============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 27 0.840 68.054 72.272 71.410 -99.200 -91.000 PHE 29 1.000 65.093 75.912 76.033 -99.200 -91.000 TYR 32 0.840 72.263 69.197 73.115 -99.200 -91.000 TRP 36 1.040 72.175 83.968 75.942 -99.200 -91.000 TRP6 36 1.020 70.655 84.349 74.202 -99.200 -91.000 TRP 47 1.040 80.133 82.258 76.632 -99.200 -91.000 TRP6 47 1.020 80.666 82.422 78.887 -99.200 -91.000 TRP 50 1.040 76.713 77.493 81.823 -99.200 -91.000 TRP6 50 1.020 78.815 77.950 82.785 -99.200 -91.000 TYR 52 0.840 70.640 71.828 82.050 -99.200 -91.000 TYR 60 0.840 83.150 87.557 79.991 -99.200 -91.000 PHE 64 1.000 78.787 90.759 89.333 -99.200 -91.000 TYR 80 0.840 71.972 87.873 77.179 -99.200 -91.000 TYR 94 0.840 73.067 92.319 72.993 -99.200 -91.000 PHE 95 1.000 75.033 86.298 65.891 -99.200 -91.000 TYR 103 0.840 79.567 69.371 80.967 -99.200 -91.000 TRP 106 1.040 82.751 71.682 68.792 -99.200 -91.000 TRP6 106 1.020 81.435 71.786 66.842 -99.200 -91.000 PHE 107 1.000 79.907 79.129 71.658 -99.200 -91.000 TYR 109 0.840 73.310 72.678 65.676 -99.200 -91.000 TRP 110 1.040 77.528 80.262 65.875 -99.200 -91.000 TRP6 110 1.020 78.306 81.915 67.316 -99.200 -91.000 TYR 129 0.840 63.388 112.312 49.189 -99.200 -91.000 TYR 152 0.840 66.292 104.941 57.979 -99.200 -91.000 PHE 153 1.000 68.307 106.739 66.649 -99.200 -91.000 TRP 161 1.040 66.596 98.440 43.418 -99.200 -91.000 TRP6 161 1.020 66.032 100.651 42.822 -99.200 -91.000 HIS 171 0.900 76.492 97.351 42.677 -99.200 -91.000 PHE 173 1.000 76.039 102.485 47.708 -99.200 -91.000 TYR 182 0.840 70.887 104.457 62.155 -99.200 -91.000 TRP 195 1.040 63.688 103.727 33.855 -99.200 -91.000 TRP6 195 1.020 64.673 105.838 33.539 -99.200 -91.000 HIS 206 0.900 61.514 102.628 59.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqkP1 GLN 1 HA 0.19 -0.11 0.24 -0.75 4.36 3.93 3hqkP1 GLN 1 HB2 0.11 0.01 0.02 -0.04 2.15 2.25 3hqkP1 GLN 1 HB3 0.07 -0.05 0.08 -0.04 2.02 2.08 3hqkP1 GLN 1 HG2 0.07 0.04 -0.26 -0.04 2.40 2.21 3hqkP1 GLN 1 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 3hqkP1 GLN 1 HE21 0.04 -0.06 0.03 -0.04 6.97 6.94 3hqkP1 GLN 1 HE22 0.05 -0.00 0.02 -0.04 7.69 7.71 3hqkP1 VAL 2 H 0.02 0.05 0.09 -0.55 8.24 7.85 3hqkP1 VAL 2 HA 0.01 0.37 0.66 -0.75 4.13 4.42 3hqkP1 VAL 2 HB -0.27 -0.00 0.02 -0.04 2.12 1.83 3hqkP1 VAL 2 HG13 -0.21 -0.04 -0.15 -0.04 0.97 0.52 3hqkP1 VAL 2 HG23 -0.83 0.03 -0.05 -0.04 0.95 0.06 3hqkP1 GLN 3 H 0.08 0.02 0.39 -0.55 8.47 8.41 3hqkP1 GLN 3 HA 0.09 0.21 0.67 -0.75 4.36 4.57 3hqkP1 GLN 3 HB2 0.07 -0.07 0.25 -0.04 2.15 2.36 3hqkP1 GLN 3 HB3 0.07 -0.02 0.12 -0.04 2.02 2.15 3hqkP1 GLN 3 HG2 0.06 0.12 0.07 -0.04 2.40 2.61 3hqkP1 GLN 3 HG3 0.05 -0.03 0.05 -0.04 2.39 2.42 3hqkP1 GLN 3 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 3hqkP1 GLN 3 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 3hqkP1 LEU 4 H 0.10 -0.22 0.15 -0.55 8.37 7.85 3hqkP1 LEU 4 HA 0.12 -0.03 0.07 -0.75 4.35 3.76 3hqkP1 LEU 4 HB2 -0.01 -0.05 -0.23 -0.04 1.64 1.32 3hqkP1 LEU 4 HB3 0.07 0.22 -0.44 -0.04 1.64 1.44 3hqkP1 LEU 4 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 3hqkP1 LEU 4 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 3hqkP1 LEU 4 HD23 -0.13 -0.01 -0.33 -0.04 0.89 0.37 3hqkP1 GLN 5 H 0.09 0.18 -0.17 -0.55 8.47 8.02 3hqkP1 GLN 5 HA 0.11 0.07 1.02 -0.75 4.36 4.81 3hqkP1 GLN 5 HB2 0.08 -0.05 0.15 -0.04 2.15 2.28 3hqkP1 GLN 5 HB3 0.09 0.19 0.01 -0.04 2.02 2.27 3hqkP1 GLN 5 HG2 0.06 0.02 0.02 -0.04 2.40 2.45 3hqkP1 GLN 5 HG3 0.07 -0.04 0.08 -0.04 2.39 2.46 3hqkP1 GLN 5 HE21 0.03 0.01 -0.02 -0.04 6.97 6.96 3hqkP1 GLN 5 HE22 0.04 -0.02 0.00 -0.04 7.69 7.68 3hqkP1 GLN 6 H 0.09 0.08 0.21 -0.55 8.47 8.30 3hqkP1 GLN 6 HA 0.11 0.33 0.77 -0.75 4.36 4.82 3hqkP1 GLN 6 HB2 0.11 -0.05 0.04 -0.04 2.15 2.20 3hqkP1 GLN 6 HB3 0.19 0.21 0.11 -0.04 2.02 2.49 3hqkP1 GLN 6 HG2 0.16 0.06 0.05 -0.04 2.40 2.63 3hqkP1 GLN 6 HG3 0.13 -0.10 0.17 -0.04 2.39 2.54 3hqkP1 GLN 6 HE21 0.29 0.22 -0.10 -0.04 6.97 7.34 3hqkP1 GLN 6 HE22 0.25 0.06 -0.11 -0.04 7.69 7.85 3hqkP1 SER 7 H 0.08 0.11 0.12 -0.55 8.46 8.22 3hqkP1 SER 7 HA 0.02 0.15 0.77 -0.75 4.49 4.68 3hqkP1 SER 7 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 3hqkP1 SER 7 HB3 0.04 0.04 -0.04 -0.04 3.93 3.93 3hqkP1 GLY 8 H 0.00 0.16 0.15 -0.55 8.43 8.19 3hqkP1 GLY 8 HA2 0.00 -0.01 0.00 -0.51 4.01 3.50 3hqkP1 GLY 8 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 3hqkP1 PRO 9 HA -0.04 0.12 1.00 -0.51 4.44 5.01 3hqkP1 PRO 9 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 3hqkP1 PRO 9 HB3 -0.04 0.03 -0.02 -0.04 2.02 1.94 3hqkP1 PRO 9 HG2 -0.02 0.04 0.03 -0.04 2.03 2.05 3hqkP1 PRO 9 HG3 -0.02 0.00 -0.11 -0.04 2.03 1.86 3hqkP1 PRO 9 HD2 -0.00 0.87 -0.02 -0.04 3.68 4.49 3hqkP1 PRO 9 HD3 -0.02 0.03 -0.42 -0.04 3.65 3.20 3hqkP1 GLU 10 H -0.04 0.21 0.28 -0.55 8.60 8.50 3hqkP1 GLU 10 HA -0.01 0.17 0.79 -0.75 4.29 4.49 3hqkP1 GLU 10 HB2 -0.03 -0.04 0.26 -0.04 2.09 2.25 3hqkP1 GLU 10 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.92 3hqkP1 GLU 10 HG2 -0.07 0.08 -0.20 -0.04 2.34 2.10 3hqkP1 GLU 10 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 3hqkP1 LEU 11 H -0.01 0.23 0.16 -0.55 8.37 8.21 3hqkP1 LEU 11 HA -0.00 0.12 0.44 -0.75 4.35 4.15 3hqkP1 LEU 11 HB2 0.02 -0.04 -0.41 -0.04 1.64 1.17 3hqkP1 LEU 11 HB3 -0.07 -0.12 0.00 -0.04 1.64 1.40 3hqkP1 LEU 11 HG 0.02 -0.00 -0.02 -0.04 1.64 1.59 3hqkP1 LEU 11 HD13 0.14 -0.01 -0.46 -0.04 0.93 0.56 3hqkP1 LEU 11 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 3hqkP1 VAL 12 H 0.03 0.44 0.20 -0.55 8.24 8.35 3hqkP1 VAL 12 HA 0.02 0.19 1.05 -0.75 4.13 4.64 3hqkP1 VAL 12 HB -0.01 0.01 -0.08 -0.04 2.12 2.00 3hqkP1 VAL 12 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3hqkP1 VAL 12 HG23 -0.01 0.11 -0.18 -0.04 0.95 0.84 3hqkP1 LYS 13 H 0.02 0.08 0.08 -0.55 8.42 8.04 3hqkP1 LYS 13 HA 0.04 0.18 0.21 -0.75 4.32 3.99 3hqkP1 LYS 13 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 3hqkP1 LYS 13 HB3 0.01 0.08 0.05 -0.04 1.79 1.89 3hqkP1 LYS 13 HG2 0.02 0.06 0.05 -0.04 1.46 1.55 3hqkP1 LYS 13 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3hqkP1 LYS 13 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3hqkP1 LYS 13 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 3hqkP1 LYS 13 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 3hqkP1 LYS 13 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3hqkP1 PRO 14 HA 0.01 0.05 0.32 -0.51 4.44 4.31 3hqkP1 PRO 14 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 3hqkP1 PRO 14 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 3hqkP1 PRO 14 HG2 0.02 -0.05 0.05 -0.04 2.03 2.01 3hqkP1 PRO 14 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 3hqkP1 PRO 14 HD2 0.03 0.05 -0.05 -0.04 3.68 3.66 3hqkP1 PRO 14 HD3 0.05 0.31 -0.40 -0.04 3.65 3.56 3hqkP1 GLY 15 H -0.00 0.41 -0.03 -0.55 8.43 8.26 3hqkP1 GLY 15 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 3hqkP1 GLY 15 HA3 -0.01 0.05 0.55 -0.51 