============================================================================= 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 -16.882 6.902 -18.056 -99.200 -91.000 PHE 10 1.000 -19.091 7.883 -10.380 -99.200 -91.000 TYR 19 0.840 -11.663 -3.226 -0.312 -99.200 -91.000 PHE 24 1.000 -12.035 -1.198 -4.674 -99.200 -91.000 TYR 25 0.840 -23.179 -0.101 -3.122 -99.200 -91.000 PHE 26 1.000 -16.214 4.111 -6.086 -99.200 -91.000 HIS 31 0.900 -18.125 1.686 -9.390 -99.200 -91.000 PHE 37 1.000 -10.338 4.741 -7.059 -99.200 -91.000 TRP 43 1.040 -10.960 6.679 -17.232 -99.200 -91.000 TRP6 43 1.020 -12.658 6.595 -18.867 -99.200 -91.000 TRP 45 1.040 -5.190 -2.288 -14.932 -99.200 -91.000 TRP6 45 1.020 -3.783 -2.906 -13.143 -99.200 -91.000 TYR 56 0.840 4.448 -6.778 -23.079 -99.200 -91.000 PHE 62 1.000 4.890 1.356 -17.797 -99.200 -91.000 TRP 80 1.040 2.383 -9.662 -6.643 -99.200 -91.000 TRP6 80 1.020 2.588 -7.815 -8.099 -99.200 -91.000 TYR 109 0.840 -7.236 8.382 -4.387 -99.200 -91.000 HIS 130 0.900 -11.367 -20.797 -2.409 -99.200 -91.000 HIS 131 0.900 -11.550 -20.871 -8.564 -99.200 -91.000 HIS 132 0.900 -4.238 -19.819 -4.956 -99.200 -91.000 HIS 133 0.900 -7.282 -21.214 -12.034 -99.200 -91.000 HIS 134 0.900 -0.910 -26.260 -6.440 -99.200 -91.000 HIS 135 0.900 2.386 -24.854 -11.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvtA1 MET 1 HA 0.02 -0.04 0.09 -0.75 4.52 3.83 2fvtA1 MET 1 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 2fvtA1 MET 1 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 2fvtA1 MET 1 HG2 0.00 0.15 -0.20 -0.04 2.63 2.54 2fvtA1 MET 1 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.47 2fvtA1 MET 1 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 2fvtA1 ALA 2 H 0.00 0.19 0.07 -0.55 8.40 8.12 2fvtA1 ALA 2 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 2fvtA1 ALA 2 HB3 -0.01 0.08 0.07 -0.04 1.41 1.51 2fvtA1 GLN 3 H -0.01 0.17 0.11 -0.55 8.47 8.19 2fvtA1 GLN 3 HA -0.00 0.12 0.64 -0.75 4.36 4.36 2fvtA1 GLN 3 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 2fvtA1 GLN 3 HB3 -0.01 0.03 0.22 -0.04 2.02 2.22 2fvtA1 GLN 3 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 2fvtA1 GLN 3 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2fvtA1 GLN 3 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2fvtA1 GLN 3 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2fvtA1 ARG 4 H -0.00 0.58 -0.12 -0.55 8.46 8.36 2fvtA1 ARG 4 HA 0.00 0.02 0.25 -0.75 4.34 3.86 2fvtA1 ARG 4 HB2 -0.00 0.14 -0.27 -0.04 1.90 1.73 2fvtA1 ARG 4 HB3 0.00 -0.03 0.15 -0.04 1.80 1.87 2fvtA1 ARG 4 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 2fvtA1 ARG 4 HG3 -0.00 -0.06 -0.13 -0.04 1.67 1.44 2fvtA1 ARG 4 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2fvtA1 ARG 4 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2fvtA1 SER 5 H -0.01 0.14 -0.81 -0.55 8.46 7.24 2fvtA1 SER 5 HA 0.00 0.02 0.57 -0.75 4.49 4.33 2fvtA1 SER 5 HB2 -0.02 0.01 -0.09 -0.04 3.95 3.81 2fvtA1 SER 5 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2fvtA1 GLU 6 H 0.00 0.08 0.08 -0.55 8.60 8.22 2fvtA1 GLU 6 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2fvtA1 GLU 6 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 2fvtA1 GLU 6 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 2fvtA1 GLU 6 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 2fvtA1 GLU 6 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 2fvtA1 ILE 7 H -0.10 0.05 0.12 -0.55 8.25 7.77 2fvtA1 ILE 7 HA -0.14 0.14 0.57 -0.75 4.18 3.99 2fvtA1 ILE 7 HB -0.20 0.10 0.05 -0.04 1.89 1.80 2fvtA1 ILE 7 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 2fvtA1 ILE 7 HG13 -0.14 -0.11 0.13 -0.04 1.21 1.06 2fvtA1 ILE 7 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.85 2fvtA1 ILE 7 HD13 -0.39 0.01 -0.15 -0.04 0.88 0.31 2fvtA1 PRO 8 HA -0.27 0.02 0.36 -0.51 4.44 4.04 2fvtA1 PRO 8 HB2 -0.37 0.04 -0.07 -0.04 2.28 1.84 2fvtA1 PRO 8 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 2fvtA1 PRO 8 HG2 -0.25 0.02 0.10 -0.04 2.03 1.85 2fvtA1 PRO 8 HG3 -0.14 0.02 0.08 -0.04 2.03 1.95 2fvtA1 PRO 8 HD2 -0.17 0.03 0.23 -0.04 3.68 3.73 2fvtA1 PRO 8 HD3 -0.14 0.18 0.20 -0.04 3.65 3.84 2fvtA1 HIS 9 H -0.28 0.13 0.20 -0.55 8.41 7.91 2fvtA1 HIS 9 HA -0.59 0.18 0.92 -0.75 4.63 4.39 2fvtA1 HIS 9 HB2 -0.39 -0.01 0.06 -0.04 3.26 2.88 2fvtA1 HIS 9 HB3 -0.76 -0.01 -0.04 -0.04 3.20 2.35 2fvtA1 HIS 9 HD2 -0.11 -0.04 -0.01 -0.04 6.97 6.77 2fvtA1 HIS 9 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.61 2fvtA1 PHE 10 H -0.33 0.19 0.15 -0.55 8.34 7.79 2fvtA1 PHE 10 HA -0.04 0.20 0.62 -0.75 4.62 4.65 2fvtA1 PHE 10 HB2 -0.04 -0.07 0.21 -0.04 3.15 3.21 2fvtA1 PHE 10 HB3 0.03 0.02 -0.03 -0.04 3.06 3.04 2fvtA1 PHE 10 HD2 -0.08 0.00 0.03 -0.04 7.28 7.19 2fvtA1 PHE 10 HE2 -0.05 -0.00 0.02 -0.04 7.38 7.31 2fvtA1 PHE 10 HZ -0.05 0.05 0.03 -0.04 7.32 7.32 2fvtA1 PRO 11 HA -0.00 0.06 0.66 -0.51 4.44 4.64 2fvtA1 PRO 11 HB2 0.04 0.03 0.19 -0.04 2.28 2.50 2fvtA1 PRO 11 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 2fvtA1 PRO 11 HG2 0.03 -0.02 0.16 -0.04 2.03 2.16 2fvtA1 PRO 11 HG3 -0.01 0.05 0.14 -0.04 2.03 2.17 2fvtA1 PRO 11 HD2 0.09 0.07 0.15 -0.04 3.68 3.94 2fvtA1 PRO 11 HD3 0.02 0.30 0.48 -0.04 3.65 4.40 2fvtA1 ARG 12 H 0.06 0.05 -0.02 -0.55 8.46 7.99 2fvtA1 ARG 12 HA 0.12 0.04 0.25 -0.75 4.34 3.99 2fvtA1 ARG 12 HB2 0.06 0.33 -0.05 -0.04 1.90 2.20 2fvtA1 ARG 