============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 6 0.840 0.787 1.522 -12.350 -99.200 -91.000 PHE 9 1.000 9.145 7.153 -13.941 -99.200 -91.000 TRP 22 1.040 4.286 3.759 -3.520 -99.200 -91.000 TRP6 22 1.020 6.407 3.563 -2.507 -99.200 -91.000 TYR 24 0.840 -3.779 3.977 -1.818 -99.200 -91.000 HIS 35 0.900 -2.969 1.952 10.066 -99.200 -91.000 PHE 37 1.000 2.232 2.853 0.691 -99.200 -91.000 TYR 38 0.840 3.721 -5.414 4.894 -99.200 -91.000 TYR 40 0.840 5.608 -8.584 -0.124 -99.200 -91.000 TYR 41 0.840 13.832 -6.613 -1.376 -99.200 -91.000 TYR 52 0.840 8.257 -11.769 -5.066 -99.200 -91.000 TYR 62 0.840 7.462 11.075 -3.517 -99.200 -91.000 TRP 63 1.040 11.018 9.297 -1.795 -99.200 -91.000 TRP6 63 1.020 13.254 8.937 -1.137 -99.200 -91.000 HIS 64 0.900 12.463 1.459 0.793 -99.200 -91.000 HIS 68 0.900 22.241 -3.857 3.579 -99.200 -91.000 TYR 75 0.840 17.682 -8.439 -6.604 -99.200 -91.000 PHE 82 1.000 1.239 -2.183 6.330 -99.200 -91.000 PHE 90 1.000 1.405 -9.603 -3.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1pC1 PRO 712 HA 0.03 -0.14 0.15 -0.51 4.44 3.97 3n1pC1 PRO 712 HB2 0.01 0.03 -0.30 -0.04 2.28 1.97 3n1pC1 PRO 712 HB3 0.01 -0.03 -0.13 -0.04 2.02 1.84 3n1pC1 PRO 712 HG2 -0.04 -0.08 -0.18 -0.04 2.03 1.69 3n1pC1 PRO 712 HG3 -0.05 0.03 -0.14 -0.04 2.03 1.82 3n1pC1 PRO 712 HD2 0.02 0.15 -0.28 -0.04 3.68 3.53 3n1pC1 PRO 712 HD3 0.00 -0.13 -0.11 -0.04 3.65 3.37 3n1pC1 VAL 713 H 0.05 0.00 0.09 -0.55 8.24 7.83 3n1pC1 VAL 713 HA 0.01 0.27 0.99 -0.75 4.13 4.65 3n1pC1 VAL 713 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 3n1pC1 VAL 713 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 3n1pC1 VAL 713 HG23 0.03 -0.03 0.10 -0.04 0.95 1.00 3n1pC1 ALA 714 H 0.07 0.05 0.13 -0.55 8.40 8.11 3n1pC1 ALA 714 HA 0.07 0.08 0.64 -0.75 4.34 4.38 3n1pC1 ALA 714 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 3n1pC1 GLY 715 H 0.10 0.11 0.13 -0.55 8.43 8.23 3n1pC1 GLY 715 HA2 0.12 0.00 0.63 -0.51 4.01 4.25 3n1pC1 GLY 715 HA3 0.10 0.27 0.24 -0.51 4.01 4.11 3n1pC1 PRO 716 HA 0.40 0.13 0.56 -0.51 4.44 5.03 3n1pC1 PRO 716 HB2 -0.12 -0.05 -0.15 -0.04 2.28 1.92 3n1pC1 PRO 716 HB3 0.10 0.09 -0.02 -0.04 2.02 2.15 3n1pC1 PRO 716 HG2 -0.16 0.01 -0.21 -0.04 2.03 1.64 3n1pC1 PRO 716 HG3 0.15 0.05 -0.06 -0.04 2.03 2.12 3n1pC1 PRO 716 HD2 0.05 0.21 0.04 -0.04 3.68 3.94 3n1pC1 PRO 716 HD3 0.09 -0.08 0.24 -0.04 3.65 3.85 3n1pC1 TYR 717 H 0.36 0.50 0.22 -0.55 8.29 8.82 3n1pC1 TYR 717 HA 0.09 0.07 0.82 -0.75 4.56 4.79 3n1pC1 TYR 717 HB2 0.10 0.08 -0.08 -0.04 3.06 3.11 3n1pC1 TYR 717 HB3 0.11 -0.08 0.13 -0.04 2.98 3.10 3n1pC1 TYR 717 HD2 0.05 -0.06 0.01 -0.04 7.15 7.11 3n1pC1 TYR 717 HE2 0.00 -0.03 0.00 -0.04 6.85 6.79 3n1pC1 ILE 718 H -0.15 0.14 0.07 -0.55 8.25 7.76 3n1pC1 ILE 718 HA 0.16 0.11 0.62 -0.75 4.18 4.31 3n1pC1 ILE 718 HB -0.13 -0.00 0.03 -0.04 1.89 1.75 3n1pC1 ILE 718 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.28 3n1pC1 ILE 718 HG13 -0.05 -0.05 0.04 -0.04 1.21 1.10 3n1pC1 ILE 718 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 3n1pC1 ILE 718 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 3n1pC1 THR 719 H 0.10 0.50 0.38 -0.55 8.28 8.71 3n1pC1 THR 719 HA -0.27 0.16 0.68 -0.75 4.39 4.21 3n1pC1 THR 719 HB 0.10 -0.05 -0.06 -0.04 4.32 4.28 3n1pC1 THR 719 HG23 -0.28 -0.01 -0.11 -0.04 1.22 0.78 3n1pC1 PHE 720 H 0.15 0.24 0.21 -0.55 8.34 8.39 3n1pC1 PHE 720 HA 0.03 0.19 0.73 -0.75 4.62 4.82 3n1pC1 PHE 720 HB2 0.05 -0.09 -0.01 -0.04 3.15 3.06 3n1pC1 PHE 720 HB3 0.03 0.04 -0.06 -0.04 3.06 3.03 3n1pC1 PHE 720 HD2 0.03 -0.04 -0.05 -0.04 7.28 7.18 3n1pC1 PHE 720 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 3n1pC1 PHE 720 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 3n1pC1 THR 721 H 0.19 0.30 0.17 -0.55 8.28 8.40 3n1pC1 THR 721 HA 0.14 0.34 0.87 -0.75 4.39 4.98 3n1pC1 THR 721 HB 0.09 0.02 -0.00 -0.04 4.32 4.39 3n1pC1 THR 721 HG23 0.09 -0.01 -0.23 -0.04 1.22 1.03 3n1pC1 ASP 722 H 0.08 0.68 0.33 -0.55 8.40 8.93 3n1pC1 ASP 722 HA 0.06 0.08 0.55 -0.75 4.63 4.57 3n1pC1 ASP 722 HB2 0.05 0.07 -0.26 -0.04 2.71 2.54 3n1pC1 ASP 722 HB3 0.02 -0.04 -0.11 -0.04 2.70 2.53 3n1pC1 ALA 723 H 0.03 0.18 0.19 -0.55 8.40 8.26 3n1pC1 ALA 723 HA 0.02 0.06 0.82 -0.75 4.34 4.49 3n1pC1 ALA 723 HB3 0.03 0.14 0.22 -0.04 1.41 1.76 3n1pC1 VAL 724 H -0.00 0.42 0.35 -0.55 8.24 8.46 3n1pC1 VAL 724 HA -0.01 0.16 0.70 -0.75 4.13 4.22 3n1pC1 VAL 724 HB -0.01 -0.05 -0.07 -0.04 2.12 1.95 3n1pC1 VAL 724 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 3n1pC1 VAL 724 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 3n1pC1 ASN 725 H -0.00 0.27 0.16 -0.55 8.53 8.41 3n1pC1 ASN 725 HA -0.00 0.19 0.35 -0.75 4.76 4.55 3n1pC1 ASN 725 HB2 -0.01 -0.12 0.25 -0.04 2.88 2.96 3n1pC1 ASN 725 HB3 -0.01 0.28 0.06 -0.04 2.79 3.08 3n1pC1 ASN 725 HD21 -0.02 0.02 -0.13 -0.04 7.03 6.86 3n1pC1 ASN 725 HD22 -0.01 0.16 -0.27 -0.04 7.74 7.57 3n1pC1 GLU 726 H -0.00 0.21 0.16 -0.55 8.60 8.42 3n1pC1 GLU 726 HA 0.02 0.07 0.63 -0.75 4.29 4.26 3n1pC1 GLU 726 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 3n1pC1 GLU 726 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 3n1pC1 GLU 726 HG2 0.00 0.08 -0.02 -0.04 2.34 2.36 3n1pC1 GLU 726 HG3 0.01 0.01 -0.14 -0.04 2.34 2.19 3n1pC1 THR 727 H -0.01 -0.07 -0.13 -0.55 8.28 7.52 3n1pC1 THR 727 HA 0.01 0.32 0.64 -0.75 4.39 4.62 3n1pC1 THR 727 HB -0.04 -0.03 0.19 -0.04 4.32 4.40 3n1pC1 THR 727 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 3n1pC1 THR 728 H -0.02 0.02 -0.06 -0.55 8.28 7.67 3n1pC1 THR 728 HA -0.07 0.47 0.78 -0.75 4.39 4.81 3n1pC1 THR 728 HB -0.05 0.07 -0.03 -0.04 4.32 4.27 3n1pC1 THR 728 HG23 -0.03 -0.04 -0.24 -0.04 1.22 0.87 3n1pC1 ILE 729 H -0.09 0.60 0.27 -0.55 8.25 8.47 3n1pC1 ILE 729 HA -0.01 0.06 1.09 -0.75 4.18 4.57 3n1pC1 ILE 729 HB -0.09 -0.01 -0.01 -0.04 1.89 1.74 3n1pC1 ILE 729 HG12 0.01 0.04 -0.29 -0.04 1.49 1.20 3n1pC1 ILE 729 HG13 -0.07 -0.11 -0.52 -0.04 1.21 0.47 3n1pC1 ILE 729 HG23 0.03 0.03 -0.29 -0.04 0.93 0.66 3n1pC1 ILE 729 HD13 0.02 0.01 -0.30 -0.04 0.88 0.56 3n1pC1 MET 730 H 0.03 0.74 0.38 -0.55 8.47 9.07 3n1pC1 MET 730 HA 0.07 0.24 1.07 -0.75 4.52 5.16 3n1pC1 MET 730 HB2 0.04 -0.05 0.02 -0.04 2.15 2.11 3n1pC1 MET 730 HB3 0.03 0.02 0.09 -0.04 2.03 2.13 3n1pC1 MET 730 HG2 0.00 -0.03 -0.13 -0.04 2.63 2.42 3n1pC1 MET 730 HG3 0.12 0.06 -0.29 -0.04 2.56 2.41 3n1pC1 MET 730 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.89 3n1pC1 LEU 731 H 0.22 0.60 0.39 -0.55 8.37 9.03 3n1pC1 LEU 731 HA 0.20 0.29 0.84 -0.75 4.35 4.93 3n1pC1 LEU 731 HB2 0.21 0.08 0.14 -0.04 1.64 2.02 3n1pC1 LEU 731 HB3 0.15 -0.04 -0.18 -0.04 1.64 1.53 3n1pC1 LEU 731 HG 0.49 -0.06 -0.22 -0.04 1.64 1.81 3n1pC1 LEU 731 HD13 0.07 0.01 -0.21 -0.04 0.93 0.76 3n1pC1 LEU 731 HD23 0.18 0.01 -0.20 -0.04 0.89 0.84 3n1pC1 LYS 732 H 0.28 0.59 0.43 -0.55 8.42 9.16 3n1pC1 LYS 732 HA 0.10 0.29 1.09 -0.75 4.32 5.05 3n1pC1 LYS 732 HB2 0.26 -0.11 0.08 -0.04 1.87 2.06 3n1pC1 LYS 732 HB3 0.17 0.10 0.19 -0.04 1.79 2.21 3n1pC1 LYS 732 HG2 0.13 0.04 -0.15 -0.04 1.46 1.44 3n1pC1 LYS 732 HG3 0.15 -0.05 -0.26 -0.04 1.46 1.26 3n1pC1 LYS 732 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.66 3n1pC1 LYS 732 HD3 0.17 0.03 -0.04 -0.04 1.68 1.80 3n1pC1 LYS 732 HE2 -0.31 -0.02 -0.09 -0.04 2.99 2.53 3n1pC1 LYS 732 HE3 -0.13 -0.01 -0.11 -0.04 2.99 2.69 3n1pC1 TRP 733 H -0.27 0.67 0.38 -0.55 7.97 8.21 3n1pC1 TRP 733 HA 0.04 0.03 0.81 -0.75 4.62 4.74 3n1pC1 TRP 733 HB2 -0.01 -0.03 -0.25 -0.04 3.23 2.90 3n1pC1 TRP 733 HB3 -0.03 0.01 -0.35 -0.04 3.23 2.82 3n1pC1 TRP 733 HD1 -0.16 0.06 -0.41 -0.04 7.22 6.67 3n1pC1 TRP 733 HE1 -1.60 0.03 -0.17 -0.04 10.20 8.42 3n1pC1 TRP 733 HE3 0.00 -0.08 -0.58 -0.04 7.59 6.89 3n1pC1 TRP 733 HZ2 -0.44 0.10 -0.17 -0.04 7.44 6.88 3n1pC1 TRP 733 HZ3 0.03 0.01 -0.36 -0.04 7.13 6.76 3n1pC1 TRP 733 HH2 -0.14 0.02 -0.39 -0.04 7.19 6.64 3n1pC1 MET 734 H 0.33 0.50 0.33 -0.55 8.47 9.08 3n1pC1 MET 734 HA 0.11 0.21 0.95 -0.75 4.52 5.03 3n1pC1 MET 734 HB2 0.10 -0.00 0.10 -0.04 2.15 2.32 3n1pC1 MET 734 HB3 0.13 -0.00 0.01 -0.04 2.03 2.12 3n1pC1 MET 734 HG2 0.31 0.06 0.09 -0.04 2.63 3.04 3n1pC1 MET 734 HG3 0.19 -0.02 -0.32 -0.04 2.56 2.37 3n1pC1 MET 734 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 3n1pC1 TYR 735 H 0.20 0.28 0.14 -0.55 8.29 8.36 3n1pC1 TYR 735 HA 0.17 0.08 0.46 -0.75 4.56 4.52 3n1pC1 TYR 735 HB2 0.31 0.06 -0.06 -0.04 3.06 3.33 3n1pC1 TYR 735 HB3 0.29 0.00 -0.10 -0.04 2.98 3.13 3n1pC1 TYR 735 HD2 0.17 0.04 -0.23 -0.04 7.15 7.10 3n1pC1 TYR 735 HE2 0.06 0.09 -0.18 -0.04 6.85 6.79 3n1pC1 ILE 736 H -0.44 0.25 0.08 -0.55 8.25 7.59 3n1pC1 ILE 736 HA -0.28 0.23 0.95 -0.75 4.18 4.33 3n1pC1 ILE 736 HB -0.13 0.05 0.05 -0.04 1.89 1.82 3n1pC1 ILE 736 HG12 -0.17 0.01 0.17 -0.04 1.49 1.46 3n1pC1 ILE 736 HG13 -0.09 0.01 0.03 -0.04 1.21 1.12 3n1pC1 ILE 736 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 3n1pC1 ILE 736 HD13 -0.07 -0.02 0.03 -0.04 0.88 0.77 3n1pC1 PRO 737 HA -0.16 0.09 0.49 -0.51 4.44 4.35 3n1pC1 PRO 737 HB2 -0.02 -0.10 0.17 -0.04 2.28 2.29 3n1pC1 PRO 737 HB3 0.05 0.15 0.10 -0.04 2.02 2.28 3n1pC1 PRO 737 HG2 0.01 0.09 0.04 -0.04 2.03 2.12 3n1pC1 PRO 737 HG3 0.11 0.14 0.02 -0.04 2.03 2.25 3n1pC1 PRO 737 HD2 -0.10 0.11 0.08 -0.04 3.68 3.73 3n1pC1 PRO 737 HD3 -0.15 0.26 0.16 -0.04 3.65 3.88 3n1pC1 ALA 738 H -0.02 -0.09 0.08 -0.55 8.40 7.83 3n1pC1 ALA 738 HA -0.02 0.06 0.36 -0.75 4.34 3.99 3n1pC1 ALA 738 HB3 -0.03 0.12 0.07 -0.04 1.41 1.52 3n1pC1 SER 739 H -0.07 1.09 -0.57 -0.55 8.46 8.36 3n1pC1 SER 739 HA -0.02 0.11 0.62 -0.75 4.49 4.45 3n1pC1 SER 739 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.96 3n1pC1 SER 739 HB3 -0.05 0.05 0.13 -0.04 3.93 4.02 3n1pC1 ASN 740 H -0.01 -0.12 -0.39 -0.55 8.53 7.46 3n1pC1 ASN 740 HA 0.03 0.28 0.73 -0.75 4.76 5.05 3n1pC1 ASN 740 HB2 0.14 -0.03 0.07 -0.04 2.88 3.02 3n1pC1 ASN 740 HB3 0.08 0.06 0.19 -0.04 2.79 3.08 3n1pC1 ASN 740 HD21 0.27 0.60 0.04 -0.04 7.03 7.90 3n1pC1 ASN 740 HD22 0.44 -0.01 -0.07 -0.04 7.74 8.06 3n1pC1 ASN 741 H 0.00 0.48 -0.44 -0.55 8.53 8.02 3n1pC1 ASN 741 HA 0.00 0.12 0.34 -0.75 4.76 4.46 3n1pC1 ASN 741 HB2 0.01 0.14 -0.19 -0.04 2.88 2.79 3n1pC1 ASN 741 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 3n1pC1 ASN 741 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 3n1pC1 ASN 741 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 3n1pC1 ASN 742 H 0.01 -0.42 -0.39 -0.55 8.53 7.18 3n1pC1 ASN 742 HA 0.02 -0.07 0.30 -0.75 4.76 4.25 3n1pC1 ASN 742 HB2 0.00 0.24 -0.20 -0.04 2.88 2.88 3n1pC1 ASN 742 HB3 0.01 0.05 0.22 -0.04 2.79 3.02 3n1pC1 ASN 742 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 3n1pC1 ASN 742 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 3n1pC1 THR 743 H 0.02 0.38 -0.26 -0.55 8.28 7.87 3n1pC1 THR 743 HA -0.01 0.06 0.37 -0.75 4.39 4.06 3n1pC1 THR 743 HB -0.03 0.04 0.06 -0.04 4.32 4.35 3n1pC1 THR 743 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 3n1pC1 PRO 744 HA -0.09 0.09 0.49 -0.51 4.44 4.43 3n1pC1 PRO 744 HB2 -0.20 -0.01 -0.03 -0.04 2.28 2.00 3n1pC1 PRO 744 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 3n1pC1 PRO 744 HG2 -0.11 -0.05 0.10 -0.04 2.03 1.92 3n1pC1 PRO 744 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 3n1pC1 PRO 744 HD2 -0.05 0.06 0.21 -0.04 3.68 3.86 3n1pC1 PRO 744 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 3n1pC1 ILE 745 H -0.22 0.19 0.20 -0.55 8.25 7.88 3n1pC1 ILE 745 HA -0.52 0.25 1.03 -0.75 4.18 4.19 3n1pC1 ILE 745 HB -0.28 0.01 0.17 -0.04 1.89 1.75 3n1pC1 ILE 745 HG12 -0.28 0.11 -0.23 -0.04 1.49 1.04 3n1pC1 ILE 745 HG13 -0.11 0.08 -0.23 -0.04 1.21 0.90 3n1pC1 ILE 745 HG23 -0.81 -0.05 0.03 -0.04 0.93 0.06 3n1pC1 ILE 745 HD13 -0.63 -0.02 -0.08 -0.04 0.88 0.11 3n1pC1 HIS 746 H -0.68 0.63 0.41 -0.55 8.41 8.22 3n1pC1 HIS 746 HA -0.27 0.13 0.80 -0.75 4.63 4.53 3n1pC1 HIS 746 HB2 -0.27 0.05 0.04 -0.04 3.26 3.05 3n1pC1 HIS 746 HB3 -0.14 -0.00 0.17 -0.04 3.20 3.19 3n1pC1 HIS 746 HD2 -0.10 0.06 -0.13 -0.04 6.97 6.75 3n1pC1 HIS 746 HE1 -0.02 -0.07 0.07 -0.04 7.75 7.68 3n1pC1 GLY 747 H -0.92 0.16 -0.07 -0.55 8.43 7.05 3n1pC1 GLY 747 HA2 -0.54 -0.14 0.09 -0.51 4.01 2.91 3n1pC1 GLY 747 HA3 -0.57 0.31 0.98 -0.51 4.01 4.22 3n1pC1 PHE 748 H -0.10 