============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 3 0.840 7.982 96.892 25.792 -99.200 -91.000 PHE 4 1.000 15.964 97.894 29.673 -99.200 -91.000 PHE 18 1.000 12.264 102.535 17.637 -99.200 -91.000 HIS 26 0.900 3.403 86.757 23.133 -99.200 -91.000 HIS 27 0.900 4.977 92.888 27.707 -99.200 -91.000 PHE 46 1.000 22.550 108.043 24.933 -99.200 -91.000 TRP 67 1.040 16.012 110.897 20.947 -99.200 -91.000 TRP6 67 1.020 16.577 108.651 21.387 -99.200 -91.000 TYR 79 0.840 30.556 94.855 39.243 -99.200 -91.000 TRP 92 1.040 11.902 89.360 47.782 -99.200 -91.000 TRP6 92 1.020 12.480 90.996 49.379 -99.200 -91.000 HIS 103 0.900 27.297 97.698 36.092 -99.200 -91.000 PHE 105 1.000 21.777 91.614 41.210 -99.200 -91.000 PHE 108 1.000 30.141 84.129 47.683 -99.200 -91.000 TRP 120 1.040 18.979 83.055 39.320 -99.200 -91.000 TRP6 120 1.020 21.068 82.042 39.693 -99.200 -91.000 TYR 132 0.840 9.945 104.171 33.783 -99.200 -91.000 HIS 142 0.900 32.097 84.132 39.802 -99.200 -91.000 PHE 144 1.000 35.573 82.170 50.029 -99.200 -91.000 PHE 153 1.000 34.656 93.777 41.241 -99.200 -91.000 TYR 160 0.840 32.483 88.498 59.916 -99.200 -91.000 PHE 164 1.000 28.012 100.538 53.136 -99.200 -91.000 PHE 181 1.000 25.739 91.930 50.678 -99.200 -91.000 TYR 218 0.840 21.607 99.342 56.246 -99.200 -91.000 TYR 225 0.840 20.329 109.655 53.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhkA1 GLN 2 HA 0.05 -0.01 0.23 -0.75 4.36 3.87 1vhkA1 GLN 2 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1vhkA1 GLN 2 HB3 0.05 0.02 -0.05 -0.04 2.02 2.00 1vhkA1 GLN 2 HG2 0.04 -0.09 0.05 -0.04 2.40 2.36 1vhkA1 GLN 2 HG3 0.04 0.05 0.06 -0.04 2.39 2.50 1vhkA1 GLN 2 HE21 0.09 -0.01 -0.05 -0.04 6.97 6.95 1vhkA1 GLN 2 HE22 0.07 -0.04 -0.09 -0.04 7.69 7.59 1vhkA1 ARG 3 H -0.29 0.20 0.09 -0.55 8.46 7.91 1vhkA1 ARG 3 HA -0.28 0.31 1.20 -0.75 4.34 4.83 1vhkA1 ARG 3 HB2 -0.41 -0.04 -0.04 -0.04 1.90 1.37 1vhkA1 ARG 3 HB3 -0.25 0.12 0.14 -0.04 1.80 1.77 1vhkA1 ARG 3 HG2 -0.59 -0.06 -0.33 -0.04 1.67 0.64 1vhkA1 ARG 3 HG3 -0.53 -0.08 -0.13 -0.04 1.67 0.89 1vhkA1 ARG 3 HD2 -0.40 0.09 0.08 -0.04 3.22 2.94 1vhkA1 ARG 3 HD3 -0.33 -0.09 0.06 -0.04 3.22 2.82 1vhkA1 TYR 4 H -0.17 0.76 0.39 -0.55 8.29 8.73 1vhkA1 TYR 4 HA -0.15 0.15 0.99 -0.75 4.56 4.80 1vhkA1 TYR 4 HB2 -0.04 -0.01 -0.03 -0.04 3.06 2.94 1vhkA1 TYR 4 HB3 -0.00 -0.07 -0.21 -0.04 2.98 2.66 1vhkA1 TYR 4 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 1vhkA1 TYR 4 HE2 0.01 0.00 -0.16 -0.04 6.85 6.66 1vhkA1 PHE 5 H 0.17 0.17 0.10 -0.55 8.34 8.22 1vhkA1 PHE 5 HA 0.05 0.28 0.78 -0.75 4.62 4.98 1vhkA1 PHE 5 HB2 0.04 -0.07 0.15 -0.04 3.15 3.23 1vhkA1 PHE 5 HB3 0.04 0.03 -0.02 -0.04 3.06 3.06 1vhkA1 PHE 5 HD2 0.00 0.04 -0.09 -0.04 7.28 7.19 1vhkA1 PHE 5 HE2 -0.02 0.03 -0.46 -0.04 7.38 6.88 1vhkA1 PHE 5 HZ -0.02 0.15 -0.39 -0.04 7.32 7.02 1vhkA1 ILE 6 H 0.14 0.54 0.27 -0.55 8.25 8.65 1vhkA1 ILE 6 HA 0.12 0.05 0.70 -0.75 4.18 4.30 1vhkA1 ILE 6 HB 0.05 0.00 0.02 -0.04 1.89 1.92 1vhkA1 ILE 6 HG12 0.07 0.15 -0.07 -0.04 1.49 1.61 1vhkA1 ILE 6 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.05 1vhkA1 ILE 6 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 1vhkA1 ILE 6 HD13 0.16 0.01 -0.28 -0.04 0.88 0.73 1vhkA1 GLU 7 H 0.09 0.15 0.11 -0.55 8.60 8.40 1vhkA1 GLU 7 HA 0.07 0.20 0.62 -0.75 4.29 4.43 1vhkA1 GLU 7 HB2 0.06 -0.02 0.21 -0.04 2.09 2.30 1vhkA1 GLU 7 HB3 0.05 0.01 0.19 -0.04 1.99 2.20 1vhkA1 GLU 7 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 1vhkA1 GLU 7 HG3 0.06 -0.02 0.08 -0.04 2.34 2.41 1vhkA1 LEU 8 H 0.05 0.33 -0.49 -0.55 8.37 7.72 1vhkA1 LEU 8 HA 0.03 0.16 0.72 -0.75 4.35 4.51 1vhkA1 LEU 8 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1vhkA1 LEU 8 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1vhkA1 LEU 8 HG 0.03 0.05 -0.08 -0.04 1.64 1.61 1vhkA1 LEU 8 HD13 0.04 0.07 0.11 -0.04 0.93 1.10 1vhkA1 LEU 8 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1vhkA1 THR 9 H 0.02 0.12 0.15 -0.55 8.28 8.02 1vhkA1 THR 9 HA 0.07 0.07 0.78 -0.75 4.39 4.56 1vhkA1 THR 9 HB 0.00 -0.10 0.10 -0.04 4.32 4.28 1vhkA1 THR 9 HG23 0.01 -0.02 0.09 -0.04 1.22 1.25 1vhkA1 LYS 10 H 0.05 0.19 0.14 -0.55 8.42 8.24 1vhkA1 LYS 10 HA 0.01 0.14 0.39 -0.75 4.32 4.11 1vhkA1 LYS 10 HB2 -0.33 0.02 0.11 -0.04 1.87 1.63 1vhkA1 LYS 10 HB3 -0.59 0.00 0.14 -0.04 1.79 1.30 1vhkA1 LYS 10 HG2 -0.73 0.00 -0.28 -0.04 1.46 0.42 1vhkA1 LYS 10 HG3 -1.56 0.04 -0.02 -0.04 1.46 -0.13 1vhkA1 LYS 10 HD2 -1.48 0.01 -0.03 -0.04 1.69 0.16 1vhkA1 LYS 10 HD3 -1.30 0.01 -0.02 -0.04 1.68 0.32 1vhkA1 LYS 10 HE2 -0.88 -0.00 -0.07 -0.04 2.99 2.00 1vhkA1 LYS 10 HE3 -2.18 0.02 -0.06 -0.04 2.99 0.72 1vhkA1 GLN 11 H -0.15 0.11 -0.08 -0.55 8.47 7.80 1vhkA1 GLN 11 HA -0.14 0.13 0.34 -0.75 4.36 3.93 1vhkA1 GLN 11 HB2 -0.08 -0.03 0.08 -0.04 2.15 2.09 1vhkA1 GLN 11 HB3 -0.08 0.08 0.06 -0.04 2.02 2.04 1vhkA1 GLN 11 HG2 -0.21 0.05 0.00 -0.04 2.40 2.20 1vhkA1 GLN 11 HG3 -0.20 -0.06 0.06 -0.04 2.39 2.15 1vhkA1 GLN 11 HE21 -0.10 0.03 0.00 -0.04 6.97 6.87 1vhkA1 GLN 11 HE22 -0.16 0.01 -0.00 -0.04 7.69 7.49 1vhkA1 GLN 12 H -0.03 0.00 -0.38 -0.55 8.47 7.52 1vhkA1 GLN 12 HA -0.00 0.12 0.46 -0.75 4.36 4.19 1vhkA1 GLN 12 HB2 0.01 -0.15 0.15 -0.04 2.15 2.12 1vhkA1 GLN 12 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1vhkA1 GLN 12 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 1vhkA1 GLN 12 HG3 0.00 -0.08 0.05 -0.04 2.39 2.32 1vhkA1 GLN 12 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 1vhkA1 GLN 12 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1vhkA1 ILE 13 H -0.00 0.43 -0.15 -0.55 8.25 7.98 1vhkA1 ILE 13 HA 0.00 0.06 0.59 -0.75 4.18 4.08 1vhkA1 ILE 13 HB 0.13 0.09 0.06 -0.04 1.89 2.12 1vhkA1 ILE 13 HG12 -0.32 -0.04 -0.09 -0.04 1.49 1.00 1vhkA1 ILE 13 HG13 -0.06 0.06 -0.07 -0.04 1.21 1.10 1vhkA1 ILE 13 HG23 -0.33 -0.00 -0.14 -0.04 0.93 0.41 1vhkA1 ILE 13 HD13 -0.20 -0.03 -0.19 -0.04 0.88 0.42 1vhkA1 GLU 14 H 0.02 0.30 -0.16 -0.55 8.60 8.20 1vhkA1 GLU 14 HA 0.14 0.10 0.45 -0.75 4.29 4.23 1vhkA1 GLU 14 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 1vhkA1 GLU 14 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 1vhkA1 GLU 14 HG2 0.09 -0.00 -0.08 -0.04 2.34 2.31 1vhkA1 GLU 14 HG3 -0.26 -0.06 -0.18 -0.04 2.34 1.80 1vhkA1 GLU 15 H 0.02 0.13 -0.39 -0.55 8.60 7.81 1vhkA1 GLU 15 HA 0.01 -0.06 0.32 -0.75 4.29 3.81 1vhkA1 GLU 15 HB2 0.01 -0.05 0.20 -0.04 2.09 2.21 1vhkA1 GLU 15 HB3 0.04 0.26 0.15 -0.04 1.99 2.39 1vhkA1 GLU 15 HG2 0.02 0.01 -0.19 -0.04 2.34 2.14 1vhkA1 GLU 15 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 1vhkA1 ALA 16 H 0.07 0.16 -0.22 -0.55 8.40 7.87 1vhkA1 ALA 16 HA 0.04 0.15 0.89 -0.75 4.34 4.67 1vhkA1 ALA 16 HB3 0.06 -0.00 0.11 -0.04 1.41 1.53 1vhkA1 PRO 17 HA 0.06 0.15 0.48 -0.51 4.44 4.62 1vhkA1 PRO 17 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.23 1vhkA1 PRO 17 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1vhkA1 PRO 17 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1vhkA1 PRO 17 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1vhkA1 PRO 17 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 1vhkA1 PRO 17 HD3 0.04 0.12 0.27 -0.04 3.65 4.04 1vhkA1 THR 18 H 0.06 0.14 -0.00 -0.55 8.28 7.94 1vhkA1 THR 18 HA 0.07 0.23 0.83 -0.75 4.39 4.76 1vhkA1 THR 18 HB -0.10 0.04 0.11 -0.04 4.32 4.33 1vhkA1 THR 18 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.96 1vhkA1 PHE 19 H -0.27 0.58 0.41 -0.55 8.34 8.51 1vhkA1 PHE 19 HA 0.01 0.12 0.72 -0.75 4.62 4.73 1vhkA1 PHE 19 HB2 0.03 -0.05 0.10 -0.04 3.15 3.19 1vhkA1 PHE 19 HB3 0.04 0.18 -0.11 -0.04 3.06 3.12 1vhkA1 PHE 19 HD2 0.01 0.06 -0.24 -0.04 7.28 7.07 1vhkA1 PHE 19 HE2 -0.05 -0.01 -0.28 -0.04 7.38 7.00 1vhkA1 PHE 19 HZ -0.06 0.02 -0.23 -0.04 7.32 7.01 1vhkA1 SER 20 H 0.15 0.20 0.18 -0.55 8.46 8.44 1vhkA1 SER 20 HA -0.15 0.38 1.27 -0.75 4.49 5.24 1vhkA1 SER 20 HB2 -0.02 -0.03 -0.10 -0.04 3.95 3.76 1vhkA1 SER 20 HB3 -0.04 -0.02 -0.14 -0.04 3.93 3.69 1vhkA1 ILE 21 H -0.06 0.78 0.35 -0.55 8.25 8.77 1vhkA1 ILE 21 HA 0.07 0.10 0.79 -0.75 4.18 4.39 1vhkA1 ILE 21 HB -0.07 -0.03 0.07 -0.04 1.89 1.81 1vhkA1 ILE 21 HG12 0.13 -0.01 -0.21 -0.04 1.49 1.36 1vhkA1 ILE 21 HG13 -0.09 0.06 -0.12 -0.04 1.21 1.02 1vhkA1 ILE 21 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1vhkA1 ILE 21 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.56 1vhkA1 THR 22 H 0.04 0.21 0.20 -0.55 8.28 8.18 1vhkA1 THR 22 HA 0.01 0.30 0.99 -0.75 4.39 4.94 1vhkA1 THR 22 HB 0.02 0.01 0.17 -0.04 4.32 4.47 1vhkA1 THR 22 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1vhkA1 GLY 23 H 0.03 0.29 0.18 -0.55 8.43 8.38 1vhkA1 GLY 23 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 1vhkA1 GLY 23 HA3 0.04 0.13 0.50 -0.51 4.01 4.17 1vhkA1 GLU 24 H 0.05 0.20 0.19 -0.55 8.60 8.50 1vhkA1 GLU 24 HA 0.08 0.09 0.45 -0.75 4.29 4.15 1vhkA1 GLU 24 HB2 0.07 0.00 0.21 -0.04 2.09 2.32 1vhkA1 GLU 24 HB3 0.09 0.09 -0.05 -0.04 1.99 2.08 1vhkA1 GLU 24 HG2 0.07 0.03 0.03 -0.04 2.34 2.43 1vhkA1 GLU 24 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 1vhkA1 GLU 25 H 0.07 0.15 -0.12 -0.55 8.60 8.16 1vhkA1 GLU 25 HA 0.12 0.10 0.30 -0.75 4.29 4.06 1vhkA1 GLU 25 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.98 1vhkA1 GLU 25 HB3 -0.18 0.06 -0.21 -0.04 1.99 1.62 1vhkA1 GLU 25 HG2 0.16 0.05 -0.07 -0.04 2.34 2.43 1vhkA1 GLU 25 HG3 0.27 0.05 -0.01 -0.04 2.34 2.61 1vhkA1 VAL 26 H 0.02 0.14 -0.65 -0.55 8.24 7.20 1vhkA1 VAL 26 HA -0.06 0.08 0.24 -0.75 4.13 3.64 