12 HB3 0.05 0.13 0.04 -0.04 1.80 1.99 2fvtA1 ARG 12 HG2 0.06 -0.04 -0.13 -0.04 1.67 1.51 2fvtA1 ARG 12 HG3 0.04 0.03 0.04 -0.04 1.67 1.73 2fvtA1 ARG 12 HD2 0.02 -0.08 -0.09 -0.04 3.22 3.03 2fvtA1 ARG 12 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2fvtA1 THR 13 H 0.19 0.13 -0.02 -0.55 8.28 8.03 2fvtA1 THR 13 HA 0.06 0.21 0.87 -0.75 4.39 4.78 2fvtA1 THR 13 HB 0.16 0.00 -0.02 -0.04 4.32 4.42 2fvtA1 THR 13 HG23 0.00 -0.07 -0.03 -0.04 1.22 1.08 2fvtA1 ALA 14 H -0.00 0.18 0.10 -0.55 8.40 8.13 2fvtA1 ALA 14 HA -0.13 0.21 0.71 -0.75 4.34 4.38 2fvtA1 ALA 14 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 2fvtA1 ALA 15 H -0.03 0.04 -0.12 -0.55 8.40 7.74 2fvtA1 ALA 15 HA -0.06 0.18 0.80 -0.75 4.34 4.51 2fvtA1 ALA 15 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 2fvtA1 ILE 16 H -0.10 0.25 0.09 -0.55 8.25 7.94 2fvtA1 ILE 16 HA -0.44 0.20 0.82 -0.75 4.18 4.00 2fvtA1 ILE 16 HB -0.14 -0.03 -0.00 -0.04 1.89 1.68 2fvtA1 ILE 16 HG12 -0.59 0.07 -0.21 -0.04 1.49 0.72 2fvtA1 ILE 16 HG13 -0.26 0.01 -0.36 -0.04 1.21 0.56 2fvtA1 ILE 16 HG23 -0.09 -0.00 -0.17 -0.04 0.93 0.62 2fvtA1 ILE 16 HD13 -0.72 -0.01 -0.09 -0.04 0.88 0.03 2fvtA1 ASP 17 H 0.02 0.28 -0.01 -0.55 8.40 8.14 2fvtA1 ASP 17 HA 0.08 0.11 0.82 -0.75 4.63 4.88 2fvtA1 ASP 17 HB2 0.06 -0.01 -0.33 -0.04 2.71 2.39 2fvtA1 ASP 17 HB3 0.14 0.09 -0.03 -0.04 2.70 2.85 2fvtA1 ALA 18 H 0.13 0.10 0.08 -0.55 8.40 8.16 2fvtA1 ALA 18 HA 0.14 -0.02 0.37 -0.75 4.34 4.08 2fvtA1 ALA 18 HB3 0.27 0.12 0.02 -0.04 1.41 1.78 2fvtA1 TYR 19 H 0.18 0.09 0.07 -0.55 8.29 8.08 2fvtA1 TYR 19 HA -0.04 0.40 1.05 -0.75 4.56 5.22 2fvtA1 TYR 19 HB2 0.02 0.03 -0.13 -0.04 3.06 2.93 2fvtA1 TYR 19 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 2fvtA1 TYR 19 HD2 -0.47 0.06 -0.11 -0.04 7.15 6.60 2fvtA1 TYR 19 HE2 -0.51 -0.02 -0.06 -0.04 6.85 6.22 2fvtA1 GLY 20 H -0.44 0.77 0.16 -0.55 8.43 8.37 2fvtA1 GLY 20 HA2 -0.57 -0.03 0.32 -0.51 4.01 3.22 2fvtA1 GLY 20 HA3 -0.23 0.13 0.83 -0.51 4.01 4.22 2fvtA1 LYS 21 H -0.11 0.20 0.04 -0.55 8.42 8.00 2fvtA1 LYS 21 HA -0.09 0.03 0.54 -0.75 4.32 4.05 2fvtA1 LYS 21 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 2fvtA1 LYS 21 HB3 -0.07 0.04 0.14 -0.04 1.79 1.85 2fvtA1 LYS 21 HG2 -0.06 0.03 -0.20 -0.04 1.46 1.20 2fvtA1 LYS 21 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 2fvtA1 LYS 21 HD2 -0.04 0.00 0.01 -0.04 1.69 1.61 2fvtA1 LYS 21 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2fvtA1 LYS 21 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 2fvtA1 LYS 21 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2fvtA1 GLY 22 H -0.05 0.16 0.24 -0.55 8.43 8.24 2fvtA1 GLY 22 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2fvtA1 GLY 22 HA3 0.00 0.20 0.69 -0.51 4.01 4.38 2fvtA1 GLY 23 H -0.09 0.35 -0.24 -0.55 8.43 7.90 2fvtA1 GLY 23 HA2 -0.16 -0.06 0.40 -0.51 4.01 3.68 2fvtA1 GLY 23 HA3 0.12 0.15 0.70 -0.51 4.01 4.47 2fvtA1 PHE 24 H 0.49 0.84 0.22 -0.55 8.34 9.34 2fvtA1 PHE 24 HA 0.42 0.18 0.94 -0.75 4.62 5.41 2fvtA1 PHE 24 HB2 0.57 0.09 0.28 -0.04 3.15 4.05 2fvtA1 PHE 24 HB3 0.59 -0.01 0.02 -0.04 3.06 3.63 2fvtA1 PHE 24 HD2 0.23 0.17 -0.02 -0.04 7.28 7.62 2fvtA1 PHE 24 HE2 0.01 -0.02 -0.24 -0.04 7.38 7.09 2fvtA1 PHE 24 HZ 0.12 -0.03 -0.40 -0.04 7.32 6.98 2fvtA1 TYR 25 H 0.39 0.77 0.14 -0.55 8.29 9.04 2fvtA1 TYR 25 HA 0.09 0.06 0.69 -0.75 4.56 4.64 2fvtA1 TYR 25 HB2 0.06 -0.02 -0.09 -0.04 3.06 2.96 2fvtA1 TYR 25 HB3 0.10 0.02 0.12 -0.04 2.98 3.17 2fvtA1 TYR 25 HD2 0.01 -0.05 -0.16 -0.04 7.15 6.92 2fvtA1 TYR 25 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.67 2fvtA1 PHE 26 H -0.14 0.48 0.06 -0.55 8.34 8.19 2fvtA1 PHE 26 HA -0.19 0.02 0.65 -0.75 4.62 4.35 2fvtA1 PHE 26 HB2 -0.06 -0.00 -0.00 -0.04 3.15 3.04 2fvtA1 PHE 26 HB3 0.07 0.02 -0.15 -0.04 3.06 2.95 2fvtA1 PHE 26 HD2 0.02 -0.03 -0.24 -0.04 7.28 6.99 2fvtA1 PHE 26 HE2 -0.09 -0.02 0.01 -0.04 7.38 7.23 2fvtA1 PHE 26 HZ -0.36 -0.02 -0.01 -0.04 7.32 6.89 2fvtA1 ALA 27 H -0.12 0.08 0.00 -0.55 8.40 7.82 2fvtA1 ALA 27 HA -0.10 -0.03 0.36 -0.75 4.34 3.81 2fvtA1 ALA 27 HB3 -0.43 0.06 0.00 -0.04 1.41 1.01 2fvtA1 GLY 28 H -0.15 0.06 -0.05 -0.55 8.43 7.74 2fvtA1 GLY 28 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.78 2fvtA1 GLY 28 HA3 -0.01 0.18 0.37 -0.51 4.01 4.03 2fvtA1 MET 29 H -0.22 0.63 0.01 -0.55 8.47 8.35 2fvtA1 MET 29 HA 0.03 0.10 0.88 -0.75 4.52 4.78 2fvtA1 MET 29 HB2 -0.06 -0.04 -0.17 -0.04 2.15 1.85 2fvtA1 MET 29 HB3 -0.21 0.09 -0.00 -0.04 2.03 1.86 2fvtA1 MET 29 HG2 -0.05 -0.02 0.02 -0.04 2.63 2.54 2fvtA1 MET 29 HG3 -0.08 0.13 0.06 -0.04 2.56 2.63 2fvtA1 MET 29 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2fvtA1 SER 30 H 0.09 0.06 0.11 -0.55 8.46 8.17 2fvtA1 SER 30 HA 0.17 0.02 0.38 -0.75 4.49 4.30 2fvtA1 SER 30 HB2 0.05 -0.04 0.07 -0.04 3.95 3.98 2fvtA1 SER 30 HB3 0.12 0.14 -0.05 -0.04 3.93 4.11 2fvtA1 HIS 31 H 0.19 0.49 0.11 -0.55 8.41 8.65 2fvtA1 HIS 31 HA 0.08 0.13 1.01 -0.75 4.63 5.09 2fvtA1 HIS 31 HB2 0.17 0.07 0.33 -0.04 3.26 3.78 2fvtA1 HIS 31 HB3 0.08 -0.05 0.07 -0.04 3.20 3.26 2fvtA1 HIS 31 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.86 2fvtA1 HIS 31 HE1 -0.55 0.21 0.22 -0.04 7.75 7.59 2fvtA1 GLN 32 H 0.18 0.20 0.11 -0.55 8.47 8.41 2fvtA1 GLN 32 HA 0.33 0.09 0.96 -0.75 4.36 4.98 2fvtA1 GLN 32 HB2 0.11 -0.12 0.07 -0.04 2.15 2.17 2fvtA1 GLN 32 HB3 0.12 0.24 -0.19 -0.04 2.02 2.15 2fvtA1 GLN 32 HG2 0.09 0.04 -0.00 -0.04 