============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 9 0.900 -13.912 16.295 -15.800 -99.200 -91.000 PHE 10 1.000 -15.459 7.954 -15.433 -99.200 -91.000 TYR 19 0.840 -12.357 -2.605 0.894 -99.200 -91.000 PHE 24 1.000 -11.989 -1.701 -5.657 -99.200 -91.000 TYR 25 0.840 -22.395 -1.228 -2.662 -99.200 -91.000 PHE 26 1.000 -17.328 2.415 -8.330 -99.200 -91.000 HIS 31 0.900 -21.124 -8.707 -8.514 -99.200 -91.000 PHE 37 1.000 -10.684 4.889 -7.209 -99.200 -91.000 TRP 43 1.040 -10.126 6.592 -17.234 -99.200 -91.000 TRP6 43 1.020 -11.808 6.960 -18.845 -99.200 -91.000 TRP 45 1.040 -5.598 -2.509 -14.658 -99.200 -91.000 TRP6 45 1.020 -4.242 -3.098 -12.821 -99.200 -91.000 TYR 56 0.840 3.072 -4.623 -24.184 -99.200 -91.000 PHE 62 1.000 4.663 1.136 -17.663 -99.200 -91.000 TRP 80 1.040 1.726 -8.441 -5.675 -99.200 -91.000 TRP6 80 1.020 2.187 -6.527 -6.976 -99.200 -91.000 TYR 109 0.840 -6.492 8.523 -5.263 -99.200 -91.000 HIS 130 0.900 -9.920 -16.508 2.991 -99.200 -91.000 HIS 131 0.900 -10.305 -23.552 -0.559 -99.200 -91.000 HIS 132 0.900 -17.949 -19.883 -0.478 -99.200 -91.000 HIS 133 0.900 -17.635 -28.480 2.242 -99.200 -91.000 HIS 134 0.900 -24.360 -24.836 5.485 -99.200 -91.000 HIS 135 0.900 -23.111 -17.626 4.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvtA13 MET 1 HA -0.01 -0.05 0.16 -0.75 4.52 3.86 2fvtA13 MET 1 HB2 -0.01 0.01 -0.13 -0.04 2.15 1.98 2fvtA13 MET 1 HB3 -0.01 -0.09 -0.11 -0.04 2.03 1.78 2fvtA13 MET 1 HG2 -0.01 0.04 -0.00 -0.04 2.63 2.62 2fvtA13 MET 1 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.49 2fvtA13 MET 1 HE3 -0.00 0.01 0.00 -0.04 2.10 2.06 2fvtA13 ALA 2 H -0.01 0.10 0.02 -0.55 8.40 7.96 2fvtA13 ALA 2 HA -0.02 0.09 0.18 -0.75 4.34 3.84 2fvtA13 ALA 2 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 2fvtA13 GLN 3 H -0.01 0.09 -0.12 -0.55 8.47 7.89 2fvtA13 GLN 3 HA -0.01 0.16 0.48 -0.75 4.36 4.24 2fvtA13 GLN 3 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.13 2fvtA13 GLN 3 HB3 -0.00 0.00 0.16 -0.04 2.02 2.14 2fvtA13 GLN 3 HG2 -0.00 0.04 0.07 -0.04 2.40 2.46 2fvtA13 GLN 3 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 2fvtA13 GLN 3 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 2fvtA13 GLN 3 HE22 -0.00 0.01 0.00 -0.04 7.69 7.67 2fvtA13 ARG 4 H -0.01 0.40 -0.26 -0.55 8.46 8.04 2fvtA13 ARG 4 HA -0.00 0.00 0.22 -0.75 4.34 3.81 2fvtA13 ARG 4 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 2fvtA13 ARG 4 HB3 -0.00 0.26 0.24 -0.04 1.80 2.25 2fvtA13 ARG 4 HG2 -0.00 -0.10 -0.41 -0.04 1.67 1.12 2fvtA13 ARG 4 HG3 -0.00 0.09 -0.33 -0.04 1.67 1.39 2fvtA13 ARG 4 HD2 -0.00 -0.04 -0.13 -0.04 3.22 3.01 2fvtA13 ARG 4 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.08 2fvtA13 SER 5 H -0.01 0.51 -0.04 -0.55 8.46 8.37 2fvtA13 SER 5 HA -0.01 0.08 0.55 -0.75 4.49 4.35 2fvtA13 SER 5 HB2 -0.02 -0.08 0.14 -0.04 3.95 3.95 2fvtA13 SER 5 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 2fvtA13 GLU 6 H -0.02 0.15 -0.05 -0.55 8.60 8.14 2fvtA13 GLU 6 HA -0.04 0.13 0.94 -0.75 4.29 4.56 2fvtA13 GLU 6 HB2 -0.02 0.16 0.17 -0.04 2.09 2.35 2fvtA13 GLU 6 HB3 -0.03 -0.02 0.22 -0.04 1.99 2.13 2fvtA13 GLU 6 HG2 -0.04 0.02 -0.14 -0.04 2.34 2.14 2fvtA13 GLU 6 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 2fvtA13 ILE 7 H -0.08 0.20 0.00 -0.55 8.25 7.82 2fvtA13 ILE 7 HA -0.16 0.05 0.37 -0.75 4.18 3.68 2fvtA13 ILE 7 HB -0.11 0.17 0.20 -0.04 1.89 2.11 2fvtA13 ILE 7 HG12 -0.11 0.02 0.02 -0.04 1.49 1.37 2fvtA13 ILE 7 HG13 -0.08 -0.09 -0.27 -0.04 1.21 0.72 2fvtA13 ILE 7 HG23 -0.23 -0.00 -0.07 -0.04 0.93 0.59 2fvtA13 ILE 7 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 2fvtA13 PRO 8 HA -0.01 0.11 0.41 -0.51 4.44 4.45 2fvtA13 PRO 8 HB2 0.04 0.03 -0.07 -0.04 2.28 2.24 2fvtA13 PRO 8 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 2fvtA13 PRO 8 HG2 -0.14 0.05 0.02 -0.04 2.03 1.92 2fvtA13 PRO 8 HG3 -0.06 0.05 -0.06 -0.04 2.03 1.91 2fvtA13 PRO 8 HD2 -0.38 0.14 0.15 -0.04 3.68 3.56 2fvtA13 PRO 8 HD3 -0.15 0.03 0.09 -0.04 3.65 3.58 2fvtA13 HIS 9 H -0.33 0.21 -0.16 -0.55 8.41 7.59 2fvtA13 HIS 9 HA -0.03 0.06 0.38 -0.75 4.63 4.29 2fvtA13 HIS 9 HB2 0.06 -0.06 0.05 -0.04 3.26 3.27 2fvtA13 HIS 9 HB3 0.07 0.17 -0.07 -0.04 3.20 3.32 2fvtA13 HIS 9 HD2 0.03 0.04 -0.28 -0.04 6.97 6.71 2fvtA13 HIS 9 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2fvtA13 PHE 10 H 0.22 0.06 0.13 -0.55 8.34 8.20 2fvtA13 PHE 10 HA -0.11 0.13 0.57 -0.75 4.62 4.46 2fvtA13 PHE 10 HB2 -0.23 -0.10 0.32 -0.04 3.15 3.10 2fvtA13 PHE 10 HB3 -0.16 0.05 0.09 -0.04 3.06 3.00 2fvtA13 PHE 10 HD2 -0.44 -0.03 0.09 -0.04 7.28 6.87 2fvtA13 PHE 10 HE2 -1.03 -0.03 0.02 -0.04 7.38 6.30 2fvtA13 PHE 10 HZ -0.29 -0.06 0.06 -0.04 7.32 6.99 2fvtA13 PRO 11 HA 0.05 0.10 0.25 -0.51 4.44 4.34 2fvtA13 PRO 11 HB2 0.04 0.02 0.20 -0.04 2.28 2.50 2fvtA13 PRO 11 HB3 0.00 0.03 0.15 -0.04 2.02 2.16 2fvtA13 PRO 11 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2fvtA13 PRO 11 HG3 -0.05 0.06 0.12 -0.04 2.03 2.12 2fvtA13 PRO 11 HD2 0.11 0.07 0.09 -0.04 3.68 3.91 2fvtA13 PRO 11 HD3 -0.06 0.11 0.28 -0.04 3.65 3.93 2fvtA13 ARG 12 H 0.17 0.89 0.12 -0.55 8.46 9.08 2fvtA13 ARG 12 HA 0.06 0.17 0.34 -0.75 4.34 4.16 2fvtA13 ARG 12 HB2 0.08 0.01 -0.04 -0.04 1.90 1.91 2fvtA13 ARG 12 HB3 0.06 0.08 0.00 -0.04 1.80 1.89 2fvtA13 ARG 12 HG2 0.03 -0.09 -0.14 -0.04 1.67 1.42 2fvtA13 ARG 12 HG3 0.02 0.06 -0.05 -0.04 1.67 1.66 2fvtA13 ARG 12 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2fvtA13 ARG 12 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 