============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 29 0.840 30.684 10.413 36.619 -99.200 -91.000 PHE 32 1.000 24.816 6.445 31.013 -99.200 -91.000 HIS 38 0.900 19.963 7.509 41.538 -99.200 -91.000 TRP 61 1.040 16.876 4.147 40.868 -99.200 -91.000 TRP6 61 1.020 14.721 3.251 41.306 -99.200 -91.000 PHE 65 1.000 14.730 19.988 38.113 -99.200 -91.000 TRP 67 1.040 14.652 11.660 43.352 -99.200 -91.000 TRP6 67 1.020 16.967 11.839 42.873 -99.200 -91.000 TYR 83 0.840 9.813 11.876 43.979 -99.200 -91.000 PHE 104 1.000 18.419 -3.009 21.238 -99.200 -91.000 TYR 108 0.840 24.378 -11.892 16.207 -99.200 -91.000 PHE 109 1.000 20.631 -4.436 16.708 -99.200 -91.000 TYR 110 0.840 26.273 -3.757 7.208 -99.200 -91.000 TRP 112 1.040 22.871 -0.329 3.340 -99.200 -91.000 TRP6 112 1.020 21.933 1.609 2.344 -99.200 -91.000 PHE 115 1.000 23.020 4.959 10.168 -99.200 -91.000 HIS 117 0.900 17.786 14.599 10.882 -99.200 -91.000 HIS 118 0.900 17.668 8.681 14.706 -99.200 -91.000 TYR 154 0.840 13.980 -12.684 28.759 -99.200 -91.000 HIS 155 0.900 14.384 -7.920 27.109 -99.200 -91.000 PHE 164 1.000 12.033 -18.065 14.340 -99.200 -91.000 TYR 168 0.840 16.520 -6.724 14.370 -99.200 -91.000 TYR 171 0.840 15.902 1.523 6.331 -99.200 -91.000 TRP 181 1.040 13.745 -9.163 11.596 -99.200 -91.000 TRP6 181 1.020 11.452 -9.448 11.132 -99.200 -91.000 TRP 187 1.040 12.059 -1.553 15.072 -99.200 -91.000 TRP6 187 1.020 14.127 -2.658 15.410 -99.200 -91.000 PHE 188 1.000 19.266 0.615 18.068 -99.200 -91.000 PHE 195 1.000 14.511 -2.988 28.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1zA1 PRO 569 HA 0.01 -0.04 0.15 -0.51 4.44 4.05 2r1zA1 PRO 569 HB2 -0.02 0.04 0.10 -0.04 2.28 2.37 2r1zA1 PRO 569 HB3 -0.01 0.02 0.16 -0.04 2.02 2.16 2r1zA1 PRO 569 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 2r1zA1 PRO 569 HG3 -0.00 -0.02 0.06 -0.04 2.03 2.03 2r1zA1 PRO 569 HD2 -0.01 -0.03 -0.00 -0.04 3.68 3.60 2r1zA1 PRO 569 HD3 0.00 -0.03 0.03 -0.04 3.65 3.61 2r1zA1 LEU 570 H -0.01 0.17 0.13 -0.55 8.37 8.12 2r1zA1 LEU 570 HA 0.05 0.15 0.75 -0.75 4.35 4.54 2r1zA1 LEU 570 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2r1zA1 LEU 570 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.38 2r1zA1 LEU 570 HG 0.01 0.03 -0.01 -0.04 1.64 1.64 2r1zA1 LEU 570 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 2r1zA1 LEU 570 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 2r1zA1 VAL 571 H 0.02 0.18 0.22 -0.55 8.24 8.12 2r1zA1 VAL 571 HA -0.21 0.16 0.94 -0.75 4.13 4.27 2r1zA1 VAL 571 HB -0.15 0.11 0.16 -0.04 2.12 2.20 2r1zA1 VAL 571 HG13 -0.65 -0.05 -0.24 -0.04 0.97 -0.01 2r1zA1 VAL 571 HG23 -0.19 0.01 -0.24 -0.04 0.95 0.49 2r1zA1 LEU 572 H -0.13 0.89 0.32 -0.55 8.37 8.91 2r1zA1 LEU 572 HA 0.05 0.23 0.92 -0.75 4.35 4.80 2r1zA1 LEU 572 HB2 0.02 -0.01 0.05 -0.04 1.64 1.65 2r1zA1 LEU 572 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 2r1zA1 LEU 572 HG -0.04 0.05 -0.14 -0.04 1.64 1.48 2r1zA1 LEU 572 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 2r1zA1 LEU 572 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 2r1zA1 ILE 573 H 0.09 0.53 0.36 -0.55 8.25 8.69 2r1zA1 ILE 573 HA 0.09 0.20 0.66 -0.75 4.18 4.38 2r1zA1 ILE 573 HB 0.05 -0.01 -0.31 -0.04 1.89 1.58 2r1zA1 ILE 573 HG12 0.15 0.20 -0.17 -0.04 1.49 1.63 2r1zA1 ILE 573 HG13 0.15 -0.06 -0.39 -0.04 1.21 0.87 2r1zA1 ILE 573 HG23 0.20 0.01 -0.18 -0.04 0.93 0.92 2r1zA1 ILE 573 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.77 2r1zA1 GLY 574 H 0.10 0.24 0.16 -0.55 8.43 8.39 2r1zA1 GLY 574 HA2 0.13 0.22 0.93 -0.51 4.01 4.78 2r1zA1 GLY 574 HA3 0.10 -0.03 0.31 -0.51 4.01 3.89 2r1zA1 SER 575 H 0.09 0.67 0.22 -0.55 8.46 8.89 2r1zA1 SER 575 HA 0.06 0.10 0.85 -0.75 4.49 4.75 2r1zA1 SER 575 HB2 0.07 0.01 -0.13 -0.04 3.95 3.85 2r1zA1 SER 575 HB3 0.06 0.13 0.03 -0.04 3.93 4.11 2r1zA1 GLY 576 H 0.04 0.19 0.09 -0.55 8.43 8.20 2r1zA1 GLY 576 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2r1zA1 GLY 576 HA3 0.01 0.06 0.40 -0.51 4.01 3.98 2r1zA1 LEU 577 H 0.03 0.00 -0.27 -0.55 8.37 7.58 2r1zA1 LEU 577 HA -0.06 0.09 0.52 -0.75 4.35 4.14 2r1zA1 LEU 577 HB2 0.04 -0.04 -0.04 -0.04 1.64 1.55 2r1zA1 LEU 577 HB3 0.00 0.04 -0.13 -0.04 1.64 1.51 2r1zA1 LEU 577 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 2r1zA1 LEU 577 HD13 0.07 0.03 -0.32 -0.04 0.93 0.66 2r1zA1 LEU 577 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.87 2r1zA1 SER 578 H -0.11 0.09 0.17 -0.55 8.46 8.06 2r1zA1 SER 578 HA -0.03 0.22 0.64 -0.75 4.49 4.58 2r1zA1 SER 578 HB2 -0.04 0.01 0.19 -0.04 3.95 4.07 2r1zA1 SER 578 HB3 -0.07 0.13 0.15 -0.04 3.93 4.10 2r1zA1 SER 579 H -0.02 0.20 0.15 -0.55 8.46 8.25 2r1zA1 SER 579 HA 0.00 0.13 0.35 -0.75 4.49 4.22 2r1zA1 SER 579 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.02 2r1zA1 SER 579 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 2r1zA1 GLU 580 H -0.01 0.11 -0.03 -0.55 8.60 8.12 2r1zA1 GLU 580 HA 0.02 0.12 0.42 -0.75 4.29 4.09 2r1zA1 GLU 580 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2r1zA1 GLU 580 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 2r1zA1 GLU 580 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2r1zA1 GLU 580 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2r1zA1 GLN 581 H -0.05 0.01 -0.40 -0.55 8.47 7.48 2r1zA1 GLN 581 HA 0.14 0.09 0.43 -0.75 4.36 4.26 2r1zA1 GLN 581 HB2 -0.14 -0.00 0.12 -0.04 2.15 2.08 2r1zA1 GLN 581 HB3 -0.29 0.06 0.01 -0.04 2.02 1.76 2r1zA1 GLN 581 HG2 -0.79 0.07 0.02 -0.04 2.40 1.67 2r1zA1 GLN 581 HG3 -0.27 -0.09 0.05 -0.04 2.39 2.03 2r1zA1 GLN 581 HE21 -0.49 0.22 0.16 -0.04 6.97 6.82 2r1zA1 GLN 581 HE22 -1.02 -0.00 0.07 -0.04 7.69 6.69 2r1zA1 GLN 582 H 0.02 0.63 -0.13 -0.55 8.47 8.45 2r1zA1 GLN 582 HA 0.08 0.01 0.41 -0.75 4.36 4.11 2r1zA1 GLN 582 HB2 0.03 0.12 0.07 -0.04 2.15 2.32 2r1zA1 GLN 582 HB3 0.04 -0.00 -0.01 -0.04 2.02 2.01 2r1zA1 GLN 582 HG2 0.05 -0.07 -0.05 -0.04 2.40 2.28 2r1zA1 GLN 582 HG3 0.02 0.10 -0.19 -0.04 2.39 2.28 2r1zA1 GLN 582 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2r1zA1 GLN 582 HE22 0.03 -0.09 -0.05 -0.04 7.69 7.54 2r1zA1 LYS 583 H 0.04 0.40 -0.24 -0.55 8.42 8.06 2r1zA1 LYS 583 HA 0.03 0.06 0.50 -0.75 4.32 4.15 2r1zA1 LYS 583 HB2 0.03 0.09 0.19 -0.04 1.87 2.14 2r1zA1 LYS 583 HB3 0.02 0.00 -0.00 -0.04 1.79 1.77 2r1zA1 LYS 583 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 2r1zA1 LYS 583 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 2r1zA1 LYS 583 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.58 2r1zA1 LYS 583 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2r1zA1 LYS 583 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2r1zA1 LYS 583 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 2r1zA1 MET 584 H 0.08 0.57 -0.00 -0.55 8.47 8.57 2r1zA1 MET 584 HA 0.01 0.03 0.39 -0.75 4.52 4.20 2r1zA1 MET 584 HB2 0.25 0.07 0.15 -0.04 2.15 2.58 2r1zA1 MET 584 HB3 0.03 -0.02 -0.03 -0.04 2.03 1.96 2r1zA1 MET 584 HG2 0.04 -0.00 0.03 -0.04 2.63 2.65 2r1zA1 MET 584 HG3 0.09 0.12 0.09 -0.04 2.56 2.81 2r1zA1 MET 584 HE3 0.22 0.00 -0.20 -0.04 2.10 2.08 2r1zA1 LEU 585 H 0.11 0.48 -0.32 -0.55 8.37 8.10 2r1zA1 LEU 585 HA 0.00 0.02 0.46 -0.75 4.35 4.09 2r1zA1 LEU 585 HB2 0.17 0.02 0.04 -0.04 1.64 1.83 2r1zA1 LEU 585 HB3 0.09 0.10 0.06 -0.04 1.64 1.85 2r1zA1 LEU 585 HG 0.07 0.03 -0.22 -0.04 1.64 1.48 2r1zA1 LEU 585 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2r1zA1 LEU 585 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 2r1zA1 SER 586 H 0.04 0.55 -0.10 -0.55 8.46 8.41 2r1zA1 SER 586 HA 0.01 0.01 0.53 -0.75 4.49 4.29 2r1zA1 SER 586 HB2 0.01 0.12 0.22 -0.04 3.95 4.27 2r1zA1 SER 586 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 2r1zA1 GLU 587 H -0.01 0.75 -0.03 -0.55 8.60 8.76 2r1zA1 GLU 587 HA -0.03 0.01 0.37 -0.75 4.29 3.88 2r1zA1 GLU 587 HB2 -0.04 0.11 0.14 -0.04 2.09 2.27 2r1zA1 GLU 587 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 2r1zA1 GLU 587 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2r1zA1 GLU 587 HG3 -0.00 0.04 -0.20 -0.04 2.34 2.14 2r1zA1 LEU 588 H -0.07 0.46 -0.28 -0.55 8.37 7.93 2r1zA1 LEU 588 HA -0.15 0.04 0.44 -0.75 4.35 3.93 2r1zA1 LEU 588 HB2 -0.21 0.03 0.09 -0.04 1.64 1.50 2r1zA1 LEU 588 HB3 -0.12 0.10 0.13 -0.04 1.64 1.70 2r1zA1 LEU 588 HG -0.25 0.01 -0.29 -0.04 1.64 1.06 2r1zA1 LEU 588 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.41 2r1zA1 LEU 588 HD23 -0.64 -0.02 -0.05 -0.04 0.89 0.14 2r1zA1 ALA 589 H -0.05 0.53 -0.15 -0.55 8.40 8.18 2r1zA1 ALA 589 HA -0.06 -0.03 0.33 -0.75 4.34 3.82 2r1zA1 ALA 589 HB3 -0.02 0.07 -0.05 -0.04 1.41 1.37 2r1zA1 VAL 590 H -0.04 0.45 -0.25 -0.55 8.24 7.85 2r1zA1 VAL 590 HA -0.03 0.02 0.47 -0.75 4.13 3.83 2r1zA1 VAL 590 HB -0.04 0.22 0.17 -0.04 2.12 2.43 2r1zA1 