55 8.46 8.21 3dknA1 SER 301 HA -0.00 0.05 0.88 -0.75 4.49 4.66 3dknA1 SER 301 HB2 -0.14 -0.02 -0.03 -0.04 3.95 3.72 3dknA1 SER 301 HB3 -0.15 -0.00 -0.08 -0.04 3.93 3.65 3dknA1 THR 302 H -0.09 0.09 0.06 -0.55 8.28 7.80 3dknA1 THR 302 HA -0.99 0.10 0.41 -0.75 4.39 3.15 3dknA1 THR 302 HB -0.44 -0.01 0.09 -0.04 4.32 3.92 3dknA1 THR 302 HG23 -0.13 -0.05 0.00 -0.04 1.22 1.00 3dknA1 PRO 303 HA -0.15 0.14 0.46 -0.51 4.44 4.38 3dknA1 PRO 303 HB2 -0.20 -0.04 0.02 -0.04 2.28 2.01 3dknA1 PRO 303 HB3 -0.21 -0.03 0.13 -0.04 2.02 1.87 3dknA1 PRO 303 HG2 -0.61 -0.03 0.06 -0.04 2.03 1.41 3dknA1 PRO 303 HG3 -0.47 0.14 0.08 -0.04 2.03 1.74 3dknA1 PRO 303 HD2 -0.45 -0.01 0.19 -0.04 3.68 3.37 3dknA1 PRO 303 HD3 -0.81 0.33 0.33 -0.04 3.65 3.46 3dknA1 TYR 304 H -0.09 -0.08 -0.31 -0.55 8.29 7.25 3dknA1 TYR 304 HA -0.01 0.21 0.18 -0.75 4.56 4.18 3dknA1 TYR 304 HB2 -0.01 -0.23 0.23 -0.04 3.06 3.01 3dknA1 TYR 304 HB3 0.01 0.04 0.18 -0.04 2.98 3.16 3dknA1 TYR 304 HD2 0.01 0.10 -0.26 -0.04 7.15 6.96 3dknA1 TYR 304 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 3dknA1 GLY 305 H 0.27 0.05 -0.04 -0.55 8.43 8.17 3dknA1 GLY 305 HA2 0.30 -0.04 0.32 -0.51 4.01 4.08 3dknA1 GLY 305 HA3 0.16 0.24 0.75 -0.51 4.01 4.65 3dknA1 LEU 306 H 0.04 0.22 -0.07 -0.55 8.37 8.01 3dknA1 LEU 306 HA -0.07 0.13 0.81 -0.75 4.35 4.47 3dknA1 LEU 306 HB2 -0.02 -0.08 0.16 -0.04 1.64 1.66 3dknA1 LEU 306 HB3 -0.07 0.02 0.05 -0.04 1.64 1.60 3dknA1 LEU 306 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 3dknA1 LEU 306 HD13 0.04 -0.05 -0.09 -0.04 0.93 0.79 3dknA1 LEU 306 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3dknA1 SER 307 H -0.01 0.14 0.14 -0.55 8.46 8.19 3dknA1 SER 307 HA -0.03 0.27 0.90 -0.75 4.49 4.88 3dknA1 SER 307 HB2 -0.02 0.06 0.05 -0.04 3.95 3.99 3dknA1 SER 307 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 3dknA1 SER 308 H -0.01 0.10 0.13 -0.55 8.46 8.14 3dknA1 SER 308 HA -0.01 0.16 0.46 -0.75 4.49 4.34 3dknA1 SER 308 HB2 -0.02 -0.10 -0.13 -0.04 3.95 3.66 3dknA1 SER 308 HB3 0.04 0.34 -0.16 -0.04 3.93 4.11 3dknA1 VAL 309 H -0.10 0.20 0.13 -0.55 8.24 7.91 3dknA1 VAL 309 HA -0.03 0.10 0.84 -0.75 4.13 4.29 3dknA1 VAL 309 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 3dknA1 VAL 309 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 3dknA1 VAL 309 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 3dknA1 ILE 310 H -0.03 0.19 0.16 -0.55 8.25 8.02 3dknA1 ILE 310 HA -0.06 0.15 0.62 -0.75 4.18 4.14 3dknA1 ILE 310 HB -0.01 0.00 0.06 -0.04 1.89 1.90 3dknA1 ILE 310 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 3dknA1 ILE 310 HG13 -0.02 0.08 -0.01 -0.04 1.21 1.22 3dknA1 ILE 310 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 3dknA1 ILE 310 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 3dknA1 SER 311 H -0.01 0.06 0.03 -0.55 8.46 8.00 3dknA1 SER 311 HA 0.01 0.06 0.33 -0.75 4.49 4.13 3dknA1 SER 311 HB2 0.01 0.04 0.21 -0.04 3.95 4.18 3dknA1 SER 311 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 3dknA1 ASP 312 H 0.00 0.97 -0.13 -0.55 8.40 8.70 3dknA1 ASP 312 HA 0.06 0.02 0.33 -0.75 4.63 4.29 3dknA1 ASP 312 HB2 0.10 0.02 -0.30 -0.04 2.71 2.49 3dknA1 ASP 312 HB3 0.19 -0.16 0.18 -0.04 2.70 2.87 3dknA1 PRO 313 HA -0.03 0.06 0.45 -0.51 4.44 4.41 3dknA1 PRO 313 HB2 0.01 -0.10 0.17 -0.04 2.28 2.32 3dknA1 PRO 313 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 3dknA1 PRO 313 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 3dknA1 PRO 313 HG3 -0.00 0.08 0.21 -0.04 2.03 2.28 3dknA1 PRO 313 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 3dknA1 PRO 313 HD3 0.01 0.42 0.47 -0.04 3.65 4.50 3dknA1 ILE 314 H 0.02 0.13 -0.09 -0.55 8.25 7.76 3dknA1 ILE 314 HA -0.01 -0.01 0.37 -0.75 4.18 3.78 3dknA1 ILE 314 HB -0.03 0.06 -0.04 -0.04 1.89 1.83 3dknA1 ILE 314 HG12 0.06 0.05 0.00 -0.04 1.49 1.56 3dknA1 ILE 314 HG13 0.04 -0.06 0.02 -0.04 1.21 1.17 3dknA1 ILE 314 HG23 0.00 0.00 0.05 -0.04 0.93 0.95 3dknA1 ILE 314 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.86 3dknA1 HIS 315 H 0.13 0.32 -0.18 -0.55 8.41 8.14 3dknA1 HIS 315 HA -0.09 -0.03 0.38 -0.75 4.63 4.14 3dknA1 HIS 315 HB2 0.13 -0.08 0.11 -0.04 3.26 3.38 3dknA1 HIS 315 HB3 -0.04 0.16 0.14 -0.04 3.20 3.42 3dknA1 HIS 315 HD2 -0.17 -0.04 -0.05 -0.04 6.97 6.66 3dknA1 HIS 315 HE1 -0.27 0.02 0.07 -0.04 7.75 7.53 3dknA1 ALA 316 H -0.08 0.36 -0.12 -0.55 8.40 8.01 3dknA1 ALA 316 HA -0.33 0.00 0.41 -0.75 4.34 3.67 3dknA1 ALA 316 HB3 -0.25 0.00 0.14 -0.04 1.41 1.26 3dknA1 ILE 317 H 0.01 0.36 0.01 -0.55 8.25 8.07 3dknA1 ILE 317 HA 0.10 -0.05 0.31 -0.75 4.18 3.79 3dknA1 ILE 317 HB -0.00 0.10 0.18 -0.04 1.89 2.13 3dknA1 ILE 317 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 3dknA1 ILE 317 HG13 0.05 -0.02 0.05 -0.04 1.21 1.25 3dknA1 ILE 317 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 3dknA1 ILE 317 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.74 3dknA1 VAL 318 H -0.04 0.56 -0.06 -0.55 8.24 8.15 3dknA1 VAL 318 HA -0.01 -0.07 0.34 -0.75 4.13 3.63 3dknA1 VAL 318 HB -0.08 0.15 0.21 -0.04 2.12 2.36 3dknA1 VAL 318 HG13 -0.05 -0.03 -0.05 -0.04 0.97 0.80 3dknA1 VAL 318 HG23 -0.33 0.09 0.06 -0.04 0.95 0.72 3dknA1 TYR 319 H 0.13 0.56 0.08 -0.55 8.29 8.51 3dknA1 TYR 319 HA 0.13 0.01 0.43 -0.75 4.56 4.38 3dknA1 TYR 319 HB2 -0.08 0.17 0.20 -0.04 3.06 3.31 3dknA1 TYR 319 HB3 0.02 0.05 0.27 -0.04 2.98 3.28 3dknA1 TYR 319 HD2 0.25 0.03 -0.07 -0.04 7.15 7.33 3dknA1 TYR 319 HE2 0.17 -0.02 -0.09 -0.04 6.85 6.87 3dknA1 MET 320 H 0.30 0.57 -0.04 -0.55 8.47 8.75 3dknA1 MET 320 HA -0.00 -0.05 0.37 -0.75 4.52 4.09 3dknA1 MET 320 HB2 0.32 -0.03 0.07 -0.04 2.15 2.47 3dknA1 MET 320 HB3 0.15 0.19 0.18 -0.04 2.03 2.51 3dknA1 MET 320 HG2 0.09 -0.01 -0.09 -0.04 2.63 2.58 3dknA1 MET 320 HG3 0.12 -0.03 -0.00 -0.04 2.56 2.61 3dknA1 MET 320 HE3 0.18 -0.00 -0.03 -0.04 2.10 2.21 3dknA1 ILE 321 H 0.05 0.63 0.02 -0.55 8.25 8.41 3dknA1 ILE 321 HA 0.02 -0.05 0.42 -0.75 4.18 3.81 3dknA1 ILE 321 HB 0.02 0.08 0.11 -0.04 1.89 2.07 3dknA1 ILE 321 HG12 0.02 -0.10 0.06 -0.04 1.49 1.43 3dknA1 ILE 321 HG13 0.04 0.60 0.17 -0.04 1.21 1.98 3dknA1 ILE 321 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 3dknA1 ILE 321 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.75 3dknA1 ALA 322 H 0.02 1.06 0.03 -0.55 8.40 8.96 3dknA1 ALA 322 HA 0.04 -0.08 0.44 -0.75 4.34 3.99 3dknA1 ALA 322 HB3 0.04 0.01 0.08 -0.04 1.41 1.51 3dknA1 MET 323 H -0.12 1.00 0.07 -0.55 8.47 8.87 3dknA1 MET 323 HA 0.08 -0.06 0.37 -0.75 4.52 4.16 3dknA1 MET 323 HB2 -0.72 -0.02 0.06 -0.04 2.15 1.42 3dknA1 MET 323 HB3 -0.27 0.19 0.12 -0.04 2.03 2.03 3dknA1 MET 323 HG2 -0.31 0.00 0.01 -0.04 2.63 2.29 3dknA1 MET 323 HG3 -0.18 -0.04 -0.18 -0.04 2.56 2.12 3dknA1 MET 323 HE3 -1.47 0.01 -0.06 -0.04 2.10 0.54 3dknA1 ILE 324 H -0.01 0.60 -0.16 -0.55 8.25 8.13 3dknA1 ILE 324 HA 0.02 -0.02 0.38 -0.75 4.18 3.81 3dknA1 ILE 324 HB 0.02 0.14 0.20 -0.04 1.89 2.21 3dknA1 ILE 324 HG12 0.01 0.58 0.09 -0.04 1.49 2.13 3dknA1 ILE 324 HG13 0.01 -0.10 -0.02 -0.04 1.21 1.06 3dknA1 ILE 324 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.86 3dknA1 ILE 324 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 3dknA1 ILE 325 H 0.05 0.62 -0.05 -0.55 8.25 8.33 3dknA1 ILE 325 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 3dknA1 ILE 325 HB 0.06 -0.07 0.04 -0.04 1.89 1.88 3dknA1 ILE 325 HG12 0.08 0.75 0.41 -0.04 1.49 2.69 3dknA1 ILE 325 HG13 0.10 -0.16 0.14 -0.04 1.21 1.25 3dknA1 ILE 325 HG23 0.03 0.08 0.09 -0.04 0.93 1.09 3dknA1 ILE 325 HD13 0.04 -0.04 0.05 -0.04 0.88 0.89 3dknA1 THR 326 H 0.15 0.53 -0.03 -0.55 8.28 8.38 3dknA1 THR 326 HA 0.19 -0.00 0.37 -0.75 4.39 4.19 3dknA1 THR 326 HB 0.33 0.09 0.12 -0.04 4.32 4.81 3dknA1 THR 326 HG23 0.82 -0.01 -0.04 -0.04 1.22 1.94 3dknA1 CYS 327 H 0.14 0.65 -0.22 -0.55 8.50 8.52 3dknA1 CYS 327 HA 0.16 -0.07 0.35 -0.75 4.58 4.26 3dknA1 CYS 327 HB2 0.06 0.18 0.14 -0.04 2.97 3.31 3dknA1 CYS 327 HB3 0.03 -0.13 -0.09 -0.04 2.97 2.74 3dknA1 VAL 328 H 0.11 0.73 0.01 -0.55 8.24 8.54 3dknA1 VAL 328 HA 0.09 -0.03 0.41 -0.75 4.13 3.85 3dknA1 VAL 328 HB 0.07 0.13 0.17 -0.04 2.12 2.46 3dknA1 VAL 328 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 3dknA1 VAL 328 HG23 0.06 0.07 0.10 -0.04 0.95 1.14 3dknA1 MET 329 H 0.15 0.64 -0.17 -0.55 8.47 8.55 3dknA1 MET 329 HA 0.19 -0.03 0.39 -0.75 4.52 4.32 3dknA1 MET 329 HB2 0.12 0.00 0.08 -0.04 2.15 2.32 3dknA1 MET 329 HB3 0.00 0.16 0.19 -0.04 2.03 2.34 3dknA1 MET 329 HG2 -0.08 0.02 -0.24 -0.04 2.63 2.29 3dknA1 MET 329 HG3 0.94 -0.04 0.01 -0.04 2.56 3.43 3dknA1 MET 329 HE3 -0.47 0.00 -0.01 -0.04 2.10 1.58 3dknA1 PHE 330 H 0.34 0.67 -0.04 -0.55 8.34 8.77 3dknA1 PHE 330 HA 0.27 0.04 0.35 -0.75 4.62 4.52 3dknA1 PHE 330 HB2 0.05 0.08 0.10 -0.04 3.15 3.34 3dknA1 PHE 330 HB3 0.06 -0.07 -0.02 -0.04 3.06 2.98 3dknA1 PHE 330 HD2 0.06 0.35 -0.07 -0.04 7.28 7.57 3dknA1 PHE 330 HE2 0.04 -0.04 -0.07 -0.04 7.38 7.27 3dknA1 PHE 330 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 3dknA1 GLY 331 H 0.24 0.64 -0.16 -0.55 8.43 8.61 3dknA1 GLY 331 HA2 0.14 -0.05 0.31 -0.51 4.01 3.90 3dknA1 GLY 331 HA3 0.11 0.06 0.25 -0.51 4.01 3.92 3dknA1 ILE 332 H 0.10 0.60 -0.23 -0.55 8.25 8.17 3dknA1 ILE 332 HA -0.02 -0.02 0.52 -0.75 4.18 3.91 3dknA1 ILE 332 HB -0.34 0.16 0.18 -0.04 1.89 1.85 3dknA1 ILE 332 HG12 -0.05 -0.11 0.00 -0.04 1.49 1.30 3dknA1 ILE 332 HG13 -0.01 0.42 0.10 -0.04 1.21 1.68 3dknA1 ILE 332 HG23 -0.27 -0.02 -0.05 -0.04 0.93 0.55 3dknA1 ILE 332 HD13 -0.08 -0.03 -0.03 -0.04 0.88 0.69 3dknA1 PHE 333 H 0.21 0.65 0.03 -0.55 8.34 8.68 3dknA1 PHE 333 HA 0.02 0.04 0.50 -0.75 4.62 4.43 3dknA1 PHE 333 HB2 0.08 0.02 0.07 -0.04 3.15 3.28 3dknA1 PHE 333 HB3 0.05 0.13 0.22 -0.04 3.06 3.42 3dknA1 PHE 333 HD2 -0.05 0.23 -0.06 -0.04 7.28 7.36 3dknA1 PHE 333 HE2 -0.07 -0.11 -0.12 -0.04 7.38 7.03 3dknA1 PHE 333 HZ -0.06 -0.06 -0.00 -0.04 7.32 7.16 3dknA1 TRP 334 H 0.30 0.18 -1.07 -0.55 7.97 6.84 3dknA1 TRP 334 HA 0.05 0.18 0.76 -0.75 4.62 4.85 3dknA1 TRP 334 HB2 0.11 0.04 -0.08 -0.04 3.23 3.26 3dknA1 TRP 334 HB3 0.05 0.10 0.01 -0.04 3.23 3.36 3dknA1 TRP 334 HD1 -0.03 -0.02 -0.10 -0.04 7.22 7.03 3dknA1 TRP 334 HE1 -0.05 0.01 0.13 -0.04 10.20 10.25 3dknA1 TRP 334 HE3 0.11 0.07 -0.08 -0.04 7.59 7.65 3dknA1 TRP 334 HZ2 -0.01 -0.02 0.05 -0.04 7.44 7.41 3dknA1 TRP 334 HZ3 0.11 -0.00 -0.05 -0.04 7.13 7.15 3dknA1 TRP 334 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.16 3dknA1 