============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 1 1.000 29.198 14.096 18.920 -99.200 -91.000 TYR 10 0.840 17.525 19.213 5.962 -99.200 -91.000 HIS 14 0.900 20.312 23.017 4.932 -99.200 -91.000 TYR 15 0.840 28.966 24.433 1.612 -99.200 -91.000 TYR 18 0.840 21.743 29.399 5.325 -99.200 -91.000 TYR 26 0.840 18.623 35.826 17.077 -99.200 -91.000 TYR 28 0.840 12.170 31.202 17.459 -99.200 -91.000 PHE 29 1.000 13.613 23.838 21.650 -99.200 -91.000 TYR 34 0.840 1.383 17.407 28.499 -99.200 -91.000 PHE 39 1.000 16.038 25.569 28.333 -99.200 -91.000 TYR 40 0.840 17.347 18.420 33.200 -99.200 -91.000 TYR 44 0.840 23.791 14.754 28.171 -99.200 -91.000 TYR 49 0.840 26.750 14.739 22.574 -99.200 -91.000 TYR 67 0.840 28.906 14.454 5.834 -99.200 -91.000 HIS 70 0.900 24.503 9.912 3.655 -99.200 -91.000 PHE 71 1.000 25.104 14.752 1.061 -99.200 -91.000 PHE 76 1.000 32.995 18.202 5.379 -99.200 -91.000 TRP 81 1.040 32.616 21.647 9.213 -99.200 -91.000 TRP6 81 1.020 32.114 21.985 11.517 -99.200 -91.000 TYR 83 0.840 37.612 31.371 9.405 -99.200 -91.000 TYR 88 0.840 37.352 31.759 15.687 -99.200 -91.000 HIS 91 0.900 38.219 25.745 21.797 -99.200 -91.000 PHE 103 1.000 13.938 31.090 35.431 -99.200 -91.000 PHE 112 1.000 17.824 25.998 22.558 -99.200 -91.000 TYR 122 0.840 27.400 31.452 5.391 -99.200 -91.000 TRP 123 1.040 29.596 27.545 7.501 -99.200 -91.000 TRP6 123 1.020 30.122 25.648 8.817 -99.200 -91.000 TRP 127 1.040 27.136 21.003 11.342 -99.200 -91.000 TRP6 127 1.020 27.807 20.389 9.122 -99.200 -91.000 TRP 136 1.040 12.936 15.712 21.159 -99.200 -91.000 TRP6 136 1.020 11.596 14.020 22.176 -99.200 -91.000 TYR 137 0.840 14.043 11.594 26.413 -99.200 -91.000 TYR 155 0.840 -7.198 13.638 42.549 -99.200 -91.000 TYR 168 0.840 11.600 9.718 48.398 -99.200 -91.000 HIS 171 0.900 11.263 4.026 42.390 -99.200 -91.000 PHE 173 1.000 8.570 0.526 38.971 -99.200 -91.000 TYR 175 0.840 19.185 1.623 32.847 -99.200 -91.000 HIS 191 0.900 10.465 10.645 37.697 -99.200 -91.000 PHE 195 1.000 7.297 12.855 41.066 -99.200 -91.000 TYR 210 0.840 27.581 15.566 31.245 -99.200 -91.000 TYR 211 0.840 22.234 19.463 34.350 -99.200 -91.000 TYR 220 0.840 18.153 9.390 48.046 -99.200 -91.000 HIS 227 0.900 5.767 -10.677 37.870 -99.200 -91.000 TRP 233 1.040 11.582 -18.463 45.868 -99.200 -91.000 TRP6 233 1.020 12.478 -19.126 47.975 -99.200 -91.000 HIS 237 0.900 7.246 -25.147 47.202 -99.200 -91.000 PHE 242 1.000 4.236 -13.343 47.863 -99.200 -91.000 HIS 244 0.900 15.207 -16.282 51.059 -99.200 -91.000 PHE 249 1.000 16.381 -7.457 50.467 -99.200 -91.000 TYR 261 0.840 2.410 -18.434 40.394 -99.200 -91.000 TYR 264 0.840 -7.801 -9.481 42.349 -99.200 -91.000 TRP 271 1.040 1.591 -10.167 50.379 -99.200 -91.000 TRP6 271 1.020 3.820 -10.571 51.133 -99.200 -91.000 HIS 277 0.900 3.570 -15.154 60.876 -99.200 -91.000 PHE 312 1.000 -2.546 -6.842 56.654 -99.200 -91.000 TYR 321 0.840 -10.643 11.375 51.401 -99.200 -91.000 TYR 327 0.840 1.342 -3.080 59.953 -99.200 -91.000 TRP 353 1.040 -9.775 2.564 49.634 -99.200 -91.000 TRP6 353 1.020 -8.805 1.468 51.486 -99.200 -91.000 PHE 360 1.000 -0.286 5.985 41.250 -99.200 -91.000 PHE 379 1.000 17.775 25.933 16.120 -99.200 -91.000 TYR 383 0.840 18.885 40.218 12.663 -99.200 -91.000 PHE 394 1.000 7.533 36.270 8.100 -99.200 -91.000 HIS 413 0.900 12.018 41.660 27.539 -99.200 -91.000 PHE 420 1.000 7.928 33.536 32.545 -99.200 -91.000 TYR 433 0.840 6.526 44.356 27.432 -99.200 -91.000 HIS 439 0.900 20.630 34.820 32.944 -99.200 -91.000 PHE 442 1.000 29.268 26.832 22.967 -99.200 -91.000 TYR 451 0.840 21.256 28.318 35.255 -99.200 -91.000 PHE 453 1.000 18.822 17.264 38.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dklB1 PHE 9 HA 0.02 -0.10 0.18 -0.75 4.62 3.96 3dklB1 PHE 9 HB2 0.12 -0.03 0.01 -0.04 3.15 3.21 3dklB1 PHE 9 HB3 0.09 0.07 0.01 -0.04 3.06 3.19 3dklB1 PHE 9 HD2 0.08 0.02 -0.14 -0.04 7.28 7.20 3dklB1 PHE 9 HE2 -0.09 0.05 -0.06 -0.04 7.38 7.24 3dklB1 PHE 9 HZ -0.19 0.01 -0.07 -0.04 7.32 7.04 3dklB1 ASN 10 H -0.85 0.16 -0.03 -0.55 8.53 7.27 3dklB1 ASN 10 HA -0.25 0.21 0.91 -0.75 4.76 4.88 3dklB1 ASN 10 HB2 -0.17 0.13 -0.19 -0.04 2.88 2.61 3dklB1 ASN 10 HB3 -0.26 -0.00 0.07 -0.04 2.79 2.56 3dklB1 ASN 10 HD21 -0.21 0.18 0.13 -0.04 7.03 7.09 3dklB1 ASN 10 HD22 -0.18 0.04 0.01 -0.04 7.74 7.57 3dklB1 ILE 11 H -0.17 0.40 0.13 -0.55 8.25 8.06 3dklB1 ILE 11 HA -0.17 0.07 0.35 -0.75 4.18 3.69 3dklB1 ILE 11 HB 0.29 0.20 0.12 -0.04 1.89 2.46 3dklB1 ILE 11 HG12 0.44 -0.08 -0.03 -0.04 1.49 1.78 3dklB1 ILE 11 HG13 0.35 0.00 0.03 -0.04 1.21 1.55 3dklB1 ILE 11 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 3dklB1 ILE 11 HD13 0.29 0.04 -0.06 -0.04 0.88 1.11 3dklB1 LEU 12 H -0.28 0.09 -0.35 -0.55 8.37 7.28 3dklB1 LEU 12 HA 0.01 0.10 0.43 -0.75 4.35 4.13 3dklB1 LEU 12 HB2 -0.35 0.00 -0.02 -0.04 1.64 1.24 3dklB1 LEU 12 HB3 -0.25 -0.01 0.01 -0.04 1.64 1.34 3dklB1 LEU 12 HG -2.46 0.01 -0.03 -0.04 1.64 -0.87 3dklB1 LEU 12 HD13 -0.93 -0.01 -0.06 -0.04 0.93 -0.11 3dklB1 LEU 12 HD23 -0.38 -0.00 -0.16 -0.04 0.89 0.31 3dklB1 LEU 13 H -0.14 0.60 -0.35 -0.55 8.37 7.93 3dklB1 LEU 13 HA 0.09 0.16 0.85 -0.75 4.35 4.69 3dklB1 LEU 13 HB2 -0.23 0.08 0.09 -0.04 1.64 1.54 3dklB1 LEU 13 HB3 -0.19 -0.01 0.19 -0.04 1.64 1.59 3dklB1 LEU 13 HG -0.28 -0.09 -0.17 -0.04 1.64 1.06 3dklB1 LEU 13 HD13 -0.24 -0.00 -0.06 -0.04 0.93 0.59 3dklB1 LEU 13 HD23 -0.57 0.02 0.03 -0.04 0.89 0.33 3dklB1 ALA 14 H 0.10 0.37 -0.40 -0.55 8.40 7.92 3dklB1 ALA 14 HA -0.04 0.17 0.80 -0.75 4.34 4.52 3dklB1 ALA 14 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.34 3dklB1 THR 15 H -0.03 0.27 -0.24 -0.55 8.28 7.73 3dklB1 THR 15 HA -0.13 0.07 0.72 -0.75 4.39 4.29 3dklB1 THR 15 HB -0.70 0.09 -0.14 -0.04 4.32 3.53 3dklB1 THR 15 HG23 -0.96 0.03 -0.26 -0.04 1.22 -0.01 3dklB1 ASP 16 H -0.08 0.12 0.14 -0.55 8.40 8.02 3dklB1 ASP 16 HA 0.01 0.12 0.58 -0.75 4.63 4.59 3dklB1 ASP 16 HB2 0.27 -0.04 0.13 -0.04 2.71 3.03 3dklB1 ASP 16 HB3 0.15 -0.02 0.06 -0.04 2.70 2.86 3dklB1 SER 17 H 0.06 0.19 0.16 -0.55 8.46 8.33 3dklB1 SER 17 HA 0.12 0.11 0.29 -0.75 4.49 4.26 3dklB1 SER 17 HB2 0.09 -0.01 0.07 -0.04 3.95 4.06 3dklB1 SER 17 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 3dklB1 TYR 18 H 0.30 0.09 -0.21 -0.55 8.29 7.92 3dklB1 TYR 18 HA 0.06 0.09 0.32 -0.75 4.56 4.28 3dklB1 TYR 18 HB2 0.06 0.06 0.06 -0.04 3.06 3.21 3dklB1 TYR 18 HB3 0.04 0.02 0.07 -0.04 2.98 3.07 3dklB1 TYR 18 HD2 0.05 -0.07 -0.08 -0.04 7.15 7.01 3dklB1 TYR 18 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 3dklB1 LYS 19 H -0.17 0.45 -0.43 -0.55 8.42 7.72 3dklB1 LYS 19 HA -1.53 0.03 0.26 -0.75 4.32 2.32 3dklB1 LYS 19 HB2 -0.45 0.18 0.08 -0.04 1.87 1.63 3dklB1 LYS 19 HB3 -0.32 -0.01 0.02 -0.04 1.79 1.44 3dklB1 LYS 19 HG2 -0.18 0.01 -0.05 -0.04 1.46 1.20 3dklB1 LYS 19 HG3 -0.63 -0.09 -0.03 -0.04 1.46 0.66 3dklB1 LYS 19 HD2 -0.07 -0.21 0.13 -0.04 1.69 1.50 3dklB1 LYS 19 HD3 -0.14 0.18 0.14 -0.04 1.68 1.81 3dklB1 LYS 19 HE2 0.13 -0.02 0.01 -0.04 2.99 3.06 3dklB1 LYS 19 HE3 0.01 -0.12 0.04 -0.04 2.99 2.88 3dklB1 VAL 20 H -0.24 0.51 -0.24 -0.55 8.24 7.72 3dklB1 VAL 20 HA 0.22 0.01 0.51 -0.75 4.13 4.12 3dklB1 VAL 20 HB -0.06 0.18 0.06 -0.04 2.12 2.26 3dklB1 VAL 20 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.74 3dklB1 VAL 20 HG23 -0.48 0.01 0.04 -0.04 0.95 0.47 3dklB1 THR 21 H -0.16 0.47 -0.34 -0.55 8.28 7.70 3dklB1 THR 21 HA -0.07 0.16 0.68 -0.75 4.39 4.40 3dklB1 THR 21 HB -0.15 -0.01 0.10 -0.04 4.32 4.23 3dklB1 THR 21 HG23 -0.37 -0.00 -0.08 -0.04 1.22 0.72 3dklB1 HIS 22 H 0.02 0.34 -0.35 -0.55 8.41 7.88 3dklB1 HIS 22 HA -0.13 0.12 0.30 -0.75 4.63 4.17 3dklB1 HIS 22 HB2 0.15 0.14 0.09 -0.04 3.26 3.61 3dklB1 HIS 22 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.05 3dklB1 HIS 22 HD2 -0.15 0.02 -0.20 -0.04 6.97 6.59 3dklB1 HIS 22 HE1 -1.04 -0.02 -0.12 -0.04 7.75 6.52 3dklB1 TYR 23 H 0.44 0.22 -0.20 -0.55 8.29 8.20 3dklB1 TYR 23 HA 0.45 0.02 0.42 -0.75 4.56 4.70 3dklB1 TYR 23 HB2 -0.10 -0.01 0.11 -0.04 3.06 3.02 3dklB1 TYR 23 HB3 -0.18 -0.02 0.11 -0.04 2.98 2.86 3dklB1 TYR 23 HD2 -0.08 0.03 -0.06 -0.04 7.15 7.00 3dklB1 TYR 23 HE2 -0.12 0.10 0.03 -0.04 6.85 6.82 3dklB1 LYS 24 H -0.52 0.25 -0.48 -0.55 8.42 7.12 3dklB1 LYS 24 HA -0.23 0.09 0.60 -0.75 4.32 4.02 3dklB1 LYS 24 HB2 -0.31 0.17 0.03 -0.04 1.87 1.72 3dklB1 LYS 24 HB3 -0.24 -0.02 0.13 -0.04 1.79 1.62 3dklB1 LYS 24 HG2 -1.71 -0.13 -0.05 -0.04 1.46 -0.48 3dklB1 LYS 24 HG3 -0.57 0.04 0.05 -0.04 1.46 0.93 3dklB1 LYS 24 HD2 -0.25 -0.00 0.03 -0.04 1.69 1.43 3dklB1 LYS 24 HD3 -0.29 -0.03 -0.00 -0.04 1.68 1.32 3dklB1 LYS 24 HE2 -0.18 0.02 0.04 -0.04 2.99 2.83 3dklB1 LYS 24 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 3dklB1 GLN 25 H -0.04 0.43 -0.31 -0.55 8.47 8.01 3dklB1 GLN 25 HA -0.09 0.19 0.82 -0.75 4.36 4.52 3dklB1 GLN 25 HB2 -0.31 0.03 0.04 -0.04 2.15 1.87 3dklB1 GLN 25 HB3 -0.20 -0.05 0.01 -0.04 2.02 1.74 3dklB1 GLN 25 HG2 -0.09 0.03 -0.14 -0.04 2.40 2.15 3dklB1 GLN 25 HG3 -0.10 0.10 -0.12 -0.04 2.39 2.24 3dklB1 GLN 25 HE21 0.15 -0.06 -0.12 -0.04 6.97 6.89 3dklB1 GLN 25 HE22 0.03 0.12 -0.21 -0.04 7.69 7.58 3dklB1 TYR 26 H 0.08 0.09 0.02 -0.55 8.29 7.93 3dklB1 TYR 26 HA 0.02 0.05 0.52 -0.75 4.56 4.39 3dklB1 TYR 26 HB2 0.20 0.01 0.04 -0.04 3.06 3.27 3dklB1 TYR 26 HB3 0.04 0.06 0.04 -0.04 2.98 3.09 3dklB1 TYR 26 HD2 0.24 0.04 -0.01 -0.04 7.15 7.38 3dklB1 TYR 26 HE2 0.18 -0.05 -0.09 -0.04 6.85 6.85 3dklB1 PRO 27 HA 0.00 0.13 0.49 -0.51 4.44 4.55 3dklB1 PRO 27 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.17 3dklB1 PRO 27 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 3dklB1 PRO 27 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 3dklB1 PRO 27 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 3dklB1 PRO 27 HD2 0.15 0.01 0.16 -0.04 3.68 3.96 3dklB1 PRO 27 HD3 0.15 0.11 0.18 -0.04 3.65 4.05 3dklB1 PRO 28 HA -0.06 0.02 0.47 -0.51 4.44 4.36 3dklB1 PRO 28 HB2 -0.03 -0.00 0.00 -0.04 2.28 2.21 3dklB1 PRO 28 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 3dklB1 PRO 28 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3dklB1 PRO 28 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 3dklB1 PRO 28 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 3dklB1 PRO 28 HD3 -0.01 0.22 0.20 -0.04 3.65 4.01 3dklB1 ASN 29 H -0.10 0.12 0.16 -0.55 8.53 8.16 3dklB1 ASN 29 HA -0.11 0.04 0.31 -0.75 4.76 4.25 3dklB1 ASN 29 HB2 -0.05 0.10 0.11 -0.04 2.88 3.00 3dklB1 ASN 29 HB3 -0.05 -0.08 0.19 -0.04 2.79 2.80 3dklB1 ASN 29 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 3dklB1 ASN 29 HD22 -0.03 0.07 -0.17 -0.04 7.74 7.57 3dklB1 THR 30 H -0.29 0.21 -0.10 -0.55 8.28 7.55 3dklB1 THR 30 HA -0.13 0.23 1.12 -0.75 4.39 4.86 3dklB1 THR 30 HB -0.44 -0.05 0.09 -0.04 4.32 3.88 3dklB1 THR 30 HG23 -0.11 -0.04 -0.06 -0.04 1.22 0.97 3dklB1 SER 31 H -0.08 0.48 0.28 -0.55 8.46 8.60 3dklB1 SER 31 HA 0.00 0.32 0.91 -0.75 4.49 4.97 3dklB1 SER 31 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 3dklB1 SER 31 HB3 -0.03 -0.00 -0.05 -0.04 3.93 3.81 3dklB1 LYS 32 H -0.04 0.29 0.21 -0.55 8.42 8.33 3dklB1 LYS 32 HA 0.04 0.14 0.75 -0.75 4.32 4.49 3dklB1 LYS 32 HB2 0.05 0.16 -0.08 -0.04 1.87 1.95 3dklB1 LYS 32 HB3 -0.01 -0.13 0.04 -0.04 1.79 1.65 3dklB1 LYS 32 HG2 0.15 -0.03 -0.20 -0.04 1.46 1.35 3dklB1 LYS 32 HG3 0.12 -0.00 -0.43 -0.04 1.46 1.11 3dklB1 LYS 32 HD2 0.28 -0.03 -0.13 -0.04 1.69 1.76 3dklB1 LYS 32 HD3 0.13 0.07 0.03 -0.04 1.68 1.87 3dklB1 LYS 32 HE2 0.13 -0.04 -0.08 -0.04 2.99 2.95 3dklB1 LYS 32 HE3 0.17 -0.03 -0.08 -0.04 2.99 3.01 3dklB1 VAL 33 H 0.03 0.19 0.24 -0.55 8.24 8.15 3dklB1 VAL 33 HA 0.03 0.23 0.79 -0.75 4.13 4.42 3dklB1 VAL 33 HB -0.04 0.05 0.26 -0.04 2.12 2.34 3dklB1 VAL 33 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.88 3dklB1 VAL 33 HG23 -0.30 -0.02 -0.01 -0.04 0.95 0.58 3dklB1 TYR 34 H 0.24 0.70 0.36 -0.55 8.29 9.04 3dklB1 TYR 34 HA 0.09 0.30 1.14 -0.75 4.56 5.34 3dklB1 TYR 34 HB2 0.20 -0.03 -0.03 -0.04 3.06 3.16 3dklB1 TYR 34 HB3 0.27 0.02 0.20 -0.04 2.98 3.42 3dklB1 TYR 34 HD2 0.10 -0.08 -0.14 -0.04 7.15 6.99 3dklB1 TYR 34 HE2 -0.01 0.07 -0.05 -0.04 6.85 6.81 3dklB1 SER 35 H -0.23 0.74 0.44 -0.55 8.46 8.86 3dklB1 SER 35 HA -0.05 0.17 1.14 -0.75 4.49 5.00 3dklB1 SER 35 HB2 -0.19 0.00 -0.09 -0.04 3.95 3.64 3dklB1 SER 35 HB3 -0.74 0.01 -0.16 -0.04 3.93 3.00 3dklB1 TYR 36 H -0.56 0.55 0.39 -0.55 8.29 8.12 3dklB1 TYR 36 HA -0.43 0.18 0.99 -0.75 4.56 4.55 3dklB1 TYR 36 HB2 -0.19 0.07 0.16 -0.04 3.06 3.05 3dklB1 TYR 36 HB3 -0.21 -0.04 -0.16 -0.04 2.98 2.54 3dklB1 TYR 36 HD2 -0.11 0.05 -0.20 -0.04 7.15 6.86 3dklB1 TYR 36 HE2 -0.05 0.07 -0.17 -0.04 6.85 6.66 3dklB1 PHE 37 H -0.32 0.56 0.40 -0.55 8.34 8.43 3dklB1 PHE 37 HA -0.43 0.35 1.09 -0.75 4.62 4.88 3dklB1 PHE 37 HB2 -0.69 -0.04 -0.07 -0.04 3.15 2.30 3dklB1 PHE 37 HB3 -1.66 -0.07 0.14 -0.04 3.06 1.42 3dklB1 PHE 37 HD2 0.04 -0.08 -0.27 -0.04 7.28 6.93 3dklB1 PHE 37 HE2 0.24 0.02 -0.15 -0.04 7.38 7.46 3dklB1 PHE 37 HZ 0.28 -0.03 -0.12 -0.04 7.32 7.41 3dklB1 GLU 38 H -0.59 0.65 0.39 -0.55 8.60 8.50 3dklB1 GLU 38 HA -0.02 0.13 0.43 -0.75 4.29 4.08 3dklB1 GLU 38 HB2 0.02 -0.01 -0.14 -0.04 2.09 1.91 3dklB1 GLU 38 HB3 0.18 -0.02 -0.23 -0.04 1.99 1.87 3dklB1 GLU 38 HG2 -0.05 -0.03 -0.09 -0.04 2.34 2.13 3dklB1 GLU 38 HG3 -0.13 0.03 -0.14 -0.04 2.34 2.05 3dklB1 CYS 39 H -0.00 0.21 0.05 -0.55 8.50 8.21 3dklB1 CYS 39 HA -0.10 0.14 0.60 -0.75 4.58 4.45 3dklB1 CYS 39 HB2 0.06 -0.07 0.17 -0.04 2.97 3.08 3dklB1 CYS 39 HB3 0.05 0.23 0.08 -0.04 2.97 3.29 3dklB1 ARG 40 H -0.10 0.60 0.06 -0.55 8.46 8.47 3dklB1 ARG 40 HA -0.01 -0.12 0.17 -0.75 4.34 3.62 3dklB1 ARG 40 HB2 -0.08 0.02 0.13 -0.04 1.90 1.94 3dklB1 ARG 40 HB3 -0.04 0.03 0.07 -0.04 1.80 1.82 3dklB1 ARG 40 HG2 -0.00 0.11 0.03 -0.04 1.67 1.76 3dklB1 ARG 40 HG3 0.01 -0.10 0.04 -0.04 1.67 1.57 3dklB1 ARG 40 HD2 0.00 0.15 -0.04 -0.04 3.22 3.29 3dklB1 ARG 40 HD3 -0.03 -0.14 -0.04 -0.04 3.22 2.96 3dklB1 GLU 41 H 0.01 0.07 0.06 -0.55 8.60 8.19 3dklB1 GLU 41 HA 0.02 0.20 0.08 -0.75 4.29 3.84 3dklB1 GLU 41 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 3dklB1 GLU 41 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 3dklB1 GLU 41 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3dklB1 GLU 41 HG3 0.02 0.03 -0.19 -0.04 2.34 2.16 3dklB1 TYR 54 HA 0.03 -0.06 0.20 -0.75 4.56 3.97 3dklB1 TYR 54 HB2 0.03 0.05 0.13 -0.04 3.06 3.22 3dklB1 TYR 54 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 3dklB1 TYR 54 HD2 0.03 0.06 0.01 -0.04 7.15 7.21 3dklB1 TYR 54 HE2 0.03 -0.03 0.02 -0.04 6.85 6.84 3dklB1 GLU 55 H 0.04 0.09 0.13 -0.55 8.60 8.31 3dklB1 GLU 55 HA 0.07 0.18 0.47 -0.75 4.29 4.25 3dklB1 GLU 55 HB2 0.04 -0.02 0.09 -0.04 2.09 2.17 3dklB1 GLU 55 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 3dklB1 GLU 55 HG2 0.01 -0.00 0.15 -0.04 2.34 2.46 3dklB1 GLU 55 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 3dklB1 GLU 56 H 0.08 0.16 -0.18 -0.55 8.60 8.12 3dklB1 GLU 56 HA 0.04 0.21 0.79 -0.75 4.29 4.57 3dklB1 GLU 56 HB2 0.01 0.05 -0.33 -0.04 2.09 1.78 3dklB1 GLU 56 HB3 0.03 -0.03 -0.27 -0.04 1.99 1.69 3dklB1 GLU 56 HG2 0.04 -0.13 -0.03 -0.04 2.34 2.18 3dklB1 GLU 56 HG3 0.04 0.04 -0.26 -0.04 2.34 2.12 3dklB1 THR 57 H 0.04 0.74 0.22 -0.55 8.28 8.73 3dklB1 THR 57 HA 0.10 0.14 0.88 -0.75 4.39 4.76 3dklB1 THR 57 HB 0.14 0.00 -0.06 -0.04 4.32 4.36 3dklB1 THR 57 HG23 0.10 0.00 -0.24 -0.04 1.22 1.04 3dklB1 VAL 58 H 0.08 0.11 0.14 -0.55 8.24 8.02 3dklB1 VAL 58 HA 0.08 0.34 0.70 -0.75 4.13 4.49 3dklB1 VAL 58 HB 0.03 -0.11 -0.01 -0.04 2.12 1.98 3dklB1 VAL 58 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.67 3dklB1 VAL 58 HG23 0.00 0.03 -0.09 -0.04 0.95 0.86 3dklB1 PHE 59 H 0.25 0.79 0.11 -0.55 8.34 8.94 3dklB1 PHE 59 HA 0.10 0.06 0.64 -0.75 4.62 4.66 3dklB1 PHE 59 HB2 0.09 0.04 0.00 -0.04 3.15 3.24 3dklB1 PHE 59 HB3 0.07 0.10 0.11 -0.04 3.06 3.30 3dklB1 PHE 59 HD2 0.07 0.07 -0.24 -0.04 7.28 7.15 3dklB1 PHE 59 HE2 0.09 0.00 -0.12 -0.04 7.38 7.31 3dklB1 PHE 59 HZ -0.10 -0.07 -0.10 -0.04 7.32 7.01 3dklB1 TYR 60 H -0.27 0.31 0.13 -0.55 8.29 7.90 3dklB1 TYR 60 HA -0.36 0.00 0.74 -0.75 4.56 4.19 3dklB1 TYR 60 HB2 -0.18 0.11 -0.24 -0.04 3.06 2.71 3dklB1 TYR 60 HB3 -0.17 0.10 -0.18 -0.04 2.98 2.69 3dklB1 TYR 60 HD2 -0.22 0.02 -0.07 -0.04 7.15 6.83 3dklB1 TYR 60 HE2 -0.59 0.01 -0.12 -0.04 6.85 6.11 3dklB1 GLY 61 H -0.59 0.10 0.13 -0.55 8.43 7.52 3dklB1 GLY 61 HA2 -0.78 0.04 0.25 -0.51 4.01 3.01 3dklB1 GLY 61 HA3 -0.57 0.26 0.58 -0.51 4.01 3.77 3dklB1 LEU 62 H -0.49 0.16 -0.07 -0.55 8.37 7.43 3dklB1 LEU 62 HA -0.23 0.11 0.45 -0.75 4.35 3.92 3dklB1 LEU 62 HB2 -0.27 0.07 0.02 -0.04 1.64 1.41 3dklB1 LEU 62 HB3 -0.13 0.02 0.05 -0.04 1.64 1.54 3dklB1 LEU 62 HG -0.15 -0.01 -0.22 -0.04 1.64 1.22 3dklB1 LEU 62 HD13 -0.48 -0.01 -0.02 -0.04 0.93 0.39 3dklB1 LEU 62 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 3dklB1 GLN 63 H -0.04 0.04 -0.13 -0.55 8.47 7.81 3dklB1 GLN 63 HA -0.05 0.08 0.36 -0.75 4.36 4.00 3dklB1 GLN 63 HB2 0.11 0.02 0.14 -0.04 2.15 2.38 3dklB1 GLN 63 HB3 0.05 -0.06 0.08 -0.04 2.02 2.04 3dklB1 GLN 63 HG2 -0.36 0.18 -0.08 -0.04 2.40 2.10 3dklB1 GLN 63 HG3 -0.07 -0.02 0.09 -0.04 2.39 2.35 3dklB1 GLN 63 HE21 0.13 0.31 0.28 -0.04 6.97 7.65 3dklB1 GLN 63 HE22 -0.28 0.48 0.27 -0.04 7.69 8.13 3dklB1 TYR 64 H -0.01 0.03 -0.28 -0.55 8.29 7.48 3dklB1 TYR 64 HA -0.57 0.10 0.50 -0.75 4.56 3.83 3dklB1 TYR 64 HB2 -0.19 -0.01 0.06 -0.04 3.06 2.87 3dklB1 TYR 64 HB3 -0.25 0.21 0.12 -0.04 2.98 3.01 3dklB1 TYR 64 HD2 -0.66 0.04 -0.05 -0.04 7.15 6.44 3dklB1 TYR 64 HE2 -0.25 -0.01 -0.07 -0.04 6.85 6.49 3dklB1 ILE 65 H -0.09 0.31 -0.16 -0.55 8.25 7.76 3dklB1 ILE 65 HA -0.22 0.00 0.32 -0.75 4.18 3.52 3dklB1 ILE 65 HB -0.13 0.10 0.17 -0.04 1.89 1.99 3dklB1 ILE 65 HG12 0.06 -0.02 -0.03 -0.04 1.49 1.46 3dklB1 ILE 65 HG13 0.07 0.00 0.04 -0.04 1.21 1.28 3dklB1 ILE 65 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3dklB1 ILE 65 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 3dklB1 LEU 66 H -0.15 0.61 -0.00 -0.55 8.37 8.28 3dklB1 LEU 66 HA -0.14 -0.04 0.37 -0.75 4.35 3.80 3dklB1 LEU 66 HB2 -0.04 0.12 0.14 -0.04 1.64 1.82 3dklB1 LEU 66 HB3 0.09 -0.00 -0.03 -0.04 1.64 1.66 3dklB1 LEU 66 HG -0.11 0.09 -0.14 -0.04 1.64 1.44 3dklB1 LEU 66 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 3dklB1 LEU 66 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 3dklB1 ASN 67 H -0.14 0.55 -0.17 -0.55 8.53 8.23 3dklB1 ASN 67 HA -0.02 0.02 0.46 -0.75 4.76 4.47 3dklB1 ASN 67 HB2 0.03 0.10 0.21 -0.04 2.88 3.17 3dklB1 ASN 67 HB3 0.11 -0.01 0.02 -0.04 2.79 2.87 3dklB1 ASN 67 HD21 -0.03 -0.07 0.04 -0.04 7.03 6.93 3dklB1 ASN 67 HD22 -0.06 0.35 0.11 -0.04 7.74 8.10 3dklB1 LYS 68 H -0.52 0.73 0.07 -0.55 8.42 8.14 3dklB1 LYS 68 HA -0.31 0.05 0.31 -0.75 4.32 3.63 3dklB1 LYS 68 HB2 -1.26 -0.00 0.09 -0.04 1.87 0.66 3dklB1 LYS 68 HB3 -1.51 -0.04 0.02 -0.04 1.79 0.22 3dklB1 LYS 68 HG2 -1.28 0.01 -0.08 -0.04 1.46 0.07 3dklB1 LYS 68 HG3 -0.47 0.00 0.04 -0.04 1.46 0.99 3dklB1 LYS 68 HD2 -0.61 -0.03 -0.03 -0.04 1.69 0.97 3dklB1 LYS 68 HD3 -1.11 -0.03 -0.07 -0.04 1.68 0.42 3dklB1 LYS 68 HE2 -0.07 -0.09 -0.04 -0.04 2.99 2.75 3dklB1 LYS 68 HE3 -0.41 0.04 -0.04 -0.04 2.99 2.54 3dklB1 TYR 69 H -0.27 0.44 -0.15 -0.55 8.29 7.77 3dklB1 TYR 69 HA -0.31 0.22 0.83 -0.75 4.56 4.55 3dklB1 TYR 69 HB2 -0.24 0.11 0.04 -0.04 