4.01 4.09 3hqkP1 ALA 16 H -0.01 0.23 -0.92 -0.55 8.40 7.16 3hqkP1 ALA 16 HA -0.02 0.07 0.39 -0.75 4.34 4.02 3hqkP1 ALA 16 HB3 -0.01 0.00 0.05 -0.04 1.41 1.40 3hqkP1 LEU 17 H -0.04 0.14 0.16 -0.55 8.37 8.09 3hqkP1 LEU 17 HA -0.08 0.34 0.97 -0.75 4.35 4.83 3hqkP1 LEU 17 HB2 -0.07 0.17 -0.12 -0.04 1.64 1.58 3hqkP1 LEU 17 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.49 3hqkP1 LEU 17 HG -0.11 -0.01 -0.03 -0.04 1.64 1.45 3hqkP1 LEU 17 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.71 3hqkP1 LEU 17 HD23 -0.07 -0.03 -0.28 -0.04 0.89 0.47 3hqkP1 VAL 18 H -0.13 0.35 0.29 -0.55 8.24 8.19 3hqkP1 VAL 18 HA -0.08 0.22 1.03 -0.75 4.13 4.54 3hqkP1 VAL 18 HB -0.18 -0.10 0.01 -0.04 2.12 1.81 3hqkP1 VAL 18 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.84 3hqkP1 VAL 18 HG23 -0.06 0.05 -0.21 -0.04 0.95 0.68 3hqkP1 LYS 19 H -0.09 0.26 0.14 -0.55 8.42 8.17 3hqkP1 LYS 19 HA -0.18 0.42 1.17 -0.75 4.32 4.98 3hqkP1 LYS 19 HB2 -0.11 -0.01 -0.15 -0.04 1.87 1.56 3hqkP1 LYS 19 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 3hqkP1 LYS 19 HG2 -0.07 -0.00 -0.27 -0.04 1.46 1.08 3hqkP1 LYS 19 HG3 -0.11 0.02 -0.13 -0.04 1.46 1.20 3hqkP1 LYS 19 HD2 -0.07 -0.00 -0.12 -0.04 1.69 1.45 3hqkP1 LYS 19 HD3 -0.06 -0.01 -0.09 -0.04 1.68 1.49 3hqkP1 LYS 19 HE2 -0.04 -0.00 -0.15 -0.04 2.99 2.76 3hqkP1 LYS 19 HE3 -0.05 -0.03 -0.16 -0.04 2.99 2.72 3hqkP1 ILE 20 H -0.17 0.58 0.34 -0.55 8.25 8.46 3hqkP1 ILE 20 HA -0.04 0.23 0.85 -0.75 4.18 4.47 3hqkP1 ILE 20 HB -0.14 -0.05 0.01 -0.04 1.89 1.67 3hqkP1 ILE 20 HG12 -0.01 0.15 -0.03 -0.04 1.49 1.56 3hqkP1 ILE 20 HG13 -0.11 -0.10 -0.23 -0.04 1.21 0.74 3hqkP1 ILE 20 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 3hqkP1 ILE 20 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 3hqkP1 SER 21 H 0.05 0.18 0.24 -0.55 8.46 8.39 3hqkP1 SER 21 HA 0.11 0.32 1.20 -0.75 4.49 5.37 3hqkP1 SER 21 HB2 0.06 0.05 -0.03 -0.04 3.95 3.99 3hqkP1 SER 21 HB3 0.02 -0.00 -0.22 -0.04 3.93 3.69 3hqkP1 CYS 22 H 0.26 0.55 0.33 -0.55 8.50 9.10 3hqkP1 CYS 22 HA 0.19 0.25 0.75 -0.75 4.58 5.01 3hqkP1 CYS 22 HB2 0.54 -0.03 -0.18 -0.04 2.97 3.26 3hqkP1 CYS 22 HB3 0.33 -0.06 -0.00 -0.04 2.97 3.19 3hqkP1 LYS 23 H 0.12 0.47 0.09 -0.55 8.42 8.54 3hqkP1 LYS 23 HA 0.07 0.16 1.21 -0.75 4.32 5.01 3hqkP1 LYS 23 HB2 0.05 0.02 0.13 -0.04 1.87 2.03 3hqkP1 LYS 23 HB3 0.01 0.09 -0.05 -0.04 1.79 1.81 3hqkP1 LYS 23 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.27 3hqkP1 LYS 23 HG3 0.05 -0.10 -0.49 -0.04 1.46 0.88 3hqkP1 LYS 23 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 3hqkP1 LYS 23 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 3hqkP1 LYS 23 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.81 3hqkP1 LYS 23 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.79 3hqkP1 ALA 24 H 0.17 0.41 0.26 -0.55 8.40 8.69 3hqkP1 ALA 24 HA 0.19 -0.18 0.45 -0.75 4.34 4.04 3hqkP1 ALA 24 HB3 0.36 0.02 -0.00 -0.04 1.41 1.75 3hqkP1 SER 25 H 0.13 -0.18 0.34 -0.55 8.46 8.20 3hqkP1 SER 25 HA 0.03 0.19 1.03 -0.75 4.49 4.98 3hqkP1 SER 25 HB2 0.04 0.09 0.07 -0.04 3.95 4.11 3hqkP1 SER 25 HB3 0.03 0.10 0.07 -0.04 3.93 4.09 3hqkP1 GLY 26 H 0.03 0.13 0.17 -0.55 8.43 8.22 3hqkP1 GLY 26 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 3hqkP1 GLY 26 HA3 0.06 0.40 0.73 -0.51 4.01 4.69 3hqkP1 TYR 27 H 0.02 0.20 0.02 -0.55 8.29 7.98 3hqkP1 TYR 27 HA 0.01 0.07 0.18 -0.75 4.56 4.07 3hqkP1 TYR 27 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 3hqkP1 TYR 27 HB3 -0.16 0.20 -0.19 -0.04 2.98 2.79 3hqkP1 TYR 27 HD2 0.06 -0.06 -0.27 -0.04 7.15 6.84 3hqkP1 TYR 27 HE2 -0.01 -0.07 -0.12 -0.04 6.85 6.60 3hqkP1 THR 28 H 0.14 0.16 0.09 -0.55 8.28 8.11 3hqkP1 THR 28 HA -0.09 0.10 0.56 -0.75 4.39 4.21 3hqkP1 THR 28 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 3hqkP1 THR 28 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 3hqkP1 PHE 29 H -0.06 0.19 0.24 -0.55 8.34 8.16 3hqkP1 PHE 29 HA -0.56 0.10 0.30 -0.75 4.62 3.71 3hqkP1 PHE 29 HB2 -0.22 0.08 0.18 -0.04 3.15 3.15 3hqkP1 PHE 29 HB3 -0.14 -0.02 0.11 -0.04 3.06 2.97 3hqkP1 PHE 29 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.98 3hqkP1 PHE 29 HE2 0.03 -0.05 -0.22 -0.04 7.38 7.09 3hqkP1 PHE 29 HZ 0.08 -0.03 -0.41 -0.04 7.32 6.91 3hqkP1 THR 30 H 0.00 -0.00 -0.15 -0.55 8.28 7.58 3hqkP1 THR 30 HA -0.21 0.11 0.44 -0.75 4.39 3.98 3hqkP1 THR 30 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 3hqkP1 THR 30 HG23 -0.11 0.00 -0.12 -0.04 1.22 0.95 3hqkP1 ASN 31 H 0.01 0.00 -0.25 -0.55 8.53 7.74 3hqkP1 ASN 31 HA -0.07 0.02 0.28 -0.75 4.76 4.24 3hqkP1 ASN 31 HB2 0.07 0.09 0.03 -0.04 2.88 3.03 3hqkP1 ASN 31 HB3 -0.50 0.01 0.07 -0.04 2.79 2.33 3hqkP1 ASN 31 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 3hqkP1 ASN 31 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 3hqkP1 TYR 32 H 0.16 0.26 -0.62 -0.55 8.29 7.54 3hqkP1 TYR 32 HA -0.01 0.12 0.93 -0.75 4.56 4.84 3hqkP1 TYR 32 HB2 0.04 0.06 -0.07 -0.04 3.06 3.06 3hqkP1 TYR 32 HB3 -0.15 -0.07 0.14 -0.04 2.98 2.86 3hqkP1 TYR 32 HD2 0.05 0.02 -0.07 -0.04 7.15 7.10 3hqkP1 TYR 32 HE2 -0.05 -0.08 -0.01 -0.04 6.85 6.68 3hqkP1 ASP 33 H 0.06 0.08 0.12 -0.55 8.40 8.10 3hqkP1 ASP 33 HA 0.19 0.25 0.82 -0.75 4.63 5.14 3hqkP1 ASP 33 HB2 -0.07 -0.06 0.06 -0.04 2.71 2.59 3hqkP1 ASP 33 HB3 0.10 0.03 -0.03 -0.04 2.70 2.76 3hqkP1 ILE 34 H 0.11 0.59 0.38 -0.55 8.25 8.78 3hqkP1 ILE 34 HA -0.15 0.25 0.86 -0.75 4.18 4.38 3hqkP1 ILE 34 HB 0.06 0.02 0.04 -0.04 1.89 1.97 3hqkP1 ILE 34 HG12 -0.26 0.08 -0.28 -0.04 1.49 0.99 3hqkP1 ILE 34 HG13 0.03 -0.06 -0.12 -0.04 1.21 1.02 3hqkP1 ILE 34 HG23 -0.24 -0.04 -0.15 -0.04 0.93 0.46 3hqkP1 ILE 34 HD13 -0.07 0.04 -0.04 -0.04 0.88 0.77 3hqkP1 ASN 35 H -0.54 0.17 0.29 -0.55 8.53 7.90 3hqkP1 ASN 35 HA -0.11 0.40 1.22 -0.75 4.76 5.52 3hqkP1 ASN 35 HB2 -0.07 0.73 0.23 -0.04 2.88 3.73 3hqkP1 ASN 35 HB3 0.05 -0.09 -0.09 -0.04 2.79 2.62 3hqkP1 ASN 35 HD21 0.08 -0.03 -0.11 -0.04 7.03 6.92 3hqkP1 ASN 35 HD22 0.05 -0.04 -0.10 -0.04 7.74 7.60 3hqkP1 TRP 36 H -0.17 0.40 0.39 -0.55 7.97 8.05 3hqkP1 TRP 36 HA -0.16 0.46 1.15 -0.75 4.62 5.31 3hqkP1 TRP 36 HB2 -0.52 -0.14 0.17 -0.04 3.23 2.70 3hqkP1 TRP 36 HB3 -0.73 0.10 0.02 -0.04 3.23 2.58 3hqkP1 TRP 36 HD1 -0.23 0.02 -0.14 -0.04 7.22 6.83 3hqkP1 TRP 36 HE1 -0.05 0.02 -0.24 -0.04 10.20 9.89 3hqkP1 TRP 36 HE3 -0.23 0.06 -0.25 -0.04 7.59 7.13 3hqkP1 TRP 36 HZ2 0.03 -0.01 -0.27 -0.04 7.44 7.15 3hqkP1 TRP 36 HZ3 0.00 -0.03 -0.32 -0.04 7.13 6.74 3hqkP1 TRP 36 HH2 0.03 -0.01 -0.28 -0.04 7.19 6.89 3hqkP1 VAL 37 H 0.15 0.54 0.32 -0.55 8.24 8.69 3hqkP1 VAL 37 HA 0.21 0.25 0.99 -0.75 4.13 4.83 3hqkP1 VAL 37 HB 0.28 -0.09 -0.03 -0.04 2.12 2.25 3hqkP1 VAL 37 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 3hqkP1 VAL 37 HG23 0.52 0.05 -0.06 -0.04 0.95 1.41 3hqkP1 LYS 38 H 0.23 0.17 0.19 -0.55 8.42 8.46 3hqkP1 LYS 38 HA 0.17 0.23 0.85 -0.75 4.32 4.81 3hqkP1 LYS 38 HB2 0.30 -0.00 -0.23 -0.04 1.87 1.89 3hqkP1 LYS 38 HB3 0.16 -0.04 0.03 -0.04 1.79 1.90 3hqkP1 LYS 