============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 9 1.000 -49.522 63.158 -33.724 -99.200 -91.000 PHE 14 1.000 -52.162 67.687 -39.540 -99.200 -91.000 HIS 25 0.900 -57.089 58.152 -41.039 -99.200 -91.000 PHE 29 1.000 -52.892 59.570 -35.755 -99.200 -91.000 HIS 34 0.900 -43.431 60.095 -30.706 -99.200 -91.000 PHE 38 1.000 -53.750 63.932 -30.382 -99.200 -91.000 PHE 55 1.000 -65.533 50.945 -26.210 -99.200 -91.000 TYR 63 0.840 -56.542 38.624 -28.450 -99.200 -91.000 PHE 70 1.000 -45.048 52.451 -28.407 -99.200 -91.000 TYR 73 0.840 -48.607 52.106 -22.509 -99.200 -91.000 PHE 78 1.000 -61.962 54.054 -24.532 -99.200 -91.000 PHE 79 1.000 -60.684 47.103 -19.037 -99.200 -91.000 PHE 81 1.000 -59.695 59.037 -16.909 -99.200 -91.000 HIS 97 0.900 -59.688 34.456 -27.343 -99.200 -91.000 TYR 106 0.840 -46.106 44.997 -25.254 -99.200 -91.000 HIS 133 0.900 -54.495 26.297 -18.932 -99.200 -91.000 HIS 145 0.900 -45.213 40.907 -13.268 -99.200 -91.000 PHE 161 1.000 -58.575 29.359 -9.906 -99.200 -91.000 PHE 166 1.000 -49.417 28.246 -5.557 -99.200 -91.000 PHE 171 1.000 -37.403 23.168 -1.639 -99.200 -91.000 HIS 176 0.900 -39.998 30.245 -11.053 -99.200 -91.000 TYR 178 0.840 -40.014 35.529 -13.399 -99.200 -91.000 HIS 189 0.900 -52.921 41.022 -0.742 -99.200 -91.000 HIS 203 0.900 -43.983 26.418 9.712 -99.200 -91.000 HIS 205 0.900 -39.772 20.933 1.700 -99.200 -91.000 TYR 214 0.840 -34.644 33.871 -6.876 -99.200 -91.000 TYR 217 0.840 -35.146 38.029 -0.691 -99.200 -91.000 HIS 221 0.900 -44.520 38.418 3.012 -99.200 -91.000 HIS 225 0.900 -45.657 41.101 6.037 -99.200 -91.000 HIS 248 0.900 -26.358 30.449 3.163 -99.200 -91.000 PHE 250 1.000 -28.658 34.328 -1.272 -99.200 -91.000 HIS 261 0.900 -39.850 42.099 11.921 -99.200 -91.000 HIS 282 0.900 -9.465 34.339 18.706 -99.200 -91.000 TYR 286 0.840 -12.040 37.833 17.260 -99.200 -91.000 TYR 293 0.840 -22.762 37.642 3.252 -99.200 -91.000 TYR 296 0.840 -24.449 44.591 7.584 -99.200 -91.000 HIS 315 0.900 -17.506 43.573 30.902 -99.200 -91.000 HIS 320 0.900 -11.957 40.663 21.628 -99.200 -91.000 TYR 327 0.840 -13.103 43.300 9.947 -99.200 -91.000 TYR 329 0.840 -18.247 44.412 8.264 -99.200 -91.000 HIS 332 0.900 -22.354 50.829 9.999 -99.200 -91.000 TYR 340 0.840 -25.255 50.495 27.289 -99.200 -91.000 TYR 341 0.840 -19.389 51.855 27.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gvtA1 GLY 706 HA2 -0.01 0.02 0.14 -0.51 4.01 3.66 3gvtA1 GLY 706 HA3 0.00 -0.01 0.12 -0.51 4.01 3.62 3gvtA1 ARG 707 H 0.00 0.03 0.11 -0.55 8.46 8.05 3gvtA1 ARG 707 HA 0.02 0.24 0.93 -0.75 4.34 4.78 3gvtA1 ARG 707 HB2 0.03 -0.09 0.07 -0.04 1.90 1.88 3gvtA1 ARG 707 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 3gvtA1 ARG 707 HG2 0.02 0.03 -0.04 -0.04 1.67 1.64 3gvtA1 ARG 707 HG3 0.02 0.07 -0.53 -0.04 1.67 1.19 3gvtA1 ARG 707 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 3gvtA1 ARG 707 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 3gvtA1 SER 708 H 0.04 0.04 0.17 -0.55 8.46 8.16 3gvtA1 SER 708 HA 0.06 0.21 0.76 -0.75 4.49 4.78 3gvtA1 SER 708 HB2 0.08 -0.05 0.14 -0.04 3.95 4.08 3gvtA1 SER 708 HB3 0.05 -0.14 0.07 -0.04 3.93 3.87 3gvtA1 ARG 709 H 0.04 0.22 0.17 -0.55 8.46 8.34 3gvtA1 ARG 709 HA 0.02 0.17 0.56 -0.75 4.34 4.33 3gvtA1 ARG 709 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 3gvtA1 ARG 709 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 3gvtA1 ARG 709 HG2 0.03 -0.06 -0.06 -0.04 1.67 1.54 3gvtA1 ARG 709 HG3 0.01 0.06 0.00 -0.04 1.67 1.71 3gvtA1 ARG 709 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.15 3gvtA1 ARG 709 HD3 0.03 0.03 -0.06 -0.04 3.22 3.17 3gvtA1 LEU 710 H 0.03 0.11 -0.03 -0.55 8.37 7.94 3gvtA1 LEU 710 HA 0.23 0.11 0.34 -0.75 4.35 4.27 3gvtA1 LEU 710 HB2 -0.12 0.04 0.10 -0.04 1.64 1.62 3gvtA1 LEU 710 HB3 -0.10 -0.08 0.04 -0.04 1.64 1.46 3gvtA1 LEU 710 HG 0.05 -0.02 -0.15 -0.04 1.64 1.47 3gvtA1 LEU 710 HD13 -0.14 0.02 0.00 -0.04 0.93 0.77 3gvtA1 LEU 710 HD23 -0.52 0.04 -0.05 -0.04 0.89 0.33 3gvtA1 LEU 711 H 0.08 -0.01 -0.36 -0.55 8.37 7.53 3gvtA1 LEU 711 HA -0.11 0.05 0.41 -0.75 4.35 3.95 3gvtA1 LEU 711 HB2 -0.09 -0.08 0.07 -0.04 1.64 1.49 3gvtA1 LEU 711 HB3 -0.04 0.14 0.11 -0.04 1.64 1.80 3gvtA1 LEU 711 HG -0.16 0.11 -0.13 -0.04 1.64 1.42 3gvtA1 LEU 711 HD13 -0.97 -0.02 -0.04 -0.04 0.93 -0.15 3gvtA1 LEU 711 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.70 3gvtA1 GLU 712 H 0.01 0.52 -0.11 -0.55 8.60 8.48 3gvtA1 GLU 712 HA -0.04 0.04 0.34 -0.75 4.29 3.88 3gvtA1 GLU 712 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 3gvtA1 GLU 712 HB3 -0.03 0.01 -0.08 -0.04 1.99 1.85 3gvtA1 GLU 712 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 3gvtA1 GLU 712 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 3gvtA1 ASP 713 H 0.04 0.78 -0.25 -0.55 8.40 8.42 3gvtA1 ASP 713 HA -0.14 0.08 0.42 -0.75 4.63 4.23 3gvtA1 ASP 713 HB2 0.14 0.07 0.08 -0.04 2.71 2.95 3gvtA1 ASP 713 HB3 -0.50 -0.05 -0.08 -0.04 2.70 2.02 3gvtA1 PHE 714 H 0.28 0.62 -0.04 -0.55 8.34 8.65 3gvtA1 PHE 714 HA 0.00 -0.09 0.47 -0.75 4.62 4.24 3gvtA1 PHE 714 HB2 0.33 -0.03 0.09 -0.04 3.15 3.49 3gvtA1 PHE 714 HB3 0.14 0.12 0.21 -0.04 3.06 3.49 3gvtA1 PHE 714 HD2 -0.12 0.03 -0.03 -0.04 7.28 7.11 3gvtA1 PHE 714 HE2 -0.14 -0.06 -0.19 -0.04 7.38 6.95 3gvtA1 PHE 714 HZ 0.08 0.10 -0.16 -0.04 7.32 7.30 3gvtA1 ARG 715 H -0.03 0.67 -0.21 -0.55 8.46 8.34 3gvtA1 ARG 715 HA -0.52 -0.02 0.35 -0.75 4.34 3.40 3gvtA1 ARG 715 HB2 -0.09 0.08 0.10 -0.04 1.90 1.94 3gvtA1 ARG 715 HB3 -0.15 -0.01 0.10 -0.04 1.80 1.70 3gvtA1 ARG 715 HG2 -0.09 -0.07 0.03 -0.04 1.67 1.50 3gvtA1 ARG 715 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 3gvtA1 ARG 715 HD2 -0.03 -0.14 -0.04 -0.04 3.22 2.97 3gvtA1 ARG 715 HD3 -0.05 0.02 -0.23 -0.04 3.22 2.92 3gvtA1 ASN 716 H -0.22 0.31 -0.96 -0.55 8.53 7.10 3gvtA1 ASN 716 HA -0.18 0.18 0.91 -0.75 4.76 4.91 3gvtA1 ASN 716 HB2 -0.16 0.05 0.12 -0.04 2.88 2.86 3gvtA1 ASN 716 HB3 -0.14 -0.06 0.17 -0.04 2.79 2.72 3gvtA1 ASN 716 HD21 -0.07 -0.10 -0.09 -0.04 7.03 6.74 3gvtA1 ASN 716 HD22 -0.09 -0.08 -0.10 -0.04 7.74 7.42 3gvtA1 ASN 717 H -0.31 0.43 -0.09 -0.55 8.53 8.01 3gvtA1 ASN 717 HA -0.19 0.00 0.27 -0.75 4.76 4.10 3gvtA1 ASN 717 HB2 -0.12 0.15 0.02 -0.04 2.88 2.89 3gvtA1 ASN 717 HB3 -0.10 -0.05 0.15 -0.04 2.79 2.75 3gvtA1 ASN 717 HD21 -0.14 -0.01 -0.08 -0.04 7.03 6.76 3gvtA1 ASN 717 HD22 -0.11 0.03 -0.12 -0.04 7.74 7.50 3gvtA1 ARG 718 H -0.30 0.38 -0.23 -0.55 8.46 7.75 3gvtA1 ARG 718 HA -0.24 0.14 0.57 -0.75 4.34 4.06 3gvtA1 ARG 718 HB2 -0.78 0.03 -0.19 -0.04 1.90 0.91 3gvtA1 ARG 718 HB3 -0.89 -0.07 -0.07 -0.04 1.80 0.73 3gvtA1 ARG 718 HG2 -0.23 0.03 -0.01 -0.04 1.67 1.42 3gvtA1 ARG 718 HG3 -0.26 0.12 -0.03 -0.04 1.67 1.46 3gvtA1 ARG 718 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.01 3gvtA1 ARG 718 HD3 -0.23 -0.08 0.00 -0.04 3.22 2.87 3gvtA1 PHE 719 H -0.10 0.10 -0.29 -0.55 8.34 7.49 3gvtA1 PHE 719 HA 0.02 0.23 0.83 -0.75 4.62 4.95 3gvtA1 PHE 719 HB2 0.10 -0.01 0.10 -0.04 3.15 3.30 3gvtA1 PHE 719 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.98 3gvtA1 PHE 719 HD2 0.07 0.05 -0.09 -0.04 7.28 7.27 3gvtA1 PHE 719 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 3gvtA1 PHE 719 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.17 3gvtA1 PRO 720 HA 0.08 0.10 0.43 -0.51 4.44 4.53 3gvtA1 PRO 720 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 3gvtA1 PRO 720 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 3gvtA1 PRO 720 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 3gvtA1 PRO 720 HG3 0.03 0.09 0.02 -0.04 2.03 2.12 3gvtA1 PRO 720 HD2 0.10 0.16 0.03 -0.04 3.68 3.93 3gvtA1 PRO 720 HD3 0.01 0.28 -0.29 -0.04 3.65 3.62 3gvtA1 ASN 721 H 0.12 0.09 -0.28 -0.55 8.53 7.91 3gvtA1 ASN 721 HA 0.09 0.25 0.72 -0.75 4.76 5.07 3gvtA1 ASN 721 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 3gvtA1 ASN 721 HB3 0.05 0.01 0.12 -0.04 2.79 2.92 3gvtA1 ASN 721 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 3gvtA1 ASN 721 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 3gvtA1 LEU 722 H 0.16 0.35 -0.47 -0.55 8.37 7.87 3gvtA1 LEU 722 HA -0.00 -0.01 0.18 -0.75 4.35 3.76 3gvtA1 LEU 722 HB2 0.12 0.09 0.05 -0.04 1.64 1.86 3gvtA1 LEU 722 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.50 3gvtA1 LEU 722 HG -0.15 -0.04 -0.04 -0.04 1.64 1.37 3gvtA1 LEU 722 HD13 -0.40 0.00 -0.03 -0.04 0.93 0.47 3gvtA1 LEU 722 HD23 -0.55 -0.01 -0.11 -0.04 0.89 0.18 3gvtA1 GLN 723 H -0.01 0.14 0.16 -0.55 8.47 8.21 3gvtA1 GLN 723 HA 0.15 0.26 0.86 -0.75 4.36 4.88 3gvtA1 GLN 723 HB2 -0.01 -0.11 0.02 -0.04 2.15 2.01 3gvtA1 GLN 723 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 3gvtA1 GLN 723 HG2 0.03 0.22 -0.26 -0.04 2.40 2.35 3gvtA1 GLN 723 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 3gvtA1 GLN 723 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.87 3gvtA1 GLN 723 HE22 0.04 0.11 -0.12 -0.04 7.69 7.68 3gvtA1 LEU 724 H -0.00 0.24 0.12 -0.55 8.37 8.18 3gvtA1 LEU 724 HA 0.02 0.10 0.32 -0.75 4.35 4.04 3gvtA1 LEU 724 HB2 -0.03 -0.06 0.12 -0.04 1.64 1.63 3gvtA1 LEU 724 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.59 3gvtA1 LEU 724 HG -0.11 0.03 0.05 -0.04 1.64 1.57 3gvtA1 LEU 724 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 3gvtA1 LEU 724 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 3gvtA1 ARG 725 H -0.02 0.11 -0.14 -0.55 8.46 7.86 3gvtA1 ARG 725 HA -0.03 0.05 0.36 -0.75 4.34 3.96 3gvtA1 ARG 725 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.87 3gvtA1 ARG 725 HB3 -0.03 0.09 -0.09 -0.04 1.80 1.72 3gvtA1 ARG 725 HG2 -0.02 0.06 0.01 -0.04 1.67 1.68 3gvtA1 ARG 725 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 3gvtA1 ARG 725 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.12 3gvtA1 ARG 725 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 3gvtA1 ASP 726 H -0.07 0.23 -0.40 -0.55 8.40 7.61 3gvtA1 ASP 726 HA -0.11 0.09 0.45 -0.75 4.63 4.31 3gvtA1 ASP 726 HB2 -0.21 0.06 0.06 -0.04 2.71 2.58 3gvtA1 ASP 726 HB3 -0.24 0.01 0.11 -0.04 2.70 2.54 3gvtA1 LEU 727 H -0.12 0.61 -0.47 -0.55 8.37 7.85 3gvtA1 LEU 727 HA -0.27 0.14 0.56 -0.75 4.35 4.03 3gvtA1 LEU 727 HB2 -0.15 0.18 0.06 -0.04 1.64 1.70 3gvtA1 LEU 727 HB3 -0.33 -0.18 0.00 -0.04 1.64 1.10 3gvtA1 LEU 727 HG -0.24 0.15 -0.13 -0.04 1.64 1.38 3gvtA1 LEU 727 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 3gvtA1 LEU 727 HD23 -1.13 0.01 -0.23 -0.04 0.89 -0.50 3gvtA1 ILE 728 H -0.04 0.36 -0.22 -0.55 8.25 7.80 3gvtA1 ILE 728 HA -0.02 -0.09 0.43 -0.75 4.18 3.75 3gvtA1 ILE 728 HB -0.02 -0.01 -0.01 -0.04 1.89 1.81 3gvtA1 ILE 728 HG12 -0.02 0.07 0.09 -0.04 1.49 1.58 3gvtA1 ILE 728 HG13 -0.01 0.01 0.06 -0.04 1.21 1.23 3gvtA1 ILE 728 HG23 -0.02 0.00 0.05 -0.04 0.93 0.93 3gvtA1 ILE 728 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 3gvtA1 GLY 729 H -0.06 0.06 0.23 -0.55 8.43 8.12 3gvtA1 GLY 729 HA2 -0.15 0.01 0.36 -0.51 4.01 3.72 3gvtA1 GLY 729 HA3 -0.25 0.17 0.65 -0.51 4.01 4.07 3gvtA1 HIS 730 H -0.01 0.17 0.13 -0.55 8.41 8.16 3gvtA1 HIS 730 HA 0.08 0.09 0.72 -0.75 4.63 4.76 3gvtA1 HIS 730 HB2 -0.11 0.21 -0.11 -0.04 3.26 3.22 3gvtA1 HIS 730 HB3 0.22 -0.14 0.07 -0.04 3.20 3.30 3gvtA1 HIS 730 HD2 0.10 -0.12 0.05 -0.04 6.97 6.95 3gvtA1 HIS 730 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 3gvtA1 ILE 731 H 0.02 0.02 0.16 -0.55 8.25 7.90 3gvtA1 ILE 731 HA 0.06 0.11 0.27 -0.75 4.18 3.87 3gvtA1 ILE 731 HB 0.01 -0.06 0.10 -0.04 1.89 1.89 3gvtA1 ILE 731 HG12 -0.02 0.07 0.01 -0.04 1.49 1.51 3gvtA1 ILE 731 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 3gvtA1 ILE 731 HG23 0.06 0.04 -0.16 -0.04 0.93 0.83 3gvtA1 ILE 731 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 3gvtA1 VAL 732 H 0.04 0.10 -0.19 -0.55 8.24 7.65 3gvtA1 VAL 732 HA 0.06 0.10 0.37 -0.75 4.13 3.91 3gvtA1 VAL 732 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 3gvtA1 VAL 732 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 3gvtA1 VAL 732 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 3gvtA1 GLU 733 H 0.14 0.09 -0.31 -0.55 8.60 7.97 3gvtA1 GLU 733 HA 0.08 0.07 0.40 -0.75 4.29 4.09 3gvtA1 GLU 733 HB2 0.18 -0.02 0.12 -0.04 2.09 2.32 3gvtA1 GLU 733 HB3 0.26 0.06 0.08 -0.04 1.99 2.35 3gvtA1 GLU 733 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 3gvtA1 GLU 733 HG3 0.08 0.04 0.03 -0.04 2.34 2.44 3gvtA1 PHE 734 H 0.44 0.60 -0.09 -0.55 8.34 8.73 3gvtA1 PHE 734 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 3gvtA1 PHE 734 HB2 0.02 0.10 0.06 -0.04 3.15 3.29 3gvtA1 PHE 734 HB3 -0.00 0.03 -0.11 -0.04 3.06 2.94 3gvtA1 PHE 734 HD2 -0.19 0.08 0.00 -0.04 7.28 7.14 3gvtA1 PHE 734 HE2 -0.77 -0.03 -0.10 -0.04 7.38 6.44 3gvtA1 PHE 734 HZ -0.13 0.07 -0.26 -0.04 7.32 6.95 3gvtA1 SER 735 H 0.18 0.44 -0.34 -0.55 8.46 8.18 3gvtA1 SER 735 HA 0.15 0.05 0.25 -0.75 4.49 4.18 3gvtA1 SER 735 HB2 0.10 0.08 0.11 -0.04 3.95 4.20 3gvtA1 SER 735 HB3 0.11 -0.06 0.01 -0.04 3.93 3.94 3gvtA1 GLN 736 H 0.10 0.39 -0.39 -0.55 8.47 8.01 3gvtA1 GLN 736 HA 0.13 -0.07 0.56 -0.75 4.36 4.23 3gvtA1 GLN 736 HB2 0.06 0.09 0.03 -0.04 2.15 2.29 3gvtA1 GLN 736 HB3 0.06 -0.09 0.11 -0.04 2.02 2.07 3gvtA1 GLN 736 HG2 0.06 -0.13 -0.06 -0.04 2.40 2.23 3gvtA1 GLN 736 HG3 0.07 0.43 0.16 -0.04 2.39 3.00 3gvtA1 GLN 736 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.86 3gvtA1 GLN 736 HE22 0.04 -0.02 -0.15 -0.04 7.69 7.53 3gvtA1 ASP 737 H 0.06 0.32 -0.43 -0.55 8.40 7.79 3gvtA1 ASP 737 HA 0.01 0.13 0.69 -0.75 4.63 4.71 3gvtA1 ASP 737 HB2 -0.07 0.12 0.03 -0.04 2.71 2.75 3gvtA1 ASP 737 HB3 -0.09 0.06 0.17 -0.04 2.70 2.80 3gvtA1 GLN 738 H -0.38 0.21 0.16 -0.55 8.47 7.91 3gvtA1 GLN 738 HA -1.94 0.10 0.26 -0.75 4.36 2.03 3gvtA1 GLN 738 HB2 -0.87 0.04 0.16 -0.04 2.15 1.44 3gvtA1 GLN 738 HB3 -0.79 -0.03 0.14 -0.04 2.02 1.30 3gvtA1 GLN 738 HG2 -0.76 0.01 -0.12 -0.04 2.40 1.49 3gvtA1 GLN 738 HG3 -1.05 0.03 0.05 -0.04 2.39 1.37 3gvtA1 GLN 738 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 3gvtA1 GLN 738 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.54 3gvtA1 HIS 739 H -0.20 0.05 -0.15 -0.55 8.41 7.56 3gvtA1 HIS 739 HA -0.03 0.15 0.47 -0.75 4.63 4.47 3gvtA1 HIS 739 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 3gvtA1 HIS 739 HB3 0.01 0.06 -0.02 -0.04 3.20 3.22 3gvtA1 HIS 739 HD2 -0.06 0.03 -0.03 -0.04 6.97 6.86 3gvtA1 HIS 739 HE1 -0.09 0.03 0.01 -0.04 7.75 7.66 3gvtA1 GLY 740 H 0.11 -0.02 -0.18 -0.55 8.43 7.80 3gvtA1 GLY 740 HA2 0.22 0.01 0.50 -0.51 4.01 4.23 3gvtA1 GLY 740 HA3 0.06 0.11 0.36 -0.51 4.01 4.02 3gvtA1 SER 741 H 0.03 0.79 -0.06 -0.55 8.46 8.68 3gvtA1 SER 741 HA 0.14 -0.07 0.36 -0.75 4.49 4.17 3gvtA1 SER 741 HB2 0.16 0.19 -0.05 -0.04 3.95 4.21 3gvtA1 SER 741 HB3 -0.00 0.11 0.04 -0.04 3.93 4.03 3gvtA1 ARG 742 H -0.00 0.37 -0.22 -0.55 8.46 8.06 3gvtA1 ARG 742 HA -0.02 0.02 0.38 -0.75 4.34 3.98 3gvtA1 ARG 742 HB2 -0.06 0.11 0.16 -0.04 1.90 2.06 3gvtA1 ARG 742 HB3 0.10 0.10 0.09 -0.04 1.80 2.05 3gvtA1 ARG 742 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 3gvtA1 ARG 742 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.55 