============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 -0.093 20.758 -9.425 -99.200 -91.000 TRP 18 1.040 -10.201 2.262 7.572 -99.200 -91.000 TRP6 18 1.020 -10.923 1.443 5.479 -99.200 -91.000 PHE 23 1.000 -7.756 -4.579 7.594 -99.200 -91.000 TYR 24 0.840 -14.787 -9.648 5.840 -99.200 -91.000 TYR 26 0.840 -11.217 -11.492 -0.324 -99.200 -91.000 PHE 28 1.000 -10.500 -12.272 -6.324 -99.200 -91.000 TYR 41 0.840 -7.964 -19.084 2.127 -99.200 -91.000 HIS 42 0.900 -6.058 -13.358 -4.175 -99.200 -91.000 PHE 43 1.000 -3.817 -13.118 3.453 -99.200 -91.000 PHE 54 1.000 -16.291 5.355 5.423 -99.200 -91.000 PHE 62 1.000 -19.880 4.586 -4.243 -99.200 -91.000 TYR 64 0.840 -13.991 11.298 3.236 -99.200 -91.000 TYR 69 0.840 -23.024 0.326 -9.014 -99.200 -91.000 TRP 72 1.040 -21.996 -5.564 -16.964 -99.200 -91.000 TRP6 72 1.020 -20.650 -5.580 -15.012 -99.200 -91.000 TYR 79 0.840 -26.345 -16.918 -32.535 -99.200 -91.000 TYR 96 0.840 -21.565 -1.423 -5.011 -99.200 -91.000 TRP 105 1.040 -2.192 7.420 1.170 -99.200 -91.000 TRP6 105 1.020 -0.061 7.400 2.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gudA1 GLU 622 HA 0.02 -0.03 0.14 -0.75 4.29 3.66 3gudA1 GLU 622 HB2 0.16 -0.01 -0.06 -0.04 2.09 2.14 3gudA1 GLU 622 HB3 0.12 -0.02 0.02 -0.04 1.99 2.06 3gudA1 GLU 622 HG2 0.05 0.02 0.01 -0.04 2.34 2.39 3gudA1 GLU 622 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 3gudA1 ARG 623 H 0.06 0.13 0.07 -0.55 8.46 8.17 3gudA1 ARG 623 HA 0.04 0.00 1.06 -0.75 4.34 4.69 3gudA1 ARG 623 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 3gudA1 ARG 623 HB3 0.03 -0.01 0.10 -0.04 1.80 1.89 3gudA1 ARG 623 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 3gudA1 ARG 623 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 3gudA1 ARG 623 HD2 -0.01 0.00 0.60 -0.04 3.22 3.77 3gudA1 ARG 623 HD3 -0.01 -0.05 -0.71 -0.04 3.22 2.40 3gudA1 HIS 624 H 0.12 0.28 0.03 -0.55 8.41 8.30 3gudA1 HIS 624 HA 0.00 0.15 0.63 -0.75 4.63 4.66 3gudA1 HIS 624 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 3gudA1 HIS 624 HB3 0.00 -0.01 0.17 -0.04 3.20 3.32 3gudA1 HIS 624 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 3gudA1 HIS 624 HE1 0.00 0.02 -0.10 -0.04 7.75 7.63 3gudA1 LYS 625 H 0.07 0.01 -0.50 -0.55 8.42 7.44 3gudA1 LYS 625 HA 0.04 0.20 0.76 -0.75 4.32 4.56 3gudA1 LYS 625 HB2 0.01 -0.04 0.03 -0.04 1.87 1.84 3gudA1 LYS 625 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 3gudA1 LYS 625 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 3gudA1 LYS 625 HG3 0.03 -0.10 -0.25 -0.04 1.46 1.10 3gudA1 LYS 625 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.63 3gudA1 LYS 625 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3gudA1 LYS 625 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3gudA1 LYS 625 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3gudA1 THR 626 H 0.01 0.29 0.15 -0.55 8.28 8.18 3gudA1 THR 626 HA 0.01 0.12 0.57 -0.75 4.39 4.34 3gudA1 THR 626 HB 0.01 0.14 -0.17 -0.04 4.32 4.26 3gudA1 THR 626 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 3gudA1 ASP 627 H 0.01 0.16 0.14 -0.55 8.40 8.15 3gudA1 ASP 627 HA 0.01 0.03 0.31 -0.75 4.63 4.23 3gudA1 ASP 627 HB2 0.01 0.07 -0.08 -0.04 2.71 2.67 3gudA1 ASP 627 HB3 0.01 0.01 0.19 -0.04 2.70 2.88 3gudA1 ILE 628 H 0.00 -0.02 -0.34 -0.55 8.25 7.34 3gudA1 ILE 628 HA -0.01 0.13 0.34 -0.75 4.18 3.89 3gudA1 ILE 628 HB -0.00 -0.06 -0.16 -0.04 1.89 1.63 3gudA1 ILE 628 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.43 3gudA1 ILE 628 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.05 3gudA1 ILE 628 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3gudA1 ILE 628 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3gudA1 ALA 629 H -0.02 0.29 0.24 -0.55 8.40 8.37 3gudA1 ALA 629 HA -0.01 0.03 0.44 -0.75 4.34 4.05 3gudA1 ALA 629 HB3 0.00 0.05 -0.07 -0.04 1.41 1.36 3gudA1 PRO 630 HA -0.04 0.07 0.53 -0.51 4.44 4.49 3gudA1 PRO 630 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 3gudA1 PRO 630 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 3gudA1 PRO 630 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 3gudA1 PRO 630 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 3gudA1 PRO 630 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 3gudA1 PRO 630 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 3gudA1 ILE 631 H -0.03 0.11 0.13 -0.55 8.25 7.91 3gudA1 ILE 631 HA -0.01 0.07 0.37 -0.75 4.18 3.86 3gudA1 ILE 631 HB -0.04 0.01 0.14 -0.04 1.89 1.96 3gudA1 ILE 631 HG12 -0.06 0.03 0.01 -0.04 1.49 1.43 3gudA1 ILE 631 HG13 -0.07 -0.04 0.06 -0.04 1.21 1.13 3gudA1 ILE 631 HG23 -0.06 0.04 -0.07 -0.04 0.93 0.80 3gudA1 ILE 631 HD13 -0.09 0.00 0.01 -0.04 0.88 0.76 3gudA1 SER 632 H 0.01 0.16 0.19 -0.55 8.46 8.27 3gudA1 SER 632 HA 0.01 0.07 0.44 -0.75 4.49 4.25 3gudA1 SER 632 HB2 0.07 0.15 0.17 -0.04 3.95 4.30 3gudA1 SER 632 HB3 -0.03 -0.04 0.10 -0.04 3.93 3.91 3gudA1 ASP 633 H -0.01 0.12 0.23 -0.55 8.40 8.20 3gudA1 ASP 633 HA -0.02 0.22 0.63 -0.75 4.63 4.70 3gudA1 ASP 633 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 