============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 2 1.040 7.507 43.276 38.206 -99.200 -91.000 TRP6 2 1.020 7.366 41.032 38.946 -99.200 -91.000 PHE 20 1.000 27.976 56.673 36.253 -99.200 -91.000 TYR 24 0.840 26.244 46.921 49.359 -99.200 -91.000 TRP 28 1.040 13.018 40.027 48.915 -99.200 -91.000 TRP6 28 1.020 11.927 39.651 46.849 -99.200 -91.000 HIS 29 0.900 10.850 35.746 49.388 -99.200 -91.000 PHE 50 1.000 15.116 52.771 41.314 -99.200 -91.000 HIS 62 0.900 16.053 34.637 26.285 -99.200 -91.000 PHE 68 1.000 13.279 44.178 37.987 -99.200 -91.000 TYR 71 0.840 10.164 49.249 41.810 -99.200 -91.000 TRP 83 1.040 25.390 35.099 43.981 -99.200 -91.000 TRP6 83 1.020 26.631 37.110 43.894 -99.200 -91.000 TYR 90 0.840 38.540 41.285 30.357 -99.200 -91.000 HIS 91 0.900 38.315 36.251 36.346 -99.200 -91.000 HIS 92 0.900 35.503 31.172 33.007 -99.200 -91.000 HIS 94 0.900 40.328 38.192 26.754 -99.200 -91.000 PHE 100 1.000 35.276 28.471 28.191 -99.200 -91.000 TYR 118 0.840 13.436 38.525 25.832 -99.200 -91.000 HIS 120 0.900 19.536 44.095 18.998 -99.200 -91.000 HIS 126 0.900 24.453 45.374 26.702 -99.200 -91.000 PHE 135 1.000 28.680 35.981 36.391 -99.200 -91.000 HIS 137 0.900 23.930 31.019 37.397 -99.200 -91.000 PHE 147 1.000 26.875 41.021 34.744 -99.200 -91.000 TRP 155 1.040 34.243 43.884 23.182 -99.200 -91.000 TRP6 155 1.020 35.835 44.552 24.797 -99.200 -91.000 TYR 169 0.840 25.892 54.110 21.665 -99.200 -91.000 PHE 171 1.000 17.199 47.039 16.955 -99.200 -91.000 TYR 176 0.840 32.832 46.545 15.019 -99.200 -91.000 PHE 178 1.000 27.307 37.314 18.321 -99.200 -91.000 TYR 183 0.840 40.162 39.022 17.031 -99.200 -91.000 TYR 192 0.840 41.743 46.537 16.923 -99.200 -91.000 PHE 203 1.000 43.465 59.064 12.907 -99.200 -91.000 TYR 209 0.840 42.874 55.746 7.710 -99.200 -91.000 PHE 243 1.000 22.741 40.184 17.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idpB1 ASP 449 HA -0.80 -0.04 0.19 -0.75 4.63 3.23 3idpB1 ASP 449 HB2 -0.21 0.00 0.06 -0.04 2.71 2.52 3idpB1 ASP 449 HB3 -0.19 0.03 -0.02 -0.04 2.70 2.48 3idpB1 TRP 450 H -0.07 0.02 0.10 -0.55 7.97 7.47 3idpB1 TRP 450 HA -0.01 0.32 0.48 -0.75 4.62 4.65 3idpB1 TRP 450 HB2 0.34 -0.04 0.03 -0.04 3.23 3.52 3idpB1 TRP 450 HB3 0.25 -0.07 0.09 -0.04 3.23 3.46 3idpB1 TRP 450 HD1 0.19 -0.03 -0.01 -0.04 7.22 7.33 3idpB1 TRP 450 HE1 0.12 0.04 -0.02 -0.04 10.20 10.30 3idpB1 TRP 450 HE3 0.03 0.05 -0.05 -0.04 7.59 7.58 3idpB1 TRP 450 HZ2 0.09 -0.03 -0.03 -0.04 7.44 7.42 3idpB1 TRP 450 HZ3 0.08 -0.02 -0.01 -0.04 7.13 7.13 3idpB1 TRP 450 HH2 0.06 -0.06 -0.02 -0.04 7.19 7.13 3idpB1 GLU 451 H -0.15 0.01 -0.03 -0.55 8.60 7.88 3idpB1 GLU 451 HA -1.00 0.18 0.79 -0.75 4.29 3.50 3idpB1 GLU 451 HB2 -0.36 -0.06 0.07 -0.04 2.09 1.69 3idpB1 GLU 451 HB3 -0.16 -0.02 0.07 -0.04 1.99 1.85 3idpB1 GLU 451 HG2 -0.13 0.04 -0.25 -0.04 2.34 1.97 3idpB1 GLU 451 HG3 -0.27 0.08 0.07 -0.04 2.34 2.18 3idpB1 ILE 452 H -0.36 0.67 0.38 -0.55 8.25 8.38 3idpB1 ILE 452 HA -0.11 0.15 0.56 -0.75 4.18 4.02 3idpB1 ILE 452 HB -0.43 -0.06 0.00 -0.04 1.89 1.37 3idpB1 ILE 452 HG12 -1.53 0.04 -0.07 -0.04 1.49 -0.11 3idpB1 ILE 452 HG13 -0.51 0.08 -0.02 -0.04 1.21 0.72 3idpB1 ILE 452 HG23 -0.56 0.03 -0.16 -0.04 0.93 0.20 3idpB1 ILE 452 HD13 -0.95 -0.03 -0.27 -0.04 0.88 -0.41 3idpB1 PRO 453 HA 0.00 -0.03 0.42 -0.51 4.44 4.32 3idpB1 PRO 453 HB2 0.11 0.03 -0.05 -0.04 2.28 2.33 3idpB1 PRO 453 HB3 0.06 0.00 0.06 -0.04 2.02 2.10 3idpB1 PRO 453 HG2 0.19 0.02 0.06 -0.04 2.03 2.25 3idpB1 PRO 453 HG3 0.09 0.06 0.08 -0.04 2.03 2.21 3idpB1 PRO 453 HD2 0.32 0.04 0.16 -0.04 3.68 4.16 3idpB1 PRO 453 HD3 0.14 0.29 0.23 -0.04 3.65 4.26 3idpB1 ASP 454 H -0.00 0.05 0.15 -0.55 8.40 8.05 3idpB1 ASP 454 HA -0.03 0.04 0.42 -0.75 4.63 4.31 3idpB1 ASP 454 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.78 3idpB1 ASP 454 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 3idpB1 GLY 455 H -0.02 0.19 0.22 -0.55 8.43 8.27 3idpB1 GLY 455 HA2 -0.01 0.02 0.35 -0.51 4.01 3.85 3idpB1 GLY 455 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 3idpB1 GLN 456 H -0.00 -0.02 0.03 -0.55 8.47 7.93 3idpB1 GLN 456 HA 0.08 0.20 0.88 -0.75 4.36 4.77 3idpB1 GLN 456 HB2 0.19 0.04 -0.02 -0.04 2.15 2.32 3idpB1 GLN 456 HB3 0.40 -0.09 -0.01 -0.04 2.02 2.28 3idpB1 GLN 456 HG2 0.10 0.03 -0.14 -0.04 2.40 2.35 3idpB1 GLN 456 HG3 0.10 0.19 -0.48 -0.04 2.39 2.15 3idpB1 GLN 456 HE21 0.14 -0.03 -0.03 -0.04 6.97 7.01 3idpB1 GLN 456 HE22 0.09 0.02 -0.06 -0.04 7.69 7.69 3idpB1 ILE 457 H -0.04 -0.07 0.10 -0.55 8.25 7.68 3idpB1 ILE 457 HA 0.10 0.24 0.52 -0.75 4.18 4.28 3idpB1 ILE 457 HB -0.09 -0.06 0.05 -0.04 1.89 1.75 3idpB1 ILE 457 HG12 -0.34 0.06 -0.11 -0.04 1.49 1.05 3idpB1 ILE 457 HG13 -0.39 -0.06 -0.03 -0.04 1.21 0.69 3idpB1 ILE 457 HG23 -0.04 -0.01 -0.32 -0.04 0.93 0.52 3idpB1 ILE 457 HD13 -0.26 0.00 -0.14 -0.04 0.88 0.44 3idpB1 THR 458 H 0.05 0.61 0.35 -0.55 8.28 8.74 3idpB1 THR 458 HA -0.04 0.13 0.84 -0.75 4.39 4.57 3idpB1 THR 458 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 3idpB1 THR 458 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.89 3idpB1 VAL 459 H -0.10 0.18 0.08 -0.55 8.24 7.85 3idpB1 VAL 459 HA -0.11 0.06 0.74 -0.75 4.13 4.06 3idpB1 VAL 459 HB -0.26 -0.02 0.06 -0.04 2.12 1.85 3idpB1 VAL 459 HG13 -0.62 0.01 -0.17 -0.04 0.97 0.15 3idpB1 VAL 459 HG23 -0.37 -0.01 -0.17 -0.04 0.95 0.36 3idpB1 GLY 460 H -0.03 0.38 0.15 -0.55 8.43 8.39 3idpB1 GLY 460 HA2 -0.03 0.11 0.76 -0.51 4.01 4.34 3idpB1 GLY 460 HA3 -0.05 -0.01 0.41 -0.51 4.01 3.85 3idpB1 GLN 461 H -0.03 0.09 0.18 -0.55 8.47 8.16 3idpB1 GLN 461 HA 0.07 0.08 0.51 -0.75 4.36 4.26 3idpB1 GLN 461 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 3idpB1 GLN 461 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 3idpB1 GLN 461 HG2 0.03 -0.04 0.14 -0.04 2.40 2.48 3idpB1 GLN 461 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 3idpB1 GLN 461 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 3idpB1 GLN 461 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 3idpB1 ARG 462 H 0.08 0.11 0.20 -0.55 8.46 8.29 3idpB1 ARG 462 HA -0.20 0.14 0.76 -0.75 4.34 4.29 3idpB1 ARG 462 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3idpB1 ARG 462 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.81 3idpB1 ARG 462 HG2 -0.17 -0.02 -0.26 -0.04 1.67 1.18 3idpB1 ARG 462 HG3 -0.60 0.08 -0.01 -0.04 1.67 1.10 3idpB1 ARG 462 HD2 -0.12 0.00 -0.06 -0.04 3.22 3.00 3idpB1 ARG 462 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.09 3idpB1 ILE 463 H -0.12 0.75 0.45 -0.55 8.25 8.78 3idpB1 ILE 463 HA 0.05 0.13 0.77 -0.75 4.18 4.37 3idpB1 ILE 463 HB 0.08 0.01 0.04 -0.04 1.89 1.98 3idpB1 ILE 463 HG12 0.12 -0.05 -0.11 -0.04 1.49 1.41 3idpB1 ILE 463 HG13 0.42 0.00 -0.10 -0.04 1.21 1.49 3idpB1 ILE 463 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 3idpB1 ILE 463 HD13 0.15 0.02 -0.12 -0.04 0.88 0.89 3idpB1 GLY 464 H -0.06 0.33 0.35 -0.55 8.43 8.51 3idpB1 GLY 464 HA2 -0.02 0.12 0.63 -0.51 4.01 4.23 3idpB1 GLY 464 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 3idpB1 SER 465 H -0.03 0.17 0.17 -0.55 8.46 8.22 3idpB1 SER 465 HA -0.05 0.20 0.85 -0.75 4.49 4.73 3idpB1 SER 465 HB2 -0.05 0.01 0.27 -0.04 3.95 4.14 3idpB1 SER 465 HB3 -0.08 0.02 -0.04 -0.04 3.93 3.79 3idpB1 GLY 466 H -0.05 0.19 0.21 -0.55 8.43 8.22 3idpB1 GLY 466 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 3idpB1 GLY 466 HA3 -0.07 0.03 0.70 -0.51 4.01 4.16 3idpB1 SER 467 H -0.34 0.17 0.17 -0.55 8.46 7.91 3idpB1 SER 467 HA -0.27 0.05 0.37 -0.75 4.49 3.89 3idpB1 SER 467 HB2 -1.59 0.05 0.11 -0.04 3.95 2.48 3idpB1 SER 467 HB3 -0.76 0.03 0.06 -0.04 3.93 3.22 3idpB1 PHE 468 H -0.29 0.02 -0.49 -0.55 8.34 7.04 3idpB1 PHE 468 HA 0.01 0.16 0.73 -0.75 4.62 4.77 3idpB1 PHE 468 HB2 0.00 0.06 0.06 -0.04 3.15 3.24 3idpB1 PHE 468 HB3 0.01 0.01 0.10 -0.04 3.06 3.13 3idpB1 PHE 468 HD2 0.00 0.10 -0.09 -0.04 7.28 7.25 3idpB1 PHE 468 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 3idpB1 PHE 468 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 3idpB1 GLY 469 H 0.00 0.33 -0.23 -0.55 8.43 7.99 3idpB1 GLY 469 HA2 0.06 0.03 0.26 -0.51 4.01 3.84 3idpB1 GLY 469 HA3 0.07 0.18 0.66 -0.51 4.01 4.41 3idpB1 THR 470 H 0.06 0.62 0.31 -0.55 8.28 8.72 3idpB1 THR 470 HA -0.06 0.12 1.06 -0.75 4.39 4.77 3idpB1 THR 470 HB 0.07 0.01 0.13 -0.04 4.32 4.49 3idpB1 THR 470 HG23 -0.29 0.00 -0.01 -0.04 1.22 0.88 3idpB1 VAL 471 H -0.14 0.83 0.42 -0.55 8.24 8.80 3idpB1 VAL 471 HA 0.05 0.42 1.13 -0.75 4.13 4.97 3idpB1 VAL 471 HB 0.01 -0.13 0.16 -0.04 2.12 2.11 3idpB1 VAL 471 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.89 3idpB1 VAL 471 HG23 0.04 0.01 -0.21 -0.04 0.95 0.74 3idpB1 TYR 472 H 0.23 0.64 0.43 -0.55 8.29 9.04 3idpB1 TYR 472 HA 0.04 0.14 1.11 -0.75 4.56 5.09 3idpB1 TYR 472 HB2 0.01 -0.08 -0.09 -0.04 3.06 2.86 3idpB1 TYR 472 HB3 -0.01 0.15 -0.19 -0.04 2.98 2.89 3idpB1 TYR 472 HD2 0.01 0.12 -0.25 -0.04 7.15 6.99 3idpB1 TYR 472 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.69 3idpB1 LYS 473 H 0.03 0.52 0.25 -0.55 8.42 8.68 3idpB1 LYS 473 HA -0.18 0.18 0.93 -0.75 4.32 4.49 3idpB1 LYS 473 HB2 -0.78 -0.00 0.16 -0.04 1.87 1.20 3idpB1 LYS 473 HB3 -0.29 -0.09 0.23 -0.04 1.79 1.60 3idpB1 LYS 473 HG2 -0.45 -0.04 -0.09 -0.04 1.46 0.84 3idpB1 LYS 473 HG3 -0.87 0.13 0.14 -0.04 1.46 0.82 3idpB1 LYS 473 HD2 -2.44 0.01 0.01 -0.04 1.69 -0.77 3idpB1 LYS 473 HD3 -0.65 -0.04 0.02 -0.04 1.68 0.97 3idpB1 LYS 473 HE2 -0.51 0.02 -0.00 -0.04 2.99 2.46 3idpB1 LYS 473 HE3 -1.23 -0.01 -0.01 -0.04 2.99 1.70 3idpB1 GLY 474 H -0.05 0.62 0.24 -0.55 8.43 8.70 3idpB1 GLY 474 HA2 -0.04 0.05 0.92 -0.51 4.01 4.43 3idpB1 GLY 474 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 3idpB1 LYS 475 H 0.02 0.64 0.27 -0.55 8.42 8.80 3idpB1 LYS 475 HA 0.04 0.23 0.78 -0.75 4.32 4.61 3idpB1 LYS 475 HB2 0.00 -0.02 0.10 -0.04 1.87 1.90 3idpB1 LYS 475 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.69 3idpB1 LYS 475 HG2 -0.04 -0.01 -0.40 -0.04 1.46 0.97 3idpB1 LYS 475 HG3 -0.03 -0.01 -0.10 -0.04 1.46 1.27 3idpB1 LYS 475 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 3idpB1 LYS 475 HD3 -0.03 0.15 -0.09 -0.04 1.68 1.66 3idpB1 LYS 475 HE2 -0.06 0.01 -0.09 -0.04 2.99 2.81 3idpB1 LYS 475 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.85 3idpB1 TRP 476 H 0.13 0.75 -0.08 -0.55 7.97 8.22 3idpB1 TRP 476 HA -0.14 0.04 0.24 -0.75 4.62 4.01 3idpB1 TRP 476 HB2 -0.04 0.04 -0.03 -0.04 3.23 3.16 3idpB1 TRP 476 HB3 -0.01 0.02 -0.06 -0.04 3.23 3.14 3idpB1 TRP 476 HD1 -0.13 0.07 -0.26 -0.04 7.22 6.87 3idpB1 TRP 476 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.04 3idpB1 TRP 476 HE3 0.05 -0.01 -0.17 -0.04 7.59 7.42 3idpB1 TRP 476 HZ2 0.13 0.01 -0.03 -0.04 7.44 7.51 3idpB1 TRP 476 HZ3 0.06 0.07 -0.10 -0.04 7.13 7.11 3idpB1 TRP 476 HH2 0.13 0.09 -0.04 -0.04 7.19 7.33 3idpB1 HIS 477 H -0.65 0.12 0.04 -0.55 8.41 7.37 3idpB1 HIS 477 HA -0.26 -0.03 0.32 -0.75 4.63 3.91 3idpB1 HIS 477 HB2 -0.58 0.19 0.08 -0.04 3.26 2.92 3idpB1 HIS 477 HB3 -0.32 -0.02 0.18 -0.04 3.20 3.00 3idpB1 HIS 477 HD2 -2.81 0.06 -0.15 -0.04 6.97 4.03 3idpB1 HIS 477 HE1 -0.24 -0.01 -0.00 -0.04 7.75 7.46 3idpB1 GLY 478 H -0.05 -0.02 -0.10 -0.55 8.43 7.71 3idpB1 GLY 478 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 3idpB1 GLY 478 HA3 0.03 0.20 0.68 -0.51 4.01 4.40 3idpB1 ASP 479 H 0.06 0.07 0.14 -0.55 8.40 8.13 3idpB1 ASP 479 HA 0.00 0.19 0.52 -0.75 4.63 4.58 3idpB1 ASP 479 HB2 0.16 -0.02 0.16 -0.04 2.71 2.97 3idpB1 ASP 479 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 3idpB1 VAL 480 H 0.07 0.37 0.21 -0.55 8.24 8.35 3idpB1 VAL 480 HA 0.24 0.06 0.65 -0.75 4.13 4.33 3idpB1 VAL 480 HB 0.16 0.15 0.02 -0.04 2.12 2.42 3idpB1 VAL 480 HG13 0.28 0.02 -0.30 -0.04 0.97 0.92 3idpB1 VAL 480 HG23 0.15 -0.05 -0.45 -0.04 0.95 0.55 3idpB1 ALA 481 H 0.20 0.98 0.18 -0.55 8.40 9.22 3idpB1 ALA 481 HA 0.31 0.19 1.03 -0.75 4.34 5.11 3idpB1 ALA 481 HB3 0.28 -0.02 0.04 -0.04 1.41 1.67 3idpB1 VAL 482 H 0.18 0.61 0.31 -0.55 8.24 8.79 3idpB1 VAL 482 HA 0.09 0.35 1.09 -0.75 4.13 4.90 3idpB1 VAL 482 HB 0.16 -0.08 0.01 -0.04 2.12 2.17 3idpB1 VAL 482 HG13 0.04 -0.00 -0.27 -0.04 0.97 0.69 3idpB1 VAL 482 HG23 0.06 0.02 -0.37 -0.04 0.95 0.61 3idpB1 LYS 483 H 0.10 0.74 0.33 -0.55 8.42 9.04 3idpB1 LYS 483 HA 0.11 0.24 1.00 -0.75 4.32 4.91 3idpB1 LYS 483 HB2 0.06 0.01 -0.02 -0.04 1.87 1.89 3idpB1 LYS 483 HB3 0.09 -0.06 0.20 -0.04 1.79 1.98 3idpB1 LYS 483 HG2 0.09 -0.03 -0.16 -0.04 1.46 1.33 3idpB1 LYS 483 HG3 0.07 -0.03 -0.14 -0.04 1.46 1.32 3idpB1 LYS 483 HD2 0.05 0.04 -0.15 -0.04 1.69 1.58 3idpB1 LYS 483 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.52 3idpB1 LYS 483 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 3idpB1 LYS 483 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3idpB1 MET 484 H 0.15 0.73 0.31 -0.55 8.47 9.12 3idpB1 MET 484 HA 0.08 0.33 1.06 -0.75 4.52 5.23 3idpB1 MET 484 HB2 0.24 -0.00 -0.00 -0.04 2.15 2.35 3idpB1 MET 484 HB3 0.07 0.07 -0.28 -0.04 2.03 1.86 3idpB1 MET 484 HG2 0.05 0.03 -0.27 -0.04 2.63 2.40 3idpB1 MET 484 HG3 0.12 -0.03 -0.27 -0.04 2.56 2.33 3idpB1 MET 484 HE3 -0.18 -0.01 -0.15 -0.04 2.10 1.72 3idpB1 LEU 485 H 0.01 0.59 0.16 -0.55 8.37 8.58 3idpB1 LEU 485 HA 0.03 -0.00 0.71 -0.75 4.35 4.34 3idpB1 LEU 485 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 3idpB1 LEU 485 HB3 -0.05 -0.04 0.17 -0.04 1.64 1.68 3idpB1 LEU 485 HG 0.00 0.07 -0.08 -0.04 1.64 1.59 3idpB1 LEU 485 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 3idpB1 LEU 485 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 3idpB1 ASN 486 H 0.04 0.11 0.04 -0.55 8.53 8.17 3idpB1 ASN 486 HA 0.04 0.10 0.20 -0.75 4.76 4.35 3idpB1 ASN 486 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 3idpB1 ASN 486 HB3 0.04 0.01 -0.05 -0.04 2.79 2.75 3idpB1 ASN 486 HD21 0.28 0.02 -0.06 -0.04 7.03 7.22 3idpB1 ASN 486 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.73 3idpB1 VAL 487 H 0.01 0.04 0.02 -0.55 8.24 7.75 3idpB1 VAL 487 HA -0.00 0.04 0.62 -0.75 4.13 4.04 3idpB1 VAL 487 HB -0.00 -0.06 0.14 -0.04 2.12 2.16 3idpB1 VAL 487 HG13 -0.00 0.04 -0.06 -0.04 0.97 0.90 3idpB1 VAL 487 HG23 0.00 -0.01 0.04 -0.04 0.95 0.93 3idpB1 THR 488 H -0.01 0.09 0.15 -0.55 8.28 7.96 3idpB1 THR 488 HA -0.03 0.12 0.52 -0.75 4.39 4.25 3idpB1 THR 488 HB -0.03 -0.08 0.20 -0.04 4.32 4.37 3idpB1 THR 488 HG23 -0.02 0.08 -0.01 -0.04 1.22 1.22 3idpB1 ALA 489 H -0.03 0.11 0.14 -0.55 8.40 8.08 3idpB1 ALA 489 HA -0.02 0.03 0.38 -0.75 4.34 3.98 3idpB1 ALA 489 HB3 -0.01 0.05 0.26 -0.04 1.41 1.67 3idpB1 PRO 490 HA -0.01 0.14 0.35 -0.51 4.44 4.41 3idpB1 PRO 490 HB2 -0.02 0.03 -0.06 -0.04 2.28 2.18 3idpB1 PRO 490 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3idpB1 PRO 490 HG2 -0.06 0.05 0.07 -0.04 2.03 2.04 3idpB1 PRO 490 HG3 -0.07 0.03 0.11 -0.04 2.03 2.07 3idpB1 PRO 490 HD2 -0.02 0.12 0.16 -0.04 3.68 3.89 3idpB1 PRO 490 HD3 -0.03 -0.00 0.28 -0.04 3.65 3.85 3idpB1 THR 491 H 0.01 0.11 0.20 -0.55 8.28 8.04 3idpB1 THR 491 HA 0.01 0.24 0.59 -0.75 4.39 4.47 3idpB1 THR 491 HB 0.02 -0.47 0.15 -0.04 4.32 3.98 3idpB1 THR 491 HG23 0.02 0.05 0.12 -0.04 1.22 1.36 3idpB1 PRO 492 HA 0.01 0.11 0.55 -0.51 4.44 4.60 3idpB1 PRO 492 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 3idpB1 PRO 492 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 3idpB1 PRO 492 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3idpB1 PRO 492 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 3idpB1 PRO 492 HD2 0.01 0.08 0.25 -0.04 3.68 3.97 3idpB1 PRO 492 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 3idpB1 GLN 493 H 0.02 0.03 -0.39 -0.55 8.47 7.57 3idpB1 GLN 493 HA 0.02 0.20 0.69 -0.75 4.36 4.51 3idpB1 GLN 493 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 3idpB1 GLN 493 HB3 0.03 -0.00 0.01 -0.04 2.02 2.02 3idpB1 GLN 493 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.37 3idpB1 GLN 493 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 3idpB1 GLN 493 HE21 0.06 0.03 -0.02 -0.04 6.97 6.99 3idpB1 GLN 493 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.65 3idpB1 GLN 494 H 0.03 0.07 -0.04 -0.55 8.47 7.99 3idpB1 GLN 494 HA 0.07 0.14 0.64 -0.75 4.36 4.45 3idpB1 GLN 494 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 3idpB1 GLN 494 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 3idpB1 GLN 494 HG2 0.08 0.08 0.06 -0.04 2.40 2.58 3idpB1 GLN 494 HG3 0.04 -0.11 0.12 -0.04 2.39 2.40 3idpB1 GLN 494 HE21 0.01 0.03 0.07 -0.04 6.97 7.05 3idpB1 GLN 494 HE22 0.06 0.08 0.09 -0.04 7.69 7.87 3idpB1 LEU 495 H 0.02 0.64 -0.04 -0.55 8.37 8.45 3idpB1 LEU 495 HA 0.05 0.04 0.45 -0.75 4.35 4.14 3idpB1 LEU 495 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 3idpB1 LEU 495 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 3idpB1 LEU 495 HG 0.05 0.01 -0.16 -0.04 1.64 1.50 3idpB1 LEU 495 HD13 0.05 -0.01 0.05 -0.04 0.93 0.99 3idpB1 LEU 495 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3idpB1 GLN 496 H 0.04 0.13 -0.67 -0.55 8.47 7.42 3idpB1 GLN 496 HA 0.02 0.08 0.53 -0.75 4.36 4.23 3idpB1 GLN 496 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 3idpB1 GLN 496 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 3idpB1 GLN 496 HG2 -0.01 0.00 0.00 -0.04 2.40 2.35 3idpB1 GLN 496 HG3 -0.02 -0.00 -0.13 -0.04 2.39 2.19 3idpB1 GLN 496 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 3idpB1 GLN 496 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 3idpB1 ALA 497 H 0.03 0.42 -0.10 -0.55 8.40 8.21 3idpB1 ALA 497 HA -0.03 0.04 0.43 -0.75 4.34 4.02 3idpB1 ALA 497 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3idpB1 PHE 498 H 0.18 0.49 -0.27 -0.55 8.34 8.18 3idpB1 PHE 498 HA -0.04 0.05 0.51 -0.75 4.62 4.38 3idpB1 PHE 498 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 3idpB1 PHE 498 HB3 -0.03 0.11 0.15 -0.04 3.06 3.25 3idpB1 PHE 498 HD2 -0.03 0.04 -0.05 -0.04 7.28 7.19 3idpB1 PHE 498 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.19 3idpB1 PHE 498 HZ 0.13 0.03 0.05 -0.04 7.32 7.49 3idpB1 LYS 499 H 0.11 0.54 -0.06 -0.55 8.42 8.45 3idpB1 LYS 499 HA -0.33 -0.01 0.36 -0.75 4.32 3.59 3idpB1 LYS 499 HB2 -0.01 0.10 0.21 -0.04 1.87 2.13 3idpB1 LYS 499 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.66 3idpB1 LYS 499 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.38 3idpB1 LYS 499 HG3 0.13 -0.00 0.08 -0.04 1.46 1.63 3idpB1 LYS 499 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 3idpB1 LYS 499 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3idpB1 LYS 499 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 3idpB1 LYS 499 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3idpB1 ASN 500 H -0.09 0.50 -0.40 -0.55 8.53 7.99 3idpB1 ASN 500 HA -0.12 0.05 0.56 -0.75 4.76 4.50 3idpB1 ASN 500 HB2 -0.08 0.07 0.12 -0.04 2.88 2.94 3idpB1 ASN 500 HB3 -0.10 -0.04 -0.02 -0.04 2.79 2.60 3idpB1 ASN 500 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.78 3idpB1 ASN 500 HD22 -0.06 -0.04 -0.14 -0.04 7.74 7.45 3idpB1 GLU 501 H -0.17 0.50 -0.06 -0.55 8.60 8.32 3idpB1 GLU 501 HA -0.18 0.05 0.57 -0.75 4.29 3.98 3idpB1 GLU 501 HB2 -0.11 0.09 0.16 -0.04 2.09 2.19 3idpB1 GLU 501 HB3 -0.17 0.04 0.17 -0.04 1.99 1.99 3idpB1 GLU 501 HG2 -0.14 -0.03 -0.09 -0.04 2.34 2.03 3idpB1 GLU 501 HG3 -0.15 -0.04 0.07 -0.04 2.34 2.18 3idpB1 VAL 502 H -0.42 0.63 0.01 -0.55 8.24 7.90 3idpB1 VAL 502 HA -0.51 0.01 0.44 -0.75 4.13 3.32 3idpB1 VAL 502 HB -0.63 0.07 0.05 -0.04 2.12 1.57 3idpB1 VAL 502 HG13 -0.44 -0.01 -0.13 -0.04 0.97 0.36 3idpB1 VAL 502 HG23 -0.71 0.00 -0.00 -0.04 0.95 0.20 3idpB1 GLY 503 H -0.26 0.36 -0.42 -0.55 8.43 7.56 3idpB1 GLY 503 HA2 -0.16 0.01 0.36 -0.51 4.01 3.70 3idpB1 GLY 503 HA3 -0.15 0.07 0.28 -0.51 4.01 3.70 3idpB1 VAL 504 H -0.20 0.34 -0.25 -0.55 8.24 7.57 3idpB1 VAL 504 HA -0.13 0.10 0.53 -0.75 4.13 3.88 3idpB1 VAL 504 HB -0.17 0.08 0.19 -0.04 2.12 2.17 3idpB1 VAL 504 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 3idpB1 VAL 504 HG23 -0.12 0.01 0.03 -0.04 0.95 0.84 3idpB1 LEU 505 H -0.32 0.63 0.01 -0.55 8.37 8.14 3idpB1 LEU 505 HA -0.22 0.03 0.41 -0.75 4.35 3.81 3idpB1 LEU 505 HB2 -0.66 0.08 0.15 -0.04 1.64 1.17 3idpB1 LEU 505 HB3 -0.72 -0.04 0.02 -0.04 1.64 0.86 3idpB1 LEU 505 HG -0.22 0.02 0.04 -0.04 1.64 1.45 3idpB1 LEU 505 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3idpB1 LEU 505 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.74 3idpB1 ARG 506 H -0.50 0.51 -0.23 -0.55 8.46 7.69 3idpB1 ARG 506 HA -0.42 0.07 0.25 -0.75 4.34 3.49 3idpB1 ARG 506 HB2 0.04 -0.06 0.09 -0.04 1.90 1.93 3idpB1 ARG 506 HB3 -0.38 -0.04 0.07 -0.04 1.80 1.41 3idpB1 ARG 506 HG2 -0.18 0.26 0.10 -0.04 1.67 1.80 3idpB1 ARG 506 HG3 -0.06 0.06 -0.20 -0.04 1.67 1.43 3idpB1 ARG 506 HD2 0.16 -0.09 -0.05 -0.04 3.22 3.20 3idpB1 ARG 506 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 3idpB1 LYS 507 H -0.15 0.26 -0.84 -0.55 8.42 7.14 3idpB1 LYS 507 HA 0.00 0.06 0.64 -0.75 4.32 4.27 3idpB1 LYS 507 HB2 -0.07 0.30 0.10 -0.04 1.87 2.16 3idpB1 LYS 507 HB3 -0.04 -0.09 0.09 -0.04 1.79 1.72 3idpB1 LYS 507 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.35 3idpB1 LYS 507 HG3 -0.06 0.15 0.02 -0.04 1.46 1.53 3idpB1 LYS 507 HD2 -0.06 0.03 0.06 -0.04 1.69 1.67 3idpB1 LYS 507 HD3 -0.04 -0.04 0.05 -0.04 1.68 1.60 3idpB1 LYS 507 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.82 3idpB1 LYS 507 HE3 -0.06 0.12 0.02 -0.04 2.99 3.03 3idpB1 THR 508 H -0.05 0.64 -0.16 -0.55 8.28 8.16 3idpB1 THR 508 HA 0.31 0.11 0.81 -0.75 4.39 4.86 3idpB1 THR 508 HB 0.11 -0.11 -0.05 -0.04 4.32 4.23 3idpB1 THR 508 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 3idpB1 ARG 509 H 0.28 0.24 0.06 -0.55 8.46 8.49 3idpB1 ARG 509 HA -0.02 0.15 0.66 -0.75 4.34 4.38 3idpB1 ARG 509 HB2 0.10 -0.01 0.14 -0.04 1.90 2.10 3idpB1 ARG 509 HB3 0.02 -0.06 0.07 -0.04 1.80 1.78 3idpB1 ARG 509 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 3idpB1 ARG 509 HG3 0.04 0.11 -0.39 -0.04 1.67 1.39 3idpB1 ARG 509 HD2 0.11 0.01 -0.06 -0.04 3.22 3.24 3idpB1 ARG 509 HD3 0.08 -0.07 -0.01 -0.04 3.22 3.18 3idpB1 HIS 510 H -0.10 0.40 0.01 -0.55 8.41 8.18 3idpB1 HIS 510 HA -0.29 0.08 0.62 -0.75 4.63 4.29 3idpB1 HIS 