VAL 590 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 2r1zA1 VAL 590 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 2r1zA1 ILE 591 H -0.07 0.35 -0.16 -0.55 8.25 7.82 2r1zA1 ILE 591 HA -0.06 0.01 0.28 -0.75 4.18 3.66 2r1zA1 ILE 591 HB -0.12 0.01 0.16 -0.04 1.89 1.90 2r1zA1 ILE 591 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.40 2r1zA1 ILE 591 HG13 -0.07 -0.02 0.04 -0.04 1.21 1.13 2r1zA1 ILE 591 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2r1zA1 ILE 591 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 2r1zA1 LEU 592 H -0.10 0.59 -0.11 -0.55 8.37 8.20 2r1zA1 LEU 592 HA -0.08 0.11 0.52 -0.75 4.35 4.14 2r1zA1 LEU 592 HB2 -0.10 0.02 -0.05 -0.04 1.64 1.47 2r1zA1 LEU 592 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.46 2r1zA1 LEU 592 HG -0.20 0.05 -0.15 -0.04 1.64 1.30 2r1zA1 LEU 592 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.58 2r1zA1 LEU 592 HD23 -0.13 0.02 -0.38 -0.04 0.89 0.36 2r1zA1 LYS 593 H -0.05 0.30 -0.59 -0.55 8.42 7.53 2r1zA1 LYS 593 HA -0.03 0.05 0.35 -0.75 4.32 3.94 2r1zA1 LYS 593 HB2 -0.03 0.12 0.06 -0.04 1.87 1.99 2r1zA1 LYS 593 HB3 -0.02 -0.11 0.22 -0.04 1.79 1.84 2r1zA1 LYS 593 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.36 2r1zA1 LYS 593 HG3 -0.03 0.23 -0.02 -0.04 1.46 1.59 2r1zA1 LYS 593 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 2r1zA1 LYS 593 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.54 2r1zA1 LYS 593 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.87 2r1zA1 LYS 593 HE3 -0.03 0.17 -0.01 -0.04 2.99 3.07 2r1zA1 ALA 594 H -0.05 0.67 0.15 -0.55 8.40 8.63 2r1zA1 ALA 594 HA -0.05 0.17 0.87 -0.75 4.34 4.58 2r1zA1 ALA 594 HB3 -0.06 -0.01 -0.12 -0.04 1.41 1.17 2r1zA1 LYS 595 H -0.10 0.47 0.30 -0.55 8.42 8.54 2r1zA1 LYS 595 HA -0.05 0.09 0.70 -0.75 4.32 4.31 2r1zA1 LYS 595 HB2 -0.24 0.09 0.19 -0.04 1.87 1.86 2r1zA1 LYS 595 HB3 -0.43 -0.06 -0.08 -0.04 1.79 1.18 2r1zA1 LYS 595 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.41 2r1zA1 LYS 595 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.37 2r1zA1 LYS 595 HD2 0.17 -0.02 -0.04 -0.04 1.69 1.76 2r1zA1 LYS 595 HD3 0.06 0.02 0.01 -0.04 1.68 1.74 2r1zA1 LYS 595 HE2 0.29 -0.01 -0.04 -0.04 2.99 3.19 2r1zA1 LYS 595 HE3 0.21 -0.03 -0.02 -0.04 2.99 3.11 2r1zA1 LYS 596 H -0.00 0.21 0.13 -0.55 8.42 8.21 2r1zA1 LYS 596 HA -0.04 0.27 0.85 -0.75 4.32 4.65 2r1zA1 LYS 596 HB2 0.00 0.02 -0.01 -0.04 1.87 1.84 2r1zA1 LYS 596 HB3 0.04 -0.05 0.11 -0.04 1.79 1.86 2r1zA1 LYS 596 HG2 0.06 0.13 -0.13 -0.04 1.46 1.48 2r1zA1 LYS 596 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.28 2r1zA1 LYS 596 HD2 0.06 -0.09 -0.25 -0.04 1.69 1.36 2r1zA1 LYS 596 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.55 2r1zA1 LYS 596 HE2 0.07 0.09 -0.29 -0.04 2.99 2.81 2r1zA1 LYS 596 HE3 0.07 -0.07 -0.08 -0.04 2.99 2.86 2r1zA1 TYR 597 H 0.02 0.67 0.21 -0.55 8.29 8.64 2r1zA1 TYR 597 HA 0.00 0.12 0.83 -0.75 4.56 4.76 2r1zA1 TYR 597 HB2 -0.03 0.04 -0.00 -0.04 3.06 3.03 2r1zA1 TYR 597 HB3 -0.01 0.03 0.09 -0.04 2.98 3.05 2r1zA1 TYR 597 HD2 -0.06 0.02 -0.14 -0.04 7.15 6.93 2r1zA1 TYR 597 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.65 2r1zA1 THR 598 H 0.09 0.06 0.21 -0.55 8.28 8.08 2r1zA1 THR 598 HA 0.09 0.17 0.90 -0.75 4.39 4.79 2r1zA1 THR 598 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 2r1zA1 THR 598 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 2r1zA1 GLU 599 H 0.02 0.04 0.16 -0.55 8.60 8.27 2r1zA1 GLU 599 HA 0.09 0.17 0.93 -0.75 4.29 4.72 2r1zA1 GLU 599 HB2 0.04 0.08 0.03 -0.04 2.09 2.20 2r1zA1 GLU 599 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 2r1zA1 GLU 599 HG2 -0.05 -0.07 0.05 -0.04 2.34 2.22 2r1zA1 GLU 599 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.18 2r1zA1 PHE 600 H 0.22 0.08 0.08 -0.55 8.34 8.17 2r1zA1 PHE 600 HA 0.11 0.09 0.43 -0.75 4.62 4.50 2r1zA1 PHE 600 HB2 0.04 -0.07 0.02 -0.04 3.15 3.10 2r1zA1 PHE 600 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 2r1zA1 PHE 600 HD2 0.04 -0.09 -0.30 -0.04 7.28 6.88 2r1zA1 PHE 600 HE2 0.01 -0.01 -0.28 -0.04 7.38 7.07 2r1zA1 PHE 600 HZ -0.01 0.16 -0.26 -0.04 7.32 7.18 2r1zA1 ASP 601 H -0.37 0.23 0.20 -0.55 8.40 7.91 2r1zA1 ASP 601 HA 0.15 0.17 0.21 -0.75 4.63 4.40 2r1zA1 ASP 601 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 2r1zA1 ASP 601 HB3 -0.01 0.10 0.03 -0.04 2.70 2.77 2r1zA1 SER 602 H 0.05 0.16 0.11 -0.55 8.46 8.23 2r1zA1 SER 602 HA 0.08 0.17 0.26 -0.75 4.49 4.25 2r1zA1 SER 602 HB2 0.05 0.13 0.12 -0.04 3.95 4.21 2r1zA1 SER 602 HB3 0.09 0.00 0.09 -0.04 3.93 4.08 2r1zA1 THR 603 H -0.02 -0.08 -0.44 -0.55 8.28 7.19 2r1zA1 THR 603 HA -0.02 0.21 0.56 -0.75 4.39 4.39 2r1zA1 THR 603 HB 0.01 0.07 0.06 -0.04 4.32 4.42 2r1zA1 THR 603 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2r1zA1 VAL 604 H -0.27 0.30 -0.24 -0.55 8.24 7.48 2r1zA1 VAL 604 HA -0.18 -0.04 0.41 -0.75 4.13 3.57 2r1zA1 VAL 604 HB -0.89 0.13 0.04 -0.04 2.12 1.36 2r1zA1 VAL 604 HG13 -0.06 -0.00 -0.27 -0.04 0.97 0.60 2r1zA1 VAL 604 HG23 -0.35 -0.06 -0.04 -0.04 0.95 0.46 2r1zA1 THR 605 H 0.02 0.39 0.41 -0.55 8.28 8.55 2r1zA1 THR 605 HA 0.00 0.29 0.94 -0.75 4.39 4.87 2r1zA1 THR 605 HB 0.21 -0.04 0.11 -0.04 4.32 4.56 2r1zA1 THR 605 HG23 0.05 0.10 0.03 -0.04 1.22 1.36 2r1zA1 HIS 606 H 0.17 0.37 0.33 -0.55 8.41 8.73 2r1zA1 HIS 606 HA 0.06 0.27 1.02 -0.75 4.63 5.23 2r1zA1 HIS 606 HB2 -0.01 -0.07 0.07 -0.04 3.26 3.21 2r1zA1 HIS 606 HB3 -0.20 -0.01 -0.11 -0.04 3.20 2.84 2r1zA1 HIS 606 HD2 -1.08 -0.03 -0.09 -0.04 6.97 5.72 2r1zA1 HIS 606 HE1 0.09 0.05 -0.06 -0.04 7.75 7.78 2r1zA1 VAL 607 H 0.06 0.88 0.30 -0.55 8.24 8.94 2r1zA1 VAL 607 HA 0.12 0.27 1.05 -0.75 4.13 4.82 2r1zA1 VAL 607 HB 0.07 -0.02 0.10 -0.04 2.12 2.22 2r1zA1 VAL 607 HG13 0.11 -0.03 -0.30 -0.04 0.97 0.70 2r1zA1 VAL 607 HG23 0.20 0.02 -0.18 -0.04 0.95 0.95 2r1zA1 VAL 608 H 0.13 0.62 0.33 -0.55 8.24 8.77 2r1zA1 VAL 608 HA 0.12 0.27 1.02 -0.75 4.13 4.79 2r1zA1 VAL 608 HB 0.22 -0.09 0.06 -0.04 2.12 2.27 2r1zA1 VAL 608 HG13 0.31 0.04 -0.18 -0.04 0.97 1.09 2r1zA1 VAL 608 HG23 0.27 0.01 -0.16 -0.04 0.95 1.03 2r1zA1 VAL 609 H 0.14 0.76 0.29 -0.55 8.24 8.88 2r1zA1 VAL 609 HA 0.08 0.19 0.74 -0.75 4.13 4.38 2r1zA1 VAL 609 HB 0.07 0.03 -0.10 -0.04 2.12 2.08 2r1zA1 VAL 609 HG13 0.08 -0.06 -0.26 -0.04 0.97 0.68 2r1zA1 VAL 609 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 2r1zA1 PRO 610 HA -0.06 0.04 0.40 -0.51 4.44 4.32 2r1zA1 PRO 610 HB2 -0.04 -0.00 -0.01 -0.04 2.28 2.19 2r1zA1 PRO 610 HB3 -0.10 -0.06 0.11 -0.04 2.02 1.93 2r1zA1 PRO 610 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 2r1zA1 PRO 610 HG3 -0.00 0.07 -0.20 -0.04 2.03 1.86 2r1zA1 PRO 610 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2r1zA1 PRO 610 HD3 0.04 0.36 0.34 -0.04 3.65 4.35 2r1zA1 GLY 611 H 0.06 0.11 -0.18 -0.55 8.43 7.87 2r1zA1 GLY 611 HA2 0.08 0.22 0.86 -0.51 4.01 4.66 2r1zA1 GLY 611 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 2r1zA1 ASP 612 H 0.05 0.17 0.12 -0.55 8.40 8.19 2r1zA1 ASP 612 HA 0.08 0.20 0.88 -0.75 4.63 5.03 2r1zA1 ASP 612 HB2 0.05 0.09 0.21 -0.04 2.71 3.01 2r1zA1 ASP 612 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 2r1zA1 ALA 613 H 0.04 0.05 -0.13 -0.55 8.40 7.81 2r1zA1 ALA 613 HA 0.02 0.23 0.93 -0.75 4.34 4.77 2r1zA1 ALA 613 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2r1zA1 VAL 614 H 0.00 0.20 0.13 -0.55 8.24 8.02 2r1zA1 VAL 614 HA 0.00 0.03 0.57 -0.75 4.13 3.98 2r1zA1 VAL 614 HB -0.01 0.06 0.10 -0.04 2.12 2.22 2r1zA1 VAL 614 HG13 -0.02 0.02 0.03 -0.04 0.97 0.95 2r1zA1 VAL 614 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.86 2r1zA1 GLN 615 H -0.00 0.12 0.17 -0.55 8.47 8.22 2r1zA1 GLN 615 HA -0.00 0.23 0.85 -0.75 4.36 4.69 2r1zA1 GLN 615 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2r1zA1 GLN 615 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2r1zA1 GLN 615 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 2r1zA1 GLN 615 HG3 0.02 0.12 -0.19 -0.04 2.39 2.30 2r1zA1 GLN 615 HE21 0.01 0.07 0.06 -0.04 6.97 7.07 2r1zA1 GLN 615 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 2r1zA1 SER 616 H 0.00 0.19 0.07 -0.55 8.46 8.17 2r1zA1 SER 616 HA -0.02 0.22 0.58 -0.75 4.49 4.52 2r1zA1 SER 616 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 2r1zA1 SER 616 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 2r1zA1 THR 617 H -0.00 0.10 -0.77 -0.55 8.28 7.05 2r1zA1 THR 617 HA 0.01 0.20 0.70 -0.75 4.39 4.55 2r1zA1 THR 617 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 2r1zA1 THR 617 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 2r1zA1 LEU 618 H 0.00 0.19 0.14 -0.55 8.37 8.16 2r1zA1 LEU 618 HA -0.05 0.13 0.38 -0.75 4.35 4.06 2r1zA1 LEU 618 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 