38 HG2 -0.02 0.05 -0.41 -0.04 1.46 1.05 3hqkP1 LYS 38 HG3 0.01 0.07 -0.12 -0.04 1.46 1.39 3hqkP1 LYS 38 HD2 0.11 -0.06 -0.09 -0.04 1.69 1.61 3hqkP1 LYS 38 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.59 3hqkP1 LYS 38 HE2 0.01 0.09 -0.13 -0.04 2.99 2.92 3hqkP1 LYS 38 HE3 0.11 0.05 -0.08 -0.04 2.99 3.03 3hqkP1 GLN 39 H 0.17 0.41 -0.02 -0.55 8.47 8.48 3hqkP1 GLN 39 HA 0.08 0.14 0.55 -0.75 4.36 4.37 3hqkP1 GLN 39 HB2 0.21 -0.08 0.01 -0.04 2.15 2.25 3hqkP1 GLN 39 HB3 0.12 -0.07 0.03 -0.04 2.02 2.06 3hqkP1 GLN 39 HG2 0.04 0.23 -0.14 -0.04 2.40 2.48 3hqkP1 GLN 39 HG3 0.04 0.08 -0.15 -0.04 2.39 2.33 3hqkP1 GLN 39 HE21 0.12 0.00 -0.03 -0.04 6.97 7.02 3hqkP1 GLN 39 HE22 0.11 -0.05 -0.05 -0.04 7.69 7.66 3hqkP1 ARG 40 H 0.03 0.23 0.06 -0.55 8.46 8.23 3hqkP1 ARG 40 HA -0.03 0.16 0.45 -0.75 4.34 4.16 3hqkP1 ARG 40 HB2 0.02 -0.07 0.03 -0.04 1.90 1.84 3hqkP1 ARG 40 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 3hqkP1 ARG 40 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 3hqkP1 ARG 40 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 3hqkP1 ARG 40 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 3hqkP1 ARG 40 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.20 3hqkP1 PRO 41 HA -0.02 -0.07 0.43 -0.51 4.44 4.27 3hqkP1 PRO 41 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 3hqkP1 PRO 41 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3hqkP1 PRO 41 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 3hqkP1 PRO 41 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 3hqkP1 PRO 41 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 3hqkP1 PRO 41 HD3 -0.02 0.27 0.09 -0.04 3.65 3.95 3hqkP1 GLY 42 H -0.01 0.05 0.16 -0.55 8.43 8.08 3hqkP1 GLY 42 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.83 3hqkP1 GLY 42 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.82 3hqkP1 GLN 43 H 0.01 0.19 -0.08 -0.55 8.47 8.04 3hqkP1 GLN 43 HA 0.01 0.10 0.69 -0.75 4.36 4.40 3hqkP1 GLN 43 HB2 0.01 0.01 -0.48 -0.04 2.15 1.66 3hqkP1 GLN 43 HB3 0.03 -0.16 0.09 -0.04 2.02 1.94 3hqkP1 GLN 43 HG2 0.01 -0.02 0.16 -0.04 2.40 2.51 3hqkP1 GLN 43 HG3 0.01 0.32 -0.17 -0.04 2.39 2.52 3hqkP1 GLN 43 HE21 0.02 -0.05 0.01 -0.04 6.97 6.92 3hqkP1 GLN 43 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 3hqkP1 GLY 44 H 0.03 0.13 0.12 -0.55 8.43 8.17 3hqkP1 GLY 44 HA2 0.04 0.02 0.43 -0.51 4.01 3.99 3hqkP1 GLY 44 HA3 0.06 0.04 0.32 -0.51 4.01 3.92 3hqkP1 LEU 45 H 0.07 0.10 0.18 -0.55 8.37 8.17 3hqkP1 LEU 45 HA 0.12 0.13 0.49 -0.75 4.35 4.35 3hqkP1 LEU 45 HB2 0.10 -0.01 0.09 -0.04 1.64 1.78 3hqkP1 LEU 45 HB3 0.20 -0.05 -0.11 -0.04 1.64 1.64 3hqkP1 LEU 45 HG 0.14 -0.03 -0.10 -0.04 1.64 1.62 3hqkP1 LEU 45 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 3hqkP1 LEU 45 HD23 -0.17 0.00 -0.08 -0.04 0.89 0.60 3hqkP1 GLU 46 H 0.18 0.16 0.07 -0.55 8.60 8.47 3hqkP1 GLU 46 HA 0.28 0.12 0.83 -0.75 4.29 4.77 3hqkP1 GLU 46 HB2 0.13 0.14 0.02 -0.04 2.09 2.33 3hqkP1 GLU 46 HB3 0.14 -0.00 0.06 -0.04 1.99 2.15 3hqkP1 GLU 46 HG2 0.09 0.03 -0.02 -0.04 2.34 2.40 3hqkP1 GLU 46 HG3 0.20 -0.02 0.05 -0.04 2.34 2.53 3hqkP1 TRP 47 H 0.59 0.14 0.13 -0.55 7.97 8.28 3hqkP1 TRP 47 HA 0.22 0.13 0.90 -0.75 4.62 5.12 3hqkP1 TRP 47 HB2 0.25 -0.00 0.03 -0.04 3.23 3.47 3hqkP1 TRP 47 HB3 0.27 -0.01 0.12 -0.04 3.23 3.58 3hqkP1 TRP 47 HD1 0.31 -0.01 -0.09 -0.04 7.22 7.39 3hqkP1 TRP 47 HE1 0.31 0.04 -0.17 -0.04 10.20 10.35 3hqkP1 TRP 47 HE3 0.09 -0.02 -0.13 -0.04 7.59 7.49 3hqkP1 TRP 47 HZ2 0.66 -0.01 -0.21 -0.04 7.44 7.83 3hqkP1 TRP 47 HZ3 -0.14 -0.07 -0.12 -0.04 7.13 6.76 3hqkP1 TRP 47 HH2 0.21 0.01 -0.24 -0.04 7.19 7.14 3hqkP1 ILE 48 H -0.50 0.90 0.56 -0.55 8.25 8.66 3hqkP1 ILE 48 HA -0.06 0.14 0.88 -0.75 4.18 4.38 3hqkP1 ILE 48 HB -0.03 -0.10 0.15 -0.04 1.89 1.87 3hqkP1 ILE 48 HG12 0.12 -0.03 -0.39 -0.04 1.49 1.16 3hqkP1 ILE 48 HG13 0.17 -0.14 -0.64 -0.04 1.21 0.56 3hqkP1 ILE 48 HG23 0.30 -0.02 -0.14 -0.04 0.93 1.03 3hqkP1 ILE 48 HD13 0.36 0.00 -0.23 -0.04 0.88 0.96 3hqkP1 GLY 49 H -0.76 0.20 0.42 -0.55 8.43 7.75 3hqkP1 GLY 49 HA2 -0.79 0.09 0.46 -0.51 4.01 3.26 3hqkP1 GLY 49 HA3 -0.22 0.08 0.59 -0.51 4.01 3.95 3hqkP1 TRP 50 H -0.02 0.59 0.39 -0.55 7.97 8.38 3hqkP1 TRP 50 HA 0.18 0.42 1.05 -0.75 4.62 5.51 3hqkP1 TRP 50 HB2 0.17 0.01 0.08 -0.04 3.23 3.45 3hqkP1 TRP 50 HB3 0.48 -0.05 -0.00 -0.04 3.23 3.62 3hqkP1 TRP 50 HD1 0.10 0.06 -0.47 -0.04 7.22 6.88 3hqkP1 TRP 50 HE1 0.05 0.05 -0.10 -0.04 10.20 10.16 3hqkP1 TRP 50 HE3 0.59 -0.01 -0.05 -0.04 7.59 8.08 3hqkP1 TRP 50 HZ2 0.08 0.03 -0.04 -0.04 7.44 7.47 3hqkP1 TRP 50 HZ3 0.16 0.01 -0.05 -0.04 7.13 7.22 3hqkP1 TRP 50 HH2 0.09 0.02 -0.01 -0.04 7.19 7.26 3hqkP1 ILE 51 H 0.31 0.57 0.38 -0.55 8.25 8.96 3hqkP1 ILE 51 HA 0.15 0.11 1.16 -0.75 4.18 4.84 3hqkP1 ILE 51 HB 0.17 -0.05 -0.14 -0.04 1.89 1.83 3hqkP1 ILE 51 HG12 0.17 0.11 -0.38 -0.04 1.49 1.34 3hqkP1 ILE 51 HG13 0.11 0.06 -0.14 -0.04 1.21 1.20 3hqkP1 ILE 51 HG23 0.30 0.03 -0.09 -0.04 0.93 1.13 3hqkP1 ILE 51 HD13 0.15 -0.02 -0.56 -0.04 0.88 0.41 3hqkP1 TYR 52 H 0.28 0.70 0.23 -0.55 8.29 8.96 3hqkP1 TYR 52 HA 0.07 0.28 1.03 -0.75 4.56 5.19 3hqkP1 TYR 52 HB2 0.20 -0.08 -0.04 -0.04 3.06 3.10 3hqkP1 TYR 52 HB3 0.12 0.26 0.09 -0.04 2.98 3.42 3hqkP1 TYR 52 HD2 0.04 0.04 0.02 -0.04 7.15 7.20 3hqkP1 TYR 52 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 3hqkP1 PRO 53 HA 0.08 0.00 0.22 -0.51 4.44 4.23 3hqkP1 PRO 53 HB2 -0.27 -0.04 -0.05 -0.04 2.28 1.88 3hqkP1 PRO 53 HB3 0.24 -0.08 -0.13 -0.04 2.02 2.02 3hqkP1 PRO 53 HG2 -0.51 0.46 0.04 -0.04 2.03 1.98 3hqkP1 PRO 53 HG3 -0.86 -0.05 -0.09 -0.04 2.03 0.99 3hqkP1 PRO 53 HD2 -0.32 0.33 0.36 -0.04 3.68 4.00 3hqkP1 PRO 53 HD3 -0.13 0.15 0.13 -0.04 3.65 3.76 3hqkP1 GLY 54 H -1.09 0.14 -0.18 -0.55 8.43 6.76 3hqkP1 GLY 54 HA2 -0.09 0.01 0.45 -0.51 4.01 3.87 3hqkP1 GLY 54 HA3 -0.14 -0.00 0.28 -0.51 4.01 3.63 3hqkP1 ASP 55 H 0.29 0.15 -0.12 -0.55 8.40 8.17 3hqkP1 ASP 55 HA 0.09 0.06 0.31 -0.75 4.63 4.34 3hqkP1 ASP 55 HB2 0.15 -0.09 -0.12 -0.04 2.71 2.61 3hqkP1 ASP 55 HB3 0.10 -0.04 -0.01 -0.04 2.70 2.71 3hqkP1 GLY 56 H 0.08 0.09 0.11 -0.55 8.43 8.16 3hqkP1 GLY 56 HA2 0.06 0.02 0.38 -0.51 4.01 3.95 3hqkP1 GLY 56 HA3 0.10 0.05 0.30 -0.51 4.01 3.95 3hqkP1 SER 57 H -0.01 0.27 0.28 -0.55 8.46 8.46 3hqkP1 SER 57 HA -0.05 0.06 0.57 -0.75 4.49 4.31 3hqkP1 SER 57 HB2 -0.10 0.11 0.11 -0.04 3.95 4.02 3hqkP1 SER 57 HB3 0.04 0.01 0.11 -0.04 3.93 4.06 3hqkP1 THR 58 H -1.08 0.92 0.46 -0.55 8.28 8.04 3hqkP1 THR 58 HA -0.53 0.16 1.03 -0.75 4.39 4.30 3hqkP1 THR 58 HB -3.30 -0.11 0.18 -0.04 4.32 1.05 3hqkP1 THR 58 HG23 -0.49 0.02 -0.01 -0.04 1.22 0.69 3hqkP1 MET 59 H -0.22 0.20 0.22 -0.55 8.47 8.12 3hqkP1 MET 59 HA -0.21 0.16 1.18 -0.75 4.52 4.90 3hqkP1 MET 59 HB2 -0.11 0.20 0.06 -0.04 2.15 2.25 3hqkP1 MET 59 HB3 -0.14 -0.05 0.07 -0.04 2.03 1.87 3hqkP1 MET 59 HG2 -0.17 -0.10 0.09 -0.04 2.63 2.41 3hqkP1 MET 59 HG3 -0.14 0.01 0.10 -0.04 2.56 2.48 3hqkP1 MET 59 HE3 -0.13 -0.01 -0.02 -0.04 2.10 1.90 3hqkP1 TYR 60 H -0.11 0.77 0.45 -0.55 8.29 8.85 3hqkP1 TYR 60 HA 0.22 -0.10 0.33 -0.75 4.56 4.25 3hqkP1 TYR 60 HB2 -0.37 0.03 0.15 -0.04 3.06 2.83 3hqkP1 TYR 60 HB3 -0.05 0.02 0.30 -0.04 2.98 3.21 3hqkP1 TYR 60 HD2 0.25 0.79 -0.19 -0.04 7.15 7.95 3hqkP1 TYR 60 HE2 0.24 0.11 0.12 -0.04 6.85 7.29 3hqkP1 ASN 61 H 0.24 0.06 0.20 -0.55 8.53 8.48 3hqkP1 ASN 61 HA 0.34 0.13 0.47 -0.75 4.76 4.95 3hqkP1 ASN 61 HB2 0.19 0.02 0.13 -0.04 2.88 3.18 3hqkP1 ASN 61 HB3 0.22 -0.06 0.13 -0.04 2.79 3.03 3hqkP1 ASN 61 HD21 0.10 -0.00 -0.03 -0.04 7.03 7.06 3hqkP1 ASN 61 HD22 0.12 -0.02 0.00 -0.04 7.74 7.80 3hqkP1 GLU 62 H 1.44 0.02 -0.09 -0.55 8.60 9.42 3hqkP1 GLU 62 HA 0.21 0.04 0.28 -0.75 4.29 4.06 3hqkP1 GLU 62 HB2 0.55 -0.04 0.10 -0.04 2.09 2.65 3hqkP1 GLU 62 HB3 -1.44 0.01 0.06 -0.04 1.99 0.58 3hqkP1 GLU 62 HG2 -0.11 0.04 -0.17 -0.04 2.34 2.06 3hqkP1 GLU 62 HG3 0.07 -0.01 0.04 -0.04 2.34 2.39 3hqkP1 LYS 63 H -0.28 0.10 -0.28 -0.55 8.42 7.41 3hqkP1 LYS 63 HA -0.00 0.10 0.79 -0.75 4.32 4.45 3hqkP1 LYS 63 HB2 -0.06 0.03 -0.06 -0.04 1.87 1.74 3hqkP1 LYS 63 HB3 -0.10 -0.01 -0.01 -0.04 1.79 1.63 3hqkP1 LYS 63 HG2 -0.47 -0.13 0.07 -0.04 1.46 0.89 3hqkP1 LYS 63 HG3 -0.07 0.07 0.14 -0.04 1.46 1.56 3hqkP1 LYS 63 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 3hqkP1 LYS 63 HD3 -0.08 0.02 -0.07 -0.04 1.68 1.51 3hqkP1 LYS 63 HE2 0.06 -0.01 -0.21 -0.04 2.99 2.79 3hqkP1 LYS 63 HE3 -0.18 0.09 -0.03 -0.04 2.99 2.82 3hqkP1 PHE 64 H 0.16 0.13 0.03 -0.55 8.34 8.11 3hqkP1 PHE 64 HA 0.02 0.25 0.85 -0.75 4.62 4.99 3hqkP1 PHE 64 HB2 0.04 0.19 -0.02 -0.04 3.15 3.32 3hqkP1 PHE 64 HB3 0.01 -0.06 0.09 -0.04 3.06 3.07 3hqkP1 PHE 64 HD2 0.02 0.01 -0.09 -0.04 7.28 7.19 3hqkP1 PHE 64 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.31 3hqkP1 PHE 64 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 3hqkP1 LYS 65 H -0.67 0.16 0.18 -0.55 8.42 7.54 3hqkP1 LYS 65 HA -0.41 0.10 0.35 -0.75 4.32 3.60 3hqkP1 LYS 65 HB2 -0.07 0.30 0.07 -0.04 1.87 2.13 3hqkP1 LYS 65 HB3 -0.16 -0.11 0.21 -0.04 1.79 1.69 3hqkP1 LYS 65 HG2 -2.08 -0.05 -0.15 -0.04 1.46 -0.86 3hqkP1 LYS 65 HG3 0.06 0.01 -0.05 -0.04 1.46 1.44 3hqkP1 LYS 65 HD2 -0.47 0.03 0.07 -0.04 1.69 1.28 3hqkP1 LYS 65 HD3 -0.29 -0.01 0.01 -0.04 1.68 1.35 3hqkP1 LYS 65 HE2 -0.11 -0.00 -0.00 -0.04 2.99 2.83 3hqkP1 LYS 65 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 3hqkP1 GLY 66 H -0.11 0.12 0.15 -0.55 8.43 8.04 3hqkP1 GLY 66 HA2 -0.09 -0.08 0.46 -0.51 4.01 3.79 3hqkP1 GLY 66 HA3 -0.10 0.13 0.37 -0.51 4.01 3.90 3hqkP1 LYS 67 H -0.20 1.38 0.05 -0.55 8.42 9.10 3hqkP1 LYS 67 HA -0.31 0.41 1.12 -0.75 4.32 4.78 3hqkP1 LYS 67 HB2 -0.61 -0.15 -0.04 -0.04 1.87 1.04 3hqkP1 LYS 67 HB3 -0.51 -0.07 -0.00 -0.04 1.79 1.17 3hqkP1 LYS 67 HG2 -0.18 0.28 0.13 -0.04 1.46 1.65 3hqkP1 LYS 67 HG3 -0.18 -0.08 -0.12 -0.04 1.46 1.05 3hqkP1 LYS 67 HD2 0.01 -0.08 -0.10 -0.04 1.69 1.47 3hqkP1 LYS 67 HD3 -0.22 -0.03 -0.09 -0.04 1.68 1.30 3hqkP1 LYS 67 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.83 3hqkP1 LYS 67 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 3hqkP1 ALA 68 H -0.35 0.29 0.15 -0.55 8.40 7.95 3hqkP1 ALA 68 HA -0.15 0.10 0.73 -0.75 4.34 4.26 3hqkP1 ALA 68 HB3 -0.13 0.02 -0.08 -0.04 1.41 1.17 3hqkP1 THR 69 H -0.05 0.11 0.04 -0.55 8.28 7.83 3hqkP1 THR 69 HA 0.01 0.16 0.79 -0.75 4.39 4.60 3hqkP1 THR 69 HB 0.25 0.05 0.00 -0.04 4.32 4.58 3hqkP1 THR 69 HG23 0.15 -0.01 -0.09 -0.04 1.22 1.23 3hqkP1 LEU 70 H 0.08 0.65 0.38 -0.55 8.37 8.93 3hqkP1 LEU 70 HA 0.05 0.12 0.70 -0.75 4.35 4.47 3hqkP1 LEU 70 HB2 -0.03 0.08 -0.36 -0.04 1.64 1.29 3hqkP1 LEU 70 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.43 3hqkP1 LEU 70 HG 0.01 -0.06 0.09 -0.04 1.64 1.64 3hqkP1 LEU 70 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.80 3hqkP1 LEU 70 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3hqkP1 THR 71 H 0.06 0.27 0.17 -0.55 8.28 8.22 3hqkP1 THR 71 HA 0.08 -0.00 0.25 -0.75 4.39 3.96 3hqkP1 THR 71 HB 0.27 0.26 0.21 -0.04 4.32 5.01 3hqkP1 THR 71 HG23 0.23 0.00 -0.35 -0.04 1.22 1.06 3hqkP1 ALA 72 H -0.01 0.53 0.18 -0.55 8.40 8.55 3hqkP1 ALA 72 HA -0.02 0.14 0.85 -0.75 4.34 4.55 3hqkP1 ALA 72 HB3 -0.06 0.03 -0.00 -0.04 1.41 1.33 3hqkP1 ASP 73 H -0.02 0.26 0.17 -0.55 8.40 8.27 3hqkP1 ASP 73 HA -0.00 0.06 0.25 -0.75 4.63 4.19 3hqkP1 ASP 73 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 3hqkP1 ASP 73 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.67 3hqkP1 LYS 74 H -0.08 0.04 -0.26 -0.55 8.42 7.57 3hqkP1 LYS 74 HA -0.07 0.11 0.22 -0.75 4.32 3.82 3hqkP1 LYS 74 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.79 3hqkP1 LYS 74 HB3 -0.05 0.07 -0.01 -0.04 1.79 1.76 3hqkP1 LYS 74 HG2 -0.03 0.04 0.01 -0.04 1.46 1.43 3hqkP1 LYS 74 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.35 3hqkP1 LYS 74 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 3hqkP1 LYS 74 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.64 3hqkP1 LYS 74 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3hqkP1 LYS 74 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3hqkP1 SER 75 H -0.14 0.07 -0.10 -0.55 8.46 7.74 3hqkP1 SER 75 HA -0.10 0.12 0.52 -0.75 4.49 4.27 3hqkP1 SER 75 HB2 -0.16 0.05 0.07 -0.04 3.95 3.86 3hqkP1 SER 75 HB3 -0.11 0.05 0.03 -0.04 3.93 3.86 3hqkP1 SER 76 H -0.31 0.22 -0.57 -0.55 8.46 7.26 3hqkP1 SER 76 HA -0.59 -0.00 0.34 -0.75 4.49 3.48 3hqkP1 SER 76 HB2 -0.14 -0.02 0.05 -0.04 3.95 3.79 3hqkP1 SER 76 HB3 -0.14 0.21 0.17 -0.04 3.93 4.13 3hqkP1 SER 77 H -0.63 0.21 -0.11 -0.55 8.46 7.38 3hqkP1 SER 77 HA -0.16 0.09 0.86 -0.75 4.49 4.53 3hqkP1 SER 77 HB2 -0.01 0.18 0.09 -0.04 3.95 4.17 3hqkP1 SER 77 HB3 -0.10 0.10 -0.23 -0.04 3.93 3.65 3hqkP1 THR 78 H 0.20 0.61 0.37 -0.55 8.28 8.90 3hqkP1 THR 78 HA 0.18 0.05 1.05 -0.75 4.39 4.92 3hqkP1 THR 78 HB 0.40 0.20 0.16 -0.04 4.32 5.04 3hqkP1 THR 78 HG23 0.95 -0.00 -0.24 -0.04 1.22 1.88 3hqkP1 ALA 79 H 0.13 0.49 0.18 -0.55 8.40 8.66 3hqkP1 ALA 79 HA 0.02 0.36 1.12 -0.75 4.34 5.08 3hqkP1 ALA 79 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.23 3hqkP1 TYR 80 H -0.17 0.67 0.35 -0.55 8.29 8.58 3hqkP1 TYR 80 HA -0.50 0.13 0.82 -0.75 4.56 4.25 3hqkP1 TYR 80 HB2 -1.71 -0.02 -0.16 -0.04 3.06 1.13 3hqkP1 TYR 80 HB3 -0.81 -0.04 0.02 -0.04 2.98 2.10 3hqkP1 TYR 80 HD2 -0.78 -0.00 -0.10 -0.04 7.15 6.23 3hqkP1 TYR 80 HE2 -0.33 0.01 -0.14 -0.04 6.85 6.35 3hqkP1 MET 81 H -0.59 0.16 0.10 -0.55 8.47 7.60 3hqkP1 MET 81 HA -0.34 0.49 1.32 -0.75 4.52 5.22 3hqkP1 MET 81 HB2 -0.24 0.00 0.09 -0.04 2.15 1.95 3hqkP1 MET 81 HB3 -0.23 0.03 -0.15 -0.04 2.03 1.64 3hqkP1 MET 81 HG2 -0.16 0.11 -0.08 -0.04 2.63 2.46 3hqkP1 MET 81 HG3 -0.15 -0.07 -0.20 -0.04 2.56 2.10 3hqkP1 MET 81 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.86 3hqkP1 GLN 82 H -0.31 0.44 0.29 -0.55 8.47 8.34 3hqkP1 GLN 82 HA -0.36 0.10 0.71 -0.75 4.36 4.06 3hqkP1 GLN 82 HB2 -0.19 -0.02 0.08 -0.04 2.15 1.98 3hqkP1 GLN 82 HB3 -0.21 -0.00 -0.06 -0.04 2.02 1.70 3hqkP1 GLN 82 HG2 -0.48 0.00 -0.09 -0.04 2.40 1.79 