============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 29 0.840 -840.922 -34.006 760.819 -99.200 -91.000 HIS 34 0.900 -839.201 -31.545 748.883 -99.200 -91.000 TYR 36 0.840 -843.465 -31.523 752.392 -99.200 -91.000 PHE 86 1.000 -845.554 -23.375 772.222 -99.200 -91.000 TYR 91 0.840 -831.044 -30.941 768.511 -99.200 -91.000 TYR 93 0.840 -835.433 -19.779 768.645 -99.200 -91.000 HIS 94 0.900 -831.884 -24.771 763.840 -99.200 -91.000 PHE 111 1.000 -845.606 -18.060 769.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vowP1 ALA 4 HA 0.03 -0.10 0.21 -0.75 4.34 3.72 1vowP1 ALA 4 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1vowP1 THR 5 H 0.03 0.07 0.12 -0.55 8.28 7.95 1vowP1 THR 5 HA 0.04 0.17 0.98 -0.75 4.39 4.83 1vowP1 THR 5 HB 0.06 0.05 0.06 -0.04 4.32 4.45 1vowP1 THR 5 HG23 0.11 0.03 -0.15 -0.04 1.22 1.17 1vowP1 THR 6 H 0.02 0.17 0.16 -0.55 8.28 8.08 1vowP1 THR 6 HA 0.01 0.22 0.51 -0.75 4.39 4.37 1vowP1 THR 6 HB 0.01 -0.00 0.15 -0.04 4.32 4.43 1vowP1 THR 6 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1vowP1 ILE 7 H 0.00 -0.40 -1.18 -0.55 8.25 6.13 1vowP1 ILE 7 HA -0.00 0.22 0.54 -0.75 4.18 4.18 1vowP1 ILE 7 HB 0.00 0.07 -0.17 -0.04 1.89 1.75 1vowP1 ILE 7 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 1vowP1 ILE 7 HG13 0.00 0.03 -0.18 -0.04 1.21 1.02 1vowP1 ILE 7 HG23 0.01 -0.05 -0.15 -0.04 0.93 0.69 1vowP1 ILE 7 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1vowP1 ARG 8 H -0.00 -0.32 -0.28 -0.55 8.46 7.31 1vowP1 ARG 8 HA -0.02 0.18 0.63 -0.75 4.34 4.37 1vowP1 ARG 8 HB2 0.01 0.00 -0.06 -0.04 1.90 1.81 1vowP1 ARG 8 HB3 0.00 0.06 -0.38 -0.04 1.80 1.44 1vowP1 ARG 8 HG2 -0.08 -0.06 -0.12 -0.04 1.67 1.36 1vowP1 ARG 8 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1vowP1 ARG 8 HD2 -0.08 0.06 0.06 -0.04 3.22 3.22 1vowP1 ARG 8 HD3 -0.14 -0.10 0.04 -0.04 3.22 2.98 1vowP1 ARG 9 H -0.04 0.12 0.19 -0.55 8.46 8.18 1vowP1 ARG 9 HA -0.15 -0.07 0.44 -0.75 4.34 3.80 1vowP1 ARG 9 HB2 -0.07 -0.10 0.20 -0.04 1.90 1.89 1vowP1 ARG 9 HB3 -0.02 0.24 0.25 -0.04 1.80 2.23 1vowP1 ARG 9 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 1vowP1 ARG 9 HG3 -0.03 0.06 -0.24 -0.04 1.67 1.42 1vowP1 ARG 9 HD2 -0.05 -0.09 0.00 -0.04 3.22 3.04 1vowP1 ARG 9 HD3 -0.04 0.08 -0.02 -0.04 3.22 3.21 1vowP1 LYS 10 H -0.07 -0.36 0.43 -0.55 8.42 7.86 1vowP1 LYS 10 HA -0.02 0.07 0.35 -0.75 4.32 3.96 1vowP1 LYS 10 HB2 -0.02 0.12 -0.43 -0.04 1.87 1.50 1vowP1 LYS 10 HB3 -0.02 0.05 -0.17 -0.04 1.79 1.61 1vowP1 LYS 10 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1vowP1 LYS 10 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1vowP1 LYS 10 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1vowP1 LYS 10 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.57 1vowP1 LYS 10 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1vowP1 LYS 10 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.90 1vowP1 LEU 11 H -0.07 -0.12 0.26 -0.55 8.37 7.90 1vowP1 LEU 11 HA -0.02 0.08 0.42 -0.75 4.35 4.08 1vowP1 LEU 11 HB2 -0.07 0.00 0.21 -0.04 1.64 1.74 1vowP1 LEU 11 HB3 -0.06 0.03 0.15 -0.04 1.64 1.72 1vowP1 LEU 11 HG -0.02 0.00 0.03 -0.04 1.64 1.61 1vowP1 LEU 11 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1vowP1 LEU 11 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 1vowP1 ARG 12 H -0.05 0.11 -0.02 -0.55 8.46 7.94 1vowP1 ARG 12 HA 0.00 0.08 0.92 -0.75 4.34 4.58 1vowP1 ARG 12 HB2 -0.03 0.11 0.21 -0.04 1.90 2.15 1vowP1 ARG 12 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 1vowP1 ARG 12 HG2 0.03 0.17 -0.01 -0.04 1.67 1.82 1vowP1 ARG 12 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.52 1vowP1 ARG 12 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1vowP1 ARG 12 HD3 -0.02 -0.25 -0.11 -0.04 3.22 2.80 1vowP1 THR 13 H 0.01 -0.10 0.05 -0.55 8.28 7.68 1vowP1 THR 13 HA 0.00 0.19 0.60 -0.75 4.39 4.43 1vowP1 THR 13 HB 0.00 -0.13 0.10 -0.04 4.32 4.25 1vowP1 THR 13 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1vowP1 ARG 14 H 0.01 0.26 0.18 -0.55 8.46 8.35 1vowP1 ARG 14 HA 0.02 0.16 0.66 -0.75 4.34 4.42 1vowP1 ARG 14 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1vowP1 ARG 14 HB3 0.01 0.07 0.10 -0.04 