3gudA1 ASP 633 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.67 3gudA1 LYS 634 H -0.02 0.07 0.10 -0.55 8.42 8.01 3gudA1 LYS 634 HA -0.05 0.18 0.53 -0.75 4.32 4.23 3gudA1 LYS 634 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.76 3gudA1 LYS 634 HB3 -0.03 0.16 0.07 -0.04 1.79 1.95 3gudA1 LYS 634 HG2 -0.00 -0.20 0.17 -0.04 1.46 1.39 3gudA1 LYS 634 HG3 0.02 0.05 0.06 -0.04 1.46 1.54 3gudA1 LYS 634 HD2 0.00 0.10 0.03 -0.04 1.69 1.78 3gudA1 LYS 634 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 3gudA1 LYS 634 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 3gudA1 LYS 634 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 3gudA1 VAL 635 H -0.07 0.02 -0.33 -0.55 8.24 7.31 3gudA1 VAL 635 HA -0.28 0.08 0.38 -0.75 4.13 3.56 3gudA1 VAL 635 HB -0.18 0.14 -0.03 -0.04 2.12 2.02 3gudA1 VAL 635 HG13 -0.37 0.01 -0.16 -0.04 0.97 0.40 3gudA1 VAL 635 HG23 -0.24 -0.01 -0.01 -0.04 0.95 0.66 3gudA1 LEU 636 H -0.06 0.43 -0.23 -0.55 8.37 7.96 3gudA1 LEU 636 HA 0.07 0.00 0.36 -0.75 4.35 4.03 3gudA1 LEU 636 HB2 -0.02 0.24 0.18 -0.04 1.64 2.00 3gudA1 LEU 636 HB3 0.01 0.08 0.02 -0.04 1.64 1.71 3gudA1 LEU 636 HG 0.05 0.00 0.03 -0.04 1.64 1.68 3gudA1 LEU 636 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.86 3gudA1 LEU 636 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 3gudA1 ASP 637 H -0.05 0.29 -0.63 -0.55 8.40 7.46 3gudA1 ASP 637 HA -0.02 0.06 0.49 -0.75 4.63 4.40 3gudA1 ASP 637 HB2 -0.06 0.01 0.22 -0.04 2.71 2.84 3gudA1 ASP 637 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.62 3gudA1 ALA 638 H -0.20 0.40 -0.16 -0.55 8.40 7.90 3gudA1 ALA 638 HA -0.19 0.13 0.61 -0.75 4.34 4.13 3gudA1 ALA 638 HB3 -0.81 -0.02 0.04 -0.04 1.41 0.58 3gudA1 TRP 639 H 0.05 0.63 -0.06 -0.55 7.97 8.05 3gudA1 TRP 639 HA 0.24 -0.04 0.39 -0.75 4.62 4.45 3gudA1 TRP 639 HB2 0.15 -0.05 0.02 -0.04 3.23 3.31 3gudA1 TRP 639 HB3 0.02 0.13 0.04 -0.04 3.23 3.37 3gudA1 TRP 639 HD1 0.04 0.07 -0.23 -0.04 7.22 7.07 3gudA1 TRP 639 HE1 0.14 -0.01 -0.05 -0.04 10.20 10.24 3gudA1 TRP 639 HE3 0.35 -0.01 -0.03 -0.04 7.59 7.86 3gudA1 TRP 639 HZ2 0.28 0.00 -0.07 -0.04 7.44 7.61 3gudA1 TRP 639 HZ3 0.04 -0.07 -0.04 -0.04 7.13 7.02 3gudA1 TRP 639 HH2 0.14 -0.08 -0.04 -0.04 7.19 7.16 3gudA1 GLU 640 H 0.08 0.45 -0.26 -0.55 8.60 8.32 3gudA1 GLU 640 HA -0.09 -0.00 0.37 -0.75 4.29 3.81 3gudA1 GLU 640 HB2 0.02 0.18 0.18 -0.04 2.09 2.43 3gudA1 GLU 640 HB3 -0.05 0.10 -0.02 -0.04 1.99 1.98 3gudA1 GLU 640 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.27 3gudA1 GLU 640 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.31 3gudA1 LYS 641 H -0.14 0.17 -1.13 -0.55 8.42 6.76 3gudA1 LYS 641 HA -0.14 0.05 0.45 -0.75 4.32 3.93 3gudA1 LYS 641 HB2 -0.09 0.53 0.18 -0.04 1.87 2.45 3gudA1 LYS 641 HB3 -0.07 -0.19 -0.00 -0.04 1.79 1.49 3gudA1 LYS 641 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 3gudA1 LYS 641 HG3 -0.07 0.11 0.06 -0.04 1.46 1.52 3gudA1 LYS 641 HD2 -0.03 -0.12 0.10 -0.04 1.69 1.60 3gudA1 LYS 641 HD3 -0.04 -0.05 0.05 -0.04 1.68 1.60 3gudA1 LYS 641 HE2 -0.06 0.07 0.11 -0.04 2.99 3.07 3gudA1 LYS 641 HE3 -0.02 -0.07 0.14 -0.04 2.99 3.01 3gudA1 VAL 642 H -0.48 0.43 -0.06 -0.55 8.24 7.58 3gudA1 VAL 642 HA -0.22 -0.02 0.55 -0.75 4.13 3.69 3gudA1 VAL 642 HB -0.34 -0.15 0.07 -0.04 2.12 1.66 3gudA1 VAL 642 HG13 -1.15 0.15 0.15 -0.04 0.97 0.09 3gudA1 VAL 642 HG23 -0.74 0.00 -0.19 -0.04 0.95 -0.02 3gudA1 LYS 643 H -0.13 -0.01 0.17 -0.55 8.42 7.91 3gudA1 LYS 643 HA -0.37 0.23 0.75 -0.75 4.32 4.17 3gudA1 LYS 643 HB2 -0.24 -0.12 0.03 -0.04 1.87 1.50 3gudA1 LYS 643 HB3 -0.43 0.08 0.06 -0.04 1.79 1.46 3gudA1 LYS 643 HG2 -0.19 0.11 -0.05 -0.04 1.46 1.29 3gudA1 LYS 643 HG3 -0.11 0.00 0.04 -0.04 1.46 1.36 3gudA1 LYS 643 HD2 -0.07 -0.07 0.00 -0.04 1.69 1.51 3gudA1 LYS 643 HD3 -0.16 0.02 0.01 -0.04 1.68 1.52 3gudA1 LYS 643 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3gudA1 LYS 643 HE3 -0.06 0.09 0.02 -0.04 2.99 3.00 3gudA1 PHE 644 H -0.27 0.18 0.17 -0.55 8.34 7.87 3gudA1 PHE 644 HA 0.04 0.22 0.97 -0.75 4.62 5.10 3gudA1 PHE 644 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.12 3gudA1 PHE 644 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 3gudA1 PHE 644 HD2 0.02 0.04 -0.15 -0.04 7.28 7.15 3gudA1 PHE 644 HE2 0.15 -0.02 -0.11 -0.04 7.38 7.37 3gudA1 PHE 644 HZ 0.24 -0.01 -0.07 -0.04 7.32 7.44 3gudA1 TYR 645 H 0.43 0.73 0.37 -0.55 8.29 9.26 3gudA1 TYR 645 HA 0.15 0.18 0.93 -0.75 4.56 5.07 3gudA1 TYR 645 HB2 0.35 -0.04 -0.11 -0.04 3.06 3.22 3gudA1 TYR 645 HB3 0.29 0.11 -0.04 -0.04 2.98 3.29 3gudA1 TYR 645 HD2 0.11 0.04 -0.08 -0.04 7.15 7.18 3gudA1 TYR 645 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 3gudA1 GLN 646 H 0.25 0.21 0.21 -0.55 8.47 8.60 3gudA1 GLN 646 HA 0.13 0.37 0.86 -0.75 4.36 4.97 3gudA1 GLN 646 HB2 0.31 0.03 0.08 -0.04 2.15 2.53 3gudA1 GLN 646 HB3 0.14 -0.03 0.05 -0.04 2.02 2.14 3gudA1 GLN 646 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 3gudA1 GLN 646 HG3 -0.06 0.01 -0.24 -0.04 2.39 2.05 3gudA1 GLN 646 HE21 -0.70 0.01 -0.03 -0.04 6.97 6.21 3gudA1 GLN 646 HE22 -1.35 -0.01 -0.06 -0.04 7.69 6.22 3gudA1 TYR 647 H -0.22 0.53 0.32 -0.55 8.29 8.36 3gudA1 TYR 647 HA 0.18 0.11 0.61 -0.75 4.56 4.70 3gudA1 TYR 647 HB2 -0.06 0.02 0.05 -0.04 3.06 3.03 3gudA1 TYR 647 HB3 0.03 0.09 -0.13 -0.04 2.98 2.93 3gudA1 TYR 647 HD2 -0.09 -0.02 -0.52 -0.04 7.15 6.48 3gudA1 TYR 647 HE2 -0.11 -0.02 -0.24 -0.04 6.85 6.44 3gudA1 LYS 648 H 0.09 0.20 0.17 -0.55 8.42 8.34 3gudA1 LYS 648 HA -0.11 0.26 0.96 -0.75 4.32 4.67 3gudA1 LYS 648 HB2 -0.11 -0.05 -0.02 -0.04 1.87 1.65 3gudA1 LYS 648 HB3 -0.13 -0.01 -0.03 -0.04 1.79 1.59 3gudA1 LYS 648 HG2 -0.59 0.26 -0.18 -0.04 1.46 0.91 3gudA1 LYS 648 HG3 -0.67 -0.12 -0.27 -0.04 1.46 0.36 3gudA1 LYS 648 HD2 -0.29 -0.13 -0.10 -0.04 1.69 1.13 3gudA1 LYS 648 HD3 -0.35 0.15 -0.25 -0.04 1.68 1.19 3gudA1 LYS 648 HE2 -1.81 -0.11 -0.20 -0.04 2.99 0.83 3gudA1 LYS 648 HE3 -0.76 -0.12 -0.09 -0.04 2.99 1.97 3gudA1 PHE 649 H 0.25 0.21 0.13 -0.55 8.34 8.38 3gudA1 PHE 649 HA 0.09 0.15 0.67 -0.75 4.62 4.78 3gudA1 PHE 649 HB2 0.04 0.01 0.21 -0.04 3.15 3.37 3gudA1 PHE 649 HB3 0.05 -0.14 0.09 -0.04 3.06 3.02 3gudA1 PHE 649 HD2 0.15 -0.00 0.03 -0.04 7.28 7.42 3gudA1 PHE 649 HE2 0.32 0.03 -0.02 -0.04 7.38 7.67 3gudA1 PHE 649 HZ 0.15 0.02 -0.02 -0.04 7.32 7.43 3gudA1 LYS 650 H 0.08 0.24 0.20 -0.55 8.42 8.38 3gudA1 LYS 650 HA 0.04 0.09 0.34 -0.75 4.32 4.04 3gudA1 LYS 650 HB2 0.06 -0.00 0.08 -0.04 1.87 1.97 3gudA1 LYS 650 HB3 0.04 0.06 0.09 -0.04 1.79 1.94 3gudA1 LYS 650 HG2 0.01 0.04 0.06 -0.04 1.46 1.54 3gudA1 LYS 650 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 3gudA1 LYS 650 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 3gudA1 LYS 650 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 3gudA1 LYS 650 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3gudA1 LYS 650 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 3gudA1 ASP 651 H 0.18 -0.01 -0.47 -0.55 8.40 7.55 3gudA1 ASP 651 HA 0.05 0.13 0.37 -0.75 4.63 4.43 3gudA1 ASP 651 HB2 0.15 -0.06 0.08 -0.04 2.71 2.84 3gudA1 ASP 651 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 3gudA1 ALA 652 H 0.10 0.08 -0.03 -0.55 8.40 8.00 3gudA1 ALA 652 HA -0.00 0.08 0.36 -0.75 4.34 4.03 3gudA1 ALA 652 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3gudA1 VAL 653 H 0.03 0.38 -0.38 -0.55 8.24 7.72 3gudA1 VAL 653 HA -0.02 0.22 0.14 -0.75 4.13 3.71 3gudA1 VAL 653 HB 0.01 0.00 -0.01 -0.04 2.12 2.08 3gudA1 VAL 653 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 3gudA1 VAL 653 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.74 3gudA1 ASP 654 H 0.01 0.41 -0.11 -0.55 8.40 8.17 3gudA1 ASP 654 HA 0.00 0.05 0.58 -0.75 4.63 4.51 3gudA1 ASP 654 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 3gudA1 ASP 654 HB3 0.01 -0.02 0.11 -0.04 2.70 2.75 3gudA1 GLU 655 H 0.00 0.19 -0.45 -0.55 8.60 7.80 3gudA1 GLU 655 HA -0.00 0.07 0.64 -0.75 4.29 4.25 3gudA1 GLU 655 HB2 -0.01 0.03 0.22 -0.04 2.09 2.28 3gudA1 GLU 655 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 3gudA1 GLU 655 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 3gudA1 GLU 655 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3gudA1 LYS 656 H -0.01 0.69 0.15 -0.55 8.42 8.69 3gudA1 LYS 656 HA -0.01 0.22 0.86 -0.75 4.32 4.63 3gudA1 LYS 656 HB2 -0.03 -0.00 -0.04 -0.04 1.87 1.76 3gudA1 LYS 656 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 3gudA1 LYS 656 HG2 -0.02 0.05 -0.15 -0.04 1.46 1.30 3gudA1 LYS 656 HG3 -0.02 -0.06 -0.16 -0.04 1.46 1.18 3gudA1 LYS 656 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 3gudA1 LYS 656 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 3gudA1 LYS 656 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 3gudA1 LYS 656 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 3gudA1 GLY 657 H -0.01 0.33 -0.20 -0.55 8.43 8.00 3gudA1 GLY 657 HA2 -0.01 0.16 0.38 -0.51 4.01 4.02 3gudA1 GLY 657 HA3 -0.01 -0.01 0.52 -0.51 4.01 3.99 3gudA1 GLU 658 H -0.02 0.16 0.15 -0.55 8.60 8.35 3gudA1 GLU 658 HA -0.07 0.11 0.54 -0.75 4.29 4.11 3gudA1 GLU 658 HB2 -0.01 0.00 0.12 -0.04 2.09 2.15 3gudA1 GLU 658 HB3 -0.03 0.05 0.17 -0.04 1.99 2.14 3gudA1 GLU 658 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.25 3gudA1 GLU 658 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3gudA1 GLU 659 H -0.03 0.30 -0.69 -0.55 8.60 7.63 3gudA1 GLU 659 HA -0.03 0.02 0.53 -0.75 4.29 4.06 3gudA1 GLU 659 HB2 -0.02 0.22 0.20 -0.04 2.09 2.44 3gudA1 GLU 659 HB3 -0.03 -0.08 -0.05 -0.04 1.99 1.80 3gudA1 GLU 659 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 3gudA1 GLU 659 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 3gudA1 ALA 660 H -0.07 0.34 -0.33 -0.55 8.40 7.80 3gudA1 ALA 660 HA -0.08 -0.05 0.30 -0.75 4.34 3.75 3gudA1 ALA 660 HB3 -0.09 -0.01 -0.10 -0.04 1.41 1.17 3gudA1 ARG 661 H -0.13 0.01 0.15 -0.55 8.46 7.94 3gudA1 ARG 661 HA -0.13 0.11 0.32 -0.75 4.34 3.89 3gudA1 ARG 661 HB2 -0.26 -0.06 -0.06 -0.04 1.90 1.48 3gudA1 ARG 661 HB3 -0.10 0.05 0.10 -0.04 1.80 1.82 3gudA1 ARG 661 HG2 -0.04 0.07 0.07 -0.04 1.67 1.73 3gudA1 ARG 661 HG3 -0.08 -0.08 0.18 -0.04 1.67 1.66 3gudA1 ARG 