============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 12 1.000 32.192 27.594 2.714 -99.200 -91.000 TRP 14 1.040 31.408 25.710 9.037 -99.200 -91.000 TRP6 14 1.020 29.365 25.700 7.823 -99.200 -91.000 PHE 17 1.000 44.004 32.971 10.674 -99.200 -91.000 HIS 21 0.900 52.851 24.182 17.836 -99.200 -91.000 TRP 33 1.040 32.114 23.137 23.748 -99.200 -91.000 TRP6 33 1.020 33.770 22.080 25.089 -99.200 -91.000 HIS 39 0.900 47.584 17.959 11.414 -99.200 -91.000 TYR 42 0.840 49.588 18.828 22.118 -99.200 -91.000 HIS 46 0.900 56.957 23.520 15.885 -99.200 -91.000 PHE 53 1.000 43.060 36.086 15.928 -99.200 -91.000 HIS 56 0.900 35.336 40.041 7.753 -99.200 -91.000 HIS 68 0.900 36.394 35.096 19.747 -99.200 -91.000 HIS 76 0.900 40.199 9.788 20.189 -99.200 -91.000 TYR 79 0.840 48.228 13.690 16.927 -99.200 -91.000 TYR 85 0.840 55.995 9.015 7.040 -99.200 -91.000 PHE 87 1.000 49.210 12.982 10.030 -99.200 -91.000 PHE 117 1.000 25.471 13.220 7.050 -99.200 -91.000 TYR 118 0.840 31.638 9.980 6.941 -99.200 -91.000 TYR 125 0.840 30.327 23.134 -1.257 -99.200 -91.000 PHE 129 1.000 40.378 31.966 7.184 -99.200 -91.000 HIS 138 0.900 47.278 38.128 2.048 -99.200 -91.000 PHE 142 1.000 33.549 28.144 -2.219 -99.200 -91.000 TRP 156 1.040 47.469 8.321 -5.234 -99.200 -91.000 TRP6 156 1.020 47.729 9.683 -3.331 -99.200 -91.000 PHE 166 1.000 42.231 5.259 3.883 -99.200 -91.000 PHE 171 1.000 35.797 11.787 4.882 -99.200 -91.000 HIS 175 0.900 40.389 10.779 -9.563 -99.200 -91.000 PHE 191 1.000 34.514 16.440 2.232 -99.200 -91.000 TRP 201 1.040 25.147 23.816 4.692 -99.200 -91.000 TRP6 201 1.020 26.758 23.767 2.955 -99.200 -91.000 TRP 209 1.040 46.646 11.289 6.657 -99.200 -91.000 TRP6 209 1.020 47.604 9.968 4.960 -99.200 -91.000 TYR 217 0.840 42.323 9.097 -4.489 -99.200 -91.000 PHE 219 1.000 44.604 9.518 2.506 -99.200 -91.000 TYR 220 0.840 39.427 15.706 3.744 -99.200 -91.000 TYR 226 0.840 37.647 9.998 16.056 -99.200 -91.000 TRP 229 1.040 36.979 11.989 22.773 -99.200 -91.000 TRP6 229 1.020 37.764 13.936 21.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qy0B1 ILE 447 HA -0.00 0.00 0.13 -0.75 4.18 3.56 2qy0B1 ILE 447 HB -0.03 -0.02 -0.18 -0.04 1.89 1.62 2qy0B1 ILE 447 HG12 -0.03 -0.01 -0.18 -0.04 1.49 1.23 2qy0B1 ILE 447 HG13 -0.05 0.04 -0.30 -0.04 1.21 0.86 2qy0B1 ILE 447 HG23 -0.04 -0.05 -0.47 -0.04 0.93 0.33 2qy0B1 ILE 447 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.57 2qy0B1 ILE 448 H -0.01 0.55 0.11 -0.55 8.25 8.35 2qy0B1 ILE 448 HA -0.02 -0.03 0.81 -0.75 4.18 4.19 2qy0B1 ILE 448 HB -0.01 0.06 0.03 -0.04 1.89 1.92 2qy0B1 ILE 448 HG12 -0.00 -0.03 -0.37 -0.04 1.49 1.05 2qy0B1 ILE 448 HG13 0.00 0.07 -0.34 -0.04 1.21 0.91 2qy0B1 ILE 448 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.75 2qy0B1 ILE 448 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 2qy0B1 GLY 449 H -0.03 0.08 0.14 -0.55 8.43 8.07 2qy0B1 GLY 449 HA2 -0.04 0.02 0.33 -0.51 4.01 3.82 2qy0B1 GLY 449 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.76 2qy0B1 GLY 450 H -0.07 0.06 -0.49 -0.55 8.43 7.38 2qy0B1 GLY 450 HA2 -0.17 0.14 0.86 -0.51 4.01 4.33 2qy0B1 GLY 450 HA3 -0.17 0.06 0.12 -0.51 4.01 3.52 2qy0B1 GLN 451 H -0.53 0.51 0.31 -0.55 8.47 8.21 2qy0B1 GLN 451 HA -0.15 0.15 0.85 -0.75 4.36 4.46 2qy0B1 GLN 451 HB2 -0.73 0.01 -0.05 -0.04 2.15 1.33 2qy0B1 GLN 451 HB3 -0.14 0.02 0.06 -0.04 2.02 1.92 2qy0B1 GLN 451 HG2 -0.12 0.02 -0.08 -0.04 2.40 2.17 2qy0B1 GLN 451 HG3 -0.28 -0.04 -0.18 -0.04 2.39 1.85 2qy0B1 GLN 451 HE21 0.14 -0.01 -0.04 -0.04 6.97 7.01 2qy0B1 GLN 451 HE22 -0.20 -0.00 -0.02 -0.04 7.69 7.43 2qy0B1 LYS 452 H -0.04 0.09 0.13 -0.55 8.42 8.05 2qy0B1 LYS 452 HA 0.03 0.22 0.70 -0.75 4.32 4.52 2qy0B1 LYS 452 HB2 0.03 -0.08 0.14 -0.04 1.87 1.92 2qy0B1 LYS 452 HB3 0.06 0.13 -0.04 -0.04 1.79 1.90 2qy0B1 LYS 452 HG2 0.04 0.09 0.02 -0.04 1.46 1.57 2qy0B1 LYS 452 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2qy0B1 LYS 452 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 2qy0B1 LYS 452 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 2qy0B1 ALA 453 H 0.14 0.69 0.22 -0.55 8.40 8.90 2qy0B1 ALA 453 HA 0.46 0.04 0.56 -0.75 4.34 4.64 2qy0B1 ALA 453 HB3 0.21 -0.02 -0.10 -0.04 1.41 1.46 2qy0B1 LYS 454 H 0.02 0.13 0.09 -0.55 8.42 8.11 2qy0B1 LYS 454 HA -0.01 0.13 0.76 -0.75 4.32 4.45 2qy0B1 LYS 454 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.81 2qy0B1 LYS 454 HB3 -0.07 0.12 -0.02 -0.04 1.79 1.77 2qy0B1 LYS 454 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2qy0B1 LYS 454 HG3 0.03 0.05 -0.14 -0.04 1.46 1.36 2qy0B1 LYS 454 HD2 0.04 0.02 -0.04 -0.04 1.69 1.68 2qy0B1 LYS 454 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2qy0B1 MET 455 H -0.08 0.14 0.08 -0.55 8.47 8.06 2qy0B1 MET 455 HA -0.17 -0.03 0.39 -0.75 4.52 3.96 2qy0B1 MET 455 HB2 -0.12 0.01 0.13 -0.04 2.15 2.13 2qy0B1 MET 455 HB3 -0.16 0.08 -0.03 -0.04 2.03 1.88 2qy0B1 MET 455 HG2 -0.20 -0.05 0.10 -0.04 2.63 2.43 2qy0B1 MET 455 HG3 -0.19 0.05 0.07 -0.04 2.56 2.45 2qy0B1 MET 455 HE3 -0.23 -0.01 -0.00 -0.04 2.10 1.82 2qy0B1 GLY 456 H -0.21 0.09 0.11 -0.55 8.43 7.88 2qy0B1 GLY 456 HA2 -0.24 0.16 0.35 -0.51 4.01 3.77 2qy0B1 GLY 456 HA3 -0.21 0.18 0.64 -0.51 4.01 4.11 2qy0B1 ASN 457 H -0.34 0.57 -0.16 -0.55 8.53 8.06 2qy0B1 ASN 457 HA -0.74 0.09 0.39 -0.75 4.76 3.75 2qy0B1 ASN 457 HB2 -0.45 -0.04 0.10 -0.04 2.88 2.45 2qy0B1 ASN 457 HB3 -1.51 -0.01 -0.02 -0.04 2.79 1.20 2qy0B1 ASN 457 HD21 -0.23 -0.01 -0.06 -0.04 7.03 6.69 2qy0B1 ASN 457 HD22 -0.41 0.05 -0.13 -0.04 7.74 7.21 2qy0B1 PHE 458 H -0.48 0.05 -0.25 -0.55 8.34 7.10 2qy0B1 PHE 458 HA -1.83 0.22 0.76 -0.75 4.62 3.01 2qy0B1 PHE 458 HB2 -0.52 -0.02 0.11 -0.04 3.15 2.68 2qy0B1 PHE 458 HB3 -0.86 -0.01 0.08 -0.04 3.06 2.24 2qy0B1 PHE 458 HD2 -0.22 -0.01 -0.10 -0.04 7.28 6.91 2qy0B1 PHE 458 HE2 -0.48 -0.02 -0.12 -0.04 7.38 6.72 2qy0B1 PHE 458 HZ -1.06 0.01 -0.14 -0.04 7.32 6.09 2qy0B1 PRO 459 HA -0.26 0.14 0.25 -0.51 4.44 4.06 2qy0B1 PRO 459 HB2 -0.09 -0.17 -0.14 -0.04 2.28 1.84 2qy0B1 PRO 459 HB3 -0.21 0.12 -0.12 -0.04 2.02 1.77 2qy0B1 PRO 459 HG2 -0.15 0.06 -0.06 -0.04 2.03 1.84 2qy0B1 PRO 459 HG3 -0.24 0.12 -0.03 -0.04 2.03 1.83 2qy0B1 PRO 459 HD2 -1.45 0.15 -0.05 -0.04 3.68 2.28 2qy0B1 PRO 459 HD3 -0.67 0.41 -0.46 -0.04 3.65 2.89 2qy0B1 TRP 460 H -0.93 0.02 -0.34 -0.55 7.97 6.18 2qy0B1 TRP 460 HA 0.03 0.20 0.75 -0.75 4.62 4.84 2qy0B1 TRP 460 HB2 0.06 -0.18 0.27 -0.04 3.23 3.34 2qy0B1 TRP 460 HB3 0.03 0.13 0.14 -0.04 3.23 3.49 2qy0B1 TRP 460 HD1 0.08 -0.01 -0.20 -0.04 7.22 7.05 2qy0B1 TRP 460 HE1 0.12 -0.03 -0.05 -0.04 10.20 10.20 2qy0B1 TRP 460 HE3 -0.05 0.18 -0.23 -0.04 7.59 7.44 2qy0B1 TRP 460 HZ2 0.15 -0.03 -0.05 -0.04 7.44 7.47 2qy0B1 TRP 460 HZ3 -0.34 0.04 -0.02 -0.04 7.13 6.77 2qy0B1 TRP 460 HH2 -1.09 0.02 -0.00 -0.04 7.19 6.08 2qy0B1 GLN 461 H -0.27 0.38 -0.20 -0.55 8.47 7.83 2qy0B1 GLN 461 HA 0.22 0.10 0.46 -0.75 4.36 4.38 2qy0B1 GLN 461 HB2 -0.16 -0.09 0.13 -0.04 2.15 1.99 2qy0B1 GLN 461 HB3 -0.07 0.05 0.15 -0.04 2.02 2.10 2qy0B1 GLN 461 HG2 -0.23 -0.10 -0.07 -0.04 2.40 1.95 2qy0B1 GLN 461 HG3 0.24 0.09 -0.28 -0.04 2.39 2.39 2qy0B1 GLN 461 HE21 0.10 -0.08 0.23 -0.04 6.97 7.19 2qy0B1 GLN 461 HE22 0.26 0.36 0.20 -0.04 7.69 8.46 2qy0B1 VAL 462 H 0.23 0.41 0.40 -0.55 8.24 8.73 2qy0B1 VAL 462 HA 0.23 0.23 0.93 -0.75 4.13 4.77 2qy0B1 VAL 462 HB 0.17 -0.17 -0.13 -0.04 2.12 1.95 2qy0B1 VAL 462 HG13 0.12 0.03 -0.24 -0.04 0.97 0.83 2qy0B1 VAL 462 HG23 0.15 0.06 -0.33 -0.04 0.95 0.79 2qy0B1 PHE 463 H 0.34 0.69 0.29 -0.55 8.34 9.11 2qy0B1 PHE 463 HA 0.18 0.25 1.01 -0.75 4.62 5.31 2qy0B1 PHE 463 HB2 -0.37 -0.04 -0.06 -0.04 3.15 2.63 2qy0B1 PHE 463 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 2qy0B1 PHE 463 HD2 -0.69 -0.06 -0.22 -0.04 7.28 6.26 2qy0B1 PHE 463 HE2 -0.13 -0.01 -0.12 -0.04 7.38 7.07 2qy0B1 PHE 463 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 2qy0B1 THR 464 H -0.19 0.72 0.21 -0.55 8.28 8.47 2qy0B1 THR 464 HA 0.10 0.36 1.10 -0.75 4.39 5.20 2qy0B1 THR 464 HB -0.02 0.01 -0.03 -0.04 4.32 4.23 2qy0B1 THR 464 HG23 0.03 -0.01 -0.34 -0.04 1.22 0.86 2qy0B1 ASN 465 H 0.05 0.56 0.09 -0.55 8.53 8.69 2qy0B1 ASN 465 HA -0.06 0.28 0.53 -0.75 4.76 4.76 2qy0B1 ASN 465 HB2 0.19 0.01 -0.13 -0.04 2.88 2.92 2qy0B1 ASN 465 HB3 0.22 -0.02 0.10 -0.04 2.79 3.04 2qy0B1 ASN 465 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.99 2qy0B1 ASN 465 HD22 0.14 -0.02 -0.02 -0.04 7.74 7.81 2qy0B1 ILE 466 H -0.06 0.30 0.04 -0.55 8.25 7.97 2qy0B1 ILE 466 HA -0.15 0.36 0.90 -0.75 4.18 4.53 2qy0B1 ILE 466 HB -0.13 0.03 0.18 -0.04 1.89 1.93 2qy0B1 ILE 466 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.29 2qy0B1 ILE 466 HG13 -0.06 -0.18 -0.16 -0.04 1.21 0.77 2qy0B1 ILE 466 HG23 -0.38 0.07 -0.09 -0.04 0.93 0.49 2qy0B1 ILE 466 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.60 2qy0B1 HIS 467 H -0.04 0.23 0.08 -0.55 8.41 8.14 2qy0B1 HIS 467 HA -0.09 0.20 0.86 -0.75 4.63 4.85 2qy0B1 HIS 467 HB2 -0.08 0.01 0.12 -0.04 3.26 3.27 2qy0B1 HIS 467 HB3 -0.25 -0.07 0.21 -0.04 3.20 3.05 2qy0B1 HIS 467 HD2 -0.17 0.21 -0.16 -0.04 6.97 6.82 2qy0B1 HIS 467 HE1 -0.24 -0.03 -0.21 -0.04 7.75 7.22 2qy0B1 GLY 468 H 0.00 0.17 -0.45 -0.55 8.43 7.61 2qy0B1 GLY 468 HA2 0.04 0.01 0.30 -0.51 4.01 3.86 2qy0B1 GLY 468 HA3 0.06 0.20 0.71 -0.51 4.01 4.47 2qy0B1 ARG 469 H 0.01 0.09 0.14 -0.55 8.46 8.14 2qy0B1 ARG 469 HA -0.22 0.28 0.61 -0.75 4.34 4.25 2qy0B1 ARG 