510 HB2 -1.70 0.15 -0.26 -0.04 3.26 1.42 3idpB1 HIS 510 HB3 -0.62 -0.02 -0.06 -0.04 3.20 2.45 3idpB1 HIS 510 HD2 -0.31 0.09 0.05 -0.04 6.97 6.75 3idpB1 HIS 510 HE1 -0.08 0.02 -0.10 -0.04 7.75 7.54 3idpB1 VAL 511 H -0.60 0.17 0.13 -0.55 8.24 7.39 3idpB1 VAL 511 HA -0.08 0.11 0.30 -0.75 4.13 3.72 3idpB1 VAL 511 HB -0.19 0.01 0.13 -0.04 2.12 2.02 3idpB1 VAL 511 HG13 -0.23 0.00 -0.02 -0.04 0.97 0.68 3idpB1 VAL 511 HG23 -0.04 0.01 0.03 -0.04 0.95 0.92 3idpB1 ASN 512 H 0.52 0.00 -0.35 -0.55 8.53 8.16 3idpB1 ASN 512 HA 0.07 0.50 0.83 -0.75 4.76 5.41 3idpB1 ASN 512 HB2 0.15 -0.06 0.03 -0.04 2.88 2.95 3idpB1 ASN 512 HB3 0.04 -0.03 0.14 -0.04 2.79 2.91 3idpB1 ASN 512 HD21 0.03 -0.10 0.00 -0.04 7.03 6.93 3idpB1 ASN 512 HD22 0.05 0.53 0.07 -0.04 7.74 8.35 3idpB1 ILE 513 H 0.04 0.51 -0.31 -0.55 8.25 7.94 3idpB1 ILE 513 HA 0.01 0.09 0.93 -0.75 4.18 4.45 3idpB1 ILE 513 HB -0.04 0.03 0.05 -0.04 1.89 1.88 3idpB1 ILE 513 HG12 -0.18 -0.15 -0.17 -0.04 1.49 0.95 3idpB1 ILE 513 HG13 0.02 0.04 -0.09 -0.04 1.21 1.14 3idpB1 ILE 513 HG23 -0.02 0.06 -0.10 -0.04 0.93 0.84 3idpB1 ILE 513 HD13 -0.04 0.07 -0.17 -0.04 0.88 0.70 3idpB1 LEU 514 H -0.01 0.52 0.10 -0.55 8.37 8.44 3idpB1 LEU 514 HA -0.04 -0.04 0.28 -0.75 4.35 3.80 3idpB1 LEU 514 HB2 -0.07 0.04 -0.03 -0.04 1.64 1.54 3idpB1 LEU 514 HB3 -0.13 -0.02 0.00 -0.04 1.64 1.45 3idpB1 LEU 514 HG -0.10 0.04 -0.21 -0.04 1.64 1.32 3idpB1 LEU 514 HD13 -0.15 0.00 -0.11 -0.04 0.93 0.63 3idpB1 LEU 514 HD23 -0.28 -0.01 -0.14 -0.04 0.89 0.42 3idpB1 LEU 515 H -0.05 0.03 0.12 -0.55 8.37 7.92 3idpB1 LEU 515 HA -0.02 0.22 0.57 -0.75 4.35 4.37 3idpB1 LEU 515 HB2 -0.02 0.03 0.11 -0.04 1.64 1.71 3idpB1 LEU 515 HB3 -0.02 -0.17 0.20 -0.04 1.64 1.61 3idpB1 LEU 515 HG -0.05 0.10 -0.25 -0.04 1.64 1.40 3idpB1 LEU 515 HD13 -0.04 0.02 0.04 -0.04 0.93 0.90 3idpB1 LEU 515 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 3idpB1 PHE 516 H 0.08 0.33 0.27 -0.55 8.34 8.46 3idpB1 PHE 516 HA -0.10 0.02 0.74 -0.75 4.62 4.53 3idpB1 PHE 516 HB2 -0.14 -0.05 0.09 -0.04 3.15 3.02 3idpB1 PHE 516 HB3 -0.19 0.17 0.15 -0.04 3.06 3.15 3idpB1 PHE 516 HD2 -0.29 0.03 -0.11 -0.04 7.28 6.87 3idpB1 PHE 516 HE2 -0.29 -0.01 -0.12 -0.04 7.38 6.92 3idpB1 PHE 516 HZ 0.21 -0.06 -0.12 -0.04 7.32 7.31 3idpB1 MET 517 H -0.49 0.67 0.49 -0.55 8.47 8.59 3idpB1 MET 517 HA -0.34 0.21 0.93 -0.75 4.52 4.56 3idpB1 MET 517 HB2 -0.07 -0.01 -0.18 -0.04 2.15 1.85 3idpB1 MET 517 HB3 0.19 -0.01 -0.06 -0.04 2.03 2.10 3idpB1 MET 517 HG2 0.03 0.02 -0.10 -0.04 2.63 2.55 3idpB1 MET 517 HG3 -0.04 0.00 -0.29 -0.04 2.56 2.19 3idpB1 MET 517 HE3 0.31 0.02 -0.07 -0.04 2.10 2.32 3idpB1 GLY 518 H -1.15 0.31 0.33 -0.55 8.43 7.37 3idpB1 GLY 518 HA2 -0.40 0.02 0.36 -0.51 4.01 3.48 3idpB1 GLY 518 HA3 -0.30 0.19 0.69 -0.51 4.01 4.07 3idpB1 TYR 519 H -0.19 0.69 0.43 -0.55 8.29 8.67 3idpB1 TYR 519 HA 0.03 0.19 1.09 -0.75 4.56 5.12 3idpB1 TYR 519 HB2 0.32 0.09 0.25 -0.04 3.06 3.68 3idpB1 TYR 519 HB3 0.23 -0.04 -0.02 -0.04 2.98 3.11 3idpB1 TYR 519 HD2 0.35 0.03 -0.21 -0.04 7.15 7.28 3idpB1 TYR 519 HE2 0.20 -0.02 -0.12 -0.04 6.85 6.86 3idpB1 SER 520 H 0.33 0.55 0.44 -0.55 8.46 9.24 3idpB1 SER 520 HA -0.01 0.15 0.87 -0.75 4.49 4.74 3idpB1 SER 520 HB2 -0.14 0.05 -0.16 -0.04 3.95 3.66 3idpB1 SER 520 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 3idpB1 THR 521 H 0.03 -0.00 0.19 -0.55 8.28 7.95 3idpB1 THR 521 HA -0.06 0.14 0.72 -0.75 4.39 4.44 3idpB1 THR 521 HB 0.01 0.01 -0.06 -0.04 4.32 4.24 3idpB1 THR 521 HG23 0.15 0.00 -0.14 -0.04 1.22 1.18 3idpB1 LYS 522 H -0.01 -0.00 0.14 -0.55 8.42 8.00 3idpB1 LYS 522 HA -0.03 0.24 0.75 -0.75 4.32 4.53 3idpB1 LYS 522 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 3idpB1 LYS 522 HB3 -0.01 0.05 0.01 -0.04 1.79 1.79 3idpB1 LYS 522 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.42 3idpB1 LYS 522 HG3 -0.01 0.13 -0.13 -0.04 1.46 1.41 3idpB1 LYS 522 HD2 0.01 -0.16 -0.23 -0.04 1.69 1.27 3idpB1 LYS 522 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3idpB1 LYS 522 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3idpB1 LYS 522 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 3idpB1 PRO 523 HA -0.02 0.05 0.40 -0.51 4.44 4.35 3idpB1 PRO 523 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 3idpB1 PRO 523 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 3idpB1 PRO 523 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 3idpB1 PRO 523 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 3idpB1 PRO 523 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 3idpB1 PRO 523 HD3 -0.03 0.08 0.37 -0.04 3.65 4.03 3idpB1 GLN 524 H -0.04 0.20 -0.25 -0.55 8.47 7.82 3idpB1 GLN 524 HA -0.07 0.19 0.83 -0.75 4.36 4.56 3idpB1 GLN 524 HB2 -0.05 0.15 0.04 -0.04 2.15 2.25 3idpB1 GLN 524 HB3 -0.04 0.02 -0.09 -0.04 2.02 1.86 3idpB1 GLN 524 HG2 -0.04 -0.15 -0.13 -0.04 2.40 2.04 3idpB1 GLN 524 HG3 -0.03 0.02 -0.23 -0.04 2.39 2.10 3idpB1 GLN 524 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.80 3idpB1 GLN 524 HE22 0.00 -0.05 -0.27 -0.04 7.69 7.33 3idpB1 LEU 525 H -0.16 0.09 0.16 -0.55 8.37 7.92 3idpB1 LEU 525 HA -0.35 0.26 0.61 -0.75 4.35 4.12 3idpB1 LEU 525 HB2 -0.33 -0.10 0.16 -0.04 1.64 1.33 3idpB1 LEU 525 HB3 -1.35 0.04 0.09 -0.04 1.64 0.38 3idpB1 LEU 525 HG -0.27 -0.02 0.15 -0.04 1.64 1.46 3idpB1 LEU 525 HD13 -0.46 -0.01 0.00 -0.04 0.93 0.42 3idpB1 LEU 525 HD23 -0.45 0.02 0.09 -0.04 0.89 0.50 3idpB1 ALA 526 H 0.09 0.47 0.40 -0.55 8.40 8.81 3idpB1 ALA 526 HA 0.13 0.37 0.85 -0.75 4.34 4.94 3idpB1 ALA 526 HB3 0.03 -0.01 -0.18 -0.04 1.41 1.20 3idpB1 ILE 527 H 0.16 0.58 0.34 -0.55 8.25 8.78 3idpB1 ILE 527 HA 0.22 0.19 1.08 -0.75 4.18 4.92 3idpB1 ILE 527 HB 0.12 -0.04 0.20 -0.04 1.89 2.14 3idpB1 ILE 527 HG12 0.07 0.04 0.00 -0.04 1.49 1.56 3idpB1 ILE 527 HG13 0.32 -0.08 -0.26 -0.04 1.21 1.16 3idpB1 ILE 527 HG23 0.16 0.01 -0.16 -0.04 0.93 0.90 3idpB1 ILE 527 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 3idpB1 VAL 528 H -0.05 0.78 0.41 -0.55 8.24 8.83 3idpB1 VAL 528 HA 0.01 0.31 1.09 -0.75 4.13 4.78 3idpB1 VAL 528 HB -0.28 0.04 0.05 -0.04 2.12 1.90 3idpB1 VAL 528 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 3idpB1 VAL 528 HG23 -0.18 -0.03 -0.23 -0.04 0.95 0.47 3idpB1 THR 529 H 0.04 0.67 0.39 -0.55 8.28 8.84 3idpB1 THR 529 HA -0.06 0.10 0.99 -0.75 4.39 4.67 3idpB1 THR 529 HB -0.03 0.12 -0.07 -0.04 4.32 4.30 3idpB1 THR 529 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.91 3idpB1 GLN 530 H -0.01 0.55 0.25 -0.55 8.47 8.71 3idpB1 GLN 530 HA 0.10 0.12 0.45 -0.75 4.36 4.29 3idpB1 GLN 530 HB2 0.04 0.05 0.10 -0.04 2.15 2.30 3idpB1 GLN 530 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 3idpB1 GLN 530 HG2 -0.08 -0.11 0.04 -0.04 2.40 2.20 3idpB1 GLN 530 HG3 -0.15 -0.02 -0.47 -0.04 2.39 1.71 3idpB1 GLN 530 HE21 0.06 -0.00 -0.03 -0.04 6.97 6.95 3idpB1 GLN 530 HE22 0.01 0.09 -0.05 -0.04 7.69 7.70 3idpB1 TRP 531 H 0.24 0.33 0.11 -0.55 7.97 8.10 3idpB1 TRP 531 HA -0.04 0.15 0.79 -0.75 4.62 4.77 3idpB1 TRP 531 HB2 0.03 0.02 -0.39 -0.04 3.23 2.85 3idpB1 TRP 531 HB3 0.03 0.01 -0.14 -0.04 3.23 3.09 3idpB1 TRP 531 HD1 0.07 -0.05 -0.29 -0.04 7.22 6.91 3idpB1 TRP 531 HE1 0.07 -0.06 -0.20 -0.04 10.20 9.97 3idpB1 TRP 531 HE3 0.00 0.05 -0.13 -0.04 7.59 7.47 3idpB1 TRP 531 HZ2 0.05 -0.03 -0.02 -0.04 7.44 7.41 3idpB1 TRP 531 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 3idpB1 TRP 531 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.13 3idpB1 CYS 532 H -1.30 0.21 0.00 -0.55 8.50 6.87 3idpB1 CYS 532 HA -0.45 0.17 0.98 -0.75 4.58 4.54 3idpB1 CYS 532 HB2 -0.95 -0.02 -0.05 -0.04 2.97 1.91 3idpB1 CYS 532 HB3 -0.36 0.04 -0.18 -0.04 2.97 2.41 3idpB1 GLU 533 H 0.18 0.16 0.10 -0.55 8.60 8.49 3idpB1 GLU 533 HA 0.18 0.15 0.77 -0.75 4.29 4.63 3idpB1 GLU 533 HB2 0.28 0.03 0.12 -0.04 2.09 2.47 3idpB1 GLU 533 HB3 0.20 -0.04 0.03 -0.04 1.99 2.14 3idpB1 GLU 533 HG2 0.18 0.01 0.03 -0.04 2.34 2.53 3idpB1 GLU 533 HG3 0.19 -0.03 0.10 -0.04 2.34 2.55 3idpB1 GLY 534 H 0.16 0.23 0.20 -0.55 8.43 8.46 3idpB1 GLY 534 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3idpB1 GLY 534 HA3 -0.01 0.26 0.93 -0.51 4.01 4.67 3idpB1 SER 535 H -0.44 0.35 0.24 -0.55 8.46 8.07 3idpB1 SER 535 HA -0.57 0.17 0.65 -0.75 4.49 3.98 3idpB1 SER 535 HB2 -0.34 -0.06 0.10 -0.04 3.95 3.61 3idpB1 SER 535 HB3 -0.30 0.12 -0.03 -0.04 3.93 3.68 3idpB1 SER 536 H -0.26 0.13 0.16 -0.55 8.46 7.95 3idpB1 SER 536 HA -0.29 0.17 0.56 -0.75 4.49 4.17 3idpB1 SER 536 HB2 -0.06 0.11 0.19 -0.04 3.95 4.15 3idpB1 SER 536 HB3 -0.13 0.12 0.12 -0.04 3.93 4.00 3idpB1 LEU 537 H -0.01 0.83 0.40 -0.55 8.37 9.04 3idpB1 LEU 537 HA 0.11 0.06 0.44 -0.75 4.35 4.20 3idpB1 LEU 537 HB2 0.00 0.08 0.15 -0.04 1.64 1.84 3idpB1 LEU 537 HB3 0.06 0.10 0.26 -0.04 1.64 2.01 3idpB1 LEU 537 HG 0.04 -0.04 -0.15 -0.04 1.64 1.45 3idpB1 LEU 537 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 3idpB1 LEU 537 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3idpB1 TYR 538 H 0.19 0.26 -0.36 -0.55 8.29 7.84 3idpB1 TYR 538 HA 0.16 0.12 0.31 -0.75 4.56 4.41 3idpB1 TYR 538 HB2 0.10 -0.15 -0.25 -0.04 3.06 2.72 3idpB1 TYR 538 HB3 0.07 -0.02 -0.07 -0.04 2.98 2.93 3idpB1 TYR 538 HD2 0.28 -0.04 -0.21 -0.04 7.15 7.13 3idpB1 TYR 538 HE2 0.18 0.04 -0.08 -0.04 6.85 6.95 3idpB1 HIS 539 H 0.25 0.11 -0.31 -0.55 8.41 7.92 3idpB1 HIS 539 HA 0.04 0.07 0.38 -0.75 4.63 4.37 3idpB1 HIS 539 HB2 0.03 -0.05 0.10 -0.04 3.26 3.30 3idpB1 HIS 539 HB3 -0.15 0.16 0.07 -0.04 3.20 3.23 3idpB1 HIS 539 HD2 -0.32 0.02 -0.14 -0.04 6.97 6.48 3idpB1 HIS 539 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.74 3idpB1 HIS 540 H 0.10 0.39 -0.26 -0.55 8.41 8.10 3idpB1 HIS 540 HA -0.09 -0.01 0.33 -0.75 4.63 4.11 3idpB1 HIS 540 HB2 0.09 0.09 0.11 -0.04 3.26 3.52 3idpB1 HIS 540 HB3 0.09 0.04 -0.05 -0.04 3.20 3.23 3idpB1 HIS 540 HD2 -0.01 0.11 -0.19 -0.04 6.97 6.83 3idpB1 HIS 540 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 3idpB1 LEU 541 H -0.12 0.43 -0.15 -0.55 8.37 7.98 3idpB1 LEU 541 HA -0.16 0.17 0.41 -0.75 4.35 4.01 3idpB1 LEU 541 HB2 -0.87 -0.06 0.07 -0.04 1.64 0.74 3idpB1 LEU 541 HB3 -0.62 0.13 -0.05 -0.04 1.64 1.06 3idpB1 LEU 541 HG -0.01 0.04 0.04 -0.04 1.64 1.66 3idpB1 LEU 541 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3idpB1 LEU 541 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 3idpB1 HIS 542 H -0.35 0.32 -0.13 -0.55 8.41 7.71 3idpB1 HIS 542 HA -0.15 0.28 0.79 -0.75 4.63 4.80 3idpB1 HIS 542 HB2 -0.81 0.02 0.00 -0.04 3.26 2.43 3idpB1 HIS 542 HB3 -0.27 -0.03 0.09 -0.04 3.20 2.94 3idpB1 HIS 542 HD2 -0.61 -0.14 -0.01 -0.04 6.97 6.17 3idpB1 HIS 542 HE1 -0.01 0.07 -0.50 -0.04 7.75 7.26 3idpB1 ILE 543 H -0.23 0.21 0.01 -0.55 8.25 7.70 3idpB1 ILE 543 HA -0.09 0.25 1.07 -0.75 4.18 4.66 3idpB1 ILE 543 HB -0.43 -0.01 0.19 -0.04 1.89 1.61 3idpB1 ILE 543 HG12 0.03 0.04 0.01 -0.04 1.49 1.54 3idpB1 ILE 543 HG13 -0.04 -0.01 -0.53 -0.04 1.21 0.58 3idpB1 ILE 543 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3idpB1 ILE 543 HD13 0.30 -0.03 -0.06 -0.04 0.88 1.04 3idpB1 ILE 544 H -0.35 0.44 0.22 -0.55 8.25 8.01 3idpB1 ILE 544 HA -0.13 0.23 0.87 -0.75 4.18 4.40 3idpB1 ILE 544 HB -0.10 0.01 0.12 -0.04 1.89 1.87 3idpB1 ILE 544 HG12 -0.36 0.12 0.00 -0.04 1.49 1.21 3idpB1 ILE 544 HG13 -0.12 -0.01 -0.08 -0.04 1.21 0.96 3idpB1 ILE 544 HG23 -0.17 -0.01 -0.06 -0.04 0.93 0.65 3idpB1 ILE 544 HD13 -0.15 -0.02 -0.06 -0.04 0.88 0.60 3idpB1 GLU 545 H -0.15 -0.04 -0.34 -0.55 8.60 7.53 3idpB1 GLU 545 HA -0.12 0.24 0.27 -0.75 4.29 3.92 3idpB1 GLU 545 HB2 -0.07 0.00 -0.21 -0.04 2.09 1.77 3idpB1 GLU 545 HB3 -0.07 -0.00 0.08 -0.04 1.99 1.96 3idpB1 GLU 545 HG2 -0.07 0.13 -0.16 -0.04 2.34 2.20 3idpB1 GLU 545 HG3 -0.07 0.00 -0.41 -0.04 2.34 1.83 3idpB1 THR 546 H -0.12 0.26 -0.12 -0.55 8.28 7.75 3idpB1 THR 546 HA -0.21 0.01 0.47 -0.75 4.39 3.90 3idpB1 THR 546 HB -0.51 -0.05 -0.05 -0.04 4.32 3.67 3idpB1 THR 546 HG23 -0.76 -0.02 -0.14 -0.04 1.22 0.25 3idpB1 LYS 547 H -0.26 0.12 0.11 -0.55 8.42 7.83 3idpB1 LYS 547 HA -0.17 0.23 0.95 -0.75 4.32 4.57 3idpB1 LYS 547 HB2 -0.11 -0.04 0.17 -0.04 1.87 1.84 3idpB1 LYS 547 HB3 -0.08 -0.04 0.06 -0.04 1.79 1.69 3idpB1 LYS 547 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.33 3idpB1 LYS 547 HG3 -0.10 0.17 -0.17 -0.04 1.46 1.32 3idpB1 LYS 547 HD2 -0.08 0.03 0.03 -0.04 1.69 1.62 3idpB1 LYS 547 HD3 -0.06 -0.09 0.01 -0.04 1.68 1.50 3idpB1 LYS 547 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3idpB1 LYS 547 HE3 -0.07 0.17 -0.00 -0.04 2.99 3.05 3idpB1 PHE 548 H -0.17 0.23 -0.04 -0.55 8.34 7.81 3idpB1 PHE 548 HA -0.06 0.04 0.57 -0.75 4.62 4.41 3idpB1 PHE 548 HB2 -0.07 0.04 -0.01 -0.04 3.15 3.07 3idpB1 PHE 548 HB3 -0.07 -0.06 0.01 -0.04 3.06 2.91 3idpB1 PHE 548 HD2 -0.10 0.03 -0.03 -0.04 7.28 7.14 3idpB1 PHE 548 HE2 -0.21 0.03 -0.08 -0.04 7.38 7.09 3idpB1 PHE 548 HZ -0.66 -0.05 -0.07 -0.04 7.32 6.49 3idpB1 GLU 549 H 0.10 0.08 0.17 -0.55 8.60 8.41 3idpB1 GLU 549 HA 0.02 0.20 0.66 -0.75 4.29 4.43 3idpB1 GLU 549 HB2 0.03 -0.07 0.11 -0.04 2.09 2.12 3idpB1 GLU 549 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 3idpB1 GLU 549 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 3idpB1 GLU 549 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 3idpB1 MET 550 H 0.01 0.20 0.16 -0.55 8.47 8.29 3idpB1 MET 550 HA 0.00 0.14 0.31 -0.75 4.52 4.21 3idpB1 MET 550 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 3idpB1 MET 550 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.10 3idpB1 MET 550 HG2 -0.01 0.30 0.02 -0.04 2.63 2.90 3idpB1 MET 550 HG3 -0.01 -0.05 -0.08 -0.04 2.56 2.38 3idpB1 MET 550 HE3 -0.02 0.01 -0.18 -0.04 2.10 1.87 3idpB1 ILE 551 H 0.00 0.10 -0.11 -0.55 8.25 7.70 3idpB1 ILE 551 HA -0.01 0.12 0.36 -0.75 4.18 3.89 3idpB1 ILE 551 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 3idpB1 ILE 551 HG12 -0.00 0.04 0.05 -0.04 1.49 1.53 3idpB1 ILE 551 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 3idpB1 ILE 551 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.74 3idpB1 ILE 551 HD13 -0.00 0.03 0.01 -0.04 0.88 0.87 3idpB1 LYS 552 H -0.00 0.15 -0.45 -0.55 8.42 7.57 3idpB1 LYS 552 HA -0.06 0.13 0.65 -0.75 4.32 4.29 3idpB1 LYS 552 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 3idpB1 LYS 552 HB3 0.03 0.08 0.09 -0.04 1.79 1.95 3idpB1 LYS 552 HG2 -0.31 0.01 -0.14 -0.04 1.46 0.97 3idpB1 LYS 552 HG3 -0.19 -0.03 0.02 -0.04 1.46 1.22 3idpB1 LYS 552 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 3idpB1 LYS 552 HD3 0.15 -0.04 0.02 -0.04 1.68 1.77 3idpB1 LYS 552 HE2 -0.18 -0.04 -0.01 -0.04 2.99 2.73 3idpB1 LYS 552 HE3 -0.12 -0.02 0.04 -0.04 2.99 2.84 3idpB1 LEU 553 H -0.03 0.44 -0.06 -0.55 8.37 8.17 3idpB1 LEU 553 HA -0.18 0.03 0.45 -0.75 4.35 3.89 3idpB1 LEU 553 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 3idpB1 LEU 553 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.47 3idpB1 LEU 553 HG 0.05 0.08 -0.14 -0.04 1.64 1.59 3idpB1 LEU 553 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 3idpB1 LEU 553 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3idpB1 ILE 554 H -0.03 0.51 -0.21 -0.55 8.25 7.96 3idpB1 ILE 554 HA -0.01 0.02 0.41 -0.75 4.18 3.85 3idpB1 ILE 554 HB -0.01 0.10 0.08 -0.04 1.89 2.01 3idpB1 ILE 554 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 3idpB1 ILE 554 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 3idpB1 ILE 554 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3idpB1 ILE 554 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 3idpB1 ASP 555 H -0.04 0.30 -0.31 -0.55 8.40 7.80 3idpB1 ASP 555 HA -0.01 0.00 0.45 -0.75 4.63 4.31 3idpB1 ASP 555 HB2 -0.03 0.14 0.21 -0.04 2.71 2.99 3idpB1 ASP 555 HB3 -0.07 0.12 0.18 -0.04 2.70 2.89 3idpB1 ILE 556 H -0.11 0.57 -0.21 -0.55 8.25 7.95 3idpB1 ILE 556 HA -0.07 0.02 0.41 -0.75 4.18 3.78 3idpB1 ILE 556 HB -0.17 0.13 0.12 -0.04 1.89 1.93 3idpB1 ILE 556 HG12 -0.27 -0.01 -0.06 -0.04 1.49 1.11 3idpB1 ILE 556 HG13 -0.28 0.25 0.04 -0.04 1.21 1.17 3idpB1 ILE 556 HG23 -0.12 -0.03 -0.14 -0.04 0.93 0.61 3idpB1 ILE 556 HD13 -0.79 -0.03 -0.09 -0.04 0.88 -0.07 3idpB1 ALA 557 H -0.02 0.52 -0.16 -0.55 8.40 8.19 3idpB1 ALA 557 HA 0.12 -0.02 0.38 -0.75 4.34 4.07 3idpB1 ALA 557 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 3idpB1 ARG 558 H 0.05 0.59 -0.20 -0.55 8.46 8.35 3idpB1 ARG 558 HA 0.09 -0.00 0.43 -0.75 4.34 4.10 3idpB1 ARG 558 HB2 0.04 0.14 0.08 -0.04 1.90 2.11 3idpB1 ARG 558 HB3 0.02 0.07 0.10 -0.04 1.80 1.96 3idpB1 ARG 558 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.54 3idpB1 ARG 558 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.60 3idpB1 ARG 558 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 3idpB1 ARG 558 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 3idpB1 GLN 559 H 0.03 0.61 -0.08 -0.55 8.47 8.48 3idpB1 GLN 559 HA 0.03 -0.01 0.39 -0.75 4.36 4.01 3idpB1 GLN 559 HB2 0.01 0.14 0.18 -0.04 2.15 2.44 3idpB1 GLN 559 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 3idpB1 GLN 559 HG2 0.01 -0.07 0.07 -0.04 2.40 2.37 3idpB1 GLN 559 HG3 0.00 0.24 0.14 -0.04 2.39 2.73 3idpB1 GLN 559 HE21 -0.03 0.31 0.05 -0.04 6.97 7.25 3idpB1 GLN 559 HE22 -0.03 0.04 -0.12 -0.04 7.69 7.53 3idpB1 THR 560 H 0.08 0.54 -0.20 -0.55 8.28 8.15 3idpB1 THR 560 HA 0.02 0.01 0.41 -0.75 4.39 4.09 3idpB1 THR 560 HB 0.33 0.11 0.09 -0.04 4.32 4.81 3idpB1 THR 560 HG23 0.17 -0.03 -0.09 -0.04 1.22 1.23 3idpB1 ALA 561 H 0.10 0.55 -0.21 -0.55 8.40 8.30 3idpB1 ALA 561 HA -0.42 -0.05 0.50 -0.75 4.34 3.61 3idpB1 ALA 561 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 3idpB1 GLN 562 H -0.02 0.66 -0.04 -0.55 8.47 8.53 3idpB1 GLN 562 HA -0.03 -0.01 0.45 -0.75 4.36 4.01 3idpB1 GLN 562 HB2 0.07 0.08 0.12 -0.04 2.15 2.39 3idpB1 GLN 562 HB3 0.12 -0.06 0.05 -0.04 2.02 2.09 3idpB1 GLN 562 HG2 0.02 0.35 0.07 -0.04 2.40 2.80 3idpB1 GLN 562 HG3 0.04 -0.08 0.01 -0.04 2.39 2.33 3idpB1 GLN 562 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 3idpB1 GLN 562 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 3idpB1 GLY 563 H -0.09 0.64 -0.14 -0.55 8.43 8.29 3idpB1 GLY 563 HA2 -0.39 -0.06 0.31 -0.51 4.01 3.36 3idpB1 GLY 563 HA3 -0.14 0.13 0.26 -0.51 4.01 3.75 3idpB1 MET 564 H -0.38 0.74 0.04 -0.55 8.47 8.33 3idpB1 MET 564 HA -0.47 -0.01 0.47 -0.75 4.52 3.75 3idpB1 MET 564 HB2 -1.56 0.05 0.17 -0.04 2.15 0.77 3idpB1 MET 564 HB3 -2.24 -0.08 0.00 -0.04 2.03 -0.33 3idpB1 MET 564 HG2 -0.35 0.21 0.02 -0.04 2.63 2.47 3idpB1 MET 564 HG3 -0.48 -0.03 -0.03 -0.04 2.56 1.97 3idpB1 MET 564 HE3 -0.10 -0.03 0.05 -0.04 2.10 1.98 3idpB1 ASP 565 H -0.52 0.78 -0.08 -0.55 8.40 8.04 3idpB1 ASP 565 HA -0.21 -0.13 0.43 -0.75 4.63 3.97 3idpB1 ASP 565 HB2 -0.11 0.10 0.09 -0.04 2.71 2.75 3idpB1 ASP 565 HB3 -0.11 0.20 0.15 -0.04 2.70 2.90 3idpB1 TYR 566 H -0.15 0.50 -0.23 -0.55 8.29 7.86 3idpB1 TYR 566 HA -0.13 -0.00 0.41 -0.75 4.56 4.08 3idpB1 TYR 566 HB2 -0.50 -0.00 0.10 -0.04 3.06 2.62 3idpB1 TYR 566 HB3 -0.45 0.15 0.16 -0.04 2.98 2.80 3idpB1 TYR 566 HD2 -0.04 -0.01 -0.09 -0.04 7.15 6.96 3idpB1 TYR 566 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3idpB1 LEU 567 H -0.06 0.52 -0.01 -0.55 8.37 8.27 3idpB1 LEU 567 HA -0.06 0.05 0.37 -0.75 4.35 3.97 3idpB1 LEU 567 HB2 -0.03 0.03 0.17 -0.04 1.64 1.77 3idpB1 LEU 567 HB3 0.07 0.01 -0.02 -0.04 1.64 1.66 3idpB1 LEU 567 HG 0.01 0.15 0.02 -0.04 1.64 1.77 3idpB1 LEU 567 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 3idpB1 LEU 567 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3idpB1 HIS 568 H -0.08 0.57 -0.10 -0.55 8.41 8.26 3idpB1 HIS 568 HA -0.12 0.02 0.43 -0.75 4.63 4.19 3idpB1 HIS 568 HB2 -0.27 0.11 0.18 -0.04 3.26 3.24 3idpB1 HIS 568 HB3 -0.85 -0.09 0.06 -0.04 3.20 2.29 3idpB1 HIS 568 HD2 0.06 0.29 0.03 -0.04 6.97 7.30 3idpB1 HIS 568 HE1 0.48 0.15 0.18 -0.04 7.75 8.52 3idpB1 ALA 569 H -0.13 0.60 -0.07 -0.55 8.40 8.25 3idpB1 ALA 569 HA -0.11 -0.04 0.53 -0.75 4.34 3.96 3idpB1 ALA 569 HB3 -0.15 0.02 0.14 -0.04 1.41 1.38 3idpB1 LYS 570 H -0.22 0.46 -0.24 -0.55 8.42 7.87 3idpB1 LYS 570 HA -0.11 0.11 0.81 -0.75 4.32 4.37 3idpB1 LYS 570 HB2 -0.16 -0.00 0.08 -0.04 1.87 1.75 3idpB1 LYS 570 HB3 -0.13 -0.02 0.17 -0.04 1.79 1.78 3idpB1 LYS 570 HG2 -0.67 0.16 0.03 -0.04 1.46 0.94 3idpB1 LYS 570 HG3 -0.49 0.00 -0.02 -0.04 1.46 0.92 3idpB1 LYS 570 HD2 -0.19 0.00 -0.01 -0.04 1.69 1.46 3idpB1 LYS 570 HD3 -0.40 -0.08 -0.03 -0.04 1.68 1.13 3idpB1 LYS 570 HE2 -0.11 0.27 0.12 -0.04 2.99 3.24 3idpB1 LYS 570 HE3 -0.07 -0.05 0.08 -0.04 2.99 2.91 3idpB1 SER 571 H -0.01 0.43 -0.59 -0.55 8.46 7.74 3idpB1 SER 571 HA 0.23 0.01 0.31 -0.75 4.49 4.28 3idpB1 SER 571 HB2 0.02 0.13 -0.34 -0.04 3.95 3.72 3idpB1 SER 571 HB3 0.04 -0.09 0.21 -0.04 3.93 4.05 3idpB1 ILE 572 H 0.08 0.74 -0.16 -0.55 8.25 8.36 3idpB1 ILE 572 HA 0.02 0.15 0.90 -0.75 4.18 4.50 3idpB1 ILE 572 HB 0.03 -0.08 -0.01 -0.04 1.89 1.79 3idpB1 ILE 572 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.31 3idpB1 ILE 572 HG13 -0.03 0.24 -0.38 -0.04 1.21 1.00 3idpB1 ILE 572 HG23 -0.03 -0.04 -0.29 -0.04 0.93 0.53 3idpB1 ILE 572 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.72 3idpB1 ILE 573 H 0.02 0.26 0.02 -0.55 8.25 8.00 3idpB1 ILE 573 HA 0.21 0.06 0.74 -0.75 4.18 4.43 3idpB1 ILE 573 HB -0.03 0.07 0.00 -0.04 1.89 1.90 3idpB1 ILE 573 HG12 -0.23 -0.10 -0.25 -0.04 1.49 0.87 3idpB1 ILE 573 HG13 -0.06 0.07 -0.28 -0.04 1.21 0.89 3idpB1 ILE 573 HG23 0.09 -0.04 -0.21 -0.04 0.93 0.74 3idpB1 ILE 573 HD13 -0.21 0.02 -0.15 -0.04 0.88 0.50 3idpB1 HIS 574 H 0.32 0.12 0.05 -0.55 8.41 8.37 3idpB1 HIS 574 HA 0.00 0.18 0.32 -0.75 4.63 4.38 3idpB1 HIS 574 HB2 0.05 0.09 0.05 -0.04 3.26 3.42 3idpB1 HIS 574 HB3 0.10 -0.13 0.08 -0.04 3.20 3.20 3idpB1 HIS 574 HD2 -0.01 0.02 -0.07 -0.04 6.97 6.86 3idpB1 HIS 574 HE1 -0.02 0.07 -0.12 -0.04 7.75 7.64 3idpB1 ARG 575 H 0.20 0.03 -0.10 -0.55 8.46 8.04 3idpB1 ARG 575 HA 0.03 -0.04 0.24 -0.75 4.34 3.81 3idpB1 ARG 575 HB2 -0.18 0.35 -0.39 -0.04 1.90 1.64 3idpB1 ARG 575 HB3 -0.41 0.00 0.02 -0.04 1.80 1.37 3idpB1 ARG 575 HG2 -1.30 -0.06 -0.03 -0.04 1.67 0.24 3idpB1 ARG 575 HG3 -0.23 -0.07 -0.25 -0.04 1.67 1.08 3idpB1 ARG 575 HD2 -0.39 0.05 -0.08 -0.04 3.22 2.76 3idpB1 ARG 575 HD3 -0.62 -0.04 -0.04 -0.04 3.22 2.48 3idpB1 