3.06 2.93 3dklB1 TYR 69 HB3 -0.19 -0.08 -0.04 -0.04 2.98 2.63 3dklB1 TYR 69 HD2 -1.13 0.02 -0.06 -0.04 7.15 5.95 3dklB1 TYR 69 HE2 -0.54 -0.03 -0.08 -0.04 6.85 6.16 3dklB1 LEU 70 H -0.02 0.31 0.07 -0.55 8.37 8.17 3dklB1 LEU 70 HA 0.10 0.13 0.66 -0.75 4.35 4.49 3dklB1 LEU 70 HB2 -0.21 0.04 0.07 -0.04 1.64 1.50 3dklB1 LEU 70 HB3 -0.34 -0.09 -0.01 -0.04 1.64 1.15 3dklB1 LEU 70 HG -0.05 0.05 -0.22 -0.04 1.64 1.37 3dklB1 LEU 70 HD13 -0.28 -0.03 -0.15 -0.04 0.93 0.43 3dklB1 LEU 70 HD23 0.05 0.01 -0.18 -0.04 0.89 0.74 3dklB1 LYS 71 H 0.08 0.29 0.08 -0.55 8.42 8.31 3dklB1 LYS 71 HA 0.30 -0.02 0.40 -0.75 4.32 4.24 3dklB1 LYS 71 HB2 0.05 0.03 0.11 -0.04 1.87 2.01 3dklB1 LYS 71 HB3 0.17 -0.06 -0.02 -0.04 1.79 1.84 3dklB1 LYS 71 HG2 0.01 0.21 0.12 -0.04 1.46 1.76 3dklB1 LYS 71 HG3 -0.00 -0.03 -0.25 -0.04 1.46 1.15 3dklB1 LYS 71 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 3dklB1 LYS 71 HD3 0.01 -0.08 0.01 -0.04 1.68 1.59 3dklB1 LYS 71 HE2 -0.02 0.18 0.06 -0.04 2.99 3.16 3dklB1 LYS 71 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3dklB1 GLY 72 H -0.09 0.55 0.40 -0.55 8.43 8.74 3dklB1 GLY 72 HA2 -0.33 0.01 0.39 -0.51 4.01 3.56 3dklB1 GLY 72 HA3 -0.13 0.06 0.40 -0.51 4.01 3.83 3dklB1 LYS 73 H -0.16 0.10 0.14 -0.55 8.42 7.96 3dklB1 LYS 73 HA -0.18 0.16 0.28 -0.75 4.32 3.82 3dklB1 LYS 73 HB2 0.11 0.07 0.15 -0.04 1.87 2.15 3dklB1 LYS 73 HB3 0.01 -0.07 0.24 -0.04 1.79 1.93 3dklB1 LYS 73 HG2 0.04 -0.12 -0.14 -0.04 1.46 1.19 3dklB1 LYS 73 HG3 0.08 0.04 0.01 -0.04 1.46 1.55 3dklB1 LYS 73 HD2 0.11 0.16 0.06 -0.04 1.69 1.98 3dklB1 LYS 73 HD3 0.06 -0.08 0.05 -0.04 1.68 1.67 3dklB1 LYS 73 HE2 0.04 -0.14 0.02 -0.04 2.99 2.87 3dklB1 LYS 73 HE3 0.07 0.22 0.05 -0.04 2.99 3.29 3dklB1 VAL 74 H 0.02 0.71 0.37 -0.55 8.24 8.78 3dklB1 VAL 74 HA 0.06 0.18 0.67 -0.75 4.13 4.28 3dklB1 VAL 74 HB 0.14 -0.16 0.13 -0.04 2.12 2.19 3dklB1 VAL 74 HG13 0.08 0.06 -0.40 -0.04 0.97 0.66 3dklB1 VAL 74 HG23 0.16 0.01 -0.00 -0.04 0.95 1.07 3dklB1 VAL 75 H 0.08 0.29 0.05 -0.55 8.24 8.11 3dklB1 VAL 75 HA -0.01 0.07 0.91 -0.75 4.13 4.35 3dklB1 VAL 75 HB 0.19 -0.06 0.04 -0.04 2.12 2.25 3dklB1 VAL 75 HG13 0.17 0.00 -0.10 -0.04 0.97 1.00 3dklB1 VAL 75 HG23 0.35 0.05 -0.17 -0.04 0.95 1.13 3dklB1 THR 76 H -0.01 0.13 0.15 -0.55 8.28 8.00 3dklB1 THR 76 HA 0.04 0.27 0.68 -0.75 4.39 4.63 3dklB1 THR 76 HB 0.01 -0.02 0.14 -0.04 4.32 4.42 3dklB1 THR 76 HG23 0.02 0.08 -0.20 -0.04 1.22 1.08 3dklB1 LYS 77 H 0.03 0.28 0.13 -0.55 8.42 8.30 3dklB1 LYS 77 HA 0.04 0.09 0.47 -0.75 4.32 4.16 3dklB1 LYS 77 HB2 0.03 0.08 0.12 -0.04 1.87 2.06 3dklB1 LYS 77 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 3dklB1 LYS 77 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 3dklB1 LYS 77 HG3 0.02 -0.04 -0.23 -0.04 1.46 1.17 3dklB1 LYS 77 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 3dklB1 LYS 77 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 3dklB1 LYS 77 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 3dklB1 LYS 77 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3dklB1 GLU 78 H -0.00 0.11 -0.21 -0.55 8.60 7.94 3dklB1 GLU 78 HA -0.01 0.14 0.49 -0.75 4.29 4.15 3dklB1 GLU 78 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 3dklB1 GLU 78 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 3dklB1 GLU 78 HG2 -0.01 0.09 0.00 -0.04 2.34 2.38 3dklB1 GLU 78 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 3dklB1 LYS 79 H -0.04 0.08 -0.12 -0.55 8.42 7.79 3dklB1 LYS 79 HA -0.11 0.10 0.53 -0.75 4.32 4.09 3dklB1 LYS 79 HB2 -0.09 -0.09 0.16 -0.04 1.87 1.81 3dklB1 LYS 79 HB3 -0.17 -0.03 0.08 -0.04 1.79 1.63 3dklB1 LYS 79 HG2 -0.09 0.05 0.03 -0.04 1.46 1.42 3dklB1 LYS 79 HG3 -0.05 -0.09 0.04 -0.04 1.46 1.32 3dklB1 LYS 79 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 3dklB1 LYS 79 HD3 -0.09 -0.03 0.14 -0.04 1.68 1.65 3dklB1 LYS 79 HE2 -0.04 0.11 0.07 -0.04 2.99 3.09 3dklB1 LYS 79 HE3 -0.01 -0.10 0.00 -0.04 2.99 2.85 3dklB1 ILE 80 H -0.02 0.39 -0.33 -0.55 8.25 7.74 3dklB1 ILE 80 HA -0.00 0.03 0.39 -0.75 4.18 3.85 3dklB1 ILE 80 HB 0.07 0.10 0.10 -0.04 1.89 2.12 3dklB1 ILE 80 HG12 0.07 -0.05 -0.08 -0.04 1.49 1.40 3dklB1 ILE 80 HG13 0.04 0.29 0.00 -0.04 1.21 1.50 3dklB1 ILE 80 HG23 0.24 -0.01 -0.08 -0.04 0.93 1.05 3dklB1 ILE 80 HD13 0.15 0.00 -0.23 -0.04 0.88 0.76 3dklB1 GLN 81 H -0.00 0.41 -0.12 -0.55 8.47 8.21 3dklB1 GLN 81 HA 0.02 0.02 0.40 -0.75 4.36 4.04 3dklB1 GLN 81 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 3dklB1 GLN 81 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 3dklB1 GLN 81 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.36 3dklB1 GLN 81 HG3 -0.02 -0.00 -0.14 -0.04 2.39 2.20 3dklB1 GLN 81 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.96 3dklB1 GLN 81 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 3dklB1 GLU 82 H -0.08 0.71 -0.05 -0.55 8.60 8.64 3dklB1 GLU 82 HA -0.11 0.02 0.48 -0.75 4.29 3.93 3dklB1 GLU 82 HB2 -0.10 0.08 0.12 -0.04 2.09 2.16 3dklB1 GLU 82 HB3 -0.15 0.01 0.15 -0.04 1.99 1.95 3dklB1 GLU 82 HG2 -0.17 -0.04 -0.11 -0.04 2.34 1.98 3dklB1 GLU 82 HG3 -0.11 -0.00 0.02 -0.04 2.34 2.21 3dklB1 ALA 83 H -0.25 0.59 -0.11 -0.55 8.40 8.08 3dklB1 ALA 83 HA -0.54 -0.01 0.36 -0.75 4.34 3.40 3dklB1 ALA 83 HB3 -0.51 0.02 0.04 -0.04 1.41 0.92 3dklB1 LYS 84 H -0.25 0.63 -0.19 -0.55 8.42 8.06 3dklB1 LYS 84 HA -0.07 -0.07 0.44 -0.75 4.32 3.87 3dklB1 LYS 84 HB2 0.20 0.05 0.12 -0.04 1.87 2.19 3dklB1 LYS 84 HB3 0.03 0.13 0.17 -0.04 1.79 2.08 3dklB1 LYS 84 HG2 0.11 0.01 -0.12 -0.04 1.46 1.42 3dklB1 LYS 84 HG3 0.29 -0.07 0.06 -0.04 1.46 1.70 3dklB1 LYS 84 HD2 0.18 -0.06 -0.01 -0.04 1.69 1.76 3dklB1 LYS 84 HD3 0.10 0.02 -0.01 -0.04 1.68 1.75 3dklB1 LYS 84 HE2 0.08 0.03 -0.03 -0.04 2.99 3.02 3dklB1 LYS 84 HE3 0.12 -0.02 -0.01 -0.04 2.99 3.04 3dklB1 ASP 85 H -0.10 0.53 -0.11 -0.55 8.40 8.18 3dklB1 ASP 85 HA -0.00 0.01 0.41 -0.75 4.63 4.29 3dklB1 ASP 85 HB2 -0.08 0.12 0.18 -0.04 2.71 2.89 3dklB1 ASP 85 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 3dklB1 VAL 86 H -0.21 0.55 -0.03 -0.55 8.24 8.00 3dklB1 VAL 86 HA -0.13 0.05 0.55 -0.75 4.13 3.85 3dklB1 VAL 86 HB -0.52 0.05 0.18 -0.04 2.12 1.80 3dklB1 VAL 86 HG13 -0.39 -0.01 -0.06 -0.04 0.97 0.47 3dklB1 VAL 86 HG23 -0.21 0.02 0.03 -0.04 0.95 0.75 3dklB1 TYR 87 H -0.31 0.68 0.05 -0.55 8.29 8.16 3dklB1 TYR 87 HA 0.20 -0.03 0.41 -0.75 4.56 4.38 3dklB1 TYR 87 HB2 0.08 0.09 0.16 -0.04 3.06 3.35 3dklB1 TYR 87 HB3 0.43 -0.09 0.09 -0.04 2.98 3.36 3dklB1 TYR 87 HD2 -0.21 -0.04 -0.03 -0.04 7.15 6.82 3dklB1 TYR 87 HE2 -0.00 0.04 0.03 -0.04 6.85 6.87 3dklB1 LYS 88 H 0.14 0.47 -0.23 -0.55 8.42 8.25 3dklB1 LYS 88 HA 0.19 0.24 0.50 -0.75 4.32 4.50 3dklB1 LYS 88 HB2 0.11 0.04 0.16 -0.04 1.87 2.14 3dklB1 LYS 88 HB3 0.07 0.12 0.18 -0.04 1.79 2.12 3dklB1 LYS 88 HG2 0.07 -0.04 -0.02 -0.04 1.46 1.43 3dklB1 LYS 88 HG3 0.06 0.01 -0.13 -0.04 1.46 1.36 3dklB1 LYS 88 HD2 0.11 -0.12 0.12 -0.04 1.69 1.76 3dklB1 LYS 88 HD3 0.10 -0.02 -0.18 -0.04 1.68 1.54 3dklB1 LYS 88 HE2 0.05 0.03 -0.08 -0.04 2.99 2.95 3dklB1 LYS 88 HE3 0.06 -0.01 -0.14 -0.04 2.99 2.87 3dklB1 GLU 89 H 0.07 0.43 -0.21 -0.55 8.60 8.35 3dklB1 GLU 89 HA 0.06 0.05 0.49 -0.75 4.29 4.13 3dklB1 GLU 89 HB2 0.02 0.12 0.20 -0.04 2.09 2.39 3dklB1 GLU 89 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 3dklB1 GLU 89 HG2 0.02 0.10 0.12 -0.04 2.34 2.54 3dklB1 GLU 89 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 3dklB1 HIS 90 H 0.16 0.48 0.08 -0.55 8.41 8.59 3dklB1 HIS 90 HA -0.09 0.04 0.39 -0.75 4.63 4.22 3dklB1 HIS 90 HB2 -0.09 0.02 0.05 -0.04 3.26 3.21 3dklB1 HIS 90 HB3 -0.02 -0.04 0.09 -0.04 3.20 3.19 3dklB1 HIS 90 HD2 -0.33 -0.03 -0.05 -0.04 6.97 6.52 3dklB1 HIS 90 HE1 -0.13 -0.02 0.02 -0.04 7.75 7.58 3dklB1 PHE 91 H 0.26 0.59 -0.05 -0.55 8.34 8.59 3dklB1 PHE 91 HA -0.08 0.13 0.82 -0.75 4.62 4.74 3dklB1 PHE 91 HB2 0.09 0.18 0.01 -0.04 3.15 3.40 3dklB1 PHE 91 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.95 3dklB1 PHE 91 HD2 0.09 0.07 0.01 -0.04 7.28 7.41 3dklB1 PHE 91 HE2 -0.08 -0.04 -0.07 -0.04 7.38 7.15 3dklB1 PHE 91 HZ -0.02 0.18 -0.18 -0.04 7.32 7.25 3dklB1 GLN 92 H 0.12 0.14 -0.47 -0.55 8.47 7.71 3dklB1 GLN 92 HA 0.08 0.05 0.41 -0.75 4.36 4.15 3dklB1 GLN 92 HB2 0.05 0.12 0.02 -0.04 2.15 2.31 3dklB1 GLN 92 HB3 0.04 -0.09 0.21 -0.04 2.02 2.14 3dklB1 GLN 92 HG2 0.02 0.17 -0.13 -0.04 2.40 2.41 3dklB1 GLN 92 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.25 3dklB1 GLN 92 HE21 0.02 -0.14 0.09 -0.04 6.97 6.90 3dklB1 GLN 92 HE22 0.03 0.53 0.21 -0.04 7.69 8.41 3dklB1 ASP 93 H 0.15 0.51 0.14 -0.55 8.40 8.65 3dklB1 ASP 93 HA 0.08 0.00 0.45 -0.75 4.63 4.41 3dklB1 ASP 93 HB2 0.10 0.38 -0.63 -0.04 2.71 2.52 3dklB1 ASP 93 HB3 0.09 -0.11 -0.38 -0.04 2.70 2.27 3dklB1 ASP 94 H 0.06 0.21 0.06 -0.55 8.40 8.18 3dklB1 ASP 94 HA 0.13 0.07 0.90 -0.75 4.63 4.97 3dklB1 ASP 94 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 3dklB1 ASP 94 HB3 0.07 0.03 0.09 -0.04 2.70 2.85 3dklB1 VAL 95 H 0.09 0.06 0.06 -0.55 8.24 7.90 3dklB1 VAL 95 HA -0.00 0.24 0.85 -0.75 4.13 4.47 3dklB1 VAL 95 HB -0.25 0.01 -0.10 -0.04 2.12 1.73 3dklB1 VAL 95 HG13 -0.22 0.01 -0.15 -0.04 0.97 0.57 3dklB1 VAL 95 HG23 -0.73 0.01 -0.13 -0.04 0.95 0.06 3dklB1 PHE 96 H 0.25 -0.05 0.10 -0.55 8.34 8.09 3dklB1 PHE 96 HA 0.02 0.08 0.26 -0.75 4.62 4.23 3dklB1 PHE 96 HB2 0.19 0.05 0.09 -0.04 3.15 3.44 3dklB1 PHE 96 HB3 0.16 -0.00 0.14 -0.04 3.06 3.31 3dklB1 PHE 96 HD2 0.16 0.01 -0.03 -0.04 7.28 7.38 3dklB1 PHE 96 HE2 0.03 0.03 -0.05 -0.04 7.38 7.36 3dklB1 PHE 96 HZ -0.21 -0.03 -0.06 -0.04 7.32 6.98 3dklB1 ASN 97 H -0.53 0.20 0.16 -0.55 8.53 7.82 3dklB1 ASN 97 HA -0.74 0.13 0.65 -0.75 4.76 4.05 3dklB1 ASN 97 HB2 -2.15 0.17 0.19 -0.04 2.88 1.04 3dklB1 ASN 97 HB3 -1.30 -0.00 0.24 -0.04 2.79 1.69 3dklB1 ASN 97 HD21 -1.28 0.05 0.07 -0.04 7.03 5.84 3dklB1 ASN 97 HD22 -2.29 0.06 0.07 -0.04 7.74 5.53 3dklB1 GLU 98 H -0.44 0.58 0.13 -0.55 8.60 8.32 3dklB1 GLU 98 HA -0.37 0.06 0.33 -0.75 4.29 3.55 3dklB1 GLU 98 HB2 0.07 0.08 0.06 -0.04 2.09 2.26 3dklB1 GLU 98 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 3dklB1 GLU 98 HG2 0.04 -0.04 -0.16 -0.04 2.34 2.14 3dklB1 GLU 98 HG3 0.17 -0.01 -0.01 -0.04 2.34 2.45 3dklB1 LYS 99 H -0.21 0.16 -0.08 -0.55 8.42 7.73 3dklB1 LYS 99 HA -0.03 0.09 0.37 -0.75 4.32 4.00 3dklB1 LYS 99 HB2 -0.15 -0.01 0.09 -0.04 1.87 1.76 3dklB1 LYS 99 HB3 -0.06 0.06 -0.06 -0.04 1.79 1.69 3dklB1 LYS 99 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 3dklB1 LYS 99 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 3dklB1 LYS 99 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 3dklB1 LYS 99 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3dklB1 LYS 99 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3dklB1 LYS 99 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3dklB1 GLY 100 H -0.44 0.10 -0.23 -0.55 8.43 7.32 3dklB1 GLY 100 HA2 -0.05 0.08 0.39 -0.51 4.01 3.92 3dklB1 GLY 100 HA3 -0.57 0.08 0.29 -0.51 4.01 3.30 3dklB1 TRP 101 H -0.20 0.44 -0.21 -0.55 7.97 7.45 3dklB1 TRP 101 HA 0.12 0.05 0.46 -0.75 4.62 4.49 3dklB1 TRP 101 HB2 -0.18 0.10 0.12 -0.04 3.23 3.23 3dklB1 TRP 101 HB3 0.03 -0.05 -0.05 -0.04 3.23 3.12 3dklB1 TRP 101 HD1 -0.81 0.10 -0.04 -0.04 7.22 6.43 3dklB1 TRP 101 HE1 -1.55 0.02 -0.02 -0.04 10.20 8.61 3dklB1 TRP 101 HE3 0.05 -0.06 -0.02 -0.04 7.59 7.52 3dklB1 TRP 101 HZ2 -2.38 0.05 -0.11 -0.04 7.44 4.95 3dklB1 TRP 101 HZ3 -0.03 0.05 -0.14 -0.04 7.13 6.98 3dklB1 TRP 101 HH2 -0.27 0.05 -0.15 -0.04 7.19 6.78 3dklB1 ASN 102 H 0.12 0.66 -0.05 -0.55 8.53 8.71 3dklB1 ASN 102 HA 0.14 -0.02 0.54 -0.75 4.76 4.66 3dklB1 ASN 102 HB2 0.06 0.17 0.18 -0.04 2.88 3.25 3dklB1 ASN 102 HB3 0.07 0.02 -0.08 -0.04 2.79 2.76 3dklB1 ASN 102 HD21 0.05 -0.01 -0.00 -0.04 7.03 7.03 3dklB1 ASN 102 HD22 0.05 -0.02 0.02 -0.04 7.74 7.76 3dklB1 TYR 103 H 0.19 0.59 -0.20 -0.55 8.29 8.32 3dklB1 TYR 103 HA 0.01 0.01 0.49 -0.75 4.56 4.32 3dklB1 TYR 103 HB2 0.02 0.02 0.12 -0.04 3.06 3.18 3dklB1 TYR 103 HB3 0.05 0.21 0.18 -0.04 2.98 3.39 3dklB1 TYR 103 HD2 0.04 0.03 -0.06 -0.04 7.15 7.11 3dklB1 TYR 103 HE2 0.07 0.00 -0.03 -0.04 6.85 6.85 3dklB1 ILE 104 H 0.23 0.40 -0.18 -0.55 8.25 8.15 3dklB1 ILE 104 HA 0.16 0.03 0.31 -0.75 4.18 3.92 3dklB1 ILE 104 HB 0.27 0.10 0.09 -0.04 1.89 2.31 3dklB1 ILE 104 HG12 0.11 0.00 0.01 -0.04 1.49 1.56 3dklB1 ILE 104 HG13 0.18 0.04 0.04 -0.04 1.21 1.43 3dklB1 ILE 104 HG23 0.22 0.02 -0.30 -0.04 0.93 0.83 3dklB1 ILE 104 HD13 -0.44 -0.02 -0.06 -0.04 0.88 0.32 3dklB1 LEU 105 H 0.18 0.51 -0.10 -0.55 8.37 8.41 3dklB1 LEU 105 HA 0.12 -0.04 0.54 -0.75 4.35 4.21 3dklB1 LEU 105 HB2 0.13 -0.03 -0.04 -0.04 1.64 1.66 3dklB1 LEU 105 HB3 0.09 0.11 0.10 -0.04 1.64 1.89 3dklB1 LEU 105 HG 0.04 0.06 -0.23 -0.04 1.64 1.47 3dklB1 LEU 105 HD13 0.07 0.01 -0.09 -0.04 0.93 0.87 3dklB1 LEU 105 HD23 0.06 -0.04 -0.18 -0.04 0.89 0.68 3dklB1 GLU 106 H -0.02 0.68 -0.12 -0.55 8.60 8.60 3dklB1 GLU 106 HA -0.05 0.04 0.43 -0.75 4.29 3.96 3dklB1 GLU 106 HB2 -0.08 0.07 0.17 -0.04 2.09 2.20 3dklB1 GLU 106 HB3 -0.08 -0.03 0.04 -0.04 1.99 1.88 3dklB1 GLU 106 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 3dklB1 GLU 106 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3dklB1 LYS 107 H -0.39 0.84 0.11 -0.55 8.42 8.42 3dklB1 LYS 107 HA -0.41 0.07 0.46 -0.75 4.32 3.68 3dklB1 LYS 107 HB2 -1.08 -0.07 0.11 -0.04 1.87 0.78 3dklB1 LYS 107 HB3 -1.09 0.03 0.07 -0.04 1.79 0.76 3dklB1 LYS 107 HG2 -0.88 -0.08 -0.01 -0.04 1.46 0.45 3dklB1 LYS 107 HG3 -1.59 0.04 -0.11 -0.04 1.46 -0.24 3dklB1 LYS 107 HD2 -0.38 0.04 0.10 -0.04 1.69 1.41 3dklB1 LYS 107 HD3 -0.38 -0.03 0.04 -0.04 1.68 1.27 3dklB1 LYS 107 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.88 3dklB1 LYS 107 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 3dklB1 TYR 108 H -0.10 0.40 -0.13 -0.55 8.29 7.91 3dklB1 TYR 108 HA -0.07 0.22 0.87 -0.75 4.56 4.83 3dklB1 TYR 108 HB2 0.01 0.10 0.10 -0.04 3.06 3.23 3dklB1 TYR 108 HB3 0.02 -0.00 0.14 -0.04 2.98 3.10 3dklB1 TYR 108 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.08 3dklB1 TYR 108 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 3dklB1 ASP 109 H 0.00 0.28 -0.19 -0.55 8.40 7.95 3dklB1 ASP 109 HA 0.06 0.15 0.43 -0.75 4.63 4.51 3dklB1 ASP 109 HB2 0.00 -0.00 -0.08 -0.04 2.71 2.59 3dklB1 ASP 109 HB3 0.03 0.13 0.04 -0.04 2.70 2.86 3dklB1 GLY 110 H 0.16 0.36 -0.05 -0.55 8.43 8.35 3dklB1 GLY 110 HA2 0.19 -0.11 0.08 -0.51 4.01 3.66 3dklB1 GLY 110 HA3 0.14 0.13 0.36 -0.51 4.01 4.13 3dklB1 HIS 111 H 0.36 0.41 -0.54 -0.55 8.41 8.09 3dklB1 HIS 111 HA 0.09 0.31 0.77 -0.75 4.63 5.04 3dklB1 HIS 111 HB2 0.05 0.10 0.04 -0.04 3.26 3.42 3dklB1 HIS 111 HB3 -0.03 -0.01 -0.24 -0.04 3.20 2.88 3dklB1 HIS 111 HD2 -0.05 0.02 0.08 -0.04 6.97 6.97 3dklB1 HIS 111 HE1 0.02 -0.05 0.00 -0.04 7.75 7.68 3dklB1 LEU 112 H 0.16 0.28 0.12 -0.55 8.37 8.38 3dklB1 LEU 112 HA 0.05 0.12 0.41 -0.75 4.35 4.17 3dklB1 LEU 112 HB2 0.32 -0.03 0.12 -0.04 1.64 2.02 3dklB1 LEU 112 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.54 3dklB1 LEU 112 HG 0.20 0.17 0.07 -0.04 1.64 2.04 3dklB1 LEU 112 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 3dklB1 LEU 112 HD23 0.23 -0.02 -0.14 -0.04 0.89 0.92 3dklB1 PRO 113 HA -0.25 0.11 0.55 -0.51 4.44 4.34 3dklB1 PRO 113 HB2 -0.19 -0.18 0.18 -0.04 2.28 2.05 3dklB1 PRO 113 HB3 -0.72 0.14 0.08 -0.04 2.02 1.48 3dklB1 PRO 113 HG2 -0.19 -0.06 0.15 -0.04 2.03 1.89 3dklB1 PRO 113 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 3dklB1 PRO 113 HD2 -0.12 0.02 0.14 -0.04 3.68 3.67 3dklB1 PRO 113 HD3 -0.06 0.42 0.26 -0.04 3.65 4.24 3dklB1 ILE 114 H 0.05 0.42 0.29 -0.55 8.25 8.47 3dklB1 ILE 114 HA 0.02 0.23 0.97 -0.75 4.18 4.65 3dklB1 ILE 114 HB 0.26 0.02 -0.13 -0.04 1.89 2.00 3dklB1 ILE 114 HG12 -0.07 -0.03 -0.70 -0.04 1.49 0.64 3dklB1 ILE 114 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.91 3dklB1 ILE 114 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.71 3dklB1 ILE 114 HD13 -0.05 -0.00 -0.32 -0.04 0.88 0.47 3dklB1 GLU 115 H 0.08 0.68 0.32 -0.55 8.60 9.13 3dklB1 GLU 115 HA 0.17 0.34 1.14 -0.75 4.29 5.18 3dklB1 GLU 115 HB2 0.06 -0.02 0.04 -0.04 2.09 2.12 3dklB1 GLU 115 HB3 0.08 -0.04 0.09 -0.04 1.99 2.08 3dklB1 GLU 115 HG2 0.09 -0.07 -0.30 -0.04 2.34 2.01 3dklB1 GLU 115 HG3 0.08 0.15 0.10 -0.04 2.34 2.63 3dklB1 ILE 116 H 0.22 0.70 0.34 -0.55 8.25 8.96 3dklB1 ILE 116 HA 0.11 0.37 1.27 -0.75 4.18 5.17 3dklB1 ILE 116 HB 0.10 -0.08 0.12 -0.04 1.89 1.99 3dklB1 ILE 116 HG12 0.07 0.05 -0.02 -0.04 1.49 1.55 3dklB1 ILE 116 HG13 0.05 -0.11 -0.40 -0.04 1.21 0.71 3dklB1 ILE 116 HG23 0.03 0.03 -0.13 -0.04 0.93 0.81 3dklB1 ILE 116 HD13 -0.31 -0.00 -0.12 -0.04 0.88 0.41 3dklB1 LYS 117 H 0.10 0.41 0.27 -0.55 8.42 8.64 3dklB1 LYS 117 HA 0.10 0.29 1.02 -0.75 4.32 4.97 3dklB1 LYS 117 HB2 0.06 -0.07 -0.00 -0.04 1.87 1.82 3dklB1 LYS 117 HB3 0.05 0.03 -0.29 -0.04 1.79 1.53 3dklB1 LYS 117 HG2 0.07 0.01 -0.30 -0.04 1.46 1.20 3dklB1 LYS 117 HG3 0.08 -0.07 -0.32 -0.04 1.46 1.11 3dklB1 LYS 117 HD2 0.09 -0.01 -0.13 -0.04 1.69 1.59 3dklB1 LYS 117 HD3 0.05 0.06 -0.21 -0.04 1.68 1.54 3dklB1 LYS 117 HE2 0.06 -0.00 -0.13 -0.04 2.99 2.88 3dklB1 LYS 117 HE3 0.09 -0.02 -0.14 -0.04 2.99 2.88 3dklB1 ALA 118 H 0.09 0.68 0.32 -0.55 8.40 8.95 3dklB1 ALA 118 HA 0.02 0.22 1.07 -0.75 4.34 4.90 3dklB1 ALA 118 HB3 0.12 -0.00 -0.07 -0.04 1.41 1.42 3dklB1 VAL 119 H -0.29 0.54 0.25 -0.55 8.24 8.19 3dklB1 VAL 119 HA -0.18 0.19 0.62 -0.75 4.13 4.01 3dklB1 VAL 119 HB -0.19 -0.03 0.11 -0.04 2.12 1.97 3dklB1 VAL 119 HG13 -0.42 0.03 -0.01 -0.04 0.97 0.52 3dklB1 VAL 119 HG23 -0.13 0.03 0.00 -0.04 0.95 0.80 3dklB1 PRO 120 HA -0.40 -0.03 0.50 -0.51 4.44 4.00 3dklB1 PRO 120 HB2 -0.97 0.04 0.01 -0.04 2.28 1.33 3dklB1 PRO 120 HB3 -0.68 0.00 0.08 -0.04 2.02 1.38 3dklB1 PRO 120 HG2 -0.67 0.04 0.08 -0.04 2.03 1.45 3dklB1 PRO 120 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 3dklB1 PRO 120 HD2 -1.38 0.06 0.19 -0.04 3.68 2.51 3dklB1 PRO 120 HD3 -0.28 0.31 0.28 -0.04 3.65 3.92 3dklB1 GLU 121 H -0.60 0.02 0.14 -0.55 8.60 7.61 3dklB1 GLU 121 HA 0.10 0.25 0.60 -0.75 4.29 4.49 3dklB1 GLU 121 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 3dklB1 GLU 121 HB3 0.07 -0.01 0.14 -0.04 1.99 2.15 3dklB1 GLU 121 HG2 -0.02 0.13 -0.02 -0.04 2.34 2.40 3dklB1 GLU 121 HG3 0.18 0.05 0.09 -0.04 2.34 2.62 3dklB1 GLY 122 H 0.07 0.72 0.28 -0.55 8.43 8.96 3dklB1 GLY 122 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 3dklB1 GLY 122 HA3 -0.02 0.17 0.63 -0.51 4.01 4.28 3dklB1 PHE 123 H 0.35 0.33 -0.45 -0.55 8.34 8.02 3dklB1 PHE 123 HA 0.01 0.09 0.39 -0.75 4.62 4.37 3dklB1 PHE 123 HB2 0.05 0.22 0.08 -0.04 3.15 3.46 3dklB1 PHE 123 HB3 -0.02 -0.05 -0.13 -0.04 3.06 2.82 3dklB1 PHE 123 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 3dklB1 PHE 123 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.40 3dklB1 PHE 123 HZ 0.11 -0.03 0.01 -0.04 7.32 7.37 3dklB1 VAL 124 H -0.09 0.21 0.16 -0.55 8.24 7.97 3dklB1 VAL 124 HA 0.02 0.25 0.78 -0.75 4.13 4.43 3dklB1 VAL 124 HB -0.04 0.00 0.17 -0.04 2.12 2.21 3dklB1 VAL 124 HG13 0.00 -0.04 -0.23 -0.04 0.97 0.66 3dklB1 VAL 124 HG23 -0.02 0.07 -0.07 -0.04 0.95 0.89 3dklB1 ILE 125 H -0.03 0.58 0.23 -0.55 8.25 8.48 3dklB1 ILE 125 HA -0.64 0.17 0.77 -0.75 4.18 3.73 3dklB1 ILE 125 HB -0.08 -0.05 0.02 -0.04 1.89 1.74 3dklB1 ILE 125 HG12 -0.02 0.03 -0.40 -0.04 1.49 1.06 