============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 27 0.840 57.213 -48.657 34.348 -99.200 -91.000 PHE 29 1.000 54.657 -46.299 39.796 -99.200 -91.000 TYR 32 0.840 60.525 -52.605 35.553 -99.200 -91.000 HIS 35 0.900 66.866 -45.854 42.294 -99.200 -91.000 TRP 36 1.040 62.676 -38.245 42.342 -99.200 -91.000 TRP6 36 1.020 61.991 -36.861 40.553 -99.200 -91.000 TRP 47 1.040 70.437 -42.570 44.411 -99.200 -91.000 TRP6 47 1.020 70.498 -42.640 46.740 -99.200 -91.000 TYR 60 0.840 64.646 -40.124 51.524 -99.200 -91.000 PHE 68 1.000 65.698 -32.406 48.359 -99.200 -91.000 TYR 80 0.840 53.346 -37.410 43.173 -99.200 -91.000 TYR 94 0.840 66.811 -31.730 41.809 -99.200 -91.000 TYR 95 0.840 68.494 -35.345 33.908 -99.200 -91.000 TRP 99 1.040 68.327 -50.718 39.946 -99.200 -91.000 TRP6 99 1.020 70.518 -49.872 39.858 -99.200 -91.000 TYR 106 0.840 70.297 -52.268 32.391 -99.200 -91.000 PHE 107 1.000 69.867 -45.261 37.821 -99.200 -91.000 TRP 110 1.040 68.825 -42.189 32.445 -99.200 -91.000 TRP6 110 1.020 69.901 -41.007 34.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fgvH1 GLU 1 HA 0.03 -0.05 0.13 -0.75 4.29 3.65 1fgvH1 VAL 2 H 0.02 0.04 0.09 -0.55 8.24 7.85 1fgvH1 VAL 2 HA 0.13 0.35 0.74 -0.75 4.13 4.59 1fgvH1 VAL 2 HB -0.04 -0.04 0.08 -0.04 2.12 2.09 1fgvH1 VAL 2 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.66 1fgvH1 VAL 2 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.82 1fgvH1 GLN 3 H 0.10 0.38 0.32 -0.55 8.47 8.73 1fgvH1 GLN 3 HA 0.05 0.13 0.71 -0.75 4.36 4.49 1fgvH1 GLN 3 HB2 0.04 0.10 -0.32 -0.04 2.15 1.94 1fgvH1 GLN 3 HB3 0.04 -0.05 -0.06 -0.04 2.02 1.91 1fgvH1 GLN 3 HG2 0.04 -0.01 -0.20 -0.04 2.40 2.19 1fgvH1 GLN 3 HG3 0.04 0.03 0.06 -0.04 2.39 2.47 1fgvH1 GLN 3 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1fgvH1 GLN 3 HE22 0.03 0.02 -0.03 -0.04 7.69 7.68 1fgvH1 LEU 4 H 0.05 0.33 0.12 -0.55 8.37 8.32 1fgvH1 LEU 4 HA 0.04 0.28 0.75 -0.75 4.35 4.66 1fgvH1 LEU 4 HB2 0.04 0.04 -0.21 -0.04 1.64 1.47 1fgvH1 LEU 4 HB3 0.01 -0.11 -0.14 -0.04 1.64 1.36 1fgvH1 LEU 4 HG 0.00 0.03 -0.20 -0.04 1.64 1.43 1fgvH1 LEU 4 HD13 0.07 0.05 -0.33 -0.04 0.93 0.68 1fgvH1 LEU 4 HD23 -0.08 -0.02 -0.43 -0.04 0.89 0.32 1fgvH1 VAL 5 H 0.02 0.59 0.22 -0.55 8.24 8.52 1fgvH1 VAL 5 HA 0.05 0.10 1.07 -0.75 4.13 4.60 1fgvH1 VAL 5 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1fgvH1 VAL 5 HG13 0.04 0.01 -0.11 -0.04 0.97 0.86 1fgvH1 VAL 5 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.72 1fgvH1 GLU 6 H 0.08 0.08 0.23 -0.55 8.60 8.45 1fgvH1 GLU 6 HA 0.11 0.32 1.02 -0.75 4.29 4.98 1fgvH1 GLU 6 HB2 0.14 0.06 -0.06 -0.04 2.09 2.18 1fgvH1 GLU 6 HB3 0.27 0.14 0.16 -0.04 1.99 2.51 1fgvH1 GLU 6 HG2 0.08 -0.04 -0.06 -0.04 2.34 2.28 1fgvH1 GLU 6 HG3 0.12 -0.13 0.12 -0.04 2.34 2.41 1fgvH1 SER 7 H 0.12 0.46 0.41 -0.55 8.46 8.90 1fgvH1 SER 7 HA 0.05 0.15 0.39 -0.75 4.49 4.33 1fgvH1 SER 7 HB2 0.03 -0.07 0.19 -0.04 3.95 4.07 1fgvH1 SER 7 HB3 0.04 0.13 0.07 -0.04 3.93 4.13 1fgvH1 GLY 8 H 0.02 0.13 0.18 -0.55 8.43 8.20 1fgvH1 GLY 8 HA2 -0.01 0.03 0.43 -0.51 4.01 3.95 1fgvH1 GLY 8 HA3 -0.02 0.21 1.06 -0.51 4.01 4.75 1fgvH1 GLY 9 H -0.08 0.07 0.13 -0.55 8.43 8.00 1fgvH1 GLY 9 HA2 -0.10 -0.03 0.24 -0.51 4.01 3.61 1fgvH1 GLY 9 HA3 -0.05 0.26 0.68 -0.51 4.01 4.40 1fgvH1 GLY 10 H -0.03 0.55 0.39 -0.55 8.43 8.80 1fgvH1 GLY 10 HA2 -0.01 0.02 0.36 -0.51 4.01 3.86 1fgvH1 GLY 10 HA3 -0.02 0.15 0.88 -0.51 4.01 4.51 1fgvH1 LEU 11 H -0.02 0.26 0.16 -0.55 8.37 8.22 1fgvH1 LEU 11 HA -0.01 0.26 1.09 -0.75 4.35 4.94 1fgvH1 LEU 11 HB2 -0.01 -0.05 -0.13 -0.04 1.64 1.42 1fgvH1 LEU 11 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.66 1fgvH1 LEU 11 HG -0.00 0.11 -0.03 -0.04 1.64 1.67 1fgvH1 LEU 11 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1fgvH1 LEU 11 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 1fgvH1 VAL 12 H -0.02 0.52 0.32 -0.55 8.24 8.52 1fgvH1 VAL 12 HA -0.02 0.18 0.73 -0.75 4.13 4.27 1fgvH1 VAL 12 HB -0.03 -0.01 0.11 -0.04 2.12 2.14 1fgvH1 VAL 12 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.77 1fgvH1 VAL 12 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.60 1fgvH1 GLN 13 H -0.02 0.09 0.13 -0.55 8.47 8.12 1fgvH1 GLN 13 HA -0.01 0.33 0.66 -0.75 4.36 4.60 1fgvH1 GLN 13 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.15 1fgvH1 GLN 13 HB3 -0.01 0.09 0.05 -0.04 2.02 2.12 1fgvH1 GLN 13 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1fgvH1 GLN 13 HG3 -0.01 -0.01 0.15 -0.04 2.39 2.48 1fgvH1 GLN 13 HE21 -0.01 -0.07 -0.13 -0.04 6.97 6.72 1fgvH1 GLN 13 HE22 -0.00 0.15 0.06 -0.04 7.69 7.86 1fgvH1 PRO 14 HA 0.00 0.08 0.29 -0.51 4.44 4.31 1fgvH1 PRO 14 HB2 0.00 0.04 0.03 -0.04 2.28 2.30 1fgvH1 PRO 14 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1fgvH1 PRO 14 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 1fgvH1 PRO 14 HG3 0.01 -0.02 -0.09 -0.04 2.03 1.89 1fgvH1 PRO 14 HD2 -0.00 0.11 0.06 -0.04 3.68 3.81 1fgvH1 PRO 14 HD3 0.00 0.11 -0.24 -0.04 3.65 3.48 1fgvH1 GLY 15 H 0.00 0.73 0.15 -0.55 8.43 8.77 1fgvH1 GLY 15 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1fgvH1 GLY 15 HA3 -0.01 0.12 0.66 -0.51 4.01 4.27 1fgvH1 GLY 16 H -0.02 0.45 -0.23 -0.55 8.43 8.09 1fgvH1 GLY 16 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 1fgvH1 GLY 16 HA3 -0.03 0.03 0.28 -0.51 4.01 3.77 1fgvH1 SER 17 H -0.06 0.24 0.23 -0.55 8.46 8.33 1fgvH1 SER 17 HA -0.11 0.36 0.87 -0.75 4.49 4.86 1fgvH1 SER 17 HB2 -0.10 0.05 0.12 -0.04 3.95 3.99 1fgvH1 SER 17 HB3 -0.06 -0.05 0.09 -0.04 3.93 3.87 1fgvH1 LEU 18 H -0.20 0.54 0.36 -0.55 8.37 8.52 1fgvH1 LEU 18 HA -0.12 0.12 0.58 -0.75 4.35 4.18 1fgvH1 LEU 18 HB2 -0.23 0.00 -0.07 -0.04 1.64 1.30 1fgvH1 LEU 18 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.36 1fgvH1 LEU 18 HG -0.11 0.00 -0.40 -0.04 1.64 1.09 1fgvH1 LEU 18 HD13 -0.11 -0.03 -0.26 -0.04 0.93 0.48 1fgvH1 LEU 18 HD23 -0.08 0.02 0.03 -0.04 0.89 0.83 1fgvH1 ARG 19 H -0.13 0.25 0.11 -0.55 8.46 8.15 1fgvH1 ARG 19 HA -0.20 0.28 0.98 -0.75 4.34 4.64 1fgvH1 ARG 19 HB2 -0.11 -0.04 -0.10 -0.04 1.90 1.61 1fgvH1 ARG 19 HB3 -0.07 -0.01 0.12 -0.04 1.80 1.80 1fgvH1 ARG 19 HG2 -0.11 -0.00 -0.05 -0.04 1.67 1.46 1fgvH1 ARG 19 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.41 1fgvH1 ARG 19 HD2 0.08 0.15 -0.28 -0.04 3.22 3.13 1fgvH1 ARG 19 HD3 -0.07 -0.06 -0.15 -0.04 3.22 2.90 1fgvH1 LEU 20 H -0.32 0.60 0.25 -0.55 8.37 8.35 1fgvH1 LEU 20 HA -0.08 0.18 0.92 -0.75 4.35 4.62 1fgvH1 LEU 20 HB2 -0.72 0.03 0.13 -0.04 1.64 1.04 1fgvH1 LEU 20 HB3 -0.42 0.02 -0.10 -0.04 1.64 1.10 1fgvH1 LEU 20 HG -0.15 0.06 -0.11 -0.04 1.64 1.40 1fgvH1 LEU 20 HD13 -0.24 -0.01 -0.23 -0.04 0.93 0.40 1fgvH1 LEU 20 HD23 -0.79 0.00 -0.11 -0.04 0.89 -0.05 1fgvH1 SER 21 H 0.14 0.63 0.37 -0.55 8.46 9.05 1fgvH1 SER 21 HA 0.18 0.25 0.97 -0.75 4.49 5.14 1fgvH1 SER 21 HB2 0.11 -0.06 0.05 -0.04 3.95 4.00 1fgvH1 SER 21 HB3 0.04 -0.00 -0.05 -0.04 3.93 3.89 1fgvH1 CYS 22 H -0.00 0.65 0.18 -0.55 8.50 8.77 1fgvH1 CYS 22 HA 0.05 0.15 0.71 -0.75 4.58 4.73 1fgvH1 CYS 22 HB2 -0.27 -0.01 -0.16 -0.04 2.97 2.49 1fgvH1 CYS 22 HB3 -0.12 -0.03 0.14 -0.04 2.97 2.92 1fgvH1 ALA 23 H -0.00 0.61 0.23 -0.55 8.40 8.69 1fgvH1 ALA 23 HA -0.11 0.12 0.92 -0.75 4.34 4.52 1fgvH1 ALA 23 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1fgvH1 THR 24 H -0.13 0.56 0.41 -0.55 8.28 8.57 1fgvH1 THR 24 HA 0.05 0.41 1.17 -0.75 4.39 5.25 1fgvH1 THR 24 HB 0.28 -0.01 0.12 -0.04 4.32 4.67 1fgvH1 THR 24 HG23 0.15 -0.00 -0.11 -0.04 1.22 1.21 1fgvH1 SER 25 H 0.07 0.44 0.44 -0.55 8.46 8.86 1fgvH1 SER 25 HA -0.08 0.07 0.47 -0.75 4.49 4.19 1fgvH1 SER 25 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.06 1fgvH1 SER 25 HB3 -0.03 0.10 0.04 -0.04 3.93 4.01 1fgvH1 GLY 26 H -0.01 0.13 0.15 -0.55 8.43 8.15 1fgvH1 GLY 26 HA2 0.05 0.03 0.23 -0.51 4.01 3.80 1fgvH1 GLY 26 HA3 0.09 0.31 0.05 -0.51 4.01 3.95 1fgvH1 TYR 27 H -0.10 0.20 -0.13 -0.55 8.29 7.71 1fgvH1 TYR 27 HA 0.04 0.16 0.66 -0.75 4.56 4.66 1fgvH1 TYR 27 HB2 0.03 -0.04 0.01 -0.04 3.06 3.03 1fgvH1 TYR 27 HB3 -0.05 0.11 -0.28 -0.04 2.98 2.71 1fgvH1 TYR 27 HD2 0.05 0.12 -0.31 -0.04 7.15 6.96 1fgvH1 TYR 27 HE2 0.02 0.06 -0.11 -0.04 6.85 6.78 1fgvH1 THR 28 H 0.25 0.18 0.08 -0.55 8.28 8.25 1fgvH1 THR 28 HA 0.04 0.07 0.60 -0.75 4.39 4.35 1fgvH1 THR 28 HB 0.18 0.00 0.18 -0.04 4.32 4.64 1fgvH1 THR 28 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.20 1fgvH1 PHE 29 H 0.03 0.24 0.22 -0.55 8.34 8.28 1fgvH1 PHE 29 HA -0.23 0.09 0.26 -0.75 4.62 3.99 1fgvH1 PHE 29 HB2 -0.20 0.09 0.18 -0.04 3.15 3.18 1fgvH1 PHE 29 HB3 -0.06 -0.03 0.14 -0.04 3.06 3.06 1fgvH1 PHE 29 HD2 -0.13 -0.00 -0.05 -0.04 7.28 7.05 1fgvH1 PHE 29 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.10 1fgvH1 PHE 29 HZ -0.03 0.01 -0.34 -0.04 7.32 6.92 1fgvH1 THR 30 H 0.10 0.08 -0.18 -0.55 8.28 7.73 1fgvH1 THR 30 HA -0.17 0.08 0.29 -0.75 4.39 3.84 1fgvH1 THR 30 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 1fgvH1 THR 30 HG23 0.09 0.01 -0.04 -0.04 1.22 1.23 1fgvH1 GLU 31 H 0.12 0.42 -0.47 -0.55 8.60 8.13 1fgvH1 GLU 31 HA -0.08 0.12 0.67 -0.75 4.29 4.25 1fgvH1 GLU 31 HB2 0.09 0.12 0.06 -0.04 2.09 2.33 1fgvH1 GLU 31 HB3 -0.25 -0.04 0.16 -0.04 1.99 1.82 1fgvH1 GLU 31 HG2 0.06 -0.07 -0.04 -0.04 2.34 2.26 1fgvH1 GLU 31 