============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 22 1.040 2.620 4.078 -4.462 -99.200 -91.000 TRP6 22 1.020 1.472 2.597 -3.084 -99.200 -91.000 TYR 31 0.840 -10.854 8.779 -6.049 -99.200 -91.000 TYR 32 0.840 -1.463 6.871 -5.878 -99.200 -91.000 TYR 36 0.840 -4.457 -7.820 -6.086 -99.200 -91.000 PHE 48 1.000 -4.892 -2.873 -3.054 -99.200 -91.000 TYR 68 0.840 0.964 -11.904 -8.748 -99.200 -91.000 TYR 73 0.840 -4.696 3.045 -14.749 -99.200 -91.000 TYR 92 0.840 9.234 -7.696 -8.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttfA31 VAL 1 HA 0.00 -0.10 0.23 -0.75 4.13 3.51 1ttfA31 VAL 1 HB 0.00 -0.03 -0.03 -0.04 2.12 2.02 1ttfA31 VAL 1 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 1ttfA31 VAL 1 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1ttfA31 SER 2 H 0.01 0.15 0.13 -0.55 8.46 8.20 1ttfA31 SER 2 HA 0.01 0.08 0.59 -0.75 4.49 4.42 1ttfA31 SER 2 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 1ttfA31 SER 2 HB3 0.01 0.15 -0.33 -0.04 3.93 3.72 1ttfA31 ASP 3 H 0.02 0.01 0.19 -0.55 8.40 8.07 1ttfA31 ASP 3 HA 0.03 0.12 0.74 -0.75 4.63 4.76 1ttfA31 ASP 3 HB2 0.01 -0.02 -0.05 -0.04 2.71 2.61 1ttfA31 ASP 3 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1ttfA31 VAL 4 H 0.02 -0.16 0.19 -0.55 8.24 7.75 1ttfA31 VAL 4 HA 0.02 0.21 0.81 -0.75 4.13 4.41 1ttfA31 VAL 4 HB 0.02 0.03 0.10 -0.04 2.12 2.23 1ttfA31 VAL 4 HG13 0.01 0.03 0.05 -0.04 0.97 1.02 1ttfA31 VAL 4 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 1ttfA31 PRO 5 HA 0.17 0.05 0.25 -0.51 4.44 4.41 1ttfA31 PRO 5 HB2 0.09 0.00 -0.08 -0.04 2.28 2.25 1ttfA31 PRO 5 HB3 0.20 0.03 0.08 -0.04 2.02 2.29 1ttfA31 PRO 5 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1ttfA31 PRO 5 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 1ttfA31 PRO 5 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1ttfA31 PRO 5 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 1ttfA31 ARG 6 H 0.18 0.19 0.15 -0.55 8.46 8.43 1ttfA31 ARG 6 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1ttfA31 ARG 6 HB2 0.04 -0.11 0.11 -0.04 1.90 1.91 1ttfA31 ARG 6 HB3 0.05 0.27 -0.26 -0.04 1.80 1.82 1ttfA31 ARG 6 HG2 0.07 -0.09 -0.17 -0.04 1.67 1.44 1ttfA31 ARG 6 HG3 0.04 0.03 -0.37 -0.04 1.67 1.33 1ttfA31 ARG 6 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.12 1ttfA31 ARG 6 HD3 0.03 0.05 -0.12 -0.04 3.22 3.15 1ttfA31 ASP 7 H 0.06 0.14 0.11 -0.55 8.40 8.15 1ttfA31 ASP 7 HA 0.05 0.02 0.29 -0.75 4.63 4.24 1ttfA31 ASP 7 HB2 0.03 -0.07 -0.25 -0.04 2.71 2.39 1ttfA31 ASP 7 HB3 0.05 0.17 0.04 -0.04 2.70 2.92 1ttfA31 LEU 8 H 0.08 0.01 -0.10 -0.55 8.37 7.82 1ttfA31 LEU 8 HA 0.16 0.28 0.82 -0.75 4.35 4.86 1ttfA31 LEU 8 HB2 0.07 -0.04 0.08 -0.04 1.64 1.71 1ttfA31 LEU 8 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.59 1ttfA31 LEU 8 HG 0.17 0.09 -0.31 -0.04 1.64 1.55 1ttfA31 LEU 8 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1ttfA31 LEU 8 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1ttfA31 GLU 9 H 0.09 0.59 0.36 -0.55 8.60 9.09 1ttfA31 GLU 9 HA 0.02 0.03 0.53 -0.75 4.29 4.12 1ttfA31 GLU 9 HB2 0.05 -0.02 -0.51 -0.04 2.09 1.57 1ttfA31 GLU 9 HB3 0.04 0.05 -0.17 -0.04 1.99 1.87 1ttfA31 GLU 9 HG2 0.09 0.12 0.17 -0.04 2.34 2.68 1ttfA31 GLU 9 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.32 1ttfA31 VAL 10 H -0.05 0.14 0.15 -0.55 8.24 7.93 1ttfA31 VAL 10 HA -0.07 0.09 0.91 -0.75 4.13 4.31 1ttfA31 VAL 10 HB -0.06 0.02 0.03 -0.04 2.12 2.07 1ttfA31 VAL 10 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.76 