============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 18 1.000 27.796 4.608 5.303 -99.200 -91.000 PHE 29 1.000 22.460 14.603 1.220 -99.200 -91.000 PHE 30 1.000 23.025 6.054 3.919 -99.200 -91.000 PHE 31 1.000 27.154 13.858 5.366 -99.200 -91.000 PHE 35 1.000 35.632 9.351 -0.731 -99.200 -91.000 TRP 37 1.040 28.069 6.254 -1.429 -99.200 -91.000 TRP6 37 1.020 29.888 6.467 0.074 -99.200 -91.000 PHE 55 1.000 25.774 17.785 -2.677 -99.200 -91.000 TRP 56 1.040 26.752 21.302 3.011 -99.200 -91.000 TRP6 56 1.020 26.111 19.062 2.587 -99.200 -91.000 TYR 67 0.840 21.082 19.155 14.605 -99.200 -91.000 PHE 77 1.000 27.109 19.361 7.476 -99.200 -91.000 PHE 78 1.000 27.033 18.990 16.412 -99.200 -91.000 TYR 83 0.840 28.093 25.119 16.860 -99.200 -91.000 TRP 84 1.040 32.376 24.497 9.664 -99.200 -91.000 TRP6 84 1.020 33.509 22.882 10.969 -99.200 -91.000 TYR 86 0.840 27.887 24.830 5.273 -99.200 -91.000 TYR 95 0.840 27.229 29.259 13.112 -99.200 -91.000 PHE 115 1.000 17.015 11.854 17.398 -99.200 -91.000 TRP 117 1.040 12.238 12.655 21.007 -99.200 -91.000 TRP6 117 1.020 11.530 10.903 19.646 -99.200 -91.000 TYR 124 0.840 16.341 14.377 22.737 -99.200 -91.000 PHE 126 1.000 21.565 10.607 21.639 -99.200 -91.000 PHE 131 1.000 19.946 11.772 26.966 -99.200 -91.000 TRP 132 1.040 25.057 17.905 27.390 -99.200 -91.000 TRP6 132 1.020 26.797 16.368 26.944 -99.200 -91.000 TYR 134 0.840 20.759 24.149 21.097 -99.200 -91.000 PHE 145 1.000 18.378 17.089 29.378 -99.200 -91.000 TRP 153 1.040 17.866 8.211 25.101 -99.200 -91.000 TRP6 153 1.020 16.255 8.823 23.465 -99.200 -91.000 HIS 171 0.900 8.405 3.342 13.832 -99.200 -91.000 TYR 173 0.840 14.324 4.228 11.099 -99.200 -91.000 PHE 174 1.000 18.008 6.050 19.046 -99.200 -91.000 PHE 175 1.000 21.068 4.326 11.005 -99.200 -91.000 TYR 179 0.840 24.169 -6.189 13.596 -99.200 -91.000 TYR 180 0.840 17.685 -0.711 10.982 -99.200 -91.000 PHE 193 1.000 17.536 -7.442 16.156 -99.200 -91.000 TRP 200 1.040 18.554 1.896 7.296 -99.200 -91.000 TRP6 200 1.020 17.614 4.065 7.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rtgA1 THR 458 HA 0.01 -0.06 0.15 -0.75 4.39 3.74 1rtgA1 THR 458 HB 0.01 -0.04 -0.07 -0.04 4.32 4.19 1rtgA1 THR 458 HG23 0.01 -0.02 0.02 -0.04 1.22 1.20 1rtgA1 PRO 459 HA 0.02 -0.03 0.48 -0.51 4.44 4.40 1rtgA1 PRO 459 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 1rtgA1 PRO 459 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1rtgA1 PRO 459 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1rtgA1 PRO 459 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 1rtgA1 PRO 459 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1rtgA1 PRO 459 HD3 0.01 0.09 0.15 -0.04 3.65 3.86 1rtgA1 THR 460 H 0.02 0.10 0.22 -0.55 8.28 8.07 1rtgA1 THR 460 HA 0.02 0.19 0.93 -0.75 4.39 4.77 1rtgA1 THR 460 HB 0.02 0.01 0.13 -0.04 4.32 4.45 1rtgA1 THR 460 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 1rtgA1 LEU 461 H 0.02 0.11 0.16 -0.55 8.37 8.11 1rtgA1 LEU 461 HA 0.02 0.07 0.72 -0.75 4.35 4.41 1rtgA1 LEU 461 HB2 0.02 -0.02 0.14 -0.04 1.64 1.74 1rtgA1 LEU 461 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 1rtgA1 LEU 461 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 1rtgA1 LEU 461 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1rtgA1 LEU 461 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1rtgA1 GLY 462 H 0.02 0.03 0.14 -0.55 8.43 8.08 1rtgA1 GLY 462 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1rtgA1 GLY 462 HA3 0.03 0.01 0.37 -0.51 4.01 3.91 1rtgA1 PRO 463 HA 0.08 0.10 0.57 -0.51 4.44 4.68 1rtgA1 PRO 463 HB2 0.23 0.08 -0.09 -0.04 2.28 2.47 1rtgA1 PRO 463 HB3 0.12 0.01 0.11 -0.04 2.02 2.22 1rtgA1 PRO 463 HG2 0.12 0.00 0.09 -0.04 2.03 2.19 1rtgA1 PRO 463 HG3 0.08 0.06 0.06 -0.04 2.03 2.20 1rtgA1 PRO 463 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 1rtgA1 PRO 463 HD3 0.05 0.08 0.25 -0.04 3.65 3.99 1rtgA1 VAL 464 H 0.08 0.09 0.13 -0.55 8.24 7.99 1rtgA1 VAL 464 HA 0.09 0.12 0.59 -0.75 4.13 4.18 1rtgA1 VAL 464 HB 0.02 0.01 0.07 -0.04 2.12 2.19 1rtgA1 VAL 464 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 1rtgA1 VAL 464 HG23 0.03 0.00 -0.10 -0.04 0.95 0.84 1rtgA1 THR 465 H -0.02 0.08 0.12 -0.55 8.28 7.91 1rtgA1 THR 465 HA -0.78 0.10 0.45 -0.75 4.39 3.41 1rtgA1 THR 465 HB -0.13 -0.05 0.12 -0.04 4.32 4.22 1rtgA1 THR 465 HG23 -0.42 0.03 -0.03 -0.04 1.22 0.76 1rtgA1 PRO 466 HA -0.00 0.06 0.54 -0.51 4.44 4.53 1rtgA1 PRO 466 HB2 0.15 -0.02 -0.15 -0.04 2.28 2.22 1rtgA1 PRO 466 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1rtgA1 PRO 466 HG2 0.31 0.01 0.00 -0.04 2.03 2.31 1rtgA1 PRO 466 HG3 0.11 0.13 0.01 -0.04 2.03 2.24 1rtgA1 PRO 466 HD2 -0.23 0.06 0.19 -0.04 3.68 3.66 1rtgA1 PRO 466 HD3 -0.49 0.18 0.28 -0.04 3.65 3.57 1rtgA1 GLU 467 H -0.02 0.17 0.06 -0.55 8.60 8.26 1rtgA1 GLU 467 HA 0.04 0.19 0.76 -0.75 4.29 4.53 1rtgA1 GLU 467 HB2 -0.03 0.01 0.15 -0.04 2.09 2.19 1rtgA1 GLU 467 HB3 -0.03 -0.17 0.04 -0.04 1.99 1.79 1rtgA1 GLU 467 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 1rtgA1 GLU 467 HG3 -0.00 0.07 -0.08 -0.04 2.34 2.29 1rtgA1 ILE 468 H -0.11 0.26 0.02 -0.55 8.25 7.87 1rtgA1 ILE 468 HA -0.35 0.06 0.02 -0.75 4.18 3.16 1rtgA1 ILE 468 HB -0.39 0.02 -0.10 -0.04 1.89 1.38 1rtgA1 ILE 468 HG12 -0.15 -0.00 0.06 -0.04 1.49 1.36 1rtgA1 ILE 468 HG13 -0.16 -0.10 0.02 -0.04 1.21 0.92 1rtgA1 ILE 468 HG23 -1.31 0.02 -0.09 -0.04 0.93 -0.50 1rtgA1 ILE 468 HD13 -0.28 0.03 -0.05 -0.04 0.88 0.54 1rtgA1 CYS 469 H -0.10 0.02 -0.11 -0.55 8.50 7.76 1rtgA1 CYS 469 HA -0.11 0.25 0.94 -0.75 4.58 4.92 1rtgA1 CYS 469 HB2 -0.06 -0.02 0.05 -0.04 2.97 2.90 1rtgA1 CYS 469 HB3 -0.06 -0.00 0.03 -0.04 2.97 2.90 1rtgA1 LYS 470 H -0.07 0.01 -0.08 -0.55 8.42 7.72 1rtgA1 LYS 470 HA -0.04 0.07 0.42 -0.75 4.32 4.01 1rtgA1 LYS 470 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.87 1rtgA1 LYS 470 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.71 1rtgA1 LYS 470 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1rtgA1 LYS 470 HG3 -0.02 0.02 0.02 -0.04 1.46 1.43 1rtgA1 LYS 470 HD2 -0.04 -0.14 -0.02 -0.04 1.69 1.44 1rtgA1 LYS 470 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.60 1rtgA1 LYS 470 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1rtgA1 LYS 470 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1rtgA1 GLN 471 H -0.08 0.42 -0.11 -0.55 8.47 8.16 1rtgA1 GLN 471 HA -0.06 0.18 0.91 -0.75 4.36 4.64 1rtgA1 GLN 471 HB2 -0.07 0.04 -0.03 -0.04 2.15 2.06 1rtgA1 GLN 471 HB3 -0.05 -0.00 -0.04 -0.04 2.02 1.89 1rtgA1 GLN 471 HG2 -0.07 0.15 0.11 -0.04 2.40 2.55 1rtgA1 GLN 471 HG3 -0.10 0.03 -0.22 -0.04 2.39 2.06 1rtgA1 GLN 471 HE21 -0.01 0.06 -0.05 -0.04 6.97 6.93 1rtgA1 GLN 471 HE22 -0.04 0.08 -0.10 -0.04 7.69 7.59 1rtgA1 ASP 472 H -0.07 0.12 0.08 -0.55 8.40 7.98 1rtgA1 ASP 472 HA -0.13 0.10 0.56 -0.75 4.63 4.42 1rtgA1 ASP 472 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.70 1rtgA1 ASP 472 HB3 -0.09 -0.00 -0.00 -0.04 2.70 2.57 1rtgA1 ILE 473 H -0.27 0.27 0.14 -0.55 8.25 7.84 1rtgA1 ILE 473 HA -0.24 0.17 0.88 -0.75 4.18 4.24 1rtgA1 ILE 473 HB -0.82 -0.00 -0.02 -0.04 1.89 1.01 1rtgA1 ILE 473 HG12 -0.19 0.01 -0.34 -0.04 1.49 0.92 1rtgA1 ILE 473 HG13 -0.26 0.14 -0.54 -0.04 1.21 0.52 1rtgA1 ILE 473 HG23 -0.52 0.00 -0.25 -0.04 0.93 0.12 1rtgA1 ILE 473 HD13 -0.33 -0.03 -0.34 -0.04 0.88 0.13 1rtgA1 VAL 474 H -0.20 0.24 0.06 -0.55 8.24 7.80 1rtgA1 VAL 474 HA -0.16 0.14 0.75 -0.75 4.13 4.10 1rtgA1 VAL 474 HB -0.05 -0.01 0.17 -0.04 2.12 2.18 1rtgA1 VAL 474 HG13 0.01 0.04 -0.02 -0.04 0.97 0.96 1rtgA1 VAL 474 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1rtgA1 PHE 475 H -0.04 0.10 -0.02 -0.55 8.34 7.83 1rtgA1 PHE 475 HA 0.11 0.08 0.60 -0.75 4.62 4.66 1rtgA1 PHE 475 HB2 0.03 -0.05 -0.02 -0.04 3.15 3.06 1rtgA1 PHE 475 HB3 0.17 0.13 0.15 -0.04 3.06 3.46 1rtgA1 PHE 475 HD2 0.10 0.04 -0.22 -0.04 7.28 7.16 1rtgA1 PHE 475 HE2 -0.48 -0.01 -0.18 -0.04 7.38 6.67 1rtgA1 PHE 475 HZ -0.69 -0.00 -0.13 -0.04 7.32 6.46 1rtgA1 ASP 476 H 0.35 0.52 0.38 -0.55 8.40 9.10 1rtgA1 ASP 476 HA 0.12 0.13 0.67 -0.75 4.63 4.80 1rtgA1 ASP 476 HB2 0.22 -0.12 0.01 -0.04 2.71 2.77 1rtgA1 ASP 476 HB3 0.11 0.40 0.18 -0.04 2.70 3.35 1rtgA1 GLY 477 H 0.26 0.21 0.09 -0.55 8.43 8.44 1rtgA1 GLY 477 HA2 0.00 0.24 0.54 -0.51 4.01 4.28 1rtgA1 GLY 477 HA3 -0.03 -0.04 0.21 -0.51 4.01 3.64 1rtgA1 ILE 478 H -0.10 0.33 0.28 -0.55 8.25 8.21 1rtgA1 ILE 478 HA -0.16 0.35 0.87 -0.75 4.18 4.48 1rtgA1 ILE 478 HB -0.54 -0.08 0.03 -0.04 1.89 1.25 1rtgA1 ILE 478 HG12 -0.38 0.06 0.04 -0.04 1.49 1.17 1rtgA1 ILE 478 HG13 -0.23 -0.05 -0.49 -0.04 1.21 0.40 1rtgA1 ILE 478 HG23 -0.84 0.01 -0.11 -0.04 0.93 -0.06 1rtgA1 ILE 478 