ASP 576 H 0.51 0.03 -0.70 -0.55 8.40 7.70 3idpB1 ASP 576 HA 0.10 0.20 0.68 -0.75 4.63 4.86 3idpB1 ASP 576 HB2 0.06 0.07 -0.34 -0.04 2.71 2.46 3idpB1 ASP 576 HB3 0.21 -0.00 0.02 -0.04 2.70 2.88 3idpB1 LEU 577 H -0.02 0.06 -0.06 -0.55 8.37 7.80 3idpB1 LEU 577 HA -0.49 0.10 0.54 -0.75 4.35 3.74 3idpB1 LEU 577 HB2 -0.25 -0.06 0.08 -0.04 1.64 1.36 3idpB1 LEU 577 HB3 0.05 0.03 0.12 -0.04 1.64 1.80 3idpB1 LEU 577 HG 0.01 0.01 -0.36 -0.04 1.64 1.26 3idpB1 LEU 577 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.73 3idpB1 LEU 577 HD23 0.25 0.00 -0.10 -0.04 0.89 1.00 3idpB1 LYS 578 H -0.28 0.33 0.27 -0.55 8.42 8.19 3idpB1 LYS 578 HA -1.11 0.18 0.47 -0.75 4.32 3.11 3idpB1 LYS 578 HB2 -2.38 -0.05 0.09 -0.04 1.87 -0.51 3idpB1 LYS 578 HB3 -1.09 0.21 -0.19 -0.04 1.79 0.68 3idpB1 LYS 578 HG2 -0.34 0.27 -0.08 -0.04 1.46 1.27 3idpB1 LYS 578 HG3 -0.44 -0.40 -0.17 -0.04 1.46 0.41 3idpB1 LYS 578 HD2 -0.36 -0.06 -0.09 -0.04 1.69 1.14 3idpB1 LYS 578 HD3 -0.83 0.08 -0.04 -0.04 1.68 0.85 3idpB1 LYS 578 HE2 -0.19 0.04 -0.15 -0.04 2.99 2.65 3idpB1 LYS 578 HE3 -0.12 0.03 -0.10 -0.04 2.99 2.76 3idpB1 SER 579 H -0.26 0.26 0.09 -0.55 8.46 8.01 3idpB1 SER 579 HA 0.02 0.15 0.32 -0.75 4.49 4.23 3idpB1 SER 579 HB2 0.18 -0.03 -0.11 -0.04 3.95 3.95 3idpB1 SER 579 HB3 0.29 0.12 0.04 -0.04 3.93 4.34 3idpB1 ASN 580 H -0.23 0.15 -0.29 -0.55 8.53 7.60 3idpB1 ASN 580 HA 0.02 -0.05 0.65 -0.75 4.76 4.63 3idpB1 ASN 580 HB2 -0.31 0.01 0.04 -0.04 2.88 2.58 3idpB1 ASN 580 HB3 -0.22 0.08 -0.04 -0.04 2.79 2.57 3idpB1 ASN 580 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.95 3idpB1 ASN 580 HD22 -0.07 0.01 -0.15 -0.04 7.74 7.49 3idpB1 ASN 581 H -0.11 0.37 -0.26 -0.55 8.53 7.98 3idpB1 ASN 581 HA 0.31 0.10 0.72 -0.75 4.76 5.14 3idpB1 ASN 581 HB2 -0.05 -0.04 0.23 -0.04 2.88 2.98 3idpB1 ASN 581 HB3 0.20 0.23 0.32 -0.04 2.79 3.50 3idpB1 ASN 581 HD21 0.06 -0.09 0.03 -0.04 7.03 6.98 3idpB1 ASN 581 HD22 0.01 0.58 0.20 -0.04 7.74 8.49 3idpB1 ILE 582 H -0.00 0.17 -0.52 -0.55 8.25 7.35 3idpB1 ILE 582 HA 0.11 0.22 0.80 -0.75 4.18 4.55 3idpB1 ILE 582 HB 0.02 -0.03 0.21 -0.04 1.89 2.04 3idpB1 ILE 582 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 3idpB1 ILE 582 HG13 0.00 0.00 -0.27 -0.04 1.21 0.90 3idpB1 ILE 582 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 3idpB1 ILE 582 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 3idpB1 PHE 583 H 0.20 0.69 0.09 -0.55 8.34 8.76 3idpB1 PHE 583 HA -0.18 -0.01 0.47 -0.75 4.62 4.15 3idpB1 PHE 583 HB2 -0.51 0.05 -0.08 -0.04 3.15 2.56 3idpB1 PHE 583 HB3 -0.05 -0.00 -0.03 -0.04 3.06 2.93 3idpB1 PHE 583 HD2 -0.42 -0.02 -0.34 -0.04 7.28 6.46 3idpB1 PHE 583 HE2 -0.22 0.03 -0.47 -0.04 7.38 6.68 3idpB1 PHE 583 HZ -0.24 0.23 -0.46 -0.04 7.32 6.81 3idpB1 LEU 584 H -0.68 0.60 0.09 -0.55 8.37 7.83 3idpB1 LEU 584 HA -0.02 0.32 0.86 -0.75 4.35 4.76 3idpB1 LEU 584 HB2 -0.06 0.09 0.20 -0.04 1.64 1.82 3idpB1 LEU 584 HB3 -0.07 -0.12 -0.07 -0.04 1.64 1.34 3idpB1 LEU 584 HG -0.07 -0.04 -0.21 -0.04 1.64 1.28 3idpB1 LEU 584 HD13 -0.19 0.01 -0.12 -0.04 0.93 0.59 3idpB1 LEU 584 HD23 -0.11 0.04 -0.27 -0.04 0.89 0.51 3idpB1 HIS 585 H 0.21 0.66 0.05 -0.55 8.41 8.79 3idpB1 HIS 585 HA 0.18 0.23 0.45 -0.75 4.63 4.74 3idpB1 HIS 585 HB2 0.15 0.02 -0.04 -0.04 3.26 3.35 3idpB1 HIS 585 HB3 0.06 -0.05 0.12 -0.04 3.20 3.29 3idpB1 HIS 585 HD2 0.03 0.03 -0.05 -0.04 6.97 6.93 3idpB1 HIS 585 HE1 0.04 -0.03 0.12 -0.04 7.75 7.83 3idpB1 GLU 586 H 0.18 0.55 0.31 -0.55 8.60 9.10 3idpB1 GLU 586 HA 0.05 -0.01 0.27 -0.75 4.29 3.84 3idpB1 GLU 586 HB2 -0.09 0.09 0.15 -0.04 2.09 2.19 3idpB1 GLU 586 HB3 -0.03 -0.00 0.16 -0.04 1.99 2.08 3idpB1 GLU 586 HG2 -0.07 -0.00 0.00 -0.04 2.34 2.23 3idpB1 GLU 586 HG3 -0.17 -0.02 -0.12 -0.04 2.34 1.99 3idpB1 ASP 587 H 0.03 0.45 -0.49 -0.55 8.40 7.84 3idpB1 ASP 587 HA -0.03 -0.02 0.09 -0.75 4.63 3.92 3idpB1 ASP 587 HB2 0.03 0.12 0.01 -0.04 2.71 2.83 3idpB1 ASP 587 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.69 3idpB1 LEU 588 H -0.01 0.26 -0.59 -0.55 8.37 7.49 3idpB1 LEU 588 HA -0.04 0.11 0.73 -0.75 4.35 4.40 3idpB1 LEU 588 HB2 -0.03 0.18 -0.24 -0.04 1.64 1.51 3idpB1 LEU 588 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 3idpB1 LEU 588 HG -0.03 -0.03 -0.12 -0.04 1.64 1.42 3idpB1 LEU 588 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3idpB1 LEU 588 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3idpB1 THR 589 H -0.00 0.28 0.12 -0.55 8.28 8.13 3idpB1 THR 589 HA 0.01 0.08 0.66 -0.75 4.39 4.39 3idpB1 THR 589 HB 0.12 -0.04 0.02 -0.04 4.32 4.37 3idpB1 THR 589 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 3idpB1 VAL 590 H 0.03 0.12 0.16 -0.55 8.24 8.00 3idpB1 VAL 590 HA 0.05 0.30 0.80 -0.75 4.13 4.53 3idpB1 VAL 590 HB 0.02 -0.07 0.08 -0.04 2.12 2.12 3idpB1 VAL 590 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 3idpB1 VAL 590 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.86 3idpB1 LYS 591 H 0.14 0.52 0.18 -0.55 8.42 8.71 3idpB1 LYS 591 HA 0.09 0.25 0.67 -0.75 4.32 4.57 3idpB1 LYS 591 HB2 0.19 -0.11 0.01 -0.04 1.87 1.92 3idpB1 LYS 591 HB3 0.08 -0.00 -0.14 -0.04 1.79 1.69 3idpB1 LYS 591 HG2 0.14 -0.05 -0.52 -0.04 1.46 0.98 3idpB1 LYS 591 HG3 -0.02 -0.07 -0.19 -0.04 1.46 1.15 3idpB1 LYS 591 HD2 0.02 -0.06 -0.32 -0.04 1.69 1.29 3idpB1 LYS 591 HD3 0.06 0.31 -0.09 -0.04 1.68 1.93 3idpB1 LYS 591 HE2 0.20 -0.10 -0.14 -0.04 2.99 2.91 3idpB1 LYS 591 HE3 0.01 -0.10 -0.10 -0.04 2.99 2.76 3idpB1 ILE 592 H 0.07 0.81 0.27 -0.55 8.25 8.86 3idpB1 ILE 592 HA 0.17 0.18 0.82 -0.75 4.18 4.60 3idpB1 ILE 592 HB 0.04 0.06 0.21 -0.04 1.89 2.16 3idpB1 ILE 592 HG12 0.04 -0.03 0.07 -0.04 1.49 1.53 3idpB1 ILE 592 HG13 0.04 0.02 0.06 -0.04 1.21 1.28 3idpB1 ILE 592 HG23 0.15 -0.01 -0.07 -0.04 0.93 0.96 3idpB1 ILE 592 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.80 3idpB1 GLY 593 H 0.27 0.55 0.38 -0.55 8.43 9.08 3idpB1 GLY 593 HA2 -0.10 0.09 0.24 -0.51 4.01 3.73 3idpB1 GLY 593 HA3 -0.37 0.04 0.39 -0.51 4.01 3.57 3idpB1 ASP 594 H -0.30 0.26 0.04 -0.55 8.40 7.85 3idpB1 ASP 594 HA 0.07 0.11 0.77 -0.75 4.63 4.82 3idpB1 ASP 594 HB2 -0.21 0.04 0.01 -0.04 2.71 2.52 3idpB1 ASP 594 HB3 -0.15 0.05 0.19 -0.04 2.70 2.74 3idpB1 PHE 595 H 0.27 0.16 -0.07 -0.55 8.34 8.14 3idpB1 PHE 595 HA -0.02 0.18 0.42 -0.75 4.62 4.45 3idpB1 PHE 595 HB2 0.00 0.03 -0.02 -0.04 3.15 3.12 3idpB1 PHE 595 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.09 3idpB1 PHE 595 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 3idpB1 PHE 595 HE2 -0.23 0.09 -0.18 -0.04 7.38 7.02 3idpB1 PHE 595 HZ -0.19 0.03 -0.20 -0.04 7.32 6.92 3idpB1 GLY 596 H 0.06 0.04 -0.42 -0.55 8.43 7.57 3idpB1 GLY 596 HA2 0.07 0.11 0.60 -0.51 4.01 4.28 3idpB1 GLY 596 HA3 0.06 -0.00 0.17 -0.51 4.01 3.73 3idpB1 LEU 597 H 0.08 0.08 0.03 -0.55 8.37 8.01 3idpB1 LEU 597 HA 0.21 0.24 0.39 -0.75 4.35 4.43 3idpB1 LEU 597 HB2 0.04 0.25 -0.06 -0.04 1.64 1.83 3idpB1 LEU 597 HB3 0.06 -0.16 -0.25 -0.04 1.64 1.25 3idpB1 LEU 597 HG 0.06 0.03 -0.84 -0.04 1.64 0.85 3idpB1 LEU 597 HD13 0.02 0.01 -0.36 -0.04 0.93 0.56 3idpB1 LEU 597 HD23 0.08 0.00 -0.37 -0.04 0.89 0.56 3idpB1 SER 614 HA 0.10 -0.04 0.15 -0.75 4.49 3.95 3idpB1 SER 614 HB2 0.07 0.01 0.04 -0.04 3.95 4.03 3idpB1 SER 614 HB3 0.08 -0.02 0.15 -0.04 3.93 4.10 3idpB1 GLY 615 H 0.09 0.28 0.11 -0.55 8.43 8.37 3idpB1 GLY 615 HA2 0.13 0.17 0.81 -0.51 4.01 4.61 3idpB1 GLY 615 HA3 0.09 0.03 0.37 -0.51 4.01 3.99 3idpB1 SER 616 H 0.16 0.13 -0.33 -0.55 8.46 7.88 3idpB1 SER 616 HA 0.42 0.20 0.80 -0.75 4.49 5.16 3idpB1 SER 616 HB2 0.19 0.03 0.03 -0.04 3.95 4.16 3idpB1 SER 616 HB3 0.04 0.02 -0.11 -0.04 3.93 3.83 3idpB1 ILE 617 H 0.23 0.22 -0.29 -0.55 8.25 7.86 3idpB1 ILE 617 HA 0.16 0.10 0.27 -0.75 4.18 3.95 3idpB1 ILE 617 HB 0.09 0.05 -0.07 -0.04 1.89 1.91 3idpB1 ILE 617 HG12 0.13 0.32 0.06 -0.04 1.49 1.96 3idpB1 ILE 617 HG13 0.17 -0.23 -0.01 -0.04 1.21 1.10 3idpB1 ILE 617 HG23 0.09 0.01 0.03 -0.04 0.93 1.02 3idpB1 ILE 617 HD13 0.08 0.00 -0.02 -0.04 0.88 0.90 3idpB1 LEU 618 H 0.17 0.08 -0.28 -0.55 8.37 7.79 3idpB1 LEU 618 HA -0.02 0.10 0.21 -0.75 4.35 3.89 3idpB1 LEU 618 HB2 -1.49 -0.05 -0.05 -0.04 1.64 0.02 3idpB1 LEU 618 HB3 -0.81 0.04 0.01 -0.04 1.64 0.84 3idpB1 LEU 618 HG -0.04 -0.09 -0.02 -0.04 1.64 1.44 3idpB1 LEU 618 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.63 3idpB1 LEU 618 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 3idpB1 TRP 619 H 0.60 0.25 -0.59 -0.55 7.97 7.69 3idpB1 TRP 619 HA 0.18 0.15 0.65 -0.75 4.62 4.85 3idpB1 TRP 619 HB2 0.12 0.06 0.05 -0.04 3.23 3.42 3idpB1 TRP 619 HB3 0.14 0.02 0.22 -0.04 3.23 3.57 3idpB1 TRP 619 HD1 0.07 0.16 0.03 -0.04 7.22 7.44 3idpB1 TRP 619 HE1 0.10 -0.02 -0.09 -0.04 10.20 10.15 3idpB1 TRP 619 HE3 0.09 0.07 -0.19 -0.04 7.59 7.52 3idpB1 TRP 619 HZ2 0.23 -0.00 -0.03 -0.04 7.44 7.60 3idpB1 TRP 619 HZ3 0.07 0.13 -0.04 -0.04 7.13 7.24 3idpB1 TRP 619 HH2 0.16 0.04 -0.02 -0.04 7.19 7.33 3idpB1 MET 620 H 0.24 0.58 -0.27 -0.55 8.47 8.47 3idpB1 MET 620 HA 0.18 -0.01 0.57 -0.75 4.52 4.50 3idpB1 MET 620 HB2 0.09 0.18 0.17 -0.04 2.15 2.55 3idpB1 MET 620 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.91 3idpB1 MET 620 HG2 0.17 -0.03 -0.09 -0.04 2.63 2.64 3idpB1 MET 620 HG3 0.22 0.16 -0.15 -0.04 2.56 2.74 3idpB1 MET 620 HE3 0.15 -0.04 -0.21 -0.04 2.10 1.96 3idpB1 ALA 621 H -0.05 0.09 0.22 -0.55 8.40 8.11 3idpB1 ALA 621 HA -1.62 0.24 0.53 -0.75 4.34 2.74 3idpB1 ALA 621 HB3 -0.23 -0.01 0.18 -0.04 1.41 1.31 3idpB1 PRO 622 HA -0.18 0.06 0.32 -0.51 4.44 4.13 3idpB1 PRO 622 HB2 -0.15 -0.03 0.10 -0.04 2.28 2.16 3idpB1 PRO 622 HB3 -0.16 0.22 0.12 -0.04 2.02 2.15 3idpB1 PRO 622 HG2 -0.12 0.03 0.13 -0.04 2.03 2.03 3idpB1 PRO 622 HG3 -0.16 0.15 0.10 -0.04 2.03 2.08 3idpB1 PRO 622 HD2 -0.41 0.10 0.22 -0.04 3.68 3.54 3idpB1 PRO 622 HD3 -0.86 0.19 0.21 -0.04 3.65 3.16 3idpB1 GLU 623 H -0.17 0.12 -0.17 -0.55 8.60 7.83 3idpB1 GLU 623 HA -0.11 0.11 0.41 -0.75 4.29 3.94 3idpB1 GLU 623 HB2 -0.12 0.04 -0.02 -0.04 2.09 1.94 3idpB1 GLU 623 HB3 -0.10 0.02 0.09 -0.04 1.99 1.96 3idpB1 GLU 623 HG2 -0.07 -0.03 0.07 -0.04 2.34 2.27 3idpB1 GLU 623 HG3 -0.10 0.06 0.10 -0.04 2.34 2.36 3idpB1 VAL 624 H -0.16 0.08 -0.30 -0.55 8.24 7.31 3idpB1 VAL 624 HA -0.26 0.06 0.47 -0.75 4.13 3.65 3idpB1 VAL 624 HB -0.09 0.07 0.13 -0.04 2.12 2.20 3idpB1 VAL 624 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 3idpB1 VAL 624 HG23 -0.20 -0.03 -0.02 -0.04 0.95 0.65 3idpB1 ILE 625 H -0.11 0.70 -0.07 -0.55 8.25 8.22 3idpB1 ILE 625 HA -0.02 -0.04 0.21 -0.75 4.18 3.58 3idpB1 ILE 625 HB -0.06 0.11 -0.07 -0.04 1.89 1.83 3idpB1 ILE 625 HG12 -0.02 -0.03 0.12 -0.04 1.49 1.52 3idpB1 ILE 625 HG13 0.02 -0.09 0.07 -0.04 1.21 1.16 3idpB1 ILE 625 HG23 -0.10 0.03 -0.14 -0.04 0.93 0.68 3idpB1 ILE 625 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 3idpB1 ARG 626 H -0.09 0.23 -0.85 -0.55 8.46 7.19 3idpB1 ARG 626 HA -0.05 0.06 0.39 -0.75 4.34 3.99 3idpB1 ARG 626 HB2 -0.10 0.28 0.11 -0.04 1.90 2.15 3idpB1 ARG 626 HB3 -0.07 -0.10 -0.02 -0.04 1.80 1.56 3idpB1 ARG 626 HG2 -0.07 -0.09 0.03 -0.04 1.67 1.51 3idpB1 ARG 626 HG3 -0.11 -0.05 -0.00 -0.04 1.67 1.48 3idpB1 ARG 626 HD2 -0.13 0.10 -0.01 -0.04 3.22 3.13 3idpB1 ARG 626 HD3 -0.12 0.10 -0.03 -0.04 3.22 3.13 3idpB1 MET 627 H -0.06 0.43 -0.24 -0.55 8.47 8.05 3idpB1 MET 627 HA -0.04 0.04 0.29 -0.75 4.52 4.06 3idpB1 MET 627 HB2 -0.01 0.09 0.01 -0.04 2.15 2.20 3idpB1 MET 627 HB3 -0.00 -0.07 0.13 -0.04 2.03 2.04 3idpB1 MET 627 HG2 0.01 -0.05 -0.03 -0.04 2.63 2.52 3idpB1 MET 627 HG3 -0.01 0.17 -0.24 -0.04 2.56 2.44 3idpB1 MET 627 HE3 0.02 0.05 -0.08 -0.04 2.10 2.04 3idpB1 GLN 628 H -0.07 0.12 -0.18 -0.55 8.47 7.80 3idpB1 GLN 628 HA -0.03 0.04 0.50 -0.75 4.36 4.11 3idpB1 GLN 628 HB2 -0.07 0.10 -0.02 -0.04 2.15 2.12 3idpB1 GLN 628 HB3 -0.05 -0.13 0.02 -0.04 2.02 1.82 3idpB1 GLN 628 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 3idpB1 GLN 628 HG3 -0.07 0.03 -0.09 -0.04 2.39 2.22 3idpB1 GLN 628 HE21 -0.08 -0.10 0.02 -0.04 6.97 6.77 3idpB1 GLN 628 HE22 -0.09 0.09 0.02 -0.04 7.69 7.66 3idpB1 ASP 629 H -0.03 0.05 0.13 -0.55 8.40 8.00 3idpB1 ASP 629 HA -0.02 0.11 0.40 -0.75 4.63 4.37 3idpB1 ASP 629 HB2 -0.02 -0.04 0.19 -0.04 2.71 2.80 3idpB1 ASP 629 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 3idpB1 LYS 630 H -0.03 0.01 -0.01 -0.55 8.42 7.84 3idpB1 LYS 630 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 3idpB1 LYS 630 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 3idpB1 LYS 630 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 3idpB1 LYS 630 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3idpB1 LYS 630 HG3 -0.04 0.08 -0.11 -0.04 1.46 1.34 3idpB1 LYS 630 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 3idpB1 LYS 630 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 3idpB1 LYS 630 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3idpB1 LYS 630 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 3idpB1 ASN 631 H -0.01 0.03 0.17 -0.55 8.53 8.17 3idpB1 ASN 631 HA -0.01 0.11 0.38 -0.75 4.76 4.50 3idpB1 ASN 631 HB2 0.02 0.02 0.17 -0.04 2.88 3.05 3idpB1 ASN 631 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.86 3idpB1 ASN 631 HD21 0.05 0.05 -0.02 -0.04 7.03 7.08 3idpB1 ASN 631 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 3idpB1 PRO 632 HA -0.12 0.16 0.62 -0.51 4.44 4.59 3idpB1 PRO 632 HB2 -0.28 -0.15 -0.17 -0.04 2.28 1.64 3idpB1 PRO 632 HB3 -0.17 0.13 -0.01 -0.04 2.02 1.93 3idpB1 PRO 632 HG2 -0.80 -0.07 0.00 -0.04 2.03 1.12 3idpB1 PRO 632 HG3 -0.27 0.14 0.06 -0.04 2.03 1.92 3idpB1 PRO 632 HD2 -0.27 -0.03 0.18 -0.04 3.68 3.53 3idpB1 PRO 632 HD3 -0.12 0.24 0.11 -0.04 3.65 3.84 3idpB1 TYR 633 H -0.01 0.10 -0.14 -0.55 8.29 7.69 3idpB1 TYR 633 HA -0.00 0.01 0.49 -0.75 4.56 4.30 3idpB1 TYR 633 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 3idpB1 TYR 633 HB3 -0.00 -0.05 -0.01 -0.04 2.98 2.88 3idpB1 TYR 633 HD2 0.02 -0.05 0.03 -0.04 7.15 7.10 3idpB1 TYR 633 HE2 0.02 0.05 0.01 -0.04 6.85 6.90 3idpB1 SER 634 H 0.11 0.13 0.28 -0.55 8.46 8.43 3idpB1 SER 634 HA -0.19 0.24 0.55 -0.75 4.49 4.34 3idpB1 SER 634 HB2 -0.13 -0.00 0.17 -0.04 3.95 3.95 3idpB1 SER 634 HB3 -0.06 0.25 -0.23 -0.04 3.93 3.85 3idpB1 PHE 635 H -0.40 0.28 0.16 -0.55 8.34 7.82 3idpB1 PHE 635 HA -0.17 0.08 0.55 -0.75 4.62 4.32 3idpB1 PHE 635 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 3idpB1 PHE 635 HB3 0.08 -0.00 0.09 -0.04 3.06 3.19 3idpB1 PHE 635 HD2 -0.60 -0.03 0.03 -0.04 7.28 6.64 3idpB1 PHE 635 HE2 -0.16 0.05 -0.12 -0.04 7.38 7.11 3idpB1 PHE 635 HZ -0.09 0.10 0.02 -0.04 7.32 7.32 3idpB1 GLN 636 H 0.13 0.08 -0.18 -0.55 8.47 7.95 3idpB1 GLN 636 HA 0.14 0.17 0.37 -0.75 4.36 4.29 3idpB1 GLN 636 HB2 0.06 -0.10 0.05 -0.04 2.15 2.12 3idpB1 GLN 636 HB3 0.08 0.16 0.06 -0.04 2.02 2.28 3idpB1 GLN 636 HG2 0.05 0.30 -0.04 -0.04 2.40 2.68 3idpB1 GLN 636 HG3 0.08 0.09 -0.04 -0.04 2.39 2.47 3idpB1 GLN 636 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 3idpB1 GLN 636 HE22 0.06 0.18 -0.03 -0.04 7.69 7.86 3idpB1 SER 637 H 0.13 0.06 -0.19 -0.55 8.46 7.91 3idpB1 SER 637 HA 0.15 0.15 0.68 -0.75 4.49 4.72 3idpB1 SER 637 HB2 0.11 0.01 0.15 -0.04 3.95 4.18 3idpB1 SER 637 HB3 0.05 0.10 0.18 -0.04 3.93 4.23 3idpB1 ASP 638 H 0.30 0.34 -0.11 -0.55 8.40 8.37 3idpB1 ASP 638 HA 0.31 -0.00 0.55 -0.75 4.63 4.73 3idpB1 ASP 638 HB2 0.60 0.23 0.25 -0.04 2.71 3.75 3idpB1 ASP 638 HB3 0.51 0.01 0.03 -0.04 2.70 3.21 3idpB1 VAL 639 H 0.27 0.33 -0.18 -0.55 8.24 8.11 3idpB1 VAL 639 HA -0.00 -0.05 0.41 -0.75 4.13 3.74 3idpB1 VAL 639 HB 0.06 0.19 0.22 -0.04 2.12 2.55 3idpB1 VAL 639 HG13 -0.10 0.06 -0.05 -0.04 0.97 0.85 3idpB1 VAL 639 HG23 -0.37 0.08 0.06 -0.04 0.95 0.68 3idpB1 TYR 640 H 0.28 0.40 -0.08 -0.55 8.29 8.34 3idpB1 TYR 640 HA 0.09 0.32 0.45 -0.75 4.56 4.67 3idpB1 TYR 640 HB2 0.07 0.07 0.21 -0.04 3.06 3.37 3idpB1 TYR 640 HB3 0.12 0.02 0.23 -0.04 2.98 3.31 3idpB1 TYR 640 HD2 0.08 0.15 -0.26 -0.04 7.15 7.07 3idpB1 TYR 640 HE2 0.02 0.13 -0.20 -0.04 6.85 6.76 3idpB1 ALA 641 H 0.37 0.37 -0.20 -0.55 8.40 8.39 3idpB1 ALA 641 HA 0.40 0.06 0.44 -0.75 4.34 4.49 3idpB1 ALA 641 HB3 0.31 0.09 0.17 -0.04 1.41 1.94 3idpB1 PHE 642 H 0.40 0.53 -0.17 -0.55 8.34 8.55 3idpB1 PHE 642 HA 0.17 -0.09 0.36 -0.75 4.62 4.31 3idpB1 PHE 642 HB2 0.40 -0.04 0.08 -0.04 3.15 3.55 3idpB1 PHE 642 HB3 0.13 0.25 0.18 -0.04 3.06 3.58 3idpB1 PHE 642 HD2 0.09 0.04 -0.12 -0.04 7.28 7.24 3idpB1 PHE 642 HE2 0.07 0.01 -0.07 -0.04 7.38 7.35 3idpB1 PHE 642 HZ 0.08 0.03 -0.08 -0.04 7.32 7.31 3idpB1 GLY 643 H 0.13 0.73 -0.16 -0.55 8.43 8.58 3idpB1 GLY 643 HA2 -0.10 -0.07 0.40 -0.51 4.01 3.74 3idpB1 GLY 643 HA3 -0.11 0.18 0.22 -0.51 4.01 3.79 3idpB1 ILE 644 H -0.06 0.49 -0.23 -0.55 8.25 7.91 3idpB1 ILE 644 HA -0.14 0.02 0.53 -0.75 4.18 3.83 3idpB1 ILE 644 HB 0.11 0.12 0.15 -0.04 1.89 2.23 3idpB1 ILE 644 HG12 -0.43 0.14 -0.01 -0.04 1.49 1.15 3idpB1 ILE 644 HG13 -0.09 0.13 0.04 -0.04 1.21 1.25 3idpB1 ILE 644 HG23 -0.60 -0.03 -0.16 -0.04 0.93 0.10 3idpB1 ILE 644 HD13 -0.35 -0.03 -0.01 -0.04 0.88 0.45 3idpB1 VAL 645 H 0.18 0.63 -0.04 -0.55 8.24 8.46 3idpB1 VAL 645 HA 0.26 -0.06 0.45 -0.75 4.13 4.03 3idpB1 VAL 645 HB -0.10 0.23 0.10 -0.04 2.12 2.31 3idpB1 VAL 645 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.78 3idpB1 VAL 645 HG23 0.22 0.03 -0.12 -0.04 0.95 1.04 3idpB1 LEU 646 H -0.22 0.56 -0.32 -0.55 8.37 7.84 3idpB1 LEU 646 HA -0.17 -0.01 0.41 -0.75 4.35 3.82 3idpB1 LEU 646 HB2 -0.17 0.26 0.14 -0.04 1.64 1.83 3idpB1 LEU 646 HB3 -0.11 -0.07 -0.07 -0.04 1.64 1.35 3idpB1 LEU 646 HG -0.98 0.16 -0.07 -0.04 1.64 0.71 3idpB1 LEU 646 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3idpB1 LEU 646 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.52 3idpB1 TYR 647 H 0.05 0.45 -0.21 -0.55 8.29 8.02 3idpB1 TYR 647 HA -0.08 -0.01 0.45 -0.75 4.56 4.17 3idpB1 TYR 647 HB2 -0.13 0.04 0.08 -0.04 3.06 3.01 3idpB1 TYR 647 HB3 -0.14 0.18 0.21 -0.04 2.98 3.19 3idpB1 TYR 647 HD2 -0.13 0.06 -0.16 -0.04 7.15 6.88 3idpB1 TYR 647 HE2 -0.14 0.10 -0.42 -0.04 6.85 6.35 3idpB1 GLU 648 H 0.13 0.66 -0.09 -0.55 8.60 8.76 3idpB1 GLU 648 HA 0.06 0.26 0.31 -0.75 4.29 4.18 3idpB1 GLU 648 HB2 0.18 0.11 0.18 -0.04 2.09 2.51 3idpB1 GLU 648 HB3 0.17 -0.06 -0.15 -0.04 1.99 1.91 3idpB1 GLU 648 HG2 0.38 0.04 -0.13 -0.04 2.34 2.59 3idpB1 GLU 648 HG3 0.22 0.08 -0.00 -0.04 2.34 2.60 3idpB1 LEU 649 H -0.02 0.46 -0.31 -0.55 8.37 7.95 3idpB1 LEU 649 HA -0.03 0.04 0.47 -0.75 4.35 4.08 3idpB1 LEU 649 HB2 -0.07 0.10 0.13 -0.04 1.64 1.75 3idpB1 LEU 649 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 3idpB1 LEU 649 HG -0.04 0.15 -0.00 -0.04 1.64 1.70 3idpB1 LEU 649 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.73 3idpB1 LEU 649 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.72 3idpB1 MET 650 H -0.10 0.56 -0.12 -0.55 8.47 8.27 3idpB1 MET 650 HA -0.07 0.03 0.39 -0.75 4.52 4.12 3idpB1 MET 650 HB2 -0.11 0.10 0.13 -0.04 2.15 2.23 3idpB1 MET 650 HB3 -0.08 -0.10 0.04 -0.04 2.03 1.85 3idpB1 MET 650 HG2 -0.06 0.15 0.00 -0.04 2.63 2.68 3idpB1 MET 650 HG3 -0.04 -0.08 -0.07 -0.04 2.56 2.32 3idpB1 MET 650 HE3 -0.03 -0.02 -0.10 -0.04 2.10 1.91 3idpB1 THR 651 H -0.27 0.64 -0.07 -0.55 8.28 8.03 3idpB1 THR 651 HA -0.18 0.17 0.88 -0.75 4.39 4.51 3idpB1 THR 651 HB -0.33 -0.01 -0.01 -0.04 4.32 3.93 3idpB1 THR 651 HG23 -0.70 -0.01 -0.28 -0.04 1.22 0.20 3idpB1 GLY 652 H -0.11 0.26 -0.28 -0.55 8.43 7.75 3idpB1 GLY 652 HA2 -0.05 0.06 0.36 -0.51 4.01 3.88 3idpB1 GLY 652 HA3 -0.05 0.03 0.44 -0.51 4.01 3.92 3idpB1 GLN 653 H -0.10 0.05 -0.40 -0.55 8.47 7.47 3idpB1 GLN 653 HA 0.19 0.21 0.85 -0.75 4.36 4.85 3idpB1 GLN 653 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 3idpB1 GLN 653 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 3idpB1 GLN 653 HG2 -0.08 0.24 -0.29 -0.04 2.40 2.23 3idpB1 GLN 653 HG3 -0.08 -0.08 -0.18 -0.04 2.39 2.01 3idpB1 GLN 653 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 3idpB1 GLN 653 HE22 -0.05 0.24 0.01 -0.04 7.69 7.85 3idpB1 LEU 654 H -0.09 0.13 0.10 -0.55 8.37 7.96 3idpB1 LEU 654 HA -0.08 0.13 0.65 -0.75 4.35 4.30 3idpB1 LEU 654 HB2 -0.14 -0.02 0.03 -0.04 1.64 1.48 3idpB1 LEU 654 HB3 -0.18 0.09 -0.01 -0.04 1.64 1.50 3idpB1 LEU 654 HG -0.81 0.00 -0.03 -0.04 1.64 0.76 3idpB1 LEU 654 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 3idpB1 LEU 654 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3idpB1 PRO 655 HA -0.24 0.04 0.49 -0.51 4.44 4.23 3idpB1 PRO 655 HB2 -1.72 0.06 -0.08 -0.04 2.28 0.50 3idpB1 PRO 655 HB3 -1.21 -0.04 0.07 -0.04 2.02 0.80 3idpB1 PRO 655 HG2 -0.66 0.14 0.05 -0.04 2.03 1.52 3idpB1 PRO 655 HG3 -0.60 0.06 0.04 -0.04 2.03 1.49 3idpB1 PRO 655 HD2 -0.46 0.06 0.13 -0.04 3.68 3.37 3idpB1 PRO 655 HD3 -0.25 0.14 0.19 -0.04 3.65 3.69 3idpB1 TYR 656 H -0.24 0.09 0.16 -0.55 8.29 7.75 3idpB1 TYR 656 HA -0.03 -0.02 0.31 -0.75 4.56 4.07 3idpB1 TYR 656 HB2 -0.05 0.16 0.09 -0.04 3.06 3.21 3idpB1 TYR 656 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.95 3idpB1 TYR 656 HD2 -0.09 0.02 -0.13 -0.04 7.15 6.91 3idpB1 TYR 656 HE2 -0.11 0.09 -0.40 -0.04 6.85 6.39 3idpB1 SER 657 H 0.02 0.12 -0.11 -0.55 8.46 7.94 3idpB1 SER 657 HA 0.03 0.17 0.35 -0.75 4.49 4.29 3idpB1 SER 657 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3idpB1 SER 657 HB3 -0.01 0.14 -0.01 -0.04 3.93 4.02 3idpB1 ASN 658 H 0.06 -0.02 -0.34 -0.55 8.53 7.68 3idpB1 ASN 658 HA 0.03 0.22 0.74 -0.75 4.76 4.99 3idpB1 ASN 658 HB2 0.03 0.02 0.14 -0.04 2.88 3.02 3idpB1 ASN 658 HB3 0.03 0.02 0.01 -0.04 2.79 2.80 3idpB1 ASN 658 HD21 0.04 0.01 -0.04 -0.04 7.03 7.00 3idpB1 ASN 658 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3idpB1 ILE 659 H 0.06 0.44 -0.45 -0.55 8.25 7.75 3idpB1 ILE 659 HA 0.03 0.11 0.80 -0.75 4.18 4.37 3idpB1 ILE 659 HB 0.05 0.15 0.10 -0.04 1.89 2.15 3idpB1 ILE 659 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 3idpB1 ILE 659 HG13 0.05 -0.08 -0.40 -0.04 1.21 0.74 3idpB1 ILE 659 HG23 0.01 -0.05 -0.10 -0.04 0.93 0.75 3idpB1 ILE 659 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 3idpB1 ASN 660 H 0.02 0.15 0.04 -0.55 8.53 8.19 3idpB1 ASN 660 HA 0.03 0.29 0.74 -0.75 4.76 5.06 3idpB1 ASN 660 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 3idpB1 