1ttfA31 VAL 10 HG23 -0.71 -0.01 -0.06 -0.04 0.95 0.13 1ttfA31 VAL 11 H -0.02 0.35 0.27 -0.55 8.24 8.30 1ttfA31 VAL 11 HA 0.01 0.14 0.73 -0.75 4.13 4.26 1ttfA31 VAL 11 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 1ttfA31 VAL 11 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1ttfA31 VAL 11 HG23 -0.00 0.07 -0.02 -0.04 0.95 0.95 1ttfA31 ALA 12 H -0.01 0.21 0.26 -0.55 8.40 8.31 1ttfA31 ALA 12 HA 0.01 0.18 0.73 -0.75 4.34 4.50 1ttfA31 ALA 12 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1ttfA31 ALA 13 H 0.00 0.22 0.22 -0.55 8.40 8.29 1ttfA31 ALA 13 HA -0.02 0.09 0.87 -0.75 4.34 4.53 1ttfA31 ALA 13 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1ttfA31 THR 14 H -0.02 0.77 0.44 -0.55 8.28 8.92 1ttfA31 THR 14 HA -0.00 0.23 0.86 -0.75 4.39 4.72 1ttfA31 THR 14 HB -0.01 -0.10 -0.02 -0.04 4.32 4.15 1ttfA31 THR 14 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1ttfA31 PRO 15 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1ttfA31 PRO 15 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 1ttfA31 PRO 15 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1ttfA31 PRO 15 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1ttfA31 PRO 15 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1ttfA31 PRO 15 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 1ttfA31 PRO 15 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1ttfA31 THR 16 H -0.01 -0.10 -1.17 -0.55 8.28 6.45 1ttfA31 THR 16 HA -0.00 0.13 0.56 -0.75 4.39 4.32 1ttfA31 THR 16 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 1ttfA31 THR 16 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1ttfA31 SER 17 H -0.02 0.51 0.14 -0.55 8.46 8.55 1ttfA31 SER 17 HA -0.05 0.07 0.62 -0.75 4.49 4.37 1ttfA31 SER 17 HB2 -0.03 -0.07 -0.51 -0.04 3.95 3.30 1ttfA31 SER 17 HB3 -0.03 -0.01 -0.16 -0.04 3.93 3.68 1ttfA31 LEU 18 H -0.09 0.82 0.39 -0.55 8.37 8.95 1ttfA31 LEU 18 HA -0.06 0.08 1.05 -0.75 4.35 4.67 1ttfA31 LEU 18 HB2 -0.12 -0.03 -0.12 -0.04 1.64 1.34 1ttfA31 LEU 18 HB3 -0.16 0.00 0.02 -0.04 1.64 1.46 1ttfA31 LEU 18 HG -0.11 0.04 -0.23 -0.04 1.64 1.29 1ttfA31 LEU 18 HD13 -0.07 0.01 0.05 -0.04 0.93 0.88 1ttfA31 LEU 18 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.48 1ttfA31 LEU 19 H -0.05 0.38 0.33 -0.55 8.37 8.49 1ttfA31 LEU 19 HA -0.02 0.21 1.16 -0.75 4.35 4.96 1ttfA31 LEU 19 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.56 1ttfA31 LEU 19 HB3 -0.01 -0.15 0.16 -0.04 1.64 1.60 1ttfA31 LEU 19 HG -0.01 0.00 0.05 -0.04 1.64 1.64 1ttfA31 LEU 19 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1ttfA31 LEU 19 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1ttfA31 ILE 20 H 0.05 0.45 0.31 -0.55 8.25 8.50 1ttfA31 ILE 20 HA 0.01 0.12 1.06 -0.75 4.18 4.61 1ttfA31 ILE 20 HB 0.01 0.03 0.02 -0.04 1.89 1.91 1ttfA31 ILE 20 HG12 0.19 -0.01 -0.12 -0.04 1.49 1.51 1ttfA31 ILE 20 HG13 0.33 0.05 -0.42 -0.04 1.21 1.13 1ttfA31 ILE 20 HG23 -0.07 0.01 -0.31 -0.04 0.93 0.52 1ttfA31 ILE 20 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.61 1ttfA31 SER 21 H 0.14 0.42 0.31 -0.55 8.46 8.78 1ttfA31 SER 21 HA 0.17 0.05 0.77 -0.75 4.49 4.72 1ttfA31 SER 21 HB2 -0.03 0.13 0.04 -0.04 3.95 4.05 1ttfA31 SER 21 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 1ttfA31 TRP 22 H -0.28 0.44 0.19 -0.55 7.97 7.77 1ttfA31 TRP 22 HA -0.01 0.46 0.91 -0.75 4.62 5.22 1ttfA31 TRP 22 HB2 0.02 -0.05 0.12 -0.04 3.23 3.28 1ttfA31 TRP 22 HB3 0.00 -0.10 -0.15 -0.04 3.23 2.94 1ttfA31 TRP 22 HD1 