HD13 -0.98 -0.01 -0.13 -0.04 0.88 -0.29 1rtgA1 ALA 479 H -0.08 0.56 0.31 -0.55 8.40 8.64 1rtgA1 ALA 479 HA -0.02 0.05 0.56 -0.75 4.34 4.17 1rtgA1 ALA 479 HB3 -0.03 0.09 -0.13 -0.04 1.41 1.29 1rtgA1 GLN 480 H 0.06 0.16 0.17 -0.55 8.47 8.31 1rtgA1 GLN 480 HA 0.13 0.38 0.91 -0.75 4.36 5.03 1rtgA1 GLN 480 HB2 0.10 -0.02 0.00 -0.04 2.15 2.19 1rtgA1 GLN 480 HB3 0.11 -0.04 0.20 -0.04 2.02 2.25 1rtgA1 GLN 480 HG2 0.10 -0.13 -0.28 -0.04 2.40 2.04 1rtgA1 GLN 480 HG3 0.11 0.18 -0.52 -0.04 2.39 2.11 1rtgA1 GLN 480 HE21 0.07 -0.08 0.05 -0.04 6.97 6.97 1rtgA1 GLN 480 HE22 0.07 0.30 -0.05 -0.04 7.69 7.97 1rtgA1 ILE 481 H 0.23 0.70 0.15 -0.55 8.25 8.78 1rtgA1 ILE 481 HA 0.01 0.09 0.82 -0.75 4.18 4.35 1rtgA1 ILE 481 HB -0.33 0.03 0.02 -0.04 1.89 1.56 1rtgA1 ILE 481 HG12 -0.22 0.03 -0.19 -0.04 1.49 1.08 1rtgA1 ILE 481 HG13 -0.11 -0.07 -0.63 -0.04 1.21 0.36 1rtgA1 ILE 481 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1rtgA1 ILE 481 HD13 -0.33 0.01 -0.21 -0.04 0.88 0.31 1rtgA1 ARG 482 H 0.06 0.18 0.05 -0.55 8.46 8.19 1rtgA1 ARG 482 HA 0.07 0.03 0.34 -0.75 4.34 4.02 1rtgA1 ARG 482 HB2 0.09 0.08 -0.21 -0.04 1.90 1.81 1rtgA1 ARG 482 HB3 0.07 0.01 0.18 -0.04 1.80 2.02 1rtgA1 ARG 482 HG2 0.06 0.02 0.06 -0.04 1.67 1.77 1rtgA1 ARG 482 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 1rtgA1 ARG 482 HD2 0.07 0.17 0.02 -0.04 3.22 3.44 1rtgA1 ARG 482 HD3 0.08 -0.03 -0.09 -0.04 3.22 3.13 1rtgA1 GLY 483 H 0.08 0.07 -0.24 -0.55 8.43 7.80 1rtgA1 GLY 483 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 1rtgA1 GLY 483 HA3 0.07 0.19 0.63 -0.51 4.01 4.38 1rtgA1 GLU 484 H 0.16 0.49 -0.47 -0.55 8.60 8.24 1rtgA1 GLU 484 HA 0.03 0.04 0.73 -0.75 4.29 4.33 1rtgA1 GLU 484 HB2 0.29 0.05 -0.04 -0.04 2.09 2.35 1rtgA1 GLU 484 HB3 -0.20 0.03 -0.07 -0.04 1.99 1.72 1rtgA1 GLU 484 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1rtgA1 GLU 484 HG3 0.09 0.11 0.02 -0.04 2.34 2.52 1rtgA1 ILE 485 H -0.03 0.62 0.44 -0.55 8.25 8.73 1rtgA1 ILE 485 HA 0.06 0.12 0.80 -0.75 4.18 4.41 1rtgA1 ILE 485 HB -0.00 0.03 0.20 -0.04 1.89 2.08 1rtgA1 ILE 485 HG12 0.09 -0.05 -0.06 -0.04 1.49 1.42 1rtgA1 ILE 485 HG13 0.04 -0.11 0.09 -0.04 1.21 1.19 1rtgA1 ILE 485 HG23 -0.30 -0.00 -0.19 -0.04 0.93 0.40 1rtgA1 ILE 485 HD13 0.10 0.01 -0.05 -0.04 0.88 0.91 1rtgA1 PHE 486 H 0.17 0.86 0.44 -0.55 8.34 9.26 1rtgA1 PHE 486 HA -0.12 0.32 1.08 -0.75 4.62 5.15 1rtgA1 PHE 486 HB2 0.07 -0.01 0.09 -0.04 3.15 3.26 1rtgA1 PHE 486 HB3 -0.50 -0.00 -0.09 -0.04 3.06 2.43 1rtgA1 PHE 486 HD2 -0.13 0.02 -0.19 -0.04 7.28 6.94 1rtgA1 PHE 486 HE2 -0.41 0.06 -0.10 -0.04 7.38 6.89 1rtgA1 PHE 486 HZ -0.30 0.01 -0.10 -0.04 7.32 6.89 1rtgA1 PHE 487 H 0.10 0.52 0.31 -0.55 8.34 8.72 1rtgA1 PHE 487 HA -0.21 0.19 0.94 -0.75 4.62 4.79 1rtgA1 PHE 487 HB2 -0.20 -0.05 0.11 -0.04 3.15 2.97 1rtgA1 PHE 487 HB3 -1.54 0.02 -0.04 -0.04 3.06 1.45 1rtgA1 PHE 487 HD2 -0.58 0.05 -0.13 -0.04 7.28 6.57 1rtgA1 PHE 487 HE2 -0.16 -0.00 -0.20 -0.04 7.38 6.98 1rtgA1 PHE 487 HZ 0.28 0.07 -0.23 -0.04 7.32 7.40 1rtgA1 PHE 488 H 0.44 0.67 0.28 -0.55 8.34 9.17 1rtgA1 PHE 488 HA 0.35 0.31 1.05 -0.75 4.62 5.56 1rtgA1 PHE 488 HB2 0.15 -0.07 0.04 -0.04 3.15 3.23 1rtgA1 PHE 488 HB3 0.17 0.06 -0.04 -0.04 3.06 3.21 1rtgA1 PHE 488 HD2 0.09 0.11 -0.25 -0.04 7.28 7.19 1rtgA1 PHE 488 HE2 0.04 0.00 -0.20 -0.04 7.38 7.19 1rtgA1 PHE 488 HZ -0.26 -0.00 -0.18 -0.04 7.32 6.83 1rtgA1 LYS 489 H 0.49 0.68 0.04 -0.55 8.42 9.09 1rtgA1 LYS 489 HA 0.39 0.03 0.73 -0.75 4.32 4.71 1rtgA1 LYS 489 HB2 0.79 0.01 -0.27 -0.04 1.87 2.36 1rtgA1 LYS 489 HB3 0.92 -0.01 0.03 -0.04 1.79 2.69 1rtgA1 LYS 489 HG2 0.23 -0.03 -0.08 -0.04 1.46 1.54 1rtgA1 LYS 489 HG3 0.38 -0.00 -0.11 -0.04 1.46 1.68 1rtgA1 LYS 489 HD2 0.24 -0.06 0.20 -0.04 1.69 2.02 1rtgA1 LYS 489 HD3 0.12 0.06 0.06 -0.04 1.68 1.88 1rtgA1 LYS 489 HE2 0.02 -0.08 0.01 -0.04 2.99 2.89 1rtgA1 LYS 489 HE3 0.13 -0.04 0.00 -0.04 2.99 3.05 1rtgA1 ASP 490 H 0.21 0.13 0.17 -0.55 8.40 8.37 1rtgA1 ASP 490 HA 0.07 0.13 0.51 -0.75 4.63 4.59 1rtgA1 ASP 490 HB2 0.17 0.15 0.13 -0.04 2.71 3.12 1rtgA1 ASP 490 HB3 -0.02 -0.00 0.30 -0.04 2.70 2.94 1rtgA1 ARG 491 H -0.42 0.12 0.27 -0.55 8.46 7.88 1rtgA1 ARG 491 HA -0.14 0.16 0.63 -0.75 4.34 4.23 1rtgA1 ARG 491 HB2 -0.27 -0.09 0.20 -0.04 1.90 1.70 1rtgA1 ARG 491 HB3 -0.26 0.06 0.15 -0.04 1.80 1.71 1rtgA1 ARG 491 HG2 -1.39 0.02 0.08 -0.04 1.67 0.34 1rtgA1 ARG 491 HG3 -0.89 -0.04 -0.08 -0.04 1.67 0.61 1rtgA1 ARG 491 HD2 -0.21 -0.00 0.06 -0.04 3.22 3.02 1rtgA1 ARG 491 HD3 -0.26 0.05 0.05 -0.04 3.22 3.02 1rtgA1 PHE 492 H -0.13 0.51 -0.18 -0.55 8.34 7.99 1rtgA1 PHE 492 HA -0.16 0.26 1.07 -0.75 4.62 5.03 1rtgA1 PHE 492 HB2 -0.20 0.04 0.01 -0.04 3.15 2.96 1rtgA1 PHE 492 HB3 -0.69 -0.00 0.15 -0.04 3.06 2.48 1rtgA1 PHE 492 HD2 -0.00 0.14 0.01 -0.04 7.28 7.39 1rtgA1 PHE 492 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 1rtgA1 PHE 492 HZ 0.02 0.06 -0.16 -0.04 7.32 7.20 1rtgA1 ILE 493 H -0.34 0.39 0.30 -0.55 8.25 8.05 1rtgA1 ILE 493 HA -0.00 0.41 0.82 -0.75 4.18 4.65 1rtgA1 ILE 493 HB -0.05 0.04 -0.39 -0.04 1.89 1.44 1rtgA1 ILE 493 HG12 -0.02 0.05 -0.18 -0.04 1.49 1.30 1rtgA1 ILE 493 HG13 -0.31 0.01 -0.10 -0.04 1.21 0.77 1rtgA1 ILE 493 HG23 0.08 0.01 -0.41 -0.04 0.93 0.57 1rtgA1 ILE 493 HD13 0.46 -0.01 -0.19 -0.04 0.88 1.09 1rtgA1 TRP 494 H 0.22 0.40 0.34 -0.55 7.97 8.38 1rtgA1 TRP 494 HA -0.01 0.18 0.77 -0.75 4.62 4.81 1rtgA1 TRP 494 HB2 0.00 -0.07 0.03 -0.04 3.23 3.16 1rtgA1 TRP 494 HB3 -0.04 0.04 -0.18 -0.04 3.23 3.02 1rtgA1 TRP 494 HD1 -0.03 0.14 -0.38 -0.04 7.22 6.91 1rtgA1 TRP 494 HE1 -0.03 0.05 -0.19 -0.04 10.20 9.99 1rtgA1 TRP 494 HE3 0.12 0.14 -0.25 -0.04 7.59 7.56 1rtgA1 TRP 494 HZ2 -0.08 0.23 -0.03 -0.04 7.44 7.52 1rtgA1 TRP 494 HZ3 0.37 -0.01 -0.26 -0.04 7.13 7.19 1rtgA1 TRP 494 HH2 0.07 0.01 -0.08 -0.04 7.19 7.15 1rtgA1 ARG 495 H 0.02 0.83 0.32 -0.55 8.46 9.08 1rtgA1 ARG 495 HA -0.23 0.37 1.16 -0.75 4.34 4.88 1rtgA1 ARG 495 HB2 -0.42 -0.03 -0.09 -0.04 1.90 1.32 1rtgA1 ARG 495 HB3 -1.33 0.02 -0.02 -0.04 1.80 0.43 1rtgA1 ARG 495 HG2 -0.44 -0.03 -0.18 -0.04 1.67 0.98 1rtgA1 ARG 495 HG3 -0.16 0.08 0.03 -0.04 1.67 1.58 1rtgA1 ARG 495 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1rtgA1 ARG 495 HD3 -0.11 -0.02 -0.04 -0.04 3.22 3.01 1rtgA1 THR 496 H -0.07 0.58 0.36 -0.55 8.28 8.60 1rtgA1 THR 496 HA -0.01 0.15 0.83 -0.75 4.39 4.61 1rtgA1 THR 496 HB 0.09 -0.01 -0.16 -0.04 4.32 4.21 1rtgA1 THR 496 HG23 0.19 0.01 -0.10 -0.04 1.22 1.28 1rtgA1 VAL 497 H -0.02 0.22 0.08 -0.55 8.24 7.97 1rtgA1 VAL 497 HA -0.01 0.08 1.05 -0.75 4.13 4.49 1rtgA1 VAL 497 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1rtgA1 VAL 497 HG13 -0.01 0.01 0.12 -0.04 0.97 1.05 1rtgA1 VAL 497 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1rtgA1 THR 498 H 0.01 0.16 0.26 -0.55 8.28 8.17 1rtgA1 THR 498 HA 0.00 -0.01 0.35 -0.75 4.39 3.98 1rtgA1 THR 498 HB 0.00 0.06 0.02 -0.04 4.32 4.36 1rtgA1 THR 498 HG23 0.02 -0.03 0.11 -0.04 1.22 1.28 1rtgA1 PRO 499 HA -0.15 0.26 0.98 -0.51 4.44 5.01 1rtgA1 PRO 499 HB2 -0.09 -0.38 0.22 -0.04 2.28 1.99 1rtgA1 PRO 499 HB3 -0.06 0.15 -0.09 -0.04 2.02 1.97 1rtgA1 PRO 499 HG2 -0.04 0.08 -0.04 -0.04 2.03 1.99 1rtgA1 PRO 499 HG3 -0.03 0.08 -0.13 -0.04 2.03 1.91 1rtgA1 PRO 499 HD2 -0.00 0.13 -0.25 -0.04 3.68 3.51 1rtgA1 PRO 499 HD3 -0.02 -0.18 -1.37 -0.04 3.65 2.05 1rtgA1 ARG 500 H -0.15 0.03 0.16 -0.55 8.46 7.95 1rtgA1 ARG 500 HA -0.38 0.25 0.65 -0.75 4.34 4.10 1rtgA1 ARG 500 HB2 -0.39 0.03 -0.01 -0.04 1.90 1.49 1rtgA1 ARG 500 HB3 -0.19 -0.11 0.01 -0.04 1.80 1.48 1rtgA1 ARG 500 HG2 -0.13 -0.05 0.04 -0.04 1.67 1.49 1rtgA1 ARG 500 HG3 -0.24 0.34 0.17 -0.04 1.67 1.90 1rtgA1 ARG 500 HD2 -0.08 -0.07 -0.00 -0.04 3.22 3.03 1rtgA1 ARG 500 HD3 -0.15 -0.02 0.01 -0.04 3.22 3.01 1rtgA1 ASP 501 H -0.08 -0.00 0.02 -0.55 8.40 7.79 1rtgA1 ASP 501 HA -0.05 0.24 0.95 -0.75 4.63 5.01 1rtgA1 ASP 501 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.62 1rtgA1 ASP 501 HB3 -0.03 0.05 0.01 -0.04 2.70 2.68 1rtgA1 LYS 502 H -0.04 0.14 0.05 -0.55 8.42 8.02 1rtgA1 LYS 502 HA -0.05 0.29 0.35 -0.75 4.32 4.16 1rtgA1 LYS 502 HB2 -0.02 -0.12 0.07 -0.04 1.87 1.77 1rtgA1 LYS 502 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.69 1rtgA1 LYS 502 HG2 -0.03 0.21 0.14 -0.04 1.46 1.73 1rtgA1 LYS 502 HG3 -0.02 -0.10 0.05 -0.04 1.46 1.35 1rtgA1 LYS 502 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1rtgA1 LYS 502 HD3 -0.05 0.13 0.05 -0.04 1.68 1.78 1rtgA1 LYS 502 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1rtgA1 LYS 502 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 1rtgA1 PRO 503 HA 0.05 0.09 0.43 -0.51 4.44 4.51 1rtgA1 PRO 503 HB2 0.12 -0.05 -0.19 -0.04 2.28 2.12 1rtgA1 PRO 