VAL 335 H 0.07 0.51 -0.01 -0.55 8.24 8.26 3dknA1 VAL 335 HA -0.07 -0.56 0.97 -0.75 4.13 3.71 3dknA1 VAL 335 HB 0.01 0.12 0.14 -0.04 2.12 2.34 3dknA1 VAL 335 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 3dknA1 VAL 335 HG23 0.13 0.07 -0.11 -0.04 0.95 0.99 3dknA1 GLU 336 H -0.06 0.38 0.19 -0.55 8.60 8.57 3dknA1 GLU 336 HA -0.08 -0.01 0.39 -0.75 4.29 3.83 3dknA1 GLU 336 HB2 -0.08 0.07 0.09 -0.04 2.09 2.14 3dknA1 GLU 336 HB3 -0.08 -0.04 0.14 -0.04 1.99 1.97 3dknA1 GLU 336 HG2 -0.13 0.32 0.19 -0.04 2.34 2.69 3dknA1 GLU 336 HG3 -0.14 0.14 0.12 -0.04 2.34 2.42 3dknA1 THR 337 H -0.15 0.06 -0.15 -0.55 8.28 7.49 3dknA1 THR 337 HA -0.12 -1.11 -1.76 -0.75 4.39 0.64 3dknA1 THR 337 HB -0.09 -0.02 -0.08 -0.04 4.32 4.09 3dknA1 THR 337 HG23 -0.15 0.20 -0.47 -0.04 1.22 0.76 3dknA1 THR 338 H -0.19 -0.07 0.33 -0.55 8.28 7.80 3dknA1 THR 338 HA -0.29 -0.06 0.41 -0.75 4.39 3.70 3dknA1 THR 338 HB -1.75 0.26 0.20 -0.04 4.32 2.98 3dknA1 THR 338 HG23 -0.44 -0.06 0.10 -0.04 1.22 0.78 3dknA1 GLY 339 H -0.09 0.27 0.06 -0.55 8.43 8.13 3dknA1 GLY 339 HA2 0.03 0.10 0.85 -0.51 4.01 4.48 3dknA1 GLY 339 HA3 0.02 0.02 0.34 -0.51 4.01 3.87 3dknA1 LEU 340 H 0.01 0.12 0.09 -0.55 8.37 8.04 3dknA1 LEU 340 HA -0.00 -0.06 0.40 -0.75 4.35 3.94 3dknA1 LEU 340 HB2 -0.00 0.05 -0.00 -0.04 1.64 1.64 3dknA1 LEU 340 HB3 0.00 0.06 0.08 -0.04 1.64 1.75 3dknA1 LEU 340 HG 0.02 0.02 0.09 -0.04 1.64 1.73 3dknA1 LEU 340 HD13 0.01 -0.02 0.09 -0.04 0.93 0.97 3dknA1 LEU 340 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 3dknA1 ASP 341 H -0.02 -0.03 -0.01 -0.55 8.40 7.79 3dknA1 ASP 341 HA -0.03 0.27 0.58 -0.75 4.63 4.68 3dknA1 ASP 341 HB2 -0.04 -0.02 0.16 -0.04 2.71 2.77 3dknA1 ASP 341 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 3dknA1 PRO 342 HA -0.00 0.19 0.75 -0.51 4.44 4.86 3dknA1 PRO 342 HB2 -0.01 -0.10 0.18 -0.04 2.28 2.30 3dknA1 PRO 342 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3dknA1 PRO 342 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 3dknA1 PRO 342 HG3 -0.02 0.14 -0.10 -0.04 2.03 2.01 3dknA1 PRO 342 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 3dknA1 PRO 342 HD3 -0.03 0.29 0.14 -0.04 3.65 4.02 3dknA1 LYS 343 H -0.02 0.15 0.10 -0.55 8.42 8.10 3dknA1 LYS 343 HA -0.01 0.07 0.31 -0.75 4.32 3.93 3dknA1 LYS 343 HB2 -0.02 -0.13 0.18 -0.04 1.87 1.86 3dknA1 LYS 343 HB3 -0.01 0.10 0.08 -0.04 1.79 1.91 3dknA1 LYS 343 HG2 -0.01 0.04 0.08 -0.04 1.46 1.52 3dknA1 LYS 343 HG3 -0.02 -0.03 0.14 -0.04 1.46 1.52 3dknA1 LYS 343 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.68 3dknA1 LYS 343 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 3dknA1 LYS 343 HE2 -0.02 0.01 0.03 -0.04 2.99 2.98 3dknA1 LYS 343 HE3 -0.02 -0.00 0.05 -0.04 2.99 2.97 3dknA1 SER 344 H -0.01 0.09 -0.03 -0.55 8.46 7.96 3dknA1 SER 344 HA -0.00 0.06 0.28 -0.75 4.49 4.08 3dknA1 SER 344 HB2 -0.01 -0.12 -0.01 -0.04 3.95 3.78 3dknA1 SER 344 HB3 -0.00 0.11 -0.03 -0.04 3.93 3.96 3dknA1 MET 345 H 0.00 -0.06 -0.54 -0.55 8.47 7.33 3dknA1 MET 345 HA 0.02 -0.02 0.28 -0.75 4.52 4.04 3dknA1 MET 345 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 3dknA1 MET 345 HB3 0.02 -0.06 0.04 -0.04 2.03 2.00 3dknA1 MET 345 HG2 0.00 -0.35 -0.21 -0.04 2.63 2.03 3dknA1 MET 345 HG3 0.00 0.51 0.07 -0.04 2.56 3.11 3dknA1 MET 345 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 3dknA1 ALA 346 H 0.01 0.38 0.06 -0.55 8.40 8.31 3dknA1 ALA 346 HA 0.03 -0.09 0.32 -0.75 4.34 3.85 3dknA1 ALA 346 HB3 0.01 -0.04 0.06 -0.04 1.41 1.40 3dknA1 LYS 347 H 0.00 0.35 -0.08 -0.55 8.42 8.15 3dknA1 LYS 347 HA -0.00 -0.11 0.28 -0.75 4.32 3.73 3dknA1 LYS 347 HB2 -0.00 -0.14 -0.08 -0.04 1.87 1.61 3dknA1 LYS 347 HB3 0.00 0.13 0.04 -0.04 1.79 1.92 3dknA1 LYS 347 HG2 -0.00 0.09 -0.26 -0.04 1.46 1.25 3dknA1 LYS 347 HG3 -0.00 -0.06 -0.02 -0.04 1.46 1.33 3dknA1 LYS 347 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.48 3dknA1 LYS 347 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 3dknA1 LYS 347 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 3dknA1 LYS 347 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 3dknA1 ARG 348 H 0.01 0.57 -0.23 -0.55 8.46 8.26 3dknA1 ARG 348 HA 0.00 -0.02 0.61 -0.75 4.34 4.18 3dknA1 ARG 348 HB2 0.01 -0.01 0.21 -0.04 1.90 2.08 3dknA1 ARG 348 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 3dknA1 ARG 348 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3dknA1 ARG 348 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 3dknA1 ARG 348 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3dknA1 ARG 348 HD3 0.01 0.09 0.03 -0.04 3.22 3.31 3dknA1 ILE 349 H 0.02 0.17 0.19 -0.55 8.25 8.08 3dknA1 ILE 349 HA 0.03 -0.06 0.32 -0.75 4.18 3.72 3dknA1 ILE 349 HB 0.04 0.17 0.04 -0.04 1.89 2.10 3dknA1 ILE 349 HG12 0.07 -0.09 -0.03 -0.04 1.49 1.39 3dknA1 ILE 349 HG13 0.04 1.04 -0.15 -0.04 1.21 2.10 3dknA1 ILE 349 HG23 0.08 -0.12 0.08 -0.04 0.93 0.94 3dknA1 ILE 349 HD13 0.06 -0.09 -0.14 -0.04 0.88 0.67 3dknA1 GLY 350 H 0.04 -0.10 0.11 -0.55 8.43 7.94 3dknA1 GLY 350 HA2 0.05 -0.16 0.34 -0.51 4.01 3.73 3dknA1 GLY 350 HA3 0.04 -0.07 0.31 -0.51 4.01 3.79 3dknA1 SER 351 H 0.09 -0.01 -0.03 -0.55 8.46 7.96 3dknA1 SER 351 HA 0.05 0.07 0.49 -0.75 4.49 4.34 