0.05 -0.16 0.18 -0.04 7.22 7.26 1ttfA31 TRP 22 HE1 -0.49 -0.01 0.04 -0.04 10.20 9.69 1ttfA31 TRP 22 HE3 -0.02 -0.21 -0.27 -0.04 7.59 7.05 1ttfA31 TRP 22 HZ2 -0.25 0.02 -0.17 -0.04 7.44 7.00 1ttfA31 TRP 22 HZ3 -0.01 -0.07 -0.38 -0.04 7.13 6.63 1ttfA31 TRP 22 HH2 -0.05 -0.01 -0.36 -0.04 7.19 6.74 1ttfA31 ASP 23 H 0.48 0.02 0.20 -0.55 8.40 8.54 1ttfA31 ASP 23 HA -0.23 0.22 0.91 -0.75 4.63 4.78 1ttfA31 ASP 23 HB2 0.03 0.11 -0.13 -0.04 2.71 2.68 1ttfA31 ASP 23 HB3 0.13 -0.23 0.05 -0.04 2.70 2.61 1ttfA31 ALA 24 H -0.11 0.17 0.05 -0.55 8.40 7.96 1ttfA31 ALA 24 HA -0.04 0.12 0.76 -0.75 4.34 4.43 1ttfA31 ALA 24 HB3 -0.23 0.05 -0.07 -0.04 1.41 1.12 1ttfA31 PRO 25 HA 0.03 0.03 0.27 -0.51 4.44 4.26 1ttfA31 PRO 25 HB2 0.05 -0.10 -0.05 -0.04 2.28 2.14 1ttfA31 PRO 25 HB3 0.05 0.08 -0.07 -0.04 2.02 2.04 1ttfA31 PRO 25 HG2 0.14 -0.01 -0.05 -0.04 2.03 2.07 1ttfA31 PRO 25 HG3 0.12 0.10 -0.12 -0.04 2.03 2.09 1ttfA31 PRO 25 HD2 0.20 0.14 0.10 -0.04 3.68 4.08 1ttfA31 PRO 25 HD3 0.21 0.10 -0.07 -0.04 3.65 3.85 1ttfA31 ALA 26 H 0.01 0.12 0.18 -0.55 8.40 8.17 1ttfA31 ALA 26 HA -0.01 0.20 0.58 -0.75 4.34 4.35 1ttfA31 ALA 26 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 1ttfA31 VAL 27 H 0.02 -0.03 -0.11 -0.55 8.24 7.57 1ttfA31 VAL 27 HA 0.00 0.04 0.35 -0.75 4.13 3.77 1ttfA31 VAL 27 HB 0.02 0.01 -0.16 -0.04 2.12 1.94 1ttfA31 VAL 27 HG13 0.00 0.02 -0.02 -0.04 0.97 0.92 1ttfA31 VAL 27 HG23 0.01 0.01 0.07 -0.04 0.95 0.99 1ttfA31 THR 28 H -0.00 0.07 0.07 -0.55 8.28 7.87 1ttfA31 THR 28 HA 0.00 0.18 0.55 -0.75 4.39 4.37 1ttfA31 THR 28 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1ttfA31 THR 28 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 1ttfA31 VAL 29 H 0.02 0.41 0.06 -0.55 8.24 8.18 1ttfA31 VAL 29 HA -0.02 -0.06 0.61 -0.75 4.13 3.90 1ttfA31 VAL 29 HB 0.13 0.02 -0.02 -0.04 2.12 2.20 1ttfA31 VAL 29 HG13 0.12 -0.03 -0.34 -0.04 0.97 0.68 1ttfA31 VAL 29 HG23 0.10 -0.01 -0.24 -0.04 0.95 0.77 1ttfA31 ARG 30 H -0.17 0.07 0.28 -0.55 8.46 8.09 1ttfA31 ARG 30 HA -0.19 0.03 0.37 -0.75 4.34 3.80 1ttfA31 ARG 30 HB2 -0.89 0.19 0.21 -0.04 1.90 1.36 1ttfA31 ARG 30 HB3 -1.39 -0.04 0.01 -0.04 1.80 0.34 1ttfA31 ARG 30 HG2 -0.21 -0.08 -0.05 -0.04 1.67 1.29 1ttfA31 ARG 30 HG3 -0.28 0.02 -0.14 -0.04 1.67 1.23 1ttfA31 ARG 30 HD2 -0.16 -0.04 0.01 -0.04 3.22 3.00 1ttfA31 ARG 30 HD3 -0.10 0.04 -0.03 -0.04 3.22 3.08 1ttfA31 TYR 31 H -0.47 0.48 0.20 -0.55 8.29 7.95 1ttfA31 TYR 31 HA 0.13 -0.08 0.66 -0.75 4.56 4.52 1ttfA31 TYR 31 HB2 0.07 0.07 -0.05 -0.04 3.06 3.11 1ttfA31 TYR 31 HB3 0.06 0.05 -0.01 -0.04 2.98 3.04 1ttfA31 TYR 31 HD2 0.03 0.04 -0.15 -0.04 7.15 7.03 1ttfA31 TYR 31 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1ttfA31 TYR 32 H 0.35 0.52 0.31 -0.55 8.29 8.93 1ttfA31 TYR 32 HA 0.11 0.11 0.96 -0.75 4.56 4.98 1ttfA31 TYR 32 HB2 0.16 0.20 0.10 -0.04 3.06 3.48 1ttfA31 TYR 32 HB3 0.07 -0.04 -0.05 -0.04 2.98 2.91 1ttfA31 TYR 32 HD2 0.03 -0.08 -0.14 -0.04 7.15 6.92 1ttfA31 TYR 32 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.86 1ttfA31 ARG 33 H -0.09 0.25 0.16 -0.55 8.46 8.23 1ttfA31 ARG 33 HA -0.07 0.13 0.91 -0.75 4.34 4.55 1ttfA31 ARG 33 HB2 -0.00 0.04 -0.09 -0.04 1.90 1.81 1ttfA31 ARG 33 HB3 0.03 0.09 0.21 -0.04 1.80 2.09 1ttfA31 ARG 33 HG2 -0.06 -0.07 -0.20 -0.04 1.67 1.30 1ttfA31 ARG 33 HG3 -0.06 0.06 -0.20 -0.04 1.67 1.43 1ttfA31 ARG 33 HD2 -0.08 0.00 -0.06 -0.04 3.22 3.03 1ttfA31 ARG 33 HD3 -0.12 -0.01 -0.11 -0.04 3.22 2.95 1ttfA31 ILE 34 H -0.35 0.52 0.24 -0.55 8.25 8.10 