2r1zA1 LEU 618 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.67 2r1zA1 LEU 618 HG -0.06 0.02 -0.15 -0.04 1.64 1.41 2r1zA1 LEU 618 HD13 -0.05 0.00 0.01 -0.04 0.93 0.86 2r1zA1 LEU 618 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2r1zA1 LYS 619 H -0.01 0.04 -0.20 -0.55 8.42 7.69 2r1zA1 LYS 619 HA -0.10 0.11 0.27 -0.75 4.32 3.85 2r1zA1 LYS 619 HB2 0.05 -0.12 0.04 -0.04 1.87 1.80 2r1zA1 LYS 619 HB3 0.13 0.11 -0.15 -0.04 1.79 1.84 2r1zA1 LYS 619 HG2 0.16 -0.01 -0.00 -0.04 1.46 1.56 2r1zA1 LYS 619 HG3 0.06 -0.10 0.06 -0.04 1.46 1.44 2r1zA1 LYS 619 HD2 0.08 -0.11 0.17 -0.04 1.69 1.79 2r1zA1 LYS 619 HD3 0.13 0.14 0.02 -0.04 1.68 1.92 2r1zA1 LYS 619 HE2 0.08 0.14 0.14 -0.04 2.99 3.30 2r1zA1 LYS 619 HE3 0.06 -0.14 0.10 -0.04 2.99 2.96 2r1zA1 CYS 620 H -0.02 -0.00 -0.23 -0.55 8.50 7.69 2r1zA1 CYS 620 HA -0.02 0.10 0.44 -0.75 4.58 4.35 2r1zA1 CYS 620 HB2 -0.02 -0.01 0.13 -0.04 2.97 3.03 2r1zA1 CYS 620 HB3 -0.03 0.13 0.00 -0.04 2.97 3.03 2r1zA1 MET 621 H -0.10 0.46 -0.20 -0.55 8.47 8.09 2r1zA1 MET 621 HA -0.12 0.08 0.28 -0.75 4.52 4.01 2r1zA1 MET 621 HB2 -0.10 0.01 0.05 -0.04 2.15 2.07 2r1zA1 MET 621 HB3 -0.11 0.00 -0.06 -0.04 2.03 1.82 2r1zA1 MET 621 HG2 -0.10 0.01 -0.08 -0.04 2.63 2.43 2r1zA1 MET 621 HG3 -0.06 0.14 -0.06 -0.04 2.56 2.53 2r1zA1 MET 621 HE3 -0.01 -0.04 -0.44 -0.04 2.10 1.58 2r1zA1 LEU 622 H -0.30 0.55 -0.15 -0.55 8.37 7.93 2r1zA1 LEU 622 HA -0.29 0.06 0.36 -0.75 4.35 3.72 2r1zA1 LEU 622 HB2 -1.15 0.02 0.02 -0.04 1.64 0.49 2r1zA1 LEU 622 HB3 -1.19 0.01 -0.12 -0.04 1.64 0.29 2r1zA1 LEU 622 HG -0.25 0.06 0.01 -0.04 1.64 1.42 2r1zA1 LEU 622 HD13 -0.17 -0.04 -0.14 -0.04 0.93 0.54 2r1zA1 LEU 622 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.57 2r1zA1 GLY 623 H -0.37 0.37 -0.37 -0.55 8.43 7.51 2r1zA1 GLY 623 HA2 0.21 0.06 0.38 -0.51 4.01 4.14 2r1zA1 GLY 623 HA3 0.04 0.02 0.20 -0.51 4.01 3.76 2r1zA1 ILE 624 H -0.12 0.57 -0.11 -0.55 8.25 8.04 2r1zA1 ILE 624 HA -0.16 0.05 0.39 -0.75 4.18 3.71 2r1zA1 ILE 624 HB -0.11 0.07 0.10 -0.04 1.89 1.90 2r1zA1 ILE 624 HG12 -0.11 -0.06 -0.03 -0.04 1.49 1.25 2r1zA1 ILE 624 HG13 -0.09 0.08 0.01 -0.04 1.21 1.17 2r1zA1 ILE 624 HG23 -0.09 0.06 -0.19 -0.04 0.93 0.68 2r1zA1 ILE 624 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 2r1zA1 LEU 625 H -0.13 0.47 -0.14 -0.55 8.37 8.03 2r1zA1 LEU 625 HA -0.03 0.03 0.39 -0.75 4.35 3.99 2r1zA1 LEU 625 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.48 2r1zA1 LEU 625 HB3 -0.05 0.06 -0.25 -0.04 1.64 1.35 2r1zA1 LEU 625 HG -0.12 0.11 0.02 -0.04 1.64 1.61 2r1zA1 LEU 625 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2r1zA1 LEU 625 HD23 -0.25 -0.02 -0.02 -0.04 0.89 0.56 2r1zA1 ASN 626 H -0.06 0.28 -0.48 -0.55 8.53 7.73 2r1zA1 ASN 626 HA -0.01 0.15 0.75 -0.75 4.76 4.90 2r1zA1 ASN 626 HB2 0.20 0.04 0.09 -0.04 2.88 3.17 2r1zA1 ASN 626 HB3 0.10 0.02 0.12 -0.04 2.79 2.99 2r1zA1 ASN 626 HD21 0.09 -0.17 -0.07 -0.04 7.03 6.84 2r1zA1 ASN 626 HD22 -0.01 0.58 0.03 -0.04 7.74 8.29 2r1zA1 GLY 627 H -0.16 0.31 -0.47 -0.55 8.43 7.56 2r1zA1 GLY 627 HA2 -0.31 -0.01 0.12 -0.51 4.01 3.30 2r1zA1 GLY 627 HA3 -0.24 0.03 0.36 -0.51 4.01 3.65 2r1zA1 CYS 628 H -0.11 0.50 -0.11 -0.55 8.50 8.23 2r1zA1 CYS 628 HA -0.22 0.16 0.48 -0.75 4.58 4.25 2r1zA1 CYS 628 HB2 0.01 -0.16 -0.23 -0.04 2.97 2.54 2r1zA1 CYS 628 HB3 -0.01 -0.01 -0.28 -0.04 2.97 2.63 2r1zA1 TRP 629 H -0.22 0.51 0.29 -0.55 7.97 8.01 2r1zA1 TRP 629 HA -0.23 0.07 0.63 -0.75 4.62 4.34 2r1zA1 TRP 629 HB2 -0.69 -0.03 0.23 -0.04 3.23 2.71 2r1zA1 TRP 629 HB3 -0.43 -0.07 -0.06 -0.04 3.23 2.64 2r1zA1 TRP 629 HD1 -0.95 0.10 0.04 -0.04 7.22 6.37 2r1zA1 TRP 629 HE1 -0.17 0.02 0.01 -0.04 10.20 10.02 2r1zA1 TRP 629 HE3 -0.19 0.03 -0.10 -0.04 7.59 7.29 2r1zA1 TRP 629 HZ2 -0.07 0.03 -0.00 -0.04 7.44 7.36 2r1zA1 TRP 629 HZ3 -0.09 0.01 -0.09 -0.04 7.13 6.92 2r1zA1 TRP 629 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.07 2r1zA1 ILE 630 H 0.03 0.24 0.08 -0.55 8.25 8.05 2r1zA1 ILE 630 HA 0.02 0.25 0.93 -0.75 4.18 4.63 2r1zA1 ILE 630 HB -0.01 -0.04 0.15 -0.04 1.89 1.94 2r1zA1 ILE 630 HG12 -0.07 0.22 -0.28 -0.04 1.49 1.31 2r1zA1 ILE 630 HG13 -0.06 -0.02 -0.06 -0.04 1.21 1.03 2r1zA1 ILE 630 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 2r1zA1 ILE 630 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.58 2r1zA1 LEU 631 H 0.01 0.72 0.29 -0.55 8.37 8.84 2r1zA1 LEU 631 HA 0.01 0.24 0.94 -0.75 4.35 4.79 2r1zA1 LEU 631 HB2 -0.16 -0.06 -0.05 -0.04 1.64 1.33 2r1zA1 LEU 631 HB3 -0.18 0.04 -0.04 -0.04 1.64 1.42 2r1zA1 LEU 631 HG -0.23 -0.04 -0.44 -0.04 1.64 0.89 2r1zA1 LEU 631 HD13 -1.65 -0.01 -0.14 -0.04 0.93 -0.90 2r1zA1 LEU 631 HD23 -0.25 0.01 -0.30 -0.04 0.89 0.32 2r1zA1 LYS 632 H 0.12 0.69 0.31 -0.55 8.42 8.98 2r1zA1 LYS 632 HA 0.15 0.21 0.64 -0.75 4.32 4.57 2r1zA1 LYS 632 HB2 0.23 -0.07 0.15 -0.04 1.87 2.13 2r1zA1 LYS 632 HB3 0.17 -0.09 0.12 -0.04 1.79 1.95 2r1zA1 LYS 632 HG2 0.09 -0.08 0.13 -0.04 1.46 1.56 2r1zA1 LYS 632 HG3 0.10 0.24 0.03 -0.04 1.46 1.79 2r1zA1 LYS 632 HD2 0.10 0.02 0.00 -0.04 1.69 1.77 2r1zA1 LYS 632 HD3 0.09 -0.10 0.03 -0.04 1.68 1.66 2r1zA1 LYS 632 HE2 0.05 0.01 0.06 -0.04 2.99 3.07 2r1zA1 LYS 632 HE3 0.04 0.17 -0.15 -0.04 2.99 3.02 2r1zA1 PHE 633 H 0.29 0.40 0.17 -0.55 8.34 8.65 2r1zA1 PHE 633 HA 0.13 0.04 0.43 -0.75 4.62 4.47 2r1zA1 PHE 633 HB2 0.07 0.23 0.22 -0.04 3.15 3.63 2r1zA1 PHE 633 HB3 0.06 0.02 0.08 -0.04 3.06 3.18 2r1zA1 PHE 633 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 2r1zA1 PHE 633 HE2 0.02 0.06 -0.01 -0.04 7.38 7.40 2r1zA1 PHE 633 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 2r1zA1 GLU 634 H 0.20 0.14 -0.28 -0.55 8.60 8.11 2r1zA1 GLU 634 HA 0.01 0.02 0.39 -0.75 4.29 3.95 2r1zA1 GLU 634 HB2 0.16 -0.00 0.05 -0.04 2.09 2.26 2r1zA1 GLU 634 HB3 0.26 0.08 -0.05 -0.04 1.99 2.24 2r1zA1 GLU 634 HG2 0.14 0.06 -0.03 -0.04 2.34 2.47 2r1zA1 GLU 634 HG3 0.13 -0.03 0.00 -0.04 2.34 2.40 2r1zA1 TRP 635 H 0.21 0.40 -0.40 -0.55 7.97 7.64 2r1zA1 TRP 635 HA -1.06 0.04 0.40 -0.75 4.62 3.24 2r1zA1 TRP 635 HB2 -0.24 0.01 0.04 -0.04 3.23 3.00 2r1zA1 TRP 635 HB3 -0.20 0.11 0.01 -0.04 3.23 3.10 2r1zA1 TRP 635 HD1 -1.03 -0.01 -0.19 -0.04 7.22 5.94 2r1zA1 TRP 635 HE1 -0.28 0.52 -0.07 -0.04 10.20 10.33 2r1zA1 TRP 635 HE3 -0.14 -0.02 -0.18 -0.04 7.59 7.21 2r1zA1 TRP 635 HZ2 -0.25 0.03 -0.07 -0.04 7.44 7.10 2r1zA1 TRP 635 HZ3 -0.12 -0.02 -0.15 -0.04 7.13 6.80 2r1zA1 TRP 635 HH2 -0.37 0.02 -0.12 -0.04 7.19 6.68 2r1zA1 VAL 636 H -0.19 0.30 -0.19 -0.55 8.24 7.60 2r1zA1 VAL 636 HA -0.70 0.06 0.39 -0.75 4.13 3.12 2r1zA1 VAL 636 HB -1.05 0.14 0.14 -0.04 2.12 1.31 2r1zA1 VAL 636 HG13 -0.31 -0.01 -0.23 -0.04 0.97 0.37 2r1zA1 VAL 636 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.86 2r1zA1 LYS 637 H -0.51 0.35 -0.08 -0.55 8.42 7.63 2r1zA1 LYS 637 HA -0.22 0.01 0.40 -0.75 4.32 3.75 2r1zA1 LYS 637 HB2 -0.15 0.03 0.16 -0.04 1.87 1.88 2r1zA1 LYS 637 HB3 -0.08 0.02 -0.05 -0.04 1.79 1.64 2r1zA1 LYS 637 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2r1zA1 LYS 637 HG3 -0.12 -0.04 0.01 -0.04 1.46 1.27 2r1zA1 LYS 637 HD2 0.28 -0.02 -0.09 -0.04 1.69 1.82 2r1zA1 LYS 637 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2r1zA1 LYS 637 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.07 2r1zA1 LYS 637 HE3 0.07 0.03 -0.02 -0.04 2.99 3.03 2r1zA1 ALA 638 H -0.27 0.71 -0.14 -0.55 8.40 8.16 2r1zA1 ALA 638 HA -0.12 0.02 0.47 -0.75 4.34 3.95 2r1zA1 ALA 638 HB3 -0.16 0.00 0.05 -0.04 1.41 1.27 2r1zA1 CYS 639 H -0.59 0.53 -0.18 -0.55 8.50 7.71 2r1zA1 CYS 639 HA -0.40 0.05 0.53 -0.75 4.58 4.01 2r1zA1 CYS 639 HB2 -0.80 0.07 0.21 -0.04 2.97 2.41 2r1zA1 CYS 639 HB3 -0.59 -0.00 -0.05 -0.04 2.97 2.29 2r1zA1 LEU 640 H -0.33 0.61 0.02 -0.55 8.37 8.11 2r1zA1 LEU 640 HA -0.18 0.04 0.45 -0.75 4.35 3.90 2r1zA1 LEU 640 HB2 -0.17 0.05 0.11 -0.04 1.64 1.60 2r1zA1 LEU 640 HB3 -0.12 -0.03 -0.03 -0.04 1.64 1.42 2r1zA1 LEU 640 HG -0.25 0.13 0.05 -0.04 1.64 1.52 2r1zA1 LEU 640 HD13 -0.12 -0.04 -0.06 -0.04 0.93 0.67 2r1zA1 LEU 640 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.66 2r1zA1 ARG 641 H -0.16 0.42 -0.23 -0.55 8.46 7.93 2r1zA1 ARG 641 HA -0.08 -0.01 0.42 -0.75 4.34 3.92 2r1zA1 ARG 641 HB2 -0.09 0.13 0.17 -0.04 1.90 2.07 2r1zA1 ARG 641 HB3 -0.10 0.15 0.17 -0.04 1.80 1.97 2r1zA1 ARG 641 HG2 -0.05 0.01 -0.10 -0.04 1.67 1.48 2r1zA1 ARG 641 HG3 -0.05 -0.04 0.04 -0.04 1.67 1.58 2r1zA1 ARG 641 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 2r1zA1 ARG 641 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2r1zA1 ARG 642 H -0.14 0.41 -0.17 -0.55 8.46 8.00 2r1zA1 ARG 642 HA -0.07 0.11 0.53 -0.75 4.34 4.15 2r1zA1 ARG 642 HB2 -0.11 0.17 0.14 -0.04 1.90 2.06 2r1zA1 ARG 642 HB3 -0.09 -0.06 -0.02 -0.04 1.80 1.58 2r1zA1 ARG 642 HG2 -0.04 -0.06 -0.01 -0.04 1.67 1.52 2r1zA1 ARG 642 HG3 -0.05 0.01 0.04 -0.04 1.67 1.63 2r1zA1 ARG 642 HD2 -0.05 -0.02 -0.15 -0.04 3.22 2.96 2r1zA1 ARG 642 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2r1zA1 LYS 643 H -0.14 0.31 -0.33 -0.55 8.42 7.72 2r1zA1 LYS 643 HA -0.13 0.01 0.28 -0.75 4.32 3.73 2r1zA1 LYS 643 HB2 -0.07 0.09 -0.09 -0.04 1.87 1.76 2r1zA1 LYS 643 HB3 -0.07 -0.06 0.23 -0.04 1.79 1.85 2r1zA1 LYS 643 HG2 -0.09 0.00 0.06 -0.04 1.46 1.40 2r1zA1 LYS 643 HG3 -0.07 0.08 -0.08 -0.04 1.46 1.34 2r1zA1 LYS 643 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 2r1zA1 LYS 643 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.62 2r1zA1 LYS 643 HE2 -0.06 0.00 0.02 -0.04 2.99 2.91 2r1zA1 LYS 643 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2r1zA1 VAL 644 H -0.17 0.27 -0.09 -0.55 8.24 7.70 2r1zA1 VAL 644 HA -0.09 0.17 0.73 -0.75 4.13 4.18 2r1zA1 VAL 644 HB -0.09 -0.07 -0.19 -0.04 2.12 1.73 2r1zA1 VAL 644 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 2r1zA1 VAL 644 HG23 -0.06 0.08 -0.22 -0.04 0.95 0.71 2r1zA1 CYS 645 H -0.07 0.19 0.04 -0.55 8.50 8.11 2r1zA1 CYS 645 HA -0.16 0.08 0.77 -0.75 4.58 4.52 2r1zA1 CYS 645 HB2 -0.04 0.06 0.08 -0.04 2.97 3.03 2r1zA1 CYS 645 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 2r1zA1 GLU 646 H -0.26 0.21 0.04 -0.55 8.60 8.05 2r1zA1 GLU 646 HA 0.01 0.03 0.31 -0.75 4.29 3.88 2r1zA1 GLU 646 HB2 -0.40 0.08 -0.01 -0.04 2.09 1.72 2r1zA1 GLU 646 HB3 -0.22 -0.04 -0.08 -0.04 1.99 1.61 2r1zA1 GLU 646 HG2 -0.26 -0.03 -0.12 -0.04 2.34 1.89 2r1zA1 GLU 646 HG3 0.39 0.01 -0.14 -0.04 2.34 2.56 2r1zA1 GLN 647 H 0.11 0.13 0.10 -0.55 8.47 8.25 2r1zA1 GLN 647 HA -0.02 0.06 0.36 -0.75 4.36 4.00 2r1zA1 GLN 647 HB2 0.04 0.08 0.14 -0.04 2.15 2.37 2r1zA1 GLN 647 HB3 0.07 -0.03 0.15 -0.04 2.02 2.17 2r1zA1 GLN 647 HG2 -0.04 -0.17 -0.12 -0.04 2.40 2.02 2r1zA1 GLN 647 HG3 -0.01 0.07 0.03 -0.04 2.39 2.45 2r1zA1 GLN 647 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2r1zA1 GLN 647 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2r1zA1 GLU 648 H -0.42 0.18 0.20 -0.55 8.60 8.01 2r1zA1 GLU 648 HA -0.31 0.07 0.14 -0.75 4.29 3.43 2r1zA1 GLU 648 HB2 -1.27 -0.02 -0.02 -0.04 2.09 0.74 2r1zA1 GLU 648 HB3 -1.09 0.07 0.03 -0.04 1.99 0.96 2r1zA1 GLU 648 HG2 -2.68 -0.06 0.06 -0.04 2.34 -0.38 2r1zA1 GLU 648 HG3 -3.41 0.05 0.00 -0.04 2.34 -1.05 2r1zA1 GLU 649 H -0.44 0.10 -0.17 -0.55 8.60 7.54 2r1zA1 GLU 649 HA 0.22 0.09 0.41 -0.75 4.29 4.26 2r1zA1 GLU 649 HB2 0.12 0.02 0.07 -0.04 2.09 2.26 2r1zA1 GLU 649 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2r1zA1 GLU 649 HG2 0.05 0.02 -0.16 -0.04 2.34 2.21 2r1zA1 GLU 649 HG3 0.15 0.03 0.03 -0.04 2.34 2.51 2r1zA1 LYS 650 H 0.00 0.42 -0.41 -0.55 8.42 7.88 2r1zA1 LYS 650 HA -0.10 0.12 0.50 -0.75 4.32 4.09 2r1zA1 LYS 650 HB2 -0.19 0.12 0.01 -0.04 1.87 1.77 2r1zA1 LYS 650 HB3 -0.33 -0.03 0.09 -0.04 1.79 1.49 2r1zA1 LYS 650 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.33 2r1zA1 LYS 650 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.35 2r1zA1 LYS 650 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 2r1zA1 LYS 650 HD3 -0.03 -0.02 -0.24 -0.04 1.68 1.35 2r1zA1 LYS 650 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2r1zA1 LYS 650 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2r1zA1 TYR 651 H 0.08 0.52 -0.30 -0.55 8.29 8.04 2r1zA1 TYR 651 HA 0.04 0.14 0.78 -0.75 4.56 4.76 2r1zA1 TYR 651 HB2 -0.08 0.08 -0.00 -0.04 3.06 3.02 2r1zA1 TYR 651 HB3 0.11 -0.16 0.14 -0.04 2.98 3.03 2r1zA1 TYR 651 HD2 0.12 0.02 -0.21 -0.04 7.15 7.03 2r1zA1 TYR 651 HE2 0.07 -0.02 -0.20 -0.04 6.85 6.66 2r1zA1 GLU 652 H 0.05 0.20 -0.14 -0.55 8.60 8.16 2r1zA1 GLU 652 HA 0.07 0.12 0.52 -0.75 4.29 4.24 2r1zA1 GLU 652 HB2 0.23 -0.02 0.04 -0.04 2.09 2.30 2r1zA1 GLU 652 HB3 0.11 0.04 0.06 -0.04 1.99 2.16 2r1zA1 GLU 652 HG2 0.05 0.23 -0.14 -0.04 2.34 2.43 2r1zA1 GLU 652 HG3 0.16 -0.07 0.05 -0.04 2.34 2.44 2r1zA1 ILE 653 H 0.04 0.57 0.32 -0.55 8.25 8.63 2r1zA1 ILE 653 HA 0.03 0.08 0.56 -0.75 4.18 4.09 2r1zA1 ILE 653 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 2r1zA1 ILE 653 HG12 0.03 0.21 -0.26 -0.04 1.49 1.44 2r1zA1 ILE 653 HG13 0.02 -0.10 -0.28 -0.04 1.21 0.81 2r1zA1 ILE 653 HG23 0.00 0.05 -0.04 -0.04 0.93 0.90 2r1zA1 ILE 653 HD13 0.05 0.00 -0.37 -0.04 0.88 0.53 2r1zA1 PRO 654 HA -0.01 0.11 0.48 -0.51 4.44 4.52 2r1zA1 PRO 654 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2r1zA1 PRO 654 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2r1zA1 PRO 654 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2r1zA1 PRO 654 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 2r1zA1 PRO 654 HD2 0.01 0.04 0.24 -0.04 3.68 3.94 2r1zA1 PRO 654 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 2r1zA1 GLU 655 H -0.02 0.12 0.14 -0.55 8.60 8.30 2r1zA1 GLU 655 HA -0.02 0.05 0.36 -0.75 4.29 3.93 2r1zA1 GLU 655 HB2 -0.02 0.21 0.16 -0.04 2.09 2.40 2r1zA1 GLU 655 HB3 -0.02 0.05 0.24 -0.04 1.99 2.22 2r1zA1 GLU 655 HG2 -0.01 -0.08 -0.09 -0.04 2.34 2.12 2r1zA1 GLU 655 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 2r1zA1 GLY 656 H -0.03 0.13 0.20 -0.55 8.43 8.19 2r1zA1 GLY 656 HA2 0.01 0.22 0.01 -0.51 4.01 3.73 2r1zA1 GLY 656 HA3 -0.04 0.27 0.24 -0.51 4.01 3.97 2r1zA1 PRO 657 HA -0.18 0.08 0.43 -0.51 4.44 4.25 2r1zA1 PRO 657 HB2 -0.06 0.21 0.07 -0.04 2.28 2.47 2r1zA1 PRO 657 HB3 -0.08 -0.03 0.08 -0.04 2.02 1.95 2r1zA1 PRO 657 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 2r1zA1 PRO 657 HG3 -0.06 -0.01 0.04 -0.04 2.03 1.95 2r1zA1 PRO 657 HD2 -0.05 0.30 -0.26 -0.04 3.68 3.63 2r1zA1 PRO 657 HD3 -0.05 0.15 0.14 -0.04 3.65 3.84 2r1zA1 ARG 658 H -0.08 0.24 -0.30 -0.55 8.46 7.76 2r1zA1 ARG 658 HA -0.14 0.01 0.43 -0.75 4.34 3.89 2r1zA1 ARG 658 HB2 -0.03 0.09 0.05 -0.04 1.90 1.98 2r1zA1 ARG 658 HB3 -0.05 0.01 0.09 -0.04 1.80 1.82 2r1zA1 ARG 658 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.41 2r1zA1 ARG 658 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 2r1zA1 ARG 658 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 2r1zA1 ARG 658 HD3 -0.01 -0.09 0.03 -0.04 3.22 3.10 2r1zA1 ARG 659 H -0.11 0.67 -0.06 -0.55 8.46 8.40 2r1zA1 ARG 659 HA -0.09 -0.05 0.44 -0.75 4.34 3.89 2r1zA1 ARG 659 HB2 -0.01 0.17 0.10 -0.04 1.90 2.12 2r1zA1 ARG 659 HB3 0.09 0.03 0.05 -0.04 1.80 1.92 2r1zA1 ARG 659 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.58 2r1zA1 ARG 659 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 2r1zA1 ARG 659 HD2 0.06 0.10 0.01 -0.04 3.22 3.36 2r1zA1 ARG 659 HD3 0.02 -0.08 0.01 -0.04 3.22 3.12 2r1zA1 SER 660 H -0.49 0.54 -0.13 -0.55 8.46 7.83 2r1zA1 SER 660 HA -1.59 0.04 0.45 -0.75 4.49 2.64 2r1zA1 SER 660 HB2 -1.42 -0.03 0.12 -0.04 3.95 2.58 2r1zA1 SER 660 HB3 -0.58 0.04 0.20 -0.04 3.93 3.56 2r1zA1 ARG 661 H -0.39 0.53 -0.04 -0.55 8.46 8.01 2r1zA1 ARG 661 HA -0.40 0.17 0.57 -0.75 4.34 3.92 2r1zA1 ARG 661 HB2 -0.46 0.16 0.08 -0.04 1.90 1.65 2r1zA1 ARG 661 HB3 -0.38 0.02 0.21 -0.04 1.80 1.60 2r1zA1 ARG 661 HG2 -0.72 -0.05 -0.07 -0.04 1.67 0.79 2r1zA1 ARG 661 HG3 -1.16 0.05 -0.11 -0.04 1.67 0.41 2r1zA1 ARG 661 HD2 -1.97 -0.12 -0.05 -0.04 3.22 1.04 2r1zA1 ARG 661 HD3 -0.48 0.02 0.01 -0.04 3.22 2.73 2r1zA1 LEU 662 H -0.24 0.65 -0.02 -0.55 8.37 8.22 2r1zA1 LEU 662 HA -0.15 -0.03 0.48 -0.75 4.35 3.89 2r1zA1 LEU 662 HB2 -0.10 0.14 0.13 -0.04 1.64 1.77 2r1zA1 LEU 662 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2r1zA1 LEU 662 HG -0.13 0.02 0.07 -0.04 1.64 1.56 2r1zA1 LEU 662 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2r1zA1 LEU 662 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2r1zA1 ASN 663 H -0.20 0.43 -0.34 -0.55 8.53 7.88 2r1zA1 ASN 663 HA 0.01 -0.03 0.46 -0.75 4.76 4.45 2r1zA1 ASN 663 HB2 0.04 0.09 0.14 -0.04 2.88 3.11 2r1zA1 ASN 663 HB3 -0.22 0.21 0.21 -0.04 2.79 2.94 2r1zA1 ASN 663 HD21 0.29 0.42 -0.30 -0.04 7.03 7.40 2r1zA1 ASN 663 HD22 0.11 0.00 -0.22 -0.04 7.74 7.59 2r1zA1 ARG 664 H -0.20 0.58 -0.06 -0.55 8.46 8.23 2r1zA1 ARG 664 HA -0.08 0.05 0.50 -0.75 4.34 4.06 2r1zA1 ARG 664 HB2 -0.15 0.02 0.09 -0.04 1.90 1.82 2r1zA1 ARG 664 HB3 -0.22 0.13 0.29 -0.04 1.80 1.95 2r1zA1 ARG 664 HG2 -0.15 -0.05 -0.16 -0.04 1.67 1.26 2r1zA1 ARG 664 HG3 -0.10 -0.10 0.02 -0.04 1.67 1.45 2r1zA1 ARG 664 HD2 -0.09 -0.05 0.03 -0.04 3.22 3.07 2r1zA1 ARG 664 HD3 -0.17 0.07 0.12 -0.04 3.22 3.20 2r1zA1 GLU 665 H -0.16 0.64 -0.02 -0.55 8.60 8.52 2r1zA1 GLU 665 HA -0.09 0.01 0.47 -0.75 4.29 3.93 2r1zA1 GLU 665 HB2 -0.12 0.06 0.15 -0.04 2.09 2.14 2r1zA1 GLU 665 HB3 -0.07 -0.09 0.05 -0.04 1.99 1.83 2r1zA1 GLU 665 HG2 -0.13 -0.05 0.06 -0.04 2.34 2.17 2r1zA1 GLU 665 HG3 -0.25 0.22 0.05 -0.04 2.34 2.32 2r1zA1 GLN 666 H -0.07 0.38 -0.45 -0.55 8.47 7.78 2r1zA1 GLN 666 HA -0.03 0.06 0.70 -0.75 4.36 4.33 