============================================================================= 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 8 0.840 14.521 -13.574 21.593 -99.200 -91.000 PHE 11 1.000 22.260 -11.897 16.186 -99.200 -91.000 TRP 24 1.040 22.533 -15.379 27.441 -99.200 -91.000 TRP6 24 1.020 24.355 -16.850 27.058 -99.200 -91.000 TYR 26 0.840 17.701 -12.948 33.106 -99.200 -91.000 HIS 37 0.900 22.939 -19.416 42.873 -99.200 -91.000 PHE 39 1.000 22.400 -16.295 31.900 -99.200 -91.000 TYR 40 0.840 21.466 -25.224 35.028 -99.200 -91.000 TYR 42 0.840 18.786 -27.279 29.608 -99.200 -91.000 TYR 43 0.840 25.145 -28.958 24.049 -99.200 -91.000 TYR 54 0.840 16.774 -30.097 24.166 -99.200 -91.000 TYR 64 0.840 27.875 -10.528 26.132 -99.200 -91.000 TRP 65 1.040 30.605 -14.164 24.711 -99.200 -91.000 TRP6 65 1.020 32.153 -15.886 24.178 -99.200 -91.000 HIS 66 0.900 28.910 -22.228 26.448 -99.200 -91.000 HIS 70 0.900 35.138 -31.148 22.919 -99.200 -91.000 TYR 77 0.840 24.461 -30.553 17.447 -99.200 -91.000 PHE 84 1.000 22.052 -22.335 37.535 -99.200 -91.000 PHE 92 1.000 13.656 -25.839 29.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1mC1 GLU 710 HA -0.01 -0.01 0.11 -0.75 4.29 3.62 3n1mC1 GLU 710 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 3n1mC1 GLU 710 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 3n1mC1 GLU 710 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.31 3n1mC1 GLU 710 HG3 -0.04 -0.13 -0.17 -0.04 2.34 1.97 3n1mC1 ARG 711 H -0.02 0.21 -0.04 -0.55 8.46 8.05 3n1mC1 ARG 711 HA -0.05 -0.10 0.17 -0.75 4.34 3.61 3n1mC1 ARG 711 HB2 -0.03 0.12 -0.39 -0.04 1.90 1.56 3n1mC1 ARG 711 HB3 -0.02 0.13 -0.40 -0.04 1.80 1.46 3n1mC1 ARG 711 HG2 -0.02 -0.08 -0.06 -0.04 1.67 1.48 3n1mC1 ARG 711 HG3 -0.02 0.09 -0.35 -0.04 1.67 1.35 3n1mC1 ARG 711 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3n1mC1 ARG 711 HD3 -0.02 -0.10 -0.03 -0.04 3.22 3.03 3n1mC1 PRO 712 HA 0.01 0.08 0.58 -0.51 4.44 4.60 3n1mC1 PRO 712 HB2 0.01 0.06 -0.19 -0.04 2.28 2.12 3n1mC1 PRO 712 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.96 3n1mC1 PRO 712 HG2 -0.06 0.02 -0.22 -0.04 2.03 1.73 3n1mC1 PRO 712 HG3 -0.15 -0.04 -0.29 -0.04 2.03 1.50 3n1mC1 PRO 712 HD2 -0.05 0.13 -0.10 -0.04 3.68 3.62 3n1mC1 PRO 712 HD3 -0.10 0.12 -0.06 -0.04 3.65 3.57 3n1mC1 VAL 713 H 0.04 0.05 0.06 -0.55 8.24 7.84 3n1mC1 VAL 713 HA 0.00 0.21 0.85 -0.75 4.13 4.43 3n1mC1 VAL 713 HB 0.02 -0.03 0.14 -0.04 2.12 2.22 3n1mC1 VAL 713 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3n1mC1 VAL 713 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 3n1mC1 ALA 714 H 0.07 0.10 0.11 -0.55 8.40 8.14 3n1mC1 ALA 714 HA 0.07 0.05 0.49 -0.75 4.34 4.20 3n1mC1 ALA 714 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 3n1mC1 GLY 715 H 0.12 0.09 0.12 -0.55 8.43 8.21 3n1mC1 GLY 715 HA2 0.11 -0.00 0.48 -0.51 4.01 4.09 3n1mC1 GLY 715 HA3 0.11 0.25 0.24 -0.51 4.01 4.09 3n1mC1 PRO 716 HA 0.45 0.12 0.61 -0.51 4.44 5.11 3n1mC1 PRO 716 HB2 -0.04 -0.05 -0.19 -0.04 2.28 1.96 3n1mC1 PRO 716 HB3 0.14 0.05 -0.07 -0.04 2.02 2.10 3n1mC1 PRO 716 HG2 -0.12 0.02 -0.27 -0.04 2.03 1.61 3n1mC1 PRO 716 HG3 0.11 0.05 -0.15 -0.04 2.03 2.00 3n1mC1 PRO 716 HD2 0.07 0.20 0.07 -0.04 3.68 3.98 3n1mC1 PRO 716 HD3 0.05 0.02 0.16 -0.04 3.65 3.84 3n1mC1 TYR 717 H 0.38 0.62 0.34 -0.55 8.29 9.07 3n1mC1 TYR 717 HA 0.11 0.09 0.86 -0.75 4.56 4.86 3n1mC1 TYR 717 HB2 0.10 0.07 0.02 -0.04 3.06 3.21 3n1mC1 TYR 717 HB3 0.12 -0.07 0.15 -0.04 2.98 3.15 3n1mC1 TYR 717 HD2 0.06 -0.06 -0.11 -0.04 7.15 7.00 3n1mC1 TYR 717 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 3n1mC1 ILE 718 H -0.31 0.15 0.09 -0.55 8.25 7.63 3n1mC1 ILE 718 HA 0.17 0.12 0.73 -0.75 4.18 4.45 3n1mC1 ILE 718 HB -0.12 0.00 0.05 -0.04 1.89 1.78 3n1mC1 ILE 718 HG12 0.07 0.01 -0.18 -0.04 1.49 1.35 3n1mC1 ILE 718 HG13 -0.02 -0.08 -0.08 -0.04 1.21 1.00 3n1mC1 ILE 718 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 3n1mC1 ILE 718 HD13 0.02 0.03 -0.14 -0.04 0.88 0.75 3n1mC1 THR 719 H 0.17 0.39 0.36 -0.55 8.28 8.66 3n1mC1 THR 719 HA -0.08 0.11 0.55 -0.75 4.39 4.20 3n1mC1 THR 719 HB -0.09 -0.02 -0.01 -0.04 4.32 4.16 3n1mC1 THR 719 HG23 0.27 0.01 -0.06 -0.04 1.22 1.40 3n1mC1 PHE 720 H 0.20 0.32 0.20 -0.55 8.34 8.50 3n1mC1 PHE 720 HA 0.05 0.17 0.77 -0.75 4.62 4.85 3n1mC1 PHE 720 HB2 0.06 -0.10 -0.04 -0.04 3.15 3.03 3n1mC1 PHE 720 HB3 0.04 0.03 -0.07 -0.04 3.06 3.02 3n1mC1 PHE 720 HD2 0.05 -0.05 -0.11 -0.04 7.28 7.13 3n1mC1 PHE 720 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.32 3n1mC1 PHE 720 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 3n1mC1 THR 721 H 0.17 0.31 0.15 -0.55 8.28 8.37 3n1mC1 THR 721 HA 0.14 0.32 0.70 -0.75 4.39 4.80 3n1mC1 THR 721 HB 0.09 -0.01 -0.14 -0.04 4.32 4.22 3n1mC1 THR 721 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.08 3n1mC1 ASP 722 H 0.08 0.66 0.24 -0.55 8.40 8.83 3n1mC1 ASP 722 HA 0.06 0.11 0.67 -0.75 4.63 4.71 3n1mC1 ASP 722 HB2 0.07 0.00 -0.23 -0.04 2.71 2.51 3n1mC1 ASP 722 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 3n1mC1 ALA 723 H 0.03 0.16 0.15 -0.55 8.40 8.19 3n1mC1 ALA 723 HA 0.00 0.05 0.59 -0.75 4.34 4.23 3n1mC1 ALA 723 HB3 0.02 0.11 0.16 -0.04 1.41 1.65 3n1mC1 VAL 724 H -0.02 0.66 0.43 -0.55 8.24 8.75 3n1mC1 VAL 724 HA -0.03 0.17 0.81 -0.75 4.13 4.32 3n1mC1 VAL 724 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 3n1mC1 VAL 724 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3n1mC1 VAL 724 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 3n1mC1 ASN 725 H -0.03 0.28 0.31 -0.55 8.53 8.55 3n1mC1 ASN 725 HA -0.01 0.21 0.45 -0.75 4.76 4.64 3n1mC1 ASN 725 HB2 -0.02 -0.12 0.22 -0.04 2.88 2.92 3n1mC1 ASN 725 HB3 -0.03 0.24 -0.04 -0.04 2.79 2.92 3n1mC1 ASN 725 HD21 -0.05 0.02 -0.10 -0.04 7.03 6.87 3n1mC1 ASN 725 HD22 -0.03 0.11 -0.12 -0.04 7.74 7.65 3n1mC1 GLU 726 H -0.02 0.20 0.13 -0.55 8.60 8.37 3n1mC1 GLU 726 HA 0.01 0.11 0.34 -0.75 4.29 4.00 3n1mC1 GLU 726 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 3n1mC1 GLU 726 HB3 0.00 0.10 -0.12 -0.04 1.99 1.92 3n1mC1 GLU 726 HG2 -0.02 -0.10 0.04 -0.04 2.34 2.22 3n1mC1 GLU 726 HG3 -0.00 0.08 -0.14 -0.04 2.34 2.24 3n1mC1 THR 727 H -0.04 -0.06 -0.37 -0.55 8.28 7.26 3n1mC1 THR 727 HA -0.02 0.40 0.63 -0.75 4.39 4.66 3n1mC1 THR 727 HB -0.08 -0.03 0.21 -0.04 4.32 4.38 3n1mC1 THR 727 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 3n1mC1 THR 728 H -0.05 0.24 -0.09 -0.55 8.28 7.83 3n1mC1 THR 728 HA -0.12 0.51 1.07 -0.75 4.39 5.10 3n1mC1 THR 728 HB -0.06 -0.18 0.02 -0.04 4.32 4.06 3n1mC1 THR 728 HG23 -0.07 0.04 -0.26 -0.04 1.22 0.89 3n1mC1 ILE 729 H -0.14 0.66 0.29 -0.55 8.25 8.51 3n1mC1 ILE 729 HA -0.02 0.12 0.93 -0.75 4.18 4.45 3n1mC1 ILE 729 HB -0.11 0.01 -0.04 -0.04 1.89 1.70 3n1mC1 ILE 729 HG12 0.02 0.02 -0.35 -0.04 1.49 1.14 3n1mC1 ILE 729 HG13 -0.05 -0.10 -0.53 -0.04 1.21 0.48 3n1mC1 ILE 729 HG23 0.03 -0.00 -0.43 -0.04 0.93 0.49 3n1mC1 ILE 729 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 3n1mC1 MET 730 H 0.01 0.68 0.25 -0.55 8.47 8.87 3n1mC1 MET 730 HA 0.09 0.24 1.00 -0.75 4.52 5.10 3n1mC1 MET 730 HB2 0.02 -0.07 -0.03 -0.04 2.15 2.03 3n1mC1 MET 730 HB3 0.01 0.04 0.09 -0.04 2.03 2.12 3n1mC1 MET 730 HG2 0.08 -0.03 -0.47 -0.04 2.63 2.17 3n1mC1 MET 730 HG3 0.25 0.05 -0.08 -0.04 2.56 2.74 3n1mC1 MET 730 HE3 -0.22 -0.01 -0.10 -0.04 2.10 1.72 3n1mC1 LEU 731 H 0.25 0.53 0.36 -0.55 8.37 8.96 3n1mC1 LEU 731 HA 0.21 0.32 0.99 -0.75 4.35 5.12 3n1mC1 LEU 731 HB2 0.29 0.08 0.07 -0.04 1.64 2.04 3n1mC1 LEU 731 HB3 0.19 -0.04 -0.04 -0.04 1.64 1.71 3n1mC1 LEU 731 HG 0.64 -0.08 -0.20 -0.04 1.64 1.96 3n1mC1 LEU 731 HD13 0.16 0.00 -0.22 -0.04 0.93 0.83 3n1mC1 LEU 731 HD23 0.24 0.03 -0.10 -0.04 0.89 1.01 3n1mC1 LYS 732 H 0.29 0.52 0.36 -0.55 8.42 9.04 3n1mC1 LYS 732 HA 0.03 0.24 0.91 -0.75 4.32 4.74 3n1mC1 LYS 732 HB2 0.31 -0.12 0.08 -0.04 1.87 2.10 3n1mC1 LYS 732 HB3 0.17 0.11 0.13 -0.04 1.79 2.16 3n1mC1 LYS 732 HG2 0.08 0.05 -0.03 -0.04 1.46 1.51 3n1mC1 LYS 732 HG3 0.13 -0.08 -0.36 -0.04 1.46 1.11 3n1mC1 LYS 732 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 3n1mC1 LYS 732 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 3n1mC1 LYS 732 HE2 -0.23 -0.00 -0.09 -0.04 2.99 2.63 3n1mC1 LYS 732 HE3 -0.13 -0.01 -0.15 -0.04 2.99 2.66 3n1mC1 TRP 733 H -0.38 0.63 0.27 -0.55 7.97 7.95 3n1mC1 TRP 733 HA 0.11 0.03 1.01 -0.75 4.62 5.01 3n1mC1 TRP 733 HB2 0.03 0.06 -0.12 -0.04 3.23 3.16 3n1mC1 TRP 733 HB3 0.01 -0.03 -0.34 -0.04 3.23 2.83 3n1mC1 TRP 733 HD1 -0.14 -0.02 -0.53 -0.04 7.22 6.48 3n1mC1 TRP 733 HE1 -1.54 0.14 -0.10 -0.04 10.20 8.67 3n1mC1 TRP 733 HE3 0.03 -0.06 -0.58 -0.04 7.59 6.93 3n1mC1 TRP 733 HZ2 -0.40 0.14 -0.32 -0.04 7.44 6.82 3n1mC1 TRP 733 HZ3 0.06 0.00 -0.40 -0.04 7.13 6.75 3n1mC1 TRP 733 HH2 -0.17 0.05 -0.42 -0.04 7.19 6.61 3n1mC1 MET 734 H 0.38 0.60 0.36 -0.55 8.47 9.26 3n1mC1 MET 734 HA 0.17 0.20 0.92 -0.75 4.52 5.06 3n1mC1 MET 734 HB2 0.14 -0.00 0.04 -0.04 2.15 2.28 3n1mC1 MET 734 HB3 0.16 0.02 0.07 -0.04 2.03 2.23 3n1mC1 MET 734 HG2 0.35 0.08 0.12 -0.04 2.63 3.15 3n1mC1 MET 734 HG3 0.28 -0.10 0.10 -0.04 2.56 2.80 3n1mC1 MET 734 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.02 3n1mC1 TYR 735 H 0.31 0.33 0.10 -0.55 8.29 8.47 3n1mC1 TYR 735 HA 0.22 0.12 0.43 -0.75 4.56 4.57 3n1mC1 TYR 735 HB2 0.43 0.02 -0.06 -0.04 3.06 3.41 3n1mC1 TYR 735 HB3 0.47 0.04 0.04 -0.04 2.98 3.49 3n1mC1 TYR 735 HD2 0.25 0.04 -0.21 -0.04 7.15 7.19 3n1mC1 TYR 735 HE2 0.07 0.16 -0.15 -0.04 6.85 6.88 3n1mC1 ILE 736 H -0.31 0.23 -0.02 -0.55 8.25 7.60 3n1mC1 ILE 736 HA -0.16 0.27 0.93 -0.75 4.18 4.48 3n1mC1 ILE 736 HB -0.12 0.01 0.16 -0.04 1.89 1.89 3n1mC1 ILE 736 HG12 -0.03 0.07 -0.04 -0.04 1.49 1.45 3n1mC1 ILE 736 HG13 -0.02 -0.09 -0.29 -0.04 1.21 0.77 3n1mC1 ILE 736 HG23 -0.08 -0.05 -0.06 -0.04 0.93 0.70 3n1mC1 ILE 736 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 3n1mC1 PRO 737 HA -0.19 0.14 0.19 -0.51 4.44 4.07 3n1mC1 PRO 737 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 3n1mC1 PRO 737 HB3 0.07 0.21 0.05 -0.04 2.02 2.30 3n1mC1 PRO 737 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 3n1mC1 PRO 737 HG3 0.14 0.10 0.05 -0.04 2.03 2.29 3n1mC1 PRO 737 HD2 -0.06 0.05 0.21 -0.04 3.68 3.83 3n1mC1 PRO 737 HD3 -0.08 0.42 0.29 -0.04 3.65 4.24 3n1mC1 ALA 738 H -0.10 0.12 -0.41 -0.55 8.40 7.47 3n1mC1 ALA 738 HA -0.03 0.08 0.27 -0.75 4.34 3.91 3n1mC1 ALA 738 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 3n1mC1 SER 739 H -0.13 0.62 -0.21 -0.55 8.46 8.19 3n1mC1 SER 739 HA -0.03 0.03 0.43 -0.75 4.49 4.18 3n1mC1 SER 739 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 3n1mC1 SER 739 HB3 -0.07 -0.07 0.13 -0.04 3.93 3.88 3n1mC1 ASN 740 H -0.03 0.46 -0.53 -0.55 8.53 7.89 3n1mC1 ASN 740 HA 0.02 0.18 0.85 -0.75 4.76 5.07 3n1mC1 ASN 740 HB2 0.11 0.12 0.10 -0.04 2.88 3.17 3n1mC1 ASN 740 HB3 0.05 0.03 0.24 -0.04 2.79 3.08 3n1mC1 ASN 740 HD21 0.22 0.40 -0.05 -0.04 7.03 7.57 3n1mC1 ASN 740 HD22 0.38 0.03 -0.07 -0.04 7.74 8.04 3n1mC1 ASN 741 H -0.01 0.60 -0.17 -0.55 8.53 8.41 3n1mC1 ASN 741 HA -0.00 0.04 0.37 -0.75 4.76 4.41 3n1mC1 ASN 741 HB2 0.00 -0.02 -0.18 -0.04 2.88 2.64 3n1mC1 ASN 741 HB3 0.00 0.17 0.04 -0.04 2.79 2.97 3n1mC1 ASN 741 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 3n1mC1 ASN 741 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.73 3n1mC1 ASN 742 H 0.00 0.26 -0.84 -0.55 8.53 7.40 3n1mC1 ASN 742 HA 0.00 -0.12 -0.04 -0.75 4.76 3.84 3n1mC1 ASN 742 HB2 -0.00 -0.07 -0.35 -0.04 2.88 2.41 3n1mC1 ASN 742 HB3 0.00 0.10 0.33 -0.04 2.79 3.18 3n1mC1 ASN 742 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.93 3n1mC1 ASN 742 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 3n1mC1 THR 743 H 0.01 0.42 -0.16 -0.55 8.28 8.00 3n1mC1 THR 743 HA -0.00 -0.00 0.35 -0.75 4.39 3.98 3n1mC1 THR 743 HB 0.00 0.10 0.13 -0.04 4.32 4.52 3n1mC1 THR 743 HG23 0.02 -0.05 -0.16 -0.04 1.22 1.00 3n1mC1 PRO 744 HA -0.00 0.12 0.59 -0.51 4.44 4.63 3n1mC1 PRO 744 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 3n1mC1 PRO 744 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 3n1mC1 PRO 744 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 3n1mC1 PRO 744 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 3n1mC1 PRO 744 HD2 -0.03 0.10 0.21 -0.04 3.68 3.91 3n1mC1 PRO 744 HD3 -0.01 0.10 0.19 -0.04 3.65 3.90 3n1mC1 ILE 745 H -0.07 0.15 0.22 -0.55 8.25 7.99 3n1mC1 ILE 745 HA -0.30 0.23 1.09 -0.75 4.18 4.43 3n1mC1 ILE 745 HB -0.58 0.05 0.23 -0.04 1.89 1.54 3n1mC1 ILE 745 HG12 -0.15 0.01 0.15 -0.04 1.49 1.46 3n1mC1 ILE 745 HG13 -0.38 -0.09 -0.04 -0.04 1.21 0.66 3n1mC1 ILE 745 HG23 -0.22 0.03 -0.15 -0.04 0.93 0.55 3n1mC1 ILE 745 HD13 -0.82 0.05 0.00 -0.04 0.88 0.07 3n1mC1 HIS 746 H -0.57 0.45 0.49 -0.55 8.41 8.24 3n1mC1 HIS 746 HA -0.32 0.06 0.68 -0.75 4.63 4.29 3n1mC1 HIS 746 HB2 -0.94 0.06 -0.02 -0.04 3.26 2.32 3n1mC1 HIS 746 HB3 -0.33 -0.02 0.05 -0.04 3.20 2.85 3n1mC1 HIS 746 HD2 -0.18 0.04 -0.27 -0.04 6.97 6.51 3n1mC1 HIS 746 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 