2.40 2.49 2fvtA1 GLN 32 HG3 0.09 0.02 -0.14 -0.04 2.39 2.31 2fvtA1 GLN 32 HE21 0.05 0.08 -0.05 -0.04 6.97 7.00 2fvtA1 GLN 32 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2fvtA1 GLY 33 H 0.17 0.08 0.16 -0.55 8.43 8.30 2fvtA1 GLY 33 HA2 0.10 0.06 0.44 -0.51 4.01 4.10 2fvtA1 GLY 33 HA3 0.12 0.17 0.89 -0.51 4.01 4.68 2fvtA1 SER 34 H 0.16 0.32 0.23 -0.55 8.46 8.62 2fvtA1 SER 34 HA 0.27 0.26 0.90 -0.75 4.49 5.16 2fvtA1 SER 34 HB2 0.60 -0.05 -0.12 -0.04 3.95 4.35 2fvtA1 SER 34 HB3 0.19 0.04 -0.09 -0.04 3.93 4.03 2fvtA1 LEU 35 H 0.09 0.70 0.29 -0.55 8.37 8.91 2fvtA1 LEU 35 HA -0.03 0.19 1.08 -0.75 4.35 4.84 2fvtA1 LEU 35 HB2 -0.39 -0.06 0.10 -0.04 1.64 1.25 2fvtA1 LEU 35 HB3 -0.66 0.05 -0.05 -0.04 1.64 0.95 2fvtA1 LEU 35 HG -0.03 -0.07 -0.32 -0.04 1.64 1.18 2fvtA1 LEU 35 HD13 -0.17 0.01 -0.04 -0.04 0.93 0.68 2fvtA1 LEU 35 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 2fvtA1 LEU 36 H -0.10 0.86 0.28 -0.55 8.37 8.87 2fvtA1 LEU 36 HA -0.13 0.23 1.00 -0.75 4.35 4.69 2fvtA1 LEU 36 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2fvtA1 LEU 36 HB3 -0.12 0.02 -0.07 -0.04 1.64 1.43 2fvtA1 LEU 36 HG -0.06 -0.05 -0.33 -0.04 1.64 1.16 2fvtA1 LEU 36 HD13 -0.32 0.00 -0.19 -0.04 0.93 0.39 2fvtA1 LEU 36 HD23 -0.80 0.02 -0.16 -0.04 0.89 -0.09 2fvtA1 PHE 37 H 0.07 0.81 0.23 -0.55 8.34 8.90 2fvtA1 PHE 37 HA -0.06 0.06 0.78 -0.75 4.62 4.64 2fvtA1 PHE 37 HB2 -0.42 -0.15 0.32 -0.04 3.15 2.86 2fvtA1 PHE 37 HB3 -0.19 0.10 0.08 -0.04 3.06 3.01 2fvtA1 PHE 37 HD2 -0.24 0.16 0.02 -0.04 7.28 7.18 2fvtA1 PHE 37 HE2 -0.53 -0.01 -0.07 -0.04 7.38 6.73 2fvtA1 PHE 37 HZ -0.56 -0.02 -0.07 -0.04 7.32 6.63 2fvtA1 LEU 38 H 0.07 0.47 0.35 -0.55 8.37 8.71 2fvtA1 LEU 38 HA 0.08 0.22 0.87 -0.75 4.35 4.76 2fvtA1 LEU 38 HB2 0.22 0.06 0.22 -0.04 1.64 2.10 2fvtA1 LEU 38 HB3 0.09 -0.03 0.12 -0.04 1.64 1.79 2fvtA1 LEU 38 HG 0.07 0.05 -0.21 -0.04 1.64 1.51 2fvtA1 LEU 38 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2fvtA1 LEU 38 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 2fvtA1 PRO 39 HA 0.08 0.10 0.41 -0.51 4.44 4.52 2fvtA1 PRO 39 HB2 0.05 -0.04 0.01 -0.04 2.28 2.25 2fvtA1 PRO 39 HB3 0.04 0.14 0.15 -0.04 2.02 2.31 2fvtA1 PRO 39 HG2 0.03 0.11 0.06 -0.04 2.03 2.19 2fvtA1 PRO 39 HG3 0.05 0.15 0.04 -0.04 2.03 2.22 2fvtA1 PRO 39 HD2 0.05 0.02 0.16 -0.04 3.68 3.87 2fvtA1 PRO 39 HD3 0.06 0.18 0.11 -0.04 3.65 3.97 2fvtA1 ASP 40 H 0.11 0.04 -0.27 -0.55 8.40 7.73 2fvtA1 ASP 40 HA 0.10 0.12 0.52 -0.75 4.63 4.61 2fvtA1 ASP 40 HB2 0.11 0.01 0.07 -0.04 2.71 2.86 2fvtA1 ASP 40 HB3 0.26 -0.06 0.09 -0.04 2.70 2.95 2fvtA1 ALA 41 H 0.20 0.14 0.01 -0.55 8.40 8.21 2fvtA1 ALA 41 HA -0.04 -0.10 0.62 -0.75 4.34 4.07 2fvtA1 ALA 41 HB3 -0.45 0.03 -0.23 -0.04 1.41 0.72 2fvtA1 VAL 42 H -0.20 0.65 0.28 -0.55 8.24 8.42 2fvtA1 VAL 42 HA -0.21 0.17 1.07 -0.75 4.13 4.40 2fvtA1 VAL 42 HB -0.09 -0.03 0.29 -0.04 2.12 2.24 2fvtA1 VAL 42 HG13 -0.66 -0.01 -0.12 -0.04 0.97 0.14 2fvtA1 VAL 42 HG23 0.05 0.04 0.07 -0.04 0.95 1.07 2fvtA1 TRP 43 H 0.03 0.58 0.35 -0.55 7.97 8.38 2fvtA1 TRP 43 HA -0.06 0.17 0.82 -0.75 4.62 4.79 2fvtA1 TRP 43 HB2 -0.09 0.02 0.07 -0.04 3.23 3.19 2fvtA1 TRP 43 HB3 -0.06 0.00 0.11 -0.04 3.23 3.24 2fvtA1 TRP 43 HD1 -0.08 0.12 -0.02 -0.04 7.22 7.19 2fvtA1 TRP 43 HE1 -0.09 -0.03 -0.15 -0.04 10.20 9.89 2fvtA1 TRP 43 HE3 -0.13 -0.03 0.05 -0.04 7.59 7.44 2fvtA1 TRP 43 HZ2 -0.20 0.02 -0.09 -0.04 7.44 7.13 2fvtA1 TRP 43 HZ3 -0.34 -0.00 -0.01 -0.04 7.13 6.73 2fvtA1 TRP 43 HH2 -0.42 0.00 -0.04 -0.04 7.19 6.69 2fvtA1 GLY 44 H 0.33 0.13 0.20 -0.55 8.43 8.54 2fvtA1 GLY 44 HA2 0.12 0.17 0.92 -0.51 4.01 4.71 2fvtA1 GLY 44 HA3 0.16 0.05 0.39 -0.51 4.01 4.10 2fvtA1 TRP 45 H 0.27 0.75 0.38 -0.55 7.97 8.82 2fvtA1 TRP 45 HA 0.03 0.15 0.84 -0.75 4.62 4.88 2fvtA1 TRP 45 HB2 0.01 0.02 -0.21 -0.04 3.23 3.01 2fvtA1 TRP 45 HB3 0.02 0.01 -0.07 -0.04 3.23 3.15 2fvtA1 TRP 45 HD1 0.01 0.02 0.13 -0.04 7.22 7.34 2fvtA1 TRP 45 HE1 0.01 0.43 0.12 -0.04 10.20 10.72 2fvtA1 TRP 45 HE3 0.02 0.02 -0.23 -0.04 7.59 7.37 2fvtA1 TRP 45 HZ2 0.01 -0.02 -0.29 -0.04 7.44 7.10 2fvtA1 TRP 45 HZ3 0.02 0.02 -0.19 -0.04 7.13 6.94 2fvtA1 TRP 45 HH2 0.01 -0.04 -0.15 -0.04 7.19 6.98 2fvtA1 ASP 46 H 0.05 0.15 0.11 -0.55 8.40 8.17 2fvtA1 ASP 46 HA -0.03 0.23 0.58 -0.75 4.63 4.65 2fvtA1 ASP 46 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 2fvtA1 ASP 46 HB3 -0.06 -0.01 0.11 -0.04 2.70 2.70 2fvtA1 VAL 47 H -0.62 0.10 -0.51 -0.55 8.24 6.66 2fvtA1 VAL 47 HA -0.41 0.15 0.87 -0.75 4.13 3.99 2fvtA1 VAL 47 HB -1.48 -0.00 -0.08 -0.04 2.12 0.52 2fvtA1 VAL 47 HG13 -0.49 -0.03 -0.29 -0.04 0.97 0.12 2fvtA1 VAL 47 HG23 -1.26 -0.00 -0.16 -0.04 0.95 -0.51 2fvtA1 THR 48 H -0.20 0.12 0.14 -0.55 8.28 7.78 2fvtA1 THR 48 HA -0.06 0.14 0.59 -0.75 4.39 4.31 2fvtA1 THR 48 HB -0.07 -0.01 0.09 -0.04 4.32 4.28 2fvtA1 THR 48 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2fvtA1 LYS 49 H -0.15 0.04 0.12 -0.55 8.42 7.88 2fvtA1 LYS 49 HA -0.05 0.25 0.85 -0.75 4.32 4.61 2fvtA1 LYS 49 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.78 2fvtA1 LYS 49 HB3 -0.03 0.06 0.13 -0.04 1.79 1.92 2fvtA1 LYS 49 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 2fvtA1 LYS 49 HG3 -0.02 -0.17 -0.49 -0.04 1.46 0.73 2fvtA1 LYS 49 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.60 2fvtA1 LYS 49 HD3 0.09 0.12 0.09 -0.04 1.68 1.94 2fvtA1 LYS 49 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 2fvtA1 LYS 49 HE3 