2r1zA1 GLN 666 HB2 -0.02 0.12 0.14 -0.04 2.15 2.34 2r1zA1 GLN 666 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.02 2r1zA1 GLN 666 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 2r1zA1 GLN 666 HG3 -0.03 -0.05 -0.09 -0.04 2.39 2.18 2r1zA1 GLN 666 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 2r1zA1 GLN 666 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.55 2r1zA1 LEU 667 H -0.06 0.39 -0.52 -0.55 8.37 7.64 2r1zA1 LEU 667 HA -0.05 0.09 0.32 -0.75 4.35 3.96 2r1zA1 LEU 667 HB2 -0.04 0.07 -0.08 -0.04 1.64 1.55 2r1zA1 LEU 667 HB3 -0.04 -0.09 0.17 -0.04 1.64 1.64 2r1zA1 LEU 667 HG -0.04 0.18 -0.11 -0.04 1.64 1.62 2r1zA1 LEU 667 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2r1zA1 LEU 667 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 2r1zA1 LEU 668 H -0.06 0.46 -0.11 -0.55 8.37 8.12 2r1zA1 LEU 668 HA -0.20 0.05 0.44 -0.75 4.35 3.89 2r1zA1 LEU 668 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 2r1zA1 LEU 668 HB3 -0.31 0.01 0.05 -0.04 1.64 1.35 2r1zA1 LEU 668 HG -0.06 0.10 -0.16 -0.04 1.64 1.48 2r1zA1 LEU 668 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 2r1zA1 LEU 668 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62 2r1zA1 PRO 669 HA -0.04 -0.01 0.44 -0.51 4.44 4.32 2r1zA1 PRO 669 HB2 -0.10 0.04 0.01 -0.04 2.28 2.18 2r1zA1 PRO 669 HB3 -0.03 -0.04 0.13 -0.04 2.02 2.03 2r1zA1 PRO 669 HG2 -0.47 -0.01 0.09 -0.04 2.03 1.60 2r1zA1 PRO 669 HG3 -0.21 0.02 0.11 -0.04 2.03 1.92 2r1zA1 PRO 669 HD2 -1.22 0.08 0.16 -0.04 3.68 2.66 2r1zA1 PRO 669 HD3 -0.48 0.13 0.22 -0.04 3.65 3.47 2r1zA1 LYS 670 H 0.04 0.02 0.15 -0.55 8.42 8.08 2r1zA1 LYS 670 HA 0.10 0.16 0.46 -0.75 4.32 4.28 2r1zA1 LYS 670 HB2 0.04 -0.08 -0.07 -0.04 1.87 1.72 2r1zA1 LYS 670 HB3 -0.00 -0.01 -0.08 -0.04 1.79 1.66 2r1zA1 LYS 670 HG2 0.02 0.12 0.05 -0.04 1.46 1.61 2r1zA1 LYS 670 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 2r1zA1 LYS 670 HD2 0.03 -0.12 -0.06 -0.04 1.69 1.50 2r1zA1 LYS 670 HD3 0.02 0.21 -0.06 -0.04 1.68 1.81 2r1zA1 LYS 670 HE2 0.02 0.02 0.07 -0.04 2.99 3.07 2r1zA1 LYS 670 HE3 0.01 0.06 0.05 -0.04 2.99 3.07 2r1zA1 LEU 671 H -0.19 0.17 0.16 -0.55 8.37 7.96 2r1zA1 LEU 671 HA -1.20 0.07 0.19 -0.75 4.35 2.65 2r1zA1 LEU 671 HB2 -0.68 0.03 0.14 -0.04 1.64 1.09 2r1zA1 LEU 671 HB3 -1.52 -0.03 -0.03 -0.04 1.64 0.03 2r1zA1 LEU 671 HG -1.87 0.04 -0.10 -0.04 1.64 -0.32 2r1zA1 LEU 671 HD13 -1.15 0.01 -0.25 -0.04 0.93 -0.50 2r1zA1 LEU 671 HD23 -1.04 -0.02 -0.32 -0.04 0.89 -0.53 2r1zA1 PHE 672 H -0.16 0.65 -0.12 -0.55 8.34 8.16 2r1zA1 PHE 672 HA 0.09 0.13 0.59 -0.75 4.62 4.68 2r1zA1 PHE 672 HB2 0.08 0.04 -0.22 -0.04 3.15 3.01 2r1zA1 PHE 672 HB3 0.39 -0.08 0.01 -0.04 3.06 3.34 2r1zA1 PHE 672 HD2 -0.02 0.06 -0.13 -0.04 7.28 7.16 2r1zA1 PHE 672 HE2 -0.49 -0.02 -0.16 -0.04 7.38 6.67 2r1zA1 PHE 672 HZ -1.09 -0.00 -0.12 -0.04 7.32 6.07 2r1zA1 ASP 673 H 0.14 0.50 -0.42 -0.55 8.40 8.07 2r1zA1 ASP 673 HA 0.10 0.17 0.45 -0.75 4.63 4.60 2r1zA1 ASP 673 HB2 0.09 -0.04 0.13 -0.04 2.71 2.85 2r1zA1 ASP 673 HB3 0.13 -0.02 0.08 -0.04 2.70 2.86 2r1zA1 GLY 674 H 0.03 0.14 0.22 -0.55 8.43 8.27 2r1zA1 GLY 674 HA2 0.03 -0.10 0.33 -0.51 4.01 3.76 2r1zA1 GLY 674 HA3 0.10 0.28 0.46 -0.51 4.01 4.34 2r1zA1 CYS 675 H 0.07 0.48 -0.21 -0.55 8.50 8.30 2r1zA1 CYS 675 HA 0.11 0.29 0.90 -0.75 4.58 5.14 2r1zA1 CYS 675 HB2 0.37 0.00 0.01 -0.04 2.97 3.31 2r1zA1 CYS 675 HB3 -0.04 -0.02 0.01 -0.04 2.97 2.88 2r1zA1 TYR 676 H 0.07 0.71 0.44 -0.55 8.29 8.95 2r1zA1 TYR 676 HA 0.12 0.22 1.00 -0.75 4.56 5.15 2r1zA1 TYR 676 HB2 0.00 -0.07 0.09 -0.04 3.06 3.04 2r1zA1 TYR 676 HB3 0.07 -0.05 -0.02 -0.04 2.98 2.93 2r1zA1 TYR 676 HD2 0.06 0.04 -0.14 -0.04 7.15 7.07 2r1zA1 TYR 676 HE2 0.07 0.02 -0.10 -0.04 6.85 6.80 2r1zA1 PHE 677 H 0.34 0.59 0.39 -0.55 8.34 9.11 2r1zA1 PHE 677 HA 0.24 0.29 1.10 -0.75 4.62 5.50 2r1zA1 PHE 677 HB2 -0.03 -0.03 0.00 -0.04 3.15 3.05 2r1zA1 PHE 677 HB3 -0.07 -0.05 -0.12 -0.04 3.06 2.79 2r1zA1 PHE 677 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.04 2r1zA1 PHE 677 HE2 -0.09 0.04 -0.17 -0.04 7.38 7.11 2r1zA1 PHE 677 HZ -0.46 0.05 -0.15 -0.04 7.32 6.72 2r1zA1 TYR 678 H 0.36 0.84 0.46 -0.55 8.29 9.40 2r1zA1 TYR 678 HA 0.15 0.22 0.97 -0.75 4.56 5.15 2r1zA1 TYR 678 HB2 0.13 0.03 -0.02 -0.04 3.06 3.16 2r1zA1 TYR 678 HB3 0.17 -0.00 0.20 -0.04 2.98 3.31 2r1zA1 TYR 678 HD2 0.20 0.05 -0.30 -0.04 7.15 7.05 2r1zA1 TYR 678 HE2 0.25 0.04 -0.27 -0.04 6.85 6.83 2r1zA1 LEU 679 H -0.22 0.24 0.10 -0.55 8.37 7.94 2r1zA1 LEU 679 HA 0.17 0.15 0.81 -0.75 4.35 4.72 2r1zA1 LEU 679 HB2 -0.09 -0.00 0.15 -0.04 1.64 1.66 2r1zA1 LEU 679 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.53 2r1zA1 LEU 679 HG -0.11 0.04 -0.06 -0.04 1.64 1.48 2r1zA1 LEU 679 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 2r1zA1 LEU 679 HD23 -0.23 0.00 -0.25 -0.04 0.89 0.37 2r1zA1 TRP 680 H 0.48 0.80 0.33 -0.55 7.97 9.03 2r1zA1 TRP 680 HA -0.04 0.04 0.65 -0.75 4.62 4.52 2r1zA1 TRP 680 HB2 0.29 -0.00 -0.04 -0.04 3.23 3.43 2r1zA1 TRP 680 HB3 0.20 0.01 0.01 -0.04 3.23 3.41 2r1zA1 TRP 680 HD1 0.33 0.00 -0.04 -0.04 7.22 7.47 2r1zA1 TRP 680 HE1 0.07 0.00 -0.03 -0.04 10.20 10.20 2r1zA1 TRP 680 HE3 0.02 -0.06 -0.19 -0.04 7.59 7.32 2r1zA1 TRP 680 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2r1zA1 TRP 680 HZ3 -0.03 -0.02 -0.00 -0.04 7.13 7.03 2r1zA1 TRP 680 HH2 -0.03 0.00 -0.01 -0.04 7.19 7.11 2r1zA1 GLY 681 H -0.60 0.12 0.19 -0.55 8.43 7.59 2r1zA1 GLY 681 HA2 -0.68 0.01 0.35 -0.51 4.01 3.19 2r1zA1 GLY 681 HA3 -0.68 0.05 0.49 -0.51 4.01 3.36 2r1zA1 THR 682 H -0.29 0.12 0.22 -0.55 8.28 7.79 2r1zA1 THR 682 HA -0.08 0.21 0.88 -0.75 4.39 4.65 2r1zA1 THR 682 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 2r1zA1 THR 682 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 2r1zA1 PHE 683 H 0.12 0.21 0.13 -0.55 8.34 8.25 2r1zA1 PHE 683 HA 0.06 0.09 0.89 -0.75 4.62 4.91 2r1zA1 PHE 683 HB2 0.01 -0.20 0.14 -0.04 3.15 3.06 2r1zA1 PHE 683 HB3 0.06 0.21 -0.08 -0.04 3.06 3.21 2r1zA1 PHE 683 HD2 0.05 -0.09 -0.07 -0.04 7.28 7.12 2r1zA1 PHE 683 HE2 0.02 0.01 -0.40 -0.04 7.38 6.98 2r1zA1 PHE 683 HZ 0.09 0.22 -0.14 -0.04 7.32 7.46 2r1zA1 LYS 684 H 0.09 0.12 0.14 -0.55 8.42 8.21 2r1zA1 LYS 684 HA -0.03 0.22 0.71 -0.75 4.32 4.47 2r1zA1 LYS 684 HB2 -0.07 0.03 -0.01 -0.04 1.87 1.78 2r1zA1 LYS 684 HB3 -0.14 0.06 0.06 -0.04 1.79 1.72 2r1zA1 LYS 684 HG2 -0.02 -0.15 -0.37 -0.04 1.46 0.89 2r1zA1 LYS 684 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.40 2r1zA1 LYS 684 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.57 2r1zA1 LYS 684 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.60 2r1zA1 LYS 684 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 2r1zA1 LYS 684 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2r1zA1 HIS 685 H 0.09 -0.14 0.04 -0.55 8.41 7.85 2r1zA1 HIS 685 HA -0.07 0.28 0.94 -0.75 4.63 5.03 2r1zA1 HIS 685 HB2 -0.17 -0.08 0.05 -0.04 3.26 3.03 2r1zA1 HIS 685 HB3 -0.35 0.04 -0.02 -0.04 3.20 2.83 2r1zA1 HIS 685 HD2 -0.06 -0.00 0.07 -0.04 6.97 6.93 2r1zA1 HIS 685 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2r1zA1 HIS 686 H 0.13 -0.05 -0.05 -0.55 8.41 7.89 2r1zA1 HIS 686 HA 0.06 0.26 0.74 -0.75 4.63 4.94 2r1zA1 HIS 686 HB2 0.08 -0.07 0.13 -0.04 3.26 3.37 2r1zA1 HIS 686 HB3 0.02 0.08 0.00 -0.04 3.20 3.26 2r1zA1 HIS 686 HD2 0.05 0.10 -0.04 -0.04 6.97 7.03 2r1zA1 HIS 686 HE1 0.07 -0.05 -0.09 -0.04 7.75 7.63 2r1zA1 PRO 687 HA 0.08 0.15 0.29 -0.51 4.44 4.46 2r1zA1 PRO 687 HB2 0.00 -0.14 -0.01 -0.04 2.28 2.09 2r1zA1 PRO 687 HB3 0.02 0.14 0.07 -0.04 2.02 2.20 2r1zA1 PRO 687 HG2 0.02 -0.03 0.04 -0.04 2.03 2.01 2r1zA1 PRO 687 HG3 0.02 0.12 0.01 -0.04 2.03 2.14 2r1zA1 PRO 687 HD2 0.07 0.15 0.06 -0.04 3.68 3.92 2r1zA1 PRO 687 HD3 0.04 0.23 -0.29 -0.04 3.65 3.58 2r1zA1 LYS 688 H 0.04 0.21 0.21 -0.55 8.42 8.32 2r1zA1 LYS 688 HA -0.45 0.12 0.38 -0.75 4.32 3.61 2r1zA1 LYS 688 HB2 0.11 0.03 0.18 -0.04 1.87 2.15 2r1zA1 LYS 688 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 2r1zA1 LYS 688 HG2 -0.13 -0.03 -0.11 -0.04 1.46 1.15 2r1zA1 LYS 688 HG3 -0.15 0.06 0.02 -0.04 1.46 1.34 2r1zA1 LYS 688 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 2r1zA1 LYS 688 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 2r1zA1 LYS 688 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2r1zA1 LYS 688 HE3 0.01 0.10 0.01 -0.04 2.99 3.07 2r1zA1 ASP 689 H -0.04 0.09 -0.13 -0.55 8.40 7.78 2r1zA1 ASP 689 HA -0.06 0.11 0.42 -0.75 4.63 4.35 2r1zA1 ASP 689 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 2r1zA1 ASP 689 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2r1zA1 ASN 690 H -0.05 0.17 -0.39 -0.55 8.53 7.71 2r1zA1 ASN 690 HA -0.03 0.07 0.49 -0.75 4.76 4.53 2r1zA1 ASN 690 HB2 -0.02 0.20 0.02 -0.04 2.88 3.04 2r1zA1 ASN 