0.51 0.24 -0.55 8.34 8.43 3n1pC1 PHE 748 HA -0.15 0.21 1.00 -0.75 4.62 4.93 3n1pC1 PHE 748 HB2 -0.22 -0.06 -0.12 -0.04 3.15 2.71 3n1pC1 PHE 748 HB3 -0.35 0.04 -0.09 -0.04 3.06 2.62 3n1pC1 PHE 748 HD2 -0.03 0.01 -0.25 -0.04 7.28 6.96 3n1pC1 PHE 748 HE2 -0.03 -0.00 -0.10 -0.04 7.38 7.21 3n1pC1 PHE 748 HZ 0.12 0.03 -0.11 -0.04 7.32 7.31 3n1pC1 TYR 749 H 0.20 0.76 0.35 -0.55 8.29 9.04 3n1pC1 TYR 749 HA -0.08 0.34 1.07 -0.75 4.56 5.13 3n1pC1 TYR 749 HB2 0.11 -0.01 0.14 -0.04 3.06 3.27 3n1pC1 TYR 749 HB3 -0.45 0.00 -0.05 -0.04 2.98 2.44 3n1pC1 TYR 749 HD2 -0.10 0.05 -0.12 -0.04 7.15 6.94 3n1pC1 TYR 749 HE2 -0.45 -0.02 -0.16 -0.04 6.85 6.19 3n1pC1 ILE 750 H -0.07 0.63 0.25 -0.55 8.25 8.51 3n1pC1 ILE 750 HA -0.03 0.17 1.05 -0.75 4.18 4.62 3n1pC1 ILE 750 HB -0.11 -0.05 0.07 -0.04 1.89 1.75 3n1pC1 ILE 750 HG12 -0.19 -0.03 -0.21 -0.04 1.49 1.03 3n1pC1 ILE 750 HG13 -0.34 0.04 -0.18 -0.04 1.21 0.68 3n1pC1 ILE 750 HG23 0.06 0.00 -0.28 -0.04 0.93 0.67 3n1pC1 ILE 750 HD13 -0.38 -0.04 -0.40 -0.04 0.88 0.02 3n1pC1 TYR 751 H 0.26 0.73 0.40 -0.55 8.29 9.13 3n1pC1 TYR 751 HA 0.13 0.38 0.99 -0.75 4.56 5.31 3n1pC1 TYR 751 HB2 -0.18 -0.01 0.06 -0.04 3.06 2.88 3n1pC1 TYR 751 HB3 -0.26 -0.02 -0.03 -0.04 2.98 2.63 3n1pC1 TYR 751 HD2 0.05 0.06 -0.18 -0.04 7.15 7.04 3n1pC1 TYR 751 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 3n1pC1 TYR 752 H 0.11 0.54 0.34 -0.55 8.29 8.73 3n1pC1 TYR 752 HA 0.33 0.44 0.83 -0.75 4.56 5.41 3n1pC1 TYR 752 HB2 0.10 -0.05 -0.03 -0.04 3.06 3.04 3n1pC1 TYR 752 HB3 0.11 0.03 -0.10 -0.04 2.98 2.97 3n1pC1 TYR 752 HD2 -0.04 -0.01 -0.35 -0.04 7.15 6.71 3n1pC1 TYR 752 HE2 -0.02 0.03 -0.21 -0.04 6.85 6.61 3n1pC1 ARG 753 H 0.32 0.45 0.27 -0.55 8.46 8.95 3n1pC1 ARG 753 HA 0.02 0.20 0.77 -0.75 4.34 4.57 3n1pC1 ARG 753 HB2 -0.67 0.00 -0.39 -0.04 1.90 0.80 3n1pC1 ARG 753 HB3 -0.74 -0.05 -0.16 -0.04 1.80 0.82 3n1pC1 ARG 753 HG2 -0.24 0.17 -0.31 -0.04 1.67 1.26 3n1pC1 ARG 753 HG3 -0.25 0.09 -0.15 -0.04 1.67 1.32 3n1pC1 ARG 753 HD2 -0.29 -0.12 -0.25 -0.04 3.22 2.52 3n1pC1 ARG 753 HD3 -0.69 -0.09 -0.30 -0.04 3.22 2.10 3n1pC1 PRO 754 HA -0.58 0.23 0.65 -0.51 4.44 4.23 3n1pC1 PRO 754 HB2 -0.14 -0.04 0.08 -0.04 2.28 2.15 3n1pC1 PRO 754 HB3 -0.23 0.03 0.12 -0.04 2.02 1.90 3n1pC1 PRO 754 HG2 -0.04 0.05 0.10 -0.04 2.03 2.09 3n1pC1 PRO 754 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 3n1pC1 PRO 754 HD2 -0.08 0.14 0.21 -0.04 3.68 3.91 3n1pC1 PRO 754 HD3 0.10 0.18 0.20 -0.04 3.65 4.09 3n1pC1 THR 755 H -0.23 0.66 0.26 -0.55 8.28 8.42 3n1pC1 THR 755 HA -0.07 0.10 0.25 -0.75 4.39 3.91 3n1pC1 THR 755 HB -0.08 -0.05 -0.02 -0.04 4.32 4.14 3n1pC1 THR 755 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3n1pC1 ASP 756 H -0.12 0.03 -0.36 -0.55 8.40 7.41 3n1pC1 ASP 756 HA -0.06 0.07 0.33 -0.75 4.63 4.21 3n1pC1 ASP 756 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.58 3n1pC1 ASP 756 HB3 -0.06 0.01 0.12 -0.04 2.70 2.73 3n1pC1 SER 757 H -0.10 0.52 -0.74 -0.55 8.46 7.58 3n1pC1 SER 757 HA -0.07 0.09 0.93 -0.75 4.49 4.68 3n1pC1 SER 757 HB2 -0.09 -0.03 -0.01 -0.04 3.95 3.79 3n1pC1 SER 757 HB3 -0.14 0.23 0.03 -0.04 3.93 4.01 3n1pC1 ASP 758 H -0.06 0.07 0.14 -0.55 8.40 8.00 3n1pC1 ASP 758 HA -0.06 0.27 0.84 -0.75 4.63 4.92 3n1pC1 ASP 758 HB2 -0.03 -0.03 0.01 -0.04 2.71 2.62 3n1pC1 ASP 758 HB3 -0.03 -0.01 0.12 -0.04 2.70 2.74 3n1pC1 ASN 759 H -0.07 0.06 0.04 -0.55 8.53 8.01 3n1pC1 ASN 759 HA -0.03 0.18 0.80 -0.75 4.76 4.96 3n1pC1 ASN 759 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 3n1pC1 ASN 759 HB3 -0.05 0.01 0.11 -0.04 2.79 2.82 3n1pC1 ASN 759 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 3n1pC1 ASN 759 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 3n1pC1 ASP 760 H -0.00 0.24 0.14 -0.55 8.40 8.23 3n1pC1 ASP 760 HA 0.15 0.11 0.22 -0.75 4.63 4.36 3n1pC1 ASP 760 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 3n1pC1 ASP 760 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 3n1pC1 SER 761 H -0.01 -0.00 -0.78 -0.55 8.46 7.13 3n1pC1 SER 761 HA 0.03 0.21 0.71 -0.75 4.49 4.69 3n1pC1 SER 761 