1.80 1.94 1vowP1 ARG 14 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 1vowP1 ARG 14 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1vowP1 ARG 14 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1vowP1 ARG 14 HD3 0.01 0.04 0.07 -0.04 3.22 3.31 1vowP1 ARG 15 H 0.01 -0.14 -0.03 -0.55 8.46 7.75 1vowP1 ARG 15 HA 0.02 0.19 0.48 -0.75 4.34 4.28 1vowP1 ARG 15 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 1vowP1 ARG 15 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 1vowP1 ARG 15 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 1vowP1 ARG 15 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1vowP1 ARG 15 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 1vowP1 ARG 15 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 1vowP1 LYS 16 H 0.03 -0.05 -0.53 -0.55 8.42 7.32 1vowP1 LYS 16 HA 0.11 0.16 0.40 -0.75 4.32 4.24 1vowP1 LYS 16 HB2 0.04 0.05 0.04 -0.04 1.87 1.96 1vowP1 LYS 16 HB3 0.07 0.05 -0.07 -0.04 1.79 1.79 1vowP1 LYS 16 HG2 0.03 -0.22 -0.17 -0.04 1.46 1.06 1vowP1 LYS 16 HG3 0.01 0.06 -0.28 -0.04 1.46 1.21 1vowP1 LYS 16 HD2 0.00 0.03 -0.23 -0.04 1.69 1.46 1vowP1 LYS 16 HD3 -0.00 0.07 -0.09 -0.04 1.68 1.61 1vowP1 LYS 16 HE2 0.15 -0.06 -0.01 -0.04 2.99 3.03 1vowP1 LYS 16 HE3 0.07 -0.12 -0.12 -0.04 2.99 2.78 1vowP1 VAL 17 H 0.04 0.32 -0.09 -0.55 8.24 7.96 1vowP1 VAL 17 HA 0.06 -0.13 0.41 -0.75 4.13 3.71 1vowP1 VAL 17 HB 0.03 0.03 0.12 -0.04 2.12 2.27 1vowP1 VAL 17 HG13 0.02 0.15 0.25 -0.04 0.97 1.35 1vowP1 VAL 17 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1vowP1 ARG 18 H 0.05 0.05 0.40 -0.55 8.46 8.40 1vowP1 ARG 18 HA 0.01 0.04 0.32 -0.75 4.34 3.96 1vowP1 ARG 18 HB2 0.02 0.17 -0.61 -0.04 1.90 1.44 1vowP1 ARG 18 HB3 0.01 0.08 -0.02 -0.04 1.80 1.83 1vowP1 ARG 18 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 1vowP1 ARG 18 HG3 -0.00 -0.07 0.12 -0.04 1.67 1.68 1vowP1 ARG 18 HD2 0.00 -0.05 0.04 -0.04 3.22 3.18 1vowP1 ARG 18 HD3 0.01 -0.14 0.06 -0.04 3.22 3.10 1vowP1 THR 19 H 0.03 -0.53 0.41 -0.55 8.28 7.65 1vowP1 THR 19 HA -0.04 0.25 0.61 -0.75 4.39 4.45 1vowP1 THR 19 HB -0.04 0.06 -0.02 -0.04 4.32 4.28 1vowP1 THR 19 HG23 -0.20 0.01 0.04 -0.04 1.22 1.02 1vowP1 THR 20 H 0.04 -0.25 0.35 -0.55 8.28 7.87 1vowP1 THR 20 HA 0.03 0.16 0.87 -0.75 4.39 4.70 1vowP1 THR 20 HB 0.10 0.22 -0.06 -0.04 4.32 4.53 1vowP1 THR 20 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 1vowP1 THR 21 H 0.02 -0.21 0.12 -0.55 8.28 7.65 1vowP1 THR 21 HA 0.01 0.26 0.82 -0.75 4.39 4.72 1vowP1 THR 21 HB 0.02 -0.01 -0.12 -0.04 4.32 4.17 1vowP1 THR 21 HG23 0.01 -0.01 -0.35 -0.04 1.22 0.83 1vowP1 ALA 22 H 0.00 -0.29 -0.18 -0.55 8.40 7.38 1vowP1 ALA 22 HA -0.00 0.27 0.71 -0.75 4.34 4.56 1vowP1 ALA 22 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 1vowP1 ALA 23 H -0.00 -0.38 -0.31 -0.55 8.40 7.16 1vowP1 ALA 23 HA -0.01 0.20 0.47 -0.75 4.34 4.24 1vowP1 ALA 23 HB3 -0.03 0.15 0.02 -0.04 1.41 1.50 1vowP1 SER 24 H 0.00 -0.26 -0.31 -0.55 8.46 7.35 1vowP1 SER 24 HA 0.02 0.08 0.45 -0.75 4.49 4.29 1vowP1 SER 24 HB2 0.01 0.24 -0.18 -0.04 3.95 3.98 1vowP1 SER 24 HB3 0.01 -0.01 0.22 -0.04 3.93 4.12 1vowP1 GLY 25 H -0.00 0.03 -0.50 -0.55 8.43 7.40 1vowP1 GLY 25 HA2 0.01 0.18 0.67 -0.51 4.01 4.37 1vowP1 GLY 25 HA3 -0.00 -0.00 0.26 -0.51 4.01 3.76 1vowP1 ARG 26 H 0.03 -0.02 -0.11 -0.55 8.46 7.81 1vowP1 ARG 26 HA 0.07 0.47 0.81 -0.75 4.34 4.93 1vowP1 ARG 26 HB2 0.09 -0.09 -0.13 -0.04 1.90 1.73 1vowP1 ARG 26 HB3 0.22 -0.02 -0.15 -0.04 1.80 1.80 1vowP1 ARG 26 HG2 0.03 0.11 -0.33 -0.04 1.67 1.43 1vowP1 ARG 26 HG3 -0.02 -0.11 -0.47 -0.04 1.67 1.03 1vowP1 ARG 26 HD2 -0.19 -0.05 -0.11 -0.04 3.22 2.82 1vowP1 ARG 26 HD3 -0.09 -0.01 -0.16 -0.04 3.22 2.93 1vowP1 LEU 27 H 0.11 0.04 0.26 -0.55 8.37 8.24 1vowP1 LEU 27 HA 0.06 0.02 0.63 -0.75 4.35 4.30 1vowP1 LEU 27 HB2 0.06 0.03 0.07 -0.04 1.64 1.76 1vowP1 LEU 27 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1vowP1 LEU 27 HG 0.06 0.12 0.04 -0.04 1.64 1.82 1vowP1 LEU 27 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1vowP1 LEU 27 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1vowP1 ARG 28 H 0.03 0.25 0.15 -0.55 8.46 8.33 1vowP1 ARG 28 HA 0.03 0.14 0.49 -0.75 