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1fgvH1 TYR 32 H 0.10 0.41 -0.18 -0.55 8.29 8.06 1fgvH1 TYR 32 HA -0.01 0.14 1.10 -0.75 4.56 5.04 1fgvH1 TYR 32 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1fgvH1 TYR 32 HB3 -0.05 0.14 0.05 -0.04 2.98 3.07 1fgvH1 TYR 32 HD2 0.02 0.12 -0.07 -0.04 7.15 7.18 1fgvH1 TYR 32 HE2 -0.03 -0.06 -0.02 -0.04 6.85 6.70 1fgvH1 THR 33 H 0.15 0.13 0.19 -0.55 8.28 8.19 1fgvH1 THR 33 HA -0.06 0.18 0.86 -0.75 4.39 4.62 1fgvH1 THR 33 HB -0.11 0.08 0.01 -0.04 4.32 4.27 1fgvH1 THR 33 HG23 -0.01 -0.04 0.01 -0.04 1.22 1.14 1fgvH1 MET 34 H -0.22 0.53 0.43 -0.55 8.47 8.66 1fgvH1 MET 34 HA 0.02 0.22 1.01 -0.75 4.52 5.02 1fgvH1 MET 34 HB2 -0.13 -0.04 0.10 -0.04 2.15 2.04 1fgvH1 MET 34 HB3 -0.16 -0.01 0.05 -0.04 2.03 1.86 1fgvH1 MET 34 HG2 -0.13 0.11 -0.15 -0.04 2.63 2.42 1fgvH1 MET 34 HG3 -0.03 -0.03 -0.08 -0.04 2.56 2.39 1fgvH1 MET 34 HE3 0.03 -0.02 -0.14 -0.04 2.10 1.94 1fgvH1 HIS 35 H -0.02 0.52 0.40 -0.55 8.41 8.77 1fgvH1 HIS 35 HA 0.02 0.22 1.10 -0.75 4.63 5.22 1fgvH1 HIS 35 HB2 0.17 -0.03 -0.05 -0.04 3.26 3.32 1fgvH1 HIS 35 HB3 0.29 0.06 0.04 -0.04 3.20 3.55 1fgvH1 HIS 35 HD2 0.25 0.06 -0.34 -0.04 6.97 6.89 1fgvH1 HIS 35 HE1 -0.29 -0.01 -0.15 -0.04 7.75 7.25 1fgvH1 TRP 36 H 0.13 0.61 0.39 -0.55 7.97 8.55 1fgvH1 TRP 36 HA 0.05 0.32 1.02 -0.75 4.62 5.25 1fgvH1 TRP 36 HB2 -0.04 -0.07 0.16 -0.04 3.23 3.25 1fgvH1 TRP 36 HB3 0.11 0.04 0.01 -0.04 3.23 3.34 1fgvH1 TRP 36 HD1 -0.01 -0.02 -0.15 -0.04 7.22 7.00 1fgvH1 TRP 36 HE1 0.02 0.13 -0.41 -0.04 10.20 9.90 1fgvH1 TRP 36 HE3 0.17 0.10 -0.29 -0.04 7.59 7.52 1fgvH1 TRP 36 HZ2 -0.00 0.04 -0.55 -0.04 7.44 6.89 1fgvH1 TRP 36 HZ3 0.08 0.02 -0.34 -0.04 7.13 6.85 1fgvH1 TRP 36 HH2 0.01 0.08 -0.46 -0.04 7.19 6.79 1fgvH1 MET 37 H 0.29 0.79 0.38 -0.55 8.47 9.39 1fgvH1 MET 37 HA 0.15 0.09 1.01 -0.75 4.52 5.02 1fgvH1 MET 37 HB2 0.14 0.01 0.00 -0.04 2.15 2.26 1fgvH1 MET 37 HB3 0.34 0.04 -0.10 -0.04 2.03 2.26 1fgvH1 MET 37 HG2 0.21 -0.00 -0.13 -0.04 2.63 2.67 1fgvH1 MET 37 HG3 0.22 0.01 -0.22 -0.04 2.56 2.53 1fgvH1 MET 37 HE3 -1.02 0.01 -0.27 -0.04 2.10 0.79 1fgvH1 ARG 38 H 0.10 0.61 0.36 -0.55 8.46 8.97 1fgvH1 ARG 38 HA -0.08 0.31 0.93 -0.75 4.34 4.75 1fgvH1 ARG 38 HB2 -0.66 0.02 -0.10 -0.04 1.90 1.12 1fgvH1 ARG 38 HB3 -0.69 -0.04 -0.17 -0.04 1.80 0.85 1fgvH1 ARG 38 HG2 -0.04 -0.03 -0.12 -0.04 1.67 1.44 1fgvH1 ARG 38 HG3 -0.08 -0.02 -0.22 -0.04 1.67 1.31 1fgvH1 ARG 38 HD2 -0.19 0.10 -0.22 -0.04 3.22 2.87 1fgvH1 ARG 38 HD3 -0.10 -0.03 -0.17 -0.04 3.22 2.88 1fgvH1 GLN 39 H -0.09 0.47 0.10 -0.55 8.47 8.40 1fgvH1 GLN 39 HA 0.05 0.34 0.83 -0.75 4.36 4.83 1fgvH1 GLN 39 HB2 0.21 -0.05 -0.22 -0.04 2.15 2.04 1fgvH1 GLN 39 HB3 0.14 -0.07 0.15 -0.04 2.02 2.20 1fgvH1 GLN 39 HG2 0.06 -0.06 -0.22 -0.04 2.40 2.14 1fgvH1 GLN 39 HG3 0.06 0.20 -0.25 -0.04 2.39 2.36 1fgvH1 GLN 39 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 1fgvH1 GLN 39 HE22 0.03 0.19 -0.01 -0.04 7.69 7.86 1fgvH1 ALA 40 H 0.01 0.18 0.03 -0.55 8.40 8.07 1fgvH1 ALA 40 HA -0.00 0.20 0.63 -0.75 4.34 4.41 1fgvH1 ALA 40 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1fgvH1 PRO 41 HA 0.02 -0.00 0.29 -0.51 4.44 4.24 1fgvH1 PRO 41 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 1fgvH1 PRO 41 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1fgvH1 PRO 41 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1fgvH1 PRO 41 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1fgvH1 PRO 41 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 1fgvH1 PRO 41 HD3 0.02 0.32 0.23 -0.04 3.65 4.18 1fgvH1 GLY 42 H 0.02 0.12 0.19 -0.55 8.43 8.21 1fgvH1 GLY 42 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 1fgvH1 GLY 42 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1fgvH1 LYS 43 H 0.02 0.50 -0.32 -0.55 8.42 8.07 1fgvH1 LYS 43 HA 0.02 0.12 0.80 -0.75 4.32 4.51 1fgvH1 LYS 43 HB2 0.03 0.08 0.04 -0.04 1.87 1.97 1fgvH1 LYS 43 HB3 0.03 -0.16 0.16 -0.04 1.79 1.78 1fgvH1 LYS 43 HG2 0.02 0.06 -0.20 -0.04 1.46 1.30 1fgvH1 LYS 43 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.37 1fgvH1 LYS 43 HD2 0.02 0.06 -0.43 -0.04 1.69 1.30 1fgvH1 LYS 43 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1fgvH1 LYS 43 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1fgvH1 LYS 43 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1fgvH1 GLY 44 H 0.03 0.07 0.08 -0.55 8.43 8.07 1fgvH1 GLY 44 HA2 0.03 0.17 0.74 -0.51 4.01 4.43 1fgvH1 GLY 44 HA3 0.04 -0.01 0.35 -0.51 4.01 3.88 1fgvH1 LEU 45 H 0.06 0.07 0.16 -0.55 8.37 8.11 1fgvH1 LEU 45 HA 0.11 0.28 0.56 -0.75 4.35 4.56 1fgvH1 LEU 45 HB2 0.11 -0.04 0.10 -0.04 1.64 