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.84 3n1pC1 SER 761 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 3n1pC1 ASP 762 H -0.05 0.39 -0.15 -0.55 8.40 8.04 3n1pC1 ASP 762 HA -0.04 0.18 0.68 -0.75 4.63 4.69 3n1pC1 ASP 762 HB2 -0.16 0.11 0.05 -0.04 2.71 2.66 3n1pC1 ASP 762 HB3 -0.10 -0.02 0.12 -0.04 2.70 2.66 3n1pC1 TYR 763 H 0.10 0.06 -0.35 -0.55 8.29 7.55 3n1pC1 TYR 763 HA -0.04 0.15 0.46 -0.75 4.56 4.39 3n1pC1 TYR 763 HB2 -0.00 0.05 0.00 -0.04 3.06 3.07 3n1pC1 TYR 763 HB3 0.18 0.05 -0.10 -0.04 2.98 3.07 3n1pC1 TYR 763 HD2 -0.02 0.03 -0.20 -0.04 7.15 6.92 3n1pC1 TYR 763 HE2 -0.06 0.02 -0.26 -0.04 6.85 6.51 3n1pC1 LYS 764 H -0.20 0.66 0.44 -0.55 8.42 8.76 3n1pC1 LYS 764 HA -0.11 0.13 0.82 -0.75 4.32 4.42 3n1pC1 LYS 764 HB2 -0.27 0.04 0.14 -0.04 1.87 1.74 3n1pC1 LYS 764 HB3 -1.01 -0.02 0.06 -0.04 1.79 0.78 3n1pC1 LYS 764 HG2 -0.14 -0.00 0.09 -0.04 1.46 1.37 3n1pC1 LYS 764 HG3 -0.10 0.01 0.14 -0.04 1.46 1.46 3n1pC1 LYS 764 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 3n1pC1 LYS 764 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 3n1pC1 LYS 764 HE2 -0.18 -0.00 -0.02 -0.04 2.99 2.75 3n1pC1 LYS 764 HE3 0.20 -0.01 -0.04 -0.04 2.99 3.10 3n1pC1 LYS 765 H -0.12 0.18 0.18 -0.55 8.42 8.10 3n1pC1 LYS 765 HA -0.24 0.32 1.00 -0.75 4.32 4.65 3n1pC1 LYS 765 HB2 -0.34 0.05 -0.24 -0.04 1.87 1.30 3n1pC1 LYS 765 HB3 -0.15 -0.03 0.02 -0.04 1.79 1.59 3n1pC1 LYS 765 HG2 -0.11 -0.02 -0.40 -0.04 1.46 0.88 3n1pC1 LYS 765 HG3 -0.57 -0.02 -0.11 -0.04 1.46 0.72 3n1pC1 LYS 765 HD2 -0.22 -0.02 -0.12 -0.04 1.69 1.28 3n1pC1 LYS 765 HD3 -0.78 -0.01 -0.13 -0.04 1.68 0.71 3n1pC1 LYS 765 HE2 -0.36 0.00 -0.12 -0.04 2.99 2.47 3n1pC1 LYS 765 HE3 -0.14 0.03 -0.12 -0.04 2.99 2.72 3n1pC1 ASP 766 H -0.04 0.43 0.30 -0.55 8.40 8.54 3n1pC1 ASP 766 HA 0.04 0.16 0.91 -0.75 4.63 4.99 3n1pC1 ASP 766 HB2 0.04 0.04 0.07 -0.04 2.71 2.82 3n1pC1 ASP 766 HB3 -0.09 0.00 -0.03 -0.04 2.70 2.54 3n1pC1 MET 767 H -0.01 0.18 0.18 -0.55 8.47 8.27 3n1pC1 MET 767 HA -0.02 0.35 1.13 -0.75 4.52 5.22 3n1pC1 MET 767 HB2 0.02 -0.04 0.14 -0.04 2.15 2.22 3n1pC1 MET 767 HB3 0.01 0.02 -0.04 -0.04 2.03 1.98 3n1pC1 MET 767 HG2 -0.04 0.09 -0.04 -0.04 2.63 2.60 3n1pC1 MET 767 HG3 0.14 -0.04 -0.15 -0.04 2.56 2.47 3n1pC1 MET 767 HE3 0.09 0.01 -0.06 -0.04 2.10 2.10 3n1pC1 VAL 768 H -0.02 0.55 0.35 -0.55 8.24 8.56 3n1pC1 VAL 768 HA -0.03 0.17 0.86 -0.75 4.13 4.37 3n1pC1 VAL 768 HB 0.10 0.01 0.11 -0.04 2.12 2.30 3n1pC1 VAL 768 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.51 3n1pC1 VAL 768 HG23 0.20 0.01 -0.13 -0.04 0.95 0.99 3n1pC1 GLU 769 H 0.02 0.13 0.17 -0.55 8.60 8.37 3n1pC1 GLU 769 HA -0.08 0.26 0.70 -0.75 4.29 4.42 3n1pC1 GLU 769 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 3n1pC1 GLU 769 HB3 -0.02 0.10 0.08 -0.04 1.99 2.11 3n1pC1 GLU 769 HG2 -0.01 -0.00 0.15 -0.04 2.34 2.43 3n1pC1 GLU 769 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 3n1pC1 GLY 770 H -0.17 0.25 -0.06 -0.55 8.43 7.91 3n1pC1 GLY 770 HA2 -0.23 0.10 0.29 -0.51 4.01 3.66 3n1pC1 GLY 770 HA3 -0.28 0.14 0.29 -0.51 4.01 3.65 3n1pC1 ASP 771 H 0.06 0.03 -1.00 -0.55 8.40 6.94 3n1pC1 ASP 771 HA 0.09 0.24 0.85 -0.75 4.63 5.06 3n1pC1 ASP 771 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 3n1pC1 ASP 771 HB3 0.05 0.01 0.15 -0.04 2.70 2.86 3n1pC1 LYS 772 H 0.21 0.38 -0.03 -0.55 8.42 8.43 3n1pC1 LYS 772 HA 0.00 0.17 0.96 -0.75 4.32 4.70 3n1pC1 LYS 772 HB2 -0.44 0.05 0.10 -0.04 1.87 1.55 3n1pC1 LYS 772 HB3 -0.23 0.03 0.05 -0.04 1.79 1.60 3n1pC1 LYS 772 HG2 0.05 -0.11 0.06 -0.04 1.46 1.41 3n1pC1 LYS 772 HG3 0.15 0.07 0.08 -0.04 1.46 1.72 3n1pC1 LYS 772 HD2 -0.03 -0.30 0.15 -0.04 1.69 1.48 3n1pC1 LYS 772 HD3 -0.17 0.12 0.09 -0.04 1.68 1.69 3n1pC1 LYS 772 HE2 -0.27 0.05 0.02 -0.04 2.99 2.75 3n1pC1 LYS 772 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 3n1pC1 TYR 773 H -0.20 0.14 0.16 -0.55 8.29 7.84 3n1pC1 TYR 773 HA -1.22 0.23 0.79 -0.75 4.56 3.60 3n1pC1 TYR 773 HB2 -0.41 0.14 0.26 -0.04 3.06 3.01 3n1pC1 TYR 773 HB3 -0.21 0.01 0.02 -0.04 2.98 2.76 3n1pC1 TYR 773 