1vhkA1 VAL 26 HB -0.02 -0.01 -0.26 -0.04 2.12 1.79 1vhkA1 VAL 26 HG13 0.01 0.11 -0.29 -0.04 0.97 0.75 1vhkA1 VAL 26 HG23 0.03 -0.04 -0.27 -0.04 0.95 0.63 1vhkA1 HIS 27 H 0.14 0.30 -0.16 -0.55 8.41 8.15 1vhkA1 HIS 27 HA 0.01 -0.01 0.27 -0.75 4.63 4.15 1vhkA1 HIS 27 HB2 0.03 -0.02 0.11 -0.04 3.26 3.34 1vhkA1 HIS 27 HB3 0.05 0.22 0.14 -0.04 3.20 3.57 1vhkA1 HIS 27 HD2 0.08 0.02 -0.16 -0.04 6.97 6.87 1vhkA1 HIS 27 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1vhkA1 HIS 28 H 0.18 0.25 -0.28 -0.55 8.41 8.02 1vhkA1 HIS 28 HA -0.11 -0.04 0.55 -0.75 4.63 4.28 1vhkA1 HIS 28 HB2 0.13 -0.08 0.03 -0.04 3.26 3.29 1vhkA1 HIS 28 HB3 0.15 0.07 0.05 -0.04 3.20 3.42 1vhkA1 HIS 28 HD2 0.07 -0.07 0.00 -0.04 6.97 6.93 1vhkA1 HIS 28 HE1 0.06 0.10 -0.08 -0.04 7.75 7.78 1vhkA1 ILE 29 H -0.00 0.59 -0.11 -0.55 8.25 8.17 1vhkA1 ILE 29 HA -0.02 0.06 0.33 -0.75 4.18 3.79 1vhkA1 ILE 29 HB -0.11 -0.05 0.16 -0.04 1.89 1.86 1vhkA1 ILE 29 HG12 -0.38 0.02 -0.11 -0.04 1.49 0.98 1vhkA1 ILE 29 HG13 -0.37 0.07 -0.03 -0.04 1.21 0.84 1vhkA1 ILE 29 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1vhkA1 ILE 29 HD13 -0.37 -0.07 -0.24 -0.04 0.88 0.16 1vhkA1 VAL 30 H -0.08 0.74 0.05 -0.55 8.24 8.40 1vhkA1 VAL 30 HA -0.07 0.07 0.36 -0.75 4.13 3.73 1vhkA1 VAL 30 HB -0.04 -0.13 -0.01 -0.04 2.12 1.90 1vhkA1 VAL 30 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1vhkA1 VAL 30 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.86 1vhkA1 ASN 31 H -0.20 0.15 0.05 -0.55 8.53 7.99 1vhkA1 ASN 31 HA -0.09 0.08 0.62 -0.75 4.76 4.62 1vhkA1 ASN 31 HB2 -0.64 0.06 0.19 -0.04 2.88 2.44 1vhkA1 ASN 31 HB3 -0.06 -0.06 -0.02 -0.04 2.79 2.62 1vhkA1 ASN 31 HD21 0.17 -0.03 0.03 -0.04 7.03 7.16 1vhkA1 ASN 31 HD22 0.76 -0.04 0.07 -0.04 7.74 8.49 1vhkA1 VAL 32 H -0.49 0.36 0.09 -0.55 8.24 7.65 1vhkA1 VAL 32 HA -0.14 -0.05 0.21 -0.75 4.13 3.41 1vhkA1 VAL 32 HB -0.41 0.17 0.22 -0.04 2.12 2.05 1vhkA1 VAL 32 HG13 -0.10 -0.02 0.06 -0.04 0.97 0.87 1vhkA1 VAL 32 HG23 -0.16 -0.03 -0.01 -0.04 0.95 0.71 1vhkA1 ARG 34 HA -0.07 0.41 0.24 -0.75 4.34 4.17 1vhkA1 ARG 34 HB2 -0.05 -0.06 0.11 -0.04 1.90 1.87 1vhkA1 ARG 34 HB3 -0.04 -0.14 0.10 -0.04 1.80 1.68 1vhkA1 ARG 34 HG2 -0.04 -0.01 0.11 -0.04 1.67 1.68 1vhkA1 ARG 34 HG3 -0.06 0.31 0.04 -0.04 1.67 1.91 1vhkA1 ARG 34 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 1vhkA1 ARG 34 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.08 1vhkA1 ASN 36 HA -0.03 -0.09 0.16 -0.75 4.76 4.04 1vhkA1 ASN 36 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 1vhkA1 ASN 36 HB3 -0.02 -0.10 0.08 -0.04 2.79 2.71 1vhkA1 ASN 36 HD21 -0.02 0.03 0.12 -0.04 7.03 7.12 1vhkA1 ASN 36 HD22 -0.02 -0.04 0.12 -0.04 7.74 7.76 1vhkA1 GLU 37 H -0.03 0.02 0.07 -0.55 8.60 8.11 1vhkA1 GLU 37 HA -0.04 0.07 0.31 -0.75 4.29 3.87 1vhkA1 GLU 37 HB2 -0.03 0.07 0.05 -0.04 2.09 2.14 1vhkA1 GLU 37 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.82 1vhkA1 GLU 37 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 1vhkA1 GLU 37 HG3 -0.03 -0.06 0.15 -0.04 2.34 2.36 1vhkA1 GLY 38 H -0.04 0.76 0.36 -0.55 8.43 8.97 1vhkA1 GLY 38 HA2 -0.03 -0.08 0.35 -0.51 4.01 3.75 1vhkA1 GLY 38 HA3 -0.02 0.10 0.68 -0.51 4.01 4.26 1vhkA1 ASP 39 H -0.03 0.56 -0.11 -0.55 8.40 8.28 1vhkA1 ASP 39 HA -0.01 0.03 0.63 -0.75 4.63 4.52 1vhkA1 ASP 39 HB2 -0.02 0.16 0.13 -0.04 2.71 2.93 1vhkA1 ASP 39 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.61 1vhkA1 GLN 40 H -0.00 0.16 0.22 -0.55 8.47 8.31 1vhkA1 GLN 40 HA -0.02 0.24 1.09 -0.75 4.36 4.92 1vhkA1 GLN 40 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.22 1vhkA1 GLN 40 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1vhkA1 GLN 40 HG2 -0.02 0.01 -0.11 -0.04 2.40 2.24 1vhkA1 GLN 40 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.37 1vhkA1 GLN 40 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1vhkA1 GLN 40 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.56 1vhkA1 ILE 41 H 0.00 0.54 0.34 -0.55 8.25 8.59 1vhkA1 ILE 41 HA 0.05 0.26 0.93 -0.75 4.18 4.66 1vhkA1 ILE 41 HB 0.22 0.16 0.12 -0.04 1.89 2.35 1vhkA1 ILE 41 HG12 0.02 -0.05 -0.15 -0.04 1.49 1.27 1vhkA1 ILE 41 HG13 0.09 -0.04 -0.44 -0.04 1.21 0.77 1vhkA1 ILE 41 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.81 1vhkA1 ILE 41 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 1vhkA1 ILE 42 H 0.01 0.92 0.40 -0.55 8.25 9.03 1vhkA1 ILE 42 HA -0.08 0.23 1.13 -0.75 4.18 4.71 1vhkA1 ILE 42 HB -0.25 -0.01 0.11 -0.04 1.89 1.70 1vhkA1 ILE 42 HG12 -0.03 -0.02 -0.19 -0.04 1.49 1.21 1vhkA1 ILE 42 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.03 1vhkA1 ILE 42 HG23 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1vhkA1 ILE 42 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1vhkA1 CYS 43 H -0.09 0.64 0.36 -0.55 8.50 8.86 1vhkA1 CYS 43 HA -0.06 0.34 1.05 -0.75 4.58 5.16 1vhkA1 CYS 43 HB2 -0.00 -0.05 -0.00 -0.04 2.97 2.87 1vhkA1 CYS 43 HB3 0.02 -0.04 -0.07 -0.04 2.97 2.84 1vhkA1 CYS 44 H -0.13 0.65 0.32 -0.55 8.50 8.80 1vhkA1 CYS 44 HA 0.05 0.24 0.84 -0.75 4.58 4.95 1vhkA1 CYS 44 HB2 -0.25 0.03 -0.16 -0.04 2.97 2.54 1vhkA1 CYS 44 HB3 -0.21 -0.05 -0.01 -0.04 2.97 2.66 1vhkA1 SER 45 H 0.21 0.60 0.22 -0.55 8.46 8.95 1vhkA1 SER 45 HA 0.11 0.12 0.60 -0.75 4.49 4.57 1vhkA1 SER 45 HB2 0.14 -0.11 0.11 -0.04 3.95 4.05 1vhkA1 SER 45 HB3 0.19 0.07 -0.08 -0.04 3.93 4.06 1vhkA1 GLN 46 H 0.10 0.62 0.40 -0.55 8.47 9.05 1vhkA1 GLN 46 HA 0.10 0.17 0.24 -0.75 4.36 4.11 1vhkA1 GLN 46 HB2 0.06 -0.06 -0.13 -0.04 2.15 1.98 1vhkA1 GLN 46 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1vhkA1 GLN 46 HG2 0.07 0.04 0.08 -0.04 2.40 2.54 1vhkA1 GLN 46 HG3 0.06 0.17 -0.23 -0.04 2.39 2.36 1vhkA1 GLN 46 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 1vhkA1 GLN 46 HE22 0.05 -0.02 -0.20 -0.04 7.69 7.47 1vhkA1 ASP 47 H 0.14 -0.11 -0.18 -0.55 8.40 7.70 1vhkA1 ASP 47 HA 0.05 0.31 0.92 -0.75 4.63 5.16 1vhkA1 ASP 47 HB2 0.16 0.10 0.25 -0.04 2.71 3.18 1vhkA1 ASP 47 HB3 0.10 0.04 0.12 -0.04 2.70 2.92 1vhkA1 GLY 48 H 0.07 0.44 -0.37 -0.55 8.43 8.02 1vhkA1 GLY 48 HA2 0.01 0.45 0.34 -0.51 4.01 4.31 1vhkA1 GLY 48 HA3 -0.16 0.08 0.44 -0.51 4.01 3.86 1vhkA1 PHE 49 H 0.22 -0.12 -0.17 -0.55 8.34 7.71 1vhkA1 PHE 49 HA 0.11 0.22 0.72 -0.75 4.62 4.91 1vhkA1 PHE 49 HB2 0.07 -0.20 0.12 -0.04 3.15 3.10 1vhkA1 PHE 49 HB3 0.12 0.05 -0.01 -0.04 3.06 3.17 1vhkA1 PHE 49 HD2 -0.03 -0.12 -0.03 -0.04 7.28 7.05 1vhkA1 PHE 49 HE2 -0.06 0.01 0.01 -0.04 7.38 7.30 1vhkA1 PHE 49 HZ -0.06 0.02 -0.00 -0.04 7.32 7.25 1vhkA1 GLU 50 H 0.26 0.18 0.27 -0.55 8.60 8.77 1vhkA1 GLU 50 HA 0.08 0.29 0.98 -0.75 4.29 4.89 1vhkA1 GLU 50 HB2 0.03 0.15 0.07 -0.04 2.09 2.29 1vhkA1 GLU 50 HB3 0.09 -0.18 0.17 -0.04 1.99 2.03 1vhkA1 GLU 50 HG2 -0.04 -0.10 -0.37 -0.04 2.34 1.80 1vhkA1 GLU 50 HG3 -0.11 0.07 -0.11 -0.04 2.34 2.15 1vhkA1 ALA 51 H -0.10 1.12 0.53 -0.55 8.40 9.41 1vhkA1 ALA 51 HA -0.29 0.16 1.36 -0.75 4.34 4.82 1vhkA1 ALA 51 HB3 -1.02 -0.03 -0.09 -0.04 1.41 0.24 1vhkA1 LYS 52 H -0.23 0.62 0.39 -0.55 8.42 8.64 1vhkA1 LYS 52 HA -0.09 0.28 1.10 -0.75 4.32 4.86 1vhkA1 LYS 52 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.87 1vhkA1 LYS 52 HB3 -0.08 -0.12 0.19 -0.04 1.79 1.74 1vhkA1 LYS 52 HG2 -0.04 0.00 -0.00 -0.04 1.46 1.38 1vhkA1 LYS 52 HG3 -0.03 0.12 0.10 -0.04 1.46 1.60 1vhkA1 LYS 52 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1vhkA1 LYS 52 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1vhkA1 LYS 52 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1vhkA1 LYS 52 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1vhkA1 CYS 53 H -0.05 0.80 0.37 -0.55 8.50 9.07 1vhkA1 CYS 53 HA -0.06 0.16 1.19 -0.75 4.58 5.11 1vhkA1 CYS 53 HB2 0.02 -0.01 -0.12 -0.04 2.97 2.81 1vhkA1 CYS 53 HB3 -0.01 -0.03 -0.10 -0.04 2.97 2.80 1vhkA1 GLU 54 H -0.06 0.61 0.34 -0.55 8.60 8.94 1vhkA1 GLU 54 HA -0.04 0.31 0.87 -0.75 4.29 4.68 1vhkA1 GLU 54 HB2 -0.04 -0.03 -0.04 -0.04 2.09 1.94 1vhkA1 GLU 54 HB3 -0.05 -0.09 0.09 -0.04 1.99 1.89 1vhkA1 GLU 54 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.08 1vhkA1 GLU 54 HG3 -0.03 0.18 -0.14 -0.04 2.34 2.30 1vhkA1 LEU 55 H -0.05 1.07 0.24 -0.55 8.37 9.08 1vhkA1 LEU 55 HA -0.12 0.09 0.77 -0.75 4.35 4.34 1vhkA1 LEU 55 HB2 -0.05 0.11 0.17 -0.04 1.64 1.83 1vhkA1 LEU 55 HB3 -0.07 -0.07 -0.13 -0.04 1.64 1.33 1vhkA1 LEU 55 HG -0.07 -0.00 -0.12 -0.04 1.64 1.40 1vhkA1 LEU 55 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.53 1vhkA1 LEU 55 HD23 -0.03 0.05 -0.22 -0.04 0.89 0.64 1vhkA1 GLN 56 H -0.12 0.39 0.38 -0.55 8.47 8.58 1vhkA1 GLN 56 HA -0.05 0.09 0.68 -0.75 4.36 4.33 1vhkA1 GLN 56 HB2 -0.07 0.02 0.02 -0.04 2.15 2.08 1vhkA1 GLN 56 HB3 -0.10 -0.05 -0.05 -0.04 2.02 1.78 1vhkA1 GLN 56 HG2 -0.05 -0.05 -0.17 -0.04 2.40 2.08 1vhkA1 GLN 56 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 1vhkA1 GLN 56 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 1vhkA1 GLN 56 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.53 1vhkA1 SER 57 H -0.10 0.50 0.25 -0.55 8.46 8.57 1vhkA1 SER 57 HA -0.05 0.22 0.94 -0.75 4.49 4.85 1vhkA1 SER 57 HB2 -0.04 0.10 -0.13 -0.04 3.95 3.83 1vhkA1 SER 57 HB3 -0.07 -0.09 0.06 -0.04 3.93 3.78 1vhkA1 VAL 58 H -0.04 0.24 0.10 -0.55 8.24 7.99 1vhkA1 VAL 58 HA -0.06 0.11 1.01 -0.75 4.13 4.43 1vhkA1 VAL 58 HB -0.04 0.13 0.02 -0.04 2.12 2.18 1vhkA1 VAL 58 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 1vhkA1 VAL 58 HG23 -0.04 -0.00 0.06 -0.04 0.95 0.93 1vhkA1 SER 59 H -0.04 0.58 0.27 -0.55 8.46 8.73 