3dklB1 ILE 125 HG13 -0.08 -0.04 -0.11 -0.04 1.21 0.93 3dklB1 ILE 125 HG23 -0.32 0.06 -0.11 -0.04 0.93 0.52 3dklB1 ILE 125 HD13 -0.37 0.03 -0.18 -0.04 0.88 0.32 3dklB1 PRO 126 HA 0.01 0.21 0.79 -0.51 4.44 4.94 3dklB1 PRO 126 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 3dklB1 PRO 126 HB3 0.05 0.04 0.17 -0.04 2.02 2.24 3dklB1 PRO 126 HG2 0.20 -0.05 0.13 -0.04 2.03 2.27 3dklB1 PRO 126 HG3 0.09 0.04 0.08 -0.04 2.03 2.20 3dklB1 PRO 126 HD2 -0.23 0.04 0.19 -0.04 3.68 3.64 3dklB1 PRO 126 HD3 -0.30 0.22 0.25 -0.04 3.65 3.77 3dklB1 ARG 127 H 0.03 0.51 0.30 -0.55 8.46 8.76 3dklB1 ARG 127 HA 0.03 0.03 0.44 -0.75 4.34 4.09 3dklB1 ARG 127 HB2 0.04 -0.11 0.12 -0.04 1.90 1.90 3dklB1 ARG 127 HB3 0.03 0.09 -0.04 -0.04 1.80 1.84 3dklB1 ARG 127 HG2 0.06 0.00 -0.10 -0.04 1.67 1.60 3dklB1 ARG 127 HG3 0.06 -0.02 0.07 -0.04 1.67 1.75 3dklB1 ARG 127 HD2 0.05 -0.08 -0.03 -0.04 3.22 3.13 3dklB1 ARG 127 HD3 0.08 0.03 -0.11 -0.04 3.22 3.18 3dklB1 GLY 128 H 0.01 0.52 0.14 -0.55 8.43 8.56 3dklB1 GLY 128 HA2 0.02 -0.07 0.18 -0.51 4.01 3.63 3dklB1 GLY 128 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 3dklB1 ASN 129 H 0.01 0.22 -0.14 -0.55 8.53 8.07 3dklB1 ASN 129 HA -0.01 0.11 0.90 -0.75 4.76 5.01 3dklB1 ASN 129 HB2 -0.04 0.14 -0.09 -0.04 2.88 2.85 3dklB1 ASN 129 HB3 -0.02 0.02 -0.12 -0.04 2.79 2.63 3dklB1 ASN 129 HD21 0.06 -0.04 -0.16 -0.04 7.03 6.85 3dklB1 ASN 129 HD22 -0.03 0.42 -0.17 -0.04 7.74 7.92 3dklB1 VAL 130 H -0.04 0.08 0.02 -0.55 8.24 7.75 3dklB1 VAL 130 HA 0.09 0.12 0.51 -0.75 4.13 4.08 3dklB1 VAL 130 HB -0.13 0.00 -0.03 -0.04 2.12 1.92 3dklB1 VAL 130 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 3dklB1 VAL 130 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.72 3dklB1 LEU 131 H 0.04 0.61 0.43 -0.55 8.37 8.90 3dklB1 LEU 131 HA -0.18 0.16 0.88 -0.75 4.35 4.45 3dklB1 LEU 131 HB2 0.22 -0.01 0.03 -0.04 1.64 1.84 3dklB1 LEU 131 HB3 -0.36 -0.06 0.01 -0.04 1.64 1.19 3dklB1 LEU 131 HG 0.09 0.17 -0.08 -0.04 1.64 1.78 3dklB1 LEU 131 HD13 0.38 -0.02 -0.12 -0.04 0.93 1.13 3dklB1 LEU 131 HD23 -0.04 0.04 -0.15 -0.04 0.89 0.70 3dklB1 PHE 132 H -0.11 0.26 0.35 -0.55 8.34 8.29 3dklB1 PHE 132 HA -0.07 0.30 0.67 -0.75 4.62 4.77 3dklB1 PHE 132 HB2 0.02 0.09 0.12 -0.04 3.15 3.35 3dklB1 PHE 132 HB3 -0.09 0.06 0.12 -0.04 3.06 3.11 3dklB1 PHE 132 HD2 0.04 0.06 -0.29 -0.04 7.28 7.05 3dklB1 PHE 132 HE2 -0.17 -0.00 -0.17 -0.04 7.38 7.00 3dklB1 PHE 132 HZ -0.18 0.08 -0.21 -0.04 7.32 6.97 3dklB1 THR 133 H 0.16 0.60 0.44 -0.55 8.28 8.93 3dklB1 THR 133 HA -0.15 0.26 1.11 -0.75 4.39 4.86 3dklB1 THR 133 HB -0.58 0.04 0.15 -0.04 4.32 3.89 3dklB1 THR 133 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 3dklB1 VAL 134 H -0.26 0.61 0.40 -0.55 8.24 8.44 3dklB1 VAL 134 HA 0.07 0.31 0.99 -0.75 4.13 4.75 3dklB1 VAL 134 HB 0.18 -0.09 -0.00 -0.04 2.12 2.16 3dklB1 VAL 134 HG13 0.15 0.01 -0.11 -0.04 0.97 0.97 3dklB1 VAL 134 HG23 0.43 0.01 -0.32 -0.04 0.95 1.02 3dklB1 GLU 135 H 0.06 0.54 0.39 -0.55 8.60 9.04 3dklB1 GLU 135 HA 0.07 0.27 0.87 -0.75 4.29 4.75 3dklB1 GLU 135 HB2 0.21 0.02 0.15 -0.04 2.09 2.44 3dklB1 GLU 135 HB3 0.21 -0.02 -0.09 -0.04 1.99 2.05 3dklB1 GLU 135 HG2 0.10 0.01 0.06 -0.04 2.34 2.47 3dklB1 GLU 135 HG3 0.11 0.11 -0.22 -0.04 2.34 2.30 3dklB1 ASN 136 H 0.03 0.20 0.29 -0.55 8.53 8.50 3dklB1 ASN 136 HA -0.05 0.22 0.99 -0.75 4.76 5.16 3dklB1 ASN 136 HB2 -0.14 -0.00 0.07 -0.04 2.88 2.76 3dklB1 ASN 136 HB3 -0.16 -0.02 0.14 -0.04 2.79 2.71 3dklB1 ASN 136 HD21 0.02 0.44 -0.10 -0.04 7.03 7.35 3dklB1 ASN 136 HD22 -0.04 0.38 -0.28 -0.04 7.74 7.77 3dklB1 THR 137 H -0.06 0.55 0.15 -0.55 8.28 8.37 3dklB1 THR 137 HA 0.02 0.21 0.76 -0.75 4.39 4.63 3dklB1 THR 137 HB -0.01 0.03 0.07 -0.04 4.32 4.37 3dklB1 THR 137 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 3dklB1 ASP 138 H -0.03 0.13 0.02 -0.55 8.40 7.96 3dklB1 ASP 138 HA 0.08 0.26 0.68 -0.75 4.63 4.89 3dklB1 ASP 138 HB2 0.15 0.10 0.00 -0.04 2.71 2.92 3dklB1 ASP 138 HB3 0.10 -0.08 0.13 -0.04 2.70 2.80 3dklB1 PRO 139 HA 0.04 0.45 0.46 -0.51 4.44 4.87 3dklB1 PRO 139 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 3dklB1 PRO 139 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 3dklB1 PRO 139 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 3dklB1 PRO 139 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 3dklB1 PRO 139 HD2 0.07 0.07 0.18 -0.04 3.68 3.95 3dklB1 PRO 139 HD3 0.06 0.24 0.14 -0.04 3.65 4.05 3dklB1 GLU 140 H -0.00 0.11 -0.24 -0.55 8.60 7.92 3dklB1 GLU 140 HA 0.06 0.11 0.52 -0.75 4.29 4.22 3dklB1 GLU 140 HB2 -0.27 -0.00 -0.01 -0.04 2.09 1.77 3dklB1 GLU 140 HB3 -0.47 -0.00 0.04 -0.04 1.99 1.52 3dklB1 GLU 140 HG2 -0.13 -0.04 0.04 -0.04 2.34 2.17 3dklB1 GLU 140 HG3 -0.63 0.04 0.02 -0.04 2.34 1.73 3dklB1 CYS 141 H -0.08 0.63 -0.34 -0.55 8.50 8.16 3dklB1 CYS 141 HA -0.89 0.15 0.80 -0.75 4.58 3.88 3dklB1 CYS 141 HB2 -0.29 0.07 0.19 -0.04 2.97 2.90 3dklB1 CYS 141 HB3 -0.78 -0.07 0.19 -0.04 2.97 2.26 3dklB1 TYR 142 H 0.04 0.45 -0.41 -0.55 8.29 7.81 3dklB1 TYR 142 HA -0.16 -0.04 0.34 -0.75 4.56 3.94 3dklB1 TYR 142 HB2 -0.16 -0.09 -0.26 -0.04 3.06 2.52 3dklB1 TYR 142 HB3 -0.08 0.20 -0.18 -0.04 2.98 2.89 3dklB1 TYR 142 HD2 -0.13 0.07 -0.12 -0.04 7.15 6.93 3dklB1 TYR 142 HE2 0.28 0.00 0.05 -0.04 6.85 7.14 3dklB1 TRP 143 H -1.23 0.17 -0.37 -0.55 7.97 5.99 3dklB1 TRP 143 HA -0.17 0.10 0.35 -0.75 4.62 4.16 3dklB1 TRP 143 HB2 0.01 -0.02 0.05 -0.04 3.23 3.24 3dklB1 TRP 143 HB3 -0.55 0.08 0.06 -0.04 3.23 2.78 3dklB1 TRP 143 HD1 -0.96 0.10 0.10 -0.04 7.22 6.42 3dklB1 TRP 143 HE1 -0.40 0.13 0.10 -0.04 10.20 10.00 3dklB1 TRP 143 HE3 0.02 -0.03 -0.31 -0.04 7.59 7.23 3dklB1 TRP 143 HZ2 -0.82 0.10 -0.26 -0.04 7.44 6.42 3dklB1 TRP 143 HZ3 -1.46 0.02 -0.10 -0.04 7.13 5.55 3dklB1 TRP 143 HH2 -3.49 0.01 -0.14 -0.04 7.19 3.53 3dklB1 LEU 144 H -1.02 0.53 -0.38 -0.55 8.37 6.95 3dklB1 LEU 144 HA -0.49 0.07 0.38 -0.75 4.35 3.54 3dklB1 LEU 144 HB2 -1.91 -0.05 0.03 -0.04 1.64 -0.33 3dklB1 LEU 144 HB3 -0.74 0.20 0.10 -0.04 1.64 1.16 3dklB1 LEU 144 HG -0.26 0.00 -0.24 -0.04 1.64 1.10 3dklB1 LEU 144 HD13 -0.46 -0.01 -0.05 -0.04 0.93 0.37 3dklB1 LEU 144 HD23 -0.39 0.01 -0.10 -0.04 0.89 0.37 3dklB1 THR 145 H -0.17 0.25 -0.21 -0.55 8.28 7.60 3dklB1 THR 145 HA 0.06 0.05 0.19 -0.75 4.39 3.94 3dklB1 THR 145 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 3dklB1 THR 145 HG23 0.15 -0.02 -0.32 -0.04 1.22 0.99 3dklB1 ASN 146 H 0.19 0.18 -0.25 -0.55 8.53 8.11 3dklB1 ASN 146 HA 0.26 0.15 0.74 -0.75 4.76 5.16 3dklB1 ASN 146 HB2 0.35 0.06 -0.01 -0.04 2.88 3.25 3dklB1 ASN 146 HB3 0.27 0.01 0.00 -0.04 2.79 3.03 3dklB1 ASN 146 HD21 0.32 -0.05 -0.11 -0.04 7.03 7.15 3dklB1 ASN 146 HD22 0.26 0.03 -0.04 -0.04 7.74 7.95 3dklB1 TRP 147 H 0.43 0.30 -0.25 -0.55 7.97 7.91 3dklB1 TRP 147 HA 0.21 -0.00 0.51 -0.75 4.62 4.59 3dklB1 TRP 147 HB2 0.38 0.10 0.12 -0.04 3.23 3.79 3dklB1 TRP 147 HB3 0.17 0.16 0.08 -0.04 3.23 3.60 3dklB1 TRP 147 HD1 0.32 0.01 -0.36 -0.04 7.22 7.15 3dklB1 TRP 147 HE1 0.29 0.34 -0.08 -0.04 10.20 10.71 3dklB1 TRP 147 HE3 0.46 0.06 -0.03 -0.04 7.59 8.04 3dklB1 TRP 147 HZ2 0.27 0.25 0.09 -0.04 7.44 8.01 3dklB1 TRP 147 HZ3 0.17 -0.01 0.07 -0.04 7.13 7.32 3dklB1 TRP 147 HH2 0.41 -0.03 0.03 -0.04 7.19 7.56 3dklB1 ILE 148 H 0.27 0.43 -0.39 -0.55 8.25 8.00 3dklB1 ILE 148 HA 0.23 0.13 0.30 -0.75 4.18 4.08 3dklB1 ILE 148 HB 0.10 -0.06 0.05 -0.04 1.89 1.94 3dklB1 ILE 148 HG12 0.15 0.24 0.00 -0.04 1.49 1.84 3dklB1 ILE 148 HG13 0.12 0.05 -0.17 -0.04 1.21 1.17 3dklB1 ILE 148 HG23 0.32 0.02 -0.12 -0.04 0.93 1.11 3dklB1 ILE 148 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 3dklB1 GLU 149 H -0.03 0.29 -0.52 -0.55 8.60 7.80 3dklB1 GLU 149 HA -0.93 0.05 0.47 -0.75 4.29 3.13 3dklB1 GLU 149 HB2 -0.60 -0.02 0.05 -0.04 2.09 1.48 3dklB1 GLU 149 HB3 -0.14 0.20 0.11 -0.04 1.99 2.11 3dklB1 GLU 149 HG2 -0.16 -0.02 -0.38 -0.04 2.34 1.74 3dklB1 GLU 149 HG3 -0.69 -0.05 -0.08 -0.04 2.34 1.48 3dklB1 THR 150 H -0.08 0.27 -0.13 -0.55 8.28 7.79 3dklB1 THR 150 HA 0.00 0.04 0.24 -0.75 4.39 3.91 3dklB1 THR 150 HB -0.03 0.20 0.12 -0.04 4.32 4.58 3dklB1 THR 150 HG23 0.02 0.00 -0.11 -0.04 1.22 1.08 3dklB1 ILE 151 H 0.00 0.18 -0.19 -0.55 8.25 7.70 3dklB1 ILE 151 HA -0.01 0.05 0.36 -0.75 4.18 3.82 3dklB1 ILE 151 HB 0.03 0.13 0.09 -0.04 1.89 2.10 3dklB1 ILE 151 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.25 3dklB1 ILE 151 HG13 -0.16 -0.06 0.04 -0.04 1.21 0.99 3dklB1 ILE 151 HG23 0.05 0.01 -0.04 -0.04 0.93 0.90 3dklB1 ILE 151 HD13 -0.30 0.01 -0.04 -0.04 0.88 0.52 3dklB1 LEU 152 H -0.03 0.46 -0.24 -0.55 8.37 8.02 3dklB1 LEU 152 HA -0.02 0.03 0.31 -0.75 4.35 3.91 3dklB1 LEU 152 HB2 0.04 0.09 0.07 -0.04 1.64 1.80 3dklB1 LEU 152 HB3 0.27 -0.07 -0.05 -0.04 1.64 1.75 3dklB1 LEU 152 HG -0.01 0.11 -0.02 -0.04 1.64 1.69 3dklB1 LEU 152 HD13 0.19 -0.01 -0.16 -0.04 0.93 0.90 3dklB1 LEU 152 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.53 3dklB1 VAL 153 H 0.05 0.60 -0.21 -0.55 8.24 8.13 3dklB1 VAL 153 HA 0.49 0.01 0.27 -0.75 4.13 4.15 3dklB1 VAL 153 HB 0.13 0.10 0.05 -0.04 2.12 2.37 3dklB1 VAL 153 HG13 0.32 -0.02 -0.09 -0.04 0.97 1.14 3dklB1 VAL 153 HG23 0.16 0.01 -0.05 -0.04 0.95 1.02 3dklB1 GLN 154 H 0.13 0.39 -0.49 -0.55 8.47 7.96 3dklB1 GLN 154 HA 0.27 -0.00 0.40 -0.75 4.36 4.27 3dklB1 GLN 154 HB2 0.02 0.25 0.06 -0.04 2.15 2.44 3dklB1 GLN 154 HB3 -0.04 -0.10 0.08 -0.04 2.02 1.92 3dklB1 GLN 154 HG2 0.19 -0.08 0.01 -0.04 2.40 2.48 3dklB1 GLN 154 HG3 0.11 0.27 0.06 -0.04 2.39 2.79 3dklB1 GLN 154 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 3dklB1 GLN 154 HE22 0.07 -0.02 -0.05 -0.04 7.69 7.66 3dklB1 SER 155 H 0.05 0.57 -0.49 -0.55 8.46 8.04 3dklB1 SER 155 HA -0.12 0.01 0.46 -0.75 4.49 4.09 3dklB1 SER 155 HB2 -0.18 -0.10 -0.02 -0.04 3.95 3.60 3dklB1 SER 155 HB3 -0.14 0.03 0.05 -0.04 3.93 3.84 3dklB1 TRP 156 H 0.39 0.66 -0.32 -0.55 7.97 8.16 3dklB1 TRP 156 HA 0.31 0.02 0.33 -0.75 4.62 4.52 3dklB1 TRP 156 HB2 0.19 -0.07 0.07 -0.04 3.23 3.38 3dklB1 TRP 156 HB3 0.30 0.13 0.13 -0.04 3.23 3.75 3dklB1 TRP 156 HD1 0.14 0.22 -0.07 -0.04 7.22 7.47 3dklB1 TRP 156 HE1 0.06 -0.01 -0.01 -0.04 10.20 10.19 3dklB1 TRP 156 HE3 0.12 0.02 -0.42 -0.04 7.59 7.26 3dklB1 TRP 156 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.42 3dklB1 TRP 156 HZ3 0.17 0.00 -0.46 -0.04 7.13 6.81 3dklB1 TRP 156 HH2 0.11 0.23 -0.11 -0.04 7.19 7.38 3dklB1 TYR 157 H -0.78 0.53 -0.41 -0.55 8.29 7.08 3dklB1 TYR 157 HA -1.30 0.00 0.20 -0.75 4.56 2.71 3dklB1 TYR 157 HB2 -2.08 -0.06 0.05 -0.04 3.06 0.93 3dklB1 TYR 157 HB3 -0.79 0.14 0.13 -0.04 2.98 2.42 3dklB1 TYR 157 HD2 -0.52 -0.00 -0.08 -0.04 7.15 6.51 3dklB1 TYR 157 HE2 -0.10 0.07 0.00 -0.04 6.85 6.78 3dklB1 PRO 158 HA -0.34 -0.00 0.64 -0.51 4.44 4.23 3dklB1 PRO 158 HB2 -0.24 0.09 -0.14 -0.04 2.28 1.95 3dklB1 PRO 158 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.82 3dklB1 PRO 158 HG2 -0.24 0.26 0.24 -0.04 2.03 2.25 3dklB1 PRO 158 HG3 -0.26 -0.05 0.11 -0.04 2.03 1.78 3dklB1 PRO 158 HD2 -0.24 0.17 0.17 -0.04 3.68 3.74 3dklB1 PRO 158 HD3 -0.14 0.02 0.08 -0.04 3.65 3.57 3dklB1 ILE 159 H -0.08 0.54 -0.15 -0.55 8.25 8.02 3dklB1 ILE 159 HA 0.04 0.10 0.56 -0.75 4.18 4.13 3dklB1 ILE 159 HB 0.20 0.06 0.12 -0.04 1.89 2.22 3dklB1 ILE 159 HG12 0.09 -0.14 0.16 -0.04 1.49 1.56 3dklB1 ILE 159 HG13 -0.07 0.19 0.11 -0.04 1.21 1.40 3dklB1 ILE 159 HG23 0.22 0.04 -0.16 -0.04 0.93 0.99 3dklB1 ILE 159 HD13 0.36 -0.04 -0.19 -0.04 0.88 0.97 3dklB1 THR 160 H 0.03 0.55 -0.17 -0.55 8.28 8.14 3dklB1 THR 160 HA 0.07 0.02 0.36 -0.75 4.39 4.08 3dklB1 THR 160 HB 0.24 0.08 0.13 -0.04 4.32 4.72 3dklB1 THR 160 HG23 0.14 -0.02 -0.03 -0.04 1.22 1.28 3dklB1 VAL 161 H -0.24 0.58 -0.01 -0.55 8.24 8.02 3dklB1 VAL 161 HA -0.07 0.07 0.40 -0.75 4.13 3.77 3dklB1 VAL 161 HB -0.32 0.02 0.20 -0.04 2.12 1.98 3dklB1 VAL 161 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 3dklB1 VAL 161 HG23 -0.64 0.02 0.06 -0.04 0.95 0.35 3dklB1 ALA 162 H -0.05 0.54 -0.16 -0.55 8.40 8.19 3dklB1 ALA 162 HA -0.03 0.11 0.26 -0.75 4.34 3.92 3dklB1 ALA 162 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 3dklB1 THR 163 H 0.03 0.60 -0.12 -0.55 8.28 8.25 3dklB1 THR 163 HA 0.07 0.05 0.57 -0.75 4.39 4.32 3dklB1 THR 163 HB 0.06 0.04 0.23 -0.04 4.32 4.61 3dklB1 THR 163 HG23 0.16 0.02 -0.02 -0.04 1.22 1.35 3dklB1 ASN 164 H 0.06 0.72 0.01 -0.55 8.53 8.77 3dklB1 ASN 164 HA 0.30 -0.00 0.46 -0.75 4.76 4.77 3dklB1 ASN 164 HB2 0.03 -0.01 0.14 -0.04 2.88 3.01 3dklB1 ASN 164 HB3 0.06 0.14 0.15 -0.04 2.79 3.09 3dklB1 ASN 164 HD21 0.06 -0.19 -0.02 -0.04 7.03 6.84 3dklB1 ASN 164 HD22 0.05 0.14 -0.06 -0.04 7.74 7.83 3dklB1 SER 165 H 0.09 0.79 -0.07 -0.55 8.46 8.72 3dklB1 SER 165 HA 0.16 -0.07 0.54 -0.75 4.49 4.37 3dklB1 SER 165 HB2 0.20 -0.03 0.10 -0.04 3.95 4.18 3dklB1 SER 165 HB3 0.13 0.17 0.14 -0.04 3.93 4.32 3dklB1 ARG 166 H 0.08 0.55 -0.20 -0.55 8.46 8.34 3dklB1 ARG 166 HA 0.01 0.01 0.42 -0.75 4.34 4.03 3dklB1 ARG 166 HB2 -0.02 0.12 0.15 -0.04 1.90 2.11 3dklB1 ARG 166 HB3 0.03 0.07 0.21 -0.04 1.80 2.08 3dklB1 ARG 166 HG2 -0.01 -0.12 -0.12 -0.04 1.67 1.38 3dklB1 ARG 166 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 3dklB1 ARG 166 HD2 -0.06 0.08 0.02 -0.04 3.22 3.21 3dklB1 ARG 166 HD3 -0.01 -0.10 -0.05 -0.04 3.22 3.02 3dklB1 GLU 167 H 0.11 0.64 -0.05 -0.55 8.60 8.76 3dklB1 GLU 167 HA 0.03 0.01 0.51 -0.75 4.29 4.09 3dklB1 GLU 167 HB2 0.15 0.08 0.20 -0.04 2.09 2.49 3dklB1 GLU 167 HB3 -0.02 -0.10 0.06 -0.04 1.99 1.89 3dklB1 GLU 167 HG2 0.17 0.23 0.07 -0.04 2.34 2.76 3dklB1 GLU 167 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 3dklB1 GLN 168 H 0.11 0.49 -0.30 -0.55 8.47 8.23 3dklB1 GLN 168 HA 0.02 -0.02 0.60 -0.75 4.36 4.20 3dklB1 GLN 168 HB2 0.09 0.20 0.14 -0.04 2.15 2.54 3dklB1 GLN 168 HB3 -0.02 -0.08 -0.01 -0.04 2.02 1.87 3dklB1 GLN 168 HG2 -0.05 -0.11 -0.00 -0.04 2.40 2.20 3dklB1 GLN 168 HG3 0.04 0.16 0.05 -0.04 2.39 2.59 3dklB1 GLN 168 HE21 -0.03 -0.09 -0.17 -0.04 6.97 6.65 3dklB1 GLN 168 HE22 0.05 0.33 -0.19 -0.04 7.69 7.83 3dklB1 LYS 169 H 0.20 0.47 -0.18 -0.55 8.42 8.35 3dklB1 LYS 169 HA 0.29 -0.01 0.46 -0.75 4.32 4.31 3dklB1 LYS 169 HB2 -0.08 0.08 0.12 -0.04 1.87 1.94 3dklB1 LYS 169 HB3 -0.07 0.14 0.13 -0.04 1.79 1.95 3dklB1 LYS 169 HG2 -0.16 -0.11 -0.01 -0.04 1.46 1.14 3dklB1 LYS 169 HG3 -0.52 -0.01 0.02 -0.04 1.46 0.90 3dklB1 LYS 169 HD2 -0.77 0.09 0.03 -0.04 1.69 0.99 3dklB1 LYS 169 HD3 -0.28 0.01 0.03 -0.04 1.68 1.39 3dklB1 LYS 169 HE2 -0.23 -0.11 0.01 -0.04 2.99 2.62 3dklB1 LYS 169 HE3 -0.44 -0.06 -0.00 -0.04 2.99 2.45 3dklB1 LYS 170 H 0.04 0.51 -0.20 -0.55 8.42 8.22 3dklB1 LYS 170 HA 0.00 -0.00 0.40 -0.75 4.32 3.97 3dklB1 LYS 170 HB2 0.01 0.20 0.23 -0.04 1.87 2.27 3dklB1 LYS 170 HB3 0.01 -0.06 0.01 -0.04 1.79 1.70 3dklB1 LYS 170 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.38 3dklB1 LYS 170 HG3 -0.00 0.20 0.05 -0.04 1.46 1.67 3dklB1 LYS 170 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 3dklB1 LYS 170 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.60 3dklB1 LYS 170 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 3dklB1 LYS 170 HE3 -0.00 0.09 -0.06 -0.04 2.99 2.98 3dklB1 ILE 171 H 0.04 0.45 -0.07 -0.55 8.25 8.11 3dklB1 ILE 171 HA 0.11 0.00 0.51 -0.75 4.18 4.05 3dklB1 ILE 171 HB -0.01 0.13 0.13 -0.04 1.89 2.10 3dklB1 ILE 171 HG12 0.03 -0.05 0.06 -0.04 1.49 1.48 3dklB1 ILE 171 HG13 0.01 0.06 0.11 -0.04 1.21 1.35 3dklB1 ILE 171 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.68 3dklB1 ILE 171 HD13 -0.05 -0.02 0.03 -0.04 0.88 0.80 3dklB1 LEU 172 H 0.08 0.63 -0.13 -0.55 8.37 8.40 3dklB1 LEU 172 HA 0.10 -0.03 0.37 -0.75 4.35 4.03 3dklB1 LEU 172 HB2 0.17 0.10 0.16 -0.04 1.64 2.03 3dklB1 LEU 172 HB3 0.15 -0.01 0.02 -0.04 1.64 1.76 3dklB1 LEU 172 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 3dklB1 LEU 172 HD13 0.16 -0.02 -0.18 -0.04 0.93 0.85 3dklB1 LEU 172 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 3dklB1 ALA 173 H 0.07 0.78 -0.10 -0.55 8.40 8.60 3dklB1 ALA 173 HA 0.04 -0.02 0.34 -0.75 4.34 3.94 3dklB1 ALA 173 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3dklB1 LYS 174 H 0.05 0.61 -0.09 -0.55 8.42 8.43 3dklB1 LYS 174 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 3dklB1 LYS 174 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.93 3dklB1 LYS 174 HB3 0.04 0.13 0.21 -0.04 1.79 2.13 3dklB1 LYS 174 HG2 -0.49 -0.00 -0.24 -0.04 1.46 0.69 3dklB1 LYS 174 HG3 -0.17 -0.04 0.03 -0.04 1.46 1.23 3dklB1 LYS 174 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.56 3dklB1 LYS 174 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3dklB1 LYS 174 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 3dklB1 LYS 174 HE3 -0.55 0.00 -0.04 -0.04 2.99 2.36 3dklB1 TYR 175 H 0.24 0.48 -0.15 -0.55 8.29 8.31 3dklB1 TYR 175 HA -0.04 0.05 0.49 -0.75 4.56 4.31 3dklB1 TYR 175 HB2 0.01 0.13 0.13 -0.04 3.06 3.29 3dklB1 TYR 175 HB3 -0.01 -0.02 -0.00 -0.04 2.98 2.90 3dklB1 TYR 175 HD2 -0.01 0.19 0.03 -0.04 7.15 7.33 3dklB1 TYR 175 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.80 3dklB1 LEU 176 H 0.11 0.68 0.02 -0.55 8.37 8.63 3dklB1 LEU 176 HA 0.03 -0.09 0.59 -0.75 4.35 4.13 3dklB1 LEU 176 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 3dklB1 LEU 176 HB3 0.05 0.07 0.14 -0.04 1.64 1.85 3dklB1 LEU 176 HG 0.03 0.18 -0.08 -0.04 1.64 1.72 3dklB1 LEU 176 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 3dklB1 LEU 176 HD23 0.06 0.02 -0.15 -0.04 0.89 0.77 3dklB1 LEU 177 H -0.00 0.68 -0.06 -0.55 8.37 8.44 3dklB1 LEU 177 HA -0.01 0.01 0.44 -0.75 4.35 4.03 3dklB1 LEU 177 HB2 -0.02 0.07 0.05 -0.04 1.64 1.71 3dklB1 LEU 177 HB3 -0.04 0.08 0.12 -0.04 1.64 1.76 3dklB1 LEU 177 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 3dklB1 LEU 177 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 3dklB1 LEU 177 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 3dklB1 GLU 178 H -0.08 0.51 -0.09 -0.55 8.60 8.39 3dklB1 GLU 178 HA -0.06 0.01 0.36 -0.75 4.29 3.85 3dklB1 GLU 178 HB2 -0.19 0.28 0.28 -0.04 2.09 2.42 3dklB1 GLU 178 HB3 -0.17 0.03 0.05 -0.04 1.99 1.86 3dklB1 GLU 178 HG2 -0.07 -0.00 -0.01 -0.04 2.34 2.22 3dklB1 GLU 178 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.26 3dklB1 THR 179 H -0.15 0.58 -0.15 -0.55 8.28 8.01 3dklB1 THR 179 HA -0.81 0.18 0.59 -0.75 4.39 3.60 3dklB1 THR 179 HB -0.55 -0.10 0.12 -0.04 4.32 3.75 3dklB1 THR 179 HG23 -0.68 0.05 0.02 -0.04 1.22 0.57 3dklB1 SER 180 H -0.06 0.22 -0.28 -0.55 8.46 7.80 3dklB1 SER 180 HA 0.02 0.07 0.93 -0.75 4.49 4.76 3dklB1 SER 180 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 3dklB1 SER 180 HB3 -0.01 -0.14 -0.10 -0.04 3.93 3.64 3dklB1 GLY 181 H -0.01 0.52 0.18 -0.55 8.43 8.57 3dklB1 GLY 181 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 3dklB1 GLY 181 HA3 0.01 0.04 0.56 -0.51 4.01 4.12 3dklB1 ASN 182 H 0.00 0.26 -0.19 -0.55 8.53 8.05 3dklB1 ASN 182 HA -0.00 0.14 0.57 -0.75 4.76 4.71 3dklB1 ASN 182 HB2 0.00 -0.16 0.15 -0.04 2.88 2.83 3dklB1 ASN 182 HB3 0.00 0.17 -0.15 -0.04 2.79 2.77 3dklB1 ASN 182 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3dklB1 ASN 182 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 3dklB1 LEU 183 H 0.00 0.15 0.08 -0.55 8.37 8.06 3dklB1 LEU 183 HA 0.02 0.23 0.70 -0.75 4.35 4.55 3dklB1 LEU 183 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 3dklB1 LEU 183 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 