4.34 4.25 1vowP1 ARG 28 HB2 0.01 -0.10 0.09 -0.04 1.90 1.86 1vowP1 ARG 28 HB3 0.00 -0.08 0.13 -0.04 1.80 1.82 1vowP1 ARG 28 HG2 0.04 -0.07 -0.10 -0.04 1.67 1.50 1vowP1 ARG 28 HG3 0.03 0.07 -0.08 -0.04 1.67 1.66 1vowP1 ARG 28 HD2 0.03 0.16 -0.14 -0.04 3.22 3.22 1vowP1 ARG 28 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1vowP1 LEU 29 H -0.04 0.23 0.00 -0.55 8.37 8.02 1vowP1 LEU 29 HA -0.05 -0.02 0.32 -0.75 4.35 3.84 1vowP1 LEU 29 HB2 -0.12 0.30 -0.42 -0.04 1.64 1.35 1vowP1 LEU 29 HB3 -0.14 -0.15 -0.02 -0.04 1.64 1.29 1vowP1 LEU 29 HG -0.08 0.10 0.06 -0.04 1.64 1.67 1vowP1 LEU 29 HD13 -0.17 -0.03 0.02 -0.04 0.93 0.71 1vowP1 LEU 29 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1vowP1 SER 30 H -0.07 0.24 0.01 -0.55 8.46 8.10 1vowP1 SER 30 HA -0.15 0.06 0.45 -0.75 4.49 4.08 1vowP1 SER 30 HB2 -0.08 0.14 0.28 -0.04 3.95 4.26 1vowP1 SER 30 HB3 -0.33 -0.06 0.00 -0.04 3.93 3.50 1vowP1 VAL 31 H -0.27 0.11 0.02 -0.55 8.24 7.55 1vowP1 VAL 31 HA -0.20 0.01 0.37 -0.75 4.13 3.56 1vowP1 VAL 31 HB -0.21 0.23 0.22 -0.04 2.12 2.32 1vowP1 VAL 31 HG13 -0.08 -0.04 -0.11 -0.04 0.97 0.69 1vowP1 VAL 31 HG23 -0.16 -0.05 -0.24 -0.04 0.95 0.45 1vowP1 TYR 32 H -0.06 0.27 0.15 -0.55 8.29 8.09 1vowP1 TYR 32 HA 0.01 0.14 0.85 -0.75 4.56 4.81 1vowP1 TYR 32 HB2 -0.01 0.06 -0.05 -0.04 3.06 3.02 1vowP1 TYR 32 HB3 -0.02 -0.05 -0.12 -0.04 2.98 2.74 1vowP1 TYR 32 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.01 1vowP1 TYR 32 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1vowP1 ARG 33 H 0.16 0.13 0.08 -0.55 8.46 8.27 1vowP1 ARG 33 HA 0.04 0.08 0.47 -0.75 4.34 4.18 1vowP1 ARG 33 HB2 0.04 -0.19 0.26 -0.04 1.90 1.97 1vowP1 ARG 33 HB3 0.01 0.05 0.12 -0.04 1.80 1.93 1vowP1 ARG 33 HG2 0.04 -0.01 0.03 -0.04 1.67 1.70 1vowP1 ARG 33 HG3 0.10 -0.00 0.11 -0.04 1.67 1.84 1vowP1 ARG 33 HD2 0.06 0.01 0.07 -0.04 3.22 3.32 1vowP1 ARG 33 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 1vowP1 SER 34 H 0.03 0.12 0.07 -0.55 8.46 8.13 1vowP1 SER 34 HA 0.00 0.03 0.38 -0.75 4.49 4.15 1vowP1 SER 34 HB2 -0.01 -0.05 -0.17 -0.04 3.95 3.68 1vowP1 SER 34 HB3 0.03 0.34 -0.01 -0.04 3.93 4.25 1vowP1 SER 35 H 0.04 0.78 -0.35 -0.55 8.46 8.38 1vowP1 SER 35 HA 0.03 0.08 0.27 -0.75 4.49 4.12 1vowP1 SER 35 HB2 0.01 0.21 -0.15 -0.04 3.95 3.98 1vowP1 SER 35 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 1vowP1 LYS 36 H 0.05 0.15 -0.54 -0.55 8.42 7.53 1vowP1 LYS 36 HA 0.08 0.04 0.76 -0.75 4.32 4.44 1vowP1 LYS 36 HB2 0.04 -0.00 -0.04 -0.04 1.87 1.82 1vowP1 LYS 36 HB3 0.13 -0.05 -0.08 -0.04 1.79 1.75 1vowP1 LYS 36 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 1vowP1 LYS 36 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 1vowP1 LYS 36 HD2 0.03 0.07 -0.53 -0.04 1.69 1.22 1vowP1 LYS 36 HD3 0.02 0.13 -0.05 -0.04 1.68 1.73 1vowP1 LYS 36 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1vowP1 LYS 36 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1vowP1 HIS 37 H 0.09 0.04 0.11 -0.55 8.41 8.10 1vowP1 HIS 37 HA 0.09 -0.02 0.29 -0.75 4.63 4.23 1vowP1 HIS 37 HB2 0.04 0.24 -0.20 -0.04 3.26 3.30 1vowP1 HIS 37 HB3 0.31 -0.28 0.18 -0.04 3.20 3.37 1vowP1 HIS 37 HD2 0.03 -0.04 -0.13 -0.04 6.97 6.79 1vowP1 HIS 37 HE1 0.10 -0.06 0.04 -0.04 7.75 7.79 1vowP1 ILE 38 H 0.45 -0.05 0.11 -0.55 8.25 8.21 1vowP1 ILE 38 HA 0.14 0.22 0.64 -0.75 4.18 4.43 1vowP1 ILE 38 HB 0.08 0.11 0.03 -0.04 1.89 2.07 1vowP1 ILE 38 HG12 0.08 -0.15 -0.26 -0.04 1.49 1.12 1vowP1 ILE 38 HG13 0.10 -0.24 0.12 -0.04 1.21 1.15 1vowP1 ILE 38 HG23 0.05 0.11 -0.14 -0.04 0.93 0.91 1vowP1 ILE 38 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 1vowP1 TYR 39 H 0.24 0.00 0.13 -0.55 8.29 8.11 1vowP1 TYR 39 HA 0.05 0.00 0.31 -0.75 4.56 4.17 1vowP1 TYR 39 HB2 0.09 0.22 -0.34 -0.04 3.06 2.98 1vowP1 TYR 39 HB3 0.07 -0.23 0.12 -0.04 2.98 2.91 1vowP1 TYR 39 HD2 0.09 -0.18 -0.03 -0.04 7.15 6.99 1vowP1 TYR 39 HE2 0.11 -0.02 0.04 -0.04 6.85 6.94 1vowP1 ALA 40 H 0.24 0.08 -0.03 -0.55 8.40 8.15 1vowP1 ALA 40 HA 0.05 0.10 0.51 -0.75 4.34 4.24 1vowP1 ALA 40 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 1vowP1 GLN 41 H 0.05 0.11 0.09 -0.55 8.47 8.18 1vowP1 GLN 41 HA 0.06 0.09 0.38 -0.75 4.36 4.14 1vowP1 