503 HB3 0.16 -0.04 -0.31 -0.04 2.02 1.79 1rtgA1 PRO 503 HG2 -0.44 -0.04 -0.11 -0.04 2.03 1.39 1rtgA1 PRO 503 HG3 -0.07 0.12 -0.19 -0.04 2.03 1.85 1rtgA1 PRO 503 HD2 -0.12 0.01 0.12 -0.04 3.68 3.65 1rtgA1 PRO 503 HD3 -0.10 0.28 0.04 -0.04 3.65 3.82 1rtgA1 MET 504 H 0.05 0.72 0.40 -0.55 8.47 9.08 1rtgA1 MET 504 HA 0.06 0.08 0.64 -0.75 4.52 4.55 1rtgA1 MET 504 HB2 0.00 0.13 0.30 -0.04 2.15 2.54 1rtgA1 MET 504 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 1rtgA1 MET 504 HG2 0.00 -0.05 0.05 -0.04 2.63 2.59 1rtgA1 MET 504 HG3 0.01 -0.01 0.08 -0.04 2.56 2.60 1rtgA1 MET 504 HE3 -0.00 -0.02 0.05 -0.04 2.10 2.09 1rtgA1 GLY 505 H 0.07 0.37 0.28 -0.55 8.43 8.60 1rtgA1 GLY 505 HA2 -0.14 0.01 0.16 -0.51 4.01 3.53 1rtgA1 GLY 505 HA3 -0.28 0.09 0.66 -0.51 4.01 3.98 1rtgA1 PRO 506 HA -1.08 0.29 0.62 -0.51 4.44 3.76 1rtgA1 PRO 506 HB2 -0.61 0.07 0.11 -0.04 2.28 1.80 1rtgA1 PRO 506 HB3 -1.27 0.02 0.12 -0.04 2.02 0.84 1rtgA1 PRO 506 HG2 -0.20 -0.01 0.11 -0.04 2.03 1.89 1rtgA1 PRO 506 HG3 -0.22 0.04 0.11 -0.04 2.03 1.92 1rtgA1 PRO 506 HD2 -0.04 0.05 0.28 -0.04 3.68 3.94 1rtgA1 PRO 506 HD3 0.15 0.08 0.33 -0.04 3.65 4.17 1rtgA1 LEU 507 H -0.37 0.49 0.36 -0.55 8.37 8.30 1rtgA1 LEU 507 HA -0.10 0.17 0.77 -0.75 4.35 4.43 1rtgA1 LEU 507 HB2 0.05 -0.00 -0.04 -0.04 1.64 1.60 1rtgA1 LEU 507 HB3 -0.06 -0.04 0.14 -0.04 1.64 1.65 1rtgA1 LEU 507 HG -0.08 -0.02 -0.16 -0.04 1.64 1.34 1rtgA1 LEU 507 HD13 0.15 0.00 -0.10 -0.04 0.93 0.94 1rtgA1 LEU 507 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.73 1rtgA1 LEU 508 H -0.10 0.16 0.18 -0.55 8.37 8.06 1rtgA1 LEU 508 HA -0.06 0.40 1.08 -0.75 4.35 5.02 1rtgA1 LEU 508 HB2 -0.11 -0.08 0.11 -0.04 1.64 1.52 1rtgA1 LEU 508 HB3 -0.10 -0.03 0.10 -0.04 1.64 1.58 1rtgA1 LEU 508 HG -0.04 -0.02 -0.06 -0.04 1.64 1.47 1rtgA1 LEU 508 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.82 1rtgA1 LEU 508 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1rtgA1 VAL 509 H -0.03 0.79 0.19 -0.55 8.24 8.65 1rtgA1 VAL 509 HA 0.30 0.02 0.26 -0.75 4.13 3.95 1rtgA1 VAL 509 HB 0.04 0.05 0.02 -0.04 2.12 2.19 1rtgA1 VAL 509 HG13 0.24 0.03 -0.12 -0.04 0.97 1.08 1rtgA1 VAL 509 HG23 0.21 0.03 -0.33 -0.04 0.95 0.82 1rtgA1 ALA 510 H -0.06 0.08 -0.33 -0.55 8.40 7.55 1rtgA1 ALA 510 HA -0.06 0.20 0.08 -0.75 4.34 3.81 1rtgA1 ALA 510 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.28 1rtgA1 THR 511 H -0.20 0.38 -0.44 -0.55 8.28 7.48 1rtgA1 THR 511 HA -0.30 0.06 0.44 -0.75 4.39 3.84 1rtgA1 THR 511 HB -0.77 0.10 0.07 -0.04 4.32 3.69 1rtgA1 THR 511 HG23 -0.66 -0.01 -0.04 -0.04 1.22 0.47 1rtgA1 PHE 512 H -0.32 0.20 -0.31 -0.55 8.34 7.36 1rtgA1 PHE 512 HA -0.58 0.17 0.84 -0.75 4.62 4.29 1rtgA1 PHE 512 HB2 -2.08 0.04 -0.00 -0.04 3.15 1.07 1rtgA1 PHE 512 HB3 -1.86 -0.01 -0.06 -0.04 3.06 1.09 1rtgA1 PHE 512 HD2 -0.35 0.03 -0.08 -0.04 7.28 6.85 1rtgA1 PHE 512 HE2 -0.07 -0.03 -0.11 -0.04 7.38 7.13 1rtgA1 PHE 512 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1rtgA1 TRP 513 H -0.18 0.63 0.04 -0.55 7.97 7.91 1rtgA1 TRP 513 HA -0.29 0.17 0.84 -0.75 4.62 4.58 1rtgA1 TRP 513 HB2 -0.51 0.03 0.11 -0.04 3.23 2.82 1rtgA1 TRP 513 HB3 -0.88 -0.10 0.00 -0.04 3.23 2.21 1rtgA1 TRP 513 HD1 -1.78 -0.08 -0.09 -0.04 7.22 5.23 1rtgA1 TRP 513 HE1 -0.18 0.33 -0.02 -0.04 10.20 10.29 1rtgA1 TRP 513 HE3 -0.08 0.05 -0.02 -0.04 7.59 7.51 1rtgA1 TRP 513 HZ2 -0.29 0.02 -0.12 -0.04 7.44 7.00 1rtgA1 TRP 513 HZ3 0.02 -0.03 -0.12 -0.04 7.13 6.96 1rtgA1 TRP 513 HH2 -0.96 -0.01 -0.13 -0.04 7.19 6.05 1rtgA1 PRO 514 HA -0.04 0.07 0.51 -0.51 4.44 4.47 1rtgA1 PRO 514 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1rtgA1 PRO 514 HB3 -0.05 0.13 0.09 -0.04 2.02 2.14 1rtgA1 PRO 514 HG2 0.07 -0.04 0.04 -0.04 2.03 2.07 1rtgA1 PRO 514 HG3 -0.01 0.04 0.02 -0.04 2.03 2.05 1rtgA1 PRO 514 HD2 0.01 0.17 0.11 -0.04 3.68 3.93 1rtgA1 PRO 514 HD3 -0.11 0.23 -0.32 -0.04 3.65 3.41 1rtgA1 GLU 515 H 0.14 0.04 -0.26 -0.55 8.60 7.97 1rtgA1 GLU 515 HA 0.04 0.15 0.56 -0.75 4.29 4.29 1rtgA1 GLU 515 HB2 0.21 -0.05 -0.05 -0.04 2.09 2.15 1rtgA1 GLU 515 HB3 0.21 0.03 -0.02 -0.04 1.99 2.17 1rtgA1 GLU 515 HG2 0.13 0.02 -0.01 -0.04 2.34 2.45 1rtgA1 GLU 515 HG3 0.10 0.03 -0.05 -0.04 2.34 2.38 1rtgA1 LEU 516 H -0.18 0.06 -0.29 -0.55 8.37 7.41 1rtgA1 LEU 516 HA -1.04 0.01 0.30 -0.75 4.35 2.88 1rtgA1 LEU 516 HB2 -0.34 0.12 -0.00 -0.04 1.64 1.39 1rtgA1 LEU 516 HB3 -0.42 0.15 -0.14 -0.04 1.64 1.19 1rtgA1 LEU 516 HG -0.84 0.01 -0.10 -0.04 1.64 0.67 1rtgA1 LEU 516 HD13 -1.02 -0.03 -0.12 -0.04 0.93 -0.28 1rtgA1 LEU 516 HD23 -1.29 -0.01 -0.08 -0.04 0.89 -0.54 1rtgA1 PRO 517 HA -0.07 0.11 0.47 -0.51 4.44 4.44 1rtgA1 PRO 517 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.23 1rtgA1 PRO 517 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1rtgA1 PRO 517 HG2 -0.20 0.08 -0.09 -0.04 2.03 1.77 1rtgA1 PRO 517 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1rtgA1 PRO 517 HD2 -1.15 0.02 0.10 -0.04 3.68 2.61 1rtgA1 PRO 517 HD3 -0.67 0.16 0.09 -0.04 3.65 3.19 1rtgA1 GLU 518 H -0.03 0.11 0.09 -0.55 8.60 8.22 1rtgA1 GLU 518 HA -0.08 0.18 0.22 -0.75 4.29 3.86 1rtgA1 GLU 518 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 1rtgA1 GLU 518 HB3 -0.06 -0.05 0.18 -0.04 1.99 2.02 1rtgA1 GLU 518 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.31 1rtgA1 GLU 518 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1rtgA1 LYS 519 H -0.05 0.23 -0.70 -0.55 8.42 7.35 1rtgA1 LYS 519 HA 0.03 0.09 0.48 -0.75 4.32 4.17 1rtgA1 LYS 519 HB2 0.03 0.09 -0.07 -0.04 1.87 1.88 1rtgA1 LYS 519 HB3 0.03 -0.07 -0.09 -0.04 1.79 1.63 1rtgA1 LYS 519 HG2 0.07 0.23 -0.15 -0.04 1.46 1.56 1rtgA1 LYS 519 HG3 0.08 -0.12 0.14 -0.04 1.46 1.53 1rtgA1 LYS 519 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 1rtgA1 LYS 519 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 1rtgA1 LYS 519 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.94 1rtgA1 LYS 519 HE3 0.07 -0.08 -0.16 -0.04 2.99 2.77 1rtgA1 ILE 520 H 0.05 0.13 0.12 -0.55 8.25 8.00 1rtgA1 ILE 520 HA 0.02 0.18 0.95 -0.75 4.18 4.57 1rtgA1 ILE 520 HB 0.00 0.08 0.14 -0.04 1.89 2.07 1rtgA1 ILE 520 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.37 1rtgA1 ILE 520 HG13 -0.02 0.07 -0.41 -0.04 1.21 0.81 1rtgA1 ILE 520 HG23 -0.17 -0.00 -0.15 -0.04 0.93 0.57 1rtgA1 ILE 520 HD13 -0.59 -0.01 -0.24 -0.04 0.88 0.00 1rtgA1 ASP 521 H 0.13 0.58 0.39 -0.55 8.40 8.95 1rtgA1 ASP 521 HA 0.07 0.21 1.00 -0.75 4.63 5.16 1rtgA1 ASP 521 HB2 0.15 -0.13 0.04 -0.04 2.71 2.74 1rtgA1 ASP 521 HB3 0.08 0.36 0.19 -0.04 2.70 3.29 1rtgA1 ALA 522 H 0.15 0.20 0.31 -0.55 8.40 8.51 1rtgA1 ALA 522 HA 0.01 0.22 0.59 -0.75 4.34 4.41 1rtgA1 ALA 522 HB3 0.05 0.03 -0.24 -0.04 1.41 1.20 1rtgA1 VAL 523 H -0.01 0.33 0.24 -0.55 8.24 8.25 1rtgA1 VAL 523 HA -0.23 0.34 0.75 -0.75 4.13 4.23 1rtgA1 VAL 523 HB -0.67 0.05 -0.08 -0.04 2.12 1.38 1rtgA1 VAL 523 HG13 -0.54 -0.01 -0.23 -0.04 0.97 0.14 1rtgA1 VAL 523 HG23 -1.08 -0.01 -0.17 -0.04 0.95 -0.35 1rtgA1 TYR 524 H -0.35 0.49 0.33 -0.55 8.29 8.21 1rtgA1 TYR 524 HA -0.08 0.12 0.51 -0.75 4.56 4.36 1rtgA1 TYR 524 HB2 0.06 -0.12 0.15 -0.04 3.06 3.11 1rtgA1 TYR 524 HB3 0.06 0.22 -0.26 -0.04 2.98 2.96 1rtgA1 TYR 524 HD2 0.14 0.07 -0.33 -0.04 7.15 6.99 1rtgA1 TYR 524 HE2 0.15 -0.00 -0.22 -0.04 6.85 6.74 1rtgA1 GLU 525 H 0.16 0.18 0.20 -0.55 8.60 8.60 1rtgA1 GLU 525 HA -0.28 0.33 1.17 -0.75 4.29 4.75 1rtgA1 GLU 525 HB2 -0.10 -0.01 -0.04 -0.04 2.09 1.89 1rtgA1 GLU 525 HB3 0.02 0.03 0.19 -0.04 1.99 2.18 1rtgA1 GLU 525 HG2 0.03 -0.07 -0.26 -0.04 2.34 2.00 1rtgA1 GLU 525 HG3 -0.04 0.19 -0.10 -0.04 2.34 2.36 1rtgA1 ALA 526 H -0.18 0.53 0.22 -0.55 8.40 8.43 1rtgA1 ALA 526 HA 0.24 0.10 0.60 -0.75 4.34 4.53 1rtgA1 ALA 526 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1rtgA1 PRO 527 HA 0.07 0.09 0.43 -0.51 4.44 4.51 1rtgA1 PRO 527 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 1rtgA1 PRO 527 HB3 0.07 0.05 0.08 -0.04 2.02 2.19 1rtgA1 PRO 527 HG2 0.10 0.04 0.07 -0.04 2.03 2.20 1rtgA1 PRO 527 HG3 0.12 0.08 0.12 -0.04 2.03 2.31 1rtgA1 PRO 527 HD2 0.13 0.07 0.23 -0.04 3.68 4.06 1rtgA1 PRO 527 HD3 0.19 0.19 0.37 -0.04 3.65 4.35 1rtgA1 GLN 528 H 0.07 0.10 -0.08 -0.55 8.47 8.01 1rtgA1 GLN 528 HA 0.04 0.06 0.33 -0.75 4.36 4.05 1rtgA1 GLN 528 HB2 0.07 -0.06 0.05 -0.04 2.15 2.16 1rtgA1 GLN 528 HB3 0.05 0.08 -0.05 -0.04 2.02 2.06 1rtgA1 GLN 528 HG2 0.04 0.00 0.04 -0.04 2.40 2.44 1rtgA1 GLN 528 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.32 1rtgA1 GLN 528 HE21 0.03 0.05 0.02 -0.04 6.97 7.04 1rtgA1 GLN 528 HE22 0.05 0.07 -0.07 -0.04 7.69 7.70 1rtgA1 GLU 529 H 0.04 0.03 -0.32 -0.55 8.60 7.80 1rtgA1 GLU 529 HA 0.03 0.25 0.90 -0.75 4.29 4.72 1rtgA1 GLU 529 HB2 