============================================================================= 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 8 1.040 -22.218 41.949 27.840 -99.200 -91.000 TRP6 8 1.020 -21.873 39.675 27.293 -99.200 -91.000 PHE 26 1.000 -39.769 38.812 47.644 -99.200 -91.000 HIS 78 0.900 -15.566 26.074 33.122 -99.200 -91.000 TYR 95 0.840 -37.410 41.948 29.793 -99.200 -91.000 TYR 100 0.840 -34.640 25.936 27.012 -99.200 -91.000 TYR 109 0.840 -30.337 14.857 34.524 -99.200 -91.000 PHE 120 1.000 -44.914 -0.554 44.438 -99.200 -91.000 PHE 122 1.000 -40.868 5.288 37.802 -99.200 -91.000 HIS 126 0.900 -39.818 7.008 33.935 -99.200 -91.000 TYR 142 0.840 -14.279 15.796 35.833 -99.200 -91.000 TYR 150 0.840 -13.741 30.213 34.479 -99.200 -91.000 HIS 158 0.900 -23.680 30.104 42.967 -99.200 -91.000 PHE 179 1.000 -22.777 32.435 38.446 -99.200 -91.000 HIS 186 0.900 -11.156 39.576 41.064 -99.200 -91.000 HIS 187 0.900 -7.121 43.533 44.497 -99.200 -91.000 TRP 201 1.040 -28.029 23.397 49.654 -99.200 -91.000 TRP6 201 1.020 -30.333 23.345 50.196 -99.200 -91.000 PHE 208 1.000 -23.423 28.707 63.855 -99.200 -91.000 TYR 212 0.840 -21.793 34.271 53.306 -99.200 -91.000 HIS 214 0.900 -12.645 31.363 46.513 -99.200 -91.000 TRP 219 1.040 -21.315 23.320 54.941 -99.200 -91.000 TRP6 219 1.020 -20.468 22.386 56.955 -99.200 -91.000 PHE 221 1.000 -18.659 19.813 44.894 -99.200 -91.000 TRP 226 1.040 -26.936 13.736 52.085 -99.200 -91.000 TRP6 226 1.020 -29.255 14.074 51.755 -99.200 -91.000 PHE 229 1.000 -22.676 10.538 44.443 -99.200 -91.000 TYR 236 0.840 -27.976 19.383 57.263 -99.200 -91.000 PHE 245 1.000 -30.160 28.530 62.899 -99.200 -91.000 HIS 252 0.900 -26.671 15.755 62.622 -99.200 -91.000 TYR 265 0.840 -20.833 9.881 54.971 -99.200 -91.000 TRP 272 1.040 -20.881 18.685 54.532 -99.200 -91.000 TRP6 272 1.020 -21.891 16.569 54.357 -99.200 -91.000 HIS 273 0.900 -11.830 19.346 59.251 -99.200 -91.000 PHE 282 1.000 -15.456 24.571 45.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqiA1 GLU 464 HA -0.02 -0.03 0.32 -0.75 4.29 3.81 3gqiA1 LEU 465 H -0.01 0.22 0.07 -0.55 8.37 8.10 3gqiA1 LEU 465 HA -0.01 0.18 0.83 -0.75 4.35 4.60 3gqiA1 LEU 465 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.60 3gqiA1 LEU 465 HB3 -0.00 0.04 0.02 -0.04 1.64 1.65 3gqiA1 LEU 465 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 3gqiA1 LEU 465 HD13 -0.01 0.00 0.06 -0.04 0.93 0.95 3gqiA1 LEU 465 HD23 -0.01 0.06 -0.34 -0.04 0.89 0.55 3gqiA1 PRO 466 HA 0.01 -0.06 0.37 -0.51 4.44 4.25 3gqiA1 PRO 466 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 3gqiA1 PRO 466 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 3gqiA1 PRO 466 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 3gqiA1 PRO 466 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3gqiA1 PRO 466 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 3gqiA1 PRO 466 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 3gqiA1 GLU 467 H 0.01 0.02 0.15 -0.55 8.60 8.24 3gqiA1 GLU 467 HA 0.03 0.05 0.47 -0.75 4.29 4.09 3gqiA1 GLU 467 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 3gqiA1 GLU 467 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 3gqiA1 GLU 467 HG2 0.03 -0.07 -0.10 -0.04 2.34 2.17 3gqiA1 GLU 467 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 3gqiA1 ASP 468 H 0.07 0.13 0.09 -0.55 8.40 8.14 3gqiA1 ASP 468 HA 0.06 0.27 0.87 -0.75 4.63 5.08 3gqiA1 ASP 468 HB2 0.14 0.17 -0.10 -0.04 2.71 2.87 3gqiA1 ASP 468 HB3 0.23 -0.18 0.23 -0.04 2.70 2.95 3gqiA1 PRO 469 HA -0.00 0.11 0.38 -0.51 4.44 4.42 3gqiA1 PRO 469 HB2 -0.03 0.07 0.02 -0.04 2.28 2.30 3gqiA1 PRO 469 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3gqiA1 PRO 469 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 3gqiA1 PRO 469 HG3 -0.01 0.05 0.04 -0.04 2.03 2.08 3gqiA1 PRO 469 HD2 0.02 0.14 0.19 -0.04 3.68 4.00 3gqiA1 PRO 469 HD3 0.01 0.14 0.03 -0.04 3.65 3.79 3gqiA1 ARG 470 H -0.04 -0.05 -0.58 -0.55 8.46 7.24 3gqiA1 ARG 470 HA -0.28 0.13 0.52 -0.75 4.34 3.96 3gqiA1 ARG 470 HB2 -0.27 -0.04 0.00 -0.04 1.90 1.55 3gqiA1 ARG 470 HB3 -0.67 0.05 0.02 -0.04 1.80 1.16 3gqiA1 ARG 470 HG2 -0.15 0.03 -0.02 -0.04 1.67 1.49 3gqiA1 ARG 470 HG3 -0.07 -0.09 -0.01 -0.04 1.67 1.45 3gqiA1 ARG 470 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 3gqiA1 ARG 470 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3gqiA1 TRP 471 H 0.10 0.10 0.01 -0.55 7.97 7.63 3gqiA1 TRP 471 HA 0.01 0.32 0.99 -0.75 4.62 5.19 3gqiA1 TRP 471 HB2 0.01 -0.06 0.01 -0.04 3.23 3.15 3gqiA1 TRP 471 HB3 0.01 -0.11 -0.06 -0.04 3.23 3.03 3gqiA1 TRP 471 HD1 -0.00 -0.06 -0.07 -0.04 7.22 7.05 3gqiA1 TRP 471 HE1 -0.01 0.00 -0.07 -0.04 10.20 10.09 3gqiA1 TRP 471 HE3 0.01 0.01 -0.37 -0.04 7.59 7.19 3gqiA1 TRP 471 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.38 3gqiA1 TRP 471 HZ3 0.00 0.20 -0.11 -0.04 7.13 7.18 3gqiA1 TRP 471 HH2 -0.00 -0.04 -0.01 -0.04 7.19 7.10 3gqiA1 GLU 472 H 0.15 0.48 0.27 -0.55 8.60 8.95 3gqiA1 GLU 472 HA 0.11 0.19 0.52 -0.75 4.29 4.36 3gqiA1 GLU 472 HB2 0.07 -0.30 0.14 -0.04 2.09 1.96 3gqiA1 GLU 472 HB3 0.05 0.04 -0.03 -0.04 1.99 2.01 3gqiA1 GLU 472 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 3gqiA1 GLU 472 HG3 0.04 0.08 -0.28 -0.04 2.34 2.13 3gqiA1 LEU 473 H 0.08 0.52 0.43 -0.55 8.37 8.86 3gqiA1 LEU 473 HA 0.04 0.22 0.89 -0.75 4.35 4.74 3gqiA1 LEU 473 HB2 0.08 0.13 -0.03 -0.04 1.64 1.78 3gqiA1 LEU 473 HB3 0.08 -0.11 -0.03 -0.04 1.64 1.54 3gqiA1 LEU 473 HG 0.04 0.04 -0.17 -0.04 1.64 1.51 3gqiA1 LEU 473 HD13 0.03 0.03 0.01 -0.04 0.93 0.96 3gqiA1 LEU 473 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 3gqiA1 PRO 474 HA 0.03 -0.04 0.44 -0.51 4.44 4.36 3gqiA1 PRO 474 HB2 0.02 0.01 0.14 -0.04 2.28 2.42 3gqiA1 PRO 474 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 3gqiA1 PRO 474 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 3gqiA1 PRO 474 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 3gqiA1 PRO 474 HD2 0.02 0.20 0.20 -0.04 3.68 4.06 3gqiA1 PRO 474 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 3gqiA1 ARG 475 H 0.04 0.12 0.23 -0.55 8.46 8.30 3gqiA1 ARG 475 HA 0.10 0.12 0.32 -0.75 4.34 4.13 3gqiA1 ARG 475 HB2 0.03 0.03 0.17 -0.04 1.90 2.08 3gqiA1 ARG 475 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 3gqiA1 ARG 475 HG2 0.10 -0.02 -0.00 -0.04 1.67 1.71 3gqiA1 ARG 475 HG3 0.15 0.01 0.08 -0.04 1.67 1.87 3gqiA1 ARG 475 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3gqiA1 ARG 475 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3gqiA1 ASP 476 H 0.03 -0.01 -0.54 -0.55 8.40 7.34 3gqiA1 ASP 476 HA 0.03 0.18 0.63 -0.75 4.63 4.72 3gqiA1 ASP 476 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 3gqiA1 ASP 476 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 3gqiA1 ARG 477 H 0.03 0.67 -0.20 -0.55 8.46 8.41 3gqiA1 ARG 477 HA 0.01 0.10 0.74 -0.75 4.34 4.44 3gqiA1 ARG 477 HB2 0.03 0.14 0.13 -0.04 1.90 2.16 3gqiA1 ARG 477 HB3 0.02 0.10 0.25 -0.04 1.80 2.13 3gqiA1 ARG 477 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 3gqiA1 ARG 477 HG3 0.02 -0.13 -0.05 -0.04 1.67 1.47 3gqiA1 ARG 477 HD2 0.01 0.38 0.02 -0.04 3.22 3.60 3gqiA1 ARG 477 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 3gqiA1 LEU 478 H 0.02 0.28 -0.71 -0.55 8.37 7.41 3gqiA1 LEU 478 HA -0.01 0.28 0.80 -0.75 4.35 4.67 3gqiA1 LEU 478 HB2 0.03 0.05 -0.39 -0.04 1.64 1.28 3gqiA1 LEU 478 HB3 0.03 0.10 -0.03 -0.04 1.64 1.69 3gqiA1 LEU 478 HG -0.09 -0.07 -0.35 -0.04 1.64 1.08 3gqiA1 LEU 478 HD13 -0.03 0.03 -0.27 -0.04 0.93 0.61 3gqiA1 LEU 478 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 3gqiA1 VAL 479 H -0.03 0.62 0.22 -0.55 8.24 8.50 3gqiA1 VAL 479 HA -0.02 0.19 1.03 -0.75 4.13 4.58 3gqiA1 VAL 479 HB -0.03 -0.10 0.19 -0.04 2.12 2.14 3gqiA1 VAL 479 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.89 3gqiA1 VAL 479 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 3gqiA1 LEU 480 H -0.05 0.18 0.10 -0.55 8.37 8.05 3gqiA1 LEU 480 HA -0.09 0.09 0.39 -0.75 4.35 3.99 3gqiA1 LEU 480 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.57 3gqiA1 LEU 480 HB3 -0.08 0.06 0.04 -0.04 1.64 1.62 3gqiA1 LEU 480 HG -0.08 0.03 0.04 -0.04 1.64 1.58 3gqiA1 LEU 480 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 3gqiA1 LEU 480 HD23 -0.26 -0.01 -0.15 -0.04 0.89 0.43 3gqiA1 GLY 481 H -0.07 0.53 0.18 -0.55 8.43 8.52 3gqiA1 GLY 481 HA2 -0.04 0.15 0.82 -0.51 4.01 4.42 3gqiA1 GLY 481 HA3 -0.06 -0.07 0.28 -0.51 4.01 3.65 3gqiA1 LYS 482 H -0.04 0.06 0.14 -0.55 8.42 8.03 3gqiA1 LYS 482 HA -0.02 0.11 0.49 -0.75 4.32 4.15 3gqiA1 LYS 482 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 3gqiA1 LYS 482 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 3gqiA1 LYS 482 HG2 -0.03 -0.10 0.10 -0.04 1.46 1.38 3gqiA1 LYS 482 HG3 -0.02 0.14 -0.14 -0.04 1.46 1.41 3gqiA1 LYS 482 HD2 -0.00 0.05 0.02 -0.04 1.69 1.72 3gqiA1 LYS 482 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 3gqiA1 LYS 482 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3gqiA1 LYS 482 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 3gqiA1 PRO 483 HA -0.01 0.13 0.58 -0.51 4.44 4.63 3gqiA1 PRO 483 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.25 3gqiA1 PRO 483 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 3gqiA1 PRO 483 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 3gqiA1 PRO 483 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3gqiA1 PRO 483 HD2 -0.00 0.10 0.21 -0.04 3.68 3.94 3gqiA1 PRO 483 HD3 -0.01 0.13 0.26 -0.04 3.65 3.98 3gqiA1 LEU 484 H 0.01 0.30 0.45 -0.55 8.37 8.58 3gqiA1 LEU 484 HA 0.03 0.19 0.89 -0.75 4.35 4.70 3gqiA1 LEU 484 HB2 0.04 0.03 -0.04 -0.04 1.64 1.62 3gqiA1 LEU 484 HB3 0.07 -0.04 0.05 -0.04 1.64 1.68 3gqiA1 LEU 484 HG 0.01 -0.03 -0.25 -0.04 1.64 1.33 3gqiA1 LEU 484 HD13 0.08 -0.02 -0.23 -0.04 0.93 0.72 3gqiA1 LEU 484 HD23 0.07 0.04 -0.03 -0.04 0.89 0.94 3gqiA1 GLY 485 H 0.01 0.12 0.33 -0.55 8.43 8.34 3gqiA1 GLY 485 HA2 0.00 0.04 0.43 -0.51 4.01 3.97 3gqiA1 GLY 485 HA3 0.00 0.11 0.47 -0.51 4.01 4.09 3gqiA1 GLU 486 H -0.01 0.19 0.19 -0.55 8.60 8.42 3gqiA1 GLU 486 HA -0.01 0.23 1.04 -0.75 4.29 4.80 3gqiA1 GLU 486 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 3gqiA1 GLU 486 HB3 -0.02 0.00 0.28 -0.04 1.99 2.21 3gqiA1 GLU 486 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.27 3gqiA1 GLU 486 HG3 -0.01 -0.08 -0.22 -0.04 2.34 1.99 3gqiA1 GLY 487 H -0.04 0.37 0.24 -0.55 8.43 8.45 3gqiA1 GLY 487 HA2 -0.06 0.12 0.45 -0.51 4.01 4.01 3gqiA1 GLY 487 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 3gqiA1 ALA 488 H -0.13 0.14 0.10 -0.55 8.40 7.96 3gqiA1 ALA 488 HA -0.44 0.09 0.42 -0.75 4.34 3.66 3gqiA1 ALA 488 HB3 -0.50 0.00 0.11 -0.04 1.41 0.97 3gqiA1 PHE 489 H -0.04 0.11 -0.14 -0.55 8.34 7.72 3gqiA1 PHE 489 HA 0.01 0.17 0.76 -0.75 4.62 4.81 3gqiA1 PHE 489 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 3gqiA1 PHE 489 HB3 0.00 -0.03 0.05 -0.04 3.06 3.04 3gqiA1 PHE 489 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 3gqiA1 PHE 489 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 3gqiA1 PHE 489 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 3gqiA1 GLY 490 H 0.03 0.31 -0.07 -0.55 8.43 8.15 3gqiA1 GLY 490 HA2 0.06 0.09 0.45 -0.51 4.01 4.10 3gqiA1 GLY 490 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 3gqiA1 GLN 491 H 0.04 0.74 0.32 -0.55 8.47 9.02 3gqiA1 GLN 491 HA 0.01 0.15 0.73 -0.75 4.36 4.49 3gqiA1 GLN 491 HB2 0.01 0.04 0.09 -0.04 2.15 2.24 3gqiA1 GLN 491 HB3 0.01 -0.03 -0.15 -0.04 2.02 1.82 3gqiA1 GLN 491 HG2 0.04 0.04 -0.23 -0.04 2.40 2.20 3gqiA1 GLN 491 HG3 0.02 0.04 -0.22 -0.04 2.39 2.18 3gqiA1 GLN 491 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 3gqiA1 GLN 491 HE22 0.01 0.03 -0.08 -0.04 7.69 7.60 3gqiA1 VAL 492 H 0.01 0.51 0.35 -0.55 8.24 8.55 3gqiA1 VAL 492 HA 0.00 0.38 1.11 -0.75 4.13 4.87 3gqiA1 VAL 492 HB 0.02 -0.06 0.09 -0.04 2.12 2.12 3gqiA1 VAL 492 HG13 0.03 0.01 -0.23 -0.04 0.97 0.73 3gqiA1 VAL 492 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.74 3gqiA1 VAL 493 H -0.03 0.65 0.33 -0.55 8.24 8.64 3gqiA1 VAL 493 HA -0.02 0.11 1.05 -0.75 4.13 4.52 3gqiA1 VAL 493 HB -0.05 0.19 -0.13 -0.04 2.12 2.09 3gqiA1 VAL 493 HG13 -0.02 -0.04 -0.27 -0.04 0.97 0.60 3gqiA1 VAL 493 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.77 3gqiA1 LEU 494 H -0.05 0.50 0.15 -0.55 8.37 8.42 3gqiA1 LEU 494 HA -0.14 0.15 0.60 -0.75 4.35 4.20 3gqiA1 LEU 494 HB2 -0.14 0.01 0.10 -0.04 1.64 1.57 3gqiA1 LEU 494 HB3 -0.11 -0.07 0.10 -0.04 1.64 1.51 3gqiA1 LEU 494 HG -0.23 0.02 -0.01 -0.04 1.64 1.38 3gqiA1 LEU 494 HD13 -0.82 0.07 0.08 -0.04 0.93 0.22 3gqiA1 LEU 494 HD23 -0.21 -0.02 -0.00 -0.04 0.89 0.62 3gqiA1 ALA 495 H -0.16 0.46 0.36 -0.55 8.40 8.51 3gqiA1 ALA 495 HA -0.09 0.20 0.44 -0.75 4.34 4.14 3gqiA1 ALA 495 HB3 -0.09 -0.01 -0.34 -0.04 1.41 0.93 3gqiA1 GLU 496 H -0.05 0.44 0.18 -0.55 8.60 