469 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.93 2qy0B1 ARG 469 HB3 -0.02 -0.09 0.15 -0.04 1.80 1.80 2qy0B1 ARG 469 HG2 -0.21 0.10 -0.04 -0.04 1.67 1.48 2qy0B1 ARG 469 HG3 -0.63 0.05 0.11 -0.04 1.67 1.17 2qy0B1 ARG 469 HD2 0.08 -0.05 -0.01 -0.04 3.22 3.19 2qy0B1 ARG 469 HD3 0.19 0.06 -0.08 -0.04 3.22 3.35 2qy0B1 GLY 470 H -0.32 0.64 0.41 -0.55 8.43 8.62 2qy0B1 GLY 470 HA2 -0.03 0.09 0.42 -0.51 4.01 3.98 2qy0B1 GLY 470 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.79 2qy0B1 GLY 471 H 0.02 0.65 0.21 -0.55 8.43 8.76 2qy0B1 GLY 471 HA2 0.13 0.37 1.09 -0.51 4.01 5.09 2qy0B1 GLY 471 HA3 0.11 -0.05 0.39 -0.51 4.01 3.96 2qy0B1 GLY 472 H 0.17 0.40 0.39 -0.55 8.43 8.84 2qy0B1 GLY 472 HA2 0.12 0.47 0.76 -0.51 4.01 4.85 2qy0B1 GLY 472 HA3 0.12 -0.03 0.24 -0.51 4.01 3.83 2qy0B1 ALA 473 H 0.15 0.53 0.39 -0.55 8.40 8.93 2qy0B1 ALA 473 HA 0.33 0.39 0.84 -0.75 4.34 5.15 2qy0B1 ALA 473 HB3 0.17 -0.04 0.07 -0.04 1.41 1.57 2qy0B1 LEU 474 H 0.30 0.54 0.32 -0.55 8.37 8.99 2qy0B1 LEU 474 HA 0.15 0.21 0.68 -0.75 4.35 4.63 2qy0B1 LEU 474 HB2 0.13 0.04 0.04 -0.04 1.64 1.81 2qy0B1 LEU 474 HB3 0.21 -0.07 0.08 -0.04 1.64 1.82 2qy0B1 LEU 474 HG 0.12 0.04 -0.39 -0.04 1.64 1.37 2qy0B1 LEU 474 HD13 0.06 0.04 -0.16 -0.04 0.93 0.83 2qy0B1 LEU 474 HD23 0.08 -0.03 -0.29 -0.04 0.89 0.61 2qy0B1 LEU 475 H 0.18 0.66 0.26 -0.55 8.37 8.92 2qy0B1 LEU 475 HA 0.09 0.16 0.79 -0.75 4.35 4.64 2qy0B1 LEU 475 HB2 0.16 -0.06 -0.01 -0.04 1.64 1.69 2qy0B1 LEU 475 HB3 0.05 -0.02 0.03 -0.04 1.64 1.65 2qy0B1 LEU 475 HG 0.11 0.01 -0.20 -0.04 1.64 1.52 2qy0B1 LEU 475 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 2qy0B1 LEU 475 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2qy0B1 GLY 476 H 0.09 0.15 0.10 -0.55 8.43 8.22 2qy0B1 GLY 476 HA2 0.09 0.06 0.33 -0.51 4.01 3.99 2qy0B1 GLY 476 HA3 0.17 0.01 0.50 -0.51 4.01 4.18 2qy0B1 ASP 477 H 0.14 0.09 0.22 -0.55 8.40 8.31 2qy0B1 ASP 477 HA 0.07 0.25 0.84 -0.75 4.63 5.03 2qy0B1 ASP 477 HB2 0.04 0.22 0.22 -0.04 2.71 3.15 2qy0B1 ASP 477 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.65 2qy0B1 ARG 478 H 0.15 0.07 0.19 -0.55 8.46 8.32 2qy0B1 ARG 478 HA -0.09 0.16 0.46 -0.75 4.34 4.11 2qy0B1 ARG 478 HB2 -0.29 0.08 0.11 -0.04 1.90 1.77 2qy0B1 ARG 478 HB3 -0.09 0.02 -0.14 -0.04 1.80 1.54 2qy0B1 ARG 478 HG2 0.02 -0.13 -0.03 -0.04 1.67 1.49 2qy0B1 ARG 478 HG3 -0.77 0.03 -0.10 -0.04 1.67 0.79 2qy0B1 ARG 478 HD2 -0.06 -0.04 -0.07 -0.04 3.22 3.01 2qy0B1 ARG 478 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2qy0B1 TRP 479 H 0.22 0.38 0.24 -0.55 7.97 8.26 2qy0B1 TRP 479 HA 0.01 0.37 1.14 -0.75 4.62 5.38 2qy0B1 TRP 479 HB2 0.01 -0.01 0.06 -0.04 3.23 3.26 2qy0B1 TRP 479 HB3 0.01 0.01 0.02 -0.04 3.23 3.23 2qy0B1 TRP 479 HD1 0.00 -0.15 -0.08 -0.04 7.22 6.95 2qy0B1 TRP 479 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.14 2qy0B1 TRP 479 HE3 -0.02 0.02 -0.28 -0.04 7.59 7.27 2qy0B1 TRP 479 HZ2 -0.03 -0.00 -0.08 -0.04 7.44 7.28 2qy0B1 TRP 479 HZ3 -0.06 -0.02 -0.24 -0.04 7.13 6.77 2qy0B1 TRP 479 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.07 2qy0B1 ILE 480 H 0.27 0.64 0.33 -0.55 8.25 8.94 2qy0B1 ILE 480 HA 0.16 0.24 0.94 -0.75 4.18 4.77 2qy0B1 ILE 480 HB 0.09 -0.04 0.02 -0.04 1.89 1.91 2qy0B1 ILE 480 HG12 0.08 -0.00 -0.21 -0.04 1.49 1.32 2qy0B1 ILE 480 HG13 0.07 0.06 -0.64 -0.04 1.21 0.66 2qy0B1 ILE 480 HG23 0.10 -0.02 -0.28 -0.04 0.93 0.69 2qy0B1 ILE 480 HD13 -0.00 0.00 -0.27 -0.04 0.88 0.57 2qy0B1 LEU 481 H 0.15 0.68 0.34 -0.55 8.37 9.00 2qy0B1 LEU 481 HA 0.16 0.20 0.97 -0.75 4.35 4.92 2qy0B1 LEU 481 HB2 0.12 -0.03 0.08 -0.04 1.64 1.76 2qy0B1 LEU 481 HB3 0.12 -0.02 0.18 -0.04 1.64 1.88 2qy0B1 LEU 481 HG 0.12 0.04 -0.07 -0.04 1.64 1.68 2qy0B1 LEU 481 HD13 0.16 0.03 0.06 -0.04 0.93 1.14 2qy0B1 LEU 481 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2qy0B1 THR 482 H 0.12 0.60 0.38 -0.55 8.28 8.83 2qy0B1 THR 482 HA 0.08 0.36 0.66 -0.75 4.39 4.74 2qy0B1 THR 482 HB 0.07 0.03 -0.28 -0.04 4.32 4.10 2qy0B1 THR 482 HG23 0.04 -0.00 -0.35 -0.04 1.22 0.87 2qy0B1 ALA 483 H -0.03 0.23 0.20 -0.55 8.40 8.25 2qy0B1 ALA 483 HA -0.02 0.22 0.66 -0.75 4.34 4.45 2qy0B1 ALA 483 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 2qy0B1 ALA 484 H -0.12 0.12 -0.27 -0.55 8.40 7.59 2qy0B1 ALA 484 HA -0.11 0.08 0.31 -0.75 4.34 3.86 2qy0B1 ALA 484 HB3 -0.71 0.05 0.09 -0.04 1.41 0.81 2qy0B1 HIS 485 H -0.09 0.06 -0.34 -0.55 8.41 7.50 2qy0B1 HIS 485 HA 0.02 0.35 -0.06 -0.75 4.63 4.18 2qy0B1 HIS 485 HB2 0.25 0.01 0.03 -0.04 3.26 3.51 2qy0B1 HIS 485 HB3 0.31 -0.01 0.01 -0.04 3.20 3.47 2qy0B1 HIS 485 HD2 0.14 -0.00 -0.26 -0.04 6.97 6.80 2qy0B1 HIS 485 HE1 0.07 0.03 0.16 -0.04 7.75 7.96 2qy0B1 THR 486 H -0.38 0.16 -0.50 -0.55 8.28 7.01 2qy0B1 THR 486 HA -0.05 0.06 0.45 -0.75 4.39 4.10 2qy0B1 THR 486 HB -0.25 -0.12 -0.02 -0.04 4.32 3.88 2qy0B1 THR 486 HG23 -0.08 0.38 -0.08 -0.04 1.22 1.40 2qy0B1 LEU 487 H -0.04 0.46 -0.22 -0.55 8.37 8.03 2qy0B1 LEU 487 HA -0.09 0.11 0.69 -0.75 4.35 4.30 2qy0B1 LEU 487 HB2 0.09 0.05 0.04 -0.04 1.64 1.78 2qy0B1 LEU 487 HB3 -0.32 -0.01 -0.06 -0.04 1.64 1.20 2qy0B1 LEU 487 HG -0.01 -0.03 -0.21 -0.04 1.64 1.35 2qy0B1 LEU 487 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.80 2qy0B1 LEU 487 HD23 -0.06 0.02 -0.18 -0.04 0.89 0.63 2qy0B1 TYR 488 H 0.08 0.45 -0.07 -0.55 8.29 8.20 2qy0B1 TYR 488 HA 0.01 0.21 0.76 -0.75 4.56 4.78 2qy0B1 TYR 488 HB2 0.11 -0.08 0.02 -0.04 3.06 3.06 2qy0B1 TYR 488 HB3 0.15 0.01 0.02 -0.04 2.98 3.12 2qy0B1 TYR 488 HD2 0.03 0.00 -0.09 -0.04 7.15 7.06 2qy0B1 TYR 488 HE2 0.06 -0.04 -0.09 -0.04 6.85 6.73 2qy0B1 PRO 489 HA 0.18 0.03 0.47 -0.51 4.44 4.61 2qy0B1 PRO 489 HB2 0.04 -0.19 -0.22 -0.04 2.28 1.87 2qy0B1 PRO 489 HB3 0.09 0.00 0.01 -0.04 2.02 2.08 2qy0B1 PRO 489 HG2 -0.70 -0.05 -0.01 -0.04 2.03 1.22 2qy0B1 PRO 489 HG3 -0.22 0.11 -0.08 -0.04 2.03 1.80 2qy0B1 PRO 489 HD2 -0.41 0.07 0.03 -0.04 3.68 3.33 2qy0B1 PRO 489 HD3 -0.40 0.26 -0.51 -0.04 3.65 2.95 2qy0B1 LYS 490 H 0.08 0.01 0.12 -0.55 8.42 8.08 2qy0B1 LYS 490 HA -0.05 0.38 0.43 -0.75 4.32 4.32 2qy0B1 LYS 490 HB2 -0.05 -0.11 0.10 -0.04 1.87 1.77 2qy0B1 LYS 490 HB3 -0.17 -0.00 0.00 -0.04 1.79 1.58 2qy0B1 LYS 490 HG2 -0.04 -0.11 0.08 -0.04 1.46 1.35 2qy0B1 LYS 490 HG3 -0.28 -0.04 0.01 -0.04 1.46 1.11 2qy0B1 LYS 490 HD2 -0.36 0.15 -0.03 -0.04 1.69 1.40 2qy0B1 LYS 490 HD3 -0.17 0.07 -0.01 -0.04 1.68 1.53 2qy0B1 LYS 490 HE2 -0.74 -0.16 -0.06 -0.04 2.99 1.99 2qy0B1 LYS 490 HE3 -1.50 -0.20 -0.11 -0.04 2.99 1.14 2qy0B1 GLU 491 H 0.02 -0.00 -0.16 -0.55 8.60 7.91 2qy0B1 GLU 491 HA -0.01 0.24 0.12 -0.75 4.29 3.88 2qy0B1 GLU 491 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 2qy0B1 GLU 491 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.84 2qy0B1 HIS 492 H 0.29 0.08 -0.01 -0.55 8.41 8.22 2qy0B1 HIS 492 HA -0.03 -0.07 0.04 -0.75 4.63 3.82 2qy0B1 HIS 492 HB2 -0.19 0.05 0.01 -0.04 3.26 3.09 2qy0B1 HIS 492 HB3 -0.07 0.10 -0.12 -0.04 3.20 3.07 2qy0B1 HIS 492 HD2 0.04 0.03 0.10 -0.04 6.97 7.10 2qy0B1 HIS 492 HE1 0.08 0.04 0.08 -0.04 7.75 7.90 2qy0B1 GLU 493 H -0.02 0.06 -0.04 -0.55 8.60 8.05 2qy0B1 GLU 493 HA 0.04 0.22 0.18 -0.75 4.29 3.97 2qy0B1 ALA 498 HA -0.23 0.18 0.28 -0.75 4.34 3.81 2qy0B1 ALA 498 HB3 -0.26 -0.03 0.09 -0.04 1.41 1.17 2qy0B1 SER 499 H -0.08 0.09 0.16 -0.55 8.46 8.09 2qy0B1 SER 499 HA -0.07 0.11 0.74 -0.75 4.49 4.52 2qy0B1 SER 499 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 2qy0B1 SER 499 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.84 2qy0B1 LEU 500 H -0.06 0.14 0.05 -0.55 8.37 7.95 2qy0B1 LEU 500 HA -0.08 0.17 0.72 -0.75 4.35 4.40 2qy0B1 LEU 500 HB2 -0.05 -0.03 0.18 -0.04 1.64 1.70 2qy0B1 LEU 500 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 2qy0B1 LEU 500 HG -0.07 0.04 -0.14 -0.04 1.64 1.43 2qy0B1 LEU 500 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 2qy0B1 LEU 500 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 2qy0B1 ASP 501 H -0.04 0.39 -0.24 -0.55 8.40 7.95 2qy0B1 ASP 501 HA -0.15 0.08 0.61 -0.75 4.63 4.41 2qy0B1 ASP 501 HB2 0.10 0.11 0.16 -0.04 2.71 3.04 2qy0B1 ASP 501 HB3 0.12 -0.01 -0.04 -0.04 2.70 2.73 2qy0B1 VAL 502 H -0.32 0.21 0.18 -0.55 8.24 7.76 2qy0B1 VAL 502 HA 0.03 0.27 1.02 -0.75 4.13 4.69 2qy0B1 VAL 502 HB -0.07 0.17 0.08 -0.04 2.12 2.26 2qy0B1 VAL 502 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 2qy0B1 VAL 502 HG23 -0.02 -0.02 -0.40 -0.04 0.95 0.47 2qy0B1 PHE 503 H 0.30 0.74 0.31 -0.55 8.34 9.15 2qy0B1 PHE 503 HA 0.20 0.28 0.90 -0.75 4.62 5.24 2qy0B1 PHE 503 HB2 0.03 -0.08 -0.06 -0.04 3.15 3.00 2qy0B1 PHE 503 HB3 -0.02 0.14 -0.13 -0.04 3.06 3.00 2qy0B1 PHE 503 HD2 0.15 0.18 -0.30 -0.04 7.28 7.27 2qy0B1 PHE 503 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.21 2qy0B1 PHE 503 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.17 2qy0B1 LEU 504 H 0.26 0.42 0.19 -0.55 8.37 8.69 2qy0B1 LEU 504 HA 0.13 0.16 0.97 -0.75 4.35 4.85 2qy0B1 LEU 504 HB2 -0.21 0.04 -0.06 -0.04 1.64 1.37 2qy0B1 LEU 504 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 2qy0B1 LEU 504 HG -0.23 -0.04 -0.45 -0.04 1.64 0.89 2qy0B1 LEU 504 HD13 -0.30 0.00 -0.16 -0.04 0.93 0.43 2qy0B1 LEU 504 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 2qy0B1 GLY 505 H 0.09 0.27 0.20 -0.55 8.43 8.44 2qy0B1 GLY 505 HA2 0.04 0.18 0.28 -0.51 4.01 4.00 2qy0B1 GLY 505 HA3 0.08 0.12 0.20 -0.51 4.01 3.90 2qy0B1 HIS 506 H 0.15 0.26 0.01 -0.55 8.41 8.29 