============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 4 0.900 29.859 -23.990 7.380 -99.200 -91.000 TRP 5 1.040 29.459 -19.455 6.940 -99.200 -91.000 TRP6 5 1.020 28.239 -17.432 7.086 -99.200 -91.000 HIS 10 0.900 37.948 -7.041 8.427 -99.200 -91.000 PHE 13 1.000 25.784 -12.184 -0.739 -99.200 -91.000 TYR 25 0.840 31.704 -30.292 -5.624 -99.200 -91.000 PHE 32 1.000 21.683 -32.205 -7.994 -99.200 -91.000 TYR 39 0.840 18.556 -32.800 -13.921 -99.200 -91.000 PHE 51 1.000 23.450 -7.199 8.105 -99.200 -91.000 TRP 53 1.040 24.646 -17.903 10.787 -99.200 -91.000 TRP6 53 1.020 24.188 -20.120 10.111 -99.200 -91.000 TYR 56 0.840 17.826 -20.804 9.883 -99.200 -91.000 HIS 69 0.900 11.473 -30.465 19.169 -99.200 -91.000 PHE 77 1.000 18.088 -31.149 -1.793 -99.200 -91.000 HIS 78 0.900 12.680 -22.325 -3.320 -99.200 -91.000 TYR 87 0.840 14.322 -10.868 -2.715 -99.200 -91.000 HIS 91 0.900 17.167 -8.406 0.214 -99.200 -91.000 PHE 93 1.000 14.898 -19.688 -0.126 -99.200 -91.000 TYR 99 0.840 -0.161 -30.146 -0.001 -99.200 -91.000 TYR 104 0.840 4.357 -24.620 -1.465 -99.200 -91.000 PHE 105 1.000 12.118 -23.488 1.721 -99.200 -91.000 TYR 111 0.840 7.910 -31.985 -5.722 -99.200 -91.000 TYR 117 0.840 8.393 -26.851 -8.479 -99.200 -91.000 HIS 127 0.900 20.731 -20.959 -11.802 -99.200 -91.000 TYR 129 0.840 19.331 -20.326 -3.795 -99.200 -91.000 PHE 138 1.000 6.457 -32.321 10.354 -99.200 -91.000 HIS 154 0.900 -11.861 -24.836 20.941 -99.200 -91.000 PHE 160 1.000 0.254 -27.985 14.318 -99.200 -91.000 PHE 173 1.000 8.650 -30.922 6.009 -99.200 -91.000 PHE 176 1.000 2.284 -21.217 5.682 -99.200 -91.000 PHE 177 1.000 4.804 -16.366 10.466 -99.200 -91.000 TYR 182 0.840 22.119 -18.836 5.611 -99.200 -91.000 TYR 185 0.840 26.714 -25.551 1.432 -99.200 -91.000 PHE 189 1.000 20.239 -28.769 -11.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3geyB1 LEU 460 HA -1.60 -0.06 0.18 -0.75 4.35 2.12 3geyB1 LEU 460 HB2 -0.18 -0.03 0.08 -0.04 1.64 1.47 3geyB1 LEU 460 HB3 -0.21 0.03 -0.04 -0.04 1.64 1.37 3geyB1 LEU 460 HG 0.01 -0.03 -0.00 -0.04 1.64 1.57 3geyB1 LEU 460 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 3geyB1 LEU 460 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.96 3geyB1 PRO 461 HA -0.49 0.06 0.29 -0.51 4.44 3.79 3geyB1 PRO 461 HB2 -1.30 -0.07 -0.01 -0.04 2.28 0.86 3geyB1 PRO 461 HB3 -0.79 -0.04 0.11 -0.04 2.02 1.27 3geyB1 PRO 461 HG2 -2.01 0.04 0.05 -0.04 2.03 0.07 3geyB1 PRO 461 HG3 -0.66 0.06 0.07 -0.04 2.03 1.46 3geyB1 PRO 461 HD2 -3.88 0.07 0.12 -0.04 3.68 -0.05 3geyB1 PRO 461 HD3 -1.92 0.21 0.12 -0.04 3.65 2.02 3geyB1 GLU 462 H -0.36 0.09 0.16 -0.55 8.60 7.94 3geyB1 GLU 462 HA -0.12 0.17 0.31 -0.75 4.29 3.90 3geyB1 GLU 462 HB2 -0.13 -0.07 0.12 -0.04 2.09 1.97 3geyB1 GLU 462 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 3geyB1 GLU 462 HG2 -0.06 0.00 0.04 -0.04 2.34 2.28 3geyB1 GLU 462 HG3 -0.09 0.07 0.04 -0.04 2.34 2.32 3geyB1 HIS 463 H -0.50 -0.02 -0.14 -0.55 8.41 7.21 3geyB1 HIS 463 HA 0.06 0.10 0.48 -0.75 4.63 4.53 3geyB1 HIS 463 HB2 0.13 -0.03 0.02 -0.04 3.26 3.34 3geyB1 HIS 463 HB3 0.09 -0.04 0.04 -0.04 3.20 3.25 3geyB1 HIS 463 HD2 0.11 -0.01 -0.02 -0.04 6.97 7.01 3geyB1 HIS 463 HE1 0.28 0.06 -0.05 -0.04 7.75 8.00 3geyB1 TRP 464 H 0.28 0.18 -0.51 -0.55 7.97 7.38 3geyB1 TRP 464 HA 0.02 -0.08 0.32 -0.75 4.62 4.12 3geyB1 TRP 464 HB2 -0.14 0.34 -0.10 -0.04 3.23 3.30 3geyB1 TRP 464 HB3 -0.11 0.06 -0.07 -0.04 3.23 3.07 3geyB1 TRP 464 HD1 0.59 -0.17 -0.18 -0.04 7.22 7.43 3geyB1 TRP 464 HE1 -0.24 -0.01 -0.03 -0.04 10.20 9.88 3geyB1 TRP 464 HE3 -0.17 0.07 -0.09 -0.04 7.59 7.36 3geyB1 TRP 464 HZ2 -0.63 0.04 0.05 -0.04 7.44 6.86 3geyB1 TRP 464 HZ3 -0.10 -0.01 -0.19 -0.04 7.13 6.80 3geyB1 TRP 464 HH2 -0.06 0.03 -0.33 -0.04 7.19 6.79 3geyB1 THR 465 H 0.00 0.02 0.09 -0.55 8.28 7.84 3geyB1 THR 465 HA 0.04 0.20 0.76 -0.75 4.39 4.64 3geyB1 THR 465 HB -0.02 -0.08 0.14 -0.04 4.32 4.32 3geyB1 THR 465 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 3geyB1 ASP 466 H -0.01 0.10 0.12 -0.55 8.40 8.06 3geyB1 ASP 466 HA -0.02 0.09 0.43 -0.75 4.63 4.38 3geyB1 ASP 466 HB2 -0.03 0.07 0.12 -0.04 2.71 2.82 3geyB1 ASP 466 HB3 -0.04 0.02 0.15 -0.04 2.70 2.79 3geyB1 MET 467 H -0.06 0.15 0.14 -0.55 8.47 8.16 3geyB1 MET 467 HA -0.08 0.25 0.77 -0.75 4.52 4.70 3geyB1 MET 467 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 3geyB1 MET 467 HB3 -0.05 -0.07 0.07 -0.04 2.03 1.94 3geyB1 MET 467 HG2 -0.15 0.00 -0.16 -0.04 2.63 2.28 3geyB1 MET 467 HG3 -0.07 0.14 -0.19 -0.04 2.56 2.40 3geyB1 MET 467 HE3 0.24 0.01 -0.11 -0.04 2.10 2.20 3geyB1 ASN 468 H -0.12 0.10 -0.25 -0.55 8.53 7.72 3geyB1 ASN 468 HA -0.23 0.02 0.28 -0.75 4.76 4.07 3geyB1 ASN 468 HB2 -0.02 0.07 -0.14 -0.04 2.88 2.75 3geyB1 ASN 468 HB3 0.04 0.03 0.18 -0.04 2.79 3.00 3geyB1 ASN 468 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 3geyB1 ASN 468 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 3geyB1 HIS 469 H -0.22 -0.03 -0.43 -0.55 8.41 7.19 3geyB1 HIS 469 HA 0.02 0.00 0.26 -0.75 4.63 4.16 3geyB1 HIS 469 HB2 0.01 0.23 0.24 -0.04 3.26 3.70 3geyB1 HIS 469 HB3 0.02 -0.03 0.17 -0.04 3.20 3.31 3geyB1 HIS 469 HD2 0.00 0.12 -0.22 -0.04 6.97 6.83 3geyB1 HIS 469 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 3geyB1 GLN 470 H 0.00 0.68 -0.15 -0.55 8.47 8.46 3geyB1 GLN 470 HA 0.02 0.12 0.74 -0.75 4.36 4.49 3geyB1 GLN 470 HB2 -0.04 0.02 0.04 -0.04 2.15 2.13 3geyB1 GLN 470 HB3 -0.01 -0.13 0.20 -0.04 2.02 2.05 3geyB1 GLN 470 HG2 0.03 0.02 -0.14 -0.04 2.40 2.26 3geyB1 GLN 470 HG3 -0.02 0.22 -0.02 -0.04 2.39 2.53 3geyB1 GLN 470 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.93 3geyB1 GLN 470 HE22 -0.04 0.10 0.09 -0.04 7.69 7.81 3geyB1 LEU 471 H -0.03 0.11 0.23 -0.55 8.37 8.13 3geyB1 LEU 471 HA -0.01 0.21 0.83 -0.75 4.35 4.63 3geyB1 LEU 471 HB2 -0.28 0.03 0.11 -0.04 1.64 1.45 3geyB1 LEU 471 HB3 -0.55 -0.11 0.16 -0.04 1.64 1.09 3geyB1 LEU 471 HG -0.08 0.01 -0.03 -0.04 1.64 1.50 3geyB1 LEU 471 HD13 -0.40 0.00 0.03 -0.04 0.93 0.53 3geyB1 LEU 471 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 3geyB1 PHE 472 H 0.02 0.12 0.15 -0.55 8.34 8.08 3geyB1 PHE 472 HA -0.12 0.52 1.00 -0.75 4.62 5.27 3geyB1 PHE 472 HB2 -0.14 0.01 0.03 -0.04 3.15 3.01 3geyB1 PHE 472 HB3 -0.14 -0.08 0.05 -0.04 3.06 2.85 3geyB1 PHE 472 HD2 -0.11 -0.03 -0.11 -0.04 7.28 7.00 3geyB1 PHE 472 HE2 -0.10 0.02 -0.11 -0.04 7.38 7.15 3geyB1 PHE 472 HZ -0.09 -0.04 -0.15 -0.04 7.32 7.01 3geyB1 CYS 473 H -0.76 0.50 0.25 -0.55 8.50 7.95 3geyB1 CYS 473 HA -0.82 0.03 0.28 -0.75 4.58 3.31 3geyB1 CYS 473 HB2 -0.28 0.00 0.13 -0.04 2.97 2.78 3geyB1 CYS 473 HB3 -0.26 0.11 -0.06 -0.04 2.97 2.72 3geyB1 MET 474 H -0.43 0.16 0.11 -0.55 8.47 7.77 3geyB1 MET 474 HA -0.33 0.23 0.88 -0.75 4.52 4.54 3geyB1 MET 474 HB2 -0.14 -0.02 0.13 -0.04 2.15 2.08 3geyB1 MET 474 HB3 -0.12 -0.00 -0.08 -0.04 2.03 1.80 3geyB1 MET 474 HG2 -0.26 -0.06 -0.09 -0.04 2.63 2.18 3geyB1 MET 474 HG3 0.01 0.01 -0.06 -0.04 2.56 2.48 3geyB1 MET 474 HE3 -0.01 -0.00 -0.17 -0.04 2.10 1.88 3geyB1 VAL 475 H -0.24 0.73 0.24 -0.55 8.24 8.42 3geyB1 VAL 475 HA -0.13 0.15 0.87 -0.75 4.13 4.27 3geyB1 VAL 475 HB -0.19 -0.06 0.19 -0.04 2.12 2.02 3geyB1 VAL 475 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 3geyB1 VAL 475 HG23 -0.26 0.02 -0.14 -0.04 0.95 0.53 3geyB1 GLN 476 H -0.06 0.20 0.13 -0.55 8.47 8.20 3geyB1 GLN 476 HA 0.00 0.05 0.64 -0.75 4.36 4.29 3geyB1 GLN 476 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.17 3geyB1 GLN 476 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 3geyB1 GLN 476 HG2 0.03 0.20 -0.02 -0.04 2.40 2.56 3geyB1 GLN 476 HG3 0.02 -0.06 0.02 -0.04 2.39 2.33 3geyB1 GLN 476 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 3geyB1 GLN 476 HE22 0.02 0.06 0.05 -0.04 7.69 7.78 3geyB1 LEU 477 H 0.08 0.67 0.47 -0.55 8.37 9.05 3geyB1 LEU 477 HA 0.06 0.09 0.48 -0.75 4.35 4.23 3geyB1 LEU 477 HB2 0.24 0.00 0.08 -0.04 1.64 1.93 3geyB1 LEU 477 HB3 0.19 -0.14 0.08 -0.04 1.64 1.72 3geyB1 LEU 477 HG 