0.03 -0.07 -0.18 -0.04 2.09 1.83 1rtgA1 GLU 529 HB3 0.03 0.00 -0.03 -0.04 1.99 1.95 1rtgA1 GLU 529 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 1rtgA1 GLU 529 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 1rtgA1 GLU 530 H 0.04 0.23 -0.11 -0.55 8.60 8.22 1rtgA1 GLU 530 HA 0.03 0.03 0.36 -0.75 4.29 3.94 1rtgA1 GLU 530 HB2 0.04 0.12 -0.05 -0.04 2.09 2.16 1rtgA1 GLU 530 HB3 0.04 -0.06 0.23 -0.04 1.99 2.16 1rtgA1 GLU 530 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 1rtgA1 GLU 530 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 1rtgA1 LYS 531 H -0.02 0.14 0.06 -0.55 8.42 8.05 1rtgA1 LYS 531 HA 0.01 0.42 1.01 -0.75 4.32 5.00 1rtgA1 LYS 531 HB2 -0.05 -0.18 0.01 -0.04 1.87 1.61 1rtgA1 LYS 531 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.68 1rtgA1 LYS 531 HG2 0.01 0.10 -0.03 -0.04 1.46 1.51 1rtgA1 LYS 531 HG3 0.01 0.05 -0.30 -0.04 1.46 1.18 1rtgA1 LYS 531 HD2 -0.00 -0.08 -0.10 -0.04 1.69 1.47 1rtgA1 LYS 531 HD3 -0.04 -0.02 -0.15 -0.04 1.68 1.43 1rtgA1 LYS 531 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1rtgA1 LYS 531 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 1rtgA1 ALA 532 H -0.01 0.56 0.26 -0.55 8.40 8.66 1rtgA1 ALA 532 HA -0.37 0.16 0.95 -0.75 4.34 4.33 1rtgA1 ALA 532 HB3 -0.27 0.00 -0.00 -0.04 1.41 1.10 1rtgA1 VAL 533 H -0.72 0.71 0.35 -0.55 8.24 8.03 1rtgA1 VAL 533 HA -0.30 0.28 1.08 -0.75 4.13 4.43 1rtgA1 VAL 533 HB -1.09 -0.09 0.06 -0.04 2.12 0.96 1rtgA1 VAL 533 HG13 -0.38 0.01 -0.22 -0.04 0.97 0.33 1rtgA1 VAL 533 HG23 -0.51 -0.00 -0.22 -0.04 0.95 0.18 1rtgA1 PHE 534 H 0.04 0.66 0.29 -0.55 8.34 8.77 1rtgA1 PHE 534 HA -0.19 0.27 1.14 -0.75 4.62 5.08 1rtgA1 PHE 534 HB2 -0.06 -0.08 0.07 -0.04 3.15 3.05 1rtgA1 PHE 534 HB3 -0.22 0.06 -0.07 -0.04 3.06 2.79 1rtgA1 PHE 534 HD2 -0.37 0.04 -0.16 -0.04 7.28 6.75 1rtgA1 PHE 534 HE2 -1.20 0.01 -0.17 -0.04 7.38 5.98 1rtgA1 PHE 534 HZ -2.45 0.01 -0.15 -0.04 7.32 4.68 1rtgA1 PHE 535 H 0.25 0.66 0.36 -0.55 8.34 9.06 1rtgA1 PHE 535 HA 0.30 0.28 0.94 -0.75 4.62 5.39 1rtgA1 PHE 535 HB2 0.08 -0.08 0.11 -0.04 3.15 3.22 1rtgA1 PHE 535 HB3 0.10 0.02 -0.01 -0.04 3.06 3.13 1rtgA1 PHE 535 HD2 0.04 0.05 -0.25 -0.04 7.28 7.07 1rtgA1 PHE 535 HE2 0.02 -0.01 -0.23 -0.04 7.38 7.13 1rtgA1 PHE 535 HZ -0.05 -0.02 -0.21 -0.04 7.32 7.00 1rtgA1 ALA 536 H 0.44 0.73 0.16 -0.55 8.40 9.18 1rtgA1 ALA 536 HA 0.21 -0.01 0.67 -0.75 4.34 4.45 1rtgA1 ALA 536 HB3 0.28 0.04 0.02 -0.04 1.41 1.71 1rtgA1 GLY 537 H 0.16 0.14 0.16 -0.55 8.43 8.34 1rtgA1 GLY 537 HA2 0.11 0.10 0.45 -0.51 4.01 4.15 1rtgA1 GLY 537 HA3 0.13 0.04 0.59 -0.51 4.01 4.26 1rtgA1 ASN 538 H 0.08 0.13 0.19 -0.55 8.53 8.38 1rtgA1 ASN 538 HA 0.07 0.17 0.66 -0.75 4.76 4.91 1rtgA1 ASN 538 HB2 0.02 -0.05 0.24 -0.04 2.88 3.04 1rtgA1 ASN 538 HB3 0.03 0.09 0.12 -0.04 2.79 2.99 1rtgA1 ASN 538 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1rtgA1 ASN 538 HD22 -0.00 -0.09 0.13 -0.04 7.74 7.74 1rtgA1 GLU 539 H 0.16 0.34 -0.48 -0.55 8.60 8.06 1rtgA1 GLU 539 HA 0.00 0.19 0.83 -0.75 4.29 4.55 1rtgA1 GLU 539 HB2 -0.33 0.06 -0.05 -0.04 2.09 1.73 1rtgA1 GLU 539 HB3 -0.55 -0.01 -0.00 -0.04 1.99 1.39 1rtgA1 GLU 539 HG2 -0.10 0.11 -0.30 -0.04 2.34 2.01 1rtgA1 GLU 539 HG3 -0.01 -0.14 -0.32 -0.04 2.34 1.84 1rtgA1 TYR 540 H -0.31 0.46 0.28 -0.55 8.29 8.17 1rtgA1 TYR 540 HA 0.11 0.36 0.87 -0.75 4.56 5.16 1rtgA1 TYR 540 HB2 -0.56 0.06 -0.03 -0.04 3.06 2.49 1rtgA1 TYR 540 HB3 -0.31 -0.05 -0.21 -0.04 2.98 2.38 1rtgA1 TYR 540 HD2 -0.16 -0.00 -0.28 -0.04 7.15 6.67 1rtgA1 TYR 540 HE2 0.02 0.06 -0.31 -0.04 6.85 6.58 1rtgA1 TRP 541 H 0.47 0.58 0.33 -0.55 7.97 8.80 1rtgA1 TRP 541 HA -0.16 0.10 0.80 -0.75 4.62 4.60 1rtgA1 TRP 541 HB2 0.06 -0.03 0.02 -0.04 3.23 3.24 1rtgA1 TRP 541 HB3 -0.16 0.01 -0.09 -0.04 3.23 2.94 1rtgA1 TRP 541 HD1 -0.10 0.00 -0.17 -0.04 7.22 6.90 1rtgA1 TRP 541 HE1 -0.01 0.09 -0.14 -0.04 10.20 10.09 1rtgA1 TRP 541 HE3 0.00 0.15 -0.15 -0.04 7.59 7.55 1rtgA1 TRP 541 HZ2 -0.00 0.05 -0.06 -0.04 7.44 7.38 1rtgA1 TRP 541 HZ3 0.04 0.04 -0.18 -0.04 7.13 6.99 1rtgA1 TRP 541 HH2 0.02 0.03 -0.05 -0.04 7.19 7.14 1rtgA1 ILE 542 H -0.54 0.22 0.11 -0.55 8.25 7.49 1rtgA1 ILE 542 HA -0.17 0.35 0.99 -0.75 4.18 4.60 1rtgA1 ILE 542 HB -1.32 -0.03 0.03 -0.04 1.89 0.53 1rtgA1 ILE 542 HG12 -0.23 0.04 -0.06 -0.04 1.49 1.19 1rtgA1 ILE 542 HG13 -0.40 -0.07 -0.48 -0.04 1.21 0.22 1rtgA1 ILE 542 HG23 -0.22 0.00 -0.18 -0.04 0.93 0.49 1rtgA1 ILE 542 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.64 1rtgA1 TYR 543 H 0.11 0.63 0.27 -0.55 8.29 8.74 1rtgA1 TYR 543 HA 0.04 0.21 0.96 -0.75 4.56 5.01 1rtgA1 TYR 543 HB2 0.14 0.01 -0.05 -0.04 3.06 3.11 1rtgA1 TYR 543 HB3 0.25 0.03 -0.46 -0.04 2.98 2.76 1rtgA1 TYR 543 HD2 0.17 -0.08 -0.58 -0.04 7.15 6.62 1rtgA1 TYR 543 HE2 -0.05 0.04 -0.17 -0.04 6.85 6.64 1rtgA1 SER 544 H 0.18 0.56 0.18 -0.55 8.46 8.83 1rtgA1 SER 544 HA 0.08 0.15 0.65 -0.75 4.49 4.61 1rtgA1 SER 544 HB2 0.06 0.03 0.12 -0.04 3.95 4.12 1rtgA1 SER 544 HB3 0.10 -0.22 0.25 -0.04 3.93 4.02 1rtgA1 ALA 545 H 0.19 -0.19 0.09 -0.55 8.40 7.93 1rtgA1 ALA 545 HA 0.17 0.29 0.83 -0.75 4.34 4.88 1rtgA1 ALA 545 HB3 0.08 -0.02 0.12 -0.04 1.41 1.55 1rtgA1 SER 546 H 0.11 0.11 0.19 -0.55 8.46 8.33 1rtgA1 SER 546 HA -0.02 0.30 0.78 -0.75 4.49 4.79 1rtgA1 SER 546 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 1rtgA1 SER 546 HB3 -0.11 0.15 0.26 -0.04 3.93 4.19 1rtgA1 THR 547 H 0.25 -0.24 0.02 -0.55 8.28 7.76 1rtgA1 THR 547 HA 0.16 0.23 0.84 -0.75 4.39 4.86 1rtgA1 THR 547 HB 0.11 -0.14 0.21 -0.04 4.32 4.46 1rtgA1 THR 547 HG23 0.06 0.07 -0.06 -0.04 1.22 1.25 1rtgA1 LEU 548 H 0.10 0.20 0.14 -0.55 8.37 8.26 1rtgA1 LEU 548 HA -0.63 0.07 0.48 -0.75 4.35 3.52 1rtgA1 LEU 548 HB2 -0.18 -0.04 0.08 -0.04 1.64 1.46 1rtgA1 LEU 548 HB3 -0.05 -0.00 0.10 -0.04 1.64 1.65 1rtgA1 LEU 548 HG -0.09 0.22 -0.04 -0.04 1.64 1.69 1rtgA1 LEU 548 HD13 -0.59 -0.01 -0.06 -0.04 0.93 0.23 1rtgA1 LEU 548 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1rtgA1 GLU 549 H -0.23 0.56 0.37 -0.55 8.60 8.76 1rtgA1 GLU 549 HA 0.01 0.03 0.55 -0.75 4.29 4.13 1rtgA1 GLU 549 HB2 -0.16 -0.01 0.05 -0.04 2.09 1.93 1rtgA1 GLU 549 HB3 0.10 0.01 0.03 -0.04 1.99 2.09 1rtgA1 GLU 549 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.15 1rtgA1 GLU 549 HG3 -0.21 -0.01 -0.28 -0.04 2.34 1.79 1rtgA1 ARG 550 H 0.06 0.09 0.14 -0.55 8.46 8.20 1rtgA1 ARG 550 HA 0.01 0.05 0.46 -0.75 4.34 4.11 1rtgA1 ARG 550 HB2 0.01 0.00 0.13 -0.04 1.90 2.01 1rtgA1 ARG 550 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 1rtgA1 ARG 550 HG2 -0.03 0.05 -0.12 -0.04 1.67 1.52 1rtgA1 ARG 550 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1rtgA1 ARG 550 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1rtgA1 ARG 550 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1rtgA1 GLY 551 H -0.06 0.14 0.20 -0.55 8.43 8.16 1rtgA1 GLY 551 HA2 -0.17 -0.00 0.31 -0.51 4.01 3.63 1rtgA1 GLY 551 HA3 -0.27 0.13 0.62 -0.51 4.01 3.98 1rtgA1 TYR 552 H -0.02 0.25 -0.04 -0.55 8.29 7.93 1rtgA1 TYR 552 HA -0.40 0.17 0.59 -0.75 4.56 4.17 1rtgA1 TYR 552 HB2 -0.22 0.07 0.06 -0.04 3.06 2.92 1rtgA1 TYR 552 HB3 -0.42 -0.04 0.15 -0.04 2.98 2.63 1rtgA1 TYR 552 HD2 -0.44 0.10 -0.30 -0.04 7.15 6.46 1rtgA1 TYR 552 HE2 -0.18 0.01 -0.17 -0.04 6.85 6.46 1rtgA1 PRO 553 HA -0.76 0.25 0.52 -0.51 4.44 3.94 1rtgA1 PRO 553 HB2 -0.95 -0.00 -0.07 -0.04 2.28 1.21 1rtgA1 PRO 553 HB3 -2.55 -0.02 -0.05 -0.04 2.02 -0.63 1rtgA1 PRO 553 HG2 -0.37 0.01 0.02 -0.04 2.03 1.65 1rtgA1 PRO 553 HG3 -0.38 0.03 0.02 -0.04 2.03 1.66 1rtgA1 PRO 553 HD2 -0.18 0.12 0.24 -0.04 3.68 3.83 1rtgA1 PRO 553 HD3 -0.25 0.06 0.23 -0.04 3.65 3.65 1rtgA1 LYS 554 H -0.75 0.43 0.34 -0.55 8.42 7.88 1rtgA1 LYS 554 HA -0.33 0.24 0.92 -0.75 4.32 4.40 1rtgA1 LYS 554 HB2 -0.91 -0.07 0.07 -0.04 1.87 0.91 1rtgA1 LYS 554 HB3 -0.21 0.02 0.07 -0.04 1.79 1.63 1rtgA1 LYS 554 HG2 -0.45 0.10 0.09 -0.04 1.46 1.16 1rtgA1 LYS 554 HG3 -0.93 -0.03 -0.13 -0.04 1.46 0.33 1rtgA1 LYS 554 HD2 -0.46 -0.08 -0.09 -0.04 1.69 1.02 1rtgA1 LYS 554 HD3 -0.25 -0.02 -0.01 -0.04 1.68 1.35 1rtgA1 LYS 554 HE2 -1.72 -0.05 -0.21 -0.04 2.99 0.97 1rtgA1 LYS 554 HE3 -0.42 -0.04 -0.06 -0.04 2.99 2.42 1rtgA1 PRO 555 HA -0.03 0.35 0.74 -0.51 4.44 5.00 1rtgA1 PRO 555 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.22 1rtgA1 PRO 555 HB3 -0.05 0.09 0.16 -0.04 2.02 2.19 1rtgA1 PRO 555 HG2 -0.03 -0.09 0.12 -0.04 2.03 1.99 1rtgA1 PRO 555 HG3 -0.05 0.08 0.10 -0.04 2.03 2.11 1rtgA1 PRO 555 HD2 -0.13 0.13 0.28 -0.04 3.68 3.91 1rtgA1 PRO 555 HD3 -0.13 0.18 0.15 -0.04 3.65 3.81 1rtgA1 LEU 556 H 0.06 0.48 0.08 -0.55 8.37 8.44 1rtgA1 LEU 556 HA 0.06 0.05 0.13 -0.75 4.35 3.83 1rtgA1 LEU 556 HB2 -0.03 0.11 -0.09 -0.04 1.64 