2qy0B1 HIS 506 HA 0.02 0.05 0.48 -0.75 4.63 4.42 2qy0B1 HIS 506 HB2 0.01 0.20 -0.37 -0.04 3.26 3.06 2qy0B1 HIS 506 HB3 -0.01 -0.00 -0.26 -0.04 3.20 2.88 2qy0B1 HIS 506 HD2 -0.01 0.14 0.05 -0.04 6.97 7.11 2qy0B1 HIS 506 HE1 -0.00 0.02 0.07 -0.04 7.75 7.80 2qy0B1 THR 507 H -0.25 0.09 0.13 -0.55 8.28 7.70 2qy0B1 THR 507 HA 0.24 0.24 0.74 -0.75 4.39 4.86 2qy0B1 THR 507 HB 0.08 0.04 0.02 -0.04 4.32 4.42 2qy0B1 THR 507 HG23 -0.05 0.01 -0.29 -0.04 1.22 0.85 2qy0B1 ASN 508 H 0.75 0.04 0.05 -0.55 8.53 8.82 2qy0B1 ASN 508 HA 0.14 0.27 1.00 -0.75 4.76 5.42 2qy0B1 ASN 508 HB2 0.15 0.07 0.12 -0.04 2.88 3.18 2qy0B1 ASN 508 HB3 0.05 -0.04 0.17 -0.04 2.79 2.93 2qy0B1 ASN 508 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2qy0B1 ASN 508 HD22 0.06 0.06 0.07 -0.04 7.74 7.89 2qy0B1 VAL 509 H 0.01 0.65 0.21 -0.55 8.24 8.57 2qy0B1 VAL 509 HA -0.52 0.08 0.13 -0.75 4.13 3.07 2qy0B1 VAL 509 HB -0.08 0.01 0.13 -0.04 2.12 2.13 2qy0B1 VAL 509 HG13 -0.48 0.01 -0.16 -0.04 0.97 0.30 2qy0B1 VAL 509 HG23 -0.13 0.05 -0.16 -0.04 0.95 0.67 2qy0B1 GLU 510 H -0.14 0.13 -0.10 -0.55 8.60 7.94 2qy0B1 GLU 510 HA -0.23 0.13 0.47 -0.75 4.29 3.92 2qy0B1 GLU 510 HB2 -0.15 0.04 0.09 -0.04 2.09 2.03 2qy0B1 GLU 510 HB3 -0.13 -0.06 0.08 -0.04 1.99 1.85 2qy0B1 GLU 510 HG2 -0.14 0.01 -0.24 -0.04 2.34 1.94 2qy0B1 GLU 510 HG3 -0.13 0.03 0.01 -0.04 2.34 2.21 2qy0B1 GLU 511 H -0.21 0.05 -0.23 -0.55 8.60 7.66 2qy0B1 GLU 511 HA -0.23 0.07 0.42 -0.75 4.29 3.80 2qy0B1 GLU 511 HB2 -0.64 -0.01 0.09 -0.04 2.09 1.48 2qy0B1 GLU 511 HB3 -0.85 0.06 -0.00 -0.04 1.99 1.16 2qy0B1 GLU 511 HG2 -0.20 -0.06 0.00 -0.04 2.34 2.03 2qy0B1 GLU 511 HG3 -0.31 -0.02 0.04 -0.04 2.34 2.01 2qy0B1 LEU 512 H -0.25 0.55 -0.21 -0.55 8.37 7.92 2qy0B1 LEU 512 HA -0.05 0.09 0.39 -0.75 4.35 4.03 2qy0B1 LEU 512 HB2 -0.49 0.04 -0.05 -0.04 1.64 1.09 2qy0B1 LEU 512 HB3 -0.38 0.00 -0.29 -0.04 1.64 0.93 2qy0B1 LEU 512 HG -0.01 -0.08 -0.43 -0.04 1.64 1.08 2qy0B1 LEU 512 HD13 -0.50 -0.01 -0.24 -0.04 0.93 0.13 2qy0B1 LEU 512 HD23 0.11 0.03 -0.34 -0.04 0.89 0.65 2qy0B1 MET 513 H -0.41 0.37 -0.35 -0.55 8.47 7.53 2qy0B1 MET 513 HA -0.78 0.06 0.42 -0.75 4.52 3.47 2qy0B1 MET 513 HB2 -0.36 0.11 0.14 -0.04 2.15 2.01 2qy0B1 MET 513 HB3 -0.38 -0.05 0.00 -0.04 2.03 1.56 2qy0B1 MET 513 HG2 -1.44 -0.03 -0.08 -0.04 2.63 1.03 2qy0B1 MET 513 HG3 -0.86 0.16 0.01 -0.04 2.56 1.83 2qy0B1 MET 513 HE3 -0.35 -0.01 -0.09 -0.04 2.10 1.61 2qy0B1 LYS 514 H -0.18 0.30 -0.11 -0.55 8.42 7.88 2qy0B1 LYS 514 HA -0.06 0.03 0.46 -0.75 4.32 4.00 2qy0B1 LYS 514 HB2 -0.12 0.02 0.11 -0.04 1.87 1.83 2qy0B1 LYS 514 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 2qy0B1 LYS 514 HG2 -0.08 -0.02 0.00 -0.04 1.46 1.32 2qy0B1 LYS 514 HG3 -0.13 0.20 0.03 -0.04 1.46 1.52 2qy0B1 LYS 514 HD2 -0.12 -0.08 -0.11 -0.04 1.69 1.33 2qy0B1 LYS 514 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.54 2qy0B1 LYS 514 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.87 2qy0B1 LYS 514 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.79 2qy0B1 LEU 515 H -0.05 0.37 -0.28 -0.55 8.37 7.86 2qy0B1 LEU 515 HA 0.01 -0.05 0.48 -0.75 4.35 4.04 2qy0B1 LEU 515 HB2 0.08 0.15 0.13 -0.04 1.64 1.96 2qy0B1 LEU 515 HB3 0.11 0.01 0.05 -0.04 1.64 1.78 2qy0B1 LEU 515 HG -0.02 0.05 0.06 -0.04 1.64 1.70 2qy0B1 LEU 515 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2qy0B1 LEU 515 HD23 0.04 -0.03 0.04 -0.04 0.89 0.89 2qy0B1 GLY 516 H 0.16 0.14 -0.53 -0.55 8.43 7.64 2qy0B1 GLY 516 HA2 0.13 -0.02 0.28 -0.51 4.01 3.89 2qy0B1 GLY 516 HA3 -0.02 0.15 0.58 -0.51 4.01 4.22 2qy0B1 ASN 517 H 0.01 0.02 0.13 -0.55 8.53 8.14 2qy0B1 ASN 517 HA -0.75 0.22 0.55 -0.75 4.76 4.02 2qy0B1 ASN 517 HB2 -0.35 -0.03 0.04 -0.04 2.88 2.50 2qy0B1 ASN 517 HB3 -0.39 -0.04 0.08 -0.04 2.79 2.40 2qy0B1 ASN 517 HD21 -0.08 -0.02 -0.04 -0.04 7.03 6.85 2qy0B1 ASN 517 HD22 -0.12 0.00 -0.11 -0.04 7.74 7.47 2qy0B1 HIS 518 H -0.16 0.50 0.28 -0.55 8.41 8.49 2qy0B1 HIS 518 HA -0.09 0.18 0.87 -0.75 4.63 4.84 2qy0B1 HIS 518 HB2 -0.10 -0.05 0.08 -0.04 3.26 3.15 2qy0B1 HIS 518 HB3 -0.07 -0.01 0.01 -0.04 3.20 3.09 2qy0B1 HIS 518 HD2 -0.07 0.07 0.05 -0.04 6.97 6.97 2qy0B1 HIS 518 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.59 2qy0B1 PRO 519 HA -0.07 0.06 0.54 -0.51 4.44 4.46 2qy0B1 PRO 519 HB2 -0.06 -0.05 0.02 -0.04 2.28 2.16 2qy0B1 PRO 519 HB3 -0.06 0.05 0.05 -0.04 2.02 2.03 2qy0B1 PRO 519 HG2 -0.07 0.03 0.04 -0.04 2.03 1.99 2qy0B1 PRO 519 HG3 -0.08 0.03 -0.00 -0.04 2.03 1.94 2qy0B1 PRO 519 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 2qy0B1 PRO 519 HD3 -0.14 0.34 -0.05 -0.04 3.65 3.76 2qy0B1 ILE 520 H -0.06 0.17 0.22 -0.55 8.25 8.04 2qy0B1 ILE 520 HA -0.08 0.13 0.69 -0.75 4.18 4.18 2qy0B1 ILE 520 HB -0.04 -0.03 0.12 -0.04 1.89 1.90 2qy0B1 ILE 520 HG12 -0.05 0.14 -0.00 -0.04 1.49 1.54 2qy0B1 ILE 520 HG13 -0.03 -0.06 -0.11 -0.04 1.21 0.97 2qy0B1 ILE 520 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2qy0B1 ILE 520 HD13 -0.04 -0.01 -0.33 -0.04 0.88 0.46 2qy0B1 ARG 521 H -0.11 0.65 0.31 -0.55 8.46 8.75 2qy0B1 ARG 521 HA -0.05 0.09 0.61 -0.75 4.34 4.24 2qy0B1 ARG 521 HB2 -0.08 -0.05 -0.01 -0.04 1.90 1.72 2qy0B1 ARG 521 HB3 -0.14 0.13 -0.14 -0.04 1.80 1.60 2qy0B1 ARG 521 HG2 -0.08 -0.01 -0.27 -0.04 1.67 1.26 2qy0B1 ARG 521 HG3 -0.05 -0.04 -0.07 -0.04 1.67 1.47 2qy0B1 ARG 521 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.07 2qy0B1 ARG 521 HD3 -0.09 0.08 -0.02 -0.04 3.22 3.15 2qy0B1 ARG 522 H -0.09 0.31 0.21 -0.55 8.46 8.33 2qy0B1 ARG 522 HA 0.01 0.17 0.83 -0.75 4.34 4.60 2qy0B1 ARG 522 HB2 -0.00 0.05 -0.12 -0.04 1.90 1.79 2qy0B1 ARG 522 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.71 2qy0B1 ARG 522 HG2 0.10 0.02 -0.26 -0.04 1.67 1.49 2qy0B1 ARG 522 HG3 0.06 0.01 0.08 -0.04 1.67 1.77 2qy0B1 ARG 522 HD2 0.09 0.01 -0.04 -0.04 3.22 3.24 2qy0B1 ARG 522 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.21 2qy0B1 VAL 523 H 0.07 0.23 0.18 -0.55 8.24 8.17 2qy0B1 VAL 523 HA 0.11 0.24 0.99 -0.75 4.13 4.71 2qy0B1 VAL 523 HB 0.11 -0.00 0.07 -0.04 2.12 2.26 2qy0B1 VAL 523 HG13 0.18 -0.02 -0.24 -0.04 0.97 0.85 2qy0B1 VAL 523 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 2qy0B1 SER 524 H 0.19 0.65 0.26 -0.55 8.46 9.02 2qy0B1 SER 524 HA 0.19 0.18 0.88 -0.75 4.49 4.99 2qy0B1 SER 524 HB2 0.10 -0.03 0.16 -0.04 3.95 4.14 2qy0B1 SER 524 HB3 0.12 0.01 -0.00 -0.04 3.93 4.02 2qy0B1 VAL 525 H 0.21 0.21 0.08 -0.55 8.24 8.19 2qy0B1 VAL 525 HA 0.21 0.09 0.99 -0.75 4.13 4.66 2qy0B1 VAL 525 HB 0.06 0.03 0.05 -0.04 2.12 2.22 2qy0B1 VAL 525 HG13 0.01 0.05 0.03 -0.04 0.97 1.03 2qy0B1 VAL 525 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.03 2qy0B1 HIS 526 H 0.00 0.40 0.34 -0.55 8.41 8.62 2qy0B1 HIS 526 HA -0.40 0.11 0.47 -0.75 4.63 4.05 2qy0B1 HIS 526 HB2 -0.99 0.07 0.14 -0.04 3.26 2.44 2qy0B1 HIS 526 HB3 -0.35 0.07 0.26 -0.04 3.20 3.14 2qy0B1 HIS 526 HD2 -2.37 0.02 -0.00 -0.04 6.97 4.57 2qy0B1 HIS 526 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 2qy0B1 PRO 527 HA -0.03 0.14 0.36 -0.51 4.44 4.39 2qy0B1 PRO 527 HB2 -0.14 -0.02 -0.00 -0.04 2.28 2.08 2qy0B1 PRO 527 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2qy0B1 PRO 527 HG2 -0.17 0.00 0.09 -0.04 2.03 1.91 2qy0B1 PRO 527 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 2qy0B1 PRO 527 HD2 -1.68 0.01 0.21 -0.04 3.68 2.18 2qy0B1 PRO 527 HD3 -0.16 0.19 0.26 -0.04 3.65 3.89 2qy0B1 ASP 528 H 0.31 -0.02 -0.44 -0.55 8.40 7.70 2qy0B1 ASP 528 HA 0.05 0.16 0.40 -0.75 4.63 4.48 2qy0B1 ASP 528 HB2 0.29 -0.07 -0.06 -0.04 2.71 2.82 2qy0B1 ASP 528 HB3 0.10 -0.04 -0.09 -0.04 2.70 2.63 2qy0B1 TYR 529 H 0.20 0.21 -0.14 -0.55 8.29 8.01 2qy0B1 TYR 529 HA -0.02 0.24 0.52 -0.75 4.56 4.54 2qy0B1 TYR 529 HB2 -0.00 0.21 0.18 -0.04 3.06 3.40 2qy0B1 TYR 529 HB3 -0.02 0.04 0.08 -0.04 2.98 3.04 2qy0B1 TYR 529 HD2 -0.01 0.02 -0.25 -0.04 7.15 6.87 2qy0B1 TYR 529 HE2 0.03 0.04 -0.10 -0.04 6.85 6.77 2qy0B1 ARG 530 H -0.66 0.26 0.10 -0.55 8.46 7.60 2qy0B1 ARG 530 HA -0.25 0.17 0.89 -0.75 4.34 4.39 2qy0B1 ARG 530 HB2 -0.30 0.03 0.22 -0.04 1.90 1.80 2qy0B1 ARG 530 HB3 -0.22 -0.14 0.07 -0.04 1.80 1.47 2qy0B1 ARG 530 HG2 -0.13 0.25 -0.23 -0.04 1.67 1.52 2qy0B1 ARG 530 HG3 -0.12 -0.08 -0.01 -0.04 1.67 1.42 2qy0B1 ARG 530 HD2 -0.10 -0.09 -0.00 -0.04 3.22 2.99 2qy0B1 ARG 530 HD3 -0.11 0.10 -0.00 -0.04 3.22 3.16 2qy0B1 GLN 531 H -0.24 0.20 0.00 -0.55 8.47 7.89 2qy0B1 GLN 531 HA -0.30 0.11 0.25 -0.75 4.36 3.66 2qy0B1 GLN 531 HB2 0.08 -0.04 0.05 -0.04 2.15 2.20 2qy0B1 GLN 531 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.91 2qy0B1 GLN 531 HG2 0.04 0.10 -0.16 -0.04 2.40 2.34 2qy0B1 GLN 531 HG3 0.24 0.20 -0.20 -0.04 2.39 2.58 2qy0B1 GLN 531 HE21 0.18 -0.07 -0.08 -0.04 6.97 6.96 2qy0B1 GLN 531 HE22 0.11 0.43 -0.19 -0.04 7.69 7.99 2qy0B1 ASP 532 H -0.18 -0.05 -0.30 -0.55 8.40 7.33 2qy0B1 ASP 532 HA -0.10 0.29 0.29 -0.75 4.63 4.36 2qy0B1 ASP 532 HB2 -0.09 -0.06 0.04 -0.04 2.71 2.57 2qy0B1 ASP 532 HB3 -0.07 -0.01 0.10 -0.04 2.70 2.68 2qy0B1 GLU 533 H -0.23 0.15 -0.13 -0.55 8.60 7.85 2qy0B1 GLU 533 HA -0.14 0.20 0.99 -0.75 4.29 4.58 2qy0B1 GLU 533 HB2 -0.17 -0.15 -0.06 -0.04 2.09 1.67 2qy0B1 GLU 533 HB3 -0.11 0.03 0.09 -0.04 1.99 1.95 2qy0B1 GLU 533 HG2 -0.16 -0.08 -0.00 -0.04 2.34 2.06 2qy0B1 GLU 533 HG3 -0.23 0.16 0.08 -0.04 2.34 2.30 2qy0B1 SER 534 H -0.17 -0.03 0.17 -0.55 8.46 7.89 2qy0B1 SER 534 HA -0.39 0.25 -0.24 -0.75 4.49 3.36 2qy0B1 SER 534 HB2 -0.17 0.03 