3dklB1 LEU 183 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 3dklB1 LEU 183 HD13 -0.00 0.01 -0.19 -0.04 0.93 0.70 3dklB1 LEU 183 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 3dklB1 ASP 184 H 0.02 0.10 -0.16 -0.55 8.40 7.81 3dklB1 ASP 184 HA 0.02 0.01 0.37 -0.75 4.63 4.28 3dklB1 ASP 184 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 3dklB1 ASP 184 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 3dklB1 GLY 185 H 0.07 0.12 0.21 -0.55 8.43 8.28 3dklB1 GLY 185 HA2 0.19 -0.02 0.32 -0.51 4.01 3.99 3dklB1 GLY 185 HA3 0.10 0.21 0.29 -0.51 4.01 4.10 3dklB1 LEU 186 H 0.06 0.47 -0.53 -0.55 8.37 7.82 3dklB1 LEU 186 HA 0.12 0.07 0.38 -0.75 4.35 4.17 3dklB1 LEU 186 HB2 0.03 0.02 0.06 -0.04 1.64 1.72 3dklB1 LEU 186 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 3dklB1 LEU 186 HG -0.08 0.02 -0.22 -0.04 1.64 1.33 3dklB1 LEU 186 HD13 0.10 0.00 -0.01 -0.04 0.93 0.99 3dklB1 LEU 186 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 3dklB1 GLU 187 H 0.02 0.06 -0.25 -0.55 8.60 7.89 3dklB1 GLU 187 HA -0.15 0.19 0.48 -0.75 4.29 4.06 3dklB1 GLU 187 HB2 -0.16 -0.04 0.04 -0.04 2.09 1.90 3dklB1 GLU 187 HB3 -0.31 -0.01 0.10 -0.04 1.99 1.72 3dklB1 GLU 187 HG2 -0.32 0.21 0.07 -0.04 2.34 2.26 3dklB1 GLU 187 HG3 -0.13 -0.11 0.02 -0.04 2.34 2.08 3dklB1 TYR 188 H 0.23 0.53 -0.50 -0.55 8.29 7.99 3dklB1 TYR 188 HA 0.18 0.04 0.87 -0.75 4.56 4.89 3dklB1 TYR 188 HB2 0.07 0.15 0.04 -0.04 3.06 3.28 3dklB1 TYR 188 HB3 0.10 -0.01 0.10 -0.04 2.98 3.12 3dklB1 TYR 188 HD2 0.10 -0.04 -0.10 -0.04 7.15 7.07 3dklB1 TYR 188 HE2 0.11 0.01 -0.13 -0.04 6.85 6.80 3dklB1 LYS 189 H 0.31 0.49 -0.08 -0.55 8.42 8.59 3dklB1 LYS 189 HA 0.13 0.15 0.40 -0.75 4.32 4.25 3dklB1 LYS 189 HB2 0.28 0.08 0.14 -0.04 1.87 2.33 3dklB1 LYS 189 HB3 0.21 -0.08 0.12 -0.04 1.79 2.00 3dklB1 LYS 189 HG2 0.17 0.13 -0.02 -0.04 1.46 1.69 3dklB1 LYS 189 HG3 0.15 -0.08 -0.02 -0.04 1.46 1.47 3dklB1 LYS 189 HD2 0.10 0.03 0.16 -0.04 1.69 1.94 3dklB1 LYS 189 HD3 0.09 -0.03 -0.03 -0.04 1.68 1.66 3dklB1 LYS 189 HE2 0.08 -0.07 -0.17 -0.04 2.99 2.78 3dklB1 LYS 189 HE3 0.08 -0.05 -0.06 -0.04 2.99 2.92 3dklB1 LEU 190 H -0.11 0.17 -0.28 -0.55 8.37 7.61 3dklB1 LEU 190 HA -0.11 0.15 0.86 -0.75 4.35 4.50 3dklB1 LEU 190 HB2 -0.41 0.02 -0.15 -0.04 1.64 1.05 3dklB1 LEU 190 HB3 -1.73 0.03 0.05 -0.04 1.64 -0.05 3dklB1 LEU 190 HG -0.40 -0.02 -0.33 -0.04 1.64 0.84 3dklB1 LEU 190 HD13 -0.19 -0.02 -0.22 -0.04 0.93 0.45 3dklB1 LEU 190 HD23 -0.27 -0.00 -0.10 -0.04 0.89 0.48 3dklB1 HIS 191 H -0.10 0.78 0.26 -0.55 8.41 8.81 3dklB1 HIS 191 HA 0.04 0.29 0.60 -0.75 4.63 4.81 3dklB1 HIS 191 HB2 -0.03 0.16 -0.06 -0.04 3.26 3.30 3dklB1 HIS 191 HB3 -0.29 -0.16 0.03 -0.04 3.20 2.74 3dklB1 HIS 191 HD2 0.48 -0.06 -0.42 -0.04 6.97 6.92 3dklB1 HIS 191 HE1 0.16 0.10 0.03 -0.04 7.75 8.00 3dklB1 ASP 192 H -0.18 0.52 0.24 -0.55 8.40 8.43 3dklB1 ASP 192 HA -0.18 0.18 0.72 -0.75 4.63 4.60 3dklB1 ASP 192 HB2 -0.25 0.21 0.16 -0.04 2.71 2.79 3dklB1 ASP 192 HB3 -0.03 -0.07 0.38 -0.04 2.70 2.94 3dklB1 PHE 193 H 0.14 0.70 0.23 -0.55 8.34 8.86 3dklB1 PHE 193 HA 0.09 0.17 0.67 -0.75 4.62 4.80 3dklB1 PHE 193 HB2 0.02 -0.09 -0.43 -0.04 3.15 2.62 3dklB1 PHE 193 HB3 0.04 -0.03 0.04 -0.04 3.06 3.07 3dklB1 PHE 193 HD2 0.12 0.03 -0.36 -0.04 7.28 7.02 3dklB1 PHE 193 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.09 3dklB1 PHE 193 HZ -0.13 0.09 -0.16 -0.04 7.32 7.08 3dklB1 GLY 194 H 0.11 0.19 -0.09 -0.55 8.43 8.10 3dklB1 GLY 194 HA2 0.12 -0.00 0.30 -0.51 4.01 3.92 3dklB1 GLY 194 HA3 0.07 0.18 0.28 -0.51 4.01 4.03 3dklB1 TYR 195 H 0.21 0.15 -0.40 -0.55 8.29 7.70 3dklB1 TYR 195 HA 0.03 0.07 0.24 -0.75 4.56 4.14 3dklB1 TYR 195 HB2 0.03 -0.02 -0.03 -0.04 3.06 3.00 3dklB1 TYR 195 HB3 0.01 0.07 -0.01 -0.04 2.98 3.01 3dklB1 TYR 195 HD2 0.01 0.10 0.10 -0.04 7.15 7.32 3dklB1 TYR 195 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 3dklB1 ARG 196 H 0.11 0.13 -0.14 -0.55 8.46 8.01 3dklB1 ARG 196 HA -0.01 0.14 0.47 -0.75 4.34 4.19 3dklB1 ARG 196 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 3dklB1 ARG 196 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 3dklB1 ARG 196 HG2 0.05 -0.09 -0.06 -0.04 1.67 1.53 3dklB1 ARG 196 HG3 0.03 0.03 -0.30 -0.04 1.67 1.39 3dklB1 ARG 196 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3dklB1 ARG 196 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 3dklB1 GLY 197 H 0.09 0.10 -0.54 -0.55 8.43 7.54 3dklB1 GLY 197 HA2 0.05 0.19 0.55 -0.51 4.01 4.29 3dklB1 GLY 197 HA3 0.06 -0.18 0.24 -0.51 4.01 3.62 3dklB1 VAL 198 H 0.09 0.22 -0.34 -0.55 8.24 7.67 3dklB1 VAL 198 HA 0.05 0.21 0.86 -0.75 4.13 4.50 3dklB1 VAL 198 HB 0.02 -0.16 0.07 -0.04 2.12 2.01 3dklB1 VAL 198 HG13 0.09 0.06 -0.25 -0.04 0.97 0.83 3dklB1 VAL 198 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 3dklB1 SER 199 H -0.02 0.11 0.13 -0.55 8.46 8.14 3dklB1 SER 199 HA 0.01 0.18 0.23 -0.75 4.49 4.16 3dklB1 SER 199 HB2 -0.01 0.02 0.10 -0.04 3.95 4.03 3dklB1 SER 199 HB3 0.00 0.06 0.06 -0.04 3.93 4.00 3dklB1 SER 200 H 0.01 0.13 -0.09 -0.55 8.46 7.97 3dklB1 SER 200 HA 0.03 0.21 0.46 -0.75 4.49 4.44 3dklB1 SER 200 HB2 0.02 -0.02 0.17 -0.04 3.95 4.07 3dklB1 SER 200 HB3 0.00 0.27 -0.17 -0.04 3.93 4.00 3dklB1 GLN 201 H 0.06 0.25 0.13 -0.55 8.47 8.36 3dklB1 GLN 201 HA 0.19 0.10 0.53 -0.75 4.36 4.42 3dklB1 GLN 201 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 3dklB1 GLN 201 HB3 0.10 0.05 0.01 -0.04 2.02 2.14 3dklB1 GLN 201 HG2 0.06 0.00 0.08 -0.04 2.40 2.50 3dklB1 GLN 201 HG3 0.06 0.08 0.04 -0.04 2.39 2.53 3dklB1 GLN 201 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.79 3dklB1 GLN 201 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 3dklB1 GLU 202 H 0.04 0.14 -0.06 -0.55 8.60 8.17 3dklB1 GLU 202 HA 0.03 0.11 0.31 -0.75 4.29 3.99 3dklB1 GLU 202 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 3dklB1 GLU 202 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 3dklB1 GLU 202 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.18 3dklB1 GLU 202 HG3 0.12 0.03 0.01 -0.04 2.34 2.46 3dklB1 THR 203 H -0.02 0.05 -0.25 -0.55 8.28 7.51 3dklB1 THR 203 HA -0.09 0.08 0.44 -0.75 4.39 4.07 3dklB1 THR 203 HB -0.06 -0.06 0.09 -0.04 4.32 4.24 3dklB1 THR 203 HG23 -0.30 0.01 -0.05 -0.04 1.22 0.84 3dklB1 ALA 204 H 0.02 0.45 -0.28 -0.55 8.40 8.04 3dklB1 ALA 204 HA -0.02 -0.01 0.28 -0.75 4.34 3.83 3dklB1 ALA 204 HB3 -0.13 0.04 0.08 -0.04 1.41 1.35 3dklB1 GLY 205 H -0.07 0.49 -0.12 -0.55 8.43 8.18 3dklB1 GLY 205 HA2 -0.14 -0.10 -0.07 -0.51 4.01 3.19 3dklB1 GLY 205 HA3 -0.09 0.10 0.18 -0.51 4.01 3.69 3dklB1 ILE 206 H -0.11 0.54 -0.10 -0.55 8.25 8.03 3dklB1 ILE 206 HA -0.25 0.02 0.31 -0.75 4.18 3.51 3dklB1 ILE 206 HB 0.03 0.04 0.12 -0.04 1.89 2.03 3dklB1 ILE 206 HG12 -0.90 -0.02 -0.01 -0.04 1.49 0.52 3dklB1 ILE 206 HG13 -0.34 0.07 0.04 -0.04 1.21 0.94 3dklB1 ILE 206 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3dklB1 ILE 206 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 3dklB1 GLY 207 H 0.10 0.71 -0.03 -0.55 8.43 8.67 3dklB1 GLY 207 HA2 -0.26 0.05 0.40 -0.51 4.01 3.69 3dklB1 GLY 207 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 3dklB1 ALA 208 H -0.05 0.59 -0.06 -0.55 8.40 8.33 3dklB1 ALA 208 HA -0.01 -0.03 0.44 -0.75 4.34 4.00 3dklB1 ALA 208 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.35 3dklB1 SER 209 H -0.06 0.56 -0.27 -0.55 8.46 8.14 3dklB1 SER 209 HA -0.13 0.04 0.43 -0.75 4.49 4.07 3dklB1 SER 209 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.80 3dklB1 SER 209 HB3 -0.07 0.08 0.14 -0.04 3.93 4.03 3dklB1 ALA 210 H 0.01 0.36 -0.23 -0.55 8.40 8.00 3dklB1 ALA 210 HA -0.32 0.02 0.28 -0.75 4.34 3.57 3dklB1 ALA 210 HB3 -0.02 0.01 0.16 -0.04 1.41 1.51 3dklB1 HIS 211 H 0.05 0.44 -0.18 -0.55 8.41 8.18 3dklB1 HIS 211 HA -0.00 0.04 0.34 -0.75 4.63 4.25 3dklB1 HIS 211 HB2 -0.04 -0.04 0.05 -0.04 3.26 3.19 3dklB1 HIS 211 HB3 -0.05 0.09 0.13 -0.04 3.20 3.33 3dklB1 HIS 211 HD2 -0.08 -0.04 -0.02 -0.04 6.97 6.78 3dklB1 HIS 211 HE1 -0.71 -0.00 -0.06 -0.04 7.75 6.94 3dklB1 LEU 212 H -0.00 0.36 -0.40 -0.55 8.37 7.78 3dklB1 LEU 212 HA -0.14 0.18 0.35 -0.75 4.35 4.00 3dklB1 LEU 212 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 3dklB1 LEU 212 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 3dklB1 LEU 212 HG -0.02 0.03 -0.06 -0.04 1.64 1.55 3dklB1 LEU 212 HD13 -0.13 -0.07 -0.25 -0.04 0.93 0.45 3dklB1 LEU 212 HD23 -0.07 0.03 -0.28 -0.04 0.89 0.53 3dklB1 VAL 213 H -0.14 0.32 -0.63 -0.55 8.24 7.24 3dklB1 VAL 213 HA -0.54 0.00 0.55 -0.75 4.13 3.38 3dklB1 VAL 213 HB -0.31 0.17 0.10 -0.04 2.12 2.03 3dklB1 VAL 213 HG13 -0.36 -0.02 -0.12 -0.04 0.97 0.43 3dklB1 VAL 213 HG23 -0.92 -0.02 -0.01 -0.04 0.95 -0.05 3dklB1 ASN 214 H -0.20 0.40 -0.12 -0.55 8.53 8.06 3dklB1 ASN 214 HA -0.32 0.18 0.69 -0.75 4.76 4.55 3dklB1 ASN 214 HB2 -0.06 0.02 -0.01 -0.04 2.88 2.79 3dklB1 ASN 214 HB3 -0.45 -0.07 -0.05 -0.04 2.79 2.18 3dklB1 ASN 214 HD21 -0.04 0.20 0.13 -0.04 7.03 7.28 3dklB1 ASN 214 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 3dklB1 PHE 215 H -0.23 0.29 0.17 -0.55 8.34 8.02 3dklB1 PHE 215 HA -0.24 0.15 0.96 -0.75 4.62 4.74 3dklB1 PHE 215 HB2 -0.83 -0.01 0.03 -0.04 3.15 2.31 3dklB1 PHE 215 HB3 -0.23 -0.10 0.22 -0.04 3.06 2.91 3dklB1 PHE 215 HD2 -0.21 0.01 -0.06 -0.04 7.28 6.98 3dklB1 PHE 215 HE2 0.01 0.14 -0.01 -0.04 7.38 7.48 3dklB1 PHE 215 HZ 0.01 -0.08 -0.14 -0.04 7.32 7.07 3dklB1 LYS 216 H -0.16 0.58 0.38 -0.55 8.42 8.67 3dklB1 LYS 216 HA -0.07 0.32 0.99 -0.75 4.32 4.81 3dklB1 LYS 216 HB2 -0.74 -0.01 -0.00 -0.04 1.87 1.08 3dklB1 LYS 216 HB3 -0.15 -0.08 0.02 -0.04 1.79 1.53 3dklB1 LYS 216 HG2 0.22 -0.02 0.02 -0.04 1.46 1.63 3dklB1 LYS 216 HG3 -0.03 0.20 -0.04 -0.04 1.46 1.54 3dklB1 LYS 216 HD2 -0.22 -0.05 -0.09 -0.04 1.69 1.29 3dklB1 LYS 216 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.55 3dklB1 LYS 216 HE2 -0.00 0.11 -0.06 -0.04 2.99 3.00 3dklB1 LYS 216 HE3 -0.06 -0.00 -0.08 -0.04 2.99 2.81 3dklB1 GLY 217 H -0.02 0.16 0.19 -0.55 8.43 8.21 3dklB1 GLY 217 HA2 0.13 0.32 0.87 -0.51 4.01 4.81 3dklB1 GLY 217 HA3 0.10 0.03 0.34 -0.51 4.01 3.96 3dklB1 THR 218 H -0.17 0.72 0.28 -0.55 8.28 8.56 3dklB1 THR 218 HA -0.29 -0.09 0.80 -0.75 4.39 4.05 3dklB1 THR 218 HB -0.02 0.17 -0.25 -0.04 4.32 4.17 3dklB1 THR 218 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.88 3dklB1 ASP 219 H 0.17 0.65 0.28 -0.55 8.40 8.96 3dklB1 ASP 219 HA 0.16 0.25 0.72 -0.75 4.63 5.00 3dklB1 ASP 219 HB2 0.25 0.11 0.18 -0.04 2.71 3.21 3dklB1 ASP 219 HB3 0.10 -0.10 0.13 -0.04 2.70 2.79 3dklB1 THR 220 H 0.03 0.14 -0.02 -0.55 8.28 7.88 3dklB1 THR 220 HA -0.04 0.11 0.72 -0.75 4.39 4.43 3dklB1 THR 220 HB -0.13 0.08 0.16 -0.04 4.32 4.40 3dklB1 THR 220 HG23 -0.65 -0.00 -0.10 -0.04 1.22 0.43 3dklB1 VAL 221 H 0.09 0.37 0.04 -0.55 8.24 8.19 3dklB1 VAL 221 HA -0.02 0.13 0.15 -0.75 4.13 3.63 3dklB1 VAL 221 HB 0.16 -0.05 0.07 -0.04 2.12 2.26 3dklB1 VAL 221 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3dklB1 VAL 221 HG23 0.08 0.07 -0.01 -0.04 0.95 1.05 3dklB1 ALA 222 H -0.32 0.07 -0.28 -0.55 8.40 7.32 3dklB1 ALA 222 HA -0.05 0.07 0.33 -0.75 4.34 3.94 3dklB1 ALA 222 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.11 3dklB1 GLY 223 H -0.18 0.44 -0.40 -0.55 8.43 7.74 3dklB1 GLY 223 HA2 -0.11 0.13 0.49 -0.51 4.01 4.01 3dklB1 GLY 223 HA3 -0.12 0.09 0.16 -0.51 4.01 3.63 3dklB1 LEU 224 H -0.09 0.51 -0.20 -0.55 8.37 8.05 3dklB1 LEU 224 HA -0.14 0.07 0.36 -0.75 4.35 3.90 3dklB1 LEU 224 HB2 -0.06 0.02 0.14 -0.04 1.64 1.71 3dklB1 LEU 224 HB3 -0.08 0.03 0.07 -0.04 1.64 1.61 3dklB1 LEU 224 HG -0.08 0.03 0.06 -0.04 1.64 1.61 3dklB1 LEU 224 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 3dklB1 LEU 224 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 3dklB1 ALA 225 H -0.04 0.21 -0.08 -0.55 8.40 7.94 3dklB1 ALA 225 HA -0.03 0.10 0.29 -0.75 4.34 3.94 3dklB1 ALA 225 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 3dklB1 LEU 226 H -0.01 0.27 -0.27 -0.55 8.37 7.81 3dklB1 LEU 226 HA 0.23 0.06 0.45 -0.75 4.35 4.33 3dklB1 LEU 226 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 3dklB1 LEU 226 HB3 -0.02 0.14 0.06 -0.04 1.64 1.77 3dklB1 LEU 226 HG 0.19 -0.00 -0.01 -0.04 1.64 1.77 3dklB1 LEU 226 HD13 -0.43 -0.01 -0.26 -0.04 0.93 0.19 3dklB1 LEU 226 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 3dklB1 ILE 227 H -0.07 0.48 -0.14 -0.55 8.25 7.98 3dklB1 ILE 227 HA 0.12 -0.02 0.42 -0.75 4.18 3.96 3dklB1 ILE 227 HB -0.27 0.15 0.16 -0.04 1.89 1.89 3dklB1 ILE 227 HG12 -0.82 -0.06 0.01 -0.04 1.49 0.58 3dklB1 ILE 227 HG13 -0.28 0.04 0.11 -0.04 1.21 1.04 3dklB1 ILE 227 HG23 -0.50 -0.02 -0.16 -0.04 0.93 0.21 3dklB1 ILE 227 HD13 -0.82 0.01 -0.03 -0.04 0.88 -0.01 3dklB1 LYS 228 H -0.05 0.50 -0.15 -0.55 8.42 8.17 3dklB1 LYS 228 HA -0.02 -0.03 0.39 -0.75 4.32 3.90 3dklB1 LYS 228 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 3dklB1 LYS 228 HB3 -0.04 0.01 0.17 -0.04 1.79 1.89 3dklB1 LYS 228 HG2 -0.05 -0.00 -0.12 -0.04 1.46 1.25 3dklB1 LYS 228 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 3dklB1 LYS 228 HD2 -0.03 0.11 0.04 -0.04 1.69 1.77 3dklB1 LYS 228 HD3 -0.03 -0.08 -0.00 -0.04 1.68 1.53 3dklB1 LYS 228 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3dklB1 LYS 228 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 3dklB1 LYS 229 H -0.06 0.51 -0.12 -0.55 8.42 8.20 3dklB1 LYS 229 HA -0.20 0.07 0.46 -0.75 4.32 3.90 3dklB1 LYS 229 HB2 -0.21 -0.06 0.09 -0.04 1.87 1.65 3dklB1 LYS 229 HB3 -0.25 0.08 0.18 -0.04 1.79 1.76 3dklB1 LYS 229 HG2 -1.76 0.01 -0.24 -0.04 1.46 -0.57 3dklB1 LYS 229 HG3 -0.53 -0.00 0.01 -0.04 1.46 0.90 3dklB1 LYS 229 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 3dklB1 LYS 229 HD3 -0.37 -0.04 -0.04 -0.04 1.68 1.19 3dklB1 LYS 229 HE2 -0.32 0.03 -0.03 -0.04 2.99 2.64 3dklB1 LYS 229 HE3 -0.19 -0.01 -0.01 -0.04 2.99 2.74 3dklB1 TYR 230 H 0.04 0.45 -0.09 -0.55 8.29 8.14 3dklB1 TYR 230 HA -0.15 0.20 0.66 -0.75 4.56 4.51 3dklB1 TYR 230 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 3dklB1 TYR 230 HB3 -0.38 -0.12 -0.04 -0.04 2.98 2.41 3dklB1 TYR 230 HD2 -0.04 0.08 0.06 -0.04 7.15 7.21 3dklB1 TYR 230 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.62 3dklB1 TYR 231 H 0.13 0.43 0.03 -0.55 8.29 8.33 3dklB1 TYR 231 HA 0.15 0.22 0.99 -0.75 4.56 5.16 3dklB1 TYR 231 HB2 0.13 0.03 0.16 -0.04 3.06 3.35 3dklB1 TYR 231 HB3 0.35 -0.12 -0.00 -0.04 2.98 3.16 3dklB1 TYR 231 HD2 0.22 0.12 -0.07 -0.04 7.15 7.38 3dklB1 TYR 231 HE2 0.09 -0.06 -0.04 -0.04 6.85 6.80 3dklB1 GLY 232 H 0.15 0.58 0.17 -0.55 8.43 8.79 3dklB1 GLY 232 HA2 0.06 0.09 0.42 -0.51 4.01 4.07 3dklB1 GLY 232 HA3 0.09 0.15 0.52 -0.51 4.01 4.26 3dklB1 THR 233 H 0.05 0.33 0.13 -0.55 8.28 8.24 3dklB1 THR 233 HA 0.12 -0.00 0.77 -0.75 4.39 4.52 3dklB1 THR 233 HB 0.08 -0.12 -0.06 -0.04 4.32 4.19 3dklB1 THR 233 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.15 3dklB1 LYS 234 H 0.07 0.06 0.09 -0.55 8.42 8.08 3dklB1 LYS 234 HA 0.04 0.08 0.54 -0.75 4.32 4.22 3dklB1 LYS 234 HB2 0.05 -0.06 0.16 -0.04 1.87 1.98 3dklB1 LYS 234 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 3dklB1 LYS 234 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 3dklB1 LYS 234 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 3dklB1 LYS 234 HD2 0.03 0.04 0.08 -0.04 1.69 1.79 3dklB1 LYS 234 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 3dklB1 LYS 234 HE2 0.03 0.01 -0.16 -0.04 2.99 2.83 3dklB1 LYS 234 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 3dklB1 ASP 235 H 0.06 -0.02 -0.10 -0.55 8.40 7.80 3dklB1 ASP 235 HA 0.06 0.10 0.44 -0.75 4.63 4.48 3dklB1 ASP 235 HB2 0.08 0.05 -0.06 -0.04 2.71 2.75 3dklB1 ASP 235 HB3 0.13 0.02 0.08 -0.04 2.70 2.88 3dklB1 PRO 236 HA 0.02 0.10 0.50 -0.51 4.44 4.55 3dklB1 PRO 236 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 3dklB1 PRO 236 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3dklB1 PRO 236 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 3dklB1 PRO 236 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 3dklB1 PRO 236 HD2 0.10 0.08 0.19 -0.04 3.68 4.01 3dklB1 PRO 236 HD3 0.06 0.13 0.20 -0.04 3.65 4.00 3dklB1 VAL 237 H 0.02 0.16 -0.12 -0.55 8.24 7.74 3dklB1 VAL 237 HA -0.08 0.22 0.78 -0.75 4.13 4.29 3dklB1 VAL 237 HB -0.23 -0.07 0.09 -0.04 2.12 1.87 3dklB1 VAL 237 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3dklB1 VAL 237 HG23 -0.29 -0.00 -0.06 -0.04 0.95 0.56 3dklB1 PRO 238 HA -0.04 0.14 0.66 -0.51 4.44 4.69 3dklB1 PRO 238 HB2 -0.15 0.10 -0.03 -0.04 2.28 2.17 3dklB1 PRO 238 HB3 -0.13 -0.02 0.01 -0.04 2.02 1.85 3dklB1 PRO 238 HG2 -0.21 -0.00 -0.03 -0.04 2.03 1.74 3dklB1 PRO 238 HG3 -0.26 -0.00 0.04 -0.04 2.03 1.76 3dklB1 PRO 238 HD2 -0.16 0.03 0.22 -0.04 3.68 3.73 3dklB1 PRO 238 HD3 -0.12 0.18 0.15 -0.04 3.65 3.82 3dklB1 GLY 239 H -0.33 0.08 -0.08 -0.55 8.43 7.55 3dklB1 GLY 239 HA2 -0.20 0.39 0.96 -0.51 4.01 4.65 3dklB1 GLY 239 HA3 -0.17 -0.08 0.16 -0.51 4.01 3.41 3dklB1 TYR 240 H 0.11 0.68 0.42 -0.55 8.29 8.95 3dklB1 TYR 240 HA 0.08 0.10 0.90 -0.75 4.56 4.88 3dklB1 TYR 240 HB2 0.29 0.01 -0.00 -0.04 3.06 3.32 3dklB1 TYR 240 HB3 0.11 0.07 0.04 -0.04 2.98 3.16 3dklB1 TYR 240 HD2 0.14 0.05 -0.04 -0.04 7.15 7.26 3dklB1 TYR 240 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.77 3dklB1 SER 241 H 0.20 0.22 0.22 -0.55 8.46 8.55 3dklB1 SER 241 HA 0.32 0.11 0.64 -0.75 4.49 4.80 3dklB1 SER 241 HB2 0.17 0.17 -0.02 -0.04 3.95 4.23 3dklB1 SER 241 HB3 0.10 -0.03 -0.01 -0.04 3.93 3.94 3dklB1 VAL 242 H 0.05 0.17 0.13 -0.55 8.24 8.04 3dklB1 VAL 242 HA -0.03 0.18 0.71 -0.75 4.13 4.24 3dklB1 VAL 242 HB -0.08 0.31 0.05 -0.04 2.12 2.35 3dklB1 VAL 242 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 3dklB1 VAL 242 HG23 -0.09 -0.00 -0.22 -0.04 0.95 0.60 3dklB1 PRO 243 HA -0.30 -0.01 0.58 -0.51 4.44 4.20 3dklB1 PRO 243 HB2 -0.84 0.09 0.03 -0.04 2.28 1.51 3dklB1 PRO 243 HB3 -1.48 -0.03 0.07 -0.04 2.02 0.54 3dklB1 PRO 243 HG2 -0.31 0.09 0.07 -0.04 2.03 1.84 3dklB1 PRO 243 HG3 -0.30 -0.03 0.06 -0.04 2.03 1.71 3dklB1 PRO 243 HD2 -0.15 0.49 0.25 -0.04 3.68 4.22 3dklB1 PRO 243 HD3 -0.09 0.07 0.20 -0.04 3.65 3.79 3dklB1 ALA 244 H -0.23 0.27 0.25 -0.55 8.40 8.14 3dklB1 ALA 244 HA -0.15 0.37 0.87 -0.75 4.34 4.67 3dklB1 ALA 244 HB3 -0.15 -0.00 -0.11 -0.04 1.41 1.10 3dklB1 ALA 245 H -0.08 0.47 0.28 -0.55 8.40 8.53 3dklB1 ALA 245 HA 0.00 0.09 0.68 -0.75 4.34 4.35 3dklB1 ALA 245 HB3 0.03 -0.04 0.13 -0.04 1.41 1.49 3dklB1 GLU 246 H -0.00 0.13 0.22 -0.55 8.60 8.40 3dklB1 GLU 246 HA -0.15 0.24 0.60 -0.75 4.29 4.23 3dklB1 GLU 246 HB2 -0.02 -0.07 0.19 -0.04 2.09 2.15 3dklB1 GLU 246 HB3 -0.06 0.18 0.05 -0.04 1.99 2.12 3dklB1 GLU 246 HG2 0.01 0.10 0.04 -0.04 2.34 2.45 3dklB1 GLU 246 HG3 0.03 -0.33 -0.11 -0.04 2.34 1.89 3dklB1 HIS 247 H -0.01 0.22 0.13 -0.55 8.41 8.20 3dklB1 HIS 247 HA 0.02 0.09 0.50 -0.75 4.63 4.49 3dklB1 HIS 247 HB2 -0.01 0.04 0.14 -0.04 3.26 3.39 3dklB1 HIS 247 HB3 -0.02 0.05 0.06 -0.04 3.20 3.25 3dklB1 HIS 247 HD2 -0.09 -0.05 -0.05 -0.04 6.97 6.74 3dklB1 HIS 247 HE1 -0.01 0.07 -0.06 -0.04 7.75 7.71 3dklB1 SER 248 H 0.08 0.12 -0.11 -0.55 8.46 8.01 3dklB1 SER 248 HA 0.09 0.08 0.39 -0.75 4.49 4.28 3dklB1 SER 248 HB2 0.04 0.08 0.06 -0.04 3.95 4.09 3dklB1 SER 248 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 3dklB1 THR 249 H 0.09 0.10 -0.36 -0.55 8.28 7.57 