0.13 0.07 -0.07 -0.04 1.64 1.73 3geyB1 LEU 477 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 3geyB1 LEU 477 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 3geyB1 GLU 478 H 0.06 0.07 0.17 -0.55 8.60 8.35 3geyB1 GLU 478 HA -0.07 0.28 0.91 -0.75 4.29 4.66 3geyB1 GLU 478 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 3geyB1 GLU 478 HB3 -0.03 -0.12 0.12 -0.04 1.99 1.92 3geyB1 GLU 478 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 3geyB1 GLU 478 HG3 -0.08 0.14 -0.02 -0.04 2.34 2.35 3geyB1 PRO 479 HA -1.52 -0.04 0.50 -0.51 4.44 2.86 3geyB1 PRO 479 HB2 -0.33 0.05 0.02 -0.04 2.28 1.98 3geyB1 PRO 479 HB3 -0.75 0.04 0.07 -0.04 2.02 1.34 3geyB1 PRO 479 HG2 -0.23 0.09 0.09 -0.04 2.03 1.93 3geyB1 PRO 479 HG3 -0.55 0.05 0.05 -0.04 2.03 1.54 3geyB1 PRO 479 HD2 -0.19 0.10 0.25 -0.04 3.68 3.80 3geyB1 PRO 479 HD3 -0.18 0.35 0.29 -0.04 3.65 4.07 3geyB1 GLY 480 H -0.17 0.12 0.14 -0.55 8.43 7.97 3geyB1 GLY 480 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 3geyB1 GLY 480 HA3 -0.07 0.20 0.69 -0.51 4.01 4.32 3geyB1 GLN 481 H -0.05 0.29 -0.27 -0.55 8.47 7.90 3geyB1 GLN 481 HA 0.01 0.21 0.80 -0.75 4.36 4.63 3geyB1 GLN 481 HB2 0.04 -0.00 0.14 -0.04 2.15 2.29 3geyB1 GLN 481 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 3geyB1 GLN 481 HG2 -0.01 0.05 -0.14 -0.04 2.40 2.26 3geyB1 GLN 481 HG3 -0.03 0.12 -0.17 -0.04 2.39 2.26 3geyB1 GLN 481 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 3geyB1 GLN 481 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.64 3geyB1 SER 482 H 0.03 0.22 0.15 -0.55 8.46 8.33 3geyB1 SER 482 HA 0.04 0.09 0.23 -0.75 4.49 4.09 3geyB1 SER 482 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 3geyB1 SER 482 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 3geyB1 GLU 483 H 0.05 0.09 -0.21 -0.55 8.60 7.99 3geyB1 GLU 483 HA 0.01 0.09 0.30 -0.75 4.29 3.95 3geyB1 GLU 483 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 3geyB1 GLU 483 HB3 0.07 -0.05 0.07 -0.04 1.99 2.03 3geyB1 GLU 483 HG2 0.01 -0.01 -0.23 -0.04 2.34 2.07 3geyB1 GLU 483 HG3 0.03 0.01 -0.01 -0.04 2.34 2.34 3geyB1 TYR 484 H 0.14 0.13 -0.10 -0.55 8.29 7.91 3geyB1 TYR 484 HA -0.08 0.04 0.39 -0.75 4.56 4.16 3geyB1 TYR 484 HB2 -0.02 -0.02 -0.07 -0.04 3.06 2.90 3geyB1 TYR 484 HB3 -0.02 0.05 0.18 -0.04 2.98 3.15 3geyB1 TYR 484 HD2 -0.02 0.01 -0.33 -0.04 7.15 6.76 3geyB1 TYR 484 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.72 3geyB1 ASN 485 H 0.20 0.63 -0.10 -0.55 8.53 8.71 3geyB1 ASN 485 HA 0.17 -0.01 0.31 -0.75 4.76 4.47 3geyB1 ASN 485 HB2 0.08 0.08 -0.08 -0.04 2.88 2.92 3geyB1 ASN 485 HB3 0.08 0.01 -0.04 -0.04 2.79 2.80 3geyB1 ASN 485 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 3geyB1 ASN 485 HD22 0.05 0.06 -0.21 -0.04 7.74 7.59 3geyB1 THR 486 H 0.00 0.60 -0.31 -0.55 8.28 8.03 3geyB1 THR 486 HA 0.00 0.02 0.46 -0.75 4.39 4.12 3geyB1 THR 486 HB -0.06 0.12 0.14 -0.04 4.32 4.48 3geyB1 THR 486 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 3geyB1 ILE 487 H -0.18 0.46 -0.08 -0.55 8.25 7.91 3geyB1 ILE 487 HA -0.10 0.06 0.46 -0.75 4.18 3.85 3geyB1 ILE 487 HB -0.38 0.10 0.10 -0.04 1.89 1.67 3geyB1 ILE 487 HG12 -0.52 0.18 0.06 -0.04 1.49 1.18 3geyB1 ILE 487 HG13 -1.26 -0.04 -0.05 -0.04 1.21 -0.19 3geyB1 ILE 487 HG23 -0.18 -0.02 -0.14 -0.04 0.93 0.55 3geyB1 ILE 487 HD13 -0.30 -0.01 -0.08 -0.04 0.88 0.45 3geyB1 LYS 488 H -0.19 0.56 -0.11 -0.55 8.42 8.12 3geyB1 LYS 488 HA -0.10 0.02 0.42 -0.75 4.32 3.91 3geyB1 LYS 488 HB2 -0.31 -0.00 0.02 -0.04 1.87 1.53 3geyB1 LYS 488 HB3 -0.01 0.08 0.09 -0.04 1.79 1.90 3geyB1 LYS 488 HG2 0.06 0.01 -0.24 -0.04 1.46 1.25 3geyB1 LYS 488 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 3geyB1 LYS 488 HD2 0.26 -0.02 -0.04 -0.04 1.69 1.84 3geyB1 LYS 488 HD3 0.16 -0.02 -0.04 -0.04 1.68 1.74 3geyB1 LYS 488 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 3geyB1 LYS 488 HE3 0.11 0.01 -0.01 -0.04 2.99 3.06 3geyB1 ASP 489 H 0.01 0.49 -0.32 -0.55 8.40 8.03 3geyB1 ASP 489 HA 0.04 0.01 0.38 -0.75 4.63 4.31 3geyB1 ASP 489 HB2 0.03 0.17 0.16 -0.04 2.71 3.02 3geyB1 ASP 489 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.65 3geyB1 LYS 490 H 0.06 0.34 -0.26 -0.55 8.42 8.02 3geyB1 LYS 490 HA 0.11 0.08 0.50 -0.75 4.32 4.25 3geyB1 LYS 490 HB2 0.18 0.08 0.08 -0.04 1.87 2.17 3geyB1 LYS 490 HB3 0.29 0.00 0.04 -0.04 1.79 2.08 3geyB1 LYS 490 HG2 0.08 -0.02 0.02 -0.04 1.46 1.49 3geyB1 LYS 490 HG3 0.05 0.14 0.07 -0.04 1.46 1.69 3geyB1 LYS 490 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3geyB1 LYS 490 HD3 0.03 0.00 -0.02 -0.04 1.68 1.64 3geyB1 LYS 490 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3geyB1 LYS 490 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3geyB1 PHE 491 H 0.19 0.34 -0.35 -0.55 8.34 7.96 3geyB1 PHE 491 HA -0.28 0.02 0.54 -0.75 4.62 4.16 3geyB1 PHE 491 HB2 -0.09 0.03 0.02 -0.04 3.15 3.06 3geyB1 PHE 491 HB3 -0.12 0.11 0.15 -0.04 3.06 3.17 3geyB1 PHE 491 HD2 -0.27 0.02 -0.13 -0.04 7.28 6.86 3geyB1 PHE 491 HE2 -0.64 0.06 -0.18 -0.04 7.38 6.58 3geyB1 PHE 491 HZ -1.27 -0.00 -0.17 -0.04 7.32 5.84 3geyB1 THR 492 H 0.13 0.77 0.03 -0.55 8.28 8.66 3geyB1 THR 492 HA -0.16 0.05 -0.12 -0.75 4.39 3.40 3geyB1 THR 492 HB 0.02 -0.04 -0.02 -0.04 4.32 4.23 3geyB1 THR 492 HG23 0.17 0.06 0.01 -0.04 1.22 1.42 3geyB1 ARG 493 H -0.03 0.32 -0.62 -0.55 8.46 7.59 3geyB1 ARG 493 HA -0.02 0.02 0.32 -0.75 4.34 3.90 3geyB1 ARG 493 HB2 0.02 0.30 0.17 -0.04 1.90 2.34 3geyB1 ARG 493 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.76 3geyB1 ARG 493 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 3geyB1 ARG 493 HG3 0.00 -0.04 0.10 -0.04 1.67 1.70 3geyB1 ARG 493 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 3geyB1 ARG 493 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 3geyB1 THR 494 H -0.21 0.29 -0.42 -0.55 8.28 7.38 3geyB1 THR 494 HA -0.09 0.22 0.80 -0.75 4.39 4.57 3geyB1 THR 494 HB -0.09 -0.04 0.17 -0.04 4.32 4.32 3geyB1 THR 494 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.06 3geyB1 CYS 495 H -0.35 0.23 -0.06 -0.55 8.50 7.77 3geyB1 CYS 495 HA -0.17 0.16 0.89 -0.75 4.58 4.71 3geyB1 CYS 495 HB2 -1.69 0.19 -0.13 -0.04 2.97 1.30 3geyB1 CYS 495 HB3 -0.86 -0.05 0.08 -0.04 2.97 2.10 3geyB1 SER 496 H -0.10 0.24 -0.12 -0.55 8.46 7.93 3geyB1 SER 496 HA -0.00 0.06 0.46 -0.75 4.49 4.25 3geyB1 SER 496 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 3geyB1 SER 496 HB3 -0.03 0.10 0.08 -0.04 3.93 4.05 3geyB1 SER 497 H -0.06 -0.00 -0.43 -0.55 8.46 7.42 3geyB1 SER 497 HA -0.05 0.13 0.48 -0.75 4.49 4.30 3geyB1 SER 497 HB2 -0.20 0.01 0.04 -0.04 3.95 3.76 3geyB1 SER 497 HB3 -0.10 -0.02 0.00 -0.04 3.93 3.77 3geyB1 TYR 498 H 0.15 0.21 -0.29 -0.55 8.29 7.81 3geyB1 TYR 498 HA 0.14 0.19 0.69 -0.75 4.56 4.82 3geyB1 TYR 498 HB2 0.22 0.04 -0.02 -0.04 3.06 3.25 3geyB1 TYR 498 HB3 0.50 -0.02 -0.08 -0.04 2.98 3.34 3geyB1 TYR 498 HD2 0.11 0.06 -0.03 -0.04 7.15 7.25 3geyB1 TYR 498 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.82 3geyB1 ALA 499 H 0.35 0.58 0.13 -0.55 8.40 8.91 3geyB1 ALA 499 HA 0.15 0.19 0.91 -0.75 4.34 4.84 3geyB1 ALA 499 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 3geyB1 ILE 500 H 0.09 0.20 0.06 -0.55 8.25 8.06 3geyB1 ILE 500 HA -0.01 0.06 0.58 -0.75 4.18 4.06 3geyB1 ILE 500 HB 0.02 -0.01 0.10 -0.04 1.89 1.95 3geyB1 ILE 500 HG12 -0.68 0.02 -0.13 -0.04 1.49 0.66 3geyB1 ILE 500 HG13 -0.09 0.05 -0.05 -0.04 1.21 1.08 3geyB1 ILE 500 HG23 -0.14 0.01 -0.28 -0.04 0.93 0.48 3geyB1 ILE 500 HD13 -0.27 -0.01 -0.05 -0.04 0.88 0.51 3geyB1 GLU 501 H 0.03 0.48 0.55 -0.55 8.60 9.12 3geyB1 GLU 501 HA 0.04 0.06 0.60 -0.75 4.29 4.24 3geyB1 GLU 501 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 3geyB1 GLU 501 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 3geyB1 GLU 501 HG2 0.01 -0.01 -0.30 -0.04 2.34 2.00 3geyB1 GLU 501 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 3geyB1 LYS 502 H 0.00 0.50 0.28 -0.55 8.42 8.64 3geyB1 LYS 502 HA 0.12 0.09 0.31 -0.75 4.32 4.08 