0.08 -0.04 3.95 3.85 2qy0B1 SER 534 HB3 -0.52 -0.01 -0.04 -0.04 3.93 3.32 2qy0B1 TYR 535 H -0.17 -0.08 0.04 -0.55 8.29 7.53 2qy0B1 TYR 535 HA -0.24 0.21 0.73 -0.75 4.56 4.51 2qy0B1 TYR 535 HB2 -0.16 0.01 0.02 -0.04 3.06 2.89 2qy0B1 TYR 535 HB3 -0.21 -0.06 0.12 -0.04 2.98 2.78 2qy0B1 TYR 535 HD2 -0.13 -0.04 -0.03 -0.04 7.15 6.91 2qy0B1 TYR 535 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 2qy0B1 ASN 536 H -0.45 0.38 -0.22 -0.55 8.53 7.69 2qy0B1 ASN 536 HA -0.19 0.05 0.82 -0.75 4.76 4.69 2qy0B1 ASN 536 HB2 -0.13 0.04 -0.09 -0.04 2.88 2.66 2qy0B1 ASN 536 HB3 -0.24 0.08 0.03 -0.04 2.79 2.62 2qy0B1 ASN 536 HD21 -0.09 0.05 -0.00 -0.04 7.03 6.94 2qy0B1 ASN 536 HD22 -0.14 0.01 0.01 -0.04 7.74 7.58 2qy0B1 PHE 537 H -0.04 0.19 -0.00 -0.55 8.34 7.94 2qy0B1 PHE 537 HA 0.01 0.29 0.60 -0.75 4.62 4.77 2qy0B1 PHE 537 HB2 -0.21 0.01 -0.02 -0.04 3.15 2.88 2qy0B1 PHE 537 HB3 0.19 -0.05 0.07 -0.04 3.06 3.23 2qy0B1 PHE 537 HD2 -0.40 -0.08 -0.11 -0.04 7.28 6.64 2qy0B1 PHE 537 HE2 -0.45 0.04 -0.03 -0.04 7.38 6.89 2qy0B1 PHE 537 HZ -0.21 0.03 0.00 -0.04 7.32 7.10 2qy0B1 GLU 538 H 0.02 0.04 -0.36 -0.55 8.60 7.75 2qy0B1 GLU 538 HA 0.16 -0.08 0.36 -0.75 4.29 3.97 2qy0B1 GLU 538 HB2 0.05 -0.06 0.03 -0.04 2.09 2.07 2qy0B1 GLU 538 HB3 0.01 0.16 -0.03 -0.04 1.99 2.09 2qy0B1 GLU 538 HG2 0.04 0.06 -0.07 -0.04 2.34 2.33 2qy0B1 GLU 538 HG3 0.08 0.04 -0.29 -0.04 2.34 2.13 2qy0B1 GLY 539 H 0.14 0.07 0.14 -0.55 8.43 8.23 2qy0B1 GLY 539 HA2 -0.23 0.02 0.25 -0.51 4.01 3.54 2qy0B1 GLY 539 HA3 0.03 0.00 0.16 -0.51 4.01 3.70 2qy0B1 ASP 540 H 0.11 0.17 -0.08 -0.55 8.40 8.04 2qy0B1 ASP 540 HA 0.05 0.07 0.58 -0.75 4.63 4.58 2qy0B1 ASP 540 HB2 0.47 0.19 0.07 -0.04 2.71 3.39 2qy0B1 ASP 540 HB3 0.29 -0.05 0.22 -0.04 2.70 3.12 2qy0B1 ILE 541 H -0.16 0.62 0.29 -0.55 8.25 8.45 2qy0B1 ILE 541 HA -0.06 0.31 0.97 -0.75 4.18 4.65 2qy0B1 ILE 541 HB -0.41 -0.02 -0.29 -0.04 1.89 1.12 2qy0B1 ILE 541 HG12 0.10 0.03 -0.13 -0.04 1.49 1.45 2qy0B1 ILE 541 HG13 0.02 0.14 0.16 -0.04 1.21 1.48 2qy0B1 ILE 541 HG23 -0.88 -0.01 -0.14 -0.04 0.93 -0.14 2qy0B1 ILE 541 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2qy0B1 ALA 542 H 0.09 0.72 0.37 -0.55 8.40 9.03 2qy0B1 ALA 542 HA 0.33 0.24 0.82 -0.75 4.34 4.98 2qy0B1 ALA 542 HB3 0.10 -0.02 -0.18 -0.04 1.41 1.27 2qy0B1 LEU 543 H 0.28 0.59 0.28 -0.55 8.37 8.97 2qy0B1 LEU 543 HA 0.22 0.30 1.08 -0.75 4.35 5.20 2qy0B1 LEU 543 HB2 0.18 -0.06 -0.14 -0.04 1.64 1.58 2qy0B1 LEU 543 HB3 0.16 -0.04 0.08 -0.04 1.64 1.80 2qy0B1 LEU 543 HG 0.40 0.05 -0.12 -0.04 1.64 1.93 2qy0B1 LEU 543 HD13 0.12 0.00 -0.05 -0.04 0.93 0.96 2qy0B1 LEU 543 HD23 -0.46 -0.01 -0.13 -0.04 0.89 0.26 2qy0B1 LEU 544 H 0.19 0.72 0.33 -0.55 8.37 9.06 2qy0B1 LEU 544 HA 0.10 0.19 0.96 -0.75 4.35 4.85 2qy0B1 LEU 544 HB2 0.06 -0.05 0.05 -0.04 1.64 1.65 2qy0B1 LEU 544 HB3 0.01 0.05 -0.06 -0.04 1.64 1.61 2qy0B1 LEU 544 HG 0.08 -0.00 -0.18 -0.04 1.64 1.50 2qy0B1 LEU 544 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 2qy0B1 LEU 544 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.64 2qy0B1 GLU 545 H -0.08 0.68 0.33 -0.55 8.60 8.98 2qy0B1 GLU 545 HA -0.76 0.26 1.13 -0.75 4.29 4.18 2qy0B1 GLU 545 HB2 -1.20 -0.01 0.01 -0.04 2.09 0.85 2qy0B1 GLU 545 HB3 -0.43 -0.17 0.14 -0.04 1.99 1.49 2qy0B1 GLU 545 HG2 -0.74 0.27 -0.13 -0.04 2.34 1.70 2qy0B1 GLU 545 HG3 -2.30 -0.00 0.04 -0.04 2.34 0.04 2qy0B1 LEU 546 H -0.43 0.70 0.23 -0.55 8.37 8.33 2qy0B1 LEU 546 HA -0.13 0.12 0.49 -0.75 4.35 4.08 2qy0B1 LEU 546 HB2 -0.17 -0.04 0.04 -0.04 1.64 1.42 2qy0B1 LEU 546 HB3 -0.07 0.08 0.02 -0.04 1.64 1.62 2qy0B1 LEU 546 HG -0.11 -0.04 -0.27 -0.04 1.64 1.17 2qy0B1 LEU 546 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.72 2qy0B1 LEU 546 HD23 -0.04 -0.02 -0.23 -0.04 0.89 0.56 2qy0B1 GLU 547 H -0.09 0.71 0.30 -0.55 8.60 8.97 2qy0B1 GLU 547 HA -0.10 0.01 0.49 -0.75 4.29 3.94 2qy0B1 GLU 547 HB2 -0.06 -0.03 -0.09 -0.04 2.09 1.87 2qy0B1 GLU 547 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 2qy0B1 GLU 547 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.18 2qy0B1 GLU 547 HG3 -0.05 -0.00 -0.14 -0.04 2.34 2.11 2qy0B1 ASN 548 H -0.05 0.19 -0.13 -0.55 8.53 7.99 2qy0B1 ASN 548 HA -0.04 0.14 0.89 -0.75 4.76 4.99 2qy0B1 ASN 548 HB2 -0.00 -0.00 0.01 -0.04 2.88 2.84 2qy0B1 ASN 548 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.81 2qy0B1 ASN 548 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.87 2qy0B1 ASN 548 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.67 2qy0B1 SER 549 H -0.03 0.06 0.10 -0.55 8.46 8.04 2qy0B1 SER 549 HA -0.04 0.15 0.67 -0.75 4.49 4.52 2qy0B1 SER 549 HB2 0.01 0.09 0.05 -0.04 3.95 4.05 2qy0B1 SER 549 HB3 -0.02 -0.08 0.03 -0.04 3.93 3.82 2qy0B1 VAL 550 H 0.00 0.54 0.33 -0.55 8.24 8.56 2qy0B1 VAL 550 HA 0.06 0.10 0.63 -0.75 4.13 4.16 2qy0B1 VAL 550 HB 0.01 0.04 -0.03 -0.04 2.12 2.11 2qy0B1 VAL 550 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.81 2qy0B1 VAL 550 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 2qy0B1 THR 551 H 0.05 0.14 0.13 -0.55 8.28 8.05 2qy0B1 THR 551 HA 0.03 0.07 0.80 -0.75 4.39 4.53 2qy0B1 THR 551 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 2qy0B1 THR 551 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2qy0B1 LEU 552 H 0.03 0.06 0.15 -0.55 8.37 8.06 2qy0B1 LEU 552 HA 0.03 0.21 0.57 -0.75 4.35 4.40 2qy0B1 LEU 552 HB2 0.03 -0.10 0.10 -0.04 1.64 1.63 2qy0B1 LEU 552 HB3 0.03 0.12 0.20 -0.04 1.64 1.95 2qy0B1 LEU 552 HG 0.04 -0.03 0.05 -0.04 1.64 1.66 2qy0B1 LEU 552 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 2qy0B1 LEU 552 HD23 0.04 0.01 -0.21 -0.04 0.89 0.69 2qy0B1 GLY 553 H 0.01 0.66 0.36 -0.55 8.43 8.92 2qy0B1 GLY 553 HA2 0.00 0.11 0.51 -0.51 4.01 4.12 2qy0B1 GLY 553 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2qy0B1 PRO 554 HA -0.05 0.12 0.35 -0.51 4.44 4.35 2qy0B1 PRO 554 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.14 2qy0B1 PRO 554 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 2qy0B1 PRO 554 HG2 -0.03 0.02 0.07 -0.04 2.03 2.04 2qy0B1 PRO 554 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2qy0B1 PRO 554 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 2qy0B1 PRO 554 HD3 -0.01 0.15 0.18 -0.04 3.65 3.92 2qy0B1 ASN 555 H -0.04 0.11 -0.29 -0.55 8.53 7.76 2qy0B1 ASN 555 HA -0.12 0.09 0.74 -0.75 4.76 4.71 2qy0B1 ASN 555 HB2 -0.03 0.13 0.01 -0.04 2.88 2.95 2qy0B1 ASN 555 HB3 -0.09 -0.06 0.05 -0.04 2.79 2.64 2qy0B1 ASN 555 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.91 2qy0B1 ASN 555 HD22 -0.02 0.09 0.01 -0.04 7.74 7.78 2qy0B1 LEU 556 H -0.03 0.46 -0.43 -0.55 8.37 7.82 2qy0B1 LEU 556 HA -0.01 0.43 0.88 -0.75 4.35 4.90 2qy0B1 LEU 556 HB2 0.01 -0.00 -0.24 -0.04 1.64 1.36 2qy0B1 LEU 556 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 2qy0B1 LEU 556 HG 0.03 -0.02 -0.21 -0.04 1.64 1.39 2qy0B1 LEU 556 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 2qy0B1 LEU 556 HD23 0.01 0.05 -0.10 -0.04 0.89 0.81 2qy0B1 LEU 557 H 0.04 0.38 -0.13 -0.55 8.37 8.11 2qy0B1 LEU 557 HA 0.08 0.11 0.65 -0.75 4.35 4.44 2qy0B1 LEU 557 HB2 0.10 -0.08 -0.11 -0.04 1.64 1.52 2qy0B1 LEU 557 HB3 0.10 0.06 0.01 -0.04 1.64 1.77 2qy0B1 LEU 557 HG -0.01 0.01 -0.50 -0.04 1.64 1.10 2qy0B1 LEU 557 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2qy0B1 LEU 557 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 2qy0B1 PRO 558 HA 0.23 0.16 0.52 -0.51 4.44 4.84 2qy0B1 PRO 558 HB2 0.08 0.01 0.06 -0.04 2.28 2.39 2qy0B1 PRO 558 HB3 0.12 0.13 -0.19 -0.04 2.02 2.03 2qy0B1 PRO 558 HG2 0.08 -0.03 -0.01 -0.04 2.03 2.03 2qy0B1 PRO 558 HG3 0.09 0.05 0.04 -0.04 2.03 2.17 2qy0B1 PRO 558 HD2 0.10 0.05 0.16 -0.04 3.68 3.94 2qy0B1 PRO 558 HD3 0.09 0.17 0.13 -0.04 3.65 4.00 2qy0B1 ILE 559 H 0.03 0.49 0.33 -0.55 8.25 8.56 2qy0B1 ILE 559 HA -0.23 0.14 0.81 -0.75 4.18 4.15 2qy0B1 ILE 559 HB -1.26 -0.05 0.03 -0.04 1.89 0.57 2qy0B1 ILE 559 HG12 -0.41 0.05 -0.09 -0.04 1.49 1.00 2qy0B1 ILE 559 HG13 -0.80 0.02 -0.19 -0.04 1.21 0.20 2qy0B1 ILE 559 HG23 -0.23 0.06 -0.06 -0.04 0.93 0.65 2qy0B1 ILE 559 HD13 -1.09 -0.02 -0.26 -0.04 0.88 -0.53 2qy0B1 CYS 560 H -0.14 0.51 0.33 -0.55 8.50 8.64 2qy0B1 CYS 560 HA -0.04 0.10 0.62 -0.75 4.58 4.50 2qy0B1 CYS 560 HB2 -0.07 0.03 0.04 -0.04 2.97 2.93 2qy0B1 CYS 560 HB3 -0.04 0.01 0.12 -0.04 2.97 3.02 2qy0B1 LEU 561 H -0.05 0.15 0.19 -0.55 8.37 8.11 2qy0B1 LEU 561 HA -0.08 0.19 0.86 -0.75 4.35 4.57 2qy0B1 LEU 561 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 2qy0B1 LEU 561 HB3 -0.01 0.09 0.05 -0.04 1.64 1.73 2qy0B1 LEU 561 HG -0.02 -0.02 -0.08 -0.04 1.64 1.47 2qy0B1 LEU 561 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2qy0B1 LEU 561 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2qy0B1 PRO 562 HA -0.40 0.05 0.50 -0.51 4.44 4.08 2qy0B1 PRO 562 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 2qy0B1 PRO 562 HB3 -0.73 0.02 -0.01 -0.04 2.02 1.26 2qy0B1 PRO 562 HG2 0.04 -0.02 -0.01 -0.04 2.03 2.00 2qy0B1 PRO 562 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 2qy0B1 PRO 562 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 2qy0B1 PRO 562 HD3 -0.10 0.33 0.11 -0.04 3.65 3.95 2qy0B1 ASP 563 H 0.21 0.05 0.17 -0.55 8.40 8.29 2qy0B1 ASP 563 HA 0.07 0.23 0.82 -0.75 4.63 4.99 2qy0B1 ASP 563 HB2 0.06 0.02 0.14 -0.04 2.71 2.89 2qy0B1 ASP 563 HB3 0.06 0.08 -0.07 -0.04 2.70 2.72 2qy0B1 ASN 564 H 0.35 0.13 0.13 -0.55 8.53 8.59 2qy0B1 ASN 564 HA 