0.09 0.00 -0.00 -0.04 2.99 3.03 2fvtA1 PRO 50 HA -0.50 0.04 0.44 -0.51 4.44 3.92 2fvtA1 PRO 50 HB2 -0.26 0.05 -0.02 -0.04 2.28 2.01 2fvtA1 PRO 50 HB3 -0.48 0.00 0.13 -0.04 2.02 1.64 2fvtA1 PRO 50 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 2fvtA1 PRO 50 HG3 -0.06 0.12 0.11 -0.04 2.03 2.16 2fvtA1 PRO 50 HD2 -0.05 0.13 0.21 -0.04 3.68 3.93 2fvtA1 PRO 50 HD3 -0.04 0.22 0.21 -0.04 3.65 3.99 2fvtA1 GLU 51 H -1.38 0.16 0.11 -0.55 8.60 6.96 2fvtA1 GLU 51 HA -0.35 0.05 0.34 -0.75 4.29 3.58 2fvtA1 GLU 51 HB2 -0.12 0.30 0.09 -0.04 2.09 2.31 2fvtA1 GLU 51 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 2fvtA1 GLU 51 HG2 0.12 -0.02 0.00 -0.04 2.34 2.41 2fvtA1 GLU 51 HG3 -0.13 -0.04 -0.26 -0.04 2.34 1.87 2fvtA1 GLN 52 H -0.29 0.43 -1.07 -0.55 8.47 7.00 2fvtA1 GLN 52 HA -0.11 0.12 0.56 -0.75 4.36 4.17 2fvtA1 GLN 52 HB2 -0.26 0.17 0.06 -0.04 2.15 2.09 2fvtA1 GLN 52 HB3 -0.19 -0.06 0.14 -0.04 2.02 1.88 2fvtA1 GLN 52 HG2 -0.11 0.00 0.01 -0.04 2.40 2.26 2fvtA1 GLN 52 HG3 -0.14 0.19 -0.02 -0.04 2.39 2.38 2fvtA1 GLN 52 HE21 -0.10 0.02 0.05 -0.04 6.97 6.90 2fvtA1 GLN 52 HE22 -0.10 0.02 0.07 -0.04 7.69 7.63 2fvtA1 ILE 53 H -0.35 -0.04 -0.56 -0.55 8.25 6.76 2fvtA1 ILE 53 HA -0.03 0.09 0.49 -0.75 4.18 3.98 2fvtA1 ILE 53 HB -0.25 -0.04 0.09 -0.04 1.89 1.65 2fvtA1 ILE 53 HG12 -0.14 0.06 -0.14 -0.04 1.49 1.23 2fvtA1 ILE 53 HG13 -0.42 -0.10 -0.06 -0.04 1.21 0.59 2fvtA1 ILE 53 HG23 0.43 0.01 -0.16 -0.04 0.93 1.18 2fvtA1 ILE 53 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2fvtA1 ASP 54 H 0.08 0.33 0.19 -0.55 8.40 8.46 2fvtA1 ASP 54 HA 0.17 0.26 0.84 -0.75 4.63 5.15 2fvtA1 ASP 54 HB2 0.10 0.18 -0.07 -0.04 2.71 2.88 2fvtA1 ASP 54 HB3 0.15 -0.07 0.06 -0.04 2.70 2.81 2fvtA1 ARG 55 H 0.10 0.21 0.13 -0.55 8.46 8.36 2fvtA1 ARG 55 HA 0.24 0.14 0.32 -0.75 4.34 4.29 2fvtA1 ARG 55 HB2 -0.27 -0.01 0.07 -0.04 1.90 1.65 2fvtA1 ARG 55 HB3 -0.11 0.10 0.03 -0.04 1.80 1.78 2fvtA1 ARG 55 HG2 0.11 0.05 0.02 -0.04 1.67 1.81 2fvtA1 ARG 55 HG3 0.06 -0.06 0.10 -0.04 1.67 1.72 2fvtA1 ARG 55 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.17 2fvtA1 ARG 55 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 2fvtA1 TYR 56 H 0.12 0.05 -0.23 -0.55 8.29 7.68 2fvtA1 TYR 56 HA 0.10 0.19 0.50 -0.75 4.56 4.59 2fvtA1 TYR 56 HB2 0.05 -0.02 0.02 -0.04 3.06 3.08 2fvtA1 TYR 56 HB3 0.05 0.07 0.03 -0.04 2.98 3.08 2fvtA1 TYR 56 HD2 0.03 -0.01 0.01 -0.04 7.15 7.15 2fvtA1 TYR 56 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2fvtA1 SER 57 H 0.22 0.05 -0.34 -0.55 8.46 7.84 2fvtA1 SER 57 HA 0.17 0.12 0.50 -0.75 4.49 4.53 2fvtA1 SER 57 HB2 0.17 0.01 0.18 -0.04 3.95 4.27 2fvtA1 SER 57 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.95 2fvtA1 LEU 58 H 0.28 0.28 -0.55 -0.55 8.37 7.83 2fvtA1 LEU 58 HA 0.22 0.10 0.51 -0.75 4.35 4.43 2fvtA1 LEU 58 HB2 0.31 0.18 0.04 -0.04 1.64 2.12 2fvtA1 LEU 58 HB3 -0.29 -0.06 0.10 -0.04 1.64 1.35 2fvtA1 LEU 58 HG 0.27 0.20 -0.18 -0.04 1.64 1.89 2fvtA1 LEU 58 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2fvtA1 LEU 58 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.88 2fvtA1 GLN 59 H 0.25 0.27 -0.92 -0.55 8.47 7.53 2fvtA1 GLN 59 HA 0.22 0.09 0.33 -0.75 4.36 4.23 2fvtA1 GLN 59 HB2 0.17 0.24 0.16 -0.04 2.15 2.67 2fvtA1 GLN 59 HB3 0.15 -0.09 0.12 -0.04 2.02 2.16 2fvtA1 GLN 59 HG2 0.07 -0.01 -0.28 -0.04 2.40 2.14 2fvtA1 GLN 59 HG3 0.09 0.00 0.01 -0.04 2.39 2.46 2fvtA1 GLN 59 HE21 0.09 -0.00 0.02 -0.04 6.97 7.03 2fvtA1 GLN 59 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 2fvtA1 ARG 60 H 0.12 0.20 -0.11 -0.55 8.46 8.11 2fvtA1 ARG 60 HA -0.02 0.09 0.30 -0.75 4.34 3.96 2fvtA1 ARG 60 HB2 0.03 0.00 0.08 -0.04 1.90 1.96 2fvtA1 ARG 60 HB3 -0.06 0.02 -0.06 -0.04 1.80 1.66 2fvtA1 ARG 60 HG2 -0.14 0.01 0.00 -0.04 1.67 1.50 2fvtA1 ARG 60 HG3 -0.13 0.01 0.03 -0.04 1.67 1.54 2fvtA1 ARG 60 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 2fvtA1 ARG 60 HD3 -0.29 0.01 -0.02 -0.04 3.22 2.89 2fvtA1 VAL 61 H -0.06 0.06 -0.81 -0.55 8.24 6.88 2fvtA1 VAL 61 HA -0.21 0.11 0.41 -0.75 4.13 3.68 2fvtA1 VAL 61 HB -0.36 0.15 0.10 -0.04 2.12 1.97 2fvtA1 VAL 61 HG13 -0.36 0.01 -0.18 -0.04 0.97 0.40 2fvtA1 VAL 61 HG23 -0.47 -0.02 -0.10 -0.04 0.95 0.32 2fvtA1 PHE 62 H -0.04 0.69 0.08 -0.55 8.34 8.52 2fvtA1 PHE 62 HA -0.03 0.07 0.44 -0.75 4.62 4.35 2fvtA1 PHE 62 HB2 -0.01 0.08 0.12 -0.04 3.15 3.30 2fvtA1 PHE 62 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 2fvtA1 PHE 62 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.22 2fvtA1 PHE 62 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2fvtA1 PHE 62 HZ -0.00 -0.07 -0.06 -0.04 7.32 7.15 2fvtA1 ASP 63 H 0.09 0.47 -0.27 -0.55 8.40 8.13 2fvtA1 ASP 63 HA 0.04 0.03 0.34 -0.75 4.63 4.29 2fvtA1 ASP 63 HB2 0.03 0.05 0.05 -0.04 2.71 2.79 2fvtA1 ASP 63 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 2fvtA1 ASN 64 H -0.03 0.33 -0.50 -0.55 8.53 7.79 2fvtA1 ASN 64 HA -0.02 0.16 0.84 -0.75 4.76 4.98 2fvtA1 ASN 64 HB2 -0.07 0.13 0.09 -0.04 2.88 2.99 2fvtA1 ASN 64 HB3 -0.03 -0.07 0.16 -0.04 2.79 2.80 2fvtA1 ASN 64 HD21 -0.10 0.54 0.09 -0.04 7.03 7.52 2fvtA1 ASN 64 HD22 -0.14 -0.08 -0.04 -0.04 7.74 7.43 2fvtA1 ALA 65 H 0.01 0.36 -0.47 -0.55 8.40 7.76 2fvtA1 ALA 65 HA -0.04 0.02 0.28 -0.75 4.34 3.85 2fvtA1 ALA 65 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 2fvtA1 ASN 66 H 0.00 0.07 -0.66 -0.55 8.53 7.40 2fvtA1 ASN 66 HA 0.01 0.16 0.49 -0.75 4.76 4.66 