3gvtA1 ARG 742 HD2 -0.05 -0.05 0.06 -0.04 3.22 3.14 3gvtA1 ARG 742 HD3 -0.10 0.02 0.02 -0.04 3.22 3.12 3gvtA1 PHE 743 H 0.31 0.45 -0.30 -0.55 8.34 8.25 3gvtA1 PHE 743 HA 0.08 0.03 0.39 -0.75 4.62 4.37 3gvtA1 PHE 743 HB2 0.31 0.04 0.09 -0.04 3.15 3.55 3gvtA1 PHE 743 HB3 0.07 0.11 0.18 -0.04 3.06 3.37 3gvtA1 PHE 743 HD2 0.04 0.03 -0.12 -0.04 7.28 7.18 3gvtA1 PHE 743 HE2 -0.06 0.03 -0.20 -0.04 7.38 7.10 3gvtA1 PHE 743 HZ -0.07 -0.04 -0.60 -0.04 7.32 6.58 3gvtA1 ILE 744 H 0.19 0.64 -0.12 -0.55 8.25 8.42 3gvtA1 ILE 744 HA -0.16 -0.04 0.46 -0.75 4.18 3.69 3gvtA1 ILE 744 HB 0.11 0.17 0.08 -0.04 1.89 2.21 3gvtA1 ILE 744 HG12 0.11 -0.09 -0.05 -0.04 1.49 1.42 3gvtA1 ILE 744 HG13 0.28 0.15 -0.04 -0.04 1.21 1.57 3gvtA1 ILE 744 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 3gvtA1 ILE 744 HD13 0.15 -0.04 -0.14 -0.04 0.88 0.81 3gvtA1 GLN 745 H 0.00 0.61 -0.16 -0.55 8.47 8.37 3gvtA1 GLN 745 HA -0.06 -0.01 0.31 -0.75 4.36 3.85 3gvtA1 GLN 745 HB2 -0.03 0.12 0.14 -0.04 2.15 2.34 3gvtA1 GLN 745 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.89 3gvtA1 GLN 745 HG2 0.08 -0.00 -0.16 -0.04 2.40 2.28 3gvtA1 GLN 745 HG3 0.07 0.11 -0.04 -0.04 2.39 2.49 3gvtA1 GLN 745 HE21 -0.21 -0.02 -0.06 -0.04 6.97 6.65 3gvtA1 GLN 745 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 3gvtA1 GLN 746 H -0.11 0.50 -0.21 -0.55 8.47 8.10 3gvtA1 GLN 746 HA -0.13 0.06 0.40 -0.75 4.36 3.93 3gvtA1 GLN 746 HB2 -0.12 0.11 0.14 -0.04 2.15 2.24 3gvtA1 GLN 746 HB3 -0.11 -0.03 -0.01 -0.04 2.02 1.83 3gvtA1 GLN 746 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 3gvtA1 GLN 746 HG3 -0.05 0.04 0.04 -0.04 2.39 2.38 3gvtA1 GLN 746 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 3gvtA1 GLN 746 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 3gvtA1 LYS 747 H -0.32 0.46 -0.15 -0.55 8.42 7.85 3gvtA1 LYS 747 HA -0.24 0.06 0.46 -0.75 4.32 3.86 3gvtA1 LYS 747 HB2 -0.41 0.09 0.14 -0.04 1.87 1.64 3gvtA1 LYS 747 HB3 -0.27 -0.16 -0.00 -0.04 1.79 1.32 3gvtA1 LYS 747 HG2 -0.76 0.13 0.06 -0.04 1.46 0.84 3gvtA1 LYS 747 HG3 -1.08 -0.10 -0.04 -0.04 1.46 0.20 3gvtA1 LYS 747 HD2 -0.20 -0.16 0.04 -0.04 1.69 1.33 3gvtA1 LYS 747 HD3 -0.22 0.04 0.01 -0.04 1.68 1.47 3gvtA1 LYS 747 HE2 -0.28 0.03 -0.01 -0.04 2.99 2.69 3gvtA1 LYS 747 HE3 -0.01 0.02 0.09 -0.04 2.99 3.05 3gvtA1 LEU 748 H -0.22 0.61 -0.18 -0.55 8.37 8.03 3gvtA1 LEU 748 HA -0.21 -0.09 0.40 -0.75 4.35 3.69 3gvtA1 LEU 748 HB2 -0.25 0.20 0.10 -0.04 1.64 1.65 3gvtA1 LEU 748 HB3 -0.37 -0.02 -0.06 -0.04 1.64 1.14 3gvtA1 LEU 748 HG -0.12 0.20 0.02 -0.04 1.64 1.70 3gvtA1 LEU 748 HD13 -0.25 -0.03 -0.09 -0.04 0.93 0.52 3gvtA1 LEU 748 HD23 -0.11 -0.05 -0.04 -0.04 0.89 0.65 3gvtA1 GLU 749 H -0.34 0.35 -0.36 -0.55 8.60 7.70 3gvtA1 GLU 749 HA -1.23 0.03 0.37 -0.75 4.29 2.71 3gvtA1 GLU 749 HB2 -0.35 0.07 0.14 -0.04 2.09 1.91 3gvtA1 GLU 749 HB3 -0.27 0.10 0.05 -0.04 1.99 1.84 3gvtA1 GLU 749 HG2 -0.42 -0.01 0.10 -0.04 2.34 1.97 3gvtA1 GLU 749 HG3 -0.41 -0.02 0.05 -0.04 2.34 1.91 3gvtA1 ARG 750 H -0.24 0.29 -0.53 -0.55 8.46 7.43 3gvtA1 ARG 750 HA -0.13 0.21 0.91 -0.75 4.34 4.57 3gvtA1 ARG 750 HB2 -0.12 0.01 0.06 -0.04 1.90 1.81 3gvtA1 ARG 750 HB3 -0.08 -0.08 0.15 -0.04 1.80 1.76 3gvtA1 ARG 750 HG2 -0.08 -0.01 -0.08 -0.04 1.67 1.47 3gvtA1 ARG 750 HG3 -0.15 -0.05 -0.53 -0.04 1.67 0.90 3gvtA1 ARG 750 HD2 -0.09 0.02 -0.04 -0.04 3.22 3.07 3gvtA1 ARG 750 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.05 3gvtA1 ALA 751 H -0.16 0.34 -0.11 -0.55 8.40 7.91 3gvtA1 ALA 751 HA -0.08 0.03 0.39 -0.75 4.34 3.92 3gvtA1 ALA 751 HB3 -0.09 0.00 0.02 -0.04 1.41 1.30 3gvtA1 THR 752 H -0.03 0.03 0.20 -0.55 8.28 7.93 3gvtA1 THR 752 HA -0.02 0.28 0.74 -0.75 4.39 4.63 3gvtA1 THR 752 HB -0.02 0.13 0.18 -0.04 4.32 4.57 3gvtA1 THR 752 HG23 -0.01 -0.13 0.10 -0.04 1.22 1.13 3gvtA1 PRO 753 HA 0.01 0.11 0.53 -0.51 4.44 4.59 3gvtA1 PRO 753 HB2 0.00 -0.03 0.11 -0.04 2.28 2.31 3gvtA1 PRO 753 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3gvtA1 PRO 753 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 3gvtA1 PRO 753 HG3 0.01 0.14 0.12 -0.04 2.03 2.25 3gvtA1 PRO 753 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 3gvtA1 PRO 753 HD3 -0.00 0.35 0.24 -0.04 3.65 4.19 3gvtA1 ALA 754 H 0.00 0.16 -0.15 -0.55 8.40 7.87 3gvtA1 ALA 754 HA 0.02 0.09 0.47 -0.75 4.34 4.16 3gvtA1 ALA 754 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3gvtA1 GLU 755 H 0.00 0.10 -0.18 -0.55 8.60 7.97 3gvtA1 GLU 755 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 3gvtA1 GLU 755 HB2 -0.02 0.20 0.17 -0.04 2.09 2.41 3gvtA1 GLU 755 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 3gvtA1 GLU 755 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 3gvtA1 GLU 755 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 3gvtA1 ARG 756 H 0.02 0.62 -0.18 -0.55 8.46 8.37 3gvtA1 ARG 756 HA 0.10 0.01 0.31 -0.75 4.34 4.01 3gvtA1 ARG 756 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 3gvtA1 ARG 756 HB3 0.14 -0.05 -0.03 -0.04 1.80 1.83 3gvtA1 ARG 756 HG2 -0.06 -0.07 -0.03 -0.04 1.67 1.47 3gvtA1 ARG 756 HG3 -0.02 0.10 -0.28 -0.04 1.67 1.42 3gvtA1 ARG 756 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 3gvtA1 ARG 756 HD3 -0.08 -0.06 -0.07 -0.04 3.22 2.97 3gvtA1 GLN 757 H 0.07 0.65 -0.07 -0.55 8.47 8.57 3gvtA1 GLN 757 HA 0.15 -0.01 0.56 -0.75 4.36 4.30 3gvtA1 GLN 757 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 3gvtA1 GLN 757 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 3gvtA1 GLN 757 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 3gvtA1 GLN 757 HG3 0.06 -0.01 -0.04 -0.04 2.39 2.36 3gvtA1 GLN 757 HE21 0.14 0.00 -0.05 -0.04 6.97 7.02 3gvtA1 GLN 757 HE22 0.13 0.01 -0.02 -0.04 7.69 7.77 3gvtA1 ILE 758 H 0.06 0.70 -0.09 -0.55 8.25 8.36 3gvtA1 ILE 758 HA 0.03 -0.00 0.44 -0.75 4.18 3.89 3gvtA1 ILE 758 HB 0.03 0.15 0.22 -0.04 1.89 2.24 3gvtA1 ILE 758 HG12 0.02 0.16 -0.12 -0.04 1.49 1.50 3gvtA1 ILE 758 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.09 3gvtA1 ILE 758 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.78 3gvtA1 ILE 758 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 3gvtA1 VAL 759 H 0.10 0.62 -0.10 -0.55 8.24 8.31 3gvtA1 VAL 759 HA 0.06 -0.09 0.24 -0.75 4.13 3.58 3gvtA1 VAL 759 HB 0.36 0.20 0.13 -0.04 2.12 2.78 3gvtA1 VAL 759 HG13 0.19 -0.03 -0.09 -0.04 0.97 1.00 3gvtA1 VAL 759 HG23 0.07 0.14 0.03 -0.04 0.95 1.15 3gvtA1 PHE 760 H 0.27 0.65 -0.10 -0.55 8.34 8.61 3gvtA1 PHE 760 HA -0.42 -0.03 0.28 -0.75 4.62 3.69 3gvtA1 PHE 760 HB2 -0.22 0.12 0.11 -0.04 3.15 3.12 3gvtA1 PHE 760 HB3 -0.10 0.03 0.12 -0.04 3.06 3.07 3gvtA1 PHE 760 HD2 -1.12 0.04 -0.09 -0.04 7.28 6.07 3gvtA1 PHE 760 HE2 -0.30 0.04 -0.04 -0.04 7.38 7.04 3gvtA1 PHE 760 HZ -0.18 0.06 0.07 -0.04 7.32 7.23 3gvtA1 ASN 761 H 0.06 0.68 -0.23 -0.55 8.53 8.50 3gvtA1 ASN 761 HA -0.07 -0.00 0.47 -0.75 4.76 4.40 3gvtA1 ASN 761 HB2 0.01 0.20 0.21 -0.04 2.88 3.26 3gvtA1 ASN 761 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.68 3gvtA1 ASN 761 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 3gvtA1 ASN 761 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 3gvtA1 GLU 762 H -0.05 0.43 -0.07 -0.55 8.60 8.36 3gvtA1 GLU 762 HA -0.07 0.09 0.57 -0.75 4.29 4.13 3gvtA1 GLU 762 HB2 -0.03 0.05 0.10 -0.04 2.09 2.17 3gvtA1 GLU 762 HB3 -0.04 -0.13 0.09 -0.04 1.99 1.87 3gvtA1 GLU 762 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 3gvtA1 GLU 762 HG3 -0.02 0.25 0.07 -0.04 2.34 2.60 3gvtA1 ILE 763 H -0.18 0.51 -0.12 -0.55 8.25 7.91 3gvtA1 ILE 763 HA -0.10 -0.01 0.10 -0.75 4.18 3.42 3gvtA1 ILE 763 HB -0.11 -0.03 -0.07 -0.04 1.89 1.64 3gvtA1 ILE 763 HG12 -0.45 0.03 -0.02 -0.04 1.49 1.01 3gvtA1 ILE 763 HG13 -0.65 0.08 -0.15 -0.04 1.21 0.46 3gvtA1 ILE 763 HG23 0.01 0.05 -0.12 -0.04 0.93 0.83 3gvtA1 ILE 763 HD13 -0.32 -0.01 -0.16 -0.04 0.88 0.35 3gvtA1 LEU 764 H -0.45 0.56 -0.20 -0.55 8.37 7.73 3gvtA1 LEU 764 HA -0.36 -0.01 0.28 -0.75 4.35 3.50 3gvtA1 LEU 764 HB2 -0.87 0.10 0.10 -0.04 1.64 0.93 3gvtA1 LEU 764 HB3 -0.29 0.08 0.06 -0.04 1.64 1.45 3gvtA1 LEU 764 HG -0.14 -0.01 -0.08 -0.04 1.64 1.38 3gvtA1 LEU 764 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.65 3gvtA1 LEU 764 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3gvtA1 GLN 765 H -0.14 0.31 -0.41 -0.55 8.47 7.68 3gvtA1 GLN 765 HA -0.06 0.05 0.39 -0.75 4.36 3.99 3gvtA1 GLN 765 HB2 -0.06 0.17 0.07 -0.04 2.15 2.28 3gvtA1 GLN 765 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 3gvtA1 GLN 765 HG2 -0.05 -0.04 0.05 -0.04 2.40 2.31 3gvtA1 GLN 765 HG3 -0.08 0.24 0.13 -0.04 2.39 2.64 3gvtA1 GLN 765 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.88 3gvtA1 GLN 765 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 3gvtA1 ALA 766 H -0.08 0.51 -0.44 -0.55 8.40 7.84 3gvtA1 ALA 766 HA -0.00 0.15 0.74 -0.75 4.34 4.47 3gvtA1 ALA 766 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 3gvtA1 ALA 767 H -0.04 0.45 -0.12 -0.55 8.40 8.14 3gvtA1 ALA 767 HA -0.05 0.03 0.23 -0.75 4.34 3.80 3gvtA1 ALA 767 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3gvtA1 TYR 768 H 0.14 0.17 -0.11 -0.55 8.29 7.94 3gvtA1 TYR 768 HA 0.01 0.10 0.28 -0.75 4.56 4.20 3gvtA1 TYR 768 HB2 0.01 0.10 0.07 -0.04 3.06 3.19 3gvtA1 TYR 768 HB3 -0.02 -0.05 0.01 -0.04 2.98 2.88 3gvtA1 TYR 768 HD2 0.01 0.06 -0.17 -0.04 7.15 7.00 3gvtA1 TYR 768 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.74 3gvtA1 GLN 769 H 0.12 0.08 -0.30 -0.55 8.47 7.83 3gvtA1 GLN 769 HA 0.06 0.04 0.39 -0.75 4.36 4.10 3gvtA1 GLN 769 HB2 0.06 -0.02 0.07 -0.04 2.15 2.21 3gvtA1 GLN 769 HB3 0.03 0.18 0.09 -0.04 2.02 2.28 3gvtA1 GLN 769 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.23 3gvtA1 GLN 769 HG3 0.04 0.00 0.00 -0.04 2.39 2.39 3gvtA1 GLN 769 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.84 3gvtA1 GLN 769 HE22 0.02 -0.02 -0.12 -0.04 7.69 7.53 3gvtA1 LEU 770 H -0.01 0.62 -0.12 -0.55 8.37 8.31 3gvtA1 LEU 770 HA -0.01 -0.05 0.38 -0.75 4.35 3.91 3gvtA1 LEU 770 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 3gvtA1 LEU 770 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.50 3gvtA1 LEU 770 HG 0.00 0.12 -0.00 -0.04 1.64 1.72 3gvtA1 LEU 770 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 3gvtA1 LEU 770 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 3gvtA1 MET 771 H -0.08 0.59 -0.28 -0.55 8.47 8.15 3gvtA1 MET 771 HA -0.03 0.01 0.33 -0.75 4.52 4.07 3gvtA1 MET 771 HB2 -0.27 0.14 0.07 -0.04 2.15 2.05 3gvtA1 MET 771 HB3 -0.10 -0.08 0.02 -0.04 2.03 1.83 3gvtA1 MET 771 HG2 0.02 -0.07 -0.07 -0.04 2.63 2.47 3gvtA1 MET 771 HG3 -0.03 0.39 -0.06 -0.04 2.56 2.81 3gvtA1 MET 771 HE3 -0.09 -0.01 -0.15 -0.04 2.10 1.81 3gvtA1 THR 772 H -0.12 0.41 -0.43 -0.55 8.28 7.59 3gvtA1 THR 772 HA 0.00 0.02 0.80 -0.75 4.39 4.46 3gvtA1 THR 772 HB -0.00 -0.08 0.18 -0.04 4.32 4.37 3gvtA1 THR 772 HG23 -0.21 -0.03 -0.06 -0.04 1.22 0.88 3gvtA1 ASP 773 H -0.08 0.36 -0.42 -0.55 8.40 7.72 3gvtA1 ASP 773 HA -0.16 0.13 0.80 -0.75 4.63 4.65 3gvtA1 ASP 773 HB2 -0.05 0.20 0.05 -0.04 2.71 2.87 3gvtA1 ASP 773 HB3 -0.07 -0.02 0.18 -0.04 2.70 2.75 3gvtA1 VAL 774 H -0.52 0.18 0.19 -0.55 8.24 7.54 3gvtA1 VAL 774 HA -2.16 0.09 0.28 -0.75 4.13 1.59 3gvtA1 VAL 774 HB -0.65 0.02 0.16 -0.04 2.12 1.61 3gvtA1 VAL 774 HG13 -0.70 0.00 0.06 -0.04 0.97 0.29 3gvtA1 VAL 774 HG23 -0.73 0.02 -0.02 -0.04 0.95 0.18 3gvtA1 PHE 775 H -0.22 -0.00 -0.18 -0.55 8.34 7.38 3gvtA1 PHE 775 HA 0.26 0.25 1.01 -0.75 4.62 5.38 3gvtA1 PHE 775 HB2 0.01 0.04 -0.25 -0.04 3.15 2.91 3gvtA1 PHE 775 HB3 0.07 0.03 -0.10 -0.04 3.06 3.02 3gvtA1 PHE 775 HD2 0.03 0.18 -0.06 -0.04 7.28 7.39 3gvtA1 PHE 775 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 3gvtA1 PHE 775 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 3gvtA1 GLY 776 H 0.00 -0.07 -0.06 -0.55 8.43 7.76 3gvtA1 GLY 776 HA2 0.12 0.13 0.33 -0.51 4.01 4.09 3gvtA1 GLY 776 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 3gvtA1 ASN 777 H -0.12 0.39 -0.31 -0.55 8.53 7.95 3gvtA1 ASN 777 HA -0.02 0.02 0.19 -0.75 4.76 4.20 3gvtA1 ASN 777 HB2 -0.08 0.01 0.02 -0.04 2.88 2.79 3gvtA1 ASN 777 HB3 -0.12 0.11 -0.03 -0.04 2.79 2.71 3gvtA1 ASN 777 HD21 -0.71 0.10 -0.02 -0.04 7.03 6.36 3gvtA1 ASN 777 HD22 -0.43 0.29 -0.17 -0.04 7.74 7.39 3gvtA1 TYR 778 H 0.05 0.32 -0.50 -0.55 8.29 7.62 3gvtA1 TYR 778 HA 0.09 0.06 0.31 -0.75 4.56 4.26 3gvtA1 TYR 778 HB2 0.09 0.15 0.04 -0.04 3.06 3.30 3gvtA1 TYR 778 HB3 0.08 -0.03 -0.04 -0.04 2.98 2.95 3gvtA1 TYR 778 HD2 0.11 0.08 0.07 -0.04 7.15 7.36 3gvtA1 TYR 778 HE2 0.09 0.06 0.06 -0.04 6.85 7.02 3gvtA1 VAL 779 H 0.20 0.37 -0.19 -0.55 8.24 8.08 3gvtA1 VAL 779 HA 0.15 0.05 0.44 -0.75 4.13 4.02 3gvtA1 VAL 779 HB 0.15 0.14 0.11 -0.04 2.12 2.48 3gvtA1 VAL 779 HG13 0.23 -0.02 -0.15 -0.04 0.97 0.99 3gvtA1 VAL 779 HG23 0.15 0.01 0.02 -0.04 0.95 1.09 3gvtA1 ILE 780 H 0.14 0.43 -0.18 -0.55 8.25 8.09 3gvtA1 ILE 780 HA 0.20 -0.02 0.39 -0.75 4.18 4.00 3gvtA1 ILE 780 HB 0.11 0.19 0.04 -0.04 1.89 2.19 3gvtA1 ILE 780 HG12 0.06 0.13 -0.14 -0.04 1.49 1.50 3gvtA1 ILE 780 HG13 0.03 0.00 -0.23 -0.04 1.21 0.97 3gvtA1 ILE 780 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.87 3gvtA1 ILE 780 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 3gvtA1 GLN 781 H 0.17 0.54 -0.22 -0.55 8.47 8.42 3gvtA1 GLN 781 HA 0.35 0.02 0.33 -0.75 4.36 4.30 3gvtA1 GLN 781 HB2 0.18 0.16 0.11 -0.04 2.15 2.56 3gvtA1 GLN 781 HB3 0.17 -0.02 -0.04 -0.04 2.02 2.08 3gvtA1 GLN 781 HG2 0.12 -0.06 -0.07 -0.04 2.40 2.35 3gvtA1 GLN 781 HG3 0.04 0.21 -0.11 -0.04 2.39 2.50 3gvtA1 GLN 781 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 3gvtA1 GLN 781 HE22 -0.16 -0.03 -0.22 -0.04 7.69 7.23 3gvtA1 LYS 782 H 0.17 0.40 -0.30 -0.55 8.42 8.14 3gvtA1 LYS 782 HA 0.19 0.05 0.34 -0.75 4.32 4.15 3gvtA1 LYS 782 HB2 -0.00 0.09 0.14 -0.04 1.87 2.06 3gvtA1 LYS 782 HB3 -0.09 -0.05 -0.01 -0.04 1.79 1.60 3gvtA1 LYS 782 HG2 0.12 0.05 0.03 -0.04 1.46 1.62 3gvtA1 LYS 782 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 3gvtA1 LYS 782 HD2 -0.12 0.09 0.03 -0.04 1.69 1.66 3gvtA1 LYS 782 HD3 0.17 -0.03 0.01 -0.04 1.68 1.79 3gvtA1 LYS 782 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 3gvtA1 LYS 782 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 3gvtA1 PHE 783 H 0.25 0.42 -0.31 -0.55 8.34 8.14 3gvtA1 PHE 783 HA 0.07 -0.02 0.43 -0.75 4.62 4.34 3gvtA1 PHE 783 HB2 -0.02 0.19 0.08 -0.04 3.15 3.37 3gvtA1 PHE 783 HB3 -0.05 -0.07 -0.06 -0.04 3.06 2.84 3gvtA1 PHE 783 HD2 0.02 0.09 -0.02 -0.04 7.28 7.33 3gvtA1 PHE 783 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.28 3gvtA1 PHE 783 HZ 0.13 -0.01 -0.02 -0.04 7.32 7.38 3gvtA1 PHE 784 H 0.22 0.39 -0.33 -0.55 8.34 8.07 3gvtA1 PHE 784 HA 0.09 0.03 0.56 -0.75 4.62 4.55 3gvtA1 PHE 784 HB2 0.08 0.14 0.04 -0.04 3.15 3.36 3gvtA1 PHE 784 HB3 0.04 0.06 -0.07 -0.04 3.06 3.05 3gvtA1 PHE 784 HD2 0.07 0.04 -0.08 -0.04 7.28 7.28 3gvtA1 PHE 784 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.27 3gvtA1 PHE 784 HZ 0.06 -0.06 -0.18 -0.04 7.32 7.10 3gvtA1 GLU 785 H 0.16 0.28 -0.41 -0.55 