661 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 3gudA1 ARG 661 HD3 0.04 0.03 0.02 -0.04 3.22 3.26 3gudA1 TYR 662 H -0.02 0.12 0.17 -0.55 8.29 8.00 3gudA1 TYR 662 HA -0.25 0.20 0.87 -0.75 4.56 4.62 3gudA1 TYR 662 HB2 -0.06 -0.02 0.14 -0.04 3.06 3.08 3gudA1 TYR 662 HB3 -0.10 -0.00 -0.03 -0.04 2.98 2.81 3gudA1 TYR 662 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.05 3gudA1 TYR 662 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 3gudA1 HIS 663 H -0.29 0.52 0.34 -0.55 8.41 8.44 3gudA1 HIS 663 HA -0.54 0.17 0.86 -0.75 4.63 4.36 3gudA1 HIS 663 HB2 -0.32 -0.02 0.03 -0.04 3.26 2.92 3gudA1 HIS 663 HB3 -0.14 0.03 0.03 -0.04 3.20 3.08 3gudA1 HIS 663 HD2 -0.16 0.15 -0.03 -0.04 6.97 6.88 3gudA1 HIS 663 HE1 -0.08 -0.06 -0.01 -0.04 7.75 7.56 3gudA1 PHE 664 H -0.26 0.19 0.19 -0.55 8.34 7.90 3gudA1 PHE 664 HA -0.10 0.34 1.11 -0.75 4.62 5.22 3gudA1 PHE 664 HB2 -0.05 -0.03 0.08 -0.04 3.15 3.10 3gudA1 PHE 664 HB3 -0.05 0.05 0.06 -0.04 3.06 3.08 3gudA1 PHE 664 HD2 -0.04 0.04 -0.08 -0.04 7.28 7.16 3gudA1 PHE 664 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 3gudA1 PHE 664 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 3gudA1 GLY 665 H 0.28 0.65 0.35 -0.55 8.43 9.17 3gudA1 GLY 665 HA2 0.03 0.04 0.24 -0.51 4.01 3.81 3gudA1 GLY 665 HA3 0.22 0.05 0.65 -0.51 4.01 4.42 3gudA1 VAL 666 H 0.22 0.10 0.17 -0.55 8.24 8.18 3gudA1 VAL 666 HA 0.38 0.35 0.95 -0.75 4.13 5.05 3gudA1 VAL 666 HB 0.22 -0.06 0.05 -0.04 2.12 2.30 3gudA1 VAL 666 HG13 0.49 0.07 -0.13 -0.04 0.97 1.36 3gudA1 VAL 666 HG23 0.30 -0.02 -0.05 -0.04 0.95 1.14 3gudA1 ILE 667 H 0.16 0.27 0.12 -0.55 8.25 8.25 3gudA1 ILE 667 HA -0.05 0.20 0.95 -0.75 4.18 4.53 3gudA1 ILE 667 HB -0.13 0.03 0.11 -0.04 1.89 1.86 3gudA1 ILE 667 HG12 -0.42 0.05 -0.11 -0.04 1.49 0.97 3gudA1 ILE 667 HG13 -0.09 0.02 -0.49 -0.04 1.21 0.61 3gudA1 ILE 667 HG23 -0.20 -0.06 -0.10 -0.04 0.93 0.52 3gudA1 ILE 667 HD13 -0.91 0.02 -0.09 -0.04 0.88 -0.14 3gudA1 ALA 668 H -0.01 0.26 0.04 -0.55 8.40 8.14 3gudA1 ALA 668 HA 0.02 0.06 0.18 -0.75 4.34 3.84 3gudA1 ALA 668 HB3 0.06 0.04 -0.04 -0.04 1.41 1.42 3gudA1 GLN 669 H -0.10 0.13 -0.10 -0.55 8.47 7.86 3gudA1 GLN 669 HA -0.25 0.06 0.36 -0.75 4.36 3.78 3gudA1 GLN 669 HB2 -0.13 -0.03 0.05 -0.04 2.15 2.01 3gudA1 GLN 669 HB3 -0.13 0.09 -0.07 -0.04 2.02 1.87 3gudA1 GLN 669 HG2 -0.15 0.07 0.02 -0.04 2.40 2.30 3gudA1 GLN 669 HG3 -0.42 0.01 0.04 -0.04 2.39 1.98 3gudA1 GLN 669 HE21 0.10 -0.01 0.08 -0.04 6.97 7.10 3gudA1 GLN 669 HE22 0.02 0.06 0.03 -0.04 7.69 7.75 3gudA1 GLN 670 H -0.07 0.15 -0.20 -0.55 8.47 7.81 3gudA1 GLN 670 HA -0.02 0.12 0.60 -0.75 4.36 4.30 3gudA1 GLN 670 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 3gudA1 GLN 670 HB3 0.00 -0.00 0.16 -0.04 2.02 2.14 3gudA1 GLN 670 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.24 3gudA1 GLN 670 HG3 0.00 -0.05 -0.78 -0.04 2.39 1.53 3gudA1 GLN 670 HE21 0.18 0.07 0.05 -0.04 6.97 7.23 3gudA1 GLN 670 HE22 0.22 -0.02 0.04 -0.04 7.69 7.90 3gudA1 ILE 671 H -0.01 0.39 -0.15 -0.55 8.25 7.94 3gudA1 ILE 671 HA 0.02 0.07 0.45 -0.75 4.18 3.97 3gudA1 ILE 671 HB -0.01 0.15 0.15 -0.04 1.89 2.15 3gudA1 ILE 671 HG12 -0.01 0.04 -0.00 -0.04 1.49 1.47 3gudA1 ILE 671 HG13 0.05 0.06 -0.12 -0.04 1.21 1.16 3gudA1 ILE 671 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.63 3gudA1 ILE 671 HD13 0.29 -0.01 -0.11 -0.04 0.88 1.01 3gudA1 VAL 672 H -0.04 0.67 -0.01 -0.55 8.24 8.32 3gudA1 VAL 672 HA 0.00 -0.12 0.21 -0.75 4.13 3.47 3gudA1 VAL 672 HB 0.13 -0.07 0.10 -0.04 2.12 2.23 3gudA1 VAL 672 HG13 -0.08 0.11 -0.02 -0.04 0.97 0.94 3gudA1 VAL 672 HG23 -0.06 0.10 -0.10 -0.04 0.95 0.85 3gudA1 LYS 673 H 0.04 0.19 -1.25 -0.55 8.42 6.84 3gudA1 LYS 673 HA 0.05 0.08 0.47 -0.75 4.32 4.16 3gudA1 LYS 673 HB2 0.00 0.15 0.19 -0.04 1.87 2.16 3gudA1 LYS 673 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 3gudA1 LYS 673 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3gudA1 LYS 673 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 3gudA1 LYS 673 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3gudA1 LYS 673 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3gudA1 LYS 673 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.79 3gudA1 LYS 673 HE3 -0.03 0.11 0.01 -0.04 2.99 3.05 3gudA1 VAL 674 H 0.10 0.46 0.16 -0.55 8.24 8.40 3gudA1 VAL 674 HA 0.04 0.06 0.46 -0.75 4.13 3.93 3gudA1 VAL 674 HB 0.01 0.08 0.07 -0.04 2.12 2.23 3gudA1 VAL 674 HG13 -0.02 0.07 -0.08 -0.04 0.97 0.91 3gudA1 VAL 674 HG23 0.22 -0.00 -0.01 -0.04 0.95 1.12 3gudA1 PHE 675 H 0.43 0.35 -0.29 -0.55 8.34 8.28 3gudA1 PHE 675 HA 0.07 0.10 0.55 -0.75 4.62 4.58 3gudA1 PHE 675 HB2 0.11 0.06 -0.11 -0.04 3.15 3.16 3gudA1 PHE 675 HB3 0.13 -0.06 -0.44 -0.04 3.06 2.65 3gudA1 PHE 675 HD2 0.15 -0.01 -0.27 -0.04 7.28 7.11 3gudA1 PHE 675 HE2 0.22 0.02 -0.17 -0.04 7.38 7.41 3gudA1 PHE 675 HZ 0.25 0.03 -0.09 -0.04 7.32 7.47 3gudA1 GLU 676 H 0.18 0.19 -0.32 -0.55 8.60 8.10 3gudA1 GLU 676 HA 0.11 0.17 0.61 -0.75 4.29 4.43 3gudA1 GLU 676 HB2 0.08 0.08 0.32 -0.04 2.09 2.53 3gudA1 GLU 676 HB3 0.06 -0.02 0.02 -0.04 