1.59 1rtgA1 LEU 556 HB3 -0.08 -0.05 -0.10 -0.04 1.64 1.36 1rtgA1 LEU 556 HG 0.08 -0.01 -0.32 -0.04 1.64 1.36 1rtgA1 LEU 556 HD13 0.00 0.09 -0.23 -0.04 0.93 0.75 1rtgA1 LEU 556 HD23 0.28 0.00 -0.31 -0.04 0.89 0.82 1rtgA1 THR 557 H -0.01 0.08 -0.55 -0.55 8.28 7.26 1rtgA1 THR 557 HA -0.06 0.23 0.45 -0.75 4.39 4.25 1rtgA1 THR 557 HB -0.02 0.01 0.05 -0.04 4.32 4.31 1rtgA1 THR 557 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.11 1rtgA1 SER 558 H 0.07 0.79 -0.23 -0.55 8.46 8.53 1rtgA1 SER 558 HA 0.02 0.07 0.38 -0.75 4.49 4.21 1rtgA1 SER 558 HB2 0.20 0.07 -0.02 -0.04 3.95 4.15 1rtgA1 SER 558 HB3 0.06 -0.00 0.07 -0.04 3.93 4.02 1rtgA1 LEU 559 H -0.05 0.37 -0.59 -0.55 8.37 7.55 1rtgA1 LEU 559 HA -0.00 0.13 0.48 -0.75 4.35 4.20 1rtgA1 LEU 559 HB2 -0.48 -0.02 -0.07 -0.04 1.64 1.03 1rtgA1 LEU 559 HB3 -0.27 0.03 -0.05 -0.04 1.64 1.31 1rtgA1 LEU 559 HG -0.59 -0.06 -0.10 -0.04 1.64 0.85 1rtgA1 LEU 559 HD13 -0.65 0.00 -0.15 -0.04 0.93 0.10 1rtgA1 LEU 559 HD23 -0.38 -0.02 -0.16 -0.04 0.89 0.29 1rtgA1 GLY 560 H -0.03 0.44 -0.32 -0.55 8.43 7.98 1rtgA1 GLY 560 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1rtgA1 GLY 560 HA3 0.02 0.06 0.75 -0.51 4.01 4.33 1rtgA1 LEU 561 H -0.17 0.15 -0.10 -0.55 8.37 7.70 1rtgA1 LEU 561 HA -0.56 0.11 0.56 -0.75 4.35 3.70 1rtgA1 LEU 561 HB2 -0.27 0.04 -0.20 -0.04 1.64 1.17 1rtgA1 LEU 561 HB3 -0.49 0.05 -0.11 -0.04 1.64 1.05 1rtgA1 LEU 561 HG -0.44 -0.01 -0.21 -0.04 1.64 0.94 1rtgA1 LEU 561 HD13 -0.32 -0.01 -0.15 -0.04 0.93 0.41 1rtgA1 LEU 561 HD23 -1.47 -0.01 -0.11 -0.04 0.89 -0.73 1rtgA1 PRO 562 HA -0.01 0.17 0.50 -0.51 4.44 4.59 1rtgA1 PRO 562 HB2 0.07 -0.09 0.02 -0.04 2.28 2.24 1rtgA1 PRO 562 HB3 0.10 0.10 0.10 -0.04 2.02 2.27 1rtgA1 PRO 562 HG2 0.05 -0.12 0.05 -0.04 2.03 1.97 1rtgA1 PRO 562 HG3 0.33 0.07 0.06 -0.04 2.03 2.45 1rtgA1 PRO 562 HD2 -0.60 0.04 0.17 -0.04 3.68 3.24 1rtgA1 PRO 562 HD3 0.03 0.23 0.17 -0.04 3.65 4.03 1rtgA1 PRO 563 HA -0.02 0.09 0.27 -0.51 4.44 4.27 1rtgA1 PRO 563 HB2 0.01 0.01 -0.06 -0.04 2.28 2.20 1rtgA1 PRO 563 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1rtgA1 PRO 563 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1rtgA1 PRO 563 HG3 -0.00 0.07 0.10 -0.04 2.03 2.15 1rtgA1 PRO 563 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 1rtgA1 PRO 563 HD3 0.01 0.17 0.24 -0.04 3.65 4.02 1rtgA1 ASP 564 H 0.02 0.03 -0.41 -0.55 8.40 7.49 1rtgA1 ASP 564 HA 0.03 0.11 0.50 -0.75 4.63 4.51 1rtgA1 ASP 564 HB2 0.06 -0.01 -0.03 -0.04 2.71 2.69 1rtgA1 ASP 564 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 1rtgA1 VAL 565 H -0.01 0.39 -0.22 -0.55 8.24 7.85 1rtgA1 VAL 565 HA 0.04 -0.04 0.44 -0.75 4.13 3.82 1rtgA1 VAL 565 HB -0.18 0.15 0.04 -0.04 2.12 2.10 1rtgA1 VAL 565 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.58 1rtgA1 VAL 565 HG23 -0.09 -0.03 -0.01 -0.04 0.95 0.78 1rtgA1 GLN 566 H 0.03 0.10 0.22 -0.55 8.47 8.27 1rtgA1 GLN 566 HA 0.02 0.20 0.82 -0.75 4.36 4.65 1rtgA1 GLN 566 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 1rtgA1 GLN 566 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 1rtgA1 GLN 566 HG2 0.02 0.24 -0.34 -0.04 2.40 2.29 1rtgA1 GLN 566 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.31 1rtgA1 GLN 566 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 1rtgA1 GLN 566 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 1rtgA1 ARG 567 H 0.03 0.17 0.02 -0.55 8.46 8.13 1rtgA1 ARG 567 HA 0.07 0.22 0.57 -0.75 4.34 4.45 1rtgA1 ARG 567 HB2 0.06 0.10 -0.06 -0.04 1.90 1.95 1rtgA1 ARG 567 HB3 0.05 -0.11 -0.10 -0.04 1.80 1.61 1rtgA1 ARG 567 HG2 0.06 -0.06 -0.21 -0.04 1.67 1.42 1rtgA1 ARG 567 HG3 0.06 0.09 0.07 -0.04 1.67 1.86 1rtgA1 ARG 567 HD2 0.05 -0.06 -0.02 -0.04 3.22 3.15 1rtgA1 ARG 567 HD3 0.06 0.07 0.01 -0.04 3.22 3.31 1rtgA1 VAL 568 H 0.05 0.19 0.14 -0.55 8.24 8.06 1rtgA1 VAL 568 HA -0.02 0.10 0.83 -0.75 4.13 4.28 1rtgA1 VAL 568 HB -0.15 -0.04 -0.01 -0.04 2.12 1.88 1rtgA1 VAL 568 HG13 -0.44 0.02 -0.17 -0.04 0.97 0.34 1rtgA1 VAL 568 HG23 -0.32 -0.01 -0.19 -0.04 0.95 0.40 1rtgA1 ASP 569 H 0.05 0.63 0.46 -0.55 8.40 8.99 1rtgA1 ASP 569 HA 0.04 0.23 0.92 -0.75 4.63 5.06 1rtgA1 ASP 569 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.70 1rtgA1 ASP 569 HB3 0.05 0.30 -0.07 -0.04 2.70 2.93 1rtgA1 ALA 570 H 0.08 0.32 0.32 -0.55 8.40 8.58 1rtgA1 ALA 570 HA -0.00 0.25 0.61 -0.75 4.34 4.44 1rtgA1 ALA 570 HB3 -0.09 -0.01 -0.23 -0.04 1.41 1.05 1rtgA1 ALA 571 H 0.04 0.32 0.27 -0.55 8.40 8.49 1rtgA1 ALA 571 HA 0.20 0.33 0.79 -0.75 4.34 4.91 1rtgA1 ALA 571 HB3 -0.07 0.01 -0.15 -0.04 1.41 1.16 1rtgA1 PHE 572 H 0.15 0.46 0.35 -0.55 8.34 8.74 1rtgA1 PHE 572 HA -0.00 0.08 0.51 -0.75 4.62 4.46 1rtgA1 PHE 572 HB2 0.01 -0.09 0.20 -0.04 3.15 3.23 1rtgA1 PHE 572 HB3 -0.08 0.33 -0.16 -0.04 3.06 3.11 1rtgA1 PHE 572 HD2 0.04 0.00 -0.14 -0.04 7.28 7.14 1rtgA1 PHE 572 HE2 -0.15 -0.02 -0.15 -0.04 7.38 7.02 1rtgA1 PHE 572 HZ -0.90 0.01 -0.15 -0.04 7.32 6.24 1rtgA1 ASN 573 H 0.12 0.20 0.21 -0.55 8.53 8.52 1rtgA1 ASN 573 HA -0.11 0.22 0.91 -0.75 4.76 5.02 1rtgA1 ASN 573 HB2 0.16 0.01 0.05 -0.04 2.88 3.05 1rtgA1 ASN 573 HB3 0.14 0.01 0.20 -0.04 2.79 3.10 1rtgA1 ASN 573 HD21 0.10 0.37 -0.12 -0.04 7.03 7.34 1rtgA1 ASN 573 HD22 0.10 -0.10 -0.17 -0.04 7.74 7.53 1rtgA1 TRP 574 H 0.10 0.86 0.24 -0.55 7.97 8.63 1rtgA1 TRP 574 HA -0.16 0.03 0.50 -0.75 4.62 4.23 1rtgA1 TRP 574 HB2 -0.10 0.10 0.06 -0.04 3.23 3.25 1rtgA1 TRP 574 HB3 0.15 -0.14 0.17 -0.04 3.23 3.37 1rtgA1 TRP 574 HD1 0.26 0.03 -0.08 -0.04 7.22 7.39 1rtgA1 TRP 574 HE1 0.01 0.10 -0.06 -0.04 10.20 10.20 1rtgA1 TRP 574 HE3 0.18 -0.04 0.11 -0.04 7.59 7.80 1rtgA1 TRP 574 HZ2 0.12 0.19 -0.01 -0.04 7.44 7.69 1rtgA1 TRP 574 HZ3 0.20 -0.02 -0.09 -0.04 7.13 7.18 1rtgA1 TRP 574 HH2 0.15 -0.06 -0.05 -0.04 7.19 7.19 1rtgA1 SER 575 H 0.43 0.23 0.20 -0.55 8.46 8.77 1rtgA1 SER 575 HA 0.06 0.10 0.37 -0.75 4.49 4.26 1rtgA1 SER 575 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 1rtgA1 SER 575 HB3 0.16 0.07 0.09 -0.04 3.93 4.22 1rtgA1 LYS 576 H -0.85 0.03 -0.33 -0.55 8.42 6.72 1rtgA1 LYS 576 HA -0.38 0.13 0.43 -0.75 4.32 3.75 1rtgA1 LYS 576 HB2 -1.52 -0.07 0.02 -0.04 1.87 0.27 1rtgA1 LYS 576 HB3 -1.65 0.00 -0.03 -0.04 1.79 0.07 1rtgA1 LYS 576 HG2 -0.37 0.02 -0.01 -0.04 1.46 1.07 1rtgA1 LYS 576 HG3 -0.35 -0.02 0.04 -0.04 1.46 1.09 1rtgA1 LYS 576 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.42 1rtgA1 LYS 576 HD3 -0.37 0.05 -0.15 -0.04 1.68 1.17 1rtgA1 LYS 576 HE2 -0.18 -0.10 -0.02 -0.04 2.99 2.64 1rtgA1 LYS 576 HE3 -0.13 -0.05 -0.02 -0.04 2.99 2.74 1rtgA1 ASN 577 H -0.24 0.09 -0.29 -0.55 8.53 7.55 1rtgA1 ASN 577 HA -0.09 0.22 0.72 -0.75 4.76 4.86 1rtgA1 ASN 577 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1rtgA1 ASN 577 HB3 -0.10 0.11 -0.22 -0.04 2.79 2.54 1rtgA1 ASN 577 HD21 0.59 -0.01 -0.09 -0.04 7.03 7.49 1rtgA1 ASN 577 HD22 0.17 0.07 -0.07 -0.04 7.74 7.87 1rtgA1 LYS 578 H -0.02 0.15 0.11 -0.55 8.42 8.10 1rtgA1 LYS 578 HA 0.07 0.03 0.27 -0.75 4.32 3.93 1rtgA1 LYS 578 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 1rtgA1 LYS 578 HB3 0.05 -0.08 0.16 -0.04 1.79 1.87 1rtgA1 LYS 578 HG2 -0.01 -0.05 -0.38 -0.04 1.46 0.97 1rtgA1 LYS 578 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1rtgA1 LYS 578 HD2 0.01 0.03 -0.04 -0.04 1.69 1.66 1rtgA1 LYS 578 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 1rtgA1 LYS 578 HE2 0.01 0.10 0.07 -0.04 2.99 3.13 1rtgA1 LYS 578 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1rtgA1 LYS 579 H 0.17 -0.00 -0.36 -0.55 8.42 7.67 1rtgA1 LYS 579 HA 0.03 0.10 0.74 -0.75 4.32 4.44 1rtgA1 LYS 579 HB2 0.28 -0.09 -0.04 -0.04 1.87 1.98 1rtgA1 LYS 579 HB3 -0.12 0.07 0.02 -0.04 1.79 1.71 1rtgA1 LYS 579 HG2 0.10 0.05 -0.08 -0.04 1.46 1.49 1rtgA1 LYS 579 HG3 0.05 0.01 -0.05 -0.04 1.46 1.42 1rtgA1 LYS 579 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 1rtgA1 LYS 579 HD3 0.02 0.04 -0.12 -0.04 1.68 1.57 1rtgA1 LYS 579 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1rtgA1 LYS 579 HE3 0.02 0.07 0.00 -0.04 2.99 3.05 1rtgA1 THR 580 H -0.04 0.67 0.40 -0.55 8.28 8.76 1rtgA1 THR 580 HA -0.08 0.20 1.13 -0.75 4.39 4.89 1rtgA1 THR 580 HB 0.10 -0.02 0.13 -0.04 4.32 4.49 1rtgA1 THR 580 HG23 -0.42 0.01 -0.24 -0.04 1.22 0.53 1rtgA1 TYR 581 H -0.03 0.63 0.36 -0.55 8.29 8.70 1rtgA1 TYR 581 HA -0.07 0.40 1.12 -0.75 4.56 5.26 1rtgA1 TYR 581 HB2 0.08 -0.05 0.09 -0.04 3.06 3.14 1rtgA1 TYR 581 HB3 -0.32 0.01 -0.10 -0.04 2.98 2.53 1rtgA1 TYR 581 HD2 0.01 0.01 -0.19 -0.04 7.15 6.93 1rtgA1 TYR 581 HE2 0.38 -0.01 -0.15 -0.04 6.85 7.02 1rtgA1 ILE 582 H -0.03 0.55 0.29 -0.55 8.25 8.50 1rtgA1 ILE 582 HA -0.04 0.24 1.04 -0.75 4.18 4.66 1rtgA1 ILE 582 