3geyB1 LYS 502 HB2 0.05 -0.03 0.12 -0.04 1.87 1.98 3geyB1 LYS 502 HB3 0.04 0.22 -0.02 -0.04 1.79 1.99 3geyB1 LYS 502 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 3geyB1 LYS 502 HG3 0.01 -0.03 -0.25 -0.04 1.46 1.15 3geyB1 LYS 502 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 3geyB1 LYS 502 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 3geyB1 LYS 502 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 3geyB1 LYS 502 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.83 3geyB1 ILE 503 H 0.11 0.24 0.16 -0.55 8.25 8.22 3geyB1 ILE 503 HA -0.04 0.32 0.98 -0.75 4.18 4.69 3geyB1 ILE 503 HB -0.13 -0.08 0.07 -0.04 1.89 1.71 3geyB1 ILE 503 HG12 -0.27 0.09 -0.16 -0.04 1.49 1.10 3geyB1 ILE 503 HG13 -0.32 -0.07 -0.38 -0.04 1.21 0.40 3geyB1 ILE 503 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 3geyB1 ILE 503 HD13 -0.80 -0.01 -0.12 -0.04 0.88 -0.08 3geyB1 GLU 504 H 0.03 0.53 0.24 -0.55 8.60 8.85 3geyB1 GLU 504 HA 0.01 0.23 1.05 -0.75 4.29 4.82 3geyB1 GLU 504 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 3geyB1 GLU 504 HB3 -0.06 0.03 -0.23 -0.04 1.99 1.68 3geyB1 GLU 504 HG2 -0.02 -0.01 -0.23 -0.04 2.34 2.04 3geyB1 GLU 504 HG3 0.00 -0.07 -0.37 -0.04 2.34 1.87 3geyB1 ARG 505 H -0.04 0.68 0.29 -0.55 8.46 8.84 3geyB1 ARG 505 HA -0.48 0.21 0.82 -0.75 4.34 4.14 3geyB1 ARG 505 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.86 3geyB1 ARG 505 HB3 -0.25 -0.04 0.17 -0.04 1.80 1.64 3geyB1 ARG 505 HG2 -0.60 0.11 -0.17 -0.04 1.67 0.96 3geyB1 ARG 505 HG3 -0.73 0.00 0.02 -0.04 1.67 0.93 3geyB1 ARG 505 HD2 -0.43 -0.06 -0.11 -0.04 3.22 2.58 3geyB1 ARG 505 HD3 -0.25 -0.03 -0.18 -0.04 3.22 2.73 3geyB1 ILE 506 H -0.37 0.78 0.28 -0.55 8.25 8.38 3geyB1 ILE 506 HA -0.25 0.04 0.78 -0.75 4.18 4.00 3geyB1 ILE 506 HB -0.15 0.31 0.20 -0.04 1.89 2.21 3geyB1 ILE 506 HG12 0.01 -0.06 -0.25 -0.04 1.49 1.14 3geyB1 ILE 506 HG13 -0.07 0.01 -0.33 -0.04 1.21 0.77 3geyB1 ILE 506 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.79 3geyB1 ILE 506 HD13 0.20 -0.03 -0.51 -0.04 0.88 0.50 3geyB1 GLN 507 H -0.52 0.48 0.23 -0.55 8.47 8.11 3geyB1 GLN 507 HA -1.64 0.16 0.88 -0.75 4.36 3.00 3geyB1 GLN 507 HB2 -0.67 0.08 0.26 -0.04 2.15 1.79 3geyB1 GLN 507 HB3 -1.11 -0.01 0.03 -0.04 2.02 0.90 3geyB1 GLN 507 HG2 -2.16 0.03 -0.19 -0.04 2.40 0.03 3geyB1 GLN 507 HG3 -0.80 0.05 -0.16 -0.04 2.39 1.44 3geyB1 GLN 507 HE21 -0.12 0.27 -0.13 -0.04 6.97 6.95 3geyB1 GLN 507 HE22 -0.39 -0.04 -0.08 -0.04 7.69 7.14 3geyB1 ASN 508 H 0.27 0.32 -0.01 -0.55 8.53 8.56 3geyB1 ASN 508 HA 0.27 0.23 1.09 -0.75 4.76 5.59 3geyB1 ASN 508 HB2 0.26 0.16 0.03 -0.04 2.88 3.29 3geyB1 ASN 508 HB3 0.47 -0.04 0.19 -0.04 2.79 3.37 3geyB1 ASN 508 HD21 -0.21 0.19 0.19 -0.04 7.03 7.15 3geyB1 ASN 508 HD22 -0.14 0.32 0.22 -0.04 7.74 8.09 3geyB1 ALA 509 H 0.25 0.81 0.29 -0.55 8.40 9.21 3geyB1 ALA 509 HA 0.48 0.06 0.38 -0.75 4.34 4.51 3geyB1 ALA 509 HB3 0.24 0.01 0.18 -0.04 1.41 1.80 3geyB1 PHE 510 H 0.29 0.16 -0.04 -0.55 8.34 8.20 3geyB1 PHE 510 HA 0.14 0.06 0.41 -0.75 4.62 4.47 3geyB1 PHE 510 HB2 0.08 0.02 0.13 -0.04 3.15 3.34 3geyB1 PHE 510 HB3 0.07 0.05 -0.00 -0.04 3.06 3.14 3geyB1 PHE 510 HD2 0.07 -0.02 -0.04 -0.04 7.28 7.24 3geyB1 PHE 510 HE2 0.05 0.02 0.00 -0.04 7.38 7.42 3geyB1 PHE 510 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 3geyB1 LEU 511 H 0.34 0.13 -0.09 -0.55 8.37 8.20 3geyB1 LEU 511 HA 0.24 0.05 0.45 -0.75 4.35 4.33 3geyB1 LEU 511 HB2 0.45 0.02 0.11 -0.04 1.64 2.17 3geyB1 LEU 511 HB3 0.43 0.02 -0.04 -0.04 1.64 2.00 3geyB1 LEU 511 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 3geyB1 LEU 511 HD13 -0.11 -0.01 -0.20 -0.04 0.93 0.56 3geyB1 LEU 511 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 3geyB1 TRP 512 H 0.64 0.61 -0.17 -0.55 7.97 8.50 3geyB1 TRP 512 HA -0.12 -0.02 0.41 -0.75 4.62 4.13 3geyB1 TRP 512 HB2 0.09 0.01 0.11 -0.04 3.23 3.40 3geyB1 TRP 512 HB3 0.11 0.15 0.19 -0.04 3.23 3.64 3geyB1 TRP 512 HD1 -0.20 0.07 -0.09 -0.04 7.22 6.95 3geyB1 TRP 512 HE1 -0.31 0.03 -0.03 -0.04 10.20 9.85 3geyB1 TRP 512 HE3 -1.51 0.03 0.01 -0.04 7.59 6.07 3geyB1 TRP 512 HZ2 -0.22 -0.02 0.01 -0.04 7.44 7.17 3geyB1 TRP 512 HZ3 -0.24 -0.01 -0.01 -0.04 7.13 6.83 3geyB1 TRP 512 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.07 3geyB1 GLN 513 H 0.32 0.64 -0.01 -0.55 8.47 8.88 3geyB1 GLN 513 HA -0.03 -0.01 0.43 -0.75 4.36 4.00 3geyB1 GLN 513 HB2 0.09 0.08 0.23 -0.04 2.15 2.51 3geyB1 GLN 513 HB3 0.03 -0.07 0.04 -0.04 2.02 1.99 3geyB1 GLN 513 HG2 0.16 -0.05 0.06 -0.04 2.40 2.54 3geyB1 GLN 513 HG3 0.30 0.61 0.19 -0.04 2.39 3.45 3geyB1 GLN 513 HE21 0.24 -0.04 -0.04 -0.04 6.97 7.09 3geyB1 GLN 513 HE22 0.23 0.03 -0.04 -0.04 7.69 7.87 3geyB1 SER 514 H 0.09 0.56 -0.01 -0.55 8.46 8.56 3geyB1 SER 514 HA -0.02 -0.02 0.38 -0.75 4.49 4.08 3geyB1 SER 514 HB2 0.11 0.11 0.14 -0.04 3.95 4.27 3geyB1 SER 514 HB3 0.05 -0.07 0.06 -0.04 3.93 3.93 3geyB1 TYR 515 H 0.13 0.59 -0.18 -0.55 8.29 8.27 3geyB1 TYR 515 HA -0.07 0.23 0.56 -0.75 4.56 4.53 3geyB1 TYR 515 HB2 0.06 0.05 0.02 -0.04 3.06 3.14 3geyB1 TYR 515 HB3 -0.27 0.10 0.17 -0.04 2.98 2.94 3geyB1 TYR 515 HD2 -0.35 0.03 -0.28 -0.04 7.15 6.50 3geyB1 TYR 515 HE2 -0.14 0.03 -0.28 -0.04 6.85 6.42 3geyB1 GLN 516 H -0.34 0.74 0.03 -0.55 8.47 8.36 3geyB1 GLN 516 HA -0.47 -0.04 0.43 -0.75 4.36 3.52 3geyB1 GLN 516 HB2 -0.41 0.14 0.18 -0.04 2.15 2.01 3geyB1 GLN 516 HB3 -0.33 -0.07 0.04 -0.04 2.02 1.61 3geyB1 GLN 516 HG2 -1.58 0.18 0.11 -0.04 2.40 1.07 3geyB1 GLN 516 HG3 -1.07 -0.02 0.01 -0.04 2.39 1.27 3geyB1 GLN 516 HE21 -0.41 -0.04 -0.03 -0.04 6.97 6.45 3geyB1 GLN 516 HE22 -2.17 0.03 -0.01 -0.04 7.69 5.50 3geyB1 VAL 517 H -0.18 0.65 -0.07 -0.55 8.24 8.10 3geyB1 VAL 517 HA -0.13 -0.01 0.55 -0.75 4.13 3.78 3geyB1 VAL 517 HB -0.09 0.17 0.14 -0.04 2.12 2.30 3geyB1 VAL 517 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.73 3geyB1 VAL 517 HG23 -0.08 0.01 0.04 -0.04 0.95 0.88 3geyB1 LYS 518 H -0.20 0.40 -0.37 -0.55 8.42 7.70 3geyB1 LYS 518 HA -0.14 -0.02 0.52 -0.75 4.32 3.93 3geyB1 LYS 518 HB2 -0.11 0.05 0.23 -0.04 1.87 2.00 3geyB1 LYS 518 HB3 -0.31 0.26 0.33 -0.04 1.79 2.03 3geyB1 LYS 518 HG2 -0.06 -0.01 -0.16 -0.04 1.46 1.19 3geyB1 LYS 518 HG3 -0.16 -0.05 -0.10 -0.04 1.46 1.11 3geyB1 LYS 518 HD2 -0.12 -0.06 0.14 -0.04 1.69 1.61 3geyB1 LYS 518 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.54 3geyB1 LYS 518 HE2 -0.07 -0.07 -0.05 -0.04 2.99 2.76 3geyB1 LYS 518 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.91 3geyB1 LYS 519 H -0.42 0.57 0.05 -0.55 8.42 8.07 3geyB1 LYS 519 HA -0.29 0.02 0.42 -0.75 4.32 3.71 3geyB1 LYS 519 HB2 -0.64 0.04 0.06 -0.04 1.87 1.30 3geyB1 LYS 519 HB3 -0.35 0.09 0.19 -0.04 1.79 1.68 3geyB1 LYS 519 HG2 -0.18 -0.01 -0.22 -0.04 1.46 1.02 3geyB1 LYS 519 HG3 -0.21 -0.06 -0.03 -0.04 1.46 1.12 3geyB1 LYS 519 HD2 -0.19 0.00 -0.05 -0.04 1.69 1.40 3geyB1 LYS 519 HD3 -0.18 0.02 -0.02 -0.04 1.68 1.45 3geyB1 LYS 519 HE2 -0.06 -0.06 -0.05 -0.04 2.99 2.79 3geyB1 LYS 519 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 3geyB1 ARG 520 H -0.20 0.67 -0.03 -0.55 8.46 8.35 3geyB1 ARG 520 HA -0.12 -0.00 0.44 -0.75 4.34 3.91 3geyB1 ARG 520 HB2 -0.13 0.14 0.17 -0.04 1.90 2.04 3geyB1 ARG 520 HB3 -0.10 -0.03 -0.01 -0.04 1.80 1.62 3geyB1 ARG 520 HG2 -0.09 -0.04 0.04 -0.04 1.67 1.54 3geyB1 ARG 520 HG3 -0.13 0.02 0.06 -0.04 1.67 1.58 3geyB1 ARG 520 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.08 3geyB1 ARG 520 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 3geyB1 GLN 521 H -0.14 0.43 -0.34 -0.55 8.47 7.87 3geyB1 GLN 521 HA -0.09 0.00 0.48 -0.75 4.36 3.99 3geyB1 GLN 521 HB2 -0.12 0.19 0.19 -0.04 2.15 2.37 3geyB1 GLN 521 HB3 -0.10 -0.06 0.05 -0.04 2.02 1.87 3geyB1 GLN 521 HG2 -0.08 -0.10 0.07 -0.04 2.40 2.25 3geyB1 GLN 521 HG3 -0.10 0.27 0.17 -0.04 2.39 2.68 3geyB1 GLN 521 HE21 -0.07 -0.06 -0.02 -0.04 6.97 6.78 3geyB1 GLN 521 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.55 3geyB1 MET 522 H -0.14 0.47 -0.19 -0.55 8.47 8.06 3geyB1 