690 HB3 -0.01 -0.00 -0.10 -0.04 2.79 2.64 2r1zA1 ASN 690 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2r1zA1 ASN 690 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 2r1zA1 LEU 691 H -0.17 0.40 -0.16 -0.55 8.37 7.89 2r1zA1 LEU 691 HA -0.17 0.03 0.37 -0.75 4.35 3.82 2r1zA1 LEU 691 HB2 -0.45 0.11 0.07 -0.04 1.64 1.34 2r1zA1 LEU 691 HB3 -0.61 -0.00 -0.06 -0.04 1.64 0.93 2r1zA1 LEU 691 HG -0.27 0.15 -0.16 -0.04 1.64 1.31 2r1zA1 LEU 691 HD13 -0.81 -0.02 -0.09 -0.04 0.93 -0.04 2r1zA1 LEU 691 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.53 2r1zA1 ILE 692 H -0.17 0.53 -0.14 -0.55 8.25 7.91 2r1zA1 ILE 692 HA -0.14 0.04 0.41 -0.75 4.18 3.74 2r1zA1 ILE 692 HB -0.07 0.06 0.12 -0.04 1.89 1.96 2r1zA1 ILE 692 HG12 -0.09 -0.00 0.00 -0.04 1.49 1.36 2r1zA1 ILE 692 HG13 -0.16 0.09 0.04 -0.04 1.21 1.14 2r1zA1 ILE 692 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2r1zA1 ILE 692 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 2r1zA1 LYS 693 H -0.06 0.42 -0.21 -0.55 8.42 8.02 2r1zA1 LYS 693 HA -0.01 0.04 0.41 -0.75 4.32 4.00 2r1zA1 LYS 693 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 2r1zA1 LYS 693 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2r1zA1 LYS 693 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 2r1zA1 LYS 693 HG3 -0.02 0.15 0.10 -0.04 1.46 1.64 2r1zA1 LYS 693 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 2r1zA1 LYS 693 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2r1zA1 LYS 693 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2r1zA1 LYS 693 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2r1zA1 LEU 694 H -0.03 0.40 -0.31 -0.55 8.37 7.88 2r1zA1 LEU 694 HA 0.01 0.04 0.37 -0.75 4.35 4.01 2r1zA1 LEU 694 HB2 0.21 0.07 0.06 -0.04 1.64 1.94 2r1zA1 LEU 694 HB3 0.15 0.00 -0.09 -0.04 1.64 1.66 2r1zA1 LEU 694 HG -0.00 0.17 -0.01 -0.04 1.64 1.76 2r1zA1 LEU 694 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 2r1zA1 LEU 694 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 2r1zA1 VAL 695 H -0.08 0.58 -0.11 -0.55 8.24 8.08 2r1zA1 VAL 695 HA -0.11 0.02 0.32 -0.75 4.13 3.61 2r1zA1 VAL 695 HB -0.15 0.09 0.06 -0.04 2.12 2.08 2r1zA1 VAL 695 HG13 0.01 0.03 -0.48 -0.04 0.97 0.49 2r1zA1 VAL 695 HG23 -0.85 0.02 -0.09 -0.04 0.95 -0.01 2r1zA1 THR 696 H -0.00 0.48 -0.23 -0.55 8.28 7.98 2r1zA1 THR 696 HA 0.05 0.17 0.33 -0.75 4.39 4.19 2r1zA1 THR 696 HB 0.02 0.05 0.11 -0.04 4.32 4.46 2r1zA1 THR 696 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 2r1zA1 ALA 697 H 0.03 0.57 -0.08 -0.55 8.40 8.38 2r1zA1 ALA 697 HA 0.04 0.03 0.45 -0.75 4.34 4.11 2r1zA1 ALA 697 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 2r1zA1 GLY 698 H 0.11 0.49 -0.37 -0.55 8.43 8.11 2r1zA1 GLY 698 HA2 -0.03 0.12 0.62 -0.51 4.01 4.21 2r1zA1 GLY 698 HA3 0.13 -0.03 0.31 -0.51 4.01 3.90 2r1zA1 GLY 699 H 0.09 0.43 -0.54 -0.55 8.43 7.86 2r1zA1 GLY 699 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 2r1zA1 GLY 699 HA3 0.08 -0.06 0.30 -0.51 4.01 3.82 2r1zA1 GLY 700 H 0.21 0.37 -0.29 -0.55 8.43 8.18 2r1zA1 GLY 700 HA2 0.18 0.28 0.63 -0.51 4.01 4.58 2r1zA1 GLY 700 HA3 0.34 -0.10 0.18 -0.51 4.01 3.93 2r1zA1 GLN 701 H 0.09 0.60 0.34 -0.55 8.47 8.96 2r1zA1 GLN 701 HA 0.09 0.15 0.92 -0.75 4.36 4.77 2r1zA1 GLN 701 HB2 -0.16 0.03 0.09 -0.04 2.15 2.07 2r1zA1 GLN 701 HB3 0.18 -0.01 -0.07 -0.04 2.02 2.08 2r1zA1 GLN 701 HG2 0.02 0.12 -0.22 -0.04 2.40 2.28 2r1zA1 GLN 701 HG3 -0.13 0.03 -0.10 -0.04 2.39 2.15 2r1zA1 GLN 701 HE21 0.09 -0.05 -0.00 -0.04 6.97 6.97 2r1zA1 GLN 701 HE22 0.07 0.04 0.01 -0.04 7.69 7.77 2r1zA1 ILE 702 H 0.11 0.16 0.12 -0.55 8.25 8.09 2r1zA1 ILE 702 HA 0.18 0.20 0.82 -0.75 4.18 4.63 2r1zA1 ILE 702 HB 0.07 -0.03 0.13 -0.04 1.89 2.01 2r1zA1 ILE 702 HG12 0.04 0.00 -0.10 -0.04 1.49 1.39 2r1zA1 ILE 702 HG13 -0.00 -0.03 0.01 -0.04 1.21 1.15 2r1zA1 ILE 702 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2r1zA1 ILE 702 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 2r1zA1 LEU 703 H 0.24 0.78 0.32 -0.55 8.37 9.16 2r1zA1 LEU 703 HA 0.17 0.07 0.76 -0.75 4.35 4.61 2r1zA1 LEU 703 HB2 0.33 -0.02 -0.07 -0.04 1.64 1.84 2r1zA1 LEU 703 HB3 0.17 0.08 0.00 -0.04 1.64 1.85 2r1zA1 LEU 703 HG 0.28 -0.04 -0.15 -0.04 1.64 1.68 2r1zA1 LEU 703 HD13 0.11 0.01 -0.15 -0.04 0.93 0.86 2r1zA1 LEU 703 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 2r1zA1 SER 704 H 0.13 0.16 0.14 -0.55 8.46 8.35 2r1zA1 SER 704 HA 0.15 0.15 0.69 -0.75 4.49 4.74 2r1zA1 SER 704 HB2 0.09 -0.01 0.09 -0.04 3.95 4.08 2r1zA1 SER 704 HB3 0.08 0.03 0.05 -0.04 3.93 4.05 2r1zA1 ARG 705 H 0.14 0.11 -0.10 -0.55 8.46 8.06 2r1zA1 ARG 705 HA 0.10 0.16 0.84 -0.75 4.34 4.68 2r1zA1 ARG 705 HB2 -0.03 0.05 -0.14 -0.04 1.90 1.74 2r1zA1 ARG 705 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 2r1zA1 ARG 705 HG2 0.06 -0.09 -0.41 -0.04 1.67 1.20 2r1zA1 ARG 705 HG3 0.03 -0.01 -0.04 -0.04 1.67 1.62 2r1zA1 ARG 705 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2r1zA1 ARG 705 HD3 0.02 0.02 -0.06 -0.04 3.22 3.17 2r1zA1 LYS 706 H -0.33 0.10 0.05 -0.55 8.42 7.68 2r1zA1 LYS 706 HA -1.37 0.09 0.33 -0.75 4.32 2.62 2r1zA1 LYS 706 HB2 -0.46 -0.02 0.07 -0.04 1.87 1.41 2r1zA1 LYS 706 HB3 -0.20 -0.05 0.05 -0.04 1.79 1.55 2r1zA1 LYS 706 HG2 -0.14 0.11 -0.26 -0.04 1.46 1.13 2r1zA1 LYS 706 HG3 -0.24 0.02 -0.02 -0.04 1.46 1.19 2r1zA1 LYS 706 HD2 0.30 -0.03 -0.04 -0.04 1.69 1.88 2r1zA1 LYS 706 HD3 0.06 -0.05 -0.04 -0.04 1.68 1.61 2r1zA1 LYS 706 HE2 0.00 0.04 -0.06 -0.04 2.99 2.93 2r1zA1 LYS 706 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.93 2r1zA1 PRO 707 HA -0.10 0.01 0.40 -0.51 4.44 4.24 2r1zA1 PRO 707 HB2 -0.08 0.02 -0.14 -0.04 2.28 2.03 2r1zA1 PRO 707 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.95 2r1zA1 PRO 707 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.95 2r1zA1 PRO 707 HG3 0.03 0.04 -0.08 -0.04 2.03 1.97 2r1zA1 PRO 707 HD2 -0.25 0.02 0.15 -0.04 3.68 3.56 2r1zA1 PRO 707 HD3 -0.11 0.21 0.14 -0.04 3.65 3.84 2r1zA1 LYS 708 H -0.08 0.13 0.08 -0.55 8.42 7.99 2r1zA1 LYS 708 HA -0.07 0.19 0.57 -0.75 4.32 4.25 2r1zA1 LYS 708 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.90 2r1zA1 LYS 708 HB3 -0.05 -0.13 0.04 -0.04 1.79 1.61 2r1zA1 LYS 708 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.34 2r1zA1 LYS 708 HG3 -0.06 0.15 -0.10 -0.04 1.46 1.41 2r1zA1 LYS 708 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 2r1zA1 LYS 708 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.59 2r1zA1 LYS 708 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 2r1zA1 LYS 708 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2r1zA1 PRO 709 HA -0.10 0.06 0.18 -0.51 4.44 4.07 2r1zA1 PRO 709 HB2 -0.10 -0.04 -0.22 -0.04 2.28 1.87 2r1zA1 PRO 709 HB3 -0.12 0.22 0.03 -0.04 2.02 2.11 2r1zA1 PRO 709 HG2 -0.07 -0.06 0.04 -0.04 2.03 1.89 2r1zA1 PRO 709 HG3 -0.09 0.09 0.03 -0.04 2.03 2.03 2r1zA1 PRO 709 HD2 -0.07 0.01 0.22 -0.04 3.68 3.80 2r1zA1 PRO 709 HD3 -0.08 0.46 0.25 -0.04 3.65 4.23 2r1zA1 ASP 710 H -0.06 0.08 -0.24 -0.55 8.40 7.64 2r1zA1 ASP 710 HA -0.05 0.18 0.62 -0.75 4.63 4.63 2r1zA1 ASP 710 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 2r1zA1 ASP 710 HB3 -0.05 0.01 0.01 -0.04 2.70 2.63 2r1zA1 SER 711 H -0.05 0.36 -0.32 -0.55 8.46 7.89 2r1zA1 SER 711 HA -0.03 0.18 0.78 -0.75 4.49 4.66 2r1zA1 SER 711 HB2 -0.03 0.00 0.11 -0.04 3.95 3.98 2r1zA1 SER 711 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.88 2r1zA1 ASP 712 H -0.03 0.21 0.17 -0.55 8.40 8.21 2r1zA1 ASP 712 HA -0.03 0.08 0.47 -0.75 4.63 4.39 2r1zA1 ASP 712 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 2r1zA1 ASP 712 HB3 -0.02 0.05 0.12 -0.04 2.70 2.81 2r1zA1 VAL 713 H -0.04 0.02 -0.50 -0.55 8.24 7.17 2r1zA1 VAL 713 HA -0.04 0.12 0.47 -0.75 4.13 3.94 2r1zA1 VAL 713 HB -0.05 0.02 -0.04 -0.04 2.12 2.01 2r1zA1 VAL 713 HG13 -0.04 0.02 0.05 -0.04 0.97 0.95 2r1zA1 VAL 713 HG23 -0.03 -0.02 0.00 -0.04 0.95 0.87 2r1zA1 THR 714 H -0.05 0.10 -0.43 -0.55 8.28 7.34 2r1zA1 THR 714 HA -0.10 0.19 0.79 -0.75 4.39 4.52 2r1zA1 THR 714 HB -0.07 0.22 0.04 -0.04 4.32 4.47 2r1zA1 THR 714 HG23 -0.10 -0.02 -0.24 -0.04 1.22 0.82 2r1zA1 GLN 715 H -0.05 0.13 0.14 -0.55 8.47 8.15 2r1zA1 GLN 715 HA -0.03 0.16 0.49 -0.75 4.36 4.22 2r1zA1 GLN 715 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 2r1zA1 GLN 715 HB3 -0.03 0.03 0.09 -0.04 2.02 2.08 2r1zA1 GLN 715 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 2r1zA1 GLN 715 HG3 -0.06 0.09 0.02 -0.04 2.39 2.40 2r1zA1 GLN 715 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 2r1zA1 GLN 715 HE22 -0.04 -0.05 -0.15 -0.04 7.69 7.42 2r1zA1 THR 716 H -0.03 0.03 -0.26 -0.55 8.28 7.46 2r1zA1 THR 716 HA -0.01 0.17 0.60 -0.75 4.39 4.40 2r1zA1 THR 716 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 