1vhkA1 SER 59 HA -0.02 0.23 0.85 -0.75 4.49 4.79 1vhkA1 SER 59 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 1vhkA1 SER 59 HB3 -0.02 0.10 0.11 -0.04 3.93 4.08 1vhkA1 LYS 60 H -0.01 0.10 0.18 -0.55 8.42 8.13 1vhkA1 LYS 60 HA 0.00 0.28 0.74 -0.75 4.32 4.59 1vhkA1 LYS 60 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 1vhkA1 LYS 60 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1vhkA1 LYS 60 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1vhkA1 LYS 60 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1vhkA1 LYS 60 HD2 0.04 -0.01 0.04 -0.04 1.69 1.71 1vhkA1 LYS 60 HD3 0.03 0.03 0.12 -0.04 1.68 1.82 1vhkA1 LYS 60 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1vhkA1 LYS 60 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1vhkA1 ASP 61 H -0.00 -0.21 0.02 -0.55 8.40 7.67 1vhkA1 ASP 61 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1vhkA1 ASP 61 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1vhkA1 ASP 61 HB3 0.01 0.10 -0.17 -0.04 2.70 2.60 1vhkA1 LYS 62 H -0.01 -0.11 0.06 -0.55 8.42 7.80 1vhkA1 LYS 62 HA -0.01 0.34 0.75 -0.75 4.32 4.64 1vhkA1 LYS 62 HB2 -0.01 -0.11 -0.01 -0.04 1.87 1.71 1vhkA1 LYS 62 HB3 -0.02 0.02 -0.09 -0.04 1.79 1.66 1vhkA1 LYS 62 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1vhkA1 LYS 62 HG3 -0.00 0.09 0.04 -0.04 1.46 1.55 1vhkA1 LYS 62 HD2 0.00 -0.11 -0.53 -0.04 1.69 1.01 1vhkA1 LYS 62 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.50 1vhkA1 LYS 62 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 1vhkA1 LYS 62 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1vhkA1 VAL 63 H -0.05 0.38 0.18 -0.55 8.24 8.20 1vhkA1 VAL 63 HA -0.07 0.18 0.85 -0.75 4.13 4.34 1vhkA1 VAL 63 HB -0.09 -0.06 0.09 -0.04 2.12 2.02 1vhkA1 VAL 63 HG13 -0.14 0.03 -0.15 -0.04 0.97 0.67 1vhkA1 VAL 63 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1vhkA1 SER 64 H -0.10 0.67 0.30 -0.55 8.46 8.78 1vhkA1 SER 64 HA -0.21 0.25 1.12 -0.75 4.49 4.90 1vhkA1 SER 64 HB2 -0.09 -0.10 0.15 -0.04 3.95 3.87 1vhkA1 SER 64 HB3 -0.12 0.07 0.02 -0.04 3.93 3.85 1vhkA1 CYS 65 H -0.56 0.86 0.48 -0.55 8.50 8.73 1vhkA1 CYS 65 HA -0.27 0.22 1.17 -0.75 4.58 4.95 1vhkA1 CYS 65 HB2 -1.87 -0.05 -0.11 -0.04 2.97 0.90 1vhkA1 CYS 65 HB3 -0.36 0.03 -0.13 -0.04 2.97 2.46 1vhkA1 LEU 66 H -0.14 0.58 0.35 -0.55 8.37 8.60 1vhkA1 LEU 66 HA -0.01 0.22 0.89 -0.75 4.35 4.70 1vhkA1 LEU 66 HB2 -0.04 -0.00 0.06 -0.04 1.64 1.62 1vhkA1 LEU 66 HB3 -0.06 0.02 0.21 -0.04 1.64 1.77 1vhkA1 LEU 66 HG -0.03 -0.03 -0.42 -0.04 1.64 1.12 1vhkA1 LEU 66 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1vhkA1 LEU 66 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1vhkA1 VAL 67 H 0.08 0.27 0.12 -0.55 8.24 8.16 1vhkA1 VAL 67 HA -0.08 0.14 0.93 -0.75 4.13 4.36 1vhkA1 VAL 67 HB -0.33 -0.01 -0.03 -0.04 2.12 1.71 1vhkA1 VAL 67 HG13 0.11 0.01 -0.03 -0.04 0.97 1.02 1vhkA1 VAL 67 HG23 -0.72 -0.03 -0.24 -0.04 0.95 -0.08 1vhkA1 ILE 68 H -0.12 0.60 0.36 -0.55 8.25 8.54 1vhkA1 ILE 68 HA -0.05 0.15 0.72 -0.75 4.18 4.25 1vhkA1 ILE 68 HB -0.03 -0.03 0.10 -0.04 1.89 1.89 1vhkA1 ILE 68 HG12 -0.07 0.13 -0.17 -0.04 1.49 1.34 1vhkA1 ILE 68 HG13 -0.06 -0.02 -0.07 -0.04 1.21 1.02 1vhkA1 ILE 68 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1vhkA1 ILE 68 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 1vhkA1 GLU 69 H -0.27 0.24 0.01 -0.55 8.60 8.04 1vhkA1 GLU 69 HA -0.05 0.10 0.70 -0.75 4.29 4.28 1vhkA1 GLU 69 HB2 -0.04 0.08 -0.56 -0.04 2.09 1.52 1vhkA1 GLU 69 HB3 -0.06 -0.10 -0.05 -0.04 1.99 1.73 1vhkA1 GLU 69 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 1vhkA1 GLU 69 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 1vhkA1 TRP 70 H 0.15 0.22 0.09 -0.55 7.97 7.88 1vhkA1 TRP 70 HA 0.03 0.18 0.92 -0.75 4.62 5.00 1vhkA1 TRP 70 HB2 0.01 0.02 0.20 -0.04 3.23 3.42 1vhkA1 TRP 70 HB3 0.03 -0.02 0.09 -0.04 3.23 3.28 1vhkA1 TRP 70 HD1 -0.01 0.03 -0.04 -0.04 7.22 7.16 1vhkA1 TRP 70 HE1 -0.02 0.07 -0.09 -0.04 10.20 10.11 1vhkA1 TRP 70 HE3 0.06 0.07 -0.14 -0.04 7.59 7.54 1vhkA1 TRP 70 HZ2 -0.08 0.06 -0.15 -0.04 7.44 7.22 1vhkA1 TRP 70 HZ3 0.06 0.04 -0.31 -0.04 7.13 6.87 1vhkA1 TRP 70 HH2 -0.11 -0.05 -0.10 -0.04 7.19 6.89 1vhkA1 THR 71 H 0.12 0.46 0.25 -0.55 8.28 8.56 1vhkA1 THR 71 HA 0.09 0.09 0.41 -0.75 4.39 4.23 1vhkA1 THR 71 HB 0.06 0.03 0.03 -0.04 4.32 4.40 1vhkA1 THR 71 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1vhkA1 ASN 72 H 0.25 0.07 -0.14 -0.55 8.53 8.17 1vhkA1 ASN 72 HA 0.18 -0.03 0.26 -0.75 4.76 4.41 1vhkA1 ASN 72 HB2 0.10 0.24 -0.28 -0.04 2.88 2.90 1vhkA1 ASN 72 HB3 0.09 -0.02 0.19 -0.04 2.79 3.00 1vhkA1 ASN 72 HD21 0.10 -0.06 -0.03 -0.04 7.03 7.00 1vhkA1 ASN 72 HD22 0.10 0.06 -0.11 -0.04 7.74 7.75 1vhkA1 GLU 73 H 0.10 -0.04 -0.34 -0.55 8.60 7.77 1vhkA1 GLU 73 HA 0.05 0.13 0.60 -0.75 4.29 4.32 1vhkA1 GLU 73 HB2 0.07 -0.11 0.03 -0.04 2.09 2.03 1vhkA1 GLU 73 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 1vhkA1 GLU 73 HG2 0.06 0.09 -0.09 -0.04 2.34 2.36 1vhkA1 GLU 73 HG3 0.07 -0.02 -0.04 -0.04 2.34 2.31 1vhkA1 ASN 74 H 0.03 0.25 0.19 -0.55 8.53 8.46 1vhkA1 ASN 74 HA 0.00 0.22 1.03 -0.75 4.76 5.25 1vhkA1 ASN 74 HB2 -0.03 0.00 0.00 -0.04 2.88 2.82 1vhkA1 ASN 74 HB3 -0.00 0.03 0.13 -0.04 2.79 2.91 1vhkA1 ASN 74 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 1vhkA1 ASN 74 HD22 -0.09 0.05 0.07 -0.04 7.74 7.73 1vhkA1 ARG 75 H 0.02 0.15 0.06 -0.55 8.46 8.14 1vhkA1 ARG 75 HA 0.02 0.23 0.74 -0.75 4.34 4.58 1vhkA1 ARG 75 HB2 0.06 0.16 0.09 -0.04 1.90 2.18 1vhkA1 ARG 75 HB3 0.05 0.04 0.13 -0.04 1.80 1.98 1vhkA1 ARG 75 HG2 0.05 -0.00 -0.17 -0.04 1.67 1.50 1vhkA1 ARG 75 HG3 0.06 -0.17 -0.32 -0.04 1.67 1.20 1vhkA1 ARG 75 HD2 0.16 0.33 0.05 -0.04 3.22 3.72 1vhkA1 ARG 75 HD3 0.09 0.02 -0.01 -0.04 3.22 3.29 1vhkA1 GLU 76 H 0.01 0.00 -0.18 -0.55 8.60 7.88 1vhkA1 GLU 76 HA 0.02 0.12 0.55 -0.75 4.29 4.22 1vhkA1 GLU 76 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.06 1vhkA1 GLU 76 HB3 0.01 0.15 0.04 -0.04 1.99 2.15 1vhkA1 GLU 76 HG2 0.01 -0.14 0.02 -0.04 2.34 2.18 1vhkA1 GLU 76 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1vhkA1 LEU 77 H 0.01 0.15 0.19 -0.55 8.37 8.17 1vhkA1 LEU 77 HA -0.00 0.10 0.57 -0.75 4.35 4.27 1vhkA1 LEU 77 HB2 0.00 0.05 0.17 -0.04 1.64 1.81 1vhkA1 LEU 77 HB3 -0.00 -0.13 -0.07 -0.04 1.64 1.40 1vhkA1 LEU 77 HG 0.01 0.05 0.15 -0.04 1.64 1.80 1vhkA1 LEU 77 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1vhkA1 LEU 77 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1vhkA1 PRO 78 HA -0.02 0.05 0.23 -0.51 4.44 4.19 1vhkA1 PRO 78 HB2 -0.02 -0.01 -0.06 -0.04 2.28 2.15 1vhkA1 PRO 78 HB3 -0.02 0.00 0.12 -0.04 2.02 2.09 1vhkA1 PRO 78 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1vhkA1 PRO 78 HG3 -0.02 0.19 0.05 -0.04 2.03 2.21 1vhkA1 PRO 78 HD2 -0.01 0.05 0.15 -0.04 3.68 3.82 1vhkA1 PRO 78 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1vhkA1 ILE 79 H -0.01 0.14 -0.33 -0.55 8.25 7.50 1vhkA1 ILE 79 HA -0.02 0.12 0.98 -0.75 4.18 4.51 1vhkA1 ILE 79 HB -0.01 0.16 -0.06 -0.04 1.89 1.94 1vhkA1 ILE 79 HG12 -0.01 -0.05 -0.13 -0.04 1.49 1.26 1vhkA1 ILE 79 HG13 0.00 -0.02 -0.69 -0.04 1.21 0.46 1vhkA1 ILE 79 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 1vhkA1 ILE 79 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.61 1vhkA1 LYS 80 H -0.01 0.61 0.11 -0.55 8.42 8.58 1vhkA1 LYS 80 HA -0.05 0.11 0.53 -0.75 4.32 4.15 1vhkA1 LYS 80 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 1vhkA1 LYS 80 HB3 -0.05 -0.04 -0.04 -0.04 1.79 1.62 1vhkA1 LYS 80 HG2 -0.34 0.03 -0.08 -0.04 1.46 1.03 1vhkA1 LYS 80 HG3 -0.11 0.07 -0.09 -0.04 1.46 1.29 1vhkA1 LYS 80 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.52 1vhkA1 LYS 80 HD3 -0.56 -0.04 -0.05 -0.04 1.68 0.99 1vhkA1 LYS 80 HE2 -0.25 0.01 -0.04 -0.04 2.99 2.67 1vhkA1 LYS 80 HE3 -0.11 0.06 -0.00 -0.04 2.99 2.89 1vhkA1 VAL 81 H 0.01 0.24 0.25 -0.55 8.24 8.19 1vhkA1 VAL 81 HA 0.11 0.34 1.32 -0.75 4.13 5.14 1vhkA1 VAL 81 HB 0.05 0.02 0.02 -0.04 2.12 2.17 1vhkA1 VAL 81 HG13 0.02 0.03 -0.12 -0.04 0.97 0.87 1vhkA1 VAL 81 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 1vhkA1 TYR 82 H 0.19 1.01 0.43 -0.55 8.29 9.37 1vhkA1 TYR 82 HA -0.11 0.17 0.93 -0.75 4.56 4.80 1vhkA1 TYR 82 HB2 -0.37 0.02 0.20 -0.04 3.06 2.87 1vhkA1 TYR 82 HB3 -0.14 -0.03 -0.14 -0.04 2.98 2.62 1vhkA1 TYR 82 HD2 0.09 0.05 -0.25 -0.04 7.15 6.99 1vhkA1 TYR 82 HE2 0.17 -0.00 -0.14 -0.04 6.85 6.84 1vhkA1 ILE 83 H -0.16 0.59 0.20 -0.55 8.25 8.33 1vhkA1 ILE 83 HA 0.20 0.20 0.83 -0.75 4.18 4.65 1vhkA1 ILE 83 HB 0.07 -0.04 0.18 -0.04 1.89 2.05 1vhkA1 ILE 83 HG12 -0.30 0.09 -0.03 -0.04 1.49 1.20 1vhkA1 ILE 83 HG13 -0.04 0.01 -0.06 -0.04 1.21 1.08 1vhkA1 ILE 83 HG23 0.23 -0.02 -0.17 -0.04 0.93 0.93 1vhkA1 ILE 83 HD13 0.12 0.01 -0.25 -0.04 0.88 0.72 1vhkA1 ALA 84 H 0.18 0.81 0.40 -0.55 8.40 9.24 1vhkA1 ALA 84 HA 0.20 0.36 1.06 -0.75 4.34 5.21 1vhkA1 ALA 84 HB3 0.13 -0.03 0.08 -0.04 1.41 1.55 1vhkA1 SER 85 H 0.13 0.30 0.08 -0.55 8.46 8.42 1vhkA1 SER 85 HA 0.20 0.23 1.18 -0.75 4.49 5.35 1vhkA1 SER 85 HB2 -0.09 -0.09 -0.08 -0.04 3.95 3.66 1vhkA1 SER 85 HB3 -0.03 0.05 -0.16 -0.04 3.93 3.75 1vhkA1 GLY 86 H -0.13 0.54 0.12 -0.55 8.43 8.41 1vhkA1 GLY 86 HA2 -1.21 0.19 0.46 -0.51 4.01 2.94 1vhkA1 GLY 86 HA3 -0.36 -0.13 0.29 -0.51 4.01 3.30 1vhkA1 LEU 87 H -0.27 0.42 0.35 -0.55 8.37 8.32 1vhkA1 LEU 87 HA -0.10 0.06 0.34 -0.75 4.35 3.89 1vhkA1 LEU 87 HB2 -0.03 -0.08 0.23 -0.04 1.64 1.71 1vhkA1 LEU 87 