1ttfA31 ILE 34 HA -0.16 0.21 1.04 -0.75 4.18 4.52 1ttfA31 ILE 34 HB -1.13 0.08 0.10 -0.04 1.89 0.90 1ttfA31 ILE 34 HG12 -0.59 -0.00 -0.11 -0.04 1.49 0.74 1ttfA31 ILE 34 HG13 -0.39 -0.07 -0.22 -0.04 1.21 0.50 1ttfA31 ILE 34 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1ttfA31 ILE 34 HD13 -0.53 0.03 -0.07 -0.04 0.88 0.27 1ttfA31 THR 35 H 0.03 0.62 0.41 -0.55 8.28 8.80 1ttfA31 THR 35 HA 0.21 0.19 0.97 -0.75 4.39 5.01 1ttfA31 THR 35 HB 0.03 0.00 -0.09 -0.04 4.32 4.22 1ttfA31 THR 35 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.80 1ttfA31 TYR 36 H 0.06 0.61 0.28 -0.55 8.29 8.69 1ttfA31 TYR 36 HA 0.12 0.22 1.04 -0.75 4.56 5.19 1ttfA31 TYR 36 HB2 0.10 -0.02 -0.05 -0.04 3.06 3.05 1ttfA31 TYR 36 HB3 0.07 -0.01 -0.11 -0.04 2.98 2.89 1ttfA31 TYR 36 HD2 0.15 -0.09 -0.08 -0.04 7.15 7.09 1ttfA31 TYR 36 HE2 0.08 0.06 -0.25 -0.04 6.85 6.71 1ttfA31 GLY 37 H 0.22 0.58 0.23 -0.55 8.43 8.92 1ttfA31 GLY 37 HA2 0.03 -0.09 0.83 -0.51 4.01 4.27 1ttfA31 GLY 37 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1ttfA31 GLU 38 H -0.14 0.17 0.14 -0.55 8.60 8.23 1ttfA31 GLU 38 HA -0.44 0.07 0.40 -0.75 4.29 3.57 1ttfA31 GLU 38 HB2 -0.15 0.01 0.05 -0.04 2.09 1.96 1ttfA31 GLU 38 HB3 -0.18 -0.02 0.14 -0.04 1.99 1.89 1ttfA31 GLU 38 HG2 -0.52 0.14 0.09 -0.04 2.34 2.01 1ttfA31 GLU 38 HG3 -0.48 -0.09 0.11 -0.04 2.34 1.84 1ttfA31 THR 39 H -0.11 0.14 0.07 -0.55 8.28 7.83 1ttfA31 THR 39 HA -0.02 0.15 0.48 -0.75 4.39 4.25 1ttfA31 THR 39 HB -0.03 0.02 0.03 -0.04 4.32 4.29 1ttfA31 THR 39 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1ttfA31 GLY 40 H -0.01 0.18 0.08 -0.55 8.43 8.13 1ttfA31 GLY 40 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1ttfA31 GLY 40 HA3 -0.02 0.14 0.56 -0.51 4.01 4.19 1ttfA31 GLY 41 H -0.03 0.28 -0.96 -0.55 8.43 7.18 1ttfA31 GLY 41 HA2 -0.02 0.05 0.14 -0.51 4.01 3.66 1ttfA31 GLY 41 HA3 -0.02 0.12 0.39 -0.51 4.01 3.99 1ttfA31 ASN 42 H -0.03 0.11 -0.42 -0.55 8.53 7.65 1ttfA31 ASN 42 HA -0.02 0.13 0.37 -0.75 4.76 4.48 1ttfA31 ASN 42 HB2 -0.03 -0.02 0.00 -0.04 2.88 2.79 1ttfA31 ASN 42 HB3 -0.03 0.03 -0.09 -0.04 2.79 2.66 1ttfA31 ASN 42 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1ttfA31 ASN 42 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 1ttfA31 SER 43 H -0.04 -0.08 -0.68 -0.55 8.46 7.12 1ttfA31 SER 43 HA -0.03 0.15 0.33 -0.75 4.49 4.18 1ttfA31 SER 43 HB2 -0.03 0.01 0.04 -0.04 3.95 3.93 1ttfA31 SER 43 HB3 -0.03 0.18 0.03 -0.04 3.93 4.07 1ttfA31 PRO 44 HA -0.06 -0.13 0.49 -0.51 4.44 4.23 1ttfA31 PRO 44 HB2 -0.08 0.06 -0.14 -0.04 2.28 2.08 1ttfA31 PRO 44 HB3 -0.05 -0.00 -0.02 -0.04 2.02 1.91 1ttfA31 PRO 44 HG2 -0.05 0.05 -0.00 -0.04 2.03 1.99 1ttfA31 PRO 44 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 1ttfA31 PRO 44 HD2 -0.04 0.15 0.06 -0.04 3.68 3.81 1ttfA31 PRO 44 HD3 -0.03 0.20 -0.11 -0.04 3.65 3.66 1ttfA31 VAL 45 H -0.10 0.02 0.45 -0.55 8.24 8.07 1ttfA31 VAL 45 HA -0.09 0.06 0.47 -0.75 4.13 3.81 1ttfA31 VAL 45 HB -0.72 0.02 0.35 -0.04 2.12 1.72 1ttfA31 VAL 45 HG13 0.08 -0.00 0.02 -0.04 0.97 1.02 1ttfA31 VAL 45 HG23 0.16 -0.03 0.08 -0.04 0.95 1.12 1ttfA31 GLN 46 H -0.93 0.36 0.27 -0.55 8.47 7.62 1ttfA31 GLN 46 HA -0.17 0.09 0.38 -0.75 4.36 3.91 1ttfA31 GLN 46 HB2 -0.14 -0.00 -0.43 -0.04 2.15 1.54 1ttfA31 GLN 46 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1ttfA31 GLN 46 HG2 -0.02 -0.14 0.23 -0.04 2.40 2.42 1ttfA31 GLN 46 HG3 -0.05 0.20 0.26 -0.04 2.39 2.76 1ttfA31 GLN 46 HE21 0.02 -0.04 0.06 -0.04 6.97 6.97 1ttfA31 GLN 46 HE22 