8.60 8.08 3gvtA1 GLU 785 HA -0.08 0.17 0.73 -0.75 4.29 4.35 3gvtA1 GLU 785 HB2 0.16 0.08 0.13 -0.04 2.09 2.42 3gvtA1 GLU 785 HB3 -0.45 -0.05 0.01 -0.04 1.99 1.46 3gvtA1 GLU 785 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 3gvtA1 GLU 785 HG3 0.10 0.07 -0.11 -0.04 2.34 2.37 3gvtA1 PHE 786 H 0.11 0.23 0.05 -0.55 8.34 8.18 3gvtA1 PHE 786 HA -0.03 0.17 0.74 -0.75 4.62 4.74 3gvtA1 PHE 786 HB2 -0.17 0.04 -0.03 -0.04 3.15 2.95 3gvtA1 PHE 786 HB3 -0.11 -0.04 0.05 -0.04 3.06 2.92 3gvtA1 PHE 786 HD2 -0.06 0.01 -0.00 -0.04 7.28 7.19 3gvtA1 PHE 786 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 3gvtA1 PHE 786 HZ -0.02 -0.04 0.00 -0.04 7.32 7.22 3gvtA1 GLY 787 H 0.07 0.28 -0.09 -0.55 8.43 8.13 3gvtA1 GLY 787 HA2 0.08 -0.02 0.35 -0.51 4.01 3.91 3gvtA1 GLY 787 HA3 0.12 0.12 0.33 -0.51 4.01 4.07 3gvtA1 SER 788 H -0.06 0.00 0.17 -0.55 8.46 8.03 3gvtA1 SER 788 HA -0.02 0.22 0.51 -0.75 4.49 4.44 3gvtA1 SER 788 HB2 -0.05 -0.04 0.16 -0.04 3.95 3.98 3gvtA1 SER 788 HB3 -0.05 0.13 0.15 -0.04 3.93 4.12 3gvtA1 LEU 789 H -0.02 0.19 0.17 -0.55 8.37 8.17 3gvtA1 LEU 789 HA -0.00 0.18 0.47 -0.75 4.35 4.24 3gvtA1 LEU 789 HB2 -0.01 -0.06 0.18 -0.04 1.64 1.71 3gvtA1 LEU 789 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 3gvtA1 LEU 789 HG -0.00 0.08 0.09 -0.04 1.64 1.77 3gvtA1 LEU 789 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3gvtA1 LEU 789 HD23 0.01 0.02 0.05 -0.04 0.89 0.92 3gvtA1 ASP 790 H -0.05 0.10 -0.09 -0.55 8.40 7.81 3gvtA1 ASP 790 HA -0.04 0.09 0.45 -0.75 4.63 4.38 3gvtA1 ASP 790 HB2 -0.05 0.04 0.10 -0.04 2.71 2.76 3gvtA1 ASP 790 HB3 -0.11 -0.10 0.07 -0.04 2.70 2.52 3gvtA1 GLN 791 H -0.23 0.02 -0.25 -0.55 8.47 7.46 3gvtA1 GLN 791 HA -0.79 0.01 0.32 -0.75 4.36 3.15 3gvtA1 GLN 791 HB2 -0.30 0.07 0.12 -0.04 2.15 2.00 3gvtA1 GLN 791 HB3 -0.75 0.08 -0.03 -0.04 2.02 1.27 3gvtA1 GLN 791 HG2 -2.01 0.05 0.02 -0.04 2.40 0.41 3gvtA1 GLN 791 HG3 -0.69 -0.07 0.02 -0.04 2.39 1.62 3gvtA1 GLN 791 HE21 -0.02 0.06 -0.03 -0.04 6.97 6.94 3gvtA1 GLN 791 HE22 -0.17 -0.00 -0.02 -0.04 7.69 7.45 3gvtA1 LYS 792 H -0.10 0.66 -0.18 -0.55 8.42 8.25 3gvtA1 LYS 792 HA -0.13 0.05 0.43 -0.75 4.32 3.91 3gvtA1 LYS 792 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 3gvtA1 LYS 792 HB3 0.14 -0.05 -0.07 -0.04 1.79 1.77 3gvtA1 LYS 792 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 3gvtA1 LYS 792 HG3 0.02 0.06 -0.13 -0.04 1.46 1.37 3gvtA1 LYS 792 HD2 0.18 -0.06 -0.02 -0.04 1.69 1.75 3gvtA1 LYS 792 HD3 0.31 0.10 0.05 -0.04 1.68 2.10 3gvtA1 LYS 792 HE2 0.05 0.09 -0.12 -0.04 2.99 2.98 3gvtA1 LYS 792 HE3 0.05 -0.20 -0.09 -0.04 2.99 2.70 3gvtA1 LEU 793 H -0.00 0.68 -0.07 -0.55 8.37 8.43 3gvtA1 LEU 793 HA 0.06 0.01 0.54 -0.75 4.35 4.20 3gvtA1 LEU 793 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 3gvtA1 LEU 793 HB3 0.01 0.09 0.18 -0.04 1.64 1.88 3gvtA1 LEU 793 HG 0.03 -0.01 -0.19 -0.04 1.64 1.43 3gvtA1 LEU 793 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 3gvtA1 LEU 793 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3gvtA1 ALA 794 H 0.03 0.62 -0.05 -0.55 8.40 8.45 3gvtA1 ALA 794 HA 0.07 -0.00 0.33 -0.75 4.34 3.98 3gvtA1 ALA 794 HB3 0.22 0.02 0.08 -0.04 1.41 1.69 3gvtA1 LEU 795 H 0.10 0.52 -0.20 -0.55 8.37 8.24 3gvtA1 LEU 795 HA 0.04 -0.03 0.36 -0.75 4.35 3.97 3gvtA1 LEU 795 HB2 -0.18 0.14 0.10 -0.04 1.64 1.66 3gvtA1 LEU 795 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.46 3gvtA1 LEU 795 HG 0.14 0.03 0.04 -0.04 1.64 1.82 3gvtA1 LEU 795 HD13 -0.36 0.01 -0.11 -0.04 0.93 0.42 3gvtA1 LEU 795 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 3gvtA1 ALA 796 H 0.14 0.62 -0.12 -0.55 8.40 8.50 3gvtA1 ALA 796 HA 0.19 -0.02 0.40 -0.75 4.34 4.16 3gvtA1 ALA 796 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 3gvtA1 THR 797 H 0.07 0.50 -0.42 -0.55 8.28 7.89 3gvtA1 THR 797 HA 0.04 -0.01 0.57 -0.75 4.39 4.23 3gvtA1 THR 797 HB 0.04 0.19 0.18 -0.04 4.32 4.69 3gvtA1 THR 797 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.09 3gvtA1 ARG 798 H 0.07 0.39 -0.01 -0.55 8.46 8.36 3gvtA1 ARG 798 HA 0.08 0.05 0.51 -0.75 4.34 4.23 3gvtA1 ARG 798 HB2 0.09 0.12 0.09 -0.04 1.90 2.15 3gvtA1 ARG 798 HB3 0.13 -0.14 0.01 -0.04 1.80 1.77 3gvtA1 ARG 798 HG2 0.03 0.15 0.05 -0.04 1.67 1.86 3gvtA1 ARG 798 HG3 -0.00 -0.09 0.03 -0.04 1.67 1.57 3gvtA1 ARG 798 HD2 0.04 -0.11 0.04 -0.04 3.22 3.15 3gvtA1 ARG 798 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 3gvtA1 ILE 799 H 0.12 0.35 -0.32 -0.55 8.25 7.84 3gvtA1 ILE 799 HA 0.20 0.04 0.47 -0.75 4.18 4.13 3gvtA1 ILE 799 HB 0.12 0.09 0.08 -0.04 1.89 2.14 3gvtA1 ILE 799 HG12 0.12 -0.05 -0.11 -0.04 1.49 1.41 3gvtA1 ILE 799 HG13 0.16 0.06 -0.13 -0.04 1.21 1.26 3gvtA1 ILE 799 HG23 0.08 -0.04 -0.23 -0.04 0.93 0.70 3gvtA1 ILE 799 HD13 0.20 -0.01 -0.17 -0.04 0.88 0.86 3gvtA1 ARG 800 H 0.06 0.48 -0.10 -0.55 8.46 8.35 3gvtA1 ARG 800 HA 0.00 -0.11 0.33 -0.75 4.34 3.81 3gvtA1 ARG 800 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 3gvtA1 ARG 800 HB3 -0.01 0.16 0.12 -0.04 1.80 2.03 3gvtA1 ARG 800 HG2 -0.02 -0.10 0.05 -0.04 1.67 1.55 3gvtA1 ARG 800 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 3gvtA1 ARG 800 HD2 -0.07 0.04 -0.41 -0.04 3.22 2.74 3gvtA1 ARG 800 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.03 3gvtA1 GLY 801 H -0.05 0.07 0.18 -0.55 8.43 8.08 3gvtA1 GLY 801 HA2 -0.13 -0.03 0.40 -0.51 4.01 3.75 3gvtA1 GLY 801 HA3 -0.31 0.18 0.62 -0.51 4.01 3.99 3gvtA1 HIS 802 H 0.01 0.81 -0.25 -0.55 8.41 8.44 3gvtA1 HIS 802 HA 0.03 0.19 1.06 -0.75 4.63 5.15 3gvtA1 HIS 802 HB2 0.21 0.19 0.04 -0.04 3.26 3.66 3gvtA1 HIS 802 HB3 0.24 -0.15 0.14 -0.04 3.20 3.39 3gvtA1 HIS 802 HD2 -0.08 0.16 -0.03 -0.04 6.97 6.98 3gvtA1 HIS 802 HE1 -0.09 -0.05 -0.03 -0.04 7.75 7.53 3gvtA1 VAL 803 H 0.05 0.10 -0.07 -0.55 8.24 7.77 3gvtA1 VAL 803 HA 0.06 0.07 0.24 -0.75 4.13 3.75 3gvtA1 VAL 803 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 3gvtA1 VAL 803 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 3gvtA1 VAL 803 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 3gvtA1 LEU 804 H 0.02 0.13 -0.22 -0.55 8.37 7.75 3gvtA1 LEU 804 HA -0.03 0.03 0.23 -0.75 4.35 3.83 3gvtA1 LEU 804 HB2 -0.13 0.10 -0.00 -0.04 1.64 1.57 3gvtA1 LEU 804 HB3 -0.09 0.06 0.04 -0.04 1.64 1.60 3gvtA1 LEU 804 HG -0.14 -0.02 -0.28 -0.04 1.64 1.16 3gvtA1 LEU 804 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 3gvtA1 LEU 804 HD23 -0.69 0.02 -0.06 -0.04 0.89 0.12 3gvtA1 PRO 805 HA -0.00 0.06 0.39 -0.51 4.44 4.37 3gvtA1 PRO 805 HB2 0.07 0.02 -0.02 -0.04 2.28 2.31 3gvtA1 PRO 805 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 3gvtA1 PRO 805 HG2 0.15 0.12 0.02 -0.04 2.03 2.28 3gvtA1 PRO 805 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 3gvtA1 PRO 805 HD2 0.11 0.01 -0.25 -0.04 3.68 3.51 3gvtA1 PRO 805 HD3 0.03 0.09 0.04 -0.04 3.65 3.77 3gvtA1 LEU 806 H 0.08 0.54 -0.32 -0.55 8.37 8.12 3gvtA1 LEU 806 HA -0.04 -0.02 0.57 -0.75 4.35 4.10 3gvtA1 LEU 806 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 3gvtA1 LEU 806 HB3 -0.04 -0.06 -0.09 -0.04 1.64 1.42 3gvtA1 LEU 806 HG 0.14 0.11 0.00 -0.04 1.64 1.85 3gvtA1 LEU 806 HD13 0.07 -0.00 -0.10 -0.04 0.93 0.85 3gvtA1 LEU 806 HD23 -0.51 -0.02 -0.06 -0.04 0.89 0.25 3gvtA1 ALA 807 H 0.00 0.89 0.04 -0.55 8.40 8.79 3gvtA1 ALA 807 HA -0.02 -0.03 0.24 -0.75 4.34 3.77 3gvtA1 ALA 807 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 3gvtA1 LEU 808 H -0.02 0.45 -0.47 -0.55 8.37 7.78 3gvtA1 LEU 808 HA -0.05 -0.05 0.58 -0.75 4.35 4.07 3gvtA1 LEU 808 HB2 -0.03 0.09 0.02 -0.04 1.64 1.68 3gvtA1 LEU 808 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 3gvtA1 LEU 808 HG -0.04 0.13 -0.05 -0.04 1.64 1.64 3gvtA1 LEU 808 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3gvtA1 LEU 808 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 3gvtA1 GLN 809 H -0.04 0.56 -0.36 -0.55 8.47 8.08 3gvtA1 GLN 809 HA -0.07 0.08 0.80 -0.75 4.36 4.42 3gvtA1 GLN 809 HB2 -0.04 0.34 0.22 -0.04 2.15 2.63 3gvtA1 GLN 809 HB3 -0.06 -0.22 0.16 -0.04 2.02 1.86 3gvtA1 GLN 809 HG2 -0.04 0.01 0.15 -0.04 2.40 2.48 3gvtA1 GLN 809 HG3 -0.02 0.06 0.07 -0.04 2.39 2.46 3gvtA1 GLN 809 HE21 0.15 0.09 0.10 -0.04 6.97 7.26 3gvtA1 GLN 809 HE22 -0.01 0.04 0.11 -0.04 7.69 7.79 3gvtA1 MET 810 H -0.19 0.16 0.19 -0.55 8.47 8.08 3gvtA1 MET 810 HA -0.24 0.11 0.24 -0.75 4.52 3.88 3gvtA1 MET 810 HB2 -0.32 0.01 0.17 -0.04 2.15 1.96 3gvtA1 MET 810 HB3 -0.95 -0.01 0.06 -0.04 2.03 1.09 3gvtA1 MET 810 HG2 -0.62 0.03 -0.05 -0.04 2.63 1.95 3gvtA1 MET 810 HG3 -0.28 0.02 0.05 -0.04 2.56 2.31 3gvtA1 MET 810 HE3 -0.12 -0.00 0.03 -0.04 2.10 1.97 3gvtA1 TYR 811 H -0.21 0.01 -0.12 -0.55 8.29 7.42 3gvtA1 TYR 811 HA -0.12 0.20 0.87 -0.75 4.56 4.75 3gvtA1 TYR 811 HB2 -0.12 0.00 -0.17 -0.04 3.06 2.73 3gvtA1 TYR 811 HB3 -0.17 0.06 -0.10 -0.04 2.98 2.73 3gvtA1 TYR 811 HD2 -0.14 0.14 -0.11 -0.04 7.15 7.00 3gvtA1 TYR 811 HE2 -0.10 0.03 0.00 -0.04 6.85 6.73 3gvtA1 GLY 812 H -0.03 -0.06 -0.05 -0.55 8.43 7.74 3gvtA1 GLY 812 HA2 -0.05 0.13 0.39 -0.51 4.01 3.96 3gvtA1 GLY 812 HA3 -0.07 0.04 0.30 -0.51 4.01 3.77 3gvtA1 CYS 813 H -0.07 0.60 -0.27 -0.55 8.50 8.21 3gvtA1 CYS 813 HA -0.03 -0.05 0.24 -0.75 4.58 3.98 3gvtA1 CYS 813 HB2 -0.02 -0.10 -0.00 -0.04 2.97 2.81 3gvtA1 CYS 813 HB3 -0.05 0.28 0.00 -0.04 2.97 3.17 3gvtA1 ARG 814 H -0.05 0.29 -0.53 -0.55 8.46 7.62 3gvtA1 ARG 814 HA -0.05 0.06 0.48 -0.75 4.34 4.08 3gvtA1 ARG 814 HB2 -0.06 0.16 0.09 -0.04 1.90 2.05 3gvtA1 ARG 814 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.67 3gvtA1 ARG 814 HG2 -0.07 0.13 0.10 -0.04 1.67 1.79 3gvtA1 ARG 814 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.59 3gvtA1 ARG 814 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.09 3gvtA1 ARG 814 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.98 3gvtA1 VAL 815 H -0.02 0.39 -0.19 -0.55 8.24 7.87 3gvtA1 VAL 815 HA 0.04 0.02 0.34 -0.75 4.13 3.78 3gvtA1 VAL 815 HB 0.00 0.16 0.18 -0.04 2.12 2.42 3gvtA1 VAL 815 HG13 0.17 -0.03 -0.18 -0.04 0.97 0.89 3gvtA1 VAL 815 HG23 0.03 0.01 0.04 -0.04 0.95 1.00 3gvtA1 ILE 816 H -0.04 0.60 -0.15 -0.55 8.25 8.12 3gvtA1 ILE 816 HA -0.09 -0.02 0.26 -0.75 4.18 3.57 3gvtA1 ILE 816 HB -0.03 0.10 0.04 -0.04 1.89 1.96 3gvtA1 ILE 816 HG12 -0.02 0.29 -0.13 -0.04 1.49 1.59 3gvtA1 ILE 816 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.98 3gvtA1 ILE 816 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3gvtA1 ILE 816 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 3gvtA1 GLN 817 H -0.05 0.52 -0.29 -0.55 8.47 8.09 3gvtA1 GLN 817 HA -0.06 -0.01 0.35 -0.75 4.36 3.88 3gvtA1 GLN 817 HB2 -0.05 0.13 0.12 -0.04 2.15 2.31 3gvtA1 GLN 817 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.87 3gvtA1 GLN 817 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.23 3gvtA1 GLN 817 HG3 -0.02 0.19 -0.02 -0.04 2.39 2.49 3gvtA1 GLN 817 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 3gvtA1 GLN 817 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 3gvtA1 LYS 818 H -0.09 0.50 -0.29 -0.55 8.42 7.99 3gvtA1 LYS 818 HA -0.07 0.03 0.32 -0.75 4.32 3.85 3gvtA1 LYS 818 HB2 -0.01 0.09 0.10 -0.04 1.87 2.02 3gvtA1 LYS 818 HB3 -0.08 0.02 0.04 -0.04 1.79 1.74 3gvtA1 LYS 818 HG2 0.14 -0.04 -0.02 -0.04 1.46 1.50 3gvtA1 LYS 818 HG3 0.05 0.01 -0.12 -0.04 1.46 1.36 3gvtA1 LYS 818 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3gvtA1 LYS 818 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 3gvtA1 LYS 818 HE2 0.09 0.01 -0.10 -0.04 2.99 2.96 3gvtA1 LYS 818 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 3gvtA1 ALA 819 H -0.43 0.63 -0.09 -0.55 8.40 7.97 3gvtA1 ALA 819 HA -1.33 -0.00 0.37 -0.75 4.34 2.62 3gvtA1 ALA 819 HB3 -0.56 0.01 0.03 -0.04 1.41 0.84 3gvtA1 LEU 820 H -0.18 0.59 -0.29 -0.55 8.37 7.94 3gvtA1 LEU 820 HA -0.09 -0.07 0.29 -0.75 4.35 3.71 3gvtA1 LEU 820 HB2 -0.08 0.21 0.05 -0.04 1.64 1.78 3gvtA1 LEU 820 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.46 3gvtA1 LEU 820 HG -0.07 0.08 -0.05 -0.04 1.64 1.55 3gvtA1 LEU 820 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.64 3gvtA1 LEU 820 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 3gvtA1 GLU 821 H -0.12 0.41 -0.39 -0.55 8.60 7.96 3gvtA1 GLU 821 HA -0.05 0.09 0.69 -0.75 4.29 4.27 3gvtA1 GLU 821 HB2 -0.05 0.13 0.04 -0.04 2.09 2.16 3gvtA1 GLU 821 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.96 3gvtA1 GLU 821 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.18 3gvtA1 GLU 821 HG3 -0.06 0.24 0.04 -0.04 2.34 2.52 3gvtA1 SER 822 H -0.09 0.43 -0.31 -0.55 8.46 7.94 3gvtA1 SER 822 HA 0.00 0.16 0.73 -0.75 4.49 4.63 3gvtA1 SER 822 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 3gvtA1 SER 822 HB3 0.15 0.09 0.15 -0.04 3.93 4.28 3gvtA1 ILE 823 H -0.03 0.22 -0.01 -0.55 8.25 7.88 3gvtA1 ILE 823 HA 0.05 0.16 0.91 -0.75 4.18 4.55 3gvtA1 ILE 823 HB 0.04 -0.20 0.05 -0.04 1.89 1.74 3gvtA1 ILE 823 HG12 -0.05 0.20 -0.01 -0.04 1.49 1.60 3gvtA1 ILE 823 HG13 -0.01 -0.01 -0.30 -0.04 1.21 0.85 3gvtA1 ILE 823 HG23 0.09 0.03 -0.16 -0.04 0.93 0.85 3gvtA1 ILE 823 HD13 -0.03 -0.03 -0.28 -0.04 0.88 0.50 3gvtA1 SER 824 H 0.02 0.06 0.14 -0.55 8.46 8.13 3gvtA1 SER 824 HA 0.01 0.20 0.47 -0.75 4.49 4.41 3gvtA1 SER 824 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 3gvtA1 SER 824 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 3gvtA1 SER 825 H 0.00 0.21 0.20 -0.55 8.46 8.33 3gvtA1 SER 825 HA -0.00 0.19 0.47 -0.75 4.49 4.39 3gvtA1 SER 825 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 3gvtA1 SER 825 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 3gvtA1 ASP 826 H 0.01 0.08 -0.20 -0.55 8.40 7.73 3gvtA1 ASP 826 HA 0.00 0.09 0.45 -0.75 4.63 4.43 3gvtA1 ASP 826 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 3gvtA1 ASP 826 HB3 0.01 0.07 -0.07 -0.04 2.70 2.66 3gvtA1 GLN 827 H 0.01 0.09 -0.18 -0.55 8.47 7.85 3gvtA1 GLN 827 HA 0.01 0.06 0.46 -0.75 4.36 4.13 3gvtA1 GLN 827 HB2 0.02 0.05 0.04 -0.04 2.15 2.23 3gvtA1 GLN 827 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 3gvtA1 GLN 827 HG2 0.03 0.05 0.00 -0.04 2.40 2.44 3gvtA1 GLN 827 HG3 0.02 -0.10 0.01 -0.04 2.39 2.27 3gvtA1 GLN 827 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 3gvtA1 GLN 827 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 3gvtA1 GLN 828 H 0.00 0.53 -0.29 -0.55 8.47 8.17 3gvtA1 GLN 828 HA -0.01 0.07 0.45 -0.75 4.36 4.12 3gvtA1 GLN 828 HB2 -0.00 -0.00 0.17 -0.04 2.15 2.28 3gvtA1 GLN 828 HB3 0.00 -0.05 -0.07 -0.04 2.02 1.87 3gvtA1 GLN 828 HG2 -0.02 -0.02 -0.00 -0.04 2.40 2.31 3gvtA1 GLN 828 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.26 3gvtA1 GLN 828 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.95 3gvtA1 GLN 828 HE22 -0.04 0.54 0.11 -0.04 7.69 8.27 3gvtA1 SER 831 H 0.01 0.61 -0.04 -0.55 8.46 8.49 3gvtA1 SER 831 HA 0.03 0.02 0.35 -0.75 4.49 4.14 3gvtA1 SER 831 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 3gvtA1 SER 831 HB3 0.01 0.09 0.21 -0.04 3.93 4.20 3gvtA1 GLU 832 H 0.00 0.46 -0.24 -0.55 8.60 8.27 3gvtA1 GLU 832 HA -0.02 0.01 0.46 -0.75 4.29 3.99 3gvtA1 