3n1mC1 GLY 747 H -0.99 0.32 0.11 -0.55 8.43 7.31 3n1mC1 GLY 747 HA2 -0.49 -0.09 0.21 -0.51 4.01 3.13 3n1mC1 GLY 747 HA3 -0.43 0.20 0.54 -0.51 4.01 3.81 3n1mC1 PHE 748 H 0.01 0.55 0.24 -0.55 8.34 8.58 3n1mC1 PHE 748 HA -0.18 0.22 1.06 -0.75 4.62 4.97 3n1mC1 PHE 748 HB2 -0.28 -0.10 -0.05 -0.04 3.15 2.68 3n1mC1 PHE 748 HB3 -0.46 0.09 -0.01 -0.04 3.06 2.63 3n1mC1 PHE 748 HD2 -0.12 0.05 -0.20 -0.04 7.28 6.97 3n1mC1 PHE 748 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.19 3n1mC1 PHE 748 HZ 0.30 0.02 -0.06 -0.04 7.32 7.55 3n1mC1 TYR 749 H 0.12 0.53 0.26 -0.55 8.29 8.65 3n1mC1 TYR 749 HA -0.14 0.28 0.93 -0.75 4.56 4.88 3n1mC1 TYR 749 HB2 0.06 -0.06 0.09 -0.04 3.06 3.11 3n1mC1 TYR 749 HB3 -0.55 0.03 -0.05 -0.04 2.98 2.37 3n1mC1 TYR 749 HD2 -0.14 0.05 -0.10 -0.04 7.15 6.92 3n1mC1 TYR 749 HE2 -0.51 -0.01 -0.14 -0.04 6.85 6.14 3n1mC1 ILE 750 H -0.09 0.69 0.28 -0.55 8.25 8.58 3n1mC1 ILE 750 HA 0.01 0.18 0.98 -0.75 4.18 4.60 3n1mC1 ILE 750 HB 0.00 -0.06 0.05 -0.04 1.89 1.83 3n1mC1 ILE 750 HG12 -0.19 -0.02 -0.20 -0.04 1.49 1.04 3n1mC1 ILE 750 HG13 -0.32 0.05 -0.33 -0.04 1.21 0.57 3n1mC1 ILE 750 HG23 0.16 0.01 -0.21 -0.04 0.93 0.84 3n1mC1 ILE 750 HD13 -0.36 0.00 -0.30 -0.04 0.88 0.18 3n1mC1 TYR 751 H 0.27 0.79 0.39 -0.55 8.29 9.20 3n1mC1 TYR 751 HA 0.02 0.45 0.98 -0.75 4.56 5.26 3n1mC1 TYR 751 HB2 -0.27 -0.06 0.08 -0.04 3.06 2.76 3n1mC1 TYR 751 HB3 -0.29 0.01 -0.04 -0.04 2.98 2.62 3n1mC1 TYR 751 HD2 -0.00 0.09 -0.21 -0.04 7.15 6.99 3n1mC1 TYR 751 HE2 0.06 -0.00 -0.15 -0.04 6.85 6.71 3n1mC1 TYR 752 H -0.09 0.52 0.37 -0.55 8.29 8.54 3n1mC1 TYR 752 HA 0.34 0.45 0.96 -0.75 4.56 5.56 3n1mC1 TYR 752 HB2 0.11 -0.04 -0.07 -0.04 3.06 3.02 3n1mC1 TYR 752 HB3 0.12 0.00 -0.14 -0.04 2.98 2.92 3n1mC1 TYR 752 HD2 0.02 -0.01 -0.36 -0.04 7.15 6.76 3n1mC1 TYR 752 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 3n1mC1 ARG 753 H 0.29 0.51 0.31 -0.55 8.46 9.02 3n1mC1 ARG 753 HA 0.01 0.21 0.79 -0.75 4.34 4.60 3n1mC1 ARG 753 HB2 -0.62 0.04 -0.38 -0.04 1.90 0.90 3n1mC1 ARG 753 HB3 -0.78 -0.05 -0.10 -0.04 1.80 0.83 3n1mC1 ARG 753 HG2 -0.27 0.23 -0.30 -0.04 1.67 1.29 3n1mC1 ARG 753 HG3 -0.27 -0.02 -0.10 -0.04 1.67 1.25 3n1mC1 ARG 753 HD2 -0.35 -0.09 -0.27 -0.04 3.22 2.47 3n1mC1 ARG 753 HD3 -1.13 -0.06 -0.29 -0.04 3.22 1.70 3n1mC1 PRO 754 HA -0.59 0.23 0.76 -0.51 4.44 4.33 3n1mC1 PRO 754 HB2 -0.15 -0.11 0.08 -0.04 2.28 2.05 3n1mC1 PRO 754 HB3 -0.31 0.06 0.17 -0.04 2.02 1.90 3n1mC1 PRO 754 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 3n1mC1 PRO 754 HG3 -0.08 0.05 0.11 -0.04 2.03 2.07 3n1mC1 PRO 754 HD2 -0.07 0.09 0.24 -0.04 3.68 3.90 3n1mC1 PRO 754 HD3 0.10 0.19 0.23 -0.04 3.65 4.12 3n1mC1 THR 755 H -0.21 0.62 0.19 -0.55 8.28 8.34 3n1mC1 THR 755 HA -0.07 0.12 0.30 -0.75 4.39 3.99 3n1mC1 THR 755 HB -0.08 -0.04 -0.02 -0.04 4.32 4.14 3n1mC1 THR 755 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 3n1mC1 ASP 756 H -0.12 0.03 -0.29 -0.55 8.40 7.48 3n1mC1 ASP 756 HA -0.06 0.07 0.39 -0.75 4.63 4.28 3n1mC1 ASP 756 HB2 -0.09 -0.02 0.02 -0.04 2.71 2.58 3n1mC1 ASP 756 HB3 -0.06 0.00 0.02 -0.04 2.70 2.63 3n1mC1 SER 757 H -0.11 0.53 -0.40 -0.55 8.46 7.93 3n1mC1 SER 757 HA -0.07 0.06 0.87 -0.75 4.49 4.59 3n1mC1 SER 757 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.84 3n1mC1 SER 757 HB3 -0.14 0.19 0.07 -0.04 3.93 4.01 3n1mC1 ASP 758 H -0.06 0.13 0.10 -0.55 8.40 8.02 3n1mC1 ASP 758 HA -0.07 0.26 0.77 -0.75 4.63 4.84 3n1mC1 ASP 758 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.65 3n1mC1 ASP 758 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.77 3n1mC1 ASN 759 H -0.08 0.08 -0.14 -0.55 8.53 7.85 3n1mC1 ASN 759 HA -0.03 0.15 0.79 -0.75 4.76 4.92 3n1mC1 ASN 759 HB2 -0.04 0.03 0.06 -0.04 2.88 2.90 3n1mC1 ASN 759 HB3 -0.06 0.00 0.13 -0.04 2.79 2.83 3n1mC1 ASN 759 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 3n1mC1 ASN 759 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 3n1mC1 ASP 760 H 0.00 0.22 0.12 -0.55 8.40 8.20 3n1mC1 ASP 760 HA 0.11 0.13 0.21 -0.75 4.63 4.33 3n1mC1 ASP 760 HB2 0.03 -0.02 0.12 -0.04 2.71 2.79 3n1mC1 ASP 760 HB3 0.05 0.05 0.04 -0.04 2.70 2.80 3n1mC1 SER 761 H 0.00 -0.01 -0.38 -0.55 8.46 7.53 3n1mC1 SER 761 HA 0.03 0.12 0.41 -0.75 4.49 4.30 3n1mC1 SER 761 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.81 