0.01 -0.02 0.08 -0.04 7.69 7.71 1ttfA31 GLU 47 H 0.04 0.20 0.22 -0.55 8.60 8.51 1ttfA31 GLU 47 HA 0.39 0.20 0.97 -0.75 4.29 5.10 1ttfA31 GLU 47 HB2 0.06 -0.03 -0.05 -0.04 2.09 2.03 1ttfA31 GLU 47 HB3 0.06 0.15 0.15 -0.04 1.99 2.31 1ttfA31 GLU 47 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.17 1ttfA31 GLU 47 HG3 -0.03 0.02 -0.55 -0.04 2.34 1.74 1ttfA31 PHE 48 H 0.17 0.50 0.25 -0.55 8.34 8.71 1ttfA31 PHE 48 HA 0.04 0.01 0.54 -0.75 4.62 4.45 1ttfA31 PHE 48 HB2 0.05 0.04 0.05 -0.04 3.15 3.25 1ttfA31 PHE 48 HB3 0.10 0.19 -0.09 -0.04 3.06 3.22 1ttfA31 PHE 48 HD2 0.14 -0.01 -0.25 -0.04 7.28 7.12 1ttfA31 PHE 48 HE2 -0.03 -0.02 -0.18 -0.04 7.38 7.10 1ttfA31 PHE 48 HZ -0.09 -0.04 -0.20 -0.04 7.32 6.94 1ttfA31 THR 49 H 0.08 0.14 0.21 -0.55 8.28 8.15 1ttfA31 THR 49 HA -0.08 0.14 1.03 -0.75 4.39 4.72 1ttfA31 THR 49 HB -0.03 0.07 0.16 -0.04 4.32 4.49 1ttfA31 THR 49 HG23 -0.04 -0.02 0.10 -0.04 1.22 1.22 1ttfA31 VAL 50 H 0.09 0.38 0.26 -0.55 8.24 8.42 1ttfA31 VAL 50 HA 0.11 0.19 0.82 -0.75 4.13 4.49 1ttfA31 VAL 50 HB 0.13 0.08 -0.02 -0.04 2.12 2.26 1ttfA31 VAL 50 HG13 0.19 0.02 -0.23 -0.04 0.97 0.92 1ttfA31 VAL 50 HG23 0.13 -0.01 -0.12 -0.04 0.95 0.91 1ttfA31 PRO 51 HA 0.15 0.13 0.56 -0.51 4.44 4.76 1ttfA31 PRO 51 HB2 0.04 -0.10 0.16 -0.04 2.28 2.33 1ttfA31 PRO 51 HB3 0.07 0.13 0.20 -0.04 2.02 2.38 1ttfA31 PRO 51 HG2 0.04 0.02 0.15 -0.04 2.03 2.21 1ttfA31 PRO 51 HG3 0.06 0.08 0.15 -0.04 2.03 2.27 1ttfA31 PRO 51 HD2 0.08 0.12 0.26 -0.04 3.68 4.10 1ttfA31 PRO 51 HD3 0.09 0.17 0.23 -0.04 3.65 4.10 1ttfA31 GLY 52 H 0.18 0.19 0.22 -0.55 8.43 8.47 1ttfA31 GLY 52 HA2 -0.17 0.07 0.30 -0.51 4.01 3.70 1ttfA31 GLY 52 HA3 0.14 0.02 0.24 -0.51 4.01 3.90 1ttfA31 SER 53 H 0.01 -0.17 -1.18 -0.55 8.46 6.57 1ttfA31 SER 53 HA -0.07 0.09 0.34 -0.75 4.49 4.10 1ttfA31 SER 53 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.87 1ttfA31 SER 53 HB3 -0.03 -0.02 -0.09 -0.04 3.93 3.74 1ttfA31 LYS 54 H -0.06 0.58 -0.08 -0.55 8.42 8.30 1ttfA31 LYS 54 HA -0.14 -0.02 0.56 -0.75 4.32 3.96 1ttfA31 LYS 54 HB2 -0.04 0.04 0.02 -0.04 1.87 1.84 1ttfA31 LYS 54 HB3 -0.08 -0.02 0.09 -0.04 1.79 1.74 1ttfA31 LYS 54 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 1ttfA31 LYS 54 HG3 0.00 0.09 0.12 -0.04 1.46 1.64 1ttfA31 LYS 54 HD2 0.03 -0.03 0.06 -0.04 1.69 1.70 1ttfA31 LYS 54 HD3 0.04 0.03 0.04 -0.04 1.68 1.75 1ttfA31 LYS 54 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1ttfA31 LYS 54 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1ttfA31 SER 55 H -0.28 0.08 0.18 -0.55 8.46 7.89 1ttfA31 SER 55 HA -1.04 0.24 0.59 -0.75 4.49 3.53 1ttfA31 SER 55 HB2 -0.30 0.02 0.05 -0.04 3.95 3.68 1ttfA31 SER 55 HB3 -0.35 -0.03 -0.01 -0.04 3.93 3.49 1ttfA31 THR 56 H -0.34 0.05 -0.03 -0.55 8.28 7.41 1ttfA31 THR 56 HA -0.23 0.18 0.96 -0.75 4.39 4.55 1ttfA31 THR 56 HB -0.05 0.04 0.10 -0.04 4.32 4.37 1ttfA31 THR 56 HG23 -0.15 -0.02 -0.19 -0.04 1.22 0.82 1ttfA31 ALA 57 H 0.12 0.55 0.31 -0.55 8.40 8.83 1ttfA31 ALA 57 HA 0.14 0.10 0.58 -0.75 4.34 4.40 1ttfA31 ALA 57 HB3 0.44 0.02 -0.19 -0.04 1.41 1.64 1ttfA31 THR 58 H 0.09 0.23 0.12 -0.55 8.28 8.17 1ttfA31 THR 58 HA -0.02 0.21 1.07 -0.75 4.39 4.91 1ttfA31 THR 58 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1ttfA31 THR 58 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.11 1ttfA31 ILE 59 H -0.13 0.43 0.27 -0.55 8.25 8.27 1ttfA31 ILE 59 HA -0.34 0.21 0.92 -0.75 4.18 4.21 1ttfA31 ILE 59 HB -0.48 0.00 -0.14 -0.04 1.89 1.24 1ttfA31 ILE 59 HG12 -0.15 -0.04 -0.33 -0.04 1.49 0.93 1ttfA31 ILE 59 HG13 -0.19 0.01 -0.05 -0.04 1.21 0.95 1ttfA31 ILE 59 HG23 -1.12 0.01 -0.06 -0.04 0.93 -0.28 1ttfA31 ILE 59 HD13 -0.30 0.01 -0.17 -0.04 0.88 0.38 1ttfA31 SER 60 H -0.21 0.26 0.16 -0.55 8.46 8.12 1ttfA31 SER 60 HA -0.08 0.04 0.73 -0.75 4.49 4.43 1ttfA31 SER 60 HB2 -0.08 -0.02 -0.12 -0.04 3.95 3.69 1ttfA31 SER 60 HB3 -0.04 0.04 0.00 -0.04 3.93 3.89 1ttfA31 GLY 61 H -0.01 0.18 0.06 -0.55 8.43 8.11 1ttfA31 GLY 61 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1ttfA31 GLY 61 HA3 0.03 0.11 0.54 -0.51 4.01 4.18 1ttfA31 LEU 62 H 0.03 -0.01 -0.12 -0.55 8.37 7.73 1ttfA31 LEU 62 HA 0.15 0.26 0.74 -0.75 4.35 4.75 1ttfA31 LEU 62 HB2 0.16 -0.02 0.02 -0.04 1.64 1.76 1ttfA31 LEU 62 HB3 0.07 0.08 -0.30 -0.04 1.64 1.44 1ttfA31 LEU 62 HG 0.03 0.06 -0.19 -0.04 1.64 1.50 1ttfA31 LEU 62 HD13 -0.04 0.01 -0.23 -0.04 0.93 0.63 1ttfA31 LEU 62 HD23 -0.07 -0.04 -0.36 -0.04 0.89 0.38 1ttfA31 LYS 63 H 0.15 0.09 -0.11 -0.55 8.42 8.00 1ttfA31 LYS 63 HA 0.07 0.11 0.45 -0.75 4.32 4.19 1ttfA31 LYS 63 HB2 0.09 0.09 -0.42 -0.04 1.87 1.58 1ttfA31 LYS 63 HB3 0.11 -0.04 -0.00 -0.04 1.79 1.82 1ttfA31 LYS 63 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1ttfA31 LYS 63 HG3 0.05 0.10 -0.04 -0.04 1.46 1.53 1ttfA31 LYS 63 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1ttfA31 LYS 63 HD3 0.04 0.10 0.16 -0.04 1.68 1.94 1ttfA31 LYS 63 HE2 0.04 0.08 -0.01 -0.04 2.99 3.06 1ttfA31 LYS 63 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1ttfA31 PRO 64 HA 0.08 0.03 0.39 -0.51 4.44 4.43 1ttfA31 PRO 64 HB2 0.04 0.04 -0.07 -0.04 2.28 2.25 1ttfA31 PRO 64 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1ttfA31 PRO 64 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 1ttfA31 PRO 64 HG3 0.02 0.06 0.00 -0.04 2.03 2.07 1ttfA31 PRO 64 HD2 0.04 0.16 0.14 -0.04 3.68 3.97 1ttfA31 PRO 64 HD3 0.04 0.04 0.01 -0.04 3.65 3.70 1ttfA31 GLY 65 H 0.09 0.12 0.17 -0.55 8.43 8.26 1ttfA31 GLY 65 HA2 0.05 -0.10 0.32 -0.51 4.01 3.78 1ttfA31 GLY 65 HA3 0.05 0.11 0.62 -0.51 4.01 4.28 1ttfA31 VAL 66 H 0.12 0.48 0.15 -0.55 8.24 8.44 1ttfA31 VAL 66 HA 0.03 -0.01 0.50 -0.75 4.13 3.90 1ttfA31 VAL 66 HB 0.05 0.20 -0.41 -0.04 2.12 1.91 1ttfA31 VAL 66 HG13 0.11 0.05 -0.12 -0.04 0.97 0.96 1ttfA31 VAL 66 HG23 -0.05 -0.03 0.09 -0.04 0.95 0.92 1ttfA31 ASP 67 H 0.00 0.11 0.17 -0.55 8.40 8.13 1ttfA31 ASP 67 HA 0.08 -0.00 0.57 -0.75 4.63 4.52 1ttfA31 ASP 67 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 1ttfA31 ASP 67 HB3 -0.03 -0.06 0.08 -0.04 2.70 2.65 1ttfA31 TYR 68 H 0.18 0.50 0.41 -0.55 8.29 8.83 1ttfA31 TYR 68 HA 0.07 0.04 0.74 -0.75 4.56 4.66 1ttfA31 TYR 68 HB2 0.13 -0.02 -0.08 -0.04 3.06 3.05 1ttfA31 TYR 68 HB3 0.12 -0.05 -0.15 -0.04 2.98 2.86 1ttfA31 TYR 68 HD2 0.09 0.07 -0.21 -0.04 7.15 7.06 1ttfA31 TYR 68 HE2 0.11 0.02 -0.18 -0.04 6.85 6.76 1ttfA31 THR 69 H 0.17 0.38 0.04 -0.55 8.28 8.32 1ttfA31 THR 69 HA 0.13 0.11 1.09 -0.75 4.39 4.97 1ttfA31 THR 69 HB 0.07 0.05 0.14 -0.04 4.32 4.54 1ttfA31 THR 69 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.16 1ttfA31 ILE 70 H 0.13 0.32 0.26 -0.55 8.25 8.40 1ttfA31 ILE 70 HA 0.13 0.22 0.93 -0.75 4.18 4.71 1ttfA31 ILE 70 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1ttfA31 ILE 70 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 1ttfA31 ILE 70 HG13 0.07 0.16 0.14 -0.04 1.21 1.54 1ttfA31 ILE 70 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.78 1ttfA31 ILE 70 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.54 1ttfA31 THR 