GLU 832 HB2 0.00 0.05 0.14 -0.04 2.09 2.25 3gvtA1 GLU 832 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.89 3gvtA1 GLU 832 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.27 3gvtA1 GLU 832 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 3gvtA1 MET 833 H 0.00 0.51 -0.20 -0.55 8.47 8.23 3gvtA1 MET 833 HA 0.01 -0.05 0.43 -0.75 4.52 4.15 3gvtA1 MET 833 HB2 0.00 0.22 0.21 -0.04 2.15 2.54 3gvtA1 MET 833 HB3 0.01 -0.02 -0.08 -0.04 2.03 1.90 3gvtA1 MET 833 HG2 0.02 -0.11 -0.02 -0.04 2.63 2.48 3gvtA1 MET 833 HG3 0.02 0.02 0.02 -0.04 2.56 2.57 3gvtA1 MET 833 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.97 3gvtA1 VAL 834 H 0.03 0.63 -0.06 -0.55 8.24 8.29 3gvtA1 VAL 834 HA 0.10 -0.01 0.33 -0.75 4.13 3.79 3gvtA1 VAL 834 HB 0.10 0.09 0.08 -0.04 2.12 2.35 3gvtA1 VAL 834 HG13 0.37 -0.02 -0.12 -0.04 0.97 1.16 3gvtA1 VAL 834 HG23 0.05 0.04 -0.02 -0.04 0.95 0.99 3gvtA1 LYS 835 H -0.04 0.52 -0.30 -0.55 8.42 8.04 3gvtA1 LYS 835 HA -0.49 -0.05 0.33 -0.75 4.32 3.35 3gvtA1 LYS 835 HB2 -0.08 0.29 0.18 -0.04 1.87 2.21 3gvtA1 LYS 835 HB3 -0.13 -0.05 -0.05 -0.04 1.79 1.51 3gvtA1 LYS 835 HG2 -0.21 -0.09 0.05 -0.04 1.46 1.17 3gvtA1 LYS 835 HG3 -0.12 0.09 0.06 -0.04 1.46 1.45 3gvtA1 LYS 835 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 3gvtA1 LYS 835 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.54 3gvtA1 LYS 835 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 3gvtA1 LYS 835 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 3gvtA1 GLU 836 H -0.03 0.50 -0.32 -0.55 8.60 8.19 3gvtA1 GLU 836 HA -0.03 0.02 0.25 -0.75 4.29 3.78 3gvtA1 GLU 836 HB2 0.01 0.24 0.11 -0.04 2.09 2.41 3gvtA1 GLU 836 HB3 0.00 -0.15 0.05 -0.04 1.99 1.85 3gvtA1 GLU 836 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 3gvtA1 GLU 836 HG3 -0.02 0.20 0.12 -0.04 2.34 2.61 3gvtA1 LEU 837 H 0.05 0.56 -0.56 -0.55 8.37 7.87 3gvtA1 LEU 837 HA 0.13 0.05 0.43 -0.75 4.35 4.20 3gvtA1 LEU 837 HB2 0.30 0.17 -0.02 -0.04 1.64 2.06 3gvtA1 LEU 837 HB3 0.19 -0.14 -0.05 -0.04 1.64 1.59 3gvtA1 LEU 837 HG 0.09 0.09 -0.09 -0.04 1.64 1.69 3gvtA1 LEU 837 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3gvtA1 LEU 837 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.66 3gvtA1 ASP 838 H -0.07 0.81 -0.14 -0.55 8.40 8.45 3gvtA1 ASP 838 HA 0.25 -0.14 0.39 -0.75 4.63 4.37 3gvtA1 ASP 838 HB2 -0.71 0.00 0.17 -0.04 2.71 2.13 3gvtA1 ASP 838 HB3 -0.18 0.11 0.17 -0.04 2.70 2.76 3gvtA1 GLY 839 H 0.10 0.01 0.23 -0.55 8.43 8.23 3gvtA1 GLY 839 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.77 3gvtA1 GLY 839 HA3 -0.21 0.25 0.84 -0.51 4.01 4.38 3gvtA1 HIS 840 H 0.11 0.43 0.17 -0.55 8.41 8.57 3gvtA1 HIS 840 HA 0.01 0.11 0.80 -0.75 4.63 4.79 3gvtA1 HIS 840 HB2 0.04 0.16 -0.02 -0.04 3.26 3.40 3gvtA1 HIS 840 HB3 0.01 -0.11 0.12 -0.04 3.20 3.17 3gvtA1 HIS 840 HD2 0.00 -0.07 -0.02 -0.04 6.97 6.85 3gvtA1 HIS 840 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 3gvtA1 VAL 841 H 0.07 0.06 0.11 -0.55 8.24 7.94 3gvtA1 VAL 841 HA 0.06 0.12 0.33 -0.75 4.13 3.89 3gvtA1 VAL 841 HB 0.00 -0.01 0.13 -0.04 2.12 2.21 3gvtA1 VAL 841 HG13 0.00 0.03 -0.12 -0.04 0.97 0.85 3gvtA1 VAL 841 HG23 0.08 0.01 -0.06 -0.04 0.95 0.93 3gvtA1 LEU 842 H -0.08 0.12 -0.09 -0.55 8.37 7.78 3gvtA1 LEU 842 HA -0.23 0.08 0.26 -0.75 4.35 3.70 3gvtA1 LEU 842 HB2 -0.10 -0.03 0.03 -0.04 1.64 1.50 3gvtA1 LEU 842 HB3 -0.16 0.03 -0.05 -0.04 1.64 1.42 3gvtA1 LEU 842 HG -0.16 -0.03 0.03 -0.04 1.64 1.45 3gvtA1 LEU 842 HD13 -0.13 0.03 -0.01 -0.04 0.93 0.78 3gvtA1 LEU 842 HD23 -0.46 0.03 -0.10 -0.04 0.89 0.31 3gvtA1 LYS 843 H -0.02 0.07 -0.25 -0.55 8.42 7.65 3gvtA1 LYS 843 HA -0.03 0.05 0.45 -0.75 4.32 4.03 3gvtA1 LYS 843 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 3gvtA1 LYS 843 HB3 0.07 0.13 0.07 -0.04 1.79 2.02 3gvtA1 LYS 843 HG2 0.01 -0.00 -0.25 -0.04 1.46 1.17 3gvtA1 LYS 843 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 3gvtA1 LYS 843 HD2 0.06 0.00 -0.00 -0.04 1.69 1.71 3gvtA1 LYS 843 HD3 0.06 0.03 -0.03 -0.04 1.68 1.69 3gvtA1 LYS 843 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3gvtA1 LYS 843 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3gvtA1 CYS 844 H 0.01 0.56 -0.17 -0.55 8.50 8.36 3gvtA1 CYS 844 HA -0.03 -0.04 0.43 -0.75 4.58 4.18 3gvtA1 CYS 844 HB2 0.01 0.10 0.08 -0.04 2.97 3.12 3gvtA1 CYS 844 HB3 -0.02 -0.03 -0.09 -0.04 2.97 2.79 3gvtA1 VAL 845 H -0.07 0.71 -0.01 -0.55 8.24 8.31 3gvtA1 VAL 845 HA -0.07 0.01 0.34 -0.75 4.13 3.66 3gvtA1 VAL 845 HB -0.20 0.05 0.09 -0.04 2.12 2.02 3gvtA1 VAL 845 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.62 3gvtA1 VAL 845 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.84 3gvtA1 LYS 846 H -0.13 0.46 -0.36 -0.55 8.42 7.84 3gvtA1 LYS 846 HA -0.27 -0.01 0.54 -0.75 4.32 3.83 3gvtA1 LYS 846 HB2 -0.13 0.16 0.09 -0.04 1.87 1.95 3gvtA1 LYS 846 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 3gvtA1 LYS 846 HG2 -1.31 -0.10 -0.00 -0.04 1.46 0.01 3gvtA1 LYS 846 HG3 -0.41 0.00 -0.07 -0.04 1.46 0.94 3gvtA1 LYS 846 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 3gvtA1 LYS 846 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.42 3gvtA1 LYS 846 HE2 -0.19 -0.03 -0.07 -0.04 2.99 2.66 3gvtA1 LYS 846 HE3 -0.14 0.09 -0.12 -0.04 2.99 2.77 3gvtA1 ASP 847 H -0.05 0.28 -0.33 -0.55 8.40 7.75 3gvtA1 ASP 847 HA 0.03 0.07 0.68 -0.75 4.63 4.66 3gvtA1 ASP 847 HB2 -0.03 0.21 0.13 -0.04 2.71 2.98 3gvtA1 ASP 847 HB3 -0.06 -0.06 0.21 -0.04 2.70 2.74 3gvtA1 GLN 848 H -0.02 0.16 0.20 -0.55 8.47 8.26 3gvtA1 GLN 848 HA -0.85 0.12 0.37 -0.75 4.36 3.24 3gvtA1 GLN 848 HB2 -0.19 0.04 0.08 -0.04 2.15 2.05 3gvtA1 GLN 848 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 3gvtA1 GLN 848 HG2 -0.03 -0.05 0.14 -0.04 2.40 2.42 3gvtA1 GLN 848 HG3 -0.09 0.04 -0.11 -0.04 2.39 2.18 3gvtA1 GLN 848 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 3gvtA1 GLN 848 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 3gvtA1 ASN 849 H -0.12 -0.02 -0.21 -0.55 8.53 7.64 3gvtA1 ASN 849 HA -0.03 0.21 0.88 -0.75 4.76 5.07 3gvtA1 ASN 849 HB2 -0.07 0.02 -0.05 -0.04 2.88 2.73 3gvtA1 ASN 849 HB3 -0.07 0.14 -0.23 -0.04 2.79 2.58 3gvtA1 ASN 849 HD21 -0.10 -0.13 0.01 -0.04 7.03 6.77 3gvtA1 ASN 849 HD22 -0.08 0.83 0.01 -0.04 7.74 8.46 3gvtA1 GLY 850 H -0.10 -0.06 -0.04 -0.55 8.43 7.68 3gvtA1 GLY 850 HA2 -0.05 0.11 0.13 -0.51 4.01 3.69 3gvtA1 GLY 850 HA3 -0.06 -0.01 0.29 -0.51 4.01 3.71 3gvtA1 ASN 851 H -0.24 0.51 -0.34 -0.55 8.53 7.91 3gvtA1 ASN 851 HA -0.11 -0.06 0.20 -0.75 4.76 4.03 3gvtA1 ASN 851 HB2 -0.14 -0.08 0.06 -0.04 2.88 2.68 3gvtA1 ASN 851 HB3 -0.18 0.25 0.01 -0.04 2.79 2.83 3gvtA1 ASN 851 HD21 -1.01 -0.04 -0.04 -0.04 7.03 5.90 3gvtA1 ASN 851 HD22 -0.59 0.55 -0.02 -0.04 7.74 7.64 3gvtA1 HIS 852 H -0.38 0.39 -0.29 -0.55 8.41 7.59 3gvtA1 HIS 852 HA -0.06 0.03 0.49 -0.75 4.63 4.33 3gvtA1 HIS 852 HB2 -0.09 0.13 0.05 -0.04 3.26 3.32 3gvtA1 HIS 852 HB3 -0.07 -0.03 0.01 -0.04 3.20 3.07 3gvtA1 HIS 852 HD2 -0.14 0.07 0.13 -0.04 6.97 6.98 3gvtA1 HIS 852 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.57 3gvtA1 VAL 853 H -0.01 0.30 -0.22 -0.55 8.24 7.77 3gvtA1 VAL 853 HA -0.01 0.03 0.38 -0.75 4.13 3.78 3gvtA1 VAL 853 HB -0.02 0.17 0.15 -0.04 2.12 2.38 3gvtA1 VAL 853 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.71 3gvtA1 VAL 853 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3gvtA1 VAL 854 H -0.03 0.56 -0.16 -0.55 8.24 8.05 3gvtA1 VAL 854 HA -0.01 -0.03 0.20 -0.75 4.13 3.53 3gvtA1 VAL 854 HB -0.03 0.12 0.05 -0.04 2.12 2.22 3gvtA1 VAL 854 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 3gvtA1 VAL 854 HG23 -0.02 0.06 -0.16 -0.04 0.95 0.79 3gvtA1 GLN 855 H -0.03 0.66 -0.17 -0.55 8.47 8.38 3gvtA1 GLN 855 HA -0.04 -0.04 0.37 -0.75 4.36 3.89 3gvtA1 GLN 855 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 3gvtA1 GLN 855 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 3gvtA1 GLN 855 HG2 -0.02 -0.08 -0.06 -0.04 2.40 2.21 3gvtA1 GLN 855 HG3 -0.04 0.23 0.03 -0.04 2.39 2.57 3gvtA1 GLN 855 HE21 0.01 -0.02 -0.10 -0.04 6.97 6.81 3gvtA1 GLN 855 HE22 -0.10 0.03 -0.24 -0.04 7.69 7.34 3gvtA1 LYS 856 H -0.02 0.64 -0.15 -0.55 8.42 8.33 3gvtA1 LYS 856 HA -0.06 0.03 0.38 -0.75 4.32 3.91 3gvtA1 LYS 856 HB2 -0.02 0.12 0.13 -0.04 1.87 2.05 3gvtA1 LYS 856 HB3 -0.04 0.02 0.03 -0.04 1.79 1.76 3gvtA1 LYS 856 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 3gvtA1 LYS 856 HG3 -0.06 -0.01 -0.04 -0.04 1.46 1.31 3gvtA1 LYS 856 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.58 3gvtA1 LYS 856 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 3gvtA1 LYS 856 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 3gvtA1 LYS 856 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.86 3gvtA1 CYS 857 H -0.04 0.52 -0.25 -0.55 8.50 8.19 3gvtA1 CYS 857 HA -0.04 -0.02 0.41 -0.75 4.58 4.18 3gvtA1 CYS 857 HB2 -0.04 0.28 0.18 -0.04 2.97 3.36 3gvtA1 CYS 857 HB3 -0.01 -0.11 -0.05 -0.04 2.97 2.75 3gvtA1 ILE 858 H -0.08 0.54 -0.08 -0.55 8.25 8.08 3gvtA1 ILE 858 HA -0.09 -0.03 0.23 -0.75 4.18 3.53 3gvtA1 ILE 858 HB -0.09 0.13 0.08 -0.04 1.89 1.97 3gvtA1 ILE 858 HG12 -0.10 -0.07 -0.05 -0.04 1.49 1.23 3gvtA1 ILE 858 HG13 -0.08 -0.01 -0.02 -0.04 1.21 1.06 3gvtA1 ILE 858 HG23 -0.04 -0.04 -0.33 -0.04 0.93 0.48 3gvtA1 ILE 858 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.62 3gvtA1 GLU 859 H -0.18 0.28 -0.69 -0.55 8.60 7.47 3gvtA1 GLU 859 HA -0.96 0.06 0.46 -0.75 4.29 3.10 3gvtA1 GLU 859 HB2 -0.24 0.09 0.04 -0.04 2.09 1.94 3gvtA1 GLU 859 HB3 -0.16 0.12 0.02 -0.04 1.99 1.92 3gvtA1 GLU 859 HG2 -0.17 -0.01 0.01 -0.04 2.34 2.13 3gvtA1 GLU 859 HG3 -0.31 -0.04 -0.00 -0.04 2.34 1.95 3gvtA1 CYS 860 H -0.12 0.30 -0.12 -0.55 8.50 8.01 3gvtA1 CYS 860 HA -0.07 0.19 0.93 -0.75 4.58 4.88 3gvtA1 CYS 860 HB2 -0.05 -0.04 -0.05 -0.04 2.97 2.79 3gvtA1 CYS 860 HB3 -0.05 -0.02 0.00 -0.04 2.97 2.87 3gvtA1 VAL 861 H -0.06 0.60 0.12 -0.55 8.24 8.35 3gvtA1 VAL 861 HA -0.01 0.02 0.66 -0.75 4.13 4.05 3gvtA1 VAL 861 HB -0.01 0.04 -0.06 -0.04 2.12 2.06 3gvtA1 VAL 861 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 3gvtA1 VAL 861 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 3gvtA1 GLN 862 H 0.00 0.07 0.15 -0.55 8.47 8.14 3gvtA1 GLN 862 HA 0.00 0.18 0.46 -0.75 4.36 4.25 3gvtA1 GLN 862 HB2 0.01 -0.02 0.19 -0.04 2.15 2.29 3gvtA1 GLN 862 HB3 0.01 -0.17 0.02 -0.04 2.02 1.84 3gvtA1 GLN 862 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 3gvtA1 GLN 862 HG3 0.00 0.11 0.11 -0.04 2.39 2.57 3gvtA1 GLN 862 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 3gvtA1 GLN 862 HE22 0.01 0.04 0.04 -0.04 7.69 7.73 3gvtA1 PRO 863 HA -0.01 0.16 0.22 -0.51 4.44 4.30 3gvtA1 PRO 863 HB2 0.00 -0.10 0.08 -0.04 2.28 2.22 3gvtA1 PRO 863 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 3gvtA1 PRO 863 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 3gvtA1 PRO 863 HG3 0.01 0.29 0.07 -0.04 2.03 2.37 3gvtA1 PRO 863 HD2 0.01 -0.02 0.20 -0.04 3.68 3.83 3gvtA1 PRO 863 HD3 0.01 0.22 0.24 -0.04 3.65 4.07 3gvtA1 GLN 864 H 0.01 0.14 -0.20 -0.55 8.47 7.88 3gvtA1 GLN 864 HA 0.02 0.04 0.49 -0.75 4.36 4.15 3gvtA1 GLN 864 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 3gvtA1 GLN 864 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 3gvtA1 GLN 864 HG2 0.02 0.02 -0.02 -0.04 2.40 2.37 3gvtA1 GLN 864 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 3gvtA1 GLN 864 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3gvtA1 GLN 864 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 3gvtA1 SER 865 H 0.03 0.32 -0.24 -0.55 8.46 8.02 3gvtA1 SER 865 HA 0.08 0.00 0.34 -0.75 4.49 4.16 3gvtA1 SER 865 HB2 0.05 0.30 -0.03 -0.04 3.95 4.22 3gvtA1 SER 865 HB3 0.09 -0.03 0.08 -0.04 3.93 4.02 3gvtA1 LEU 866 H 0.03 0.53 -0.67 -0.55 8.37 7.71 3gvtA1 LEU 866 HA -0.01 0.16 0.88 -0.75 4.35 4.63 3gvtA1 LEU 866 HB2 -0.05 0.12 0.01 -0.04 1.64 1.67 3gvtA1 LEU 866 HB3 -0.14 -0.11 0.08 -0.04 1.64 1.43 3gvtA1 LEU 866 HG -0.00 0.06 -0.37 -0.04 1.64 1.29 3gvtA1 LEU 866 HD13 -0.06 0.05 -0.20 -0.04 0.93 0.68 3gvtA1 LEU 866 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 3gvtA1 GLN 867 H 0.07 0.51 -0.07 -0.55 8.47 8.43 3gvtA1 GLN 867 HA -0.02 0.04 0.35 -0.75 4.36 3.97 3gvtA1 GLN 867 HB2 0.04 0.18 0.22 -0.04 2.15 2.55 3gvtA1 GLN 867 HB3 0.09 -0.03 0.10 -0.04 2.02 2.14 3gvtA1 GLN 867 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 3gvtA1 GLN 867 HG3 0.04 -0.05 -0.10 -0.04 2.39 2.24 3gvtA1 GLN 867 HE21 -0.01 0.07 0.02 -0.04 6.97 7.01 3gvtA1 GLN 867 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 3gvtA1 PHE 868 H 0.33 0.19 -0.25 -0.55 8.34 8.05 3gvtA1 PHE 868 HA 0.02 0.03 0.32 -0.75 4.62 4.24 3gvtA1 PHE 868 HB2 0.02 -0.01 0.05 -0.04 3.15 3.17 3gvtA1 PHE 868 HB3 0.01 0.03 0.05 -0.04 3.06 3.12 3gvtA1 PHE 868 HD2 0.02 -0.05 -0.13 -0.04 7.28 7.07 3gvtA1 PHE 868 HE2 0.02 0.06 -0.19 -0.04 7.38 7.22 3gvtA1 PHE 868 HZ 0.02 0.15 -0.15 -0.04 7.32 7.30 3gvtA1 ILE 869 H -0.98 0.25 -0.35 -0.55 8.25 6.62 3gvtA1 ILE 869 HA -0.30 -0.03 0.51 -0.75 4.18 3.60 3gvtA1 ILE 869 HB -0.38 0.21 0.10 -0.04 1.89 1.78 3gvtA1 ILE 869 HG12 -0.46 -0.08 -0.04 -0.04 1.49 0.88 3gvtA1 ILE 869 HG13 -1.50 -0.04 -0.03 -0.04 1.21 -0.40 3gvtA1 ILE 869 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3gvtA1 ILE 869 HD13 -0.16 0.02 -0.04 -0.04 0.88 0.65 3gvtA1 ILE 870 H -0.17 0.41 -0.06 -0.55 8.25 7.88 3gvtA1 ILE 870 HA -0.28 0.01 0.32 -0.75 4.18 3.48 3gvtA1 ILE 870 HB -0.06 0.08 0.16 -0.04 1.89 2.03 3gvtA1 ILE 870 HG12 -0.15 0.13 -0.01 -0.04 1.49 1.42 3gvtA1 ILE 870 HG13 -0.10 -0.05 -0.04 -0.04 1.21 0.98 3gvtA1 ILE 870 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.75 3gvtA1 ILE 870 HD13 -0.24 -0.00 -0.09 -0.04 0.88 0.50 3gvtA1 ASP 871 H 0.00 0.70 -0.08 -0.55 8.40 8.47 3gvtA1 ASP 871 HA 0.05 -0.01 0.34 -0.75 4.63 4.25 3gvtA1 ASP 871 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 3gvtA1 ASP 871 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 3gvtA1 ALA 872 H 0.09 0.48 -0.26 -0.55 8.40 8.16 3gvtA1 ALA 872 HA 0.04 0.00 0.34 -0.75 4.34 3.96 3gvtA1 ALA 872 HB3 0.03 0.00 0.12 -0.04 1.41 1.53 3gvtA1 PHE 873 H 0.35 0.48 -0.61 -0.55 8.34 8.00 3gvtA1 PHE 873 HA -0.03 0.06 0.57 -0.75 4.62 4.46 3gvtA1 PHE 873 HB2 -0.04 0.31 0.06 -0.04 3.15 3.44 3gvtA1 PHE 873 HB3 -0.02 -0.19 -0.00 -0.04 3.06 2.80 3gvtA1 PHE 873 HD2 -0.06 0.14 -0.07 -0.04 7.28 7.26 3gvtA1 PHE 873 HE2 -0.09 -0.03 -0.15 -0.04 7.38 7.07 3gvtA1 PHE 873 HZ -0.09 -0.01 -0.14 -0.04 7.32 7.04 3gvtA1 LYS 874 H 0.09 0.56 -0.16 -0.55 8.42 8.36 3gvtA1 LYS 874 HA 0.07 -0.05 0.36 -0.75 4.32 3.95 3gvtA1 LYS 874 HB2 0.05 0.23 0.19 -0.04 1.87 2.29 3gvtA1 LYS 874 HB3 0.03 -0.02 0.02 -0.04 1.79 1.79 3gvtA1 LYS 874 HG2 0.04 -0.07 0.08 -0.04 1.46 1.47 3gvtA1 LYS 874 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 3gvtA1 LYS 874 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3gvtA1 LYS 874 HD3 0.03 0.00 -0.04 -0.04 1.68 1.62 3gvtA1 LYS 874 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3gvtA1 LYS 874 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 