GLN 41 HB2 0.16 -0.11 -0.10 -0.04 2.15 2.06 1vowP1 GLN 41 HB3 0.15 0.21 0.20 -0.04 2.02 2.53 1vowP1 GLN 41 HG2 0.10 -0.02 -0.02 -0.04 2.40 2.42 1vowP1 GLN 41 HG3 0.08 0.00 -0.15 -0.04 2.39 2.28 1vowP1 GLN 41 HE21 0.04 0.07 -0.27 -0.04 6.97 6.76 1vowP1 GLN 41 HE22 0.04 -0.04 -0.29 -0.04 7.69 7.37 1vowP1 ILE 42 H 0.02 0.12 0.06 -0.55 8.25 7.90 1vowP1 ILE 42 HA 0.01 0.16 0.74 -0.75 4.18 4.34 1vowP1 ILE 42 HB 0.01 0.01 -0.14 -0.04 1.89 1.73 1vowP1 ILE 42 HG12 -0.02 -0.05 -0.25 -0.04 1.49 1.13 1vowP1 ILE 42 HG13 0.00 -0.18 -0.28 -0.04 1.21 0.70 1vowP1 ILE 42 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.62 1vowP1 ILE 42 HD13 -0.02 0.05 -0.10 -0.04 0.88 0.78 1vowP1 ILE 43 H 0.02 0.21 0.04 -0.55 8.25 7.97 1vowP1 ILE 43 HA 0.02 0.13 0.61 -0.75 4.18 4.18 1vowP1 ILE 43 HB 0.02 0.04 -0.17 -0.04 1.89 1.75 1vowP1 ILE 43 HG12 0.02 -0.12 -0.42 -0.04 1.49 0.94 1vowP1 ILE 43 HG13 0.03 0.23 -0.91 -0.04 1.21 0.52 1vowP1 ILE 43 HG23 0.02 0.06 -0.35 -0.04 0.93 0.61 1vowP1 ILE 43 HD13 0.03 0.00 -0.25 -0.04 0.88 0.63 1vowP1 ASP 44 H 0.02 0.13 0.06 -0.55 8.40 8.06 1vowP1 ASP 44 HA 0.03 0.00 0.63 -0.75 4.63 4.54 1vowP1 ASP 44 HB2 0.02 -0.03 0.01 -0.04 2.71 2.68 1vowP1 ASP 44 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 1vowP1 ASP 45 H 0.03 0.12 0.09 -0.55 8.40 8.09 1vowP1 ASP 45 HA 0.03 0.06 0.48 -0.75 4.63 4.45 1vowP1 ASP 45 HB2 0.02 0.03 -0.11 -0.04 2.71 2.61 1vowP1 ASP 45 HB3 0.02 0.19 0.00 -0.04 2.70 2.87 1vowP1 SER 46 H 0.02 0.43 0.20 -0.55 8.46 8.57 1vowP1 SER 46 HA 0.03 0.08 0.35 -0.75 4.49 4.19 1vowP1 SER 46 HB2 0.03 -0.19 -0.11 -0.04 3.95 3.64 1vowP1 SER 46 HB3 0.02 0.04 0.05 -0.04 3.93 3.99 1vowP1 ARG 47 H 0.02 0.04 -0.42 -0.55 8.46 7.54 1vowP1 ARG 47 HA 0.01 0.12 0.76 -0.75 4.34 4.48 1vowP1 ARG 47 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 1vowP1 ARG 47 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 1vowP1 ARG 47 HG2 0.01 0.00 0.00 -0.04 1.67 1.64 1vowP1 ARG 47 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1vowP1 ARG 47 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1vowP1 ARG 47 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1vowP1 GLY 48 H 0.02 0.54 -0.17 -0.55 8.43 8.27 1vowP1 GLY 48 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 1vowP1 GLY 48 HA3 0.02 0.17 0.37 -0.51 4.01 4.05 1vowP1 GLN 49 H 0.02 0.02 0.15 -0.55 8.47 8.11 1vowP1 GLN 49 HA 0.02 0.08 0.33 -0.75 4.36 4.04 1vowP1 GLN 49 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 1vowP1 GLN 49 HB3 0.02 0.21 0.02 -0.04 2.02 2.23 1vowP1 GLN 49 HG2 0.01 -0.00 -0.16 -0.04 2.40 2.21 1vowP1 GLN 49 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 1vowP1 GLN 49 HE21 0.01 0.05 -0.13 -0.04 6.97 6.86 1vowP1 GLN 49 HE22 0.01 0.02 -0.10 -0.04 7.69 7.57 1vowP1 THR 50 H 0.02 0.13 0.13 -0.55 8.28 8.02 1vowP1 THR 50 HA 0.02 0.23 0.99 -0.75 4.39 4.88 1vowP1 THR 50 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 1vowP1 THR 50 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.97 1vowP1 LEU 51 H 0.02 0.36 0.17 -0.55 8.37 8.38 1vowP1 LEU 51 HA 0.02 0.04 0.59 -0.75 4.35 4.25 1vowP1 LEU 51 HB2 0.02 0.04 -0.05 -0.04 1.64 1.61 1vowP1 LEU 51 HB3 0.03 0.08 -0.05 -0.04 1.64 1.65 1vowP1 LEU 51 HG 0.02 0.28 0.01 -0.04 1.64 1.90 1vowP1 LEU 51 HD13 0.01 -0.07 0.19 -0.04 0.93 1.02 1vowP1 LEU 51 HD23 0.02 0.09 0.03 -0.04 0.89 0.98 1vowP1 ALA 52 H 0.02 0.10 0.17 -0.55 8.40 8.14 1vowP1 ALA 52 HA 0.03 0.14 0.66 -0.75 4.34 4.42 1vowP1 ALA 52 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1vowP1 ALA 53 H 0.02 0.18 0.11 -0.55 8.40 8.17 1vowP1 ALA 53 HA -0.00 0.08 0.49 -0.75 4.34 4.16 1vowP1 ALA 53 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1vowP1 ALA 54 H -0.12 0.13 0.12 -0.55 8.40 7.98 1vowP1 ALA 54 HA -0.05 0.16 0.60 -0.75 4.34 4.30 1vowP1 ALA 54 HB3 -0.10 0.02 0.02 -0.04 1.41 1.32 1vowP1 SER 55 H -0.13 0.30 0.11 -0.55 8.46 8.20 1vowP1 SER 55 HA -0.50 0.07 0.58 -0.75 4.49 3.89 1vowP1 SER 55 HB2 0.05 0.11 -0.27 -0.04 3.95 3.79 1vowP1 SER 55 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 1vowP1 SER 56 H 0.15 0.11 0.06 -0.55 8.46 8.23 1vowP1 SER 56 HA -0.03 0.10 0.46 -0.75 4.49 4.27 1vowP1 SER 56 HB2 -0.05 -0.04 