8.62 3gqiA1 GLU 496 HA -0.05 0.20 0.90 -0.75 4.29 4.59 3gqiA1 GLU 496 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.06 3gqiA1 GLU 496 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.84 3gqiA1 GLU 496 HG2 -0.06 -0.01 -0.22 -0.04 2.34 2.01 3gqiA1 GLU 496 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.23 3gqiA1 ALA 497 H -0.01 0.57 0.20 -0.55 8.40 8.62 3gqiA1 ALA 497 HA 0.00 0.35 0.99 -0.75 4.34 4.92 3gqiA1 ALA 497 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 3gqiA1 ILE 498 H 0.01 0.41 0.05 -0.55 8.25 8.16 3gqiA1 ILE 498 HA 0.00 0.04 0.49 -0.75 4.18 3.95 3gqiA1 ILE 498 HB 0.01 0.01 0.08 -0.04 1.89 1.94 3gqiA1 ILE 498 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.38 3gqiA1 ILE 498 HG13 -0.00 -0.06 -0.22 -0.04 1.21 0.89 3gqiA1 ILE 498 HG23 0.00 0.05 -0.10 -0.04 0.93 0.83 3gqiA1 ILE 498 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 3gqiA1 GLY 499 H 0.00 0.26 -0.05 -0.55 8.43 8.10 3gqiA1 GLY 499 HA2 0.00 0.32 0.42 -0.51 4.01 4.25 3gqiA1 GLY 499 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 3gqiA1 LEU 500 H 0.01 0.13 -0.14 -0.55 8.37 7.82 3gqiA1 LEU 500 HA 0.02 0.12 0.28 -0.75 4.35 4.01 3gqiA1 LEU 500 HB2 0.02 -0.10 0.06 -0.04 1.64 1.58 3gqiA1 LEU 500 HB3 0.03 0.03 -0.09 -0.04 1.64 1.57 3gqiA1 LEU 500 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 3gqiA1 LEU 500 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 3gqiA1 LEU 500 HD23 0.05 0.03 -0.12 -0.04 0.89 0.80 3gqiA1 ASP 501 H 0.00 0.05 -0.12 -0.55 8.40 7.78 3gqiA1 ASP 501 HA -0.02 0.16 0.65 -0.75 4.63 4.67 3gqiA1 ASP 501 HB2 -0.00 0.07 0.04 -0.04 2.71 2.78 3gqiA1 ASP 501 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73 3gqiA1 LYS 502 H -0.03 0.20 0.13 -0.55 8.42 8.17 3gqiA1 LYS 502 HA -0.01 0.20 0.29 -0.75 4.32 4.04 3gqiA1 LYS 502 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 3gqiA1 LYS 502 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 3gqiA1 LYS 502 HG2 -0.04 0.03 0.13 -0.04 1.46 1.54 3gqiA1 LYS 502 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 3gqiA1 LYS 502 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 3gqiA1 LYS 502 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.63 3gqiA1 LYS 502 HE2 -0.03 0.11 0.06 -0.04 2.99 3.08 3gqiA1 LYS 502 HE3 -0.03 -0.04 0.05 -0.04 2.99 2.92 3gqiA1 ASP 503 H -0.02 0.03 -0.37 -0.55 8.40 7.49 3gqiA1 ASP 503 HA -0.01 0.15 0.60 -0.75 4.63 4.62 3gqiA1 ASP 503 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 3gqiA1 ASP 503 HB3 -0.01 0.01 0.10 -0.04 2.70 2.75 3gqiA1 LYS 504 H -0.01 0.48 -0.57 -0.55 8.42 7.77 3gqiA1 LYS 504 HA -0.00 0.14 0.75 -0.75 4.32 4.46 3gqiA1 LYS 504 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 3gqiA1 LYS 504 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.81 3gqiA1 LYS 504 HG2 -0.00 -0.10 -0.44 -0.04 1.46 0.87 3gqiA1 LYS 504 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.35 3gqiA1 LYS 504 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 3gqiA1 LYS 504 HD3 -0.00 0.11 0.19 -0.04 1.68 1.94 3gqiA1 LYS 504 HE2 -0.01 0.11 -0.10 -0.04 2.99 2.95 3gqiA1 LYS 504 HE3 -0.00 -0.07 -0.06 -0.04 2.99 2.82 3gqiA1 PRO 505 HA -0.00 0.18 0.45 -0.51 4.44 4.56 3gqiA1 PRO 505 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.17 3gqiA1 PRO 505 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 3gqiA1 PRO 505 HG2 -0.00 -0.00 0.02 -0.04 2.03 2.00 3gqiA1 PRO 505 HG3 -0.01 0.25 0.03 -0.04 2.03 2.26 3gqiA1 PRO 505 HD2 -0.00 0.04 0.01 -0.04 3.68 3.69 3gqiA1 PRO 505 HD3 -0.01 0.11 -0.72 -0.04 3.65 2.99 3gqiA1 ASN 506 H -0.00 0.05 -0.33 -0.55 8.53 7.70 3gqiA1 ASN 506 HA 0.00 0.30 1.01 -0.75 4.76 5.31 3gqiA1 ASN 506 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.82 3gqiA1 ASN 506 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 3gqiA1 ASN 506 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 3gqiA1 ASN 506 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 3gqiA1 ARG 507 H 0.00 0.25 -0.14 -0.55 8.46 8.02 3gqiA1 ARG 507 HA 0.00 0.08 0.67 -0.75 4.34 4.34 3gqiA1 ARG 507 HB2 0.00 0.06 0.18 -0.04 1.90 2.10 3gqiA1 ARG 507 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 3gqiA1 ARG 507 HG2 0.00 -0.09 0.00 -0.04 1.67 1.54 3gqiA1 ARG 507 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 3gqiA1 ARG 507 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 3gqiA1 ARG 507 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 3gqiA1 VAL 508 H 0.00 0.14 0.20 -0.55 8.24 8.03 3gqiA1 VAL 508 HA -0.00 0.23 0.56 -0.75 4.13 4.17 3gqiA1 VAL 508 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 3gqiA1 VAL 508 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3gqiA1 VAL 508 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 3gqiA1 THR 509 H 0.00 0.60 0.29 -0.55 8.28 8.63 3gqiA1 THR 509 HA 0.01 0.14 1.00 -0.75 4.39 4.79 3gqiA1 THR 509 HB 0.02 0.01 0.12 -0.04 4.32 4.42 3gqiA1 THR 509 HG23 0.03 0.04 -0.12 -0.04 1.22 1.14 3gqiA1 LYS 510 H 0.01 0.12 0.16 -0.55 8.42 8.16 3gqiA1 LYS 510 HA -0.08 0.17 0.63 -0.75 4.32 4.29 3gqiA1 LYS 510 HB2 0.06 -0.05 0.18 -0.04 1.87 2.02 3gqiA1 LYS 510 HB3 -0.21 0.02 0.04 -0.04 1.79 1.60 3gqiA1 LYS 510 HG2 -0.09 0.04 0.04 -0.04 1.46 1.41 3gqiA1 LYS 510 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3gqiA1 LYS 510 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 3gqiA1 LYS 510 HD3 -0.14 0.01 0.01 -0.04 1.68 1.52 3gqiA1 LYS 510 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 3gqiA1 LYS 510 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3gqiA1 VAL 511 H -0.10 0.62 0.40 -0.55 8.24 8.61 3gqiA1 VAL 511 HA 0.08 0.03 0.76 -0.75 4.13 4.25 3gqiA1 VAL 511 HB 0.03 0.10 0.02 -0.04 2.12 2.23 3gqiA1 VAL 511 HG13 0.03 0.01 -0.40 -0.04 0.97 0.57 3gqiA1 VAL 511 HG23 -0.02 0.00 -0.36 -0.04 0.95 0.53 3gqiA1 ALA 512 H 0.06 0.85 0.22 -0.55 8.40 8.98 3gqiA1 ALA 512 HA -0.01 0.20 0.84 -0.75 4.34 4.61 3gqiA1 ALA 512 HB3 0.11 -0.02 -0.15 -0.04 1.41 1.32 3gqiA1 VAL 513 H -0.03 0.60 0.21 -0.55 8.24 8.47 3gqiA1 VAL 513 HA -0.01 0.24 1.09 -0.75 4.13 4.70 3gqiA1 VAL 513 HB -0.15 0.02 0.02 -0.04 2.12 1.97 3gqiA1 VAL 513 HG13 -0.23 -0.00 -0.27 -0.04 0.97 0.43 3gqiA1 VAL 513 HG23 -0.09 -0.01 -0.35 -0.04 0.95 0.45 3gqiA1 LYS 514 H 0.02 0.83 0.38 -0.55 8.42 9.10 3gqiA1 LYS 514 HA 0.02 0.25 1.10 -0.75 4.32 4.93 3gqiA1 LYS 514 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.80 3gqiA1 LYS 514 HB3 0.04 -0.03 0.12 -0.04 1.79 1.88 3gqiA1 LYS 514 HG2 0.04 0.01 -0.11 -0.04 1.46 1.35 3gqiA1 LYS 514 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 3gqiA1 LYS 514 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 3gqiA1 LYS 514 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 3gqiA1 LYS 514 HE2 0.03 0.02 -0.09 -0.04 2.99 2.90 3gqiA1 LYS 514 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.83 3gqiA1 MET 515 H 0.05 0.61 0.42 -0.55 8.47 9.00 3gqiA1 MET 515 HA 0.12 0.17 0.71 -0.75 4.52 4.76 3gqiA1 MET 515 HB2 0.23 -0.00 0.12 -0.04 2.15 2.46 3gqiA1 MET 515 HB3 0.25 0.05 -0.21 -0.04 2.03 2.08 3gqiA1 MET 515 HG2 0.03 0.05 -0.07 -0.04 2.63 2.61 3gqiA1 MET 515 HG3 0.08 0.04 -0.27 -0.04 2.56 2.36 3gqiA1 MET 515 HE3 -0.23 0.01 -0.15 -0.04 2.10 1.69 3gqiA1 LEU 516 H 0.08 0.20 0.18 -0.55 8.37 8.28 3gqiA1 LEU 516 HA 0.06 0.02 0.54 -0.75 4.35 4.22 3gqiA1 LEU 516 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 3gqiA1 LEU 516 HB3 0.05 -0.04 0.06 -0.04 1.64 1.66 3gqiA1 LEU 516 HG 0.03 0.02 0.06 -0.04 1.64 1.71 3gqiA1 LEU 516 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 3gqiA1 LEU 516 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 3gqiA1 LYS 517 H 0.09 0.02 -0.03 -0.55 8.42 7.94 3gqiA1 LYS 517 HA 0.05 0.22 0.52 -0.75 4.32 4.36 3gqiA1 LYS 517 HB2 0.11 -0.03 0.00 -0.04 1.87 1.91 3gqiA1 LYS 517 HB3 0.06 -0.12 0.16 -0.04 1.79 1.85 3gqiA1 LYS 517 HG2 0.03 0.11 -0.10 -0.04 1.46 1.45 3gqiA1 LYS 517 HG3 0.05 -0.19 -0.11 -0.04 1.46 1.17 3gqiA1 LYS 517 HD2 -0.01 0.13 0.03 -0.04 1.69 1.80 3gqiA1 LYS 517 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 3gqiA1 LYS 517 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3gqiA1 LYS 517 HE3 -0.02 0.01 0.05 -0.04 2.99 2.98 3gqiA1 SER 518 H 0.05 0.14 0.13 -0.55 8.46 8.24 3gqiA1 SER 518 HA 0.04 0.16 0.44 -0.75 4.49 4.37 3gqiA1 SER 518 HB2 0.04 0.02 0.00 -0.04 3.95 3.97 3gqiA1 SER 518 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 3gqiA1 ASP 519 H 0.08 0.02 -0.12 -0.55 8.40 7.84 3gqiA1 ASP 519 HA 0.05 0.25 0.65 -0.75 4.63 4.82 3gqiA1 ASP 519 HB2 0.10 0.03 0.15 -0.04 2.71 2.94 3gqiA1 ASP 519 HB3 0.08 -0.01 0.05 -0.04 2.70 2.78 3gqiA1 ALA 520 H 0.06 0.35 -0.72 -0.55 8.40 7.53 3gqiA1 ALA 520 HA 0.03 -0.02 0.48 -0.75 4.34 4.08 3gqiA1 ALA 520 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 3gqiA1 THR 521 H -0.12 0.02 0.18 -0.55 8.28 7.81 3gqiA1 THR 521 HA -0.06 0.31 0.79 -0.75 4.39 4.67 3gqiA1 THR 521 HB -0.09 -0.07 0.20 -0.04 4.32 4.32 3gqiA1 THR 521 HG23 -0.19 0.06 0.03 -0.04 1.22 1.08 3gqiA1 GLU 522 H -0.05 0.19 0.18 -0.55 8.60 8.38 3gqiA1 GLU 522 HA -0.03 0.15 0.41 -0.75 4.29 4.07 3gqiA1 GLU 522 HB2 -0.03 -0.06 0.17 -0.04 2.09 2.12 3gqiA1 GLU 522 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 3gqiA1 GLU 522 HG2 -0.02 0.06 0.07 -0.04 2.34 2.41 3gqiA1 GLU 522 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 3gqiA1 LYS 523 H -0.06 0.09 -0.02 -0.55 8.42 7.89 3gqiA1 LYS 523 HA -0.04 0.10 0.34 -0.75 4.32 3.97 3gqiA1 LYS 523 HB2 -0.05 0.04 0.13 -0.04 1.87 1.94 3gqiA1 LYS 523 HB3 -0.09 -0.07 0.08 -0.04 1.79 1.68 3gqiA1 LYS 523 HG2 -0.05 0.04 0.00 -0.04 1.46 1.41 3gqiA1 LYS 523 HG3 -0.05 0.02 -0.22 -0.04 1.46 1.17 3gqiA1 LYS 523 HD2 -0.03 -0.04 0.09 -0.04 1.69 1.67 3gqiA1 LYS 523 HD3 -0.03 0.01 0.05 -0.04 1.68 1.66 3gqiA1 LYS 523 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 3gqiA1 LYS 523 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3gqiA1 ASP 524 H -0.08 0.02 -0.30 -0.55 8.40 7.50 3gqiA1 ASP 524 HA -0.03 0.08 0.43 -0.75 4.63 4.36 3gqiA1 ASP 524 HB2 -0.04 0.09 0.12 -0.04 2.71 2.85 3gqiA1 ASP 524 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 3gqiA1 LEU 525 H -0.03 0.47 -0.21 -0.55 8.37 8.05 3gqiA1 LEU 525 HA -0.01 0.01 0.44 -0.75 4.35 4.04 3gqiA1 LEU 525 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 3gqiA1 LEU 525 HB3 -0.02 0.20 0.21 -0.04 1.64 1.99 3gqiA1 LEU 525 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 3gqiA1 LEU 525 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.94 3gqiA1 LEU 525 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 3gqiA1 SER 526 H -0.02 0.41 -0.09 -0.55 8.46 8.21 3gqiA1 SER 526 HA -0.02 0.04 0.47 -0.75 4.49 4.22 3gqiA1 SER 526 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 3gqiA1 SER 526 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 3gqiA1 ASP 527 H -0.02 0.36 -0.23 -0.55 8.40 7.96 3gqiA1 ASP 527 HA -0.02 0.09 0.52 -0.75 4.63 4.47 3gqiA1 ASP 527 HB2 -0.01 0.12 0.19 -0.04 2.71 2.97 3gqiA1 ASP 527 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 3gqiA1 LEU 528 H -0.00 0.46 -0.14 -0.55 8.37 8.14 3gqiA1 LEU 528 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 3gqiA1 LEU 528 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 3gqiA1 LEU 528 HB3 0.00 0.14 0.15 -0.04 1.64 1.89 3gqiA1 LEU 528 HG 0.01 0.00 -0.21 -0.04 1.64 1.40 3gqiA1 LEU 528 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3gqiA1 LEU 528 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 3gqiA1 ILE 529 H -0.01 0.48 -0.14 -0.55 8.25 8.02 3gqiA1 ILE 529 HA -0.02 0.03 0.37 -0.75 4.18 3.80 3gqiA1 ILE 529 HB -0.02 0.10 0.17 -0.04 1.89 2.10 3gqiA1 ILE 529 HG12 -0.02 0.44 0.14 -0.04 1.49 2.01 3gqiA1 ILE 529 HG13 -0.02 -0.06 -0.01 -0.04 1.21 1.08 3gqiA1 ILE 529 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 3gqiA1 ILE 529 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 3gqiA1 SER 530 H -0.02 0.57 -0.13 -0.55 8.46 8.34 3gqiA1 SER 530 HA -0.03 -0.03 0.39 -0.75 4.49 4.07 3gqiA1 SER 530 HB2 -0.02 -0.03 0.14 -0.04 3.95 3.99 3gqiA1 SER 530 HB3 -0.02 0.14 0.25 -0.04 3.93 4.26 3gqiA1 GLU 531 H -0.02 0.65 -0.15 -0.55 8.60 8.53 3gqiA1 GLU 531 HA 0.01 0.12 0.20 -0.75 4.29 3.87 3gqiA1 GLU 531 HB2 0.00 0.15 0.08 -0.04 2.09 2.28 3gqiA1 GLU 531 HB3 -0.00 0.13 0.05 -0.04 1.99 2.13 3gqiA1 GLU 531 HG2 0.05 0.01 -0.22 -0.04 2.34 2.14 3gqiA1 GLU 531 HG3 0.08 -0.16 -0.49 -0.04 2.34 1.73 3gqiA1 MET 532 H -0.04 0.52 -0.38 -0.55 8.47 8.02 3gqiA1 MET 532 HA -0.12 -0.03 0.40 -0.75 4.52 4.01 3gqiA1 MET 532 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.08 3gqiA1 MET 532 HB3 -0.06 0.21 0.15 -0.04 2.03 2.29 3gqiA1 MET 532 HG2 -0.17 -0.01 -0.28 -0.04 2.63 2.13 3gqiA1 MET 532 HG3 -0.17 -0.04 -0.02 -0.04 2.56 2.29 3gqiA1 MET 532 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.96 3gqiA1 GLU 533 H -0.07 0.53 -0.11 -0.55 8.60 8.41 3gqiA1 GLU 533 HA -0.11 0.01 0.47 -0.75 4.29 3.90 3gqiA1 