1.99 2.00 3gudA1 GLU 676 HG2 0.07 -0.02 0.08 -0.04 2.34 2.42 3gudA1 GLU 676 HG3 0.12 0.00 0.13 -0.04 2.34 2.55 3gudA1 ASP 677 H 0.06 0.47 -0.04 -0.55 8.40 8.34 3gudA1 ASP 677 HA 0.02 0.06 0.49 -0.75 4.63 4.44 3gudA1 ASP 677 HB2 0.01 0.13 0.15 -0.04 2.71 2.96 3gudA1 ASP 677 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 3gudA1 GLU 678 H 0.01 0.28 -0.31 -0.55 8.60 8.03 3gudA1 GLU 678 HA -0.02 0.07 0.33 -0.75 4.29 3.92 3gudA1 GLU 678 HB2 -0.07 0.03 0.04 -0.04 2.09 2.05 3gudA1 GLU 678 HB3 -0.11 0.05 0.13 -0.04 1.99 2.01 3gudA1 GLU 678 HG2 -0.14 -0.04 -0.05 -0.04 2.34 2.07 3gudA1 GLU 678 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.31 3gudA1 GLY 679 H 0.04 0.04 -1.25 -0.55 8.43 6.71 3gudA1 GLY 679 HA2 0.05 0.13 0.26 -0.51 4.01 3.94 3gudA1 GLY 679 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 3gudA1 LEU 680 H 0.10 1.01 0.09 -0.55 8.37 9.02 3gudA1 LEU 680 HA 0.15 0.12 0.71 -0.75 4.35 4.57 3gudA1 LEU 680 HB2 0.25 -0.07 -0.11 -0.04 1.64 1.67 3gudA1 LEU 680 HB3 0.32 -0.11 -0.01 -0.04 1.64 1.81 3gudA1 LEU 680 HG 0.00 0.14 -0.36 -0.04 1.64 1.38 3gudA1 LEU 680 HD13 -0.21 -0.04 -0.23 -0.04 0.93 0.41 3gudA1 LEU 680 HD23 0.09 0.00 -0.15 -0.04 0.89 0.80 3gudA1 SER 681 H 0.25 0.18 0.08 -0.55 8.46 8.43 3gudA1 SER 681 HA 0.24 0.26 0.86 -0.75 4.49 5.09 3gudA1 SER 681 HB2 0.13 0.16 0.03 -0.04 3.95 4.23 3gudA1 SER 681 HB3 0.14 0.03 0.14 -0.04 3.93 4.20 3gudA1 ALA 682 H 0.17 0.30 0.02 -0.55 8.40 8.34 3gudA1 ALA 682 HA -0.27 0.12 0.28 -0.75 4.34 3.72 3gudA1 ALA 682 HB3 -0.35 0.04 -0.08 -0.04 1.41 0.98 3gudA1 PHE 683 H 0.38 0.12 -0.29 -0.55 8.34 8.00 3gudA1 PHE 683 HA 0.05 0.09 0.44 -0.75 4.62 4.44 3gudA1 PHE 683 HB2 0.04 -0.00 -0.00 -0.04 3.15 3.14 3gudA1 PHE 683 HB3 0.04 0.08 -0.02 -0.04 3.06 3.11 3gudA1 PHE 683 HD2 0.06 -0.01 0.00 -0.04 7.28 7.29 3gudA1 PHE 683 HE2 0.16 -0.04 -0.12 -0.04 7.38 7.33 3gudA1 PHE 683 HZ 0.33 0.01 -0.19 -0.04 7.32 7.43 3gudA1 ASP 684 H 0.17 0.33 -0.36 -0.55 8.40 7.99 3gudA1 ASP 684 HA 0.01 0.12 0.39 -0.75 4.63 4.40 3gudA1 ASP 684 HB2 -0.05 0.12 0.12 -0.04 2.71 2.86 3gudA1 ASP 684 HB3 -0.20 0.03 0.06 -0.04 2.70 2.55 3gudA1 TYR 685 H 0.16 0.15 -0.25 -0.55 8.29 7.80 3gudA1 TYR 685 HA 0.06 0.21 0.73 -0.75 4.56 4.81 3gudA1 TYR 685 HB2 0.07 -0.00 0.04 -0.04 3.06 3.13 3gudA1 TYR 685 HB3 0.06 0.01 0.10 -0.04 2.98 3.11 3gudA1 TYR 685 HD2 0.16 0.04 -0.01 -0.04 7.15 7.31 3gudA1 TYR 685 HE2 0.11 0.01 -0.02 -0.04 6.85 6.90 3gudA1 GLY 686 H 0.07 0.31 -0.48 -0.55 8.43 7.78 3gudA1 GLY 686 HA2 0.04 0.09 0.31 -0.51 4.01 3.94 3gudA1 GLY 686 HA3 0.05 0.06 0.35 -0.51 4.01 3.97 3gudA1 LEU 687 H -0.02 0.35 -0.11 -0.55 8.37 8.04 3gudA1 LEU 687 HA -0.02 0.14 0.62 -0.75 4.35 4.34 3gudA1 LEU 687 HB2 -0.14 0.00 -0.02 -0.04 1.64 1.44 3gudA1 LEU 687 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 3gudA1 LEU 687 HG 0.04 0.04 -0.20 -0.04 1.64 1.47 3gudA1 LEU 687 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3gudA1 LEU 687 HD23 -0.20 -0.00 -0.17 -0.04 0.89 0.48 3gudA1 VAL 688 H -0.16 0.20 -0.11 -0.55 8.24 7.62 3gudA1 VAL 688 HA -0.09 0.14 0.89 -0.75 4.13 4.32 3gudA1 VAL 688 HB -0.43 -0.12 -0.21 -0.04 2.12 1.32 3gudA1 VAL 688 HG13 -0.58 0.02 -0.20 -0.04 0.97 0.16 3gudA1 VAL 688 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.77 3gudA1 GLY 689 H -0.03 0.41 0.14 -0.55 8.43 8.39 3gudA1 GLY 689 HA2 0.07 0.21 0.86 -0.51 4.01 4.65 3gudA1 GLY 689 HA3 0.05 0.04 0.23 -0.51 4.01 3.82 3gudA1 TYR 690 H 0.32 0.30 0.20 -0.55 8.29 8.56 3gudA1 TYR 690 HA -0.24 0.24 0.88 -0.75 4.56 4.68 3gudA1 TYR 690 HB2 0.09 0.01 -0.03 -0.04 3.06 3.10 3gudA1 TYR 690 HB3 0.08 0.01 0.05 -0.04 2.98 3.08 3gudA1 TYR 690 HD2 -1.25 -0.00 -0.14 -0.04 7.15 5.71 3gudA1 TYR 690 HE2 -0.16 -0.00 -0.11 -0.04 6.85 6.54 3gudA1 ASP 691 H -1.07 0.36 0.28 -0.55 8.40 7.43 3gudA1 ASP 691 HA -0.10 0.00 0.84 -0.75 4.63 4.61 3gudA1 ASP 691 HB2 0.08 -0.04 0.01 -0.04 2.71 2.72 3gudA1 ASP 691 HB3 0.06 0.00 -0.02 -0.04 2.70 2.70 3gudA1 GLU 692 H -0.03 0.32 0.23 -0.55 8.60 8.58 3gudA1 GLU 692 HA -0.54 0.22 0.99 -0.75 4.29 4.21 3gudA1 GLU 692 HB2 -0.20 0.03 0.05 -0.04 2.09 1.93 3gudA1 GLU 692 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 3gudA1 GLU 692 HG2 -0.12 0.10 -0.17 -0.04 2.34 2.10 3gudA1 GLU 692 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 3gudA1 TRP 693 H -0.54 0.46 0.32 -0.55 7.97 7.67 3gudA1 TRP 693 HA -0.02 0.16 0.99 -0.75 4.62 5.00 3gudA1 TRP 693 HB2 -0.02 0.04 0.08 -0.04 3.23 3.29 3gudA1 TRP 693 HB3 -0.04 0.03 -0.23 -0.04 3.23 2.94 3gudA1 TRP 693 HD1 -0.02 0.19 -0.33 -0.04 7.22 7.02 3gudA1 TRP 693 HE1 -0.02 0.36 -0.02 -0.04 10.20 10.48 3gudA1 TRP 693 HE3 -0.09 -0.05 -0.41 -0.04 7.59 7.00 3gudA1 TRP 693 HZ2 -0.02 0.05 -0.09 -0.04 7.44 7.34 3gudA1 TRP 693 HZ3 -0.11 -0.04 -0.30 -0.04 7.13 6.64 3gudA1 TRP 693 HH2 -0.04 0.04 -0.25 -0.04 7.19 6.89 3gudA1 GLU 694 H 0.22 0.13 0.15 -0.55 8.60 8.55 3gudA1 GLU 694 HA 0.08 0.12 0.71 -0.75 4.29 4.45 3gudA1 GLU 694 HB2 0.09 -0.01 0.08 -0.04 2.09 2.21 3gudA1 GLU 694 HB3 0.07 0.08 -0.06 -0.04 1.99 2.04 3gudA1 GLU 694 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.34 