3n1mC1 SER 761 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 3n1mC1 ASP 762 H -0.06 0.47 -0.39 -0.55 8.40 7.87 3n1mC1 ASP 762 HA -0.04 0.09 0.50 -0.75 4.63 4.43 3n1mC1 ASP 762 HB2 -0.15 0.18 0.05 -0.04 2.71 2.75 3n1mC1 ASP 762 HB3 -0.11 -0.03 0.13 -0.04 2.70 2.65 3n1mC1 TYR 763 H 0.10 0.30 -0.38 -0.55 8.29 7.76 3n1mC1 TYR 763 HA -0.05 0.11 0.48 -0.75 4.56 4.35 3n1mC1 TYR 763 HB2 0.00 0.07 0.04 -0.04 3.06 3.13 3n1mC1 TYR 763 HB3 0.12 0.02 -0.13 -0.04 2.98 2.95 3n1mC1 TYR 763 HD2 -0.03 0.08 -0.20 -0.04 7.15 6.96 3n1mC1 TYR 763 HE2 -0.08 0.00 -0.25 -0.04 6.85 6.48 3n1mC1 LYS 764 H -0.22 0.60 0.41 -0.55 8.42 8.66 3n1mC1 LYS 764 HA -0.13 0.15 0.77 -0.75 4.32 4.37 3n1mC1 LYS 764 HB2 -0.21 0.04 0.12 -0.04 1.87 1.79 3n1mC1 LYS 764 HB3 -0.96 0.01 0.16 -0.04 1.79 0.96 3n1mC1 LYS 764 HG2 -0.18 0.00 -0.01 -0.04 1.46 1.23 3n1mC1 LYS 764 HG3 -0.10 0.00 0.12 -0.04 1.46 1.44 3n1mC1 LYS 764 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 3n1mC1 LYS 764 HD3 0.09 0.01 -0.00 -0.04 1.68 1.74 3n1mC1 LYS 764 HE2 0.11 0.01 0.02 -0.04 2.99 3.08 3n1mC1 LYS 764 HE3 0.17 -0.01 -0.01 -0.04 2.99 3.10 3n1mC1 LYS 765 H -0.18 0.22 0.16 -0.55 8.42 8.06 3n1mC1 LYS 765 HA -0.39 0.30 0.80 -0.75 4.32 4.28 3n1mC1 LYS 765 HB2 -0.36 0.03 -0.18 -0.04 1.87 1.32 3n1mC1 LYS 765 HB3 -0.26 -0.05 0.07 -0.04 1.79 1.51 3n1mC1 LYS 765 HG2 -0.40 -0.03 -0.26 -0.04 1.46 0.73 3n1mC1 LYS 765 HG3 -0.88 0.00 -0.10 -0.04 1.46 0.44 3n1mC1 LYS 765 HD2 -1.49 -0.03 -0.12 -0.04 1.69 0.01 3n1mC1 LYS 765 HD3 -0.51 0.02 -0.12 -0.04 1.68 1.03 3n1mC1 LYS 765 HE2 -0.35 0.00 -0.07 -0.04 2.99 2.54 3n1mC1 LYS 765 HE3 -0.58 -0.03 -0.12 -0.04 2.99 2.22 3n1mC1 ASP 766 H 0.03 0.62 0.32 -0.55 8.40 8.83 3n1mC1 ASP 766 HA 0.04 0.12 0.69 -0.75 4.63 4.73 3n1mC1 ASP 766 HB2 0.08 -0.03 0.04 -0.04 2.71 2.76 3n1mC1 ASP 766 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 3n1mC1 MET 767 H 0.02 0.19 0.16 -0.55 8.47 8.29 3n1mC1 MET 767 HA 0.13 0.34 1.09 -0.75 4.52 5.33 3n1mC1 MET 767 HB2 0.23 -0.00 -0.06 -0.04 2.15 2.28 3n1mC1 MET 767 HB3 0.09 -0.06 0.10 -0.04 2.03 2.12 3n1mC1 MET 767 HG2 0.22 0.18 0.03 -0.04 2.63 3.02 3n1mC1 MET 767 HG3 0.26 -0.04 -0.09 -0.04 2.56 2.64 3n1mC1 MET 767 HE3 0.08 0.01 -0.13 -0.04 2.10 2.02 3n1mC1 VAL 768 H 0.05 0.54 0.29 -0.55 8.24 8.57 3n1mC1 VAL 768 HA -0.01 0.13 0.60 -0.75 4.13 4.11 3n1mC1 VAL 768 HB 0.04 -0.05 0.16 -0.04 2.12 2.22 3n1mC1 VAL 768 HG13 -0.32 -0.00 -0.16 -0.04 0.97 0.45 3n1mC1 VAL 768 HG23 0.27 0.04 -0.16 -0.04 0.95 1.06 3n1mC1 GLU 769 H 0.04 0.09 0.18 -0.55 8.60 8.36 3n1mC1 GLU 769 HA -0.03 0.29 0.58 -0.75 4.29 4.37 3n1mC1 GLU 769 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 3n1mC1 GLU 769 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.09 3n1mC1 GLU 769 HG2 -0.01 0.11 0.02 -0.04 2.34 2.41 3n1mC1 GLU 769 HG3 0.00 -0.02 0.06 -0.04 2.34 2.33 3n1mC1 GLY 770 H -0.09 0.29 0.13 -0.55 8.43 8.21 3n1mC1 GLY 770 HA2 -0.29 0.06 0.18 -0.51 4.01 3.45 3n1mC1 GLY 770 HA3 -0.16 0.16 0.23 -0.51 4.01 3.73 3n1mC1 ASP 771 H 0.09 -0.01 -0.43 -0.55 8.40 7.50 3n1mC1 ASP 771 HA 0.17 0.21 0.75 -0.75 4.63 5.01 3n1mC1 ASP 771 HB2 0.09 0.01 0.13 -0.04 2.71 2.89 3n1mC1 ASP 771 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 3n1mC1 LYS 772 H 0.30 0.44 -0.15 -0.55 8.42 8.46 3n1mC1 LYS 772 HA -0.08 0.08 0.65 -0.75 4.32 4.21 3n1mC1 LYS 772 HB2 0.20 0.11 0.09 -0.04 1.87 2.22 3n1mC1 LYS 772 HB3 -0.34 0.04 0.15 -0.04 1.79 1.60 3n1mC1 LYS 772 HG2 0.02 -0.12 -0.01 -0.04 1.46 1.32 3n1mC1 LYS 772 HG3 -0.08 -0.06 0.10 -0.04 1.46 1.38 3n1mC1 LYS 772 HD2 -0.37 0.03 0.05 -0.04 1.69 1.37 3n1mC1 LYS 772 HD3 -0.12 0.06 -0.10 -0.04 1.68 1.48 3n1mC1 LYS 772 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 3n1mC1 LYS 772 HE3 -0.09 -0.01 0.03 -0.04 2.99 2.88 3n1mC1 TYR 773 H -0.75 0.09 0.17 -0.55 8.29 7.25 3n1mC1 TYR 773 HA -1.70 0.22 0.73 -0.75 4.56 3.05 3n1mC1 TYR 773 HB2 -0.56 0.16 0.29 -0.04 3.06 2.90 3n1mC1 TYR 773 HB3 -0.26 0.06 -0.08 -0.04 2.98 2.67 3n1mC1 TYR 773 HD2 -0.10 0.03 0.02 -0.04 7.15 7.06 3n1mC1 TYR 773 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.84 3n1mC1 TRP 774 H -1.16 0.21 0.18 -0.55 7.97 6.64 3n1mC1 TRP 774 HA -0.72 0.21 0.43 -0.75 4.62 3.79 3n1mC1 TRP 774 HB2 -0.24 0.07 0.18 -0.04 3.23 3.20 3n1mC1 TRP 774 HB3 -0.56 0.06 0.08 -0.04 3.23 2.77 3n1mC1 TRP 774 HD1 -1.77 -0.01 -0.09 -0.04 7.22 5.31 3n1mC1 TRP 774 HE1 -0.30 0.02 -0.01 -0.04 10.20 9.86 3n1mC1 TRP 774 HE3 -0.09 0.05 -0.27 -0.04 7.59 7.25 3n1mC1 TRP 774 HZ2 -0.09 0.01 -0.03 -0.04 7.44 7.29 3n1mC1 TRP 774 HZ3 -0.07 -0.04 -0.13 -0.04 7.13 6.85 3n1mC1 TRP 774 HH2 -0.05 0.00 -0.04 -0.04 7.19 7.05 3n1mC1 HIS 775 H 0.48 0.61 0.31 -0.55 8.41 9.26 3n1mC1 HIS 775 HA -0.24 0.07 0.59 -0.75 4.63 4.29 3n1mC1 HIS 775 HB2 0.28 0.08 -0.21 -0.04 3.26 3.37 3n1mC1 HIS 775 HB3 0.35 -0.03 -0.15 -0.04 3.20 3.33 3n1mC1 HIS 775 HD2 0.04 -0.03 -0.29 -0.04 6.97 6.65 3n1mC1 HIS 775 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 3n1mC1 SER 776 H -0.27 0.20 0.11 -0.55 8.46 7.95 3n1mC1 SER 776 HA -0.07 0.24 0.95 -0.75 4.49 4.86 3n1mC1 SER 776 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 3n1mC1 SER 776 HB3 -0.06 0.00 -0.16 -0.04 3.93 3.67 3n1mC1 ILE 777 H -0.21 0.71 0.29 -0.55 8.25 8.49 3n1mC1 ILE 777 HA -0.30 0.09 0.72 -0.75 4.18 3.93 3n1mC1 ILE 777 HB -0.34 -0.07 0.15 -0.04 1.89 1.58 3n1mC1 ILE 777 HG12 -0.13 0.02 -0.13 -0.04 1.49 1.20 3n1mC1 ILE 777 HG13 -0.09 -0.01 -0.08 -0.04 1.21 0.99 3n1mC1 ILE 777 HG23 -1.06 0.03 -0.16 -0.04 0.93 -0.30 3n1mC1 ILE 777 HD13 -0.18 -0.00 -0.16 -0.04 0.88 0.49 3n1mC1 SER 778 H -0.08 0.18 0.14 -0.55 8.46 8.14 3n1mC1 SER 778 HA -0.12 0.20 0.92 -0.75 4.49 4.74 3n1mC1 SER 778 HB2 -0.15 -0.11 0.11 -0.04 3.95 3.76 3n1mC1 SER 778 HB3 -0.05 0.00 -0.12 -0.04 3.93 3.72 3n1mC1 HIS 779 H -0.29 0.06 0.16 -0.55 8.41 7.80 3n1mC1 HIS 779 HA 0.00 -0.00 0.36 -0.75 4.63 4.24 3n1mC1 HIS 779 HB2 0.02 0.16 -0.22 -0.04 3.26 3.17 3n1mC1 HIS 779 HB3 0.03 0.01 0.21 -0.04 3.20 3.40 3n1mC1 HIS 779 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 3n1mC1 HIS 779 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 3n1mC1 LEU 780 H -0.07 0.48 -0.05 -0.55 8.37 8.19 3n1mC1 LEU 780 HA 0.05 0.14 0.68 -0.75 4.35 4.47 3n1mC1 LEU 780 HB2 -0.10 -0.12 -0.36 -0.04 1.64 1.02 3n1mC1 LEU 780 HB3 -0.19 -0.03 -0.07 -0.04 1.64 1.32 3n1mC1 LEU 780 HG -0.25 0.06 -0.42 -0.04 1.64 0.99 3n1mC1 LEU 780 HD13 -0.58 -0.04 -0.26 -0.04 0.93 0.01 3n1mC1 LEU 780 HD23 -0.45 0.02 -0.22 -0.04 0.89 0.19 3n1mC1 GLN 781 H 0.32 0.09 0.09 -0.55 8.47 8.42 3n1mC1 GLN 781 HA 0.08 0.12 0.59 -0.75 4.36 4.40 3n1mC1 GLN 781 HB2 0.14 -0.06 0.07 -0.04 2.15 2.26 3n1mC1 GLN 781 HB3 0.07 0.07 0.05 -0.04 2.02 2.17 3n1mC1 GLN 781 HG2 0.17 -0.05 0.00 -0.04 2.40 2.47 3n1mC1 GLN 781 HG3 0.09 -0.01 0.02 -0.04 2.39 2.44 3n1mC1 GLN 781 HE21 0.07 -0.02 -0.09 -0.04 6.97 6.88 3n1mC1 GLN 781 HE22 0.10 0.04 -0.16 -0.04 7.69 7.62 3n1mC1 PRO 782 HA 0.04 0.36 0.55 -0.51 4.44 4.88 3n1mC1 PRO 782 HB2 0.02 -0.03 0.00 -0.04 2.28 2.23 3n1mC1 PRO 782 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 3n1mC1 PRO 782 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 3n1mC1 PRO 782 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 3n1mC1 PRO 782 HD2 0.04 0.05 0.20 -0.04 3.68 3.94 3n1mC1 PRO 782 HD3 0.04 0.19 0.25 -0.04 3.65 4.10 3n1mC1 GLU 783 H 0.04 0.65 -0.16 -0.55 8.60 8.57 3n1mC1 GLU 783 HA 0.03 0.10 0.00 -0.75 4.29 3.66 3n1mC1 GLU 783 HB2 0.02 -0.16 -0.08 -0.04 2.09 1.82 3n1mC1 GLU 783 HB3 0.01 0.10 0.02 -0.04 1.99 2.08 3n1mC1 GLU 783 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 3n1mC1 GLU 783 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3n1mC1 THR 784 H 0.09 0.15 -0.19 -0.55 8.28 7.78 3n1mC1 THR 784 HA -0.04 0.11 0.90 -0.75 4.39 4.60 3n1mC1 THR 784 HB 0.15 0.11 -0.02 -0.04 4.32 4.52 3n1mC1 THR 784 HG23 -0.40 -0.02 -0.09 -0.04 1.22 0.67 3n1mC1 SER 785 H -0.09 0.15 0.13 -0.55 8.46 8.11 3n1mC1 SER 785 HA 0.04 0.18 0.61 -0.75 4.49 4.57 3n1mC1 SER 785 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 3n1mC1 SER 785 HB3 -0.07 -0.07 0.10 -0.04 3.93 3.85 3n1mC1 TYR 786 H 0.20 0.75 0.34 -0.55 8.29 9.02 3n1mC1 TYR 786 HA 0.04 0.12 1.03 -0.75 4.56 4.99 3n1mC1 TYR 786 HB2 0.07 0.02 -0.01 -0.04 3.06 3.10 3n1mC1 TYR 786 HB3 0.13 0.08 -0.12 -0.04 2.98 3.03 3n1mC1 TYR 786 HD2 0.10 0.05 -0.31 -0.04 7.15 6.94 3n1mC1 TYR 786 HE2 0.08 0.08 -0.09 -0.04 6.85 6.87 3n1mC1 ASP 787 H 0.11 0.72 0.28 -0.55 8.40 8.96 3n1mC1 ASP 787 HA 0.12 0.27 0.84 -0.75 4.63 5.11 3n1mC1 ASP 787 HB2 0.05 -0.04 0.03 -0.04 2.71 2.72 3n1mC1 ASP 787 HB3 0.16 0.00 -0.07 -0.04 2.70 2.75 3n1mC1 ILE 788 H 0.14 0.57 0.26 -0.55 8.25 8.68 3n1mC1 ILE 