0.15 -0.04 3.95 3.96 1vowP1 SER 56 HB3 -0.07 0.03 0.12 -0.04 3.93 3.97 1vowP1 ALA 57 H -0.00 0.10 0.07 -0.55 8.40 8.03 1vowP1 ALA 57 HA -0.00 0.04 0.29 -0.75 4.34 3.90 1vowP1 ALA 57 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.42 1vowP1 ALA 58 H -0.03 -0.12 -0.44 -0.55 8.40 7.26 1vowP1 ALA 58 HA -0.02 0.22 0.71 -0.75 4.34 4.49 1vowP1 ALA 58 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1vowP1 LEU 59 H -0.03 0.22 0.04 -0.55 8.37 8.05 1vowP1 LEU 59 HA -0.02 0.20 0.84 -0.75 4.35 4.61 1vowP1 LEU 59 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.68 1vowP1 LEU 59 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 1vowP1 LEU 59 HG -0.01 0.02 -0.04 -0.04 1.64 1.56 1vowP1 LEU 59 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.90 1vowP1 LEU 59 HD23 -0.02 -0.04 -0.25 -0.04 0.89 0.54 1vowP1 LYS 60 H -0.03 0.25 0.03 -0.55 8.42 8.12 1vowP1 LYS 60 HA -0.06 0.16 1.10 -0.75 4.32 4.76 1vowP1 LYS 60 HB2 -0.06 -0.12 -0.06 -0.04 1.87 1.59 1vowP1 LYS 60 HB3 -0.04 0.07 0.14 -0.04 1.79 1.92 1vowP1 LYS 60 HG2 -0.06 0.02 -0.17 -0.04 1.46 1.20 1vowP1 LYS 60 HG3 -0.15 -0.04 0.01 -0.04 1.46 1.23 1vowP1 LYS 60 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 1vowP1 LYS 60 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1vowP1 LYS 60 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1vowP1 LYS 60 HE3 -0.02 0.03 0.01 -0.04 2.99 2.96 1vowP1 SER 61 H -0.04 0.24 -0.09 -0.55 8.46 8.02 1vowP1 SER 61 HA -0.02 0.05 0.50 -0.75 4.49 4.27 1vowP1 SER 61 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1vowP1 SER 61 HB3 -0.01 0.05 0.06 -0.04 3.93 4.00 1vowP1 GLY 62 H -0.02 0.08 0.10 -0.55 8.43 8.05 1vowP1 GLY 62 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1vowP1 GLY 62 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1vowP1 ASN 63 H 0.01 0.35 0.21 -0.55 8.53 8.55 1vowP1 ASN 63 HA 0.01 0.06 0.43 -0.75 4.76 4.50 1vowP1 ASN 63 HB2 0.00 0.27 -0.35 -0.04 2.88 2.76 1vowP1 ASN 63 HB3 0.01 0.02 -0.33 -0.04 2.79 2.45 1vowP1 ASN 63 HD21 0.00 -0.07 0.06 -0.04 7.03 6.99 1vowP1 ASN 63 HD22 0.00 0.22 0.01 -0.04 7.74 7.93 1vowP1 LYS 64 H 0.01 -0.01 0.08 -0.55 8.42 7.94 1vowP1 LYS 64 HA 0.03 0.30 0.93 -0.75 4.32 4.82 1vowP1 LYS 64 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 1vowP1 LYS 64 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.75 1vowP1 LYS 64 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1vowP1 LYS 64 HG3 0.01 0.10 -0.06 -0.04 1.46 1.48 1vowP1 LYS 64 HD2 0.01 -0.15 -0.48 -0.04 1.69 1.03 1vowP1 LYS 64 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1vowP1 LYS 64 HE2 0.00 0.07 -0.06 -0.04 2.99 2.96 1vowP1 LYS 64 HE3 0.00 0.04 -0.07 -0.04 2.99 2.91 1vowP1 THR 65 H 0.02 0.06 0.09 -0.55 8.28 7.90 1vowP1 THR 65 HA 0.03 0.07 0.40 -0.75 4.39 4.13 1vowP1 THR 65 HB 0.01 -0.11 0.23 -0.04 4.32 4.41 1vowP1 THR 65 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1vowP1 ASP 66 H 0.01 0.15 0.04 -0.55 8.40 8.05 1vowP1 ASP 66 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1vowP1 ASP 66 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 1vowP1 ASP 66 HB3 -0.00 0.07 0.09 -0.04 2.70 2.81 1vowP1 THR 67 H -0.00 -0.08 0.35 -0.55 8.28 8.00 1vowP1 THR 67 HA -0.00 0.08 0.33 -0.75 4.39 4.04 1vowP1 THR 67 HB 0.01 0.10 -0.36 -0.04 4.32 4.02 1vowP1 THR 67 HG23 0.02 0.10 -0.58 -0.04 1.22 0.72 1vowP1 ALA 68 H -0.00 0.18 0.33 -0.55 8.40 8.36 1vowP1 ALA 68 HA -0.00 0.17 0.74 -0.75 4.34 4.49 1vowP1 ALA 68 HB3 -0.02 0.08 0.28 -0.04 1.41 1.70 1vowP1 ALA 69 H -0.02 0.10 0.13 -0.55 8.40 8.06 1vowP1 ALA 69 HA -0.04 0.00 -0.05 -0.75 4.34 3.50 1vowP1 ALA 69 HB3 -0.02 -0.02 -0.13 -0.04 1.41 1.20 1vowP1 ALA 70 H -0.01 -0.03 -0.79 -0.55 8.40 7.02 1vowP1 ALA 70 HA -0.01 0.11 0.28 -0.75 4.34 3.95 1vowP1 ALA 70 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.35 1vowP1 VAL 71 H -0.01 0.32 -0.07 -0.55 8.24 7.93 1vowP1 VAL 71 HA -0.02 -0.10 0.29 -0.75 4.13 3.54 1vowP1 VAL 71 HB -0.02 0.03 0.02 -0.04 2.12 2.12 1vowP1 VAL 71 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1vowP1 VAL 71 HG23 -0.00 0.10 0.01 -0.04 0.95 1.02 1vowP1 GLY 72 H -0.03 0.14 -1.17 -0.55 8.43 6.82 1vowP1 GLY 72 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 