MET 522 HA -0.11 0.02 0.51 -0.75 4.52 4.19 3geyB1 MET 522 HB2 -0.12 0.11 0.13 -0.04 2.15 2.23 3geyB1 MET 522 HB3 -0.15 0.06 0.13 -0.04 2.03 2.04 3geyB1 MET 522 HG2 -0.13 -0.06 -0.09 -0.04 2.63 2.31 3geyB1 MET 522 HG3 -0.08 -0.01 0.06 -0.04 2.56 2.49 3geyB1 MET 522 HE3 -0.04 0.03 -0.01 -0.04 2.10 2.03 3geyB1 ASP 523 H -0.14 0.60 -0.02 -0.55 8.40 8.29 3geyB1 ASP 523 HA -0.19 0.31 0.60 -0.75 4.63 4.59 3geyB1 ASP 523 HB2 -0.10 0.08 0.14 -0.04 2.71 2.79 3geyB1 ASP 523 HB3 -0.08 -0.07 -0.04 -0.04 2.70 2.47 3geyB1 ILE 524 H -0.10 0.41 -0.32 -0.55 8.25 7.69 3geyB1 ILE 524 HA -0.06 0.03 0.46 -0.75 4.18 3.85 3geyB1 ILE 524 HB -0.07 0.14 0.21 -0.04 1.89 2.12 3geyB1 ILE 524 HG12 -0.05 -0.07 0.02 -0.04 1.49 1.34 3geyB1 ILE 524 HG13 -0.07 0.20 0.08 -0.04 1.21 1.38 3geyB1 ILE 524 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.69 3geyB1 ILE 524 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 3geyB1 LYS 525 H -0.09 0.55 0.02 -0.55 8.42 8.34 3geyB1 LYS 525 HA -0.06 0.02 0.43 -0.75 4.32 3.96 3geyB1 LYS 525 HB2 -0.07 -0.02 0.14 -0.04 1.87 1.88 3geyB1 LYS 525 HB3 -0.08 0.05 0.21 -0.04 1.79 1.93 3geyB1 LYS 525 HG2 -0.06 0.02 -0.24 -0.04 1.46 1.14 3geyB1 LYS 525 HG3 -0.06 -0.06 0.06 -0.04 1.46 1.36 3geyB1 LYS 525 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 3geyB1 LYS 525 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 3geyB1 LYS 525 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 3geyB1 LYS 525 HE3 -0.08 0.02 0.03 -0.04 2.99 2.93 3geyB1 ASN 526 H -0.13 0.54 -0.20 -0.55 8.53 8.19 3geyB1 ASN 526 HA -0.04 0.11 0.59 -0.75 4.76 4.66 3geyB1 ASN 526 HB2 -0.39 0.23 0.09 -0.04 2.88 2.77 3geyB1 ASN 526 HB3 -0.30 -0.10 0.06 -0.04 2.79 2.41 3geyB1 ASN 526 HD21 -0.02 -0.13 0.06 -0.04 7.03 6.89 3geyB1 ASN 526 HD22 -0.21 -0.02 -0.08 -0.04 7.74 7.39 3geyB1 ASP 527 H -0.06 0.31 -0.68 -0.55 8.40 7.42 3geyB1 ASP 527 HA -0.02 0.04 0.29 -0.75 4.63 4.19 3geyB1 ASP 527 HB2 0.03 0.15 -0.13 -0.04 2.71 2.72 3geyB1 ASP 527 HB3 0.02 -0.10 0.23 -0.04 2.70 2.80 3geyB1 HIS 528 H -0.16 0.20 -0.44 -0.55 8.41 7.47 3geyB1 HIS 528 HA -0.02 0.08 0.47 -0.75 4.63 4.41 3geyB1 HIS 528 HB2 -0.01 -0.14 0.17 -0.04 3.26 3.23 3geyB1 HIS 528 HB3 -0.02 0.21 -0.31 -0.04 3.20 3.05 3geyB1 HIS 528 HD2 -0.02 0.22 -0.05 -0.04 6.97 7.08 3geyB1 HIS 528 HE1 -0.00 0.39 -0.35 -0.04 7.75 7.74 3geyB1 LYS 529 H 0.31 0.11 0.14 -0.55 8.42 8.43 3geyB1 LYS 529 HA -0.03 0.20 0.46 -0.75 4.32 4.19 3geyB1 LYS 529 HB2 0.04 0.02 -0.03 -0.04 1.87 1.86 3geyB1 LYS 529 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 3geyB1 LYS 529 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3geyB1 LYS 529 HG3 0.00 -0.03 0.13 -0.04 1.46 1.52 3geyB1 LYS 529 HD2 -0.03 0.06 -0.08 -0.04 1.69 1.60 3geyB1 LYS 529 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.57 3geyB1 LYS 529 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3geyB1 LYS 529 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 3geyB1 ASN 530 H 0.79 0.10 -0.08 -0.55 8.53 8.79 3geyB1 ASN 530 HA 0.09 0.17 0.85 -0.75 4.76 5.11 3geyB1 ASN 530 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 3geyB1 ASN 530 HB3 0.03 0.03 0.16 -0.04 2.79 2.98 3geyB1 ASN 530 HD21 0.05 0.02 0.00 -0.04 7.03 7.06 3geyB1 ASN 530 HD22 -0.01 0.00 0.06 -0.04 7.74 7.75 3geyB1 ASN 531 H 0.02 0.26 -0.13 -0.55 8.53 8.13 3geyB1 ASN 531 HA 0.06 0.23 0.85 -0.75 4.76 5.15 3geyB1 ASN 531 HB2 -0.09 0.05 -0.08 -0.04 2.88 2.72 3geyB1 ASN 531 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.68 3geyB1 ASN 531 HD21 -0.37 0.23 -0.38 -0.04 7.03 6.47 3geyB1 ASN 531 HD22 -0.18 -0.05 -0.40 -0.04 7.74 7.07 3geyB1 GLU 532 H 0.00 0.10 0.06 -0.55 8.60 8.23 3geyB1 GLU 532 HA -0.03 0.27 0.85 -0.75 4.29 4.63 3geyB1 GLU 532 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 3geyB1 GLU 532 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 3geyB1 GLU 532 HG2 0.06 0.00 -0.16 -0.04 2.34 2.21 3geyB1 GLU 532 HG3 0.14 0.03 -0.18 -0.04 2.34 2.29 3geyB1 ARG 533 H -0.08 0.48 0.32 -0.55 8.46 8.63 3geyB1 ARG 533 HA -0.06 0.13 0.81 -0.75 4.34 4.47 3geyB1 ARG 533 HB2 -0.29 0.02 0.03 -0.04 1.90 1.63 3geyB1 ARG 533 HB3 -0.19 0.05 -0.14 -0.04 1.80 1.48 3geyB1 ARG 533 HG2 -0.11 0.02 -0.04 -0.04 1.67 1.51 3geyB1 ARG 533 HG3 -0.15 -0.01 -0.44 -0.04 1.67 1.03 3geyB1 ARG 533 HD2 -0.93 -0.03 -0.15 -0.04 3.22 2.07 3geyB1 ARG 533 HD3 -0.41 0.00 -0.13 -0.04 3.22 2.64 3geyB1 LEU 534 H -0.05 0.17 0.11 -0.55 8.37 8.05 3geyB1 LEU 534 HA -0.08 0.21 0.83 -0.75 4.35 4.56 3geyB1 LEU 534 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.61 3geyB1 LEU 534 HB3 -0.08 0.02 0.16 -0.04 1.64 1.70 3geyB1 LEU 534 HG -0.16 0.05 -0.12 -0.04 1.64 1.38 3geyB1 LEU 534 HD13 0.06 0.01 -0.18 -0.04 0.93 0.77 3geyB1 LEU 534 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 3geyB1 LEU 535 H -0.17 0.71 0.35 -0.55 8.37 8.71 3geyB1 LEU 535 HA -0.17 0.28 0.91 -0.75 4.35 4.61 3geyB1 LEU 535 HB2 -0.07 -0.03 -0.10 -0.04 1.64 1.40 3geyB1 LEU 535 HB3 0.12 0.01 -0.13 -0.04 1.64 1.59 3geyB1 LEU 535 HG -0.15 -0.04 -0.55 -0.04 1.64 0.86 3geyB1 LEU 535 HD13 -0.11 -0.00 -0.21 -0.04 0.93 0.57 3geyB1 LEU 535 HD23 0.03 0.05 -0.33 -0.04 0.89 0.60 3geyB1 PHE 536 H 0.23 0.61 0.27 -0.55 8.34 8.90 3geyB1 PHE 536 HA 0.21 0.34 1.09 -0.75 4.62 5.50 3geyB1 PHE 536 HB2 0.11 -0.02 -0.07 -0.04 3.15 3.13 3geyB1 PHE 536 HB3 0.15 -0.04 -0.00 -0.04 3.06 3.12 3geyB1 PHE 536 HD2 0.11 0.11 -0.33 -0.04 7.28 7.13 3geyB1 PHE 536 HE2 0.07 0.07 -0.08 -0.04 7.38 7.40 3geyB1 PHE 536 HZ 0.05 0.00 -0.25 -0.04 7.32 7.08 3geyB1 HIS 537 H 0.47 0.48 0.21 -0.55 8.41 9.03 3geyB1 HIS 537 HA 0.09 0.11 0.70 -0.75 4.63 4.78 3geyB1 HIS 537 HB2 0.03 0.08 -0.15 -0.04 3.26 3.18 3geyB1 HIS 537 HB3 0.30 -0.12 0.05 -0.04 3.20 3.38 3geyB1 HIS 537 HD2 0.45 -0.12 -0.30 -0.04 6.97 6.96 3geyB1 HIS 537 HE1 -0.18 -0.09 0.05 -0.04 7.75 7.49 3geyB1 GLY 538 H -0.11 0.12 0.15 -0.55 8.43 8.05 3geyB1 GLY 538 HA2 0.21 0.20 0.99 -0.51 4.01 4.90 3geyB1 GLY 538 HA3 0.13 0.16 0.40 -0.51 4.01 4.18 3geyB1 THR 539 H 0.24 0.48 0.28 -0.55 8.28 8.74 3geyB1 THR 539 HA 0.12 0.25 0.71 -0.75 4.39 4.71 3geyB1 THR 539 HB 0.20 -0.11 0.09 -0.04 4.32 4.46 3geyB1 THR 539 HG23 0.36 -0.00 -0.18 -0.04 1.22 1.35 3geyB1 ASP 540 H 0.10 0.09 0.21 -0.55 8.40 8.26 3geyB1 ASP 540 HA 0.09 0.32 0.64 -0.75 4.63 4.93 3geyB1 ASP 540 HB2 0.04 -0.13 0.20 -0.04 2.71 2.78 3geyB1 ASP 540 HB3 0.05 0.16 0.19 -0.04 2.70 3.06 3geyB1 ALA 541 H 0.05 0.22 0.18 -0.55 8.40 8.30 3geyB1 ALA 541 HA -0.32 0.16 0.47 -0.75 4.34 3.89 3geyB1 ALA 541 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3geyB1 ASP 542 H 0.01 0.09 -0.10 -0.55 8.40 7.85 3geyB1 ASP 542 HA -0.00 0.12 0.40 -0.75 4.63 4.39 3geyB1 ASP 542 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 3geyB1 ASP 542 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 3geyB1 SER 543 H 0.03 0.17 -0.44 -0.55 8.46 7.68 3geyB1 SER 543 HA 0.05 0.12 0.54 -0.75 4.49 4.45 3geyB1 SER 543 HB2 0.12 0.11 -0.04 -0.04 3.95 4.10 3geyB1 SER 543 HB3 0.08 0.02 0.08 -0.04 3.93 4.07 3geyB1 VAL 544 H 0.02 0.27 -0.49 -0.55 8.24 7.49 3geyB1 VAL 544 HA 0.22 0.03 0.28 -0.75 4.13 3.91 3geyB1 VAL 544 HB -0.11 0.26 0.12 -0.04 2.12 2.35 3geyB1 VAL 544 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3geyB1 VAL 544 HG23 -0.16 0.04 -0.05 -0.04 0.95 0.74 3geyB1 PRO 545 HA 0.02 0.05 0.39 -0.51 4.44 4.38 3geyB1 PRO 545 HB2 0.05 0.04 -0.02 -0.04 2.28 2.31 3geyB1 PRO 545 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 3geyB1 PRO 545 HG2 0.02 0.07 0.05 -0.04 2.03 2.12 3geyB1 PRO 545 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3geyB1 PRO 545 HD2 0.03 0.25 -0.28 -0.04 3.68 3.65 3geyB1 PRO 545 HD3 -0.01 0.22 0.10 -0.04 3.65 3.92 3geyB1 TYR 546 H 0.15 0.20 -0.33 -0.55 8.29 7.75 3geyB1 TYR 546 HA 0.04 0.04 0.40 -0.75 4.56 4.29 3geyB1 TYR 546 HB2 -0.00 -0.01 0.06 -0.04 3.06 3.07 3geyB1 TYR 546 HB3 -0.02 0.11 0.09 -0.04 2.98 3.12 3geyB1 TYR 546 HD2 -0.05 0.05 -0.16 -0.04 7.15 6.95 3geyB1 TYR 546 HE2 -0.17 0.03 -0.14 -0.04 6.85 