GLU 533 HB2 -0.05 0.13 0.17 -0.04 2.09 2.29 3gqiA1 GLU 533 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 3gqiA1 GLU 533 HG2 -0.04 0.24 -0.02 -0.04 2.34 2.47 3gqiA1 GLU 533 HG3 -0.03 -0.06 -0.04 -0.04 2.34 2.17 3gqiA1 MET 534 H -0.08 0.71 -0.10 -0.55 8.47 8.45 3gqiA1 MET 534 HA -0.08 -0.00 0.32 -0.75 4.52 4.01 3gqiA1 MET 534 HB2 -0.03 0.11 0.01 -0.04 2.15 2.20 3gqiA1 MET 534 HB3 -0.07 0.08 0.06 -0.04 2.03 2.06 3gqiA1 MET 534 HG2 0.05 0.01 -0.12 -0.04 2.63 2.54 3gqiA1 MET 534 HG3 -0.09 -0.04 -0.17 -0.04 2.56 2.22 3gqiA1 MET 534 HE3 -0.01 0.01 -0.24 -0.04 2.10 1.82 3gqiA1 MET 535 H -0.19 0.45 -0.24 -0.55 8.47 7.93 3gqiA1 MET 535 HA -0.40 0.04 0.37 -0.75 4.52 3.77 3gqiA1 MET 535 HB2 -0.27 0.13 0.06 -0.04 2.15 2.02 3gqiA1 MET 535 HB3 -0.28 -0.06 0.04 -0.04 2.03 1.70 3gqiA1 MET 535 HG2 -0.47 -0.03 -0.01 -0.04 2.63 2.08 3gqiA1 MET 535 HG3 -0.17 0.27 0.08 -0.04 2.56 2.70 3gqiA1 MET 535 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 3gqiA1 LYS 536 H -0.23 0.34 -0.48 -0.55 8.42 7.49 3gqiA1 LYS 536 HA -0.25 0.05 0.57 -0.75 4.32 3.94 3gqiA1 LYS 536 HB2 -0.13 0.12 0.12 -0.04 1.87 1.94 3gqiA1 LYS 536 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 3gqiA1 LYS 536 HG2 -1.05 -0.06 -0.05 -0.04 1.46 0.26 3gqiA1 LYS 536 HG3 -0.43 0.46 0.12 -0.04 1.46 1.57 3gqiA1 LYS 536 HD2 -0.28 -0.06 -0.05 -0.04 1.69 1.27 3gqiA1 LYS 536 HD3 -0.79 -0.06 -0.09 -0.04 1.68 0.70 3gqiA1 LYS 536 HE2 -0.16 0.04 -0.17 -0.04 2.99 2.66 3gqiA1 LYS 536 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 3gqiA1 MET 537 H -0.10 0.40 -0.08 -0.55 8.47 8.14 3gqiA1 MET 537 HA -0.00 0.03 0.49 -0.75 4.52 4.28 3gqiA1 MET 537 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 3gqiA1 MET 537 HB3 -0.05 0.08 0.12 -0.04 2.03 2.13 3gqiA1 MET 537 HG2 -0.02 -0.01 0.08 -0.04 2.63 2.63 3gqiA1 MET 537 HG3 -0.07 -0.09 0.00 -0.04 2.56 2.36 3gqiA1 MET 537 HE3 0.00 -0.03 -0.06 -0.04 2.10 1.97 3gqiA1 ILE 538 H -0.10 0.34 -0.19 -0.55 8.25 7.75 3gqiA1 ILE 538 HA -0.04 0.07 0.49 -0.75 4.18 3.95 3gqiA1 ILE 538 HB -0.21 0.02 0.05 -0.04 1.89 1.71 3gqiA1 ILE 538 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.29 3gqiA1 ILE 538 HG13 -0.11 0.07 -0.04 -0.04 1.21 1.09 3gqiA1 ILE 538 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3gqiA1 ILE 538 HD13 -0.34 -0.05 -0.20 -0.04 0.88 0.25 3gqiA1 GLY 539 H -0.00 0.19 -0.27 -0.55 8.43 7.80 3gqiA1 GLY 539 HA2 0.10 -0.01 0.29 -0.51 4.01 3.88 3gqiA1 GLY 539 HA3 0.17 0.13 0.48 -0.51 4.01 4.29 3gqiA1 LYS 540 H 0.08 0.07 0.12 -0.55 8.42 8.13 3gqiA1 LYS 540 HA 0.01 0.12 0.49 -0.75 4.32 4.18 3gqiA1 HIS 541 H -0.03 0.32 0.16 -0.55 8.41 8.32 3gqiA1 HIS 541 HA -0.32 0.09 0.58 -0.75 4.63 4.23 3gqiA1 HIS 541 HB2 -1.01 0.23 -0.24 -0.04 3.26 2.21 3gqiA1 HIS 541 HB3 -0.22 -0.03 -0.04 -0.04 3.20 2.86 3gqiA1 HIS 541 HD2 -0.92 0.10 0.04 -0.04 6.97 6.14 3gqiA1 HIS 541 HE1 -0.12 0.02 -0.17 -0.04 7.75 7.43 3gqiA1 LYS 542 H -0.81 0.18 0.10 -0.55 8.42 7.34 3gqiA1 LYS 542 HA -0.14 0.06 0.38 -0.75 4.32 3.87 3gqiA1 LYS 542 HB2 -0.29 0.01 0.12 -0.04 1.87 1.67 3gqiA1 LYS 542 HB3 -0.39 -0.02 0.08 -0.04 1.79 1.41 3gqiA1 LYS 542 HG2 -0.10 0.00 -0.02 -0.04 1.46 1.30 3gqiA1 LYS 542 HG3 -0.07 0.04 -0.21 -0.04 1.46 1.18 3gqiA1 LYS 542 HD2 -0.07 0.02 0.11 -0.04 1.69 1.72 3gqiA1 LYS 542 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.58 3gqiA1 LYS 542 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 3gqiA1 LYS 542 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 3gqiA1 ASN 543 H 0.64 0.00 -0.41 -0.55 8.53 8.22 3gqiA1 ASN 543 HA 0.03 0.44 1.03 -0.75 4.76 5.51 3gqiA1 ASN 543 HB2 0.10 -0.10 0.04 -0.04 2.88 2.87 3gqiA1 ASN 543 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 3gqiA1 ASN 543 HD21 -0.02 -0.11 -0.03 -0.04 7.03 6.84 3gqiA1 ASN 543 HD22 -0.01 0.53 0.11 -0.04 7.74 8.33 3gqiA1 ILE 544 H 0.09 0.64 -0.18 -0.55 8.25 8.25 3gqiA1 ILE 544 HA 0.12 0.08 0.95 -0.75 4.18 4.59 3gqiA1 ILE 544 HB 0.10 -0.06 0.05 -0.04 1.89 1.94 3gqiA1 ILE 544 HG12 0.24 0.02 0.01 -0.04 1.49 1.72 3gqiA1 ILE 544 HG13 0.05 -0.14 -0.29 -0.04 1.21 0.79 3gqiA1 ILE 544 HG23 0.12 0.07 -0.16 -0.04 0.93 0.92 3gqiA1 ILE 544 HD13 0.21 0.02 -0.10 -0.04 0.88 0.97 3gqiA1 ILE 545 H 0.14 0.44 -0.03 -0.55 8.25 8.25 3gqiA1 ILE 545 HA 0.04 -0.01 0.36 -0.75 4.18 3.81 3gqiA1 ILE 545 HB 0.08 0.02 -0.15 -0.04 1.89 1.80 3gqiA1 ILE 545 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.37 3gqiA1 ILE 545 HG13 0.04 -0.00 -0.07 -0.04 1.21 1.14 3gqiA1 ILE 545 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.95 3gqiA1 ILE 545 HD13 0.01 0.02 -0.18 -0.04 0.88 0.68 3gqiA1 ASN 546 H 0.03 0.05 0.17 -0.55 8.53 8.23 3gqiA1 ASN 546 HA -0.00 0.22 0.82 -0.75 4.76 5.05 3gqiA1 ASN 546 HB2 0.03 -0.08 0.11 -0.04 2.88 2.90 3gqiA1 ASN 546 HB3 0.05 0.10 0.00 -0.04 2.79 2.90 3gqiA1 ASN 546 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.84 3gqiA1 ASN 546 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3gqiA1 LEU 547 H -0.06 0.20 0.13 -0.55 8.37 8.10 3gqiA1 LEU 547 HA -0.05 0.03 0.66 -0.75 4.35 4.24 3gqiA1 LEU 547 HB2 -0.26 -0.01 0.04 -0.04 1.64 1.37 3gqiA1 LEU 547 HB3 -0.44 0.03 0.07 -0.04 1.64 1.26 3gqiA1 LEU 547 HG -0.43 -0.00 -0.23 -0.04 1.64 0.94 3gqiA1 LEU 547 HD13 -0.17 0.03 0.02 -0.04 0.93 0.76 3gqiA1 LEU 547 HD23 -1.04 -0.00 -0.11 -0.04 0.89 -0.31 3gqiA1 LEU 548 H 0.05 0.61 0.43 -0.55 8.37 8.93 3gqiA1 LEU 548 HA 0.24 0.13 0.76 -0.75 4.35 4.72 3gqiA1 LEU 548 HB2 0.09 0.02 -0.19 -0.04 1.64 1.52 3gqiA1 LEU 548 HB3 0.11 -0.01 -0.08 -0.04 1.64 1.61 3gqiA1 LEU 548 HG 0.07 -0.02 -0.18 -0.04 1.64 1.47 3gqiA1 LEU 548 HD13 0.06 -0.01 -0.30 -0.04 0.93 0.64 3gqiA1 LEU 548 HD23 0.09 0.00 -0.13 -0.04 0.89 0.80 3gqiA1 GLY 549 H 0.12 0.36 0.27 -0.55 8.43 8.63 3gqiA1 GLY 549 HA2 0.56 0.02 0.30 -0.51 4.01 4.38 3gqiA1 GLY 549 HA3 0.25 0.22 0.58 -0.51 4.01 4.54 3gqiA1 ALA 550 H 0.18 0.58 0.10 -0.55 8.40 8.72 3gqiA1 ALA 550 HA 0.11 0.15 0.58 -0.75 4.34 4.43 3gqiA1 ALA 550 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.38 3gqiA1 CYS 551 H 0.11 0.58 0.28 -0.55 8.50 8.92 3gqiA1 CYS 551 HA 0.05 0.07 0.85 -0.75 4.58 4.80 3gqiA1 CYS 551 HB2 0.12 -0.03 0.25 -0.04 2.97 3.26 3gqiA1 CYS 551 HB3 0.01 0.05 0.07 -0.04 2.97 3.06 3gqiA1 THR 552 H 0.02 0.05 0.09 -0.55 8.28 7.89 3gqiA1 THR 552 HA -0.04 0.21 0.89 -0.75 4.39 4.70 3gqiA1 THR 552 HB -0.00 0.03 -0.02 -0.04 4.32 4.28 3gqiA1 THR 552 HG23 0.02 0.00 -0.19 -0.04 1.22 1.02 3gqiA1 GLN 553 H -0.01 -0.04 0.06 -0.55 8.47 7.94 3gqiA1 GLN 553 HA -0.02 0.17 0.87 -0.75 4.36 4.62 3gqiA1 GLN 553 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 3gqiA1 GLN 553 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 3gqiA1 GLN 553 HG2 0.01 -0.13 -0.03 -0.04 2.40 2.21 3gqiA1 GLN 553 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.35 3gqiA1 GLN 553 HE21 0.00 0.03 -0.15 -0.04 6.97 6.81 3gqiA1 GLN 553 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.57 3gqiA1 ASP 554 H -0.02 0.14 0.16 -0.55 8.40 8.13 3gqiA1 ASP 554 HA -0.02 0.03 0.36 -0.75 4.63 4.25 3gqiA1 ASP 554 HB2 -0.01 0.07 0.06 -0.04 2.71 2.78 3gqiA1 ASP 554 HB3 -0.01 -0.00 0.13 -0.04 2.70 2.78 3gqiA1 GLY 555 H -0.05 0.23 -0.10 -0.55 8.43 7.96 3gqiA1 GLY 555 HA2 -0.06 -0.04 0.23 -0.51 4.01 3.63 3gqiA1 GLY 555 HA3 -0.09 0.19 0.59 -0.51 4.01 4.19 3gqiA1 PRO 556 HA -0.14 0.00 0.55 -0.51 4.44 4.34 3gqiA1 PRO 556 HB2 -0.19 0.07 -0.03 -0.04 2.28 2.09 3gqiA1 PRO 556 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 3gqiA1 PRO 556 HG2 -0.77 0.06 0.03 -0.04 2.03 1.30 3gqiA1 PRO 556 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 3gqiA1 PRO 556 HD2 -0.16 0.14 0.18 -0.04 3.68 3.81 3gqiA1 PRO 556 HD3 -0.08 0.08 0.14 -0.04 3.65 3.74 3gqiA1 LEU 557 H -0.11 0.02 0.19 -0.55 8.37 7.92 3gqiA1 LEU 557 HA -0.13 0.38 0.69 -0.75 4.35 4.53 3gqiA1 LEU 557 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 3gqiA1 LEU 557 HB3 -0.03 -0.12 0.20 -0.04 1.64 1.65 3gqiA1 LEU 557 HG 0.02 -0.04 -0.33 -0.04 1.64 1.25 3gqiA1 LEU 557 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 3gqiA1 LEU 557 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3gqiA1 TYR 558 H -0.00 0.54 0.37 -0.55 8.29 8.64 3gqiA1 TYR 558 HA 0.01 0.29 1.00 -0.75 4.56 5.11 3gqiA1 TYR 558 HB2 0.02 -0.11 0.16 -0.04 3.06 3.08 3gqiA1 TYR 558 HB3 0.01 -0.02 -0.12 -0.04 2.98 2.81 3gqiA1 TYR 558 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 3gqiA1 TYR 558 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 3gqiA1 VAL 559 H 0.12 0.62 0.25 -0.55 8.24 8.68 3gqiA1 VAL 559 HA 0.03 0.17 0.88 -0.75 4.13 4.46 3gqiA1 VAL 559 HB 0.03 -0.07 0.19 -0.04 2.12 2.23 3gqiA1 VAL 559 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.80 3gqiA1 VAL 559 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 3gqiA1 ILE 560 H 0.05 0.67 0.22 -0.55 8.25 8.65 3gqiA1 ILE 560 HA 0.03 0.19 0.94 -0.75 4.18 4.58 3gqiA1 ILE 560 HB 0.08 -0.08 -0.05 -0.04 1.89 1.79 3gqiA1 ILE 560 HG12 0.04 0.01 -0.28 -0.04 1.49 1.22 3gqiA1 ILE 560 HG13 0.09 -0.05 -0.38 -0.04 1.21 0.83 3gqiA1 ILE 560 HG23 0.03 0.01 -0.23 -0.04 0.93 0.71 3gqiA1 ILE 560 HD13 0.09 0.00 -0.31 -0.04 0.88 0.62 3gqiA1 VAL 561 H 0.03 0.96 0.41 -0.55 8.24 9.09 3gqiA1 VAL 561 HA 0.04 0.08 1.15 -0.75 4.13 4.65 3gqiA1 VAL 561 HB 0.04 0.02 -0.01 -0.04 2.12 2.12 3gqiA1 VAL 561 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 3gqiA1 VAL 561 HG23 0.05 0.04 -0.22 -0.04 0.95 0.78 3gqiA1 GLU 562 H 0.05 0.49 0.20 -0.55 8.60 8.79 3gqiA1 GLU 562 HA 0.07 0.04 0.45 -0.75 4.29 4.11 3gqiA1 GLU 562 HB2 0.04 0.08 0.14 -0.04 2.09 2.30 3gqiA1 GLU 562 HB3 0.04 -0.07 0.13 -0.04 1.99 2.04 3gqiA1 GLU 562 HG2 0.01 -0.02 -0.44 -0.04 2.34 1.85 3gqiA1 GLU 562 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 3gqiA1 TYR 563 H 0.16 0.21 0.17 -0.55 8.29 8.29 3gqiA1 TYR 563 HA -0.00 0.10 0.60 -0.75 4.56 4.51 3gqiA1 TYR 563 HB2 -0.00 -0.04 -0.30 -0.04 3.06 2.68 3gqiA1 TYR 563 HB3 -0.00 0.09 0.01 -0.04 2.98 3.03 3gqiA1 TYR 563 HD2 -0.00 -0.00 -0.13 -0.04 7.15 6.97 3gqiA1 TYR 563 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.73 3gqiA1 ALA 564 H -0.15 0.23 0.02 -0.55 8.40 7.96 3gqiA1 ALA 564 HA -0.28 0.05 0.72 -0.75 4.34 4.08 3gqiA1 ALA 564 HB3 -0.12 0.05 -0.11 -0.04 1.41 1.18 3gqiA1 SER 565 H -0.54 0.15 0.06 -0.55 8.46 7.58 3gqiA1 SER 565 HA -0.61 0.07 0.26 -0.75 4.49 3.46 3gqiA1 SER 565 HB2 -0.04 0.05 0.12 -0.04 3.95 4.03 3gqiA1 SER 565 HB3 -0.27 -0.01 0.09 -0.04 3.93 3.70 3gqiA1 LYS 566 H -0.17 0.35 -0.41 -0.55 8.42 7.64 3gqiA1 LYS 566 HA -0.01 0.25 1.10 -0.75 4.32 4.90 3gqiA1 LYS 566 HB2 -0.09 0.15 -0.17 -0.04 1.87 1.71 3gqiA1 LYS 566 HB3 0.10 -0.04 0.07 -0.04 1.79 1.89 3gqiA1 LYS 566 HG2 0.01 0.05 -0.20 -0.04 1.46 1.28 3gqiA1 LYS 566 HG3 -0.04 -0.11 -0.44 -0.04 1.46 0.82 3gqiA1 LYS 566 HD2 0.11 -0.01 -0.09 -0.04 1.69 1.66 3gqiA1 LYS 566 HD3 0.16 -0.01 -0.04 -0.04 1.68 1.76 3gqiA1 LYS 566 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 3gqiA1 LYS 566 HE3 0.01 0.12 0.10 -0.04 2.99 3.17 3gqiA1 GLY 567 H -0.09 0.36 0.00 -0.55 8.43 8.15 3gqiA1 GLY 567 HA2 -0.02 0.03 0.35 -0.51 4.01 3.85 3gqiA1 GLY 567 HA3 0.00 0.09 0.48 -0.51 4.01 4.07 3gqiA1 ASN 568 H -0.00 0.09 0.21 -0.55 8.53 8.28 3gqiA1 ASN 568 HA -0.04 0.25 0.71 -0.75 4.76 4.93 3gqiA1 ASN 568 HB2 -0.02 0.08 0.16 -0.04 2.88 3.06 3gqiA1 ASN 568 HB3 -0.02 0.06 0.11 -0.04 2.79 2.90 3gqiA1 ASN 568 HD21 0.00 0.00 0.07 -0.04 7.03 7.07 3gqiA1 ASN 568 HD22 -0.01 0.09 0.11 -0.04 7.74 7.90 3gqiA1 LEU 569 H -0.03 0.86 0.40 -0.55 8.37 9.05 3gqiA1 LEU 569 HA 0.02 0.07 0.33 -0.75 4.35 4.02 3gqiA1 LEU 569 HB2 -0.04 0.10 0.11 -0.04 1.64 1.76 3gqiA1 LEU 569 HB3 0.00 -0.05 0.18 -0.04 1.64 1.74 3gqiA1 LEU 569 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 3gqiA1 LEU 569 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 3gqiA1 LEU 569 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3gqiA1 ARG 570 H 0.03 0.13 -0.36 -0.55 8.46 7.72 3gqiA1 ARG 570 HA 0.06 0.10 0.39 -0.75 4.34 4.13 3gqiA1 ARG 570 HB2 0.07 -0.15 -0.07 -0.04 1.90 1.71 3gqiA1 ARG 570 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 3gqiA1 ARG 570 HG2 0.06 0.06 -0.21 -0.04 1.67 1.54 3gqiA1 ARG 570 HG3 0.10 0.10 0.02 -0.04 1.67 1.84 3gqiA1 ARG 570 HD2 0.09 -0.16 -0.03 -0.04 3.22 3.08 3gqiA1 ARG 570 HD3 0.07 -0.00 -0.05 -0.04 3.22 3.20 3gqiA1 GLU 571 H 0.04 0.08 -0.19 -0.55 8.60 7.98 3gqiA1 GLU 571 HA 0.02 0.06 0.42 -0.75 4.29 4.03 3gqiA1 GLU 571 HB2 0.03 0.15 0.10 -0.04 2.09 2.33 3gqiA1 GLU 571 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 3gqiA1 GLU 571 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3gqiA1 GLU 571 HG3 0.02 -0.13 0.07 -0.04 2.34 2.26 3gqiA1 TYR 572 H 0.14 0.41 -0.18 -0.55 8.29 8.11 3gqiA1 TYR 572 HA -0.05 0.06 0.34 -0.75 4.56 4.16 3gqiA1 TYR 572 HB2 -0.04 0.11 -0.08 -0.04 3.06 3.00 3gqiA1 TYR 572 HB3 -0.04 -0.01 0.07 -0.04 2.98 2.95 3gqiA1 TYR 572 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.99 3gqiA1 TYR 