3dknA1 SER 351 HB2 0.02 -0.13 0.19 -0.04 3.95 3.99 3dknA1 SER 351 HB3 0.01 0.48 0.06 -0.04 3.93 4.45 3dknA1 LEU 352 H 0.02 0.23 0.08 -0.55 8.37 8.15 3dknA1 LEU 352 HA 0.00 0.03 0.28 -0.75 4.35 3.91 3dknA1 LEU 352 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.63 3dknA1 LEU 352 HB3 -0.04 0.35 0.08 -0.04 1.64 1.99 3dknA1 LEU 352 HG -0.08 -0.31 0.06 -0.04 1.64 1.27 3dknA1 LEU 352 HD13 0.03 -0.09 -0.56 -0.04 0.93 0.27 3dknA1 LEU 352 HD23 -0.11 0.07 -0.10 -0.04 0.89 0.71 3dknA1 GLY 353 H 0.08 -0.05 -0.50 -0.55 8.43 7.41 3dknA1 GLY 353 HA2 0.49 0.05 0.51 -0.51 4.01 4.55 3dknA1 GLY 353 HA3 0.14 -0.07 0.33 -0.51 4.01 3.90 3dknA1 MET 354 H 0.11 0.27 0.28 -0.55 8.47 8.58 3dknA1 MET 354 HA 0.06 -0.08 0.37 -0.75 4.52 4.11 3dknA1 MET 354 HB2 -0.00 -0.08 0.10 -0.04 2.15 2.12 3dknA1 MET 354 HB3 0.02 0.33 0.54 -0.04 2.03 2.87 3dknA1 MET 354 HG2 -0.02 -0.05 -0.20 -0.04 2.63 2.33 3dknA1 MET 354 HG3 -0.01 -0.04 -0.90 -0.04 2.56 1.57 3dknA1 MET 354 HE3 -0.03 -0.04 -0.09 -0.04 2.10 1.89 3dknA1 ALA 355 H -0.01 0.08 0.16 -0.55 8.40 8.09 3dknA1 ALA 355 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3dknA1 ALA 355 HB3 -0.11 0.00 0.23 -0.04 1.41 1.49 3dknA1 ILE 356 H -0.17 -0.19 0.48 -0.55 8.25 7.83 3dknA1 ILE 356 HA -0.07 -0.01 0.36 -0.75 4.18 3.71 3dknA1 ILE 356 HB -0.08 -0.16 0.30 -0.04 1.89 1.91 3dknA1 ILE 356 HG12 -0.15 0.53 -0.36 -0.04 1.49 1.48 3dknA1 ILE 356 HG13 -0.16 -0.23 -0.10 -0.04 1.21 0.67 3dknA1 ILE 356 HG23 -0.05 0.37 0.21 -0.04 0.93 1.42 3dknA1 ILE 356 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 3dknA1 LYS 357 H -0.17 -0.13 0.25 -0.55 8.42 7.82 3dknA1 LYS 357 HA -0.16 -5.04 0.81 -0.75 4.32 -0.82 3dknA1 LYS 357 HB2 -0.07 0.06 0.07 -0.04 1.87 1.90 3dknA1 LYS 357 HB3 -0.07 0.06 0.08 -0.04 1.79 1.82 3dknA1 LYS 357 HG2 -0.05 0.06 -0.05 -0.04 1.46 1.38 3dknA1 LYS 357 HG3 -0.05 -0.03 0.13 -0.04 1.46 1.46 3dknA1 LYS 357 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 3dknA1 LYS 357 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3dknA1 LYS 357 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3dknA1 LYS 357 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3dknA1 GLY 358 H -0.20 -0.08 0.21 -0.55 8.43 7.81 3dknA1 GLY 358 HA2 -0.13 0.20 0.79 -0.51 4.01 4.36 3dknA1 GLY 358 HA3 -0.08 -0.03 0.45 -0.51 4.01 3.84 3dknA1 PHE 359 H 0.03 0.18 0.15 -0.55 8.34 8.14 3dknA1 PHE 359 HA -0.02 0.10 0.38 -0.75 4.62 4.33 3dknA1 PHE 359 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 3dknA1 PHE 359 HB3 -0.01 -0.10 0.24 -0.04 3.06 3.15 3dknA1 PHE 359 HD2 -0.01 -0.13 -0.17 -0.04 7.28 6.93 3dknA1 PHE 359 HE2 -0.01 -0.03 0.03 -0.04 7.38 7.33 3dknA1 PHE 359 HZ -0.01 -0.14 0.03 -0.04 7.32 7.16 3dknA1 ARG 360 H 0.22 0.24 0.18 -0.55 8.46 8.55 3dknA1 ARG 360 HA 0.10 0.03 0.36 -0.75 4.34 4.08 3dknA1 ARG 360 HB2 0.08 -0.10 -0.14 -0.04 1.90 1.70 3dknA1 ARG 360 HB3 0.07 0.35 0.75 -0.04 1.80 2.94 3dknA1 ARG 360 HG2 0.10 -0.02 0.20 -0.04 1.67 1.91 3dknA1 ARG 360 HG3 0.07 0.00 0.08 -0.04 1.67 1.78 3dknA1 ARG 360 HD2 0.06 0.03 0.07 -0.04 3.22 3.35 3dknA1 ARG 360 HD3 0.06 -0.01 0.04 -0.04 3.22 3.27 3dknA1 LYS 361 H 0.08 0.28 0.27 -0.55 8.42 8.49 3dknA1 LYS 361 HA 0.04 0.08 0.49 -0.75 4.32 4.17 3dknA1 LYS 361 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 3dknA1 LYS 361 HB3 0.04 -0.02 -0.08 -0.04 1.79 1.68 3dknA1 LYS 361 HG2 0.04 -0.01 -0.60 -0.04 1.46 0.85 3dknA1 LYS 361 HG3 0.01 0.01 0.28 -0.04 1.46 1.72 3dknA1 LYS 361 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3dknA1 LYS 361 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 3dknA1 LYS 361 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.92 3dknA1 LYS 361 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.85 3dknA1 SER 362 H 0.02 0.15 0.16 -0.55 8.46 8.24 3dknA1 SER 362 HA 0.02 0.09 0.39 -0.75 4.49 4.24 3dknA1 SER 362 HB2 0.04 0.05 -0.14 -0.04 3.95 3.85 3dknA1 SER 362 HB3 0.03 0.10 0.02 -0.04 3.93 4.04 3dknA1 ALA 363 H 0.03 0.15 0.14 -0.55 8.40 8.17 3dknA1 ALA 363 HA 0.03 0.02 0.42 -0.75 4.34 4.06 3dknA1 ALA 363 HB3 0.03 0.11 0.05 -0.04 1.41 1.55 3dknA1 ILE 364 H 0.06 0.94 -0.41 -0.55 8.25 8.29 3dknA1 ILE 364 HA 0.04 0.05 0.39 -0.75 4.18 3.92 3dknA1 ILE 364 HB 0.08 0.06 0.18 -0.04 1.89 2.17 3dknA1 ILE 364 HG12 0.07 0.28 0.20 -0.04 1.49 2.01 3dknA1 ILE 364 HG13 0.12 -0.14 0.18 -0.04 1.21 1.32 3dknA1 ILE 364 HG23 0.13 -0.00 -0.09 -0.04 0.93 0.93 3dknA1 ILE 364 HD13 0.10 -0.01 0.05 -0.04 0.88 0.97 3dknA1 GLU 365 H 0.06 0.13 -0.18 -0.55 8.60 8.06 3dknA1 GLU 365 HA 0.02 0.11 0.33 -0.75 4.29 3.99 3dknA1 GLU 365 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 3dknA1 GLU 365 HB3 0.05 -0.13 0.04 -0.04 1.99 1.91 3dknA1 GLU 365 HG2 0.02 0.02 -0.26 -0.04 2.34 2.09 3dknA1 GLU 365 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 3dknA1 HIS 366 H 0.14 -0.03 -0.29 -0.55 8.41 7.69 3dknA1 HIS 366 HA -0.00 0.05 0.34 -0.75 4.63 4.27 3dknA1 HIS 366 HB2 0.00 -0.08 0.11 -0.04 3.26 3.26 3dknA1 HIS 366 HB3 0.01 0.11 0.16 -0.04 3.20 3.43 3dknA1 HIS 366 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 3dknA1 HIS 366 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 3dknA1 ARG 367 H 0.16 0.57 -0.05 -0.55 8.46 8.59 3dknA1 ARG 367 HA 