6.53 3geyB1 VAL 547 H 0.07 0.55 -0.09 -0.55 8.24 8.22 3geyB1 VAL 547 HA -0.30 0.27 0.46 -0.75 4.13 3.80 3geyB1 VAL 547 HB -0.17 0.04 0.08 -0.04 2.12 2.03 3geyB1 VAL 547 HG13 -1.37 -0.03 -0.24 -0.04 0.97 -0.71 3geyB1 VAL 547 HG23 -0.19 0.06 -0.03 -0.04 0.95 0.74 3geyB1 ASN 548 H -0.03 0.62 -0.11 -0.55 8.53 8.46 3geyB1 ASN 548 HA -0.01 0.00 0.35 -0.75 4.76 4.35 3geyB1 ASN 548 HB2 -0.05 0.16 0.04 -0.04 2.88 2.99 3geyB1 ASN 548 HB3 0.26 -0.09 -0.05 -0.04 2.79 2.87 3geyB1 ASN 548 HD21 0.09 -0.07 -0.15 -0.04 7.03 6.86 3geyB1 ASN 548 HD22 0.14 -0.03 -0.10 -0.04 7.74 7.71 3geyB1 GLN 549 H -0.36 0.27 -0.68 -0.55 8.47 7.16 3geyB1 GLN 549 HA -0.72 0.07 0.63 -0.75 4.36 3.58 3geyB1 GLN 549 HB2 -0.60 -0.00 -0.00 -0.04 2.15 1.51 3geyB1 GLN 549 HB3 -0.58 0.09 0.11 -0.04 2.02 1.60 3geyB1 GLN 549 HG2 -0.57 -0.04 -0.04 -0.04 2.40 1.71 3geyB1 GLN 549 HG3 -1.16 -0.00 -0.15 -0.04 2.39 1.04 3geyB1 GLN 549 HE21 -0.38 -0.06 0.01 -0.04 6.97 6.50 3geyB1 GLN 549 HE22 -0.40 -0.01 0.03 -0.04 7.69 7.28 3geyB1 HIS 550 H -0.48 0.58 0.25 -0.55 8.41 8.21 3geyB1 HIS 550 HA -0.22 0.12 0.84 -0.75 4.63 4.61 3geyB1 HIS 550 HB2 -1.46 0.10 -0.03 -0.04 3.26 1.84 3geyB1 HIS 550 HB3 -0.37 -0.06 0.03 -0.04 3.20 2.76 3geyB1 HIS 550 HD2 -0.72 0.02 0.02 -0.04 6.97 6.24 3geyB1 HIS 550 HE1 -0.06 -0.03 -0.05 -0.04 7.75 7.57 3geyB1 GLY 551 H -0.35 0.29 0.14 -0.55 8.43 7.96 3geyB1 GLY 551 HA2 -0.56 0.10 0.36 -0.51 4.01 3.39 3geyB1 GLY 551 HA3 -0.15 0.10 0.55 -0.51 4.01 4.00 3geyB1 PHE 552 H 0.14 0.25 0.20 -0.55 8.34 8.38 3geyB1 PHE 552 HA 0.03 0.11 0.74 -0.75 4.62 4.74 3geyB1 PHE 552 HB2 0.11 0.04 0.05 -0.04 3.15 3.30 3geyB1 PHE 552 HB3 -0.08 -0.01 -0.08 -0.04 3.06 2.86 3geyB1 PHE 552 HD2 -0.24 0.06 -0.09 -0.04 7.28 6.97 3geyB1 PHE 552 HE2 -0.25 -0.01 -0.22 -0.04 7.38 6.86 3geyB1 PHE 552 HZ -0.24 -0.05 -0.16 -0.04 7.32 6.82 3geyB1 ASN 553 H 0.15 0.21 0.09 -0.55 8.53 8.44 3geyB1 ASN 553 HA 0.13 0.17 0.84 -0.75 4.76 5.15 3geyB1 ASN 553 HB2 0.22 0.13 -0.15 -0.04 2.88 3.04 3geyB1 ASN 553 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 3geyB1 ASN 553 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 3geyB1 ASN 553 HD22 0.14 0.06 -0.08 -0.04 7.74 7.81 3geyB1 ARG 554 H 0.07 0.24 0.05 -0.55 8.46 8.26 3geyB1 ARG 554 HA 0.03 0.12 0.20 -0.75 4.34 3.94 3geyB1 ARG 554 HB2 0.02 0.20 -0.05 -0.04 1.90 2.02 3geyB1 ARG 554 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 3geyB1 ARG 554 HG2 0.04 -0.18 0.06 -0.04 1.67 1.55 3geyB1 ARG 554 HG3 0.03 0.02 -0.16 -0.04 1.67 1.53 3geyB1 ARG 554 HD2 0.04 0.22 0.14 -0.04 3.22 3.58 3geyB1 ARG 554 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3geyB1 SER 555 H 0.03 0.00 -0.29 -0.55 8.46 7.66 3geyB1 SER 555 HA 0.02 0.15 0.37 -0.75 4.49 4.27 3geyB1 SER 555 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.83 3geyB1 SER 555 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 3geyB1 CYS 556 H -0.00 0.18 -0.56 -0.55 8.50 7.57 3geyB1 CYS 556 HA -0.04 0.15 0.56 -0.75 4.58 4.49 3geyB1 CYS 556 HB2 -0.06 0.13 0.07 -0.04 2.97 3.07 3geyB1 CYS 556 HB3 -0.08 -0.02 0.05 -0.04 2.97 2.88 3geyB1 SER 563 HA 0.09 -0.05 0.21 -0.75 4.49 3.99 3geyB1 SER 563 HB2 -0.02 0.06 0.07 -0.04 3.95 4.01 3geyB1 SER 563 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 3geyB1 TYR 564 H 0.48 0.19 -0.03 -0.55 8.29 8.38 3geyB1 TYR 564 HA 0.09 0.13 0.53 -0.75 4.56 4.56 3geyB1 TYR 564 HB2 0.02 0.01 -0.13 -0.04 3.06 2.91 3geyB1 TYR 564 HB3 0.04 -0.08 0.01 -0.04 2.98 2.90 3geyB1 TYR 564 HD2 0.10 0.06 -0.21 -0.04 7.15 7.06 3geyB1 TYR 564 HE2 0.04 0.02 -0.01 -0.04 6.85 6.85 3geyB1 GLY 565 H 0.24 0.07 -0.25 -0.55 8.43 7.94 3geyB1 GLY 565 HA2 0.22 -0.08 0.26 -0.51 4.01 3.90 3geyB1 GLY 565 HA3 0.42 0.23 0.67 -0.51 4.01 4.81 3geyB1 LYS 566 H 0.34 0.99 0.13 -0.55 8.42 9.32 3geyB1 LYS 566 HA 0.17 0.13 0.79 -0.75 4.32 4.66 3geyB1 LYS 566 HB2 0.14 0.05 0.26 -0.04 1.87 2.29 3geyB1 LYS 566 HB3 0.10 0.02 0.11 -0.04 1.79 1.97 3geyB1 LYS 566 HG2 0.10 -0.06 -0.14 -0.04 1.46 1.31 3geyB1 LYS 566 HG3 0.12 0.04 -0.11 -0.04 1.46 1.47 3geyB1 LYS 566 HD2 0.06 0.03 -0.05 -0.04 1.69 1.70 3geyB1 LYS 566 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 3geyB1 LYS 566 HE2 0.05 -0.12 -0.05 -0.04 2.99 2.83 3geyB1 LYS 566 HE3 0.05 0.07 -0.09 -0.04 2.99 2.98 3geyB1 GLY 567 H -0.05 0.23 -0.28 -0.55 8.43 7.79 3geyB1 GLY 567 HA2 -0.13 0.10 0.62 -0.51 4.01 4.09 3geyB1 GLY 567 HA3 -0.71 0.10 0.16 -0.51 4.01 3.05 3geyB1 THR 568 H -0.16 0.49 0.22 -0.55 8.28 8.28 3geyB1 THR 568 HA -0.02 0.17 0.80 -0.75 4.39 4.59 3geyB1 THR 568 HB -0.46 0.04 -0.09 -0.04 4.32 3.76 3geyB1 THR 568 HG23 0.07 -0.03 -0.35 -0.04 1.22 0.87 3geyB1 TYR 569 H -0.08 0.16 0.14 -0.55 8.29 7.95 3geyB1 TYR 569 HA -0.19 0.31 0.90 -0.75 4.56 4.82 3geyB1 TYR 569 HB2 -0.19 -0.01 0.09 -0.04 3.06 2.90 3geyB1 TYR 569 HB3 -0.21 -0.03 -0.10 -0.04 2.98 2.60 3geyB1 TYR 569 HD2 -0.09 0.00 -0.18 -0.04 7.15 6.84 3geyB1 TYR 569 HE2 0.07 0.06 -0.03 -0.04 6.85 6.91 3geyB1 PHE 570 H 0.03 0.64 0.34 -0.55 8.34 8.80 3geyB1 PHE 570 HA 0.06 0.31 1.03 -0.75 4.62 5.26 3geyB1 PHE 570 HB2 -0.02 -0.05 0.00 -0.04 3.15 3.04 3geyB1 PHE 570 HB3 -0.03 -0.02 -0.08 -0.04 3.06 2.89 3geyB1 PHE 570 HD2 -0.15 0.06 -0.30 -0.04 7.28 6.85 3geyB1 PHE 570 HE2 -0.91 -0.03 -0.24 -0.04 7.38 6.15 3geyB1 PHE 570 HZ -0.87 -0.03 -0.19 -0.04 7.32 6.18 3geyB1 ALA 571 H 0.18 0.52 0.29 -0.55 8.40 8.84 3geyB1 ALA 571 HA -0.06 0.20 0.97 -0.75 4.34 4.70 3geyB1 ALA 571 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 3geyB1 VAL 572 H 0.01 0.77 0.34 -0.55 8.24 8.81 3geyB1 VAL 572 HA 0.16 0.12 0.55 -0.75 4.13 4.21 3geyB1 VAL 572 HB 0.04 -0.04 0.24 -0.04 2.12 2.32 3geyB1 VAL 572 HG13 0.09 0.00 -0.09 -0.04 0.97 0.94 3geyB1 VAL 572 HG23 0.12 0.06 -0.19 -0.04 0.95 0.89 3geyB1 ASP 573 H 0.10 0.09 0.11 -0.55 8.40 8.16 3geyB1 ASP 573 HA 0.10 0.26 0.82 -0.75 4.63 5.05 3geyB1 ASP 573 HB2 0.09 -0.05 0.12 -0.04 2.71 2.83 3geyB1 ASP 573 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.66 3geyB1 ALA 574 H -0.40 0.30 0.16 -0.55 8.40 7.92 3geyB1 ALA 574 HA -0.72 0.08 0.34 -0.75 4.34 3.29 3geyB1 ALA 574 HB3 -1.13 0.07 0.06 -0.04 1.41 0.36 3geyB1 SER 575 H -0.20 0.08 -0.22 -0.55 8.46 7.58 3geyB1 SER 575 HA -0.13 0.11 0.32 -0.75 4.49 4.04 3geyB1 SER 575 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 3geyB1 SER 575 HB3 -0.10 0.32 0.06 -0.04 3.93 4.17 3geyB1 TYR 576 H 0.11 0.23 -0.53 -0.55 8.29 7.55 3geyB1 TYR 576 HA 0.07 0.10 0.42 -0.75 4.56 4.39 3geyB1 TYR 576 HB2 0.03 -0.06 0.09 -0.04 3.06 3.08 3geyB1 TYR 576 HB3 0.04 0.08 0.06 -0.04 2.98 3.12 3geyB1 TYR 576 HD2 0.03 -0.00 -0.13 -0.04 7.15 7.01 3geyB1 TYR 576 HE2 0.10 0.02 -0.04 -0.04 6.85 6.88 3geyB1 SER 577 H 0.12 0.25 -0.21 -0.55 8.46 8.07 3geyB1 SER 577 HA 0.20 0.11 0.57 -0.75 4.49 4.62 3geyB1 SER 577 HB2 0.12 0.12 -0.04 -0.04 3.95 4.11 3geyB1 SER 577 HB3 0.14 -0.15 0.07 -0.04 3.93 3.94 3geyB1 ALA 578 H 0.05 0.21 -0.59 -0.55 8.40 7.52 3geyB1 ALA 578 HA 0.19 0.09 0.41 -0.75 4.34 4.28 3geyB1 ALA 578 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 3geyB1 LYS 579 H 0.11 0.19 -0.51 -0.55 8.42 7.66 3geyB1 LYS 579 HA 0.01 0.04 0.43 -0.75 4.32 4.04 3geyB1 LYS 579 HB2 -0.08 0.04 0.05 -0.04 1.87 1.84 3geyB1 LYS 579 HB3 -0.20 -0.13 0.01 -0.04 1.79 1.42 3geyB1 LYS 579 HG2 -0.12 -0.04 0.05 -0.04 1.46 1.31 3geyB1 LYS 579 HG3 -0.06 0.12 0.08 -0.04 1.46 1.55 3geyB1 LYS 579 HD2 -0.29 0.26 0.16 -0.04 1.69 1.78 3geyB1 LYS 579 HD3 -0.29 -0.08 0.03 -0.04 1.68 1.30 3geyB1 LYS 579 HE2 -0.22 -0.03 0.01 -0.04 2.99 2.71 3geyB1 LYS 579 HE3 -0.36 -0.01 0.02 -0.04 2.99 2.60 3geyB1 ASP 580 H -0.02 0.13 0.14 -0.55 8.40 8.09 3geyB1 ASP 580 HA -0.02 0.26 0.12 -0.75 4.63 4.24 3geyB1 ASP 580 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.65 3geyB1 ASP 580 HB3 -0.04 0.02 -0.04 -0.04 2.70 2.60 3geyB1 THR 581 H -0.20 0.00 -0.38 -0.55 8.28 7.16 3geyB1 THR 581 HA -0.14 0.06 0.34 -0.75 4.39 3.90 3geyB1 THR 581 HB -0.41 0.04 -0.02 -0.04 4.32 3.89 3geyB1 THR 581 HG23 -0.18 -0.01 -0.00 -0.04 1.22 0.98 3geyB1 