572 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 3gqiA1 LEU 573 H 0.12 0.53 -0.18 -0.55 8.37 8.29 3gqiA1 LEU 573 HA -0.16 0.02 0.35 -0.75 4.35 3.80 3gqiA1 LEU 573 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 3gqiA1 LEU 573 HB3 -0.05 -0.05 -0.12 -0.04 1.64 1.38 3gqiA1 LEU 573 HG 0.16 0.04 0.05 -0.04 1.64 1.85 3gqiA1 LEU 573 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 3gqiA1 LEU 573 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 3gqiA1 GLN 574 H -0.02 0.40 -0.15 -0.55 8.47 8.16 3gqiA1 GLN 574 HA -0.03 0.17 0.48 -0.75 4.36 4.23 3gqiA1 GLN 574 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 3gqiA1 GLN 574 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.97 3gqiA1 GLN 574 HG2 0.01 0.17 0.20 -0.04 2.40 2.74 3gqiA1 GLN 574 HG3 0.02 0.41 0.19 -0.04 2.39 2.97 3gqiA1 GLN 574 HE21 0.06 -0.15 0.01 -0.04 6.97 6.84 3gqiA1 GLN 574 HE22 0.05 0.41 0.14 -0.04 7.69 8.25 3gqiA1 ALA 575 H -0.11 0.48 -0.28 -0.55 8.40 7.93 3gqiA1 ALA 575 HA -0.19 0.01 0.47 -0.75 4.34 3.87 3gqiA1 ALA 575 HB3 -0.19 0.00 0.11 -0.04 1.41 1.28 3gqiA1 ARG 576 H -0.17 0.41 -0.74 -0.55 8.46 7.41 3gqiA1 ARG 576 HA -0.20 0.11 0.80 -0.75 4.34 4.29 3gqiA1 ARG 576 HB2 -0.21 0.12 0.09 -0.04 1.90 1.87 3gqiA1 ARG 576 HB3 -0.18 -0.27 0.22 -0.04 1.80 1.53 3gqiA1 ARG 576 HG2 -0.50 0.44 -0.06 -0.04 1.67 1.50 3gqiA1 ARG 576 HG3 -0.65 -0.14 -0.04 -0.04 1.67 0.80 3gqiA1 ARG 576 HD2 -0.25 0.09 -0.17 -0.04 3.22 2.85 3gqiA1 ARG 576 HD3 -0.31 0.11 -0.33 -0.04 3.22 2.65 3gqiA1 ARG 577 H -0.06 0.31 -0.11 -0.55 8.46 8.05 3gqiA1 ARG 577 HA 0.01 0.03 0.55 -0.75 4.34 4.17 3gqiA1 ARG 577 HB2 0.08 0.06 0.15 -0.04 1.90 2.15 3gqiA1 ARG 577 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 3gqiA1 ARG 577 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.64 3gqiA1 ARG 577 HG3 -0.02 0.05 0.20 -0.04 1.67 1.85 3gqiA1 ARG 577 HD2 0.02 -0.04 0.11 -0.04 3.22 3.26 3gqiA1 ARG 577 HD3 0.01 -0.09 0.03 -0.04 3.22 3.13 3gqiA1 PRO 578 HA 0.22 0.11 0.40 -0.51 4.44 4.66 3gqiA1 PRO 578 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.13 3gqiA1 PRO 578 HB3 0.05 -0.02 0.10 -0.04 2.02 2.10 3gqiA1 PRO 578 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 3gqiA1 PRO 578 HG3 0.03 0.09 0.06 -0.04 2.03 2.18 3gqiA1 PRO 578 HD2 0.03 0.07 0.14 -0.04 3.68 3.87 3gqiA1 PRO 578 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 3gqiA1 PRO 579 HA -0.73 0.11 0.44 -0.51 4.44 3.76 3gqiA1 PRO 579 HB2 -0.15 0.35 -0.14 -0.04 2.28 2.30 3gqiA1 PRO 579 HB3 -0.62 -0.13 -0.24 -0.04 2.02 1.00 3gqiA1 PRO 579 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 3gqiA1 PRO 579 HG3 0.18 0.04 0.02 -0.04 2.03 2.23 3gqiA1 PRO 579 HD2 0.01 -0.00 0.22 -0.04 3.68 3.87 3gqiA1 PRO 579 HD3 0.15 0.14 0.22 -0.04 3.65 4.12 3gqiA1 GLY 580 H -0.04 0.08 0.01 -0.55 8.43 7.93 3gqiA1 GLY 580 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.69 3gqiA1 GLY 580 HA3 -0.12 0.24 0.78 -0.51 4.01 4.41 3gqiA1 LEU 581 H 0.00 0.11 0.14 -0.55 8.37 8.08 3gqiA1 LEU 581 HA 0.03 0.10 0.64 -0.75 4.35 4.37 3gqiA1 LEU 581 HB2 0.03 0.01 0.11 -0.04 1.64 1.76 3gqiA1 LEU 581 HB3 0.03 0.00 0.06 -0.04 1.64 1.70 3gqiA1 LEU 581 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 3gqiA1 LEU 581 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 3gqiA1 LEU 581 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3gqiA1 GLU 582 H 0.03 0.13 0.16 -0.55 8.60 8.38 3gqiA1 GLU 582 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 3gqiA1 GLU 582 HB2 0.16 0.21 0.11 -0.04 2.09 2.53 3gqiA1 GLU 582 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 3gqiA1 GLU 582 HG2 0.06 -0.12 -0.57 -0.04 2.34 1.67 3gqiA1 GLU 582 HG3 0.05 0.01 -0.11 -0.04 2.34 2.25 3gqiA1 PHE 583 H 0.18 0.23 -0.97 -0.55 8.34 7.23 3gqiA1 PHE 583 HA -0.08 0.13 0.85 -0.75 4.62 4.76 3gqiA1 PHE 583 HB2 -0.13 0.04 -0.38 -0.04 3.15 2.64 3gqiA1 PHE 583 HB3 -0.19 0.02 -0.14 -0.04 3.06 2.71 3gqiA1 PHE 583 HD2 -0.08 0.13 -0.13 -0.04 7.28 7.16 3gqiA1 PHE 583 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.22 3gqiA1 PHE 583 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.17 3gqiA1 SER 584 H -0.05 0.23 0.15 -0.55 8.46 8.24 3gqiA1 SER 584 HA -0.08 0.17 0.81 -0.75 4.49 4.64 3gqiA1 SER 584 HB2 -0.05 -0.03 -0.02 -0.04 3.95 3.81 3gqiA1 SER 584 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 3gqiA1 PHE 585 H 0.03 0.14 0.15 -0.55 8.34 8.11 3gqiA1 PHE 585 HA -0.02 0.20 0.75 -0.75 4.62 4.79 3gqiA1 PHE 585 HB2 -0.32 0.03 0.09 -0.04 3.15 2.92 3gqiA1 PHE 585 HB3 -0.40 -0.12 -0.06 -0.04 3.06 2.43 3gqiA1 PHE 585 HD2 -0.04 -0.05 0.01 -0.04 7.28 7.16 3gqiA1 PHE 585 HE2 0.09 0.06 -0.16 -0.04 7.38 7.32 3gqiA1 PHE 585 HZ 0.08 0.13 -0.20 -0.04 7.32 7.29 3gqiA1 ASN 586 H 0.26 0.42 0.26 -0.55 8.53 8.91 3gqiA1 ASN 586 HA 0.05 0.08 0.95 -0.75 4.76 5.08 3gqiA1 ASN 586 HB2 0.04 0.08 -0.04 -0.04 2.88 2.92 3gqiA1 ASN 586 HB3 0.08 0.04 0.12 -0.04 2.79 2.99 3gqiA1 ASN 586 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.96 3gqiA1 ASN 586 HD22 0.05 0.01 -0.09 -0.04 7.74 7.66 3gqiA1 PRO 587 HA 0.03 0.09 0.34 -0.51 4.44 4.39 3gqiA1 PRO 587 HB2 0.02 0.06 0.16 -0.04 2.28 2.47 3gqiA1 PRO 587 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3gqiA1 PRO 587 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 3gqiA1 PRO 587 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 3gqiA1 PRO 587 HD2 0.07 0.11 0.31 -0.04 3.68 4.13 3gqiA1 PRO 587 HD3 0.05 0.10 0.12 -0.04 3.65 3.88 3gqiA1 SER 588 H 0.03 0.03 -0.62 -0.55 8.46 7.36 3gqiA1 SER 588 HA -0.07 -0.02 0.10 -0.75 4.49 3.75 3gqiA1 SER 588 HB2 -0.02 -0.00 0.21 -0.04 3.95 4.10 3gqiA1 SER 588 HB3 -0.00 0.07 0.10 -0.04 3.93 4.06 3gqiA1 HIS 589 H -0.20 -0.03 -0.37 -0.55 8.41 7.26 3gqiA1 HIS 589 HA -0.03 0.05 0.16 -0.75 4.63 4.05 3gqiA1 HIS 589 HB2 -0.11 -0.03 0.07 -0.04 3.26 3.14 3gqiA1 HIS 589 HB3 -0.10 -0.01 -0.01 -0.04 3.20 3.03 3gqiA1 HIS 589 HD2 -0.39 -0.01 -0.07 -0.04 6.97 6.46 3gqiA1 HIS 589 HE1 -0.46 0.09 -0.15 -0.04 7.75 7.18 3gqiA1 ASN 590 H 0.07 0.07 0.11 -0.55 8.53 8.23 3gqiA1 ASN 590 HA 0.03 0.08 0.44 -0.75 4.76 4.57 3gqiA1 ASN 590 HB2 -0.01 0.07 0.18 -0.04 2.88 3.07 3gqiA1 ASN 590 HB3 0.00 -0.13 0.07 -0.04 2.79 2.70 3gqiA1 ASN 590 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 3gqiA1 ASN 590 HD22 -0.02 0.04 0.07 -0.04 7.74 7.79 3gqiA1 PRO 591 HA 0.05 0.15 0.56 -0.51 4.44 4.69 3gqiA1 PRO 591 HB2 0.02 -0.02 0.12 -0.04 2.28 2.36 3gqiA1 PRO 591 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 3gqiA1 PRO 591 HG2 0.01 -0.03 -0.00 -0.04 2.03 1.98 3gqiA1 PRO 591 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 3gqiA1 PRO 591 HD2 0.02 -0.04 0.23 -0.04 3.68 3.85 3gqiA1 PRO 591 HD3 0.02 0.46 0.17 -0.04 3.65 4.26 3gqiA1 GLU 592 H 0.01 0.04 -0.30 -0.55 8.60 7.81 3gqiA1 GLU 592 HA 0.01 0.17 0.63 -0.75 4.29 4.35 3gqiA1 GLU 592 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 3gqiA1 GLU 592 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3gqiA1 GLU 592 HG2 0.01 -0.07 0.03 -0.04 2.34 2.26 3gqiA1 GLU 592 HG3 0.00 0.07 -0.18 -0.04 2.34 2.20 3gqiA1 GLU 593 H -0.01 0.21 -0.31 -0.55 8.60 7.95 3gqiA1 GLU 593 HA -0.02 0.15 0.64 -0.75 4.29 4.31 3gqiA1 GLU 593 HB2 -0.08 0.13 0.00 -0.04 2.09 2.11 3gqiA1 GLU 593 HB3 -0.09 0.02 0.07 -0.04 1.99 1.95 3gqiA1 GLU 593 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.18 3gqiA1 GLU 593 HG3 -0.02 -0.12 -0.06 -0.04 2.34 2.10 3gqiA1 GLN 594 H -0.01 0.08 -0.47 -0.55 8.47 7.52 3gqiA1 GLN 594 HA -0.06 0.13 0.46 -0.75 4.36 4.14 3gqiA1 GLN 594 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 3gqiA1 GLN 594 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 3gqiA1 GLN 594 HG2 0.03 -0.15 0.02 -0.04 2.40 2.25 3gqiA1 GLN 594 HG3 0.05 -0.06 0.06 -0.04 2.39 2.40 3gqiA1 GLN 594 HE21 -0.04 0.06 -0.08 -0.04 6.97 6.87 3gqiA1 GLN 594 HE22 0.02 0.12 0.05 -0.04 7.69 7.83 3gqiA1 LEU 595 H -0.08 0.19 0.24 -0.55 8.37 8.17 3gqiA1 LEU 595 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 3gqiA1 LEU 595 HB2 -0.05 0.02 0.00 -0.04 1.64 1.57 3gqiA1 LEU 595 HB3 -0.01 -0.12 0.02 -0.04 1.64 1.49 3gqiA1 LEU 595 HG -0.16 0.14 0.19 -0.04 1.64 1.77 3gqiA1 LEU 595 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 3gqiA1 LEU 595 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 3gqiA1 SER 596 H 0.01 0.02 0.18 -0.55 8.46 8.12 3gqiA1 SER 596 HA 0.01 0.30 0.82 -0.75 4.49 4.86 3gqiA1 SER 596 HB2 0.01 -0.08 0.20 -0.04 3.95 4.05 3gqiA1 SER 596 HB3 0.01 0.20 0.09 -0.04 3.93 4.19 3gqiA1 SER 597 H 0.03 0.22 0.18 -0.55 8.46 8.34 3gqiA1 SER 597 HA 0.08 0.15 0.41 -0.75 4.49 4.39 3gqiA1 SER 597 HB2 0.06 -0.00 0.05 -0.04 3.95 4.02 3gqiA1 SER 597 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 3gqiA1 LYS 598 H 0.03 0.08 -0.17 -0.55 8.42 7.81 3gqiA1 LYS 598 HA 0.03 0.10 0.45 -0.75 4.32 4.15 3gqiA1 LYS 598 HB2 0.01 0.11 -0.06 -0.04 1.87 1.89 3gqiA1 LYS 598 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 3gqiA1 LYS 598 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 3gqiA1 LYS 598 HG3 0.02 0.01 -0.31 -0.04 1.46 1.15 3gqiA1 LYS 598 HD2 0.01 -0.09 0.06 -0.04 1.69 1.63 3gqiA1 LYS 598 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 3gqiA1 LYS 598 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.78 3gqiA1 LYS 598 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 3gqiA1 ASP 599 H 0.03 0.04 -0.20 -0.55 8.40 7.72 3gqiA1 ASP 599 HA 0.04 0.06 0.33 -0.75 4.63 4.30 3gqiA1 ASP 599 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 3gqiA1 ASP 599 HB3 0.05 0.08 0.03 -0.04 2.70 2.82 3gqiA1 LEU 600 H 0.02 0.36 -0.37 -0.55 8.37 7.84 3gqiA1 LEU 600 HA -0.09 0.09 0.49 -0.75 4.35 4.09 3gqiA1 LEU 600 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 3gqiA1 LEU 600 HB3 -0.51 -0.03 -0.05 -0.04 1.64 1.01 3gqiA1 LEU 600 HG -0.04 0.16 -0.10 -0.04 1.64 1.62 3gqiA1 LEU 600 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 3gqiA1 LEU 600 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 3gqiA1 VAL 601 H 0.11 0.48 -0.08 -0.55 8.24 8.20 3gqiA1 VAL 601 HA 0.26 0.01 0.45 -0.75 4.13 4.09 3gqiA1 VAL 601 HB 0.06 0.11 0.09 -0.04 2.12 2.35 3gqiA1 VAL 601 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 3gqiA1 VAL 601 HG23 0.15 0.10 0.08 -0.04 0.95 1.24 3gqiA1 SER 602 H 0.06 0.57 -0.17 -0.55 8.46 8.37 3gqiA1 SER 602 HA 0.14 -0.00 0.41 -0.75 4.49 4.28 3gqiA1 SER 602 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 3gqiA1 SER 602 HB3 0.06 0.17 0.10 -0.04 3.93 4.21 3gqiA1 CYS 603 H 0.05 0.43 -0.36 -0.55 8.50 8.06 3gqiA1 CYS 603 HA 0.03 0.02 0.46 -0.75 4.58 4.34 3gqiA1 CYS 603 HB2 -0.04 0.17 0.12 -0.04 2.97 3.19 3gqiA1 CYS 603 HB3 -0.02 -0.09 -0.02 -0.04 2.97 2.80 3gqiA1 ALA 604 H 0.09 0.42 -0.18 -0.55 8.40 8.18 3gqiA1 ALA 604 HA 0.13 0.03 0.47 -0.75 4.34 4.22 3gqiA1 ALA 604 HB3 0.20 0.03 0.10 -0.04 1.41 1.71 3gqiA1 TYR 605 H 0.28 0.68 -0.05 -0.55 8.29 8.65 3gqiA1 TYR 605 HA 0.11 -0.01 0.38 -0.75 4.56 4.28 3gqiA1 TYR 605 HB2 0.07 0.06 0.06 -0.04 3.06 3.22 3gqiA1 TYR 605 HB3 0.06 0.13 0.19 -0.04 2.98 3.32 3gqiA1 TYR 605 HD2 0.04 0.02 -0.05 -0.04 7.15 7.12 3gqiA1 TYR 605 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79 3gqiA1 GLN 606 H 0.14 0.62 -0.13 -0.55 8.47 8.56 3gqiA1 GLN 606 HA -0.18 -0.01 0.38 -0.75 4.36 3.79 3gqiA1 GLN 606 HB2 0.03 0.11 0.15 -0.04 2.15 2.39 3gqiA1 GLN 606 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 3gqiA1 GLN 606 HG2 0.03 -0.08 0.06 -0.04 2.40 2.37 3gqiA1 GLN 606 HG3 0.13 0.41 0.18 -0.04 2.39 3.07 3gqiA1 GLN 606 HE21 0.02 0.14 0.02 -0.04 6.97 7.10 3gqiA1 GLN 606 HE22 0.08 0.02 -0.13 -0.04 7.69 7.61 3gqiA1 VAL 607 H 0.08 0.42 -0.35 -0.55 8.24 7.84 3gqiA1 VAL 607 HA -0.01 0.06 0.48 -0.75 4.13 3.92 3gqiA1 VAL 607 HB 0.29 0.14 0.11 -0.04 2.12 2.61 3gqiA1 VAL 607 HG13 0.16 -0.03 -0.09 -0.04 0.97 0.96 3gqiA1 VAL 607 HG23 0.03 0.06 0.01 -0.04 0.95 1.02 3gqiA1 ALA 608 H 0.10 0.53 -0.21 -0.55 8.40 8.28 3gqiA1 ALA 608 HA -0.35 -0.03 0.39 -0.75 4.34 3.60 3gqiA1 ALA 608 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 3gqiA1 ARG 609 H -0.19 0.69 -0.08 -0.55 8.46 8.32 3gqiA1 ARG 609 HA -0.14 -0.02 0.41 -0.75 4.34 3.84 3gqiA1 ARG 609 HB2 -0.20 0.15 0.13 -0.04 1.90 1.94 3gqiA1 ARG 609 HB3 -0.05 -0.06 -0.02 -0.04 1.80 1.63 3gqiA1 ARG 609 HG2 -0.25 -0.07 0.01 -0.04 1.67 1.32 3gqiA1 ARG 609 HG3 -0.77 0.16 -0.01 -0.04 1.67 1.01 3gqiA1 ARG 609 HD2 -0.78 0.01 -0.06 -0.04 3.22 2.35 3gqiA1 ARG 609 HD3 -0.35 0.01 -0.04 -0.04 3.22 2.79 3gqiA1 GLY 610 H -0.15 0.47 -0.30 -0.55 8.43 7.90 3gqiA1 GLY 610 HA2 -0.52 -0.00 0.47 -0.51 4.01 3.45 3gqiA1 GLY 610 HA3 -0.15 0.16 0.27 -0.51 4.01 3.78 3gqiA1 MET 611 H -0.33 0.57 -0.10 -0.55 8.47 8.07 3gqiA1 MET 611 HA -0.36 0.05 0.52 -0.75 4.52 3.97 3gqiA1 MET 611 HB2 -1.16 0.10 0.15 -0.04 2.15 1.20 3gqiA1 MET 611 HB3 -2.21 -0.11 0.02 -0.04 2.03 -0.31 3gqiA1 MET 611 HG2 -0.32 0.21 0.03 -0.04 2.63 2.52 3gqiA1 MET 611 HG3 -0.52 -0.04 -0.03 -0.04 2.56 1.92 