2fvtA13 THR 13 H 0.04 0.19 -0.13 -0.55 8.28 7.83 2fvtA13 THR 13 HA 0.08 0.16 0.84 -0.75 4.39 4.72 2fvtA13 THR 13 HB -0.04 -0.03 0.04 -0.04 4.32 4.26 2fvtA13 THR 13 HG23 0.12 -0.00 -0.19 -0.04 1.22 1.11 2fvtA13 ALA 14 H 0.08 0.15 0.08 -0.55 8.40 8.16 2fvtA13 ALA 14 HA 0.26 0.22 0.75 -0.75 4.34 4.81 2fvtA13 ALA 14 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 2fvtA13 ALA 15 H 0.06 -0.01 0.09 -0.55 8.40 7.99 2fvtA13 ALA 15 HA 0.02 0.15 0.76 -0.75 4.34 4.52 2fvtA13 ALA 15 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2fvtA13 ILE 16 H -0.02 0.24 0.07 -0.55 8.25 7.99 2fvtA13 ILE 16 HA 0.03 0.01 0.41 -0.75 4.18 3.88 2fvtA13 ILE 16 HB -0.08 0.01 0.03 -0.04 1.89 1.80 2fvtA13 ILE 16 HG12 -0.97 0.00 -0.17 -0.04 1.49 0.31 2fvtA13 ILE 16 HG13 -0.25 0.15 -0.08 -0.04 1.21 0.99 2fvtA13 ILE 16 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 2fvtA13 ILE 16 HD13 -0.65 -0.02 -0.04 -0.04 0.88 0.13 2fvtA13 ASP 17 H 0.14 0.07 0.14 -0.55 8.40 8.20 2fvtA13 ASP 17 HA 0.10 0.11 0.33 -0.75 4.63 4.41 2fvtA13 ASP 17 HB2 0.15 0.04 0.21 -0.04 2.71 3.08 2fvtA13 ASP 17 HB3 0.23 -0.05 0.41 -0.04 2.70 3.25 2fvtA13 ALA 18 H 0.28 0.18 0.17 -0.55 8.40 8.48 2fvtA13 ALA 18 HA 0.25 0.12 0.49 -0.75 4.34 4.45 2fvtA13 ALA 18 HB3 0.20 0.06 0.03 -0.04 1.41 1.65 2fvtA13 TYR 19 H 0.01 0.31 0.22 -0.55 8.29 8.28 2fvtA13 TYR 19 HA 0.21 -0.09 0.73 -0.75 4.56 4.65 2fvtA13 TYR 19 HB2 -0.23 0.07 0.06 -0.04 3.06 2.92 2fvtA13 TYR 19 HB3 0.28 0.04 -0.15 -0.04 2.98 3.10 2fvtA13 TYR 19 HD2 -0.00 0.04 -0.16 -0.04 7.15 6.99 2fvtA13 TYR 19 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.77 2fvtA13 GLY 20 H 0.06 0.74 0.27 -0.55 8.43 8.95 2fvtA13 GLY 20 HA2 -0.17 0.21 0.81 -0.51 4.01 4.35 2fvtA13 GLY 20 HA3 -0.09 -0.04 0.34 -0.51 4.01 3.72 2fvtA13 LYS 21 H -0.09 0.16 0.18 -0.55 8.42 8.11 2fvtA13 LYS 21 HA -0.06 0.20 0.72 -0.75 4.32 4.42 2fvtA13 LYS 21 HB2 -0.07 0.06 0.11 -0.04 1.87 1.94 2fvtA13 LYS 21 HB3 -0.08 -0.01 0.11 -0.04 1.79 1.78 2fvtA13 LYS 21 HG2 -0.09 0.05 -0.27 -0.04 1.46 1.11 2fvtA13 LYS 21 HG3 -0.08 0.04 -0.01 -0.04 1.46 1.37 2fvtA13 LYS 21 HD2 -0.08 0.03 0.07 -0.04 1.69 1.67 2fvtA13 LYS 21 HD3 -0.10 -0.24 0.17 -0.04 1.68 1.47 2fvtA13 LYS 21 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 2fvtA13 LYS 21 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.85 2fvtA13 GLY 22 H -0.11 0.00 -0.11 -0.55 8.43 7.66 2fvtA13 GLY 22 HA2 -0.17 0.24 0.77 -0.51 4.01 4.34 2fvtA13 GLY 22 HA3 -0.29 0.00 0.34 -0.51 4.01 3.55 2fvtA13 GLY 23 H -0.11 0.25 -0.68 -0.55 8.43 7.34 2fvtA13 GLY 23 HA2 -0.13 0.05 0.18 -0.51 4.01 3.60 2fvtA13 GLY 23 HA3 0.01 0.09 0.51 -0.51 4.01 4.12 2fvtA13 PHE 24 H 0.28 0.81 0.25 -0.55 8.34 9.12 2fvtA13 PHE 24 HA 0.28 -0.02 0.76 -0.75 4.62 4.89 2fvtA13 PHE 24 HB2 0.29 0.01 0.04 -0.04 3.15 3.44 2fvtA13 PHE 24 HB3 0.31 0.05 0.04 -0.04 3.06 3.42 2fvtA13 PHE 24 HD2 0.14 0.14 -0.17 -0.04 7.28 7.35 2fvtA13 PHE 24 HE2 -0.03 0.06 -0.22 -0.04 7.38 7.15 2fvtA13 PHE 24 HZ -0.02 -0.05 -0.53 -0.04 7.32 6.68 2fvtA13 TYR 25 H 0.55 0.59 0.10 -0.55 8.29 8.98 2fvtA13 TYR 25 HA 0.17 0.40 0.87 -0.75 4.56 5.25 2fvtA13 TYR 25 HB2 0.10 -0.01 -0.30 -0.04 3.06 2.81 2fvtA13 TYR 25 HB3 0.12 -0.06 -0.15 -0.04 2.98 2.85 2fvtA13 TYR 25 HD2 0.06 -0.00 -0.17 -0.04 7.15 7.00 2fvtA13 TYR 25 HE2 0.02 0.05 -0.14 -0.04 6.85 6.73 2fvtA13 PHE 26 H -0.21 0.80 0.15 -0.55 8.34 8.52 2fvtA13 PHE 26 HA -0.06 0.09 1.08 -0.75 4.62 4.98 2fvtA13 PHE 26 HB2 0.03 0.05 0.07 -0.04 3.15 3.26 2fvtA13 PHE 26 HB3 0.10 -0.02 -0.06 -0.04 3.06 3.05 2fvtA13 PHE 26 HD2 0.07 -0.03 -0.15 -0.04 7.28 7.13 2fvtA13 PHE 26 HE2 0.01 0.01 -0.11 -0.04 7.38 7.26 2fvtA13 PHE 26 HZ -0.05 0.02 -0.08 -0.04 7.32 7.17 2fvtA13 ALA 27 H -0.08 0.21 0.14 -0.55 8.40 8.13 2fvtA13 ALA 27 HA -0.08 0.07 0.32 -0.75 4.34 3.91 2fvtA13 ALA 27 HB3 -0.02 0.07 -0.00 -0.04 1.41 1.41 2fvtA13 GLY 28 H -0.52 -0.00 -0.68 -0.55 8.43 6.68 2fvtA13 GLY 28 HA2 -0.27 -0.02 0.19 -0.51 4.01 3.41 2fvtA13 GLY 28 HA3 -0.16 0.25 0.83 -0.51 4.01 4.41 2fvtA13 MET 29 H -0.52 0.54 -0.20 -0.55 8.47 7.74 2fvtA13 MET 29 HA -0.21 0.12 0.70 -0.75 4.52 4.39 2fvtA13 MET 29 HB2 -1.63 0.04 0.16 -0.04 2.15 0.69 2fvtA13 MET 29 HB3 -0.47 0.01 0.00 -0.04 2.03 1.53 2fvtA13 MET 29 HG2 -0.21 0.01 -0.04 -0.04 2.63 2.35 2fvtA13 MET 29 HG3 -0.36 0.04 -0.07 -0.04 2.56 2.13 2fvtA13 MET 29 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 2fvtA13 SER 30 H 0.00 0.23 0.21 -0.55 8.46 8.35 2fvtA13 SER 30 HA 0.25 0.46 1.02 -0.75 4.49 5.47 2fvtA13 SER 30 HB2 0.46 -0.01 -0.25 -0.04 3.95 4.10 2fvtA13 SER 30 HB3 0.27 0.03 -0.02 -0.04 3.93 4.17 2fvtA13 HIS 31 H 0.20 0.24 0.11 -0.55 8.41 8.42 2fvtA13 HIS 31 HA 0.08 0.51 0.45 -0.75 4.63 4.91 2fvtA13 HIS 31 HB2 0.06 0.16 -0.14 -0.04 3.26 3.30 2fvtA13 HIS 31 HB3 0.05 -0.05 0.25 -0.04 3.20 3.41 2fvtA13 HIS 31 HD2 0.06 -0.09 -0.10 -0.04 6.97 6.79 2fvtA13 HIS 31 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2fvtA13 GLN 32 H 0.27 0.18 -0.29 -0.55 8.47 8.08 2fvtA13 GLN 32 HA 0.20 0.17 0.86 -0.75 4.36 4.83 2fvtA13 GLN 32 HB2 0.32 0.10 -0.12 -0.04 2.15 2.41 2fvtA13 GLN 32 HB3 0.51 -0.07 0.02 -0.04 2.02 2.43 2fvtA13 GLN 32 HG2 0.25 0.01 -0.11 -0.04 2.40 2.50 2fvtA13 GLN 32 HG3 0.27 -0.04 -0.32 -0.04 2.39 2.27 2fvtA13 GLN 32 HE21 0.15 0.58 0.27 -0.04 6.97 7.92 2fvtA13 GLN 32 HE22 0.13 -0.04 0.14 -0.04 7.69 7.88 2fvtA13 GLY 33 H 0.14 0.25 0.15 -0.55 8.43 8.43 2fvtA13 GLY 33 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 2fvtA13 GLY 33 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 2fvtA13 