788 HA 0.28 0.41 1.07 -0.75 4.18 5.18 3n1mC1 ILE 788 HB 0.13 -0.08 0.01 -0.04 1.89 1.91 3n1mC1 ILE 788 HG12 0.22 0.06 -0.21 -0.04 1.49 1.52 3n1mC1 ILE 788 HG13 0.22 -0.06 -0.76 -0.04 1.21 0.57 3n1mC1 ILE 788 HG23 0.14 -0.00 -0.18 -0.04 0.93 0.85 3n1mC1 ILE 788 HD13 0.09 -0.02 -0.23 -0.04 0.88 0.68 3n1mC1 LYS 789 H 0.13 0.55 0.35 -0.55 8.42 8.89 3n1mC1 LYS 789 HA 0.03 0.20 0.62 -0.75 4.32 4.42 3n1mC1 LYS 789 HB2 -0.06 0.04 0.10 -0.04 1.87 1.91 3n1mC1 LYS 789 HB3 -0.09 -0.01 -0.08 -0.04 1.79 1.58 3n1mC1 LYS 789 HG2 -0.44 -0.03 -0.10 -0.04 1.46 0.85 3n1mC1 LYS 789 HG3 -0.44 -0.01 -0.21 -0.04 1.46 0.76 3n1mC1 LYS 789 HD2 -1.02 0.04 -0.08 -0.04 1.69 0.59 3n1mC1 LYS 789 HD3 -0.47 -0.02 -0.13 -0.04 1.68 1.02 3n1mC1 LYS 789 HE2 -1.92 -0.01 -0.13 -0.04 2.99 0.89 3n1mC1 LYS 789 HE3 -2.15 0.00 -0.11 -0.04 2.99 0.69 3n1mC1 MET 790 H 0.12 0.20 0.29 -0.55 8.47 8.53 3n1mC1 MET 790 HA 0.31 0.24 1.03 -0.75 4.52 5.35 3n1mC1 MET 790 HB2 -0.19 0.13 0.11 -0.04 2.15 2.16 3n1mC1 MET 790 HB3 -0.12 -0.05 -0.19 -0.04 2.03 1.64 3n1mC1 MET 790 HG2 -0.07 -0.08 -0.12 -0.04 2.63 2.32 3n1mC1 MET 790 HG3 -0.14 0.03 -0.28 -0.04 2.56 2.12 3n1mC1 MET 790 HE3 -2.08 0.02 -0.23 -0.04 2.10 -0.23 3n1mC1 GLN 791 H 0.18 0.56 0.42 -0.55 8.47 9.09 3n1mC1 GLN 791 HA 0.05 0.23 0.79 -0.75 4.36 4.68 3n1mC1 GLN 791 HB2 0.28 -0.12 0.01 -0.04 2.15 2.28 3n1mC1 GLN 791 HB3 0.03 0.13 0.08 -0.04 2.02 2.22 3n1mC1 GLN 791 HG2 -0.33 0.27 -0.37 -0.04 2.40 1.94 3n1mC1 GLN 791 HG3 0.01 -0.13 -0.41 -0.04 2.39 1.81 3n1mC1 GLN 791 HE21 -0.46 -0.09 -0.07 -0.04 6.97 6.31 3n1mC1 GLN 791 HE22 -0.99 0.13 -0.09 -0.04 7.69 6.70 3n1mC1 CYS 792 H -0.05 0.18 0.21 -0.55 8.50 8.29 3n1mC1 CYS 792 HA -0.27 0.23 1.07 -0.75 4.58 4.86 3n1mC1 CYS 792 HB2 -0.73 0.05 0.19 -0.04 2.97 2.43 3n1mC1 CYS 792 HB3 -0.40 -0.04 0.07 -0.04 2.97 2.57 3n1mC1 PHE 793 H -0.66 0.47 0.37 -0.55 8.34 7.96 3n1mC1 PHE 793 HA -0.20 0.25 0.81 -0.75 4.62 4.72 3n1mC1 PHE 793 HB2 -0.15 0.14 0.04 -0.04 3.15 3.14 3n1mC1 PHE 793 HB3 -0.26 -0.02 -0.25 -0.04 3.06 2.49 3n1mC1 PHE 793 HD2 -0.55 0.05 -0.36 -0.04 7.28 6.38 3n1mC1 PHE 793 HE2 -0.35 0.04 -0.32 -0.04 7.38 6.71 3n1mC1 PHE 793 HZ -0.17 0.01 -0.22 -0.04 7.32 6.90 3n1mC1 ASN 794 H -0.04 0.66 0.34 -0.55 8.53 8.94 3n1mC1 ASN 794 HA -0.80 -0.01 0.32 -0.75 4.76 3.52 3n1mC1 ASN 794 HB2 -0.63 -0.16 0.31 -0.04 2.88 2.36 3n1mC1 ASN 794 HB3 -0.43 0.17 0.37 -0.04 2.79 2.86 3n1mC1 ASN 794 HD21 -0.09 0.37 -0.05 -0.04 7.03 7.22 3n1mC1 ASN 794 HD22 -0.15 0.44 0.05 -0.04 7.74 8.04 3n1mC1 GLU 795 H -0.47 0.20 0.17 -0.55 8.60 7.95 3n1mC1 GLU 795 HA 0.02 0.11 0.46 -0.75 4.29 4.12 3n1mC1 GLU 795 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 3n1mC1 GLU 795 HB3 0.09 -0.01 0.11 -0.04 1.99 2.14 3n1mC1 GLU 795 HG2 -0.07 -0.09 0.03 -0.04 2.34 2.17 3n1mC1 GLU 795 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 3n1mC1 GLY 796 H -0.10 0.05 -0.20 -0.55 8.43 7.63 3n1mC1 GLY 796 HA2 -0.02 0.08 0.44 -0.51 4.01 4.00 3n1mC1 GLY 796 HA3 -0.04 0.06 0.02 -0.51 4.01 3.54 3n1mC1 GLY 797 H -0.01 0.21 -0.39 -0.55 8.43 7.69 3n1mC1 GLY 797 HA2 0.03 0.03 0.22 -0.51 4.01 3.77 3n1mC1 GLY 797 HA3 -0.00 0.19 0.86 -0.51 4.01 4.54 3n1mC1 GLU 798 H -0.01 0.15 0.17 -0.55 8.60 8.37 3n1mC1 GLU 798 HA 0.06 0.16 1.00 -0.75 4.29 4.75 3n1mC1 GLU 798 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.04 3n1mC1 GLU 798 HB3 -0.01 0.08 0.06 -0.04 1.99 2.09 3n1mC1 GLU 798 HG2 0.18 -0.01 -0.07 -0.04 2.34 2.40 3n1mC1 GLU 798 HG3 0.21 0.00 -0.16 -0.04 2.34 2.35 3n1mC1 SER 799 H -0.04 0.52 0.27 -0.55 8.46 8.66 3n1mC1 SER 799 HA -0.04 0.29 0.34 -0.75 4.49 4.32 3n1mC1 SER 799 HB2 0.01 0.09 -0.46 -0.04 3.95 3.56 3n1mC1 SER 799 HB3 -0.03 -0.09 -0.13 -0.04 3.93 3.63 3n1mC1 GLU 800 H -0.03 0.59 0.21 -0.55 8.60 8.82 3n1mC1 GLU 800 HA -0.15 -0.01 0.64 -0.75 4.29 4.02 3n1mC1 GLU 800 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 3n1mC1 GLU 800 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 3n1mC1 GLU 800 HG2 -0.00 0.16 0.14 -0.04 2.34 2.60 3n1mC1 GLU 800 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 3n1mC1 PHE 801 H -0.11 0.03 0.14 -0.55 8.34 7.84 3n1mC1 PHE 801 HA -0.02 0.19 0.64 -0.75 4.62 4.68 3n1mC1 PHE 801 HB2 -0.06 -0.07 0.10 -0.04 3.15 3.08 3n1mC1 PHE 801 HB3 -0.08 0.08 0.04 -0.04 3.06 3.06 3n1mC1 PHE 801 HD2 -0.15 -0.01 -0.07 -0.04 7.28 7.02 