3dklB1 THR 249 HA 0.18 0.18 0.57 -0.75 4.39 4.56 3dklB1 THR 249 HB 0.25 0.10 0.09 -0.04 4.32 4.72 3dklB1 THR 249 HG23 0.10 0.00 0.00 -0.04 1.22 1.28 3dklB1 ILE 250 H 0.14 0.21 -0.12 -0.55 8.25 7.93 3dklB1 ILE 250 HA 0.19 0.19 0.84 -0.75 4.18 4.65 3dklB1 ILE 250 HB 0.11 -0.05 0.15 -0.04 1.89 2.05 3dklB1 ILE 250 HG12 0.07 0.05 0.01 -0.04 1.49 1.58 3dklB1 ILE 250 HG13 0.20 0.16 0.01 -0.04 1.21 1.53 3dklB1 ILE 250 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 3dklB1 ILE 250 HD13 0.23 0.01 -0.12 -0.04 0.88 0.95 3dklB1 THR 251 H 0.16 0.70 0.15 -0.55 8.28 8.75 3dklB1 THR 251 HA 0.26 0.02 0.15 -0.75 4.39 4.07 3dklB1 THR 251 HB 0.16 -0.02 0.01 -0.04 4.32 4.42 3dklB1 THR 251 HG23 0.02 0.00 0.04 -0.04 1.22 1.25 3dklB1 ALA 252 H 0.19 0.34 -0.38 -0.55 8.40 8.00 3dklB1 ALA 252 HA 0.05 0.00 0.37 -0.75 4.34 4.00 3dklB1 ALA 252 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3dklB1 TRP 253 H 0.50 0.36 -0.51 -0.55 7.97 7.77 3dklB1 TRP 253 HA -0.03 0.06 0.47 -0.75 4.62 4.37 3dklB1 TRP 253 HB2 0.04 0.13 -0.05 -0.04 3.23 3.31 3dklB1 TRP 253 HB3 0.02 -0.06 0.06 -0.04 3.23 3.21 3dklB1 TRP 253 HD1 0.04 0.03 -0.10 -0.04 7.22 7.15 3dklB1 TRP 253 HE1 0.03 0.10 0.11 -0.04 10.20 10.40 3dklB1 TRP 253 HE3 -0.08 -0.03 -0.01 -0.04 7.59 7.43 3dklB1 TRP 253 HZ2 -0.42 0.01 -0.00 -0.04 7.44 6.98 3dklB1 TRP 253 HZ3 -0.10 -0.02 -0.06 -0.04 7.13 6.91 3dklB1 TRP 253 HH2 -0.59 0.00 -0.03 -0.04 7.19 6.53 3dklB1 GLY 254 H 0.22 0.48 -0.40 -0.55 8.43 8.18 3dklB1 GLY 254 HA2 0.11 0.04 0.33 -0.51 4.01 3.98 3dklB1 GLY 254 HA3 0.18 0.13 0.63 -0.51 4.01 4.45 3dklB1 LYS 255 H -0.01 0.19 0.12 -0.55 8.42 8.16 3dklB1 LYS 255 HA -0.35 0.06 0.19 -0.75 4.32 3.47 3dklB1 LYS 255 HB2 -0.33 0.04 0.11 -0.04 1.87 1.64 3dklB1 LYS 255 HB3 -0.24 0.02 0.11 -0.04 1.79 1.63 3dklB1 LYS 255 HG2 -0.55 0.02 -0.19 -0.04 1.46 0.69 3dklB1 LYS 255 HG3 -1.89 -0.05 0.03 -0.04 1.46 -0.49 3dklB1 LYS 255 HD2 -0.37 0.02 -0.00 -0.04 1.69 1.29 3dklB1 LYS 255 HD3 -0.24 0.02 -0.02 -0.04 1.68 1.40 3dklB1 LYS 255 HE2 -0.22 0.02 -0.06 -0.04 2.99 2.70 3dklB1 LYS 255 HE3 -0.40 -0.06 -0.05 -0.04 2.99 2.44 3dklB1 ASP 256 H -0.13 0.10 -0.25 -0.55 8.40 7.57 3dklB1 ASP 256 HA -0.27 0.10 0.47 -0.75 4.63 4.18 3dklB1 ASP 256 HB2 -0.33 0.03 0.02 -0.04 2.71 2.38 3dklB1 ASP 256 HB3 -0.42 0.04 0.09 -0.04 2.70 2.37 3dklB1 HIS 257 H -0.01 0.61 -0.58 -0.55 8.41 7.89 3dklB1 HIS 257 HA -0.07 0.16 0.99 -0.75 4.63 4.96 3dklB1 HIS 257 HB2 0.17 0.28 -0.07 -0.04 3.26 3.61 3dklB1 HIS 257 HB3 0.13 -0.12 0.17 -0.04 3.20 3.33 3dklB1 HIS 257 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 3dklB1 HIS 257 HE1 0.01 0.00 -0.04 -0.04 7.75 7.69 3dklB1 GLU 258 H -0.15 0.31 -0.23 -0.55 8.60 7.99 3dklB1 GLU 258 HA -0.27 0.12 0.45 -0.75 4.29 3.84 3dklB1 GLU 258 HB2 -0.00 0.10 0.06 -0.04 2.09 2.21 3dklB1 GLU 258 HB3 -0.33 0.00 0.02 -0.04 1.99 1.65 3dklB1 GLU 258 HG2 -1.47 0.02 -0.06 -0.04 2.34 0.79 3dklB1 GLU 258 HG3 -0.28 -0.01 -0.00 -0.04 2.34 2.00 3dklB1 LYS 259 H -0.31 0.15 -0.19 -0.55 8.42 7.52 3dklB1 LYS 259 HA -0.49 0.08 0.46 -0.75 4.32 3.62 3dklB1 LYS 259 HB2 -0.22 -0.01 0.05 -0.04 1.87 1.66 3dklB1 LYS 259 HB3 -0.15 0.02 0.03 -0.04 1.79 1.64 3dklB1 LYS 259 HG2 -0.10 0.02 -0.28 -0.04 1.46 1.06 3dklB1 LYS 259 HG3 -0.14 0.01 -0.03 -0.04 1.46 1.26 3dklB1 LYS 259 HD2 -0.02 0.08 -0.06 -0.04 1.69 1.64 3dklB1 LYS 259 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 3dklB1 LYS 259 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3dklB1 LYS 259 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.83 3dklB1 ASP 260 H -0.16 0.11 -0.21 -0.55 8.40 7.59 3dklB1 ASP 260 HA -0.16 0.06 0.43 -0.75 4.63 4.20 3dklB1 ASP 260 HB2 -0.00 0.15 0.13 -0.04 2.71 2.94 3dklB1 ASP 260 HB3 -0.03 0.02 0.04 -0.04 2.70 2.68 3dklB1 ALA 261 H -0.68 0.46 -0.16 -0.55 8.40 7.47 3dklB1 ALA 261 HA -2.42 0.04 0.45 -0.75 4.34 1.66 3dklB1 ALA 261 HB3 -0.76 0.04 0.16 -0.04 1.41 0.81 3dklB1 PHE 262 H -0.33 0.47 -0.14 -0.55 8.34 7.79 3dklB1 PHE 262 HA -0.06 -0.02 0.33 -0.75 4.62 4.11 3dklB1 PHE 262 HB2 -0.49 0.09 0.17 -0.04 3.15 2.88 3dklB1 PHE 262 HB3 -0.79 0.02 -0.08 -0.04 3.06 2.16 3dklB1 PHE 262 HD2 -0.87 -0.04 -0.08 -0.04 7.28 6.25 3dklB1 PHE 262 HE2 -0.40 -0.03 -0.02 -0.04 7.38 6.88 3dklB1 PHE 262 HZ -0.08 -0.12 0.00 -0.04 7.32 7.08 3dklB1 GLU 263 H -0.09 0.61 -0.09 -0.55 8.60 8.48 3dklB1 GLU 263 HA 0.07 0.05 0.39 -0.75 4.29 4.05 3dklB1 GLU 263 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 3dklB1 GLU 263 HB3 -0.06 0.04 0.16 -0.04 1.99 2.09 3dklB1 GLU 263 HG2 0.04 -0.00 -0.22 -0.04 2.34 2.11 3dklB1 GLU 263 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 3dklB1 HIS 264 H -0.09 0.61 -0.08 -0.55 8.41 8.31 3dklB1 HIS 264 HA 0.02 0.00 0.44 -0.75 4.63 4.34 3dklB1 HIS 264 HB2 -0.07 0.00 0.13 -0.04 3.26 3.28 3dklB1 HIS 264 HB3 -0.23 0.12 0.18 -0.04 3.20 3.23 3dklB1 HIS 264 HD2 0.35 0.00 -0.15 -0.04 6.97 7.12 3dklB1 HIS 264 HE1 0.13 -0.02 -0.01 -0.04 7.75 7.80 3dklB1 ILE 265 H 0.10 0.59 -0.10 -0.55 8.25 8.29 3dklB1 ILE 265 HA 0.16 0.01 0.44 -0.75 4.18 4.04 3dklB1 ILE 265 HB 0.19 0.06 0.09 -0.04 1.89 2.19 3dklB1 ILE 265 HG12 0.32 -0.07 -0.01 -0.04 1.49 1.69 3dklB1 ILE 265 HG13 0.29 0.04 0.05 -0.04 1.21 1.55 3dklB1 ILE 265 HG23 0.24 -0.02 -0.19 -0.04 0.93 0.93 3dklB1 ILE 265 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 3dklB1 VAL 266 H 0.15 0.60 -0.05 -0.55 8.24 8.39 3dklB1 VAL 266 HA 0.11 0.09 0.30 -0.75 4.13 3.88 3dklB1 VAL 266 HB 0.04 0.10 0.01 -0.04 2.12 2.23 3dklB1 VAL 266 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.01 3dklB1 VAL 266 HG23 0.15 0.04 -0.04 -0.04 0.95 1.06 3dklB1 THR 267 H 0.01 0.32 -0.45 -0.55 8.28 7.61 3dklB1 THR 267 HA -0.02 0.08 0.49 -0.75 4.39 4.18 3dklB1 THR 267 HB -0.06 0.02 0.13 -0.04 4.32 4.37 3dklB1 THR 267 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.09 3dklB1 GLN 268 H -0.20 0.63 -0.01 -0.55 8.47 8.34 3dklB1 GLN 268 HA -0.32 -0.02 0.56 -0.75 4.36 3.83 3dklB1 GLN 268 HB2 -0.50 0.09 0.12 -0.04 2.15 1.81 3dklB1 GLN 268 HB3 -0.82 -0.10 0.04 -0.04 2.02 1.10 3dklB1 GLN 268 HG2 -0.68 0.22 0.11 -0.04 2.40 2.02 3dklB1 GLN 268 HG3 -0.40 -0.11 -0.01 -0.04 2.39 1.83 3dklB1 GLN 268 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 3dklB1 GLN 268 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 3dklB1 PHE 269 H -0.00 0.46 -0.42 -0.55 8.34 7.82 3dklB1 PHE 269 HA -0.02 0.05 0.83 -0.75 4.62 4.73 3dklB1 PHE 269 HB2 -0.02 0.07 0.07 -0.04 3.15 3.22 3dklB1 PHE 269 HB3 -0.02 0.02 0.06 -0.04 3.06 3.08 3dklB1 PHE 269 HD2 0.00 0.09 -0.03 -0.04 7.28 7.31 3dklB1 PHE 269 HE2 0.03 -0.05 -0.04 -0.04 7.38 7.28 3dklB1 PHE 269 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.21 3dklB1 SER 270 H -0.02 0.20 -0.29 -0.55 8.46 7.80 3dklB1 SER 270 HA 0.01 0.29 0.36 -0.75 4.49 4.40 3dklB1 SER 270 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 3dklB1 SER 270 HB3 -0.02 0.09 0.16 -0.04 3.93 4.12 3dklB1 SER 271 H 0.04 -0.04 -0.30 -0.55 8.46 7.62 3dklB1 SER 271 HA 0.01 0.23 0.89 -0.75 4.49 4.86 3dklB1 SER 271 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 3dklB1 SER 271 HB3 0.00 -0.00 -0.14 -0.04 3.93 3.75 3dklB1 VAL 272 H 0.07 0.18 -0.15 -0.55 8.24 7.79 3dklB1 VAL 272 HA 0.00 0.19 0.70 -0.75 4.13 4.26 3dklB1 VAL 272 HB 0.01 0.07 0.15 -0.04 2.12 2.32 3dklB1 VAL 272 HG13 0.05 -0.04 -0.07 -0.04 0.97 0.86 3dklB1 VAL 272 HG23 0.14 -0.01 -0.06 -0.04 0.95 0.97 3dklB1 PRO 273 HA -0.06 0.31 0.35 -0.51 4.44 4.52 3dklB1 PRO 273 HB2 -0.08 -0.13 -0.05 -0.04 2.28 1.98 3dklB1 PRO 273 HB3 -0.09 0.03 -0.06 -0.04 2.02 1.87 3dklB1 PRO 273 HG2 -0.08 -0.08 0.04 -0.04 2.03 1.87 3dklB1 PRO 273 HG3 -0.07 0.18 0.02 -0.04 2.03 2.11 3dklB1 PRO 273 HD2 -0.04 -0.03 0.24 -0.04 3.68 3.81 3dklB1 PRO 273 HD3 -0.04 0.32 0.28 -0.04 3.65 4.17 3dklB1 VAL 274 H -0.10 0.61 0.23 -0.55 8.24 8.42 3dklB1 VAL 274 HA -0.15 0.25 0.75 -0.75 4.13 4.23 3dklB1 VAL 274 HB 0.02 0.17 -0.13 -0.04 2.12 2.14 3dklB1 VAL 274 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.86 3dklB1 VAL 274 HG23 -0.06 -0.05 -0.27 -0.04 0.95 0.54 3dklB1 SER 275 H -0.15 0.62 0.23 -0.55 8.46 8.61 3dklB1 SER 275 HA -0.17 0.39 0.89 -0.75 4.49 4.85 3dklB1 SER 275 HB2 -0.12 0.04 -0.03 -0.04 3.95 3.80 3dklB1 SER 275 HB3 -0.13 0.02 0.16 -0.04 3.93 3.94 3dklB1 VAL 276 H -0.19 0.72 0.25 -0.55 8.24 8.47 3dklB1 VAL 276 HA -0.06 0.00 1.02 -0.75 4.13 4.34 3dklB1 VAL 276 HB -0.07 -0.02 0.04 -0.04 2.12 2.03 3dklB1 VAL 276 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 3dklB1 VAL 276 HG23 -0.04 0.06 -0.30 -0.04 0.95 0.64 3dklB1 VAL 277 H -0.07 0.11 0.01 -0.55 8.24 7.74 3dklB1 VAL 277 HA -0.06 0.27 0.53 -0.75 4.13 4.12 3dklB1 VAL 277 HB -0.18 0.14 -0.03 -0.04 2.12 2.01 3dklB1 VAL 277 HG13 -0.40 -0.06 -0.27 -0.04 0.97 0.20 3dklB1 VAL 277 HG23 -0.19 -0.04 -0.10 -0.04 0.95 0.58 3dklB1 SER 278 H 0.04 0.57 0.26 -0.55 8.46 8.78 3dklB1 SER 278 HA 0.32 0.23 0.75 -0.75 4.49 5.03 3dklB1 SER 278 HB2 0.15 -0.01 -0.03 -0.04 3.95 4.03 3dklB1 SER 278 HB3 0.33 -0.06 0.08 -0.04 3.93 4.24 3dklB1 ASP 279 H 0.11 0.18 -0.10 -0.55 8.40 8.04 3dklB1 ASP 279 HA -0.00 0.12 0.63 -0.75 4.63 4.62 3dklB1 ASP 279 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 3dklB1 ASP 279 HB3 0.00 -0.06 0.06 -0.04 2.70 2.66 3dklB1 SER 280 H 0.03 0.19 -0.33 -0.55 8.46 7.79 3dklB1 SER 280 HA -0.17 0.06 0.26 -0.75 4.49 3.88 3dklB1 SER 280 HB2 -0.68 0.02 -0.03 -0.04 3.95 3.22 3dklB1 SER 280 HB3 -0.71 0.04 0.01 -0.04 3.93 3.23 3dklB1 TYR 281 H -0.11 -0.15 -0.34 -0.55 8.29 7.14 3dklB1 TYR 281 HA -0.01 0.23 0.87 -0.75 4.56 4.90 3dklB1 TYR 281 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.94 3dklB1 TYR 281 HB3 -0.02 0.04 -0.01 -0.04 2.98 2.95 3dklB1 TYR 281 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.05 3dklB1 TYR 281 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 3dklB1 ASP 282 H 0.08 0.02 -0.09 -0.55 8.40 7.87 3dklB1 ASP 282 HA 0.00 0.14 0.66 -0.75 4.63 4.67 3dklB1 ASP 282 HB2 0.08 0.24 -0.24 -0.04 2.71 2.75 3dklB1 ASP 282 HB3 0.07 -0.01 0.06 -0.04 2.70 2.77 3dklB1 ILE 283 H -0.17 0.24 0.09 -0.55 8.25 7.86 3dklB1 ILE 283 HA -0.03 0.35 0.42 -0.75 4.18 4.17 3dklB1 ILE 283 HB -0.15 -0.08 0.05 -0.04 1.89 1.66 3dklB1 ILE 283 HG12 -0.16 0.01 -0.03 -0.04 1.49 1.27 3dklB1 ILE 283 HG13 -0.19 0.07 -0.23 -0.04 1.21 0.81 3dklB1 ILE 283 HG23 -0.92 0.03 0.03 -0.04 0.93 0.03 3dklB1 ILE 283 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 3dklB1 TYR 284 H -0.32 0.07 -0.17 -0.55 8.29 7.32 3dklB1 TYR 284 HA 0.07 0.16 0.37 -0.75 4.56 4.41 3dklB1 TYR 284 HB2 0.05 -0.03 0.05 -0.04 3.06 3.09 3dklB1 TYR 284 HB3 0.05 0.12 0.01 -0.04 2.98 3.11 3dklB1 TYR 284 HD2 0.04 0.05 -0.04 -0.04 7.15 7.15 3dklB1 TYR 284 HE2 0.02 0.05 -0.01 -0.04 6.85 6.86 3dklB1 ASN 285 H 0.13 0.05 -0.12 -0.55 8.53 8.05 3dklB1 ASN 285 HA 0.10 0.11 0.57 -0.75 4.76 4.78 3dklB1 ASN 285 HB2 0.07 0.02 0.09 -0.04 2.88 3.02 3dklB1 ASN 285 HB3 0.05 0.07 0.08 -0.04 2.79 2.96 3dklB1 ASN 285 HD21 -0.04 0.02 -0.10 -0.04 7.03 6.87 3dklB1 ASN 285 HD22 -0.01 0.01 -0.19 -0.04 7.74 7.52 3dklB1 ALA 286 H 0.07 0.47 -0.19 -0.55 8.40 8.20 3dklB1 ALA 286 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 3dklB1 ALA 286 HB3 0.18 0.02 0.13 -0.04 1.41 1.70 3dklB1 CYS 287 H 0.18 0.49 -0.08 -0.55 8.50 8.54 3dklB1 CYS 287 HA 0.49 0.06 0.50 -0.75 4.58 4.88 3dklB1 CYS 287 HB2 0.20 0.02 0.13 -0.04 2.97 3.28 3dklB1 CYS 287 HB3 0.20 0.08 -0.03 -0.04 2.97 3.18 3dklB1 GLU 288 H 0.17 0.43 -0.09 -0.55 8.60 8.56 3dklB1 GLU 288 HA 0.16 0.20 0.39 -0.75 4.29 4.28 3dklB1 GLU 288 HB2 0.13 0.01 0.10 -0.04 2.09 2.29 3dklB1 GLU 288 HB3 0.10 -0.09 0.12 -0.04 1.99 2.08 3dklB1 GLU 288 HG2 0.07 -0.01 -0.14 -0.04 2.34 2.21 3dklB1 GLU 288 HG3 0.09 0.11 0.02 -0.04 2.34 2.51 3dklB1 LYS 289 H 0.09 0.45 0.05 -0.55 8.42 8.45 3dklB1 LYS 289 HA 0.05 0.20 0.61 -0.75 4.32 4.43 3dklB1 LYS 289 HB2 0.04 -0.01 0.19 -0.04 1.87 2.06 3dklB1 LYS 289 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 3dklB1 LYS 289 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 3dklB1 LYS 289 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 3dklB1 LYS 289 HD2 0.04 0.04 -0.13 -0.04 1.69 1.60 3dklB1 LYS 289 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 3dklB1 LYS 289 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3dklB1 LYS 289 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3dklB1 ILE 290 H 0.02 0.33 0.11 -0.55 8.25 8.16 3dklB1 ILE 290 HA -0.04 0.04 0.48 -0.75 4.18 3.90 3dklB1 ILE 290 HB -0.23 0.12 0.20 -0.04 1.89 1.95 3dklB1 ILE 290 HG12 -0.14 -0.00 -0.04 -0.04 1.49 1.26 3dklB1 ILE 290 HG13 -0.08 0.04 0.00 -0.04 1.21 1.13 3dklB1 ILE 290 HG23 -0.32 -0.00 -0.10 -0.04 0.93 0.46 3dklB1 ILE 290 HD13 -0.34 -0.02 -0.09 -0.04 0.88 0.39 3dklB1 TRP 291 H 0.10 0.78 0.16 -0.55 7.97 8.46 3dklB1 TRP 291 HA 0.13 0.03 0.44 -0.75 4.62 4.46 3dklB1 TRP 291 HB2 0.14 0.11 0.14 -0.04 3.23 3.58 3dklB1 TRP 291 HB3 0.14 0.06 -0.05 -0.04 3.23 3.34 3dklB1 TRP 291 HD1 0.00 -0.06 -0.20 -0.04 7.22 6.92 3dklB1 TRP 291 HE1 -0.41 -0.07 -0.09 -0.04 10.20 9.58 3dklB1 TRP 291 HE3 0.01 0.03 -0.10 -0.04 7.59 7.50 3dklB1 TRP 291 HZ2 -1.18 -0.05 -0.10 -0.04 7.44 6.07 3dklB1 TRP 291 HZ3 -0.06 0.08 -0.14 -0.04 7.13 6.97 3dklB1 TRP 291 HH2 -0.31 0.04 -0.05 -0.04 7.19 6.83 3dklB1 GLY 292 H 0.29 0.04 -0.61 -0.55 8.43 7.60 3dklB1 GLY 292 HA2 0.14 0.08 0.25 -0.51 4.01 3.97 3dklB1 GLY 292 HA3 0.16 0.16 0.29 -0.51 4.01 4.11 3dklB1 GLU 293 H 0.12 0.01 -0.64 -0.55 8.60 7.54 3dklB1 GLU 293 HA 0.02 0.21 0.91 -0.75 4.29 4.68 3dklB1 GLU 293 HB2 0.04 0.07 0.26 -0.04 2.09 2.42 3dklB1 GLU 293 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 3dklB1 GLU 293 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 3dklB1 GLU 293 HG3 0.03 0.17 -0.35 -0.04 2.34 2.15 3dklB1 ASP 294 H 0.05 0.58 0.30 -0.55 8.40 8.78 3dklB1 ASP 294 HA 0.07 0.03 0.37 -0.75 4.63 4.34 3dklB1 ASP 294 HB2 0.01 0.07 0.23 -0.04 2.71 2.97 3dklB1 ASP 294 HB3 0.03 -0.05 0.05 -0.04 2.70 2.68 3dklB1 LEU 295 H 0.13 0.53 -0.06 -0.55 8.37 8.42 3dklB1 LEU 295 HA -0.01 0.16 0.89 -0.75 4.35 4.63 3dklB1 LEU 295 HB2 0.23 0.08 -0.01 -0.04 1.64 1.90 3dklB1 LEU 295 HB3 0.14 -0.02 0.09 -0.04 1.64 1.81 3dklB1 LEU 295 HG -0.03 -0.04 -0.14 -0.04 1.64 1.39 3dklB1 LEU 295 HD13 -0.11 0.01 -0.11 -0.04 0.93 0.68 3dklB1 LEU 295 HD23 0.03 0.04 -0.12 -0.04 0.89 0.80 3dklB1 ARG 296 H 0.16 0.28 -0.42 -0.55 8.46 7.93 3dklB1 ARG 296 HA 0.27 0.17 0.32 -0.75 4.34 4.34 3dklB1 ARG 296 HB2 0.05 0.05 -0.28 -0.04 1.90 1.69 3dklB1 ARG 296 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.82 3dklB1 ARG 296 HG2 0.02 -0.14 -0.10 -0.04 1.67 1.41 3dklB1 ARG 296 HG3 -0.21 0.03 0.06 -0.04 1.67 1.50 3dklB1 ARG 296 HD2 -0.20 0.30 0.10 -0.04 3.22 3.37 3dklB1 ARG 296 HD3 -0.07 -0.13 0.02 -0.04 3.22 3.00 3dklB1 HIS 297 H 0.25 0.17 -0.31 -0.55 8.41 7.97 3dklB1 HIS 297 HA 0.01 0.08 0.43 -0.75 4.63 4.39 3dklB1 HIS 297 HB2 0.01 0.00 0.05 -0.04 3.26 3.29 3dklB1 HIS 297 HB3 0.02 0.01 0.06 -0.04 3.20 3.25 3dklB1 HIS 297 HD2 0.02 -0.01 -0.14 -0.04 6.97 6.80 3dklB1 HIS 297 HE1 0.03 0.25 0.18 -0.04 7.75 8.17 3dklB1 LEU 298 H -0.37 0.50 -0.30 -0.55 8.37 7.65 3dklB1 LEU 298 HA -0.10 0.12 0.64 -0.75 4.35 4.26 3dklB1 LEU 298 HB2 -0.09 0.13 0.04 -0.04 1.64 1.68 3dklB1 LEU 298 HB3 -0.05 0.02 0.06 -0.04 1.64 1.63 3dklB1 LEU 298 HG -0.83 -0.07 -0.03 -0.04 1.64 0.68 3dklB1 LEU 298 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3dklB1 LEU 298 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 3dklB1 ILE 299 H -0.02 0.25 -0.22 -0.55 8.25 7.72 3dklB1 ILE 299 HA -0.10 0.19 0.87 -0.75 4.18 4.39 3dklB1 ILE 299 HB 0.18 0.11 0.16 -0.04 1.89 2.30 3dklB1 ILE 299 HG12 -0.13 -0.00 -0.04 -0.04 1.49 1.28 3dklB1 ILE 299 HG13 0.14 0.03 -0.11 -0.04 1.21 1.22 3dklB1 ILE 299 HG23 -0.14 0.00 -0.12 -0.04 0.93 0.62 3dklB1 ILE 299 HD13 0.26 0.01 -0.06 -0.04 0.88 1.05 3dklB1 VAL 300 H -0.10 0.48 0.13 -0.55 8.24 8.20 3dklB1 VAL 300 HA -1.65 0.08 0.35 -0.75 4.13 2.16 3dklB1 VAL 300 HB -0.16 -0.03 0.14 -0.04 2.12 2.03 3dklB1 VAL 300 HG13 0.16 0.03 0.08 -0.04 0.97 1.20 3dklB1 VAL 300 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 3dklB1 SER 301 H -0.18 0.08 -0.77 -0.55 8.46 7.05 3dklB1 SER 301 HA -0.07 0.06 0.50 -0.75 4.49 4.22 3dklB1 SER 301 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.87 3dklB1 SER 301 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.86 3dklB1 ARG 302 H -0.20 0.40 -0.32 -0.55 8.46 7.79 3dklB1 ARG 302 HA -0.03 0.04 0.49 -0.75 4.34 4.09 3dklB1 ARG 302 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 3dklB1 ARG 302 HB3 -0.01 0.18 0.08 -0.04 1.80 2.00 3dklB1 ARG 302 HG2 -0.04 0.00 0.08 -0.04 1.67 1.67 3dklB1 ARG 302 HG3 -0.09 -0.04 0.11 -0.04 1.67 1.61 3dklB1 ARG 302 HD2 -0.06 -0.03 0.12 -0.04 3.22 3.20 3dklB1 ARG 302 HD3 -0.09 -0.12 0.18 -0.04 3.22 3.15 3dklB1 SER 303 H 0.00 0.20 0.13 -0.55 8.46 8.24 3dklB1 SER 303 HA 0.03 0.08 0.44 -0.75 4.49 4.28 3dklB1 SER 303 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 3dklB1 SER 303 HB3 0.00 0.13 0.08 -0.04 3.93 4.09 3dklB1 THR 304 H 0.03 0.12 0.09 -0.55 8.28 7.97 3dklB1 THR 304 HA -0.00 0.25 0.28 -0.75 4.39 4.17 3dklB1 THR 304 HB -0.00 -0.07 0.06 -0.04 4.32 4.27 3dklB1 THR 304 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 3dklB1 GLN 305 H -0.01 -0.00 -0.27 -0.55 8.47 7.64 3dklB1 GLN 305 HA -0.04 0.15 0.57 -0.75 4.36 4.28 3dklB1 GLN 305 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 3dklB1 GLN 305 HB3 -0.04 0.02 0.09 -0.04 2.02 2.06 3dklB1 GLN 305 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.32 3dklB1 GLN 305 HG3 -0.03 0.03 -0.10 -0.04 2.39 2.25 3dklB1 GLN 305 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 3dklB1 GLN 305 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 3dklB1 ALA 306 H -0.01 0.34 -0.79 -0.55 8.40 7.39 3dklB1 ALA 306 HA -0.03 0.11 0.45 -0.75 4.34 4.12 3dklB1 ALA 306 HB3 -0.01 0.02 -0.32 -0.04 1.41 1.06 3dklB1 PRO 307 HA -0.03 0.14 0.34 -0.51 4.44 4.38 3dklB1 PRO 307 HB2 -0.12 0.01 -0.40 -0.04 2.28 1.73 3dklB1 PRO 307 HB3 -0.08 0.23 -0.08 -0.04 2.02 2.05 3dklB1 PRO 307 HG2 -0.09 -0.13 -0.17 -0.04 2.03 1.59 3dklB1 PRO 307 HG3 -0.08 0.04 -0.13 -0.04 2.03 1.81 3dklB1 PRO 307 HD2 -0.06 0.08 -0.38 -0.04 3.68 3.27 3dklB1 PRO 307 HD3 -0.05 0.35 -0.26 -0.04 3.65 3.65 3dklB1 LEU 308 H -0.12 0.47 0.28 -0.55 8.37 8.45 3dklB1 LEU 308 HA -0.23 0.18 0.88 -0.75 4.35 4.43 3dklB1 LEU 308 HB2 -0.33 0.05 0.16 -0.04 1.64 1.48 3dklB1 LEU 308 HB3 -0.35 0.07 0.23 -0.04 1.64 1.54 3dklB1 LEU 308 HG -0.67 -0.09 -0.47 -0.04 1.64 0.36 3dklB1 LEU 308 HD13 -0.70 0.02 -0.07 -0.04 0.93 0.14 3dklB1 LEU 308 HD23 -1.50 -0.02 -0.06 -0.04 0.89 -0.74 3dklB1 ILE 309 H -0.25 0.82 0.18 -0.55 8.25 8.44 3dklB1 ILE 309 HA -0.23 0.21 0.61 -0.75 4.18 4.02 3dklB1 ILE 309 HB -0.16 -0.11 -0.08 -0.04 1.89 1.51 3dklB1 ILE 309 HG12 -0.14 0.05 -0.35 -0.04 1.49 1.00 3dklB1 ILE 309 HG13 -0.15 0.08 -0.65 -0.04 1.21 0.44 3dklB1 ILE 309 HG23 -0.14 -0.03 -0.40 -0.04 0.93 0.32 3dklB1 ILE 309 HD13 -0.11 -0.02 -0.31 -0.04 0.88 0.41 3dklB1 ILE 310 H -0.34 0.57 0.12 -0.55 8.25 8.05 3dklB1 ILE 310 HA -0.32 0.08 0.70 -0.75 4.18 3.88 3dklB1 ILE 310 HB -0.25 0.10 0.18 -0.04 1.89 1.88 3dklB1 ILE 310 HG12 -1.04 -0.03 -0.01 -0.04 1.49 0.37 3dklB1 ILE 310 HG13 -0.60 0.15 0.00 -0.04 1.21 0.72 3dklB1 ILE 310 HG23 -0.04 -0.04 -0.15 -0.04 0.93 0.66 3dklB1 ILE 310 HD13 -0.33 -0.01 -0.03 -0.04 0.88 0.47 