2r1zA1 THR 716 HG23 -0.02 -0.04 0.02 -0.04 1.22 1.14 2r1zA1 ILE 717 H -0.03 0.08 -0.37 -0.55 8.25 7.38 2r1zA1 ILE 717 HA 0.00 -0.04 0.45 -0.75 4.18 3.84 2r1zA1 ILE 717 HB -0.06 0.20 0.10 -0.04 1.89 2.09 2r1zA1 ILE 717 HG12 -0.11 0.03 0.00 -0.04 1.49 1.37 2r1zA1 ILE 717 HG13 -0.25 -0.00 0.02 -0.04 1.21 0.94 2r1zA1 ILE 717 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 2r1zA1 ILE 717 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 2r1zA1 ASN 718 H 0.06 0.03 0.17 -0.55 8.53 8.24 2r1zA1 ASN 718 HA 0.05 0.27 0.69 -0.75 4.76 5.02 2r1zA1 ASN 718 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 2r1zA1 ASN 718 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 2r1zA1 ASN 718 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 2r1zA1 ASN 718 HD22 0.02 0.03 0.03 -0.04 7.74 7.79 2r1zA1 THR 719 H 0.13 -0.00 -0.17 -0.55 8.28 7.69 2r1zA1 THR 719 HA 0.12 0.04 0.35 -0.75 4.39 4.15 2r1zA1 THR 719 HB 0.15 0.02 0.15 -0.04 4.32 4.59 2r1zA1 THR 719 HG23 0.23 -0.05 0.01 -0.04 1.22 1.37 2r1zA1 VAL 720 H 0.12 0.12 0.24 -0.55 8.24 8.17 2r1zA1 VAL 720 HA 0.16 0.40 0.83 -0.75 4.13 4.76 2r1zA1 VAL 720 HB 0.10 -0.11 0.07 -0.04 2.12 2.14 2r1zA1 VAL 720 HG13 0.11 -0.02 -0.21 -0.04 0.97 0.80 2r1zA1 VAL 720 HG23 0.13 0.02 -0.09 -0.04 0.95 0.97 2r1zA1 ALA 721 H 0.14 0.63 0.20 -0.55 8.40 8.83 2r1zA1 ALA 721 HA 0.15 0.33 0.88 -0.75 4.34 4.96 2r1zA1 ALA 721 HB3 0.18 0.00 -0.01 -0.04 1.41 1.54 2r1zA1 TYR 722 H 0.19 0.27 0.07 -0.55 8.29 8.26 2r1zA1 TYR 722 HA -0.04 0.03 0.27 -0.75 4.56 4.06 2r1zA1 TYR 722 HB2 -0.07 -0.03 0.09 -0.04 3.06 3.02 2r1zA1 TYR 722 HB3 -0.19 0.07 0.06 -0.04 2.98 2.88 2r1zA1 TYR 722 HD2 -0.70 0.02 -0.11 -0.04 7.15 6.32 2r1zA1 TYR 722 HE2 -0.15 -0.02 -0.03 -0.04 6.85 6.61 2r1zA1 HIS 723 H 0.14 0.14 -0.31 -0.55 8.41 7.84 2r1zA1 HIS 723 HA -0.15 0.15 0.43 -0.75 4.63 4.32 2r1zA1 HIS 723 HB2 -0.11 0.20 0.03 -0.04 3.26 3.34 2r1zA1 HIS 723 HB3 -0.21 -0.17 0.08 -0.04 3.20 2.86 2r1zA1 HIS 723 HD2 0.00 0.17 -0.18 -0.04 6.97 6.93 2r1zA1 HIS 723 HE1 0.30 -0.03 -0.10 -0.04 7.75 7.88 2r1zA1 ALA 724 H 0.02 0.43 -0.45 -0.55 8.40 7.85 2r1zA1 ALA 724 HA 0.03 0.02 0.60 -0.75 4.34 4.23 2r1zA1 ALA 724 HB3 0.06 -0.01 -0.20 -0.04 1.41 1.22 2r1zA1 ARG 725 H 0.00 0.06 0.13 -0.55 8.46 8.10 2r1zA1 ARG 725 HA -0.03 0.17 0.39 -0.75 4.34 4.13 2r1zA1 ARG 725 HB2 0.01 -0.16 0.08 -0.04 1.90 1.78 2r1zA1 ARG 725 HB3 -0.00 -0.00 0.09 -0.04 1.80 1.84 2r1zA1 ARG 725 HG2 -0.01 0.12 0.07 -0.04 1.67 1.81 2r1zA1 ARG 725 HG3 -0.00 0.06 0.13 -0.04 1.67 1.81 2r1zA1 ARG 725 HD2 0.00 -0.10 0.04 -0.04 3.22 3.12 2r1zA1 ARG 725 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 2r1zA1 PRO 726 HA -0.01 0.17 0.36 -0.51 4.44 4.44 2r1zA1 PRO 726 HB2 0.01 -0.05 0.04 -0.04 2.28 2.23 2r1zA1 PRO 726 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2r1zA1 PRO 726 HG2 -0.01 0.00 0.09 -0.04 2.03 2.06 2r1zA1 PRO 726 HG3 -0.03 0.11 0.11 -0.04 2.03 2.17 2r1zA1 PRO 726 HD2 -0.01 0.02 0.19 -0.04 3.68 3.83 2r1zA1 PRO 726 HD3 -0.03 0.22 0.21 -0.04 3.65 4.00 2r1zA1 ASP 727 H 0.02 0.03 -0.29 -0.55 8.40 7.61 2r1zA1 ASP 727 HA 0.07 0.31 0.92 -0.75 4.63 5.18 2r1zA1 ASP 727 HB2 0.03 -0.05 0.02 -0.04 2.71 2.67 2r1zA1 ASP 727 HB3 0.05 -0.03 0.17 -0.04 2.70 2.85 2r1zA1 SER 728 H 0.04 0.58 -0.23 -0.55 8.46 8.31 2r1zA1 SER 728 HA 0.05 0.05 0.63 -0.75 4.49 4.48 2r1zA1 SER 728 HB2 0.02 0.00 0.07 -0.04 3.95 3.99 2r1zA1 SER 728 HB3 0.03 0.09 0.00 -0.04 3.93 4.01 2r1zA1 ASP 729 H 0.10 0.13 0.18 -0.55 8.40 8.25 2r1zA1 ASP 729 HA -0.45 0.17 0.59 -0.75 4.63 4.19 2r1zA1 ASP 729 HB2 0.31 -0.05 0.09 -0.04 2.71 3.02 2r1zA1 ASP 729 HB3 -0.20 0.07 0.06 -0.04 2.70 2.59 2r1zA1 GLN 730 H 0.07 -0.06 -0.24 -0.55 8.47 7.69 2r1zA1 GLN 730 HA 0.23 0.39 0.43 -0.75 4.36 4.65 2r1zA1 GLN 730 HB2 0.00 -0.11 0.00 -0.04 2.15 2.00 2r1zA1 GLN 730 HB3 0.09 0.10 -0.03 -0.04 2.02 2.15 2r1zA1 GLN 730 HG2 -0.47 0.16 -0.00 -0.04 2.40 2.05 2r1zA1 GLN 730 HG3 -0.48 -0.17 -0.00 -0.04 2.39 1.70 2r1zA1 GLN 730 HE21 0.20 0.43 -0.16 -0.04 6.97 7.40 2r1zA1 GLN 730 HE22 0.14 0.02 -0.11 -0.04 7.69 7.70 2r1zA1 ARG 731 H -0.00 0.24 -0.51 -0.55 8.46 7.64 2r1zA1 ARG 731 HA 0.09 0.14 0.46 -0.75 4.34 4.28 2r1zA1 ARG 731 HB2 0.28 -0.01 -0.02 -0.04 1.90 2.11 2r1zA1 ARG 731 HB3 0.16 -0.01 -0.02 -0.04 1.80 1.89 2r1zA1 ARG 731 HG2 0.07 -0.13 -0.05 -0.04 1.67 1.52 2r1zA1 ARG 731 HG3 0.11 0.03 -0.05 -0.04 1.67 1.73 2r1zA1 ARG 731 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.10 2r1zA1 ARG 731 HD3 0.01 0.16 -0.34 -0.04 3.22 3.01 2r1zA1 PHE 732 H -0.33 0.16 -0.29 -0.55 8.34 7.33 2r1zA1 PHE 732 HA 0.09 0.31 0.91 -0.75 4.62 5.18 2r1zA1 PHE 732 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 2r1zA1 PHE 732 HB3 0.05 -0.01 -0.13 -0.04 3.06 2.93 2r1zA1 PHE 732 HD2 0.03 0.00 -0.15 -0.04 7.28 7.12 2r1zA1 PHE 732 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2r1zA1 PHE 732 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.20 2r1zA1 CYS 733 H -0.34 0.56 0.15 -0.55 8.50 8.32 2r1zA1 CYS 733 HA -0.04 0.10 0.91 -0.75 4.58 4.79 2r1zA1 CYS 733 HB2 -0.05 -0.10 0.04 -0.04 2.97 2.81 2r1zA1 CYS 733 HB3 -0.43 0.02 -0.02 -0.04 2.97 2.50 2r1zA1 THR 734 H 0.06 0.19 0.01 -0.55 8.28 7.98 2r1zA1 THR 734 HA 0.15 0.20 0.69 -0.75 4.39 4.67 2r1zA1 THR 734 HB 0.22 -0.05 -0.04 -0.04 4.32 4.42 2r1zA1 THR 734 HG23 0.17 0.05 -0.52 -0.04 1.22 0.87 2r1zA1 GLN 735 H -0.09 0.42 0.10 -0.55 8.47 8.36 2r1zA1 GLN 735 HA 0.07 0.19 0.98 -0.75 4.36 4.86 2r1zA1 GLN 735 HB2 -0.10 0.11 -0.02 -0.04 2.15 2.10 2r1zA1 GLN 735 HB3 -0.03 -0.06 -0.06 -0.04 2.02 1.83 2r1zA1 GLN 735 HG2 -0.10 -0.03 -0.05 -0.04 2.40 2.18 2r1zA1 GLN 735 HG3 0.02 -0.01 -0.16 -0.04 2.39 2.19 2r1zA1 GLN 735 HE21 -0.11 0.24 0.07 -0.04 6.97 7.14 2r1zA1 GLN 735 HE22 -0.06 0.01 0.02 -0.04 7.69 7.62 2r1zA1 TYR 736 H 0.09 0.42 0.31 -0.55 8.29 8.55 2r1zA1 TYR 736 HA 0.11 0.23 1.03 -0.75 4.56 5.18 2r1zA1 TYR 736 HB2 -0.23 0.01 0.10 -0.04 3.06 2.90 2r1zA1 TYR 736 HB3 0.12 -0.05 -0.16 -0.04 2.98 2.86 2r1zA1 TYR 736 HD2 -0.46 0.07 -0.17 -0.04 7.15 6.54 2r1zA1 TYR 736 HE2 -0.46 0.02 -0.13 -0.04 6.85 6.24 2r1zA1 ILE 737 H 0.19 0.92 0.39 -0.55 8.25 9.21 2r1zA1 ILE 737 HA 0.38 0.16 0.96 -0.75 4.18 4.92 2r1zA1 ILE 737 HB 0.13 0.05 0.28 -0.04 1.89 2.31 2r1zA1 ILE 737 HG12 0.26 -0.05 0.03 -0.04 1.49 1.69 2r1zA1 ILE 737 HG13 0.12 -0.01 -0.11 -0.04 1.21 1.17 2r1zA1 ILE 737 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.96 2r1zA1 ILE 737 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.78 2r1zA1 ILE 738 H 0.33 0.73 0.31 -0.55 8.25 9.08 2r1zA1 ILE 738 HA 0.20 0.41 0.94 -0.75 4.18 4.98 2r1zA1 ILE 738 HB 0.12 -0.06 0.04 -0.04 1.89 1.95 2r1zA1 ILE 738 HG12 0.35 0.03 -0.22 -0.04 1.49 1.61 2r1zA1 ILE 738 HG13 0.03 -0.03 -0.14 -0.04 1.21 1.03 2r1zA1 ILE 738 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.74 2r1zA1 ILE 738 HD13 0.42 0.03 -0.23 -0.04 0.88 1.06 2r1zA1 TYR 739 H -0.10 0.46 0.28 -0.55 8.29 8.38 2r1zA1 TYR 739 HA 0.27 0.34 0.88 -0.75 4.56 5.29 2r1zA1 TYR 739 HB2 0.15 0.03 0.03 -0.04 3.06 3.23 2r1zA1 TYR 739 HB3 0.05 0.03 -0.14 -0.04 2.98 2.88 2r1zA1 TYR 739 HD2 0.02 0.12 -0.30 -0.04 7.15 6.94 2r1zA1 TYR 739 HE2 -0.00 0.01 -0.29 -0.04 6.85 6.53 2r1zA1 GLU 740 H -0.01 0.33 0.19 -0.55 8.60 8.56 2r1zA1 GLU 740 HA 0.23 -0.12 0.71 -0.75 4.29 4.35 2r1zA1 GLU 740 HB2 -0.05 -0.03 0.21 -0.04 2.09 2.18 2r1zA1 GLU 740 HB3 -0.11 0.20 0.31 -0.04 1.99 2.36 2r1zA1 GLU 740 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 2r1zA1 GLU 740 HG3 0.15 0.21 -0.23 -0.04 2.34 2.42 2r1zA1 ASP 741 H 0.14 -0.04 0.20 -0.55 8.40 8.16 2r1zA1 ASP 741 HA 0.19 0.14 0.21 -0.75 4.63 4.41 2r1zA1 ASP 741 HB2 0.11 0.01 0.09 -0.04 2.71 2.87 2r1zA1 ASP 741 HB3 0.10 0.11 0.10 -0.04 2.70 2.97 2r1zA1 ARG 749 HA -0.04 -0.10 0.26 -0.75 4.34 3.70 2r1zA1 ARG 749 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 2r1zA1 ARG 749 HB3 -0.08 0.00 -0.08 -0.04 1.80 1.60 2r1zA1 ARG 749 HG2 -0.10 0.29 0.03 -0.04 1.67 1.85 2r1zA1 ARG 749 HG3 -0.06 -0.07 0.09 -0.04 1.67 1.59 2r1zA1 ARG 749 HD2 -0.06 -0.04 0.03 -0.04 3.22 3.12 2r1zA1 ARG 749 HD3 -0.08 0.00 0.05 -0.04 3.22 3.15 2r1zA1 VAL 750 H -0.01 0.08 0.14 -0.55 8.24 7.90 2r1zA1 VAL 750 HA 0.03 0.15 0.61 -0.75 4.13 4.16 2r1zA1 VAL 750 HB 0.11 -0.04 0.12 -0.04 2.12 2.27 2r1zA1 VAL 750 HG13 0.22 0.06 0.08 -0.04 0.97 1.29 2r1zA1 VAL 750 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 2r1zA1 ARG 751 H -0.11 0.10 -0.07 -0.55 8.46 7.82 2r1zA1 ARG 751 HA -0.33 0.31 0.82 -0.75 4.34 4.39 2r1zA1 ARG 751 HB2 -1.09 -0.03 -0.20 -0.04 1.90 0.54 2r1zA1 ARG 751 HB3 -0.52 -0.10 -0.03 -0.04 1.80 1.11 2r1zA1 ARG 751 HG2 -0.63 -0.02 -0.43 -0.04 1.67 0.55 2r1zA1 ARG 751 HG3 -1.27 0.06 -0.40 -0.04 1.67 0.01 2r1zA1 ARG 751 HD2 -0.96 0.17 -0.12 -0.04 3.22 2.27 2r1zA1 ARG 751 