3gvtA1 GLY 875 H 0.06 0.09 0.22 -0.55 8.43 8.25 3gvtA1 GLY 875 HA2 0.06 -0.02 0.39 -0.51 4.01 3.93 3gvtA1 GLY 875 HA3 0.04 0.12 0.43 -0.51 4.01 4.09 3gvtA1 GLN 876 H 0.05 0.84 -0.37 -0.55 8.47 8.45 3gvtA1 GLN 876 HA 0.00 0.18 0.97 -0.75 4.36 4.76 3gvtA1 GLN 876 HB2 -0.15 0.08 0.01 -0.04 2.15 2.05 3gvtA1 GLN 876 HB3 -0.15 -0.13 0.09 -0.04 2.02 1.80 3gvtA1 GLN 876 HG2 -0.05 0.27 -0.23 -0.04 2.40 2.35 3gvtA1 GLN 876 HG3 -0.14 -0.01 -0.03 -0.04 2.39 2.16 3gvtA1 GLN 876 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.79 3gvtA1 GLN 876 HE22 -0.01 0.11 -0.19 -0.04 7.69 7.56 3gvtA1 VAL 877 H 0.11 0.13 -0.08 -0.55 8.24 7.85 3gvtA1 VAL 877 HA 0.16 0.09 0.20 -0.75 4.13 3.82 3gvtA1 VAL 877 HB 0.14 -0.03 0.03 -0.04 2.12 2.21 3gvtA1 VAL 877 HG13 0.09 0.04 -0.15 -0.04 0.97 0.91 3gvtA1 VAL 877 HG23 0.14 0.04 0.03 -0.04 0.95 1.11 3gvtA1 PHE 878 H 0.20 0.12 -0.22 -0.55 8.34 7.89 3gvtA1 PHE 878 HA -0.03 0.10 0.32 -0.75 4.62 4.25 3gvtA1 PHE 878 HB2 -0.36 0.07 0.01 -0.04 3.15 2.82 3gvtA1 PHE 878 HB3 -0.23 -0.01 0.03 -0.04 3.06 2.80 3gvtA1 PHE 878 HD2 -0.15 0.01 -0.07 -0.04 7.28 7.02 3gvtA1 PHE 878 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.16 3gvtA1 PHE 878 HZ -0.06 0.01 -0.07 -0.04 7.32 7.16 3gvtA1 VAL 879 H 0.01 0.12 -0.21 -0.55 8.24 7.62 3gvtA1 VAL 879 HA -0.30 0.05 0.36 -0.75 4.13 3.49 3gvtA1 VAL 879 HB -0.05 0.06 0.11 -0.04 2.12 2.19 3gvtA1 VAL 879 HG13 -0.08 0.01 -0.17 -0.04 0.97 0.69 3gvtA1 VAL 879 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 3gvtA1 LEU 880 H -0.07 0.66 -0.17 -0.55 8.37 8.24 3gvtA1 LEU 880 HA -0.11 0.01 0.40 -0.75 4.35 3.89 3gvtA1 LEU 880 HB2 -0.00 0.12 -0.01 -0.04 1.64 1.70 3gvtA1 LEU 880 HB3 -0.05 -0.07 -0.04 -0.04 1.64 1.43 3gvtA1 LEU 880 HG -0.19 0.05 0.01 -0.04 1.64 1.47 3gvtA1 LEU 880 HD13 -0.59 -0.01 -0.11 -0.04 0.93 0.18 3gvtA1 LEU 880 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.48 3gvtA1 SER 881 H -0.07 0.45 -0.36 -0.55 8.46 7.93 3gvtA1 SER 881 HA 0.01 0.03 0.39 -0.75 4.49 4.16 3gvtA1 SER 881 HB2 -0.04 0.11 0.12 -0.04 3.95 4.10 3gvtA1 SER 881 HB3 0.02 -0.09 0.02 -0.04 3.93 3.83 3gvtA1 THR 882 H -0.21 0.41 -0.35 -0.55 8.28 7.58 3gvtA1 THR 882 HA -0.02 -0.08 0.69 -0.75 4.39 4.22 3gvtA1 THR 882 HB -0.17 -0.09 0.18 -0.04 4.32 4.20 3gvtA1 THR 882 HG23 -0.53 0.02 -0.03 -0.04 1.22 0.64 3gvtA1 HIS 883 H -0.03 0.28 -0.65 -0.55 8.41 7.46 3gvtA1 HIS 883 HA -0.28 0.22 0.84 -0.75 4.63 4.66 3gvtA1 HIS 883 HB2 -0.17 0.19 0.05 -0.04 3.26 3.29 3gvtA1 HIS 883 HB3 -0.16 0.01 0.20 -0.04 3.20 3.20 3gvtA1 HIS 883 HD2 -0.14 0.03 0.00 -0.04 6.97 6.82 3gvtA1 HIS 883 HE1 -0.16 0.19 0.08 -0.04 7.75 7.81 3gvtA1 PRO 884 HA -1.47 0.08 0.32 -0.51 4.44 2.86 3gvtA1 PRO 884 HB2 -1.23 0.05 -0.01 -0.04 2.28 1.05 3gvtA1 PRO 884 HB3 -0.67 0.05 0.08 -0.04 2.02 1.45 3gvtA1 PRO 884 HG2 -0.98 0.04 0.11 -0.04 2.03 1.16 3gvtA1 PRO 884 HG3 -0.58 0.06 0.11 -0.04 2.03 1.58 3gvtA1 PRO 884 HD2 -1.13 0.09 0.29 -0.04 3.68 2.88 3gvtA1 PRO 884 HD3 -0.70 0.21 0.21 -0.04 3.65 3.33 3gvtA1 TYR 885 H 0.11 -0.00 -0.25 -0.55 8.29 7.60 3gvtA1 TYR 885 HA -0.07 0.17 0.77 -0.75 4.56 4.68 3gvtA1 TYR 885 HB2 0.01 0.06 0.04 -0.04 3.06 3.12 3gvtA1 TYR 885 HB3 -0.11 0.06 -0.02 -0.04 2.98 2.87 3gvtA1 TYR 885 HD2 -0.01 0.19 -0.25 -0.04 7.15 7.04 3gvtA1 TYR 885 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.73 3gvtA1 GLY 886 H 0.16 -0.03 -0.05 -0.55 8.43 7.96 3gvtA1 GLY 886 HA2 -0.07 0.01 0.33 -0.51 4.01 3.77 3gvtA1 GLY 886 HA3 -0.11 0.11 0.38 -0.51 4.01 3.88 3gvtA1 CYS 887 H -0.01 0.52 -0.15 -0.55 8.50 8.31 3gvtA1 CYS 887 HA 0.02 -0.07 0.21 -0.75 4.58 3.99 3gvtA1 CYS 887 HB2 0.08 -0.06 -0.03 -0.04 2.97 2.91 3gvtA1 CYS 887 HB3 0.04 0.16 0.01 -0.04 2.97 3.14 3gvtA1 ARG 888 H 0.01 0.39 -0.45 -0.55 8.46 7.86 3gvtA1 ARG 888 HA -0.01 0.05 0.49 -0.75 4.34 4.12 3gvtA1 ARG 888 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 3gvtA1 ARG 888 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 3gvtA1 ARG 888 HG2 0.01 -0.12 -0.05 -0.04 1.67 1.48 3gvtA1 ARG 888 HG3 0.05 0.10 0.13 -0.04 1.67 1.91 3gvtA1 ARG 888 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3gvtA1 ARG 888 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3gvtA1 VAL 889 H 0.01 0.44 -0.06 -0.55 8.24 8.07 3gvtA1 VAL 889 HA -0.01 0.03 0.47 -0.75 4.13 3.86 3gvtA1 VAL 889 HB 0.09 0.13 0.14 -0.04 2.12 2.43 3gvtA1 VAL 889 HG13 0.08 -0.03 -0.15 -0.04 0.97 0.83 3gvtA1 VAL 889 HG23 -0.01 0.01 0.02 -0.04 0.95 0.94 3gvtA1 ILE 890 H 0.02 0.50 -0.16 -0.55 8.25 8.06 3gvtA1 ILE 890 HA -0.10 -0.03 0.25 -0.75 4.18 3.55 3gvtA1 ILE 890 HB -0.01 0.15 0.01 -0.04 1.89 2.01 3gvtA1 ILE 890 HG12 0.10 0.16 -0.21 -0.04 1.49 1.50 3gvtA1 ILE 890 HG13 0.07 -0.02 -0.19 -0.04 1.21 1.03 3gvtA1 ILE 890 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3gvtA1 ILE 890 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 3gvtA1 GLN 891 H -0.08 0.47 -0.37 -0.55 8.47 7.95 3gvtA1 GLN 891 HA -0.43 -0.01 0.39 -0.75 4.36 3.56 3gvtA1 GLN 891 HB2 -0.12 0.16 0.16 -0.04 2.15 2.32 3gvtA1 GLN 891 HB3 -0.34 -0.02 -0.03 -0.04 2.02 1.59 3gvtA1 GLN 891 HG2 -0.35 -0.04 -0.03 -0.04 2.40 1.95 3gvtA1 GLN 891 HG3 -0.10 0.04 -0.01 -0.04 2.39 2.28 3gvtA1 GLN 891 HE21 0.08 -0.04 -0.15 -0.04 6.97 6.82 3gvtA1 GLN 891 HE22 0.14 0.01 -0.46 -0.04 7.69 7.33 3gvtA1 ARG 892 H -0.06 0.47 -0.13 -0.55 8.46 8.19 3gvtA1 ARG 892 HA 0.07 0.04 0.35 -0.75 4.34 4.05 3gvtA1 ARG 892 HB2 -0.02 0.02 0.13 -0.04 1.90 1.99 3gvtA1 ARG 892 HB3 0.04 0.00 -0.01 -0.04 1.80 1.79 3gvtA1 ARG 892 HG2 -0.01 0.29 0.10 -0.04 1.67 2.01 3gvtA1 ARG 892 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 3gvtA1 ARG 892 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 3gvtA1 ARG 892 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 3gvtA1 ILE 893 H -0.08 0.58 -0.15 -0.55 8.25 8.05 3gvtA1 ILE 893 HA -0.06 -0.04 0.37 -0.75 4.18 3.70 3gvtA1 ILE 893 HB -0.18 0.15 0.10 -0.04 1.89 1.92 3gvtA1 ILE 893 HG12 -0.24 -0.07 -0.05 -0.04 1.49 1.08 3gvtA1 ILE 893 HG13 -0.16 0.03 -0.02 -0.04 1.21 1.02 3gvtA1 ILE 893 HG23 -0.19 -0.03 -0.18 -0.04 0.93 0.49 3gvtA1 ILE 893 HD13 -0.55 -0.02 -0.19 -0.04 0.88 0.08 3gvtA1 LEU 894 H -0.10 0.56 -0.19 -0.55 8.37 8.09 3gvtA1 LEU 894 HA -0.02 -0.07 0.31 -0.75 4.35 3.81 3gvtA1 LEU 894 HB2 -0.09 0.17 0.06 -0.04 1.64 1.74 3gvtA1 LEU 894 HB3 0.11 -0.05 -0.08 -0.04 1.64 1.59 3gvtA1 LEU 894 HG -0.07 0.19 0.00 -0.04 1.64 1.72 3gvtA1 LEU 894 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.76 3gvtA1 LEU 894 HD23 -0.02 -0.05 -0.06 -0.04 0.89 0.72 3gvtA1 GLU 895 H -0.03 0.39 -0.37 -0.55 8.60 8.04 3gvtA1 GLU 895 HA -0.12 0.04 0.57 -0.75 4.29 4.03 3gvtA1 GLU 895 HB2 -0.14 0.12 0.15 -0.04 2.09 2.18 3gvtA1 GLU 895 HB3 -0.53 -0.07 -0.01 -0.04 1.99 1.34 3gvtA1 GLU 895 HG2 -0.16 -0.05 -0.03 -0.04 2.34 2.06 3gvtA1 GLU 895 HG3 0.21 0.04 -0.04 -0.04 2.34 2.51 3gvtA1 HIS 896 H 0.04 0.34 0.02 -0.55 8.41 8.25 3gvtA1 HIS 896 HA -0.03 0.15 0.67 -0.75 4.63 4.67 3gvtA1 HIS 896 HB2 -0.05 -0.01 0.04 -0.04 3.26 3.20 3gvtA1 HIS 896 HB3 -0.03 0.00 0.06 -0.04 3.20 3.19 3gvtA1 HIS 896 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.87 3gvtA1 HIS 896 HE1 -0.03 -0.07 -0.05 -0.04 7.75 7.56 3gvtA1 CYS 897 H 0.01 0.46 0.12 -0.55 8.50 8.54 3gvtA1 CYS 897 HA 0.00 -0.01 0.55 -0.75 4.58 4.37 3gvtA1 CYS 897 HB2 -0.04 0.16 0.02 -0.04 2.97 3.06 3gvtA1 CYS 897 HB3 -0.04 -0.19 0.05 -0.04 2.97 2.75 3gvtA1 THR 898 H -0.01 -0.01 0.14 -0.55 8.28 7.86 3gvtA1 THR 898 HA -0.00 0.21 0.47 -0.75 4.39 4.31 3gvtA1 THR 898 HB -0.00 -0.05 0.14 -0.04 4.32 4.37 3gvtA1 THR 898 HG23 0.00 0.04 0.09 -0.04 1.22 1.31 3gvtA1 ALA 899 H -0.00 0.20 0.16 -0.55 8.40 8.21 3gvtA1 ALA 899 HA -0.00 0.16 0.44 -0.75 4.34 4.18 3gvtA1 ALA 899 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 3gvtA1 GLU 900 H -0.00 0.07 -0.15 -0.55 8.60 7.97 3gvtA1 GLU 900 HA 0.00 0.08 0.36 -0.75 4.29 3.97 3gvtA1 GLU 900 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 3gvtA1 GLU 900 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.92 3gvtA1 GLU 900 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3gvtA1 GLU 900 HG3 0.00 0.03 -0.15 -0.04 2.34 2.18 3gvtA1 GLN 901 H -0.01 0.04 -0.24 -0.55 8.47 7.71 3gvtA1 GLN 901 HA -0.02 0.02 0.31 -0.75 4.36 3.92 3gvtA1 GLN 901 HB2 -0.03 0.12 0.06 -0.04 2.15 2.27 3gvtA1 GLN 901 HB3 -0.05 0.03 -0.08 -0.04 2.02 1.89 3gvtA1 GLN 901 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 3gvtA1 GLN 901 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.27 3gvtA1 GLN 901 HE21 -0.02 0.37 -0.02 -0.04 6.97 7.26 3gvtA1 GLN 901 HE22 -0.02 -0.10 -0.05 -0.04 7.69 7.48 3gvtA1 THR 902 H -0.02 0.43 -0.40 -0.55 8.28 7.74 3gvtA1 THR 902 HA -0.06 0.05 0.33 -0.75 4.39 3.96 3gvtA1 THR 902 HB -0.04 -0.12 0.03 -0.04 4.32 4.15 3gvtA1 THR 902 HG23 -0.05 0.04 -0.21 -0.04 1.22 0.95 3gvtA1 LEU 903 H -0.01 0.41 -0.30 -0.55 8.37 7.92 3gvtA1 LEU 903 HA 0.01 -0.03 0.37 -0.75 4.35 3.94 3gvtA1 LEU 903 HB2 0.00 0.19 0.15 -0.04 1.64 1.94 3gvtA1 LEU 903 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.50 3gvtA1 LEU 903 HG 0.00 0.17 0.09 -0.04 1.64 1.86 3gvtA1 LEU 903 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3gvtA1 LEU 903 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.83 3gvtA1 PRO 904 HA 0.01 0.03 0.44 -0.51 4.44 4.41 3gvtA1 PRO 904 HB2 0.02 0.00 -0.05 -0.04 2.28 2.20 3gvtA1 PRO 904 HB3 0.01 0.01 0.06 -0.04 2.02 2.07 3gvtA1 PRO 904 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.04 3gvtA1 PRO 904 HG3 0.00 0.03 0.02 -0.04 2.03 2.03 3gvtA1 PRO 904 HD2 -0.01 0.31 -0.23 -0.04 3.68 3.70 3gvtA1 PRO 904 HD3 0.00 0.10 0.07 -0.04 3.65 3.78 3gvtA1 ILE 905 H -0.03 0.28 -0.31 -0.55 8.25 7.64 3gvtA1 ILE 905 HA 0.00 -0.01 0.51 -0.75 4.18 3.93 3gvtA1 ILE 905 HB -0.06 0.18 0.14 -0.04 1.89 2.12 3gvtA1 ILE 905 HG12 -0.08 0.02 0.03 -0.04 1.49 1.42 3gvtA1 ILE 905 HG13 -0.14 0.03 -0.02 -0.04 1.21 1.04 3gvtA1 ILE 905 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.68 3gvtA1 ILE 905 HD13 -0.17 -0.01 -0.04 -0.04 0.88 0.61 3gvtA1 LEU 906 H -0.04 0.69 0.01 -0.55 8.37 8.48 3gvtA1 LEU 906 HA -0.16 0.01 0.37 -0.75 4.35 3.81 3gvtA1 LEU 906 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 3gvtA1 LEU 906 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.45 3gvtA1 LEU 906 HG -0.04 0.05 0.00 -0.04 1.64 1.61 3gvtA1 LEU 906 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3gvtA1 LEU 906 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 3gvtA1 GLU 907 H 0.00 0.57 -0.15 -0.55 8.60 8.48 3gvtA1 GLU 907 HA 0.10 -0.00 0.36 -0.75 4.29 3.99 3gvtA1 GLU 907 HB2 0.02 0.14 0.16 -0.04 2.09 2.37 3gvtA1 GLU 907 HB3 0.02 0.04 0.01 -0.04 1.99 2.03 3gvtA1 GLU 907 HG2 0.03 -0.03 0.02 -0.04 2.34 2.33 3gvtA1 GLU 907 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 3gvtA1 GLU 908 H 0.01 0.45 -0.36 -0.55 8.60 8.15 3gvtA1 GLU 908 HA 0.04 0.01 0.38 -0.75 4.29 3.96 3gvtA1 GLU 908 HB2 0.05 0.27 0.23 -0.04 2.09 2.61 3gvtA1 GLU 908 HB3 0.10 -0.03 0.04 -0.04 1.99 2.05 3gvtA1 GLU 908 HG2 0.16 -0.09 0.03 -0.04 2.34 2.40 3gvtA1 GLU 908 HG3 0.08 0.04 0.06 -0.04 2.34 2.48 3gvtA1 LEU 909 H -0.03 0.55 -0.10 -0.55 8.37 8.25 3gvtA1 LEU 909 HA 0.10 -0.03 0.34 -0.75 4.35 4.00 3gvtA1 LEU 909 HB2 -0.21 0.16 0.11 -0.04 1.64 1.66 3gvtA1 LEU 909 HB3 -0.07 -0.04 -0.11 -0.04 1.64 1.38 3gvtA1 LEU 909 HG -0.01 0.12 -0.08 -0.04 1.64 1.63 3gvtA1 LEU 909 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.70 3gvtA1 LEU 909 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.76 3gvtA1 HIS 910 H -0.10 0.57 -0.19 -0.55 8.41 8.14 3gvtA1 HIS 910 HA 0.00 0.01 0.37 -0.75 4.63 4.27 3gvtA1 HIS 910 HB2 -0.01 0.12 0.12 -0.04 3.26 3.45 3gvtA1 HIS 910 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.13 3gvtA1 HIS 910 HD2 0.00 -0.04 -0.15 -0.04 6.97 6.73 3gvtA1 HIS 910 HE1 0.01 0.16 0.04 -0.04 7.75 7.92 3gvtA1 GLN 911 H -0.02 0.38 -0.26 -0.55 8.47 8.03 3gvtA1 GLN 911 HA -0.13 0.04 0.37 -0.75 4.36 3.89 3gvtA1 GLN 911 HB2 -0.34 0.13 0.09 -0.04 2.15 2.00 3gvtA1 GLN 911 HB3 -0.38 -0.06 0.13 -0.04 2.02 1.66 3gvtA1 GLN 911 HG2 -0.08 -0.05 0.04 -0.04 2.40 2.27 3gvtA1 GLN 911 HG3 -0.04 0.20 0.11 -0.04 2.39 2.62 3gvtA1 GLN 911 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3gvtA1 GLN 911 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.60 3gvtA1 HIS 912 H 0.00 0.44 -0.63 -0.55 8.41 7.67 3gvtA1 HIS 912 HA -0.11 0.16 0.90 -0.75 4.63 4.82 3gvtA1 HIS 912 HB2 0.04 0.09 -0.00 -0.04 3.26 3.34 3gvtA1 HIS 912 HB3 -0.25 -0.14 0.14 -0.04 3.20 2.91 3gvtA1 HIS 912 HD2 -0.41 -0.02 0.04 -0.04 6.97 6.53 3gvtA1 HIS 912 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 3gvtA1 THR 913 H 0.05 0.45 -0.06 -0.55 8.28 8.17 3gvtA1 THR 913 HA 0.08 0.02 0.34 -0.75 4.39 4.07 3gvtA1 THR 913 HB 0.04 0.00 0.12 -0.04 4.32 4.44 3gvtA1 THR 913 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.18 3gvtA1 GLU 914 H 0.01 0.15 -0.22 -0.55 8.60 7.99 3gvtA1 GLU 914 HA 0.00 0.09 0.27 -0.75 4.29 3.89 3gvtA1 GLU 914 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 3gvtA1 GLU 914 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.95 3gvtA1 GLU 914 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.12 3gvtA1 GLU 914 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 3gvtA1 GLN 915 H 0.03 0.14 -0.14 -0.55 8.47 7.95 3gvtA1 GLN 915 HA 0.05 0.06 0.44 -0.75 4.36 4.15 3gvtA1 GLN 915 HB2 0.05 0.07 0.09 -0.04 2.15 2.32 3gvtA1 GLN 915 HB3 0.26 -0.03 -0.02 -0.04 2.02 2.18 3gvtA1 GLN 915 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 3gvtA1 GLN 915 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 3gvtA1 GLN 915 HE21 -0.13 0.03 0.03 -0.04 6.97 6.86 3gvtA1 GLN 915 HE22 -0.17 -0.01 0.01 -0.04 7.69 7.47 3gvtA1 LEU 916 H 0.15 0.68 -0.12 -0.55 8.37 8.53 3gvtA1 LEU 916 HA 0.14 -0.07 0.32 -0.75 4.35 3.99 3gvtA1 LEU 916 HB2 0.12 0.12 0.03 -0.04 1.64 1.86 3gvtA1 LEU 916 HB3 0.09 -0.00 -0.14 -0.04 1.64 1.55 3gvtA1 LEU 916 HG 0.38 0.05 -0.03 -0.04 1.64 2.00 3gvtA1 LEU 916 HD13 0.18 0.00 -0.17 -0.04 0.93 0.90 3gvtA1 LEU 916 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 3gvtA1 VAL 917 H 0.04 0.71 -0.10 -0.55 8.24 8.34 3gvtA1 VAL 917 HA -0.00 0.00 0.23 -0.75 4.13 3.61 3gvtA1 VAL 917 HB -0.00 -0.07 0.07 -0.04 2.12 2.08 3gvtA1 VAL 917 HG13 0.02 0.06 -0.01 -0.04 0.97 0.99 3gvtA1 VAL 917 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.87 3gvtA1 GLN 918 H -0.01 0.30 -0.60 -0.55 8.47 7.61 3gvtA1 GLN 918 HA -0.00 -0.03 0.65 -0.75 4.36 4.23 3gvtA1 GLN 918 HB2 -0.06 0.17 0.11 -0.04 2.15 2.32 3gvtA1 GLN 918 HB3 -0.06 -0.07 0.06 -0.04 2.02 1.91 3gvtA1 GLN 918 HG2 -1.30 -0.12 0.04 -0.04 2.40 0.98 3gvtA1 GLN 918 HG3 -0.32 0.00 -0.10 -0.04 2.39 1.93 3gvtA1 GLN 918 HE21 -0.07 -0.07 -0.05 -0.04 6.97 6.74 3gvtA1 GLN 918 HE22 -0.09 0.32 0.02 -0.04 7.69 7.90 3gvtA1 ASP 919 H -0.01 0.39 -0.15 -0.55 8.40 8.08 3gvtA1 ASP 919 HA -0.10 0.08 0.59 -0.75 4.63 4.44 3gvtA1 ASP 919 HB2 -0.01 0.13 0.10 -0.04 2.71 2.88 3gvtA1 ASP 919 HB3 -0.05 0.05 0.19 -0.04 2.70 2.85 3gvtA1 GLN 920 H -0.47 0.16 0.19 -0.55 8.47 7.81 3gvtA1 GLN 920 HA -2.04 0.13 0.25 -0.75 4.36 1.94 3gvtA1 GLN 920 HB2 -1.10 0.04 0.11 -0.04 2.15 1.16 3gvtA1 GLN 920 HB3 -0.80 -0.00 0.16 -0.04 2.02 1.33 3gvtA1 GLN 920 HG2 -0.90 -0.11 -0.03 -0.04 2.40 1.33 3gvtA1 GLN 920 HG3 -1.67 0.05 -0.24 -0.04 2.39 0.49 3gvtA1 GLN 920 HE21 -0.10 -0.00 0.02 -0.04 6.97 6.85 3gvtA1 GLN 920 HE22 -0.28 0.02 0.01 -0.04 7.69 7.40 3gvtA1 TYR 921 H -0.24 -0.09 -0.21 -0.55 8.29 7.20 3gvtA1 TYR 921 HA 0.16 0.23 0.84 -0.75 4.56 5.04 3gvtA1 TYR 921 HB2 -0.09 -0.05 -0.09 -0.04 3.06 2.79 3gvtA1 TYR 921 HB3 -0.00 0.09 -0.14 -0.04 2.98 2.88 3gvtA1 TYR 921 HD2 -0.07 0.09 -0.09 -0.04 7.15 7.05 3gvtA1 TYR 921 HE2 -0.10 0.02 -0.01 -0.04 6.85 6.72 3gvtA1 GLY 922 H -0.03 -0.10 -0.03 -0.55 8.43 7.72 3gvtA1 GLY 922 HA2 0.03 0.11 0.27 -0.51 4.01 3.91 3gvtA1 GLY 922 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 3gvtA1 ASN 923 H -0.16 0.44 -0.37 -0.55 8.53 7.89 3gvtA1 ASN 923 HA -0.04 -0.05 0.18 -0.75 4.76 4.09 3gvtA1 ASN 923 HB2 -0.09 -0.06 0.02 -0.04 2.88 2.71 3gvtA1 ASN 923 HB3 -0.10 0.20 -0.08 -0.04 2.79 2.77 3gvtA1 ASN 923 HD21 -0.84 0.07 -0.12 -0.04 7.03 6.09 3gvtA1 ASN 923 HD22 -0.47 0.24 -0.17 -0.04 7.74 7.30 3gvtA1 TYR 924 H -0.06 0.44 -0.44 -0.55 8.29 7.67 3gvtA1 TYR 924 HA 0.04 0.03 0.39 -0.75 4.56 4.27 3gvtA1 TYR 924 HB2 0.05 0.25 0.09 -0.04 3.06 3.41 3gvtA1 TYR 924 HB3 0.06 -0.03 -0.04 -0.04 2.98 2.93 3gvtA1 TYR 924 HD2 0.04 -0.00 0.05 -0.04 7.15 7.20 3gvtA1 TYR 924 HE2 -0.01 0.04 0.03 -0.04 6.85 6.87 3gvtA1 VAL 925 H 0.12 0.31 -0.18 -0.55 8.24 7.94 3gvtA1 VAL 925 HA 0.09 0.06 0.45 -0.75 4.13 3.98 3gvtA1 VAL 925 HB 0.06 0.11 0.10 -0.04 2.12 2.36 3gvtA1 VAL 925 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.77 3gvtA1 VAL 925 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 3gvtA1 ILE 926 H 0.05 0.44 -0.19 -0.55 8.25 8.01 3gvtA1 ILE 926 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 3gvtA1 ILE 926 HB 0.03 0.11 0.05 -0.04 1.89 2.04 3gvtA1 ILE 926 HG12 0.05 0.15 -0.12 -0.04 1.49 1.53 3gvtA1 ILE 926 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.11 3gvtA1 ILE 926 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 3gvtA1 ILE 926 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 3gvtA1 GLN 927 H 0.04 0.66 -0.11 -0.55 8.47 8.52 3gvtA1 GLN 927 HA -0.00 -0.02 0.33 -0.75 4.36 3.92 3gvtA1 GLN 927 HB2 0.11 0.13 0.10 -0.04 2.15 2.46 3gvtA1 GLN 927 HB3 0.04 -0.02 -0.10 -0.04 2.02 1.90 3gvtA1 GLN 927 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.23 3gvtA1 GLN 927 HG3 -0.01 0.15 -0.07 -0.04 2.39 2.42 3gvtA1 GLN 927 HE21 -0.03 -0.02 -0.11 -0.04 6.97 6.78 3gvtA1 GLN 927 HE22 -0.21 0.01 -0.29 -0.04 7.69 7.15 3gvtA1 HIS 928 H 0.17 0.40 -0.54 -0.55 8.41 7.89 3gvtA1 HIS 928 HA -0.06 0.01 0.28 -0.75 4.63 4.11 3gvtA1 HIS 928 HB2 0.07 0.15 0.13 -0.04 3.26 3.58 3gvtA1 HIS 928 HB3 0.05 0.06 0.12 -0.04 3.20 3.39 3gvtA1 HIS 928 HD2 0.13 -0.04 -0.26 -0.04 6.97 6.75 3gvtA1 HIS 928 HE1 0.08 -0.01 -0.08 -0.04 7.75 7.70 3gvtA1 VAL 929 H 0.12 0.46 -0.06 -0.55 8.24 8.21 3gvtA1 VAL 929 HA 0.08 -0.03 0.45 -0.75 4.13 3.87 3gvtA1 VAL 929 HB 0.05 0.14 0.04 -0.04 2.12 2.30 3gvtA1 VAL 929 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 3gvtA1 VAL 929 HG23 0.04 0.05 0.00 -0.04 0.95 0.99 3gvtA1 LEU 930 H -0.02 0.48 -0.32 -0.55 8.37 7.97 3gvtA1 LEU 930 HA -0.01 -0.06 0.36 -0.75 4.35 3.89 3gvtA1 LEU 930 HB2 -0.06 0.14 0.06 -0.04 1.64 1.73 3gvtA1 LEU 930 HB3 -0.01 0.02 -0.15 -0.04 1.64 1.45 3gvtA1 LEU 930 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 3gvtA1 LEU 930 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.67 3gvtA1 LEU 930 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.76 3gvtA1 GLU 931 H -0.31 0.42 -0.16 -0.55 8.60 8.00 3gvtA1 GLU 931 HA -0.61 0.10 0.57 -0.75 4.29 3.60 3gvtA1 GLU 931 HB2 -0.95 0.03 0.08 -0.04 2.09 1.21 3gvtA1 GLU 931 HB3 -0.85 -0.06 0.01 -0.04 1.99 1.06 3gvtA1 GLU 931 HG2 -1.07 -0.01 -0.06 -0.04 2.34 1.17 3gvtA1 GLU 931 HG3 -0.42 0.12 -0.04 -0.04 2.34 1.96 3gvtA1 HIS 932 H -0.23 0.38 -0.03 -0.55 8.41 8.00 3gvtA1 HIS 932 HA -0.08 0.23 1.10 -0.75 4.63 5.13 3gvtA1 HIS 932 HB2 -0.12 -0.00 -0.07 -0.04 3.26 3.03 3gvtA1 HIS 932 HB3 -0.07 -0.02 0.04 -0.04 3.20 3.10 3gvtA1 HIS 932 HD2 -0.11 0.06 -0.09 -0.04 6.97 6.79 3gvtA1 HIS 932 HE1 -0.37 -0.05 -0.06 -0.04 7.75 7.22 3gvtA1 GLY 933 H 0.01 0.44 0.10 -0.55 8.43 8.44 3gvtA1 GLY 933 HA2 0.05 0.05 0.42 -0.51 4.01 4.03 3gvtA1 GLY 933 HA3 0.05 -0.06 0.37 -0.51 4.01 3.86 3gvtA1 ARG 934 H 0.04 0.02 0.16 -0.55 8.46 8.13 3gvtA1 ARG 934 HA 0.03 0.32 0.76 -0.75 4.34 4.70 3gvtA1 ARG 934 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 3gvtA1 ARG 934 HB3 0.02 0.11 0.11 -0.04 1.80 2.00 3gvtA1 ARG 934 HG2 0.04 0.02 0.16 -0.04 1.67 1.84 3gvtA1 ARG 934 HG3 0.04 -0.18 0.01 -0.04 1.67 1.50 3gvtA1 ARG 934 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 3gvtA1 ARG 934 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 3gvtA1 PRO 935 HA 0.02 0.14 0.34 -0.51 4.44 4.43 3gvtA1 PRO 935 HB2 0.01 -0.03 0.12 -0.04 2.28 2.33 3gvtA1 PRO 935 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 3gvtA1 PRO 935 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 3gvtA1 PRO 935 HG3 0.02 0.15 0.13 -0.04 2.03 2.28 3gvtA1 PRO 935 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 3gvtA1 PRO 935 HD3 0.02 0.32 0.27 -0.04 3.65 4.22 3gvtA1 GLU 936 H 0.02 0.15 -0.17 -0.55 8.60 8.04 3gvtA1 GLU 936 HA -0.00 0.04 0.30 -0.75 4.29 3.88 3gvtA1 GLU 936 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 3gvtA1 GLU 936 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 3gvtA1 GLU 936 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 3gvtA1 GLU 936 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3gvtA1 ASP 937 H 0.05 0.35 -0.27 -0.55 8.40 7.99 3gvtA1 ASP 937 HA 0.10 0.04 0.46 -0.75 4.63 4.47 3gvtA1 ASP 937 HB2 0.10 0.17 0.07 -0.04 2.71 3.00 3gvtA1 ASP 937 HB3 0.20 0.00 -0.03 -0.04 2.70 2.84 3gvtA1 LYS 938 H 0.05 0.39 -0.14 -0.55 8.42 8.17 3gvtA1 LYS 938 HA 0.05 0.06 0.46 -0.75 4.32 4.13 3gvtA1 LYS 938 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 3gvtA1 LYS 938 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 3gvtA1 LYS 938 HG2 0.03 0.05 -0.13 -0.04 1.46 1.38 3gvtA1 LYS 938 HG3 0.04 -0.00 -0.29 -0.04 1.46 1.16 3gvtA1 LYS 938 HD2 0.03 -0.21 -0.09 -0.04 1.69 1.38 3gvtA1 LYS 938 HD3 0.04 0.13 -0.00 -0.04 1.68 1.81 3gvtA1 LYS 938 HE2 -0.00 0.10 -0.15 -0.04 2.99 2.90 3gvtA1 LYS 938 HE3 0.02 0.21 -0.25 -0.04 2.99 2.93 3gvtA1 SER 939 H 0.01 0.72 -0.06 -0.55 8.46 8.58 3gvtA1 SER 939 HA -0.00 -0.04 0.35 -0.75 4.49 4.05 3gvtA1 SER 939 HB2 -0.02 0.18 0.09 -0.04 3.95 4.15 3gvtA1 SER 939 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.83 3gvtA1 LYS 940 H -0.07 0.36 -0.32 -0.55 8.42 7.84 3gvtA1 LYS 940 HA -0.11 0.03 0.41 -0.75 4.32 3.90 3gvtA1 LYS 940 HB2 -0.50 0.12 0.13 -0.04 1.87 1.58 3gvtA1 LYS 940 HB3 -0.44 -0.03 0.02 -0.04 1.79 1.30 3gvtA1 LYS 940 HG2 -0.17 -0.05 0.02 -0.04 1.46 1.21 3gvtA1 LYS 940 HG3 -0.28 0.12 0.05 -0.04 1.46 1.31 3gvtA1 LYS 940 HD2 -0.68 -0.01 -0.01 -0.04 1.69 0.94 3gvtA1 LYS 940 HD3 -0.24 -0.01 -0.00 -0.04 1.68 1.39 3gvtA1 LYS 940 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 3gvtA1 LYS 940 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.81 3gvtA1 ILE 941 H 0.03 0.43 -0.20 -0.55 8.25 7.95 3gvtA1 ILE 941 HA 0.05 0.02 0.47 -0.75 4.18 3.96 3gvtA1 ILE 941 HB 0.06 0.18 0.17 -0.04 1.89 2.25 3gvtA1 ILE 941 HG12 0.13 -0.07 -0.02 -0.04 1.49 1.48 3gvtA1 ILE 941 HG13 0.22 0.06 0.04 -0.04 1.21 1.48 3gvtA1 ILE 941 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 3gvtA1 ILE 941 HD13 0.09 -0.00 -0.09 -0.04 0.88 0.83 3gvtA1 VAL 942 H 0.01 0.73 0.01 -0.55 8.24 8.45 3gvtA1 VAL 942 HA 0.01 0.00 0.37 -0.75 4.13 3.76 3gvtA1 VAL 942 HB 0.00 0.08 0.12 -0.04 2.12 2.29 3gvtA1 VAL 942 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 3gvtA1 VAL 942 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3gvtA1 SER 943 H -0.01 0.55 -0.35 -0.55 8.46 8.10 3gvtA1 SER 943 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 3gvtA1 SER 943 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.91 3gvtA1 SER 943 HB3 -0.02 0.01 0.10 -0.04 3.93 3.97 3gvtA1 GLU 944 H -0.00 0.36 -0.42 -0.55 8.60 8.00 3gvtA1 GLU 944 HA -0.01 0.07 0.66 -0.75 4.29 4.26 3gvtA1 GLU 944 HB2 0.01 0.19 0.15 -0.04 2.09 2.40 3gvtA1 GLU 944 HB3 0.01 -0.12 0.01 -0.04 1.99 1.84 3gvtA1 GLU 944 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 3gvtA1 GLU 944 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3gvtA1 ILE 945 H 0.00 0.32 -0.18 -0.55 8.25 7.85 3gvtA1 ILE 945 HA 0.00 0.04 0.53 -0.75 4.18 4.00 3gvtA1 ILE 945 HB 0.01 0.10 0.09 -0.04 1.89 2.05 3gvtA1 ILE 945 HG12 0.01 0.28 -0.07 -0.04 1.49 1.67 3gvtA1 ILE 945 HG13 0.01 -0.03 -0.15 -0.04 1.21 1.00 3gvtA1 ILE 945 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 3gvtA1 ILE 945 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.64 3gvtA1 ARG 946 H 0.00 0.50 -0.04 -0.55 8.46 8.37 3gvtA1 ARG 946 HA 0.00 -0.09 0.33 -0.75 4.34 3.83 3gvtA1 ARG 946 HB2 -0.00 0.13 0.07 -0.04 1.90 2.06 3gvtA1 ARG 946 HB3 -0.00 -0.04 -0.02 -0.04 1.80 1.70 3gvtA1 ARG 946 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.54 3gvtA1 ARG 946 HG3 0.00 0.16 -0.02 -0.04 1.67 1.78 3gvtA1 ARG 946 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 3gvtA1 ARG 946 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.16 3gvtA1 GLY 947 H 0.00 0.08 0.14 -0.55 8.43 8.11 3gvtA1 GLY 947 HA2 0.00 -0.01 0.40 -0.51 4.01 3.90 3gvtA1 GLY 947 HA3 -0.00 0.21 0.65 -0.51 4.01 4.36 3gvtA1 LYS 948 H 0.00 0.65 -0.41 -0.55 8.42 8.11 3gvtA1 LYS 948 HA 0.00 0.13 0.81 -0.75 4.32 4.50 3gvtA1 LYS 948 HB2 -0.00 0.09 0.04 -0.04 1.87 1.96 3gvtA1 LYS 948 HB3 -0.01 -0.12 0.11 -0.04 1.79 1.73 3gvtA1 LYS 948 HG2 -0.00 -0.10 -0.35 -0.04 1.46 0.97 3gvtA1 LYS 948 HG3 -0.00 0.34 -0.13 -0.04 1.46 1.62 3gvtA1 LYS 948 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3gvtA1 LYS 948 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.51 3gvtA1 LYS 948 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 3gvtA1 LYS 948 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3gvtA1 VAL 949 H 0.01 0.08 -0.15 -0.55 8.24 7.63 3gvtA1 VAL 949 HA 0.01 0.10 0.20 -0.75 4.13 3.69 3gvtA1 VAL 949 HB 0.01 -0.03 0.02 -0.04 2.12 2.09 3gvtA1 VAL 949 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 3gvtA1 VAL 949 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 3gvtA1 LEU 950 H 0.01 0.13 -0.14 -0.55 8.37 7.82 3gvtA1 LEU 950 HA 0.01 0.09 0.30 -0.75 4.35 4.00 3gvtA1 LEU 950 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 3gvtA1 LEU 950 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 3gvtA1 LEU 950 HG 0.02 -0.00 -0.28 -0.04 1.64 1.34 3gvtA1 LEU 950 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 3gvtA1 LEU 950 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3gvtA1 ALA 951 H 0.01 0.11 -0.24 -0.55 8.40 7.73 3gvtA1 ALA 951 HA 0.03 0.06 0.38 -0.75 4.34 4.05 3gvtA1 ALA 951 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3gvtA1 LEU 952 H 0.01 0.57 -0.13 -0.55 8.37 8.28 3gvtA1 LEU 952 HA 0.02 -0.03 0.29 -0.75 4.35 3.88 3gvtA1 LEU 952 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 3gvtA1 LEU 952 HB3 0.00 -0.06 -0.10 -0.04 1.64 1.44 3gvtA1 LEU 952 HG -0.01 0.06 0.06 -0.04 1.64 1.71 3gvtA1 LEU 952 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3gvtA1 LEU 952 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3gvtA1 SER 953 H 0.02 0.56 -0.27 -0.55 8.46 8.23 3gvtA1 SER 953 HA 0.03 -0.00 0.38 -0.75 4.49 4.14 3gvtA1 SER 953 HB2 0.02 0.17 0.06 -0.04 3.95 4.16 3gvtA1 SER 953 HB3 0.02 -0.11 0.06 -0.04 3.93 3.86 3gvtA1 GLN 954 H 0.05 0.44 -0.48 -0.55 8.47 7.93 3gvtA1 GLN 954 HA 0.11 -0.06 0.68 -0.75 4.36 4.34 3gvtA1 GLN 954 HB2 0.05 0.19 0.09 -0.04 2.15 2.44 3gvtA1 GLN 954 HB3 0.06 -0.08 0.12 -0.04 2.02 2.09 3gvtA1 GLN 954 HG2 0.00 -0.10 -0.01 -0.04 2.40 2.26 3gvtA1 GLN 954 HG3 0.02 0.02 -0.11 -0.04 2.39 2.28 3gvtA1 GLN 954 HE21 0.02 -0.11 -0.13 -0.04 6.97 6.71 3gvtA1 GLN 954 HE22 0.02 0.42 0.01 -0.04 7.69 8.11 3gvtA1 HIS 955 H 0.10 0.39 -0.26 -0.55 8.41 8.10 3gvtA1 HIS 955 HA -0.08 0.09 0.66 -0.75 4.63 4.55 3gvtA1 HIS 955 HB2 -0.03 0.11 0.11 -0.04 3.26 3.41 3gvtA1 HIS 955 HB3 -0.06 -0.05 0.16 -0.04 3.20 3.20 3gvtA1 HIS 955 HD2 -0.01 0.05 0.06 -0.04 6.97 7.02 3gvtA1 HIS 955 HE1 0.18 0.48 0.20 -0.04 7.75 8.57 3gvtA1 LYS 956 H -0.89 0.16 0.20 -0.55 8.42 7.33 3gvtA1 LYS 956 HA -2.04 0.09 0.27 -0.75 4.32 1.89 3gvtA1 LYS 956 HB2 -0.75 0.00 0.19 -0.04 1.87 1.27 3gvtA1 LYS 956 HB3 -1.37 0.00 0.10 -0.04 1.79 0.47 3gvtA1 LYS 956 HG2 -0.97 0.04 0.07 -0.04 1.46 0.55 3gvtA1 LYS 956 HG3 -0.44 -0.00 0.06 -0.04 1.46 1.04 3gvtA1 LYS 956 HD2 -1.92 0.01 -0.05 -0.04 1.69 -0.32 3gvtA1 LYS 956 HD3 -0.44 0.01 0.00 -0.04 1.68 1.22 3gvtA1 LYS 956 HE2 -0.37 -0.02 0.05 -0.04 2.99 2.62 3gvtA1 LYS 956 HE3 -0.23 -0.01 0.02 -0.04 2.99 2.74 3gvtA1 PHE 957 H -0.31 -0.04 -0.19 -0.55 8.34 7.25 3gvtA1 PHE 957 HA -0.20 0.20 0.75 -0.75 4.62 4.61 3gvtA1 PHE 957 HB2 0.05 0.07 -0.08 -0.04 3.15 3.15 3gvtA1 PHE 957 HB3 -0.15 0.08 -0.14 -0.04 3.06 2.81 3gvtA1 PHE 957 HD2 -0.15 0.10 -0.03 -0.04 7.28 7.15 3gvtA1 PHE 957 HE2 -0.13 0.01 0.01 -0.04 7.38 7.24 3gvtA1 PHE 957 HZ -0.14 -0.00 0.01 -0.04 7.32 7.16 3gvtA1 ALA 958 H 0.55 -0.07 -0.03 -0.55 8.40 8.31 3gvtA1 ALA 958 HA 0.04 0.20 0.41 -0.75 4.34 4.24 3gvtA1 ALA 958 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 3gvtA1 SER 959 H -0.01 0.36 -0.31 -0.55 8.46 7.95 3gvtA1 SER 959 HA 0.02 -0.04 0.36 -0.75 4.49 4.08 3gvtA1 SER 959 HB2 0.06 -0.05 -0.08 -0.04 3.95 3.83 3gvtA1 SER 959 HB3 0.01 0.18 -0.06 -0.04 3.93 4.02 3gvtA1 ASN 960 H -0.03 0.37 -0.40 -0.55 8.53 7.93 3gvtA1 ASN 960 HA 0.00 0.03 0.40 -0.75 4.76 4.45 3gvtA1 ASN 960 HB2 -0.07 0.14 0.06 -0.04 2.88 2.98 3gvtA1 ASN 960 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 3gvtA1 ASN 960 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.03 3gvtA1 ASN 960 HD22 -0.13 0.01 0.05 -0.04 7.74 7.62 3gvtA1 VAL 961 H -0.00 0.32 -0.20 -0.55 8.24 7.81 3gvtA1 VAL 961 HA 0.01 0.05 0.39 -0.75 4.13 3.82 3gvtA1 VAL 961 HB 0.01 0.13 0.10 -0.04 2.12 2.32 3gvtA1 VAL 961 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 3gvtA1 VAL 961 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3gvtA1 VAL 962 H 0.02 0.54 -0.12 -0.55 8.24 8.13 3gvtA1 VAL 962 HA 0.02 -0.01 0.39 -0.75 4.13 3.78 3gvtA1 VAL 962 HB 0.02 0.10 0.04 -0.04 2.12 2.24 3gvtA1 VAL 962 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3gvtA1 VAL 962 HG23 0.01 0.02 -0.13 -0.04 0.95 0.82 3gvtA1 GLU 963 H 0.03 0.66 -0.15 -0.55 8.60 8.59 3gvtA1 GLU 963 HA 0.04 -0.02 0.35 -0.75 4.29 3.91 3gvtA1 GLU 963 HB2 0.04 0.11 0.07 -0.04 2.09 2.28 3gvtA1 GLU 963 HB3 0.04 0.13 0.04 -0.04 1.99 2.16 3gvtA1 GLU 963 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.22 3gvtA1 GLU 963 HG3 0.06 -0.02 -0.11 -0.04 2.34 2.22 3gvtA1 LYS 964 H 0.04 0.46 -0.32 -0.55 8.42 8.04 3gvtA1 LYS 964 HA 0.13 0.04 0.34 -0.75 4.32 4.08 3gvtA1 