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 1vhkA1 LEU 87 HG 0.09 -0.00 0.02 -0.04 1.64 1.71 1vhkA1 LEU 87 HD13 0.04 0.01 0.02 -0.04 0.93 0.97 1vhkA1 LEU 87 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 1vhkA1 PRO 88 HA -0.03 -0.05 0.67 -0.51 4.44 4.52 1vhkA1 PRO 88 HB2 -0.03 -0.03 0.05 -0.04 2.28 2.22 1vhkA1 PRO 88 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 1vhkA1 PRO 88 HG2 -0.05 -0.16 -0.09 -0.04 2.03 1.69 1vhkA1 PRO 88 HG3 -0.08 0.11 -0.15 -0.04 2.03 1.87 1vhkA1 PRO 88 HD2 -0.07 0.04 0.12 -0.04 3.68 3.74 1vhkA1 PRO 88 HD3 -0.11 0.23 -0.08 -0.04 3.65 3.65 1vhkA1 LYS 89 H -0.02 0.01 0.17 -0.55 8.42 8.02 1vhkA1 LYS 89 HA 0.01 0.25 0.64 -0.75 4.32 4.47 1vhkA1 LYS 89 HB2 -0.00 -0.06 0.22 -0.04 1.87 1.99 1vhkA1 LYS 89 HB3 -0.00 0.01 0.11 -0.04 1.79 1.87 1vhkA1 LYS 89 HG2 -0.02 -0.08 0.13 -0.04 1.46 1.45 1vhkA1 LYS 89 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1vhkA1 LYS 89 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1vhkA1 LYS 89 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1vhkA1 LYS 89 HE2 -0.01 0.06 0.04 -0.04 2.99 3.04 1vhkA1 LYS 89 HE3 -0.00 0.03 0.05 -0.04 2.99 3.02 1vhkA1 GLY 90 H 0.00 0.13 0.15 -0.55 8.43 8.17 1vhkA1 GLY 90 HA2 0.01 0.10 0.36 -0.51 4.01 3.96 1vhkA1 GLY 90 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 1vhkA1 ASP 91 H 0.00 0.12 0.17 -0.55 8.40 8.15 1vhkA1 ASP 91 HA 0.07 0.24 0.85 -0.75 4.63 5.04 1vhkA1 ASP 91 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1vhkA1 ASP 91 HB3 0.08 -0.03 0.23 -0.04 2.70 2.94 1vhkA1 LYS 92 H -0.00 0.60 -0.08 -0.55 8.42 8.38 1vhkA1 LYS 92 HA 0.02 0.06 0.28 -0.75 4.32 3.92 1vhkA1 LYS 92 HB2 -0.03 0.08 0.04 -0.04 1.87 1.92 1vhkA1 LYS 92 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1vhkA1 LYS 92 HG2 -0.12 0.01 0.01 -0.04 1.46 1.32 1vhkA1 LYS 92 HG3 -0.06 -0.06 0.00 -0.04 1.46 1.30 1vhkA1 LYS 92 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.62 1vhkA1 LYS 92 HD3 -0.06 -0.07 0.02 -0.04 1.68 1.53 1vhkA1 LYS 92 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.86 1vhkA1 LYS 92 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.86 1vhkA1 LEU 93 H -0.01 0.19 -0.31 -0.55 8.37 7.69 1vhkA1 LEU 93 HA -0.17 0.11 0.34 -0.75 4.35 3.89 1vhkA1 LEU 93 HB2 -0.11 0.04 0.03 -0.04 1.64 1.56 1vhkA1 LEU 93 HB3 -0.37 0.04 -0.10 -0.04 1.64 1.17 1vhkA1 LEU 93 HG -0.28 0.03 -0.03 -0.04 1.64 1.32 1vhkA1 LEU 93 HD13 -1.21 0.01 -0.07 -0.04 0.93 -0.38 1vhkA1 LEU 93 HD23 -0.39 0.00 -0.02 -0.04 0.89 0.44 1vhkA1 GLU 94 H 0.03 0.24 -0.22 -0.55 8.60 8.10 1vhkA1 GLU 94 HA -0.08 0.09 0.42 -0.75 4.29 3.97 1vhkA1 GLU 94 HB2 0.11 0.13 0.12 -0.04 2.09 2.41 1vhkA1 GLU 94 HB3 0.08 0.04 -0.00 -0.04 1.99 2.07 1vhkA1 GLU 94 HG2 0.25 0.01 -0.03 -0.04 2.34 2.54 1vhkA1 GLU 94 HG3 0.23 -0.06 0.01 -0.04 2.34 2.48 1vhkA1 TRP 95 H 0.20 0.22 -0.23 -0.55 7.97 7.62 1vhkA1 TRP 95 HA -0.06 0.07 0.43 -0.75 4.62 4.31 1vhkA1 TRP 95 HB2 -0.05 -0.03 0.11 -0.04 3.23 3.23 1vhkA1 TRP 95 HB3 -0.06 0.07 0.06 -0.04 3.23 3.25 1vhkA1 TRP 95 HD1 -0.02 -0.00 -0.01 -0.04 7.22 7.14 1vhkA1 TRP 95 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1vhkA1 TRP 95 HE3 -0.05 0.05 -0.13 -0.04 7.59 7.42 1vhkA1 TRP 95 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.39 1vhkA1 TRP 95 HZ3 -0.03 0.03 -0.12 -0.04 7.13 6.97 1vhkA1 TRP 95 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 1vhkA1 ILE 96 H 0.05 0.42 -0.18 -0.55 8.25 7.99 1vhkA1 ILE 96 HA 0.01 0.05 0.33 -0.75 4.18 3.82 1vhkA1 ILE 96 HB -0.13 0.04 0.15 -0.04 1.89 1.90 1vhkA1 ILE 96 HG12 -0.04 0.07 0.04 -0.04 1.49 1.52 1vhkA1 ILE 96 HG13 0.08 -0.08 0.07 -0.04 1.21 1.24 1vhkA1 ILE 96 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.66 1vhkA1 ILE 96 HD13 -0.07 -0.04 -0.22 -0.04 0.88 0.52 1vhkA1 ILE 97 H -0.30 0.36 -0.31 -0.55 8.25 7.45 1vhkA1 ILE 97 HA -1.40 0.07 0.27 -0.75 4.18 2.36 1vhkA1 ILE 97 HB -0.36 0.01 0.14 -0.04 1.89 1.64 1vhkA1 ILE 97 HG12 -1.24 0.02 -0.07 -0.04 1.49 0.16 1vhkA1 ILE 97 HG13 -0.78 0.02 -0.03 -0.04 1.21 0.38 1vhkA1 ILE 97 HG23 -0.37 0.03 -0.20 -0.04 0.93 0.34 1vhkA1 ILE 97 HD13 -0.71 -0.04 -0.11 -0.04 0.88 -0.01 1vhkA1 GLN 98 H -0.21 0.57 -0.07 -0.55 8.47 8.22 1vhkA1 GLN 98 HA -0.12 0.08 0.41 -0.75 4.36 3.97 1vhkA1 GLN 98 HB2 -0.12 -0.01 0.11 -0.04 2.15 2.09 1vhkA1 GLN 98 HB3 -0.27 -0.04 0.17 -0.04 2.02 1.84 1vhkA1 GLN 98 HG2 -0.22 0.01 -0.27 -0.04 2.40 1.88 1vhkA1 GLN 98 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 1vhkA1 GLN 98 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1vhkA1 GLN 98 HE22 -0.05 0.03 0.01 -0.04 7.69 7.65 1vhkA1 LYS 99 H -0.37 0.60 -0.00 -0.55 8.42 8.09 1vhkA1 LYS 99 HA -0.25 0.04 0.42 -0.75 4.32 3.78 1vhkA1 LYS 99 HB2 -0.35 0.02 0.08 -0.04 1.87 1.59 1vhkA1 LYS 99 HB3 -0.39 -0.01 0.09 -0.04 1.79 1.44 1vhkA1 LYS 99 HG2 -0.89 -0.04 0.16 -0.04 1.46 0.65 1vhkA1 LYS 99 HG3 -1.70 -0.04 0.05 -0.04 1.46 -0.27 1vhkA1 LYS 99 HD2 -1.50 -0.04 0.00 -0.04 1.69 0.11 1vhkA1 LYS 99 HD3 -0.59 0.04 0.01 -0.04 1.68 1.10 1vhkA1 LYS 99 HE2 -1.17 -0.04 0.01 -0.04 2.99 1.75 1vhkA1 LYS 99 HE3 -0.79 -0.04 -0.01 -0.04 2.99 2.12 1vhkA1 GLY 100 H -0.06 0.36 -0.31 -0.55 8.43 7.88 1vhkA1 GLY 100 HA2 0.07 -0.05 0.18 -0.51 4.01 3.70 1vhkA1 GLY 100 HA3 0.32 0.15 0.19 -0.51 4.01 4.15 1vhkA1 THR 101 H 0.11 0.57 -0.27 -0.55 8.28 8.14 1vhkA1 THR 101 HA 0.09 0.09 0.64 -0.75 4.39 4.46 1vhkA1 THR 101 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1vhkA1 THR 101 HG23 0.04 0.05 -0.05 -0.04 1.22 1.21 1vhkA1 GLU 102 H -0.03 0.44 -0.03 -0.55 8.60 8.44 1vhkA1 GLU 102 HA -0.00 0.03 0.26 -0.75 4.29 3.83 1vhkA1 GLU 102 HB2 -0.07 0.01 0.15 -0.04 2.09 2.13 1vhkA1 GLU 102 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 1vhkA1 GLU 102 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 1vhkA1 GLU 102 HG3 -0.11 0.21 0.09 -0.04 2.34 2.49 1vhkA1 LEU 103 H -0.02 0.58 -0.18 -0.55 8.37 8.20 1vhkA1 LEU 103 HA -0.01 0.10 0.36 -0.75 4.35 4.06 1vhkA1 LEU 103 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.57 1vhkA1 LEU 103 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 1vhkA1 LEU 103 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 1vhkA1 LEU 103 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1vhkA1 LEU 103 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 1vhkA1 GLY 104 H 0.01 0.70 -0.42 -0.55 8.43 8.17 1vhkA1 GLY 104 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 1vhkA1 GLY 104 HA3 0.00 0.05 0.69 -0.51 4.01 4.24 1vhkA1 ALA 105 H -0.04 0.48 -0.02 -0.55 8.40 8.28 1vhkA1 ALA 105 HA -0.12 -0.06 0.46 -0.75 4.34 3.85 1vhkA1 ALA 105 HB3 -0.37 -0.03 -0.09 -0.04 1.41 0.87 1vhkA1 HIS 106 H -0.18 0.62 0.46 -0.55 8.41 8.76 1vhkA1 HIS 106 HA -0.20 0.16 0.63 -0.75 4.63 4.47 1vhkA1 HIS 106 HB2 -0.16 -0.03 0.15 -0.04 3.26 3.18 1vhkA1 HIS 106 HB3 -0.44 0.06 -0.00 -0.04 3.20 2.78 1vhkA1 HIS 106 HD2 -0.76 -0.02 -0.20 -0.04 6.97 5.95 1vhkA1 HIS 106 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 1vhkA1 ALA 107 H -0.56 0.31 0.26 -0.55 8.40 7.86 1vhkA1 ALA 107 HA -0.34 0.14 0.60 -0.75 4.34 3.99 1vhkA1 ALA 107 HB3 -0.45 0.02 -0.05 -0.04 1.41 0.89 1vhkA1 PHE 108 H 0.11 0.76 0.36 -0.55 8.34 9.01 1vhkA1 PHE 108 HA -0.01 0.20 0.96 -0.75 4.62 5.01 1vhkA1 PHE 108 HB2 -0.08 -0.07 0.11 -0.04 3.15 3.07 1vhkA1 PHE 108 HB3 -0.11 -0.07 0.05 -0.04 3.06 2.90 1vhkA1 PHE 108 HD2 -0.08 0.03 -0.16 -0.04 7.28 7.02 1vhkA1 PHE 108 HE2 -0.09 0.06 -0.17 -0.04 7.38 7.15 1vhkA1 PHE 108 HZ -0.08 -0.01 -0.27 -0.04 7.32 6.91 1vhkA1 ILE 109 H 0.15 0.75 0.25 -0.55 8.25 8.85 1vhkA1 ILE 109 HA 0.08 0.26 0.86 -0.75 4.18 4.63 1vhkA1 ILE 109 HB 0.06 -0.09 0.11 -0.04 1.89 1.92 1vhkA1 ILE 109 HG12 0.07 0.09 -0.13 -0.04 1.49 1.48 1vhkA1 ILE 109 HG13 0.16 -0.09 -0.65 -0.04 1.21 0.59 1vhkA1 ILE 109 HG23 -0.36 0.01 -0.13 -0.04 0.93 0.41 1vhkA1 ILE 109 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.80 1vhkA1 PRO 110 HA -0.04 0.16 0.70 -0.51 4.44 4.75 1vhkA1 PRO 110 HB2 0.07 -0.07 -0.03 -0.04 2.28 2.22 1vhkA1 PRO 110 HB3 -0.20 0.01 0.08 -0.04 2.02 1.86 1vhkA1 PRO 110 HG2 -0.05 -0.01 -0.07 -0.04 2.03 1.86 1vhkA1 PRO 110 HG3 -0.32 0.02 -0.06 -0.04 2.03 1.63 1vhkA1 PRO 110 HD2 0.18 0.27 -0.02 -0.04 3.68 4.08 1vhkA1 PRO 110 HD3 0.09 0.23 -0.13 -0.04 3.65 3.80 1vhkA1 PHE 111 H -0.31 0.46 0.26 -0.55 8.34 8.19 1vhkA1 PHE 111 HA 0.16 0.10 0.91 -0.75 4.62 5.03 1vhkA1 PHE 111 HB2 0.13 0.08 -0.17 -0.04 3.15 3.14 1vhkA1 PHE 111 HB3 0.07 0.10 -0.37 -0.04 3.06 2.81 1vhkA1 PHE 111 HD2 0.11 0.22 -0.40 -0.04 7.28 7.17 1vhkA1 PHE 111 HE2 0.17 -0.02 -0.24 -0.04 7.38 7.25 1vhkA1 PHE 111 HZ 0.12 0.04 -0.11 -0.04 7.32 7.32 1vhkA1 GLN 112 H 0.29 0.72 0.29 -0.55 8.47 9.22 1vhkA1 GLN 112 HA 0.08 0.05 0.62 -0.75 4.36 4.36 1vhkA1 GLN 112 HB2 0.15 0.05 0.13 -0.04 2.15 2.43 1vhkA1 GLN 112 HB3 0.20 -0.19 0.17 -0.04 2.02 2.16 1vhkA1 GLN 112 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.42 1vhkA1 GLN 112 HG3 0.10 0.02 -0.11 -0.04 2.39 2.36 1vhkA1 GLN 112 HE21 0.04 0.59 -0.02 -0.04 6.97 7.55 1vhkA1 GLN 112 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 1vhkA1 ALA 113 H 0.04 0.20 0.28 -0.55 8.40 8.37 1vhkA1 ALA 113 HA 0.34 0.20 0.97 -0.75 4.34 5.10 1vhkA1 ALA 113 HB3 0.12 0.01 0.01 -0.04 1.41 1.52 1vhkA1 ALA 114 H -0.00 0.13 0.15 -0.55 8.40 8.13 1vhkA1 ALA 114 HA -0.01 0.10 0.21 -0.75 4.34 3.89 1vhkA1 ALA 114 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 1vhkA1 ARG 115 H 0.02 0.02 -0.21 -0.55 8.46 7.74 1vhkA1 ARG 115 HA 0.01 0.25 0.74 -0.75 4.34 4.58 1vhkA1 ARG 115 HB2 0.03 0.08 -0.02 -0.04 1.90 1.94 1vhkA1 ARG 115 HB3 0.02 -0.13 0.12 -0.04 1.80 1.76 1vhkA1 ARG 115 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1vhkA1 ARG 115 HG3 0.01 -0.06 -0.17 -0.04 1.67 1.40 1vhkA1 ARG 115 HD2 0.03 0.13 -0.17 -0.04 3.22 3.16 1vhkA1 ARG 115 HD3 0.03 0.04 -0.31 -0.04 3.22 2.94 1vhkA1 SER 116 H 0.03 0.63 -0.28 -0.55 8.46 8.30 1vhkA1 SER 116 HA -0.00 -0.03 0.54 -0.75 4.49 4.24 1vhkA1 SER 116 HB2 0.03 0.17 0.31 -0.04 3.95 4.41 1vhkA1 SER 116 HB3 0.01 0.09 0.09 -0.04 3.93 4.07 1vhkA1 VAL 117 H 0.00 0.06 0.27 -0.55 8.24 8.02 1vhkA1 VAL 117 HA 0.01 0.13 0.32 -0.75 4.13 3.84 1vhkA1 VAL 117 HB 0.00 0.02 0.13 -0.04 2.12 2.23 1vhkA1 VAL 117 HG13 0.00 -0.00 0.15 -0.04 0.97 1.08 1vhkA1 VAL 117 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.74 1vhkA1 VAL 118 H 0.02 0.07 -0.43 -0.55 8.24 7.34 1vhkA1 VAL 118 HA 0.02 0.24 0.66 -0.75 4.13 4.30 1vhkA1 VAL 118 HB 0.04 0.04 0.04 -0.04 2.12 2.19 1vhkA1 VAL 118 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1vhkA1 VAL 118 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 1vhkA1 LYS 128 HA -0.45 0.00 0.26 -0.75 4.32 3.37 1vhkA1 LYS 128 HB2 -0.57 0.01 0.17 -0.04 1.87 1.45 1vhkA1 LYS 128 HB3 -1.29 0.00 -0.05 -0.04 1.79 0.42 1vhkA1 LYS 128 HG2 -0.17 0.03 0.10 -0.04 1.46 1.38 1vhkA1 LYS 128 HG3 -0.08 0.03 0.00 -0.04 1.46 1.37 1vhkA1 LYS 128 HD2 -0.17 -0.05 0.04 -0.04 1.69 1.47 1vhkA1 LYS 128 HD3 -0.18 -0.01 0.07 -0.04 1.68 1.53 1vhkA1 LYS 128 HE2 0.06 0.01 -0.01 -0.04 2.99 3.02 1vhkA1 LYS 128 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1vhkA1 ARG 129 H -0.67 0.27 0.14 -0.55 8.46 7.65 1vhkA1 ARG 129 HA -0.58 0.04 0.40 -0.75 4.34 3.45 1vhkA1 GLU 130 H -0.25 0.18 -0.27 -0.55 8.60 7.72 1vhkA1 GLU 130 HA -0.03 0.17 0.67 -0.75 4.29 4.34 1vhkA1 GLU 130 HB2 -0.08 0.03 -0.01 -0.04 2.09 1.98 1vhkA1 GLU 130 HB3 -0.04 0.04 0.09 -0.04 1.99 2.04 1vhkA1 GLU 130 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.29 1vhkA1 GLU 130 HG3 -0.12 -0.07 0.04 -0.04 2.34 2.15 1vhkA1 ARG 131 H -0.23 0.26 -0.24 -0.55 8.46 7.70 1vhkA1 ARG 131 HA -0.01 0.13 0.59 -0.75 4.34 4.30 1vhkA1 ARG 131 HB2 -0.10 -0.01 0.08 -0.04 1.90 1.83 1vhkA1 ARG 131 HB3 -0.13 0.12 0.13 -0.04 1.80 1.88 1vhkA1 ARG 131 HG2 0.05 -0.03 0.01 -0.04 1.67 1.66 1vhkA1 ARG 131 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 1vhkA1 ARG 131 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1vhkA1 ARG 131 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1vhkA1 TRP 132 H -0.09 0.39 -0.01 -0.55 7.97 7.71 1vhkA1 TRP 132 HA -0.06 0.02 0.35 -0.75 4.62 4.19 1vhkA1 TRP 132 HB2 -0.02 0.11 0.15 -0.04 3.23 3.43 1vhkA1 TRP 132 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.11 1vhkA1 TRP 132 HD1 -0.04 -0.05 -0.11 -0.04 7.22 6.98 1vhkA1 TRP 132 HE1 -0.02 -0.06 -0.11 -0.04 10.20 9.98 1vhkA1 TRP 132 HE3 0.01 0.09 -0.04 -0.04 7.59 7.62 1vhkA1 TRP 132 HZ2 -0.00 -0.00 -0.13 -0.04 7.44 7.26 1vhkA1 TRP 132 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.10 1vhkA1 TRP 132 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 1vhkA1 THR 133 H 0.16 0.42 -0.22 -0.55 8.28 8.09 1vhkA1 THR 133 HA 0.08 0.11 0.41 -0.75 4.39 4.23 1vhkA1 THR 133 HB 0.05 0.06 0.08 -0.04 4.32 4.46 1vhkA1 THR 133 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 1vhkA1 LYS 134 H 0.06 0.19 -0.53 -0.55 8.42 7.57 1vhkA1 LYS 134 HA 0.03 0.05 0.51 -0.75 4.32 4.15 1vhkA1 LYS 134 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1vhkA1 LYS 134 HB3 0.03 0.08 0.23 -0.04 1.79 2.09 1vhkA1 LYS 134 HG2 0.03 0.02 -0.15 -0.04 1.46 1.32 1vhkA1 LYS 134 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 1vhkA1 LYS 134 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1vhkA1 LYS 134 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1vhkA1 LYS 134 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 1vhkA1 LYS 134 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1vhkA1 ILE 135 H 0.07 0.47 -0.10 -0.55 8.25 8.13 1vhkA1 ILE 135 HA 0.02 0.01 0.35 -0.75 4.18 3.80 1vhkA1 ILE 135 HB 0.05 0.09 0.18 -0.04 1.89 2.18 1vhkA1 ILE 135 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 1vhkA1 ILE 135 HG13 0.06 0.05 0.05 -0.04 1.21 1.33 1vhkA1 ILE 135 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1vhkA1 ILE 135 HD13 0.14 -0.05 -0.10 -0.04 0.88 0.84 1vhkA1 ALA 136 H 0.01 0.39 -0.31 -0.55 8.40 7.95 1vhkA1 ALA 136 HA -0.02 0.06 0.32 -0.75 4.34 3.95 1vhkA1 ALA 136 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1vhkA1 LYS 137 H 0.01 0.36 -0.22 -0.55 8.42 8.00 1vhkA1 LYS 137 HA -0.06 0.07 0.50 -0.75 4.32 4.08 1vhkA1 LYS 137 HB2 0.00 0.22 0.20 -0.04 1.87 2.25 1vhkA1 LYS 137 HB3 0.03 0.03 0.09 -0.04 1.79 1.89 1vhkA1 LYS 137 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 1vhkA1 LYS 137 HG3 -0.05 0.00 0.03 -0.04 1.46 1.41 1vhkA1 LYS 137 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1vhkA1 LYS 137 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1vhkA1 LYS 137 HE2 0.18 -0.00 0.02 -0.04 2.99 3.15 1vhkA1 LYS 137 HE3 0.06 0.01 0.01 -0.04 2.99 3.02 1vhkA1 GLU 138 H 0.02 0.43 -0.16 -0.55 8.60 8.34 1vhkA1 GLU 138 HA 0.02 0.07 0.50 -0.75 4.29 4.13 1vhkA1 GLU 138 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1vhkA1 GLU 138 HB3 0.01 0.06 0.17 -0.04 1.99 2.19 1vhkA1 GLU 138 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1vhkA1 GLU 138 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1vhkA1 ALA 139 H 0.00 0.53 -0.03 -0.55 8.40 8.35 1vhkA1 ALA 139 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 1vhkA1 ALA 139 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 1vhkA1 ALA 140 H 0.04 0.34 -0.49 -0.55 8.40 7.75 1vhkA1 ALA 140 HA 0.10 0.05 0.37 -0.75 4.34 4.10 1vhkA1 ALA 140 HB3 0.03 0.05 0.09 -0.04 1.41 1.53 1vhkA1 GLU 141 H 0.15 0.37 -0.24 -0.55 8.60 8.34 1vhkA1 GLU 141 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1vhkA1 GLU 141 HB2 0.00 0.03 0.25 -0.04 2.09 2.32 1vhkA1 GLU 141 HB3 -0.12 0.01 0.06 -0.04 1.99 1.90 1vhkA1 GLU 141 HG2 -0.15 0.12 0.04 -0.04 2.34 2.31 1vhkA1 GLU 141 HG3 0.32 0.01 0.04 -0.04 2.34 2.67 1vhkA1 GLN 142 H 0.05 0.64 0.00 -0.55 8.47 8.61 1vhkA1 GLN 142 HA 0.07 0.06 0.43 -0.75 4.36 4.16 1vhkA1 GLN 142 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1vhkA1 GLN 142 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 1vhkA1 GLN 142 HG2 0.00 0.08 0.05 -0.04 2.40 2.49 1vhkA1 GLN 142 HG3 -0.00 -0.09 0.00 -0.04 2.39 2.26 1vhkA1 GLN 142 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 1vhkA1 GLN 142 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1vhkA1 SER 143 H 0.10 0.33 -0.44 -0.55 8.46 7.91 1vhkA1 SER 143 HA 0.02 0.12 0.65 -0.75 4.49 4.53 1vhkA1 SER 143 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 1vhkA1 SER 143 HB3 0.01 -0.12 0.01 -0.04 3.93 3.79 1vhkA1 TYR 144 H 0.29 0.25 -0.31 -0.55 8.29 7.96 1vhkA1 TYR 144 HA -0.03 0.03 0.26 -0.75 4.56 4.07 1vhkA1 TYR 144 HB2 -0.01 0.19 -0.37 -0.04 3.06 2.83 1vhkA1 TYR 144 HB3 -0.01 -0.09 0.14 -0.04 2.98 2.98 1vhkA1 TYR 144 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.98 1vhkA1 TYR 144 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.69 1vhkA1 ARG 145 H 0.17 0.35 -0.02 -0.55 8.46 8.41 1vhkA1 ARG 145 HA 0.09 0.10 0.50 -0.75 4.34 4.28 1vhkA1 ARG 145 HB2 0.19 0.03 0.13 -0.04 1.90 2.20 1vhkA1 ARG 145 HB3 0.09 -0.05 0.18 -0.04 1.80 1.98 1vhkA1 ARG 145 HG2 0.08 -0.00 -0.09 -0.04 1.67 1.61 1vhkA1 ARG 145 HG3 0.05 -0.02 0.02 -0.04 1.67 1.69 1vhkA1 ARG 145 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 1vhkA1 ARG 145 HD3 0.03 0.15 0.03 -0.04 3.22 3.39 1vhkA1 ASN 146 H 0.07 0.14 0.11 -0.55 8.53 8.30 1vhkA1 ASN 146 HA 0.12 0.17 0.73 -0.75 4.76 5.03 1vhkA1 ASN 146 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1vhkA1 ASN 146 HB3 -0.01 0.04 0.23 -0.04 2.79 3.00 1vhkA1 ASN 146 HD21 0.01 0.33 0.24 -0.04 7.03 7.57 1vhkA1 ASN 146 HD22 -0.03 0.45 0.26 -0.04 7.74 8.38 1vhkA1 GLU 147 H 0.08 0.21 -0.09 -0.55 8.60 8.26 1vhkA1 GLU 147 HA -0.06 0.11 0.55 -0.75 4.29 4.14 1vhkA1 GLU 147 HB2 -0.05 0.01 -0.03 -0.04 2.09 1.99 1vhkA1 GLU 147 HB3 0.00 0.00 -0.24 -0.04 1.99 1.71 1vhkA1 GLU 147 HG2 0.01 -0.06 -0.12 -0.04 2.34 2.14 1vhkA1 GLU 147 HG3 -0.06 0.04 -0.62 -0.04 2.34 1.65 1vhkA1 VAL 148 H -0.28 0.14 0.05 -0.55 8.24 7.59 1vhkA1 VAL 148 HA -0.23 0.23 0.69 -0.75 4.13 4.07 1vhkA1 VAL 148 HB -0.29 -0.06 0.09 -0.04 2.12 1.81 1vhkA1 VAL 148 HG13 -0.14 0.04 -0.22 -0.04 0.97 0.61 1vhkA1 VAL 148 HG23 -1.01 -0.01 -0.11 -0.04 0.95 -0.22 1vhkA1 PRO 149 HA -0.25 0.17 0.50 -0.51 4.44 4.36 1vhkA1 PRO 149 HB2 0.14 -0.12 -0.24 -0.04 2.28 2.02 1vhkA1 PRO 149 HB3 -0.21 0.18 -0.30 -0.04 2.02 1.65 1vhkA1 PRO 149 HG2 0.13 -0.08 0.02 -0.04 2.03 2.06 1vhkA1 PRO 149 HG3 -0.04 0.27 0.04 -0.04 2.03 2.26 1vhkA1 PRO 149 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 1vhkA1 PRO 149 HD3 -0.06 0.31 0.26 -0.04 3.65 4.12 1vhkA1 ARG 150 H -0.22 0.27 0.29 -0.55 8.46 8.25 1vhkA1 ARG 150 HA 0.01 0.06 0.67 -0.75 4.34 4.32 1vhkA1 ARG 150 HB2 -0.04 0.03 0.13 -0.04 1.90 1.99 1vhkA1 ARG 150 HB3 -0.07 0.03 0.22 -0.04 1.80 1.94 1vhkA1 ARG 150 HG2 0.07 -0.02 -0.07 -0.04 1.67 1.61 1vhkA1 ARG 150 HG3 0.06 -0.00 0.11 -0.04 1.67 1.80 1vhkA1 ARG 150 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1vhkA1 ARG 150 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 1vhkA1 VAL 151 H 0.10 0.19 0.12 -0.55 8.24 8.10 1vhkA1 VAL 151 HA 0.20 0.21 0.76 -0.75 4.13 4.54 1vhkA1 VAL 151 HB 0.22 -0.03 0.07 -0.04 2.12 2.33 1vhkA1 VAL 151 HG13 