0.10 0.18 0.33 -0.75 4.76 4.63 2qy0B1 ASN 564 HB2 0.03 -0.02 0.20 -0.04 2.88 3.05 2qy0B1 ASN 564 HB3 0.06 0.24 -0.14 -0.04 2.79 2.91 2qy0B1 ASN 564 HD21 -0.25 0.03 -0.07 -0.04 7.03 6.70 2qy0B1 ASN 564 HD22 0.09 0.02 -0.17 -0.04 7.74 7.64 2qy0B1 ASP 565 H 0.06 0.23 0.15 -0.55 8.40 8.29 2qy0B1 ASP 565 HA 0.27 0.13 0.18 -0.75 4.63 4.46 2qy0B1 ASP 565 HB2 0.05 0.03 0.09 -0.04 2.71 2.83 2qy0B1 ASP 565 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2qy0B1 THR 566 H -0.04 0.07 -0.23 -0.55 8.28 7.53 2qy0B1 THR 566 HA -0.06 0.12 0.37 -0.75 4.39 4.07 2qy0B1 THR 566 HB -0.19 0.06 0.07 -0.04 4.32 4.22 2qy0B1 THR 566 HG23 -0.09 0.01 0.03 -0.04 1.22 1.13 2qy0B1 PHE 567 H -0.12 0.20 -0.27 -0.55 8.34 7.60 2qy0B1 PHE 567 HA -0.25 0.10 0.54 -0.75 4.62 4.26 2qy0B1 PHE 567 HB2 -0.43 0.09 0.03 -0.04 3.15 2.80 2qy0B1 PHE 567 HB3 -0.64 0.01 0.06 -0.04 3.06 2.45 2qy0B1 PHE 567 HD2 -0.12 0.17 0.07 -0.04 7.28 7.35 2qy0B1 PHE 567 HE2 -0.09 -0.07 0.01 -0.04 7.38 7.20 2qy0B1 PHE 567 HZ -0.07 0.04 -0.03 -0.04 7.32 7.22 2qy0B1 TYR 568 H 0.02 0.39 -0.47 -0.55 8.29 7.68 2qy0B1 TYR 568 HA -0.26 0.21 0.81 -0.75 4.56 4.56 2qy0B1 TYR 568 HB2 -0.11 0.08 0.09 -0.04 3.06 3.08 2qy0B1 TYR 568 HB3 -0.24 -0.02 0.15 -0.04 2.98 2.84 2qy0B1 TYR 568 HD2 -0.76 0.03 -0.07 -0.04 7.15 6.31 2qy0B1 TYR 568 HE2 -0.28 0.06 -0.08 -0.04 6.85 6.51 2qy0B1 ASP 569 H -0.07 0.30 -0.17 -0.55 8.40 7.91 2qy0B1 ASP 569 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 2qy0B1 ASP 569 HB2 -0.07 0.06 0.14 -0.04 2.71 2.79 2qy0B1 ASP 569 HB3 -0.04 0.09 -0.02 -0.04 2.70 2.69 2qy0B1 LEU 570 H -0.00 0.06 0.17 -0.55 8.37 8.04 2qy0B1 LEU 570 HA 0.01 0.10 0.29 -0.75 4.35 3.99 2qy0B1 LEU 570 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 2qy0B1 LEU 570 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 2qy0B1 LEU 570 HG 0.00 0.05 -0.22 -0.04 1.64 1.43 2qy0B1 LEU 570 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 2qy0B1 LEU 570 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2qy0B1 GLY 571 H 0.01 0.54 0.20 -0.55 8.43 8.63 2qy0B1 GLY 571 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2qy0B1 GLY 571 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 2qy0B1 LEU 572 H -0.01 0.47 -0.34 -0.55 8.37 7.95 2qy0B1 LEU 572 HA -0.02 0.01 0.50 -0.75 4.35 4.09 2qy0B1 LEU 572 HB2 -0.05 0.02 0.04 -0.04 1.64 1.62 2qy0B1 LEU 572 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.62 2qy0B1 LEU 572 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 2qy0B1 LEU 572 HD13 -0.06 -0.03 0.06 -0.04 0.93 0.86 2qy0B1 LEU 572 HD23 -0.08 0.05 -0.03 -0.04 0.89 0.79 2qy0B1 MET 573 H -0.01 0.11 0.24 -0.55 8.47 8.25 2qy0B1 MET 573 HA 0.02 0.19 0.70 -0.75 4.52 4.68 2qy0B1 MET 573 HB2 -0.04 -0.05 0.14 -0.04 2.15 2.16 2qy0B1 MET 573 HB3 -0.11 0.02 -0.05 -0.04 2.03 1.85 2qy0B1 MET 573 HG2 -0.02 0.08 0.08 -0.04 2.63 2.73 2qy0B1 MET 573 HG3 -0.03 -0.03 0.00 -0.04 2.56 2.46 2qy0B1 MET 573 HE3 -0.06 -0.02 -0.29 -0.04 2.10 1.69 2qy0B1 GLY 574 H -0.06 0.71 0.37 -0.55 8.43 8.91 2qy0B1 GLY 574 HA2 -0.09 0.13 0.86 -0.51 4.01 4.40 2qy0B1 GLY 574 HA3 -0.65 -0.03 0.27 -0.51 4.01 3.08 2qy0B1 TYR 575 H 0.06 0.78 0.44 -0.55 8.29 9.02 2qy0B1 TYR 575 HA 0.01 0.30 1.15 -0.75 4.56 5.26 2qy0B1 TYR 575 HB2 0.45 -0.03 0.10 -0.04 3.06 3.54 2qy0B1 TYR 575 HB3 0.24 0.02 -0.01 -0.04 2.98 3.18 2qy0B1 TYR 575 HD2 0.32 0.03 -0.10 -0.04 7.15 7.35 2qy0B1 TYR 575 HE2 0.19 -0.00 -0.11 -0.04 6.85 6.89 2qy0B1 VAL 576 H 0.06 0.56 0.29 -0.55 8.24 8.60 2qy0B1 VAL 576 HA 0.07 0.30 0.82 -0.75 4.13 4.57 2qy0B1 VAL 576 HB 0.10 -0.07 0.03 -0.04 2.12 2.14 2qy0B1 VAL 576 HG13 0.15 0.03 -0.19 -0.04 0.97 0.92 2qy0B1 VAL 576 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.01 2qy0B1 SER 577 H -0.08 0.22 0.17 -0.55 8.46 8.22 2qy0B1 SER 577 HA -0.19 0.30 1.26 -0.75 4.49 5.11 2qy0B1 SER 577 HB2 -0.53 0.03 0.07 -0.04 3.95 3.48 2qy0B1 SER 577 HB3 -1.42 -0.06 -0.00 -0.04 3.93 2.41 2qy0B1 GLY 578 H -0.20 0.76 0.42 -0.55 8.43 8.86 2qy0B1 GLY 578 HA2 -0.19 0.09 0.50 -0.51 4.01 3.90 2qy0B1 GLY 578 HA3 -0.06 0.01 0.39 -0.51 4.01 3.84 2qy0B1 PHE 579 H 0.13 0.26 0.11 -0.55 8.34 8.29 2qy0B1 PHE 579 HA 0.08 0.14 0.64 -0.75 4.62 4.73 2qy0B1 PHE 579 HB2 0.14 0.10 0.04 -0.04 3.15 3.38 2qy0B1 PHE 579 HB3 0.27 0.00 0.07 -0.04 3.06 3.36 2qy0B1 PHE 579 HD2 0.17 0.06 -0.15 -0.04 7.28 7.32 2qy0B1 PHE 579 HE2 0.15 0.06 -0.22 -0.04 7.38 7.34 2qy0B1 PHE 579 HZ 0.11 0.14 -0.10 -0.04 7.32 7.42 2qy0B1 GLY 580 H 0.07 -0.09 -0.45 -0.55 8.43 7.42 2qy0B1 GLY 580 HA2 0.07 0.04 0.30 -0.51 4.01 3.92 2qy0B1 GLY 580 HA3 0.05 -0.05 -0.11 -0.51 4.01 3.39 2qy0B1 VAL 581 H 0.04 0.47 0.12 -0.55 8.24 8.32 2qy0B1 VAL 581 HA 0.01 -0.07 0.48 -0.75 4.13 3.80 2qy0B1 VAL 581 HB 0.03 0.01 0.20 -0.04 2.12 2.31 2qy0B1 VAL 581 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2qy0B1 VAL 581 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2qy0B1 MET 582 H -0.01 0.48 0.29 -0.55 8.47 8.68 2qy0B1 MET 582 HA -0.01 0.44 0.64 -0.75 4.52 4.84 2qy0B1 MET 582 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.11 2qy0B1 MET 582 HB3 -0.02 -0.26 0.21 -0.04 2.03 1.93 2qy0B1 MET 582 HG2 -0.02 0.17 0.01 -0.04 2.63 2.74 2qy0B1 MET 582 HG3 -0.02 0.08 -0.11 -0.04 2.56 2.46 2qy0B1 MET 582 HE3 -0.02 -0.03 -0.01 -0.04 2.10 2.00 2qy0B1 GLU 583 H -0.01 0.09 0.18 -0.55 8.60 8.31 2qy0B1 GLU 583 HA 0.00 0.10 0.30 -0.75 4.29 3.93 2qy0B1 GLU 583 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.13 2qy0B1 GLU 583 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.01 2qy0B1 GLU 583 HG2 0.00 0.04 -0.03 -0.04 2.34 2.30 2qy0B1 GLU 583 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2qy0B1 GLU 584 H -0.01 -0.04 -0.22 -0.55 8.60 7.78 2qy0B1 GLU 584 HA 0.00 0.23 0.79 -0.75 4.29 4.56 2qy0B1 GLU 584 HB2 -0.00 -0.04 -0.02 -0.04 2.09 1.98 2qy0B1 GLU 584 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 2qy0B1 GLU 584 HG2 0.00 0.19 -0.15 -0.04 2.34 2.35 2qy0B1 GLU 584 HG3 -0.00 -0.13 -0.41 -0.04 2.34 1.76 2qy0B1 LYS 585 H -0.01 0.17 -0.06 -0.55 8.42 7.96 2qy0B1 LYS 585 HA -0.01 0.11 0.51 -0.75 4.32 4.18 2qy0B1 LYS 585 HB2 -0.04 0.13 0.10 -0.04 1.87 2.02 2qy0B1 LYS 585 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 2qy0B1 LYS 585 HG2 -0.02 -0.28 -0.20 -0.04 1.46 0.92 2qy0B1 LYS 585 HG3 -0.03 0.07 -0.11 -0.04 1.46 1.35 2qy0B1 ILE 586 H -0.04 0.12 0.14 -0.55 8.25 7.92 2qy0B1 ILE 586 HA -0.04 0.09 0.69 -0.75 4.18 4.17 2qy0B1 ILE 586 HB -0.08 -0.05 0.06 -0.04 1.89 1.79 2qy0B1 ILE 586 HG12 0.02 0.05 0.04 -0.04 1.49 1.56 2qy0B1 ILE 586 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.11 2qy0B1 ILE 586 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 2qy0B1 ILE 586 HD13 0.06 0.00 -0.00 -0.04 0.88 0.91 2qy0B1 ALA 587 H -0.05 0.28 0.11 -0.55 8.40 8.19 2qy0B1 ALA 587 HA -0.14 0.03 0.71 -0.75 4.34 4.19 2qy0B1 ALA 587 HB3 0.04 0.11 0.02 -0.04 1.41 1.53 2qy0B1 HIS 588 H -0.06 0.15 0.16 -0.55 8.41 8.11 2qy0B1 HIS 588 HA 0.06 0.24 0.92 -0.75 4.63 5.10 2qy0B1 HIS 588 HB2 0.03 0.01 0.05 -0.04 3.26 3.32 2qy0B1 HIS 588 HB3 0.01 -0.10 0.18 -0.04 3.20 3.24 2qy0B1 HIS 588 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.91 2qy0B1 HIS 588 HE1 0.02 0.00 -0.11 -0.04 7.75 7.62 2qy0B1 ASP 589 H 0.14 0.26 0.02 -0.55 8.40 8.27 2qy0B1 ASP 589 HA 0.23 0.21 0.87 -0.75 4.63 5.18 2qy0B1 ASP 589 HB2 0.09 -0.01 0.02 -0.04 2.71 2.77 2qy0B1 ASP 589 HB3 0.12 0.06 0.04 -0.04 2.70 2.87 2qy0B1 LEU 590 H 0.28 0.56 0.26 -0.55 8.37 8.92 2qy0B1 LEU 590 HA -0.37 0.10 0.41 -0.75 4.35 3.74 2qy0B1 LEU 590 HB2 -0.13 0.06 0.16 -0.04 1.64 1.69 2qy0B1 LEU 590 HB3 -0.02 -0.11 0.09 -0.04 1.64 1.55 2qy0B1 LEU 590 HG -0.23 0.03 -0.13 -0.04 1.64 1.26 2qy0B1 LEU 590 HD13 -0.98 0.03 -0.12 -0.04 0.93 -0.18 2qy0B1 LEU 590 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 2qy0B1 ARG 591 H -0.15 0.62 0.41 -0.55 8.46 8.79 2qy0B1 ARG 591 HA 0.02 0.17 0.99 -0.75 4.34 4.77 2qy0B1 ARG 591 HB2 -0.05 0.11 0.04 -0.04 1.90 1.96 2qy0B1 ARG 591 HB3 -0.08 -0.08 -0.02 -0.04 1.80 1.58 2qy0B1 ARG 591 HG2 -0.02 -0.08 -0.26 -0.04 1.67 1.27 2qy0B1 ARG 591 HG3 0.00 0.17 -0.27 -0.04 1.67 1.53 2qy0B1 ARG 591 HD2 -0.01 -0.09 -0.09 -0.04 3.22 2.98 2qy0B1 ARG 591 HD3 -0.03 0.18 -0.11 -0.04 3.22 3.22 2qy0B1 PHE 592 H -0.21 0.51 0.30 -0.55 8.34 8.39 2qy0B1 PHE 592 HA -0.13 0.28 0.77 -0.75 4.62 4.78 2qy0B1 PHE 592 HB2 -0.14 0.05 -0.02 -0.04 3.15 2.99 2qy0B1 PHE 592 HB3 -0.43 -0.05 -0.17 -0.04 3.06 2.37 2qy0B1 PHE 592 HD2 0.26 -0.00 -0.34 -0.04 7.28 7.16 2qy0B1 PHE 592 HE2 0.23 0.06 -0.15 -0.04 7.38 7.47 2qy0B1 PHE 592 HZ 0.13 0.01 -0.08 -0.04 7.32 7.33 2qy0B1 VAL 593 H 0.12 0.53 0.31 -0.55 8.24 8.65 2qy0B1 VAL 593 HA -0.05 0.17 0.78 -0.75 4.13 4.27 2qy0B1 VAL 593 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 2qy0B1 VAL 593 HG13 -0.06 0.04 -0.24 -0.04 0.97 0.67 2qy0B1 VAL 593 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 2qy0B1 ARG 594 H -0.01 0.23 0.15 -0.55 8.46 8.27 2qy0B1 ARG 594 HA -0.37 0.30 1.00 -0.75 4.34 4.51 2qy0B1 ARG 594 HB2 -0.16 -0.03 -0.04 -0.04 1.90 1.63 2qy0B1 ARG 594 HB3 -0.07 -0.03 0.17 -0.04 1.80 1.83 2qy0B1 ARG 594 HG2 -0.19 -0.03 -0.19 -0.04 1.67 1.22 2qy0B1 ARG 594 HG3 -0.69 0.12 -0.08 -0.04 1.67 0.97 2qy0B1 ARG 594 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.98 2qy0B1 ARG 594 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2qy0B1 LEU 595 H -0.18 0.72 0.31 -0.55 8.37 8.66 2qy0B1 LEU 595 HA 0.01 0.20 0.90 -0.75 