0.17 -0.02 0.38 -0.75 4.34 4.12 3dknA1 ARG 367 HB2 0.14 -0.03 0.11 -0.04 1.90 2.08 3dknA1 ARG 367 HB3 0.04 0.11 0.17 -0.04 1.80 2.08 3dknA1 ARG 367 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 3dknA1 ARG 367 HG3 0.05 0.03 -0.20 -0.04 1.67 1.50 3dknA1 ARG 367 HD2 -0.07 0.01 0.01 -0.04 3.22 3.13 3dknA1 ARG 367 HD3 0.76 -0.04 0.10 -0.04 3.22 4.00 3dknA1 LEU 368 H -0.02 0.60 -0.13 -0.55 8.37 8.27 3dknA1 LEU 368 HA -0.05 0.00 0.32 -0.75 4.35 3.87 3dknA1 LEU 368 HB2 -0.06 0.09 0.18 -0.04 1.64 1.81 3dknA1 LEU 368 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 3dknA1 LEU 368 HG -0.17 0.31 0.03 -0.04 1.64 1.76 3dknA1 LEU 368 HD13 -0.10 -0.04 -0.09 -0.04 0.93 0.66 3dknA1 LEU 368 HD23 -0.69 -0.02 -0.02 -0.04 0.89 0.11 3dknA1 LYS 369 H -0.05 0.60 0.01 -0.55 8.42 8.43 3dknA1 LYS 369 HA -0.05 -0.02 0.32 -0.75 4.32 3.82 3dknA1 LYS 369 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.82 3dknA1 LYS 369 HB3 -0.14 0.07 0.13 -0.04 1.79 1.81 3dknA1 LYS 369 HG2 -0.10 0.02 -0.19 -0.04 1.46 1.14 3dknA1 LYS 369 HG3 -0.06 0.00 0.02 -0.04 1.46 1.39 3dknA1 LYS 369 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 3dknA1 LYS 369 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 3dknA1 LYS 369 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 3dknA1 LYS 369 HE3 -0.11 -0.00 -0.01 -0.04 2.99 2.84 3dknA1 ARG 370 H -0.18 0.56 -0.26 -0.55 8.46 8.03 3dknA1 ARG 370 HA -0.22 -0.02 0.47 -0.75 4.34 3.82 3dknA1 ARG 370 HB2 -0.41 -0.05 0.09 -0.04 1.90 1.48 3dknA1 ARG 370 HB3 -0.26 0.14 0.22 -0.04 1.80 1.86 3dknA1 ARG 370 HG2 -0.73 0.02 -0.21 -0.04 1.67 0.72 3dknA1 ARG 370 HG3 -0.31 -0.04 0.03 -0.04 1.67 1.31 3dknA1 ARG 370 HD2 -0.13 -0.04 -0.01 -0.04 3.22 3.00 3dknA1 ARG 370 HD3 -0.32 0.00 0.00 -0.04 3.22 2.86 3dknA1 TYR 371 H 0.08 0.68 0.08 -0.55 8.29 8.59 3dknA1 TYR 371 HA -0.03 0.04 0.60 -0.75 4.56 4.42 3dknA1 TYR 371 HB2 -0.05 0.05 0.15 -0.04 3.06 3.16 3dknA1 TYR 371 HB3 -0.03 -0.06 0.22 -0.04 2.98 3.07 3dknA1 TYR 371 HD2 -0.03 0.18 0.07 -0.04 7.15 7.33 3dknA1 TYR 371 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.77 3dknA1 ILE 372 H -0.02 0.39 -0.85 -0.55 8.25 7.22 3dknA1 ILE 372 HA 0.07 0.04 0.96 -0.75 4.18 4.49 3dknA1 ILE 372 HB 0.01 0.14 -0.15 -0.04 1.89 1.85 3dknA1 ILE 372 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 3dknA1 ILE 372 HG13 0.03 -0.13 0.17 -0.04 1.21 1.24 3dknA1 ILE 372 HG23 -0.03 0.07 0.01 -0.04 0.93 0.95 3dknA1 ILE 372 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3dknA1 PRO 373 HA -0.00 0.01 0.43 -0.51 4.44 4.37 3dknA1 PRO 373 HB2 -0.04 0.02 0.10 -0.04 2.28 2.32 3dknA1 PRO 373 HB3 -0.03 -0.06 0.18 -0.04 2.02 2.07 3dknA1 PRO 373 HG2 -0.09 -0.04 0.24 -0.04 2.03 2.10 3dknA1 PRO 373 HG3 -0.05 -0.03 0.13 -0.04 2.03 2.04 3dknA1 PRO 373 HD2 -0.06 0.83 0.32 -0.04 3.68 4.72 3dknA1 PRO 373 HD3 -0.05 0.51 0.11 -0.04 3.65 4.18 3dknA1 PRO 374 HA 0.10 0.11 0.59 -0.51 4.44 4.73 3dknA1 PRO 374 HB2 0.24 0.00 -0.11 -0.04 2.28 2.37 3dknA1 PRO 374 HB3 0.08 0.03 -0.03 -0.04 2.02 2.06 3dknA1 PRO 374 HG2 0.21 -0.07 -0.05 -0.04 2.03 2.08 3dknA1 PRO 374 HG3 0.12 0.18 -0.18 -0.04 2.03 2.11 3dknA1 PRO 374 HD2 0.05 -0.79 -1.14 -0.04 3.68 1.76 3dknA1 PRO 374 HD3 0.04 0.21 -0.28 -0.04 3.65 3.57 3dknA1 LEU 375 H 0.16 0.32 -0.05 -0.55 8.37 8.25 3dknA1 LEU 375 HA -0.55 -0.00 0.33 -0.75 4.35 3.38 3dknA1 LEU 375 HB2 -0.25 0.03 0.14 -0.04 1.64 1.52 3dknA1 LEU 375 HB3 -0.10 0.15 0.22 -0.04 1.64 1.86 3dknA1 LEU 375 HG -0.26 -0.10 0.13 -0.04 1.64 1.37 3dknA1 LEU 375 HD13 -1.07 -0.06 0.01 -0.04 0.93 -0.22 3dknA1 LEU 375 HD23 -0.17 -0.01 0.11 -0.04 0.89 0.78 3dknA1 THR 376 H -0.12 0.12 0.04 -0.55 8.28 7.78 3dknA1 THR 376 HA -0.03 0.03 0.29 -0.75 4.39 3.93 3dknA1 THR 376 HB 0.00 -0.05 -0.12 -0.04 4.32 4.11 3dknA1 THR 376 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 3dknA1 VAL 377 H 0.02 0.10 -0.04 -0.55 8.24 7.77 3dknA1 VAL 377 HA 0.04 -0.02 0.43 -0.75 4.13 3.82 3dknA1 VAL 377 HB 0.05 0.09 0.21 -0.04 2.12 2.42 3dknA1 VAL 377 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 3dknA1 VAL 377 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 3dknA1 MET 378 H 0.12 0.48 0.19 -0.55 8.47 8.71 3dknA1 MET 378 HA 0.16 -0.07 0.41 -0.75 4.52 4.27 3dknA1 MET 378 HB2 0.50 0.17 0.25 -0.04 2.15 3.04 3dknA1 MET 378 HB3 0.27 -0.11 0.00 -0.04 2.03 2.16 3dknA1 MET 378 HG2 0.12 0.10 0.25 -0.04 2.63 3.07 3dknA1 MET 378 HG3 0.11 -0.07 0.10 -0.04 2.56 2.65 3dknA1 MET 378 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 3dknA1 SER 379 H 0.03 0.20 -0.16 -0.55 8.46 7.99 3dknA1 SER 379 HA 0.11 0.11 0.33 -0.75 4.49 4.29 3dknA1 SER 379 HB2 -0.81 -0.11 0.01 -0.04 3.95 2.99 3dknA1 SER 379 HB3 -0.19 0.06 -0.23 -0.04 3.93 3.53 3dknA1 SER 380 H 0.03 0.48 -0.48 -0.55 8.46 7.94 3dknA1 SER 380 HA 0.02 -0.03 0.58 -0.75 4.49 4.31 3dknA1 SER 380 HB2 0.04 -0.08 -0.14 -0.04 3.95 3.73 3dknA1 SER 380 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 3dknA1 ALA 381 H 0.09 0.71 0.21 -0.55 8.40 8.86 3dknA1 ALA 381 HA 0.07 -0.05 0.39 -0.75 4.34 3.99 3dknA1 ALA 381 HB3 0.09 -0.03 0.11 -0.04 1.41 1.54 3dknA1 PHE 382 H 0.30 1.00 -0.28 -0.55 8.34 8.80 3dknA1 PHE 382 HA 0.17 -0.05 0.36 -0.75 4.62 4.35 3dknA1 PHE 382 HB2 0.15 -0.06 -0.05 -0.04 3.15 3.16 3dknA1 PHE 382 HB3 0.18 0.13 -0.03 -0.04 3.06 3.30 3dknA1 PHE 382 HD2 0.19 0.02 -0.02 -0.04 7.28 7.44 3dknA1 PHE 382 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 3dknA1 PHE 382 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.26 3dknA1 VAL 383 H 0.21 0.56 0.11 -0.55 8.24 8.57 3dknA1 VAL 383 HA -0.38 -0.08 0.38 -0.75 4.13 3.29 3dknA1 VAL 383 HB -0.01 0.09 0.38 -0.04 2.12 2.54 3dknA1 VAL 383 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 3dknA1 VAL 383 HG23 0.08 0.03 0.13 -0.04 0.95 1.15 3dknA1 GLY 384 H -0.04 0.50 -0.05 -0.55 8.43 8.30 3dknA1 GLY 384 HA2 -0.12 -0.13 0.29 -0.51 4.01 3.54 3dknA1 GLY 384 HA3 -0.05 0.07 0.20 -0.51 4.01 3.71 3dknA1 PHE 385 H 0.05 0.62 -0.28 -0.55 8.34 8.19 3dknA1 PHE 385 HA -0.14 -0.08 0.50 -0.75 4.62 4.14 3dknA1 PHE 385 HB2 -0.05 0.00 0.19 -0.04 3.15 3.25 3dknA1 PHE 385 HB3 -0.14 0.24 0.37 -0.04 3.06 3.48 3dknA1 PHE 385 HD2 -0.04 -0.01 0.03 -0.04 7.28 7.22 3dknA1 PHE 385 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 3dknA1 PHE 385 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.20 3dknA1 LEU 386 H -0.50 0.43 0.09 -0.55 8.37 7.84 3dknA1 LEU 386 HA -0.72 -0.08 0.28 -0.75 4.35 3.07 3dknA1 LEU 386 HB2 -0.95 -0.02 0.04 -0.04 1.64 0.67 3dknA1 LEU 386 HB3 -0.50 0.09 0.19 -0.04 1.64 1.37 3dknA1 LEU 386 HG -0.26 -0.05 -0.20 -0.04 1.64 1.08 3dknA1 LEU 386 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 3dknA1 LEU 386 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 3dknA1 ALA 387 H -0.28 0.68 -0.13 -0.55 8.40 8.13 3dknA1 ALA 387 HA -0.15 -0.03 0.30 -0.75 4.34 3.70 3dknA1 ALA 387 HB3 -0.13 -0.01 0.00 -0.04 1.41 1.23 3dknA1 THR 388 H -0.19 0.77 -0.05 -0.55 8.28 8.26 3dknA1 THR 388 HA 0.03 -0.11 0.36 -0.75 4.39 3.91 3dknA1 THR 388 HB -0.18 0.29 0.35 -0.04 4.32 4.74 3dknA1 THR 388 HG23 -0.19 -0.05 -0.14 -0.04 1.22 0.80 3dknA1 ILE 389 H -0.56 0.73 0.03 -0.55 8.25 7.90 3dknA1 ILE 389 HA -0.99 -0.07 0.44 -0.75 4.18 2.80 3dknA1 ILE 389 HB -0.81 0.01 0.05 -0.04 1.89 1.10 3dknA1 ILE 389 HG12 -0.24 -0.02 -0.03 -0.04 1.49 1.16 3dknA1 ILE 389 HG13 -0.31 -0.07 0.10 -0.04 1.21 0.89 3dknA1 ILE 389 HG23 -0.57 0.06 -0.08 -0.04 0.93 0.31 3dknA1 ILE 389 HD13 -0.12 0.00 -0.02 -0.04 0.88 0.69 3dknA1 ALA 390 H -0.29 0.88 -0.37 -0.55 8.40 8.07 3dknA1 ALA 390 HA -0.14 -0.04 0.33 -0.75 4.34 3.74 3dknA1 ALA 390 HB3 -0.13 0.05 -0.01 -0.04 1.41 1.28 3dknA1 ASN 391 H -0.09 0.71 -0.42 -0.55 8.53 8.18 3dknA1 ASN 391 HA 0.09 -0.11 0.72 -0.75 4.76 4.71 3dknA1 ASN 391 HB2 0.18 0.30 0.20 -0.04 2.88 3.51 3dknA1 ASN 391 HB3 0.35 -0.17 0.04 -0.04 2.79 2.97 3dknA1 ASN 391 HD21 0.20 -0.11 -0.06 -0.04 7.03 7.02 3dknA1 ASN 391 HD22 0.22 0.06 -0.01 -0.04 7.74 7.97 3dknA1 PHE 392 H 0.10 0.38 0.06 -0.55 8.34 8.33 3dknA1 PHE 392 HA -0.03 -0.01 0.32 -0.75 4.62 4.14 3dknA1 PHE 392 HB2 -0.03 0.07 0.19 -0.04 3.15 3.33 3dknA1 PHE 392 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.95 3dknA1 PHE 392 HD2 -0.02 -0.06 0.00 -0.04 7.28 7.16 3dknA1 PHE 392 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 3dknA1 PHE 392 HZ 0.10 0.04 -0.02 -0.04 7.32 7.40 3dknA1 ILE 393 H 0.08 0.45 -0.16 -0.55 8.25 8.07 3dknA1 ILE 393 HA 0.03 -0.06 0.31 -0.75 4.18 3.70 3dknA1 ILE 393 HB -0.02 -0.06 0.05 -0.04 1.89 1.81 3dknA1 ILE 393 HG12 -0.07 -0.07 -0.07 -0.04 1.49 1.25 3dknA1 ILE 393 HG13 -0.07 0.20 -0.30 -0.04 1.21 1.00 3dknA1 ILE 393 HG23 -0.06 0.16 -0.01 -0.04 0.93 0.97 3dknA1 ILE 393 HD13 -0.04 -0.04 0.05 -0.04 0.88 0.81 3dknA1 GLY 394 H 0.02 0.02 -0.71 -0.55 8.43 7.22 3dknA1 GLY 394 HA2 0.00 -0.22 0.40 -0.51 4.01 3.68 3dknA1 GLY 394 HA3 0.02 0.05 0.16 -0.51 4.01 3.73 3dknA1 ALA 395 H -0.23 0.01 0.13 -0.55 8.40 7.77 3dknA1 ALA 395 HA -0.17 0.22 0.56 -0.75 4.34 4.20 3dknA1 ALA 395 HB3 -0.24 0.04 -0.38 -0.04 1.41 0.78 3dknA1 LEU 396 H -0.21 0.27 0.13 -0.55 8.37 8.01 3dknA1 LEU 396 HA -0.09 0.07 0.43 -0.75 4.35 4.01 3dknA1 LEU 396 HB2 -0.14 0.09 0.05 -0.04 1.64 1.60 3dknA1 LEU 396 HB3 -0.13 -0.01 0.09 -0.04 1.64 1.55 3dknA1 LEU 396 HG 0.01 0.05 -0.12 -0.04 1.64 1.54 3dknA1 LEU 396 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 3dknA1 LEU 396 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 3dknA1 GLY 397 H -0.03 0.18 0.10 -0.55 8.43 8.13 3dknA1 GLY 397 HA2 0.02 0.01 0.32 -0.51 4.01 3.84 3dknA1 GLY 397 HA3 0.01 0.20 0.53 -0.51 4.01 4.24 3dknA1 GLY 398 H -0.21 0.34 -0.96 -0.55 8.43 7.05 3dknA1 GLY 398 HA2 -0.77 0.02 0.32 -0.51 4.01 3.07 3dknA1 GLY 398 HA3 -0.22 0.10 0.83 -0.51 4.01 4.21 3dknA1 GLY 399 H -0.71 0.16 0.11 -0.55 8.43 7.45 3dknA1 GLY 399 HA2 -0.16 0.13 0.28 -0.51 4.01 3.74 3dknA1 GLY 399 HA3 -0.15 0.22 0.08 -0.51 4.01 3.65 3dknA1 THR 400 H -0.05 0.03 -0.21 -0.55 8.28 7.50 3dknA1 THR 400 HA -0.05 0.18 0.53 -0.75 4.39 4.29 3dknA1 THR 400 HB 0.04 0.08 -0.06 -0.04 4.32 4.34 3dknA1 THR 400 HG23 0.11 -0.00 -0.08 -0.04 1.22 1.21 3dknA1 GLY 401 H -0.05 -0.02 -0.32 -0.55 8.43 7.49 3dknA1 GLY 401 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 3dknA1 GLY 401 HA3 -0.02 0.14 0.17 -0.51 4.01 3.79 3dknA1 VAL 402 H -0.02 0.72 -0.34 -0.55 8.24 8.05 3dknA1 VAL 402 HA 0.12 -0.01 0.25 -0.75 4.13 3.74 3dknA1 VAL 402 HB 0.41 -0.05 -0.09 -0.04 2.12 2.35 3dknA1 VAL 