TYR 582 H -0.14 0.37 -0.52 -0.55 8.29 7.44 3geyB1 TYR 582 HA -0.03 0.14 0.78 -0.75 4.56 4.70 3geyB1 TYR 582 HB2 0.01 0.07 0.14 -0.04 3.06 3.23 3geyB1 TYR 582 HB3 -0.04 0.06 0.08 -0.04 2.98 3.04 3geyB1 TYR 582 HD2 -0.01 0.13 0.03 -0.04 7.15 7.26 3geyB1 TYR 582 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 3geyB1 SER 583 H 0.17 0.38 -0.05 -0.55 8.46 8.42 3geyB1 SER 583 HA 0.11 0.18 0.51 -0.75 4.49 4.54 3geyB1 SER 583 HB2 -0.00 -0.27 0.12 -0.04 3.95 3.75 3geyB1 SER 583 HB3 0.19 0.08 0.14 -0.04 3.93 4.30 3geyB1 LYS 584 H 0.06 0.38 -0.41 -0.55 8.42 7.90 3geyB1 LYS 584 HA -0.01 0.17 0.39 -0.75 4.32 4.12 3geyB1 LYS 584 HB2 0.01 0.15 0.01 -0.04 1.87 2.00 3geyB1 LYS 584 HB3 0.03 -0.25 0.12 -0.04 1.79 1.65 3geyB1 LYS 584 HG2 0.01 0.06 -0.24 -0.04 1.46 1.25 3geyB1 LYS 584 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 3geyB1 LYS 584 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 3geyB1 LYS 584 HD3 0.01 -0.14 0.02 -0.04 1.68 1.53 3geyB1 LYS 584 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3geyB1 LYS 584 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 3geyB1 PRO 585 HA -0.08 0.32 0.32 -0.51 4.44 4.49 3geyB1 PRO 585 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.21 3geyB1 PRO 585 HB3 -0.06 0.09 -0.04 -0.04 2.02 1.97 3geyB1 PRO 585 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.01 3geyB1 PRO 585 HG3 -0.05 0.09 0.08 -0.04 2.03 2.12 3geyB1 PRO 585 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 3geyB1 PRO 585 HD3 -0.03 0.19 0.27 -0.04 3.65 4.04 3geyB1 ASP 586 H -0.01 0.45 0.25 -0.55 8.40 8.54 3geyB1 ASP 586 HA 0.02 0.16 0.65 -0.75 4.63 4.70 3geyB1 ASP 586 HB2 0.03 -0.10 0.23 -0.04 2.71 2.83 3geyB1 ASP 586 HB3 0.08 0.05 0.19 -0.04 2.70 2.97 3geyB1 SER 587 H 0.01 0.15 0.17 -0.55 8.46 8.24 3geyB1 SER 587 HA -0.00 0.14 0.32 -0.75 4.49 4.20 3geyB1 SER 587 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 3geyB1 SER 587 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 3geyB1 ASN 588 H 0.00 -0.06 -0.48 -0.55 8.53 7.44 3geyB1 ASN 588 HA -0.01 0.22 0.68 -0.75 4.76 4.90 3geyB1 ASN 588 HB2 -0.00 -0.08 0.02 -0.04 2.88 2.77 3geyB1 ASN 588 HB3 -0.01 0.05 0.10 -0.04 2.79 2.90 3geyB1 ASN 588 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3geyB1 ASN 588 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 3geyB1 GLY 589 H -0.02 0.58 -0.25 -0.55 8.43 8.19 3geyB1 GLY 589 HA2 -0.03 0.09 0.26 -0.51 4.01 3.81 3geyB1 GLY 589 HA3 -0.03 0.13 0.62 -0.51 4.01 4.22 3geyB1 ARG 590 H -0.06 -0.09 -0.26 -0.55 8.46 7.49 3geyB1 ARG 590 HA -0.22 0.18 0.47 -0.75 4.34 4.02 3geyB1 ARG 590 HB2 -0.07 -0.16 0.07 -0.04 1.90 1.70 3geyB1 ARG 590 HB3 -0.36 0.07 -0.08 -0.04 1.80 1.39 3geyB1 ARG 590 HG2 -0.08 -0.01 -0.06 -0.04 1.67 1.47 3geyB1 ARG 590 HG3 -0.13 0.06 -0.10 -0.04 1.67 1.46 3geyB1 ARG 590 HD2 -0.05 0.07 -0.21 -0.04 3.22 2.99 3geyB1 ARG 590 HD3 -0.02 -0.09 -0.07 -0.04 3.22 3.00 3geyB1 LYS 591 H -0.61 0.79 0.47 -0.55 8.42 8.52 3geyB1 LYS 591 HA -0.34 0.21 0.78 -0.75 4.32 4.22 3geyB1 LYS 591 HB2 -1.72 -0.06 0.07 -0.04 1.87 0.12 3geyB1 LYS 591 HB3 -0.65 0.06 0.03 -0.04 1.79 1.19 3geyB1 LYS 591 HG2 -0.22 0.22 -0.04 -0.04 1.46 1.38 3geyB1 LYS 591 HG3 -0.31 -0.00 -0.14 -0.04 1.46 0.96 3geyB1 LYS 591 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.54 3geyB1 LYS 591 HD3 -0.33 -0.12 -0.02 -0.04 1.68 1.17 3geyB1 LYS 591 HE2 -0.14 -0.03 0.03 -0.04 2.99 2.81 3geyB1 LYS 591 HE3 -0.29 -0.11 -0.02 -0.04 2.99 2.53 3geyB1 HIS 592 H -0.04 0.31 0.13 -0.55 8.41 8.26 3geyB1 HIS 592 HA 0.01 0.33 1.13 -0.75 4.63 5.34 3geyB1 HIS 592 HB2 0.04 0.25 0.04 -0.04 3.26 3.55 3geyB1 HIS 592 HB3 -0.04 -0.06 -0.07 -0.04 3.20 2.99 3geyB1 HIS 592 HD2 -0.06 -0.01 -0.15 -0.04 6.97 6.70 3geyB1 HIS 592 HE1 -0.04 -0.09 -0.09 -0.04 7.75 7.49 3geyB1 MET 593 H 0.19 0.52 0.28 -0.55 8.47 8.92 3geyB1 MET 593 HA 0.32 0.25 0.72 -0.75 4.52 5.05 3geyB1 MET 593 HB2 0.28 -0.06 -0.22 -0.04 2.15 2.11 3geyB1 MET 593 HB3 0.37 0.02 -0.28 -0.04 2.03 2.10 3geyB1 MET 593 HG2 0.15 -0.05 -0.09 -0.04 2.63 2.60 3geyB1 MET 593 HG3 0.35 0.09 -0.49 -0.04 2.56 2.47 3geyB1 MET 593 HE3 0.01 0.06 -0.31 -0.04 2.10 1.82 3geyB1 TYR 594 H 0.62 0.73 0.32 -0.55 8.29 9.40 3geyB1 TYR 594 HA 0.23 0.20 0.90 -0.75 4.56 5.14 3geyB1 TYR 594 HB2 0.47 -0.01 0.06 -0.04 3.06 3.55 3geyB1 TYR 594 HB3 0.30 -0.00 -0.03 -0.04 2.98 3.21 3geyB1 TYR 594 HD2 0.26 0.10 -0.10 -0.04 7.15 7.36 3geyB1 TYR 594 HE2 0.08 0.01 -0.17 -0.04 6.85 6.73 3geyB1 VAL 595 H 0.30 0.56 0.35 -0.55 8.24 8.90 3geyB1 VAL 595 HA 0.04 0.30 0.91 -0.75 4.13 4.63 3geyB1 VAL 595 HB 0.29 -0.15 0.20 -0.04 2.12 2.43 3geyB1 VAL 595 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3geyB1 VAL 595 HG23 0.19 0.01 -0.08 -0.04 0.95 1.02 3geyB1 VAL 596 H -0.03 0.89 0.23 -0.55 8.24 8.77 3geyB1 VAL 596 HA 0.09 0.15 1.06 -0.75 4.13 4.68 3geyB1 VAL 596 HB -0.15 -0.00 -0.20 -0.04 2.12 1.72 3geyB1 VAL 596 HG13 -0.32 0.01 -0.52 -0.04 0.97 0.10 3geyB1 VAL 596 HG23 0.24 -0.00 -0.40 -0.04 0.95 0.75 3geyB1 ARG 597 H 0.04 0.48 0.31 -0.55 8.46 8.74 3geyB1 ARG 597 HA -0.01 0.17 0.80 -0.75 4.34 4.54 3geyB1 ARG 597 HB2 -0.15 -0.03 0.23 -0.04 1.90 1.91 3geyB1 ARG 597 HB3 0.13 0.01 -0.01 -0.04 1.80 1.88 3geyB1 ARG 597 HG2 0.14 0.00 -0.03 -0.04 1.67 1.74 3geyB1 ARG 597 HG3 0.19 -0.02 0.03 -0.04 1.67 1.83 3geyB1 ARG 597 HD2 0.25 0.01 0.01 -0.04 3.22 3.46 3geyB1 ARG 597 HD3 0.24 0.00 -0.03 -0.04 3.22 3.39 3geyB1 VAL 598 H -0.12 0.68 0.33 -0.55 8.24 8.58 3geyB1 VAL 598 HA -0.16 0.31 1.09 -0.75 4.13 4.63 3geyB1 VAL 598 HB -0.32 -0.04 0.04 -0.04 2.12 1.76 3geyB1 VAL 598 HG13 -0.35 0.01 -0.28 -0.04 0.97 0.32 3geyB1 VAL 598 HG23 -0.88 0.02 -0.29 -0.04 0.95 -0.24 3geyB1 LEU 599 H 0.04 0.74 0.21 -0.55 8.37 8.82 3geyB1 LEU 599 HA -0.05 0.20 0.73 -0.75 4.35 4.48 3geyB1 LEU 599 HB2 -0.04 0.01 0.25 -0.04 1.64 1.82 3geyB1 LEU 599 HB3 -0.09 -0.01 0.08 -0.04 1.64 1.58 3geyB1 LEU 599 HG -0.15 -0.03 -0.10 -0.04 1.64 1.32 3geyB1 LEU 599 HD13 -0.51 0.03 -0.06 -0.04 0.93 0.35 3geyB1 LEU 599 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.46 3geyB1 THR 600 H -0.14 0.35 0.13 -0.55 8.28 8.07 3geyB1 THR 600 HA -0.05 0.06 0.29 -0.75 4.39 3.93 3geyB1 THR 600 HB -0.45 -0.04 -0.16 -0.04 4.32 3.64 3geyB1 THR 600 HG23 -0.74 0.01 -0.16 -0.04 1.22 0.29 3geyB1 GLY 601 H 0.01 0.36 -0.03 -0.55 8.43 8.22 3geyB1 GLY 601 HA2 0.06 -0.04 0.29 -0.51 4.01 3.81 3geyB1 GLY 601 HA3 0.06 0.00 0.28 -0.51 4.01 3.84 3geyB1 VAL 602 H 0.13 0.09 0.21 -0.55 8.24 8.12 3geyB1 VAL 602 HA 0.00 0.12 0.84 -0.75 4.13 4.34 3geyB1 VAL 602 HB 0.16 -0.03 0.22 -0.04 2.12 2.43 3geyB1 VAL 602 HG13 0.27 0.00 -0.08 -0.04 0.97 1.11 3geyB1 VAL 602 HG23 0.13 0.00 0.02 -0.04 0.95 1.06 3geyB1 PHE 603 H -0.57 0.16 0.17 -0.55 8.34 7.55 3geyB1 PHE 603 HA 0.04 0.32 1.08 -0.75 4.62 5.31 3geyB1 PHE 603 HB2 0.10 -0.07 -0.23 -0.04 3.15 2.91 3geyB1 PHE 603 HB3 0.15 0.11 -0.34 -0.04 3.06 2.94 3geyB1 PHE 603 HD2 0.04 0.07 -0.36 -0.04 7.28 6.99 3geyB1 PHE 603 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 3geyB1 PHE 603 HZ 0.12 0.02 -0.02 -0.04 7.32 7.40 3geyB1 THR 604 H -0.04 0.45 0.36 -0.55 8.28 8.50 3geyB1 THR 604 HA -0.25 0.09 0.77 -0.75 4.39 4.25 3geyB1 THR 604 HB -1.86 0.03 -0.11 -0.04 4.32 2.34 3geyB1 THR 604 HG23 -0.26 0.09 -0.08 -0.04 1.22 0.93 3geyB1 LYS 605 H -0.08 0.09 0.16 -0.55 8.42 8.04 3geyB1 LYS 605 HA -0.07 0.04 0.49 -0.75 4.32 4.04 3geyB1 LYS 605 HB2 -0.02 -0.18 0.11 -0.04 1.87 1.74 3geyB1 LYS 605 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 3geyB1 LYS 605 HG2 0.08 0.33 0.01 -0.04 1.46 1.84 3geyB1 LYS 605 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 3geyB1 LYS 605 HD2 0.01 -0.16 0.06 -0.04 1.69 1.57 3geyB1 LYS 605 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 3geyB1 LYS 605 HE2 0.19 0.08 0.09 -0.04 2.99 3.30 3geyB1 LYS 605 HE3 0.09 0.28 0.16 -0.04 2.99 3.48 3geyB1 GLY 606 H -0.02 0.50 0.36 -0.55 8.43 8.71 3geyB1 GLY 606 HA2 0.11 0.15 0.71 -0.51 4.01 4.47 3geyB1 GLY 606 HA3 0.19 0.06 0.40 -0.51 4.01 4.15 