4.35 4.71 2qy0B1 LEU 595 HB2 0.21 -0.03 -0.08 -0.04 1.64 1.70 2qy0B1 LEU 595 HB3 0.16 -0.02 -0.09 -0.04 1.64 1.65 2qy0B1 LEU 595 HG 0.04 -0.06 -0.44 -0.04 1.64 1.14 2qy0B1 LEU 595 HD13 0.21 -0.02 -0.25 -0.04 0.93 0.83 2qy0B1 LEU 595 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 2qy0B1 PRO 596 HA 0.07 0.27 0.63 -0.51 4.44 4.90 2qy0B1 PRO 596 HB2 0.02 0.10 -0.06 -0.04 2.28 2.31 2qy0B1 PRO 596 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 2qy0B1 PRO 596 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 2qy0B1 PRO 596 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2qy0B1 PRO 596 HD2 0.03 -0.05 0.28 -0.04 3.68 3.90 2qy0B1 PRO 596 HD3 0.00 0.21 0.23 -0.04 3.65 4.04 2qy0B1 VAL 597 H 0.09 0.75 0.18 -0.55 8.24 8.71 2qy0B1 VAL 597 HA -0.01 0.07 0.70 -0.75 4.13 4.13 2qy0B1 VAL 597 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 2qy0B1 VAL 597 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 2qy0B1 VAL 597 HG23 -0.05 0.08 -0.01 -0.04 0.95 0.94 2qy0B1 ALA 598 H 0.01 0.66 0.35 -0.55 8.40 8.87 2qy0B1 ALA 598 HA 0.04 0.10 0.59 -0.75 4.34 4.32 2qy0B1 ALA 598 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.18 2qy0B1 ASN 599 H -0.01 0.16 0.14 -0.55 8.53 8.28 2qy0B1 ASN 599 HA 0.01 0.21 0.64 -0.75 4.76 4.86 2qy0B1 ASN 599 HB2 0.02 0.10 0.17 -0.04 2.88 3.13 2qy0B1 ASN 599 HB3 0.00 -0.09 0.23 -0.04 2.79 2.89 2qy0B1 ASN 599 HD21 0.02 0.05 0.04 -0.04 7.03 7.09 2qy0B1 ASN 599 HD22 0.03 0.06 0.05 -0.04 7.74 7.84 2qy0B1 PRO 600 HA 0.18 0.06 0.42 -0.51 4.44 4.59 2qy0B1 PRO 600 HB2 0.05 0.05 -0.04 -0.04 2.28 2.31 2qy0B1 PRO 600 HB3 0.21 0.09 0.13 -0.04 2.02 2.41 2qy0B1 PRO 600 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 2qy0B1 PRO 600 HG3 0.05 0.12 0.16 -0.04 2.03 2.32 2qy0B1 PRO 600 HD2 0.03 0.03 0.33 -0.04 3.68 4.02 2qy0B1 PRO 600 HD3 0.05 0.43 0.38 -0.04 3.65 4.47 2qy0B1 GLN 601 H 0.04 0.13 -0.21 -0.55 8.47 7.88 2qy0B1 GLN 601 HA 0.08 0.14 0.56 -0.75 4.36 4.39 2qy0B1 GLN 601 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 2qy0B1 GLN 601 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 2qy0B1 GLN 601 HG2 0.05 0.01 -0.33 -0.04 2.40 2.09 2qy0B1 GLN 601 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 2qy0B1 GLN 601 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2qy0B1 GLN 601 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2qy0B1 ALA 602 H -0.01 0.18 -0.21 -0.55 8.40 7.81 2qy0B1 ALA 602 HA 0.07 0.10 0.51 -0.75 4.34 4.26 2qy0B1 ALA 602 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2qy0B1 CYS 603 H -0.23 0.44 -0.08 -0.55 8.50 8.08 2qy0B1 CYS 603 HA -0.46 0.06 0.52 -0.75 4.58 3.94 2qy0B1 CYS 603 HB2 -0.04 0.08 0.07 -0.04 2.97 3.04 2qy0B1 CYS 603 HB3 -0.40 0.01 -0.07 -0.04 2.97 2.47 2qy0B1 GLU 604 H 0.22 0.53 -0.20 -0.55 8.60 8.61 2qy0B1 GLU 604 HA 0.31 0.05 0.49 -0.75 4.29 4.39 2qy0B1 GLU 604 HB2 0.17 0.11 0.19 -0.04 2.09 2.52 2qy0B1 GLU 604 HB3 0.16 -0.02 -0.01 -0.04 1.99 2.08 2qy0B1 GLU 604 HG2 0.55 0.01 0.06 -0.04 2.34 2.92 2qy0B1 GLU 604 HG3 0.16 -0.04 0.03 -0.04 2.34 2.45 2qy0B1 ASN 605 H 0.15 0.33 -0.31 -0.55 8.53 8.16 2qy0B1 ASN 605 HA 0.12 0.03 0.35 -0.75 4.76 4.50 2qy0B1 ASN 605 HB2 0.11 0.07 0.16 -0.04 2.88 3.18 2qy0B1 ASN 605 HB3 0.16 0.11 0.14 -0.04 2.79 3.16 2qy0B1 ASN 605 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.04 2qy0B1 ASN 605 HD22 0.16 0.03 -0.13 -0.04 7.74 7.76 2qy0B1 TRP 606 H 0.38 0.36 -0.37 -0.55 7.97 7.79 2qy0B1 TRP 606 HA 0.09 0.05 0.39 -0.75 4.62 4.39 2qy0B1 TRP 606 HB2 0.25 0.04 0.12 -0.04 3.23 3.59 2qy0B1 TRP 606 HB3 0.18 0.11 0.21 -0.04 3.23 3.69 2qy0B1 TRP 606 HD1 0.04 -0.01 0.02 -0.04 7.22 7.23 2qy0B1 TRP 606 HE1 -0.04 0.09 0.03 -0.04 10.20 10.24 2qy0B1 TRP 606 HE3 0.25 0.08 -0.01 -0.04 7.59 7.88 2qy0B1 TRP 606 HZ2 -0.01 0.19 0.10 -0.04 7.44 7.68 2qy0B1 TRP 606 HZ3 0.31 0.04 -0.01 -0.04 7.13 7.43 2qy0B1 TRP 606 HH2 0.08 0.05 0.07 -0.04 7.19 7.35 2qy0B1 LEU 607 H 0.33 0.50 -0.03 -0.55 8.37 8.62 2qy0B1 LEU 607 HA -0.24 0.02 0.53 -0.75 4.35 3.91 2qy0B1 LEU 607 HB2 0.16 0.12 0.14 -0.04 1.64 2.02 2qy0B1 LEU 607 HB3 0.06 0.01 -0.00 -0.04 1.64 1.66 2qy0B1 LEU 607 HG 0.47 0.06 0.04 -0.04 1.64 2.16 2qy0B1 LEU 607 HD13 0.24 -0.01 -0.12 -0.04 0.93 1.01 2qy0B1 LEU 607 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.91 2qy0B1 ARG 608 H 0.09 0.68 -0.09 -0.55 8.46 8.58 2qy0B1 ARG 608 HA 0.01 0.02 0.44 -0.75 4.34 4.04 2qy0B1 ARG 608 HB2 0.07 0.11 0.13 -0.04 1.90 2.17 2qy0B1 ARG 608 HB3 0.05 0.09 0.06 -0.04 1.80 1.96 2qy0B1 ARG 608 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.63 2qy0B1 ARG 608 HG3 0.02 -0.02 0.06 -0.04 1.67 1.70 2qy0B1 ARG 608 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2qy0B1 ARG 608 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2qy0B1 GLY 609 H -0.00 0.33 -0.52 -0.55 8.43 7.69 2qy0B1 GLY 609 HA2 -0.01 -0.01 0.43 -0.51 4.01 3.90 2qy0B1 GLY 609 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2qy0B1 LYS 610 H -0.18 0.32 -0.27 -0.55 8.42 7.74 2qy0B1 LYS 610 HA -0.13 0.12 0.69 -0.75 4.32 4.24 2qy0B1 LYS 610 HB2 -0.31 -0.01 0.12 -0.04 1.87 1.63 2qy0B1 LYS 610 HB3 -0.22 -0.06 0.13 -0.04 1.79 1.60 2qy0B1 LYS 610 HG2 -0.29 -0.01 -0.01 -0.04 1.46 1.11 2qy0B1 LYS 610 HG3 -0.53 0.17 0.01 -0.04 1.46 1.07 2qy0B1 LYS 610 HD2 -1.37 -0.04 -0.05 -0.04 1.69 0.20 2qy0B1 LYS 610 HD3 -0.48 -0.05 0.01 -0.04 1.68 1.13 2qy0B1 LYS 610 HE2 -0.45 0.01 -0.00 -0.04 2.99 2.50 2qy0B1 LYS 610 HE3 -0.55 -0.01 0.01 -0.04 2.99 2.40 2qy0B1 ASN 611 H -0.08 0.34 -0.38 -0.55 8.53 7.87 2qy0B1 ASN 611 HA -0.06 0.04 0.28 -0.75 4.76 4.27 2qy0B1 ASN 611 HB2 -0.07 0.15 -0.16 -0.04 2.88 2.76 2qy0B1 ASN 611 HB3 -0.06 -0.09 0.21 -0.04 2.79 2.81 2qy0B1 ASN 611 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.88 2qy0B1 ASN 611 HD22 -0.05 0.02 -0.19 -0.04 7.74 7.47 2qy0B1 ARG 612 H -0.09 0.39 -0.11 -0.55 8.46 8.10 2qy0B1 ARG 612 HA -0.16 0.10 0.73 -0.75 4.34 4.26 2qy0B1 ARG 612 HB2 -0.08 -0.00 0.08 -0.04 1.90 1.85 2qy0B1 ARG 612 HB3 -0.09 -0.13 -0.01 -0.04 1.80 1.53 2qy0B1 ARG 612 HG2 -0.16 0.14 -0.26 -0.04 1.67 1.35 2qy0B1 ARG 612 HG3 -0.16 -0.04 -0.02 -0.04 1.67 1.41 2qy0B1 ARG 612 HD2 -0.16 0.07 -0.03 -0.04 3.22 3.06 2qy0B1 ARG 612 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.08 2qy0B1 MET 613 H -0.21 0.16 0.11 -0.55 8.47 7.99 2qy0B1 MET 613 HA -0.05 0.22 0.73 -0.75 4.52 4.66 2qy0B1 MET 613 HB2 -0.16 -0.02 0.09 -0.04 2.15 2.02 2qy0B1 MET 613 HB3 -0.08 -0.02 0.15 -0.04 2.03 2.05 2qy0B1 MET 613 HG2 -0.11 0.05 -0.19 -0.04 2.63 2.34 2qy0B1 MET 613 HG3 -0.09 -0.01 -0.02 -0.04 2.56 2.40 2qy0B1 MET 613 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 2qy0B1 ASP 614 H -0.10 0.03 -0.33 -0.55 8.40 7.46 2qy0B1 ASP 614 HA -0.13 0.18 0.47 -0.75 4.63 4.40 2qy0B1 ASP 614 HB2 -0.09 -0.02 -0.10 -0.04 2.71 2.47 2qy0B1 ASP 614 HB3 -0.76 0.03 -0.10 -0.04 2.70 1.83 2qy0B1 VAL 615 H -0.16 0.49 0.33 -0.55 8.24 8.35 2qy0B1 VAL 615 HA 0.05 0.09 0.47 -0.75 4.13 3.98 2qy0B1 VAL 615 HB -0.04 -0.21 0.23 -0.04 2.12 2.06 2qy0B1 VAL 615 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.84 2qy0B1 VAL 615 HG23 -0.05 0.07 0.11 -0.04 0.95 1.04 2qy0B1 PHE 616 H 0.22 0.27 0.05 -0.55 8.34 8.33 2qy0B1 PHE 616 HA 0.30 0.07 0.66 -0.75 4.62 4.90 2qy0B1 PHE 616 HB2 0.28 0.06 -0.15 -0.04 3.15 3.29 2qy0B1 PHE 616 HB3 0.18 0.02 0.12 -0.04 3.06 3.34 2qy0B1 PHE 616 HD2 0.29 -0.04 -0.08 -0.04 7.28 7.41 2qy0B1 PHE 616 HE2 0.16 0.02 -0.21 -0.04 7.38 7.32 2qy0B1 PHE 616 HZ 0.06 -0.09 -0.07 -0.04 7.32 7.17 2qy0B1 SER 617 H 0.30 0.09 -0.07 -0.55 8.46 8.23 2qy0B1 SER 617 HA -0.03 0.23 0.54 -0.75 4.49 4.48 2qy0B1 SER 617 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 2qy0B1 SER 617 HB3 0.09 0.06 0.00 -0.04 3.93 4.04 2qy0B1 GLN 618 H -0.05 0.17 0.17 -0.55 8.47 8.22 2qy0B1 GLN 618 HA -0.11 0.20 0.68 -0.75 4.36 4.38 2qy0B1 GLN 618 HB2 -0.07 0.04 0.17 -0.04 2.15 2.25 2qy0B1 GLN 618 HB3 -0.07 0.01 0.17 -0.04 2.02 2.09 2qy0B1 GLN 618 HG2 -0.04 -0.10 -0.09 -0.04 2.40 2.13 2qy0B1 GLN 618 HG3 -0.07 0.03 -0.17 -0.04 2.39 2.14 2qy0B1 GLN 618 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 2qy0B1 GLN 618 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.56 2qy0B1 ASN 619 H 0.04 -0.04 -0.31 -0.55 8.53 7.68 2qy0B1 ASN 619 HA -0.01 0.26 0.86 -0.75 4.76 5.12 2qy0B1 ASN 619 HB2 0.11 -0.08 0.08 -0.04 2.88 2.94 2qy0B1 ASN 619 HB3 0.12 0.01 0.18 -0.04 2.79 3.06 2qy0B1 ASN 619 HD21 -0.07 0.07 -0.03 -0.04 7.03 6.96 2qy0B1 ASN 619 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 2qy0B1 MET 620 H 0.14 0.38 -0.38 -0.55 8.47 8.07 2qy0B1 MET 620 HA 0.29 0.14 0.99 -0.75 4.52 5.19 2qy0B1 MET 620 HB2 0.65 0.06 -0.04 -0.04 2.15 2.77 2qy0B1 MET 620 HB3 0.43 0.08 0.06 -0.04 2.03 2.56 2qy0B1 MET 620 HG2 0.37 0.07 -0.19 -0.04 2.63 2.84 2qy0B1 MET 620 HG3 0.31 -0.25 -0.38 -0.04 2.56 2.20 2qy0B1 MET 620 HE3 0.27 -0.02 -0.32 -0.04 2.10 2.00 2qy0B1 PHE 621 H 0.11 0.50 0.29 -0.55 8.34 8.69 2qy0B1 PHE 621 HA 0.28 0.14 0.42 -0.75 4.62 4.70 2qy0B1 PHE 621 HB2 0.05 0.02 0.21 -0.04 3.15 3.39 2qy0B1 PHE 621 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 2qy0B1 PHE 621 HD2 -0.06 0.04 -0.18 -0.04 7.28 7.04 2qy0B1 PHE 621 HE2 -0.50 0.05 -0.22 -0.04 7.38 6.67 2qy0B1 PHE 621 HZ -0.51 -0.07 -0.28 -0.04 7.32 6.41 2qy0B1 CYS 622 H 0.15 0.21 0.18 -0.55 8.50 8.50 2qy0B1 CYS 622 HA -0.47 0.36 1.23 -0.75 4.58 4.95 2qy0B1 CYS 622 HB2 -0.71 0.10 0.03 -0.04 2.97 2.35 2qy0B1 CYS 622 HB3 -1.17 -0.01 -0.12 -0.04 2.97 1.63 2qy0B1 ALA 623 H -0.22 0.61 0.35 -0.55 8.40 8.59 2qy0B1 ALA 623 HA -0.07 0.21 0.91 -0.75 4.34 4.64 2qy0B1 ALA 623 HB3 -0.34 -0.02 -0.18 -0.04 1.41 0.83 2qy0B1 GLY 624 H 0.04 0.46 0.19 -0.55 8.43 8.58 2qy0B1 GLY 624 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 2qy0B1 GLY 624 HA3 -0.05 0.14 0.67 -0.51 4.01 4.26 2qy0B1 HIS 625 H -0.13 0.33 0.29 -0.55 8.41 8.35 2qy0B1 HIS 625 HA -0.69 0.16 0.58 -0.75 4.63 3.92 2qy0B1 HIS 625 HB2 -0.10 0.11 -0.22 -0.04 3.26 3.01 2qy0B1 HIS 625 HB3 -0.15 -0.09 0.04 -0.04 3.20 2.95 2qy0B1 HIS 625 HD2 0.05 0.00 0.05 -0.04 6.97 7.03 2qy0B1 HIS 625 HE1 -0.07 0.04 -0.03 -0.04 7.75 7.65 2qy0B1 PRO 626 HA -0.48 0.10 -0.02 -0.51 4.44 3.53 2qy0B1 PRO 626 HB2 -0.41 -0.01 -0.09 -0.04 2.28 1.72 2qy0B1 PRO 626 HB3 -0.29 0.15 -0.02 -0.04 2.02 1.82 2qy0B1 PRO 626 HG2 -0.83 0.03 -0.02 -0.04 2.03 1.17 2qy0B1 PRO 626 HG3 -1.66 -0.00 -0.10 -0.04 2.03 0.22 2qy0B1 PRO 626 HD2 -2.16 0.06 0.11 -0.04 3.68 1.65 2qy0B1 PRO 626 HD3 -2.65 0.13 -0.00 -0.04 3.65 1.09 2qy0B1 SER 627 H 0.10 -0.01 -0.49 -0.55 8.46 7.51 2qy0B1 SER 627 HA -0.01 0.22 0.80 -0.75 4.49 4.75 2qy0B1 SER 627 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 2qy0B1 SER 627 HB3 0.12 -0.01 -0.00 -0.04 3.93 4.00 2qy0B1 LEU 628 H -0.05 0.60 -0.04 -0.55 8.37 8.33 2qy0B1 LEU 628 HA -0.02 0.09 0.79 -0.75 4.35 4.46 2qy0B1 LEU 628 HB2 -0.05 0.08 0.27 -0.04 1.64 1.90 2qy0B1 LEU 628 HB3 -0.03 -0.08 0.14 -0.04 1.64 1.63 2qy0B1 LEU 628 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 2qy0B1 LEU 628 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.93 2qy0B1 LEU 628 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 2qy0B1 LYS 629 H -0.02 0.13 0.22 -0.55 8.42 8.19 2qy0B1 LYS 629 HA -0.03 0.10 0.55 -0.75 4.32 4.19 2qy0B1 LYS 629 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2qy0B1 LYS 629 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 2qy0B1 LYS 629 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.27 2qy0B1 LYS 629 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2qy0B1 LYS 629 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2qy0B1 LYS 629 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 2qy0B1 LYS 629 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 2qy0B1 LYS 629 HE3 -0.02 -0.12 0.02 -0.04 2.99 2.84 2qy0B1 GLN 630 H -0.03 -0.05 -0.04 -0.55 8.47 7.80 2qy0B1 GLN 630 HA -0.02 0.35 0.29 -0.75 4.36 4.23 2qy0B1 GLN 630 HB2 -0.02 -0.08 0.12 -0.04 2.15 2.13 2qy0B1 GLN 630 HB3 -0.01 -0.03 -0.10 -0.04 2.02 1.84 2qy0B1 GLN 630 HG2 -0.03 -0.09 0.08 -0.04 2.40 2.33 2qy0B1 GLN 630 HG3 -0.04 0.25 0.03 -0.04 2.39 2.59 2qy0B1 GLN 630 HE21 -0.02 -0.05 0.11 -0.04 6.97 6.96 2qy0B1 GLN 630 HE22 -0.03 0.02 0.13 -0.04 7.69 7.77 2qy0B1 ASP 631 H -0.01 0.37 0.25 -0.55 8.40 8.47 2qy0B1 ASP 631 HA 0.03 -0.02 0.29 -0.75 4.63 4.17 2qy0B1 ASP 631 HB2 -0.03 0.01 -0.33 -0.04 2.71 2.32 2qy0B1 ASP 631 HB3 -0.01 0.00 -0.24 -0.04 2.70 2.41 2qy0B1 ALA 632 H 0.04 0.08 0.03 -0.55 8.40 8.00 2qy0B1 ALA 632 HA 0.03 0.12 0.56 -0.75 4.34 4.29 2qy0B1 ALA 632 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2qy0B1 CYS 633 H 0.02 0.21 0.05 -0.55 8.50 8.24 2qy0B1 CYS 633 HA 0.02 0.15 0.32 -0.75 4.58 4.32 2qy0B1 CYS 633 HB2 0.01 0.05 -0.36 -0.04 2.97 2.64 2qy0B1 CYS 633 HB3 0.02 0.23 -0.11 -0.04 2.97 3.08 2qy0B1 GLN 634 H 0.03 0.20 0.07 -0.55 8.47 8.23 2qy0B1 GLN 634 HA 0.05 -0.01 0.31 -0.75 4.36 3.96 2qy0B1 GLN 634 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 2qy0B1 GLN 634 HB3 0.04 0.01 0.16 -0.04 2.02 2.19 2qy0B1 GLN 634 HG2 0.05 0.03 -0.07 -0.04 2.40 2.37 2qy0B1 GLN 634 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 2qy0B1 GLN 634 HE21 0.04 0.02 0.01 -0.04 6.97 6.99 2qy0B1 GLN 634 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 2qy0B1 GLY 635 H 0.06 0.12 0.24 -0.55 8.43 8.30 2qy0B1 GLY 635 HA2 0.02 0.42 0.30 -0.51 4.01 4.24 2qy0B1 GLY 635 HA3 0.04 0.14 0.81 -0.51 4.01 4.50 2qy0B1 ASP 636 H 0.05 0.64 0.17 -0.55 8.40 8.71 2qy0B1 ASP 636 HA 0.05 0.09 0.82 -0.75 4.63 4.84 2qy0B1 ASP 636 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 2qy0B1 ASP 636 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 2qy0B1 SER 637 H 0.07 0.01 0.00 -0.55 8.46 8.00 2qy0B1 SER 637 HA 0.06 0.01 0.29 -0.75 4.49 4.10 2qy0B1 SER 637 HB2 0.10 -0.00 0.04 -0.04 3.95 4.04 2qy0B1 SER 637 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2qy0B1 GLY 638 H 0.04 0.53 0.28 -0.55 8.43 8.73 2qy0B1 GLY 638 HA2 0.02 -0.15 0.44 -0.51 4.01 3.81 2qy0B1 GLY 638 HA3 -0.00 0.24 0.72 -0.51 4.01 4.46 2qy0B1 GLY 639 H 0.08 0.42 -0.28 -0.55 8.43 8.11 2qy0B1 GLY 639 HA2 0.14 0.10 0.59 -0.51 4.01 4.34 2qy0B1 GLY 639 HA3 0.12 0.15 0.38 -0.51 4.01 4.14 2qy0B1 VAL 640 H 0.21 0.12 0.13 -0.55 8.24 8.15 2qy0B1 VAL 640 HA 0.22 0.21 0.81 -0.75 4.13 4.62 2qy0B1 VAL 640 HB 0.13 0.07 0.08 -0.04 2.12 2.35 2qy0B1 VAL 640 HG13 0.10 0.01 -0.03 -0.04 0.97 1.01 2qy0B1 VAL 640 HG23 0.14 -0.02 -0.08 -0.04 0.95 0.94 2qy0B1 PHE 641 H 0.41 0.36 -0.05 -0.55 8.34 8.50 2qy0B1 PHE 641 HA 0.16 0.24 0.68 -0.75 4.62 4.95 2qy0B1 PHE 641 HB2 -0.01 -0.03 -0.12 -0.04 3.15 2.96 2qy0B1 PHE 641 HB3 0.20 -0.15 0.03 -0.04 3.06 3.10 2qy0B1 PHE 641 HD2 -0.20 -0.06 -0.27 -0.04 7.28 6.70 2qy0B1 PHE 641 HE2 -0.10 0.01 -0.24 -0.04 7.38 7.00 2qy0B1 PHE 641 HZ -0.04 0.16 -0.20 -0.04 7.32 7.20 2qy0B1 ALA 642 H -0.10 0.84 0.28 -0.55 8.40 8.88 2qy0B1 ALA 642 HA 0.08 0.35 1.01 -0.75 4.34 5.03 2qy0B1 ALA 642 HB3 0.43 -0.01 -0.01 -0.04 1.41 1.77 2qy0B1 VAL 643 H 0.00 0.59 0.42 -0.55 8.24 8.70 2qy0B1 VAL 643 HA -0.03 0.20 1.09 -0.75 4.13 4.64 2qy0B1 VAL 643 HB 0.02 -0.09 0.11 -0.04 2.12 2.12 2qy0B1 VAL 643 HG13 0.01 0.04 -0.27 -0.04 0.97 0.71 2qy0B1 VAL 643 HG23 0.14 0.03 -0.17 -0.04 0.95 0.91 2qy0B1 ARG 644 H -0.48 0.24 0.14 -0.55 8.46 7.80 2qy0B1 ARG 644 HA -1.01 0.18 0.75 -0.75 4.34 3.51 2qy0B1 ARG 644 HB2 -2.23 -0.01 0.03 -0.04 1.90 -0.35 2qy0B1 ARG 644 HB3 -0.60 -0.01 0.11 -0.04 1.80 1.26 2qy0B1 ARG 644 HG2 -0.43 0.06 -0.32 -0.04 1.67 0.94 2qy0B1 ARG 644 HG3 -1.06 0.06 -0.27 -0.04 1.67 0.35 2qy0B1 ARG 644 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.11 2qy0B1 ARG 644 HD3 -0.18 -0.01 -0.05 -0.04 3.22 2.94 2qy0B1 ASP 645 H -0.18 0.52 0.25 -0.55 8.40 8.44 2qy0B1 ASP 645 HA -0.07 0.09 0.52 -0.75 4.63 4.42 2qy0B1 ASP 645 HB2 0.18 0.08 0.12 -0.04 2.71 3.05 2qy0B1 ASP 645 HB3 -0.02 -0.14 0.19 -0.04 2.70 2.69 2qy0B1 PRO 646 HA -0.09 0.16 0.49 -0.51 4.44 4.48 2qy0B1 PRO 646 HB2 -0.07 0.04 0.03 -0.04 2.28 2.23 2qy0B1 PRO 646 HB3 -0.08 0.08 0.13 -0.04 2.02 2.11 2qy0B1 PRO 646 HG2 -0.11 -0.02 0.09 -0.04 2.03 1.95 2qy0B1 PRO 646 HG3 -0.10 0.07 0.10 -0.04 2.03 2.06 2qy0B1 PRO 646 HD2 -0.17 -0.01 0.25 -0.04 3.68 3.71 2qy0B1 PRO 646 HD3 -0.13 0.30 0.29 -0.04 3.65 4.07 2qy0B1 ASN 647 H -0.09 0.07 -0.12 -0.55 8.53 7.84 2qy0B1 ASN 647 HA -0.05 0.17 0.50 -0.75 4.76 4.63 2qy0B1 ASN 647 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.74 2qy0B1 ASN 647 HB3 -0.05 0.05 0.06 -0.04 2.79 2.80 2qy0B1 ASN 647 HD21 -0.11 0.02 -0.00 -0.04 7.03 6.90 2qy0B1 ASN 647 HD22 -0.13 -0.03 0.01 -0.04 7.74 7.54 2qy0B1 THR 648 H -0.05 0.06 -0.49 -0.55 8.28 7.24 2qy0B1 THR 648 HA -0.01 0.24 0.73 -0.75 4.39 4.60 2qy0B1 THR 648 HB -0.01 -0.10 -0.02 -0.04 4.32 4.15 2qy0B1 THR 648 HG23 0.02 -0.15 -0.11 -0.04 1.22 0.94 2qy0B1 ASP 649 H -0.06 0.41 0.07 -0.55 8.40 8.27 2qy0B1 ASP 649 HA -0.07 0.06 0.28 -0.75 4.63 4.15 2qy0B1 ASP 649 HB2 0.01 -0.02 -0.23 -0.04 2.71 2.43 2qy0B1 ASP 649 HB3 0.04 0.12 0.25 -0.04 2.70 3.06 2qy0B1 ARG 650 H -0.03 -0.07 -0.30 -0.55 8.46 7.51 2qy0B1 ARG 650 HA 0.19 0.22 0.72 -0.75 4.34 4.72 2qy0B1 ARG 650 HB2 0.03 -0.11 -0.02 -0.04 1.90 1.77 2qy0B1 ARG 650 HB3 0.06 0.04 -0.01 -0.04 1.80 1.85 2qy0B1 ARG 650 HG2 0.09 0.05 -0.01 -0.04 1.67 1.75 2qy0B1 ARG 650 HG3 0.06 0.11 -0.17 -0.04 1.67 1.63 2qy0B1 ARG 650 HD2 0.04 0.02 -0.02 -0.04 3.22 3.23 2qy0B1 ARG 650 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 2qy0B1 TRP 651 H 0.33 0.21 0.20 -0.55 7.97 8.16 2qy0B1 TRP 651 HA -0.06 0.21 0.83 -0.75 4.62 4.84 2qy0B1 TRP 651 HB2 -0.15 0.03 0.13 -0.04 3.23 3.20 2qy0B1 TRP 651 HB3 -0.35 -0.01 -0.05 -0.04 3.23 2.78 2qy0B1 TRP 651 HD1 0.05 0.02 -0.01 -0.04 7.22 7.23 2qy0B1 TRP 651 HE1 -0.01 0.06 -0.04 -0.04 10.20 10.17 2qy0B1 TRP 651 HE3 0.15 -0.06 -0.22 -0.04 7.59 7.42 2qy0B1 TRP 651 HZ2 -0.17 0.01 -0.04 -0.04 7.44 7.21 2qy0B1 TRP 651 HZ3 -0.03 -0.01 -0.09 -0.04 7.13 6.95 2qy0B1 TRP 651 HH2 -0.65 -0.01 -0.05 -0.04 7.19 6.44 2qy0B1 VAL 652 H -0.07 0.45 0.32 -0.55 8.24 8.39 2qy0B1 VAL 652 HA -0.20 0.25 0.89 -0.75 4.13 4.32 2qy0B1 VAL 652 HB -0.43 -0.02 0.05 -0.04 2.12 1.68 2qy0B1 VAL 652 HG13 -0.63 -0.02 -0.47 -0.04 0.97 -0.19 2qy0B1 VAL 652 HG23 -0.13 0.02 -0.31 -0.04 0.95 0.49 2qy0B1 ALA 653 H -0.18 0.72 0.21 -0.55 8.40 8.60 2qy0B1 ALA 653 HA -0.03 0.21 0.85 -0.75 4.34 4.61 2qy0B1 ALA 653 HB3 -0.06 0.02 0.14 -0.04 1.41 1.46 2qy0B1 THR 654 H 0.04 0.42 0.23 -0.55 8.28 8.41 2qy0B1 THR 654 HA -0.02 -0.01 0.53 -0.75 4.39 4.14 2qy0B1 THR 654 HB -0.58 -0.03 0.01 -0.04 4.32 3.68 2qy0B1 THR 654 HG23 -0.33 0.02 -0.02 -0.04 1.22 0.85 2qy0B1 GLY 655 H 0.31 0.39 0.09 -0.55 8.43 8.67 2qy0B1 GLY 655 HA2 0.44 0.32 0.83 -0.51 4.01 5.09 2qy0B1 GLY 655 HA3 0.56 -0.02 0.22 -0.51 4.01 4.26 2qy0B1 ILE 656 H 0.28 0.30 0.21 -0.55 8.25 8.50 2qy0B1 ILE 656 HA 0.22 0.29 0.84 -0.75 4.18 4.78 2qy0B1 ILE 656 HB 0.13 -0.10 0.14 -0.04 1.89 2.02 2qy0B1 ILE 656 HG12 0.13 0.11 -0.20 -0.04 1.49 1.50 2qy0B1 ILE 656 HG13 0.17 -0.12 -0.50 -0.04 1.21 0.72 2qy0B1 ILE 656 HG23 0.09 0.07 -0.26 -0.04 0.93 0.79 2qy0B1 ILE 656 HD13 0.07 0.02 -0.06 -0.04 0.88 0.87 2qy0B1 VAL 657 H 0.17 0.80 0.12 -0.55 8.24 8.78 2qy0B1 VAL 657 HA -0.48 0.03 0.37 -0.75 4.13 3.29 2qy0B1 VAL 657 HB 0.04 -0.08 0.09 -0.04 2.12 2.13 2qy0B1 VAL 657 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.56 2qy0B1 VAL 657 HG23 0.18 0.05 -0.19 -0.04 0.95 0.95 2qy0B1 SER 658 H -0.35 0.34 0.38 -0.55 8.46 8.28 2qy0B1 SER 658 HA 0.24 0.11 1.06 -0.75 4.49 5.15 2qy0B1 SER 658 HB2 0.12 -0.03 0.04 -0.04 3.95 4.04 2qy0B1 SER 658 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2qy0B1 TRP 659 H -0.36 0.43 0.33 -0.55 7.97 7.83 2qy0B1 TRP 659 HA -0.41 0.14 0.64 -0.75 4.62 4.24 2qy0B1 TRP 659 HB2 -0.79 0.05 0.16 -0.04 3.23 2.61 2qy0B1 TRP 659 HB3 -1.86 0.07 -0.24 -0.04 3.23 1.16 2qy0B1 TRP 659 HD1 -0.29 -0.05 -0.17 -0.04 7.22 6.67 2qy0B1 TRP 659 HE1 -0.03 -0.03 -0.11 -0.04 10.20 9.99 2qy0B1 TRP 659 HE3 -0.20 0.17 -0.11 -0.04 7.59 7.41 2qy0B1 TRP 659 HZ2 -0.66 0.05 -0.15 -0.04 7.44 6.63 2qy0B1 TRP 659 HZ3 -0.23 0.02 -0.18 -0.04 7.13 6.69 2qy0B1 TRP 659 HH2 -0.72 0.01 -0.19 -0.04 7.19 6.24 2qy0B1 GLY 660 H 0.19 0.31 0.22 -0.55 8.43 8.61 2qy0B1 GLY 660 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2qy0B1 GLY 660 HA3 0.04 0.16 0.44 -0.51 4.01 4.14 2qy0B1 ILE 661 H 0.32 0.28 -0.00 -0.55 8.25 8.30 2qy0B1 ILE 661 HA 0.19 0.11 0.87 -0.75 4.18 4.60 2qy0B1 ILE 661 HB 0.28 0.02 0.16 -0.04 1.89 2.31 2qy0B1 ILE 661 HG12 0.26 0.06 -0.15 -0.04 1.49 1.62 2qy0B1 ILE 661 HG13 0.36 -0.05 -0.14 -0.04 1.21 1.34 2qy0B1 ILE 661 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 2qy0B1 ILE 661 HD13 -0.21 0.00 -0.02 -0.04 0.88 0.61 2qy0B1 GLY 662 H 0.11 0.11 -0.02 -0.55 8.43 8.09 2qy0B1 GLY 662 HA2 0.07 -0.00 0.28 -0.51 4.01 3.85 2qy0B1 GLY 662 HA3 0.08 0.09 0.54 -0.51 4.01 4.21 2qy0B1 CYS 663 H 0.05 0.06 0.10 -0.55 8.50 8.17 2qy0B1 CYS 663 HA 0.03 0.22 0.86 -0.75 4.58 4.93 2qy0B1 CYS 663 HB2 0.03 -0.06 0.06 -0.04 2.97 2.95 2qy0B1 CYS 663 HB3 0.02 0.07 -0.13 -0.04 2.97 2.89 2qy0B1 SER 664 H 0.02 -0.01 0.10 -0.55 8.46 8.02 2qy0B1 SER 664 HA -0.02 0.22 0.43 -0.75 4.49 4.37 2qy0B1 SER 664 HB2 0.00 -0.09 0.05 -0.04 3.95 3.86 2qy0B1 SER 664 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2qy0B1 ARG 665 H -0.06 0.32 0.11 -0.55 8.46 8.28 2qy0B1 ARG 665 HA -0.11 0.16 0.30 -0.75 4.34 3.94 2qy0B1 ARG 665 HB2 0.01 0.03 -0.37 -0.04 1.90 1.53 2qy0B1 ARG 665 HB3 -0.02 0.08 0.16 -0.04 1.80 1.98 2qy0B1 ARG 665 HG2 -0.02 -0.10 -0.11 -0.04 1.67 1.40 2qy0B1 ARG 665 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.45 2qy0B1 ARG 665 HD2 -0.04 0.32 -0.07 -0.04 3.22 3.40 2qy0B1 ARG 665 HD3 -0.03 -0.05 -0.64 -0.04 3.22 2.46 2qy0B1 GLY 666 H -0.24 0.26 -0.10 -0.55 8.43 7.80 2qy0B1 GLY 666 HA2 -0.56 0.04 0.44 -0.51 4.01 3.41 2qy0B1 GLY 666 HA3 -0.11 0.11 0.21 -0.51 4.01 3.71 2qy0B1 TYR 667 H -1.66 0.16 0.09 -0.55 8.29 6.33 2qy0B1 TYR 667 HA -0.54 0.22 0.77 -0.75 4.56 4.25 2qy0B1 TYR 667 HB2 -0.95 -0.04 0.05 -0.04 3.06 2.08 2qy0B1 TYR 667 HB3 -0.85 0.04 -0.07 -0.04 2.98 2.06 2qy0B1 TYR 667 HD2 -0.84 0.10 -0.14 -0.04 7.15 6.22 2qy0B1 TYR 667 HE2 -0.24 0.06 -0.05 -0.04 6.85 6.58 2qy0B1 GLY 668 H -0.20 0.60 0.27 -0.55 8.43 8.55 2qy0B1 GLY 668 HA2 -0.23 0.20 0.93 -0.51 4.01 4.40 2qy0B1 GLY 668 HA3 -0.14 -0.03 0.30 -0.51 4.01 3.63 2qy0B1 PHE 669 H -0.47 0.60 0.37 -0.55 8.34 8.29 2qy0B1 PHE 669 HA -0.42 0.30 1.09 -0.75 4.62 4.84 2qy0B1 PHE 669 HB2 -2.01 0.02 0.09 -0.04 3.15 1.21 2qy0B1 PHE 669 HB3 -0.84 -0.04 -0.04 -0.04 3.06 2.10 2qy0B1 PHE 669 HD2 -0.92 0.04 -0.13 -0.04 7.28 6.24 2qy0B1 PHE 669 HE2 -0.94 0.02 -0.15 -0.04 7.38 6.26 2qy0B1 PHE 669 HZ -0.14 0.02 -0.14 -0.04 7.32 7.02 2qy0B1 TYR 670 H -0.16 0.61 0.37 -0.55 8.29 8.55 2qy0B1 TYR 670 HA -0.13 0.29 0.94 -0.75 4.56 4.91 2qy0B1 TYR 670 HB2 -1.56 0.00 -0.08 -0.04 3.06 1.39 2qy0B1 TYR 670 HB3 -0.33 -0.09 -0.12 -0.04 2.98 2.39 2qy0B1 TYR 670 HD2 -0.32 0.03 -0.42 -0.04 7.15 6.40 2qy0B1 TYR 670 HE2 -0.03 0.04 -0.27 -0.04 6.85 6.55 2qy0B1 THR 671 H 0.12 0.46 0.29 -0.55 8.28 8.61 2qy0B1 THR 671 HA 0.22 0.09 0.81 -0.75 4.39 4.76 2qy0B1 THR 671 HB 0.11 -0.05 0.12 -0.04 4.32 4.46 2qy0B1 THR 671 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 2qy0B1 LYS 672 H 0.29 0.65 0.27 -0.55 8.42 9.08 2qy0B1 LYS 672 HA 0.47 0.14 0.50 -0.75 4.32 4.68 2qy0B1 LYS 672 HB2 0.18 -0.01 -0.41 -0.04 1.87 1.59 2qy0B1 LYS 672 HB3 0.09 -0.02 -0.00 -0.04 1.79 1.81 2qy0B1 LYS 672 HG2 -0.27 -0.22 -0.10 -0.04 1.46 0.83 2qy0B1 LYS 672 HG3 -0.81 0.04 -0.09 -0.04 1.46 0.57 2qy0B1 LYS 672 HD2 -0.24 0.07 -0.17 -0.04 1.69 1.31 2qy0B1 LYS 672 HD3 -0.18 0.21 0.01 -0.04 1.68 1.68 2qy0B1 LYS 672 HE2 -0.37 -0.07 -0.03 -0.04 2.99 2.48 2qy0B1 LYS 672 HE3 -1.34 -0.04 -0.06 -0.04 2.99 1.51 2qy0B1 VAL 673 H 0.38 0.68 0.25 -0.55 8.24 9.00 2qy0B1 VAL 673 HA 0.29 -0.01 -0.04 -0.75 4.13 3.62 2qy0B1 VAL 673 HB 0.19 0.09 0.01 -0.04 2.12 2.37 2qy0B1 VAL 673 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.96 2qy0B1 VAL 673 HG23 0.20 0.00 -0.27 -0.04 0.95 0.84 2qy0B1 LEU 674 H 0.25 0.16 -0.22 -0.55 8.37 8.02 2qy0B1 LEU 674 HA 0.11 0.10 0.28 -0.75 4.35 4.09 2qy0B1 LEU 674 HB2 0.32 -0.01 -0.01 -0.04 1.64 1.89 2qy0B1 LEU 674 HB3 0.01 0.02 -0.04 -0.04 1.64 1.58 2qy0B1 LEU 674 HG 0.03 0.03 -0.34 -0.04 1.64 1.32 2qy0B1 LEU 674 HD13 0.10 -0.02 -0.23 -0.04 0.93 0.74 2qy0B1 LEU 674 HD23 0.14 0.02 -0.33 -0.04 0.89 0.69 2qy0B1 ASN 675 H -0.01 0.43 -0.28 -0.55 8.53 8.12 2qy0B1 ASN 675 HA -0.10 0.07 0.40 -0.75 4.76 4.37 2qy0B1 ASN 675 HB2 -0.33 0.12 0.09 -0.04 2.88 2.72 2qy0B1 ASN 675 HB3 -0.35 -0.05 0.14 -0.04 2.79 2.49 2qy0B1 ASN 675 HD21 -0.12 0.06 0.05 -0.04 7.03 6.98 2qy0B1 ASN 675 HD22 -0.15 -0.09 -0.00 -0.04 7.74 7.46 2qy0B1 TYR 676 H 0.15 0.65 -0.36 -0.55 8.29 8.18 2qy0B1 TYR 676 HA 0.11 0.13 0.87 -0.75 4.56 4.91 2qy0B1 TYR 676 HB2 0.10 0.14 -0.03 -0.04 3.06 3.23 2qy0B1 TYR 676 HB3 0.18 -0.07 0.10 -0.04 2.98 3.15 2qy0B1 TYR 676 HD2 -0.26 0.07 -0.13 -0.04 7.15 6.79 2qy0B1 TYR 676 HE2 -0.63 0.03 -0.03 -0.04 6.85 6.17 2qy0B1 VAL 677 H 0.12 0.43 -0.08 -0.55 8.24 8.16 2qy0B1 VAL 677 HA 0.13 0.06 0.37 -0.75 4.13 3.94 2qy0B1 VAL 677 HB 0.07 0.08 0.17 -0.04 2.12 2.39 2qy0B1 VAL 677 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2qy0B1 VAL 677 HG23 0.07 0.10 0.04 -0.04 0.95 1.11 2qy0B1 ASP 678 H 0.10 0.16 -0.12 -0.55 8.40 7.99 2qy0B1 ASP 678 HA 0.05 0.10 0.48 -0.75 4.63 4.50 2qy0B1 ASP 678 HB2 0.10 -0.00 0.05 -0.04 2.71 2.81 2qy0B1 ASP 678 HB3 0.08 0.04 -0.03 -0.04 2.70 2.75 2qy0B1 TRP 679 H 0.35 0.09 -0.40 -0.55 7.97 7.47 2qy0B1 TRP 679 HA 0.05 0.05 0.36 -0.75 4.62 4.32 2qy0B1 TRP 679 HB2 0.20 -0.03 0.06 -0.04 3.23 3.42 2qy0B1 TRP 679 HB3 0.24 0.13 0.09 -0.04 3.23 3.65 2qy0B1 TRP 679 HD1 0.04 -0.01 0.01 -0.04 7.22 7.22 2qy0B1 TRP 679 HE1 -0.06 0.05 0.00 -0.04 10.20 10.15 2qy0B1 TRP 679 HE3 0.14 0.07 -0.20 -0.04 7.59 7.56 2qy0B1 TRP 679 HZ2 0.05 0.14 -0.43 -0.04 7.44 7.15 2qy0B1 TRP 679 HZ3 0.05 -0.00 -0.25 -0.04 7.13 6.89 2qy0B1 TRP 679 HH2 0.08 0.16 -0.30 -0.04 7.19 7.09 2qy0B1 ILE 680 H 0.29 0.52 -0.12 -0.55 8.25 8.39 2qy0B1 ILE 680 HA -0.27 0.03 0.40 -0.75 4.18 3.58 2qy0B1 ILE 680 HB 0.05 0.08 0.18 -0.04 1.89 2.16 2qy0B1 ILE 680 HG12 0.24 -0.02 -0.04 -0.04 1.49 1.63 2qy0B1 ILE 680 HG13 0.47 0.11 0.01 -0.04 1.21 1.76 2qy0B1 ILE 680 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.63 2qy0B1 ILE 680 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.87 2qy0B1 LYS 681 H -0.05 0.60 -0.10 -0.55 8.42 8.30 2qy0B1 LYS 681 HA -0.22 0.01 0.20 -0.75 4.32 3.56 2qy0B1 LYS 681 HB2 -0.05 0.08 0.13 -0.04 1.87 2.00 2qy0B1 LYS 681 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.65 2qy0B1 LYS 681 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.33 2qy0B1 LYS 681 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.28 2qy0B1 LYS 681 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2qy0B1 LYS 681 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.60 2qy0B1 LYS 681 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2qy0B1 LYS 681 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.90 2qy0B1 LYS 682 H -0.16 0.37 -0.33 -0.55 8.42 7.74 2qy0B1 LYS 682 HA -0.12 0.04 0.38 -0.75 4.32 3.86 2qy0B1 LYS 682 HB2 -0.06 0.02 0.07 -0.04 1.87 1.86 2qy0B1 LYS 682 HB3 -0.19 0.04 0.08 -0.04 1.79 1.68 2qy0B1 LYS 682 HG2 -0.11 0.01 -0.16 -0.04 1.46 1.16 2qy0B1 LYS 682 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 2qy0B1 GLU 683 H -0.54 0.55 -0.05 -0.55 8.60 8.02 2qy0B1 GLU 683 HA -0.31 0.01 0.55 -0.75 4.29 3.79 2qy0B1 GLU 683 HB2 -0.85 0.12 0.12 -0.04 2.09 1.45 2qy0B1 GLU 683 HB3 -0.50 -0.05 0.01 -0.04 1.99 1.40 2qy0B1 GLU 683 HG2 -1.18 0.06 0.06 -0.04 2.34 1.23 2qy0B1 GLU 683 HG3 -1.61 -0.05 -0.03 -0.04 2.34 0.60 2qy0B1 MET 684 H -0.54 0.41 -0.43 -0.55 8.47 7.37 2qy0B1 MET 684 HA -1.67 0.05 0.43 -0.75 4.52 2.58 2qy0B1 MET 684 HB2 -0.47 0.09 0.01 -0.04 2.15 1.73 2qy0B1 MET 684 HB3 -0.65 -0.09 0.08 -0.04 2.03 1.33 2qy0B1 MET 684 HG2 -1.60 -0.03 -0.11 -0.04 2.63 0.85 2qy0B1 MET 684 HG3 -0.61 0.09 -0.21 -0.04 2.56 1.79 2qy0B1 MET 684 HE3 -0.19 -0.01 -0.08 -0.04 2.10 1.77 2qy0B1 GLU 685 H -0.19 0.32 -0.66 -0.55 8.60 7.53 2qy0B1 GLU 685 HA -0.01 0.15 0.83 -0.75 4.29 4.51 2qy0B1 GLU 686 H 0.03 0.23 -0.16 -0.55 8.60 8.16