1vowP1 GLY 72 HA3 -0.04 0.05 0.13 -0.51 4.01 3.64 1vowP1 LYS 73 H -0.02 0.18 -0.38 -0.55 8.42 7.65 1vowP1 LYS 73 HA -0.02 0.06 0.68 -0.75 4.32 4.29 1vowP1 LYS 73 HB2 -0.02 0.19 -0.03 -0.04 1.87 1.97 1vowP1 LYS 73 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 1vowP1 LYS 73 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 1vowP1 LYS 73 HG3 -0.01 0.03 -0.24 -0.04 1.46 1.19 1vowP1 LYS 73 HD2 -0.01 -0.02 -0.14 -0.04 1.69 1.47 1vowP1 LYS 73 HD3 -0.01 -0.00 -0.57 -0.04 1.68 1.06 1vowP1 LYS 73 HE2 -0.01 0.05 -0.11 -0.04 2.99 2.89 1vowP1 LYS 73 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1vowP1 ALA 74 H -0.02 0.92 0.27 -0.55 8.40 9.03 1vowP1 ALA 74 HA -0.02 0.08 0.37 -0.75 4.34 4.02 1vowP1 ALA 74 HB3 -0.02 -0.04 -0.16 -0.04 1.41 1.15 1vowP1 LEU 75 H -0.02 0.28 -0.51 -0.55 8.37 7.57 1vowP1 LEU 75 HA -0.02 -0.02 0.62 -0.75 4.35 4.17 1vowP1 LEU 75 HB2 -0.03 0.05 0.16 -0.04 1.64 1.77 1vowP1 LEU 75 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.55 1vowP1 LEU 75 HG -0.04 -0.06 -0.56 -0.04 1.64 0.94 1vowP1 LEU 75 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1vowP1 LEU 75 HD23 -0.04 0.06 0.07 -0.04 0.89 0.93 1vowP1 ALA 76 H -0.02 0.28 -0.10 -0.55 8.40 8.02 1vowP1 ALA 76 HA -0.02 0.18 0.73 -0.75 4.34 4.49 1vowP1 ALA 76 HB3 -0.02 0.06 -0.11 -0.04 1.41 1.30 1vowP1 ALA 77 H -0.01 -0.38 0.09 -0.55 8.40 7.55 1vowP1 ALA 77 HA -0.00 0.23 0.56 -0.75 4.34 4.37 1vowP1 ALA 77 HB3 -0.00 0.08 -0.07 -0.04 1.41 1.37 1vowP1 ALA 78 H -0.01 -0.17 0.12 -0.55 8.40 7.78 1vowP1 ALA 78 HA -0.01 0.16 0.35 -0.75 4.34 4.08 1vowP1 ALA 78 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1vowP1 ALA 79 H -0.01 -0.14 -0.46 -0.55 8.40 7.24 1vowP1 ALA 79 HA -0.00 0.24 0.76 -0.75 4.34 4.58 1vowP1 ALA 79 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.31 1vowP1 ALA 80 H -0.00 -0.18 -0.41 -0.55 8.40 7.27 1vowP1 ALA 80 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1vowP1 ALA 80 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1vowP1 GLU 81 H 0.01 0.46 0.02 -0.55 8.60 8.55 1vowP1 GLU 81 HA 0.00 0.14 0.40 -0.75 4.29 4.09 1vowP1 GLU 81 HB2 0.00 0.08 0.01 -0.04 2.09 2.14 1vowP1 GLU 81 HB3 0.01 -0.13 0.19 -0.04 1.99 2.02 1vowP1 GLU 81 HG2 0.00 -0.04 -0.21 -0.04 2.34 2.06 1vowP1 GLU 81 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1vowP1 LYS 82 H 0.01 0.09 0.07 -0.55 8.42 8.04 1vowP1 LYS 82 HA 0.01 0.02 0.36 -0.75 4.32 3.95 1vowP1 LYS 82 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1vowP1 LYS 82 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 1vowP1 LYS 82 HG2 0.01 0.03 0.05 -0.04 1.46 1.52 1vowP1 LYS 82 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1vowP1 LYS 82 HD2 0.01 -0.08 0.10 -0.04 1.69 1.68 1vowP1 LYS 82 HD3 0.01 0.00 0.12 -0.04 1.68 1.77 1vowP1 LYS 82 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 1vowP1 LYS 82 HE3 0.01 0.03 0.06 -0.04 2.99 3.05 1vowP1 GLY 83 H 0.01 0.11 0.19 -0.55 8.43 8.19 1vowP1 GLY 83 HA2 0.01 0.00 0.40 -0.51 4.01 3.92 1vowP1 GLY 83 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1vowP1 ILE 84 H 0.01 0.25 -1.29 -0.55 8.25 6.68 1vowP1 ILE 84 HA 0.01 0.42 0.35 -0.75 4.18 4.20 1vowP1 ILE 84 HB 0.01 0.21 0.26 -0.04 1.89 2.32 1vowP1 ILE 84 HG12 0.00 0.07 0.04 -0.04 1.49 1.56 1vowP1 ILE 84 HG13 0.01 -0.09 -0.37 -0.04 1.21 0.72 1vowP1 ILE 84 HG23 0.01 -0.04 -0.00 -0.04 0.93 0.86 1vowP1 ILE 84 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.78 1vowP1 LYS 85 H 0.01 0.87 -0.42 -0.55 8.42 8.33 1vowP1 LYS 85 HA 0.02 -0.00 0.51 -0.75 4.32 4.10 1vowP1 LYS 85 HB2 0.03 -0.20 0.07 -0.04 1.87 1.73 1vowP1 LYS 85 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 1vowP1 LYS 85 HG2 0.01 0.09 0.03 -0.04 1.46 1.55 1vowP1 LYS 85 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 1vowP1 LYS 85 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1vowP1 LYS 85 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 1vowP1 LYS 85 HE2 0.01 0.09 -0.00 -0.04 2.99 3.05 1vowP1 LYS 85 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1vowP1 GLN 86 H 0.04 0.06 -0.06 -0.55 8.47 7.95 1vowP1 GLN 86 HA 0.03 0.07 0.50 -0.75 4.36 4.20 1vowP1 GLN 86 HB2 0.02 