3hqkP1 GLN 82 HG3 -0.43 0.05 -0.09 -0.04 2.39 1.88 3hqkP1 GLN 82 HE21 -2.23 -0.01 -0.25 -0.04 6.97 4.44 3hqkP1 GLN 82 HE22 -1.09 -0.03 -0.45 -0.04 7.69 6.07 3hqkP1 LEU 83 H -0.17 -0.03 0.07 -0.55 8.37 7.70 3hqkP1 LEU 83 HA -0.12 -0.04 0.01 -0.75 4.35 3.44 3hqkP1 LEU 83 HB2 -0.15 0.90 0.27 -0.04 1.64 2.62 3hqkP1 LEU 83 HB3 -0.10 -0.45 0.38 -0.04 1.64 1.44 3hqkP1 LEU 83 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 3hqkP1 LEU 83 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.62 3hqkP1 LEU 83 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.72 3hqkP1 SER 84 H -0.07 0.00 0.03 -0.55 8.46 7.88 3hqkP1 SER 84 HA -0.04 0.37 0.92 -0.75 4.49 4.99 3hqkP1 SER 84 HB2 -0.02 -0.08 0.20 -0.04 3.95 4.01 3hqkP1 SER 84 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 3hqkP1 SER 85 H -0.04 0.48 -0.22 -0.55 8.46 8.14 3hqkP1 SER 85 HA -0.02 -0.04 0.22 -0.75 4.49 3.89 3hqkP1 SER 85 HB2 -0.03 0.29 -0.09 -0.04 3.95 4.08 3hqkP1 SER 85 HB3 0.00 0.02 -0.12 -0.04 3.93 3.80 3hqkP1 LEU 86 H 0.02 0.22 0.21 -0.55 8.37 8.26 3hqkP1 LEU 86 HA 0.01 0.12 0.59 -0.75 4.35 4.32 3hqkP1 LEU 86 HB2 0.02 -0.02 0.05 -0.04 1.64 1.64 3hqkP1 LEU 86 HB3 0.02 -0.18 0.20 -0.04 1.64 1.63 3hqkP1 LEU 86 HG 0.00 0.31 -0.23 -0.04 1.64 1.68 3hqkP1 LEU 86 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3hqkP1 LEU 86 HD23 0.01 -0.02 0.18 -0.04 0.89 1.02 3hqkP1 THR 87 H 0.02 0.15 0.20 -0.55 8.28 8.11 3hqkP1 THR 87 HA 0.05 0.29 0.51 -0.75 4.39 4.48 3hqkP1 THR 87 HB 0.03 0.02 0.19 -0.04 4.32 4.52 3hqkP1 THR 87 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 3hqkP1 SER 88 H 0.03 0.02 -0.07 -0.55 8.46 7.89 3hqkP1 SER 88 HA 0.03 0.12 0.41 -0.75 4.49 4.29 3hqkP1 SER 88 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 3hqkP1 SER 88 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 3hqkP1 GLU 89 H 0.03 -0.02 -0.43 -0.55 8.60 7.64 3hqkP1 GLU 89 HA 0.04 0.06 0.26 -0.75 4.29 3.90 3hqkP1 GLU 89 HB2 0.05 0.08 0.06 -0.04 2.09 2.24 3hqkP1 GLU 89 HB3 0.08 0.02 0.01 -0.04 1.99 2.06 3hqkP1 GLU 89 HG2 0.02 -0.11 0.01 -0.04 2.34 2.22 3hqkP1 GLU 89 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 3hqkP1 ASN 90 H 0.04 0.20 -0.57 -0.55 8.53 7.65 3hqkP1 ASN 90 HA 0.05 0.04 0.25 -0.75 4.76 4.34 3hqkP1 ASN 90 HB2 0.03 0.00 0.12 -0.04 2.88 2.99 3hqkP1 ASN 90 HB3 0.05 -0.10 0.11 -0.04 2.79 2.81 3hqkP1 ASN 90 HD21 0.03 -0.10 -0.03 -0.04 7.03 6.89 3hqkP1 ASN 90 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 3hqkP1 SER 91 H -0.07 0.23 0.19 -0.55 8.46 8.27 3hqkP1 SER 91 HA -0.23 0.29 0.40 -0.75 4.49 4.20 3hqkP1 SER 91 HB2 -0.14 -0.51 -0.06 -0.04 3.95 3.19 3hqkP1 SER 91 HB3 -0.25 -0.08 -2.23 -0.04 3.93 1.33 3hqkP1 SER 92 H -0.06 -0.05 -0.08 -0.55 8.46 7.72 3hqkP1 SER 92 HA -0.07 0.70 0.91 -0.75 4.49 5.28 3hqkP1 SER 92 HB2 -0.06 0.10 0.13 -0.04 3.95 4.08 3hqkP1 SER 92 HB3 -0.18 0.00 -0.00 -0.04 3.93 3.71 3hqkP1 VAL 93 H -0.12 0.02 -0.02 -0.55 8.24 7.57 3hqkP1 VAL 93 HA -0.25 0.06 0.34 -0.75 4.13 3.52 3hqkP1 VAL 93 HB -0.17 -0.03 -0.13 -0.04 2.12 1.75 3hqkP1 VAL 93 HG13 -0.23 0.00 -0.07 -0.04 0.97 0.63 3hqkP1 VAL 93 HG23 -0.36 0.12 -0.37 -0.04 0.95 0.30 3hqkP1 TYR 94 H -0.05 0.44 0.28 -0.55 8.29 8.41 3hqkP1 TYR 94 HA 0.15 0.20 0.62 -0.75 4.56 4.78 3hqkP1 TYR 94 HB2 0.06 0.00 0.17 -0.04 3.06 3.25 3hqkP1 TYR 94 HB3 0.18 -0.04 0.00 -0.04 2.98 3.08 3hqkP1 TYR 94 HD2 0.11 0.04 0.01 -0.04 7.15 7.27 3hqkP1 TYR 94 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 3hqkP1 PHE 95 H 0.49 0.52 0.28 -0.55 8.34 9.07 3hqkP1 PHE 95 HA 0.23 0.07 0.92 -0.75 4.62 5.09 3hqkP1 PHE 95 HB2 0.25 0.01 -0.02 -0.04 3.15 3.35 3hqkP1 PHE 95 HB3 0.38 -0.01 -0.11 -0.04 3.06 3.29 3hqkP1 PHE 95 HD2 0.16 -0.05 -0.10 -0.04 7.28 7.25 3hqkP1 PHE 95 HE2 -0.00 0.12 -0.18 -0.04 7.38 7.28 3hqkP1 PHE 95 HZ -0.06 0.03 -0.13 -0.04 7.32 7.12 3hqkP1 CYS 96 H 0.26 0.09 0.22 -0.55 8.50 8.51 3hqkP1 CYS 96 HA -1.00 0.57 1.14 -0.75 4.58 4.54 3hqkP1 CYS 96 HB2 -1.24 -0.00 0.07 -0.04 2.97 1.76 3hqkP1 CYS 96 HB3 -0.33 -0.04 -0.02 -0.04 2.97 2.54 3hqkP1 ALA 97 H -0.63 0.43 0.41 -0.55 8.40 8.07 3hqkP1 ALA 97 HA -0.32 0.20 0.59 -0.75 4.34 4.05 3hqkP1 ALA 97 HB3 -0.97 -0.01 -0.03 -0.04 1.41 0.35 3hqkP1 ARG 98 H -0.25 0.47 0.25 -0.55 8.46 8.37 3hqkP1 ARG 98 HA -0.21 0.17 0.92 -0.75 4.34 4.46 3hqkP1 ARG 98 HB2 -0.35 -0.05 0.03 -0.04 1.90 1.48 3hqkP1 ARG 98 HB3 -0.49 -0.05 0.14 -0.04 1.80 1.36 3hqkP1 ARG 98 HG2 -0.41 0.12 0.01 -0.04 1.67 1.35 3hqkP1 ARG 98 HG3 -0.27 0.36 0.11 -0.04 1.67 1.83 3hqkP1 ARG 98 HD2 -1.13 -0.04 -0.07 -0.04 3.22 1.95 3hqkP1 ARG 98 HD3 -1.48 -0.06 -0.07 -0.04 3.22 1.57 3hqkP1 LEU 99 H -0.24 0.13 -0.01 -0.55 8.37 7.71 3hqkP1 LEU 99 HA -0.50 -0.08 0.63 -0.75 4.35 3.64 3hqkP1 LEU 99 HB2 -0.60 0.07 -0.26 -0.04 1.64 0.81 3hqkP1 LEU 99 HB3 -0.80 -0.09 -0.37 -0.04 1.64 0.34 3hqkP1 LEU 99 HG -0.30 -0.06 -0.06 -0.04 1.64 1.18 3hqkP1 LEU 99 HD13 -0.28 0.09 -0.29 -0.04 0.93 0.41 3hqkP1 LEU 99 HD23 -0.45 -0.03 -0.13 -0.04 0.89 0.24 3hqkP1 ASP 100 H -0.97 0.39 0.12 -0.55 8.40 7.40 3hqkP1 ASP 100 HA -0.30 0.08 0.60 -0.75 4.63 4.26 3hqkP1 ASP 100 HB2 -1.09 0.02 0.16 -0.04 2.71 1.75 3hqkP1 ASP 100 HB3 -0.25 0.03 0.02 -0.04 2.70 2.46 3hqkP1 GLY 101 H 0.07 0.16 0.01 -0.55 8.43 8.13 3hqkP1 GLY 101 HA2 -0.09 0.15 0.21 -0.51 4.01 3.77 3hqkP1 GLY 101 HA3 -0.09 0.22 -0.34 -0.51 4.01 3.28 3hqkP1 ASN 102 H -0.77 0.02 0.09 -0.55 8.53 7.32 3hqkP1 ASN 102 HA -0.43 0.07 0.31 -0.75 4.76 3.95 3hqkP1 ASN 102 HB2 -0.18 -0.02 0.22 -0.04 2.88 2.85 3hqkP1 ASN 102 HB3 -0.19 0.10 0.20 -0.04 2.79 2.85 3hqkP1 ASN 102 HD21 -0.18 -0.03 0.01 -0.04 7.03 6.78 3hqkP1 ASN 102 HD22 -0.26 0.08 0.13 -0.04 7.74 7.66 3hqkP1 TYR 103 H 0.05 0.33 0.14 -0.55 8.29 8.26 3hqkP1 TYR 103 HA -0.18 -0.17 0.07 -0.75 4.56 3.53 3hqkP1 TYR 103 HB2 -0.11 0.07 -0.01 -0.04 3.06 2.96 3hqkP1 TYR 103 HB3 -0.14 0.10 -0.13 -0.04 2.98 2.76 3hqkP1 TYR 103 HD2 -0.18 0.02 -0.01 -0.04 7.15 6.93 3hqkP1 TYR 103 HE2 -0.23 0.04 0.01 -0.04 6.85 6.62 3hqkP1 GLY 104 H -0.19 0.02 -0.08 -0.55 8.43 7.64 3hqkP1 GLY 104 HA2 -0.19 -0.06 0.38 -0.51 4.01 3.63 3hqkP1 GLY 104 HA3 -0.06 0.01 0.18 -0.51 4.01 3.63 3hqkP1 GLY 105 H 0.08 0.08 0.05 -0.55 8.43 8.10 3hqkP1 GLY 105 HA2 -0.30 0.04 0.19 -0.51 4.01 3.43 3hqkP1 GLY 105 HA3 -0.18 0.06 0.29 -0.51 4.01 3.67 3hqkP1 TRP 106 H -0.29 0.29 0.06 -0.55 7.97 7.48 3hqkP1 TRP 106 HA -0.28 0.19 0.96 -0.75 4.62 4.73 3hqkP1 TRP 106 HB2 -0.04 0.09 0.03 -0.04 3.23 3.27 3hqkP1 TRP 106 HB3 -0.09 0.00 -0.07 -0.04 3.23 3.03 3hqkP1 TRP 106 HD1 -0.09 -0.06 0.09 -0.04 7.22 7.12 3hqkP1 TRP 106 HE1 -0.05 0.06 0.03 -0.04 10.20 10.20 3hqkP1 TRP 106 HE3 0.01 0.20 -0.26 -0.04 7.59 7.50 3hqkP1 TRP 106 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.38 3hqkP1 TRP 106 HZ3 -0.04 0.06 -0.01 -0.04 7.13 7.11 3hqkP1 TRP 106 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 3hqkP1 PHE 107 H -0.03 0.15 0.04 -0.55 8.34 7.96 3hqkP1 PHE 107 HA -0.43 -0.05 0.36 -0.75 4.62 3.74 3hqkP1 PHE 107 HB2 -0.33 0.04 -0.05 -0.04 3.15 2.77 3hqkP1 PHE 107 