3n1mC1 PHE 801 HE2 -0.74 -0.02 -0.09 -0.04 7.38 6.48 3n1mC1 PHE 801 HZ -0.52 -0.01 -0.07 -0.04 7.32 6.68 3n1mC1 SER 802 H 0.18 0.37 0.38 -0.55 8.46 8.83 3n1mC1 SER 802 HA 0.13 0.13 0.59 -0.75 4.49 4.57 3n1mC1 SER 802 HB2 0.03 -0.23 0.20 -0.04 3.95 3.91 3n1mC1 SER 802 HB3 0.07 0.06 0.09 -0.04 3.93 4.10 3n1mC1 ASN 803 H 0.07 0.05 0.20 -0.55 8.53 8.30 3n1mC1 ASN 803 HA 0.04 0.06 0.55 -0.75 4.76 4.65 3n1mC1 ASN 803 HB2 -0.04 0.06 0.04 -0.04 2.88 2.90 3n1mC1 ASN 803 HB3 0.06 0.01 0.16 -0.04 2.79 2.99 3n1mC1 ASN 803 HD21 -0.66 0.38 0.11 -0.04 7.03 6.81 3n1mC1 ASN 803 HD22 -0.30 0.02 -0.05 -0.04 7.74 7.37 3n1mC1 VAL 804 H 0.01 0.14 0.14 -0.55 8.24 7.98 3n1mC1 VAL 804 HA 0.01 0.33 1.08 -0.75 4.13 4.80 3n1mC1 VAL 804 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 3n1mC1 VAL 804 HG13 0.06 0.02 -0.19 -0.04 0.97 0.81 3n1mC1 VAL 804 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.78 3n1mC1 MET 805 H 0.04 0.72 0.32 -0.55 8.47 9.00 3n1mC1 MET 805 HA 0.02 0.10 0.68 -0.75 4.52 4.56 3n1mC1 MET 805 HB2 0.06 0.00 0.01 -0.04 2.15 2.18 3n1mC1 MET 805 HB3 0.04 -0.01 -0.05 -0.04 2.03 1.97 3n1mC1 MET 805 HG2 -0.03 0.03 -0.16 -0.04 2.63 2.43 3n1mC1 MET 805 HG3 0.01 -0.04 -0.18 -0.04 2.56 2.31 3n1mC1 MET 805 HE3 -0.03 -0.01 -0.23 -0.04 2.10 1.78 3n1mC1 ILE 806 H 0.04 0.21 0.19 -0.55 8.25 8.14 3n1mC1 ILE 806 HA 0.08 0.43 1.07 -0.75 4.18 5.00 3n1mC1 ILE 806 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 3n1mC1 ILE 806 HG12 0.04 0.04 -0.10 -0.04 1.49 1.42 3n1mC1 ILE 806 HG13 0.04 -0.02 -0.45 -0.04 1.21 0.74 3n1mC1 ILE 806 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 3n1mC1 ILE 806 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3n1mC1 CYS 807 H 0.11 0.61 0.29 -0.55 8.50 8.96 3n1mC1 CYS 807 HA 0.07 0.13 0.84 -0.75 4.58 4.86 3n1mC1 CYS 807 HB2 0.08 0.04 -0.41 -0.04 2.97 2.64 3n1mC1 CYS 807 HB3 0.11 -0.01 -0.14 -0.04 2.97 2.89 3n1mC1 GLU 808 H 0.06 0.18 0.14 -0.55 8.60 8.44 3n1mC1 GLU 808 HA 0.12 0.28 0.86 -0.75 4.29 4.79 3n1mC1 GLU 808 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 3n1mC1 GLU 808 HB3 0.04 0.12 -0.17 -0.04 1.99 1.95 3n1mC1 GLU 808 HG2 0.02 -0.07 -0.22 -0.04 2.34 2.03 3n1mC1 GLU 808 HG3 0.03 -0.07 -0.13 -0.04 2.34 2.14 3n1mC1 THR 809 H 0.17 0.52 0.19 -0.55 8.28 8.61 3n1mC1 THR 809 HA 0.04 0.05 0.61 -0.75 4.39 4.34 3n1mC1 THR 809 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 3n1mC1 THR 809 HG23 0.08 0.00 -0.24 -0.04 1.22 1.02 3n1mC1 LYS 810 H 0.02 0.33 -0.00 -0.55 8.42 8.21 3n1mC1 LYS 810 HA 0.02 0.13 0.58 -0.75 4.32 4.30 3n1mC1 LYS 810 HB2 0.00 -0.18 -0.32 -0.04 1.87 1.33 3n1mC1 LYS 810 HB3 0.00 0.10 -0.00 -0.04 1.79 1.85 3n1mC1 LYS 810 HG2 0.01 0.05 -0.08 -0.04 1.46 1.39 3n1mC1 LYS 810 HG3 0.00 -0.02 -0.17 -0.04 1.46 1.23 3n1mC1 LYS 810 HD2 -0.01 -0.10 -0.14 -0.04 1.69 1.40 3n1mC1 LYS 810 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 3n1mC1 LYS 810 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.84 3n1mC1 LYS 810 HE3 -0.01 0.07 -0.37 -0.04 2.99 2.65 3n1mC1 ALA 811 H 0.01 0.13 0.11 -0.55 8.40 8.11 3n1mC1 ALA 811 HA 0.01 0.04 0.60 -0.75 4.34 4.24 3n1mC1 ALA 811 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 3n1mC1 ARG 812 H 0.01 0.12 0.11 -0.55 8.46 8.15 3n1mC1 ARG 812 HA 0.00 -0.03 0.47 -0.75 4.34 4.03 3n1mC1 ARG 812 HB2 0.00 0.05 0.08 -0.04 1.90 1.99 3n1mC1 ARG 812 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 3n1mC1 ARG 812 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 3n1mC1 ARG 812 HG3 0.01 -0.04 0.11 -0.04 1.67 1.71 3n1mC1 ARG 812 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3n1mC1 ARG 812 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 3n1mC1 LYS 813 H -0.00 0.06 0.09 -0.55 8.42 8.02 3n1mC1 LYS 813 HA -0.00 0.17 0.39 -0.75 4.32 4.13 3n1mC1 LYS 813 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.91 3n1mC1 LYS 813 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 3n1mC1 LYS 813 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 3n1mC1 LYS 813 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.44 3n1mC1 LYS 813 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.67 3n1mC1 LYS 813 HD3 -0.01 0.02 0.03 -0.04 1.68 1.69 3n1mC1 LYS 813 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 3n1mC1 LYS 813 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.92