402 HG13 0.08 0.11 -0.11 -0.04 0.97 1.00 3dknA1 VAL 402 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 3dknA1 LEU 403 H -0.01 0.25 -0.54 -0.55 8.37 7.52 3dknA1 LEU 403 HA -0.00 0.04 0.29 -0.75 4.35 3.93 3dknA1 LEU 403 HB2 -0.06 0.03 0.05 -0.04 1.64 1.63 3dknA1 LEU 403 HB3 -0.05 0.19 0.09 -0.04 1.64 1.83 3dknA1 LEU 403 HG -0.04 0.01 -0.04 -0.04 1.64 1.53 3dknA1 LEU 403 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.70 3dknA1 LEU 403 HD23 -0.02 -0.02 -0.45 -0.04 0.89 0.36 3dknA1 LEU 404 H -0.03 0.33 -0.20 -0.55 8.37 7.92 3dknA1 LEU 404 HA -0.02 0.00 0.36 -0.75 4.35 3.94 3dknA1 LEU 404 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 3dknA1 LEU 404 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 3dknA1 LEU 404 HG -0.05 0.12 -0.01 -0.04 1.64 1.66 3dknA1 LEU 404 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 3dknA1 LEU 404 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 3dknA1 THR 405 H -0.02 0.65 -0.07 -0.55 8.28 8.29 3dknA1 THR 405 HA -0.04 -0.02 0.27 -0.75 4.39 3.85 3dknA1 THR 405 HB -0.02 0.06 0.10 -0.04 4.32 4.42 3dknA1 THR 405 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 3dknA1 VAL 406 H -0.06 0.62 -0.10 -0.55 8.24 8.16 3dknA1 VAL 406 HA -0.12 -0.03 0.33 -0.75 4.13 3.56 3dknA1 VAL 406 HB -0.04 0.12 0.02 -0.04 2.12 2.17 3dknA1 VAL 406 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 3dknA1 VAL 406 HG23 -0.16 0.06 0.02 -0.04 0.95 0.83 3dknA1 SER 407 H -0.02 0.46 -0.38 -0.55 8.46 7.97 3dknA1 SER 407 HA 0.00 0.02 0.48 -0.75 4.49 4.24 3dknA1 SER 407 HB2 -0.01 0.10 0.25 -0.04 3.95 4.26 3dknA1 SER 407 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.79 3dknA1 ILE 408 H -0.04 0.93 0.17 -0.55 8.25 8.75 3dknA1 ILE 408 HA -0.12 -0.08 0.35 -0.75 4.18 3.58 3dknA1 ILE 408 HB -0.05 0.09 0.07 -0.04 1.89 1.96 3dknA1 ILE 408 HG12 -0.03 -0.11 0.02 -0.04 1.49 1.33 3dknA1 ILE 408 HG13 -0.03 0.48 -0.02 -0.04 1.21 1.60 3dknA1 ILE 408 HG23 -0.07 0.05 -0.17 -0.04 0.93 0.70 3dknA1 ILE 408 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.69 3dknA1 VAL 409 H -0.04 0.95 -0.26 -0.55 8.24 8.34 3dknA1 VAL 409 HA -0.03 -0.01 0.44 -0.75 4.13 3.77 3dknA1 VAL 409 HB -0.04 0.17 0.09 -0.04 2.12 2.29 3dknA1 VAL 409 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 3dknA1 VAL 409 HG23 -0.05 0.00 -0.06 -0.04 0.95 0.80 3dknA1 TYR 410 H 0.08 0.59 -0.04 -0.55 8.29 8.37 3dknA1 TYR 410 HA 0.04 0.02 0.55 -0.75 4.56 4.43 3dknA1 TYR 410 HB2 -0.04 0.09 0.18 -0.04 3.06 3.25 3dknA1 TYR 410 HB3 -0.06 0.08 0.22 -0.04 2.98 3.18 3dknA1 TYR 410 HD2 0.01 0.00 0.01 -0.04 7.15 7.13 3dknA1 TYR 410 HE2 0.14 0.01 -0.00 -0.04 6.85 6.96 3dknA1 ARG 411 H -0.09 0.82 0.07 -0.55 8.46 8.70 3dknA1 ARG 411 HA -0.27 0.02 0.46 -0.75 4.34 3.80 3dknA1 ARG 411 HB2 -0.46 -0.04 0.12 -0.04 1.90 1.48 3dknA1 ARG 411 HB3 -0.64 0.04 0.08 -0.04 1.80 1.24 3dknA1 ARG 411 HG2 -0.19 0.18 0.12 -0.04 1.67 1.73 3dknA1 ARG 411 HG3 -0.16 -0.05 -0.26 -0.04 1.67 1.16 3dknA1 ARG 411 HD2 -0.17 -0.00 -0.02 -0.04 3.22 2.99 3dknA1 ARG 411 HD3 -0.43 -0.01 -0.06 -0.04 3.22 2.68 3dknA1 MET 412 H -0.07 0.27 -0.93 -0.55 8.47 7.19 3dknA1 MET 412 HA -0.07 -0.03 0.56 -0.75 4.52 4.22 3dknA1 MET 412 HB2 -0.06 0.39 0.18 -0.04 2.15 2.62 3dknA1 MET 412 HB3 -0.02 0.18 0.10 -0.04 2.03 2.25 3dknA1 MET 412 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.53 3dknA1 MET 412 HG3 -0.06 -0.13 0.05 -0.04 2.56 2.38 3dknA1 MET 412 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 3dknA1 TYR 413 H 0.00 0.36 -0.14 -0.55 8.29 7.96 3dknA1 TYR 413 HA -0.06 0.04 0.54 -0.75 4.56 4.33 3dknA1 TYR 413 HB2 -0.04 0.01 0.12 -0.04 3.06 3.11 3dknA1 TYR 413 HB3 -0.23 0.16 0.32 -0.04 2.98 3.19 3dknA1 TYR 413 HD2 -0.32 0.01 0.03 -0.04 7.15 6.82 3dknA1 TYR 413 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 3dknA1 GLU 414 H -0.33 0.57 -0.01 -0.55 8.60 8.29 3dknA1 GLU 414 HA -0.54 0.02 0.35 -0.75 4.29 3.36 3dknA1 GLU 414 HB2 -0.23 0.12 0.13 -0.04 2.09 2.08 3dknA1 GLU 414 HB3 -0.23 -0.03 0.04 -0.04 1.99 1.74 3dknA1 GLU 414 HG2 -0.66 -0.04 0.06 -0.04 2.34 1.67 3dknA1 GLU 414 HG3 -0.63 0.29 0.12 -0.04 2.34 2.08 3dknA1 GLN 415 H -0.13 0.41 -0.31 -0.55 8.47 7.90 3dknA1 GLN 415 HA -0.05 0.02 0.36 -0.75 4.36 3.94 3dknA1 GLN 415 HB2 -0.07 0.21 0.23 -0.04 2.15 2.48 3dknA1 GLN 415 HB3 -0.04 0.10 0.09 -0.04 2.02 2.12 3dknA1 GLN 415 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.30 3dknA1 GLN 415 HG3 -0.02 0.04 0.09 -0.04 2.39 2.46 3dknA1 GLN 415 HE21 -0.02 0.10 0.00 -0.04 6.97 7.01 3dknA1 GLN 415 HE22 -0.02 0.10 0.05 -0.04 7.69 7.77 3dknA1 LEU 416 H -0.03 0.41 -0.41 -0.55 8.37 7.79 3dknA1 LEU 416 HA 0.15 -0.02 0.37 -0.75 4.35 4.10 3dknA1 LEU 416 HB2 0.08 0.20 0.20 -0.04 1.64 2.08 3dknA1 LEU 416 HB3 0.18 -0.08 0.07 -0.04 1.64 1.77 3dknA1 LEU 416 HG 0.02 0.18 0.10 -0.04 1.64 1.90 3dknA1 LEU 416 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 3dknA1 LEU 416 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.78 3dknA1 LEU 417 H -0.13 0.52 -0.38 -0.55 8.37 7.83 3dknA1 LEU 417 HA -0.07 0.08 0.80 -0.75 4.35 4.40 3dknA1 LEU 417 HB2 -0.26 0.10 0.21 -0.04 1.64 1.64 3dknA1 LEU 417 HB3 -0.16 -0.04 -0.01 -0.04 1.64 1.39 3dknA1 LEU 417 HG -0.58 0.15 -0.06 -0.04 1.64 1.11 