1.77 1fgvH1 LEU 45 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.73 1fgvH1 LEU 45 HG 0.13 -0.01 -0.06 -0.04 1.64 1.66 1fgvH1 LEU 45 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1fgvH1 LEU 45 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.76 1fgvH1 GLU 46 H 0.14 0.49 0.36 -0.55 8.60 9.04 1fgvH1 GLU 46 HA 0.16 0.11 0.81 -0.75 4.29 4.62 1fgvH1 GLU 46 HB2 0.08 0.06 -0.14 -0.04 2.09 2.05 1fgvH1 GLU 46 HB3 0.08 -0.02 0.07 -0.04 1.99 2.07 1fgvH1 GLU 46 HG2 0.16 0.13 -0.12 -0.04 2.34 2.47 1fgvH1 GLU 46 HG3 0.11 -0.02 0.04 -0.04 2.34 2.44 1fgvH1 TRP 47 H 0.36 0.14 0.12 -0.55 7.97 8.04 1fgvH1 TRP 47 HA 0.11 0.11 0.84 -0.75 4.62 4.94 1fgvH1 TRP 47 HB2 0.11 0.02 0.04 -0.04 3.23 3.36 1fgvH1 TRP 47 HB3 0.08 -0.02 0.07 -0.04 3.23 3.32 1fgvH1 TRP 47 HD1 0.14 0.02 -0.07 -0.04 7.22 7.26 1fgvH1 TRP 47 HE1 0.40 0.02 -0.23 -0.04 10.20 10.35 1fgvH1 TRP 47 HE3 0.06 -0.04 -0.22 -0.04 7.59 7.35 1fgvH1 TRP 47 HZ2 0.02 -0.02 -0.27 -0.04 7.44 7.13 1fgvH1 TRP 47 HZ3 0.04 0.01 -0.48 -0.04 7.13 6.66 1fgvH1 TRP 47 HH2 -0.01 -0.08 -0.54 -0.04 7.19 6.51 1fgvH1 VAL 48 H -0.35 0.62 0.37 -0.55 8.24 8.34 1fgvH1 VAL 48 HA -0.24 0.12 0.92 -0.75 4.13 4.18 1fgvH1 VAL 48 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 1fgvH1 VAL 48 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.91 1fgvH1 VAL 48 HG23 0.10 0.01 -0.27 -0.04 0.95 0.74 1fgvH1 ALA 49 H -0.77 0.38 0.34 -0.55 8.40 7.80 1fgvH1 ALA 49 HA -0.78 0.25 0.93 -0.75 4.34 3.99 1fgvH1 ALA 49 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.30 1fgvH1 GLY 50 H -0.12 0.55 0.44 -0.55 8.43 8.75 1fgvH1 GLY 50 HA2 -0.19 0.25 1.00 -0.51 4.01 4.56 1fgvH1 GLY 50 HA3 0.08 -0.01 0.37 -0.51 4.01 3.94 1fgvH1 ILE 51 H -0.30 0.60 0.36 -0.55 8.25 8.36 1fgvH1 ILE 51 HA -0.08 0.36 0.90 -0.75 4.18 4.60 1fgvH1 ILE 51 HB -0.02 0.00 -0.22 -0.04 1.89 1.61 1fgvH1 ILE 51 HG12 -0.03 -0.07 -0.53 -0.04 1.49 0.82 1fgvH1 ILE 51 HG13 -0.02 0.17 -0.20 -0.04 1.21 1.12 1fgvH1 ILE 51 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.74 1fgvH1 ILE 51 HD13 0.06 0.01 -0.24 -0.04 0.88 0.67 1fgvH1 ASN 52 H -0.06 0.67 0.19 -0.55 8.53 8.79 1fgvH1 ASN 52 HA -0.08 0.16 0.84 -0.75 4.76 4.92 1fgvH1 ASN 52 HB2 -0.05 0.07 0.04 -0.04 2.88 2.89 1fgvH1 ASN 52 HB3 -0.04 -0.10 0.22 -0.04 2.79 2.84 1fgvH1 ASN 52 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 1fgvH1 ASN 52 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 1fgvH1 PRO 53 HA -0.03 0.06 0.39 -0.51 4.44 4.35 1fgvH1 PRO 53 HB2 -0.19 -0.01 -0.02 -0.04 2.28 2.02 1fgvH1 PRO 53 HB3 -0.18 -0.03 -0.00 -0.04 2.02 1.77 1fgvH1 PRO 53 HG2 -0.42 0.31 0.12 -0.04 2.03 1.99 1fgvH1 PRO 53 HG3 -0.30 -0.01 0.03 -0.04 2.03 1.71 1fgvH1 PRO 53 HD2 -0.10 0.13 0.02 -0.04 3.68 3.69 1fgvH1 PRO 53 HD3 -0.11 0.15 0.28 -0.04 3.65 3.92 1fgvH1 LYS 54 H -0.05 0.10 -0.24 -0.55 8.42 7.68 1fgvH1 LYS 54 HA -0.01 0.08 0.41 -0.75 4.32 4.04 1fgvH1 LYS 54 HB2 -0.03 -0.10 0.05 -0.04 1.87 1.76 1fgvH1 LYS 54 HB3 -0.02 0.01 -0.12 -0.04 1.79 1.63 1fgvH1 LYS 54 HG2 -0.04 0.39 0.11 -0.04 1.46 1.88 1fgvH1 LYS 54 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1fgvH1 LYS 54 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1fgvH1 LYS 54 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1fgvH1 LYS 54 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1fgvH1 LYS 54 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1fgvH1 ASN 55 H -0.01 0.03 -0.14 -0.55 8.53 7.86 1fgvH1 ASN 55 HA 0.00 0.28 0.90 -0.75 4.76 5.19 1fgvH1 ASN 55 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 1fgvH1 ASN 55 HB3 -0.00 0.04 -0.11 -0.04 2.79 2.67 1fgvH1 ASN 55 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1fgvH1 ASN 55 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 1fgvH1 GLY 56 H -0.00 0.24 -0.03 -0.55 8.43 8.09 1fgvH1 GLY 56 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1fgvH1 GLY 56 HA3 0.02 0.07 0.29 -0.51 4.01 3.89 1fgvH1 GLY 57 H -0.01 -0.05 -0.24 -0.55 8.43 7.58 1fgvH1 GLY 57 HA2 0.01 0.10 0.42 -0.51 4.01 4.03 1fgvH1 GLY 57 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.75 1fgvH1 THR 58 H 0.01 0.18 0.29 -0.55 8.28 8.21 1fgvH1 THR 58 HA -0.09 0.28 1.13 -0.75 4.39 4.96 1fgvH1 THR 58 HB -0.26 -0.00 0.18 -0.04 4.32 4.20 1fgvH1 THR 58 HG23 0.03 0.06 -0.06 -0.04 1.22 1.21 1fgvH1 SER 59 H -0.24 0.50 0.42 -0.55 8.46 8.59 1fgvH1 SER 59 HA 0.02 0.16 0.73 -0.75 4.49 4.64 1fgvH1 SER 59 HB2 0.32 0.01 -0.00 -0.04 3.95 4.24 1fgvH1 SER 59 HB3 0.09 0.08 -0.04 -0.04 3.93 4.02 1fgvH1 TYR 60 H 0.27 0.26 0.19 -0.55 8.29 8.47 1fgvH1 TYR 60 HA -0.24 0.24 1.15 -0.75 4.56 4.95 1fgvH1 TYR 60 HB2 0.01 -0.04 