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.09 3n1pC1 TYR 773 HE2 0.03 0.00 -0.01 -0.04 6.85 6.82 3n1pC1 TRP 774 H -0.87 0.14 -0.01 -0.55 7.97 6.69 3n1pC1 TRP 774 HA -0.50 0.28 0.89 -0.75 4.62 4.54 3n1pC1 TRP 774 HB2 -0.25 0.05 0.11 -0.04 3.23 3.10 3n1pC1 TRP 774 HB3 -0.65 0.01 -0.14 -0.04 3.23 2.41 3n1pC1 TRP 774 HD1 -2.24 -0.11 -0.03 -0.04 7.22 4.80 3n1pC1 TRP 774 HE1 -0.28 0.02 0.00 -0.04 10.20 9.91 3n1pC1 TRP 774 HE3 -0.11 0.06 -0.20 -0.04 7.59 7.29 3n1pC1 TRP 774 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.30 3n1pC1 TRP 774 HZ3 -0.09 -0.01 -0.13 -0.04 7.13 6.85 3n1pC1 TRP 774 HH2 -0.06 0.00 -0.05 -0.04 7.19 7.04 3n1pC1 HIS 775 H 0.41 0.57 0.37 -0.55 8.41 9.22 3n1pC1 HIS 775 HA -0.27 0.07 0.59 -0.75 4.63 4.26 3n1pC1 HIS 775 HB2 0.17 0.11 -0.24 -0.04 3.26 3.27 3n1pC1 HIS 775 HB3 0.28 -0.00 -0.19 -0.04 3.20 3.24 3n1pC1 HIS 775 HD2 -0.03 -0.02 -0.35 -0.04 6.97 6.52 3n1pC1 HIS 775 HE1 -0.04 0.01 0.02 -0.04 7.75 7.70 3n1pC1 SER 776 H -1.09 0.23 0.13 -0.55 8.46 7.19 3n1pC1 SER 776 HA -0.11 0.31 1.05 -0.75 4.49 4.98 3n1pC1 SER 776 HB2 -0.16 -0.01 0.08 -0.04 3.95 3.81 3n1pC1 SER 776 HB3 -0.08 -0.01 -0.12 -0.04 3.93 3.68 3n1pC1 ILE 777 H -0.14 0.73 0.26 -0.55 8.25 8.55 3n1pC1 ILE 777 HA -0.13 0.12 0.77 -0.75 4.18 4.18 3n1pC1 ILE 777 HB -0.29 -0.09 0.14 -0.04 1.89 1.60 3n1pC1 ILE 777 HG12 -0.13 0.02 -0.15 -0.04 1.49 1.19 3n1pC1 ILE 777 HG13 -0.04 -0.02 -0.12 -0.04 1.21 0.98 3n1pC1 ILE 777 HG23 -0.90 0.03 -0.19 -0.04 0.93 -0.17 3n1pC1 ILE 777 HD13 -0.40 0.01 -0.19 -0.04 0.88 0.26 3n1pC1 SER 778 H -0.02 0.18 0.17 -0.55 8.46 8.25 3n1pC1 SER 778 HA -0.02 0.17 0.89 -0.75 4.49 4.77 3n1pC1 SER 778 HB2 0.16 -0.05 0.10 -0.04 3.95 4.12 3n1pC1 SER 778 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 3n1pC1 HIS 779 H -0.05 0.08 0.18 -0.55 8.41 8.07 3n1pC1 HIS 779 HA 0.02 0.00 0.38 -0.75 4.63 4.27 3n1pC1 HIS 779 HB2 0.04 0.20 -0.06 -0.04 3.26 3.41 3n1pC1 HIS 779 HB3 0.04 0.00 0.23 -0.04 3.20 3.43 3n1pC1 HIS 779 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 3n1pC1 HIS 779 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3n1pC1 LEU 780 H -0.00 0.48 -0.01 -0.55 8.37 8.30 3n1pC1 LEU 780 HA 0.08 0.17 0.71 -0.75 4.35 4.57 3n1pC1 LEU 780 HB2 -0.06 -0.08 -0.30 -0.04 1.64 1.16 3n1pC1 LEU 780 HB3 -0.14 -0.07 -0.02 -0.04 1.64 1.38 3n1pC1 LEU 780 HG -0.18 0.07 -0.43 -0.04 1.64 1.06 3n1pC1 LEU 780 HD13 -0.54 -0.04 -0.23 -0.04 0.93 0.08 3n1pC1 LEU 780 HD23 -0.30 0.02 -0.20 -0.04 0.89 0.36 3n1pC1 GLN 781 H 0.35 0.11 0.07 -0.55 8.47 8.45 3n1pC1 GLN 781 HA 0.09 0.19 0.77 -0.75 4.36 4.66 3n1pC1 GLN 781 HB2 0.18 -0.05 0.05 -0.04 2.15 2.29 3n1pC1 GLN 781 HB3 0.12 -0.01 -0.05 -0.04 2.02 2.04 3n1pC1 GLN 781 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.36 3n1pC1 GLN 781 HG3 0.05 0.09 0.02 -0.04 2.39 2.52 3n1pC1 GLN 781 HE21 0.04 -0.03 0.01 -0.04 6.97 6.94 3n1pC1 GLN 781 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 3n1pC1 PRO 782 HA 0.05 0.31 0.64 -0.51 4.44 4.92 3n1pC1 PRO 782 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 3n1pC1 PRO 782 HB3 0.02 -0.03 0.15 -0.04 2.02 2.13 3n1pC1 PRO 782 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 3n1pC1 PRO 782 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 3n1pC1 PRO 782 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 3n1pC1 PRO 782 HD3 0.04 0.20 0.29 -0.04 3.65 4.14 3n1pC1 GLU 783 H 0.05 0.37 0.14 -0.55 8.60 8.61 3n1pC1 GLU 783 HA 0.03 0.03 0.00 -0.75 4.29 3.61 3n1pC1 GLU 783 HB2 0.02 -0.15 -0.14 -0.04 2.09 1.78 3n1pC1 GLU 783 HB3 0.02 0.15 0.02 -0.04 1.99 2.14 3n1pC1 GLU 783 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 3n1pC1 GLU 783 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 3n1pC1 THR 784 H 0.09 0.13 -0.06 -0.55 8.28 7.89 3n1pC1 THR 784 HA -0.03 0.16 0.94 -0.75 4.39 4.70 3n1pC1 THR 784 HB 0.15 0.10 -0.04 -0.04 4.32 4.49 3n1pC1 THR 784 HG23 -0.39 0.00 -0.06 -0.04 1.22 0.73 3n1pC1 SER 785 H -0.12 0.13 0.16 -0.55 8.46 8.09 3n1pC1 SER 785 HA 0.05 0.19 0.78 -0.75 4.49 4.75 3n1pC1 SER 785 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 