0.10 -0.37 -0.04 2.15 1.86 1vowP1 GLN 86 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1vowP1 GLN 86 HG2 0.02 -0.05 0.05 -0.04 2.40 2.37 1vowP1 GLN 86 HG3 0.02 0.06 0.09 -0.04 2.39 2.52 1vowP1 GLN 86 HE21 0.01 -0.03 0.04 -0.04 6.97 6.94 1vowP1 GLN 86 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1vowP1 VAL 87 H 0.04 -0.02 0.13 -0.55 8.24 7.84 1vowP1 VAL 87 HA 0.05 0.33 0.59 -0.75 4.13 4.35 1vowP1 VAL 87 HB 0.03 0.38 0.44 -0.04 2.12 2.93 1vowP1 VAL 87 HG13 0.01 -0.04 0.01 -0.04 0.97 0.90 1vowP1 VAL 87 HG23 0.01 -0.05 -0.07 -0.04 0.95 0.81 1vowP1 VAL 88 H 0.15 0.38 0.16 -0.55 8.24 8.38 1vowP1 VAL 88 HA 0.14 -0.07 0.98 -0.75 4.13 4.42 1vowP1 VAL 88 HB 0.16 -0.03 -0.14 -0.04 2.12 2.07 1vowP1 VAL 88 HG13 0.08 0.02 -0.03 -0.04 0.97 1.01 1vowP1 VAL 88 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 1vowP1 PHE 89 H 0.23 0.31 0.18 -0.55 8.34 8.52 1vowP1 PHE 89 HA 0.47 0.09 0.77 -0.75 4.62 5.20 1vowP1 PHE 89 HB2 0.04 -0.00 -0.14 -0.04 3.15 3.01 1vowP1 PHE 89 HB3 0.07 0.12 -0.04 -0.04 3.06 3.17 1vowP1 PHE 89 HD2 0.13 -0.07 -0.01 -0.04 7.28 7.30 1vowP1 PHE 89 HE2 0.09 -0.05 -0.01 -0.04 7.38 7.37 1vowP1 PHE 89 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 1vowP1 ASP 90 H -0.05 0.11 0.08 -0.55 8.40 7.99 1vowP1 ASP 90 HA -0.26 0.15 0.60 -0.75 4.63 4.36 1vowP1 ASP 90 HB2 -0.27 -0.09 0.03 -0.04 2.71 2.34 1vowP1 ASP 90 HB3 -0.34 -0.00 0.02 -0.04 2.70 2.34 1vowP1 ARG 91 H -0.25 0.03 0.02 -0.55 8.46 7.71 1vowP1 ARG 91 HA -0.23 0.15 0.39 -0.75 4.34 3.89 1vowP1 ARG 91 HB2 -0.14 0.16 0.06 -0.04 1.90 1.93 1vowP1 ARG 91 HB3 -0.16 -0.22 0.07 -0.04 1.80 1.45 1vowP1 ARG 91 HG2 -0.12 0.18 -0.02 -0.04 1.67 1.67 1vowP1 ARG 91 HG3 -0.10 -0.15 -0.35 -0.04 1.67 1.03 1vowP1 ARG 91 HD2 -0.05 -0.03 -0.12 -0.04 3.22 2.98 1vowP1 ARG 91 HD3 -0.07 -0.05 -0.04 -0.04 3.22 3.02 1vowP1 GLY 92 H -0.17 -0.02 0.01 -0.55 8.43 7.70 1vowP1 GLY 92 HA2 -0.13 -0.07 0.22 -0.51 4.01 3.52 1vowP1 GLY 92 HA3 -0.07 0.16 0.39 -0.51 4.01 3.97 1vowP1 SER 93 H -0.06 -0.05 -0.04 -0.55 8.46 7.77 1vowP1 SER 93 HA -0.03 0.12 0.34 -0.75 4.49 4.16 1vowP1 SER 93 HB2 0.02 -0.24 0.16 -0.04 3.95 3.84 1vowP1 SER 93 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1vowP1 TYR 94 H 0.15 -0.06 -0.05 -0.55 8.29 7.77 1vowP1 TYR 94 HA 0.02 0.17 0.58 -0.75 4.56 4.58 1vowP1 TYR 94 HB2 0.02 -0.01 0.10 -0.04 3.06 3.12 1vowP1 TYR 94 HB3 0.06 -0.15 0.13 -0.04 2.98 2.98 1vowP1 TYR 94 HD2 0.02 0.01 0.05 -0.04 7.15 7.18 1vowP1 TYR 94 HE2 0.00 0.03 0.04 -0.04 6.85 6.89 1vowP1 LYS 95 H 0.45 0.01 0.05 -0.55 8.42 8.38 1vowP1 LYS 95 HA 0.21 0.25 0.43 -0.75 4.32 4.46 1vowP1 LYS 95 HB2 0.16 -0.08 0.12 -0.04 1.87 2.02 1vowP1 LYS 95 HB3 0.18 -0.04 0.15 -0.04 1.79 2.03 1vowP1 LYS 95 HG2 0.50 -0.05 0.04 -0.04 1.46 1.92 1vowP1 LYS 95 HG3 0.12 0.03 0.03 -0.04 1.46 1.60 1vowP1 LYS 95 HD2 0.14 0.01 0.00 -0.04 1.69 1.80 1vowP1 LYS 95 HD3 0.19 0.08 -0.06 -0.04 1.68 1.84 1vowP1 LYS 95 HE2 0.12 0.04 -0.02 -0.04 2.99 3.09 1vowP1 LYS 95 HE3 0.24 -0.00 -0.02 -0.04 2.99 3.16 1vowP1 TYR 96 H 0.24 0.18 -0.04 -0.55 8.29 8.12 1vowP1 TYR 96 HA -0.06 0.01 0.55 -0.75 4.56 4.31 1vowP1 TYR 96 HB2 0.03 0.09 -0.23 -0.04 3.06 2.92 1vowP1 TYR 96 HB3 0.01 0.05 0.16 -0.04 2.98 3.16 1vowP1 TYR 96 HD2 -0.02 0.01 -0.15 -0.04 7.15 6.95 1vowP1 TYR 96 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 1vowP1 HIS 97 H 0.21 0.12 0.01 -0.55 8.41 8.21 1vowP1 HIS 97 HA 0.04 0.19 0.49 -0.75 4.63 4.60 1vowP1 HIS 97 HB2 -0.00 0.06 -0.04 -0.04 3.26 3.24 1vowP1 HIS 97 HB3 -0.02 0.10 0.10 -0.04 3.20 3.33 1vowP1 HIS 97 HD2 -0.03 0.09 -0.04 -0.04 6.97 6.95 1vowP1 HIS 97 HE1 -0.05 0.08 -0.12 -0.04 7.75 7.61 1vowP1 GLY 98 H -0.48 -0.24 0.01 -0.55 8.43 7.18 1vowP1 GLY 98 HA2 0.06 0.10 0.26 -0.51 4.01 3.91 1vowP1 GLY 98 HA3 0.01 0.27 0.62 -0.51 4.01 4.40 1vowP1 ARG 99 H -0.61 -0.00 0.12 -0.55 8.46 7.41 1vowP1 ARG 99 HA -0.10 0.27 0.50 -0.75 4.34 4.25 1vowP1 ARG 99 HB2 -0.45 -0.15 0.07 -0.04 1.90 1.33 1vowP1 ARG 99 HB3 -0.07 0.11 0.04 -0.04 1.80 1.83 1vowP1 ARG 99 HG2 0.03 0.29 0.15 -0.04 1.67 2.10 1vowP1 ARG 99 HG3 0.15 -0.16 -0.08 -0.04 1.67 1.54 1vowP1 ARG 99 HD2 0.12 -0.03 0.02 -0.04 3.22 3.28 1vowP1 ARG 99 HD3 0.36 -0.10 -0.00 -0.04 