3gudA1 GLU 694 HG3 0.04 0.03 0.01 -0.04 2.34 2.39 3gudA1 ALA 695 H 0.07 0.14 0.14 -0.55 8.40 8.21 3gudA1 ALA 695 HA 0.14 0.12 0.47 -0.75 4.34 4.32 3gudA1 ALA 695 HB3 0.05 -0.01 0.17 -0.04 1.41 1.59 3gudA1 THR 696 H 0.07 0.19 0.23 -0.55 8.28 8.22 3gudA1 THR 696 HA 0.03 0.08 0.52 -0.75 4.39 4.26 3gudA1 THR 696 HB -0.01 0.04 0.05 -0.04 4.32 4.37 3gudA1 THR 696 HG23 0.02 0.05 -0.05 -0.04 1.22 1.20 3gudA1 GLU 697 H 0.00 0.08 0.14 -0.55 8.60 8.28 3gudA1 GLU 697 HA 0.00 0.06 0.22 -0.75 4.29 3.82 3gudA1 GLU 697 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 3gudA1 GLU 697 HB3 -0.00 0.13 -0.10 -0.04 1.99 1.98 3gudA1 GLU 697 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 3gudA1 GLU 697 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 3gudA1 ASP 698 H -0.02 0.16 0.15 -0.55 8.40 8.14 3gudA1 ASP 698 HA -0.14 0.07 0.81 -0.75 4.63 4.62 3gudA1 ASP 698 HB2 -0.03 -0.02 0.20 -0.04 2.71 2.83 3gudA1 ASP 698 HB3 -0.26 0.03 0.03 -0.04 2.70 2.46 3gudA1 GLU 699 H -0.21 0.36 0.13 -0.55 8.60 8.33 3gudA1 GLU 699 HA -0.18 0.25 1.26 -0.75 4.29 4.86 3gudA1 GLU 699 HB2 -0.07 -0.02 0.03 -0.04 2.09 1.99 3gudA1 GLU 699 HB3 -0.03 0.02 -0.10 -0.04 1.99 1.84 3gudA1 GLU 699 HG2 -0.04 -0.08 -0.35 -0.04 2.34 1.83 3gudA1 GLU 699 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.20 3gudA1 TYR 700 H 0.11 0.25 0.13 -0.55 8.29 8.23 3gudA1 TYR 700 HA -0.00 0.28 1.05 -0.75 4.56 5.14 3gudA1 TYR 700 HB2 0.00 0.08 0.02 -0.04 3.06 3.12 3gudA1 TYR 700 HB3 0.00 -0.07 -0.82 -0.04 2.98 2.06 3gudA1 TYR 700 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.98 3gudA1 TYR 700 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 3gudA1 ASP 701 H 0.06 0.30 0.20 -0.55 8.40 8.41 3gudA1 ASP 701 HA 0.06 0.19 0.85 -0.75 4.63 4.97 3gudA1 ASP 701 HB2 0.02 -0.02 -0.05 -0.04 2.71 2.62 3gudA1 ASP 701 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 3gudA1 SER 702 H 0.02 0.16 0.04 -0.55 8.46 8.13 3gudA1 SER 702 HA 0.03 0.12 0.41 -0.75 4.49 4.29 3gudA1 SER 702 HB2 0.02 0.05 0.18 -0.04 3.95 4.15 3gudA1 SER 702 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 3gudA1 GLU 703 H 0.05 0.06 -0.52 -0.55 8.60 7.64 3gudA1 GLU 703 HA 0.01 0.23 0.70 -0.75 4.29 4.47 3gudA1 GLU 703 HB2 0.02 0.02 -0.22 -0.04 2.09 1.87 3gudA1 GLU 703 HB3 0.03 -0.13 -0.07 -0.04 1.99 1.78 3gudA1 GLU 703 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 3gudA1 GLU 703 HG3 0.00 -0.08 0.11 -0.04 2.34 2.33 3gudA1 GLY 704 H -0.01 0.17 0.06 -0.55 8.43 8.10 3gudA1 GLY 704 HA2 -0.11 0.17 0.51 -0.51 4.01 4.07 3gudA1 GLY 704 HA3 -0.07 0.02 0.33 -0.51 4.01 3.77 3gudA1 ASN 705 H 0.07 -0.07 -0.91 -0.55 8.53 7.06 3gudA1 ASN 705 HA 0.09 0.12 0.52 -0.75 4.76 4.74 3gudA1 ASN 705 HB2 0.05 -0.01 -0.04 -0.04 2.88 2.85 3gudA1 ASN 705 HB3 0.05 0.11 -0.10 -0.04 2.79 2.80 3gudA1 ASN 705 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 3gudA1 ASN 705 HD22 0.02 0.01 -0.05 -0.04 7.74 7.69 3gudA1 LEU 706 H 0.11 0.15 0.14 -0.55 8.37 8.22 3gudA1 LEU 706 HA -0.02 0.14 0.72 -0.75 4.35 4.44 3gudA1 LEU 706 HB2 0.18 0.02 0.02 -0.04 1.64 1.81 3gudA1 LEU 706 HB3 0.04 0.01 0.05 -0.04 1.64 1.69 3gudA1 LEU 706 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 3gudA1 LEU 706 HD13 -0.04 -0.00 -0.34 -0.04 0.93 0.51 3gudA1 LEU 706 HD23 -0.41 -0.03 -0.17 -0.04 0.89 0.24 3gudA1 VAL 707 H -0.07 0.43 0.37 -0.55 8.24 8.42 3gudA1 VAL 707 HA -0.02 0.15 0.85 -0.75 4.13 4.37 3gudA1 VAL 707 HB -0.04 0.02 0.19 -0.04 2.12 2.25 3gudA1 VAL 707 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 3gudA1 VAL 707 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 3gudA1 GLU 708 H -0.10 0.28 0.26 -0.55 8.60 8.49 3gudA1 GLU 708 HA -0.05 0.17 0.81 -0.75 4.29 4.47 3gudA1 GLU 708 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.99 3gudA1 GLU 708 HB3 -0.06 0.02 -0.12 -0.04 1.99 1.79 3gudA1 GLU 708 HG2 -0.04 0.15 -0.04 -0.04 2.34 2.37 3gudA1 GLU 708 HG3 -0.04 -0.03 -0.12 -0.04 2.34 2.12 3gudA1 LYS 709 H -0.05 0.23 0.12 -0.55 8.42 8.16 3gudA1 LYS 709 HA -0.09 0.08 0.97 -0.75 4.32 4.53 3gudA1 LYS 709 HB2 -0.03 0.07 0.01 -0.04 1.87 1.88 3gudA1 LYS 709 HB3 -0.05 0.00 0.07 -0.04 1.79 1.76 3gudA1 LYS 709 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 3gudA1 LYS 709 HG3 -0.04 -0.07 0.08 -0.04 1.46 1.38 3gudA1 LYS 709 HD2 -0.03 -0.01 0.10 -0.04 1.69 1.71 3gudA1 LYS 709 HD3 -0.02 0.06 0.05 -0.04 1.68 1.72 3gudA1 LYS 709 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3gudA1 LYS 709 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3gudA1 GLY 710 H -0.05 0.15 -0.01 -0.55 8.43 7.97 3gudA1 GLY 710 HA2 -0.04 0.10 0.36 -0.51 4.01 3.91 3gudA1 GLY 710 HA3 -0.04 0.05 0.26 -0.51 4.01 3.78 3gudA1 ARG 711 H -0.00 0.18 0.15 -0.55 8.46 8.23 3gudA1 ARG 711 HA 0.03 0.20 0.81 -0.75 4.34 4.62 3gudA1 ARG 711 HB2 -0.01 -0.09 0.13 -0.04 1.90 1.89 3gudA1 ARG 711 HB3 0.12 0.10 -0.15 -0.04 1.80 1.83 3gudA1 ARG 711 HG2 -0.10 0.06 -0.03 -0.04 1.67 1.55 3gudA1 ARG 711 HG3 -0.11 0.00 -0.17 -0.04 1.67 1.34 3gudA1 ARG 711 HD2 -0.35 0.03 -0.05 -0.04 3.22 2.80 3gudA1 ARG 711 HD3 -0.66 -0.01 -0.06 -0.04 3.22 2.45 3gudA1 GLU 712 H 0.11 0.19 0.17 -0.55 8.60 8.51 3gudA1 GLU 712 HA 0.09 0.08 0.81 -0.75 4.29 4.51 3gudA1 GLU 712 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 3gudA1 GLU 712 HB3 0.11 -0.01 0.09 -0.04 1.99 2.14 3gudA1 GLU 712 HG2 0.06 0.23 -0.11 -0.04 2.34 2.48 3gudA1 GLU 712 HG3 0.05 -0.06 0.09 -0.04 2.34 2.37 3gudA1 ALA 713 H 0.08 0.08 0.08 -0.55 8.40 8.09 3gudA1 ALA 713 HA 0.11 0.07 0.18 -0.75 4.34 3.95 3gudA1 ALA 713 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 3gudA1 GLY 714 H -1.39 0.20 0.23 -0.55 8.43 6.93 3gudA1 GLY 714 HA2 -0.35 0.11 0.55 -0.51 4.01 3.81 3gudA1 GLY 714 HA3 -0.34 0.07 0.37 -0.51 4.01 3.60 3gudA1 ASN 715 H -0.47 0.28 0.26 -0.55 8.53 8.05 3gudA1 ASN 715 HA -1.20 0.15 0.64 -0.75 4.76 3.60 3gudA1 ASN 715 HB2 -0.67 -0.01 0.25 -0.04 2.88 2.42 3gudA1 ASN 715 HB3 -0.41 0.01 0.14 -0.04 2.79 2.49 3gudA1 ASN 715 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 3gudA1 ASN 715 HD22 -0.20 0.01 -0.23 -0.04 7.74 7.28 3gudA1 ILE 716 H -0.54 0.46 0.32 -0.55 8.25 7.94 3gudA1 ILE 716 HA 0.07 0.06 0.71 -0.75 4.18 4.26 3gudA1 ILE 716 HB 0.33 0.14 -0.35 -0.04 1.89 1.96 3gudA1 ILE 716 HG12 0.12 0.11 -0.13 -0.04 1.49 1.56 3gudA1 ILE 716 HG13 0.15 0.01 0.09 -0.04 1.21 1.42 3gudA1 ILE 716 HG23 0.22 -0.01 -0.15 -0.04 0.93 0.94 3gudA1 ILE 716 HD13 0.14 -0.01 -0.09 -0.04 0.88 0.87 3gudA1 TYR 717 H 0.29 0.17 0.21 -0.55 8.29 8.40 3gudA1 TYR 717 HA 0.10 0.30 1.05 -0.75 4.56 5.26 3gudA1 TYR 717 HB2 0.06 -0.09 0.18 -0.04 3.06 3.17 3gudA1 TYR 717 HB3 0.06 0.05 0.10 -0.04 2.98 3.14 3gudA1 TYR 717 HD2 0.16 0.01 -0.00 -0.04 7.15 7.28 3gudA1 TYR 717 HE2 0.37 0.01 -0.06 -0.04 6.85 7.14 3gudA1 SER 718 H 0.11 0.30 0.18 -0.55 8.46 8.50 3gudA1 SER 718 HA 0.09 0.18 0.85 -0.75 4.49 4.86 3gudA1 SER 718 HB2 0.06 0.04 0.17 -0.04 3.95 4.18 3gudA1 SER 718 HB3 0.07 0.03 -0.09 -0.04 3.93 3.90 3gudA1 ILE 719 H 0.06 0.25 0.22 -0.55 8.25 8.24 3gudA1 ILE 719 HA 0.02 0.18 0.95 -0.75 4.18 4.58 3gudA1 ILE 719 HB 0.08 0.16 0.13 -0.04 1.89 2.22 3gudA1 ILE 719 HG12 0.09 -0.02 0.02 -0.04 1.49 1.54 3gudA1 ILE 719 HG13 0.07 0.00 -0.28 -0.04 1.21 0.96 3gudA1 ILE 719 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 3gudA1 ILE 719 HD13 0.13 0.01 -0.06 -0.04 0.88 0.92 3gudA1 ARG 720 H 0.02 0.54 -0.04 -0.55 8.46 8.43 3gudA1 ARG 720 HA 0.02 0.19 0.84 -0.75 4.34 4.64 3gudA1 ARG 720 HB2 0.01 0.14 0.27 -0.04 1.90 2.28 3gudA1 ARG 720 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 3gudA1 ARG 720 HG2 -0.00 -0.20 -0.56 -0.04 1.67 0.86 3gudA1 ARG 720 HG3 0.00 0.18 -0.37 -0.04 1.67 1.45 3gudA1 ARG 720 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 3gudA1 ARG 720 HD3 0.02 -0.05 -0.26 -0.04 3.22 2.89 3gudA1 PRO 721 HA 0.03 0.03 0.15 -0.51 4.44 4.14 3gudA1 PRO 721 HB2 -0.02 0.07 0.02 -0.04 2.28 2.30 3gudA1 PRO 721 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3gudA1 PRO 721 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 3gudA1 PRO 721 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 3gudA1 PRO 721 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 3gudA1 PRO 721 HD3 0.02 0.45 0.15 -0.04 3.65 4.23 3gudA1 THR 722 H -0.03 0.15 -0.17 -0.55 8.28 7.68 3gudA1 THR 722 HA -0.19 0.09 0.40 -0.75 4.39 3.93 3gudA1 THR 722 HB -0.04 0.04 0.03 -0.04 4.32 4.31 3gudA1 THR 722 HG23 -0.27 0.02 0.02 -0.04 1.22 0.94 3gudA1 GLU 723 H -0.00 0.26 -0.04 -0.55 8.60 8.28 3gudA1 GLU 723 HA 0.19 0.08 0.64 -0.75 4.29 4.44 3gudA1 GLU 723 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 3gudA1 GLU 723 HB3 0.02 0.16 0.18 -0.04 1.99 2.31 3gudA1 GLU 723 HG2 0.06 0.24 -0.12 -0.04 2.34 2.48 3gudA1 GLU 723 HG3 0.02 -0.15 -0.05 -0.04 2.34 2.12 3gudA1 CYS 724 H -0.05 0.29 -0.19 -0.55 8.50 8.01 3gudA1 CYS 724 HA -0.48 0.04 0.43 -0.75 4.58 3.82 3gudA1 CYS 724 HB2 0.04 0.09 0.07 -0.04 2.97 3.13 3gudA1 CYS 724 HB3 0.17 -0.01 -0.04 -0.04 2.97 3.05 3gudA1 GLN 725 H -0.10 0.51 -0.07 -0.55 8.47 8.26 3gudA1 GLN 725 HA 0.01 0.04 0.48 -0.75 4.36 4.13 3gudA1 GLN 725 HB2 -0.27 0.06 0.15 -0.04 2.15 2.06 3gudA1 GLN 725 HB3 -0.19 -0.00 -0.02 -0.04 2.02 1.77 3gudA1 GLN 725 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 3gudA1 GLN 725 HG3 -0.07 0.11 0.06 -0.04 2.39 2.45 3gudA1 GLN 725 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.84 3gudA1 GLN 725 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 3gudA1 TRP 726 H -0.07 0.42 -0.17 -0.55 7.97 7.61 3gudA1 TRP 726 HA -0.05 0.02 0.44 -0.75 4.62 4.27 3gudA1 TRP 726 HB2 -0.10 0.17 0.24 -0.04 3.23 3.50 3gudA1 TRP 726 HB3 -0.08 -0.03 0.02 -0.04 3.23 3.10 3gudA1 TRP 726 HD1 -0.03 -0.02 0.03 -0.04 7.22 7.15 3gudA1 TRP 726 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.12 3gudA1 TRP 726 HE3 -0.03 -0.05 0.05 -0.04 7.59 7.53 3gudA1 TRP 726 HZ2 -0.01 0.00 -0.00 -0.04 7.44 7.39 3gudA1 TRP 726 HZ3 -0.01 0.00 -0.02 -0.04 7.13 7.07 3gudA1 TRP 726 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 3gudA1 LEU 727 H -0.09 0.51 -0.09 -0.55 8.37 8.16 3gudA1 LEU 727 HA -0.11 -0.01 0.30 -0.75 4.35 3.76 3gudA1 LEU 727 HB2 -0.28 0.01 0.08 -0.04 1.64 1.41 3gudA1 LEU 727 HB3 -0.87 0.08 0.10 -0.04 1.64 0.91 3gudA1 LEU 727 HG -0.85 0.04 -0.24 -0.04 1.64 0.55 3gudA1 LEU 727 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 3gudA1 LEU 727 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 3gudA1 GLU 728 H -0.30 0.50 -0.30 -0.55 8.60 7.96 3gudA1 GLU 728 HA 0.35 0.03 0.48 -0.75 4.29 4.39 3gudA1 GLU 728 HB2 0.61 0.00 0.09 -0.04 2.09 2.75 3gudA1 GLU 728 HB3 0.17 0.09 0.21 -0.04 1.99 2.42 3gudA1 GLU 728 HG2 0.44 -0.04 -0.04 -0.04 2.34 2.66 3gudA1 GLU 728 HG3 0.28 -0.00 -0.30 -0.04 2.34 2.28 3gudA1 MET 729 H 0.10 0.72 -0.02 -0.55 8.47 8.72 3gudA1 MET 729 HA 0.12 0.01 0.50 -0.75 4.52 4.40 3gudA1 MET 729 HB2 0.23 0.10 0.16 -0.04 2.15 2.60 3gudA1 MET 729 HB3 0.15 -0.05 0.03 -0.04 2.03 2.12 3gudA1 MET 729 HG2 0.09 -0.04 0.01 -0.04 2.63 2.64 3gudA1 MET 729 HG3 0.08 0.13 0.07 -0.04 2.56 2.79 3gudA1 MET 729 HE3 0.02 0.02 -0.12 -0.04 2.10 1.98 3gudA1 ALA 730 H 0.09 0.66 -0.05 -0.55 8.40 8.55 3gudA1 ALA 730 HA 0.04 0.04 0.61 -0.75 4.34 4.28 3gudA1 ALA 730 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3gudA1 CYS 731 H 0.08 0.53 -0.24 -0.55 8.50 8.33 3gudA1 CYS 731 HA 0.08 0.00 0.47 -0.75 4.58 4.38 3gudA1 CYS 731 HB2 0.23 0.27 0.32 -0.04 2.97 3.75 3gudA1 CYS 731 HB3 0.21 0.03 0.08 -0.04 2.97 3.26 3gudA1 MET 732 H 0.12 0.54 -0.03 -0.55 8.47 8.55 3gudA1 MET 732 HA 0.06 0.01 0.45 -0.75 4.52 4.29 3gudA1 MET 732 HB2 0.11 0.08 0.11 -0.04 2.15 2.40 3gudA1 MET 732 HB3 0.07 -0.03 0.08 -0.04 2.03 2.11 3gudA1 MET 732 HG2 0.12 -0.01 0.00 -0.04 2.63 2.70 3gudA1 MET 732 HG3 0.15 -0.00 0.00 -0.04 2.56 2.67 3gudA1 MET 732 HE3 0.05 -0.01 0.05 -0.04 2.10 2.16 3gudA1 ARG 733 H 0.06 0.25 -0.59 -0.55 8.46 7.64 3gudA1 ARG 733 HA 0.04 0.09 0.76 -0.75 4.34 4.47 3gudA1 ARG 733 HB2 0.04 0.12 0.25 -0.04 1.90 2.27 3gudA1 ARG 733 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.72 3gudA1 ARG 733 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 3gudA1 ARG 733 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 3gudA1 ARG 733 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 3gudA1 ARG 733 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 3gudA1 ARG 734 H 0.04 0.46 -0.12 -0.55 8.46 8.28 3gudA1 ARG 734 HA 0.01 0.03 0.38 -0.75 4.34 4.01 3gudA1 ARG 734 HB2 0.02 0.11 0.18 -0.04 1.90 2.17 3gudA1 ARG 734 HB3 0.03 0.12 0.12 -0.04 1.80 2.02 3gudA1 ARG 734 HG2 0.01 -0.09 -0.08 -0.04 1.67 1.47 3gudA1 ARG 734 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 3gudA1 ARG 734 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 3gudA1 ARG 734 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 3gudA1 LYS 735 H 0.03 0.52 -0.03 -0.55 8.42 8.39 3gudA1 LYS 735 HA 0.01 -0.12 0.32 -0.75 4.32 3.78 3gudA1 LYS 735 HB2 0.03 0.08 0.01 -0.04 1.87 1.95 3gudA1 LYS 735 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 3gudA1 LYS 735 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3gudA1 LYS 735 HG3 0.03 0.22 0.06 -0.04 1.46 1.73 3gudA1 LYS 735 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3gudA1 LYS 735 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3gudA1 LYS 735 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3gudA1 LYS 735 HE3 0.05 0.03 -0.12 -0.04 2.99 2.90 3gudA1 LEU 736 H 0.02 0.27 -0.58 -0.55 8.37 7.54 3gudA1 LEU 736 HA 0.01 0.09 0.49 -0.75 4.35 4.19 3gudA1 LEU 736 HB2 0.02 0.19 0.13 -0.04 1.64 1.95 3gudA1 LEU 736 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 3gudA1 LEU 736 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 3gudA1 LEU 736 HD13 0.03 0.08 0.00 -0.04 0.93 1.00 3gudA1 LEU 736 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 3gudA1 GLU 737 H 0.01 0.37 -0.13 -0.55 8.60 8.31 3gudA1 GLU 737 HA 0.01 0.06 0.62 -0.75 4.29 4.22 3gudA1 GLU 737 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 3gudA1 GLU 737 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 3gudA1 GLU 737 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 3gudA1 GLU 737 HG3 0.01 0.17 0.09 -0.04 2.34 2.57 3gudA1 ARG 738 H 0.01 0.04 -1.10 -0.55 8.46 6.86 3gudA1 ARG 738 HA 0.00 0.25 0.40 -0.75 4.34 4.24 3gudA1 ARG 738 HB2 0.00 0.29 -0.03 -0.04 1.90 2.12 3gudA1 ARG 738 HB3 0.00 -0.09 0.26 -0.04 1.80 1.93 3gudA1 ARG 738 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 3gudA1 ARG 738 HG3 0.01 0.11 0.00 -0.04 1.67 1.75 3gudA1 ARG 738 HD2 0.00 -0.08 -0.00 -0.04 3.22 3.10 3gudA1 ARG 738 HD3 0.00 0.10 -0.06 -0.04 3.22 3.22 3gudA1 LEU 739 H 0.01 0.38 -0.14 -0.55 8.37 8.07 3gudA1 LEU 739 HA 0.00 0.15 0.64 -0.75 4.35 4.38 3gudA1 LEU 739 HB2 0.00 0.01 0.03 -0.04 1.64 1.63 3gudA1 LEU 739 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 3gudA1 LEU 739 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 3gudA1 LEU 739 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3gudA1 LEU 739 HD23 -0.00 0.01 0.06 -0.04 0.89 0.91 3gudA1 SER 740 H 0.00 0.03 -0.62 -0.55 8.46 7.32 3gudA1 SER 740 HA -0.00 0.08 -0.05 -0.75 4.49 3.76 3gudA1 SER 740 HB2 -0.00 0.38 0.48 -0.04 3.95 4.76 3gudA1 SER 740 HB3 0.00 -0.08 -0.08 -0.04 3.93 3.73