3n1pC1 SER 785 HB3 -0.07 -0.07 0.09 -0.04 3.93 3.84 3n1pC1 TYR 786 H 0.16 0.68 0.32 -0.55 8.29 8.90 3n1pC1 TYR 786 HA 0.04 0.16 1.09 -0.75 4.56 5.09 3n1pC1 TYR 786 HB2 0.08 0.06 0.02 -0.04 3.06 3.17 3n1pC1 TYR 786 HB3 0.14 0.04 -0.12 -0.04 2.98 2.99 3n1pC1 TYR 786 HD2 0.10 0.03 -0.34 -0.04 7.15 6.89 3n1pC1 TYR 786 HE2 0.08 0.07 -0.10 -0.04 6.85 6.85 3n1pC1 ASP 787 H 0.11 0.68 0.29 -0.55 8.40 8.93 3n1pC1 ASP 787 HA 0.13 0.16 0.84 -0.75 4.63 5.01 3n1pC1 ASP 787 HB2 0.09 -0.04 0.03 -0.04 2.71 2.75 3n1pC1 ASP 787 HB3 0.17 0.00 -0.05 -0.04 2.70 2.78 3n1pC1 ILE 788 H 0.15 0.67 0.30 -0.55 8.25 8.82 3n1pC1 ILE 788 HA 0.27 0.37 1.15 -0.75 4.18 5.21 3n1pC1 ILE 788 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 3n1pC1 ILE 788 HG12 0.19 0.05 -0.15 -0.04 1.49 1.53 3n1pC1 ILE 788 HG13 0.20 -0.06 -0.71 -0.04 1.21 0.61 3n1pC1 ILE 788 HG23 0.10 0.01 -0.17 -0.04 0.93 0.82 3n1pC1 ILE 788 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.70 3n1pC1 LYS 789 H 0.14 0.57 0.28 -0.55 8.42 8.86 3n1pC1 LYS 789 HA 0.04 0.21 0.69 -0.75 4.32 4.51 3n1pC1 LYS 789 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 3n1pC1 LYS 789 HB3 -0.04 -0.02 -0.09 -0.04 1.79 1.60 3n1pC1 LYS 789 HG2 -0.37 -0.04 -0.14 -0.04 1.46 0.87 3n1pC1 LYS 789 HG3 -0.28 -0.02 -0.20 -0.04 1.46 0.92 3n1pC1 LYS 789 HD2 -0.75 0.03 -0.07 -0.04 1.69 0.86 3n1pC1 LYS 789 HD3 -0.38 -0.01 -0.11 -0.04 1.68 1.13 3n1pC1 LYS 789 HE2 -1.63 -0.02 -0.13 -0.04 2.99 1.16 3n1pC1 LYS 789 HE3 -1.75 0.01 -0.10 -0.04 2.99 1.11 3n1pC1 MET 790 H 0.09 0.20 0.26 -0.55 8.47 8.48 3n1pC1 MET 790 HA 0.28 0.22 0.94 -0.75 4.52 5.20 3n1pC1 MET 790 HB2 -0.21 0.11 0.13 -0.04 2.15 2.14 3n1pC1 MET 790 HB3 -0.16 -0.02 -0.17 -0.04 2.03 1.64 3n1pC1 MET 790 HG2 -0.15 -0.05 -0.11 -0.04 2.63 2.27 3n1pC1 MET 790 HG3 -0.19 0.00 -0.29 -0.04 2.56 2.04 3n1pC1 MET 790 HE3 -1.44 0.01 -0.23 -0.04 2.10 0.40 3n1pC1 GLN 791 H 0.14 0.50 0.37 -0.55 8.47 8.93 3n1pC1 GLN 791 HA 0.06 0.11 0.68 -0.75 4.36 4.45 3n1pC1 GLN 791 HB2 -0.02 0.11 -0.02 -0.04 2.15 2.18 3n1pC1 GLN 791 HB3 -0.14 0.10 -0.23 -0.04 2.02 1.71 3n1pC1 GLN 791 HG2 0.44 -0.08 -0.08 -0.04 2.40 2.65 3n1pC1 GLN 791 HG3 0.36 -0.08 -0.07 -0.04 2.39 2.55 3n1pC1 GLN 791 HE21 -0.94 -0.08 -0.10 -0.04 6.97 5.80 3n1pC1 GLN 791 HE22 -0.72 0.21 -0.23 -0.04 7.69 6.90 3n1pC1 CYS 792 H 0.06 0.17 0.19 -0.55 8.50 8.37 3n1pC1 CYS 792 HA -0.09 0.21 1.04 -0.75 4.58 4.98 3n1pC1 CYS 792 HB2 -0.52 0.02 0.16 -0.04 2.97 2.59 3n1pC1 CYS 792 HB3 0.07 -0.03 0.06 -0.04 2.97 3.03 3n1pC1 PHE 793 H -0.64 0.40 0.31 -0.55 8.34 7.86 3n1pC1 PHE 793 HA -0.10 0.21 0.73 -0.75 4.62 4.70 3n1pC1 PHE 793 HB2 -0.00 0.16 -0.11 -0.04 3.15 3.16 3n1pC1 PHE 793 HB3 -0.01 -0.00 -0.40 -0.04 3.06 2.61 3n1pC1 PHE 793 HD2 -0.28 0.04 -0.41 -0.04 7.28 6.59 3n1pC1 PHE 793 HE2 -0.47 0.02 -0.35 -0.04 7.38 6.54 3n1pC1 PHE 793 HZ -0.31 0.04 -0.16 -0.04 7.32 6.85 3n1pC1 ASN 794 H 0.13 0.54 0.26 -0.55 8.53 8.90 3n1pC1 ASN 794 HA 0.06 0.05 0.51 -0.75 4.76 4.62 3n1pC1 ASN 794 HB2 -0.14 -0.18 0.24 -0.04 2.88 2.76 3n1pC1 ASN 794 HB3 -0.42 0.28 0.17 -0.04 2.79 2.78 3n1pC1 ASN 794 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 3n1pC1 ASN 794 HD22 -0.14 0.42 0.01 -0.04 7.74 7.99 3n1pC1 GLU 795 H 0.32 0.19 0.15 -0.55 8.60 8.71 3n1pC1 GLU 795 HA 0.14 0.11 0.37 -0.75 4.29 4.14 3n1pC1 GLU 795 HB2 0.11 0.02 0.07 -0.04 2.09 2.24 3n1pC1 GLU 795 HB3 0.05 0.04 0.13 -0.04 1.99 2.18 3n1pC1 GLU 795 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 3n1pC1 GLU 795 HG3 0.13 -0.06 0.10 -0.04 2.34 2.47 3n1pC1 GLY 796 H 0.08 -0.03 -0.62 -0.55 8.43 7.31 3n1pC1 GLY 796 HA2 0.04 0.13 0.61 -0.51 4.01 4.28 3n1pC1 GLY 796 HA3 0.04 0.00 0.24 -0.51 4.01 3.78 3n1pC1 GLY 797 H 0.10 0.39 -0.13 -0.55 8.43 8.25 3n1pC1 GLY 797 HA2 0.05 -0.01 0.26 -0.51 4.01 3.79 3n1pC1 GLY 797 HA3 0.03 0.23 0.90 -0.51 4.01 4.66 3n1pC1 GLU 798 H 0.02 0.11 0.15 -0.55 8.60 8.33 3n1pC1 GLU 798 HA 0.16 0.13 0.88 -0.75 4.29 4.71 3n1pC1 GLU 798 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 3n1pC1 GLU 798 HB3 0.09 0.06 0.02 -0.04 