ASN 660 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 3idpB1 ASN 660 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 3idpB1 ASN 660 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 3idpB1 ASN 661 H 0.02 0.11 -0.22 -0.55 8.53 7.89 3idpB1 ASN 661 HA 0.02 0.21 0.97 -0.75 4.76 5.21 3idpB1 ASN 661 HB2 0.01 0.08 -0.02 -0.04 2.88 2.91 3idpB1 ASN 661 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 3idpB1 ASN 661 HD21 0.00 0.03 0.01 -0.04 7.03 7.04 3idpB1 ASN 661 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 3idpB1 ARG 662 H 0.03 0.25 0.14 -0.55 8.46 8.32 3idpB1 ARG 662 HA 0.03 0.13 0.36 -0.75 4.34 4.10 3idpB1 ARG 662 HB2 0.03 -0.01 0.16 -0.04 1.90 2.04 3idpB1 ARG 662 HB3 0.04 0.06 -0.01 -0.04 1.80 1.85 3idpB1 ARG 662 HG2 0.05 0.02 0.02 -0.04 1.67 1.73 3idpB1 ARG 662 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 3idpB1 ARG 662 HD2 0.06 0.03 0.02 -0.04 3.22 3.28 3idpB1 ARG 662 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 3idpB1 ASP 663 H 0.02 0.11 -0.04 -0.55 8.40 7.94 3idpB1 ASP 663 HA 0.03 0.13 0.40 -0.75 4.63 4.45 3idpB1 ASP 663 HB2 0.00 -0.06 0.07 -0.04 2.71 2.69 3idpB1 ASP 663 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.69 3idpB1 GLN 664 H 0.03 0.03 -0.37 -0.55 8.47 7.60 3idpB1 GLN 664 HA 0.11 0.07 0.35 -0.75 4.36 4.14 3idpB1 GLN 664 HB2 0.02 -0.10 0.06 -0.04 2.15 2.09 3idpB1 GLN 664 HB3 0.03 0.08 -0.01 -0.04 2.02 2.07 3idpB1 GLN 664 HG2 0.02 -0.01 0.00 -0.04 2.40 2.38 3idpB1 GLN 664 HG3 0.06 0.04 -0.02 -0.04 2.39 2.43 3idpB1 GLN 664 HE21 -0.09 0.05 -0.07 -0.04 6.97 6.82 3idpB1 GLN 664 HE22 -0.01 -0.07 -0.05 -0.04 7.69 7.51 3idpB1 ILE 665 H 0.00 0.41 -0.13 -0.55 8.25 7.98 3idpB1 ILE 665 HA -0.14 0.02 0.46 -0.75 4.18 3.76 3idpB1 ILE 665 HB -0.02 0.08 0.11 -0.04 1.89 2.02 3idpB1 ILE 665 HG12 -0.11 -0.05 -0.01 -0.04 1.49 1.28 3idpB1 ILE 665 HG13 -0.02 0.06 0.00 -0.04 1.21 1.21 3idpB1 ILE 665 HG23 -0.20 0.00 -0.19 -0.04 0.93 0.50 3idpB1 ILE 665 HD13 0.06 0.04 -0.07 -0.04 0.88 0.86 3idpB1 ILE 666 H 0.01 0.52 -0.05 -0.55 8.25 8.18 3idpB1 ILE 666 HA -0.02 0.03 0.40 -0.75 4.18 3.83 3idpB1 ILE 666 HB 0.05 0.06 0.20 -0.04 1.89 2.15 3idpB1 ILE 666 HG12 0.03 0.03 0.07 -0.04 1.49 1.58 3idpB1 ILE 666 HG13 0.03 -0.04 0.07 -0.04 1.21 1.23 3idpB1 ILE 666 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 3idpB1 ILE 666 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 3idpB1 PHE 667 H 0.15 0.49 -0.23 -0.55 8.34 8.20 3idpB1 PHE 667 HA -0.06 0.07 0.32 -0.75 4.62 4.20 3idpB1 PHE 667 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.14 3idpB1 PHE 667 HB3 -0.02 0.04 0.13 -0.04 3.06 3.18 3idpB1 PHE 667 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 3idpB1 PHE 667 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.38 3idpB1 PHE 667 HZ 0.14 -0.01 -0.02 -0.04 7.32 7.39 3idpB1 MET 668 H -0.03 0.43 -0.21 -0.55 8.47 8.11 3idpB1 MET 668 HA -0.38 0.04 0.41 -0.75 4.52 3.84 3idpB1 MET 668 HB2 -0.07 0.13 0.15 -0.04 2.15 2.31 3idpB1 MET 668 HB3 -0.05 -0.08 -0.08 -0.04 2.03 1.78 3idpB1 MET 668 HG2 0.15 -0.03 -0.06 -0.04 2.63 2.64 3idpB1 MET 668 HG3 0.25 0.10 0.03 -0.04 2.56 2.90 3idpB1 MET 668 HE3 0.06 -0.01 -0.15 -0.04 2.10 1.96 3idpB1 VAL 669 H -0.19 0.69 0.06 -0.55 8.24 8.25 3idpB1 VAL 669 HA -0.16 0.26 0.61 -0.75 4.13 4.08 3idpB1 VAL 669 HB -0.13 0.05 0.07 -0.04 2.12 2.06 3idpB1 VAL 669 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 3idpB1 VAL 669 HG23 -0.32 0.01 -0.05 -0.04 0.95 0.55 3idpB1 GLY 670 H -0.18 0.43 -0.22 -0.55 8.43 7.91 3idpB1 GLY 670 HA2 -0.17 0.02 0.37 -0.51 4.01 3.71 3idpB1 GLY 670 HA3 -0.18 0.13 0.23 -0.51 4.01 3.68 3idpB1 ARG 671 H -0.52 0.31 -0.23 -0.55 8.46 7.47 3idpB1 ARG 671 HA -0.43 0.12 0.68 -0.75 4.34 3.96 3idpB1 ARG 671 HB2 -1.50 -0.04 0.11 -0.04 1.90 0.44 3idpB1 ARG 671 HB3 -1.24 -0.06 0.16 -0.04 1.80 0.62 3idpB1 ARG 671 HG2 -0.80 0.20 0.08 -0.04 1.67 1.10 3idpB1 ARG 671 HG3 -0.92 -0.09 0.03 -0.04 1.67 0.65 3idpB1 ARG 671 HD2 -0.27 -0.04 0.04 -0.04 3.22 2.90 3idpB1 ARG 671 HD3 -0.27 0.06 -0.07 -0.04 3.22 2.90 3idpB1 GLY 672 H -0.30 0.40 -0.47 -0.55 8.43 7.52 3idpB1 GLY 672 HA2 -0.12 0.11 0.33 -0.51 4.01 3.82 3idpB1 GLY 672 HA3 -0.14 0.02 0.50 -0.51 4.01 3.88 3idpB1 TYR 673 H -0.33 0.25 -0.14 -0.55 8.29 7.52 3idpB1 TYR 673 HA -0.07 0.07 0.41 -0.75 4.56 4.21 3idpB1 TYR 673 HB2 -0.15 -0.02 0.07 -0.04 3.06 2.91 3idpB1 TYR 673 HB3 -0.07 -0.06 0.03 -0.04 2.98 2.84 3idpB1 TYR 673 HD2 -0.15 0.00 -0.10 -0.04 7.15 6.85 3idpB1 TYR 673 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 3idpB1 LEU 674 H -0.06 0.42 -0.19 -0.55 8.37 7.99 3idpB1 LEU 674 HA 0.01 0.14 0.85 -0.75 4.35 4.59 3idpB1 LEU 674 HB2 -0.07 -0.02 -0.19 -0.04 1.64 1.32 3idpB1 LEU 674 HB3 -0.19 -0.07 -0.30 -0.04 1.64 1.04 3idpB1 LEU 674 HG -0.37 0.06 -0.36 -0.04 1.64 0.92 3idpB1 LEU 674 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 3idpB1 LEU 674 HD23 -0.61 -0.01 -0.09 -0.04 0.89 0.14 3idpB1 SER 675 H 0.07 0.27 0.14 -0.55 8.46 8.40 3idpB1 SER 675 HA 0.12 0.19 0.71 -0.75 4.49 4.76 3idpB1 SER 675 HB2 0.05 0.09 -0.04 -0.04 3.95 4.01 3idpB1 SER 675 HB3 0.04 -0.04 -0.17 -0.04 3.93 3.73 3idpB1 PRO 676 HA -0.29 -0.04 0.47 -0.51 4.44 4.07 3idpB1 PRO 676 HB2 -0.45 0.02 -0.09 -0.04 2.28 1.71 3idpB1 PRO 676 HB3 -1.02 -0.00 0.04 -0.04 2.02 0.99 3idpB1 PRO 676 HG2 -0.27 0.09 0.02 -0.04 2.03 1.83 3idpB1 PRO 676 HG3 -0.24 0.07 0.04 -0.04 2.03 1.86 3idpB1 PRO 676 HD2 -0.03 0.13 0.16 -0.04 3.68 3.90 3idpB1 PRO 676 HD3 0.11 0.20 0.20 -0.04 3.65 4.12 3idpB1 ASP 677 H -0.13 0.07 0.14 -0.55 8.40 7.94 3idpB1 ASP 677 HA 0.03 0.12 0.55 -0.75 4.63 4.58 3idpB1 ASP 677 HB2 0.05 0.06 0.13 -0.04 2.71 2.90 3idpB1 ASP 677 HB3 0.08 -0.01 0.22 -0.04 2.70 2.95 3idpB1 LEU 678 H 0.04 0.32 0.20 -0.55 8.37 8.39 3idpB1 LEU 678 HA 0.15 0.09 0.20 -0.75 4.35 4.04 3idpB1 LEU 678 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 3idpB1 LEU 678 HB3 0.04 0.02 0.10 -0.04 1.64 1.75 3idpB1 LEU 678 HG 0.01 0.18 -0.02 -0.04 1.64 1.77 3idpB1 LEU 678 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 3idpB1 LEU 678 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 3idpB1 SER 679 H 0.05 0.05 -0.42 -0.55 8.46 7.59 3idpB1 SER 679 HA 0.01 0.19 0.61 -0.75 4.49 4.55 3idpB1 SER 679 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 3idpB1 SER 679 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3idpB1 LYS 680 H 0.04 0.29 -0.31 -0.55 8.42 7.89 3idpB1 LYS 680 HA -0.02 0.13 0.64 -0.75 4.32 4.32 3idpB1 LYS 680 HB2 -0.04 0.06 0.01 -0.04 1.87 1.85 3idpB1 LYS 680 HB3 -0.06 0.01 0.10 -0.04 1.79 1.80 3idpB1 LYS 680 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 3idpB1 LYS 680 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 3idpB1 LYS 680 HD2 0.06 -0.10 0.02 -0.04 1.69 1.63 3idpB1 LYS 680 HD3 0.10 0.01 0.00 -0.04 1.68 1.75 3idpB1 LYS 680 HE2 -0.02 0.08 0.01 -0.04 2.99 3.02 3idpB1 LYS 680 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 3idpB1 VAL 681 H -0.03 0.16 -0.37 -0.55 8.24 7.45 3idpB1 VAL 681 HA -0.11 0.08 0.30 -0.75 4.13 3.64 3idpB1 VAL 681 HB -0.05 -0.02 -0.02 -0.04 2.12 1.98 3idpB1 VAL 681 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 3idpB1 VAL 681 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 3idpB1 ARG 682 H -0.07 0.37 0.23 -0.55 8.46 8.45 3idpB1 ARG 682 HA -0.03 0.06 0.31 -0.75 4.34 3.92 3idpB1 ARG 682 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 3idpB1 ARG 682 HB3 -0.03 -0.19 0.14 -0.04 1.80 1.68 3idpB1 ARG 682 HG2 -0.04 -0.02 0.11 -0.04 1.67 1.68 3idpB1 ARG 682 HG3 -0.06 0.27 0.26 -0.04 1.67 2.09 3idpB1 ARG 682 HD2 -0.03 -0.11 0.03 -0.04 3.22 3.06 3idpB1 ARG 682 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.11 3idpB1 SER 683 H -0.02 0.10 0.18 -0.55 8.46 8.18 3idpB1 SER 683 HA -0.01 0.23 0.54 -0.75 4.49 4.49 3idpB1 SER 683 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 3idpB1 SER 683 HB3 -0.01 0.05 0.12 -0.04 3.93 4.05 3idpB1 ASN 684 H -0.02 0.05 -0.07 -0.55 8.53 7.95 3idpB1 ASN 684 HA -0.01 0.11 0.44 -0.75 4.76 4.55 3idpB1 ASN 684 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.96 3idpB1 ASN 684 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.82 3idpB1 ASN 684 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 3idpB1 ASN 684 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 3idpB1 CYS 685 H -0.02 0.23 -0.96 -0.55 8.50 7.20 3idpB1 CYS 685 HA -0.01 0.06 0.57 -0.75 4.58 4.44 3idpB1 CYS 685 HB2 -0.03 -0.06 -0.03 -0.04 2.97 2.81 3idpB1 CYS 685 HB3 -0.02 0.34 -0.00 -0.04 2.97 3.25 3idpB1 PRO 686 HA -0.00 0.08 0.34 -0.51 4.44 4.35 3idpB1 PRO 686 HB2 0.00 -0.18 0.05 -0.04 2.28 2.12 3idpB1 PRO 686 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3idpB1 PRO 686 HG2 -0.00 0.03 0.05 -0.04 2.03 2.08 3idpB1 PRO 686 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 3idpB1 PRO 686 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 3idpB1 PRO 686 HD3 -0.01 0.30 0.31 -0.04 3.65 4.22 3idpB1 LYS 687 H -0.00 0.18 0.20 -0.55 8.42 8.25 3idpB1 LYS 687 HA 0.00 0.17 0.40 -0.75 4.32 4.14 3idpB1 LYS 687 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 3idpB1 LYS 687 HB3 0.00 0.03 0.09 -0.04 1.79 1.86 3idpB1 LYS 687 HG2 -0.00 0.10 0.07 -0.04 1.46 1.59 3idpB1 LYS 687 HG3 -0.00 -0.00 0.14 -0.04 1.46 1.55 3idpB1 LYS 687 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 3idpB1 LYS 687 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 3idpB1 LYS 687 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 3idpB1 LYS 687 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 3idpB1 ALA 688 H 0.00 0.09 -0.17 -0.55 8.40 7.78 3idpB1 ALA 688 HA 0.01 0.11 0.48 -0.75 4.34 4.19 3idpB1 ALA 688 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 3idpB1 MET 689 H 0.01 0.26 -0.39 -0.55 8.47 7.80 3idpB1 MET 689 HA 0.02 0.08 0.56 -0.75 4.52 4.43 3idpB1 MET 689 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 3idpB1 MET 689 HB3 -0.00 0.26 0.07 -0.04 2.03 2.32 3idpB1 MET 689 HG2 -0.01 0.02 -0.08 -0.04 2.63 2.52 3idpB1 MET 689 HG3 -0.01 0.02 -0.36 -0.04 2.56 2.17 3idpB1 MET 689 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 3idpB1 LYS 690 H 0.00 0.42 -0.08 -0.55 8.42 8.21 3idpB1 LYS 690 HA 0.00 0.03 0.37 -0.75 4.32 3.98 3idpB1 LYS 690 HB2 -0.00 0.09 0.05 -0.04 1.87 1.97 3idpB1 LYS 690 HB3 0.00 0.08 0.05 -0.04 1.79 1.89 3idpB1 LYS 690 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 3idpB1 LYS 690 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 3idpB1 LYS 690 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 3idpB1 LYS 690 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3idpB1 LYS 690 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.81 3idpB1 LYS 690 HE3 0.01 0.28 0.04 -0.04 2.99 3.27 3idpB1 ARG 691 H 0.01 0.33 -0.38 -0.55 8.46 7.87 3idpB1 ARG 691 HA 0.01 0.05 0.46 -0.75 4.34 4.11 3idpB1 ARG 691 HB2 0.01 0.13 0.14 -0.04 1.90 2.14 3idpB1 ARG 691 HB3 0.01 0.08 0.08 -0.04 1.80 1.93 3idpB1 ARG 691 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 3idpB1 ARG 691 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 3idpB1 