3gqiA1 MET 611 HE3 -0.11 -0.04 0.02 -0.04 2.10 1.93 3gqiA1 GLU 612 H -0.29 0.62 -0.19 -0.55 8.60 8.18 3gqiA1 GLU 612 HA -0.08 -0.10 0.39 -0.75 4.29 3.75 3gqiA1 GLU 612 HB2 -0.05 0.04 -0.02 -0.04 2.09 2.02 3gqiA1 GLU 612 HB3 -0.09 0.16 0.11 -0.04 1.99 2.14 3gqiA1 GLU 612 HG2 -0.02 0.05 -0.25 -0.04 2.34 2.08 3gqiA1 GLU 612 HG3 -0.01 -0.16 -0.07 -0.04 2.34 2.06 3gqiA1 TYR 613 H -0.13 0.41 -0.31 -0.55 8.29 7.70 3gqiA1 TYR 613 HA -0.11 0.03 0.44 -0.75 4.56 4.17 3gqiA1 TYR 613 HB2 -0.33 -0.02 0.10 -0.04 3.06 2.77 3gqiA1 TYR 613 HB3 -0.58 0.12 0.13 -0.04 2.98 2.61 3gqiA1 TYR 613 HD2 -0.05 -0.04 -0.09 -0.04 7.15 6.93 3gqiA1 TYR 613 HE2 0.02 0.05 -0.16 -0.04 6.85 6.73 3gqiA1 LEU 614 H -0.13 0.40 -0.25 -0.55 8.37 7.84 3gqiA1 LEU 614 HA -0.19 0.11 0.36 -0.75 4.35 3.87 3gqiA1 LEU 614 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 3gqiA1 LEU 614 HB3 -0.10 0.04 0.16 -0.04 1.64 1.69 3gqiA1 LEU 614 HG 0.09 0.14 -0.28 -0.04 1.64 1.54 3gqiA1 LEU 614 HD13 0.13 0.00 -0.12 -0.04 0.93 0.91 3gqiA1 LEU 614 HD23 0.22 -0.04 -0.14 -0.04 0.89 0.90 3gqiA1 ALA 615 H -0.18 0.52 -0.20 -0.55 8.40 7.99 3gqiA1 ALA 615 HA -0.24 0.05 0.55 -0.75 4.34 3.94 3gqiA1 ALA 615 HB3 -0.28 -0.01 0.15 -0.04 1.41 1.23 3gqiA1 SER 616 H -0.21 0.49 -0.17 -0.55 8.46 8.02 3gqiA1 SER 616 HA -0.15 -0.02 0.44 -0.75 4.49 4.01 3gqiA1 SER 616 HB2 -0.10 -0.08 0.13 -0.04 3.95 3.87 3gqiA1 SER 616 HB3 -0.11 0.01 0.16 -0.04 3.93 3.96 3gqiA1 LYS 617 H -0.28 0.25 -0.66 -0.55 8.42 7.18 3gqiA1 LYS 617 HA -0.20 0.11 0.71 -0.75 4.32 4.19 3gqiA1 LYS 617 HB2 -0.29 0.06 0.12 -0.04 1.87 1.72 3gqiA1 LYS 617 HB3 -0.12 -0.06 0.13 -0.04 1.79 1.70 3gqiA1 LYS 617 HG2 -0.55 -0.06 -0.06 -0.04 1.46 0.75 3gqiA1 LYS 617 HG3 -0.42 0.20 0.08 -0.04 1.46 1.27 3gqiA1 LYS 617 HD2 -0.04 0.02 0.10 -0.04 1.69 1.73 3gqiA1 LYS 617 HD3 -0.10 -0.05 0.05 -0.04 1.68 1.54 3gqiA1 LYS 617 HE2 -0.00 -0.12 -0.01 -0.04 2.99 2.82 3gqiA1 LYS 617 HE3 0.01 0.17 0.02 -0.04 2.99 3.14 3gqiA1 LYS 618 H -0.17 0.45 -0.54 -0.55 8.42 7.61 3gqiA1 LYS 618 HA 0.05 0.04 0.30 -0.75 4.32 3.96 3gqiA1 LYS 618 HB2 -0.97 0.12 0.04 -0.04 1.87 1.02 3gqiA1 LYS 618 HB3 -0.21 -0.17 -0.04 -0.04 1.79 1.33 3gqiA1 LYS 618 HG2 -0.31 0.04 0.03 -0.04 1.46 1.17 3gqiA1 LYS 618 HG3 -0.15 0.03 -0.00 -0.04 1.46 1.29 3gqiA1 LYS 618 HD2 -0.30 0.13 -0.36 -0.04 1.69 1.12 3gqiA1 LYS 618 HD3 -0.79 -0.00 -0.24 -0.04 1.68 0.60 3gqiA1 LYS 618 HE2 -0.17 -0.04 0.02 -0.04 2.99 2.76 3gqiA1 LYS 618 HE3 -0.13 -0.02 0.03 -0.04 2.99 2.83 3gqiA1 CYS 619 H 0.11 0.36 0.04 -0.55 8.50 8.46 3gqiA1 CYS 619 HA 0.09 0.22 1.08 -0.75 4.58 5.22 3gqiA1 CYS 619 HB2 0.06 0.04 -0.09 -0.04 2.97 2.93 3gqiA1 CYS 619 HB3 0.09 -0.03 -0.13 -0.04 2.97 2.86 3gqiA1 ILE 620 H 0.07 0.56 0.22 -0.55 8.25 8.55 3gqiA1 ILE 620 HA 0.22 0.11 0.86 -0.75 4.18 4.63 3gqiA1 ILE 620 HB 0.13 -0.08 -0.12 -0.04 1.89 1.78 3gqiA1 ILE 620 HG12 0.01 0.11 -0.03 -0.04 1.49 1.54 3gqiA1 ILE 620 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 3gqiA1 ILE 620 HG23 -0.06 -0.01 -0.39 -0.04 0.93 0.43 3gqiA1 ILE 620 HD13 0.01 0.02 -0.27 -0.04 0.88 0.60 3gqiA1 HIS 621 H 0.25 0.09 0.06 -0.55 8.41 8.26 3gqiA1 HIS 621 HA 0.06 0.17 0.54 -0.75 4.63 4.64 3gqiA1 HIS 621 HB2 0.01 0.08 0.02 -0.04 3.26 3.33 3gqiA1 HIS 621 HB3 0.04 -0.14 0.07 -0.04 3.20 3.13 3gqiA1 HIS 621 HD2 -0.72 0.01 -0.17 -0.04 6.97 6.05 3gqiA1 HIS 621 HE1 -0.21 0.25 -0.05 -0.04 7.75 7.69 3gqiA1 ARG 622 H 0.23 0.01 -0.02 -0.55 8.46 8.13 3gqiA1 ARG 622 HA 0.21 -0.02 0.21 -0.75 4.34 3.99 3gqiA1 ARG 622 HB2 -0.09 0.37 -0.15 -0.04 1.90 1.98 3gqiA1 ARG 622 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.71 3gqiA1 ARG 622 HG2 0.06 -0.15 -0.18 -0.04 1.67 1.37 3gqiA1 ARG 622 HG3 -0.08 0.04 -0.52 -0.04 1.67 1.08 3gqiA1 ARG 622 HD2 -1.39 -0.06 -0.09 -0.04 3.22 1.64 3gqiA1 ARG 622 HD3 -0.70 -0.04 -0.14 -0.04 3.22 2.29 3gqiA1 ASP 623 H 0.46 0.02 -0.76 -0.55 8.40 7.57 3gqiA1 ASP 623 HA 0.09 0.21 0.62 -0.75 4.63 4.80 3gqiA1 ASP 623 HB2 -0.05 0.03 -0.26 -0.04 2.71 2.39 3gqiA1 ASP 623 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 3gqiA1 LEU 624 H 0.21 0.09 -0.11 -0.55 8.37 8.00 3gqiA1 LEU 624 HA -0.22 0.14 0.58 -0.75 4.35 4.09 3gqiA1 LEU 624 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.53 3gqiA1 LEU 624 HB3 0.22 0.02 0.05 -0.04 1.64 1.88 3gqiA1 LEU 624 HG 0.13 0.02 -0.27 -0.04 1.64 1.47 3gqiA1 LEU 624 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 3gqiA1 LEU 624 HD23 0.36 -0.00 -0.11 -0.04 0.89 1.10 3gqiA1 ALA 625 H -0.12 0.39 0.19 -0.55 8.40 8.33 3gqiA1 ALA 625 HA 0.06 0.17 0.47 -0.75 4.34 4.28 3gqiA1 ALA 625 HB3 -0.83 0.03 -0.13 -0.04 1.41 0.45 3gqiA1 ALA 626 H 0.19 0.26 0.10 -0.55 8.40 8.41 3gqiA1 ALA 626 HA 0.02 0.14 0.47 -0.75 4.34 4.22 3gqiA1 ALA 626 HB3 0.11 0.04 0.02 -0.04 1.41 1.55 3gqiA1 ARG 627 H -0.08 0.14 -0.19 -0.55 8.46 7.78 3gqiA1 ARG 627 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 3gqiA1 ARG 627 HB2 -0.08 0.05 0.06 -0.04 1.90 1.89 3gqiA1 ARG 627 HB3 -0.06 0.02 0.07 -0.04 1.80 1.79 3gqiA1 ARG 627 HG2 -0.31 -0.06 -0.04 -0.04 1.67 1.22 3gqiA1 ARG 627 HG3 -0.21 0.07 -0.24 -0.04 1.67 1.25 3gqiA1 ARG 627 HD2 -0.14 0.02 -0.10 -0.04 3.22 2.96 3gqiA1 ARG 627 HD3 -0.19 0.01 -0.04 -0.04 3.22 2.96 3gqiA1 ASN 628 H -0.10 0.32 -0.71 -0.55 8.53 7.49 3gqiA1 ASN 628 HA -0.07 0.16 0.80 -0.75 4.76 4.90 3gqiA1 ASN 628 HB2 -0.12 -0.06 0.17 -0.04 2.88 2.83 3gqiA1 ASN 628 HB3 -0.07 0.18 0.20 -0.04 2.79 3.05 3gqiA1 ASN 628 HD21 -0.14 -0.12 -0.07 -0.04 7.03 6.66 3gqiA1 ASN 628 HD22 -0.14 0.19 0.00 -0.04 7.74 7.76 3gqiA1 VAL 629 H -0.05 0.46 -0.14 -0.55 8.24 7.95 3gqiA1 VAL 629 HA -0.07 0.17 0.94 -0.75 4.13 4.42 3gqiA1 VAL 629 HB -0.03 -0.05 0.21 -0.04 2.12 2.20 3gqiA1 VAL 629 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.69 3gqiA1 VAL 629 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 3gqiA1 LEU 630 H -0.05 0.78 0.22 -0.55 8.37 8.78 3gqiA1 LEU 630 HA -0.07 0.22 0.83 -0.75 4.35 4.57 3gqiA1 LEU 630 HB2 -0.05 -0.00 -0.01 -0.04 1.64 1.54 3gqiA1 LEU 630 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 3gqiA1 LEU 630 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 3gqiA1 LEU 630 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3gqiA1 LEU 630 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.57 3gqiA1 VAL 631 H -0.13 0.74 0.14 -0.55 8.24 8.44 3gqiA1 VAL 631 HA -0.20 0.25 0.79 -0.75 4.13 4.22 3gqiA1 VAL 631 HB -0.30 0.06 -0.12 -0.04 2.12 1.71 3gqiA1 VAL 631 HG13 -0.69 0.05 -0.24 -0.04 0.97 0.05 3gqiA1 VAL 631 HG23 -0.45 -0.00 -0.31 -0.04 0.95 0.14 3gqiA1 THR 632 H -0.13 0.46 0.07 -0.55 8.28 8.13 3gqiA1 THR 632 HA -0.16 0.01 0.55 -0.75 4.39 4.04 3gqiA1 THR 632 HB -0.08 -0.12 0.21 -0.04 4.32 4.28 3gqiA1 THR 632 HG23 -0.08 0.09 -0.06 -0.04 1.22 1.13 3gqiA1 GLU 633 H -0.09 0.15 0.17 -0.55 8.60 8.28 3gqiA1 GLU 633 HA -0.04 0.16 0.39 -0.75 4.29 4.05 3gqiA1 GLU 633 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 3gqiA1 GLU 633 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 3gqiA1 GLU 633 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3gqiA1 GLU 633 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 3gqiA1 ASP 634 H -0.04 0.03 -0.13 -0.55 8.40 7.72 3gqiA1 ASP 634 HA -0.01 0.26 0.70 -0.75 4.63 4.83 3gqiA1 ASP 634 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 3gqiA1 ASP 634 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 3gqiA1 ASN 635 H -0.06 0.39 -0.86 -0.55 8.53 7.45 3gqiA1 ASN 635 HA -0.16 0.10 0.13 -0.75 4.76 4.08 3gqiA1 ASN 635 HB2 -0.00 0.19 -0.02 -0.04 2.88 3.01 3gqiA1 ASN 635 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.79 3gqiA1 ASN 635 HD21 0.06 0.01 -0.11 -0.04 7.03 6.95 3gqiA1 ASN 635 HD22 0.04 0.01 -0.18 -0.04 7.74 7.56 3gqiA1 VAL 636 H -0.08 -0.09 -0.23 -0.55 8.24 7.29 3gqiA1 VAL 636 HA -0.04 0.15 0.61 -0.75 4.13 4.09 3gqiA1 VAL 636 HB -0.05 -0.11 -0.01 -0.04 2.12 1.91 3gqiA1 VAL 636 HG13 -0.03 0.06 -0.09 -0.04 0.97 0.87 3gqiA1 VAL 636 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 3gqiA1 MET 637 H -0.04 0.12 0.12 -0.55 8.47 8.12 3gqiA1 MET 637 HA -0.10 0.21 0.51 -0.75 4.52 4.39 3gqiA1 MET 637 HB2 -0.02 -0.07 0.02 -0.04 2.15 2.04 3gqiA1 MET 637 HB3 -0.04 -0.01 -0.05 -0.04 2.03 1.88 3gqiA1 MET 637 HG2 -0.04 0.01 0.07 -0.04 2.63 2.62 3gqiA1 MET 637 HG3 -0.02 0.10 0.11 -0.04 2.56 2.71 3gqiA1 MET 637 HE3 -0.25 0.01 -0.35 -0.04 2.10 1.47 3gqiA1 LYS 638 H -0.06 0.72 0.23 -0.55 8.42 8.76 3gqiA1 LYS 638 HA 0.00 0.22 0.58 -0.75 4.32 4.36 3gqiA1 LYS 638 HB2 -0.03 -0.11 -0.02 -0.04 1.87 1.67 3gqiA1 LYS 638 HB3 0.01 -0.05 -0.29 -0.04 1.79 1.42 3gqiA1 LYS 638 HG2 -0.05 0.10 -0.64 -0.04 1.46 0.83 3gqiA1 LYS 638 HG3 -0.04 -0.12 -0.26 -0.04 1.46 0.99 3gqiA1 LYS 638 HD2 0.00 -0.04 -0.37 -0.04 1.69 1.24 3gqiA1 LYS 638 HD3 -0.01 0.19 -0.27 -0.04 1.68 1.56 3gqiA1 LYS 638 HE2 -0.04 -0.08 -0.18 -0.04 2.99 2.66 3gqiA1 LYS 638 HE3 -0.03 -0.13 -0.13 -0.04 2.99 2.66 3gqiA1 ILE 639 H 0.02 0.73 0.22 -0.55 8.25 8.66 3gqiA1 ILE 639 HA -0.08 0.07 0.66 -0.75 4.18 4.07 3gqiA1 ILE 639 HB 0.06 -0.01 0.19 -0.04 1.89 2.09 3gqiA1 ILE 639 HG12 -0.09 -0.05 0.04 -0.04 1.49 1.35 3gqiA1 ILE 639 HG13 -0.04 0.13 0.13 -0.04 1.21 1.40 3gqiA1 ILE 639 HG23 -0.34 -0.00 -0.10 -0.04 0.93 0.45 3gqiA1 ILE 639 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 3gqiA1 ALA 640 H -0.10 0.74 0.42 -0.55 8.40 8.92 3gqiA1 ALA 640 HA 0.11 0.16 0.86 -0.75 4.34 4.71 3gqiA1 ALA 640 HB3 0.02 -0.04 -0.03 -0.04 1.41 1.32 3gqiA1 ASP 641 H 0.04 0.10 0.08 -0.55 8.40 8.08 3gqiA1 ASP 641 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 3gqiA1 ASP 641 HB2 -0.04 -0.01 -0.14 -0.04 2.71 2.48 3gqiA1 ASP 641 HB3 -0.04 0.23 0.22 -0.04 2.70 3.07 3gqiA1 PHE 642 H 0.18 0.14 0.01 -0.55 8.34 8.11 3gqiA1 PHE 642 HA -0.33 0.20 0.57 -0.75 4.62 4.30 3gqiA1 PHE 642 HB2 -0.06 0.04 0.05 -0.04 3.15 3.14 3gqiA1 PHE 642 HB3 -0.09 0.03 0.13 -0.04 3.06 3.10 3gqiA1 PHE 642 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.08 3gqiA1 PHE 642 HE2 0.09 0.06 -0.09 -0.04 7.38 7.40 3gqiA1 PHE 642 HZ 0.07 0.01 -0.11 -0.04 7.32 7.25 3gqiA1 GLY 643 H -0.06 0.08 -0.48 -0.55 8.43 7.43 3gqiA1 GLY 643 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 3gqiA1 GLY 643 HA3 -0.03 -0.02 0.22 -0.51 4.01 3.67 3gqiA1 LEU 644 H -0.16 0.07 -0.38 -0.55 8.37 7.35 3gqiA1 LEU 644 HA -0.08 0.17 0.78 -0.75 4.35 4.45 3gqiA1 LEU 644 HB2 -0.11 -0.11 -0.09 -0.04 1.64 1.29 3gqiA1 LEU 644 HB3 -0.12 0.08 -0.10 -0.04 1.64 1.46 3gqiA1 LEU 644 HG -0.09 0.01 -0.02 -0.04 1.64 1.50 3gqiA1 LEU 644 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.78 3gqiA1 LEU 644 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.73 3gqiA1 ALA 645 H -0.11 0.05 -0.21 -0.55 8.40 7.58 3gqiA1 ALA 645 HA -0.05 0.20 0.43 -0.75 4.34 4.17 3gqiA1 ALA 645 HB3 0.09 -0.02 0.08 -0.04 1.41 1.51 3gqiA1 ARG 646 H 0.02 0.41 0.28 -0.55 8.46 8.62 3gqiA1 ARG 646 HA -0.01 0.13 0.76 -0.75 4.34 4.46 3gqiA1 ARG 646 HB2 -0.04 -0.10 -0.07 -0.04 1.90 1.65 3gqiA1 ARG 646 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.75 3gqiA1 ARG 646 HG2 -0.09 0.22 -0.71 -0.04 1.67 1.05 3gqiA1 ARG 646 HG3 -0.11 -0.05 -0.15 -0.04 1.67 1.32 3gqiA1 ARG 646 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 3gqiA1 ARG 646 HD3 -0.04 0.10 0.07 -0.04 3.22 3.31 3gqiA1 ASP 647 H 0.01 0.17 0.16 -0.55 8.40 8.19 3gqiA1 ASP 647 HA 0.09 0.27 0.84 -0.75 4.63 5.08 3gqiA1 ASP 647 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 3gqiA1 ASP 647 HB3 0.01 -0.03 0.18 -0.04 2.70 2.81 3gqiA1 ILE 648 H 0.09 0.73 0.29 -0.55 8.25 8.81 3gqiA1 ILE 648 HA 0.04 0.15 0.85 -0.75 4.18 4.47 3gqiA1 ILE 648 HB -0.01 -0.21 0.16 -0.04 1.89 1.79 3gqiA1 ILE 648 HG12 -0.02 0.15 -0.19 -0.04 1.49 1.40 3gqiA1 ILE 648 HG13 -0.02 0.04 -0.14 -0.04 1.21 1.05 3gqiA1 ILE 648 HG23 -0.00 0.04 -0.34 -0.04 0.93 0.58 3gqiA1 ILE 648 HD13 -0.29 -0.03 -0.11 -0.04 0.88 0.41 3gqiA1 HIS 649 H 0.22 0.17 0.02 -0.55 8.41 8.27 3gqiA1 HIS 649 HA -0.11 0.11 0.35 -0.75 4.63 4.24 3gqiA1 HIS 649 HB2 -0.24 -0.07 0.11 -0.04 3.26 3.02 3gqiA1 HIS 649 HB3 -0.57 0.03 -0.02 -0.04 3.20 2.59 3gqiA1 HIS 649 HD2 -0.13 -0.04 0.01 -0.04 6.97 6.77 3gqiA1 HIS 649 HE1 -0.05 0.13 0.06 -0.04 7.75 7.84 3gqiA1 HIS 650 H 0.04 -0.06 -0.22 -0.55 8.41 7.63 3gqiA1 HIS 650 HA 0.05 0.28 1.01 -0.75 4.63 5.22 3gqiA1 HIS 650 HB2 0.04 -0.04 0.04 -0.04 3.26 3.27 3gqiA1 HIS 650 HB3 0.03 0.03 0.02 -0.04 3.20 3.23 3gqiA1 HIS 650 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 3gqiA1 HIS 650 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 3gqiA1 ILE 651 H 0.10 -0.06 -0.02 -0.55 8.25 7.71 3gqiA1 ILE 651 HA 0.06 0.15 0.53 -0.75 4.18 4.18 3gqiA1 ILE 651 HB 0.06 -0.02 0.09 -0.04 1.89 1.97 3gqiA1 ILE 651 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.38 3gqiA1 ILE 651 HG13 0.03 0.00 0.09 -0.04 1.21 1.29 3gqiA1 ILE 651 HG23 0.04 -0.03 0.04 -0.04 0.93 0.93 3gqiA1 ILE 651 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 3gqiA1 ASP 652 