LYS 964 HB2 0.02 0.08 0.13 -0.04 1.87 2.07 3gvtA1 LYS 964 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.65 3gvtA1 LYS 964 HG2 0.03 0.08 0.02 -0.04 1.46 1.55 3gvtA1 LYS 964 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.32 3gvtA1 LYS 964 HD2 -0.20 0.05 -0.06 -0.04 1.69 1.44 3gvtA1 LYS 964 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.70 3gvtA1 LYS 964 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.82 3gvtA1 LYS 964 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.85 3gvtA1 CYS 965 H 0.04 0.53 -0.20 -0.55 8.50 8.32 3gvtA1 CYS 965 HA 0.04 -0.00 0.50 -0.75 4.58 4.36 3gvtA1 CYS 965 HB2 0.02 0.19 0.11 -0.04 2.97 3.25 3gvtA1 CYS 965 HB3 0.02 -0.11 -0.04 -0.04 2.97 2.80 3gvtA1 VAL 966 H 0.03 0.48 -0.23 -0.55 8.24 7.97 3gvtA1 VAL 966 HA 0.01 -0.05 0.28 -0.75 4.13 3.61 3gvtA1 VAL 966 HB 0.02 0.20 0.09 -0.04 2.12 2.39 3gvtA1 VAL 966 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.63 3gvtA1 VAL 966 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 3gvtA1 THR 967 H 0.04 0.23 -0.45 -0.55 8.28 7.55 3gvtA1 THR 967 HA -0.09 0.10 0.38 -0.75 4.39 4.03 3gvtA1 THR 967 HB 0.14 0.04 0.01 -0.04 4.32 4.47 3gvtA1 THR 967 HG23 -0.29 -0.02 -0.04 -0.04 1.22 0.83 3gvtA1 HIS 968 H 0.08 0.25 -0.08 -0.55 8.41 8.12 3gvtA1 HIS 968 HA -0.02 0.20 0.98 -0.75 4.63 5.04 3gvtA1 HIS 968 HB2 -0.03 0.05 -0.04 -0.04 3.26 3.20 3gvtA1 HIS 968 HB3 -0.04 0.18 0.09 -0.04 3.20 3.39 3gvtA1 HIS 968 HD2 -0.05 0.03 0.05 -0.04 6.97 6.95 3gvtA1 HIS 968 HE1 -0.03 -0.06 -0.08 -0.04 7.75 7.53 3gvtA1 ALA 969 H 0.04 0.31 0.01 -0.55 8.40 8.22 3gvtA1 ALA 969 HA 0.04 0.02 0.66 -0.75 4.34 4.31 3gvtA1 ALA 969 HB3 0.02 -0.04 0.09 -0.04 1.41 1.44 3gvtA1 SER 970 H 0.01 -0.01 0.12 -0.55 8.46 8.04 3gvtA1 SER 970 HA 0.01 0.24 0.53 -0.75 4.49 4.51 3gvtA1 SER 970 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 3gvtA1 SER 970 HB3 0.01 0.07 0.16 -0.04 3.93 4.12 3gvtA1 ARG 971 H 0.00 0.15 0.16 -0.55 8.46 8.21 3gvtA1 ARG 971 HA -0.00 0.25 0.30 -0.75 4.34 4.13 3gvtA1 ARG 971 HB2 0.00 -0.08 0.11 -0.04 1.90 1.89 3gvtA1 ARG 971 HB3 -0.00 0.04 0.05 -0.04 1.80 1.85 3gvtA1 ARG 971 HG2 -0.01 0.16 0.05 -0.04 1.67 1.83 3gvtA1 ARG 971 HG3 -0.00 -0.04 0.12 -0.04 1.67 1.70 3gvtA1 ARG 971 HD2 0.00 -0.07 0.04 -0.04 3.22 3.15 3gvtA1 ARG 971 HD3 -0.00 0.06 0.04 -0.04 3.22 3.28 3gvtA1 ALA 972 H 0.00 0.06 -0.09 -0.55 8.40 7.82 3gvtA1 ALA 972 HA 0.00 0.09 0.49 -0.75 4.34 4.17 3gvtA1 ALA 972 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 3gvtA1 GLU 973 H 0.00 0.03 -0.26 -0.55 8.60 7.83 3gvtA1 GLU 973 HA 0.00 -0.01 0.30 -0.75 4.29 3.84 3gvtA1 GLU 973 HB2 0.01 0.03 0.06 -0.04 2.09 2.16 3gvtA1 GLU 973 HB3 0.01 0.08 -0.06 -0.04 1.99 1.98 3gvtA1 GLU 973 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 3gvtA1 GLU 973 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 3gvtA1 ARG 974 H 0.00 0.62 -0.29 -0.55 8.46 8.24 3gvtA1 ARG 974 HA 0.00 0.02 0.27 -0.75 4.34 3.89 3gvtA1 ARG 974 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 3gvtA1 ARG 974 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.69 3gvtA1 ARG 974 HG2 -0.00 0.07 -0.05 -0.04 1.67 1.64 3gvtA1 ARG 974 HG3 -0.00 0.13 -0.24 -0.04 1.67 1.51 3gvtA1 ARG 974 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.03 3gvtA1 ARG 974 HD3 -0.02 0.13 0.03 -0.04 3.22 3.32 3gvtA1 ALA 975 H 0.00 0.55 -0.15 -0.55 8.40 8.25 3gvtA1 ALA 975 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 3gvtA1 ALA 975 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 3gvtA1 LEU 976 H 0.00 0.53 -0.22 -0.55 8.37 8.14 3gvtA1 LEU 976 HA 0.00 -0.03 0.31 -0.75 4.35 3.89 3gvtA1 LEU 976 HB2 0.00 0.15 0.14 -0.04 1.64 1.89 3gvtA1 LEU 976 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 3gvtA1 LEU 976 HG 0.00 0.07 0.00 -0.04 1.64 1.68 3gvtA1 LEU 976 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.65 3gvtA1 LEU 976 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3gvtA1 LEU 977 H 0.01 0.64 -0.07 -0.55 8.37 8.39 3gvtA1 LEU 977 HA 0.01 -0.09 0.39 -0.75 4.35 3.91 3gvtA1 LEU 977 HB2 0.01 0.18 0.04 -0.04 1.64 1.83 3gvtA1 LEU 977 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 3gvtA1 LEU 977 HG 0.01 0.09 0.01 -0.04 1.64 1.70 3gvtA1 LEU 977 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.66 3gvtA1 LEU 977 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 3gvtA1 ILE 978 H 0.00 0.65 -0.16 -0.55 8.25 8.20 3gvtA1 ILE 978 HA 0.01 0.02 0.39 -0.75 4.18 3.84 3gvtA1 ILE 978 HB 0.00 0.09 0.15 -0.04 1.89 2.09 3gvtA1 ILE 978 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 3gvtA1 ILE 978 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 3gvtA1 ILE 978 HG23 0.00 -0.03 -0.16 -0.04 0.93 0.70 3gvtA1 ILE 978 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 3gvtA1 ASP 979 H 0.01 0.75 -0.00 -0.55 8.40 8.60 3gvtA1 ASP 979 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 3gvtA1 ASP 979 HB2 0.01 0.07 0.12 -0.04 2.71 2.86 3gvtA1 ASP 979 HB3 0.01 0.11 0.11 -0.04 2.70 2.89 3gvtA1 GLU 980 H 0.01 0.53 -0.23 -0.55 8.60 8.37 3gvtA1 GLU 980 HA 0.01 0.00 0.44 -0.75 4.29 3.98 3gvtA1 GLU 980 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 3gvtA1 GLU 980 HB3 0.01 0.20 0.12 -0.04 1.99 2.28 3gvtA1 GLU 980 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.14 3gvtA1 GLU 980 HG3 0.01 0.01 0.09 -0.04 2.34 2.42 3gvtA1 VAL 981 H 0.01 0.47 -0.34 -0.55 8.24 7.84 3gvtA1 VAL 981 HA 0.02 0.03 0.54 -0.75 4.13 3.97 3gvtA1 VAL 981 HB 0.01 0.23 0.10 -0.04 2.12 2.42 3gvtA1 VAL 981 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3gvtA1 VAL 981 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.76 3gvtA1 CYS 982 H 0.02 0.32 -0.11 -0.55 8.50 8.18 3gvtA1 CYS 982 HA 0.03 0.06 0.65 -0.75 4.58 4.57 3gvtA1 CYS 982 HB2 0.02 0.04 0.03 -0.04 2.97 3.03 3gvtA1 CYS 982 HB3 0.03 -0.02 0.03 -0.04 2.97 2.96 3gvtA1 CYS 983 H 0.02 0.23 -0.22 -0.55 8.50 7.98 3gvtA1 CYS 983 HA 0.02 0.15 0.75 -0.75 4.58 4.74 3gvtA1 CYS 983 HB2 0.01 0.05 0.10 -0.04 2.97 3.09 3gvtA1 CYS 983 HB3 0.01 -0.06 -0.01 -0.04 2.97 2.88 3gvtA1 GLN 984 H 0.02 0.21 -0.02 -0.55 8.47 8.13 3gvtA1 GLN 984 HA 0.01 0.00 0.46 -0.75 4.36 4.08 3gvtA1 GLN 984 HB2 0.02 0.15 0.23 -0.04 2.15 2.51 3gvtA1 GLN 984 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 3gvtA1 GLN 984 HG2 0.02 0.27 0.09 -0.04 2.40 2.74 3gvtA1 GLN 984 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 3gvtA1 GLN 984 HE21 0.02 -0.12 0.01 -0.04 6.97 6.83 3gvtA1 GLN 984 HE22 0.02 0.15 0.06 -0.04 7.69 7.88 3gvtA1 ASN 985 H 0.01 0.10 0.22 -0.55 8.53 8.32 3gvtA1 ASN 985 HA 0.03 0.03 0.87 -0.75 4.76 4.94 3gvtA1 ASN 985 HB2 0.00 -0.09 0.09 -0.04 2.88 2.85 3gvtA1 ASN 985 HB3 0.00 0.23 -0.02 -0.04 2.79 2.97 3gvtA1 ASN 985 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 3gvtA1 ASN 985 HD22 -0.02 0.15 -0.00 -0.04 7.74 7.83 3gvtA1 ASP 986 H 0.04 0.95 0.01 -0.55 8.40 8.85 3gvtA1 ASP 986 HA 0.03 0.06 0.66 -0.75 4.63 4.62 3gvtA1 ASP 986 HB2 0.05 -0.02 -0.28 -0.04 2.71 2.42 3gvtA1 ASP 986 HB3 0.08 0.01 -0.20 -0.04 2.70 2.54 3gvtA1 GLY 987 H 0.02 0.10 0.00 -0.55 8.43 8.00 3gvtA1 GLY 987 HA2 0.00 0.00 0.28 -0.51 4.01 3.79 3gvtA1 GLY 987 HA3 0.02 0.06 0.56 -0.51 4.01 4.15 3gvtA1 PRO 988 HA -0.13 0.10 0.62 -0.51 4.44 4.52 3gvtA1 PRO 988 HB2 -0.71 0.02 0.08 -0.04 2.28 1.63 3gvtA1 PRO 988 HB3 -0.24 0.01 0.10 -0.04 2.02 1.85 3gvtA1 PRO 988 HG2 -0.09 0.03 0.10 -0.04 2.03 2.03 3gvtA1 PRO 988 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 3gvtA1 PRO 988 HD2 0.04 0.11 0.27 -0.04 3.68 4.06 3gvtA1 PRO 988 HD3 -0.00 0.04 0.23 -0.04 3.65 3.87 3gvtA1 HIS 989 H -0.07 0.12 0.03 -0.55 8.41 7.94 3gvtA1 HIS 989 HA -0.15 0.12 0.33 -0.75 4.63 4.18 3gvtA1 HIS 989 HB2 -0.17 0.06 0.07 -0.04 3.26 3.19 3gvtA1 HIS 989 HB3 -0.67 -0.10 0.18 -0.04 3.20 2.57 3gvtA1 HIS 989 HD2 -0.47 0.04 -0.00 -0.04 6.97 6.49 3gvtA1 HIS 989 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.68 3gvtA1 SER 990 H 0.02 0.10 0.16 -0.55 8.46 8.20 3gvtA1 SER 990 HA 0.05 0.21 0.71 -0.75 4.49 4.70 3gvtA1 SER 990 HB2 0.08 0.13 0.10 -0.04 3.95 4.22 3gvtA1 SER 990 HB3 0.12 -0.03 0.15 -0.04 3.93 4.13 3gvtA1 ALA 991 H 0.05 0.67 0.22 -0.55 8.40 8.80 3gvtA1 ALA 991 HA 0.06 -0.00 0.27 -0.75 4.34 3.91 3gvtA1 ALA 991 HB3 0.03 0.07 0.01 -0.04 1.41 1.49 3gvtA1 LEU 992 H 0.07 0.21 -0.16 -0.55 8.37 7.93 3gvtA1 LEU 992 HA 0.02 0.05 0.43 -0.75 4.35 4.10 3gvtA1 LEU 992 HB2 0.09 0.00 -0.01 -0.04 1.64 1.68 3gvtA1 LEU 992 HB3 0.05 0.02 -0.13 -0.04 1.64 1.55 3gvtA1 LEU 992 HG 0.04 0.13 -0.10 -0.04 1.64 1.67 3gvtA1 LEU 992 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 3gvtA1 LEU 992 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 3gvtA1 TYR 993 H 0.16 0.07 -0.35 -0.55 8.29 7.63 3gvtA1 TYR 993 HA -0.09 0.07 0.30 -0.75 4.56 4.09 3gvtA1 TYR 993 HB2 -0.12 -0.05 0.11 -0.04 3.06 2.97 3gvtA1 TYR 993 HB3 -0.05 0.25 0.15 -0.04 2.98 3.29 3gvtA1 TYR 993 HD2 -0.40 0.02 -0.07 -0.04 7.15 6.66 3gvtA1 TYR 993 HE2 -0.40 0.00 -0.03 -0.04 6.85 6.38 3gvtA1 THR 994 H 0.13 0.39 -0.15 -0.55 8.28 8.10 3gvtA1 THR 994 HA -0.08 0.01 0.32 -0.75 4.39 3.88 3gvtA1 THR 994 HB 0.00 0.09 0.02 -0.04 4.32 4.40 3gvtA1 THR 994 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.08 3gvtA1 MET 995 H -0.03 0.43 -0.34 -0.55 8.47 7.99 3gvtA1 MET 995 HA -0.07 -0.08 0.15 -0.75 4.52 3.77 3gvtA1 MET 995 HB2 -0.02 0.10 0.16 -0.04 2.15 2.35 3gvtA1 MET 995 HB3 -0.05 -0.02 -0.13 -0.04 2.03 1.79 3gvtA1 MET 995 HG2 -0.01 -0.08 -0.02 -0.04 2.63 2.47 3gvtA1 MET 995 HG3 -0.01 0.07 0.04 -0.04 2.56 2.62 3gvtA1 MET 995 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 3gvtA1 MET 996 H -0.10 0.82 -0.03 -0.55 8.47 8.61 3gvtA1 MET 996 HA -0.12 -0.04 0.22 -0.75 4.52 3.82 3gvtA1 MET 996 HB2 -0.08 -0.05 0.05 -0.04 2.15 2.03 3gvtA1 MET 996 HB3 -0.05 -0.05 0.03 -0.04 2.03 1.91 3gvtA1 MET 996 HG2 -0.11 0.30 0.10 -0.04 2.63 2.88 3gvtA1 MET 996 HG3 -0.19 0.03 -0.11 -0.04 2.56 2.25 3gvtA1 MET 996 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 3gvtA1 LYS 997 H -0.27 0.39 -0.53 -0.55 8.42 7.44 3gvtA1 LYS 997 HA -0.68 0.08 0.71 -0.75 4.32 3.68 3gvtA1 LYS 997 HB2 -0.40 0.10 0.04 -0.04 1.87 1.57 3gvtA1 LYS 997 HB3 -0.73 -0.11 0.10 -0.04 1.79 1.01 3gvtA1 LYS 997 HG2 -0.48 -0.02 -0.06 -0.04 1.46 0.86 3gvtA1 LYS 997 HG3 -0.55 0.24 0.00 -0.04 1.46 1.11 3gvtA1 LYS 997 HD2 -0.65 -0.06 -0.04 -0.04 1.69 0.90 3gvtA1 LYS 997 HD3 -0.12 -0.06 0.03 -0.04 1.68 1.48 3gvtA1 LYS 997 HE2 -0.26 0.05 0.01 -0.04 2.99 2.76 3gvtA1 LYS 997 HE3 -1.24 -0.09 -0.03 -0.04 2.99 1.59 3gvtA1 ASP 998 H -0.22 0.46 -0.12 -0.55 8.40 7.98 3gvtA1 ASP 998 HA -0.16 0.08 0.72 -0.75 4.63 4.51 3gvtA1 ASP 998 HB2 -0.11 0.13 0.06 -0.04 2.71 2.76 3gvtA1 ASP 998 HB3 -0.13 0.03 0.15 -0.04 2.70 2.71 3gvtA1 GLN 999 H -0.26 0.15 0.19 -0.55 8.47 8.01 3gvtA1 GLN 999 HA -0.78 0.09 0.33 -0.75 4.36 3.24 3gvtA1 GLN 999 HB2 -0.33 0.02 0.09 -0.04 2.15 1.88 3gvtA1 GLN 999 HB3 -0.19 0.03 0.15 -0.04 2.02 1.96 3gvtA1 GLN 999 HG2 -0.59 -0.09 0.14 -0.04 2.40 1.82 3gvtA1 GLN 999 HG3 -1.74 0.06 -0.16 -0.04 2.39 0.52 3gvtA1 GLN 999 HE21 -0.14 -0.00 0.04 -0.04 6.97 6.82 3gvtA1 GLN 999 HE22 -0.26 -0.00 0.06 -0.04 7.69 7.45 3gvtA1 TYR 1000 H -0.28 -0.02 -0.20 -0.55 8.29 7.23 3gvtA1 TYR 1000 HA 0.05 0.18 0.84 -0.75 4.56 4.88 3gvtA1 TYR 1000 HB2 -0.06 -0.00 0.07 -0.04 3.06 3.03 3gvtA1 TYR 1000 HB3 -0.04 0.08 -0.05 -0.04 2.98 2.93 3gvtA1 TYR 1000 HD2 -0.08 0.15 -0.08 -0.04 7.15 7.10 3gvtA1 TYR 1000 HE2 -0.14 -0.00 0.00 -0.04 6.85 6.68 3gvtA1 ALA 1001 H -0.00 -0.03 -0.02 -0.55 8.40 7.80 3gvtA1 ALA 1001 HA 0.02 0.06 0.25 -0.75 4.34 3.92 3gvtA1 ALA 1001 HB3 -0.03 0.00 -0.07 -0.04 1.41 1.26 3gvtA1 ASN 1002 H -0.32 0.41 -0.39 -0.55 8.53 7.68 3gvtA1 ASN 1002 HA -0.16 -0.03 0.19 -0.75 4.76 4.01 3gvtA1 ASN 1002 HB2 -0.20 -0.00 0.07 -0.04 2.88 2.71 3gvtA1 ASN 1002 HB3 -0.41 0.24 -0.02 -0.04 2.79 2.56 3gvtA1 ASN 1002 HD21 -1.91 -0.04 -0.05 -0.04 7.03 4.99 3gvtA1 ASN 1002 HD22 -0.94 0.19 -0.17 -0.04 7.74 6.78 3gvtA1 TYR 1003 H -0.25 0.41 -0.23 -0.55 8.29 7.67 3gvtA1 TYR 1003 HA -0.00 0.01 0.41 -0.75 4.56 4.22 3gvtA1 TYR 1003 HB2 -0.02 0.14 0.07 -0.04 3.06 3.22 3gvtA1 TYR 1003 HB3 0.00 -0.03 0.03 -0.04 2.98 2.94 3gvtA1 TYR 1003 HD2 -0.02 0.08 0.09 -0.04 7.15 7.26 3gvtA1 TYR 1003 HE2 -0.02 0.10 0.09 -0.04 6.85 6.97 3gvtA1 VAL 1004 H 0.06 0.26 -0.35 -0.55 8.24 7.66 3gvtA1 VAL 1004 HA 0.05 0.03 0.44 -0.75 4.13 3.89 3gvtA1 VAL 1004 HB 0.01 0.27 0.15 -0.04 2.12 2.51 3gvtA1 VAL 1004 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3gvtA1 VAL 1004 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 3gvtA1 VAL 1005 H -0.03 0.42 -0.12 -0.55 8.24 7.96 3gvtA1 VAL 1005 HA -0.01 -0.02 0.32 -0.75 4.13 3.67 3gvtA1 VAL 1005 HB -0.05 0.17 0.09 -0.04 2.12 2.29 3gvtA1 VAL 1005 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 3gvtA1 VAL 1005 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 3gvtA1 GLN 1006 H -0.01 0.59 -0.18 -0.55 8.47 8.33 3gvtA1 GLN 1006 HA 0.02 -0.01 0.34 -0.75 4.36 3.95 3gvtA1 GLN 1006 HB2 0.09 0.18 0.16 -0.04 2.15 2.53 3gvtA1 GLN 1006 HB3 0.07 -0.03 -0.05 -0.04 2.02 1.97 3gvtA1 GLN 1006 HG2 0.05 -0.07 -0.06 -0.04 2.40 2.28 3gvtA1 GLN 1006 HG3 -0.02 0.21 -0.03 -0.04 2.39 2.51 3gvtA1 GLN 1006 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.97 3gvtA1 GLN 1006 HE22 0.11 0.04 -0.08 -0.04 7.69 7.72 3gvtA1 LYS 1007 H 0.04 0.58 -0.11 -0.55 8.42 8.38 3gvtA1 LYS 1007 HA 0.02 0.01 0.40 -0.75 4.32 3.99 3gvtA1 LYS 1007 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 3gvtA1 LYS 1007 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 3gvtA1 LYS 1007 HG2 0.06 -0.00 0.02 -0.04 1.46 1.50 3gvtA1 LYS 1007 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.40 3gvtA1 LYS 1007 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3gvtA1 LYS 1007 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3gvtA1 LYS 1007 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.90 3gvtA1 LYS 1007 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 3gvtA1 MET 1008 H 0.01 0.62 -0.20 -0.55 8.47 8.35 3gvtA1 MET 1008 HA -0.00 0.00 0.35 -0.75 4.52 4.12 3gvtA1 MET 1008 HB2 -0.00 0.12 0.14 -0.04 2.15 2.37 3gvtA1 MET 1008 HB3 -0.00 -0.10 -0.05 -0.04 2.03 1.84 3gvtA1 MET 1008 HG2 0.00 -0.04 -0.06 -0.04 2.63 2.49 3gvtA1 MET 1008 HG3 0.01 0.20 -0.11 -0.04 2.56 2.61 3gvtA1 MET 1008 HE3 0.01 -0.01 -0.24 -0.04 2.10 1.82 3gvtA1 ILE 1009 H -0.01 0.62 -0.12 -0.55 8.25 8.19 3gvtA1 ILE 1009 HA -0.05 -0.04 0.51 -0.75 4.18 3.84 3gvtA1 ILE 1009 HB -0.02 0.15 0.11 -0.04 1.89 2.09 3gvtA1 ILE 1009 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.29 3gvtA1 ILE 1009 HG13 -0.03 0.02 0.00 -0.04 1.21 1.17 3gvtA1 ILE 1009 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3gvtA1 ILE 1009 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 3gvtA1 ASP 1010 H -0.01 0.42 -0.20 -0.55 8.40 8.07 3gvtA1 ASP 1010 HA -0.01 0.01 0.40 -0.75 4.63 4.27 3gvtA1 ASP 1010 HB2 -0.00 0.13 0.17 -0.04 2.71 2.97 3gvtA1 ASP 1010 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 3gvtA1 MET 1011 H -0.01 0.31 -0.32 -0.55 8.47 7.90 