SER 34 H 0.20 0.16 0.03 -0.55 8.46 8.31 2fvtA13 SER 34 HA 0.43 0.36 1.06 -0.75 4.49 5.58 2fvtA13 SER 34 HB2 0.29 -0.12 -0.22 -0.04 3.95 3.86 2fvtA13 SER 34 HB3 0.48 0.13 -0.04 -0.04 3.93 4.46 2fvtA13 LEU 35 H 0.14 0.72 0.31 -0.55 8.37 8.99 2fvtA13 LEU 35 HA -0.13 0.20 0.99 -0.75 4.35 4.66 2fvtA13 LEU 35 HB2 -0.56 -0.04 0.02 -0.04 1.64 1.02 2fvtA13 LEU 35 HB3 -0.87 0.04 -0.09 -0.04 1.64 0.68 2fvtA13 LEU 35 HG -0.23 -0.06 -0.46 -0.04 1.64 0.85 2fvtA13 LEU 35 HD13 -1.03 -0.01 -0.13 -0.04 0.93 -0.28 2fvtA13 LEU 35 HD23 -0.31 0.03 -0.05 -0.04 0.89 0.52 2fvtA13 LEU 36 H -0.24 0.86 0.22 -0.55 8.37 8.66 2fvtA13 LEU 36 HA -0.23 0.21 1.01 -0.75 4.35 4.59 2fvtA13 LEU 36 HB2 -0.05 -0.08 0.10 -0.04 1.64 1.57 2fvtA13 LEU 36 HB3 -0.16 0.04 -0.05 -0.04 1.64 1.42 2fvtA13 LEU 36 HG -0.11 -0.06 -0.45 -0.04 1.64 0.97 2fvtA13 LEU 36 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.51 2fvtA13 LEU 36 HD23 -0.91 0.01 -0.14 -0.04 0.89 -0.19 2fvtA13 PHE 37 H -0.07 0.78 0.23 -0.55 8.34 8.72 2fvtA13 PHE 37 HA -0.29 0.07 0.76 -0.75 4.62 4.41 2fvtA13 PHE 37 HB2 -0.74 -0.02 0.28 -0.04 3.15 2.63 2fvtA13 PHE 37 HB3 -0.67 0.12 0.06 -0.04 3.06 2.53 2fvtA13 PHE 37 HD2 -0.33 0.19 -0.09 -0.04 7.28 7.01 2fvtA13 PHE 37 HE2 -0.51 -0.03 -0.17 -0.04 7.38 6.63 2fvtA13 PHE 37 HZ -0.59 -0.07 -0.12 -0.04 7.32 6.50 2fvtA13 LEU 38 H -0.12 0.42 0.36 -0.55 8.37 8.49 2fvtA13 LEU 38 HA 0.04 0.15 0.81 -0.75 4.35 4.59 2fvtA13 LEU 38 HB2 0.06 0.12 0.23 -0.04 1.64 2.00 2fvtA13 LEU 38 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 2fvtA13 LEU 38 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 2fvtA13 LEU 38 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.09 2fvtA13 LEU 38 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 2fvtA13 PRO 39 HA 0.08 0.08 0.32 -0.51 4.44 4.42 2fvtA13 PRO 39 HB2 0.01 0.02 0.25 -0.04 2.28 2.53 2fvtA13 PRO 39 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2fvtA13 PRO 39 HG2 0.02 0.15 0.02 -0.04 2.03 2.18 2fvtA13 PRO 39 HG3 0.06 0.20 -0.12 -0.04 2.03 2.14 2fvtA13 PRO 39 HD2 0.04 0.06 0.06 -0.04 3.68 3.80 2fvtA13 PRO 39 HD3 0.05 0.06 0.13 -0.04 3.65 3.86 2fvtA13 ASP 40 H 0.03 0.64 -0.55 -0.55 8.40 7.96 2fvtA13 ASP 40 HA -0.04 0.07 0.47 -0.75 4.63 4.38 2fvtA13 ASP 40 HB2 -0.03 0.24 -0.12 -0.04 2.71 2.76 2fvtA13 ASP 40 HB3 0.02 -0.12 -0.07 -0.04 2.70 2.48 2fvtA13 ALA 41 H -0.01 0.18 0.08 -0.55 8.40 8.10 2fvtA13 ALA 41 HA -0.12 0.14 1.01 -0.75 4.34 4.61 2fvtA13 ALA 41 HB3 -0.10 0.02 0.03 -0.04 1.41 1.31 2fvtA13 VAL 42 H -1.12 0.13 0.20 -0.55 8.24 6.90 2fvtA13 VAL 42 HA -0.63 0.34 1.20 -0.75 4.13 4.28 2fvtA13 VAL 42 HB -0.88 -0.05 0.14 -0.04 2.12 1.29 2fvtA13 VAL 42 HG13 -1.22 -0.00 -0.22 -0.04 0.97 -0.52 2fvtA13 VAL 42 HG23 -0.49 -0.02 -0.06 -0.04 0.95 0.34 2fvtA13 TRP 43 H -0.30 0.59 0.35 -0.55 7.97 8.07 2fvtA13 TRP 43 HA -0.29 0.20 0.95 -0.75 4.62 4.72 2fvtA13 TRP 43 HB2 -0.16 0.02 0.06 -0.04 3.23 3.10 2fvtA13 TRP 43 HB3 -0.07 -0.02 0.15 -0.04 3.23 3.25 2fvtA13 TRP 43 HD1 -0.14 0.06 -0.05 -0.04 7.22 7.05 2fvtA13 TRP 43 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 2fvtA13 TRP 43 HE3 0.09 -0.05 0.07 -0.04 7.59 7.66 2fvtA13 TRP 43 HZ2 0.14 0.04 -0.02 -0.04 7.44 7.55 2fvtA13 TRP 43 HZ3 0.19 0.00 0.00 -0.04 7.13 7.29 2fvtA13 TRP 43 HH2 0.15 0.05 -0.01 -0.04 7.19 7.33 2fvtA13 GLY 44 H 0.29 0.14 0.19 -0.55 8.43 8.50 2fvtA13 GLY 44 HA2 0.07 0.19 0.82 -0.51 4.01 4.59 2fvtA13 GLY 44 HA3 0.15 0.04 0.35 -0.51 4.01 4.04 2fvtA13 TRP 45 H 0.23 0.51 0.21 -0.55 7.97 8.38 2fvtA13 TRP 45 HA 0.02 0.20 0.75 -0.75 4.62 4.83 2fvtA13 TRP 45 HB2 -0.02 0.04 -0.41 -0.04 3.23 2.81 2fvtA13 TRP 45 HB3 0.00 -0.05 -0.23 -0.04 3.23 2.92 2fvtA13 TRP 45 HD1 0.00 0.08 0.11 -0.04 7.22 7.37 2fvtA13 TRP 45 HE1 0.01 0.61 0.11 -0.04 10.20 10.89 2fvtA13 TRP 45 HE3 -0.02 0.06 -0.20 -0.04 7.59 7.38 2fvtA13 TRP 45 HZ2 -0.01 -0.04 -0.24 -0.04 7.44 7.11 2fvtA13 TRP 45 HZ3 -0.09 0.06 -0.21 -0.04 7.13 6.85 2fvtA13 TRP 45 HH2 -0.09 -0.00 -0.13 -0.04 7.19 6.93 2fvtA13 ASP 46 H -0.55 0.20 0.06 -0.55 8.40 7.56 2fvtA13 ASP 46 HA -0.10 0.22 0.83 -0.75 4.63 4.82 2fvtA13 ASP 46 HB2 -0.04 0.03 -0.09 -0.04 2.71 2.58 2fvtA13 ASP 46 HB3 -0.16 0.02 0.09 -0.04 2.70 2.60 2fvtA13 VAL 47 H -0.74 0.15 -0.31 -0.55 8.24 6.79 2fvtA13 VAL 47 HA -0.46 0.18 0.94 -0.75 4.13 4.03 2fvtA13 VAL 47 HB -2.11 0.02 -0.01 -0.04 2.12 -0.02 2fvtA13 VAL 47 HG13 -0.48 0.01 -0.30 -0.04 0.97 0.15 2fvtA13 VAL 47 HG23 -1.06 -0.01 -0.21 -0.04 0.95 -0.37 2fvtA13 THR 48 H -0.21 0.22 0.02 -0.55 8.28 7.76 2fvtA13 THR 48 HA -0.10 0.17 0.55 -0.75 4.39 4.26 2fvtA13 THR 48 HB -0.09 -0.00 0.01 -0.04 4.32 4.20 2fvtA13 THR 48 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 2fvtA13 LYS 49 H -0.17 0.04 0.02 -0.55 8.42 7.75 2fvtA13 LYS 49 HA -0.14 0.33 0.93 -0.75 4.32 4.70 2fvtA13 LYS 49 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.79 2fvtA13 LYS 49 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.66 2fvtA13 LYS 49 HG2 -0.06 0.09 -0.05 -0.04 1.46 1.39 2fvtA13 LYS 49 HG3 -0.08 -0.07 -0.14 -0.04 1.46 1.14 2fvtA13 LYS 49 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.60 2fvtA13 LYS 49 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.56 2fvtA13 LYS 49 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 2fvtA13 LYS 49 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.81 2fvtA13 PRO 50 HA -0.56 0.10 0.20 -0.51 4.44 3.67 2fvtA13 PRO 50 HB2 -2.10 0.05 -0.04 -0.04 2.28 0.16 2fvtA13 PRO 50 HB3 -1.01 0.05 0.04 -0.04 2.02 1.06 2fvtA13 PRO 50 HG2 -0.26 0.03 0.01 -0.04 2.03 