71 H 0.05 0.40 0.37 -0.55 8.28 8.55 1ttfA31 THR 71 HA 0.01 0.09 0.83 -0.75 4.39 4.57 1ttfA31 THR 71 HB 0.08 0.00 -0.05 -0.04 4.32 4.31 1ttfA31 THR 71 HG23 0.20 0.02 -0.13 -0.04 1.22 1.27 1ttfA31 VAL 72 H -0.04 0.52 0.36 -0.55 8.24 8.52 1ttfA31 VAL 72 HA -0.06 0.30 1.11 -0.75 4.13 4.73 1ttfA31 VAL 72 HB -0.25 -0.00 -0.03 -0.04 2.12 1.79 1ttfA31 VAL 72 HG13 -0.41 -0.02 -0.20 -0.04 0.97 0.30 1ttfA31 VAL 72 HG23 -0.16 0.01 0.06 -0.04 0.95 0.82 1ttfA31 TYR 73 H 0.01 0.81 0.32 -0.55 8.29 8.89 1ttfA31 TYR 73 HA -0.14 0.09 1.01 -0.75 4.56 4.76 1ttfA31 TYR 73 HB2 -0.09 0.08 0.16 -0.04 3.06 3.16 1ttfA31 TYR 73 HB3 -0.08 0.00 0.01 -0.04 2.98 2.87 1ttfA31 TYR 73 HD2 -0.06 -0.03 -0.26 -0.04 7.15 6.76 1ttfA31 TYR 73 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.67 1ttfA31 ALA 74 H -0.30 0.18 0.07 -0.55 8.40 7.81 1ttfA31 ALA 74 HA -0.76 0.08 0.72 -0.75 4.34 3.62 1ttfA31 ALA 74 HB3 -0.36 0.02 0.07 -0.04 1.41 1.09 1ttfA31 VAL 75 H -0.12 0.46 0.34 -0.55 8.24 8.37 1ttfA31 VAL 75 HA -0.03 0.09 0.98 -0.75 4.13 4.43 1ttfA31 VAL 75 HB 0.17 0.10 0.26 -0.04 2.12 2.62 1ttfA31 VAL 75 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1ttfA31 VAL 75 HG23 0.11 -0.01 -0.16 -0.04 0.95 0.84 1ttfA31 THR 76 H -0.05 0.17 0.14 -0.55 8.28 7.99 1ttfA31 THR 76 HA -0.10 -0.09 0.89 -0.75 4.39 4.34 1ttfA31 THR 76 HB -0.03 0.03 0.04 -0.04 4.32 4.33 1ttfA31 THR 76 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1ttfA31 GLY 77 H -0.05 0.24 0.07 -0.55 8.43 8.14 1ttfA31 GLY 77 HA2 -0.03 -0.06 0.40 -0.51 4.01 3.81 1ttfA31 GLY 77 HA3 -0.06 0.15 0.34 -0.51 4.01 3.93 1ttfA31 ARG 78 H -0.02 0.06 0.12 -0.55 8.46 8.07 1ttfA31 ARG 78 HA -0.01 0.21 0.77 -0.75 4.34 4.55 1ttfA31 ARG 78 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1ttfA31 ARG 78 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 1ttfA31 ARG 78 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1ttfA31 ARG 78 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.64 1ttfA31 ARG 78 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.02 1ttfA31 ARG 78 HD3 -0.01 0.07 0.17 -0.04 3.22 3.40 1ttfA31 GLY 79 H -0.01 -0.08 0.03 -0.55 8.43 7.82 1ttfA31 GLY 79 HA2 -0.00 0.27 0.83 -0.51 4.01 4.60 1ttfA31 GLY 79 HA3 -0.00 -0.10 0.40 -0.51 4.01 3.80 1ttfA31 ASP 80 H 0.00 -0.10 0.21 -0.55 8.40 7.96 1ttfA31 ASP 80 HA 0.01 0.23 0.64 -0.75 4.63 4.76 1ttfA31 ASP 80 HB2 0.01 -0.05 -0.21 -0.04 2.71 2.42 1ttfA31 ASP 80 HB3 0.01 -0.00 -0.06 -0.04 2.70 2.60 1ttfA31 SER 81 H 0.00 -0.26 0.18 -0.55 8.46 7.84 1ttfA31 SER 81 HA 0.01 0.18 0.53 -0.75 4.49 4.45 1ttfA31 SER 81 HB2 0.00 0.06 -0.11 -0.04 3.95 3.86 1ttfA31 SER 81 HB3 0.00 0.06 0.08 -0.04 3.93 4.02 1ttfA31 PRO 82 HA 0.02 0.08 0.38 -0.51 4.44 4.41 1ttfA31 PRO 82 HB2 0.02 0.00 0.12 -0.04 2.28 2.38 1ttfA31 PRO 82 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1ttfA31 PRO 82 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1ttfA31 PRO 82 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 1ttfA31 PRO 82 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1ttfA31 PRO 82 HD3 0.01 0.22 0.26 -0.04 3.65 4.10 1ttfA31 ALA 83 H 0.01 0.24 0.30 -0.55 8.40 8.40 1ttfA31 ALA 83 HA 0.00 0.11 0.81 -0.75 4.34 4.52 1ttfA31 ALA 83 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1ttfA31 SER 84 H 0.00 0.17 0.16 -0.55 8.46 8.24 1ttfA31 SER 84 HA 0.01 0.09 0.81 -0.75 4.49 4.65 1ttfA31 SER 84 HB2 0.00 0.08 0.08 -0.04 3.95 4.08 1ttfA31 SER 84 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1ttfA31 SER 85 H -0.02 0.15 0.16 -0.55 8.46 8.20 1ttfA31 SER 85 HA -0.03 0.10 0.54 -0.75 4.49 4.35 1ttfA31 SER 85 HB2 -0.05 -0.01 0.22 -0.04 3.95 4.06 1ttfA31 SER 85 HB3 -0.05 -0.06 0.16 -0.04 3.93 3.95 1ttfA31 LYS 86 H -0.09 0.11 0.09 -0.55 8.42 7.98 1ttfA31 LYS 86 HA -0.09 0.21 0.86 -0.75 4.32 4.55 1ttfA31 LYS 86 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.87 1ttfA31 LYS 86 HB3 -0.06 0.03 0.21 -0.04 1.79 1.93 1ttfA31 LYS 86 HG2 -0.04 0.05 0.07 -0.04 1.46 1.49 1ttfA31 LYS 86 HG3 -0.04 0.02 -0.29 -0.04 1.46 1.11 1ttfA31 LYS 86 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1ttfA31 LYS 86 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 1ttfA31 LYS 86 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1ttfA31 LYS 86 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1ttfA31 PRO 87 HA -0.42 0.03 0.57 -0.51 4.44 4.11 1ttfA31 PRO 87 HB2 -1.02 0.03 -0.06 -0.04 2.28 1.20 1ttfA31 PRO 87 HB3 -2.11 0.01 0.19 -0.04 2.02 0.06 1ttfA31 PRO 87 HG2 -0.32 0.05 -0.01 -0.04 2.03 1.71 1ttfA31 PRO 87 HG3 -0.44 -0.00 0.01 -0.04 2.03 1.56 1ttfA31 PRO 87 HD2 -0.16 0.18 0.02 -0.04 3.68 3.69 1ttfA31 PRO 87 HD3 -0.17 0.00 -0.36 -0.04 3.65 3.08 1ttfA31 ILE 88 H -0.30 0.45 0.39 -0.55 8.25 8.23 1ttfA31 ILE 88 HA -0.10 0.09 0.61 -0.75 4.18 4.03 1ttfA31 ILE 88 HB -0.09 0.18 -0.26 -0.04 1.89 1.68 1ttfA31 ILE 88 HG12 -0.02 0.01 0.06 -0.04 1.49 1.50 1ttfA31 ILE 88 HG13 -0.04 0.04 0.15 -0.04 1.21 1.32 1ttfA31 ILE 88 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1ttfA31 ILE 88 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1ttfA31 SER 89 H -0.02 0.23 0.21 -0.55 8.46 8.33 1ttfA31 SER 89 HA 0.01 0.16 1.06 -0.75 4.49 4.97 1ttfA31 SER 89 HB2 0.05 0.10 0.03 -0.04 3.95 4.09 1ttfA31 SER 89 HB3 0.05 -0.03 -0.11 -0.04 3.93 3.80 1ttfA31 ILE 90 H 0.04 0.60 0.31 -0.55 8.25 8.65 1ttfA31 ILE 90 HA 0.04 0.13 0.87 -0.75 4.18 4.46 1ttfA31 ILE 90 HB 0.07 0.00 -0.10 -0.04 1.89 1.83 1ttfA31 ILE 90 HG12 0.02 0.12 -0.62 -0.04 1.49 0.96 1ttfA31 ILE 90 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.92 1ttfA31 ILE 90 HG23 0.06 -0.02 0.10 -0.04 0.93 1.02 1ttfA31 ILE 90 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 1ttfA31 ASN 91 H 0.06 0.14 0.20 -0.55 8.53 8.39 1ttfA31 ASN 91 HA 0.10 0.16 0.97 -0.75 4.76 5.24 1ttfA31 ASN 91 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.85 1ttfA31 ASN 91 HB3 0.05 -0.00 0.07 -0.04 2.79 2.86 1ttfA31 ASN 91 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 1ttfA31 ASN 91 HD22 0.02 0.03 0.08 -0.04 7.74 7.83 1ttfA31 TYR 92 H 0.18 0.71 0.44 -0.55 8.29 9.07 1ttfA31 TYR 92 HA 0.05 0.09 0.70 -0.75 4.56 4.64 1ttfA31 TYR 92 HB2 0.05 0.06 -0.31 -0.04 3.06 2.81 1ttfA31 TYR 92 HB3 0.07 -0.02 -0.08 -0.04 2.98 2.92 1ttfA31 TYR 92 HD2 0.05 -0.03 -0.39 -0.04 7.15 6.74 1ttfA31 TYR 92 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1ttfA31 ARG 93 H -0.67 0.20 0.14 -0.55 8.46 7.58 1ttfA31 ARG 93 HA 0.10 0.07 0.93 -0.75 4.34 4.69 1ttfA31 ARG 93 HB2 -0.17 0.03 0.16 -0.04 1.90 1.88 1ttfA31 ARG 93 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 1ttfA31 ARG 93 HG2 -0.05 0.04 -0.02 -0.04 1.67 1.60 1ttfA31 ARG 93 HG3 -0.03 -0.04 -0.21 -0.04 1.67 1.35 1ttfA31 ARG 93 HD2 -0.31 -0.03 0.11 -0.04 3.22 2.94 1ttfA31 ARG 93 HD3 -0.13 0.05 0.02 -0.04 3.22 3.11 1ttfA31 THR 94 H 0.24 0.47 0.11 -0.55 8.28 8.55 1ttfA31 THR 94 HA 0.24 0.26 0.71 -0.75 4.39 4.84 1ttfA31 THR 94 HB 0.10 -0.02 0.02 -0.04 4.32 4.37 1ttfA31 THR 94 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12