ARG 691 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3idpB1 ARG 691 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 3idpB1 LEU 692 H 0.02 0.45 -0.14 -0.55 8.37 8.15 3idpB1 LEU 692 HA 0.02 -0.01 0.34 -0.75 4.35 3.95 3idpB1 LEU 692 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 3idpB1 LEU 692 HB3 0.04 0.12 0.19 -0.04 1.64 1.95 3idpB1 LEU 692 HG 0.10 0.00 -0.32 -0.04 1.64 1.38 3idpB1 LEU 692 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 3idpB1 LEU 692 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 3idpB1 MET 693 H 0.02 0.61 -0.17 -0.55 8.47 8.38 3idpB1 MET 693 HA 0.00 -0.01 0.45 -0.75 4.52 4.21 3idpB1 MET 693 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 3idpB1 MET 693 HB3 0.00 0.12 0.08 -0.04 2.03 2.19 3idpB1 MET 693 HG2 -0.02 -0.01 -0.21 -0.04 2.63 2.36 3idpB1 MET 693 HG3 -0.03 0.03 -0.00 -0.04 2.56 2.51 3idpB1 MET 693 HE3 -0.02 -0.01 -0.16 -0.04 2.10 1.87 3idpB1 ALA 694 H 0.01 0.53 -0.13 -0.55 8.40 8.26 3idpB1 ALA 694 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3idpB1 ALA 694 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3idpB1 GLU 695 H 0.01 0.54 -0.19 -0.55 8.60 8.42 3idpB1 GLU 695 HA 0.02 -0.00 0.47 -0.75 4.29 4.02 3idpB1 GLU 695 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 3idpB1 GLU 695 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3idpB1 GLU 695 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 3idpB1 GLU 695 HG3 0.01 0.07 0.07 -0.04 2.34 2.45 3idpB1 CYS 696 H 0.02 0.56 -0.09 -0.55 8.50 8.43 3idpB1 CYS 696 HA 0.02 0.00 0.48 -0.75 4.58 4.34 3idpB1 CYS 696 HB2 0.02 0.15 0.20 -0.04 2.97 3.30 3idpB1 CYS 696 HB3 0.04 -0.04 -0.01 -0.04 2.97 2.92 3idpB1 LEU 697 H -0.01 0.29 -0.47 -0.55 8.37 7.64 3idpB1 LEU 697 HA -0.14 0.12 0.68 -0.75 4.35 4.25 3idpB1 LEU 697 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 3idpB1 LEU 697 HB3 -0.08 -0.07 0.13 -0.04 1.64 1.58 3idpB1 LEU 697 HG -0.16 0.15 -0.09 -0.04 1.64 1.50 3idpB1 LEU 697 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.58 3idpB1 LEU 697 HD23 -0.69 -0.01 -0.15 -0.04 0.89 -0.01 3idpB1 LYS 698 H 0.06 0.26 -0.46 -0.55 8.42 7.73 3idpB1 LYS 698 HA 0.05 -0.04 0.35 -0.75 4.32 3.93 3idpB1 LYS 698 HB2 0.05 0.12 -0.01 -0.04 1.87 1.99 3idpB1 LYS 698 HB3 0.04 -0.19 -0.02 -0.04 1.79 1.58 3idpB1 LYS 698 HG2 0.03 0.21 0.16 -0.04 1.46 1.82 3idpB1 LYS 698 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 3idpB1 LYS 698 HD2 0.02 -0.13 0.04 -0.04 1.69 1.59 3idpB1 LYS 698 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3idpB1 LYS 698 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 3idpB1 LYS 698 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 3idpB1 LYS 699 H 0.04 0.08 0.19 -0.55 8.42 8.17 3idpB1 LYS 699 HA 0.02 0.13 0.42 -0.75 4.32 4.13 3idpB1 LYS 699 HB2 -0.00 -0.07 0.11 -0.04 1.87 1.86 3idpB1 LYS 699 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 3idpB1 LYS 699 HG2 0.02 0.08 0.09 -0.04 1.46 1.61 3idpB1 LYS 699 HG3 0.04 -0.02 0.13 -0.04 1.46 1.57 3idpB1 LYS 699 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 3idpB1 LYS 699 HD3 -0.03 0.04 0.09 -0.04 1.68 1.74 3idpB1 LYS 699 HE2 0.02 -0.08 0.04 -0.04 2.99 2.92 3idpB1 LYS 699 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 3idpB1 LYS 700 H 0.01 0.04 -0.12 -0.55 8.42 7.80 3idpB1 LYS 700 HA -0.01 0.08 0.74 -0.75 4.32 4.38 3idpB1 LYS 700 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 3idpB1 LYS 700 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 3idpB1 LYS 700 HG2 0.00 -0.21 -0.14 -0.04 1.46 1.07 3idpB1 LYS 700 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 3idpB1 LYS 700 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.69 3idpB1 LYS 700 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 3idpB1 LYS 700 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 3idpB1 LYS 700 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3idpB1 ARG 701 H -0.01 0.20 0.16 -0.55 8.46 8.26 3idpB1 ARG 701 HA 0.02 0.13 0.35 -0.75 4.34 4.09 3idpB1 ARG 701 HB2 -0.02 0.04 0.20 -0.04 1.90 2.08 3idpB1 ARG 701 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 3idpB1 ARG 701 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3idpB1 ARG 701 HG3 -0.03 0.05 0.05 -0.04 1.67 1.70 3idpB1 ARG 701 HD2 0.01 0.01 -0.11 -0.04 3.22 3.08 3idpB1 ARG 701 HD3 -0.00 -0.12 -0.03 -0.04 3.22 3.03 3idpB1 ASP 702 H 0.01 0.06 -0.15 -0.55 8.40 7.77 3idpB1 ASP 702 HA 0.02 0.12 0.29 -0.75 4.63 4.31 3idpB1 ASP 702 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 3idpB1 ASP 702 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 3idpB1 GLU 703 H 0.02 0.19 -0.41 -0.55 8.60 7.85 3idpB1 GLU 703 HA 0.01 0.04 0.59 -0.75 4.29 4.19 3idpB1 GLU 703 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 3idpB1 GLU 703 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 3idpB1 GLU 703 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3idpB1 GLU 703 HG3 0.01 -0.08 -0.03 -0.04 2.34 2.20 3idpB1 ARG 704 H 0.03 0.28 -0.24 -0.55 8.46 7.98 3idpB1 ARG 704 HA 0.02 0.24 0.43 -0.75 4.34 4.28 3idpB1 ARG 704 HB2 0.05 -0.10 0.15 -0.04 1.90 1.95 3idpB1 ARG 704 HB3 0.04 0.00 0.11 -0.04 1.80 1.91 3idpB1 ARG 704 HG2 0.06 -0.07 -0.03 -0.04 1.67 1.59 3idpB1 ARG 704 HG3 0.06 0.10 0.10 -0.04 1.67 1.89 3idpB1 ARG 704 HD2 0.13 0.26 0.03 -0.04 3.22 3.60 3idpB1 ARG 704 HD3 0.18 0.25 -0.14 -0.04 3.22 3.47 3idpB1 PRO 705 HA -0.02 0.01 0.45 -0.51 4.44 4.37 3idpB1 PRO 705 HB2 -0.08 -0.02 -0.05 -0.04 2.28 2.09 3idpB1 PRO 705 HB3 -0.03 0.01 0.07 -0.04 2.02 2.04 3idpB1 PRO 705 HG2 -0.07 -0.02 -0.02 -0.04 2.03 1.88 3idpB1 PRO 705 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.96 3idpB1 PRO 705 HD2 -0.00 0.22 -0.05 -0.04 3.68 3.81 3idpB1 PRO 705 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 3idpB1 LEU 706 H -0.04 0.06 0.18 -0.55 8.37 8.03 3idpB1 LEU 706 HA -0.08 0.20 0.72 -0.75 4.35 4.43 3idpB1 LEU 706 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 3idpB1 LEU 706 HB3 0.01 -0.05 0.15 -0.04 1.64 1.71 3idpB1 LEU 706 HG 0.03 0.10 0.01 -0.04 1.64 1.75 3idpB1 LEU 706 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 3idpB1 LEU 706 HD23 0.13 0.02 -0.03 -0.04 0.89 0.96 3idpB1 PHE 707 H 0.06 0.17 0.12 -0.55 8.34 8.14 3idpB1 PHE 707 HA -0.15 0.05 0.29 -0.75 4.62 4.06 3idpB1 PHE 707 HB2 -0.20 0.05 0.09 -0.04 3.15 3.05 3idpB1 PHE 707 HB3 -0.21 0.04 0.02 -0.04 3.06 2.87 3idpB1 PHE 707 HD2 -0.38 -0.02 0.02 -0.04 7.28 6.87 3idpB1 PHE 707 HE2 -0.73 -0.01 -0.09 -0.04 7.38 6.52 3idpB1 PHE 707 HZ -0.11 0.05 -0.12 -0.04 7.32 7.11 3idpB1 PRO 708 HA 0.01 0.11 0.58 -0.51 4.44 4.64 3idpB1 PRO 708 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 3idpB1 PRO 708 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 3idpB1 PRO 708 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 3idpB1 PRO 708 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3idpB1 PRO 708 HD2 -0.00 0.02 -0.10 -0.04 3.68 3.56 3idpB1 PRO 708 HD3 0.03 0.07 0.11 -0.04 3.65 3.82 3idpB1 GLN 709 H -0.02 0.14 -0.20 -0.55 8.47 7.85 3idpB1 GLN 709 HA -0.01 0.05 0.46 -0.75 4.36 4.11 3idpB1 GLN 709 HB2 -0.03 -0.03 0.16 -0.04 2.15 2.21 3idpB1 GLN 709 HB3 -0.03 0.06 -0.04 -0.04 2.02 1.97 3idpB1 GLN 709 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.40 3idpB1 GLN 709 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 3idpB1 GLN 709 HE21 -0.00 0.09 0.01 -0.04 6.97 7.02 3idpB1 GLN 709 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65 3idpB1 ILE 710 H -0.08 0.49 -0.12 -0.55 8.25 7.99 3idpB1 ILE 710 HA -0.02 0.03 0.34 -0.75 4.18 3.78 3idpB1 ILE 710 HB -0.17 0.01 0.07 -0.04 1.89 1.77 3idpB1 ILE 710 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 3idpB1 ILE 710 HG13 -0.16 -0.03 -0.13 -0.04 1.21 0.85 3idpB1 ILE 710 HG23 -0.16 -0.00 -0.19 -0.04 0.93 0.54 3idpB1 ILE 710 HD13 -0.76 0.01 -0.34 -0.04 0.88 -0.25 3idpB1 LEU 711 H 0.01 0.58 -0.11 -0.55 8.37 8.30 3idpB1 LEU 711 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 3idpB1 LEU 711 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 3idpB1 LEU 711 HB3 0.02 0.08 0.12 -0.04 1.64 1.81 3idpB1 LEU 711 HG 0.02 -0.04 -0.10 -0.04 1.64 1.49 3idpB1 LEU 711 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3idpB1 LEU 711 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 3idpB1 ALA 712 H 0.01 0.58 -0.15 -0.55 8.40 8.30 3idpB1 ALA 712 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3idpB1 ALA 712 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3idpB1 SER 713 H 0.01 0.67 -0.09 -0.55 8.46 8.50 3idpB1 SER 713 HA 0.02 -0.03 0.43 -0.75 4.49 4.15 3idpB1 SER 713 HB2 0.03 0.15 0.15 -0.04 3.95 4.24 3idpB1 SER 713 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 3idpB1 ILE 714 H 0.04 0.62 -0.09 -0.55 8.25 8.27 3idpB1 ILE 714 HA 0.05 -0.02 0.48 -0.75 4.18 3.94 3idpB1 ILE 714 HB 0.06 0.08 0.12 -0.04 1.89 2.11 3idpB1 ILE 714 HG12 0.11 -0.06 -0.04 -0.04 1.49 1.45 3idpB1 ILE 714 HG13 0.10 0.17 -0.01 -0.04 1.21 1.43 3idpB1 ILE 714 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.79 3idpB1 ILE 714 HD13 0.27 -0.03 -0.20 -0.04 0.88 0.89 3idpB1 GLU 715 H 0.03 0.74 0.01 -0.55 8.60 8.83 3idpB1 GLU 715 HA 0.02 0.00 0.44 -0.75 4.29 3.99 3idpB1 GLU 715 HB2 0.02 0.15 0.12 -0.04 2.09 2.33 3idpB1 GLU 715 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 3idpB1 GLU 715 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 3idpB1 GLU 715 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 3idpB1 LEU 716 H 0.02 0.33 -0.47 -0.55 8.37 7.70 3idpB1 LEU 716 HA 0.01 0.06 0.56 -0.75 4.35 4.23 3idpB1 LEU 716 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 3idpB1 LEU 716 HB3 0.01 0.11 0.21 -0.04 1.64 1.92 3idpB1 LEU 716 HG 0.01 -0.05 -0.15 -0.04 1.64 1.41 3idpB1 LEU 716 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3idpB1 LEU 716 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3idpB1 LEU 717 H 0.02 0.47 0.04 -0.55 8.37 8.35 3idpB1 LEU 717 HA 0.01 0.01 0.47 -0.75 4.35 4.09 3idpB1 LEU 717 HB2 0.01 -0.11 0.09 -0.04 1.64 1.59 3idpB1 LEU 717 HB3 0.01 0.04 0.12 -0.04 1.64 1.78 3idpB1 LEU 717 HG 0.02 0.21 0.03 -0.04 1.64 1.86 3idpB1 LEU 717 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.74 3idpB1 LEU 717 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 3idpB1 ALA 718 H 0.01 0.52 -0.29 -0.55 8.40 8.09 3idpB1 ALA 718 HA 0.01 -0.05 0.29 -0.75 4.34 3.84 3idpB1 ALA 718 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 3idpB1 ARG 719 H 0.01 0.24 -0.93 -0.55 8.46 7.22 3idpB1 ARG 719 HA 0.00 0.08 0.64 -0.75 4.34 4.31 3idpB1 ARG 719 HB2 0.01 0.19 0.13 -0.04 1.90 2.18 3idpB1 ARG 719 HB3 0.00 -0.08 0.01 -0.04 1.80 1.70 3idpB1 ARG 719 HG2 0.00 -0.08 0.03 -0.04 1.67 1.59 3idpB1 ARG 719 HG3 0.01 0.01 -0.07 -0.04 1.67 1.57 3idpB1 ARG 719 HD2 0.01 0.21 0.17 -0.04 3.22 3.56 3idpB1 ARG 719 HD3 0.01 -0.10 0.04 -0.04 3.22 3.13 3idpB1 SER 720 H 0.00 0.35 -0.00 -0.55 8.46 8.27 3idpB1 SER 720 HA 0.00 0.11 0.41 -0.75 4.49 4.26 3idpB1 SER 720 HB2 0.00 0.05 0.15 -0.04 3.95 4.12 3idpB1 SER 720 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94