1.76 2fvtA13 PRO 50 HG3 -0.30 0.10 0.04 -0.04 2.03 1.83 2fvtA13 PRO 50 HD2 -0.15 0.09 0.21 -0.04 3.68 3.79 2fvtA13 PRO 50 HD3 -0.22 0.27 0.11 -0.04 3.65 3.77 2fvtA13 GLU 51 H -0.14 0.06 -0.74 -0.55 8.60 7.23 2fvtA13 GLU 51 HA 0.13 0.18 0.56 -0.75 4.29 4.40 2fvtA13 GLU 51 HB2 -0.00 -0.01 -0.05 -0.04 2.09 1.99 2fvtA13 GLU 51 HB3 0.06 0.04 0.10 -0.04 1.99 2.14 2fvtA13 GLU 51 HG2 0.20 0.05 -0.05 -0.04 2.34 2.50 2fvtA13 GLU 51 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.21 2fvtA13 GLN 52 H -0.15 0.47 -0.32 -0.55 8.47 7.93 2fvtA13 GLN 52 HA -0.04 0.17 0.68 -0.75 4.36 4.42 2fvtA13 GLN 52 HB2 -0.23 0.05 0.06 -0.04 2.15 1.99 2fvtA13 GLN 52 HB3 -0.14 -0.02 0.11 -0.04 2.02 1.93 2fvtA13 GLN 52 HG2 -0.08 0.04 -0.01 -0.04 2.40 2.32 2fvtA13 GLN 52 HG3 -0.11 -0.05 -0.01 -0.04 2.39 2.18 2fvtA13 GLN 52 HE21 -0.09 0.03 0.05 -0.04 6.97 6.92 2fvtA13 GLN 52 HE22 -0.11 0.03 0.09 -0.04 7.69 7.66 2fvtA13 ILE 53 H -0.06 0.22 -0.40 -0.55 8.25 7.46 2fvtA13 ILE 53 HA 0.05 -0.03 0.26 -0.75 4.18 3.71 2fvtA13 ILE 53 HB 0.15 0.08 0.13 -0.04 1.89 2.21 2fvtA13 ILE 53 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 2fvtA13 ILE 53 HG13 -0.23 -0.05 -0.01 -0.04 1.21 0.88 2fvtA13 ILE 53 HG23 0.30 -0.02 -0.20 -0.04 0.93 0.98 2fvtA13 ILE 53 HD13 -0.29 0.02 -0.03 -0.04 0.88 0.53 2fvtA13 ASP 54 H 0.11 0.16 0.30 -0.55 8.40 8.42 2fvtA13 ASP 54 HA 0.12 0.27 0.86 -0.75 4.63 5.13 2fvtA13 ASP 54 HB2 0.09 0.19 0.01 -0.04 2.71 2.96 2fvtA13 ASP 54 HB3 0.13 -0.11 0.08 -0.04 2.70 2.76 2fvtA13 ARG 55 H 0.07 0.24 0.12 -0.55 8.46 8.34 2fvtA13 ARG 55 HA 0.24 0.15 0.41 -0.75 4.34 4.38 2fvtA13 ARG 55 HB2 -0.08 0.06 0.10 -0.04 1.90 1.94 2fvtA13 ARG 55 HB3 -0.24 -0.03 0.11 -0.04 1.80 1.60 2fvtA13 ARG 55 HG2 -0.65 -0.00 -0.29 -0.04 1.67 0.68 2fvtA13 ARG 55 HG3 -0.62 0.04 -0.01 -0.04 1.67 1.04 2fvtA13 ARG 55 HD2 -0.52 0.05 -0.05 -0.04 3.22 2.66 2fvtA13 ARG 55 HD3 -0.32 0.03 -0.02 -0.04 3.22 2.87 2fvtA13 TYR 56 H 0.09 0.10 -0.18 -0.55 8.29 7.74 2fvtA13 TYR 56 HA 0.09 0.19 0.48 -0.75 4.56 4.55 2fvtA13 TYR 56 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 2fvtA13 TYR 56 HB3 0.04 0.06 0.06 -0.04 2.98 3.11 2fvtA13 TYR 56 HD2 0.02 -0.01 0.01 -0.04 7.15 7.13 2fvtA13 TYR 56 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.81 2fvtA13 SER 57 H 0.21 0.07 -0.49 -0.55 8.46 7.70 2fvtA13 SER 57 HA 0.22 0.15 0.70 -0.75 4.49 4.81 2fvtA13 SER 57 HB2 0.25 0.14 0.14 -0.04 3.95 4.43 2fvtA13 SER 57 HB3 0.10 0.00 0.05 -0.04 3.93 4.04 2fvtA13 LEU 58 H 0.28 0.32 -0.40 -0.55 8.37 8.02 2fvtA13 LEU 58 HA 0.13 0.14 0.67 -0.75 4.35 4.53 2fvtA13 LEU 58 HB2 0.38 0.15 0.10 -0.04 1.64 2.23 2fvtA13 LEU 58 HB3 -0.17 -0.07 0.13 -0.04 1.64 1.49 2fvtA13 LEU 58 HG 0.29 0.07 -0.14 -0.04 1.64 1.82 2fvtA13 LEU 58 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.83 2fvtA13 LEU 58 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2fvtA13 GLN 59 H 0.24 0.22 -0.85 -0.55 8.47 7.53 2fvtA13 GLN 59 HA 0.20 0.09 0.34 -0.75 4.36 4.23 2fvtA13 GLN 59 HB2 0.24 0.07 0.15 -0.04 2.15 2.57 2fvtA13 GLN 59 HB3 0.15 -0.00 0.06 -0.04 2.02 2.18 2fvtA13 GLN 59 HG2 0.09 -0.00 -0.23 -0.04 2.40 2.21 2fvtA13 GLN 59 HG3 0.16 -0.01 0.02 -0.04 2.39 2.51 2fvtA13 GLN 59 HE21 0.19 -0.03 0.02 -0.04 6.97 7.10 2fvtA13 GLN 59 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 2fvtA13 ARG 60 H 0.09 0.17 -0.28 -0.55 8.46 7.89 2fvtA13 ARG 60 HA -0.04 0.11 0.33 -0.75 4.34 3.99 2fvtA13 ARG 60 HB2 0.01 -0.00 0.05 -0.04 1.90 1.91 2fvtA13 ARG 60 HB3 -0.10 0.03 -0.09 -0.04 1.80 1.60 2fvtA13 ARG 60 HG2 -0.21 0.02 0.03 -0.04 1.67 1.46 2fvtA13 ARG 60 HG3 -0.16 0.01 0.03 -0.04 1.67 1.50 2fvtA13 ARG 60 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 2fvtA13 ARG 60 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.03 2fvtA13 VAL 61 H -0.03 0.15 -0.72 -0.55 8.24 7.09 2fvtA13 VAL 61 HA -0.16 0.13 0.43 -0.75 4.13 3.78 2fvtA13 VAL 61 HB -0.29 0.10 0.11 -0.04 2.12 2.00 2fvtA13 VAL 61 HG13 -0.31 0.01 -0.19 -0.04 0.97 0.44 2fvtA13 VAL 61 HG23 -0.39 -0.02 -0.10 -0.04 0.95 0.40 2fvtA13 PHE 62 H 0.06 0.69 0.09 -0.55 8.34 8.63 2fvtA13 PHE 62 HA -0.03 0.07 0.33 -0.75 4.62 4.23 2fvtA13 PHE 62 HB2 -0.03 0.05 0.09 -0.04 3.15 3.21 2fvtA13 PHE 62 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2fvtA13 PHE 62 HD2 -0.03 0.09 -0.07 -0.04 7.28 7.23 2fvtA13 PHE 62 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2fvtA13 PHE 62 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.15 2fvtA13 ASP 63 H 0.08 0.25 -0.50 -0.55 8.40 7.69 2fvtA13 ASP 63 HA 0.05 0.07 0.44 -0.75 4.63 4.44 2fvtA13 ASP 63 HB2 0.03 0.03 0.07 -0.04 2.71 2.79 2fvtA13 ASP 63 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 2fvtA13 ASN 64 H -0.02 0.29 -0.34 -0.55 8.53 7.91 2fvtA13 ASN 64 HA -0.01 0.13 0.55 -0.75 4.76 4.67 2fvtA13 ASN 64 HB2 -0.04 0.01 0.05 -0.04 2.88 2.87 2fvtA13 ASN 64 HB3 -0.05 0.07 0.08 -0.04 2.79 2.85 2fvtA13 ASN 64 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2fvtA13 ASN 64 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2fvtA13 ALA 65 H 0.00 0.26 -0.80 -0.55 8.40 7.32 2fvtA13 ALA 65 HA -0.05 0.02 0.21 -0.75 4.34 3.77 2fvtA13 ALA 65 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2fvtA13 ASN 66 H 0.00 0.11 -0.62 -0.55 8.53 7.47 2fvtA13 ASN 66 HA 0.00 0.14 0.40 -0.75 4.76 4.55 2fvtA13 ASN 66 HB2 0.00 -0.00 0.05 -0.04 2.88 2.89 2fvtA13 ASN 66 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 2fvtA13 ASN 66 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2fvtA13 ASN 66 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 