1.99 2.11 3n1pC1 GLU 798 HG2 0.12 -0.00 -0.09 -0.04 2.34 2.32 3n1pC1 GLU 798 HG3 0.20 -0.03 -0.20 -0.04 2.34 2.27 3n1pC1 SER 799 H 0.04 0.57 0.24 -0.55 8.46 8.76 3n1pC1 SER 799 HA -0.02 0.36 0.48 -0.75 4.49 4.56 3n1pC1 SER 799 HB2 0.03 -0.04 -0.58 -0.04 3.95 3.32 3n1pC1 SER 799 HB3 0.01 -0.08 -0.21 -0.04 3.93 3.61 3n1pC1 GLU 800 H -0.02 0.53 0.10 -0.55 8.60 8.66 3n1pC1 GLU 800 HA -0.17 0.02 0.51 -0.75 4.29 3.89 3n1pC1 GLU 800 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 3n1pC1 GLU 800 HB3 0.03 0.02 0.14 -0.04 1.99 2.14 3n1pC1 GLU 800 HG2 -0.02 -0.04 0.10 -0.04 2.34 2.34 3n1pC1 GLU 800 HG3 -0.01 0.12 0.16 -0.04 2.34 2.58 3n1pC1 PHE 801 H 0.01 0.03 0.18 -0.55 8.34 8.01 3n1pC1 PHE 801 HA -0.01 0.22 0.64 -0.75 4.62 4.71 3n1pC1 PHE 801 HB2 -0.06 -0.07 0.12 -0.04 3.15 3.11 3n1pC1 PHE 801 HB3 -0.08 0.07 0.07 -0.04 3.06 3.08 3n1pC1 PHE 801 HD2 -0.13 -0.02 -0.06 -0.04 7.28 7.03 3n1pC1 PHE 801 HE2 -0.67 -0.02 -0.08 -0.04 7.38 6.57 3n1pC1 PHE 801 HZ -0.46 -0.01 -0.06 -0.04 7.32 6.75 3n1pC1 SER 802 H 0.16 0.66 0.44 -0.55 8.46 9.17 3n1pC1 SER 802 HA 0.14 0.15 0.61 -0.75 4.49 4.63 3n1pC1 SER 802 HB2 0.08 -0.17 0.08 -0.04 3.95 3.90 3n1pC1 SER 802 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.93 3n1pC1 ASN 803 H 0.16 0.06 0.20 -0.55 8.53 8.41 3n1pC1 ASN 803 HA 0.09 0.05 0.50 -0.75 4.76 4.65 3n1pC1 ASN 803 HB2 0.05 0.05 0.05 -0.04 2.88 2.99 3n1pC1 ASN 803 HB3 0.22 0.01 0.16 -0.04 2.79 3.14 3n1pC1 ASN 803 HD21 -0.48 0.30 0.03 -0.04 7.03 6.84 3n1pC1 ASN 803 HD22 -0.15 0.01 -0.07 -0.04 7.74 7.49 3n1pC1 VAL 804 H 0.04 0.11 0.16 -0.55 8.24 8.00 3n1pC1 VAL 804 HA 0.03 0.32 1.02 -0.75 4.13 4.75 3n1pC1 VAL 804 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 3n1pC1 VAL 804 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 3n1pC1 VAL 804 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 3n1pC1 MET 805 H 0.05 0.86 0.35 -0.55 8.47 9.18 3n1pC1 MET 805 HA 0.03 0.12 0.81 -0.75 4.52 4.73 3n1pC1 MET 805 HB2 0.05 -0.00 0.04 -0.04 2.15 2.21 3n1pC1 MET 805 HB3 0.04 -0.01 -0.07 -0.04 2.03 1.95 3n1pC1 MET 805 HG2 -0.02 -0.00 -0.25 -0.04 2.63 2.31 3n1pC1 MET 805 HG3 -0.01 -0.04 -0.15 -0.04 2.56 2.32 3n1pC1 MET 805 HE3 -0.02 -0.00 -0.18 -0.04 2.10 1.86 3n1pC1 ILE 806 H 0.05 0.18 0.16 -0.55 8.25 8.10 3n1pC1 ILE 806 HA 0.08 0.35 1.10 -0.75 4.18 4.97 3n1pC1 ILE 806 HB 0.04 -0.02 0.18 -0.04 1.89 2.04 3n1pC1 ILE 806 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 3n1pC1 ILE 806 HG13 0.04 0.00 -0.16 -0.04 1.21 1.05 3n1pC1 ILE 806 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3n1pC1 ILE 806 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 3n1pC1 CYS 807 H 0.12 0.63 0.28 -0.55 8.50 8.98 3n1pC1 CYS 807 HA 0.07 0.18 0.94 -0.75 4.58 5.02 3n1pC1 CYS 807 HB2 0.08 -0.01 -0.27 -0.04 2.97 2.73 3n1pC1 CYS 807 HB3 0.10 -0.00 -0.12 -0.04 2.97 2.90 3n1pC1 GLU 808 H 0.07 0.18 0.18 -0.55 8.60 8.49 3n1pC1 GLU 808 HA 0.13 0.27 0.92 -0.75 4.29 4.85 3n1pC1 GLU 808 HB2 0.05 -0.06 -0.06 -0.04 2.09 1.98 3n1pC1 GLU 808 HB3 0.05 0.06 -0.03 -0.04 1.99 2.03 3n1pC1 GLU 808 HG2 0.04 0.06 -0.21 -0.04 2.34 2.19 3n1pC1 GLU 808 HG3 0.04 -0.06 -0.55 -0.04 2.34 1.73 3n1pC1 THR 809 H 0.12 0.32 0.17 -0.55 8.28 8.34 3n1pC1 THR 809 HA 0.06 0.12 0.77 -0.75 4.39 4.59 3n1pC1 THR 809 HB 0.05 -0.07 0.16 -0.04 4.32 4.43 3n1pC1 THR 809 HG23 0.11 0.02 -0.21 -0.04 1.22 1.10 3n1pC1 LYS 810 H 0.03 0.42 0.28 -0.55 8.42 8.60 3n1pC1 LYS 810 HA 0.02 0.15 0.65 -0.75 4.32 4.38 3n1pC1 LYS 810 HB2 0.01 -0.14 -0.43 -0.04 1.87 1.28 3n1pC1 LYS 810 HB3 0.01 0.07 -0.06 -0.04 1.79 1.77 3n1pC1 LYS 810 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 3n1pC1 LYS 810 HG3 0.01 0.07 -0.14 -0.04 1.46 1.36 3n1pC1 LYS 810 HD2 0.00 -0.12 -0.10 -0.04 1.69 1.43 3n1pC1 LYS 810 HD3 0.00 0.01 -0.06 -0.04 1.68 1.60 3n1pC1 LYS 810 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 3n1pC1 LYS 810 HE3 0.00 0.11 -0.23 -0.04 2.99 2.82 3n1pC1 ALA 811 H 0.01 0.14 0.06 -0.55 8.40 8.07 3n1pC1 ALA 811 HA 0.02 0.15 0.28 -0.75 4.34 4.03 3n1pC1 ALA 811 HB3 0.01 0.03 0.08 -0.04 1.41 1.49