3geyB1 ARG 607 H 0.17 0.42 0.10 -0.55 8.46 8.59 3geyB1 ARG 607 HA 0.07 0.08 0.53 -0.75 4.34 4.28 3geyB1 ARG 607 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 3geyB1 ARG 607 HB3 0.07 0.12 -0.14 -0.04 1.80 1.81 3geyB1 ARG 607 HG2 0.06 -0.04 -0.10 -0.04 1.67 1.55 3geyB1 ARG 607 HG3 0.04 0.11 -0.22 -0.04 1.67 1.56 3geyB1 ARG 607 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3geyB1 ARG 607 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 3geyB1 ALA 608 H -0.02 0.17 0.13 -0.55 8.40 8.13 3geyB1 ALA 608 HA 0.05 -0.11 0.14 -0.75 4.34 3.67 3geyB1 ALA 608 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3geyB1 GLY 609 H 0.06 0.10 0.06 -0.55 8.43 8.10 3geyB1 GLY 609 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 3geyB1 GLY 609 HA3 0.03 0.15 0.48 -0.51 4.01 4.15 3geyB1 LEU 610 H 0.08 0.27 -0.36 -0.55 8.37 7.81 3geyB1 LEU 610 HA -0.04 0.06 0.51 -0.75 4.35 4.12 3geyB1 LEU 610 HB2 0.16 -0.13 0.12 -0.04 1.64 1.75 3geyB1 LEU 610 HB3 -0.28 0.13 -0.09 -0.04 1.64 1.35 3geyB1 LEU 610 HG 0.05 0.21 -0.00 -0.04 1.64 1.85 3geyB1 LEU 610 HD13 0.07 0.04 0.06 -0.04 0.93 1.06 3geyB1 LEU 610 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.80 3geyB1 VAL 611 H -0.08 0.10 0.26 -0.55 8.24 7.96 3geyB1 VAL 611 HA 0.10 0.19 0.91 -0.75 4.13 4.58 3geyB1 VAL 611 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 3geyB1 VAL 611 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 3geyB1 VAL 611 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 3geyB1 THR 612 H -0.25 0.06 0.17 -0.55 8.28 7.70 3geyB1 THR 612 HA -0.50 0.16 0.53 -0.75 4.39 3.82 3geyB1 THR 612 HB 0.03 0.07 0.12 -0.04 4.32 4.50 3geyB1 THR 612 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 3geyB1 PRO 613 HA -0.30 0.05 0.39 -0.51 4.44 4.08 3geyB1 PRO 613 HB2 0.15 0.12 -0.07 -0.04 2.28 2.44 3geyB1 PRO 613 HB3 0.19 -0.03 -0.19 -0.04 2.02 1.96 3geyB1 PRO 613 HG2 0.34 0.18 -0.02 -0.04 2.03 2.48 3geyB1 PRO 613 HG3 0.36 -0.06 -0.12 -0.04 2.03 2.17 3geyB1 PRO 613 HD2 0.21 0.10 0.13 -0.04 3.68 4.08 3geyB1 PRO 613 HD3 -0.17 0.03 0.09 -0.04 3.65 3.56 3geyB1 PRO 614 HA 0.03 0.11 0.50 -0.51 4.44 4.57 3geyB1 PRO 614 HB2 0.29 0.05 -0.09 -0.04 2.28 2.49 3geyB1 PRO 614 HB3 0.09 0.01 0.07 -0.04 2.02 2.15 3geyB1 PRO 614 HG2 0.07 0.07 0.03 -0.04 2.03 2.16 3geyB1 PRO 614 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 3geyB1 PRO 614 HD2 0.17 0.08 0.11 -0.04 3.68 4.00 3geyB1 PRO 614 HD3 -0.02 0.09 0.15 -0.04 3.65 3.83 3geyB1 PRO 615 HA -0.08 0.17 0.40 -0.51 4.44 4.43 3geyB1 PRO 615 HB2 -0.04 -0.11 -0.50 -0.04 2.28 1.58 3geyB1 PRO 615 HB3 -0.05 0.03 -0.19 -0.04 2.02 1.77 3geyB1 PRO 615 HG2 -0.03 -0.02 0.00 -0.04 2.03 1.95 3geyB1 PRO 615 HG3 -0.02 0.20 0.03 -0.04 2.03 2.21 3geyB1 PRO 615 HD2 0.03 0.05 0.12 -0.04 3.68 3.83 3geyB1 PRO 615 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 3geyB1 LYS 616 H -0.31 0.85 0.28 -0.55 8.42 8.69 3geyB1 LYS 616 HA -0.91 0.05 0.43 -0.75 4.32 3.13 3geyB1 LYS 616 HB2 -0.27 -0.02 0.02 -0.04 1.87 1.56 3geyB1 LYS 616 HB3 -0.36 -0.06 -0.02 -0.04 1.79 1.32 3geyB1 LYS 616 HG2 -1.48 -0.04 -0.19 -0.04 1.46 -0.29 3geyB1 LYS 616 HG3 -0.48 0.10 -0.48 -0.04 1.46 0.55 3geyB1 LYS 616 HD2 -0.20 -0.03 -0.11 -0.04 1.69 1.30 3geyB1 LYS 616 HD3 -0.25 -0.06 -0.07 -0.04 1.68 1.27 3geyB1 LYS 616 HE2 -0.15 -0.09 -0.05 -0.04 2.99 2.66 3geyB1 LYS 616 HE3 -0.15 0.35 -0.12 -0.04 2.99 3.03 3geyB1 ASN 617 H -0.11 0.24 -0.19 -0.55 8.53 7.92 3geyB1 ASN 617 HA -0.00 0.26 0.78 -0.75 4.76 5.05 3geyB1 ASN 617 HB2 -0.03 0.06 -0.13 -0.04 2.88 2.73 3geyB1 ASN 617 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 3geyB1 ASN 617 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 3geyB1 ASN 617 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 3geyB1 PRO 618 HA -0.09 0.11 0.29 -0.51 4.44 4.24 3geyB1 PRO 618 HB2 -0.50 -0.00 -0.03 -0.04 2.28 1.71 3geyB1 PRO 618 HB3 -0.19 0.04 0.07 -0.04 2.02 1.90 3geyB1 PRO 618 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 3geyB1 PRO 618 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 3geyB1 PRO 618 HD2 0.07 0.05 0.15 -0.04 3.68 3.91 3geyB1 PRO 618 HD3 0.02 0.33 0.04 -0.04 3.65 4.00 3geyB1 HIS 619 H 0.06 0.06 -0.51 -0.55 8.41 7.48 3geyB1 HIS 619 HA -0.01 0.19 0.69 -0.75 4.63 4.75 3geyB1 HIS 619 HB2 -0.01 -0.00 -0.01 -0.04 3.26 3.20 3geyB1 HIS 619 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 3geyB1 HIS 619 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 3geyB1 HIS 619 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 3geyB1 ASN 620 H 0.00 0.58 -0.40 -0.55 8.53 8.17 3geyB1 ASN 620 HA 0.01 0.15 0.55 -0.75 4.76 4.71 3geyB1 ASN 620 HB2 -0.03 -0.06 0.30 -0.04 2.88 3.05 3geyB1 ASN 620 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 3geyB1 ASN 620 HD21 0.05 -0.03 -0.29 -0.04 7.03 6.73 3geyB1 ASN 620 HD22 0.05 0.59 -0.91 -0.04 7.74 7.43 3geyB1 PRO 621 HA -0.04 0.09 0.13 -0.51 4.44 4.11 3geyB1 PRO 621 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.18 3geyB1 PRO 621 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 3geyB1 PRO 621 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 3geyB1 PRO 621 HG3 -0.05 0.30 0.08 -0.04 2.03 2.33 3geyB1 PRO 621 HD2 -0.01 0.07 -0.04 -0.04 3.68 3.66 3geyB1 PRO 621 HD3 -0.00 0.08 -0.51 -0.04 3.65 3.18 3geyB1 THR 622 H -0.03 0.05 -0.72 -0.55 8.28 7.03 3geyB1 THR 622 HA -0.02 0.22 0.79 -0.75 4.39 4.63 3geyB1 THR 622 HB -0.02 0.00 0.07 -0.04 4.32 4.33 3geyB1 THR 622 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 3geyB1 ASP 623 H -0.05 0.43 0.14 -0.55 8.40 8.37 3geyB1 ASP 623 HA -0.07 0.11 0.77 -0.75 4.63 4.69 3geyB1 ASP 623 HB2 -0.06 -0.04 0.17 -0.04 2.71 2.75 3geyB1 ASP 623 HB3 -0.10 -0.11 0.25 -0.04 2.70 2.70 3geyB1 LEU 624 H -0.06 0.21 0.11 -0.55 8.37 8.09 3geyB1 LEU 624 HA -0.09 0.06 0.59 -0.75 4.35 4.15 3geyB1 LEU 624 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 3geyB1 LEU 624 HB3 0.08 0.14 -0.10 -0.04 1.64 1.71 3geyB1 LEU 624 HG -0.00 0.08 -0.13 -0.04 1.64 1.55 3geyB1 LEU 624 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 3geyB1 LEU 624 HD23 0.00 0.02 -0.37 -0.04 0.89 0.50 3geyB1 PHE 625 H 0.07 0.65 0.12 -0.55 8.34 8.63 3geyB1 PHE 625 HA 0.05 0.02 0.64 -0.75 4.62 4.58 3geyB1 PHE 625 HB2 0.07 0.02 0.06 -0.04 3.15 3.25 3geyB1 PHE 625 HB3 0.11 0.10 0.16 -0.04 3.06 3.39 3geyB1 PHE 625 HD2 0.03 0.06 -0.25 -0.04 7.28 7.07 3geyB1 PHE 625 HE2 -0.00 0.02 -0.12 -0.04 7.38 7.23 3geyB1 PHE 625 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 3geyB1 ASP 626 H 0.29 0.62 0.37 -0.55 8.40 9.14 3geyB1 ASP 626 HA 0.18 0.04 0.54 -0.75 4.63 4.63 3geyB1 ASP 626 HB2 0.16 0.24 0.05 -0.04 2.71 3.12 3geyB1 ASP 626 HB3 0.10 0.01 -0.05 -0.04 2.70 2.71 3geyB1 SER 627 H 0.30 0.31 0.18 -0.55 8.46 8.71 3geyB1 SER 627 HA 0.33 0.09 0.58 -0.75 4.49 4.74 3geyB1 SER 627 HB2 0.18 -0.00 0.13 -0.04 3.95 4.22 3geyB1 SER 627 HB3 0.15 0.09 -0.12 -0.04 3.93 4.01 3geyB1 VAL 628 H 0.22 0.44 0.33 -0.55 8.24 8.68 3geyB1 VAL 628 HA 0.12 0.18 0.97 -0.75 4.13 4.64 3geyB1 VAL 628 HB 0.08 0.03 0.00 -0.04 2.12 2.19 3geyB1 VAL 628 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.93 3geyB1 VAL 628 HG23 0.23 0.03 -0.07 -0.04 0.95 1.11 3geyB1 THR 629 H -0.07 0.53 0.28 -0.55 8.28 8.47 3geyB1 THR 629 HA -0.48 0.30 0.95 -0.75 4.39 4.41 3geyB1 THR 629 HB -0.82 0.08 -0.16 -0.04 4.32 3.39 3geyB1 THR 629 HG23 -0.10 0.00 -0.45 -0.04 1.22 0.63 3geyB1 ASN 630 H -0.58 0.20 0.25 -0.55 8.53 7.86 3geyB1 ASN 630 HA -1.33 0.17 0.70 -0.75 4.76 3.55 3geyB1 ASN 630 HB2 -0.48 0.07 0.09 -0.04 2.88 2.52 3geyB1 ASN 630 HB3 -0.73 0.02 0.08 -0.04 2.79 2.13 3geyB1 ASN 630 HD21 -0.16 0.13 0.04 -0.04 7.03 7.01 3geyB1 ASN 630 HD22 -0.16 0.05 -0.42 -0.04 7.74 7.17 3geyB1 ASN 631 H -0.32 0.08 -0.12 -0.55 8.53 7.63 3geyB1 ASN 631 HA -0.08 0.12 0.59 -0.75 4.76 4.63 3geyB1 ASN 631 HB2 -0.08 0.15 -0.25 -0.04 2.88 2.65 3geyB1 ASN 631 HB3 -0.10 0.16 -0.11 -0.04 2.79 2.70 3geyB1 ASN 631 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 3geyB1 ASN 