2fvtA13 ALA 67 H -0.01 0.49 -0.27 -0.55 8.40 8.06 2fvtA13 ALA 67 HA -0.00 0.17 0.76 -0.75 4.34 4.52 2fvtA13 ALA 67 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2fvtA13 ILE 68 H -0.01 0.33 -0.57 -0.55 8.25 7.44 2fvtA13 ILE 68 HA -0.01 0.17 0.76 -0.75 4.18 4.35 2fvtA13 ILE 68 HB -0.05 0.07 0.11 -0.04 1.89 1.97 2fvtA13 ILE 68 HG12 -0.04 -0.01 -0.24 -0.04 1.49 1.16 2fvtA13 ILE 68 HG13 -0.04 0.17 -0.24 -0.04 1.21 1.07 2fvtA13 ILE 68 HG23 -0.06 -0.03 -0.28 -0.04 0.93 0.52 2fvtA13 ILE 68 HD13 -0.11 -0.03 -0.20 -0.04 0.88 0.50 2fvtA13 ASP 69 H -0.01 0.69 0.17 -0.55 8.40 8.70 2fvtA13 ASP 69 HA -0.01 0.16 0.72 -0.75 4.63 4.75 2fvtA13 ASP 69 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 2fvtA13 ASP 69 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 2fvtA13 THR 70 H -0.00 0.39 0.19 -0.55 8.28 8.30 2fvtA13 THR 70 HA -0.01 0.29 1.02 -0.75 4.39 4.93 2fvtA13 THR 70 HB 0.01 -0.11 0.06 -0.04 4.32 4.24 2fvtA13 THR 70 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.01 2fvtA13 LEU 71 H -0.01 0.94 0.20 -0.55 8.37 8.95 2fvtA13 LEU 71 HA -0.03 0.28 1.06 -0.75 4.35 4.90 2fvtA13 LEU 71 HB2 -0.07 0.06 -0.16 -0.04 1.64 1.43 2fvtA13 LEU 71 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 2fvtA13 LEU 71 HG -0.07 -0.06 -0.32 -0.04 1.64 1.15 2fvtA13 LEU 71 HD13 -0.15 0.05 -0.10 -0.04 0.93 0.69 2fvtA13 LEU 71 HD23 -0.14 -0.02 -0.14 -0.04 0.89 0.55 2fvtA13 ILE 72 H -0.02 0.81 0.33 -0.55 8.25 8.82 2fvtA13 ILE 72 HA 0.01 0.30 0.91 -0.75 4.18 4.65 2fvtA13 ILE 72 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 2fvtA13 ILE 72 HG12 0.03 0.02 -0.16 -0.04 1.49 1.33 2fvtA13 ILE 72 HG13 0.05 0.03 -0.26 -0.04 1.21 0.99 2fvtA13 ILE 72 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 2fvtA13 ILE 72 HD13 0.11 -0.00 -0.20 -0.04 0.88 0.75 2fvtA13 VAL 73 H 0.05 0.79 0.42 -0.55 8.24 8.96 2fvtA13 VAL 73 HA 0.02 0.27 1.04 -0.75 4.13 4.71 2fvtA13 VAL 73 HB 0.22 -0.08 0.24 -0.04 2.12 2.47 2fvtA13 VAL 73 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.01 2fvtA13 VAL 73 HG23 0.13 0.02 -0.13 -0.04 0.95 0.93 2fvtA13 GLY 74 H 0.02 0.59 0.09 -0.55 8.43 8.58 2fvtA13 GLY 74 HA2 0.03 0.27 0.67 -0.51 4.01 4.48 2fvtA13 GLY 74 HA3 0.00 -0.05 0.21 -0.51 4.01 3.66 2fvtA13 THR 75 H 0.07 0.88 0.36 -0.55 8.28 9.04 2fvtA13 THR 75 HA -0.02 0.16 0.88 -0.75 4.39 4.66 2fvtA13 THR 75 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 2fvtA13 THR 75 HG23 -0.19 0.00 -0.09 -0.04 1.22 0.90 2fvtA13 GLY 76 H -0.05 0.46 0.13 -0.55 8.43 8.42 2fvtA13 GLY 76 HA2 -0.03 -0.08 0.72 -0.51 4.01 4.11 2fvtA13 GLY 76 HA3 -0.07 0.09 0.23 -0.51 4.01 3.74 2fvtA13 ALA 77 H 0.02 0.33 -0.83 -0.55 8.40 7.37 2fvtA13 ALA 77 HA 0.02 0.12 0.81 -0.75 4.34 4.54 2fvtA13 ALA 77 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2fvtA13 ASP 78 H 0.04 0.11 0.02 -0.55 8.40 8.02 2fvtA13 ASP 78 HA 0.06 0.03 0.29 -0.75 4.63 4.25 2fvtA13 ASP 78 HB2 0.07 -0.02 -0.30 -0.04 2.71 2.42 2fvtA13 ASP 78 HB3 0.10 0.18 0.03 -0.04 2.70 2.96 2fvtA13 VAL 79 H 0.07 0.14 0.10 -0.55 8.24 8.00 2fvtA13 VAL 79 HA 0.10 0.14 0.84 -0.75 4.13 4.46 2fvtA13 VAL 79 HB 0.04 -0.00 0.20 -0.04 2.12 2.31 2fvtA13 VAL 79 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 2fvtA13 VAL 79 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 2fvtA13 TRP 80 H 0.26 0.25 -0.07 -0.55 7.97 7.86 2fvtA13 TRP 80 HA 0.02 0.11 0.76 -0.75 4.62 4.76 2fvtA13 TRP 80 HB2 0.02 0.09 -0.02 -0.04 3.23 3.28 2fvtA13 TRP 80 HB3 0.03 -0.03 0.08 -0.04 3.23 3.27 2fvtA13 TRP 80 HD1 0.02 -0.01 -0.06 -0.04 7.22 7.13 2fvtA13 TRP 80 HE1 0.02 -0.02 -0.15 -0.04 10.20 10.01 2fvtA13 TRP 80 HE3 0.04 -0.02 -0.12 -0.04 7.59 7.45 2fvtA13 TRP 80 HZ2 0.05 0.02 0.01 -0.04 7.44 7.48 2fvtA13 TRP 80 HZ3 0.05 -0.02 -0.09 -0.04 7.13 7.04 2fvtA13 TRP 80 HH2 0.07 -0.03 -0.03 -0.04 7.19 7.15 2fvtA13 ILE 81 H -0.35 0.21 0.12 -0.55 8.25 7.68 2fvtA13 ILE 81 HA -0.28 0.12 0.81 -0.75 4.18 4.08 2fvtA13 ILE 81 HB -0.15 0.01 0.01 -0.04 1.89 1.72 2fvtA13 ILE 81 HG12 -0.25 0.15 -0.29 -0.04 1.49 1.06 2fvtA13 ILE 81 HG13 -0.17 -0.02 0.04 -0.04 1.21 1.02 2fvtA13 ILE 81 HG23 -0.23 -0.00 0.03 -0.04 0.93 0.70 2fvtA13 ILE 81 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.70 2fvtA13 ALA 82 H -0.41 0.13 0.10 -0.55 8.40 7.67 2fvtA13 ALA 82 HA -1.22 0.13 0.47 -0.75 4.34 2.96 2fvtA13 ALA 82 HB3 -0.13 0.00 0.03 -0.04 1.41 1.28 2fvtA13 PRO 83 HA -0.12 0.11 0.46 -0.51 4.44 4.37 2fvtA13 PRO 83 HB2 -0.00 -0.17 0.04 -0.04 2.28 2.11 2fvtA13 PRO 83 HB3 -0.03 0.13 0.15 -0.04 2.02 2.23 2fvtA13 PRO 83 HG2 0.07 -0.10 0.12 -0.04 2.03 2.07 2fvtA13 PRO 83 HG3 0.10 0.15 0.10 -0.04 2.03 2.34 2fvtA13 PRO 83 HD2 -0.15 0.08 0.24 -0.04 3.68 3.81 2fvtA13 PRO 83 HD3 -0.29 0.27 0.22 -0.04 3.65 3.81 2fvtA13 ARG 84 H -0.05 0.21 0.20 -0.55 8.46 8.26 2fvtA13 ARG 84 HA -0.04 0.13 0.29 -0.75 4.34 3.97 2fvtA13 ARG 84 HB2 -0.02 0.05 0.08 -0.04 1.90 1.98 2fvtA13 ARG 84 HB3 -0.04 0.08 0.14 -0.04 1.80 1.94 2fvtA13 ARG 84 HG2 -0.02 0.07 0.04 -0.04 1.67 1.73 2fvtA13 ARG 84 HG3 -0.02 -0.12 0.13 -0.04 1.67 1.62 2fvtA13 ARG 84 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 2fvtA13 ARG 84 HD3 -0.00 0.00 -0.36 -0.04 3.22 2.82 2fvtA13 GLN 85 H -0.00 0.06 -0.25 -0.55 8.47 7.73 2fvtA13 GLN 85 HA 0.01 0.13 0.40 -0.75 4.36 4.15 2fvtA13 GLN 85 HB2 0.01 0.02 0.07 -0.04 2.15 2.22 2fvtA13 GLN 85 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2fvtA13 GLN 85 HG2 0.03 0.02 -0.21 -0.04 2.40 2.19 2fvtA13 GLN 85 HG3 0.02 0.04 0.02 -0.04 2.39 2.42 2fvtA13 GLN 85 