0.01 -0.04 3.06 3.00 1fgvH1 TYR 60 HB3 -0.08 0.08 -0.02 -0.04 2.98 2.92 1fgvH1 TYR 60 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.05 1fgvH1 TYR 60 HE2 0.04 -0.03 -0.15 -0.04 6.85 6.66 1fgvH1 ALA 61 H -0.21 0.70 0.29 -0.55 8.40 8.64 1fgvH1 ALA 61 HA 0.38 0.07 0.54 -0.75 4.34 4.57 1fgvH1 ALA 61 HB3 0.09 0.03 0.17 -0.04 1.41 1.65 1fgvH1 ASP 62 H 0.12 0.18 0.21 -0.55 8.40 8.36 1fgvH1 ASP 62 HA 0.04 0.10 0.35 -0.75 4.63 4.37 1fgvH1 ASP 62 HB2 0.06 -0.02 0.16 -0.04 2.71 2.86 1fgvH1 ASP 62 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 1fgvH1 SER 63 H 0.00 0.05 -0.25 -0.55 8.46 7.72 1fgvH1 SER 63 HA -0.05 0.13 0.53 -0.75 4.49 4.35 1fgvH1 SER 63 HB2 -0.07 0.05 -0.06 -0.04 3.95 3.84 1fgvH1 SER 63 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1fgvH1 VAL 64 H -0.14 0.31 -0.23 -0.55 8.24 7.62 1fgvH1 VAL 64 HA -0.50 0.22 0.77 -0.75 4.13 3.87 1fgvH1 VAL 64 HB -1.57 -0.05 0.05 -0.04 2.12 0.51 1fgvH1 VAL 64 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.20 1fgvH1 VAL 64 HG23 -0.16 -0.01 -0.08 -0.04 0.95 0.67 1fgvH1 LYS 65 H -0.10 0.19 -0.02 -0.55 8.42 7.94 1fgvH1 LYS 65 HA -0.25 -0.02 0.41 -0.75 4.32 3.70 1fgvH1 LYS 65 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 1fgvH1 LYS 65 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 1fgvH1 LYS 65 HG2 -0.03 0.22 0.15 -0.04 1.46 1.76 1fgvH1 LYS 65 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.36 1fgvH1 LYS 65 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1fgvH1 LYS 65 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 1fgvH1 LYS 65 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1fgvH1 LYS 65 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 1fgvH1 GLY 66 H -0.30 0.15 0.19 -0.55 8.43 7.92 1fgvH1 GLY 66 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 1fgvH1 GLY 66 HA3 -0.09 0.13 0.52 -0.51 4.01 4.07 1fgvH1 ARG 67 H -0.13 0.50 -0.38 -0.55 8.46 7.89 1fgvH1 ARG 67 HA 0.01 0.09 0.67 -0.75 4.34 4.35 1fgvH1 ARG 67 HB2 -0.05 0.00 0.03 -0.04 1.90 1.84 1fgvH1 ARG 67 HB3 0.14 0.20 -0.00 -0.04 1.80 2.09 1fgvH1 ARG 67 HG2 -0.01 -0.06 -0.14 -0.04 1.67 1.41 1fgvH1 ARG 67 HG3 -0.07 0.06 -0.15 -0.04 1.67 1.48 1fgvH1 ARG 67 HD2 0.03 0.20 -0.01 -0.04 3.22 3.40 1fgvH1 ARG 67 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.06 1fgvH1 PHE 68 H -0.05 0.38 0.15 -0.55 8.34 8.27 1fgvH1 PHE 68 HA -0.11 0.39 1.15 -0.75 4.62 5.29 1fgvH1 PHE 68 HB2 -0.07 -0.06 -0.00 -0.04 3.15 2.98 1fgvH1 PHE 68 HB3 -0.07 -0.02 -0.02 -0.04 3.06 2.90 1fgvH1 PHE 68 HD2 -0.08 -0.04 -0.39 -0.04 7.28 6.72 1fgvH1 PHE 68 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 1fgvH1 PHE 68 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.20 1fgvH1 THR 69 H 0.03 0.51 0.25 -0.55 8.28 8.52 1fgvH1 THR 69 HA 0.12 0.12 0.72 -0.75 4.39 4.60 1fgvH1 THR 69 HB 0.02 -0.08 0.05 -0.04 4.32 4.26 1fgvH1 THR 69 HG23 0.09 0.01 -0.13 -0.04 1.22 1.15 1fgvH1 ILE 70 H 0.42 0.16 0.10 -0.55 8.25 8.37 1fgvH1 ILE 70 HA 0.19 0.26 0.96 -0.75 4.18 4.83 1fgvH1 ILE 70 HB 0.18 -0.06 -0.03 -0.04 1.89 1.94 1fgvH1 ILE 70 HG12 0.19 0.01 -0.11 -0.04 1.49 1.54 1fgvH1 ILE 70 HG13 0.45 0.20 0.10 -0.04 1.21 1.92 1fgvH1 ILE 70 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 1fgvH1 ILE 70 HD13 0.16 -0.04 -0.33 -0.04 0.88 0.63 1fgvH1 SER 71 H 0.25 0.51 0.27 -0.55 8.46 8.95 1fgvH1 SER 71 HA 0.14 0.14 0.52 -0.75 4.49 4.54 1fgvH1 SER 71 HB2 0.14 -0.01 0.10 -0.04 3.95 4.14 1fgvH1 SER 71 HB3 0.12 0.08 -0.21 -0.04 3.93 3.88 1fgvH1 VAL 72 H 0.18 0.27 0.19 -0.55 8.24 8.34 1fgvH1 VAL 72 HA 0.19 0.35 0.84 -0.75 4.13 4.76 1fgvH1 VAL 72 HB 0.15 -0.04 -0.13 -0.04 2.12 2.06 1fgvH1 VAL 72 HG13 0.26 -0.02 -0.11 -0.04 0.97 1.06 1fgvH1 VAL 72 HG23 0.27 0.04 -0.15 -0.04 0.95 1.08 1fgvH1 ASP 73 H 0.04 0.77 0.23 -0.55 8.40 8.89 1fgvH1 ASP 73 HA 0.12 0.17 0.70 -0.75 4.63 4.87 1fgvH1 ASP 73 HB2 0.33 0.11 0.05 -0.04 2.71 3.16 1fgvH1 ASP 73 HB3 0.09 -0.05 0.20 -0.04 2.70 2.90 1fgvH1 LYS 74 H 0.09 0.25 -0.01 -0.55 8.42 8.19 1fgvH1 LYS 74 HA 0.03 0.09 0.34 -0.75 4.32 4.03 1fgvH1 LYS 74 HB2 0.08 0.01 0.08 -0.04 1.87 2.01 1fgvH1 LYS 74 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 1fgvH1 LYS 74 HG2 0.31 -0.00 -0.03 -0.04 1.46 1.69 1fgvH1 LYS 74 HG3 0.19 -0.02 -0.03 -0.04 1.46 1.55 1fgvH1 LYS 74 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 1fgvH1 LYS 74 HD3 0.10 -0.01 -0.00 -0.04 1.68 1.72 1fgvH1 LYS 74 HE2 0.07 0.15 0.05 -0.04 2.99 3.22 1fgvH1 LYS 74 HE3 0.09 -0.06 0.01 -0.04 2.99 2.99 1fgvH1 SER 75 H 0.00 0.07 -0.09 -0.55 8.46 7.90 1fgvH1 SER 75 HA -0.02 0.15 0.63 -0.75 4.49 4.50 1fgvH1 SER 75 