3gvtA1 MET 1011 HA -0.02 0.11 0.61 -0.75 4.52 4.47 3gvtA1 MET 1011 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.07 3gvtA1 MET 1011 HB3 -0.02 -0.07 0.06 -0.04 2.03 1.96 3gvtA1 MET 1011 HG2 -0.02 0.15 -0.06 -0.04 2.63 2.66 3gvtA1 MET 1011 HG3 -0.03 0.08 -0.18 -0.04 2.56 2.39 3gvtA1 MET 1011 HE3 -0.07 0.01 0.06 -0.04 2.10 2.05 3gvtA1 ALA 1012 H -0.02 0.38 -0.12 -0.55 8.40 8.09 3gvtA1 ALA 1012 HA -0.01 -0.10 0.40 -0.75 4.34 3.88 3gvtA1 ALA 1012 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 3gvtA1 GLU 1013 H 0.00 0.00 0.20 -0.55 8.60 8.26 3gvtA1 GLU 1013 HA 0.01 0.25 0.64 -0.75 4.29 4.43 3gvtA1 GLU 1013 HB2 0.01 -0.14 0.17 -0.04 2.09 2.09 3gvtA1 GLU 1013 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 3gvtA1 GLU 1013 HG2 0.01 0.08 0.10 -0.04 2.34 2.49 3gvtA1 GLU 1013 HG3 0.00 0.09 0.11 -0.04 2.34 2.50 3gvtA1 PRO 1014 HA 0.10 0.14 0.34 -0.51 4.44 4.51 3gvtA1 PRO 1014 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 3gvtA1 PRO 1014 HB3 0.09 0.09 0.08 -0.04 2.02 2.23 3gvtA1 PRO 1014 HG2 0.04 -0.00 0.11 -0.04 2.03 2.13 3gvtA1 PRO 1014 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 3gvtA1 PRO 1014 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 3gvtA1 PRO 1014 HD3 0.04 0.29 0.19 -0.04 3.65 4.13 3gvtA1 ALA 1015 H 0.03 0.07 -0.26 -0.55 8.40 7.70 3gvtA1 ALA 1015 HA 0.04 0.08 0.43 -0.75 4.34 4.13 3gvtA1 ALA 1015 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 3gvtA1 GLN 1016 H 0.01 0.17 -0.02 -0.55 8.47 8.09 3gvtA1 GLN 1016 HA 0.01 0.01 0.31 -0.75 4.36 3.94 3gvtA1 GLN 1016 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 3gvtA1 GLN 1016 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 3gvtA1 GLN 1016 HG2 0.01 0.00 0.02 -0.04 2.40 2.38 3gvtA1 GLN 1016 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 3gvtA1 GLN 1016 HE21 0.01 0.12 0.09 -0.04 6.97 7.14 3gvtA1 GLN 1016 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3gvtA1 ARG 1017 H -0.01 0.54 -0.31 -0.55 8.46 8.13 3gvtA1 ARG 1017 HA -0.09 0.00 0.46 -0.75 4.34 3.96 3gvtA1 ARG 1017 HB2 -0.07 0.11 -0.16 -0.04 1.90 1.73 3gvtA1 ARG 1017 HB3 -0.11 0.05 -0.08 -0.04 1.80 1.62 3gvtA1 ARG 1017 HG2 -0.54 -0.09 -0.02 -0.04 1.67 0.98 3gvtA1 ARG 1017 HG3 -0.19 -0.01 0.06 -0.04 1.67 1.48 3gvtA1 ARG 1017 HD2 -0.16 -0.06 -0.06 -0.04 3.22 2.90 3gvtA1 ARG 1017 HD3 -0.35 -0.00 -0.04 -0.04 3.22 2.79 3gvtA1 LYS 1018 H 0.03 0.48 -0.29 -0.55 8.42 8.09 3gvtA1 LYS 1018 HA 0.14 0.05 0.51 -0.75 4.32 4.26 3gvtA1 LYS 1018 HB2 0.13 0.16 0.18 -0.04 1.87 2.30 3gvtA1 LYS 1018 HB3 0.07 -0.01 0.06 -0.04 1.79 1.86 3gvtA1 LYS 1018 HG2 0.17 -0.04 0.04 -0.04 1.46 1.59 3gvtA1 LYS 1018 HG3 0.26 0.01 0.03 -0.04 1.46 1.72 3gvtA1 LYS 1018 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.70 3gvtA1 LYS 1018 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 3gvtA1 LYS 1018 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 3gvtA1 LYS 1018 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 3gvtA1 ILE 1019 H 0.03 0.31 -0.09 -0.55 8.25 7.95 3gvtA1 ILE 1019 HA 0.04 0.03 0.45 -0.75 4.18 3.94 3gvtA1 ILE 1019 HB 0.02 0.10 0.18 -0.04 1.89 2.15 3gvtA1 ILE 1019 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 3gvtA1 ILE 1019 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 3gvtA1 ILE 1019 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 3gvtA1 ILE 1019 HD13 0.01 0.04 -0.06 -0.04 0.88 0.83 3gvtA1 ILE 1020 H 0.01 0.61 -0.10 -0.55 8.25 8.21 3gvtA1 ILE 1020 HA 0.04 -0.00 0.27 -0.75 4.18 3.73 3gvtA1 ILE 1020 HB -0.04 0.09 0.14 -0.04 1.89 2.05 3gvtA1 ILE 1020 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.35 3gvtA1 ILE 1020 HG13 -0.00 0.23 0.07 -0.04 1.21 1.47 3gvtA1 ILE 1020 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3gvtA1 ILE 1020 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.65 3gvtA1 MET 1021 H -0.02 0.57 -0.05 -0.55 8.47 8.43 3gvtA1 MET 1021 HA 0.03 -0.04 0.27 -0.75 4.52 4.03 3gvtA1 MET 1021 HB2 0.15 0.08 0.05 -0.04 2.15 2.39 3gvtA1 MET 1021 HB3 0.12 -0.05 0.11 -0.04 2.03 2.17 3gvtA1 MET 1021 HG2 -0.17 -0.04 0.13 -0.04 2.63 2.51 3gvtA1 MET 1021 HG3 -0.48 0.07 0.03 -0.04 2.56 2.14 3gvtA1 MET 1021 HE3 -0.06 -0.02 -0.07 -0.04 2.10 1.91 3gvtA1 HIS 1022 H 0.17 0.35 -0.75 -0.55 8.41 7.63 3gvtA1 HIS 1022 HA 0.06 0.03 0.69 -0.75 4.63 4.65 3gvtA1 HIS 1022 HB2 0.05 0.14 0.11 -0.04 3.26 3.52 3gvtA1 HIS 1022 HB3 0.03 0.11 0.08 -0.04 3.20 3.38 3gvtA1 HIS 1022 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 3gvtA1 HIS 1022 HE1 -0.02 -0.04 0.01 -0.04 7.75 7.66 3gvtA1 LYS 1023 H 0.11 0.54 0.11 -0.55 8.42 8.63 3gvtA1 LYS 1023 HA 0.07 0.05 0.64 -0.75 4.32 4.33 3gvtA1 LYS 1023 HB2 0.07 0.12 0.17 -0.04 1.87 2.19 3gvtA1 LYS 1023 HB3 0.09 -0.13 0.04 -0.04 1.79 1.75 3gvtA1 LYS 1023 HG2 0.10 -0.00 0.03 -0.04 1.46 1.54 3gvtA1 LYS 1023 HG3 0.07 -0.04 0.01 -0.04 1.46 1.46 3gvtA1 LYS 1023 HD2 0.07 -0.04 0.07 -0.04 1.69 1.74 3gvtA1 LYS 1023 HD3 0.08 -0.06 0.07 -0.04 1.68 1.73 3gvtA1 LYS 1023 HE2 0.06 -0.07 0.02 -0.04 2.99 2.96 3gvtA1 LYS 1023 HE3 0.05 0.02 0.06 -0.04 2.99 3.08 3gvtA1 ILE 1024 H 0.06 0.36 -0.22 -0.55 8.25 7.89 3gvtA1 ILE 1024 HA 0.13 0.03 0.41 -0.75 4.18 3.99 3gvtA1 ILE 1024 HB 0.04 0.09 0.03 -0.04 1.89 2.01 3gvtA1 ILE 1024 HG12 0.04 0.19 -0.17 -0.04 1.49 1.51 3gvtA1 ILE 1024 HG13 0.01 -0.01 -0.20 -0.04 1.21 0.98 3gvtA1 ILE 1024 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 3gvtA1 ILE 1024 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 3gvtA1 ARG 1025 H -0.00 0.43 -0.15 -0.55 8.46 8.19 3gvtA1 ARG 1025 HA 0.02 -0.06 0.23 -0.75 4.34 3.77 3gvtA1 ARG 1025 HB2 -0.03 0.30 0.26 -0.04 1.90 2.39 3gvtA1 ARG 1025 HB3 -0.17 0.05 0.08 -0.04 1.80 1.72 3gvtA1 ARG 1025 HG2 -0.00 -0.12 0.05 -0.04 1.67 1.56 3gvtA1 ARG 1025 HG3 0.10 0.02 0.06 -0.04 1.67 1.81 3gvtA1 ARG 1025 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.01 3gvtA1 ARG 1025 HD3 -0.05 -0.05 -0.00 -0.04 3.22 3.07 3gvtA1 PRO 1026 HA -0.16 0.03 0.38 -0.51 4.44 4.17 3gvtA1 PRO 1026 HB2 -0.43 -0.03 0.14 -0.04 2.28 1.93 3gvtA1 PRO 1026 HB3 -0.21 -0.01 0.10 -0.04 2.02 1.86 3gvtA1 PRO 1026 HG2 -0.68 0.07 -0.13 -0.04 2.03 1.25 3gvtA1 PRO 1026 HG3 -0.20 0.02 0.01 -0.04 2.03 1.82 3gvtA1 PRO 1026 HD2 -0.14 0.08 -1.04 -0.04 3.68 2.54 3gvtA1 PRO 1026 HD3 -0.21 0.20 -0.03 -0.04 3.65 3.57 3gvtA1 HIS 1027 H -0.04 0.41 -0.65 -0.55 8.41 7.58 3gvtA1 HIS 1027 HA 0.07 0.08 0.80 -0.75 4.63 4.82 3gvtA1 HIS 1027 HB2 0.10 0.14 -0.05 -0.04 3.26 3.41 3gvtA1 HIS 1027 HB3 0.17 -0.08 0.05 -0.04 3.20 3.29 3gvtA1 HIS 1027 HD2 0.13 0.13 -0.04 -0.04 6.97 7.14 3gvtA1 HIS 1027 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 3gvtA1 ILE 1028 H 0.04 0.43 0.09 -0.55 8.25 8.26 3gvtA1 ILE 1028 HA 0.05 0.08 0.34 -0.75 4.18 3.89 3gvtA1 ILE 1028 HB 0.03 -0.04 0.13 -0.04 1.89 1.96 3gvtA1 ILE 1028 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 3gvtA1 ILE 1028 HG13 0.03 0.16 0.15 -0.04 1.21 1.51 3gvtA1 ILE 1028 HG23 0.02 0.00 -0.10 -0.04 0.93 0.82 3gvtA1 ILE 1028 HD13 0.05 -0.00 0.05 -0.04 0.88 0.93 3gvtA1 THR 1029 H 0.04 0.15 -0.12 -0.55 8.28 7.80 3gvtA1 THR 1029 HA 0.02 0.08 0.42 -0.75 4.39 4.15 3gvtA1 THR 1029 HB 0.02 0.03 -0.02 -0.04 4.32 4.32 3gvtA1 THR 1029 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 3gvtA1 THR 1030 H 0.10 0.12 -0.33 -0.55 8.28 7.61 3gvtA1 THR 1030 HA 0.03 0.10 0.53 -0.75 4.39 4.30 3gvtA1 THR 1030 HB 0.10 0.01 0.16 -0.04 4.32 4.55 3gvtA1 THR 1030 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.21 3gvtA1 LEU 1031 H 0.05 0.28 -0.63 -0.55 8.37 7.53 3gvtA1 LEU 1031 HA 0.07 0.13 0.84 -0.75 4.35 4.64 3gvtA1 LEU 1031 HB2 0.07 0.19 -0.09 -0.04 1.64 1.77 3gvtA1 LEU 1031 HB3 0.03 0.05 0.09 -0.04 1.64 1.77 3gvtA1 LEU 1031 HG 0.02 -0.02 -0.11 -0.04 1.64 1.49 3gvtA1 LEU 1031 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 3gvtA1 LEU 1031 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3gvtA1 ARG 1032 H 0.00 0.44 0.08 -0.55 8.46 8.43 3gvtA1 ARG 1032 HA -0.04 0.06 0.30 -0.75 4.34 3.91 3gvtA1 ARG 1032 HB2 -0.02 0.11 0.13 -0.04 1.90 2.07 3gvtA1 ARG 1032 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.77 3gvtA1 ARG 1032 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 3gvtA1 ARG 1032 HG3 -0.00 0.12 0.05 -0.04 1.67 1.79 3gvtA1 ARG 1032 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3gvtA1 ARG 1032 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3gvtA1 LYS 1033 H -0.08 0.10 -0.79 -0.55 8.42 7.09 3gvtA1 LYS 1033 HA -0.23 0.03 0.47 -0.75 4.32 3.83 3gvtA1 LYS 1033 HB2 -0.60 0.08 -0.05 -0.04 1.87 1.26 3gvtA1 LYS 1033 HB3 -0.73 -0.05 -0.04 -0.04 1.79 0.93 3gvtA1 LYS 1033 HG2 -0.17 -0.03 -0.01 -0.04 1.46 1.21 3gvtA1 LYS 1033 HG3 -0.11 0.03 -0.10 -0.04 1.46 1.24 3gvtA1 LYS 1033 HD2 -0.14 0.07 -0.00 -0.04 1.69 1.57 3gvtA1 LYS 1033 HD3 -0.23 -0.05 -0.01 -0.04 1.68 1.35 3gvtA1 LYS 1033 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 3gvtA1 LYS 1033 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 3gvtA1 TYR 1034 H -0.07 0.53 -0.09 -0.55 8.29 8.10 3gvtA1 TYR 1034 HA -0.37 0.09 0.61 -0.75 4.56 4.14 3gvtA1 TYR 1034 HB2 -0.44 0.09 0.08 -0.04 3.06 2.75 3gvtA1 TYR 1034 HB3 -1.25 -0.10 0.01 -0.04 2.98 1.59 3gvtA1 TYR 1034 HD2 -0.29 0.05 0.05 -0.04 7.15 6.92 3gvtA1 TYR 1034 HE2 -0.12 0.03 0.04 -0.04 6.85 6.76 3gvtA1 THR 1035 H -0.28 0.19 0.19 -0.55 8.28 7.83 3gvtA1 THR 1035 HA -0.15 0.17 0.50 -0.75 4.39 4.16 3gvtA1 THR 1035 HB -0.05 0.02 0.02 -0.04 4.32 4.27 3gvtA1 THR 1035 HG23 -0.06 0.03 0.06 -0.04 1.22 1.21 3gvtA1 TYR 1036 H -0.50 0.15 -0.04 -0.55 8.29 7.36 3gvtA1 TYR 1036 HA -0.69 0.06 0.50 -0.75 4.56 3.68 3gvtA1 TYR 1036 HB2 -0.33 0.04 0.09 -0.04 3.06 2.82 3gvtA1 TYR 1036 HB3 -0.10 0.02 0.09 -0.04 2.98 2.94 3gvtA1 TYR 1036 HD2 -0.14 0.03 -0.10 -0.04 7.15 6.90 3gvtA1 TYR 1036 HE2 -0.26 0.04 -0.12 -0.04 6.85 6.48 3gvtA1 GLY 1037 H -0.25 0.26 -1.05 -0.55 8.43 6.84 3gvtA1 GLY 1037 HA2 -0.06 0.10 0.65 -0.51 4.01 4.19 3gvtA1 GLY 1037 HA3 -0.08 0.24 0.23 -0.51 4.01 3.89 3gvtA1 LYS 1038 H -0.23 0.72 -0.06 -0.55 8.42 8.29 3gvtA1 LYS 1038 HA -0.05 0.04 0.42 -0.75 4.32 3.97 3gvtA1 LYS 1038 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 3gvtA1 LYS 1038 HB3 -0.10 0.07 0.21 -0.04 1.79 1.93 3gvtA1 LYS 1038 HG2 -0.36 0.09 0.07 -0.04 1.46 1.23 3gvtA1 LYS 1038 HG3 0.16 -0.04 -0.31 -0.04 1.46 1.23 3gvtA1 LYS 1038 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 3gvtA1 LYS 1038 HD3 0.15 -0.03 -0.02 -0.04 1.68 1.73 3gvtA1 LYS 1038 HE2 0.13 -0.00 -0.06 -0.04 2.99 3.01 3gvtA1 LYS 1038 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3gvtA1 HIS 1039 H -0.48 0.18 -0.28 -0.55 8.41 7.29 3gvtA1 HIS 1039 HA 0.02 0.10 0.52 -0.75 4.63 4.52 3gvtA1 HIS 1039 HB2 0.03 0.08 -0.01 -0.04 3.26 3.33 3gvtA1 HIS 1039 HB3 0.05 0.03 0.04 -0.04 3.20 3.27 3gvtA1 HIS 1039 HD2 0.13 0.04 0.02 -0.04 6.97 7.12 3gvtA1 HIS 1039 HE1 0.07 -0.00 -0.06 -0.04 7.75 7.72 3gvtA1 ILE 1040 H -0.00 0.21 -0.36 -0.55 8.25 7.56 3gvtA1 ILE 1040 HA 0.02 0.07 0.32 -0.75 4.18 3.83 3gvtA1 ILE 1040 HB -0.01 0.11 0.08 -0.04 1.89 2.03 3gvtA1 ILE 1040 HG12 -0.00 0.02 0.09 -0.04 1.49 1.56 3gvtA1 ILE 1040 HG13 -0.02 0.06 0.07 -0.04 1.21 1.27 3gvtA1 ILE 1040 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3gvtA1 ILE 1040 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 3gvtA1 LEU 1041 H -0.01 0.60 -0.13 -0.55 8.37 8.28 3gvtA1 LEU 1041 HA -0.01 0.03 0.49 -0.75 4.35 4.10 3gvtA1 LEU 1041 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 3gvtA1 LEU 1041 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 3gvtA1 LEU 1041 HG -0.01 0.23 0.05 -0.04 1.64 1.86 3gvtA1 LEU 1041 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 3gvtA1 LEU 1041 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3gvtA1 ALA 1042 H 0.02 0.45 -0.32 -0.55 8.40 8.01 3gvtA1 ALA 1042 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 3gvtA1 ALA 1042 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 3gvtA1 LYS 1043 H 0.01 0.37 -0.30 -0.55 8.42 7.95 3gvtA1 LYS 1043 HA 0.00 0.10 0.50 -0.75 4.32 4.17 3gvtA1 LYS 1043 HB2 -0.02 0.08 0.01 -0.04 1.87 1.89 3gvtA1 LYS 1043 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 3gvtA1 LYS 1043 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.36 3gvtA1 LYS 1043 HG3 0.03 0.24 0.05 -0.04 1.46 1.74 3gvtA1 LYS 1043 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 3gvtA1 LYS 1043 HD3 0.00 0.02 -0.06 -0.04 1.68 1.59 3gvtA1 LYS 1043 HE2 0.06 -0.02 -0.13 -0.04 2.99 2.86 3gvtA1 LYS 1043 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 3gvtA1 LEU 1044 H -0.04 0.21 -0.39 -0.55 8.37 7.61 3gvtA1 LEU 1044 HA -0.16 0.07 0.53 -0.75 4.35 4.04 3gvtA1 LEU 1044 HB2 -0.05 0.07 0.09 -0.04 1.64 1.71 3gvtA1 LEU 1044 HB3 -0.05 0.07 0.23 -0.04 1.64 1.85 3gvtA1 LEU 1044 HG -0.13 -0.02 0.02 -0.04 1.64 1.48 3gvtA1 LEU 1044 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3gvtA1 LEU 1044 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 3gvtA1 GLU 1045 H -0.06 0.70 0.05 -0.55 8.60 8.74 3gvtA1 GLU 1045 HA -0.12 0.04 0.60 -0.75 4.29 4.06 3gvtA1 GLU 1045 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 3gvtA1 GLU 1045 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 3gvtA1 GLU 1045 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 3gvtA1 GLU 1045 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 3gvtA1 LYS 1046 H -0.03 0.25 -0.45 -0.55 8.42 7.63 3gvtA1 LYS 1046 HA -0.00 0.12 0.51 -0.75 4.32 4.20 3gvtA1 LYS 1046 HB2 0.01 0.22 0.17 -0.04 1.87 2.22 3gvtA1 LYS 1046 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 3gvtA1 LYS 1046 HG2 0.02 -0.01 0.11 -0.04 1.46 1.54 3gvtA1 LYS 1046 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3gvtA1 LYS 1046 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 3gvtA1 LYS 1046 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 3gvtA1 LYS 1046 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 3gvtA1 LYS 1046 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 3gvtA1 TYR 1047 H -0.10 0.09 -0.92 -0.55 8.29 6.81 3gvtA1 TYR 1047 HA -0.05 0.15 0.87 -0.75 4.56 4.78 3gvtA1 TYR 1047 HB2 -0.13 0.22 -0.02 -0.04 3.06 3.09 3gvtA1 TYR 1047 HB3 -0.42 0.08 0.08 -0.04 2.98 2.68 3gvtA1 TYR 1047 HD2 0.08 0.04 -0.03 -0.04 7.15 7.19 3gvtA1 TYR 1047 HE2 0.10 -0.04 -0.03 -0.04 6.85 6.83 3gvtA1 TYR 1048 H -0.36 0.24 0.06 -0.55 8.29 7.68 3gvtA1 TYR 1048 HA -0.10 0.10 0.89 -0.75 4.56 4.70 3gvtA1 TYR 1048 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 3gvtA1 TYR 1048 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.96 3gvtA1 TYR 1048 HD2 0.03 0.02 -0.11 -0.04 7.15 7.05 3gvtA1 TYR 1048 HE2 0.19 -0.03 -0.03 -0.04 6.85 6.94 3gvtA1 LEU 1049 H 0.03 0.09 -0.06 -0.55 8.37 7.88 3gvtA1 LEU 1049 HA 0.01 0.02 0.12 -0.75 4.35 3.74 3gvtA1 LEU 1049 HB2 0.04 -0.05 -0.09 -0.04 1.64 1.49 3gvtA1 LEU 1049 HB3 0.04 0.12 -0.02 -0.04 1.64 1.74 3gvtA1 LEU 1049 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3gvtA1 LEU 1049 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 3gvtA1 LEU 1049 HD23 0.01 0.00 0.02 -0.04 0.89 0.88