HB3 -0.89 0.05 -0.19 -0.04 3.06 1.99 3hqkP1 PHE 107 HD2 -0.19 0.01 -0.17 -0.04 7.28 6.89 3hqkP1 PHE 107 HE2 0.03 0.02 -0.11 -0.04 7.38 7.29 3hqkP1 PHE 107 HZ 0.09 -0.01 -0.11 -0.04 7.32 7.25 3hqkP1 ALA 108 H -0.33 0.34 0.26 -0.55 8.40 8.13 3hqkP1 ALA 108 HA -0.00 0.22 0.95 -0.75 4.34 4.75 3hqkP1 ALA 108 HB3 -0.63 0.02 0.03 -0.04 1.41 0.78 3hqkP1 TYR 109 H -0.17 0.20 0.11 -0.55 8.29 7.89 3hqkP1 TYR 109 HA -0.00 0.19 0.84 -0.75 4.56 4.84 3hqkP1 TYR 109 HB2 -0.29 -0.11 0.14 -0.04 3.06 2.76 3hqkP1 TYR 109 HB3 -0.13 0.10 -0.04 -0.04 2.98 2.86 3hqkP1 TYR 109 HD2 -0.22 0.09 -0.05 -0.04 7.15 6.93 3hqkP1 TYR 109 HE2 -0.17 -0.03 -0.00 -0.04 6.85 6.61 3hqkP1 TRP 110 H 0.27 0.26 0.10 -0.55 7.97 8.05 3hqkP1 TRP 110 HA -0.08 0.17 1.06 -0.75 4.62 5.01 3hqkP1 TRP 110 HB2 -0.10 -0.00 0.05 -0.04 3.23 3.13 3hqkP1 TRP 110 HB3 -0.23 0.15 0.02 -0.04 3.23 3.13 3hqkP1 TRP 110 HD1 -0.08 0.04 -0.30 -0.04 7.22 6.83 3hqkP1 TRP 110 HE1 0.01 0.06 -0.19 -0.04 10.20 10.04 3hqkP1 TRP 110 HE3 -0.61 0.07 -0.10 -0.04 7.59 6.91 3hqkP1 TRP 110 HZ2 -0.12 -0.01 -0.09 -0.04 7.44 7.18 3hqkP1 TRP 110 HZ3 -0.38 -0.06 -0.13 -0.04 7.13 6.52 3hqkP1 TRP 110 HH2 -0.35 -0.05 -0.11 -0.04 7.19 6.64 3hqkP1 GLY 111 H 0.23 0.95 0.40 -0.55 8.43 9.46 3hqkP1 GLY 111 HA2 0.18 0.36 0.68 -0.51 4.01 4.73 3hqkP1 GLY 111 HA3 0.24 -0.20 0.51 -0.51 4.01 4.05 3hqkP1 GLN 112 H 0.17 0.06 0.25 -0.55 8.47 8.40 3hqkP1 GLN 112 HA 0.27 0.20 0.69 -0.75 4.36 4.77 3hqkP1 GLN 112 HB2 0.09 0.02 0.18 -0.04 2.15 2.39 3hqkP1 GLN 112 HB3 0.11 0.05 0.13 -0.04 2.02 2.27 3hqkP1 GLN 112 HG2 0.05 0.13 -0.09 -0.04 2.40 2.45 3hqkP1 GLN 112 HG3 0.05 0.03 0.05 -0.04 2.39 2.48 3hqkP1 GLN 112 HE21 0.07 -0.10 0.18 -0.04 6.97 7.08 3hqkP1 GLN 112 HE22 0.05 0.21 0.05 -0.04 7.69 7.96 3hqkP1 GLY 113 H 0.10 -0.10 -0.14 -0.55 8.43 7.75 3hqkP1 GLY 113 HA2 -0.52 0.16 0.29 -0.51 4.01 3.43 3hqkP1 GLY 113 HA3 -0.68 0.15 0.33 -0.51 4.01 3.30 3hqkP1 THR 114 H -0.21 0.28 0.08 -0.55 8.28 7.87 3hqkP1 THR 114 HA -0.03 0.16 0.90 -0.75 4.39 4.67 3hqkP1 THR 114 HB 0.12 0.01 0.07 -0.04 4.32 4.48 3hqkP1 THR 114 HG23 0.08 0.01 -0.19 -0.04 1.22 1.08 3hqkP1 SER 115 H -0.04 0.19 0.01 -0.55 8.46 8.07 3hqkP1 SER 115 HA -0.08 -0.01 0.34 -0.75 4.49 3.99 3hqkP1 SER 115 HB2 -0.07 0.02 -0.00 -0.04 3.95 3.86 3hqkP1 SER 115 HB3 -0.05 0.04 -0.00 -0.04 3.93 3.88 3hqkP1 VAL 116 H -0.04 0.12 0.05 -0.55 8.24 7.83 3hqkP1 VAL 116 HA 0.04 0.31 1.15 -0.75 4.13 4.88 3hqkP1 VAL 116 HB 0.28 -0.05 0.13 -0.04 2.12 2.44 3hqkP1 VAL 116 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.93 3hqkP1 VAL 116 HG23 0.24 0.07 -0.27 -0.04 0.95 0.95 3hqkP1 THR 117 H 0.00 0.13 0.07 -0.55 8.28 7.93 3hqkP1 THR 117 HA 0.02 0.15 0.57 -0.75 4.39 4.38 3hqkP1 THR 117 HB -0.05 -0.08 0.13 -0.04 4.32 4.28 3hqkP1 THR 117 HG23 -0.11 0.01 0.04 -0.04 1.22 1.12 3hqkP1 VAL 118 H 0.08 0.12 0.06 -0.55 8.24 7.95 3hqkP1 VAL 118 HA 0.06 0.19 0.82 -0.75 4.13 4.44 3hqkP1 VAL 118 HB 0.05 0.03 -0.47 -0.04 2.12 1.70 3hqkP1 VAL 118 HG13 0.05 0.02 0.09 -0.04 0.97 1.09 3hqkP1 VAL 118 HG23 0.03 -0.05 -0.21 -0.04 0.95 0.68 3hqkP1 SER 119 H 0.18 0.09 -0.01 -0.55 8.46 8.17 3hqkP1 SER 119 HA 0.11 0.23 1.09 -0.75 4.49 5.16 3hqkP1 SER 119 HB2 0.36 0.01 0.01 -0.04 3.95 4.29 3hqkP1 SER 119 HB3 0.77 0.10 0.02 -0.04 3.93 4.77 3hqkP1 SER 120 H 0.01 0.08 0.17 -0.55 8.46 8.18 3hqkP1 SER 120 HA 0.03 0.16 0.59 -0.75 4.49 4.52 3hqkP1 SER 120 HB2 -0.04 0.00 -0.03 -0.04 3.95 3.84 3hqkP1 SER 120 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 3hqkP1 ALA 121 H -0.19 -0.10 -0.10 -0.55 8.40 7.46 3hqkP1 ALA 121 HA -0.23 0.04 0.42 -0.75 4.34 3.81 3hqkP1 ALA 121 HB3 -1.23 0.01 0.05 -0.04 1.41 0.19 3hqkP1 LYS 122 H -0.12 0.06 0.13 -0.55 8.42 7.94 3hqkP1 LYS 122 HA 0.05 0.09 0.31 -0.75 4.32 4.01 3hqkP1 LYS 122 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.87 3hqkP1 LYS 122 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 3hqkP1 LYS 122 HG2 0.03 0.15 0.08 -0.04 1.46 1.68 3hqkP1 LYS 122 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 3hqkP1 LYS 122 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 3hqkP1 LYS 122 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 3hqkP1 LYS 122 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 3hqkP1 LYS 122 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3hqkP1 THR 123 H 0.09 0.09 0.14 -0.55 8.28 8.05 3hqkP1 THR 123 HA 0.16 -0.02 0.50 -0.75 4.39 4.27 3hqkP1 THR 123 HB 0.07 0.01 0.12 -0.04 4.32 4.49 3hqkP1 THR 123 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.10 3hqkP1 THR 124 H 0.10 0.20 0.27 -0.55 8.28 8.30 3hqkP1 THR 124 HA 0.03 0.16 0.59 -0.75 4.39 4.41 3hqkP1 THR 124 HB 0.08 -0.33 0.01 -0.04 4.32 4.05 3hqkP1 THR 124 HG23 0.01 0.11 0.03 -0.04 1.22 1.32 3hqkP1 PRO 125 HA -0.29 0.13 1.02 -0.51 4.44 4.80 3hqkP1 PRO 125 HB2 -0.02 0.14 0.06 -0.04 2.28 2.41 3hqkP1 PRO 125 HB3 0.00 -0.05 0.14 -0.04 2.02 2.07 3hqkP1 PRO 125 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3hqkP1 PRO 125 HG3 0.02 0.03 -0.04 -0.04 2.03 2.00 3hqkP1 PRO 125 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 3hqkP1 PRO 125 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 3hqkP1 PRO 126 HA 0.06 0.42 0.39 -0.51 4.44 4.79 3hqkP1 PRO 126 HB2 -0.02 -0.06 -0.14 -0.04 2.28 2.02 3hqkP1 PRO 126 HB3 0.14 0.01 -0.08 -0.04 2.02 2.05 3hqkP1 PRO 126 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.98 3hqkP1 PRO 126 HG3 -0.20 0.04 -0.01 -0.04 2.03 1.82 3hqkP1 PRO 126 HD2 -0.05 0.09 0.18 -0.04 3.68 3.87 3hqkP1 PRO 126 HD3 -0.30 0.05 0.31 -0.04 3.65 3.66 3hqkP1 SER 127 H -0.14 0.32 0.10 -0.55 8.46 8.20 3hqkP1 SER 127 HA -0.13 0.14 0.78 -0.75 4.49 4.52 3hqkP1 SER 127 HB2 -0.46 -0.19 0.27 -0.04 3.95 3.53 3hqkP1 SER 127 HB3 -0.23 -0.03 0.07 -0.04 3.93 3.70 3hqkP1 VAL 128 H -0.13 0.17 -0.00 -0.55 8.24 7.74 3hqkP1 VAL 128 HA -0.21 0.24 0.87 -0.75 4.13 4.27 3hqkP1 VAL 128 HB -0.04 -0.06 0.10 -0.04 2.12 2.08 3hqkP1 VAL 128 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 3hqkP1 VAL 128 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.86 3hqkP1 TYR 129 H -0.03 0.47 0.16 -0.55 8.29 8.35 3hqkP1 TYR 129 HA 0.01 0.21 0.95 -0.75 4.56 4.97 3hqkP1 TYR 129 HB2 0.00 -0.15 0.10 -0.04 3.06 2.97 3hqkP1 TYR 129 HB3 0.01 0.12 -0.01 -0.04 2.98 3.05 3hqkP1 TYR 129 HD2 -0.00 0.08 -0.15 -0.04 7.15 7.03 3hqkP1 TYR 129 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 3hqkP1 PRO 130 HA 0.11 0.04 0.53 -0.51 4.44 4.61 3hqkP1 PRO 130 HB2 0.09 -0.01 0.02 -0.04 2.28 2.34 3hqkP1 PRO 130 HB3 0.11 0.02 0.01 -0.04 2.02 2.12 3hqkP1 PRO 130 HG2 0.09 0.06 0.15 -0.04 2.03 2.29 3hqkP1 PRO 130 HG3 0.08 -0.02 -0.04 -0.04 2.03 2.00 3hqkP1 PRO 130 HD2 0.12 0.10 0.24 -0.04 3.68 4.10 3hqkP1 PRO 130 HD3 0.10 0.11 0.05 -0.04 3.65 3.87 3hqkP1 LEU 131 H 0.11 0.50 0.15 -0.55 8.37 8.58 3hqkP1 LEU 131 HA 0.04 0.15 0.82 -0.75 4.35 4.61 3hqkP1 LEU 131 HB2 0.04 -0.12 -0.15 -0.04 1.64 1.36 3hqkP1 LEU 131 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 3hqkP1 LEU 131 HG 0.08 -0.04 -0.24 -0.04 