3dklB1 ARG 311 H -0.10 0.50 0.10 -0.55 8.46 8.42 3dklB1 ARG 311 HA -0.08 0.47 1.04 -0.75 4.34 5.02 3dklB1 ARG 311 HB2 -0.07 0.05 -0.20 -0.04 1.90 1.64 3dklB1 ARG 311 HB3 -0.06 -0.23 -0.04 -0.04 1.80 1.42 3dklB1 ARG 311 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 3dklB1 ARG 311 HG3 0.03 0.12 -0.07 -0.04 1.67 1.70 3dklB1 ARG 311 HD2 0.02 0.06 -0.13 -0.04 3.22 3.13 3dklB1 ARG 311 HD3 -0.07 -0.07 -0.13 -0.04 3.22 2.91 3dklB1 PRO 312 HA -0.01 -0.05 0.75 -0.51 4.44 4.63 3dklB1 PRO 312 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 3dklB1 PRO 312 HB3 -0.04 0.02 0.07 -0.04 2.02 2.02 3dklB1 PRO 312 HG2 -0.05 -0.01 0.01 -0.04 2.03 1.93 3dklB1 PRO 312 HG3 -0.06 0.09 -0.04 -0.04 2.03 1.98 3dklB1 PRO 312 HD2 -0.09 0.48 0.26 -0.04 3.68 4.30 3dklB1 PRO 312 HD3 -0.08 0.17 -0.11 -0.04 3.65 3.59 3dklB1 ASP 313 H 0.02 0.05 0.13 -0.55 8.40 8.05 3dklB1 ASP 313 HA 0.06 0.08 0.58 -0.75 4.63 4.59 3dklB1 ASP 313 HB2 0.08 0.13 -0.40 -0.04 2.71 2.49 3dklB1 ASP 313 HB3 0.18 -0.06 -0.05 -0.04 2.70 2.73 3dklB1 SER 314 H 0.01 0.27 0.16 -0.55 8.46 8.35 3dklB1 SER 314 HA 0.02 0.12 0.49 -0.75 4.49 4.36 3dklB1 SER 314 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.96 3dklB1 SER 314 HB3 -0.01 0.15 -0.02 -0.04 3.93 4.01 3dklB1 GLY 315 H 0.02 0.12 0.11 -0.55 8.43 8.13 3dklB1 GLY 315 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 3dklB1 GLY 315 HA3 0.05 0.16 0.61 -0.51 4.01 4.32 3dklB1 ASN 316 H 0.05 0.13 0.11 -0.55 8.53 8.28 3dklB1 ASN 316 HA 0.03 0.16 0.51 -0.75 4.76 4.71 3dklB1 ASN 316 HB2 0.04 0.08 0.13 -0.04 2.88 3.09 3dklB1 ASN 316 HB3 0.05 -0.05 0.17 -0.04 2.79 2.91 3dklB1 ASN 316 HD21 0.02 0.03 0.02 -0.04 7.03 7.07 3dklB1 ASN 316 HD22 0.03 0.05 0.05 -0.04 7.74 7.82 3dklB1 PRO 317 HA 0.04 0.09 0.27 -0.51 4.44 4.33 3dklB1 PRO 317 HB2 0.04 -0.06 0.11 -0.04 2.28 2.32 3dklB1 PRO 317 HB3 0.05 0.13 0.03 -0.04 2.02 2.19 3dklB1 PRO 317 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 3dklB1 PRO 317 HG3 0.03 0.11 0.01 -0.04 2.03 2.14 3dklB1 PRO 317 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 3dklB1 PRO 317 HD3 0.03 0.22 0.30 -0.04 3.65 4.15 3dklB1 LEU 318 H 0.03 0.13 -0.07 -0.55 8.37 7.91 3dklB1 LEU 318 HA 0.03 0.13 0.41 -0.75 4.35 4.17 3dklB1 LEU 318 HB2 0.02 -0.04 0.05 -0.04 1.64 1.64 3dklB1 LEU 318 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 3dklB1 LEU 318 HG 0.02 0.00 -0.22 -0.04 1.64 1.41 3dklB1 LEU 318 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 3dklB1 LEU 318 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 3dklB1 ASP 319 H 0.04 0.05 -0.27 -0.55 8.40 7.67 3dklB1 ASP 319 HA 0.03 0.11 0.27 -0.75 4.63 4.29 3dklB1 ASP 319 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 3dklB1 ASP 319 HB3 0.04 0.04 0.02 -0.04 2.70 2.75 3dklB1 THR 320 H 0.06 0.59 -0.25 -0.55 8.28 8.14 3dklB1 THR 320 HA 0.20 -0.01 0.36 -0.75 4.39 4.19 3dklB1 THR 320 HB 0.05 0.10 0.01 -0.04 4.32 4.44 3dklB1 THR 320 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3dklB1 VAL 321 H 0.02 0.51 -0.10 -0.55 8.24 8.12 3dklB1 VAL 321 HA -0.07 0.01 0.35 -0.75 4.13 3.67 3dklB1 VAL 321 HB -0.02 0.04 0.15 -0.04 2.12 2.25 3dklB1 VAL 321 HG13 -0.13 0.02 -0.15 -0.04 0.97 0.66 3dklB1 VAL 321 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 3dklB1 LEU 322 H -0.01 0.52 -0.12 -0.55 8.37 8.21 3dklB1 LEU 322 HA -0.15 0.07 0.35 -0.75 4.35 3.87 3dklB1 LEU 322 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 3dklB1 LEU 322 HB3 0.06 0.01 -0.00 -0.04 1.64 1.67 3dklB1 LEU 322 HG 0.03 0.17 0.04 -0.04 1.64 1.84 3dklB1 LEU 322 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.85 3dklB1 LEU 322 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 3dklB1 LYS 323 H 0.02 0.41 -0.30 -0.55 8.42 7.99 3dklB1 LYS 323 HA 0.00 0.06 0.39 -0.75 4.32 4.01 3dklB1 LYS 323 HB2 -0.05 0.06 0.11 -0.04 1.87 1.96 3dklB1 LYS 323 HB3 0.12 -0.01 0.13 -0.04 1.79 1.99 3dklB1 LYS 323 HG2 -0.19 -0.05 -0.13 -0.04 1.46 1.05 3dklB1 LYS 323 HG3 -0.13 0.03 0.04 -0.04 1.46 1.35 3dklB1 LYS 323 HD2 -0.32 0.02 -0.01 -0.04 1.69 1.34 3dklB1 LYS 323 HD3 -0.98 -0.05 -0.02 -0.04 1.68 0.58 3dklB1 LYS 323 HE2 -1.13 -0.08 -0.03 -0.04 2.99 1.72 3dklB1 LYS 323 HE3 -0.35 0.06 -0.02 -0.04 2.99 2.63 3dklB1 VAL 324 H 0.08 0.71 0.01 -0.55 8.24 8.48 3dklB1 VAL 324 HA 0.11 -0.06 0.46 -0.75 4.13 3.88 3dklB1 VAL 324 HB -0.05 0.15 0.15 -0.04 2.12 2.34 3dklB1 VAL 324 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 3dklB1 VAL 324 HG23 0.06 -0.03 -0.01 -0.04 0.95 0.92 3dklB1 LEU 325 H -0.25 0.61 -0.18 -0.55 8.37 8.00 3dklB1 LEU 325 HA -0.47 0.03 0.32 -0.75 4.35 3.47 3dklB1 LEU 325 HB2 -0.99 0.08 0.09 -0.04 1.64 0.78 3dklB1 LEU 325 HB3 -2.51 0.01 -0.02 -0.04 1.64 -0.93 3dklB1 LEU 325 HG -0.47 0.09 -0.00 -0.04 1.64 1.22 3dklB1 LEU 325 HD13 -0.68 -0.02 -0.13 -0.04 0.93 0.06 3dklB1 LEU 325 HD23 -0.56 -0.00 -0.09 -0.04 0.89 0.20 3dklB1 GLU 326 H -0.08 0.54 -0.16 -0.55 8.60 8.36 3dklB1 GLU 326 HA 0.35 0.05 0.40 -0.75 4.29 4.33 3dklB1 GLU 326 HB2 0.18 0.02 0.13 -0.04 2.09 2.38 3dklB1 GLU 326 HB3 0.07 0.04 0.23 -0.04 1.99 2.29 3dklB1 GLU 326 HG2 0.07 -0.08 -0.01 -0.04 2.34 2.28 3dklB1 GLU 326 HG3 0.11 0.00 -0.20 -0.04 2.34 2.20 3dklB1 ILE 327 H 0.06 0.54 -0.20 -0.55 8.25 8.10 3dklB1 ILE 327 HA 0.11 0.01 0.34 -0.75 4.18 3.88 3dklB1 ILE 327 HB 0.12 0.10 0.17 -0.04 1.89 2.25 3dklB1 ILE 327 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 3dklB1 ILE 327 HG13 0.07 0.12 0.05 -0.04 1.21 1.41 3dklB1 ILE 327 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.83 3dklB1 ILE 327 HD13 0.23 -0.03 -0.02 -0.04 0.88 1.02 3dklB1 LEU 328 H 0.06 0.53 -0.10 -0.55 8.37 8.32 3dklB1 LEU 328 HA 0.34 0.02 0.28 -0.75 4.35 4.23 3dklB1 LEU 328 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 3dklB1 LEU 328 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 3dklB1 LEU 328 HG 0.04 0.07 0.03 -0.04 1.64 1.74 3dklB1 LEU 328 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 3dklB1 LEU 328 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 3dklB1 GLY 329 H 0.21 0.51 -0.26 -0.55 8.43 8.34 3dklB1 GLY 329 HA2 0.34 0.02 0.34 -0.51 4.01 4.20 3dklB1 GLY 329 HA3 0.45 0.03 0.30 -0.51 4.01 4.28 3dklB1 LYS 330 H 0.17 0.33 -0.42 -0.55 8.42 7.95 3dklB1 LYS 330 HA 0.09 0.11 0.76 -0.75 4.32 4.53 3dklB1 LYS 330 HB2 0.10 0.14 0.17 -0.04 1.87 2.24 3dklB1 LYS 330 HB3 0.07 -0.08 0.07 -0.04 1.79 1.80 3dklB1 LYS 330 HG2 0.06 -0.08 0.05 -0.04 1.46 1.45 3dklB1 LYS 330 HG3 0.10 0.02 -0.09 -0.04 1.46 1.45 3dklB1 LYS 330 HD2 0.11 0.26 0.01 -0.04 1.69 2.03 3dklB1 LYS 330 HD3 0.07 -0.09 -0.00 -0.04 1.68 1.62 3dklB1 LYS 330 HE2 0.07 -0.05 -0.02 -0.04 2.99 2.95 3dklB1 LYS 330 HE3 0.05 -0.07 -0.00 -0.04 2.99 2.92 3dklB1 LYS 331 H 0.16 0.26 -0.11 -0.55 8.42 8.18 3dklB1 LYS 331 HA -0.08 0.13 0.88 -0.75 4.32 4.49 3dklB1 LYS 331 HB2 0.15 -0.00 0.13 -0.04 1.87 2.10 3dklB1 LYS 331 HB3 -0.34 0.04 0.19 -0.04 1.79 1.64 3dklB1 LYS 331 HG2 0.10 0.10 0.00 -0.04 1.46 1.62 3dklB1 LYS 331 HG3 0.08 -0.04 0.10 -0.04 1.46 1.56 3dklB1 LYS 331 HD2 -0.05 0.09 0.09 -0.04 1.69 1.78 3dklB1 LYS 331 HD3 0.02 -0.03 -0.25 -0.04 1.68 1.38 3dklB1 LYS 331 HE2 0.04 -0.15 -0.02 -0.04 2.99 2.82 3dklB1 LYS 331 HE3 0.03 0.18 0.00 -0.04 2.99 3.16 3dklB1 PHE 332 H 0.22 0.39 0.04 -0.55 8.34 8.43 3dklB1 PHE 332 HA 0.11 0.15 0.85 -0.75 4.62 4.98 3dklB1 PHE 332 HB2 0.09 0.07 0.00 -0.04 3.15 3.27 3dklB1 PHE 332 HB3 0.11 0.01 0.01 -0.04 3.06 3.14 3dklB1 PHE 332 HD2 0.19 0.02 0.01 -0.04 7.28 7.46 3dklB1 PHE 332 HE2 0.11 -0.06 -0.09 -0.04 7.38 7.30 3dklB1 PHE 332 HZ 0.13 0.10 -0.14 -0.04 7.32 7.37 3dklB1 PRO 333 HA 0.10 0.08 0.50 -0.51 4.44 4.61 3dklB1 PRO 333 HB2 0.09 -0.00 0.13 -0.04 2.28 2.46 3dklB1 PRO 333 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 3dklB1 PRO 333 HG2 0.20 0.01 0.13 -0.04 2.03 2.33 3dklB1 PRO 333 HG3 0.14 0.02 0.10 -0.04 2.03 2.25 3dklB1 PRO 333 HD2 0.35 0.08 0.18 -0.04 3.68 4.24 3dklB1 PRO 333 HD3 0.30 0.14 0.25 -0.04 3.65 4.30 3dklB1 VAL 334 H 0.09 0.25 0.33 -0.55 8.24 8.35 3dklB1 VAL 334 HA 0.08 0.22 0.67 -0.75 4.13 4.34 3dklB1 VAL 334 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 3dklB1 VAL 334 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 3dklB1 VAL 334 HG23 0.24 0.04 0.00 -0.04 0.95 1.19 3dklB1 THR 335 H 0.02 0.61 0.35 -0.55 8.28 8.71 3dklB1 THR 335 HA -0.01 0.18 0.92 -0.75 4.39 4.73 3dklB1 THR 335 HB -0.00 -0.04 0.11 -0.04 4.32 4.34 3dklB1 THR 335 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 3dklB1 GLU 336 H -0.02 0.21 0.15 -0.55 8.60 8.40 3dklB1 GLU 336 HA -0.04 0.29 0.78 -0.75 4.29 4.56 3dklB1 GLU 336 HB2 -0.07 -0.00 -0.09 -0.04 2.09 1.89 3dklB1 GLU 336 HB3 -0.04 -0.05 0.11 -0.04 1.99 1.97 3dklB1 GLU 336 HG2 -0.05 0.08 -0.19 -0.04 2.34 2.14 3dklB1 GLU 336 HG3 -0.10 0.11 -0.38 -0.04 2.34 1.92 3dklB1 ASN 337 H 0.03 0.68 0.19 -0.55 8.53 8.88 3dklB1 ASN 337 HA 0.02 0.13 0.55 -0.75 4.76 4.70 3dklB1 ASN 337 HB2 0.04 -0.05 0.21 -0.04 2.88 3.04 3dklB1 ASN 337 HB3 0.04 0.07 0.09 -0.04 2.79 2.96 3dklB1 ASN 337 HD21 0.11 0.53 0.26 -0.04 7.03 7.88 3dklB1 ASN 337 HD22 0.06 -0.06 0.08 -0.04 7.74 7.78 3dklB1 SER 338 H 0.03 0.18 0.17 -0.55 8.46 8.30 3dklB1 SER 338 HA 0.01 0.13 0.30 -0.75 4.49 4.18 3dklB1 SER 338 HB2 0.01 0.01 0.14 -0.04 3.95 4.08 3dklB1 SER 338 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 3dklB1 LYS 339 H 0.09 0.03 -0.43 -0.55 8.42 7.55 3dklB1 LYS 339 HA 0.07 0.19 0.79 -0.75 4.32 4.61 3dklB1 LYS 339 HB2 0.29 0.09 -0.13 -0.04 1.87 2.08 3dklB1 LYS 339 HB3 0.26 0.09 0.08 -0.04 1.79 2.17 3dklB1 LYS 339 HG2 0.06 -0.12 -0.34 -0.04 1.46 1.03 3dklB1 LYS 339 HG3 0.06 -0.07 -0.47 -0.04 1.46 0.94 3dklB1 LYS 339 HD2 0.05 0.10 -0.02 -0.04 1.69 1.78 3dklB1 LYS 339 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 3dklB1 LYS 339 HE2 0.03 -0.03 -0.20 -0.04 2.99 2.75 3dklB1 LYS 339 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 3dklB1 GLY 340 H 0.01 0.46 -0.25 -0.55 8.43 8.11 3dklB1 GLY 340 HA2 -0.10 0.02 0.26 -0.51 4.01 3.69 3dklB1 GLY 340 HA3 -0.18 0.14 0.72 -0.51 4.01 4.19 3dklB1 TYR 341 H 0.16 -0.03 -0.12 -0.55 8.29 7.74 3dklB1 TYR 341 HA -0.09 0.30 0.86 -0.75 4.56 4.88 3dklB1 TYR 341 HB2 0.01 0.07 0.09 -0.04 3.06 3.19 3dklB1 TYR 341 HB3 0.02 -0.06 -0.16 -0.04 2.98 2.74 3dklB1 TYR 341 HD2 0.01 -0.10 -0.37 -0.04 7.15 6.65 3dklB1 TYR 341 HE2 0.03 0.11 0.02 -0.04 6.85 6.97 3dklB1 LYS 342 H -0.16 0.91 0.48 -0.55 8.42 9.10 3dklB1 LYS 342 HA -0.14 0.25 0.66 -0.75 4.32 4.34 3dklB1 LYS 342 HB2 -1.08 -0.03 0.23 -0.04 1.87 0.94 3dklB1 LYS 342 HB3 -0.70 -0.02 0.06 -0.04 1.79 1.08 3dklB1 LYS 342 HG2 -0.35 -0.01 0.03 -0.04 1.46 1.08 3dklB1 LYS 342 HG3 -0.46 0.10 0.18 -0.04 1.46 1.24 3dklB1 LYS 342 HD2 -1.08 -0.04 -0.00 -0.04 1.69 0.52 3dklB1 LYS 342 HD3 -0.46 -0.05 0.01 -0.04 1.68 1.14 3dklB1 LYS 342 HE2 -0.69 0.08 0.06 -0.04 2.99 2.41 3dklB1 LYS 342 HE3 -2.31 -0.09 -0.11 -0.04 2.99 0.44 3dklB1 LEU 343 H 0.00 0.74 0.39 -0.55 8.37 8.95 3dklB1 LEU 343 HA 0.17 0.07 0.97 -0.75 4.35 4.81 3dklB1 LEU 343 HB2 0.06 -0.04 -0.13 -0.04 1.64 1.49 3dklB1 LEU 343 HB3 0.03 -0.08 0.00 -0.04 1.64 1.56 3dklB1 LEU 343 HG 0.01 0.35 -0.16 -0.04 1.64 1.80 3dklB1 LEU 343 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.88 3dklB1 LEU 343 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3dklB1 LEU 344 H 0.14 0.08 0.10 -0.55 8.37 8.15 3dklB1 LEU 344 HA 0.09 0.07 0.44 -0.75 4.35 4.20 3dklB1 LEU 344 HB2 -0.06 0.09 0.06 -0.04 1.64 1.69 3dklB1 LEU 344 HB3 -0.12 0.10 0.01 -0.04 1.64 1.59 3dklB1 LEU 344 HG 0.11 -0.11 -0.01 -0.04 1.64 1.59 3dklB1 LEU 344 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 3dklB1 LEU 344 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.79 3dklB1 PRO 345 HA -0.19 0.09 0.38 -0.51 4.44 4.21 3dklB1 PRO 345 HB2 -1.53 -0.10 -0.03 -0.04 2.28 0.58 3dklB1 PRO 345 HB3 -0.27 0.07 0.14 -0.04 2.02 1.92 3dklB1 PRO 345 HG2 -0.49 -0.02 -0.01 -0.04 2.03 1.47 3dklB1 PRO 345 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 3dklB1 PRO 345 HD2 -0.12 0.04 0.07 -0.04 3.68 3.62 3dklB1 PRO 345 HD3 0.03 0.19 -0.11 -0.04 3.65 3.73 3dklB1 PRO 346 HA -0.14 0.16 0.27 -0.51 4.44 4.22 3dklB1 PRO 346 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 3dklB1 PRO 346 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.02 3dklB1 PRO 346 HG2 -0.03 0.06 0.02 -0.04 2.03 2.03 3dklB1 PRO 346 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.01 3dklB1 PRO 346 HD2 -0.19 0.09 0.19 -0.04 3.68 3.73 3dklB1 PRO 346 HD3 -0.10 0.11 0.18 -0.04 3.65 3.80 3dklB1 TYR 347 H -0.68 0.06 -0.41 -0.55 8.29 6.71 3dklB1 TYR 347 HA -0.08 0.19 0.50 -0.75 4.56 4.42 3dklB1 TYR 347 HB2 -0.08 -0.00 0.07 -0.04 3.06 3.00 3dklB1 TYR 347 HB3 -0.04 0.21 -0.22 -0.04 2.98 2.88 3dklB1 TYR 347 HD2 -0.09 -0.00 -0.28 -0.04 7.15 6.74 3dklB1 TYR 347 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 3dklB1 LEU 348 H -0.29 0.53 -0.46 -0.55 8.37 7.61 3dklB1 LEU 348 HA -0.22 0.24 0.96 -0.75 4.35 4.59 3dklB1 LEU 348 HB2 -0.23 -0.03 -0.27 -0.04 1.64 1.07 3dklB1 LEU 348 HB3 -0.38 0.02 -0.02 -0.04 1.64 1.22 3dklB1 LEU 348 HG -0.34 0.03 -0.27 -0.04 1.64 1.02 3dklB1 LEU 348 HD13 -0.48 0.00 0.02 -0.04 0.93 0.43 3dklB1 LEU 348 HD23 -0.88 -0.03 -0.09 -0.04 0.89 -0.15 3dklB1 ARG 349 H -0.24 0.69 0.34 -0.55 8.46 8.70 3dklB1 ARG 349 HA -0.17 0.21 0.79 -0.75 4.34 4.42 3dklB1 ARG 349 HB2 -0.15 -0.06 -0.14 -0.04 1.90 1.50 3dklB1 ARG 349 HB3 -0.14 -0.01 0.03 -0.04 1.80 1.64 3dklB1 ARG 349 HG2 -0.13 0.01 -0.56 -0.04 1.67 0.95 3dklB1 ARG 349 HG3 -0.10 -0.04 -0.18 -0.04 1.67 1.31 3dklB1 ARG 349 HD2 -0.09 0.05 -0.04 -0.04 3.22 3.10 3dklB1 ARG 349 HD3 -0.11 0.07 0.13 -0.04 3.22 3.27 3dklB1 VAL 350 H -0.18 0.58 0.32 -0.55 8.24 8.41 3dklB1 VAL 350 HA -0.20 0.23 0.90 -0.75 4.13 4.31 3dklB1 VAL 350 HB -0.22 0.05 0.05 -0.04 2.12 1.96 3dklB1 VAL 350 HG13 -0.18 -0.04 -0.12 -0.04 0.97 0.59 3dklB1 VAL 350 HG23 -0.21 -0.01 -0.22 -0.04 0.95 0.46 3dklB1 ILE 351 H -0.16 0.58 0.23 -0.55 8.25 8.35 3dklB1 ILE 351 HA -0.26 0.32 0.81 -0.75 4.18 4.29 3dklB1 ILE 351 HB -0.13 0.10 -0.23 -0.04 1.89 1.59 3dklB1 ILE 351 HG12 -0.12 -0.15 -0.53 -0.04 1.49 0.66 3dklB1 ILE 351 HG13 -0.19 0.07 -0.59 -0.04 1.21 0.46 3dklB1 ILE 351 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3dklB1 ILE 351 HD13 -0.06 0.00 -0.31 -0.04 0.88 0.47 3dklB1 GLN 352 H -0.36 0.67 0.28 -0.55 8.47 8.52 3dklB1 GLN 352 HA -0.06 0.13 0.87 -0.75 4.36 4.54 3dklB1 GLN 352 HB2 -0.15 0.04 0.03 -0.04 2.15 2.03 3dklB1 GLN 352 HB3 -0.25 0.09 0.21 -0.04 2.02 2.03 3dklB1 GLN 352 HG2 0.09 -0.01 -0.04 -0.04 2.40 2.39 3dklB1 GLN 352 HG3 0.10 -0.03 -0.16 -0.04 2.39 2.25 3dklB1 GLN 352 HE21 0.03 -0.08 -0.10 -0.04 6.97 6.78 3dklB1 GLN 352 HE22 0.05 0.40 0.02 -0.04 7.69 8.12 3dklB1 GLY 353 H 0.04 0.32 0.12 -0.55 8.43 8.36 3dklB1 GLY 353 HA2 -0.09 0.37 0.97 -0.51 4.01 4.75 3dklB1 GLY 353 HA3 0.16 0.01 0.31 -0.51 4.01 3.98 3dklB1 ASP 354 H 0.05 0.17 -0.01 -0.55 8.40 8.06 3dklB1 ASP 354 HA 0.08 0.13 0.97 -0.75 4.63 5.06 3dklB1 ASP 354 HB2 0.07 0.08 -0.07 -0.04 2.71 2.74 3dklB1 ASP 354 HB3 0.05 -0.03 -0.09 -0.04 2.70 2.59 3dklB1 GLY 355 H 0.05 0.14 0.12 -0.55 8.43 8.19 3dklB1 GLY 355 HA2 0.03 0.01 0.28 -0.51 4.01 3.81 3dklB1 GLY 355 HA3 0.03 0.09 0.32 -0.51 4.01 3.93 3dklB1 VAL 356 H 0.02 0.06 -0.34 -0.55 8.24 7.44 3dklB1 VAL 356 HA -0.02 0.09 0.69 -0.75 4.13 4.13 3dklB1 VAL 356 HB -0.03 0.09 0.11 -0.04 2.12 2.25 3dklB1 VAL 356 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 3dklB1 VAL 356 HG23 0.13 0.05 -0.21 -0.04 0.95 0.88 3dklB1 ASP 357 H -0.05 0.13 0.20 -0.55 8.40 8.14 3dklB1 ASP 357 HA -0.04 0.21 0.16 -0.75 4.63 4.20 3dklB1 ASP 357 HB2 0.01 0.07 0.23 -0.04 2.71 2.98 3dklB1 ASP 357 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 3dklB1 ILE 358 H 0.00 0.28 0.12 -0.55 8.25 8.10 3dklB1 ILE 358 HA -0.08 0.12 0.24 -0.75 4.18 3.72 3dklB1 ILE 358 HB 0.03 0.12 0.09 -0.04 1.89 2.09 3dklB1 ILE 358 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.31 3dklB1 ILE 358 HG13 -0.04 -0.01 0.04 -0.04 1.21 1.16 3dklB1 ILE 358 HG23 0.09 0.01 0.08 -0.04 0.93 1.07 3dklB1 ILE 358 HD13 0.01 0.05 -0.04 -0.04 0.88 0.86 3dklB1 ASN 359 H -0.01 0.04 -0.19 -0.55 8.53 7.82 3dklB1 ASN 359 HA -0.04 0.18 0.47 -0.75 4.76 4.62 3dklB1 ASN 359 HB2 -0.01 -0.06 0.10 -0.04 2.88 2.87 3dklB1 ASN 359 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 3dklB1 ASN 359 HD21 0.03 0.09 0.03 -0.04 7.03 7.14 3dklB1 ASN 359 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 3dklB1 THR 360 H -0.04 0.03 -0.05 -0.55 8.28 7.67 3dklB1 THR 360 HA -0.04 0.03 0.43 -0.75 4.39 4.06 3dklB1 THR 360 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 3dklB1 THR 360 HG23 -0.00 0.01 0.09 -0.04 1.22 1.27 3dklB1 LEU 361 H -0.16 0.64 -0.10 -0.55 8.37 8.20 3dklB1 LEU 361 HA -0.53 0.02 0.49 -0.75 4.35 3.58 3dklB1 LEU 361 HB2 -0.39 -0.03 0.01 -0.04 1.64 1.20 3dklB1 LEU 361 HB3 -0.27 0.07 0.05 -0.04 1.64 1.46 3dklB1 LEU 361 HG -1.34 -0.02 -0.01 -0.04 1.64 0.22 3dklB1 LEU 361 HD13 -0.45 0.00 -0.10 -0.04 0.93 0.34 3dklB1 LEU 361 HD23 -0.27 0.01 -0.19 -0.04 0.89 0.41 3dklB1 GLN 362 H -0.15 0.45 -0.18 -0.55 8.47 8.04 3dklB1 GLN 362 HA -0.21 0.06 0.43 -0.75 4.36 3.89 3dklB1 GLN 362 HB2 -0.08 0.03 0.15 -0.04 2.15 2.21 3dklB1 GLN 362 HB3 -0.07 0.16 0.26 -0.04 2.02 2.32 3dklB1 GLN 362 HG2 -0.03 -0.00 0.00 -0.04 2.40 2.33 3dklB1 GLN 362 HG3 -0.05 -0.06 -0.34 -0.04 2.39 1.90 3dklB1 GLN 362 HE21 0.19 0.05 0.01 -0.04 6.97 7.18 3dklB1 GLN 362 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.55 3dklB1 GLU 363 H -0.08 0.43 -0.05 -0.55 8.60 8.36 3dklB1 GLU 363 HA -0.04 0.00 0.43 -0.75 4.29 3.93 3dklB1 GLU 363 HB2 -0.03 0.00 0.18 -0.04 2.09 2.20 3dklB1 GLU 363 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3dklB1 GLU 363 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 3dklB1 GLU 363 HG3 -0.03 0.18 0.08 -0.04 2.34 2.52 3dklB1 ILE 364 H -0.06 0.68 -0.07 -0.55 8.25 8.24 3dklB1 ILE 364 HA 0.03 -0.03 0.43 -0.75 4.18 3.85 3dklB1 ILE 364 HB 0.13 0.15 0.11 -0.04 1.89 2.23 3dklB1 ILE 364 HG12 0.07 -0.14 -0.15 -0.04 1.49 1.23 3dklB1 ILE 364 HG13 0.03 0.10 0.07 -0.04 1.21 1.36 3dklB1 ILE 364 HG23 0.16 0.01 -0.13 -0.04 0.93 0.93 3dklB1 ILE 364 HD13 0.17 -0.02 -0.14 -0.04 0.88 0.85 3dklB1 VAL 365 H -0.16 0.54 -0.09 -0.55 8.24 7.98 3dklB1 VAL 365 HA -0.01 0.07 0.30 -0.75 4.13 3.73 3dklB1 VAL 365 HB -0.34 -0.01 0.04 -0.04 2.12 1.77 3dklB1 VAL 365 HG13 0.01 0.02 -0.01 -0.04 0.97 0.96 3dklB1 VAL 365 HG23 -0.76 0.05 0.03 -0.04 0.95 0.23 3dklB1 GLU 366 H -0.27 0.42 -0.20 -0.55 8.60 8.00 3dklB1 GLU 366 HA 0.05 0.06 0.43 -0.75 4.29 4.08 3dklB1 GLU 366 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 3dklB1 GLU 366 HB3 -0.06 0.04 0.18 -0.04 1.99 2.11 3dklB1 GLU 366 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 3dklB1 GLU 366 HG3 0.06 -0.00 -0.25 -0.04 2.34 2.11 3dklB1 GLY 367 H -0.01 0.56 -0.06 -0.55 8.43 8.38 3dklB1 GLY 367 HA2 0.07 0.00 0.42 -0.51 4.01 3.99 3dklB1 GLY 367 HA3 0.05 0.00 0.31 -0.51 4.01 3.86 3dklB1 MET 368 H 0.06 0.73 -0.09 -0.55 8.47 8.63 3dklB1 MET 368 HA 0.22 -0.01 0.51 -0.75 4.52 4.49 3dklB1 MET 368 HB2 0.09 0.08 0.13 -0.04 2.15 2.41 3dklB1 MET 368 HB3 0.20 0.15 -0.10 -0.04 2.03 2.24 3dklB1 MET 368 HG2 0.01 -0.05 -0.06 -0.04 2.63 2.50 3dklB1 MET 368 HG3 0.05 0.02 0.00 -0.04 2.56 2.58 3dklB1 MET 368 HE3 0.05 -0.01 -0.19 -0.04 2.10 1.91 3dklB1 LYS 369 H 0.14 0.57 -0.09 -0.55 8.42 8.49 