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1fgvH1 SER 75 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 1fgvH1 LYS 76 H -0.06 0.03 -0.24 -0.55 8.42 7.59 1fgvH1 LYS 76 HA -0.09 0.24 0.87 -0.75 4.32 4.60 1fgvH1 LYS 76 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.82 1fgvH1 LYS 76 HB3 -0.06 0.03 0.10 -0.04 1.79 1.82 1fgvH1 LYS 76 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 1fgvH1 LYS 76 HG3 0.00 -0.06 -0.06 -0.04 1.46 1.30 1fgvH1 LYS 76 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.68 1fgvH1 LYS 76 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1fgvH1 LYS 76 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1fgvH1 LYS 76 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 1fgvH1 ASN 77 H -0.33 0.14 -0.32 -0.55 8.53 7.47 1fgvH1 ASN 77 HA -1.38 -0.04 0.32 -0.75 4.76 2.91 1fgvH1 ASN 77 HB2 -0.30 0.22 -0.04 -0.04 2.88 2.72 1fgvH1 ASN 77 HB3 -0.49 -0.06 0.25 -0.04 2.79 2.45 1fgvH1 ASN 77 HD21 -0.12 -0.05 0.02 -0.04 7.03 6.84 1fgvH1 ASN 77 HD22 -0.16 0.08 0.01 -0.04 7.74 7.63 1fgvH1 THR 78 H -0.40 0.26 -0.10 -0.55 8.28 7.49 1fgvH1 THR 78 HA -0.27 0.29 1.13 -0.75 4.39 4.78 1fgvH1 THR 78 HB -0.27 -0.13 0.01 -0.04 4.32 3.90 1fgvH1 THR 78 HG23 -0.48 0.01 -0.19 -0.04 1.22 0.51 1fgvH1 LEU 79 H -0.14 0.73 0.35 -0.55 8.37 8.76 1fgvH1 LEU 79 HA 0.07 0.16 0.92 -0.75 4.35 4.74 1fgvH1 LEU 79 HB2 0.10 -0.01 0.03 -0.04 1.64 1.73 1fgvH1 LEU 79 HB3 -0.05 0.02 0.17 -0.04 1.64 1.74 1fgvH1 LEU 79 HG 0.37 0.04 -0.31 -0.04 1.64 1.70 1fgvH1 LEU 79 HD13 0.13 0.04 -0.04 -0.04 0.93 1.02 1fgvH1 LEU 79 HD23 -0.56 -0.03 -0.15 -0.04 0.89 0.12 1fgvH1 TYR 80 H 0.27 0.69 0.37 -0.55 8.29 9.07 1fgvH1 TYR 80 HA 0.25 0.31 0.99 -0.75 4.56 5.36 1fgvH1 TYR 80 HB2 0.09 -0.08 -0.12 -0.04 3.06 2.91 1fgvH1 TYR 80 HB3 0.02 0.02 -0.06 -0.04 2.98 2.92 1fgvH1 TYR 80 HD2 0.06 0.06 -0.29 -0.04 7.15 6.94 1fgvH1 TYR 80 HE2 0.02 -0.03 -0.19 -0.04 6.85 6.61 1fgvH1 LEU 81 H -0.05 0.55 0.18 -0.55 8.37 8.50 1fgvH1 LEU 81 HA -0.13 0.25 0.78 -0.75 4.35 4.50 1fgvH1 LEU 81 HB2 -1.82 -0.01 -0.11 -0.04 1.64 -0.33 1fgvH1 LEU 81 HB3 -1.15 -0.09 0.08 -0.04 1.64 0.44 1fgvH1 LEU 81 HG -0.65 0.04 -0.34 -0.04 1.64 0.65 1fgvH1 LEU 81 HD13 -0.05 0.04 -0.15 -0.04 0.93 0.72 1fgvH1 LEU 81 HD23 -0.64 -0.01 -0.14 -0.04 0.89 0.05 1fgvH1 GLN 82 H -0.09 0.57 0.24 -0.55 8.47 8.63 1fgvH1 GLN 82 HA -0.20 0.13 0.85 -0.75 4.36 4.38 1fgvH1 GLN 82 HB2 -0.08 -0.03 0.05 -0.04 2.15 2.04 1fgvH1 GLN 82 HB3 -0.07 -0.02 0.18 -0.04 2.02 2.07 1fgvH1 GLN 82 HG2 -0.07 -0.01 -0.09 -0.04 2.40 2.19 1fgvH1 GLN 82 HG3 -0.11 0.06 -0.32 -0.04 2.39 1.98 1fgvH1 GLN 82 HE21 -0.10 -0.05 -0.14 -0.04 6.97 6.64 1fgvH1 GLN 82 HE22 -0.11 0.05 -0.19 -0.04 7.69 7.40 1fgvH1 MET 83 H -0.34 0.68 0.34 -0.55 8.47 8.60 1fgvH1 MET 83 HA -0.79 0.16 0.82 -0.75 4.52 3.96 1fgvH1 MET 83 HB2 -0.52 -0.12 0.16 -0.04 2.15 1.63 1fgvH1 MET 83 HB3 -0.98 0.05 -0.03 -0.04 2.03 1.03 1fgvH1 MET 83 HG2 -1.71 0.02 -0.28 -0.04 2.63 0.62 1fgvH1 MET 83 HG3 -0.77 0.05 -0.31 -0.04 2.56 1.49 1fgvH1 MET 83 HE3 -0.50 -0.00 -0.18 -0.04 2.10 1.38 1fgvH1 ASN 84 H 0.02 0.69 0.19 -0.55 8.53 8.88 1fgvH1 ASN 84 HA -0.06 0.12 1.01 -0.75 4.76 5.07 1fgvH1 ASN 84 HB2 0.00 0.15 0.11 -0.04 2.88 3.11 1fgvH1 ASN 84 HB3 -0.02 -0.07 0.11 -0.04 2.79 2.77 1fgvH1 ASN 84 HD21 -0.04 -0.07 -0.07 -0.04 7.03 6.81 1fgvH1 ASN 84 HD22 -0.03 0.07 -0.03 -0.04 7.74 7.71 1fgvH1 SER 85 H -0.01 0.17 0.07 -0.55 8.46 8.14 1fgvH1 SER 85 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1fgvH1 SER 85 HB2 0.02 0.07 -0.17 -0.04 3.95 3.83 1fgvH1 SER 85 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 1fgvH1 LEU 86 H -0.00 0.56 -0.34 -0.55 8.37 8.04 1fgvH1 LEU 86 HA 0.10 0.08 0.35 -0.75 4.35 4.13 1fgvH1 LEU 86 HB2 -0.02 0.02 -0.14 -0.04 1.64 1.46 1fgvH1 LEU 86 HB3 0.01 -0.04 -0.20 -0.04 1.64 1.37 1fgvH1 LEU 86 HG -0.08 0.11 -0.32 -0.04 1.64 1.32 1fgvH1 LEU 86 HD13 -0.11 -0.04 -0.34 -0.04 0.93 0.40 1fgvH1 LEU 86 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1fgvH1 ARG 87 H 0.07 0.24 0.18 -0.55 8.46 8.40 1fgvH1 ARG 87 HA 0.02 0.13 0.61 -0.75 4.34 4.35 1fgvH1 ARG 87 HB2 0.02 -0.15 0.14 -0.04 1.90 1.87 1fgvH1 ARG 87 HB3 0.02 0.14 0.10 -0.04 1.80 2.01 1fgvH1 ARG 87 HG2 0.04 -0.01 0.04 -0.04 1.67 1.71 1fgvH1 ARG 87 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.56 1fgvH1 ARG 87 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1fgvH1 ARG 87 HD3 0.02 0.27 -0.09 -0.04 3.22 3.38 1fgvH1 ALA 88 H 0.02 0.19 0.13 -0.55 8.40 8.19 1fgvH1 ALA 88 HA 0.03 0.18 0.41 -0.75 4.34 4.20 1fgvH1 ALA 88 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1fgvH1 GLU 89 H 0.03 0.06 -0.23 -0.55 8.60 