0.10 -0.02 -0.04 -0.04 0.97 0.97 1vhkA1 VAL 151 HG23 0.10 0.03 -0.24 -0.04 0.95 0.80 1vhkA1 ASP 153 HA 0.24 -0.15 0.14 -0.75 4.63 4.10 1vhkA1 ASP 153 HB2 0.11 0.01 0.07 -0.04 2.71 2.85 1vhkA1 ASP 153 HB3 0.11 0.04 -0.01 -0.04 2.70 2.80 1vhkA1 VAL 154 H 0.26 -0.03 0.06 -0.55 8.24 7.98 1vhkA1 VAL 154 HA 0.28 0.25 0.48 -0.75 4.13 4.39 1vhkA1 VAL 154 HB 0.21 -0.04 -0.06 -0.04 2.12 2.18 1vhkA1 VAL 154 HG13 0.37 -0.01 0.06 -0.04 0.97 1.35 1vhkA1 VAL 154 HG23 0.14 -0.02 -0.07 -0.04 0.95 0.97 1vhkA1 HIS 155 H 0.39 0.70 0.50 -0.55 8.41 9.46 1vhkA1 HIS 155 HA 0.11 0.12 0.91 -0.75 4.63 5.02 1vhkA1 HIS 155 HB2 0.22 0.06 0.12 -0.04 3.26 3.62 1vhkA1 HIS 155 HB3 0.09 -0.01 -0.02 -0.04 3.20 3.21 1vhkA1 HIS 155 HD2 0.03 -0.06 -0.39 -0.04 6.97 6.50 1vhkA1 HIS 155 HE1 0.11 0.05 -0.01 -0.04 7.75 7.85 1vhkA1 SER 156 H 0.08 0.14 0.16 -0.55 8.46 8.30 1vhkA1 SER 156 HA 0.18 0.10 0.66 -0.75 4.49 4.68 1vhkA1 SER 156 HB2 0.12 0.00 0.15 -0.04 3.95 4.18 1vhkA1 SER 156 HB3 0.08 0.14 0.14 -0.04 3.93 4.25 1vhkA1 PHE 157 H 0.31 0.17 0.18 -0.55 8.34 8.45 1vhkA1 PHE 157 HA 0.01 0.14 0.35 -0.75 4.62 4.37 1vhkA1 PHE 157 HB2 0.12 0.14 0.20 -0.04 3.15 3.56 1vhkA1 PHE 157 HB3 0.05 -0.05 0.10 -0.04 3.06 3.12 1vhkA1 PHE 157 HD2 0.06 0.04 -0.09 -0.04 7.28 7.24 1vhkA1 PHE 157 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 1vhkA1 PHE 157 HZ -0.07 0.15 0.04 -0.04 7.32 7.39 1vhkA1 GLN 158 H 0.17 0.03 -0.16 -0.55 8.47 7.97 1vhkA1 GLN 158 HA 0.04 0.12 0.37 -0.75 4.36 4.13 1vhkA1 GLN 158 HB2 0.10 -0.04 0.07 -0.04 2.15 2.24 1vhkA1 GLN 158 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 1vhkA1 GLN 158 HG2 0.06 0.01 -0.00 -0.04 2.40 2.43 1vhkA1 GLN 158 HG3 0.04 0.01 -0.04 -0.04 2.39 2.36 1vhkA1 GLN 158 HE21 0.00 0.07 -0.17 -0.04 6.97 6.83 1vhkA1 GLN 158 HE22 0.01 -0.06 -0.24 -0.04 7.69 7.37 1vhkA1 GLN 159 H 0.04 -0.02 -0.26 -0.55 8.47 7.69 1vhkA1 GLN 159 HA 0.01 0.08 0.31 -0.75 4.36 4.00 1vhkA1 GLN 159 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1vhkA1 GLN 159 HB3 -0.06 0.13 -0.01 -0.04 2.02 2.03 1vhkA1 GLN 159 HG2 -0.03 0.09 0.03 -0.04 2.40 2.44 1vhkA1 GLN 159 HG3 0.00 -0.11 0.05 -0.04 2.39 2.28 1vhkA1 GLN 159 HE21 -0.07 0.04 0.02 -0.04 6.97 6.93 1vhkA1 GLN 159 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1vhkA1 LEU 160 H -0.01 0.35 -0.36 -0.55 8.37 7.80 1vhkA1 LEU 160 HA 0.02 0.06 0.35 -0.75 4.35 4.04 1vhkA1 LEU 160 HB2 -0.20 -0.02 -0.02 -0.04 1.64 1.36 1vhkA1 LEU 160 HB3 -0.50 0.10 0.10 -0.04 1.64 1.29 1vhkA1 LEU 160 HG -0.36 0.06 -0.24 -0.04 1.64 1.06 1vhkA1 LEU 160 HD13 -0.23 0.00 -0.08 -0.04 0.93 0.59 1vhkA1 LEU 160 HD23 -1.15 -0.02 -0.09 -0.04 0.89 -0.42 1vhkA1 LEU 161 H -0.29 0.32 -0.17 -0.55 8.37 7.69 1vhkA1 LEU 161 HA -0.18 0.01 0.21 -0.75 4.35 3.64 1vhkA1 LEU 161 HB2 -0.15 0.08 0.21 -0.04 1.64 1.74 1vhkA1 LEU 161 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.51 1vhkA1 LEU 161 HG -0.08 0.09 -0.03 -0.04 1.64 1.57 1vhkA1 LEU 161 HD13 -0.41 -0.01 -0.10 -0.04 0.93 0.37 1vhkA1 LEU 161 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.77 1vhkA1 GLN 162 H -0.04 0.25 -0.40 -0.55 8.47 7.73 1vhkA1 GLN 162 HA -0.03 0.08 0.54 -0.75 4.36 4.20 1vhkA1 ARG 163 H 0.00 0.64 -0.21 -0.55 8.46 8.34 1vhkA1 ARG 163 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1vhkA1 ARG 163 HB2 0.10 0.02 0.10 -0.04 1.90 2.09 1vhkA1 ARG 163 HB3 0.12 0.01 0.12 -0.04 1.80 2.01 1vhkA1 ARG 163 HG2 0.12 -0.03 0.02 -0.04 1.67 1.73 1vhkA1 ARG 163 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1vhkA1 ARG 163 HD2 0.28 -0.01 -0.06 -0.04 3.22 3.40 1vhkA1 ARG 163 HD3 0.11 -0.02 -0.05 -0.04 3.22 3.22 1vhkA1 GLN 165 HA -0.03 -0.00 0.31 -0.75 4.36 3.89 1vhkA1 GLN 165 HB2 -0.04 0.04 -0.04 -0.04 2.15 2.07 1vhkA1 GLN 165 HB3 -0.07 -0.03 -0.20 -0.04 2.02 1.68 1vhkA1 GLN 165 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 1vhkA1 GLN 165 HG3 -0.03 0.02 0.06 -0.04 2.39 2.40 1vhkA1 GLN 165 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 1vhkA1 GLN 165 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1vhkA1 ASP 166 H -0.25 0.69 1.07 -0.55 8.40 9.37 1vhkA1 ASP 166 HA -0.22 0.02 0.57 -0.75 4.63 4.25 1vhkA1 ASP 166 HB2 -0.99 0.01 0.09 -0.04 2.71 1.78 1vhkA1 ASP 166 HB3 -0.43 -0.11 0.12 -0.04 2.70 2.24 1vhkA1 PHE 167 H -0.09 0.18 -0.29 -0.55 8.34 7.58 1vhkA1 PHE 167 HA -0.13 0.14 0.82 -0.75 4.62 4.69 1vhkA1 PHE 167 HB2 -0.12 0.05 -0.25 -0.04 3.15 2.79 1vhkA1 PHE 167 HB3 -0.14 -0.02 -0.24 -0.04 3.06 2.62 1vhkA1 PHE 167 HD2 -0.33 0.04 -0.23 -0.04 7.28 6.72 1vhkA1 PHE 167 HE2 -1.20 -0.03 -0.11 -0.04 7.38 6.00 1vhkA1 PHE 167 HZ -0.31 -0.03 -0.10 -0.04 7.32 6.83 1vhkA1 ASP 168 H 0.07 0.04 0.22 -0.55 8.40 8.18 1vhkA1 ASP 168 HA 0.01 0.04 0.36 -0.75 4.63 4.29 1vhkA1 ASP 168 HB2 0.02 0.18 0.29 -0.04 2.71 3.16 1vhkA1 ASP 168 HB3 0.00 0.00 0.10 -0.04 2.70 2.77 1vhkA1 LYS 169 H 0.04 0.36 0.11 -0.55 8.42 8.37 1vhkA1 LYS 169 HA 0.00 0.25 0.79 -0.75 4.32 4.61 1vhkA1 LYS 169 HB2 -0.02 -0.03 -0.07 -0.04 1.87 1.71 1vhkA1 LYS 169 HB3 -0.02 -0.08 -0.06 -0.04 1.79 1.59 1vhkA1 LYS 169 HG2 -0.01 0.23 -0.25 -0.04 1.46 1.39 1vhkA1 LYS 169 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.24 1vhkA1 LYS 169 HD2 -0.02 -0.09 -0.03 -0.04 1.69 1.50 1vhkA1 LYS 169 HD3 -0.01 0.05 0.09 -0.04 1.68 1.77 1vhkA1 LYS 169 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1vhkA1 LYS 169 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1vhkA1 CYS 170 H -0.03 0.29 0.13 -0.55 8.50 8.35 1vhkA1 CYS 170 HA -0.11 0.28 1.19 -0.75 4.58 5.18 1vhkA1 CYS 170 HB2 -0.07 0.05 -0.23 -0.04 2.97 2.68 1vhkA1 CYS 170 HB3 -0.05 0.10 -0.09 -0.04 2.97 2.89 1vhkA1 VAL 171 H -0.06 0.67 0.37 -0.55 8.24 8.67 1vhkA1 VAL 171 HA -0.00 0.23 1.08 -0.75 4.13 4.68 1vhkA1 VAL 171 HB 0.10 0.08 0.10 -0.04 2.12 2.36 1vhkA1 VAL 171 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 1vhkA1 VAL 171 HG23 0.12 -0.03 -0.18 -0.04 0.95 0.82 1vhkA1 VAL 172 H -0.02 0.59 0.00 -0.55 8.24 8.26 1vhkA1 VAL 172 HA -0.13 0.14 0.88 -0.75 4.13 4.26 1vhkA1 VAL 172 HB -0.03 -0.08 -0.17 -0.04 2.12 1.81 1vhkA1 VAL 172 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 1vhkA1 VAL 172 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.56 1vhkA1 ALA 173 H -0.25 0.50 0.12 -0.55 8.40 8.21 1vhkA1 ALA 173 HA -0.05 0.23 0.69 -0.75 4.34 4.46 1vhkA1 ALA 173 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.30 1vhkA1 TYR 174 H 0.06 0.72 0.33 -0.55 8.29 8.85 1vhkA1 TYR 174 HA -0.01 0.01 0.39 -0.75 4.56 4.20 1vhkA1 TYR 174 HB2 -0.01 0.08 -0.28 -0.04 3.06 2.82 1vhkA1 TYR 174 HB3 -0.01 -0.01 -0.20 -0.04 2.98 2.72 1vhkA1 TYR 174 HD2 0.01 -0.01 -0.11 -0.04 7.15 6.99 1vhkA1 TYR 174 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1vhkA1 GLU 175 H -0.68 0.23 0.01 -0.55 8.60 7.62 1vhkA1 GLU 175 HA -0.13 0.25 0.67 -0.75 4.29 4.32 1vhkA1 GLU 175 HB2 -0.14 -0.05 -0.22 -0.04 2.09 1.64 1vhkA1 GLU 175 HB3 -0.16 0.03 0.05 -0.04 1.99 1.87 1vhkA1 GLU 175 HG2 -0.07 0.03 0.14 -0.04 2.34 2.40 1vhkA1 GLU 175 HG3 -0.06 0.03 0.45 -0.04 2.34 2.72 1vhkA1 SER 184 HA 0.08 -0.08 0.21 -0.75 4.49 3.95 1vhkA1 SER 184 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 1vhkA1 SER 184 HB3 0.06 -0.01 0.13 -0.04 3.93 4.07 1vhkA1 ALA 185 H 0.07 0.29 0.19 -0.55 8.40 8.41 1vhkA1 ALA 185 HA 0.05 0.07 0.38 -0.75 4.34 4.09 1vhkA1 ALA 185 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1vhkA1 PHE 186 H 0.23 0.08 -0.22 -0.55 8.34 7.88 1vhkA1 PHE 186 HA 0.03 0.07 0.30 -0.75 4.62 4.26 1vhkA1 PHE 186 HB2 0.04 0.02 0.04 -0.04 3.15 3.22 1vhkA1 PHE 186 HB3 0.07 -0.01 0.05 -0.04 3.06 3.12 1vhkA1 PHE 186 HD2 0.07 -0.02 -0.13 -0.04 7.28 7.16 1vhkA1 PHE 186 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 1vhkA1 PHE 186 HZ 0.11 0.13 -0.01 -0.04 7.32 7.50 1vhkA1 SER 187 H 0.18 0.16 -0.10 -0.55 8.46 8.15 1vhkA1 SER 187 HA -0.04 0.08 0.38 -0.75 4.49 4.15 1vhkA1 SER 187 HB2 0.04 0.05 0.00 -0.04 3.95 4.01 1vhkA1 SER 187 HB3 0.11 -0.01 0.06 -0.04 3.93 4.05 1vhkA1 ALA 188 H 0.02 0.16 -0.38 -0.55 8.40 7.65 1vhkA1 ALA 188 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1vhkA1 ALA 188 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1vhkA1 ILE 189 H -0.05 0.62 0.03 -0.55 8.25 8.30 1vhkA1 ILE 189 HA -0.05 0.07 0.36 -0.75 4.18 3.80 1vhkA1 ILE 189 HB -0.04 0.02 0.02 -0.04 1.89 1.84 1vhkA1 ILE 189 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.22 1vhkA1 ILE 189 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.94 1vhkA1 ILE 189 HG23 -0.01 0.05 -0.06 -0.04 0.93 0.88 1vhkA1 ILE 189 HD13 -0.08 -0.00 -0.32 -0.04 0.88 0.44 1vhkA1 VAL 190 H -0.28 0.54 -0.12 -0.55 8.24 7.84 1vhkA1 VAL 190 HA -0.17 0.01 0.12 -0.75 4.13 3.33 1vhkA1 VAL 190 HB -0.39 0.04 0.07 -0.04 2.12 1.80 1vhkA1 VAL 190 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 1vhkA1 VAL 190 HG23 -0.69 -0.02 -0.05 -0.04 0.95 0.15 1vhkA1 SER 191 H -0.09 0.54 -0.25 -0.55 8.46 8.12 1vhkA1 SER 191 HA -0.05 0.08 0.35 -0.75 4.49 4.12 1vhkA1 SER 191 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.94 1vhkA1 SER 191 HB3 -0.03 -0.10 0.06 -0.04 3.93 3.82 1vhkA1 SER 192 H -0.05 0.46 -0.42 -0.55 8.46 7.90 1vhkA1 SER 192 HA -0.03 0.08 0.73 -0.75 4.49 4.52 1vhkA1 SER 192 HB2 -0.02 -0.13 0.11 -0.04 3.95 3.86 1vhkA1 SER 192 HB3 -0.03 0.07 0.06 -0.04 3.93 3.98 1vhkA1 LEU 193 H -0.05 0.39 -0.22 -0.55 8.37 7.95 1vhkA1 LEU 193 HA -0.03 0.10 0.84 -0.75 4.35 4.51 1vhkA1 LEU 193 HB2 -0.04 0.07 0.02 -0.04 1.64 1.64 1vhkA1 LEU 193 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.45 1vhkA1 