3dknA1 LEU 417 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 3dknA1 LEU 417 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 3dknA1 ARG 418 H -0.09 0.65 0.18 -0.55 8.46 8.65 3dknA1 ARG 418 HA -0.04 -0.00 0.37 -0.75 4.34 3.91 3dknA1 ARG 418 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 3dknA1 ARG 418 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 3dknA1 ARG 418 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.62 3dknA1 ARG 418 HG3 -0.07 0.02 0.03 -0.04 1.67 1.60 3dknA1 ARG 418 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3dknA1 ARG 418 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 3dknA1 GLU 419 H 0.06 0.21 -0.95 -0.55 8.60 7.38 3dknA1 GLU 419 HA 0.10 0.08 0.61 -0.75 4.29 4.33 3dknA1 GLU 419 HB2 0.59 0.07 0.05 -0.04 2.09 2.76 3dknA1 GLU 419 HB3 0.67 -0.09 -0.03 -0.04 1.99 2.49 3dknA1 GLU 419 HG2 0.08 0.29 0.02 -0.04 2.34 2.69 3dknA1 GLU 419 HG3 0.07 -0.07 -0.07 -0.04 2.34 2.23 3dknA1 LYS 420 H -0.04 0.43 0.04 -0.55 8.42 8.29 3dknA1 LYS 420 HA -0.85 -0.05 0.36 -0.75 4.32 3.02 3dknA1 LYS 420 HB2 -0.35 0.05 0.23 -0.04 1.87 1.76 3dknA1 LYS 420 HB3 -0.16 0.05 0.23 -0.04 1.79 1.87 3dknA1 LYS 420 HG2 -0.18 0.01 -0.15 -0.04 1.46 1.10 3dknA1 LYS 420 HG3 -0.28 -0.05 0.10 -0.04 1.46 1.18 3dknA1 LYS 420 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.57 3dknA1 LYS 420 HD3 -0.08 0.00 -0.00 -0.04 1.68 1.56 3dknA1 LYS 420 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 3dknA1 LYS 420 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 3dknA1 VAL 421 H -0.08 0.32 -0.84 -0.55 8.24 7.08 3dknA1 VAL 421 HA -0.08 0.13 0.74 -0.75 4.13 4.17 3dknA1 VAL 421 HB -0.03 0.09 0.03 -0.04 2.12 2.16 3dknA1 VAL 421 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3dknA1 VAL 421 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.76 3dknA1 SER 422 H -0.01 0.48 0.07 -0.55 8.46 8.44 3dknA1 SER 422 HA 0.02 -0.01 0.37 -0.75 4.49 4.11 3dknA1 SER 422 HB2 0.03 0.05 0.20 -0.04 3.95 4.19 3dknA1 SER 422 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 3dknA1 GLU 423 H -0.06 0.26 -1.02 -0.55 8.60 7.24 3dknA1 GLU 423 HA -0.01 0.03 0.41 -0.75 4.29 3.97 3dknA1 GLU 423 HB2 -0.07 -0.00 -0.01 -0.04 2.09 1.97 3dknA1 GLU 423 HB3 -0.16 0.19 -0.06 -0.04 1.99 1.91 3dknA1 GLU 423 HG2 -0.09 -0.06 0.07 -0.04 2.34 2.22 3dknA1 GLU 423 HG3 -0.05 0.05 0.20 -0.04 2.34 2.49 3dknA1 LEU 424 H -0.05 0.22 -0.76 -0.55 8.37 7.24 3dknA1 LEU 424 HA -0.11 0.14 0.93 -0.75 4.35 4.55 3dknA1 LEU 424 HB2 -0.12 0.26 0.15 -0.04 1.64 1.89 3dknA1 LEU 424 HB3 -0.35 -0.08 0.04 -0.04 1.64 1.21 3dknA1 LEU 424 HG -0.16 -0.06 0.05 -0.04 1.64 1.43 3dknA1 LEU 424 HD13 -0.11 0.10 -0.10 -0.04 0.93 0.79 3dknA1 LEU 424 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.74 3dknA1 HIS 425 H -0.01 0.20 0.08 -0.55 8.41 8.13 3dknA1 HIS 425 HA -0.01 0.18 0.67 -0.75 4.63 4.72 3dknA1 HIS 425 HB2 -0.02 -0.00 0.22 -0.04 3.26 3.43 3dknA1 HIS 425 HB3 -0.01 -0.07 0.08 -0.04 3.20 3.16 3dknA1 HIS 425 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 3dknA1 HIS 425 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3dknA1 PRO 426 HA 0.03 0.13 0.38 -0.51 4.44 4.47 3dknA1 PRO 426 HB2 0.02 -0.03 0.22 -0.04 2.28 2.45 3dknA1 PRO 426 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3dknA1 PRO 426 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 3dknA1 PRO 426 HG3 0.00 0.06 -0.08 -0.04 2.03 1.97 3dknA1 PRO 426 HD2 0.04 -0.01 0.19 -0.04 3.68 3.85 3dknA1 PRO 426 HD3 -0.01 1.03 0.47 -0.04 3.65 5.10 3dknA1 ALA 427 H 0.04 0.47 0.26 -0.55 8.40 8.62 3dknA1 ALA 427 HA 0.01 0.09 0.50 -0.75 4.34 4.19 3dknA1 ALA 427 HB3 0.01 0.03 -0.09 -0.04 1.41 1.33 3dknA1 ILE 428 H 0.02 0.23 0.11 -0.55 8.25 8.05 3dknA1 ILE 428 HA -0.01 0.07 0.44 -0.75 4.18 3.93 3dknA1 ILE 428 HB -0.01 -0.07 0.27 -0.04 1.89 2.03 3dknA1 ILE 428 HG12 0.04 0.06 0.20 -0.04 1.49 1.74 3dknA1 ILE 428 HG13 0.03 0.04 0.13 -0.04 1.21 1.37 3dknA1 ILE 428 HG23 -0.05 0.02 0.08 -0.04 0.93 0.94 3dknA1 ILE 428 HD13 0.00 0.00 0.08 -0.04 0.88 0.92 3dknA1 ALA 429 H 0.00 1.08 0.34 -0.55 8.40 9.29 3dknA1 ALA 429 HA 0.01 0.13 0.64 -0.75 4.34 4.36 3dknA1 ALA 429 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3dknA1 LYS 430 H -0.00 -0.13 -0.53 -0.55 8.42 7.21 3dknA1 LYS 430 HA 0.00 0.18 0.64 -0.75 4.32 4.39 3dknA1 LYS 430 HB2 -0.00 -0.03 -0.08 -0.04 1.87 1.71 3dknA1 LYS 430 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 3dknA1 LYS 430 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 3dknA1 LYS 430 HG3 -0.00 -0.06 -0.51 -0.04 1.46 0.85 3dknA1 LYS 430 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 3dknA1 LYS 430 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3dknA1 LYS 430 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3dknA1 LYS 430 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3dknA1 LEU 431 H -0.00 0.02 -0.07 -0.55 8.37 7.76 3dknA1 LEU 431 HA -0.00 0.24 0.52 -0.75 4.35 4.36 3dknA1 LEU 431 HB2 -0.01 0.05 0.12 -0.04 1.64 1.75 3dknA1 LEU 431 HB3 -0.01 0.06 0.08 -0.04 1.64 1.72 3dknA1 LEU 431 HG -0.01 -0.12 0.03 -0.04 1.64 1.49 3dknA1 LEU 431 HD13 -0.03 0.01 0.03 -0.04 0.93 0.91 3dknA1 LEU 431 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73