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 1rtgA1 ILE 582 HG12 -0.28 0.04 -0.14 -0.04 1.49 1.07 1rtgA1 ILE 582 HG13 -0.15 -0.11 -0.42 -0.04 1.21 0.49 1rtgA1 ILE 582 HG23 -0.30 0.02 -0.13 -0.04 0.93 0.47 1rtgA1 ILE 582 HD13 -0.16 0.01 -0.18 -0.04 0.88 0.51 1rtgA1 PHE 583 H 0.27 0.71 0.30 -0.55 8.34 9.06 1rtgA1 PHE 583 HA 0.27 0.21 1.04 -0.75 4.62 5.38 1rtgA1 PHE 583 HB2 0.00 -0.06 0.06 -0.04 3.15 3.11 1rtgA1 PHE 583 HB3 0.05 0.03 -0.07 -0.04 3.06 3.03 1rtgA1 PHE 583 HD2 -0.01 0.06 -0.26 -0.04 7.28 7.02 1rtgA1 PHE 583 HE2 -0.41 0.00 -0.18 -0.04 7.38 6.75 1rtgA1 PHE 583 HZ -0.73 -0.00 -0.18 -0.04 7.32 6.37 1rtgA1 ALA 584 H 0.33 0.75 0.25 -0.55 8.40 9.19 1rtgA1 ALA 584 HA 0.16 0.03 0.77 -0.75 4.34 4.55 1rtgA1 ALA 584 HB3 0.30 0.03 0.07 -0.04 1.41 1.77 1rtgA1 GLY 585 H 0.12 0.19 0.13 -0.55 8.43 8.33 1rtgA1 GLY 585 HA2 0.08 0.07 0.42 -0.51 4.01 4.08 1rtgA1 GLY 585 HA3 0.10 0.06 0.51 -0.51 4.01 4.18 1rtgA1 ASP 586 H 0.08 0.20 0.30 -0.55 8.40 8.44 1rtgA1 ASP 586 HA 0.10 0.14 0.89 -0.75 4.63 5.00 1rtgA1 ASP 586 HB2 0.06 -0.06 0.24 -0.04 2.71 2.91 1rtgA1 ASP 586 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 1rtgA1 LYS 587 H 0.10 0.49 0.05 -0.55 8.42 8.51 1rtgA1 LYS 587 HA 0.08 0.09 1.14 -0.75 4.32 4.88 1rtgA1 LYS 587 HB2 -0.50 0.08 0.08 -0.04 1.87 1.49 1rtgA1 LYS 587 HB3 -0.14 -0.05 -0.15 -0.04 1.79 1.41 1rtgA1 LYS 587 HG2 -0.00 -0.16 0.07 -0.04 1.46 1.33 1rtgA1 LYS 587 HG3 -0.19 0.06 0.01 -0.04 1.46 1.30 1rtgA1 LYS 587 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1rtgA1 LYS 587 HD3 -0.34 0.05 -0.06 -0.04 1.68 1.28 1rtgA1 LYS 587 HE2 -0.07 0.05 -0.08 -0.04 2.99 2.85 1rtgA1 LYS 587 HE3 -0.11 -0.01 -0.16 -0.04 2.99 2.68 1rtgA1 PHE 588 H -0.35 0.57 0.37 -0.55 8.34 8.38 1rtgA1 PHE 588 HA -0.06 0.26 0.93 -0.75 4.62 5.00 1rtgA1 PHE 588 HB2 -0.62 0.05 -0.05 -0.04 3.15 2.48 1rtgA1 PHE 588 HB3 -0.19 -0.05 -0.20 -0.04 3.06 2.57 1rtgA1 PHE 588 HD2 0.15 -0.02 -0.34 -0.04 7.28 7.03 1rtgA1 PHE 588 HE2 0.39 0.04 -0.28 -0.04 7.38 7.49 1rtgA1 PHE 588 HZ 0.14 0.05 -0.14 -0.04 7.32 7.33 1rtgA1 TRP 589 H 0.27 0.56 0.36 -0.55 7.97 8.61 1rtgA1 TRP 589 HA -0.27 0.12 0.93 -0.75 4.62 4.64 1rtgA1 TRP 589 HB2 -0.13 -0.02 0.06 -0.04 3.23 3.10 1rtgA1 TRP 589 HB3 -0.16 0.06 -0.11 -0.04 3.23 2.98 1rtgA1 TRP 589 HD1 -0.01 0.07 -0.10 -0.04 7.22 7.14 1rtgA1 TRP 589 HE1 0.01 0.08 -0.03 -0.04 10.20 10.21 1rtgA1 TRP 589 HE3 -0.06 0.15 -0.08 -0.04 7.59 7.56 1rtgA1 TRP 589 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1rtgA1 TRP 589 HZ3 0.01 0.00 -0.09 -0.04 7.13 7.01 1rtgA1 TRP 589 HH2 0.01 -0.02 -0.05 -0.04 7.19 7.09 1rtgA1 ARG 590 H -0.89 0.23 0.11 -0.55 8.46 7.36 1rtgA1 ARG 590 HA -0.60 0.33 1.07 -0.75 4.34 4.39 1rtgA1 ARG 590 HB2 -1.31 -0.01 -0.07 -0.04 1.90 0.46 1rtgA1 ARG 590 HB3 -1.04 -0.02 0.08 -0.04 1.80 0.78 1rtgA1 ARG 590 HG2 -0.40 -0.00 -0.15 -0.04 1.67 1.08 1rtgA1 ARG 590 HG3 -1.17 0.02 -0.09 -0.04 1.67 0.39 1rtgA1 ARG 590 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 1rtgA1 ARG 590 HD3 0.03 0.01 -0.10 -0.04 3.22 3.13 1rtgA1 TYR 591 H -0.14 0.85 0.34 -0.55 8.29 8.79 1rtgA1 TYR 591 HA -0.10 0.14 0.80 -0.75 4.56 4.64 1rtgA1 TYR 591 HB2 -0.10 0.01 -0.12 -0.04 3.06 2.81 1rtgA1 TYR 591 HB3 -0.10 -0.09 0.05 -0.04 2.98 2.80 1rtgA1 TYR 591 HD2 -0.02 -0.04 -0.25 -0.04 7.15 6.80 1rtgA1 TYR 591 HE2 0.01 0.08 -0.19 -0.04 6.85 6.72 1rtgA1 ASN 592 H -0.54 0.89 0.29 -0.55 8.53 8.63 1rtgA1 ASN 592 HA -0.13 0.07 0.82 -0.75 4.76 4.75 1rtgA1 ASN 592 HB2 -0.14 0.06 0.06 -0.04 2.88 2.82 1rtgA1 ASN 592 HB3 -0.23 0.13 0.20 -0.04 2.79 2.85 1rtgA1 ASN 592 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1rtgA1 ASN 592 HD22 -0.05 0.08 0.01 -0.04 7.74 7.74 1rtgA1 GLU 593 H -0.02 0.27 0.17 -0.55 8.60 8.48 1rtgA1 GLU 593 HA 0.15 0.12 0.31 -0.75 4.29 4.10 1rtgA1 GLU 593 HB2 0.13 0.07 0.17 -0.04 2.09 2.42 1rtgA1 GLU 593 HB3 0.08 0.03 0.05 -0.04 1.99 2.12 1rtgA1 GLU 593 HG2 0.16 -0.10 0.04 -0.04 2.34 2.40 1rtgA1 GLU 593 HG3 0.17 0.05 0.06 -0.04 2.34 2.57 1rtgA1 VAL 594 H -0.03 0.02 -0.21 -0.55 8.24 7.47 1rtgA1 VAL 594 HA 0.02 0.16 0.52 -0.75 4.13 4.07 1rtgA1 VAL 594 HB -0.02 -0.07 0.10 -0.04 2.12 2.08 1rtgA1 VAL 594 HG13 0.00 0.03 -0.11 -0.04 0.97 0.84 1rtgA1 VAL 594 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 1rtgA1 LYS 595 H -0.07 0.02 -0.06 -0.55 8.42 7.77 1rtgA1 LYS 595 HA -0.02 0.10 0.40 -0.75 4.32 4.03 1rtgA1 LYS 595 HB2 -0.10 0.00 -0.04 -0.04 1.87 1.69 1rtgA1 LYS 595 HB3 -0.05 0.05 0.00 -0.04 1.79 1.75 1rtgA1 LYS 595 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1rtgA1 LYS 595 HG3 -0.04 -0.11 0.02 -0.04 1.46 1.29 1rtgA1 LYS 595 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1rtgA1 LYS 595 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1rtgA1 LYS 595 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1rtgA1 LYS 595 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1rtgA1 LYS 596 H -0.10 -0.05 -0.79 -0.55 8.42 6.92 1rtgA1 LYS 596 HA -0.03 -0.03 0.20 -0.75 4.32 3.70 1rtgA1 LYS 596 HB2 0.04 0.13 -0.16 -0.04 1.87 1.83 1rtgA1 LYS 596 HB3 0.13 -0.04 0.12 -0.04 1.79 1.96 1rtgA1 LYS 596 HG2 0.13 0.01 -0.01 -0.04 1.46 1.54 1rtgA1 LYS 596 HG3 0.05 0.16 -0.23 -0.04 1.46 1.39 1rtgA1 LYS 596 HD2 0.11 -0.04 -0.03 -0.04 1.69 1.69 1rtgA1 LYS 596 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.65 1rtgA1 LYS 596 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1rtgA1 LYS 596 HE3 0.05 0.04 -0.05 -0.04 2.99 2.98 1rtgA1 LYS 597 H -0.52 0.38 0.05 -0.55 8.42 7.78 1rtgA1 LYS 597 HA -0.06 0.15 0.46 -0.75 4.32 4.13 1rtgA1 LYS 597 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.86 1rtgA1 LYS 597 HB3 -0.05 0.21 -0.31 -0.04 1.79 1.60 1rtgA1 LYS 597 HG2 -0.10 -0.16 -0.23 -0.04 1.46 0.92 1rtgA1 LYS 597 HG3 -0.10 0.10 -0.47 -0.04 1.46 0.95 1rtgA1 LYS 597 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1rtgA1 LYS 597 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.49 1rtgA1 LYS 597 HE2 -0.01 0.25 -0.03 -0.04 2.99 3.15 1rtgA1 LYS 597 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1rtgA1 MET 598 H -0.00 0.19 0.14 -0.55 8.47 8.26 1rtgA1 MET 598 HA -0.06 -0.02 0.70 -0.75 4.52 4.37 1rtgA1 MET 598 HB2 0.07 -0.02 0.14 -0.04 2.15 2.31 1rtgA1 MET 598 HB3 0.12 0.10 0.03 -0.04 2.03 2.25 1rtgA1 MET 598 HG2 0.18 0.21 0.07 -0.04 2.63 3.05 1rtgA1 MET 598 HG3 0.06 0.12 -0.07 -0.04 2.56 2.63 1rtgA1 MET 598 HE3 -0.18 -0.00 -0.28 -0.04 2.10 1.60 1rtgA1 ASP 599 H -0.06 0.55 0.35 -0.55 8.40 8.69 1rtgA1 ASP 599 HA 0.04 0.11 0.59 -0.75 4.63 4.62 1rtgA1 ASP 599 HB2 -0.05 0.02 0.12 -0.04 2.71 2.77 1rtgA1 ASP 599 HB3 0.28 0.11 0.07 -0.04 2.70 3.11 1rtgA1 PRO 600 HA 0.09 0.10 0.75 -0.51 4.44 4.86 1rtgA1 PRO 600 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1rtgA1 PRO 600 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1rtgA1 PRO 600 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1rtgA1 PRO 600 HG3 0.04 0.10 0.03 -0.04 2.03 2.15 1rtgA1 PRO 600 HD2 0.08 0.08 0.23 -0.04 3.68 4.03 1rtgA1 PRO 600 HD3 0.06 0.11 0.25 -0.04 3.65 4.02 1rtgA1 GLY 601 H -0.02 0.15 0.21 -0.55 8.43 8.22 1rtgA1 GLY 601 HA2 -0.20 0.00 0.31 -0.51 4.01 3.62 1rtgA1 GLY 601 HA3 -0.36 0.16 0.82 -0.51 4.01 4.13 1rtgA1 PHE 602 H 0.05 0.17 0.13 -0.55 8.34 8.14 1rtgA1 PHE 602 HA -0.32 0.16 0.65 -0.75 4.62 4.35 1rtgA1 PHE 602 HB2 -0.02 0.10 -0.00 -0.04 3.15 3.18 1rtgA1 PHE 602 HB3 -0.43 -0.01 0.19 -0.04 3.06 2.77 1rtgA1 PHE 602 HD2 -0.33 0.07 -0.29 -0.04 7.28 6.69 1rtgA1 PHE 602 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 1rtgA1 PHE 602 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.20 1rtgA1 PRO 603 HA -0.63 0.15 0.53 -0.51 4.44 3.97 1rtgA1 PRO 603 HB2 -1.09 -0.01 0.04 -0.04 2.28 1.19 1rtgA1 PRO 603 HB3 -2.89 -0.00 0.01 -0.04 2.02 -0.91 1rtgA1 PRO 603 HG2 -0.33 -0.00 -0.05 -0.04 2.03 1.60 1rtgA1 PRO 603 HG3 -0.32 -0.00 0.03 -0.04 2.03 1.70 1rtgA1 PRO 603 HD2 -0.04 0.09 0.20 -0.04 3.68 3.88 1rtgA1 PRO 603 HD3 0.20 0.09 0.31 -0.04 3.65 4.21 1rtgA1 LYS 604 H -0.77 0.41 0.38 -0.55 8.42 7.89 1rtgA1 LYS 604 HA -0.27 0.18 0.83 -0.75 4.32 4.30 1rtgA1 LYS 604 HB2 -0.81 -0.04 0.04 -0.04 1.87 1.02 1rtgA1 LYS 604 HB3 -0.18 -0.01 0.12 -0.04 1.79 1.68 1rtgA1 LYS 604 HG2 -0.37 0.09 0.04 -0.04 1.46 1.17 1rtgA1 LYS 604 HG3 -0.62 -0.01 -0.08 -0.04 1.46 0.70 1rtgA1 LYS 604 HD2 -0.20 -0.06 -0.04 -0.04 1.69 1.35 1rtgA1 LYS 604 HD3 -0.14 -0.04 0.01 -0.04 1.68 1.46 1rtgA1 LYS 604 HE2 -0.24 -0.06 0.01 -0.04 2.99 2.67 1rtgA1 LYS 604 HE3 -0.42 0.08 0.07 -0.04 2.99 2.68 1rtgA1 LEU 605 H -0.05 0.16 0.20 -0.55 8.37 8.13 1rtgA1 LEU 605 HA 0.05 0.26 0.98 -0.75 4.35 4.89 1rtgA1 LEU 605 HB2 0.05 -0.10 0.16 -0.04 1.64 1.71 1rtgA1 LEU 605 HB3 0.06 0.03 0.16 -0.04 1.64 1.85 1rtgA1 