3dklB1 LYS 369 HA 0.26 0.06 0.36 -0.75 4.32 4.25 3dklB1 LYS 369 HB2 0.29 0.04 0.16 -0.04 1.87 2.31 3dklB1 LYS 369 HB3 0.24 0.10 0.19 -0.04 1.79 2.28 3dklB1 LYS 369 HG2 0.29 -0.00 -0.11 -0.04 1.46 1.60 3dklB1 LYS 369 HG3 0.11 -0.01 0.00 -0.04 1.46 1.52 3dklB1 LYS 369 HD2 0.20 -0.04 -0.00 -0.04 1.69 1.80 3dklB1 LYS 369 HD3 0.17 -0.01 -0.06 -0.04 1.68 1.74 3dklB1 LYS 369 HE2 0.16 0.03 -0.04 -0.04 2.99 3.09 3dklB1 LYS 369 HE3 0.02 0.00 -0.03 -0.04 2.99 2.93 3dklB1 GLN 370 H 0.16 0.51 -0.17 -0.55 8.47 8.42 3dklB1 GLN 370 HA 0.12 0.01 0.41 -0.75 4.36 4.14 3dklB1 GLN 370 HB2 0.10 0.12 0.21 -0.04 2.15 2.55 3dklB1 GLN 370 HB3 0.10 0.07 -0.02 -0.04 2.02 2.13 3dklB1 GLN 370 HG2 0.07 -0.07 -0.00 -0.04 2.40 2.35 3dklB1 GLN 370 HG3 0.07 -0.00 0.09 -0.04 2.39 2.50 3dklB1 GLN 370 HE21 0.09 -0.05 -0.01 -0.04 6.97 6.96 3dklB1 GLN 370 HE22 0.09 0.04 0.01 -0.04 7.69 7.79 3dklB1 LYS 371 H 0.19 0.38 -0.30 -0.55 8.42 8.13 3dklB1 LYS 371 HA 0.09 0.11 0.82 -0.75 4.32 4.59 3dklB1 LYS 371 HB2 0.38 0.04 0.14 -0.04 1.87 2.40 3dklB1 LYS 371 HB3 0.32 -0.05 0.17 -0.04 1.79 2.19 3dklB1 LYS 371 HG2 0.13 0.01 -0.07 -0.04 1.46 1.48 3dklB1 LYS 371 HG3 0.17 -0.11 0.01 -0.04 1.46 1.49 3dklB1 LYS 371 HD2 0.13 -0.03 0.03 -0.04 1.69 1.77 3dklB1 LYS 371 HD3 0.09 0.11 0.03 -0.04 1.68 1.87 3dklB1 LYS 371 HE2 0.07 0.00 -0.06 -0.04 2.99 2.96 3dklB1 LYS 371 HE3 0.08 -0.08 -0.02 -0.04 2.99 2.93 3dklB1 MET 372 H 0.18 0.42 -0.53 -0.55 8.47 7.99 3dklB1 MET 372 HA 0.13 0.09 0.30 -0.75 4.52 4.28 3dklB1 MET 372 HB2 -0.25 0.15 0.00 -0.04 2.15 2.01 3dklB1 MET 372 HB3 -0.29 -0.03 0.27 -0.04 2.03 1.93 3dklB1 MET 372 HG2 -0.08 0.02 -0.24 -0.04 2.63 2.29 3dklB1 MET 372 HG3 -0.17 -0.06 -0.02 -0.04 2.56 2.27 3dklB1 MET 372 HE3 -0.76 -0.02 -0.03 -0.04 2.10 1.25 3dklB1 TRP 373 H 0.36 0.58 -0.13 -0.55 7.97 8.23 3dklB1 TRP 373 HA 0.12 0.13 0.88 -0.75 4.62 5.00 3dklB1 TRP 373 HB2 0.07 -0.04 0.03 -0.04 3.23 3.26 3dklB1 TRP 373 HB3 0.05 0.03 -0.09 -0.04 3.23 3.18 3dklB1 TRP 373 HD1 0.05 -0.03 -0.07 -0.04 7.22 7.13 3dklB1 TRP 373 HE1 0.04 -0.04 -0.05 -0.04 10.20 10.11 3dklB1 TRP 373 HE3 0.03 0.09 -0.03 -0.04 7.59 7.64 3dklB1 TRP 373 HZ2 0.04 -0.02 -0.22 -0.04 7.44 7.20 3dklB1 TRP 373 HZ3 0.01 -0.04 -0.19 -0.04 7.13 6.87 3dklB1 TRP 373 HH2 0.04 0.01 -0.04 -0.04 7.19 7.15 3dklB1 SER 374 H 0.30 0.59 0.19 -0.55 8.46 8.99 3dklB1 SER 374 HA -0.02 0.06 0.38 -0.75 4.49 4.16 3dklB1 SER 374 HB2 0.14 0.10 0.00 -0.04 3.95 4.16 3dklB1 SER 374 HB3 0.14 0.07 0.13 -0.04 3.93 4.23 3dklB1 ILE 375 H -0.00 0.20 0.15 -0.55 8.25 8.05 3dklB1 ILE 375 HA 0.07 0.09 0.57 -0.75 4.18 4.15 3dklB1 ILE 375 HB 0.06 0.00 -0.03 -0.04 1.89 1.88 3dklB1 ILE 375 HG12 0.07 0.10 -0.02 -0.04 1.49 1.59 3dklB1 ILE 375 HG13 0.16 -0.09 -0.14 -0.04 1.21 1.09 3dklB1 ILE 375 HG23 0.12 0.01 0.01 -0.04 0.93 1.03 3dklB1 ILE 375 HD13 0.09 0.04 -0.03 -0.04 0.88 0.94 3dklB1 GLU 376 H 0.04 0.02 -0.33 -0.55 8.60 7.78 3dklB1 GLU 376 HA 0.03 0.12 0.46 -0.75 4.29 4.14 3dklB1 GLU 376 HB2 0.04 -0.02 -0.01 -0.04 2.09 2.06 3dklB1 GLU 376 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 3dklB1 GLU 376 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 3dklB1 GLU 376 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 3dklB1 ASN 377 H 0.05 0.33 -0.46 -0.55 8.53 7.91 3dklB1 ASN 377 HA -0.03 0.12 0.28 -0.75 4.76 4.38 3dklB1 ASN 377 HB2 0.02 0.11 0.01 -0.04 2.88 2.98 3dklB1 ASN 377 HB3 -0.08 -0.07 0.03 -0.04 2.79 2.63 3dklB1 ASN 377 HD21 0.40 0.38 0.31 -0.04 7.03 8.08 3dklB1 ASN 377 HD22 0.33 0.31 0.11 -0.04 7.74 8.45 3dklB1 ILE 378 H -0.05 0.38 -0.46 -0.55 8.25 7.57 3dklB1 ILE 378 HA -0.23 0.22 0.85 -0.75 4.18 4.27 3dklB1 ILE 378 HB -0.17 -0.06 -0.15 -0.04 1.89 1.47 3dklB1 ILE 378 HG12 -0.66 -0.12 -0.11 -0.04 1.49 0.56 3dklB1 ILE 378 HG13 -0.84 0.19 0.01 -0.04 1.21 0.53 3dklB1 ILE 378 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.78 3dklB1 ILE 378 HD13 -0.33 -0.03 -0.11 -0.04 0.88 0.37 3dklB1 ALA 379 H -0.34 0.44 0.41 -0.55 8.40 8.36 3dklB1 ALA 379 HA -0.11 0.18 0.59 -0.75 4.34 4.25 3dklB1 ALA 379 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 3dklB1 PHE 380 H 0.04 0.73 0.27 -0.55 8.34 8.82 3dklB1 PHE 380 HA -0.15 0.21 1.03 -0.75 4.62 4.95 3dklB1 PHE 380 HB2 -0.16 0.02 0.12 -0.04 3.15 3.10 3dklB1 PHE 380 HB3 -0.16 -0.04 0.05 -0.04 3.06 2.87 3dklB1 PHE 380 HD2 -0.08 0.12 -0.01 -0.04 7.28 7.27 3dklB1 PHE 380 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.19 3dklB1 PHE 380 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 3dklB1 GLY 381 H -0.25 0.51 0.23 -0.55 8.43 8.37 3dklB1 GLY 381 HA2 -0.74 0.28 0.76 -0.51 4.01 3.80 3dklB1 GLY 381 HA3 -1.95 -0.03 0.29 -0.51 4.01 1.81 3dklB1 SER 382 H -0.38 0.65 0.27 -0.55 8.46 8.46 3dklB1 SER 382 HA -0.08 0.06 0.71 -0.75 4.49 4.43 3dklB1 SER 382 HB2 -0.12 0.10 -0.29 -0.04 3.95 3.59 3dklB1 SER 382 HB3 -0.18 0.07 -0.10 -0.04 3.93 3.69 3dklB1 GLY 383 H 0.05 0.15 0.07 -0.55 8.43 8.16 3dklB1 GLY 383 HA2 0.09 0.08 0.67 -0.51 4.01 4.34 3dklB1 GLY 383 HA3 0.12 0.15 0.20 -0.51 4.01 3.96 3dklB1 GLY 384 H 0.06 0.20 0.15 -0.55 8.43 8.29 3dklB1 GLY 384 HA2 0.06 0.17 0.43 -0.51 4.01 4.16 3dklB1 GLY 384 HA3 0.05 0.15 0.36 -0.51 4.01 4.06 3dklB1 GLY 385 H 0.02 0.08 -0.11 -0.55 8.43 7.88 3dklB1 GLY 385 HA2 0.03 0.10 0.40 -0.51 4.01 4.04 3dklB1 GLY 385 HA3 0.01 0.16 0.35 -0.51 4.01 4.02 3dklB1 LEU 386 H -0.01 0.04 -0.66 -0.55 8.37 7.19 3dklB1 LEU 386 HA -0.04 0.16 0.42 -0.75 4.35 4.14 3dklB1 LEU 386 HB2 -0.14 -0.11 -0.13 -0.04 1.64 1.21 3dklB1 LEU 386 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.52 3dklB1 LEU 386 HG -0.18 0.03 -0.12 -0.04 1.64 1.33 3dklB1 LEU 386 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.67 3dklB1 LEU 386 HD23 -0.80 -0.01 -0.06 -0.04 0.89 -0.03 3dklB1 LEU 387 H 0.04 0.25 -0.03 -0.55 8.37 8.08 3dklB1 LEU 387 HA 0.07 0.26 0.69 -0.75 4.35 4.62 3dklB1 LEU 387 HB2 0.07 0.00 -0.12 -0.04 1.64 1.56 3dklB1 LEU 387 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.66 3dklB1 LEU 387 HG -0.02 -0.04 -0.10 -0.04 1.64 1.43 3dklB1 LEU 387 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 3dklB1 LEU 387 HD23 -0.03 0.03 -0.35 -0.04 0.89 0.49 3dklB1 GLN 388 H 0.09 0.36 0.11 -0.55 8.47 8.49 3dklB1 GLN 388 HA 0.14 0.22 1.13 -0.75 4.36 5.10 3dklB1 GLN 388 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 3dklB1 GLN 388 HB3 0.07 -0.12 0.17 -0.04 2.02 2.10 3dklB1 GLN 388 HG2 0.05 0.10 0.07 -0.04 2.40 2.58 3dklB1 GLN 388 HG3 0.07 -0.04 -0.11 -0.04 2.39 2.27 3dklB1 GLN 388 HE21 0.04 -0.05 0.08 -0.04 6.97 7.00 3dklB1 GLN 388 HE22 0.05 0.00 0.06 -0.04 7.69 7.76 3dklB1 LYS 389 H 0.08 0.61 0.11 -0.55 8.42 8.67 3dklB1 LYS 389 HA 0.07 0.09 0.39 -0.75 4.32 4.12 3dklB1 LYS 389 HB2 0.05 -0.11 -0.05 -0.04 1.87 1.72 3dklB1 LYS 389 HB3 0.06 0.03 0.17 -0.04 1.79 2.00 3dklB1 LYS 389 HG2 0.04 0.02 0.07 -0.04 1.46 1.55 3dklB1 LYS 389 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 3dklB1 LYS 389 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3dklB1 LYS 389 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 3dklB1 LYS 389 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 3dklB1 LYS 389 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 3dklB1 LEU 390 H 0.18 0.76 -0.10 -0.55 8.37 8.67 3dklB1 LEU 390 HA 0.11 0.07 0.63 -0.75 4.35 4.40 3dklB1 LEU 390 HB2 0.38 0.00 -0.20 -0.04 1.64 1.78 3dklB1 LEU 390 HB3 0.30 0.00 -0.04 -0.04 1.64 1.86 3dklB1 LEU 390 HG 0.12 -0.08 -0.73 -0.04 1.64 0.90 3dklB1 LEU 390 HD13 0.09 0.03 -0.25 -0.04 0.93 0.75 3dklB1 LEU 390 HD23 0.05 0.02 0.01 -0.04 0.89 0.94 3dklB1 THR 391 H 0.02 0.16 0.17 -0.55 8.28 8.08 3dklB1 THR 391 HA -0.33 0.29 0.81 -0.75 4.39 4.41 3dklB1 THR 391 HB -0.28 0.01 0.19 -0.04 4.32 4.19 3dklB1 THR 391 HG23 -0.04 0.05 -0.14 -0.04 1.22 1.05 3dklB1 ARG 392 H -1.29 0.22 0.14 -0.55 8.46 6.98 3dklB1 ARG 392 HA -0.78 0.12 0.49 -0.75 4.34 3.42 3dklB1 ARG 392 HB2 -2.36 0.01 0.10 -0.04 1.90 -0.38 3dklB1 ARG 392 HB3 -0.78 -0.01 0.11 -0.04 1.80 1.08 3dklB1 ARG 392 HG2 -0.26 0.10 0.03 -0.04 1.67 1.50 3dklB1 ARG 392 HG3 -0.18 -0.03 0.13 -0.04 1.67 1.54 3dklB1 ARG 392 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 3dklB1 ARG 392 HD3 -0.23 -0.04 -0.02 -0.04 3.22 2.89 3dklB1 ASP 393 H -0.32 -0.03 -0.46 -0.55 8.40 7.04 3dklB1 ASP 393 HA -0.13 0.18 0.69 -0.75 4.63 4.61 3dklB1 ASP 393 HB2 -0.13 -0.03 0.02 -0.04 2.71 2.53 3dklB1 ASP 393 HB3 -0.09 0.10 0.06 -0.04 2.70 2.73 3dklB1 LEU 394 H -0.12 0.27 -0.15 -0.55 8.37 7.82 3dklB1 LEU 394 HA -0.06 0.08 0.34 -0.75 4.35 3.96 3dklB1 LEU 394 HB2 -0.07 -0.16 0.17 -0.04 1.64 1.54 3dklB1 LEU 394 HB3 -0.08 0.06 0.14 -0.04 1.64 1.72 3dklB1 LEU 394 HG -0.49 0.10 -0.13 -0.04 1.64 1.09 3dklB1 LEU 394 HD13 -0.04 -0.00 0.07 -0.04 0.93 0.93 3dklB1 LEU 394 HD23 -0.33 -0.00 0.04 -0.04 0.89 0.56 3dklB1 LEU 395 H -0.03 0.05 -0.20 -0.55 8.37 7.65 3dklB1 LEU 395 HA -0.01 0.33 0.80 -0.75 4.35 4.72 3dklB1 LEU 395 HB2 0.08 -0.07 -0.03 -0.04 1.64 1.58 3dklB1 LEU 395 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 3dklB1 LEU 395 HG -0.05 -0.13 -0.13 -0.04 1.64 1.29 3dklB1 LEU 395 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 3dklB1 LEU 395 HD23 -0.08 0.07 -0.13 -0.04 0.89 0.70 3dklB1 ASN 396 H -0.06 -0.03 -0.52 -0.55 8.53 7.38 3dklB1 ASN 396 HA -0.07 -0.03 0.30 -0.75 4.76 4.20 3dklB1 ASN 396 HB2 -0.02 0.03 -0.32 -0.04 2.88 2.52 3dklB1 ASN 396 HB3 -0.04 0.28 -0.02 -0.04 2.79 2.98 3dklB1 ASN 396 HD21 -0.02 -0.04 -0.12 -0.04 7.03 6.81 3dklB1 ASN 396 HD22 -0.01 0.24 -0.29 -0.04 7.74 7.63 3dklB1 CYS 397 H -0.07 0.28 0.02 -0.55 8.50 8.19 3dklB1 CYS 397 HA -0.31 0.23 0.63 -0.75 4.58 4.38 3dklB1 CYS 397 HB2 0.09 -0.07 0.18 -0.04 2.97 3.13 3dklB1 CYS 397 HB3 0.04 -0.02 0.03 -0.04 2.97 2.97 3dklB1 SER 398 H -0.64 0.58 0.47 -0.55 8.46 8.33 3dklB1 SER 398 HA -0.10 0.06 0.84 -0.75 4.49 4.54 3dklB1 SER 398 HB2 -0.19 0.01 0.04 -0.04 3.95 3.77 3dklB1 SER 398 HB3 -0.11 -0.04 -0.01 -0.04 3.93 3.73 3dklB1 PHE 399 H 0.07 0.25 0.20 -0.55 8.34 8.30 3dklB1 PHE 399 HA -0.32 0.41 0.96 -0.75 4.62 4.92 3dklB1 PHE 399 HB2 0.12 -0.01 -0.14 -0.04 3.15 3.08 3dklB1 PHE 399 HB3 0.04 -0.04 0.11 -0.04 3.06 3.12 3dklB1 PHE 399 HD2 0.12 -0.01 -0.28 -0.04 7.28 7.08 3dklB1 PHE 399 HE2 0.21 -0.02 -0.23 -0.04 7.38 7.30 3dklB1 PHE 399 HZ 0.11 0.06 -0.21 -0.04 7.32 7.24 3dklB1 LYS 400 H -0.70 0.55 0.36 -0.55 8.42 8.08 3dklB1 LYS 400 HA 0.02 0.12 0.93 -0.75 4.32 4.63 3dklB1 LYS 400 HB2 -0.20 -0.01 -0.02 -0.04 1.87 1.61 3dklB1 LYS 400 HB3 0.04 0.10 -0.02 -0.04 1.79 1.87 3dklB1 LYS 400 HG2 -0.19 -0.09 -0.48 -0.04 1.46 0.66 3dklB1 LYS 400 HG3 -0.03 0.05 -0.11 -0.04 1.46 1.34 3dklB1 LYS 400 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 3dklB1 LYS 400 HD3 0.03 0.10 0.13 -0.04 1.68 1.91 3dklB1 LYS 400 HE2 -0.04 -0.08 -0.14 -0.04 2.99 2.68 3dklB1 LYS 400 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 3dklB1 CYS 401 H 0.09 0.13 0.14 -0.55 8.50 8.32 3dklB1 CYS 401 HA 0.11 0.10 0.75 -0.75 4.58 4.79 3dklB1 CYS 401 HB2 0.16 -0.05 0.07 -0.04 2.97 3.11 3dklB1 CYS 401 HB3 0.13 0.01 0.11 -0.04 2.97 3.19 3dklB1 SER 402 H 0.29 0.42 0.46 -0.55 8.46 9.09 3dklB1 SER 402 HA 0.23 0.51 1.00 -0.75 4.49 5.48 3dklB1 SER 402 HB2 0.15 -0.11 0.07 -0.04 3.95 4.02 3dklB1 SER 402 HB3 0.30 0.00 -0.05 -0.04 3.93 4.14 3dklB1 TYR 403 H 0.31 0.38 0.30 -0.55 8.29 8.72 3dklB1 TYR 403 HA 0.04 0.27 1.03 -0.75 4.56 5.15 3dklB1 TYR 403 HB2 -0.12 -0.05 -0.44 -0.04 3.06 2.41 3dklB1 TYR 403 HB3 -0.13 -0.04 -0.07 -0.04 2.98 2.71 3dklB1 TYR 403 HD2 -0.10 -0.03 -0.16 -0.04 7.15 6.82 3dklB1 TYR 403 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.59 3dklB1 VAL 404 H -0.42 0.56 0.39 -0.55 8.24 8.22 3dklB1 VAL 404 HA -0.16 0.20 0.73 -0.75 4.13 4.14 3dklB1 VAL 404 HB -0.09 0.11 0.19 -0.04 2.12 2.29 3dklB1 VAL 404 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 3dklB1 VAL 404 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.76 3dklB1 VAL 405 H -0.16 0.33 0.31 -0.55 8.24 8.17 3dklB1 VAL 405 HA -0.20 0.36 0.74 -0.75 4.13 4.27 3dklB1 VAL 405 HB -0.06 -0.12 0.06 -0.04 2.12 1.97 3dklB1 VAL 405 HG13 -0.04 -0.01 -0.42 -0.04 0.97 0.46 3dklB1 VAL 405 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 3dklB1 THR 406 H -0.09 0.75 0.16 -0.55 8.28 8.55 3dklB1 THR 406 HA -0.08 0.30 0.97 -0.75 4.39 4.84 3dklB1 THR 406 HB -0.05 0.00 0.05 -0.04 4.32 4.28 3dklB1 THR 406 HG23 -0.05 -0.00 -0.22 -0.04 1.22 0.91 3dklB1 ASN 407 H -0.05 0.61 0.27 -0.55 8.53 8.81 3dklB1 ASN 407 HA -0.03 0.02 0.36 -0.75 4.76 4.35 3dklB1 ASN 407 HB2 -0.03 0.18 0.06 -0.04 2.88 3.05 3dklB1 ASN 407 HB3 -0.02 -0.02 0.26 -0.04 2.79 2.97 3dklB1 ASN 407 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 3dklB1 ASN 407 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 3dklB1 GLY 408 H -0.03 0.07 -0.25 -0.55 8.43 7.67 3dklB1 GLY 408 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 3dklB1 GLY 408 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 3dklB1 LEU 409 H -0.03 0.44 -0.68 -0.55 8.37 7.55 3dklB1 LEU 409 HA -0.01 0.09 0.76 -0.75 4.35 4.45 3dklB1 LEU 409 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 3dklB1 LEU 409 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.57 3dklB1 LEU 409 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 3dklB1 LEU 409 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3dklB1 LEU 409 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 3dklB1 GLY 410 H 0.02 0.15 0.17 -0.55 8.43 8.22 3dklB1 GLY 410 HA2 -0.29 0.17 0.77 -0.51 4.01 4.16 3dklB1 GLY 410 HA3 0.07 -0.03 0.33 -0.51 4.01 3.88 3dklB1 ILE 411 H -0.39 0.63 0.43 -0.55 8.25 8.37 3dklB1 ILE 411 HA 0.03 0.11 0.70 -0.75 4.18 4.26 3dklB1 ILE 411 HB 0.01 0.02 0.08 -0.04 1.89 1.96 3dklB1 ILE 411 HG12 -0.07 -0.12 0.01 -0.04 1.49 1.26 3dklB1 ILE 411 HG13 0.02 0.06 -0.34 -0.04 1.21 0.91 3dklB1 ILE 411 HG23 -0.05 0.05 -0.23 -0.04 0.93 0.66 3dklB1 ILE 411 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 3dklB1 ASN 412 H 0.09 0.18 0.14 -0.55 8.53 8.40 3dklB1 ASN 412 HA 0.22 0.11 0.86 -0.75 4.76 5.19 3dklB1 ASN 412 HB2 0.08 0.03 0.18 -0.04 2.88 3.13 3dklB1 ASN 412 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 3dklB1 ASN 412 HD21 0.01 0.06 0.02 -0.04 7.03 7.07 3dklB1 ASN 412 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 3dklB1 VAL 413 H 0.19 0.47 0.11 -0.55 8.24 8.46 3dklB1 VAL 413 HA 0.25 0.19 0.93 -0.75 4.13 4.75 3dklB1 VAL 413 HB 0.05 0.03 0.01 -0.04 2.12 2.17 3dklB1 VAL 413 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 3dklB1 VAL 413 HG23 0.12 0.03 -0.41 -0.04 0.95 0.65 3dklB1 PHE 414 H -0.12 0.29 0.21 -0.55 8.34 8.17 3dklB1 PHE 414 HA 0.08 0.16 0.47 -0.75 4.62 4.57 3dklB1 PHE 414 HB2 0.05 0.13 0.01 -0.04 3.15 3.29 3dklB1 PHE 414 HB3 0.05 0.12 -0.37 -0.04 3.06 2.81 3dklB1 PHE 414 HD2 0.03 0.04 -0.34 -0.04 7.28 6.97 3dklB1 PHE 414 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 3dklB1 PHE 414 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3dklB1 LYS 415 H 0.14 0.19 0.25 -0.55 8.42 8.44 3dklB1 LYS 415 HA -0.21 0.15 0.80 -0.75 4.32 4.31 3dklB1 LYS 415 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 3dklB1 LYS 415 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 3dklB1 LYS 415 HG2 0.07 -0.08 0.13 -0.04 1.46 1.53 3dklB1 LYS 415 HG3 0.04 0.15 -0.14 -0.04 1.46 1.47 3dklB1 LYS 415 HD2 0.01 -0.06 0.00 -0.04 1.69 1.61 3dklB1 LYS 415 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3dklB1 LYS 415 HE2 0.02 0.24 0.02 -0.04 2.99 3.23 3dklB1 LYS 415 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 3dklB1 ASP 416 H -0.03 0.11 -0.10 -0.55 8.40 7.83 3dklB1 ASP 416 HA 0.11 0.14 0.46 -0.75 4.63 4.59 3dklB1 ASP 416 HB2 0.39 0.09 -0.29 -0.04 2.71 2.86 3dklB1 ASP 416 HB3 0.14 -0.04 0.03 -0.04 2.70 2.79 3dklB1 PRO 417 HA 0.00 0.01 0.42 -0.51 4.44 4.36 3dklB1 PRO 417 HB2 0.01 -0.03 0.02 -0.04 2.28 2.25 3dklB1 PRO 417 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3dklB1 PRO 417 HG2 0.01 0.09 0.00 -0.04 2.03 2.09 3dklB1 PRO 417 HG3 0.00 0.01 0.02 -0.04 2.03 2.03 3dklB1 PRO 417 HD2 0.03 0.17 -0.20 -0.04 3.68 3.64 3dklB1 PRO 417 HD3 0.03 0.09 -0.23 -0.04 3.65 3.51 3dklB1 VAL 418 H 0.01 0.12 0.18 -0.55 8.24 8.00 3dklB1 VAL 418 HA 0.02 0.14 0.32 -0.75 4.13 3.86 3dklB1 VAL 418 HB 0.01 0.02 0.15 -0.04 2.12 2.26 3dklB1 VAL 418 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 3dklB1 VAL 418 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3dklB1 ALA 419 H 0.01 0.03 -0.28 -0.55 8.40 7.61 3dklB1 ALA 419 HA 0.01 0.19 0.53 -0.75 4.34 4.31 3dklB1 ALA 419 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 3dklB1 ASP 420 H 0.01 0.34 -0.51 -0.55 8.40 7.69 3dklB1 ASP 420 HA 0.01 0.21 0.55 -0.75 4.63 4.64 3dklB1 ASP 420 HB2 0.00 0.07 -0.19 -0.04 2.71 2.56 3dklB1 ASP 420 HB3 0.01 -0.04 0.11 -0.04 2.70 2.73 3dklB1 PRO 421 HA 0.03 0.09 0.41 -0.51 4.44 4.46 3dklB1 PRO 421 HB2 0.02 0.05 0.00 -0.04 2.28 2.30 3dklB1 PRO 421 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 3dklB1 PRO 421 HG2 0.01 0.01 0.02 -0.04 2.03 2.04 3dklB1 PRO 421 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 3dklB1 PRO 421 HD2 0.01 0.14 -0.00 -0.04 3.68 3.79 3dklB1 PRO 421 HD3 0.01 0.24 -0.08 -0.04 3.65 3.78 3dklB1 ASN 422 H 0.01 0.07 -0.37 -0.55 8.53 7.70 3dklB1 ASN 422 HA 0.01 0.15 0.58 -0.75 4.76 4.76 3dklB1 ASN 422 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.75 3dklB1 ASN 422 HB3 0.00 0.13 0.02 -0.04 2.79 2.91 3dklB1 ASN 422 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 3dklB1 ASN 422 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 3dklB1 LYS 423 H 0.02 0.36 -0.24 -0.55 8.42 7.99 3dklB1 LYS 423 HA 0.01 0.21 0.83 -0.75 4.32 4.62 3dklB1 LYS 423 HB2 0.01 0.08 0.08 -0.04 1.87 2.01 3dklB1 LYS 423 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 3dklB1 LYS 423 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 3dklB1 LYS 423 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.32 3dklB1 LYS 423 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 3dklB1 LYS 423 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3dklB1 LYS 423 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 3dklB1 LYS 423 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3dklB1 ARG 424 H 0.04 0.29 -0.43 -0.55 8.46 7.81 3dklB1 ARG 424 HA 0.10 0.05 0.49 -0.75 4.34 4.23 3dklB1 ARG 424 HB2 0.06 -0.04 0.16 -0.04 1.90 2.04 3dklB1 ARG 424 HB3 0.05 0.01 0.07 -0.04 1.80 1.89 3dklB1 ARG 424 HG2 0.12 0.20 0.00 -0.04 1.67 1.95 3dklB1 ARG 424 HG3 0.18 -0.02 0.22 -0.04 1.67 2.01 3dklB1 ARG 424 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 3dklB1 ARG 424 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 3dklB1 SER 425 H 0.18 0.41 0.35 -0.55 8.46 8.86 3dklB1 SER 425 HA 0.15 0.18 0.83 -0.75 4.49 4.90 3dklB1 SER 425 HB2 0.22 -0.04 0.12 -0.04 3.95 4.21 3dklB1 SER 425 HB3 0.10 0.06 0.02 -0.04 3.93 4.07 3dklB1 LYS 426 H 0.28 0.07 0.10 -0.55 8.42 8.31 3dklB1 LYS 426 HA -0.02 0.11 0.53 -0.75 4.32 4.18 3dklB1 LYS 426 HB2 -0.47 -0.03 -0.01 -0.04 1.87 1.31 3dklB1 LYS 426 HB3 -0.21 -0.01 -0.05 -0.04 1.79 1.48 3dklB1 LYS 426 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 3dklB1 LYS 426 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 3dklB1 LYS 426 HD2 -0.53 -0.06 -0.13 -0.04 1.69 0.93 3dklB1 LYS 426 HD3 -0.20 -0.01 -0.11 -0.04 1.68 1.31 3dklB1 LYS 426 HE2 0.03 -0.05 -0.20 -0.04 2.99 2.73 3dklB1 