H 0.03 0.43 -0.13 -0.55 8.40 8.18 3gqiA1 ASP 652 HA -0.01 0.07 0.18 -0.75 4.63 4.12 3gqiA1 ASP 652 HB2 0.02 0.25 0.04 -0.04 2.71 2.99 3gqiA1 ASP 652 HB3 0.02 -0.10 0.07 -0.04 2.70 2.65 3gqiA1 LYS 655 HA 0.13 0.17 0.41 -0.75 4.32 4.27 3gqiA1 LYS 655 HB2 0.04 -0.07 0.07 -0.04 1.87 1.88 3gqiA1 LYS 655 HB3 0.04 -0.09 0.09 -0.04 1.79 1.79 3gqiA1 LYS 655 HG2 0.04 0.13 -0.25 -0.04 1.46 1.34 3gqiA1 LYS 655 HG3 0.04 0.07 -0.03 -0.04 1.46 1.50 3gqiA1 LYS 655 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.59 3gqiA1 LYS 655 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 3gqiA1 LYS 655 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.87 3gqiA1 LYS 655 HE3 0.02 0.08 -0.04 -0.04 2.99 3.00 3gqiA1 LYS 656 H 0.21 0.31 0.19 -0.55 8.42 8.57 3gqiA1 LYS 656 HA 0.03 -0.08 0.45 -0.75 4.32 3.97 3gqiA1 LYS 656 HB2 0.18 -0.05 0.08 -0.04 1.87 2.04 3gqiA1 LYS 656 HB3 0.18 0.03 0.18 -0.04 1.79 2.14 3gqiA1 LYS 656 HG2 0.10 -0.05 -0.10 -0.04 1.46 1.37 3gqiA1 LYS 656 HG3 0.05 0.29 -0.36 -0.04 1.46 1.40 3gqiA1 LYS 656 HD2 0.00 -0.14 -0.07 -0.04 1.69 1.45 3gqiA1 LYS 656 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.52 3gqiA1 LYS 656 HE2 0.03 -0.03 -0.37 -0.04 2.99 2.58 3gqiA1 LYS 656 HE3 0.02 0.14 -0.94 -0.04 2.99 2.17 3gqiA1 THR 657 H 0.02 0.00 0.26 -0.55 8.28 8.02 3gqiA1 THR 657 HA 0.02 0.15 0.63 -0.75 4.39 4.43 3gqiA1 THR 657 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 3gqiA1 THR 657 HG23 0.01 0.06 0.06 -0.04 1.22 1.31 3gqiA1 THR 658 H 0.01 -0.03 0.11 -0.55 8.28 7.81 3gqiA1 THR 658 HA 0.00 0.08 0.47 -0.75 4.39 4.20 3gqiA1 THR 658 HB -0.00 -0.11 0.22 -0.04 4.32 4.39 3gqiA1 THR 658 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 3gqiA1 ASN 659 H 0.00 0.05 0.15 -0.55 8.53 8.18 3gqiA1 ASN 659 HA 0.02 0.30 0.79 -0.75 4.76 5.12 3gqiA1 GLY 660 H 0.03 0.20 0.14 -0.55 8.43 8.25 3gqiA1 GLY 660 HA2 0.03 -0.05 0.29 -0.51 4.01 3.77 3gqiA1 GLY 660 HA3 0.02 0.22 0.87 -0.51 4.01 4.61 3gqiA1 ARG 661 H 0.05 0.07 0.13 -0.55 8.46 8.15 3gqiA1 ARG 661 HA 0.06 0.01 0.45 -0.75 4.34 4.11 3gqiA1 LEU 662 H 0.07 0.14 0.20 -0.55 8.37 8.24 3gqiA1 LEU 662 HA 0.07 0.22 0.71 -0.75 4.35 4.60 3gqiA1 LEU 662 HB2 0.09 -0.07 0.03 -0.04 1.64 1.65 3gqiA1 LEU 662 HB3 0.12 0.03 -0.08 -0.04 1.64 1.66 3gqiA1 LEU 662 HG 0.07 0.13 -0.69 -0.04 1.64 1.11 3gqiA1 LEU 662 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 3gqiA1 LEU 662 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 3gqiA1 PRO 663 HA 0.15 0.05 0.50 -0.51 4.44 4.63 3gqiA1 PRO 663 HB2 0.11 -0.02 0.13 -0.04 2.28 2.46 3gqiA1 PRO 663 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 3gqiA1 PRO 663 HG2 0.16 0.04 0.03 -0.04 2.03 2.22 3gqiA1 PRO 663 HG3 0.04 0.09 0.07 -0.04 2.03 2.19 3gqiA1 PRO 663 HD2 0.10 0.20 0.14 -0.04 3.68 4.07 3gqiA1 PRO 663 HD3 0.04 0.11 0.07 -0.04 3.65 3.83 3gqiA1 VAL 664 H 0.14 0.53 0.09 -0.55 8.24 8.45 3gqiA1 VAL 664 HA 0.09 0.06 0.17 -0.75 4.13 3.70 3gqiA1 VAL 664 HB -0.07 0.05 -0.01 -0.04 2.12 2.05 3gqiA1 VAL 664 HG13 0.12 0.07 0.04 -0.04 0.97 1.16 3gqiA1 VAL 664 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 3gqiA1 LYS 665 H 0.25 0.06 -0.20 -0.55 8.42 7.98 3gqiA1 LYS 665 HA -0.11 0.12 0.37 -0.75 4.32 3.94 3gqiA1 LYS 665 HB2 -0.18 -0.05 -0.00 -0.04 1.87 1.60 3gqiA1 LYS 665 HB3 -0.40 0.04 0.03 -0.04 1.79 1.42 3gqiA1 LYS 665 HG2 -0.13 -0.02 -0.03 -0.04 1.46 1.24 3gqiA1 LYS 665 HG3 0.06 -0.09 0.01 -0.04 1.46 1.39 3gqiA1 LYS 665 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.53 3gqiA1 LYS 665 HD3 -0.03 0.10 -0.12 -0.04 1.68 1.60 3gqiA1 LYS 665 HE2 -0.11 -0.09 -0.04 -0.04 2.99 2.71 3gqiA1 LYS 665 HE3 -0.01 -0.15 0.00 -0.04 2.99 2.79 3gqiA1 TRP 666 H 0.54 0.44 -0.39 -0.55 7.97 8.02 3gqiA1 TRP 666 HA 0.27 0.16 0.83 -0.75 4.62 5.13 3gqiA1 TRP 666 HB2 0.13 0.09 0.04 -0.04 3.23 3.45 3gqiA1 TRP 666 HB3 0.20 0.01 0.11 -0.04 3.23 3.50 3gqiA1 TRP 666 HD1 0.15 0.15 0.13 -0.04 7.22 7.61 3gqiA1 TRP 666 HE1 0.10 -0.13 -0.01 -0.04 10.20 10.11 3gqiA1 TRP 666 HE3 0.08 -0.00 -0.14 -0.04 7.59 7.48 3gqiA1 TRP 666 HZ2 0.08 -0.00 0.01 -0.04 7.44 7.49 3gqiA1 TRP 666 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.06 3gqiA1 TRP 666 HH2 0.06 0.03 -0.01 -0.04 7.19 7.22 3gqiA1 MET 667 H 0.19 0.30 -0.16 -0.55 8.47 8.26 3gqiA1 MET 667 HA 0.12 0.06 0.67 -0.75 4.52 4.62 3gqiA1 MET 667 HB2 -0.03 0.07 -0.00 -0.04 2.15 2.14 3gqiA1 MET 667 HB3 -0.14 -0.00 -0.16 -0.04 2.03 1.68 3gqiA1 MET 667 HG2 0.17 -0.01 -0.12 -0.04 2.63 2.63 3gqiA1 MET 667 HG3 0.20 0.05 -0.25 -0.04 2.56 2.52 3gqiA1 MET 667 HE3 0.03 0.00 -0.25 -0.04 2.10 1.84 3gqiA1 ALA 668 H -0.28 0.05 0.18 -0.55 8.40 7.81 3gqiA1 ALA 668 HA -2.38 0.25 0.47 -0.75 4.34 1.93 3gqiA1 ALA 668 HB3 -0.35 0.00 0.16 -0.04 1.41 1.18 3gqiA1 PRO 669 HA -0.79 0.08 0.39 -0.51 4.44 3.60 3gqiA1 PRO 669 HB2 -0.15 -0.02 0.15 -0.04 2.28 2.21 3gqiA1 PRO 669 HB3 0.10 0.06 0.07 -0.04 2.02 2.21 3gqiA1 PRO 669 HG2 -0.27 0.15 0.09 -0.04 2.03 1.96 3gqiA1 PRO 669 HG3 -0.41 0.07 0.11 -0.04 2.03 1.76 3gqiA1 PRO 669 HD2 -0.95 0.13 0.18 -0.04 3.68 3.00 3gqiA1 PRO 669 HD3 -2.57 0.23 0.24 -0.04 3.65 1.51 3gqiA1 GLU 670 H -0.24 0.00 -0.09 -0.55 8.60 7.72 3gqiA1 GLU 670 HA -0.06 0.02 0.43 -0.75 4.29 3.93 3gqiA1 GLU 670 HB2 -0.12 0.13 -0.06 -0.04 2.09 2.00 3gqiA1 GLU 670 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 3gqiA1 GLU 670 HG2 -0.03 0.07 0.06 -0.04 2.34 2.40 3gqiA1 GLU 670 HG3 -0.13 0.00 0.12 -0.04 2.34 2.29 3gqiA1 ALA 671 H -0.37 0.22 -0.24 -0.55 8.40 7.47 3gqiA1 ALA 671 HA -0.57 -0.03 0.40 -0.75 4.34 3.39 3gqiA1 ALA 671 HB3 -0.75 0.01 0.01 -0.04 1.41 0.64 3gqiA1 LEU 672 H -0.48 0.39 -0.29 -0.55 8.37 7.44 3gqiA1 LEU 672 HA -0.21 0.05 0.41 -0.75 4.35 3.84 3gqiA1 LEU 672 HB2 -0.61 0.09 -0.12 -0.04 1.64 0.96 3gqiA1 LEU 672 HB3 -1.26 0.01 0.06 -0.04 1.64 0.41 3gqiA1 LEU 672 HG -0.02 -0.05 -0.07 -0.04 1.64 1.45 3gqiA1 LEU 672 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 3gqiA1 LEU 672 HD23 -0.34 0.03 -0.12 -0.04 0.89 0.42 3gqiA1 PHE 673 H -0.50 0.66 0.18 -0.55 8.34 8.12 3gqiA1 PHE 673 HA -0.07 0.15 0.71 -0.75 4.62 4.66 3gqiA1 PHE 673 HB2 -0.07 -0.04 0.04 -0.04 3.15 3.05 3gqiA1 PHE 673 HB3 -0.06 -0.01 0.04 -0.04 3.06 2.98 3gqiA1 PHE 673 HD2 -0.07 -0.01 -0.10 -0.04 7.28 7.06 3gqiA1 PHE 673 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.34 3gqiA1 PHE 673 HZ 0.01 0.01 0.04 -0.04 7.32 7.33 3gqiA1 ASP 674 H -0.01 0.18 0.09 -0.55 8.40 8.12 3gqiA1 ASP 674 HA 0.02 0.18 0.75 -0.75 4.63 4.82 3gqiA1 ASP 674 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 3gqiA1 ASP 674 HB3 0.00 -0.01 0.14 -0.04 2.70 2.80 3gqiA1 ARG 675 H -0.09 0.11 -0.48 -0.55 8.46 7.44 3gqiA1 ARG 675 HA -0.11 0.24 0.30 -0.75 4.34 4.02 3gqiA1 ARG 675 HB2 0.02 0.18 -0.03 -0.04 1.90 2.04 3gqiA1 ARG 675 HB3 0.09 -0.14 0.28 -0.04 1.80 1.98 3gqiA1 ARG 675 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 3gqiA1 ARG 675 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.33 3gqiA1 ARG 675 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 3gqiA1 ARG 675 HD3 0.05 0.20 0.04 -0.04 3.22 3.48 3gqiA1 ILE 676 H -0.17 0.42 -0.27 -0.55 8.25 7.67 3gqiA1 ILE 676 HA 0.02 0.23 0.96 -0.75 4.18 4.63 3gqiA1 ILE 676 HB -0.07 -0.13 -0.05 -0.04 1.89 1.59 3gqiA1 ILE 676 HG12 -0.03 0.11 -0.23 -0.04 1.49 1.30 3gqiA1 ILE 676 HG13 -0.01 -0.07 -0.05 -0.04 1.21 1.04 3gqiA1 ILE 676 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 3gqiA1 ILE 676 HD13 0.02 0.04 -0.11 -0.04 0.88 0.78 3gqiA1 TYR 677 H 0.20 0.34 0.15 -0.55 8.29 8.44 3gqiA1 TYR 677 HA 0.00 0.05 0.96 -0.75 4.56 4.82 3gqiA1 TYR 677 HB2 -0.00 0.11 -0.02 -0.04 3.06 3.11 3gqiA1 TYR 677 HB3 0.01 -0.06 -0.10 -0.04 2.98 2.79 3gqiA1 TYR 677 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 3gqiA1 TYR 677 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 3gqiA1 THR 678 H 0.11 0.10 0.20 -0.55 8.28 8.15 3gqiA1 THR 678 HA -0.07 0.28 0.57 -0.75 4.39 4.41 3gqiA1 THR 678 HB -0.04 0.02 0.19 -0.04 4.32 4.45 3gqiA1 THR 678 HG23 0.01 0.07 -0.31 -0.04 1.22 0.95 3gqiA1 HIS 679 H -0.16 0.32 0.15 -0.55 8.41 8.18 3gqiA1 HIS 679 HA 0.18 0.08 0.51 -0.75 4.63 4.65 3gqiA1 HIS 679 HB2 0.05 0.05 0.08 -0.04 3.26 3.41 3gqiA1 HIS 679 HB3 0.14 -0.02 0.12 -0.04 3.20 3.39 3gqiA1 HIS 679 HD2 0.03 0.03 0.04 -0.04 6.97 7.03 3gqiA1 HIS 679 HE1 0.01 0.05 -0.17 -0.04 7.75 7.60 3gqiA1 GLN 680 H 0.10 0.07 -0.20 -0.55 8.47 7.90 3gqiA1 GLN 680 HA 0.05 0.21 0.52 -0.75 4.36 4.39 3gqiA1 GLN 680 HB2 0.06 -0.07 0.02 -0.04 2.15 2.12 3gqiA1 GLN 680 HB3 0.08 0.10 -0.01 -0.04 2.02 2.16 3gqiA1 GLN 680 HG2 0.04 0.30 -0.07 -0.04 2.40 2.62 3gqiA1 GLN 680 HG3 0.06 -0.14 -0.05 -0.04 2.39 2.23 3gqiA1 GLN 680 HE21 0.03 -0.02 -0.09 -0.04 6.97 6.85 3gqiA1 GLN 680 HE22 0.03 0.10 -0.10 -0.04 7.69 7.68 3gqiA1 SER 681 H 0.11 0.07 -0.22 -0.55 8.46 7.88 3gqiA1 SER 681 HA 0.19 0.17 0.61 -0.75 4.49 4.71 3gqiA1 SER 681 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 3gqiA1 SER 681 HB3 -0.03 0.07 0.15 -0.04 3.93 4.08 3gqiA1 ASP 682 H 0.24 0.27 -0.23 -0.55 8.40 8.13 3gqiA1 ASP 682 HA 0.35 0.02 0.54 -0.75 4.63 4.78 3gqiA1 ASP 682 HB2 0.42 0.10 0.24 -0.04 2.71 3.44 3gqiA1 ASP 682 HB3 0.59 0.03 0.02 -0.04 2.70 3.30 3gqiA1 VAL 683 H 0.10 0.48 -0.15 -0.55 8.24 8.13 3gqiA1 VAL 683 HA -0.14 -0.06 0.36 -0.75 4.13 3.54 3gqiA1 VAL 683 HB -0.04 0.19 0.20 -0.04 2.12 2.43 3gqiA1 VAL 683 HG13 -0.11 0.06 -0.08 -0.04 0.97 0.80 3gqiA1 VAL 683 HG23 -0.86 0.06 0.05 -0.04 0.95 0.15 3gqiA1 TRP 684 H 0.40 0.20 -0.38 -0.55 7.97 7.65 3gqiA1 TRP 684 HA 0.26 0.26 0.40 -0.75 4.62 4.78 3gqiA1 TRP 684 HB2 0.17 0.08 0.19 -0.04 3.23 3.62 3gqiA1 TRP 684 HB3 0.17 0.07 0.24 -0.04 3.23 3.67 3gqiA1 TRP 684 HD1 0.21 0.22 -0.52 -0.04 7.22 7.09 3gqiA1 TRP 684 HE1 -0.04 0.05 -0.32 -0.04 10.20 9.86 3gqiA1 TRP 684 HE3 0.19 0.12 0.03 -0.04 7.59 7.90 3gqiA1 TRP 684 HZ2 -0.23 -0.00 -0.01 -0.04 7.44 7.16 3gqiA1 TRP 684 HZ3 0.13 0.27 -0.16 -0.04 7.13 7.32 3gqiA1 TRP 684 HH2 -0.04 0.03 0.03 -0.04 7.19 7.17 3gqiA1 SER 685 H 0.54 0.38 -0.05 -0.55 8.46 8.79 3gqiA1 SER 685 HA 0.58 0.15 0.47 -0.75 4.49 4.94 3gqiA1 SER 685 HB2 0.41 0.04 0.20 -0.04 3.95 4.57 3gqiA1 SER 685 HB3 0.44 0.10 0.12 -0.04 3.93 4.55 3gqiA1 PHE 686 H 0.47 0.50 -0.36 -0.55 8.34 8.40 3gqiA1 PHE 686 HA 0.21 -0.07 0.37 -0.75 4.62 4.38 3gqiA1 PHE 686 HB2 0.43 -0.03 0.03 -0.04 3.15 3.53 3gqiA1 PHE 686 HB3 0.15 0.25 0.10 -0.04 3.06 3.51 3gqiA1 PHE 686 HD2 0.10 0.05 -0.14 -0.04 7.28 7.24 3gqiA1 PHE 686 HE2 0.07 -0.02 -0.10 -0.04 7.38 7.29 3gqiA1 PHE 686 HZ 0.11 0.09 -0.04 -0.04 7.32 7.44 3gqiA1 GLY 687 H 0.11 0.59 -0.27 -0.55 8.43 8.32 3gqiA1 GLY 687 HA2 -0.39 -0.04 0.50 -0.51 4.01 3.57 3gqiA1 GLY 687 HA3 -0.72 0.16 0.34 -0.51 4.01 3.28 3gqiA1 VAL 688 H 0.30 0.48 -0.12 -0.55 8.24 8.35 3gqiA1 VAL 688 HA 0.32 -0.00 0.43 -0.75 4.13 4.13 3gqiA1 VAL 688 HB 0.23 0.18 0.20 -0.04 2.12 2.70 3gqiA1 VAL 688 HG13 -0.69 -0.03 -0.02 -0.04 0.97 0.18 3gqiA1 VAL 688 HG23 0.09 0.07 0.04 -0.04 0.95 1.11 3gqiA1 LEU 689 H 0.18 0.64 -0.12 -0.55 8.37 8.52 3gqiA1 LEU 689 HA 0.25 -0.11 0.33 -0.75 4.35 4.06 3gqiA1 LEU 689 HB2 0.16 -0.01 -0.07 -0.04 1.64 1.68 3gqiA1 LEU 689 HB3 -0.18 0.15 0.10 -0.04 1.64 1.67 3gqiA1 LEU 689 HG -0.08 0.00 -0.33 -0.04 1.64 1.19 3gqiA1 LEU 689 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 3gqiA1 LEU 689 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3gqiA1 LEU 690 H -0.22 0.61 -0.28 -0.55 8.37 7.93 3gqiA1 LEU 690 HA -0.06 -0.05 0.40 -0.75 4.35 3.89 3gqiA1 LEU 690 HB2 -0.15 0.29 0.18 -0.04 1.64 1.92 3gqiA1 LEU 690 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 3gqiA1 LEU 690 HG -0.77 0.10 0.05 -0.04 1.64 0.98 3gqiA1 LEU 690 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 3gqiA1 LEU 690 HD23 0.11 -0.04 0.01 -0.04 0.89 0.93 3gqiA1 TRP 691 H 0.31 0.47 -0.23 -0.55 7.97 7.98 3gqiA1 TRP 691 HA 0.14 0.03 0.38 -0.75 4.62 4.41 3gqiA1 TRP 691 HB2 0.28 0.06 0.11 -0.04 3.23 3.64 3gqiA1 TRP 691 HB3 0.06 0.13 0.14 -0.04 3.23 3.52 3gqiA1 TRP 691 HD1 0.29 0.03 -0.05 -0.04 7.22 7.45 3gqiA1 TRP 691 HE1 -0.01 0.22 -0.04 -0.04 10.20 10.33 3gqiA1 TRP 691 HE3 -0.04 0.07 -0.49 -0.04 7.59 7.10 3gqiA1 TRP 691 HZ2 -0.06 -0.01 -0.04 -0.04 7.44 7.28 3gqiA1 TRP 691 HZ3 -0.04 -0.12 -0.90 -0.04 7.13 6.03 3gqiA1 TRP 691 HH2 -0.05 0.02 -0.07 -0.04 7.19 7.04 3gqiA1 GLU 692 H 0.38 0.60 -0.13 -0.55 8.60 8.90 3gqiA1 GLU 692 HA 0.27 0.00 0.23 -0.75 4.29 4.05 3gqiA1 GLU 692 HB2 0.22 0.17 0.19 -0.04 2.09 2.63 3gqiA1 GLU 692 HB3 0.20 -0.11 -0.01 -0.04 1.99 2.02 3gqiA1 GLU 692 HG2 0.41 0.18 -0.01 -0.04 2.34 2.88 3gqiA1 GLU 692 HG3 0.38 0.15 -0.02 -0.04 2.34 2.81 3gqiA1 ILE 693 H -0.00 0.59 -0.19 -0.55 8.25 8.10 3gqiA1 ILE 693 HA -0.13 -0.01 0.41 -0.75 4.18 3.69 3gqiA1 ILE 693 HB -0.32 0.13 0.18 -0.04 1.89 1.83 3gqiA1 ILE 693 HG12 -0.11 -0.04 -0.03 -0.04 1.49 1.27 3gqiA1 ILE 693 HG13 -0.07 0.09 -0.02 -0.04 1.21 1.17 3gqiA1 ILE 693 HG23 -0.66 0.01 -0.14 -0.04 0.93 0.09 3gqiA1 ILE 693 