2fvtA1 ASN 66 HB2 0.01 0.00 0.05 -0.04 2.88 2.90 2fvtA1 ASN 66 HB3 0.00 -0.01 0.00 -0.04 2.79 2.74 2fvtA1 ASN 66 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 2fvtA1 ASN 66 HD22 0.00 -0.04 0.02 -0.04 7.74 7.69 2fvtA1 ALA 67 H -0.00 0.39 -0.19 -0.55 8.40 8.05 2fvtA1 ALA 67 HA 0.00 0.16 0.71 -0.75 4.34 4.46 2fvtA1 ALA 67 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2fvtA1 ILE 68 H -0.01 0.21 -0.59 -0.55 8.25 7.31 2fvtA1 ILE 68 HA -0.01 0.17 0.79 -0.75 4.18 4.38 2fvtA1 ILE 68 HB -0.04 0.05 0.07 -0.04 1.89 1.93 2fvtA1 ILE 68 HG12 -0.03 -0.01 -0.19 -0.04 1.49 1.22 2fvtA1 ILE 68 HG13 -0.03 0.19 -0.16 -0.04 1.21 1.17 2fvtA1 ILE 68 HG23 -0.04 -0.03 -0.30 -0.04 0.93 0.51 2fvtA1 ILE 68 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.55 2fvtA1 ASP 69 H -0.00 0.76 0.35 -0.55 8.40 8.96 2fvtA1 ASP 69 HA -0.00 0.27 0.90 -0.75 4.63 5.04 2fvtA1 ASP 69 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 2fvtA1 ASP 69 HB3 -0.00 -0.03 0.15 -0.04 2.70 2.77 2fvtA1 THR 70 H -0.00 0.37 0.27 -0.55 8.28 8.37 2fvtA1 THR 70 HA -0.01 0.24 1.03 -0.75 4.39 4.90 2fvtA1 THR 70 HB 0.01 -0.11 0.05 -0.04 4.32 4.23 2fvtA1 THR 70 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2fvtA1 LEU 71 H -0.02 0.92 0.19 -0.55 8.37 8.92 2fvtA1 LEU 71 HA -0.04 0.32 1.07 -0.75 4.35 4.94 2fvtA1 LEU 71 HB2 -0.07 0.05 -0.22 -0.04 1.64 1.36 2fvtA1 LEU 71 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 2fvtA1 LEU 71 HG -0.07 -0.06 -0.35 -0.04 1.64 1.12 2fvtA1 LEU 71 HD13 -0.14 0.05 -0.13 -0.04 0.93 0.66 2fvtA1 LEU 71 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 2fvtA1 ILE 72 H -0.02 0.77 0.31 -0.55 8.25 8.75 2fvtA1 ILE 72 HA 0.00 0.19 0.87 -0.75 4.18 4.49 2fvtA1 ILE 72 HB -0.05 -0.06 0.14 -0.04 1.89 1.88 2fvtA1 ILE 72 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 2fvtA1 ILE 72 HG13 0.02 0.05 -0.17 -0.04 1.21 1.07 2fvtA1 ILE 72 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 2fvtA1 ILE 72 HD13 0.07 0.00 -0.16 -0.04 0.88 0.75 2fvtA1 VAL 73 H 0.03 0.77 0.39 -0.55 8.24 8.88 2fvtA1 VAL 73 HA 0.07 0.28 1.03 -0.75 4.13 4.76 2fvtA1 VAL 73 HB 0.12 -0.05 0.23 -0.04 2.12 2.38 2fvtA1 VAL 73 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.06 2fvtA1 VAL 73 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 2fvtA1 GLY 74 H 0.10 0.80 0.27 -0.55 8.43 9.05 2fvtA1 GLY 74 HA2 0.09 0.43 0.93 -0.51 4.01 4.95 2fvtA1 GLY 74 HA3 0.09 -0.06 0.37 -0.51 4.01 3.91 2fvtA1 THR 75 H 0.14 0.49 0.24 -0.55 8.28 8.60 2fvtA1 THR 75 HA 0.19 0.11 0.43 -0.75 4.39 4.36 2fvtA1 THR 75 HB 0.23 0.01 0.26 -0.04 4.32 4.79 2fvtA1 THR 75 HG23 0.39 0.04 0.05 -0.04 1.22 1.66 2fvtA1 GLY 76 H 0.15 -0.05 -0.44 -0.55 8.43 7.55 2fvtA1 GLY 76 HA2 0.23 0.08 0.31 -0.51 4.01 4.12 2fvtA1 GLY 76 HA3 0.15 0.15 0.49 -0.51 4.01 4.29 2fvtA1 ALA 77 H 0.10 0.25 0.27 -0.55 8.40 8.47 2fvtA1 ALA 77 HA 0.09 0.10 0.56 -0.75 4.34 4.34 2fvtA1 ALA 77 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 2fvtA1 ASP 78 H 0.09 0.21 -0.02 -0.55 8.40 8.14 2fvtA1 ASP 78 HA 0.07 0.22 0.90 -0.75 4.63 5.06 2fvtA1 ASP 78 HB2 0.05 0.02 -0.12 -0.04 2.71 2.62 2fvtA1 ASP 78 HB3 0.08 0.01 -0.05 -0.04 2.70 2.70 2fvtA1 VAL 79 H 0.08 0.18 0.05 -0.55 8.24 8.00 2fvtA1 VAL 79 HA 0.12 0.09 0.51 -0.75 4.13 4.11 2fvtA1 VAL 79 HB 0.05 0.01 0.14 -0.04 2.12 2.28 2fvtA1 VAL 79 HG13 0.03 0.00 -0.24 -0.04 0.97 0.73 2fvtA1 VAL 79 HG23 0.05 0.00 -0.09 -0.04 0.95 0.87 2fvtA1 TRP 80 H 0.30 0.24 0.12 -0.55 7.97 8.08 2fvtA1 TRP 80 HA 0.03 0.15 0.87 -0.75 4.62 4.92 2fvtA1 TRP 80 HB2 0.04 0.03 0.01 -0.04 3.23 3.27 2fvtA1 TRP 80 HB3 0.06 -0.01 0.15 -0.04 3.23 3.39 2fvtA1 TRP 80 HD1 0.04 0.04 -0.01 -0.04 7.22 7.25 2fvtA1 TRP 80 HE1 0.04 0.03 -0.00 -0.04 10.20 10.23 2fvtA1 TRP 80 HE3 0.08 0.01 -0.06 -0.04 7.59 7.58 2fvtA1 TRP 80 HZ2 0.06 0.05 0.02 -0.04 7.44 7.52 2fvtA1 TRP 80 HZ3 0.10 0.03 -0.07 -0.04 7.13 7.14 2fvtA1 TRP 80 HH2 0.08 0.10 0.00 -0.04 7.19 7.33 2fvtA1 ILE 81 H -0.32 0.20 0.06 -0.55 8.25 7.63 2fvtA1 ILE 81 HA -0.30 0.08 0.64 -0.75 4.18 3.86 2fvtA1 ILE 81 HB -0.14 0.01 -0.01 -0.04 1.89 1.71 2fvtA1 ILE 81 HG12 -0.13 -0.03 -0.05 -0.04 1.49 1.25 2fvtA1 ILE 81 HG13 -0.23 0.20 -0.29 -0.04 1.21 0.85 2fvtA1 ILE 81 HG23 -0.21 -0.01 0.03 -0.04 0.93 0.71 2fvtA1 ILE 81 HD13 -0.12 -0.03 0.03 -0.04 0.88 0.73 2fvtA1 ALA 82 H -0.43 0.13 0.13 -0.55 8.40 7.68 2fvtA1 ALA 82 HA -1.11 0.08 0.45 -0.75 4.34 3.00 2fvtA1 ALA 82 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 2fvtA1 PRO 83 HA -0.11 0.11 0.40 -0.51 4.44 4.33 2fvtA1 PRO 83 HB2 0.02 -0.21 0.05 -0.04 2.28 2.10 2fvtA1 PRO 83 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2fvtA1 PRO 83 HG2 0.13 0.05 0.11 -0.04 2.03 2.28 2fvtA1 PRO 83 HG3 0.03 0.12 0.13 -0.04 2.03 2.27 2fvtA1 PRO 83 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 2fvtA1 PRO 83 HD3 -0.43 0.24 0.26 -0.04 3.65 3.67 2fvtA1 ARG 84 H -0.04 0.19 0.18 -0.55 8.46 8.23 2fvtA1 ARG 84 HA -0.03 0.15 0.34 -0.75 4.34 4.05 2fvtA1 ARG 84 HB2 -0.03 0.07 0.16 -0.04 1.90 2.06 2fvtA1 ARG 84 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.84 2fvtA1 ARG 84 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 2fvtA1 ARG 84 HG3 -0.01 -0.01 -0.21 -0.04 1.67 1.40 2fvtA1 ARG 84 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 2fvtA1 ARG 84 HD3 -0.02 -0.01 0.07 -0.04 3.22 3.22 2fvtA1 GLN 85 H 0.00 0.09 -0.12 -0.55 8.47 7.89 2fvtA1 GLN 85 HA 0.01 0.13 0.36 -0.75 4.36 4.10 2fvtA1 GLN 85 