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2fvtA13 GLN 85 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 2fvtA13 LEU 86 H 0.03 0.16 -0.31 -0.55 8.37 7.71 2fvtA13 LEU 86 HA 0.10 0.09 0.43 -0.75 4.35 4.21 2fvtA13 LEU 86 HB2 0.12 -0.03 0.03 -0.04 1.64 1.72 2fvtA13 LEU 86 HB3 0.07 0.10 0.06 -0.04 1.64 1.84 2fvtA13 LEU 86 HG 0.11 0.02 -0.22 -0.04 1.64 1.52 2fvtA13 LEU 86 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.01 2fvtA13 LEU 86 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 2fvtA13 ARG 87 H 0.01 0.59 -0.08 -0.55 8.46 8.43 2fvtA13 ARG 87 HA 0.01 0.06 0.33 -0.75 4.34 3.98 2fvtA13 ARG 87 HB2 -0.04 0.03 -0.04 -0.04 1.90 1.82 2fvtA13 ARG 87 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 2fvtA13 ARG 87 HG2 -0.01 0.02 -0.24 -0.04 1.67 1.40 2fvtA13 ARG 87 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 2fvtA13 ARG 87 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2fvtA13 ARG 87 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 2fvtA13 GLU 88 H 0.01 0.58 -0.16 -0.55 8.60 8.48 2fvtA13 GLU 88 HA 0.01 0.09 0.49 -0.75 4.29 4.13 2fvtA13 GLU 88 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 2fvtA13 GLU 88 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 2fvtA13 GLU 88 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2fvtA13 GLU 88 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.26 2fvtA13 ALA 89 H 0.04 0.24 -0.43 -0.55 8.40 7.71 2fvtA13 ALA 89 HA 0.04 0.06 0.59 -0.75 4.34 4.28 2fvtA13 ALA 89 HB3 0.08 0.04 0.15 -0.04 1.41 1.64 2fvtA13 LEU 90 H 0.08 0.60 -0.09 -0.55 8.37 8.42 2fvtA13 LEU 90 HA 0.10 0.04 0.49 -0.75 4.35 4.23 2fvtA13 LEU 90 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 2fvtA13 LEU 90 HB3 -0.02 0.03 0.00 -0.04 1.64 1.61 2fvtA13 LEU 90 HG 0.06 0.15 0.05 -0.04 1.64 1.86 2fvtA13 LEU 90 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2fvtA13 LEU 90 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 2fvtA13 ARG 91 H 0.03 0.34 -0.24 -0.55 8.46 8.04 2fvtA13 ARG 91 HA 0.01 0.11 0.44 -0.75 4.34 4.15 2fvtA13 ARG 91 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 2fvtA13 ARG 91 HB3 0.01 0.12 0.16 -0.04 1.80 2.06 2fvtA13 ARG 91 HG2 0.01 0.01 -0.13 -0.04 1.67 1.52 2fvtA13 ARG 91 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 2fvtA13 ARG 91 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2fvtA13 ARG 91 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 2fvtA13 GLY 92 H 0.03 0.31 -0.49 -0.55 8.43 7.74 2fvtA13 GLY 92 HA2 0.02 0.02 0.43 -0.51 4.01 3.97 2fvtA13 GLY 92 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 2fvtA13 VAL 93 H 0.05 0.27 -0.48 -0.55 8.24 7.54 2fvtA13 VAL 93 HA 0.04 0.10 0.64 -0.75 4.13 4.15 2fvtA13 VAL 93 HB 0.05 0.06 0.09 -0.04 2.12 2.28 2fvtA13 VAL 93 HG13 0.06 -0.00 0.06 -0.04 0.97 1.05 2fvtA13 VAL 93 HG23 0.18 0.02 0.03 -0.04 0.95 1.14 2fvtA13 ASN 94 H 0.02 0.24 -0.59 -0.55 8.53 7.65 2fvtA13 ASN 94 HA 0.01 0.04 0.28 -0.75 4.76 4.33 2fvtA13 ASN 94 HB2 0.01 0.30 0.13 -0.04 2.88 3.28 2fvtA13 ASN 94 HB3 0.00 -0.08 0.24 -0.04 2.79 2.90 2fvtA13 ASN 94 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 2fvtA13 ASN 94 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2fvtA13 VAL 95 H 0.01 0.35 -0.14 -0.55 8.24 7.91 2fvtA13 VAL 95 HA -0.01 0.31 0.69 -0.75 4.13 4.36 2fvtA13 VAL 95 HB -0.03 -0.14 -0.00 -0.04 2.12 1.91 2fvtA13 VAL 95 HG13 -0.05 -0.00 -0.35 -0.04 0.97 0.52 2fvtA13 VAL 95 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.84 2fvtA13 VAL 96 H -0.01 0.73 0.27 -0.55 8.24 8.68 2fvtA13 VAL 96 HA -0.01 0.02 0.60 -0.75 4.13 3.99 2fvtA13 VAL 96 HB -0.01 -0.01 0.29 -0.04 2.12 2.35 2fvtA13 VAL 96 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.77 2fvtA13 VAL 96 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 2fvtA13 LEU 97 H -0.00 0.18 0.21 -0.55 8.37 8.22 2fvtA13 LEU 97 HA -0.00 0.20 0.74 -0.75 4.35 4.54 2fvtA13 LEU 97 HB2 -0.00 0.06 0.01 -0.04 1.64 1.67 2fvtA13 LEU 97 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.71 2fvtA13 LEU 97 HG 0.02 -0.05 -0.26 -0.04 1.64 1.32 2fvtA13 LEU 97 HD13 0.04 0.04 -0.05 -0.04 0.93 0.92 2fvtA13 LEU 97 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2fvtA13 ASP 98 H 0.02 0.74 0.36 -0.55 8.40 8.97 2fvtA13 ASP 98 HA 0.01 0.08 0.69 -0.75 4.63 4.66 2fvtA13 ASP 98 HB2 0.01 0.06 -0.21 -0.04 2.71 2.53 2fvtA13 ASP 98 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 2fvtA13 THR 99 H 0.03 0.20 0.19 -0.55 8.28 8.16 2fvtA13 THR 99 HA 0.11 0.21 1.20 -0.75 4.39 5.15 2fvtA13 THR 99 HB 0.18 -0.07 0.01 -0.04 4.32 4.41 2fvtA13 THR 99 HG23 -0.01 -0.06 0.15 -0.04 1.22 1.25 2fvtA13 MET 100 H 0.10 0.81 0.45 -0.55 8.47 9.28 2fvtA13 MET 100 HA 0.07 0.09 0.52 -0.75 4.52 4.44 2fvtA13 MET 100 HB2 0.03 -0.14 0.19 -0.04 2.15 2.18 2fvtA13 MET 100 HB3 0.03 0.13 -0.17 -0.04 2.03 1.98 2fvtA13 MET 100 HG2 0.02 0.20 -0.28 -0.04 2.63 2.52 2fvtA13 MET 100 HG3 0.02 -0.05 -0.28 -0.04 2.56 2.21 2fvtA13 MET 100 HE3 0.02 0.03 -0.32 -0.04 2.10 1.79 2fvtA13 GLN 101 H 0.04 0.09 0.18 -0.55 8.47 8.23 2fvtA13 GLN 101 HA 0.03 0.56 0.75 -0.75 4.36 4.95 2fvtA13 GLN 101 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 2fvtA13 GLN 101 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 2fvtA13 GLN 101 HG2 0.04 -0.04 0.03 -0.04 2.40 2.38 2fvtA13 GLN 101 HG3 0.05 0.30 0.10 -0.04 2.39 2.79 2fvtA13 GLN 101 HE21 0.07 0.40 -0.22 -0.04 6.97 7.18 2fvtA13 GLN 101 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 2fvtA13 THR 102 H -0.06 0.29 -0.15 -0.55 8.28 7.81 2fvtA13 THR 102 HA -0.09 0.06 0.16 -0.75 4.39 3.77 2fvtA13 THR 102 HB -0.56 -0.05 0.01 -0.04 4.32 3.67 2fvtA13 THR 102 HG23 -0.30 -0.00 -0.13 -0.04 1.22 0.75 2fvtA13 GLY 103 H -0.09 0.08 -0.19 -0.55 8.43 7.68 2fvtA13 GLY 103 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 2fvtA13 GLY 103 HA3 0.07 0.07 0.26 -0.51 4.01 3.90 2fvtA13 PRO 104 HA 0.02 0.07 0.39 -0.51 4.44 4.40 2fvtA13 PRO 104 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2fvtA13 PRO 104 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 2fvtA13 PRO 104 HG2 0.02 -0.03 0.07 -0.04 2.03 2.06 2fvtA13 PRO 104 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2fvtA13 PRO 104 HD2 0.01 0.04 -0.21 -0.04 3.68 3.47 2fvtA13 PRO 104 HD3 0.03 0.09 0.07 -0.04 3.65 3.80 2fvtA13 ALA 105 H -0.02 0.52 -0.50 -0.55 8.40 7.85 2fvtA13 ALA 105 HA -0.00 0.01 0.27 -0.75 4.34 3.86 2fvtA13 ALA 105 HB3 -0.04 0.04 -0.14 -0.04 1.41 1.23 2fvtA13 ILE 106 H -0.05 0.66 -0.09 -0.55 8.25 8.22 2fvtA13 ILE 106 HA -0.12 0.01 0.39 -0.75 4.18 3.71 2fvtA13 ILE 106 HB 0.00 0.15 0.17 -0.04 1.89 2.17 2fvtA13 ILE 106 HG12 -0.15 -0.07 -0.05 -0.04 1.49 1.19 2fvtA13 ILE 106 HG13 -0.11 0.31 0.05 -0.04 1.21 1.42 2fvtA13 ILE 106 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2fvtA13 ILE 106 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.72 2fvtA13 ARG 107 H 0.00 0.41 -0.18 -0.55 8.46 8.14 2fvtA13 ARG 107 HA 0.00 0.05 0.35 -0.75 4.34 3.99 2fvtA13 ARG 107 HB2 0.02 0.00 0.08 -0.04 1.90 1.95 2fvtA13 ARG 107 HB3 0.01 0.09 0.13 -0.04 1.80 2.00 2fvtA13 ARG 107 HG2 0.00 0.01 -0.19 -0.04 1.67 1.44 2fvtA13 ARG 107 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2fvtA13 ARG 107 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2fvtA13 ARG 107 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 2fvtA13 THR 108 H 0.01 0.60 -0.18 -0.55 8.28 8.15 2fvtA13 THR 108 HA -0.00 0.01 0.36 -0.75 4.39 4.01 2fvtA13 THR 108 HB 0.02 0.06 0.09 -0.04 4.32 4.45 2fvtA13 THR 108 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2fvtA13 TYR 109 H 0.07 0.74 -0.12 -0.55 8.29 8.43 2fvtA13 TYR 109 HA -0.07 -0.02 0.35 -0.75 4.56 4.06 2fvtA13 TYR 109 HB2 -0.13 -0.03 0.02 -0.04 3.06 2.88 2fvtA13 TYR 109 HB3 -0.19 0.09 0.11 -0.04 2.98 2.96 2fvtA13 TYR 109 HD2 -0.16 0.00 -0.17 -0.04 7.15 6.77 2fvtA13 TYR 109 HE2 -0.04 0.19 -0.14 -0.04 6.85 6.82 2fvtA13 ASN 110 H 0.01 0.60 -0.14 -0.55 8.53 8.46 2fvtA13 ASN 110 HA -0.15 0.09 0.35 -0.75 4.76 4.30 2fvtA13 ASN 110 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2fvtA13 ASN 110 HB3 -0.03 0.07 0.12 -0.04 2.79 2.91 2fvtA13 ASN 110 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 2fvtA13 ASN 110 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 2fvtA13 ILE 111 H -0.06 0.36 -0.44 -0.55 8.25 7.55 2fvtA13 ILE 111 HA -0.06 0.10 0.69 -0.75 4.18 4.15 2fvtA13 ILE 111 HB -0.04 0.10 0.18 -0.04 1.89 2.09 2fvtA13 ILE 111 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.37 2fvtA13 ILE 111 HG13 -0.03 0.26 0.07 -0.04 1.21 1.47 2fvtA13 ILE 111 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2fvtA13 ILE 111 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 2fvtA13 MET 112 H -0.10 0.73 0.10 -0.55 8.47 8.65 2fvtA13 MET 112 HA -0.07 -0.02 0.34 -0.75 4.52 4.01 2fvtA13 MET 112 HB2 -0.08 0.11 0.12 -0.04 2.15 2.25 2fvtA13 MET 112 HB3 -0.06 -0.09 0.01 -0.04 2.03 1.84 2fvtA13 MET 112 HG2 -0.03 -0.05 0.02 -0.04 2.63 2.53 2fvtA13 MET 112 HG3 -0.03 0.12 0.06 -0.04 2.56 2.67 2fvtA13 MET 112 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.98 2fvtA13 ILE 113 H -0.33 0.69 -0.26 -0.55 8.25 7.80 2fvtA13 ILE 113 HA -0.25 -0.05 0.44 -0.75 4.18 3.57 2fvtA13 ILE 113 HB -0.89 0.07 0.05 -0.04 1.89 1.09 2fvtA13 ILE 113 HG12 -0.18 -0.04 -0.07 -0.04 1.49 1.15 2fvtA13 ILE 113 HG13 -0.14 0.01 -0.09 -0.04 1.21 0.95 2fvtA13 ILE 113 HG23 -0.23 0.02 -0.09 -0.04 0.93 0.58 2fvtA13 ILE 113 HD13 -0.13 -0.01 0.01 -0.04 0.88 0.71 2fvtA13 GLY 114 H -0.13 0.31 -0.36 -0.55 8.43 7.69 2fvtA13 GLY 114 HA2 -0.07 0.14 0.65 -0.51 4.01 4.22 2fvtA13 GLY 114 HA3 -0.06 0.02 0.27 -0.51 4.01 3.72 2fvtA13 GLU 115 H -0.08 0.28 -0.06 -0.55 8.60 8.20 2fvtA13 GLU 115 HA -0.04 0.06 0.47 -0.75 4.29 4.02 2fvtA13 GLU 115 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 2fvtA13 GLU 115 HB3 -0.05 -0.10 0.19 -0.04 1.99 1.99 2fvtA13 GLU 115 HG2 -0.03 0.05 -0.29 -0.04 2.34 2.03 2fvtA13 GLU 115 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 2fvtA13 ARG 116 H -0.06 0.55 0.15 -0.55 8.46 8.55 2fvtA13 ARG 116 HA -0.03 0.20 0.67 -0.75 4.34 4.42 2fvtA13 ARG 116 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.85 2fvtA13 ARG 116 HB3 -0.02 0.02 0.02 -0.04 1.80 1.77 2fvtA13 ARG 116 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.58 2fvtA13 ARG 116 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.50 2fvtA13 ARG 116 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.07 2fvtA13 ARG 116 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 2fvtA13 ARG 117 H -0.07 0.28 0.03 -0.55 8.46 8.15 2fvtA13 ARG 117 HA -0.06 0.19 0.43 -0.75 4.34 4.14 2fvtA13 ARG 117 HB2 -0.04 0.05 -0.14 -0.04 1.90 1.74 2fvtA13 ARG 117 HB3 -0.03 0.24 0.07 -0.04 1.80 2.04 2fvtA13 ARG 117 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.62 2fvtA13 ARG 117 HG3 -0.02 -0.02 0.21 -0.04 1.67 1.80 2fvtA13 ARG 117 HD2 -0.04 -0.03 0.21 -0.04 3.22 3.32 2fvtA13 ARG 117 HD3 -0.04 0.04 0.10 -0.04 3.22 3.28 2fvtA13 ARG 118 H -0.03 -0.07 -0.59 -0.55 8.46 7.22 2fvtA13 ARG 118 HA -0.00 0.33 0.90 -0.75 4.34 4.81 2fvtA13 ARG 118 HB2 -0.01 -0.11 