1.64 1.40 3hqkP1 LEU 131 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3hqkP1 LEU 131 HD23 0.05 0.05 -0.02 -0.04 0.89 0.92 3hqkP1 ALA 132 H 0.02 0.21 0.04 -0.55 8.40 8.13 3hqkP1 ALA 132 HA -0.05 0.22 0.84 -0.75 4.34 4.60 3hqkP1 ALA 132 HB3 0.13 0.01 0.01 -0.04 1.41 1.51 3hqkP1 PRO 133 HA 0.04 0.06 0.43 -0.51 4.44 4.46 3hqkP1 PRO 133 HB2 -0.08 0.14 -0.02 -0.04 2.28 2.28 3hqkP1 PRO 133 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 3hqkP1 PRO 133 HG2 -0.10 -0.00 -0.30 -0.04 2.03 1.59 3hqkP1 PRO 133 HG3 -0.03 0.10 -0.43 -0.04 2.03 1.62 3hqkP1 PRO 133 HD2 -0.09 0.73 -1.00 -0.04 3.68 3.28 3hqkP1 PRO 133 HD3 -0.00 2.21 -0.45 -0.04 3.65 5.37 3hqkP1 VAL 134 H 0.10 0.11 0.06 -0.55 8.24 7.95 3hqkP1 VAL 134 HA 0.01 0.16 0.38 -0.75 4.13 3.93 3hqkP1 VAL 134 HB 0.01 0.07 0.11 -0.04 2.12 2.27 3hqkP1 VAL 134 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 3hqkP1 VAL 134 HG23 0.01 0.03 0.11 -0.04 0.95 1.06 3hqkP1 CYS 135 H 0.12 0.21 -0.33 -0.55 8.50 7.95 3hqkP1 CYS 135 HA 0.07 0.10 0.24 -0.75 4.58 4.24 3hqkP1 CYS 135 HB2 0.03 0.04 0.25 -0.04 2.97 3.26 3hqkP1 CYS 135 HB3 0.04 -0.01 0.16 -0.04 2.97 3.11 3hqkP1 GLY 136 H 0.07 -0.21 -0.51 -0.55 8.43 7.23 3hqkP1 GLY 136 HA2 0.03 0.28 0.68 -0.51 4.01 4.49 3hqkP1 GLY 136 HA3 0.04 0.03 0.22 -0.51 4.01 3.78 3hqkP1 ASP 137 H 0.05 0.24 -0.40 -0.55 8.40 7.74 3hqkP1 ASP 137 HA 0.07 -0.03 0.38 -0.75 4.63 4.30 3hqkP1 ASP 137 HB2 0.00 0.04 0.06 -0.04 2.71 2.78 3hqkP1 ASP 137 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.65 3hqkP1 THR 138 H 0.04 0.10 0.21 -0.55 8.28 8.08 3hqkP1 THR 138 HA 0.01 -0.00 0.36 -0.75 4.39 4.01 3hqkP1 THR 138 HB -0.00 -0.04 0.18 -0.04 4.32 4.42 3hqkP1 THR 138 HG23 -0.02 -0.05 -0.31 -0.04 1.22 0.80 3hqkP1 THR 139 H 0.03 0.31 -0.09 -0.55 8.28 7.98 3hqkP1 THR 139 HA 0.01 0.24 0.96 -0.75 4.39 4.85 3hqkP1 THR 139 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 3hqkP1 THR 139 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 3hqkP1 GLY 140 H 0.02 0.19 -0.17 -0.55 8.43 7.93 3hqkP1 GLY 140 HA2 0.01 0.13 0.93 -0.51 4.01 4.57 3hqkP1 GLY 140 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 3hqkP1 SER 141 H 0.01 0.17 0.19 -0.55 8.46 8.28 3hqkP1 SER 141 HA 0.01 0.09 0.57 -0.75 4.49 4.40 3hqkP1 SER 141 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 3hqkP1 SER 141 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 3hqkP1 SER 142 H 0.00 0.15 0.02 -0.55 8.46 8.09 3hqkP1 SER 142 HA 0.01 0.03 0.78 -0.75 4.49 4.56 3hqkP1 SER 142 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.88 3hqkP1 SER 142 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 3hqkP1 VAL 143 H -0.03 0.48 0.25 -0.55 8.24 8.39 3hqkP1 VAL 143 HA -0.03 0.08 0.86 -0.75 4.13 4.29 3hqkP1 VAL 143 HB 0.06 0.05 -0.14 -0.04 2.12 2.06 3hqkP1 VAL 143 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.58 3hqkP1 VAL 143 HG23 0.08 -0.05 -0.42 -0.04 0.95 0.51 3hqkP1 THR 144 H -0.09 0.16 0.11 -0.55 8.28 7.91 3hqkP1 THR 144 HA -0.23 0.44 1.04 -0.75 4.39 4.89 3hqkP1 THR 144 HB -0.12 -0.06 0.14 -0.04 4.32 4.24 3hqkP1 THR 144 HG23 -0.18 0.02 -0.16 -0.04 1.22 0.86 3hqkP1 LEU 145 H -0.41 0.30 0.23 -0.55 8.37 7.95 3hqkP1 LEU 145 HA -0.30 0.13 0.91 -0.75 4.35 4.34 3hqkP1 LEU 145 HB2 -0.45 0.29 0.18 -0.04 1.64 1.62 3hqkP1 LEU 145 HB3 -0.90 -0.02 0.08 -0.04 1.64 0.76 3hqkP1 LEU 145 HG -0.64 -0.06 0.02 -0.04 1.64 0.92 3hqkP1 LEU 145 HD13 -0.24 -0.01 -0.22 -0.04 0.93 0.42 3hqkP1 LEU 145 HD23 -1.42 -0.01 -0.05 -0.04 0.89 -0.63 3hqkP1 GLY 146 H -0.12 0.17 0.10 -0.55 8.43 8.04 3hqkP1 GLY 146 HA2 -0.02 0.17 0.91 -0.51 4.01 4.57 3hqkP1 GLY 146 HA3 0.00 -0.03 0.36 -0.51 4.01 3.84 3hqkP1 CYS 147 H 0.27 0.66 0.30 -0.55 8.50 9.18 3hqkP1 CYS 147 HA 0.16 0.04 0.55 -0.75 4.58 4.58 3hqkP1 CYS 147 HB2 0.24 0.04 -0.03 -0.04 2.97 3.19 3hqkP1 CYS 147 HB3 0.23 -0.05 -0.06 -0.04 2.97 3.05 3hqkP1 LEU 148 H 0.08 0.56 0.22 -0.55 8.37 8.69 3hqkP1 LEU 148 HA 0.01 0.14 0.85 -0.75 4.35 4.60 3hqkP1 LEU 148 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 3hqkP1 LEU 148 HB3 0.13 0.04 0.08 -0.04 1.64 1.86 3hqkP1 LEU 148 HG 0.00 -0.01 0.00 -0.04 1.64 1.60 3hqkP1 LEU 148 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.96 3hqkP1 LEU 148 HD23 -0.07 -0.14 -0.13 -0.04 0.89 0.51 3hqkP1 VAL 149 H -0.06 0.25 0.09 -0.55 8.24 7.98 3hqkP1 VAL 149 HA -0.20 0.25 0.49 -0.75 4.13 3.92 3hqkP1 VAL 149 HB -0.04 0.03 -0.17 -0.04 2.12 1.90 3hqkP1 VAL 149 HG13 0.07 0.08 0.08 -0.04 0.97 1.16 3hqkP1 VAL 149 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 3hqkP1 LYS 150 H -0.36 0.57 0.27 -0.55 8.42 8.35 3hqkP1 LYS 150 HA -0.17 0.10 1.08 -0.75 4.32 4.57 3hqkP1 LYS 150 HB2 -0.05 -0.05 0.02 -0.04 1.87 1.75 3hqkP1 LYS 150 HB3 -0.10 0.05 0.09 -0.04 1.79 1.79 3hqkP1 LYS 150 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.33 3hqkP1 LYS 150 HG3 -0.08 -0.12 0.13 -0.04 1.46 1.35 3hqkP1 LYS 150 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3hqkP1 LYS 150 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 3hqkP1 LYS 150 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3hqkP1 LYS 150 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 3hqkP1 GLY 151 H -0.20 0.06 0.03 -0.55 8.43 7.77 3hqkP1 GLY 151 HA2 -0.12 -0.06 0.27 -0.51 4.01 3.59 3hqkP1 GLY 151 HA3 -0.08 0.07 0.25 -0.51 4.01 3.73 3hqkP1 TYR 152 H -0.21 0.15 0.07 -0.55 8.29 7.75 3hqkP1 TYR 152 HA -0.05 0.07 0.07 -0.75 4.56 3.90 3hqkP1 TYR 152 HB2 -0.23 -0.01 -0.06 -0.04 3.06 2.72 3hqkP1 TYR 152 HB3 -0.20 0.25 -0.25 -0.04 2.98 2.74 3hqkP1 TYR 152 HD2 -0.03 -0.08 -0.54 -0.04 7.15 6.46 3hqkP1 TYR 152 HE2 0.17 -0.09 -0.19 -0.04 6.85 6.71 3hqkP1 PHE 153 H 0.20 0.12 0.12 -0.55 8.34 8.23 3hqkP1 PHE 153 HA -0.21 0.07 0.92 -0.75 4.62 4.64 3hqkP1 PHE 153 HB2 -0.11 0.16 -0.06 -0.04 3.15 3.11 3hqkP1 PHE 153 HB3 -0.04 0.29 -0.07 -0.04 3.06 3.19 3hqkP1 PHE 153 HD2 -0.26 0.09 -0.34 -0.04 7.28 6.73 3hqkP1 PHE 153 HE2 -0.11 0.01 -0.12 -0.04 7.38 7.12 3hqkP1 PHE 153 HZ -0.02 -0.09 -0.01 -0.04 7.32 7.15 3hqkP1 PRO 154 HA -0.14 0.08 0.74 -0.51 4.44 4.61 3hqkP1 PRO 154 HB2 0.09 -0.00 0.13 -0.04 2.28 2.45 3hqkP1 PRO 154 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 3hqkP1 PRO 154 HG2 0.48 0.15 0.18 -0.04 2.03 2.81 3hqkP1 PRO 154 HG3 0.15 -0.06 0.18 -0.04 2.03 2.27 3hqkP1 PRO 154 HD2 0.06 0.20 0.13 -0.04 3.68 4.03 3hqkP1 PRO 154 HD3 0.14 -0.37 0.36 -0.04 3.65 3.73 3hqkP1 GLU 155 H -0.04 0.05 0.03 -0.55 8.60 8.09 3hqkP1 GLU 155 HA 0.43 0.00 -0.20 -0.75 4.29 3.77 3hqkP1 GLU 155 HB2 0.08 -0.06 0.07 -0.04 2.09 2.15 3hqkP1 GLU 155 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 3hqkP1 GLU 155 HG2 -0.32 -0.02 -0.06 -0.04 2.34 1.90 3hqkP1 GLU 155 HG3 -0.16 -0.00 -0.08 -0.04 2.34 2.06 3hqkP1 PRO 156 HA -0.06 0.02 0.53 -0.51 4.44 4.42 3hqkP1 PRO 156 HB2 -0.10 0.04 0.08 -0.04 2.28 2.26 3hqkP1 PRO 156 HB3 -0.07 0.03 0.11 -0.04 2.02 2.06 3hqkP1 PRO 156 HG2 -0.09 0.08 0.14 -0.04 2.03 2.12 3hqkP1 PRO 156 HG3 -0.06 0.00 0.09 -0.04 2.03 2.02 3hqkP1 PRO 156 HD2 -0.11 