7.91 1fgvH1 GLU 89 HA 0.03 0.11 0.46 -0.75 4.29 4.14 1fgvH1 GLU 89 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1fgvH1 GLU 89 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1fgvH1 GLU 89 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 1fgvH1 GLU 89 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1fgvH1 ASP 90 H 0.07 0.58 -0.39 -0.55 8.40 8.11 1fgvH1 ASP 90 HA 0.15 0.11 0.56 -0.75 4.63 4.70 1fgvH1 ASP 90 HB2 0.13 0.10 0.03 -0.04 2.71 2.94 1fgvH1 ASP 90 HB3 0.29 -0.04 0.04 -0.04 2.70 2.95 1fgvH1 THR 91 H 0.07 0.36 -0.17 -0.55 8.28 7.99 1fgvH1 THR 91 HA 0.11 0.20 0.63 -0.75 4.39 4.58 1fgvH1 THR 91 HB 0.04 0.03 0.18 -0.04 4.32 4.54 1fgvH1 THR 91 HG23 0.04 -0.00 0.01 -0.04 1.22 1.22 1fgvH1 ALA 92 H 0.14 0.51 0.44 -0.55 8.40 8.94 1fgvH1 ALA 92 HA -0.00 0.07 0.61 -0.75 4.34 4.26 1fgvH1 ALA 92 HB3 -0.23 -0.00 -0.40 -0.04 1.41 0.74 1fgvH1 VAL 93 H -0.05 0.58 0.22 -0.55 8.24 8.45 1fgvH1 VAL 93 HA -0.01 0.15 0.84 -0.75 4.13 4.36 1fgvH1 VAL 93 HB -0.10 0.02 0.15 -0.04 2.12 2.15 1fgvH1 VAL 93 HG13 -0.47 0.00 -0.24 -0.04 0.97 0.22 1fgvH1 VAL 93 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1fgvH1 TYR 94 H 0.18 0.72 0.30 -0.55 8.29 8.94 1fgvH1 TYR 94 HA 0.13 0.22 0.93 -0.75 4.56 5.09 1fgvH1 TYR 94 HB2 0.02 0.01 0.11 -0.04 3.06 3.16 1fgvH1 TYR 94 HB3 0.21 -0.02 -0.04 -0.04 2.98 3.09 1fgvH1 TYR 94 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 1fgvH1 TYR 94 HE2 0.09 0.05 -0.07 -0.04 6.85 6.88 1fgvH1 TYR 95 H 0.42 0.85 0.37 -0.55 8.29 9.38 1fgvH1 TYR 95 HA 0.25 0.05 0.91 -0.75 4.56 5.01 1fgvH1 TYR 95 HB2 0.33 -0.06 0.03 -0.04 3.06 3.33 1fgvH1 TYR 95 HB3 0.40 0.10 -0.02 -0.04 2.98 3.42 1fgvH1 TYR 95 HD2 0.22 0.03 -0.23 -0.04 7.15 7.13 1fgvH1 TYR 95 HE2 0.05 0.09 -0.24 -0.04 6.85 6.71 1fgvH1 CYS 96 H -0.01 0.04 0.14 -0.55 8.50 8.12 1fgvH1 CYS 96 HA -0.67 0.38 1.08 -0.75 4.58 4.61 1fgvH1 CYS 96 HB2 -0.72 0.04 0.06 -0.04 2.97 2.31 1fgvH1 CYS 96 HB3 -1.79 0.01 -0.00 -0.04 2.97 1.14 1fgvH1 ALA 97 H -0.33 0.44 0.33 -0.55 8.40 8.30 1fgvH1 ALA 97 HA -0.32 0.17 0.73 -0.75 4.34 4.16 1fgvH1 ALA 97 HB3 -1.23 0.00 -0.09 -0.04 1.41 0.05 1fgvH1 ARG 98 H -0.15 0.58 0.32 -0.55 8.46 8.66 1fgvH1 ARG 98 HA 0.05 0.21 0.91 -0.75 4.34 4.76 1fgvH1 ARG 98 HB2 -0.18 0.00 -0.01 -0.04 1.90 1.67 1fgvH1 ARG 98 HB3 -0.20 -0.13 0.09 -0.04 1.80 1.52 1fgvH1 ARG 98 HG2 -0.15 0.05 -0.31 -0.04 1.67 1.22 1fgvH1 ARG 98 HG3 -0.12 0.10 -0.03 -0.04 1.67 1.58 1fgvH1 ARG 98 HD2 -1.40 0.02 -0.12 -0.04 3.22 1.67 1fgvH1 ARG 98 HD3 -0.85 -0.01 -0.11 -0.04 3.22 2.21 1fgvH1 TRP 99 H 0.30 0.65 0.27 -0.55 7.97 8.65 1fgvH1 TRP 99 HA -0.29 0.17 0.76 -0.75 4.62 4.51 1fgvH1 TRP 99 HB2 -0.12 -0.03 -0.13 -0.04 3.23 2.91 1fgvH1 TRP 99 HB3 0.06 -0.03 0.06 -0.04 3.23 3.28 1fgvH1 TRP 99 HD1 -0.09 -0.19 -0.37 -0.04 7.22 6.53 1fgvH1 TRP 99 HE1 -0.14 0.01 -0.06 -0.04 10.20 9.97 1fgvH1 TRP 99 HE3 -2.10 -0.04 -0.30 -0.04 7.59 5.11 1fgvH1 TRP 99 HZ2 -0.18 0.01 -0.04 -0.04 7.44 7.19 1fgvH1 TRP 99 HZ3 -0.71 -0.02 -0.19 -0.04 7.13 6.17 1fgvH1 TRP 99 HH2 -0.25 0.04 -0.12 -0.04 7.19 6.82 1fgvH1 ARG 100 H -0.72 0.73 0.39 -0.55 8.46 8.31 1fgvH1 ARG 100 HA -0.07 0.03 0.74 -0.75 4.34 4.30 1fgvH1 ARG 100 HB2 -0.52 -0.02 0.08 -0.04 1.90 1.41 1fgvH1 ARG 100 HB3 -1.37 0.07 0.24 -0.04 1.80 0.70 1fgvH1 ARG 100 HG2 -0.60 0.08 -0.01 -0.04 1.67 1.10 1fgvH1 ARG 100 HG3 -0.36 -0.04 -0.34 -0.04 1.67 0.90 1fgvH1 ARG 100 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 1fgvH1 ARG 100 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1fgvH1 GLY 101 H -0.11 0.19 0.22 -0.55 8.43 8.18 1fgvH1 GLY 101 HA2 -0.09 0.04 0.43 -0.51 4.01 3.89 1fgvH1 GLY 101 HA3 -0.14 0.06 0.30 -0.51 4.01 3.72 1fgvH1 LEU 102 H 0.01 0.14 0.08 -0.55 8.37 8.05 1fgvH1 LEU 102 HA 0.31 0.24 0.47 -0.75 4.35 4.61 1fgvH1 LEU 102 HB2 0.03 0.02 0.09 -0.04 1.64 1.73 1fgvH1 LEU 102 HB3 0.06 0.05 0.03 -0.04 1.64 1.74 1fgvH1 LEU 102 HG 0.15 -0.07 -0.25 -0.04 1.64 1.43 1fgvH1 LEU 102 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1fgvH1 LEU 102 HD23 0.06 0.02 -0.10 -0.04 0.89 0.83 1fgvH1 ASP 107 HA -0.03 -0.01 0.16 -0.75 4.63 4.00 1fgvH1 ASP 107 HB2 -0.04 0.01 0.11 -0.04 2.71 2.74 1fgvH1 ASP 107 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.67 1fgvH1 VAL 108 H -0.02 0.07 0.03 -0.55 8.24 7.77 1fgvH1 VAL 108 HA 0.05 0.08 0.61 -0.75 4.13 4.12 1fgvH1 VAL 108 HB -0.04 0.04 0.31 -0.04 2.12 2.39 1fgvH1 VAL 108 HG13 -0.13 0.01 -0.03 -0.04 0.97 0.78 1fgvH1 VAL 108 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.67 1fgvH1 ARG 109 H -0.52 0.54 0.26 -0.55 8.46 8.20 1fgvH1 ARG 109 HA -1.17 0.11 0.35 -0.75 4.34 2.87 1fgvH1 ARG 