631 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 3geyB1 THR 632 H -0.01 0.20 0.04 -0.55 8.28 7.95 3geyB1 THR 632 HA 0.18 0.11 0.25 -0.75 4.39 4.17 3geyB1 THR 632 HB 0.09 0.10 -0.04 -0.04 4.32 4.43 3geyB1 THR 632 HG23 0.13 0.02 -0.10 -0.04 1.22 1.22 3geyB1 ARG 633 H 0.02 0.01 -0.17 -0.55 8.46 7.77 3geyB1 ARG 633 HA 0.05 0.15 0.50 -0.75 4.34 4.28 3geyB1 ARG 633 HB2 0.02 -0.01 0.06 -0.04 1.90 1.92 3geyB1 ARG 633 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 3geyB1 ARG 633 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 3geyB1 ARG 633 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 3geyB1 ARG 633 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 3geyB1 ARG 633 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 3geyB1 SER 634 H -0.02 -0.01 -0.53 -0.55 8.46 7.37 3geyB1 SER 634 HA 0.00 0.22 0.62 -0.75 4.49 4.58 3geyB1 SER 634 HB2 0.00 0.03 -0.21 -0.04 3.95 3.73 3geyB1 SER 634 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 3geyB1 PRO 635 HA -0.32 -0.17 0.53 -0.51 4.44 3.97 3geyB1 PRO 635 HB2 -0.20 0.01 -0.01 -0.04 2.28 2.04 3geyB1 PRO 635 HB3 -0.88 -0.04 0.01 -0.04 2.02 1.07 3geyB1 PRO 635 HG2 0.08 0.04 0.00 -0.04 2.03 2.11 3geyB1 PRO 635 HG3 -0.05 0.05 0.04 -0.04 2.03 2.04 3geyB1 PRO 635 HD2 0.03 0.07 0.03 -0.04 3.68 3.77 3geyB1 PRO 635 HD3 0.03 0.18 -0.49 -0.04 3.65 3.33 3geyB1 LYS 636 H -0.30 -0.01 0.33 -0.55 8.42 7.88 3geyB1 LYS 636 HA -0.10 0.21 0.98 -0.75 4.32 4.66 3geyB1 LYS 636 HB2 -0.15 -0.00 0.13 -0.04 1.87 1.81 3geyB1 LYS 636 HB3 -0.12 -0.07 0.13 -0.04 1.79 1.69 3geyB1 LYS 636 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 3geyB1 LYS 636 HG3 -0.06 0.18 -0.17 -0.04 1.46 1.37 3geyB1 LYS 636 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3geyB1 LYS 636 HD3 0.06 -0.05 0.02 -0.04 1.68 1.66 3geyB1 LYS 636 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3geyB1 LYS 636 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 3geyB1 LEU 637 H -0.46 -0.00 0.27 -0.55 8.37 7.63 3geyB1 LEU 637 HA -0.16 0.30 0.81 -0.75 4.35 4.54 3geyB1 LEU 637 HB2 -0.16 0.10 -0.00 -0.04 1.64 1.54 3geyB1 LEU 637 HB3 -0.40 -0.00 -0.15 -0.04 1.64 1.05 3geyB1 LEU 637 HG -0.29 -0.17 0.00 -0.04 1.64 1.15 3geyB1 LEU 637 HD13 -0.19 0.01 -0.39 -0.04 0.93 0.33 3geyB1 LEU 637 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3geyB1 PHE 638 H 0.06 0.72 0.37 -0.55 8.34 8.94 3geyB1 PHE 638 HA -0.20 0.28 1.06 -0.75 4.62 5.00 3geyB1 PHE 638 HB2 -0.07 -0.03 -0.02 -0.04 3.15 2.98 3geyB1 PHE 638 HB3 -0.12 0.08 -0.05 -0.04 3.06 2.93 3geyB1 PHE 638 HD2 -0.23 0.06 -0.25 -0.04 7.28 6.81 3geyB1 PHE 638 HE2 -1.12 0.02 -0.22 -0.04 7.38 6.03 3geyB1 PHE 638 HZ -0.55 0.05 -0.12 -0.04 7.32 6.65 3geyB1 VAL 639 H -0.04 0.62 0.29 -0.55 8.24 8.57 3geyB1 VAL 639 HA -0.31 0.42 1.02 -0.75 4.13 4.51 3geyB1 VAL 639 HB -0.34 -0.02 -0.09 -0.04 2.12 1.62 3geyB1 VAL 639 HG13 -0.87 0.03 -0.43 -0.04 0.97 -0.34 3geyB1 VAL 639 HG23 -0.88 -0.02 -0.38 -0.04 0.95 -0.38 3geyB1 VAL 640 H -0.17 0.45 0.21 -0.55 8.24 8.17 3geyB1 VAL 640 HA 0.02 0.27 0.98 -0.75 4.13 4.64 3geyB1 VAL 640 HB 0.10 -0.03 0.08 -0.04 2.12 2.23 3geyB1 VAL 640 HG13 0.03 0.04 -0.23 -0.04 0.97 0.78 3geyB1 VAL 640 HG23 0.16 -0.00 -0.09 -0.04 0.95 0.98 3geyB1 PHE 641 H 0.22 0.26 0.15 -0.55 8.34 8.42 3geyB1 PHE 641 HA -0.14 0.14 0.78 -0.75 4.62 4.65 3geyB1 PHE 641 HB2 -0.49 0.02 0.02 -0.04 3.15 2.66 3geyB1 PHE 641 HB3 -0.42 0.24 0.12 -0.04 3.06 2.96 3geyB1 PHE 641 HD2 -0.04 0.18 -0.34 -0.04 7.28 7.04 3geyB1 PHE 641 HE2 0.01 -0.04 -0.35 -0.04 7.38 6.95 3geyB1 PHE 641 HZ -0.00 0.09 -0.22 -0.04 7.32 7.15 3geyB1 PHE 642 H 0.15 0.14 0.01 -0.55 8.34 8.08 3geyB1 PHE 642 HA 0.11 0.21 0.91 -0.75 4.62 5.10 3geyB1 PHE 642 HB2 0.09 0.03 0.02 -0.04 3.15 3.24 3geyB1 PHE 642 HB3 0.07 -0.09 0.09 -0.04 3.06 3.09 3geyB1 PHE 642 HD2 0.10 -0.03 0.04 -0.04 7.28 7.34 3geyB1 PHE 642 HE2 0.06 0.04 0.02 -0.04 7.38 7.46 3geyB1 PHE 642 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 3geyB1 ASP 643 H 0.26 0.15 0.17 -0.55 8.40 8.43 3geyB1 ASP 643 HA 0.16 0.16 0.28 -0.75 4.63 4.48 3geyB1 ASP 643 HB2 0.14 -0.05 0.19 -0.04 2.71 2.96 3geyB1 ASP 643 HB3 0.13 0.08 0.02 -0.04 2.70 2.88 3geyB1 ASN 644 H 0.14 0.09 -0.05 -0.55 8.53 8.16 3geyB1 ASN 644 HA 0.18 0.23 0.63 -0.75 4.76 5.05 3geyB1 ASN 644 HB2 0.07 0.07 -0.06 -0.04 2.88 2.92 3geyB1 ASN 644 HB3 0.09 -0.02 -0.03 -0.04 2.79 2.79 3geyB1 ASN 644 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 3geyB1 ASN 644 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 3geyB1 GLN 645 H 0.18 0.36 -0.55 -0.55 8.47 7.92 3geyB1 GLN 645 HA 0.08 0.20 0.87 -0.75 4.36 4.76 3geyB1 GLN 645 HB2 0.16 0.11 0.01 -0.04 2.15 2.39 3geyB1 GLN 645 HB3 0.08 -0.02 0.09 -0.04 2.02 2.12 3geyB1 GLN 645 HG2 0.03 0.02 0.09 -0.04 2.40 2.50 3geyB1 GLN 645 HG3 0.09 -0.08 -0.13 -0.04 2.39 2.23 3geyB1 GLN 645 HE21 0.17 0.55 0.20 -0.04 6.97 7.84 3geyB1 GLN 645 HE22 0.06 0.34 0.15 -0.04 7.69 8.20 3geyB1 ALA 646 H 0.23 0.27 -0.05 -0.55 8.40 8.30 3geyB1 ALA 646 HA -0.02 0.35 0.92 -0.75 4.34 4.84 3geyB1 ALA 646 HB3 -0.14 -0.01 -0.11 -0.04 1.41 1.10 3geyB1 TYR 647 H -0.27 0.63 0.22 -0.55 8.29 8.32 3geyB1 TYR 647 HA -0.03 0.28 1.00 -0.75 4.56 5.05 3geyB1 TYR 647 HB2 -0.77 0.03 -0.06 -0.04 3.06 2.22 3geyB1 TYR 647 HB3 -0.56 -0.09 0.13 -0.04 2.98 2.41 3geyB1 TYR 647 HD2 0.18 -0.07 -0.29 -0.04 7.15 6.93 3geyB1 TYR 647 HE2 0.29 -0.03 0.02 -0.04 6.85 7.09 3geyB1 PRO 648 HA 0.15 0.03 0.46 -0.51 4.44 4.57 3geyB1 PRO 648 HB2 -0.18 0.02 0.04 -0.04 2.28 2.11 3geyB1 PRO 648 HB3 -0.24 -0.01 -0.06 -0.04 2.02 1.68 3geyB1 PRO 648 HG2 -0.44 0.20 0.02 -0.04 2.03 1.78 3geyB1 PRO 648 HG3 -0.49 -0.02 -0.04 -0.04 2.03 1.45 3geyB1 PRO 648 HD2 -0.79 0.10 0.13 -0.04 3.68 3.07 3geyB1 PRO 648 HD3 -0.14 0.29 0.18 -0.04 3.65 3.93 3geyB1 GLU 649 H 0.15 0.57 0.51 -0.55 8.60 9.29 3geyB1 GLU 649 HA 0.14 0.19 0.67 -0.75 4.29 4.54 3geyB1 GLU 649 HB2 0.33 -0.00 0.11 -0.04 2.09 2.48 3geyB1 GLU 649 HB3 0.26 0.01 0.09 -0.04 1.99 2.31 3geyB1 GLU 649 HG2 -0.47 -0.06 -0.00 -0.04 2.34 1.76 3geyB1 GLU 649 HG3 0.26 0.05 0.07 -0.04 2.34 2.68 3geyB1 TYR 650 H 0.25 0.34 0.33 -0.55 8.29 8.66 3geyB1 TYR 650 HA 0.00 0.37 0.91 -0.75 4.56 5.09 3geyB1 TYR 650 HB2 0.03 -0.07 0.04 -0.04 3.06 3.02 3geyB1 TYR 650 HB3 -0.03 -0.03 -0.06 -0.04 2.98 2.82 3geyB1 TYR 650 HD2 -0.01 -0.03 -0.24 -0.04 7.15 6.83 3geyB1 TYR 650 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 3geyB1 LEU 651 H 0.06 0.59 0.26 -0.55 8.37 8.73 3geyB1 LEU 651 HA -0.24 0.18 0.90 -0.75 4.35 4.44 3geyB1 LEU 651 HB2 -0.26 0.04 -0.09 -0.04 1.64 1.29 3geyB1 LEU 651 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.59 3geyB1 LEU 651 HG -0.08 -0.01 -0.40 -0.04 1.64 1.11 3geyB1 LEU 651 HD13 -0.73 0.02 -0.17 -0.04 0.93 0.01 3geyB1 LEU 651 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 3geyB1 ILE 652 H -0.03 0.71 0.22 -0.55 8.25 8.60 3geyB1 ILE 652 HA -0.08 0.17 1.02 -0.75 4.18 4.54 3geyB1 ILE 652 HB -0.08 0.08 0.17 -0.04 1.89 2.01 3geyB1 ILE 652 HG12 -0.17 -0.05 -0.12 -0.04 1.49 1.11 3geyB1 ILE 652 HG13 0.00 -0.03 -0.13 -0.04 1.21 1.01 3geyB1 ILE 652 HG23 -0.54 -0.01 -0.24 -0.04 0.93 0.09 3geyB1 ILE 652 HD13 -0.15 0.00 -0.13 -0.04 0.88 0.56 3geyB1 THR 653 H -0.03 0.62 0.34 -0.55 8.28 8.66 3geyB1 THR 653 HA -0.13 0.36 1.06 -0.75 4.39 4.92 3geyB1 THR 653 HB -0.02 -0.10 0.18 -0.04 4.32 4.34 3geyB1 THR 653 HG23 -0.17 0.00 -0.08 -0.04 1.22 0.94 3geyB1 PHE 654 H -0.36 0.68 0.35 -0.55 8.34 8.46 3geyB1 PHE 654 HA -0.09 0.02 1.04 -0.75 4.62 4.84 3geyB1 PHE 654 HB2 -0.02 0.04 -0.22 -0.04 3.15 2.91 3geyB1 PHE 654 HB3 -0.31 -0.07 -0.33 -0.04 3.06 2.31 3geyB1 PHE 654 HD2 -0.15 0.03 -0.26 -0.04 7.28 6.87 3geyB1 PHE 654 HE2 -0.60 0.00 -0.22 -0.04 7.38 6.52 3geyB1 PHE 654 HZ -0.15 0.05 -0.14 -0.04 7.32 7.04 3geyB1 THR 655 H 0.20 0.58 0.23 -0.55 8.28 8.74 3geyB1 THR 655 HA -0.08 0.32 0.83 -0.75 4.39 4.71 3geyB1 THR 655 HB 0.02 0.07 0.05 -0.04 4.32 4.41 3geyB1 THR 655 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.86