HD3 -2.60 -0.09 -0.15 -0.04 3.22 0.34 2r1zA1 GLN 752 H -0.28 0.73 0.15 -0.55 8.47 8.52 2r1zA1 GLN 752 HA -0.18 0.09 0.68 -0.75 4.36 4.20 2r1zA1 GLN 752 HB2 -0.14 -0.01 0.09 -0.04 2.15 2.06 2r1zA1 GLN 752 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 2r1zA1 GLN 752 HG2 -0.11 0.06 -0.07 -0.04 2.40 2.23 2r1zA1 GLN 752 HG3 -0.13 0.01 -0.42 -0.04 2.39 1.81 2r1zA1 GLN 752 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.80 2r1zA1 GLN 752 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.55 2r1zA1 GLY 753 H -0.16 0.12 0.03 -0.55 8.43 7.87 2r1zA1 GLY 753 HA2 -0.13 0.05 0.31 -0.51 4.01 3.72 2r1zA1 GLY 753 HA3 -0.13 0.07 0.50 -0.51 4.01 3.94 2r1zA1 LYS 754 H -0.14 0.15 0.18 -0.55 8.42 8.06 2r1zA1 LYS 754 HA -0.24 0.13 0.51 -0.75 4.32 3.97 2r1zA1 LYS 754 HB2 -0.10 -0.01 0.06 -0.04 1.87 1.78 2r1zA1 LYS 754 HB3 -0.07 -0.07 0.24 -0.04 1.79 1.84 2r1zA1 LYS 754 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2r1zA1 LYS 754 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.34 2r1zA1 LYS 754 HD2 -0.01 0.08 0.13 -0.04 1.69 1.85 2r1zA1 LYS 754 HD3 0.04 0.03 0.16 -0.04 1.68 1.87 2r1zA1 LYS 754 HE2 0.17 -0.02 0.03 -0.04 2.99 3.13 2r1zA1 LYS 754 HE3 0.04 -0.06 0.08 -0.04 2.99 3.01 2r1zA1 VAL 755 H -0.30 0.46 -0.47 -0.55 8.24 7.38 2r1zA1 VAL 755 HA -0.26 0.38 1.14 -0.75 4.13 4.63 2r1zA1 VAL 755 HB -0.10 -0.04 -0.18 -0.04 2.12 1.75 2r1zA1 VAL 755 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.66 2r1zA1 VAL 755 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.65 2r1zA1 TRP 756 H -0.12 0.74 0.38 -0.55 7.97 8.42 2r1zA1 TRP 756 HA -0.17 0.22 1.00 -0.75 4.62 4.91 2r1zA1 TRP 756 HB2 -0.38 -0.07 0.03 -0.04 3.23 2.78 2r1zA1 TRP 756 HB3 -0.22 0.05 0.04 -0.04 3.23 3.06 2r1zA1 TRP 756 HD1 -1.05 0.16 -0.09 -0.04 7.22 6.19 2r1zA1 TRP 756 HE1 -0.31 0.60 0.00 -0.04 10.20 10.45 2r1zA1 TRP 756 HE3 -0.16 0.17 -0.12 -0.04 7.59 7.45 2r1zA1 TRP 756 HZ2 -0.18 -0.11 -0.26 -0.04 7.44 6.85 2r1zA1 TRP 756 HZ3 -0.09 -0.03 -0.16 -0.04 7.13 6.81 2r1zA1 TRP 756 HH2 -0.09 -0.11 -0.03 -0.04 7.19 6.92 2r1zA1 LYS 757 H 0.12 0.68 0.33 -0.55 8.42 8.99 2r1zA1 LYS 757 HA 0.16 0.20 0.96 -0.75 4.32 4.89 2r1zA1 LYS 757 HB2 0.03 0.04 0.17 -0.04 1.87 2.08 2r1zA1 LYS 757 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 2r1zA1 LYS 757 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 2r1zA1 LYS 757 HG3 -0.04 0.02 -0.20 -0.04 1.46 1.20 2r1zA1 LYS 757 HD2 -0.24 -0.06 -0.05 -0.04 1.69 1.29 2r1zA1 LYS 757 HD3 -0.17 -0.07 -0.07 -0.04 1.68 1.34 2r1zA1 LYS 757 HE2 -0.10 0.22 0.07 -0.04 2.99 3.14 2r1zA1 LYS 757 HE3 -0.15 -0.09 -0.02 -0.04 2.99 2.70 2r1zA1 ALA 758 H 0.18 0.71 0.30 -0.55 8.40 9.04 2r1zA1 ALA 758 HA -0.08 0.19 0.92 -0.75 4.34 4.62 2r1zA1 ALA 758 HB3 -0.48 -0.00 -0.09 -0.04 1.41 0.80 2r1zA1 PRO 759 HA -0.93 0.35 0.72 -0.51 4.44 4.07 2r1zA1 PRO 759 HB2 -0.04 -0.23 0.14 -0.04 2.28 2.11 2r1zA1 PRO 759 HB3 -0.25 0.10 0.14 -0.04 2.02 1.96 2r1zA1 PRO 759 HG2 0.10 -0.16 0.11 -0.04 2.03 2.04 2r1zA1 PRO 759 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 2r1zA1 PRO 759 HD2 -0.05 0.15 0.27 -0.04 3.68 4.00 2r1zA1 PRO 759 HD3 -0.00 0.24 0.20 -0.04 3.65 4.05 2r1zA1 SER 760 H 0.00 0.37 0.37 -0.55 8.46 8.66 2r1zA1 SER 760 HA 0.10 0.13 0.42 -0.75 4.49 4.39 2r1zA1 SER 760 HB2 -0.01 0.03 0.05 -0.04 3.95 3.97 2r1zA1 SER 760 HB3 0.28 0.10 -0.01 -0.04 3.93 4.25 2r1zA1 SER 761 H 0.09 0.04 -0.16 -0.55 8.46 7.89 2r1zA1 SER 761 HA -0.02 0.07 0.45 -0.75 4.49 4.24 2r1zA1 SER 761 HB2 0.08 0.08 0.01 -0.04 3.95 4.08 2r1zA1 SER 761 HB3 0.14 -0.01 0.09 -0.04 3.93 4.11 2r1zA1 TRP 762 H 0.25 0.23 -0.31 -0.55 7.97 7.59 2r1zA1 TRP 762 HA -0.04 0.08 0.44 -0.75 4.62 4.34 2r1zA1 TRP 762 HB2 -0.03 -0.01 0.07 -0.04 3.23 3.23 2r1zA1 TRP 762 HB3 -0.03 0.19 0.09 -0.04 3.23 3.44 2r1zA1 TRP 762 HD1 -0.06 0.01 -0.08 -0.04 7.22 7.05 2r1zA1 TRP 762 HE1 -0.12 0.43 -0.21 -0.04 10.20 10.26 2r1zA1 TRP 762 HE3 0.04 -0.03 -0.17 -0.04 7.59 7.39 2r1zA1 TRP 762 HZ2 -0.19 0.08 -0.12 -0.04 7.44 7.17 2r1zA1 TRP 762 HZ3 -0.03 -0.02 -0.15 -0.04 7.13 6.89 2r1zA1 TRP 762 HH2 -1.02 0.06 -0.14 -0.04 7.19 6.05 2r1zA1 PHE 763 H 0.36 0.28 -0.18 -0.55 8.34 8.24 2r1zA1 PHE 763 HA -0.85 0.10 0.36 -0.75 4.62 3.48 2r1zA1 PHE 763 HB2 0.08 0.03 0.01 -0.04 3.15 3.24 2r1zA1 PHE 763 HB3 -0.15 0.06 0.11 -0.04 3.06 3.04 2r1zA1 PHE 763 HD2 -0.40 0.01 -0.16 -0.04 7.28 6.69 2r1zA1 PHE 763 HE2 -1.25 0.01 -0.13 -0.04 7.38 5.96 2r1zA1 PHE 763 HZ -0.54 0.00 -0.32 -0.04 7.32 6.42 2r1zA1 ILE 764 H -0.10 0.52 -0.14 -0.55 8.25 7.98 2r1zA1 ILE 764 HA -0.26 0.03 0.42 -0.75 4.18 3.61 2r1zA1 ILE 764 HB -0.17 0.07 0.10 -0.04 1.89 1.85 2r1zA1 ILE 764 HG12 -0.40 0.19 0.01 -0.04 1.49 1.25 2r1zA1 ILE 764 HG13 -0.55 -0.05 -0.04 -0.04 1.21 0.53 2r1zA1 ILE 764 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2r1zA1 ILE 764 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 2r1zA1 ASP 765 H -0.20 0.49 -0.20 -0.55 8.40 7.94 2r1zA1 ASP 765 HA -0.15 -0.03 0.44 -0.75 4.63 4.14 2r1zA1 ASP 765 HB2 -0.18 0.11 0.18 -0.04 2.71 2.78 2r1zA1 ASP 765 HB3 -0.14 -0.02 -0.01 -0.04 2.70 2.49 2r1zA1 CYS 766 H -0.61 0.50 -0.24 -0.55 8.50 7.61 2r1zA1 CYS 766 HA -0.43 0.08 0.57 -0.75 4.58 4.05 2r1zA1 CYS 766 HB2 -0.81 0.17 0.18 -0.04 2.97 2.47 2r1zA1 CYS 766 HB3 -0.50 0.02 -0.02 -0.04 2.97 2.43 2r1zA1 VAL 767 H -0.46 0.37 -0.14 -0.55 8.24 7.45 2r1zA1 VAL 767 HA -0.34 0.08 0.40 -0.75 4.13 3.51 2r1zA1 VAL 767 HB -0.26 0.05 0.13 -0.04 2.12 1.99 2r1zA1 VAL 767 HG13 -0.16 -0.03 -0.09 -0.04 0.97 0.65 2r1zA1 VAL 767 HG23 -0.45 0.05 -0.02 -0.04 0.95 0.50 2r1zA1 MET 768 H -0.20 0.51 -0.10 -0.55 8.47 8.13 2r1zA1 MET 768 HA -0.10 -0.01 0.22 -0.75 4.52 3.87 2r1zA1 MET 768 HB2 -0.11 0.10 0.05 -0.04 2.15 2.15 2r1zA1 MET 768 HB3 -0.07 -0.07 -0.06 -0.04 2.03 1.79 2r1zA1 MET 768 HG2 -0.13 0.25 0.05 -0.04 2.63 2.77 2r1zA1 MET 768 HG3 -0.08 -0.08 -0.11 -0.04 2.56 2.25 2r1zA1 MET 768 HE3 -0.08 0.01 -0.13 -0.04 2.10 1.85 2r1zA1 SER 769 H -0.16 0.42 -0.36 -0.55 8.46 7.82 2r1zA1 SER 769 HA -0.06 -0.03 0.61 -0.75 4.49 4.26 2r1zA1 SER 769 HB2 -0.17 0.17 0.10 -0.04 3.95 4.01 2r1zA1 SER 769 HB3 -0.09 -0.05 -0.01 -0.04 3.93 3.73 2r1zA1 PHE 770 H -0.09 0.33 -0.48 -0.55 8.34 7.55 2r1zA1 PHE 770 HA -0.33 0.04 0.30 -0.75 4.62 3.88 2r1zA1 PHE 770 HB2 -0.20 0.00 -0.00 -0.04 3.15 2.91 2r1zA1 PHE 770 HB3 -0.17 0.02 0.26 -0.04 3.06 3.13 2r1zA1 PHE 770 HD2 -0.24 -0.02 -0.02 -0.04 7.28 6.96 2r1zA1 PHE 770 HE2 -0.21 -0.01 -0.02 -0.04 7.38 7.11 2r1zA1 PHE 770 HZ -0.28 0.08 -0.02 -0.04 7.32 7.06 2r1zA1 GLU 771 H -0.34 0.54 0.03 -0.55 8.60 8.29 2r1zA1 GLU 771 HA -0.27 0.20 0.64 -0.75 4.29 4.10 2r1zA1 GLU 771 HB2 -0.16 -0.10 -0.13 -0.04 2.09 1.66 2r1zA1 GLU 771 HB3 -0.11 -0.02 -0.21 -0.04 1.99 1.60 2r1zA1 GLU 771 HG2 -0.06 0.08 -0.04 -0.04 2.34 2.28 2r1zA1 GLU 771 HG3 -0.07 0.25 -0.50 -0.04 2.34 1.98 2r1zA1 LEU 772 H -0.15 0.37 0.01 -0.55 8.37 8.05 2r1zA1 LEU 772 HA -0.14 0.06 0.68 -0.75 4.35 4.19 2r1zA1 LEU 772 HB2 -0.02 0.10 -0.13 -0.04 1.64 1.55 2r1zA1 LEU 772 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 2r1zA1 LEU 772 HG 0.20 -0.07 -0.15 -0.04 1.64 1.58 2r1zA1 LEU 772 HD13 0.20 0.00 -0.09 -0.04 0.93 1.00 2r1zA1 LEU 772 HD23 0.18 0.04 -0.20 -0.04 0.89 0.87 2r1zA1 LEU 773 H -0.22 0.18 -0.05 -0.55 8.37 7.74 2r1zA1 LEU 773 HA 0.01 0.09 0.25 -0.75 4.35 3.94 2r1zA1 LEU 773 HB2 -0.10 -0.03 0.00 -0.04 1.64 1.47 2r1zA1 LEU 773 HB3 0.07 0.05 -0.00 -0.04 1.64 1.71 2r1zA1 LEU 773 HG -0.20 0.08 -0.17 -0.04 1.64 1.30 2r1zA1 LEU 773 HD13 -0.22 0.01 -0.22 -0.04 0.93 0.46 2r1zA1 LEU 773 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 2r1zA1 PRO 774 HA -0.07 0.05 0.53 -0.51 4.44 4.45 2r1zA1 PRO 774 HB2 0.01 -0.15 0.03 -0.04 2.28 2.13 2r1zA1 PRO 774 HB3 -0.02 -0.05 0.17 -0.04 2.02 2.08 2r1zA1 PRO 774 HG2 0.01 0.06 0.09 -0.04 2.03 2.16 2r1zA1 PRO 774 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2r1zA1 PRO 774 HD2 0.04 0.11 0.17 -0.04 3.68 3.97 2r1zA1 PRO 774 HD3 0.02 0.21 0.21 -0.04 3.65 4.04 2r1zA1 LEU 775 H -0.36 0.06 0.21 -0.55 8.37 7.73 2r1zA1 LEU 775 HA -0.16 0.21 0.76 -0.75 4.35 4.40 2r1zA1 LEU 775 HB2 -0.91 -0.03 0.05 -0.04 1.64 0.71 2r1zA1 LEU 775 HB3 -0.22 0.06 0.09 -0.04 1.64 1.52 2r1zA1 LEU 775 HG -0.82 0.09 -0.19 -0.04 1.64 0.68 2r1zA1 LEU 775 HD13 -1.00 0.02 -0.09 -0.04 0.93 -0.18 2r1zA1 LEU 775 HD23 -0.97 0.01 0.02 -0.04 0.89 -0.09 2r1zA1 ASP 776 H -0.08 -0.10 0.11 -0.55 8.40 7.79 2r1zA1 ASP 776 HA 0.08 0.19 0.73 -0.75 4.63 4.88 2r1zA1 ASP 776 HB2 0.05 -0.08 0.09 -0.04 2.71 2.73 2r1zA1 ASP 776 HB3 0.07 0.07 0.00 -0.04 2.70 2.80 2r1zA1 SER 777 H 0.01 -0.02 -0.13 -0.55 8.46 7.78 2r1zA1 SER 777 HA 0.02 0.21 0.48 -0.75 4.49 4.45 2r1zA1 SER 777 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2r1zA1 SER 777 HB3 0.02 0.05 0.03 -0.04 3.93 3.99