LEU 605 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 1rtgA1 LEU 605 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1rtgA1 LEU 605 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 1rtgA1 ILE 606 H 0.25 0.70 0.21 -0.55 8.25 8.86 1rtgA1 ILE 606 HA 0.63 0.03 0.24 -0.75 4.18 4.32 1rtgA1 ILE 606 HB 0.16 -0.05 0.02 -0.04 1.89 1.98 1rtgA1 ILE 606 HG12 0.45 -0.02 -0.23 -0.04 1.49 1.65 1rtgA1 ILE 606 HG13 0.36 -0.05 -0.48 -0.04 1.21 1.00 1rtgA1 ILE 606 HG23 0.03 0.07 -0.33 -0.04 0.93 0.66 1rtgA1 ILE 606 HD13 0.20 0.04 -0.11 -0.04 0.88 0.97 1rtgA1 ALA 607 H 0.13 0.09 -0.07 -0.55 8.40 8.00 1rtgA1 ALA 607 HA 0.08 0.13 0.31 -0.75 4.34 4.11 1rtgA1 ALA 607 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1rtgA1 ASP 608 H 0.12 0.02 -0.43 -0.55 8.40 7.57 1rtgA1 ASP 608 HA 0.04 0.12 0.62 -0.75 4.63 4.66 1rtgA1 ASP 608 HB2 0.06 -0.02 0.18 -0.04 2.71 2.88 1rtgA1 ASP 608 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1rtgA1 ALA 609 H 0.23 0.44 0.06 -0.55 8.40 8.58 1rtgA1 ALA 609 HA -0.00 0.13 0.54 -0.75 4.34 4.25 1rtgA1 ALA 609 HB3 0.27 -0.03 0.00 -0.04 1.41 1.61 1rtgA1 TRP 610 H 0.29 0.65 0.02 -0.55 7.97 8.38 1rtgA1 TRP 610 HA -0.06 0.17 0.80 -0.75 4.62 4.78 1rtgA1 TRP 610 HB2 -0.13 0.09 -0.03 -0.04 3.23 3.12 1rtgA1 TRP 610 HB3 -0.25 -0.08 -0.04 -0.04 3.23 2.82 1rtgA1 TRP 610 HD1 -0.19 0.00 -0.05 -0.04 7.22 6.94 1rtgA1 TRP 610 HE1 -2.10 -0.04 -0.18 -0.04 10.20 7.84 1rtgA1 TRP 610 HE3 -0.27 0.00 -0.05 -0.04 7.59 7.24 1rtgA1 TRP 610 HZ2 -0.67 -0.03 -0.15 -0.04 7.44 6.55 1rtgA1 TRP 610 HZ3 -0.35 -0.02 -0.10 -0.04 7.13 6.62 1rtgA1 TRP 610 HH2 -1.17 -0.06 -0.11 -0.04 7.19 5.80 1rtgA1 ASN 611 H 0.16 0.14 0.08 -0.55 8.53 8.36 1rtgA1 ASN 611 HA 0.02 0.19 0.77 -0.75 4.76 4.99 1rtgA1 ASN 611 HB2 0.02 0.05 0.28 -0.04 2.88 3.19 1rtgA1 ASN 611 HB3 0.01 -0.04 0.09 -0.04 2.79 2.80 1rtgA1 ASN 611 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1rtgA1 ASN 611 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1rtgA1 ALA 612 H -0.00 0.31 0.09 -0.55 8.40 8.26 1rtgA1 ALA 612 HA -0.04 0.04 0.22 -0.75 4.34 3.80 1rtgA1 ALA 612 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1rtgA1 ILE 613 H -0.07 0.11 -0.42 -0.55 8.25 7.32 1rtgA1 ILE 613 HA -0.32 0.15 0.52 -0.75 4.18 3.77 1rtgA1 ILE 613 HB -0.20 -0.04 -0.13 -0.04 1.89 1.48 1rtgA1 ILE 613 HG12 -0.28 -0.04 -0.32 -0.04 1.49 0.81 1rtgA1 ILE 613 HG13 -1.12 -0.04 -0.15 -0.04 1.21 -0.13 1rtgA1 ILE 613 HG23 -0.60 0.03 -0.21 -0.04 0.93 0.12 1rtgA1 ILE 613 HD13 -0.97 0.02 -0.20 -0.04 0.88 -0.31 1rtgA1 PRO 614 HA -0.06 0.04 0.47 -0.51 4.44 4.39 1rtgA1 PRO 614 HB2 -0.05 0.17 -0.01 -0.04 2.28 2.35 1rtgA1 PRO 614 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 1rtgA1 PRO 614 HG2 -0.09 0.03 -0.16 -0.04 2.03 1.77 1rtgA1 PRO 614 HG3 -0.08 0.02 -0.06 -0.04 2.03 1.87 1rtgA1 PRO 614 HD2 -0.22 0.02 0.11 -0.04 3.68 3.55 1rtgA1 PRO 614 HD3 -0.15 0.22 0.13 -0.04 3.65 3.81 1rtgA1 ASP 615 H -0.01 0.06 0.09 -0.55 8.40 7.99 1rtgA1 ASP 615 HA 0.03 0.13 0.58 -0.75 4.63 4.61 1rtgA1 ASP 615 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 1rtgA1 ASP 615 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.63 1rtgA1 ASN 616 H 0.05 0.43 0.16 -0.55 8.53 8.63 1rtgA1 ASN 616 HA 0.04 -0.04 0.38 -0.75 4.76 4.39 1rtgA1 ASN 616 HB2 0.02 0.11 -0.14 -0.04 2.88 2.83 1rtgA1 ASN 616 HB3 0.03 0.05 0.16 -0.04 2.79 2.99 1rtgA1 ASN 616 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.92 1rtgA1 ASN 616 HD22 0.02 0.04 -0.23 -0.04 7.74 7.53 1rtgA1 LEU 617 H -0.01 -0.03 -0.15 -0.55 8.37 7.63 1rtgA1 LEU 617 HA -0.03 0.10 0.35 -0.75 4.35 4.01 1rtgA1 LEU 617 HB2 -0.13 -0.10 -0.12 -0.04 1.64 1.24 1rtgA1 LEU 617 HB3 -0.15 0.04 0.01 -0.04 1.64 1.50 1rtgA1 LEU 617 HG -0.14 0.06 -0.15 -0.04 1.64 1.36 1rtgA1 LEU 617 HD13 -0.66 -0.03 -0.13 -0.04 0.93 0.06 1rtgA1 LEU 617 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 1rtgA1 ASP 618 H 0.02 0.58 0.43 -0.55 8.40 8.88 1rtgA1 ASP 618 HA 0.03 0.24 0.90 -0.75 4.63 5.04 1rtgA1 ASP 618 HB2 0.08 -0.06 -0.02 -0.04 2.71 2.67 1rtgA1 ASP 618 HB3 0.06 0.10 0.01 -0.04 2.70 2.82 1rtgA1 ALA 619 H 0.01 0.29 0.33 -0.55 8.40 8.49 1rtgA1 ALA 619 HA -0.07 0.13 0.55 -0.75 4.34 4.19 1rtgA1 ALA 619 HB3 -0.14 0.05 0.04 -0.04 1.41 1.32 1rtgA1 VAL 620 H -0.16 0.39 0.31 -0.55 8.24 8.23 1rtgA1 VAL 620 HA -0.42 0.27 0.80 -0.75 4.13 4.02 1rtgA1 VAL 620 HB -0.97 0.05 -0.01 -0.04 2.12 1.15 1rtgA1 VAL 620 HG13 -0.39 -0.02 -0.19 -0.04 0.97 0.33 1rtgA1 VAL 620 HG23 -2.19 0.01 -0.14 -0.04 0.95 -1.41 1rtgA1 VAL 621 H -0.35 0.64 0.36 -0.55 8.24 8.34 1rtgA1 VAL 621 HA 0.01 0.13 0.74 -0.75 4.13 4.25 1rtgA1 VAL 621 HB -0.03 0.15 -0.15 -0.04 2.12 2.04 1rtgA1 VAL 621 HG13 0.19 0.00 -0.09 -0.04 0.97 1.03 1rtgA1 VAL 621 HG23 0.13 -0.02 -0.09 -0.04 0.95 0.93 1rtgA1 ASP 622 H 0.27 0.27 0.17 -0.55 8.40 8.56 1rtgA1 ASP 622 HA 0.30 0.28 0.95 -0.75 4.63 5.42 1rtgA1 ASP 622 HB2 0.64 -0.04 0.04 -0.04 2.71 3.31 1rtgA1 ASP 622 HB3 0.41 0.07 0.27 -0.04 2.70 3.41 1rtgA1 LEU 623 H 0.42 0.31 0.09 -0.55 8.37 8.65 1rtgA1 LEU 623 HA 0.20 0.05 0.62 -0.75 4.35 4.47 1rtgA1 LEU 623 HB2 0.37 0.06 0.14 -0.04 1.64 2.17 1rtgA1 LEU 623 HB3 0.18 -0.10 -0.02 -0.04 1.64 1.66 1rtgA1 LEU 623 HG 0.10 0.03 0.01 -0.04 1.64 1.74 1rtgA1 LEU 623 HD13 0.24 -0.00 -0.10 -0.04 0.93 1.03 1rtgA1 LEU 623 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1rtgA1 GLN 624 H 0.14 0.15 0.20 -0.55 8.47 8.42 1rtgA1 GLN 624 HA 0.12 0.05 0.29 -0.75 4.36 4.06 1rtgA1 GLN 624 HB2 0.09 -0.04 0.10 -0.04 2.15 2.25 1rtgA1 GLN 624 HB3 0.08 0.06 0.00 -0.04 2.02 2.12 1rtgA1 GLN 624 HG2 0.10 0.03 0.10 -0.04 2.40 2.58 1rtgA1 GLN 624 HG3 0.11 -0.01 0.15 -0.04 2.39 2.59 1rtgA1 GLN 624 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 1rtgA1 GLN 624 HE22 0.08 0.02 0.04 -0.04 7.69 7.79 1rtgA1 GLY 625 H 0.11 -0.03 -0.41 -0.55 8.43 7.55 1rtgA1 GLY 625 HA2 0.07 0.05 0.40 -0.51 4.01 4.02 1rtgA1 GLY 625 HA3 0.09 -0.01 0.32 -0.51 4.01 3.90 1rtgA1 GLY 626 H 0.15 0.08 -0.01 -0.55 8.43 8.11 1rtgA1 GLY 626 HA2 0.09 0.25 1.01 -0.51 4.01 4.86 1rtgA1 GLY 626 HA3 0.14 -0.00 0.24 -0.51 4.01 3.88 1rtgA1 GLY 627 H 0.08 0.27 0.05 -0.55 8.43 8.29 1rtgA1 GLY 627 HA2 0.09 -0.00 0.26 -0.51 4.01 3.86 1rtgA1 GLY 627 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 1rtgA1 HIS 628 H 0.23 0.22 -0.08 -0.55 8.41 8.24 1rtgA1 HIS 628 HA 0.08 0.15 0.97 -0.75 4.63 5.07 1rtgA1 HIS 628 HB2 0.10 0.03 0.04 -0.04 3.26 3.40 1rtgA1 HIS 628 HB3 -0.32 -0.02 -0.02 -0.04 3.20 2.79 1rtgA1 HIS 628 HD2 0.09 0.20 -0.05 -0.04 6.97 7.17 1rtgA1 HIS 628 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 1rtgA1 SER 629 H 0.11 0.54 0.29 -0.55 8.46 8.85 1rtgA1 SER 629 HA 0.03 0.22 1.10 -0.75 4.49 5.08 1rtgA1 SER 629 HB2 0.12 -0.03 0.06 -0.04 3.95 4.06 1rtgA1 SER 629 HB3 -0.43 0.05 -0.07 -0.04 3.93 3.44 1rtgA1 TYR 630 H -0.00 0.84 0.42 -0.55 8.29 9.00 1rtgA1 TYR 630 HA -0.01 0.37 1.11 -0.75 4.56 5.27 1rtgA1 TYR 630 HB2 -0.23 -0.08 0.13 -0.04 3.06 2.84 1rtgA1 TYR 630 HB3 -0.68 0.02 -0.06 -0.04 2.98 2.22 1rtgA1 TYR 630 HD2 0.18 0.04 -0.10 -0.04 7.15 7.22 1rtgA1 TYR 630 HE2 0.23 -0.02 -0.09 -0.04 6.85 6.92 1rtgA1 PHE 631 H 0.06 0.65 0.34 -0.55 8.34 8.85 1rtgA1 PHE 631 HA -0.35 0.18 1.03 -0.75 4.62 4.73 1rtgA1 PHE 631 HB2 -0.27 -0.05 0.17 -0.04 3.15 2.96 1rtgA1 PHE 631 HB3 -0.35 0.07 0.01 -0.04 3.06 2.75 1rtgA1 PHE 631 HD2 -0.55 0.06 -0.16 -0.04 7.28 6.59 1rtgA1 PHE 631 HE2 -0.98 -0.02 -0.17 -0.04 7.38 6.17 1rtgA1 PHE 631 HZ -1.28 -0.01 -0.15 -0.04 7.32 5.84 1rtgA1 PHE 632 H 0.05 0.67 0.29 -0.55 8.34 8.79 1rtgA1 PHE 632 HA 0.04 0.20 0.97 -0.75 4.62 5.07 1rtgA1 PHE 632 HB2 -0.12 -0.07 0.07 -0.04 3.15 2.99 1rtgA1 PHE 632 HB3 -0.05 0.07 -0.07 -0.04 3.06 2.97 1rtgA1 PHE 632 HD2 -0.24 0.04 -0.29 -0.04 7.28 6.75 1rtgA1 PHE 632 HE2 -1.11 -0.01 -0.18 -0.04 7.38 6.04 1rtgA1 PHE 632 HZ -2.84 0.03 -0.16 -0.04 7.32 4.31 1rtgA1 LYS 633 H 0.13 0.81 0.22 -0.55 8.42 9.03 1rtgA1 LYS 633 HA 0.07 0.04 0.72 -0.75 4.32 4.39 1rtgA1 LYS 633 HB2 0.00 0.02 -0.25 -0.04 1.87 1.61 1rtgA1 LYS 633 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 1rtgA1 LYS 633 HG2 0.03 -0.07 -0.12 -0.04 1.46 1.26 1rtgA1 LYS 633 HG3 0.01 0.17 0.08 -0.04 1.46 1.68 1rtgA1 LYS 633 HD2 -0.03 0.11 -0.20 -0.04 1.69 1.52 1rtgA1 LYS 633 HD3 -0.03 -0.10 -0.08 -0.04 1.68 1.44 1rtgA1 LYS 633 HE2 -0.02 -0.09 -0.05 -0.04 2.99 2.79 1rtgA1 LYS 633 HE3 0.00 -0.10 -0.06 -0.04 2.99 2.79 1rtgA1 GLY 634 H 0.06 0.20 0.14 -0.55 8.43 8.27 1rtgA1 GLY 634 HA2 0.03 0.08 0.37 -0.51 4.01 3.97 1rtgA1 GLY 634 HA3 0.07 0.02 0.50 -0.51 4.01 4.09 1rtgA1 ALA 635 H 0.03 0.14 0.27 -0.55 8.40 8.29 1rtgA1 ALA 635 HA -0.11 0.20 0.79 -0.75 4.34 4.46 1rtgA1 ALA 635 HB3 -0.32 -0.01 0.15 -0.04 