LEU 193 HG -0.05 0.16 -0.17 -0.04 1.64 1.54 1vhkA1 LEU 193 HD13 -0.05 -0.04 -0.23 -0.04 0.93 0.57 1vhkA1 LEU 193 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1vhkA1 PRO 194 HA -0.02 0.13 0.64 -0.51 4.44 4.67 1vhkA1 PRO 194 HB2 -0.01 0.09 -0.05 -0.04 2.28 2.27 1vhkA1 PRO 194 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1vhkA1 PRO 194 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 1vhkA1 PRO 194 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 1vhkA1 PRO 194 HD2 -0.01 -0.01 0.18 -0.04 3.68 3.80 1vhkA1 PRO 194 HD3 -0.02 0.21 0.30 -0.04 3.65 4.10 1vhkA1 LYS 195 H -0.02 0.07 0.16 -0.55 8.42 8.07 1vhkA1 LYS 195 HA -0.02 0.16 0.41 -0.75 4.32 4.12 1vhkA1 LYS 195 HB2 -0.02 -0.00 0.20 -0.04 1.87 2.01 1vhkA1 LYS 195 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.82 1vhkA1 LYS 195 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1vhkA1 LYS 195 HG3 -0.02 0.13 0.12 -0.04 1.46 1.66 1vhkA1 LYS 195 HD2 -0.02 0.06 0.08 -0.04 1.69 1.77 1vhkA1 LYS 195 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.64 1vhkA1 LYS 195 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1vhkA1 LYS 195 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1vhkA1 GLY 196 H -0.02 0.69 0.44 -0.55 8.43 8.99 1vhkA1 GLY 196 HA2 -0.03 -0.01 0.42 -0.51 4.01 3.87 1vhkA1 GLY 196 HA3 -0.02 0.03 0.62 -0.51 4.01 4.12 1vhkA1 SER 197 H -0.01 0.62 -0.05 -0.55 8.46 8.47 1vhkA1 SER 197 HA -0.00 0.06 0.59 -0.75 4.49 4.38 1vhkA1 SER 197 HB2 -0.00 -0.08 0.08 -0.04 3.95 3.91 1vhkA1 SER 197 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 1vhkA1 SER 198 H 0.03 0.08 0.26 -0.55 8.46 8.28 1vhkA1 SER 198 HA 0.10 0.30 1.03 -0.75 4.49 5.17 1vhkA1 SER 198 HB2 0.24 0.05 -0.01 -0.04 3.95 4.19 1vhkA1 SER 198 HB3 0.09 0.06 0.05 -0.04 3.93 4.08 1vhkA1 LEU 199 H 0.12 0.89 0.35 -0.55 8.37 9.19 1vhkA1 LEU 199 HA -0.04 0.24 1.04 -0.75 4.35 4.83 1vhkA1 LEU 199 HB2 -0.02 0.03 -0.25 -0.04 1.64 1.36 1vhkA1 LEU 199 HB3 0.01 0.02 -0.02 -0.04 1.64 1.62 1vhkA1 LEU 199 HG -0.02 -0.02 -0.40 -0.04 1.64 1.16 1vhkA1 LEU 199 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 1vhkA1 LEU 199 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 1vhkA1 LEU 200 H -0.25 0.71 0.36 -0.55 8.37 8.65 1vhkA1 LEU 200 HA -0.36 0.18 1.01 -0.75 4.35 4.42 1vhkA1 LEU 200 HB2 -1.73 0.00 0.00 -0.04 1.64 -0.12 1vhkA1 LEU 200 HB3 -0.46 0.04 0.13 -0.04 1.64 1.31 1vhkA1 LEU 200 HG -0.27 -0.04 -0.35 -0.04 1.64 0.93 1vhkA1 LEU 200 HD13 -0.37 0.02 -0.10 -0.04 0.93 0.45 1vhkA1 LEU 200 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.48 1vhkA1 ILE 201 H -0.09 0.65 0.28 -0.55 8.25 8.54 1vhkA1 ILE 201 HA -0.15 0.33 0.98 -0.75 4.18 4.58 1vhkA1 ILE 201 HB 0.09 -0.04 0.14 -0.04 1.89 2.04 1vhkA1 ILE 201 HG12 0.07 0.01 -0.18 -0.04 1.49 1.35 1vhkA1 ILE 201 HG13 0.05 0.04 -0.34 -0.04 1.21 0.92 1vhkA1 ILE 201 HG23 -0.39 -0.02 -0.14 -0.04 0.93 0.34 1vhkA1 ILE 201 HD13 0.26 -0.01 -0.13 -0.04 0.88 0.95 1vhkA1 VAL 202 H -0.25 0.48 0.29 -0.55 8.24 8.21 1vhkA1 VAL 202 HA -0.00 0.34 1.27 -0.75 4.13 4.98 1vhkA1 VAL 202 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1vhkA1 VAL 202 HG13 -0.17 0.03 -0.11 -0.04 0.97 0.67 1vhkA1 VAL 202 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.71 1vhkA1 PHE 203 H 0.35 0.76 0.42 -0.55 8.34 9.31 1vhkA1 PHE 203 HA 0.10 0.17 1.01 -0.75 4.62 5.15 1vhkA1 PHE 203 HB2 0.06 -0.04 0.07 -0.04 3.15 3.20 1vhkA1 PHE 203 HB3 0.05 0.02 0.07 -0.04 3.06 3.16 1vhkA1 PHE 203 HD2 0.05 0.07 -0.09 -0.04 7.28 7.26 1vhkA1 PHE 203 HE2 0.03 0.04 -0.19 -0.04 7.38 7.21 1vhkA1 PHE 203 HZ 0.06 0.04 -0.13 -0.04 7.32 7.25 1vhkA1 GLY 204 H 0.21 0.16 0.19 -0.55 8.43 8.45 1vhkA1 GLY 204 HA2 0.20 0.11 0.56 -0.51 4.01 4.37 1vhkA1 GLY 204 HA3 0.15 -0.13 0.28 -0.51 4.01 3.80 1vhkA1 PRO 205 HA -0.00 0.24 0.46 -0.51 4.44 4.63 1vhkA1 PRO 205 HB2 -0.00 -0.07 0.06 -0.04 2.28 2.22 1vhkA1 PRO 205 HB3 -0.04 0.26 -0.18 -0.04 2.02 2.02 1vhkA1 PRO 205 HG2 0.03 -0.05 -0.20 -0.04 2.03 1.77 1vhkA1 PRO 205 HG3 0.02 -0.02 -0.25 -0.04 2.03 1.74 1vhkA1 PRO 205 HD2 0.08 0.10 -0.20 -0.04 3.68 3.63 1vhkA1 PRO 205 HD3 0.06 0.14 0.07 -0.04 3.65 3.89 1vhkA1 GLU 206 H -0.01 0.11 0.16 -0.55 8.60 8.32 1vhkA1 GLU 206 HA -0.00 0.02 0.43 -0.75 4.29 3.98 1vhkA1 GLU 206 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.17 1vhkA1 GLU 206 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.04 1vhkA1 GLU 206 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 1vhkA1 GLU 206 HG3 -0.03 -0.02 0.13 -0.04 2.34 2.39 1vhkA1 GLY 207 H 0.01 0.04 -0.21 -0.55 8.43 7.73 1vhkA1 GLY 207 HA2 0.01 0.06 0.55 -0.51 4.01 4.12 1vhkA1 GLY 207 HA3 0.02 0.00 0.26 -0.51 4.01 3.78 1vhkA1 GLY 208 H 0.04 -0.07 -0.37 -0.55 8.43 7.49 1vhkA1 GLY 208 HA2 0.09 -0.01 0.23 -0.51 4.01 3.81 1vhkA1 GLY 208 HA3 0.08 0.22 0.65 -0.51 4.01 4.45 1vhkA1 LEU 209 H 0.16 0.12 0.14 -0.55 8.37 8.24 1vhkA1 LEU 209 HA 0.10 -0.04 0.48 -0.75 4.35 4.14 1vhkA1 LEU 209 HB2 0.04 0.06 0.04 -0.04 1.64 1.75 1vhkA1 LEU 209 HB3 0.00 -0.05 0.06 -0.04 1.64 1.62 1vhkA1 LEU 209 HG 0.18 -0.12 -0.04 -0.04 1.64 1.62 1vhkA1 LEU 209 HD13 0.06 0.06 -0.14 -0.04 0.93 0.87 1vhkA1 LEU 209 HD23 0.30 0.01 -0.10 -0.04 0.89 1.05 1vhkA1 THR 210 H -0.03 0.03 0.17 -0.55 8.28 7.90 1vhkA1 THR 210 HA 0.02 0.32 0.83 -0.75 4.39 4.80 1vhkA1 THR 210 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 1vhkA1 THR 210 HG23 -0.11 -0.13 -0.04 -0.04 1.22 0.90 1vhkA1 GLU 211 H 0.01 0.24 0.13 -0.55 8.60 8.43 1vhkA1 GLU 211 HA -0.04 0.11 0.29 -0.75 4.29 3.90 1vhkA1 GLU 211 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.13 1vhkA1 GLU 211 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1vhkA1 GLU 211 HG2 0.08 0.05 0.05 -0.04 2.34 2.48 1vhkA1 GLU 211 HG3 0.04 -0.02 0.12 -0.04 2.34 2.44 1vhkA1 ALA 212 H -0.05 0.06 -0.16 -0.55 8.40 7.71 1vhkA1 ALA 212 HA -0.04 0.13 0.37 -0.75 4.34 4.05 1vhkA1 ALA 212 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1vhkA1 GLU 213 H -0.13 -0.02 -0.20 -0.55 8.60 7.69 1vhkA1 GLU 213 HA -0.09 0.06 0.30 -0.75 4.29 3.80 1vhkA1 GLU 213 HB2 -0.10 -0.06 0.21 -0.04 2.09 2.10 1vhkA1 GLU 213 HB3 0.07 0.09 0.00 -0.04 1.99 2.10 1vhkA1 GLU 213 HG2 -1.58 0.09 0.07 -0.04 2.34 0.88 1vhkA1 GLU 213 HG3 -0.45 -0.02 0.09 -0.04 2.34 1.91 1vhkA1 VAL 214 H -0.13 0.59 -0.15 -0.55 8.24 8.00 1vhkA1 VAL 214 HA -0.13 0.02 0.36 -0.75 4.13 3.63 1vhkA1 VAL 214 HB -0.23 0.08 0.10 -0.04 2.12 2.03 1vhkA1 VAL 214 HG13 -0.24 0.00 -0.12 -0.04 0.97 0.58 1vhkA1 VAL 214 HG23 -0.89 0.03 -0.13 -0.04 0.95 -0.08 1vhkA1 GLU 215 H -0.06 0.53 -0.05 -0.55 8.60 8.47 1vhkA1 GLU 215 HA -0.02 -0.01 0.36 -0.75 4.29 3.86 1vhkA1 GLU 215 HB2 -0.02 0.24 0.25 -0.04 2.09 2.52 1vhkA1 GLU 215 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1vhkA1 GLU 215 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1vhkA1 GLU 215 HG3 -0.02 0.06 0.06 -0.04 2.34 2.39 1vhkA1 ARG 216 H 0.04 0.33 -0.18 -0.55 8.46 8.09 1vhkA1 ARG 216 HA 0.03 0.04 0.46 -0.75 4.34 4.12 1vhkA1 ARG 216 HB2 0.23 0.04 -0.03 -0.04 1.90 2.09 1vhkA1 ARG 216 HB3 0.11 -0.02 0.05 -0.04 1.80 1.90 1vhkA1 ARG 216 HG2 0.05 0.21 0.09 -0.04 1.67 1.98 1vhkA1 ARG 216 HG3 0.17 -0.14 -0.05 -0.04 1.67 1.61 1vhkA1 ARG 216 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.03 1vhkA1 ARG 216 HD3 0.11 -0.06 -0.07 -0.04 3.22 3.15 1vhkA1 LEU 217 H 0.04 0.51 -0.05 -0.55 8.37 8.33 1vhkA1 LEU 217 HA -0.06 0.08 0.48 -0.75 4.35 4.10 1vhkA1 LEU 217 HB2 -0.04 0.04 0.16 -0.04 1.64 1.75 1vhkA1 LEU 217 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.46 1vhkA1 LEU 217 HG 0.04 0.02 0.02 -0.04 1.64 1.68 1vhkA1 LEU 217 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.70 1vhkA1 LEU 217 HD23 -0.25 0.01 -0.08 -0.04 0.89 0.53 1vhkA1 THR 218 H -0.03 0.74 -0.01 -0.55 8.28 8.43 1vhkA1 THR 218 HA -0.02 0.40 0.34 -0.75 4.39 4.35 1vhkA1 THR 218 HB -0.01 -0.03 -0.00 -0.04 4.32 4.24 1vhkA1 THR 218 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1vhkA1 GLU 219 H -0.01 0.36 -0.27 -0.55 8.60 8.13 1vhkA1 GLU 219 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1vhkA1 GLU 219 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 1vhkA1 GLU 219 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 1vhkA1 GLU 219 HG2 0.00 0.24 0.28 -0.04 2.34 2.82 1vhkA1 GLU 219 HG3 0.00 0.09 0.04 -0.04 2.34 2.43 1vhkA1 GLN 220 H -0.02 0.36 -0.36 -0.55 8.47 7.90 1vhkA1 GLN 220 HA -0.02 0.10 0.70 -0.75 4.36 4.39 1vhkA1 GLN 220 HB2 -0.05 0.04 0.18 -0.04 2.15 2.28 1vhkA1 GLN 220 HB3 -0.04 0.04 0.23 -0.04 2.02 2.22 1vhkA1 GLN 220 HG2 -0.03 0.07 0.05 -0.04 2.40 2.45 1vhkA1 GLN 220 HG3 -0.06 -0.07 0.08 -0.04 2.39 2.30 1vhkA1 GLN 220 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 1vhkA1 GLN 220 HE22 -0.01 -0.07 -0.08 -0.04 7.69 7.49 1vhkA1 ASP 221 H -0.02 0.24 -0.63 -0.55 8.40 7.45 1vhkA1 ASP 221 HA -0.01 0.02 0.25 -0.75 4.63 4.14 1vhkA1 ASP 221 HB2 -0.01 0.37 0.19 -0.04 2.71 3.21 1vhkA1 ASP 221 HB3 -0.01 -0.09 0.20 -0.04 2.70 2.76 1vhkA1 GLY 222 H -0.03 0.42 -0.22 -0.55 8.43 8.06 1vhkA1 GLY 222 HA2 -0.04 0.22 0.47 -0.51 4.01 4.15 1vhkA1 GLY 222 HA3 -0.05 -0.12 0.02 -0.51 4.01 3.35 1vhkA1 VAL 223 H -0.02 0.55 0.29 -0.55 8.24 8.51 1vhkA1 VAL 223 HA 0.00 0.15 0.95 -0.75 4.13 4.48 1vhkA1 VAL 223 HB 0.01 -0.01 0.16 -0.04 2.12 2.25 1vhkA1 VAL 223 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1vhkA1 VAL 223 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 1vhkA1 THR 224 H 0.03 0.14 0.07 -0.55 8.28 7.97 1vhkA1 THR 224 HA 0.05 0.18 0.46 -0.75 4.39 4.33 1vhkA1 THR 