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 2fvtA1 GLN 85 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 2fvtA1 GLN 85 HG2 0.02 0.06 0.02 -0.04 2.40 2.46 2fvtA1 GLN 85 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2fvtA1 GLN 85 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 2fvtA1 GLN 85 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2fvtA1 LEU 86 H 0.03 0.06 -0.26 -0.55 8.37 7.65 2fvtA1 LEU 86 HA 0.08 0.05 0.39 -0.75 4.35 4.12 2fvtA1 LEU 86 HB2 0.10 -0.05 0.08 -0.04 1.64 1.72 2fvtA1 LEU 86 HB3 0.05 0.12 0.04 -0.04 1.64 1.80 2fvtA1 LEU 86 HG 0.11 0.04 -0.23 -0.04 1.64 1.52 2fvtA1 LEU 86 HD13 0.17 -0.02 -0.05 -0.04 0.93 1.00 2fvtA1 LEU 86 HD23 0.26 0.00 -0.06 -0.04 0.89 1.05 2fvtA1 ARG 87 H -0.00 0.64 -0.24 -0.55 8.46 8.31 2fvtA1 ARG 87 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2fvtA1 ARG 87 HB2 -0.05 0.08 -0.07 -0.04 1.90 1.82 2fvtA1 ARG 87 HB3 -0.02 0.07 0.05 -0.04 1.80 1.86 2fvtA1 ARG 87 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.55 2fvtA1 ARG 87 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.57 2fvtA1 ARG 87 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 2fvtA1 ARG 87 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2fvtA1 GLU 88 H 0.01 0.52 -0.18 -0.55 8.60 8.40 2fvtA1 GLU 88 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2fvtA1 GLU 88 HB2 0.00 0.15 0.13 -0.04 2.09 2.33 2fvtA1 GLU 88 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2fvtA1 GLU 88 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 2fvtA1 GLU 88 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.26 2fvtA1 ALA 89 H 0.04 0.56 -0.14 -0.55 8.40 8.32 2fvtA1 ALA 89 HA 0.04 0.04 0.47 -0.75 4.34 4.13 2fvtA1 ALA 89 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2fvtA1 LEU 90 H 0.08 0.48 -0.17 -0.55 8.37 8.21 2fvtA1 LEU 90 HA 0.13 0.04 0.43 -0.75 4.35 4.19 2fvtA1 LEU 90 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 2fvtA1 LEU 90 HB3 -0.01 0.03 0.00 -0.04 1.64 1.63 2fvtA1 LEU 90 HG 0.08 0.17 0.07 -0.04 1.64 1.92 2fvtA1 LEU 90 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.75 2fvtA1 LEU 90 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.65 2fvtA1 ARG 91 H 0.03 0.35 -0.29 -0.55 8.46 7.99 2fvtA1 ARG 91 HA 0.01 0.13 0.46 -0.75 4.34 4.18 2fvtA1 ARG 91 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 2fvtA1 ARG 91 HB3 0.01 0.18 0.20 -0.04 1.80 2.15 2fvtA1 ARG 91 HG2 0.01 0.01 -0.18 -0.04 1.67 1.47 2fvtA1 ARG 91 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2fvtA1 ARG 91 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2fvtA1 ARG 91 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2fvtA1 GLY 92 H 0.04 0.33 -0.44 -0.55 8.43 7.81 2fvtA1 GLY 92 HA2 0.02 0.03 0.43 -0.51 4.01 3.98 2fvtA1 GLY 92 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 2fvtA1 VAL 93 H 0.06 0.30 -0.54 -0.55 8.24 7.51 2fvtA1 VAL 93 HA 0.05 0.12 0.74 -0.75 4.13 4.28 2fvtA1 VAL 93 HB 0.09 0.07 0.10 -0.04 2.12 2.34 2fvtA1 VAL 93 HG13 0.12 -0.00 0.08 -0.04 0.97 1.13 2fvtA1 VAL 93 HG23 0.24 0.03 0.00 -0.04 0.95 1.18 2fvtA1 ASN 94 H 0.02 0.30 -0.52 -0.55 8.53 7.78 2fvtA1 ASN 94 HA 0.01 0.04 0.29 -0.75 4.76 4.34 2fvtA1 ASN 94 HB2 0.01 0.31 0.12 -0.04 2.88 3.29 2fvtA1 ASN 94 HB3 0.01 -0.08 0.23 -0.04 2.79 2.91 2fvtA1 ASN 94 HD21 0.02 0.07 -0.47 -0.04 7.03 6.61 2fvtA1 ASN 94 HD22 0.01 -0.07 -0.10 -0.04 7.74 7.55 2fvtA1 VAL 95 H 0.02 0.26 -0.24 -0.55 8.24 7.72 2fvtA1 VAL 95 HA -0.01 0.31 0.64 -0.75 4.13 4.32 2fvtA1 VAL 95 HB -0.02 -0.07 0.00 -0.04 2.12 1.99 2fvtA1 VAL 95 HG13 -0.05 -0.04 -0.42 -0.04 0.97 0.41 2fvtA1 VAL 95 HG23 -0.02 0.07 -0.13 -0.04 0.95 0.83 2fvtA1 VAL 96 H -0.01 0.91 0.32 -0.55 8.24 8.91 2fvtA1 VAL 96 HA -0.01 0.03 0.56 -0.75 4.13 3.95 2fvtA1 VAL 96 HB -0.01 -0.08 0.28 -0.04 2.12 2.27 2fvtA1 VAL 96 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 2fvtA1 VAL 96 HG23 -0.00 0.05 0.04 -0.04 0.95 1.00 2fvtA1 LEU 97 H -0.01 0.24 0.23 -0.55 8.37 8.29 2fvtA1 LEU 97 HA -0.01 0.20 0.75 -0.75 4.35 4.54 2fvtA1 LEU 97 HB2 -0.01 0.05 0.00 -0.04 1.64 1.64 2fvtA1 LEU 97 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 2fvtA1 LEU 97 HG -0.00 -0.05 -0.31 -0.04 1.64 1.24 2fvtA1 LEU 97 HD13 0.01 0.03 -0.05 -0.04 0.93 0.87 2fvtA1 LEU 97 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 2fvtA1 ASP 98 H -0.00 0.67 0.36 -0.55 8.40 8.88 2fvtA1 ASP 98 HA -0.00 0.11 0.71 -0.75 4.63 4.69 2fvtA1 ASP 98 HB2 -0.00 0.07 -0.16 -0.04 2.71 2.57 2fvtA1 ASP 98 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 2fvtA1 THR 99 H 0.00 0.19 0.14 -0.55 8.28 8.06 2fvtA1 THR 99 HA 0.06 0.25 1.11 -0.75 4.39 5.05 2fvtA1 THR 99 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 2fvtA1 THR 99 HG23 0.09 0.07 -0.01 -0.04 1.22 1.34 2fvtA1 MET 100 H 0.06 0.80 0.38 -0.55 8.47 9.17 2fvtA1 MET 100 HA 0.03 0.13 0.79 -0.75 4.52 4.73 2fvtA1 MET 100 HB2 0.02 0.04 -0.39 -0.04 2.15 1.77 2fvtA1 MET 100 HB3 0.02 0.01 -0.17 -0.04 2.03 1.84 2fvtA1 MET 100 HG2 0.02 -0.01 0.06 -0.04 2.63 2.65 2fvtA1 MET 100 HG3 0.02 0.03 0.03 -0.04 2.56 2.60 2fvtA1 MET 100 HE3 0.00 0.01 -0.15 -0.04 2.10 1.93 2fvtA1 GLN 101 H 0.04 0.15 0.11 -0.55 8.47 8.22 2fvtA1 GLN 101 HA 0.07 0.11 0.73 -0.75 4.36 4.51 2fvtA1 GLN 101 HB2 0.04 -0.02 0.09 -0.04 2.15 2.21 2fvtA1 GLN 101 HB3 0.06 0.05 0.07 -0.04 2.02 2.17 2fvtA1 GLN 101 HG2 0.07 0.06 -0.22 -0.04 2.40 2.27 2fvtA1 GLN 101 HG3 0.05 -0.03 -0.04 -0.04 2.39 2.32 2fvtA1 GLN 101 HE21 0.06 -0.07 -0.20 -0.04 6.97 6.72 2fvtA1 GLN 101 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 2fvtA1 THR 102 H 0.06 0.33 0.20 -0.55 8.28 8.32 2fvtA1 THR 102 HA -0.04 0.07 0.18 -0.75 4.39 3.84 2fvtA1 THR 102 HB -0.40 0.01 0.07 -0.04 4.32 3.96 2fvtA1 THR 102 HG23 -0.38 0.02 -0.08 -0.04 1.22 0.74 2fvtA1 GLY 103 H -0.01 0.10 -0.21 -0.55 8.43 7.77 2fvtA1 GLY 103 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 2fvtA1 GLY 103 HA3 0.02 0.08 0.30 -0.51 4.01 3.89 2fvtA1 PRO 104 HA -0.00 0.07 0.42 -0.51 4.44 4.41 2fvtA1 PRO 104 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2fvtA1 PRO 104 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2fvtA1 PRO 104 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2fvtA1 PRO 104 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2fvtA1 PRO 104 HD2 0.01 0.16 -0.12 -0.04 3.68 3.70 2fvtA1 PRO 104 HD3 0.02 0.08 0.10 -0.04 3.65 3.81 2fvtA1 ALA 105 H -0.02 0.43 -0.53 -0.55 8.40 7.74 2fvtA1 ALA 105 HA -0.01 0.02 0.35 -0.75 4.34 3.94 2fvtA1 ALA 105 HB3 -0.03 0.03 -0.17 -0.04 1.41 1.19 2fvtA1 ILE 106 H -0.07 0.64 -0.10 -0.55 8.25 8.16 2fvtA1 ILE 106 HA -0.11 0.03 0.39 -0.75 4.18 3.74 2fvtA1 ILE 106 HB -0.06 0.18 0.19 -0.04 1.89 2.15 2fvtA1 ILE 106 HG12 -0.16 -0.04 -0.04 -0.04 1.49 1.20 2fvtA1 ILE 106 HG13 -0.14 0.35 0.07 -0.04 1.21 1.44 2fvtA1 ILE 106 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 2fvtA1 ILE 106 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.55 2fvtA1 ARG 107 H -0.02 0.34 -0.18 -0.55 8.46 8.04 2fvtA1 ARG 107 HA -0.03 0.08 0.43 -0.75 4.34 4.07 2fvtA1 ARG 107 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 2fvtA1 ARG 107 HB3 -0.02 -0.00 -0.00 -0.04 1.80 1.74 2fvtA1 ARG 107 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 2fvtA1 ARG 107 HG3 -0.01 0.07 0.03 -0.04 1.67 1.72 2fvtA1 ARG 107 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2fvtA1 ARG 107 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 2fvtA1 THR 108 H -0.01 0.66 -0.07 -0.55 8.28 8.30 2fvtA1 THR 108 HA -0.02 0.01 0.34 -0.75 4.39 3.97 2fvtA1 THR 108 HB 0.01 0.04 0.06 -0.04 4.32 4.39 2fvtA1 THR 108 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 2fvtA1 TYR 109 H 0.06 0.66 -0.28 -0.55 8.29 8.19 2fvtA1 TYR 109 HA -0.09 -0.02 0.40 -0.75 4.56 4.09 2fvtA1 TYR 109 HB2 -0.16 -0.04 0.02 -0.04 3.06 2.84 2fvtA1 TYR 109 HB3 -0.20 0.13 0.15 -0.04 2.98 3.01 2fvtA1 TYR 109 HD2 -0.22 -0.01 -0.13 -0.04 7.15 6.74 2fvtA1 TYR 109 HE2 -0.19 0.14 -0.11 -0.04 6.85 6.66 2fvtA1 ASN 110 H -0.04 0.54 -0.16 -0.55 8.53 8.32 2fvtA1 ASN 110 HA -0.32 0.04 0.38 -0.75 4.76 4.11 2fvtA1 ASN 110 HB2 -0.08 0.06 0.20 -0.04 2.88 3.01 2fvtA1 ASN 110 HB3 -0.07 0.10 0.20 -0.04 2.79 2.98 2fvtA1 ASN 110 HD21 -0.10 0.45 0.18 -0.04 7.03 7.51 2fvtA1 ASN 110 HD22 -0.07 -0.10 0.02 -0.04 7.74 7.54 2fvtA1 ILE 111 H -0.09 0.33 -0.48 -0.55 8.25 7.45 2fvtA1 ILE 111 HA -0.08 0.08 0.58 -0.75 4.18 4.01 2fvtA1 ILE 111 HB -0.05 0.11 0.18 -0.04 1.89 2.09 2fvtA1 ILE 111 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 2fvtA1 ILE 111 HG13 -0.05 0.33 0.04 -0.04 1.21 1.50 2fvtA1 ILE 111 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2fvtA1 ILE 111 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.71 2fvtA1 MET 112 H -0.10 0.63 0.07 -0.55 8.47 8.52 2fvtA1 MET 112 HA -0.06 0.02 0.39 -0.75 4.52 4.12 2fvtA1 MET 112 HB2 -0.04 0.11 0.09 -0.04 2.15 2.26 2fvtA1 MET 112 HB3 -0.04 -0.09 0.07 -0.04 2.03 1.93 2fvtA1 MET 112 HG2 -0.03 -0.04 0.00 -0.04 2.63 2.53 2fvtA1 MET 112 HG3 -0.03 0.15 0.08 -0.04 2.56 2.72 2fvtA1 MET 112 HE3 0.01 -0.00 -0.16 -0.04 2.10 1.91 2fvtA1 ILE 113 H -0.27 0.63 -0.22 -0.55 8.25 7.83 2fvtA1 ILE 113 HA -0.18 -0.03 0.43 -0.75 4.18 3.64 2fvtA1 ILE 113 HB -0.96 0.07 0.02 -0.04 1.89 0.98 2fvtA1 ILE 113 HG12 -0.30 -0.01 -0.22 -0.04 1.49 0.92 2fvtA1 ILE 113 HG13 -0.16 0.01 -0.19 -0.04 1.21 0.83 2fvtA1 ILE 113 HG23 -0.34 0.00 -0.05 -0.04 0.93 0.50 2fvtA1 ILE 113 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 2fvtA1 GLY 114 H -0.14 0.28 -0.34 -0.55 8.43 7.67 2fvtA1 GLY 114 HA2 -0.07 0.14 0.59 -0.51 4.01 4.17 2fvtA1 GLY 114 HA3 -0.07 0.03 0.26 -0.51 4.01 3.72 2fvtA1 GLU 115 H -0.08 0.08 -0.31 -0.55 8.60 7.74 2fvtA1 GLU 115 HA -0.04 0.07 0.43 -0.75 4.29 4.00 2fvtA1 GLU 115 HB2 -0.05 0.14 0.12 -0.04 2.09 2.26 2fvtA1 GLU 115 HB3 -0.04 -0.12 0.25 -0.04 1.99 2.04 2fvtA1 GLU 115 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 2fvtA1 GLU 115 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2fvtA1 ARG 116 H -0.04 0.37 0.16 -0.55 8.46 8.40 2fvtA1 ARG 116 HA -0.02 0.21 0.68 -0.75 4.34 4.47 2fvtA1 ARG 116 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 2fvtA1 ARG 116 HB3 -0.02 0.01 0.03 -0.04 1.80 1.79 2fvtA1 ARG 116 HG2 -0.03 0.02 0.15 -0.04 1.67 1.78 2fvtA1 ARG 116 HG3 -0.02 -0.13 0.02 -0.04 1.67 1.50 2fvtA1 ARG 116 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2fvtA1 ARG 116 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.06 2fvtA1 ARG 117 H -0.04 0.25 -0.02 -0.55 8.46 8.10 2fvtA1 ARG 117 HA -0.04 0.18 0.41 -0.75 4.34 4.14 2fvtA1 ARG 117 HB2 -0.01 0.22 0.00 -0.04 1.90 2.07 2fvtA1 ARG 117 HB3 -0.01 -0.06 0.21 -0.04 1.80 1.90 2fvtA1 ARG 117 HG2 -0.02 -0.09 -0.02 -0.04 1.67 1.51 2fvtA1 ARG 117 HG3 -0.04 0.23 0.10 -0.04 1.67 1.92 2fvtA1 ARG 117 HD2 -0.03 0.03 -0.13 -0.04 3.22 3.05 2fvtA1 ARG 117 HD3 -0.04 -0.23 -0.92 -0.04 