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 3gqiA1 PHE 694 H -0.11 0.65 0.00 -0.55 8.34 8.33 3gqiA1 PHE 694 HA -0.11 0.06 0.47 -0.75 4.62 4.29 3gqiA1 PHE 694 HB2 -0.17 0.07 0.11 -0.04 3.15 3.12 3gqiA1 PHE 694 HB3 -0.15 0.08 0.16 -0.04 3.06 3.10 3gqiA1 PHE 694 HD2 -0.07 0.20 0.05 -0.04 7.28 7.43 3gqiA1 PHE 694 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.25 3gqiA1 PHE 694 HZ -0.00 -0.07 -0.14 -0.04 7.32 7.07 3gqiA1 THR 695 H -0.26 0.28 -0.57 -0.55 8.28 7.18 3gqiA1 THR 695 HA -0.28 0.19 0.79 -0.75 4.39 4.33 3gqiA1 THR 695 HB -0.43 -0.07 0.10 -0.04 4.32 3.89 3gqiA1 THR 695 HG23 -1.43 -0.00 -0.08 -0.04 1.22 -0.34 3gqiA1 LEU 696 H -0.17 0.40 -0.18 -0.55 8.37 7.88 3gqiA1 LEU 696 HA -0.10 0.07 0.37 -0.75 4.35 3.94 3gqiA1 LEU 696 HB2 -0.07 0.12 -0.03 -0.04 1.64 1.63 3gqiA1 LEU 696 HB3 -0.06 0.05 0.04 -0.04 1.64 1.63 3gqiA1 LEU 696 HG -0.08 -0.00 -0.27 -0.04 1.64 1.24 3gqiA1 LEU 696 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 3gqiA1 LEU 696 HD23 -0.09 0.03 -0.01 -0.04 0.89 0.77 3gqiA1 GLY 697 H -0.04 0.59 0.07 -0.55 8.43 8.51 3gqiA1 GLY 697 HA2 0.07 -0.13 0.31 -0.51 4.01 3.75 3gqiA1 GLY 697 HA3 0.03 0.17 0.77 -0.51 4.01 4.47 3gqiA1 GLY 698 H -0.04 0.04 -0.17 -0.55 8.43 7.71 3gqiA1 GLY 698 HA2 0.11 0.10 0.43 -0.51 4.01 4.15 3gqiA1 GLY 698 HA3 0.07 0.02 0.23 -0.51 4.01 3.82 3gqiA1 SER 699 H 0.30 0.13 0.10 -0.55 8.46 8.44 3gqiA1 SER 699 HA 0.23 0.16 0.80 -0.75 4.49 4.93 3gqiA1 SER 699 HB2 0.11 -0.07 0.06 -0.04 3.95 4.01 3gqiA1 SER 699 HB3 0.08 0.08 -0.07 -0.04 3.93 3.98 3gqiA1 PRO 700 HA -1.45 0.01 0.37 -0.51 4.44 2.87 3gqiA1 PRO 700 HB2 -0.77 0.01 -0.00 -0.04 2.28 1.47 3gqiA1 PRO 700 HB3 -1.04 0.07 0.06 -0.04 2.02 1.07 3gqiA1 PRO 700 HG2 -1.59 -0.00 -0.02 -0.04 2.03 0.38 3gqiA1 PRO 700 HG3 -0.38 0.06 -0.02 -0.04 2.03 1.65 3gqiA1 PRO 700 HD2 -0.30 0.04 0.13 -0.04 3.68 3.51 3gqiA1 PRO 700 HD3 0.14 0.21 0.16 -0.04 3.65 4.12 3gqiA1 TYR 701 H -1.27 0.07 0.14 -0.55 8.29 6.68 3gqiA1 TYR 701 HA -0.29 0.01 0.33 -0.75 4.56 3.86 3gqiA1 TYR 701 HB2 -0.26 0.08 0.05 -0.04 3.06 2.89 3gqiA1 TYR 701 HB3 -0.19 -0.02 0.05 -0.04 2.98 2.78 3gqiA1 TYR 701 HD2 -0.30 0.01 -0.19 -0.04 7.15 6.63 3gqiA1 TYR 701 HE2 -0.40 0.20 -0.04 -0.04 6.85 6.57 3gqiA1 PRO 702 HA 0.01 0.01 0.42 -0.51 4.44 4.38 3gqiA1 PRO 702 HB2 0.07 -0.00 -0.00 -0.04 2.28 2.30 3gqiA1 PRO 702 HB3 0.10 0.06 0.08 -0.04 2.02 2.23 3gqiA1 PRO 702 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 3gqiA1 PRO 702 HG3 0.19 0.04 0.06 -0.04 2.03 2.28 3gqiA1 PRO 702 HD2 -0.15 -0.03 0.17 -0.04 3.68 3.63 3gqiA1 PRO 702 HD3 -0.21 0.36 0.08 -0.04 3.65 3.84 3gqiA1 GLY 703 H 0.01 0.14 0.13 -0.55 8.43 8.17 3gqiA1 GLY 703 HA2 0.01 -0.03 0.32 -0.51 4.01 3.79 3gqiA1 GLY 703 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 3gqiA1 VAL 704 H -0.01 0.35 -0.63 -0.55 8.24 7.40 3gqiA1 VAL 704 HA -0.05 0.11 0.55 -0.75 4.13 3.98 3gqiA1 VAL 704 HB -0.06 0.09 0.02 -0.04 2.12 2.13 3gqiA1 VAL 704 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.58 3gqiA1 VAL 704 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 3gqiA1 PRO 705 HA -0.03 0.06 0.47 -0.51 4.44 4.42 3gqiA1 PRO 705 HB2 -0.03 -0.15 0.04 -0.04 2.28 2.11 3gqiA1 PRO 705 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 3gqiA1 PRO 705 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 3gqiA1 PRO 705 HG3 -0.02 0.12 0.10 -0.04 2.03 2.18 3gqiA1 PRO 705 HD2 -0.05 0.01 0.19 -0.04 3.68 3.79 3gqiA1 PRO 705 HD3 -0.04 0.39 0.38 -0.04 3.65 4.34 3gqiA1 VAL 706 H -0.05 0.17 0.19 -0.55 8.24 8.00 3gqiA1 VAL 706 HA -0.26 0.16 0.38 -0.75 4.13 3.66 3gqiA1 VAL 706 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 3gqiA1 VAL 706 HG13 -0.19 0.01 -0.07 -0.04 0.97 0.68 3gqiA1 VAL 706 HG23 -0.04 0.02 0.09 -0.04 0.95 0.98 3gqiA1 GLU 707 H 0.01 0.10 -0.15 -0.55 8.60 8.01 3gqiA1 GLU 707 HA 0.41 0.11 0.36 -0.75 4.29 4.42 3gqiA1 GLU 707 HB2 0.10 -0.01 0.10 -0.04 2.09 2.24 3gqiA1 GLU 707 HB3 0.06 0.02 -0.01 -0.04 1.99 2.02 3gqiA1 GLU 707 HG2 0.07 0.02 0.01 -0.04 2.34 2.40 3gqiA1 GLU 707 HG3 0.11 0.02 0.00 -0.04 2.34 2.43 3gqiA1 GLU 708 H -0.06 0.30 -0.51 -0.55 8.60 7.79 3gqiA1 GLU 708 HA 0.01 0.11 0.69 -0.75 4.29 4.34 3gqiA1 GLU 708 HB2 -0.03 -0.05 0.01 -0.04 2.09 1.98 3gqiA1 GLU 708 HB3 -0.08 0.17 -0.01 -0.04 1.99 2.03 3gqiA1 GLU 708 HG2 -0.08 -0.02 0.00 -0.04 2.34 2.19 3gqiA1 GLU 708 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.31 3gqiA1 LEU 709 H -0.27 0.33 -0.24 -0.55 8.37 7.64 3gqiA1 LEU 709 HA -0.29 0.06 0.38 -0.75 4.35 3.74 3gqiA1 LEU 709 HB2 -0.43 0.02 0.14 -0.04 1.64 1.33 3gqiA1 LEU 709 HB3 -0.71 0.03 0.01 -0.04 1.64 0.93 3gqiA1 LEU 709 HG -0.59 0.03 -0.06 -0.04 1.64 0.98 3gqiA1 LEU 709 HD13 -0.44 -0.01 -0.11 -0.04 0.93 0.33 3gqiA1 LEU 709 HD23 -0.69 -0.00 -0.06 -0.04 0.89 0.10 3gqiA1 PHE 710 H -0.43 0.28 -0.25 -0.55 8.34 7.38 3gqiA1 PHE 710 HA 0.14 0.06 0.35 -0.75 4.62 4.42 3gqiA1 PHE 710 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 3gqiA1 PHE 710 HB3 0.14 0.01 -0.01 -0.04 3.06 3.15 3gqiA1 PHE 710 HD2 0.07 0.08 0.05 -0.04 7.28 7.44 3gqiA1 PHE 710 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 3gqiA1 PHE 710 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.19 3gqiA1 LYS 711 H 0.11 0.15 -0.33 -0.55 8.42 7.79 3gqiA1 LYS 711 HA 0.03 0.05 0.42 -0.75 4.32 4.06 3gqiA1 LYS 711 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 3gqiA1 LYS 711 HB3 -0.01 0.15 0.12 -0.04 1.79 2.01 3gqiA1 LYS 711 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.23 3gqiA1 LYS 711 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.39 3gqiA1 LYS 711 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.61 3gqiA1 LYS 711 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3gqiA1 LYS 711 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3gqiA1 LYS 711 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 3gqiA1 LEU 712 H -0.05 0.49 -0.19 -0.55 8.37 8.08 3gqiA1 LEU 712 HA -0.04 0.02 0.35 -0.75 4.35 3.92 3gqiA1 LEU 712 HB2 -0.14 0.09 0.16 -0.04 1.64 1.71 3gqiA1 LEU 712 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.41 3gqiA1 LEU 712 HG -0.15 0.21 0.01 -0.04 1.64 1.67 3gqiA1 LEU 712 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.44 3gqiA1 LEU 712 HD23 -0.24 -0.02 -0.04 -0.04 0.89 0.55 3gqiA1 LEU 713 H 0.01 0.66 -0.09 -0.55 8.37 8.40 3gqiA1 LEU 713 HA 0.08 0.12 0.59 -0.75 4.35 4.39 3gqiA1 LEU 713 HB2 0.18 0.03 0.15 -0.04 1.64 1.96 3gqiA1 LEU 713 HB3 0.09 -0.06 0.02 -0.04 1.64 1.65 3gqiA1 LEU 713 HG -0.18 0.09 0.02 -0.04 1.64 1.53 3gqiA1 LEU 713 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.60 3gqiA1 LEU 713 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3gqiA1 LYS 714 H 0.11 0.54 -0.07 -0.55 8.42 8.44 3gqiA1 LYS 714 HA 0.00 -0.01 0.40 -0.75 4.32 3.95 3gqiA1 LYS 714 HB2 -0.05 0.11 0.12 -0.04 1.87 2.01 3gqiA1 LYS 714 HB3 -0.13 -0.07 0.10 -0.04 1.79 1.65 3gqiA1 LYS 714 HG2 -0.67 -0.08 0.06 -0.04 1.46 0.74 3gqiA1 LYS 714 HG3 -0.09 0.13 0.15 -0.04 1.46 1.62 3gqiA1 LYS 714 HD2 -0.09 -0.01 -0.09 -0.04 1.69 1.46 3gqiA1 LYS 714 HD3 -0.26 -0.06 -0.01 -0.04 1.68 1.31 3gqiA1 LYS 714 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 3gqiA1 LYS 714 HE3 -0.15 -0.06 -0.08 -0.04 2.99 2.67 3gqiA1 GLU 715 H 0.04 0.22 -0.86 -0.55 8.60 7.45 3gqiA1 GLU 715 HA 0.01 0.12 0.82 -0.75 4.29 4.49 3gqiA1 GLU 715 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 3gqiA1 GLU 715 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 3gqiA1 GLU 715 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.19 3gqiA1 GLU 715 HG3 -0.01 0.12 -0.10 -0.04 2.34 2.30 3gqiA1 GLY 716 H 0.07 0.59 -0.17 -0.55 8.43 8.37 3gqiA1 GLY 716 HA2 0.08 0.03 0.31 -0.51 4.01 3.92 3gqiA1 GLY 716 HA3 0.05 0.00 0.48 -0.51 4.01 4.03 3gqiA1 HIS 717 H 0.14 0.40 0.14 -0.55 8.41 8.54 3gqiA1 HIS 717 HA 0.01 0.07 0.71 -0.75 4.63 4.67 3gqiA1 HIS 717 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.21 3gqiA1 HIS 717 HB3 -0.03 -0.03 -0.14 -0.04 3.20 2.95 3gqiA1 HIS 717 HD2 -0.05 -0.06 -0.27 -0.04 6.97 6.55 3gqiA1 HIS 717 HE1 0.00 -0.07 -0.02 -0.04 7.75 7.62 3gqiA1 ARG 718 H -0.42 0.20 0.19 -0.55 8.46 7.88 3gqiA1 ARG 718 HA -0.41 0.14 0.75 -0.75 4.34 4.07 3gqiA1 ARG 718 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.78 3gqiA1 ARG 718 HB3 -0.07 0.10 0.01 -0.04 1.80 1.80 3gqiA1 ARG 718 HG2 0.07 -0.03 -0.07 -0.04 1.67 1.60 3gqiA1 ARG 718 HG3 -0.06 -0.01 0.00 -0.04 1.67 1.56 3gqiA1 ARG 718 HD2 -0.05 0.21 -0.20 -0.04 3.22 3.15 3gqiA1 ARG 718 HD3 0.00 -0.04 -0.66 -0.04 3.22 2.48 3gqiA1 MET 719 H -0.90 0.11 0.09 -0.55 8.47 7.22 3gqiA1 MET 719 HA -0.32 0.05 0.50 -0.75 4.52 4.01 3gqiA1 MET 719 HB2 -0.84 0.01 0.07 -0.04 2.15 1.35 3gqiA1 MET 719 HB3 -0.48 0.11 0.07 -0.04 2.03 1.68 3gqiA1 MET 719 HG2 -0.89 -0.01 0.09 -0.04 2.63 1.79 3gqiA1 MET 719 HG3 -1.74 0.05 0.04 -0.04 2.56 0.87 3gqiA1 MET 719 HE3 -1.43 0.05 0.03 -0.04 2.10 0.70 3gqiA1 ASP 720 H 0.07 0.06 0.12 -0.55 8.40 8.10 3gqiA1 ASP 720 HA 0.13 0.17 0.63 -0.75 4.63 4.81 3gqiA1 ASP 720 HB2 0.07 -0.01 0.07 -0.04 2.71 2.80 3gqiA1 ASP 720 HB3 0.08 0.06 -0.07 -0.04 2.70 2.73 3gqiA1 LYS 721 H -0.36 0.06 0.09 -0.55 8.42 7.65 3gqiA1 LYS 721 HA -0.54 0.13 0.39 -0.75 4.32 3.55 3gqiA1 LYS 721 HB2 -1.56 -0.05 0.07 -0.04 1.87 0.29 3gqiA1 LYS 721 HB3 -0.43 -0.07 0.05 -0.04 1.79 1.30 3gqiA1 LYS 721 HG2 -0.26 0.25 -0.27 -0.04 1.46 1.15 3gqiA1 LYS 721 HG3 -0.39 -0.04 0.00 -0.04 1.46 0.99 3gqiA1 LYS 721 HD2 -0.11 0.21 -0.07 -0.04 1.69 1.68 3gqiA1 LYS 721 HD3 -0.21 -0.11 -0.01 -0.04 1.68 1.31 3gqiA1 LYS 721 HE2 -0.09 -0.10 -0.04 -0.04 2.99 2.72 3gqiA1 LYS 721 HE3 -0.18 -0.05 -0.05 -0.04 2.99 2.66 3gqiA1 PRO 722 HA -0.18 -0.03 0.46 -0.51 4.44 4.19 3gqiA1 PRO 722 HB2 -0.20 0.13 -0.09 -0.04 2.28 2.08 3gqiA1 PRO 722 HB3 -0.50 0.04 -0.06 -0.04 2.02 1.45 3gqiA1 PRO 722 HG2 -0.42 0.00 0.00 -0.04 2.03 1.58 3gqiA1 PRO 722 HG3 -0.98 0.04 0.00 -0.04 2.03 1.04 3gqiA1 PRO 722 HD2 -0.08 0.03 0.12 -0.04 3.68 3.71 3gqiA1 PRO 722 HD3 0.13 0.16 0.21 -0.04 3.65 4.11 3gqiA1 SER 723 H -0.10 0.06 0.14 -0.55 8.46 8.00 3gqiA1 SER 723 HA -0.08 -0.03 0.35 -0.75 4.49 3.97 3gqiA1 SER 723 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.86 3gqiA1 SER 723 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.95 3gqiA1 ASN 724 H -0.05 0.01 0.12 -0.55 8.53 8.06 3gqiA1 ASN 724 HA -0.03 -0.10 0.34 -0.75 4.76 4.21 3gqiA1 ASN 724 HB2 -0.02 0.31 0.23 -0.04 2.88 3.35 3gqiA1 ASN 724 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 3gqiA1 ASN 724 HD21 -0.03 -0.05 -0.09 -0.04 7.03 6.82 3gqiA1 ASN 724 HD22 -0.04 0.16 -0.13 -0.04 7.74 7.69 3gqiA1 CYS 725 H -0.07 0.07 -0.06 -0.55 8.50 7.90 3gqiA1 CYS 725 HA -0.14 -0.03 0.52 -0.75 4.58 4.18 3gqiA1 CYS 725 HB2 -0.09 0.27 -0.11 -0.04 2.97 2.99 3gqiA1 CYS 725 HB3 -0.13 0.29 -0.10 -0.04 2.97 2.99 3gqiA1 THR 726 H -0.15 0.12 0.10 -0.55 8.28 7.81 3gqiA1 THR 726 HA -0.06 0.09 0.36 -0.75 4.39 4.03 3gqiA1 THR 726 HB -0.06 -0.06 0.19 -0.04 4.32 4.35 3gqiA1 THR 726 HG23 -0.06 0.05 0.09 -0.04 1.22 1.26 3gqiA1 ASN 727 H -0.03 0.16 0.21 -0.55 8.53 8.32 3gqiA1 ASN 727 HA 0.04 0.24 0.59 -0.75 4.76 4.88 3gqiA1 ASN 727 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.93 3gqiA1 ASN 727 HB3 0.03 0.04 0.04 -0.04 2.79 2.86 3gqiA1 ASN 727 HD21 -0.01 0.05 0.03 -0.04 7.03 7.05 3gqiA1 ASN 727 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3gqiA1 GLU 728 H -0.04 0.07 -0.04 -0.55 8.60 8.04 3gqiA1 GLU 728 HA -0.04 0.16 0.50 -0.75 4.29 4.15 3gqiA1 GLU 728 HB2 -0.04 0.08 0.03 -0.04 2.09 2.12 3gqiA1 GLU 728 HB3 -0.03 0.03 0.10 -0.04 1.99 2.05 3gqiA1 GLU 728 HG2 -0.07 -0.15 0.06 -0.04 2.34 2.15 3gqiA1 GLU 728 HG3 -0.07 0.07 -0.15 -0.04 2.34 2.14 3gqiA1 LEU 729 H -0.12 0.07 -0.28 -0.55 8.37 7.49 3gqiA1 LEU 729 HA -0.14 0.08 0.37 -0.75 4.35 3.91 3gqiA1 LEU 729 HB2 -0.37 0.04 -0.03 -0.04 1.64 1.24 3gqiA1 LEU 729 HB3 -0.56 0.10 -0.04 -0.04 1.64 1.10 3gqiA1 LEU 729 HG -0.16 -0.11 -0.03 -0.04 1.64 1.30 3gqiA1 LEU 729 HD13 -0.47 0.00 0.01 -0.04 0.93 0.43 3gqiA1 LEU 729 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 3gqiA1 TYR 730 H 0.00 0.18 -0.55 -0.55 8.29 7.38 3gqiA1 TYR 730 HA -0.13 0.14 0.52 -0.75 4.56 4.33 3gqiA1 TYR 730 HB2 -0.08 0.13 0.06 -0.04 3.06 3.13 3gqiA1 TYR 730 HB3 -0.06 0.05 0.10 -0.04 2.98 3.03 3gqiA1 TYR 730 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 3gqiA1 TYR 730 HE2 0.19 0.06 -0.21 -0.04 6.85 6.86 3gqiA1 MET 731 H -0.06 0.40 -0.23 -0.55 8.47 8.02 3gqiA1 MET 731 HA -0.26 0.04 0.43 -0.75 4.52 3.98 3gqiA1 MET 731 HB2 -0.07 0.04 0.25 -0.04 2.15 2.33 3gqiA1 MET 731 HB3 -0.09 -0.04 0.02 -0.04 2.03 1.89 3gqiA1 MET 731 HG2 -0.01 0.15 0.06 -0.04 2.63 2.78 3gqiA1 MET 731 HG3 -0.03 -0.06 0.01 -0.04 2.56 2.44 3gqiA1 MET 731 HE3 -0.07 -0.00 -0.14 -0.04 2.10 1.85 3gqiA1 MET 732 H -0.15 0.46 -0.26 -0.55 8.47 7.97 3gqiA1 MET 732 HA -0.13 0.00 0.36 -0.75 4.52 4.00 3gqiA1 MET 732 HB2 -0.08 -0.00 0.07 -0.04 2.15 2.10 3gqiA1 MET 732 HB3 -0.13 0.16 0.08 -0.04 2.03 2.10 3gqiA1 MET 732 HG2 -0.03 0.03 -0.15 -0.04 2.63 2.43 3gqiA1 MET 732 HG3 -0.03 -0.04 0.03 -0.04 2.56 2.47 3gqiA1 MET 732 HE3 0.01 -0.03 -0.08 -0.04 2.10 1.97 3gqiA1 MET 733 H -0.35 0.36 -0.38 -0.55 8.47 7.54 3gqiA1 MET 733 HA -0.81 0.00 0.40 -0.75 4.52 3.37 3gqiA1 MET 733 HB2 -0.57 0.17 0.14 -0.04 2.15 1.85 3gqiA1 MET 733 HB3 -1.84 -0.03 -0.05 -0.04 2.03 0.06 3gqiA1 MET 733 HG2 -0.34 0.11 0.07 -0.04 2.63 2.42 3gqiA1 MET 733 HG3 -0.23 0.04 0.06 -0.04 2.56 2.38 3gqiA1 MET 733 HE3 -0.00 -0.03 -0.22 -0.04 2.10 1.81 3gqiA1 ARG 734 H -0.57 0.42 -0.26 -0.55 8.46 7.50 3gqiA1 ARG 734 HA -0.16 0.04 0.31 -0.75 4.34 3.77 3gqiA1 ARG 734 HB2 -0.25 0.11 0.15 -0.04 1.90 1.86 3gqiA1 ARG 734 HB3 -0.14 -0.05 -0.04 -0.04 1.80 1.53 3gqiA1 ARG 734 HG2 -0.86 0.29 0.05 -0.04 1.67 1.11 3gqiA1 ARG 734 HG3 -0.38 -0.09 -0.03 -0.04 1.67 1.13 3gqiA1 ARG 734 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 3gqiA1 ARG 734 HD3 -0.36 0.00 -0.06 -0.04 3.22 2.76 3gqiA1 ASP 735 H -0.23 0.59 -0.09 -0.55 8.40 8.12 3gqiA1 ASP 735 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 3gqiA1 ASP 735 HB2 -0.12 0.08 0.15 -0.04 2.71 2.78 3gqiA1 ASP 735 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 3gqiA1 CYS 736 H -0.36 0.47 -0.24 -0.55 8.50 7.83 3gqiA1 CYS 736 HA -0.10 -0.03 0.33 -0.75 4.58 4.03 3gqiA1 CYS 736 HB2 -0.75 0.13 0.19 -0.04 2.97 2.51 3gqiA1 CYS 736 HB3 -0.24 0.08 0.08 -0.04 2.97 2.85 3gqiA1 TRP 737 H -0.41 0.33 -0.48 -0.55 7.97 6.86 3gqiA1 TRP 737 HA -1.03 0.06 0.65 -0.75 4.62 3.56 3gqiA1 TRP 737 HB2 -0.42 0.04 0.08 -0.04 3.23 2.89 3gqiA1 TRP 737 HB3 -0.79 -0.07 0.14 -0.04 3.23 2.47 3gqiA1 TRP 737 HD1 -2.30 0.03 -0.12 -0.04 7.22 4.79 3gqiA1 TRP 737 HE1 -0.63 -0.06 -0.08 -0.04 10.20 9.39 3gqiA1 TRP 737 HE3 -0.31 0.00 -0.14 -0.04 7.59 7.11 3gqiA1 TRP 737 HZ2 -0.24 -0.02 -0.37 -0.04 7.44 6.77 3gqiA1 TRP 737 HZ3 -0.05 0.09 -0.15 -0.04 7.13 6.98 3gqiA1 TRP 737 HH2 0.05 0.00 -0.09 -0.04 7.19 7.11 3gqiA1 HIS 738 H 0.17 0.47 -0.45 -0.55 8.41 8.07 3gqiA1 HIS 738 HA 0.13 -0.04 0.31 -0.75 4.63 4.28 3gqiA1 HIS 738 HB2 0.04 0.24 0.12 -0.04 3.26 3.61 3gqiA1 HIS 738 HB3 0.10 0.03 -0.07 -0.04 3.20 3.22 3gqiA1 HIS 738 HD2 0.01 0.04 -0.02 -0.04 6.97 6.96 3gqiA1 HIS 738 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 3gqiA1 ALA 739 H -0.29 0.07 0.16 -0.55 8.40 7.80 3gqiA1 ALA 739 HA 0.21 0.13 0.43 -0.75 4.34 4.36 3gqiA1 ALA 739 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 3gqiA1 VAL 740 H 0.84 0.05 -0.18 -0.55 8.24 8.40 3gqiA1 VAL 740 HA 0.14 0.18 0.68 -0.75 4.13 4.37 3gqiA1 VAL 740 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 3gqiA1 VAL 740 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.88 3gqiA1 VAL 740 HG23 0.21 0.01 -0.01 -0.04 0.95 1.12 3gqiA1 PRO 741 HA 0.14 0.20 0.36 -0.51 4.44 4.63 3gqiA1 PRO 741 HB2 0.05 -0.03 0.07 -0.04 2.28 2.33 3gqiA1 PRO 741 HB3 0.06 -0.06 0.02 -0.04 2.02 2.01 3gqiA1 PRO 741 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 3gqiA1 PRO 741 HG3 0.07 0.08 0.03 -0.04 2.03 2.17 3gqiA1 PRO 741 HD2 0.06 0.02 0.23 -0.04 3.68 3.96 3gqiA1 PRO 741 HD3 0.10 0.56 0.35 -0.04 3.65 4.61 3gqiA1 SER 742 H 0.03 0.11 -0.15 -0.55 8.46 7.91 3gqiA1 SER 742 HA 0.01 0.08 0.39 -0.75 4.49 4.21 3gqiA1 SER 742 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 3gqiA1 SER 742 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 3gqiA1 GLN 743 H -0.04 0.27 -0.67 -0.55 8.47 7.48 3gqiA1 GLN 743 HA -0.13 0.09 0.64 -0.75 4.36 4.20 3gqiA1 GLN 743 HB2 -0.29 -0.12 -0.01 -0.04 2.15 1.69 3gqiA1 GLN 743 HB3 -0.68 0.13 0.02 -0.04 2.02 1.45 3gqiA1 GLN 743 HG2 -0.99 -0.07 -0.01 -0.04 2.40 1.29 3gqiA1 GLN 743 HG3 -0.55 0.05 -0.05 -0.04 2.39 1.80 3gqiA1 GLN 743 HE21 -0.08 -0.04 0.02 -0.04 6.97 6.83 3gqiA1 GLN 743 HE22 -0.12 0.01 0.06 -0.04 7.69 7.59 3gqiA1 ARG 744 H -0.00 0.30 -0.11 -0.55 8.46 8.09 3gqiA1 ARG 744 HA 0.01 0.14 0.45 -0.75 4.34 4.18 3gqiA1 ARG 744 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 3gqiA1 ARG 744 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 3gqiA1 ARG 744 HG2 0.20 0.09 0.04 -0.04 1.67 1.95 3gqiA1 ARG 744 HG3 0.16 -0.03 0.08 -0.04 1.67 1.84 3gqiA1 ARG 744 HD2 0.17 -0.16 0.10 -0.04 3.22 3.29 3gqiA1 ARG 744 HD3 0.27 0.16 0.10 -0.04 3.22 3.71 3gqiA1 PRO 745 HA -0.07 0.04 0.45 -0.51 4.44 4.35 3gqiA1 PRO 745 HB2 -0.09 -0.01 -0.03 -0.04 2.28 2.11 3gqiA1 PRO 745 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 3gqiA1 PRO 745 HG2 -0.11 0.01 -0.05 -0.04 2.03 1.84 3gqiA1 PRO 745 HG3 -0.08 0.02 -0.01 -0.04 2.03 1.92 3gqiA1 PRO 745 HD2 -0.06 0.20 -0.19 -0.04 3.68 3.59 3gqiA1 PRO 745 HD3 -0.05 0.12 0.06 -0.04 3.65 3.73 3gqiA1 THR 746 H -0.08 0.02 0.17 -0.55 8.28 7.84 3gqiA1 THR 746 HA -0.19 0.26 0.67 -0.75 4.39 4.38 3gqiA1 THR 746 HB -0.05 -0.07 0.16 -0.04 4.32 4.32 3gqiA1 THR 746 HG23 -0.03 0.06 0.01 -0.04 1.22 1.22 3gqiA1 PHE 747 H -0.09 0.22 0.12 -0.55 8.34 8.03 3gqiA1 PHE 747 HA -0.18 0.12 0.45 -0.75 4.62 4.25 3gqiA1 PHE 747 HB2 -0.13 0.03 0.08 -0.04 3.15 3.08 3gqiA1 PHE 747 HB3 -0.17 0.07 -0.00 -0.04 3.06 2.92 3gqiA1 PHE 747 HD2 -0.30 -0.01 0.01 -0.04 7.28 6.94 3gqiA1 PHE 747 HE2 -0.31 -0.00 -0.03 -0.04 7.38 7.00 3gqiA1 PHE 747 HZ 0.08 0.03 -0.35 -0.04 7.32 7.04 3gqiA1 LYS 748 H 0.02 0.11 -0.18 -0.55 8.42 7.81 3gqiA1 LYS 748 HA 0.02 0.11 0.39 -0.75 4.32 4.08 3gqiA1 LYS 748 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 3gqiA1 LYS 748 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 3gqiA1 LYS 748 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.31 3gqiA1 LYS 748 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 3gqiA1 LYS 748 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 3gqiA1 LYS 748 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 3gqiA1 LYS 748 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3gqiA1 LYS 748 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3gqiA1 GLN 749 H -0.02 0.09 -0.28 -0.55 8.47 7.71 3gqiA1 GLN 749 HA -0.00 0.09 0.51 -0.75 4.36 4.20 3gqiA1 GLN 749 HB2 -0.05 0.03 0.15 -0.04 2.15 2.25 3gqiA1 GLN 749 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.99 3gqiA1 GLN 749 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 3gqiA1 GLN 749 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 3gqiA1 GLN 749 HE21 -0.03 0.09 -0.01 -0.04 6.97 6.98 3gqiA1 GLN 749 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 3gqiA1 LEU 750 H -0.04 0.43 -0.14 -0.55 8.37 8.07 3gqiA1 LEU 750 HA 0.02 0.03 0.46 -0.75 4.35 4.11 3gqiA1 LEU 750 HB2 -0.06 0.04 0.12 -0.04 1.64 1.70 3gqiA1 LEU 750 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 3gqiA1 LEU 750 HG -0.12 0.05 -0.10 -0.04 1.64 1.42 3gqiA1 LEU 750 HD13 -0.41 -0.00 -0.15 -0.04 0.93 0.33 3gqiA1 LEU 750 HD23 0.07 0.01 -0.04 -0.04 0.89 0.88 3gqiA1 VAL 751 H 0.03 0.62 -0.15 -0.55 8.24 8.18 3gqiA1 VAL 751 HA 0.12 0.04 0.38 -0.75 4.13 3.92 3gqiA1 VAL 751 HB 0.04 0.07 0.11 -0.04 2.12 2.29 3gqiA1 VAL 751 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 3gqiA1 VAL 751 HG23 -0.04 0.04 -0.18 -0.04 0.95 0.74 3gqiA1 GLU 752 H 0.05 0.45 -0.17 -0.55 8.60 8.38 3gqiA1 GLU 752 HA 0.08 0.03 0.41 -0.75 4.29 4.06 3gqiA1 GLU 752 HB2 0.03 0.09 0.20 -0.04 2.09 2.36 3gqiA1 GLU 752 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 3gqiA1 GLU 752 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 3gqiA1 GLU 752 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 3gqiA1 ASP 753 H 0.04 0.62 -0.16 -0.55 8.40 8.35 3gqiA1 ASP 753 HA 0.02 0.03 0.45 -0.75 4.63 4.37 3gqiA1 ASP 753 HB2 0.03 0.07 0.18 -0.04 2.71 2.95 3gqiA1 ASP 753 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 3gqiA1 LEU 754 H 0.10 0.66 -0.06 -0.55 8.37 8.52 3gqiA1 LEU 754 HA 0.07 -0.07 0.37 -0.75 4.35 3.97 3gqiA1 LEU 754 HB2 0.21 0.43 0.22 -0.04 1.64 2.46 3gqiA1 LEU 754 HB3 0.34 -0.04 -0.03 -0.04 1.64 1.87 3gqiA1 LEU 754 HG 0.26 -0.04 -0.06 -0.04 1.64 1.76 3gqiA1 LEU 754 HD13 0.14 -0.03 -0.00 -0.04 0.93 1.00 3gqiA1 LEU 754 HD23 0.31 0.01 -0.14 -0.04 0.89 1.04 3gqiA1 ASP 755 H 0.09 0.41 -0.52 -0.55 8.40 7.84 3gqiA1 ASP 755 HA -0.40 0.01 0.48 -0.75 4.63 3.96 3gqiA1 ASP 755 HB2 0.19 0.10 0.08 -0.04 2.71 3.03 3gqiA1 ASP 755 HB3 0.04 0.13 0.17 -0.04 2.70 3.00 3gqiA1 ARG 756 H -0.01 0.50 -0.06 -0.55 8.46 8.34 3gqiA1 ARG 756 HA -0.03 0.03 0.39 -0.75 4.34 3.97 3gqiA1 ARG 756 HB2 -0.01 0.03 0.16 -0.04 1.90 2.04 3gqiA1 ARG 756 HB3 -0.01 0.15 0.22 -0.04 1.80 2.12 3gqiA1 ARG 756 HG2 -0.02 -0.04 -0.22 -0.04 1.67 1.35 3gqiA1 ARG 756 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3gqiA1 ARG 756 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3gqiA1 ARG 756 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3gqiA1 ILE 757 H -0.02 0.49 -0.11 -0.55 8.25 8.06 3gqiA1 ILE 757 HA -0.02 0.03 0.41 -0.75 4.18 3.84 3gqiA1 ILE 757 HB 0.00 0.08 0.08 -0.04 1.89 2.01 3gqiA1 ILE 757 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.37 3gqiA1 ILE 757 HG13 -0.01 0.15 0.01 -0.04 1.21 1.32 3gqiA1 ILE 757 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3gqiA1 ILE 757 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.69 3gqiA1 VAL 758 H -0.11 0.54 -0.30 -0.55 8.24 7.82 3gqiA1 VAL 758 HA -0.06 -0.05 0.45 -0.75 4.13 3.73 3gqiA1 VAL 758 HB -0.36 0.20 0.22 -0.04 2.12 2.14 3gqiA1 VAL 758 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.64 3gqiA1 VAL 758 HG23 -0.18 -0.00 -0.04 -0.04 0.95 0.68 3gqiA1 ALA 759 H -0.10 0.52 -0.10 -0.55 8.40 8.18 3gqiA1 ALA 759 HA -0.05 0.04 0.43 -0.75 4.34 4.01 3gqiA1 ALA 759 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 3gqiA1 LEU 760 H -0.04 0.35 -0.30 -0.55 8.37 7.83 3gqiA1 LEU 760 HA -0.02 0.11 0.60 -0.75 4.35 4.29 3gqiA1 LEU 760 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 3gqiA1 LEU 760 HB3 -0.02 0.09 0.15 -0.04 1.64 1.82 3gqiA1 LEU 760 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 3gqiA1 LEU 760 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3gqiA1 LEU 760 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 3gqiA1 THR 761 H -0.02 0.62 -0.03 -0.55 8.28 8.29 3gqiA1 THR 761 HA -0.01 0.01 0.50 -0.75 4.39 4.14 3gqiA1 THR 761 HB -0.00 0.04 0.14 -0.04 4.32 4.45 3gqiA1 THR 761 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.00 3gqiA1 SER 762 H -0.02 0.56 -0.08 -0.55 8.46 8.38 3gqiA1 SER 762 HA -0.00 -0.02 0.65 -0.75 4.49 4.36 3gqiA1 SER 762 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.89 3gqiA1 SER 762 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 3gqiA1 ASN 763 H -0.00 0.15 0.05 -0.55 8.53 8.18 3gqiA1 ASN 763 HA -0.01 0.18 0.41 -0.75 4.76 4.59 3gqiA1 ASN 763 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 3gqiA1 ASN 763 HB3 -0.00 -0.05 0.22 -0.04 2.79 2.91 3gqiA1 ASN 763 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.93 3gqiA1 ASN 763 HD22 -0.00 0.06 0.01 -0.04 7.74 7.77 3gqiA1 GLN 764 H -0.01 0.91 0.08 -0.55 8.47 8.90 3gqiA1 GLN 764 HA -0.00 0.06 0.78 -0.75 4.36 4.45 3gqiA1 GLN 764 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 3gqiA1 GLN 764 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 3gqiA1 GLN 764 HG2 -0.00 -0.07 -0.41 -0.04 2.40 1.87 3gqiA1 GLN 764 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.23 3gqiA1 GLN 764 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3gqiA1 GLN 764 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 3gqiA1 GLU 765 H -0.00 0.11 0.00 -0.55 8.60 8.16 3gqiA1 GLU 765 HA -0.01 0.22 0.43 -0.75 4.29 4.17 3gqiA1 GLU 765 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 3gqiA1 GLU 765 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 3gqiA1 GLU 765 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.25 3gqiA1 GLU 765 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.23 3gqiA1 LEU 767 HA -0.00 -0.09 0.23 -0.75 4.35 3.73 3gqiA1 LEU 767 HB2 0.00 -0.01 0.07 -0.04 1.64 1.65 3gqiA1 LEU 767 HB3 0.00 -0.00 -0.14 -0.04 1.64 1.45 3gqiA1 LEU 767 HG 0.00 0.02 0.08 -0.04 1.64 1.70 3gqiA1 LEU 767 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 3gqiA1 LEU 767 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 3gqiA1 ASP 768 H -0.00 0.13 0.09 -0.55 8.40 8.07 3gqiA1 ASP 768 HA -0.00 0.14 0.78 -0.75 4.63 4.79 3gqiA1 ASP 768 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 3gqiA1 ASP 768 HB3 -0.00 -0.01 0.21 -0.04 2.70 2.86 3gqiA1 LEU 769 H 0.00 0.24 0.02 -0.55 8.37 8.08 3gqiA1 LEU 769 HA 0.00 0.17 0.72 -0.75 4.35 4.49 3gqiA1 LEU 769 HB2 0.00 -0.00 0.17 -0.04 1.64 1.77 3gqiA1 LEU 769 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 3gqiA1 LEU 769 HG 0.00 0.13 -0.16 -0.04 1.64 1.57 3gqiA1 LEU 769 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3gqiA1 LEU 769 HD23 0.00 0.02 -0.23 -0.04 0.89 0.63 3gqiA1 SER 770 H 0.00 0.42 -0.40 -0.55 8.46 7.94 3gqiA1 SER 770 HA 0.00 0.12 0.20 -0.75 4.49 4.06 3gqiA1 SER 770 HB2 0.00 -0.01 0.03 -0.04 3.95 3.94 3gqiA1 SER 770 HB3 0.00 0.20 0.02 -0.04 3.93 4.11