224 HB 0.21 0.08 -0.07 -0.04 4.32 4.49 1vhkA1 THR 224 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1vhkA1 CYS 225 H 0.06 0.63 0.46 -0.55 8.50 9.10 1vhkA1 CYS 225 HA 0.06 0.10 0.96 -0.75 4.58 4.94 1vhkA1 CYS 225 HB2 0.07 -0.01 -0.02 -0.04 2.97 2.97 1vhkA1 CYS 225 HB3 0.11 0.01 -0.02 -0.04 2.97 3.03 1vhkA1 GLY 226 H 0.01 0.13 0.24 -0.55 8.43 8.26 1vhkA1 GLY 226 HA2 -0.07 0.11 0.61 -0.51 4.01 4.15 1vhkA1 GLY 226 HA3 -0.05 0.04 0.40 -0.51 4.01 3.89 1vhkA1 LEU 227 H -0.17 0.22 0.05 -0.55 8.37 7.92 1vhkA1 LEU 227 HA -0.26 0.16 0.77 -0.75 4.35 4.28 1vhkA1 LEU 227 HB2 -0.35 -0.00 0.12 -0.04 1.64 1.36 1vhkA1 LEU 227 HB3 -0.83 0.01 0.17 -0.04 1.64 0.94 1vhkA1 LEU 227 HG -0.19 -0.00 -0.18 -0.04 1.64 1.22 1vhkA1 LEU 227 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1vhkA1 LEU 227 HD23 -0.61 0.06 -0.15 -0.04 0.89 0.14 1vhkA1 GLY 228 H -0.09 0.08 -0.26 -0.55 8.43 7.61 1vhkA1 GLY 228 HA2 -0.02 0.05 0.29 -0.51 4.01 3.83 1vhkA1 GLY 228 HA3 -0.11 0.18 0.71 -0.51 4.01 4.28 1vhkA1 PRO 229 HA -0.05 0.11 0.50 -0.51 4.44 4.49 1vhkA1 PRO 229 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1vhkA1 PRO 229 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1vhkA1 PRO 229 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1vhkA1 PRO 229 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1vhkA1 PRO 229 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1vhkA1 PRO 229 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 1vhkA1 ARG 230 H -0.06 0.08 -0.22 -0.55 8.46 7.70 1vhkA1 ARG 230 HA -0.04 0.12 0.80 -0.75 4.34 4.46 1vhkA1 ARG 230 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1vhkA1 ARG 230 HB3 -0.04 0.06 -0.16 -0.04 1.80 1.62 1vhkA1 ARG 230 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 1vhkA1 ARG 230 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.53 1vhkA1 ARG 230 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1vhkA1 ARG 230 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1vhkA1 ILE 231 H -0.04 0.12 0.10 -0.55 8.25 7.88 1vhkA1 ILE 231 HA -0.07 0.09 0.55 -0.75 4.18 4.00 1vhkA1 ILE 231 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 1vhkA1 ILE 231 HG12 -0.05 0.02 0.00 -0.04 1.49 1.43 1vhkA1 ILE 231 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 1vhkA1 ILE 231 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1vhkA1 ILE 231 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.67 1vhkA1 LEU 232 H -0.06 0.18 0.16 -0.55 8.37 8.10 1vhkA1 LEU 232 HA -0.04 0.10 0.79 -0.75 4.35 4.46 1vhkA1 LEU 232 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 1vhkA1 LEU 232 HB3 -0.04 -0.05 -0.05 -0.04 1.64 1.46 1vhkA1 LEU 232 HG -0.04 -0.06 -0.11 -0.04 1.64 1.38 1vhkA1 LEU 232 HD13 -0.06 0.02 -0.34 -0.04 0.93 0.52 1vhkA1 LEU 232 HD23 -0.32 0.03 -0.01 -0.04 0.89 0.55 1vhkA1 ARG 233 H -0.03 0.13 0.17 -0.55 8.46 8.17 1vhkA1 ARG 233 HA -0.03 0.20 0.54 -0.75 4.34 4.30 1vhkA1 ARG 233 HB2 -0.06 -0.04 0.13 -0.04 1.90 1.89 1vhkA1 ARG 233 HB3 -0.06 -0.08 0.16 -0.04 1.80 1.78 1vhkA1 ARG 233 HG2 -0.05 0.06 0.03 -0.04 1.67 1.67 1vhkA1 ARG 233 HG3 -0.04 0.05 0.05 -0.04 1.67 1.69 1vhkA1 ARG 233 HD2 -0.09 -0.01 0.04 -0.04 3.22 3.12 1vhkA1 ARG 233 HD3 -0.09 -0.02 0.03 -0.04 3.22 3.11 1vhkA1 THR 234 H -0.03 0.15 0.14 -0.55 8.28 8.00 1vhkA1 THR 234 HA -0.01 0.18 0.28 -0.75 4.39 4.08 1vhkA1 THR 234 HB -0.03 0.08 -0.14 -0.04 4.32 4.19 1vhkA1 THR 234 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.14 1vhkA1 GLU 235 H -0.05 -0.01 -0.24 -0.55 8.60 7.76 1vhkA1 GLU 235 HA 0.01 0.20 0.59 -0.75 4.29 4.34 1vhkA1 GLU 235 HB2 0.20 0.07 0.06 -0.04 2.09 2.39 1vhkA1 GLU 235 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1vhkA1 GLU 235 HG2 -0.12 0.07 -0.11 -0.04 2.34 2.14 1vhkA1 GLU 235 HG3 -0.37 0.04 -0.02 -0.04 2.34 1.95 1vhkA1 THR 236 H -0.02 0.20 -0.39 -0.55 8.28 7.52 1vhkA1 THR 236 HA 0.13 0.15 0.29 -0.75 4.39 4.20 1vhkA1 THR 236 HB 0.00 0.01 0.13 -0.04 4.32 4.42 1vhkA1 THR 236 HG23 0.07 0.02 -0.02 -0.04 1.22 1.25 1vhkA1 ALA 237 H -0.05 0.49 -0.02 -0.55 8.40 8.28 1vhkA1 ALA 237 HA -0.01 0.00 0.22 -0.75 4.34 3.80 1vhkA1 ALA 237 HB3 0.06 0.03 -0.00 -0.04 1.41 1.45 1vhkA1 PRO 238 HA -0.12 0.06 0.43 -0.51 4.44 4.30 1vhkA1 PRO 238 HB2 -0.17 0.09 -0.18 -0.04 2.28 1.97 1vhkA1 PRO 238 HB3 -0.50 0.03 -0.01 -0.04 2.02 1.50 1vhkA1 PRO 238 HG2 -0.31 0.07 -0.09 -0.04 2.03 1.66 1vhkA1 PRO 238 HG3 -1.11 0.02 -0.06 -0.04 2.03 0.85 1vhkA1 PRO 238 HD2 -0.24 0.04 -0.66 -0.04 3.68 2.78 1vhkA1 PRO 238 HD3 -0.68 0.09 -0.02 -0.04 3.65 3.00 1vhkA1 LEU 239 H -0.01 0.33 -0.38 -0.55 8.37 7.76 1vhkA1 LEU 239 HA 0.02 0.10 0.48 -0.75 4.35 4.20 1vhkA1 LEU 239 HB2 0.09 0.22 0.22 -0.04 1.64 2.13 1vhkA1 LEU 239 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 1vhkA1 LEU 239 HG -0.05 -0.00 -0.02 -0.04 1.64 1.53 1vhkA1 LEU 239 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1vhkA1 LEU 239 HD23 0.20 0.03 -0.01 -0.04 0.89 1.07 1vhkA1 TYR 240 H 0.18 0.41 -0.01 -0.55 8.29 8.32 1vhkA1 TYR 240 HA 0.02 0.02 0.37 -0.75 4.56 4.21 1vhkA1 TYR 240 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.05 1vhkA1 TYR 240 HB3 -0.01 0.15 0.15 -0.04 2.98 3.23 1vhkA1 TYR 240 HD2 -0.06 -0.01 -0.19 -0.04 7.15 6.85 1vhkA1 TYR 240 HE2 -0.08 -0.05 -0.07 -0.04 6.85 6.61 1vhkA1 ALA 241 H 0.25 0.52 -0.13 -0.55 8.40 8.50 1vhkA1 ALA 241 HA 0.24 -0.02 0.40 -0.75 4.34 4.20 1vhkA1 ALA 241 HB3 0.28 0.02 0.02 -0.04 1.41 1.69 1vhkA1 LEU 242 H 0.11 0.52 -0.25 -0.55 8.37 8.20 1vhkA1 LEU 242 HA 0.11 0.02 0.37 -0.75 4.35 4.10 1vhkA1 LEU 242 HB2 0.04 0.02 0.14 -0.04 1.64 1.81 1vhkA1 LEU 242 HB3 0.03 0.21 -0.05 -0.04 1.64 1.80 1vhkA1 LEU 242 HG 0.01 0.09 -0.16 -0.04 1.64 1.55 1vhkA1 LEU 242 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1vhkA1 LEU 242 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 1vhkA1 SER 243 H 0.03 0.54 -0.11 -0.55 8.46 8.38 1vhkA1 SER 243 HA 0.02 0.08 0.49 -0.75 4.49 4.33 1vhkA1 SER 243 HB2 -0.09 0.01 0.16 -0.04 3.95 4.00 1vhkA1 SER 243 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.82 1vhkA1 ALA 244 H -0.04 0.74 -0.09 -0.55 8.40 8.47 1vhkA1 ALA 244 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1vhkA1 ALA 244 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1vhkA1 ILE 245 H 0.15 0.52 -0.20 -0.55 8.25 8.18 1vhkA1 ILE 245 HA 0.03 -0.05 0.29 -0.75 4.18 3.70 1vhkA1 ILE 245 HB 0.08 0.17 0.18 -0.04 1.89 2.28 1vhkA1 ILE 245 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.36 1vhkA1 ILE 245 HG13 0.06 -0.11 -0.01 -0.04 1.21 1.11 1vhkA1 ILE 245 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1vhkA1 ILE 245 HD13 0.16 0.03 -0.09 -0.04 0.88 0.94 1vhkA1 SER 246 H 0.06 0.56 -0.21 -0.55 8.46 8.31 1vhkA1 SER 246 HA 0.02 0.03 0.44 -0.75 4.49 4.22 1vhkA1 SER 246 HB2 0.02 0.11 0.13 -0.04 3.95 4.17 1vhkA1 SER 246 HB3 0.04 0.12 0.21 -0.04 3.93 4.26 1vhkA1 TYR 247 H 0.15 0.51 -0.13 -0.55 8.29 8.27 1vhkA1 TYR 247 HA -0.01 -0.01 0.34 -0.75 4.56 4.13 1vhkA1 TYR 247 HB2 -0.03 0.02 0.09 -0.04 3.06 3.10 1vhkA1 TYR 247 HB3 -0.02 0.10 0.19 -0.04 2.98 3.22 1vhkA1 TYR 247 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 1vhkA1 TYR 247 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1vhkA1 GLN 248 H 0.11 0.60 -0.07 -0.55 8.47 8.57 1vhkA1 GLN 248 HA -0.10 -0.02 0.50 -0.75 4.36 3.99 1vhkA1 GLN 248 HB2 0.08 -0.09 0.03 -0.04 2.15 2.13 1vhkA1 GLN 248 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 1vhkA1 GLN 248 HG2 -0.03 -0.01 -0.22 -0.04 2.40 2.09 1vhkA1 GLN 248 HG3 -0.03 0.09 -0.57 -0.04 2.39 1.84 1vhkA1 GLN 248 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1vhkA1 GLN 248 HE22 -0.03 0.08 -0.05 -0.04 7.69 7.65 1vhkA1 THR 249 H -0.02 0.78 0.09 -0.55 8.28 8.58 1vhkA1 THR 249 HA -0.04 0.11 0.81 -0.75 4.39 4.51 1vhkA1 THR 249 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1vhkA1 THR 249 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1vhkA1 GLU 250 H -0.06 0.40 -0.10 -0.55 8.60 8.29 1vhkA1 GLU 250 HA -0.04 0.35 1.11 -0.75 4.29 4.96 1vhkA1 GLU 250 HB2 -0.02 0.04 0.01 -0.04 2.09 2.07 1vhkA1 GLU 250 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.93 1vhkA1 GLU 250 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.22 1vhkA1 GLU 250 HG3 -0.01 -0.09 -0.09 -0.04 2.34 2.11 1vhkA1 LEU 251 H -0.16 0.28 0.16 -0.55 8.37 8.11 1vhkA1 LEU 251 HA -0.10 0.15 0.91 -0.75 4.35 4.56 1vhkA1 LEU 251 HB2 -0.25 0.02 0.25 -0.04 1.64 1.62 1vhkA1 LEU 251 HB3 -0.40 -0.06 -0.02 -0.04 1.64 1.12 1vhkA1 LEU 251 HG -0.03 -0.04 0.06 -0.04 1.64 1.59 1vhkA1 LEU 251 HD13 -0.02 0.04 -0.14 -0.04 0.93 0.78 1vhkA1 LEU 251 HD23 0.16 -0.03 -0.02 -0.04 0.89 0.96 1vhkA1 LEU 252 H -0.28 0.28 0.15 -0.55 8.37 7.97 1vhkA1 LEU 252 HA -0.17 0.09 0.84 -0.75 4.35 4.35 1vhkA1 LEU 252 HB2 -0.18 0.21 0.16 -0.04 1.64 1.80 1vhkA1 LEU 252 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.40 1vhkA1 LEU 252 HG -0.70 0.08 -0.03 -0.04 1.64 0.94 1vhkA1 LEU 252 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1vhkA1 LEU 252 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 1vhkA1 ARG 253 H -0.11 0.13 -0.29 -0.55 8.46 7.64 1vhkA1 ARG 253 HA -0.05 0.16 0.65 -0.75 4.34 4.35 1vhkA1 ARG 253 HB2 -0.05 0.19 0.04 -0.04 1.90 2.04 1vhkA1 ARG 253 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.74 1vhkA1 ARG 253 HG2 -0.05 -0.08 -0.18 -0.04 1.67 1.32 1vhkA1 ARG 253 HG3 -0.06 0.43 0.12 -0.04 1.67 2.12 1vhkA1 ARG 253 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 1vhkA1 ARG 253 HD3 -0.03 -0.07 0.00 -0.04 3.22 3.08