109 HB2 -0.11 0.18 0.22 -0.04 1.90 2.14 1fgvH1 ARG 109 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.82 1fgvH1 ARG 109 HG2 -0.00 0.00 -0.13 -0.04 1.67 1.50 1fgvH1 ARG 109 HG3 -0.03 -0.01 -0.47 -0.04 1.67 1.12 1fgvH1 ARG 109 HD2 0.06 -0.02 -0.03 -0.04 3.22 3.19 1fgvH1 ARG 109 HD3 0.15 -0.02 -0.01 -0.04 3.22 3.30 1fgvH1 TYR 110 H -1.31 0.33 0.21 -0.55 8.29 6.97 1fgvH1 TYR 110 HA -0.71 0.12 0.57 -0.75 4.56 3.79 1fgvH1 TYR 110 HB2 -0.16 0.00 0.00 -0.04 3.06 2.86 1fgvH1 TYR 110 HB3 -0.27 0.14 -0.25 -0.04 2.98 2.56 1fgvH1 TYR 110 HD2 -0.19 0.10 -0.55 -0.04 7.15 6.46 1fgvH1 TYR 110 HE2 -0.11 0.15 0.02 -0.04 6.85 6.87 1fgvH1 PHE 111 H 0.13 0.19 0.09 -0.55 8.34 8.20 1fgvH1 PHE 111 HA -0.12 0.21 0.73 -0.75 4.62 4.70 1fgvH1 PHE 111 HB2 0.18 -0.01 0.10 -0.04 3.15 3.39 1fgvH1 PHE 111 HB3 -0.46 0.02 -0.09 -0.04 3.06 2.48 1fgvH1 PHE 111 HD2 0.06 0.04 -0.27 -0.04 7.28 7.07 1fgvH1 PHE 111 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.17 1fgvH1 PHE 111 HZ -0.15 -0.02 -0.16 -0.04 7.32 6.95 1fgvH1 ASP 112 H -0.08 0.38 0.28 -0.55 8.40 8.43 1fgvH1 ASP 112 HA 0.24 0.27 1.04 -0.75 4.63 5.43 1fgvH1 ASP 112 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1fgvH1 ASP 112 HB3 -0.11 0.00 -0.06 -0.04 2.70 2.49 1fgvH1 VAL 113 H -0.06 0.19 0.16 -0.55 8.24 7.99 1fgvH1 VAL 113 HA 0.12 0.25 0.85 -0.75 4.13 4.59 1fgvH1 VAL 113 HB -0.11 -0.13 -0.01 -0.04 2.12 1.83 1fgvH1 VAL 113 HG13 0.02 0.03 -0.18 -0.04 0.97 0.80 1fgvH1 VAL 113 HG23 -0.10 0.01 -0.22 -0.04 0.95 0.60 1fgvH1 TRP 114 H 0.29 0.29 0.15 -0.55 7.97 8.16 1fgvH1 TRP 114 HA -0.03 0.15 1.00 -0.75 4.62 4.99 1fgvH1 TRP 114 HB2 -0.05 -0.00 0.07 -0.04 3.23 3.21 1fgvH1 TRP 114 HB3 -0.10 0.14 0.06 -0.04 3.23 3.29 1fgvH1 TRP 114 HD1 0.00 -0.01 -0.33 -0.04 7.22 6.84 1fgvH1 TRP 114 HE1 0.07 0.09 -0.15 -0.04 10.20 10.16 1fgvH1 TRP 114 HE3 -0.35 0.05 -0.07 -0.04 7.59 7.18 1fgvH1 TRP 114 HZ2 -0.06 -0.01 -0.08 -0.04 7.44 7.25 1fgvH1 TRP 114 HZ3 -0.26 -0.03 -0.13 -0.04 7.13 6.66 1fgvH1 TRP 114 HH2 -0.21 -0.04 -0.11 -0.04 7.19 6.79 1fgvH1 GLY 115 H 0.15 0.52 0.24 -0.55 8.43 8.79 1fgvH1 GLY 115 HA2 0.12 0.29 0.60 -0.51 4.01 4.51 1fgvH1 GLY 115 HA3 0.13 -0.13 0.30 -0.51 4.01 3.80 1fgvH1 GLN 116 H 0.14 0.09 0.22 -0.55 8.47 8.38 1fgvH1 GLN 116 HA 0.21 0.17 0.45 -0.75 4.36 4.44 1fgvH1 GLN 116 HB2 0.10 0.01 0.20 -0.04 2.15 2.42 1fgvH1 GLN 116 HB3 0.10 0.00 0.19 -0.04 2.02 2.26 1fgvH1 GLN 116 HG2 0.08 0.19 -0.05 -0.04 2.40 2.57 1fgvH1 GLN 116 HG3 0.06 -0.02 0.10 -0.04 2.39 2.49 1fgvH1 GLN 116 HE21 0.07 0.38 0.23 -0.04 6.97 7.61 1fgvH1 GLN 116 HE22 0.06 0.01 0.09 -0.04 7.69 7.80 1fgvH1 GLY 117 H 0.20 -0.13 -0.29 -0.55 8.43 7.67 1fgvH1 GLY 117 HA2 -0.26 0.21 0.35 -0.51 4.01 3.80 1fgvH1 GLY 117 HA3 -0.30 0.12 0.60 -0.51 4.01 3.92 1fgvH1 THR 118 H -0.01 0.55 0.30 -0.55 8.28 8.58 1fgvH1 THR 118 HA 0.02 0.15 0.60 -0.75 4.39 4.40 1fgvH1 THR 118 HB 0.08 -0.06 -0.18 -0.04 4.32 4.12 1fgvH1 THR 118 HG23 0.07 -0.00 -0.19 -0.04 1.22 1.06 1fgvH1 LEU 119 H 0.01 0.16 0.14 -0.55 8.37 8.15 1fgvH1 LEU 119 HA 0.05 0.19 0.82 -0.75 4.35 4.66 1fgvH1 LEU 119 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 1fgvH1 LEU 119 HB3 0.01 -0.03 0.14 -0.04 1.64 1.72 1fgvH1 LEU 119 HG 0.02 -0.01 -0.35 -0.04 1.64 1.26 1fgvH1 LEU 119 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 1fgvH1 LEU 119 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1fgvH1 VAL 120 H 0.13 0.72 0.41 -0.55 8.24 8.94 1fgvH1 VAL 120 HA -0.02 0.14 0.94 -0.75 4.13 4.43 1fgvH1 VAL 120 HB 0.12 0.08 0.17 -0.04 2.12 2.46 1fgvH1 VAL 120 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.58 1fgvH1 VAL 120 HG23 -0.26 -0.03 -0.19 -0.04 0.95 0.44 1fgvH1 THR 121 H -0.00 0.63 0.30 -0.55 8.28 8.65 1fgvH1 THR 121 HA 0.03 0.16 1.01 -0.75 4.39 4.85 1fgvH1 THR 121 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1fgvH1 THR 121 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1fgvH1 VAL 122 H 0.03 0.22 0.04 -0.55 8.24 7.98 1fgvH1 VAL 122 HA 0.00 0.35 0.93 -0.75 4.13 4.66 1fgvH1 VAL 122 HB 0.03 -0.04 -0.18 -0.04 2.12 1.89 1fgvH1 VAL 122 HG13 0.01 -0.02 -0.62 -0.04 0.97 0.30 1fgvH1 VAL 122 HG23 0.02 0.00 -0.39 -0.04 0.95 0.54 1fgvH1 SER 123 H 0.00 0.63 0.17 -0.55 8.46 8.72 1fgvH1 SER 123 HA 0.01 0.05 0.42 -0.75 4.49 4.21 1fgvH1 SER 123 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1fgvH1 SER 123 HB3 0.01 0.11 -0.10 -0.04 3.93 3.91 1fgvH1 SER 124 H 0.00 0.17 0.05 -0.55 8.46 8.14 1fgvH1 SER 124 HA -0.00 0.22 0.53 -0.75 4.49 4.49 1fgvH1 SER 124 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 1fgvH1 SER 124 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02