LYS 426 HE3 -0.07 -0.16 -0.15 -0.04 2.99 2.57 3dklB1 LYS 427 H -0.08 0.09 0.14 -0.55 8.42 8.02 3dklB1 LYS 427 HA 0.09 0.42 0.82 -0.75 4.32 4.90 3dklB1 LYS 427 HB2 -0.13 -0.08 0.12 -0.04 1.87 1.74 3dklB1 LYS 427 HB3 -0.07 -0.03 -0.06 -0.04 1.79 1.59 3dklB1 LYS 427 HG2 -0.39 0.08 -0.29 -0.04 1.46 0.83 3dklB1 LYS 427 HG3 -0.37 0.04 -0.10 -0.04 1.46 0.99 3dklB1 LYS 427 HD2 -0.30 -0.05 -0.03 -0.04 1.69 1.26 3dklB1 LYS 427 HD3 -0.42 0.02 -0.08 -0.04 1.68 1.16 3dklB1 LYS 427 HE2 -2.41 0.02 -0.10 -0.04 2.99 0.46 3dklB1 LYS 427 HE3 -0.65 0.02 -0.05 -0.04 2.99 2.27 3dklB1 GLY 428 H 0.13 0.66 0.41 -0.55 8.43 9.09 3dklB1 GLY 428 HA2 0.13 0.08 0.38 -0.51 4.01 4.10 3dklB1 GLY 428 HA3 -0.03 -0.07 0.38 -0.51 4.01 3.78 3dklB1 ARG 429 H -0.38 0.09 0.10 -0.55 8.46 7.72 3dklB1 ARG 429 HA -0.78 0.09 0.46 -0.75 4.34 3.35 3dklB1 ARG 429 HB2 -0.41 -0.07 0.11 -0.04 1.90 1.48 3dklB1 ARG 429 HB3 -0.43 0.10 0.00 -0.04 1.80 1.43 3dklB1 ARG 429 HG2 -1.27 0.04 -0.04 -0.04 1.67 0.36 3dklB1 ARG 429 HG3 -1.59 -0.06 -0.02 -0.04 1.67 -0.04 3dklB1 ARG 429 HD2 -0.71 0.02 -0.06 -0.04 3.22 2.43 3dklB1 ARG 429 HD3 -0.61 0.01 -0.04 -0.04 3.22 2.54 3dklB1 LEU 430 H 0.11 0.15 0.16 -0.55 8.37 8.24 3dklB1 LEU 430 HA -0.06 0.41 0.98 -0.75 4.35 4.93 3dklB1 LEU 430 HB2 0.00 -0.06 -0.07 -0.04 1.64 1.47 3dklB1 LEU 430 HB3 -0.11 0.02 -0.05 -0.04 1.64 1.47 3dklB1 LEU 430 HG -0.02 0.15 -0.17 -0.04 1.64 1.56 3dklB1 LEU 430 HD13 -0.70 -0.02 -0.14 -0.04 0.93 0.03 3dklB1 LEU 430 HD23 -0.18 -0.02 -0.32 -0.04 0.89 0.33 3dklB1 SER 431 H -0.01 0.50 0.30 -0.55 8.46 8.70 3dklB1 SER 431 HA -0.05 0.10 0.54 -0.75 4.49 4.33 3dklB1 SER 431 HB2 -0.11 0.05 0.05 -0.04 3.95 3.90 3dklB1 SER 431 HB3 0.02 0.08 -0.09 -0.04 3.93 3.90 3dklB1 LEU 432 H -0.20 0.07 0.19 -0.55 8.37 7.89 3dklB1 LEU 432 HA -0.03 0.27 1.04 -0.75 4.35 4.87 3dklB1 LEU 432 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.55 3dklB1 LEU 432 HB3 -0.07 -0.14 0.08 -0.04 1.64 1.46 3dklB1 LEU 432 HG 0.19 0.05 -0.15 -0.04 1.64 1.70 3dklB1 LEU 432 HD13 0.06 0.04 -0.09 -0.04 0.93 0.90 3dklB1 LEU 432 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 3dklB1 HIS 433 H 0.08 0.57 0.38 -0.55 8.41 8.90 3dklB1 HIS 433 HA 0.04 0.22 0.93 -0.75 4.63 5.07 3dklB1 HIS 433 HB2 -0.14 -0.08 -0.09 -0.04 3.26 2.91 3dklB1 HIS 433 HB3 0.08 0.32 0.00 -0.04 3.20 3.56 3dklB1 HIS 433 HD2 -0.12 0.04 -0.33 -0.04 6.97 6.51 3dklB1 HIS 433 HE1 0.01 0.01 -0.21 -0.04 7.75 7.52 3dklB1 ARG 434 H 0.11 0.20 0.18 -0.55 8.46 8.39 3dklB1 ARG 434 HA -0.16 0.34 0.86 -0.75 4.34 4.63 3dklB1 ARG 434 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 3dklB1 ARG 434 HB3 -0.05 0.08 0.00 -0.04 1.80 1.79 3dklB1 ARG 434 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 3dklB1 ARG 434 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 3dklB1 ARG 434 HD2 -0.28 0.00 -0.02 -0.04 3.22 2.89 3dklB1 ARG 434 HD3 -0.50 0.09 -0.03 -0.04 3.22 2.74 3dklB1 THR 435 H -0.03 0.60 0.12 -0.55 8.28 8.42 3dklB1 THR 435 HA 0.26 0.22 0.68 -0.75 4.39 4.79 3dklB1 THR 435 HB 0.11 0.03 0.07 -0.04 4.32 4.49 3dklB1 THR 435 HG23 0.10 0.04 -0.33 -0.04 1.22 0.99 3dklB1 PRO 436 HA -0.02 0.14 0.47 -0.51 4.44 4.51 3dklB1 PRO 436 HB2 -0.03 -0.00 0.05 -0.04 2.28 2.25 3dklB1 PRO 436 HB3 -0.05 0.05 0.11 -0.04 2.02 2.09 3dklB1 PRO 436 HG2 -0.09 0.03 0.08 -0.04 2.03 2.01 3dklB1 PRO 436 HG3 -0.13 0.11 0.08 -0.04 2.03 2.06 3dklB1 PRO 436 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 3dklB1 PRO 436 HD3 -0.01 0.18 0.18 -0.04 3.65 3.97 3dklB1 ALA 437 H 0.00 0.04 -0.28 -0.55 8.40 7.62 3dklB1 ALA 437 HA -0.02 0.17 0.56 -0.75 4.34 4.30 3dklB1 ALA 437 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 3dklB1 GLY 438 H -0.03 0.57 -0.49 -0.55 8.43 7.93 3dklB1 GLY 438 HA2 -0.10 0.07 0.30 -0.51 4.01 3.76 3dklB1 GLY 438 HA3 -0.08 0.07 0.34 -0.51 4.01 3.84 3dklB1 ASN 439 H -0.05 -0.13 -0.20 -0.55 8.53 7.60 3dklB1 ASN 439 HA -0.11 0.26 0.84 -0.75 4.76 5.01 3dklB1 ASN 439 HB2 0.02 -0.08 -0.00 -0.04 2.88 2.78 3dklB1 ASN 439 HB3 0.07 -0.02 0.19 -0.04 2.79 2.99 3dklB1 ASN 439 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 3dklB1 ASN 439 HD22 0.03 0.09 0.03 -0.04 7.74 7.85 3dklB1 PHE 440 H 0.21 0.18 0.20 -0.55 8.34 8.37 3dklB1 PHE 440 HA 0.04 0.40 1.01 -0.75 4.62 5.31 3dklB1 PHE 440 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 3dklB1 PHE 440 HB3 0.02 -0.02 -0.00 -0.04 3.06 3.01 3dklB1 PHE 440 HD2 0.04 -0.06 -0.01 -0.04 7.28 7.21 3dklB1 PHE 440 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 3dklB1 PHE 440 HZ -0.06 0.02 -0.00 -0.04 7.32 7.24 3dklB1 VAL 441 H 0.12 0.68 0.33 -0.55 8.24 8.83 3dklB1 VAL 441 HA 0.03 0.14 0.62 -0.75 4.13 4.17 3dklB1 VAL 441 HB -0.03 0.03 -0.17 -0.04 2.12 1.90 3dklB1 VAL 441 HG13 -0.35 0.00 -0.23 -0.04 0.97 0.35 3dklB1 VAL 441 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.64 3dklB1 THR 442 H -0.02 0.24 0.14 -0.55 8.28 8.09 3dklB1 THR 442 HA -0.00 0.28 1.13 -0.75 4.39 5.04 3dklB1 THR 442 HB -0.04 0.12 0.21 -0.04 4.32 4.56 3dklB1 THR 442 HG23 -0.11 -0.01 -0.18 -0.04 1.22 0.88 3dklB1 LEU 443 H 0.03 0.66 0.30 -0.55 8.37 8.81 3dklB1 LEU 443 HA -0.11 0.15 0.68 -0.75 4.35 4.32 3dklB1 LEU 443 HB2 0.03 -0.06 0.04 -0.04 1.64 1.61 3dklB1 LEU 443 HB3 -0.09 -0.05 -0.13 -0.04 1.64 1.33 3dklB1 LEU 443 HG -0.33 0.06 -0.24 -0.04 1.64 1.08 3dklB1 LEU 443 HD13 -0.40 -0.00 -0.30 -0.04 0.93 0.19 3dklB1 LEU 443 HD23 -0.42 0.02 -0.17 -0.04 0.89 0.28 3dklB1 GLU 444 H -0.08 0.16 0.19 -0.55 8.60 8.32 3dklB1 GLU 444 HA -0.10 0.23 0.76 -0.75 4.29 4.42 3dklB1 GLU 444 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.03 3dklB1 GLU 444 HB3 -0.09 0.24 0.23 -0.04 1.99 2.33 3dklB1 GLU 444 HG2 -0.13 0.01 -0.16 -0.04 2.34 2.03 3dklB1 GLU 444 HG3 -0.09 0.07 -0.08 -0.04 2.34 2.20 3dklB1 GLU 445 H -0.09 0.67 0.28 -0.55 8.60 8.92 3dklB1 GLU 445 HA -0.07 -0.07 0.34 -0.75 4.29 3.73 3dklB1 GLU 445 HB2 -0.06 0.09 -0.17 -0.04 2.09 1.92 3dklB1 GLU 445 HB3 -0.04 0.00 0.16 -0.04 1.99 2.07 3dklB1 GLU 445 HG2 -0.05 -0.03 -0.07 -0.04 2.34 2.16 3dklB1 GLU 445 HG3 -0.07 0.00 -0.08 -0.04 2.34 2.15 3dklB1 GLY 446 H -0.13 0.73 -0.16 -0.55 8.43 8.33 3dklB1 GLY 446 HA2 -0.14 -0.01 0.21 -0.51 4.01 3.56 3dklB1 GLY 446 HA3 -0.13 0.09 0.36 -0.51 4.01 3.82 3dklB1 LYS 447 H -0.07 0.61 -0.48 -0.55 8.42 7.93 3dklB1 LYS 447 HA -0.04 0.06 0.19 -0.75 4.32 3.78 3dklB1 LYS 447 HB2 -0.06 0.11 0.05 -0.04 1.87 1.94 3dklB1 LYS 447 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.64 3dklB1 LYS 447 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 3dklB1 LYS 447 HG3 -0.05 0.12 -0.01 -0.04 1.46 1.49 3dklB1 LYS 447 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 3dklB1 LYS 447 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 3dklB1 LYS 447 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3dklB1 LYS 447 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 3dklB1 GLY 448 H -0.02 0.11 -0.45 -0.55 8.43 7.52 3dklB1 GLY 448 HA2 -0.10 0.06 0.35 -0.51 4.01 3.81 3dklB1 GLY 448 HA3 0.11 0.03 0.11 -0.51 4.01 3.75 3dklB1 ASP 449 H -0.02 0.53 -0.32 -0.55 8.40 8.05 3dklB1 ASP 449 HA 0.01 0.04 0.28 -0.75 4.63 4.21 3dklB1 ASP 449 HB2 -0.03 0.11 0.06 -0.04 2.71 2.81 3dklB1 ASP 449 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 3dklB1 LEU 450 H -0.02 0.36 -0.35 -0.55 8.37 7.82 3dklB1 LEU 450 HA -0.01 0.07 0.46 -0.75 4.35 4.12 3dklB1 LEU 450 HB2 -0.01 0.10 0.05 -0.04 1.64 1.75 3dklB1 LEU 450 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.65 3dklB1 LEU 450 HG -0.02 -0.02 0.04 -0.04 1.64 1.61 3dklB1 LEU 450 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3dklB1 LEU 450 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 3dklB1 GLU 451 H -0.00 0.48 -0.41 -0.55 8.60 8.13 3dklB1 GLU 451 HA 0.02 0.15 0.28 -0.75 4.29 3.98 3dklB1 GLU 451 HB2 -0.01 0.22 -0.21 -0.04 2.09 2.05 3dklB1 GLU 451 HB3 0.00 -0.08 0.11 -0.04 1.99 1.99 3dklB1 GLU 451 HG2 0.01 0.24 -0.19 -0.04 2.34 2.35 3dklB1 GLU 451 HG3 0.00 -0.03 -0.11 -0.04 2.34 2.16 3dklB1 GLU 452 H -0.01 0.08 -0.51 -0.55 8.60 7.61 3dklB1 GLU 452 HA -0.08 0.12 0.37 -0.75 4.29 3.95 3dklB1 GLU 452 HB2 -0.02 -0.02 -0.07 -0.04 2.09 1.94 3dklB1 GLU 452 HB3 -0.16 -0.01 0.08 -0.04 1.99 1.86 3dklB1 GLU 452 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.29 3dklB1 GLU 452 HG3 -0.02 0.02 -0.16 -0.04 2.34 2.14 3dklB1 TYR 453 H 0.01 0.10 -0.50 -0.55 8.29 7.35 3dklB1 TYR 453 HA -0.06 0.22 0.81 -0.75 4.56 4.77 3dklB1 TYR 453 HB2 -0.51 -0.06 -0.13 -0.04 3.06 2.32 3dklB1 TYR 453 HB3 -0.17 0.04 0.06 -0.04 2.98 2.86 3dklB1 TYR 453 HD2 -0.10 0.09 -0.15 -0.04 7.15 6.95 3dklB1 TYR 453 HE2 -0.04 -0.04 -0.09 -0.04 6.85 6.63 3dklB1 GLY 454 H 0.02 0.28 -0.25 -0.55 8.43 7.93 3dklB1 GLY 454 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 3dklB1 GLY 454 HA3 0.10 0.05 0.43 -0.51 4.01 4.08 3dklB1 GLN 455 H 0.11 0.13 0.18 -0.55 8.47 8.34 3dklB1 GLN 455 HA 0.11 0.08 0.49 -0.75 4.36 4.28 3dklB1 GLN 455 HB2 0.05 -0.07 0.10 -0.04 2.15 2.20 3dklB1 GLN 455 HB3 0.02 0.13 -0.07 -0.04 2.02 2.07 3dklB1 GLN 455 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 3dklB1 GLN 455 HG3 0.03 -0.05 0.08 -0.04 2.39 2.41 3dklB1 GLN 455 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 3dklB1 GLN 455 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 3dklB1 ASP 456 H 0.03 0.06 0.14 -0.55 8.40 8.09 3dklB1 ASP 456 HA -0.52 0.13 0.56 -0.75 4.63 4.04 3dklB1 ASP 456 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.74 3dklB1 ASP 456 HB3 -0.07 0.06 0.13 -0.04 2.70 2.78 3dklB1 LEU 457 H -0.23 0.62 0.38 -0.55 8.37 8.59 3dklB1 LEU 457 HA -0.15 0.17 0.75 -0.75 4.35 4.37 3dklB1 LEU 457 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.46 3dklB1 LEU 457 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 3dklB1 LEU 457 HG -0.03 0.18 -0.03 -0.04 1.64 1.72 3dklB1 LEU 457 HD13 0.28 -0.02 -0.17 -0.04 0.93 0.98 3dklB1 LEU 457 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 3dklB1 LEU 458 H -0.16 -0.11 -0.10 -0.55 8.37 7.46 3dklB1 LEU 458 HA -0.12 0.22 0.34 -0.75 4.35 4.04 3dklB1 LEU 458 HB2 -0.05 -0.04 -0.17 -0.04 1.64 1.34 3dklB1 LEU 458 HB3 -0.02 -0.04 -0.37 -0.04 1.64 1.17 3dklB1 LEU 458 HG -0.09 -0.18 -0.05 -0.04 1.64 1.28 3dklB1 LEU 458 HD13 -0.01 0.01 -0.27 -0.04 0.93 0.62 3dklB1 LEU 458 HD23 -0.08 0.05 -0.33 -0.04 0.89 0.49 3dklB1 HIS 459 H 0.07 0.61 0.20 -0.55 8.41 8.74 3dklB1 HIS 459 HA 0.02 0.14 0.69 -0.75 4.63 4.73 3dklB1 HIS 459 HB2 0.07 0.02 0.00 -0.04 3.26 3.32 3dklB1 HIS 459 HB3 0.04 0.07 -0.08 -0.04 3.20 3.18 3dklB1 HIS 459 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.90 3dklB1 HIS 459 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 3dklB1 THR 460 H 0.11 0.16 0.06 -0.55 8.28 8.06 3dklB1 THR 460 HA 0.09 0.09 0.64 -0.75 4.39 4.46 3dklB1 THR 460 HB 0.06 0.03 0.11 -0.04 4.32 4.47 3dklB1 THR 460 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.08 3dklB1 VAL 461 H 0.12 0.59 0.51 -0.55 8.24 8.91 3dklB1 VAL 461 HA 0.07 0.19 0.98 -0.75 4.13 4.61 3dklB1 VAL 461 HB 0.11 0.00 0.16 -0.04 2.12 2.34 3dklB1 VAL 461 HG13 0.17 0.03 -0.10 -0.04 0.97 1.04 3dklB1 VAL 461 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 3dklB1 PHE 462 H 0.18 0.38 0.33 -0.55 8.34 8.68 3dklB1 PHE 462 HA -0.00 0.37 0.98 -0.75 4.62 5.21 3dklB1 PHE 462 HB2 -0.01 0.03 -0.15 -0.04 3.15 2.98 3dklB1 PHE 462 HB3 0.00 -0.13 0.07 -0.04 3.06 2.97 3dklB1 PHE 462 HD2 -0.01 -0.01 -0.31 -0.04 7.28 6.91 3dklB1 PHE 462 HE2 -0.01 0.05 -0.27 -0.04 7.38 7.11 3dklB1 PHE 462 HZ 0.01 0.17 -0.01 -0.04 7.32 7.45 3dklB1 LYS 463 H -0.47 0.69 0.25 -0.55 8.42 8.33 3dklB1 LYS 463 HA -0.01 0.29 0.96 -0.75 4.32 4.80 3dklB1 LYS 463 HB2 -0.01 -0.01 -0.22 -0.04 1.87 1.59 3dklB1 LYS 463 HB3 -0.09 0.03 0.02 -0.04 1.79 1.71 3dklB1 LYS 463 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.27 3dklB1 LYS 463 HG3 0.00 -0.03 0.09 -0.04 1.46 1.47 3dklB1 LYS 463 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3dklB1 LYS 463 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 3dklB1 LYS 463 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 3dklB1 LYS 463 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 3dklB1 ASN 464 H -0.09 0.41 0.31 -0.55 8.53 8.62 3dklB1 ASN 464 HA -0.14 0.19 0.45 -0.75 4.76 4.51 3dklB1 ASN 464 HB2 -0.13 0.09 -0.12 -0.04 2.88 2.68 3dklB1 ASN 464 HB3 -0.18 0.04 0.10 -0.04 2.79 2.71 3dklB1 ASN 464 HD21 -0.06 0.00 -0.06 -0.04 7.03 6.87 3dklB1 ASN 464 HD22 -0.07 0.05 -0.08 -0.04 7.74 7.59 3dklB1 GLY 465 H -0.71 0.09 -0.09 -0.55 8.43 7.17 3dklB1 GLY 465 HA2 -0.04 0.06 0.40 -0.51 4.01 3.91 3dklB1 GLY 465 HA3 0.09 0.14 0.48 -0.51 4.01 4.21 3dklB1 LYS 466 H -0.58 0.40 -0.30 -0.55 8.42 7.39 3dklB1 LYS 466 HA -0.14 0.14 0.98 -0.75 4.32 4.55 3dklB1 LYS 466 HB2 -0.17 0.05 -0.00 -0.04 1.87 1.71 3dklB1 LYS 466 HB3 -0.10 0.07 -0.04 -0.04 1.79 1.68 3dklB1 LYS 466 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.28 3dklB1 LYS 466 HG3 -0.08 0.13 -0.17 -0.04 1.46 1.29 3dklB1 LYS 466 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 3dklB1 LYS 466 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.57 3dklB1 LYS 466 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3dklB1 LYS 466 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.92 3dklB1 VAL 467 H -0.06 0.18 0.15 -0.55 8.24 7.96 3dklB1 VAL 467 HA 0.05 0.20 0.91 -0.75 4.13 4.54 3dklB1 VAL 467 HB -0.00 -0.01 0.16 -0.04 2.12 2.22 3dklB1 VAL 467 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3dklB1 VAL 467 HG23 0.11 -0.01 -0.06 -0.04 0.95 0.95 3dklB1 THR 468 H 0.01 0.61 0.04 -0.55 8.28 8.39 3dklB1 THR 468 HA -0.05 0.16 0.54 -0.75 4.39 4.29 3dklB1 THR 468 HB -0.02 0.00 -0.03 -0.04 4.32 4.24 3dklB1 THR 468 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.90 3dklB1 LYS 469 H -0.02 0.24 0.12 -0.55 8.42 8.21 3dklB1 LYS 469 HA -0.14 0.08 0.58 -0.75 4.32 4.09 3dklB1 LYS 469 HB2 -0.07 0.16 -0.12 -0.04 1.87 1.80 3dklB1 LYS 469 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 3dklB1 LYS 469 HG2 -0.29 -0.04 -0.14 -0.04 1.46 0.94 3dklB1 LYS 469 HG3 -0.36 -0.06 0.09 -0.04 1.46 1.08 3dklB1 LYS 469 HD2 -0.19 0.02 0.05 -0.04 1.69 1.52 3dklB1 LYS 469 HD3 -0.16 -0.00 -0.03 -0.04 1.68 1.44 3dklB1 LYS 469 HE2 -0.50 -0.01 0.00 -0.04 2.99 2.44 3dklB1 LYS 469 HE3 -1.17 -0.00 -0.03 -0.04 2.99 1.75 3dklB1 SER 470 H -0.37 0.30 0.20 -0.55 8.46 8.05 3dklB1 SER 470 HA -0.11 0.11 0.78 -0.75 4.49 4.52 3dklB1 SER 470 HB2 -0.12 -0.01 -0.04 -0.04 3.95 3.73 3dklB1 SER 470 HB3 -0.06 0.09 -0.09 -0.04 3.93 3.84 3dklB1 TYR 471 H 0.16 0.25 0.24 -0.55 8.29 8.39 3dklB1 TYR 471 HA 0.07 0.14 0.93 -0.75 4.56 4.95 3dklB1 TYR 471 HB2 0.19 -0.07 0.08 -0.04 3.06 3.21 3dklB1 TYR 471 HB3 0.11 0.06 0.08 -0.04 2.98 3.18 3dklB1 TYR 471 HD2 0.08 -0.03 0.02 -0.04 7.15 7.18 3dklB1 TYR 471 HE2 0.01 0.05 -0.04 -0.04 6.85 6.82 3dklB1 SER 472 H 0.17 0.06 0.18 -0.55 8.46 8.33 3dklB1 SER 472 HA 0.23 0.63 0.85 -0.75 4.49 5.45 3dklB1 SER 472 HB2 0.14 0.18 0.13 -0.04 3.95 4.36 3dklB1 SER 472 HB3 0.10 0.05 0.13 -0.04 3.93 4.18 3dklB1 PHE 473 H 0.37 0.61 -0.06 -0.55 8.34 8.71 3dklB1 PHE 473 HA -0.02 0.03 0.40 -0.75 4.62 4.28 3dklB1 PHE 473 HB2 0.11 -0.05 -0.04 -0.04 3.15 3.13 3dklB1 PHE 473 HB3 0.02 0.02 -0.09 -0.04 3.06 2.97 3dklB1 PHE 473 HD2 -0.24 -0.03 -0.09 -0.04 7.28 6.88 3dklB1 PHE 473 HE2 -0.42 0.11 -0.14 -0.04 7.38 6.88 3dklB1 PHE 473 HZ -0.35 0.18 -0.29 -0.04 7.32 6.82 3dklB1 ASP 474 H 0.14 0.18 -0.12 -0.55 8.40 8.04 3dklB1 ASP 474 HA -0.02 0.17 0.54 -0.75 4.63 4.56 3dklB1 ASP 474 HB2 0.06 -0.01 0.07 -0.04 2.71 2.78 3dklB1 ASP 474 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 3dklB1 GLU 475 H 0.08 0.10 -0.19 -0.55 8.60 8.04 3dklB1 GLU 475 HA 0.04 0.06 0.42 -0.75 4.29 4.06 3dklB1 GLU 475 HB2 0.19 0.06 0.10 -0.04 2.09 2.40 3dklB1 GLU 475 HB3 0.15 0.05 0.07 -0.04 1.99 2.23 3dklB1 GLU 475 HG2 0.10 0.04 0.06 -0.04 2.34 2.49 3dklB1 GLU 475 HG3 0.11 -0.11 0.12 -0.04 2.34 2.42 3dklB1 ILE 476 H -0.03 0.39 -0.20 -0.55 8.25 7.86 3dklB1 ILE 476 HA -0.09 0.18 0.29 -0.75 4.18 3.81 3dklB1 ILE 476 HB -0.45 0.07 0.07 -0.04 1.89 1.55 3dklB1 ILE 476 HG12 -0.01 -0.03 -0.26 -0.04 1.49 1.14 3dklB1 ILE 476 HG13 0.10 0.08 -0.09 -0.04 1.21 1.26 3dklB1 ILE 476 HG23 -0.39 -0.01 -0.20 -0.04 0.93 0.29 3dklB1 ILE 476 HD13 0.13 -0.05 -0.12 -0.04 0.88 0.80 3dklB1 ARG 477 H -0.33 0.44 -0.20 -0.55 8.46 7.82 3dklB1 ARG 477 HA -0.33 0.15 0.43 -0.75 4.34 3.84 3dklB1 ARG 477 HB2 -0.20 -0.02 0.20 -0.04 1.90 1.84 3dklB1 ARG 477 HB3 -0.19 -0.02 0.01 -0.04 1.80 1.55 3dklB1 ARG 477 HG2 -0.41 0.25 0.13 -0.04 1.67 1.61 3dklB1 ARG 477 HG3 -0.81 -0.02 0.10 -0.04 1.67 0.90 3dklB1 ARG 477 HD2 -0.05 -0.17 -0.07 -0.04 3.22 2.89 3dklB1 ARG 477 HD3 -0.10 -0.07 -0.01 -0.04 3.22 2.99 3dklB1 LYS 478 H -0.10 0.38 -0.13 -0.55 8.42 8.03 3dklB1 LYS 478 HA -0.07 0.02 0.46 -0.75 4.32 3.98 3dklB1 LYS 478 HB2 -0.03 -0.07 0.11 -0.04 1.87 1.84 3dklB1 LYS 478 HB3 -0.02 0.07 0.21 -0.04 1.79 2.01 3dklB1 LYS 478 HG2 0.00 0.05 -0.14 -0.04 1.46 1.34 3dklB1 LYS 478 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 3dklB1 LYS 478 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 3dklB1 LYS 478 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3dklB1 LYS 478 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3dklB1 LYS 478 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 3dklB1 ASN 479 H -0.04 0.63 -0.13 -0.55 8.53 8.44 3dklB1 ASN 479 HA -0.06 -0.04 0.40 -0.75 4.76 4.30 3dklB1 ASN 479 HB2 0.02 0.10 0.11 -0.04 2.88 3.07 3dklB1 ASN 479 HB3 0.10 -0.08 -0.50 -0.04 2.79 2.27 3dklB1 ASN 479 HD21 0.19 -0.17 -0.07 -0.04 7.03 6.93 3dklB1 ASN 479 HD22 0.09 0.52 -0.01 -0.04 7.74 8.30 3dklB1 ALA 480 H -0.12 0.30 -0.42 -0.55 8.40 7.62 3dklB1 ALA 480 HA -0.07 0.13 0.57 -0.75 4.34 4.21 3dklB1 ALA 480 HB3 -0.15 -0.05 0.09 -0.04 1.41 1.26 3dklB1 GLN 481 H -0.10 0.30 -0.33 -0.55 8.47 7.79 3dklB1 GLN 481 HA -0.12 -0.06 0.41 -0.75 4.36 3.84 3dklB1 GLN 481 HB2 -0.07 0.08 0.05 -0.04 2.15 2.17 3dklB1 GLN 481 HB3 -0.07 0.08 -0.02 -0.04 2.02 1.97 3dklB1 GLN 481 HG2 -0.09 -0.10 0.07 -0.04 2.40 2.23 3dklB1 GLN 481 HG3 -0.10 0.19 0.16 -0.04 2.39 2.61 3dklB1 GLN 481 HE21 -0.04 -0.09 0.02 -0.04 6.97 6.81 3dklB1 GLN 481 HE22 -0.06 -0.03 0.00 -0.04 7.69 7.55 3dklB1 LEU 482 H -0.09 0.03 0.14 -0.55 8.37 7.91 3dklB1 LEU 482 HA -0.05 0.11 0.55 -0.75 4.35 4.21 3dklB1 LEU 482 HB2 -0.06 0.06 0.04 -0.04 1.64 1.64 3dklB1 LEU 482 HB3 -0.04 -0.16 0.10 -0.04 1.64 1.50 3dklB1 LEU 482 HG -0.11 0.05 0.06 -0.04 1.64 1.60 3dklB1 LEU 482 HD13 -0.06 -0.04 -0.11 -0.04 0.93 0.68 3dklB1 LEU 482 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.80 3dklB1 ASN 483 H -0.03 0.08 0.12 -0.55 8.53 8.15 3dklB1 ASN 483 HA -0.03 0.16 0.60 -0.75 4.76 4.74 3dklB1 ASN 483 HB2 -0.02 -0.08 0.11 -0.04 2.88 2.85 3dklB1 ASN 483 HB3 -0.02 -0.01 0.00 -0.04 2.79 2.72 3dklB1 ASN 483 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 3dklB1 ASN 483 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 3dklB1 ILE 484 H -0.03 0.00 -0.19 -0.55 8.25 7.48 3dklB1 ILE 484 HA -0.02 0.10 0.17 -0.75 4.18 3.68 3dklB1 ILE 484 HB -0.03 0.02 -0.01 -0.04 1.89 1.83 3dklB1 ILE 484 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.39 3dklB1 ILE 484 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.14 3dklB1 ILE 484 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 3dklB1 ILE 484 HD13 -0.02 0.02 0.04 -0.04 0.88 0.88