1.41 1.20 1rtgA1 TYR 636 H 0.12 0.41 -0.07 -0.55 8.29 8.19 1rtgA1 TYR 636 HA 0.11 0.21 1.08 -0.75 4.56 5.20 1rtgA1 TYR 636 HB2 -0.05 0.07 0.06 -0.04 3.06 3.10 1rtgA1 TYR 636 HB3 -0.07 0.04 0.16 -0.04 2.98 3.07 1rtgA1 TYR 636 HD2 0.00 0.06 -0.00 -0.04 7.15 7.17 1rtgA1 TYR 636 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1rtgA1 TYR 637 H -0.02 0.41 0.34 -0.55 8.29 8.47 1rtgA1 TYR 637 HA -0.16 0.32 0.94 -0.75 4.56 4.91 1rtgA1 TYR 637 HB2 -0.90 0.02 -0.14 -0.04 3.06 1.99 1rtgA1 TYR 637 HB3 -0.37 -0.03 -0.27 -0.04 2.98 2.26 1rtgA1 TYR 637 HD2 0.18 0.05 -0.56 -0.04 7.15 6.78 1rtgA1 TYR 637 HE2 0.38 0.02 -0.32 -0.04 6.85 6.89 1rtgA1 LEU 638 H 0.00 0.66 0.41 -0.55 8.37 8.89 1rtgA1 LEU 638 HA -0.01 0.19 1.05 -0.75 4.35 4.83 1rtgA1 LEU 638 HB2 -0.06 -0.07 0.15 -0.04 1.64 1.62 1rtgA1 LEU 638 HB3 -0.05 0.04 0.06 -0.04 1.64 1.65 1rtgA1 LEU 638 HG -0.06 -0.08 -0.19 -0.04 1.64 1.26 1rtgA1 LEU 638 HD13 -0.16 0.02 0.01 -0.04 0.93 0.76 1rtgA1 LEU 638 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 1rtgA1 LYS 639 H 0.05 0.66 0.29 -0.55 8.42 8.88 1rtgA1 LYS 639 HA -0.06 0.24 0.98 -0.75 4.32 4.72 1rtgA1 LYS 639 HB2 0.36 -0.01 -0.17 -0.04 1.87 2.01 1rtgA1 LYS 639 HB3 0.07 -0.04 0.08 -0.04 1.79 1.87 1rtgA1 LYS 639 HG2 -0.07 -0.03 -0.24 -0.04 1.46 1.07 1rtgA1 LYS 639 HG3 -0.40 0.02 -0.10 -0.04 1.46 0.93 1rtgA1 LYS 639 HD2 0.22 0.01 -0.13 -0.04 1.69 1.75 1rtgA1 LYS 639 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.48 1rtgA1 LYS 639 HE2 -0.84 -0.03 -0.11 -0.04 2.99 1.97 1rtgA1 LYS 639 HE3 -0.55 0.02 -0.09 -0.04 2.99 2.33 1rtgA1 LEU 640 H 0.03 0.76 0.30 -0.55 8.37 8.91 1rtgA1 LEU 640 HA 0.09 0.17 0.81 -0.75 4.35 4.67 1rtgA1 LEU 640 HB2 0.17 0.08 0.03 -0.04 1.64 1.88 1rtgA1 LEU 640 HB3 0.19 -0.04 -0.25 -0.04 1.64 1.50 1rtgA1 LEU 640 HG 0.05 0.04 -0.33 -0.04 1.64 1.36 1rtgA1 LEU 640 HD13 -0.17 0.03 -0.22 -0.04 0.93 0.53 1rtgA1 LEU 640 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.80 1rtgA1 GLU 641 H 0.13 0.35 0.10 -0.55 8.60 8.64 1rtgA1 GLU 641 HA -0.19 0.24 0.84 -0.75 4.29 4.43 1rtgA1 GLU 641 HB2 0.15 0.14 0.17 -0.04 2.09 2.51 1rtgA1 GLU 641 HB3 0.07 -0.21 0.26 -0.04 1.99 2.07 1rtgA1 GLU 641 HG2 -0.05 -0.21 0.03 -0.04 2.34 2.06 1rtgA1 GLU 641 HG3 -0.22 0.17 0.14 -0.04 2.34 2.38 1rtgA1 ASN 642 H 0.01 0.45 0.15 -0.55 8.53 8.60 1rtgA1 ASN 642 HA 0.76 0.03 0.19 -0.75 4.76 4.98 1rtgA1 ASN 642 HB2 -0.02 0.04 0.06 -0.04 2.88 2.91 1rtgA1 ASN 642 HB3 -0.24 0.00 -0.08 -0.04 2.79 2.44 1rtgA1 ASN 642 HD21 0.28 -0.00 -0.15 -0.04 7.03 7.11 1rtgA1 ASN 642 HD22 0.00 0.07 -0.07 -0.04 7.74 7.70 1rtgA1 GLN 643 H -0.00 0.05 -0.20 -0.55 8.47 7.77 1rtgA1 GLN 643 HA -0.02 0.14 0.58 -0.75 4.36 4.31 1rtgA1 GLN 643 HB2 -0.01 -0.08 0.14 -0.04 2.15 2.16 1rtgA1 GLN 643 HB3 -0.00 0.06 0.00 -0.04 2.02 2.03 1rtgA1 GLN 643 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 1rtgA1 GLN 643 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 1rtgA1 GLN 643 HE21 -0.12 -0.02 -0.05 -0.04 6.97 6.74 1rtgA1 GLN 643 HE22 -0.10 0.07 -0.03 -0.04 7.69 7.59 1rtgA1 SER 644 H 0.04 -0.01 0.01 -0.55 8.46 7.96 1rtgA1 SER 644 HA 0.04 0.13 0.44 -0.75 4.49 4.34 1rtgA1 SER 644 HB2 0.04 0.05 0.08 -0.04 3.95 4.07 1rtgA1 SER 644 HB3 0.03 0.00 0.12 -0.04 3.93 4.05 1rtgA1 LEU 645 H 0.12 0.71 -0.05 -0.55 8.37 8.60 1rtgA1 LEU 645 HA 0.18 -0.02 0.18 -0.75 4.35 3.94 1rtgA1 LEU 645 HB2 0.06 0.35 0.09 -0.04 1.64 2.10 1rtgA1 LEU 645 HB3 0.07 -0.10 0.22 -0.04 1.64 1.79 1rtgA1 LEU 645 HG 0.19 0.18 -0.25 -0.04 1.64 1.71 1rtgA1 LEU 645 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1rtgA1 LEU 645 HD23 0.34 -0.04 -0.06 -0.04 0.89 1.09 1rtgA1 LYS 646 H 0.07 -0.03 -0.24 -0.55 8.42 7.66 1rtgA1 LYS 646 HA 0.04 0.21 0.83 -0.75 4.32 4.64 1rtgA1 LYS 646 HB2 0.04 -0.09 0.02 -0.04 1.87 1.80 1rtgA1 LYS 646 HB3 0.04 0.05 -0.11 -0.04 1.79 1.73 1rtgA1 LYS 646 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 1rtgA1 LYS 646 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1rtgA1 LYS 646 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1rtgA1 LYS 646 HD3 0.03 0.16 -0.17 -0.04 1.68 1.66 1rtgA1 LYS 646 HE2 0.03 -0.09 -0.01 -0.04 2.99 2.88 1rtgA1 LYS 646 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rtgA1 SER 647 H 0.02 0.20 0.14 -0.55 8.46 8.28 1rtgA1 SER 647 HA 0.03 0.11 0.58 -0.75 4.49 4.45 1rtgA1 SER 647 HB2 -0.02 0.09 0.11 -0.04 3.95 4.10 1rtgA1 SER 647 HB3 0.02 -0.02 0.19 -0.04 3.93 4.07 1rtgA1 VAL 648 H 0.06 0.43 0.47 -0.55 8.24 8.65 1rtgA1 VAL 648 HA 0.03 0.07 0.44 -0.75 4.13 3.91 1rtgA1 VAL 648 HB 0.03 -0.03 0.08 -0.04 2.12 2.17 1rtgA1 VAL 648 HG13 0.15 0.02 0.07 -0.04 0.97 1.17 1rtgA1 VAL 648 HG23 0.01 0.05 -0.12 -0.04 0.95 0.85 1rtgA1 LYS 649 H 0.01 0.30 0.09 -0.55 8.42 8.27 1rtgA1 LYS 649 HA -0.15 0.06 0.21 -0.75 4.32 3.69 1rtgA1 LYS 649 HB2 -0.22 -0.02 0.27 -0.04 1.87 1.86 1rtgA1 LYS 649 HB3 -0.08 0.35 0.22 -0.04 1.79 2.24 1rtgA1 LYS 649 HG2 0.02 -0.10 -0.23 -0.04 1.46 1.11 1rtgA1 LYS 649 HG3 -0.03 0.00 -0.37 -0.04 1.46 1.02 1rtgA1 LYS 649 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.62 1rtgA1 LYS 649 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 1rtgA1 LYS 649 HE2 0.19 -0.04 -0.15 -0.04 2.99 2.94 1rtgA1 LYS 649 HE3 0.22 -0.02 -0.17 -0.04 2.99 2.99 1rtgA1 PHE 650 H -0.61 0.34 0.29 -0.55 8.34 7.81 1rtgA1 PHE 650 HA -0.35 0.22 0.76 -0.75 4.62 4.49 1rtgA1 PHE 650 HB2 -0.17 0.06 0.24 -0.04 3.15 3.24 1rtgA1 PHE 650 HB3 -0.14 0.01 0.11 -0.04 3.06 2.99 1rtgA1 PHE 650 HD2 -0.07 0.02 -0.21 -0.04 7.28 6.98 1rtgA1 PHE 650 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 1rtgA1 PHE 650 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.20 1rtgA1 GLY 651 H -0.46 0.45 0.34 -0.55 8.43 8.22 1rtgA1 GLY 651 HA2 0.11 0.10 0.49 -0.51 4.01 4.20 1rtgA1 GLY 651 HA3 -0.02 0.06 0.38 -0.51 4.01 3.93 1rtgA1 SER 652 H 0.22 0.14 0.19 -0.55 8.46 8.47 1rtgA1 SER 652 HA 0.05 0.33 0.88 -0.75 4.49 5.00 1rtgA1 SER 652 HB2 0.06 0.11 0.12 -0.04 3.95 4.20 1rtgA1 SER 652 HB3 0.13 -0.03 0.20 -0.04 3.93 4.19 1rtgA1 ILE 653 H 0.11 0.59 0.28 -0.55 8.25 8.68 1rtgA1 ILE 653 HA 0.48 0.10 0.38 -0.75 4.18 4.38 1rtgA1 ILE 653 HB 0.10 0.04 0.11 -0.04 1.89 2.10 1rtgA1 ILE 653 HG12 0.41 -0.03 -0.21 -0.04 1.49 1.61 1rtgA1 ILE 653 HG13 0.27 -0.01 -0.31 -0.04 1.21 1.12 1rtgA1 ILE 653 HG23 0.20 0.01 -0.15 -0.04 0.93 0.94 1rtgA1 ILE 653 HD13 0.20 0.03 -0.16 -0.04 0.88 0.91 1rtgA1 LYS 654 H 0.05 0.15 0.03 -0.55 8.42 8.09 1rtgA1 LYS 654 HA 0.01 0.10 0.31 -0.75 4.32 3.98 1rtgA1 LYS 654 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 1rtgA1 LYS 654 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.77 1rtgA1 LYS 654 HG2 -0.07 0.10 0.08 -0.04 1.46 1.52 1rtgA1 LYS 654 HG3 -0.06 -0.04 0.10 -0.04 1.46 1.42 1rtgA1 LYS 654 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.55 1rtgA1 LYS 654 HD3 -0.05 0.03 0.05 -0.04 1.68 1.66 1rtgA1 LYS 654 HE2 -0.10 0.24 -0.00 -0.04 2.99 3.08 1rtgA1 LYS 654 HE3 -0.09 -0.14 -0.05 -0.04 2.99 2.66 1rtgA1 SER 655 H 0.09 -0.02 -0.24 -0.55 8.46 7.74 1rtgA1 SER 655 HA 0.03 0.17 0.37 -0.75 4.49 4.31 1rtgA1 SER 655 HB2 0.11 -0.10 0.16 -0.04 3.95 4.08 1rtgA1 SER 655 HB3 0.05 0.08 0.04 -0.04 3.93 4.06 1rtgA1 ASP 656 H 0.23 0.34 -0.03 -0.55 8.40 8.39 1rtgA1 ASP 656 HA -0.03 0.14 0.42 -0.75 4.63 4.40 1rtgA1 ASP 656 HB2 0.51 0.16 0.02 -0.04 2.71 3.35 1rtgA1 ASP 656 HB3 -0.06 0.00 0.03 -0.04 2.70 2.62 1rtgA1 TRP 657 H 0.27 0.36 -0.25 -0.55 7.97 7.80 1rtgA1 TRP 657 HA -0.00 0.25 1.05 -0.75 4.62 5.16 1rtgA1 TRP 657 HB2 0.09 0.08 0.08 -0.04 3.23 3.43 1rtgA1 TRP 657 HB3 0.19 -0.03 -0.11 -0.04 3.23 3.24 1rtgA1 TRP 657 HD1 -0.08 0.01 -0.26 -0.04 7.22 6.85 1rtgA1 TRP 657 HE1 -1.69 -0.05 -0.23 -0.04 10.20 8.18 1rtgA1 TRP 657 HE3 0.12 0.00 -0.10 -0.04 7.59 7.58 1rtgA1 TRP 657 HZ2 -1.72 -0.04 -0.13 -0.04 7.44 5.50 1rtgA1 TRP 657 HZ3 -0.16 -0.06 -0.10 -0.04 7.13 6.77 1rtgA1 TRP 657 HH2 -0.67 -0.09 -0.10 -0.04 7.19 6.30 1rtgA1 LEU 658 H 0.08 0.34 0.07 -0.55 8.37 8.32 1rtgA1 LEU 658 HA -0.18 0.12 0.41 -0.75 4.35 3.94 1rtgA1 LEU 658 HB2 -0.08 0.05 0.00 -0.04 1.64 1.56 1rtgA1 LEU 658 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 1rtgA1 LEU 658 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 1rtgA1 LEU 658 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.61 1rtgA1 LEU 658 HD23 -0.76 0.00 -0.21 -0.04 0.89 -0.12 1rtgA1 GLY 659 H -0.02 0.16 -0.32 -0.55 8.43 7.71 1rtgA1 GLY 659 HA2 -0.03 0.20 0.39 -0.51 4.01 4.06 1rtgA1 GLY 659 HA3 -0.04 -0.22 0.45 -0.51 4.01 3.68 1rtgA1 CYS 660 H -0.03 0.46 -0.17 -0.55 8.50 8.22 1rtgA1 CYS 660 HA -0.04 0.11 0.24 -0.75 4.58 4.14 1rtgA1 CYS 660 HB2 -0.02 -0.07 -0.13 -0.04 2.97 2.70 1rtgA1 CYS 660 HB3 -0.03 0.01 0.01 -0.04 2.97 2.91