3.22 3.43 1vowP1 VAL 100 H -0.47 -0.22 -0.31 -0.55 8.24 6.68 1vowP1 VAL 100 HA -0.36 0.17 0.47 -0.75 4.13 3.66 1vowP1 VAL 100 HB -1.85 -0.01 -0.08 -0.04 2.12 0.14 1vowP1 VAL 100 HG13 -0.73 0.04 -0.04 -0.04 0.97 0.19 1vowP1 VAL 100 HG23 -0.52 0.03 -0.03 -0.04 0.95 0.38 1vowP1 LYS 101 H -0.09 -0.15 -0.51 -0.55 8.42 7.11 1vowP1 LYS 101 HA 0.14 0.15 0.49 -0.75 4.32 4.35 1vowP1 LYS 101 HB2 0.33 0.02 0.03 -0.04 1.87 2.21 1vowP1 LYS 101 HB3 0.07 0.01 0.24 -0.04 1.79 2.07 1vowP1 LYS 101 HG2 0.04 -0.01 -0.15 -0.04 1.46 1.29 1vowP1 LYS 101 HG3 0.08 0.04 -0.01 -0.04 1.46 1.53 1vowP1 LYS 101 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1vowP1 LYS 101 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1vowP1 LYS 101 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1vowP1 LYS 101 HE3 0.01 0.03 0.00 -0.04 2.99 2.98 1vowP1 ALA 102 H -0.01 0.55 0.15 -0.55 8.40 8.54 1vowP1 ALA 102 HA -0.02 0.05 0.31 -0.75 4.34 3.93 1vowP1 ALA 102 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50 1vowP1 LEU 103 H -0.06 0.14 0.16 -0.55 8.37 8.07 1vowP1 LEU 103 HA -0.06 0.08 0.11 -0.75 4.35 3.72 1vowP1 LEU 103 HB2 -0.08 0.16 -0.01 -0.04 1.64 1.67 1vowP1 LEU 103 HB3 -0.13 -0.06 -0.42 -0.04 1.64 0.99 1vowP1 LEU 103 HG -0.12 -0.04 -0.27 -0.04 1.64 1.17 1vowP1 LEU 103 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 1vowP1 LEU 103 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.70 1vowP1 ALA 104 H -0.12 0.45 -0.06 -0.55 8.40 8.12 1vowP1 ALA 104 HA -0.21 0.11 0.62 -0.75 4.34 4.10 1vowP1 ALA 104 HB3 -0.24 0.04 0.18 -0.04 1.41 1.34 1vowP1 ASP 105 H -0.05 0.87 0.22 -0.55 8.40 8.88 1vowP1 ASP 105 HA -0.02 0.17 0.61 -0.75 4.63 4.63 1vowP1 ASP 105 HB2 0.01 -0.01 0.03 -0.04 2.71 2.69 1vowP1 ASP 105 HB3 -0.00 -0.06 -0.11 -0.04 2.70 2.48 1vowP1 ALA 106 H -0.06 0.08 -0.94 -0.55 8.40 6.93 1vowP1 ALA 106 HA -0.02 0.15 0.51 -0.75 4.34 4.23 1vowP1 ALA 106 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 1vowP1 ALA 107 H -0.07 -0.02 -0.30 -0.55 8.40 7.47 1vowP1 ALA 107 HA -0.05 0.40 0.80 -0.75 4.34 4.74 1vowP1 ALA 107 HB3 -0.13 0.01 0.29 -0.04 1.41 1.54 1vowP1 ARG 108 H -0.04 0.12 0.11 -0.55 8.46 8.10 1vowP1 ARG 108 HA 0.01 0.64 0.53 -0.75 4.34 4.76 1vowP1 ARG 108 HB2 0.01 -0.06 -0.02 -0.04 1.90 1.80 1vowP1 ARG 108 HB3 0.03 0.03 0.11 -0.04 1.80 1.93 1vowP1 ARG 108 HG2 0.07 0.07 0.09 -0.04 1.67 1.86 1vowP1 ARG 108 HG3 0.01 -0.02 0.14 -0.04 1.67 1.76 1vowP1 ARG 108 HD2 0.17 -0.13 0.06 -0.04 3.22 3.29 1vowP1 ARG 108 HD3 0.07 0.02 0.03 -0.04 3.22 3.30 1vowP1 GLU 109 H -0.02 -0.10 -1.32 -0.55 8.60 6.62 1vowP1 GLU 109 HA -0.00 -0.00 0.24 -0.75 4.29 3.77 1vowP1 GLU 109 HB2 -0.01 -0.19 -0.09 -0.04 2.09 1.75 1vowP1 GLU 109 HB3 -0.01 0.22 -0.07 -0.04 1.99 2.09 1vowP1 GLU 109 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.10 1vowP1 GLU 109 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1vowP1 GLY 110 H -0.01 0.31 -0.06 -0.55 8.43 8.13 1vowP1 GLY 110 HA2 -0.00 0.12 0.81 -0.51 4.01 4.43 1vowP1 GLY 110 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 1vowP1 GLY 111 H -0.00 0.33 0.19 -0.55 8.43 8.40 1vowP1 GLY 111 HA2 0.01 0.16 0.71 -0.51 4.01 4.38 1vowP1 GLY 111 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 1vowP1 LEU 112 H 0.02 0.14 0.11 -0.55 8.37 8.09 1vowP1 LEU 112 HA 0.04 -0.11 0.43 -0.75 4.35 3.95 1vowP1 LEU 112 HB2 0.01 0.25 -0.14 -0.04 1.64 1.72 1vowP1 LEU 112 HB3 0.06 -0.11 -0.09 -0.04 1.64 1.45 1vowP1 LEU 112 HG 0.02 -0.00 0.03 -0.04 1.64 1.65 1vowP1 LEU 112 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 1vowP1 LEU 112 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.74 1vowP1 ASP 113 H 0.07 0.02 0.07 -0.55 8.40 8.02 1vowP1 ASP 113 HA 0.08 0.22 0.90 -0.75 4.63 5.07 1vowP1 ASP 113 HB2 0.04 0.08 -0.02 -0.04 2.71 2.77 1vowP1 ASP 113 HB3 0.05 -0.21 0.24 -0.04 2.70 2.73 1vowP1 PHE 114 H 0.22 0.24 -0.03 -0.55 8.34 8.22 1vowP1 PHE 114 HA 0.05 0.30 0.75 -0.75 4.62 4.97 1vowP1 PHE 114 HB2 0.05 -0.04 -0.14 -0.04 3.15 2.98 1vowP1 PHE 114 HB3 0.04 0.03 0.04 -0.04 3.06 3.13 1vowP1 PHE 114 HD2 0.10 0.09 -0.06 -0.04 7.28 7.37 1vowP1 PHE 114 HE2 0.19 -0.20 0.08 -0.04 7.38 7.42 1vowP1 PHE 114 HZ 0.19 0.01 0.02 -0.04 7.32 7.50