3.22 2.00 2fvtA1 ARG 118 H -0.01 -0.05 -0.67 -0.55 8.46 7.18 2fvtA1 ARG 118 HA 0.01 0.35 0.84 -0.75 4.34 4.78 2fvtA1 ARG 118 HB2 -0.00 -0.14 0.07 -0.04 1.90 1.79 2fvtA1 ARG 118 HB3 0.00 0.08 0.13 -0.04 1.80 1.97 2fvtA1 ARG 118 HG2 0.00 0.06 -0.09 -0.04 1.67 1.60 2fvtA1 ARG 118 HG3 -0.01 0.26 -0.13 -0.04 1.67 1.75 2fvtA1 ARG 118 HD2 -0.00 -0.09 0.01 -0.04 3.22 3.09 2fvtA1 ARG 118 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2fvtA1 VAL 119 H 0.02 0.18 -0.39 -0.55 8.24 7.50 2fvtA1 VAL 119 HA 0.03 0.15 0.98 -0.75 4.13 4.53 2fvtA1 VAL 119 HB 0.01 -0.07 -0.09 -0.04 2.12 1.93 2fvtA1 VAL 119 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2fvtA1 VAL 119 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.79 2fvtA1 ALA 120 H 0.02 0.78 0.42 -0.55 8.40 9.07 2fvtA1 ALA 120 HA 0.08 0.45 1.06 -0.75 4.34 5.18 2fvtA1 ALA 120 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.32 2fvtA1 ALA 121 H -0.01 0.56 0.26 -0.55 8.40 8.66 2fvtA1 ALA 121 HA -0.10 0.16 1.08 -0.75 4.34 4.72 2fvtA1 ALA 121 HB3 -0.56 -0.01 0.01 -0.04 1.41 0.82 2fvtA1 ALA 122 H -0.06 0.78 0.27 -0.55 8.40 8.84 2fvtA1 ALA 122 HA -0.07 0.33 1.07 -0.75 4.34 4.92 2fvtA1 ALA 122 HB3 -0.25 -0.02 0.04 -0.04 1.41 1.14 2fvtA1 LEU 123 H 0.08 0.65 0.22 -0.55 8.37 8.77 2fvtA1 LEU 123 HA 0.16 0.07 1.03 -0.75 4.35 4.85 2fvtA1 LEU 123 HB2 -0.11 0.03 0.09 -0.04 1.64 1.61 2fvtA1 LEU 123 HB3 0.30 -0.00 -0.03 -0.04 1.64 1.86 2fvtA1 LEU 123 HG -0.09 0.01 -0.29 -0.04 1.64 1.22 2fvtA1 LEU 123 HD13 -0.28 0.01 -0.11 -0.04 0.93 0.51 2fvtA1 LEU 123 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 2fvtA1 ILE 124 H 0.26 0.56 0.33 -0.55 8.25 8.85 2fvtA1 ILE 124 HA 0.31 0.22 1.08 -0.75 4.18 5.04 2fvtA1 ILE 124 HB 0.18 -0.04 0.03 -0.04 1.89 2.02 2fvtA1 ILE 124 HG12 0.24 0.02 -0.19 -0.04 1.49 1.51 2fvtA1 ILE 124 HG13 0.29 0.02 -0.15 -0.04 1.21 1.32 2fvtA1 ILE 124 HG23 0.09 0.07 -0.11 -0.04 0.93 0.95 2fvtA1 ILE 124 HD13 0.06 -0.03 -0.21 -0.04 0.88 0.65 2fvtA1 ALA 125 H 0.31 0.84 0.35 -0.55 8.40 9.36 2fvtA1 ALA 125 HA 0.21 0.01 0.58 -0.75 4.34 4.39 2fvtA1 ALA 125 HB3 0.18 -0.00 0.18 -0.04 1.41 1.72 2fvtA1 VAL 126 H -0.02 0.08 0.21 -0.55 8.24 7.96 2fvtA1 VAL 126 HA 0.07 0.07 0.49 -0.75 4.13 4.00 2fvtA1 VAL 126 HB -0.01 0.05 -0.02 -0.04 2.12 2.10 2fvtA1 VAL 126 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 2fvtA1 VAL 126 HG23 -0.17 -0.02 0.09 -0.04 0.95 0.81 2fvtA1 PRO 127 HA 0.04 0.12 0.63 -0.51 4.44 4.72 2fvtA1 PRO 127 HB2 0.07 -0.06 0.23 -0.04 2.28 2.47 2fvtA1 PRO 127 HB3 0.06 0.12 0.13 -0.04 2.02 2.29 2fvtA1 PRO 127 HG2 0.05 0.02 0.12 -0.04 2.03 2.19 2fvtA1 PRO 127 HG3 0.04 0.16 0.16 -0.04 2.03 2.36 2fvtA1 PRO 127 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 2fvtA1 PRO 127 HD3 0.06 0.19 0.33 -0.04 3.65 4.19 2fvtA1 LEU 128 H 0.01 0.50 0.19 -0.55 8.37 8.53 2fvtA1 LEU 128 HA 0.02 0.11 0.38 -0.75 4.35 4.11 2fvtA1 LEU 128 HB2 -0.02 0.04 0.10 -0.04 1.64 1.71 2fvtA1 LEU 128 HB3 0.00 0.00 0.09 -0.04 1.64 1.69 2fvtA1 LEU 128 HG 0.01 0.03 0.02 -0.04 1.64 1.67 2fvtA1 LEU 128 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2fvtA1 LEU 128 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 2fvtA1 GLU 129 H 0.04 0.03 -0.36 -0.55 8.60 7.77 2fvtA1 GLU 129 HA 0.07 0.22 0.65 -0.75 4.29 4.48 2fvtA1 GLU 129 HB2 0.04 0.03 0.13 -0.04 2.09 2.24 2fvtA1 GLU 129 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 2fvtA1 GLU 129 HG2 0.01 0.06 0.03 -0.04 2.34 2.41 2fvtA1 GLU 129 HG3 0.03 -0.12 0.07 -0.04 2.34 2.28 2fvtA1 HIS 130 H 0.10 0.33 -0.56 -0.55 8.41 7.74 2fvtA1 HIS 130 HA 0.05 0.09 0.24 -0.75 4.63 4.25 2fvtA1 HIS 130 HB2 0.03 -0.03 0.12 -0.04 3.26 3.34 2fvtA1 HIS 130 HB3 0.01 0.04 -0.10 -0.04 3.20 3.11 2fvtA1 HIS 130 HD2 -0.02 -0.01 -0.27 -0.04 6.97 6.62 2fvtA1 HIS 130 HE1 -0.13 -0.04 -0.01 -0.04 7.75 7.51 2fvtA1 HIS 131 H 0.04 -0.05 -0.63 -0.55 8.41 7.23 2fvtA1 HIS 131 HA -0.22 0.07 0.61 -0.75 4.63 4.34 2fvtA1 HIS 131 HB2 -0.16 0.00 0.00 -0.04 3.26 3.07 2fvtA1 HIS 131 HB3 -0.09 -0.01 0.05 -0.04 3.20 3.11 2fvtA1 HIS 131 HD2 -0.70 -0.08 -0.03 -0.04 6.97 6.11 2fvtA1 HIS 131 HE1 -0.15 0.00 0.00 -0.04 7.75 7.56 2fvtA1 HIS 132 H -0.11 0.16 0.29 -0.55 8.41 8.21 2fvtA1 HIS 132 HA 0.14 0.18 0.83 -0.75 4.63 5.03 2fvtA1 HIS 132 HB2 0.09 -0.01 0.12 -0.04 3.26 3.41 2fvtA1 HIS 132 HB3 0.07 -0.03 -0.14 -0.04 3.20 3.06 2fvtA1 HIS 132 HD2 0.06 0.21 0.02 -0.04 6.97 7.21 2fvtA1 HIS 132 HE1 0.11 -0.06 0.00 -0.04 7.75 7.75 2fvtA1 HIS 133 H -0.26 -0.13 0.16 -0.55 8.41 7.64 2fvtA1 HIS 133 HA -0.04 0.02 0.34 -0.75 4.63 4.20 2fvtA1 HIS 133 HB2 0.03 0.28 -0.03 -0.04 3.26 3.50 2fvtA1 HIS 133 HB3 0.03 -0.07 0.12 -0.04 3.20 3.23 2fvtA1 HIS 133 HD2 0.05 0.02 -0.40 -0.04 6.97 6.59 2fvtA1 HIS 133 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2fvtA1 HIS 134 H 0.18 0.23 0.15 -0.55 8.41 8.42 2fvtA1 HIS 134 HA 0.08 0.09 0.41 -0.75 4.63 4.46 2fvtA1 HIS 134 HB2 -0.08 0.18 -0.10 -0.04 3.26 3.22 2fvtA1 HIS 134 HB3 -0.03 -0.04 -0.05 -0.04 3.20 3.04 2fvtA1 HIS 134 HD2 0.05 0.05 0.06 -0.04 6.97 7.08 2fvtA1 HIS 134 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2fvtA1 HIS 135 H -0.51 0.23 0.04 -0.55 8.41 7.62 2fvtA1 HIS 135 HA -0.04 0.28 0.79 -0.75 4.63 4.90 2fvtA1 HIS 135 HB2 -0.06 0.03 0.07 -0.04 3.26 3.27 2fvtA1 HIS 135 HB3 -0.06 0.03 -0.06 -0.04 3.20 3.06 2fvtA1 HIS 135 HD2 -0.09 -0.01 -0.01 -0.04 6.97 6.81 2fvtA1 HIS 135 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69