0.05 -0.04 1.90 1.78 2fvtA13 ARG 118 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.88 2fvtA13 ARG 118 HG2 -0.01 0.05 -0.10 -0.04 1.67 1.57 2fvtA13 ARG 118 HG3 -0.02 0.32 -0.25 -0.04 1.67 1.68 2fvtA13 ARG 118 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2fvtA13 ARG 118 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 2fvtA13 VAL 119 H -0.01 0.17 -0.12 -0.55 8.24 7.73 2fvtA13 VAL 119 HA 0.03 0.19 1.10 -0.75 4.13 4.70 2fvtA13 VAL 119 HB -0.01 -0.07 -0.07 -0.04 2.12 1.93 2fvtA13 VAL 119 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.58 2fvtA13 VAL 119 HG23 0.12 0.00 -0.19 -0.04 0.95 0.85 2fvtA13 ALA 120 H 0.04 0.72 0.40 -0.55 8.40 9.01 2fvtA13 ALA 120 HA 0.11 0.38 1.05 -0.75 4.34 5.12 2fvtA13 ALA 120 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 2fvtA13 ALA 121 H -0.20 0.77 0.25 -0.55 8.40 8.68 2fvtA13 ALA 121 HA -0.13 0.23 1.12 -0.75 4.34 4.81 2fvtA13 ALA 121 HB3 -0.50 -0.02 -0.01 -0.04 1.41 0.84 2fvtA13 ALA 122 H -0.14 0.71 0.27 -0.55 8.40 8.70 2fvtA13 ALA 122 HA -0.23 0.18 1.02 -0.75 4.34 4.56 2fvtA13 ALA 122 HB3 -0.46 -0.01 0.06 -0.04 1.41 0.95 2fvtA13 LEU 123 H -0.00 0.72 0.30 -0.55 8.37 8.84 2fvtA13 LEU 123 HA 0.08 0.10 0.89 -0.75 4.35 4.67 2fvtA13 LEU 123 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.58 2fvtA13 LEU 123 HB3 0.26 0.02 -0.04 -0.04 1.64 1.84 2fvtA13 LEU 123 HG -0.17 0.06 -0.22 -0.04 1.64 1.26 2fvtA13 LEU 123 HD13 -0.46 -0.00 -0.12 -0.04 0.93 0.31 2fvtA13 LEU 123 HD23 -0.09 -0.01 -0.20 -0.04 0.89 0.55 2fvtA13 ILE 124 H 0.15 0.87 0.46 -0.55 8.25 9.18 2fvtA13 ILE 124 HA 0.26 0.19 1.10 -0.75 4.18 4.98 2fvtA13 ILE 124 HB -0.00 -0.16 0.26 -0.04 1.89 1.94 2fvtA13 ILE 124 HG12 0.18 0.12 -0.11 -0.04 1.49 1.64 2fvtA13 ILE 124 HG13 0.23 -0.03 -0.30 -0.04 1.21 1.07 2fvtA13 ILE 124 HG23 -0.07 0.07 0.01 -0.04 0.93 0.90 2fvtA13 ILE 124 HD13 -0.11 -0.04 -0.22 -0.04 0.88 0.47 2fvtA13 ALA 125 H -0.02 0.64 0.33 -0.55 8.40 8.80 2fvtA13 ALA 125 HA -0.55 0.03 0.52 -0.75 4.34 3.58 2fvtA13 ALA 125 HB3 -0.47 -0.00 0.11 -0.04 1.41 1.01 2fvtA13 VAL 126 H -0.14 0.17 0.19 -0.55 8.24 7.91 2fvtA13 VAL 126 HA -0.06 0.36 0.88 -0.75 4.13 4.56 2fvtA13 VAL 126 HB -0.04 -0.03 0.26 -0.04 2.12 2.27 2fvtA13 VAL 126 HG13 -0.05 0.05 0.05 -0.04 0.97 0.98 2fvtA13 VAL 126 HG23 0.04 -0.02 0.09 -0.04 0.95 1.01 2fvtA13 PRO 127 HA -0.05 0.03 0.46 -0.51 4.44 4.37 2fvtA13 PRO 127 HB2 -0.03 -0.05 -0.05 -0.04 2.28 2.12 2fvtA13 PRO 127 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 2fvtA13 PRO 127 HG2 -0.02 -0.06 0.15 -0.04 2.03 2.06 2fvtA13 PRO 127 HG3 -0.04 0.03 0.10 -0.04 2.03 2.07 2fvtA13 PRO 127 HD2 -0.04 0.28 0.35 -0.04 3.68 4.23 2fvtA13 PRO 127 HD3 -0.06 0.34 0.24 -0.04 3.65 4.13 2fvtA13 LEU 128 H -0.03 0.14 0.14 -0.55 8.37 8.08 2fvtA13 LEU 128 HA 0.00 0.11 0.57 -0.75 4.35 4.28 2fvtA13 LEU 128 HB2 -0.00 -0.03 0.23 -0.04 1.64 1.80 2fvtA13 LEU 128 HB3 0.03 0.03 0.19 -0.04 1.64 1.85 2fvtA13 LEU 128 HG -0.04 0.14 0.06 -0.04 1.64 1.76 2fvtA13 LEU 128 HD13 -0.05 -0.05 0.16 -0.04 0.93 0.96 2fvtA13 LEU 128 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 2fvtA13 GLU 129 H 0.02 0.53 -0.29 -0.55 8.60 8.32 2fvtA13 GLU 129 HA -0.06 0.18 0.64 -0.75 4.29 4.30 2fvtA13 GLU 129 HB2 0.00 0.03 -0.02 -0.04 2.09 2.07 2fvtA13 GLU 129 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 2fvtA13 GLU 129 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.19 2fvtA13 GLU 129 HG3 -0.02 -0.09 -0.24 -0.04 2.34 1.94 2fvtA13 HIS 130 H 0.13 0.05 -0.06 -0.55 8.41 7.98 2fvtA13 HIS 130 HA -0.10 0.03 0.56 -0.75 4.63 4.37 2fvtA13 HIS 130 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2fvtA13 HIS 130 HB3 0.04 0.08 -0.12 -0.04 3.20 3.16 2fvtA13 HIS 130 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 2fvtA13 HIS 130 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2fvtA13 HIS 131 H -0.12 0.07 0.16 -0.55 8.41 7.98 2fvtA13 HIS 131 HA -0.05 0.14 0.50 -0.75 4.63 4.46 2fvtA13 HIS 131 HB2 -0.04 -0.05 0.15 -0.04 3.26 3.28 2fvtA13 HIS 131 HB3 -0.04 -0.01 -0.06 -0.04 3.20 3.05 2fvtA13 HIS 131 HD2 -0.10 0.03 -0.03 -0.04 6.97 6.83 2fvtA13 HIS 131 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.65 2fvtA13 HIS 132 H -0.13 0.30 0.15 -0.55 8.41 8.17 2fvtA13 HIS 132 HA 0.13 0.07 0.63 -0.75 4.63 4.70 2fvtA13 HIS 132 HB2 0.11 -0.02 -0.08 -0.04 3.26 3.24 2fvtA13 HIS 132 HB3 0.10 0.04 -0.14 -0.04 3.20 3.15 2fvtA13 HIS 132 HD2 0.01 0.07 -0.34 -0.04 6.97 6.66 2fvtA13 HIS 132 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 2fvtA13 HIS 133 H 0.25 0.11 0.05 -0.55 8.41 8.28 2fvtA13 HIS 133 HA 0.02 0.21 0.78 -0.75 4.63 4.88 2fvtA13 HIS 133 HB2 0.04 -0.00 0.05 -0.04 3.26 3.32 2fvtA13 HIS 133 HB3 0.09 -0.09 0.16 -0.04 3.20 3.31 2fvtA13 HIS 133 HD2 0.06 0.01 -0.13 -0.04 6.97 6.86 2fvtA13 HIS 133 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2fvtA13 HIS 134 H 0.31 0.06 0.14 -0.55 8.41 8.37 2fvtA13 HIS 134 HA 0.15 0.19 0.83 -0.75 4.63 5.05 2fvtA13 HIS 134 HB2 0.04 0.01 0.07 -0.04 3.26 3.34 2fvtA13 HIS 134 HB3 0.08 -0.01 0.11 -0.04 3.20 3.33 2fvtA13 HIS 134 HD2 0.06 -0.01 -0.14 -0.04 6.97 6.83 2fvtA13 HIS 134 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 2fvtA13 HIS 135 H -0.31 0.17 0.03 -0.55 8.41 7.76 2fvtA13 HIS 135 HA -0.15 0.05 0.16 -0.75 4.63 3.94 2fvtA13 HIS 135 HB2 -0.09 -0.04 -0.11 -0.04 3.26 2.98 2fvtA13 HIS 135 HB3 0.01 0.26 0.23 -0.04 3.20 3.66 2fvtA13 HIS 135 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.87 2fvtA13 HIS 135 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.62