0.10 -0.14 -0.04 3.68 3.49 3hqkP1 PRO 156 HD3 -0.05 -0.07 0.11 -0.04 3.65 3.59 3hqkP1 VAL 157 H -0.04 0.08 0.25 -0.55 8.24 7.98 3hqkP1 VAL 157 HA -0.06 0.23 0.90 -0.75 4.13 4.45 3hqkP1 VAL 157 HB 0.03 -0.00 0.05 -0.04 2.12 2.16 3hqkP1 VAL 157 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.94 3hqkP1 VAL 157 HG23 -0.32 0.03 -0.18 -0.04 0.95 0.43 3hqkP1 THR 158 H -0.02 0.05 0.09 -0.55 8.28 7.85 3hqkP1 THR 158 HA -0.02 0.11 0.62 -0.75 4.39 4.34 3hqkP1 THR 158 HB -0.04 -0.12 0.24 -0.04 4.32 4.36 3hqkP1 THR 158 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 3hqkP1 VAL 159 H -0.02 0.11 0.05 -0.55 8.24 7.83 3hqkP1 VAL 159 HA -0.17 0.03 0.36 -0.75 4.13 3.59 3hqkP1 VAL 159 HB -0.01 0.02 0.01 -0.04 2.12 2.09 3hqkP1 VAL 159 HG13 -0.35 -0.00 -0.22 -0.04 0.97 0.36 3hqkP1 VAL 159 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 3hqkP1 THR 160 H -0.46 0.08 -0.05 -0.55 8.28 7.29 3hqkP1 THR 160 HA -0.11 0.12 0.64 -0.75 4.39 4.29 3hqkP1 THR 160 HB -0.11 -0.06 0.08 -0.04 4.32 4.19 3hqkP1 THR 160 HG23 0.00 -0.06 -0.12 -0.04 1.22 1.00 3hqkP1 TRP 161 H 0.17 0.31 0.12 -0.55 7.97 8.02 3hqkP1 TRP 161 HA 0.01 0.30 0.89 -0.75 4.62 5.06 3hqkP1 TRP 161 HB2 0.01 0.30 0.26 -0.04 3.23 3.76 3hqkP1 TRP 161 HB3 0.00 -0.02 0.04 -0.04 3.23 3.22 3hqkP1 TRP 161 HD1 0.02 0.06 -0.04 -0.04 7.22 7.22 3hqkP1 TRP 161 HE1 0.03 -0.01 -0.21 -0.04 10.20 9.97 3hqkP1 TRP 161 HE3 -0.02 0.01 -0.36 -0.04 7.59 7.17 3hqkP1 TRP 161 HZ2 -0.00 -0.01 -0.49 -0.04 7.44 6.89 3hqkP1 TRP 161 HZ3 -0.06 0.03 -0.29 -0.04 7.13 6.77 3hqkP1 TRP 161 HH2 -0.05 0.08 -0.77 -0.04 7.19 6.41 3hqkP1 ASN 162 H 0.07 0.59 0.40 -0.55 8.53 9.05 3hqkP1 ASN 162 HA 0.07 0.10 0.38 -0.75 4.76 4.56 3hqkP1 ASN 162 HB2 0.13 -0.04 0.09 -0.04 2.88 3.02 3hqkP1 ASN 162 HB3 0.08 0.05 0.20 -0.04 2.79 3.08 3hqkP1 ASN 162 HD21 0.12 0.03 -0.05 -0.04 7.03 7.09 3hqkP1 ASN 162 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.74 3hqkP1 SER 163 H 0.00 0.15 -0.12 -0.55 8.46 7.95 3hqkP1 SER 163 HA 0.00 0.06 0.22 -0.75 4.49 4.02 3hqkP1 SER 163 HB2 0.02 0.12 0.02 -0.04 3.95 4.07 3hqkP1 SER 163 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 3hqkP1 GLY 164 H 0.06 -0.02 -0.70 -0.55 8.43 7.22 3hqkP1 GLY 164 HA2 0.08 0.02 0.14 -0.51 4.01 3.73 3hqkP1 GLY 164 HA3 0.04 0.05 0.20 -0.51 4.01 3.78 3hqkP1 SER 165 H 0.09 0.05 0.03 -0.55 8.46 8.08 3hqkP1 SER 165 HA 0.05 0.14 0.80 -0.75 4.49 4.72 3hqkP1 SER 165 HB2 0.06 -0.05 -0.04 -0.04 3.95 3.88 3hqkP1 SER 165 HB3 0.04 -0.06 0.09 -0.04 3.93 3.96 3hqkP1 LEU 166 H 0.11 0.24 0.19 -0.55 8.37 8.37 3hqkP1 LEU 166 HA 0.06 0.07 0.77 -0.75 4.35 4.50 3hqkP1 LEU 166 HB2 0.12 -0.03 0.07 -0.04 1.64 1.76 3hqkP1 LEU 166 HB3 0.24 0.20 0.22 -0.04 1.64 2.26 3hqkP1 LEU 166 HG 0.02 0.06 -0.09 -0.04 1.64 1.59 3hqkP1 LEU 166 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 3hqkP1 LEU 166 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 3hqkP1 SER 167 H 0.05 0.13 -0.12 -0.55 8.46 7.97 3hqkP1 SER 167 HA 0.11 0.18 0.80 -0.75 4.49 4.82 3hqkP1 SER 167 HB2 0.05 0.00 -0.04 -0.04 3.95 3.92 3hqkP1 SER 167 HB3 0.06 0.06 -0.21 -0.04 3.93 3.80 3hqkP1 SER 168 H 0.03 -0.05 0.10 -0.55 8.46 7.99 3hqkP1 SER 168 HA 0.02 0.13 0.60 -0.75 4.49 4.48 3hqkP1 SER 168 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 3hqkP1 SER 168 HB3 -0.00 -0.04 0.15 -0.04 3.93 4.00 3hqkP1 GLY 169 H 0.01 0.11 0.13 -0.55 8.43 8.14 3hqkP1 GLY 169 HA2 -0.03 0.01 0.29 -0.51 4.01 3.76 3hqkP1 GLY 169 HA3 -0.10 0.01 0.30 -0.51 4.01 3.71 3hqkP1 VAL 170 H 0.04 0.16 -0.67 -0.55 8.24 7.23 3hqkP1 VAL 170 HA -0.13 0.35 1.31 -0.75 4.13 4.90 3hqkP1 VAL 170 HB -0.12 -0.00 -0.03 -0.04 2.12 1.93 3hqkP1 VAL 170 HG13 0.16 0.03 -0.01 -0.04 0.97 1.10 3hqkP1 VAL 170 HG23 0.34 0.08 -0.09 -0.04 0.95 1.24 3hqkP1 HIS 171 H 0.10 0.36 0.15 -0.55 8.41 8.48 3hqkP1 HIS 171 HA -0.02 0.14 0.82 -0.75 4.63 4.82 3hqkP1 HIS 171 HB2 0.14 -0.05 0.05 -0.04 3.26 3.36 3hqkP1 HIS 171 HB3 -0.15 0.03 -0.06 -0.04 3.20 2.97 3hqkP1 HIS 171 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.82 3hqkP1 HIS 171 HE1 -0.03 -0.05 -0.17 -0.04 7.75 7.46 3hqkP1 THR 172 H 0.06 0.23 0.09 -0.55 8.28 8.11 3hqkP1 THR 172 HA 0.38 0.13 1.05 -0.75 4.39 5.20 3hqkP1 THR 172 HB 0.10 -0.01 0.06 -0.04 4.32 4.43 3hqkP1 THR 172 HG23 0.15 0.04 -0.01 -0.04 1.22 1.37 3hqkP1 PHE 173 H 0.60 0.38 0.05 -0.55 8.34 8.82 3hqkP1 PHE 173 HA 0.03 0.20 0.91 -0.75 4.62 5.01 3hqkP1 PHE 173 HB2 0.04 -0.20 0.09 -0.04 3.15 3.05 3hqkP1 PHE 173 HB3 0.03 0.13 0.04 -0.04 3.06 3.21 3hqkP1 PHE 173 HD2 0.06 0.01 -0.17 -0.04 7.28 7.13 3hqkP1 PHE 173 HE2 0.07 0.03 -0.15 -0.04 7.38 7.29 3hqkP1 PHE 173 HZ 0.08 -0.01 -0.12 -0.04 7.32 7.22 3hqkP1 PRO 174 HA 0.02 0.02 0.43 -0.51 4.44 4.41 3hqkP1 PRO 174 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 3hqkP1 PRO 174 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 3hqkP1 PRO 174 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 3hqkP1 PRO 174 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 3hqkP1 PRO 174 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 3hqkP1 PRO 174 HD3 -0.08 0.19 0.28 -0.04 3.65 4.00 3hqkP1 ALA 175 H -0.01 0.06 0.14 -0.55 8.40 8.05 3hqkP1 ALA 175 HA 0.04 0.19 0.40 -0.75 4.34 4.21 3hqkP1 ALA 175 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 3hqkP1 VAL 176 H 0.04 0.56 0.40 -0.55 8.24 8.69 3hqkP1 VAL 176 HA 0.05 0.15 0.87 -0.75 4.13 4.45 3hqkP1 VAL 176 HB 0.04 0.01 0.14 -0.04 2.12 2.26 3hqkP1 VAL 176 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 3hqkP1 VAL 176 HG23 0.05 0.05 -0.09 -0.04 0.95 0.92 3hqkP1 LEU 177 H 0.11 0.26 0.15 -0.55 8.37 8.35 3hqkP1 LEU 177 HA 0.10 0.36 1.06 -0.75 4.35 5.12 3hqkP1 LEU 177 HB2 0.13 -0.20 -0.26 -0.04 1.64 1.27 3hqkP1 LEU 177 HB3 0.61 0.04 -0.43 -0.04 1.64 1.83 3hqkP1 LEU 177 HG 0.14 -0.03 -0.24 -0.04 1.64 1.48 3hqkP1 LEU 177 HD13 0.41 -0.00 -0.13 -0.04 0.93 1.16 3hqkP1 LEU 177 HD23 0.19 0.02 0.06 -0.04 0.89 1.11 3hqkP1 GLN 178 H 0.03 0.13 0.21 -0.55 8.47 8.29 3hqkP1 GLN 178 HA 0.03 0.21 0.75 -0.75 4.36 4.59 3hqkP1 GLN 178 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 3hqkP1 GLN 178 HB3 0.01 0.01 -0.05 -0.04 2.02 1.96 3hqkP1 GLN 178 HG2 -0.01 0.05 -0.19 -0.04 2.40 2.21 3hqkP1 GLN 178 HG3 -0.00 0.02 -0.03 -0.04 2.39 2.34 3hqkP1 GLN 178 HE21 -0.03 0.01 0.04 -0.04 6.97 6.96 3hqkP1 GLN 178 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 3hqkP1 SER 179 H -0.00 -0.10 0.01 -0.55 8.46 7.82 3hqkP1 SER 179 HA -0.03 0.15 0.59 -0.75 4.49 4.44 3hqkP1 SER 179 HB2 -0.02 0.14 -0.01 -0.04 3.95 4.02 3hqkP1 SER 179 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.80 3hqkP1 ASP 180 H -0.04 0.19 -0.03 -0.55 8.40 7.97 3hqkP1 ASP 180 HA -0.14 0.02 0.26 -0.75 4.63 4.03 3hqkP1 ASP 180 HB2 -0.22 0.14 -0.19 -0.04 2.71 2.40 3hqkP1 ASP 180 HB3 -0.59 0.01 0.18 -0.04 2.70 2.25 3hqkP1 LEU 181 H -0.02 -0.24 -0.55 -0.55 8.37 7.01 3hqkP1 LEU 181 HA -0.03 0.33 0.42 -0.75 4.35 4.31 3hqkP1 LEU 181 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.51 3hqkP1 LEU 181 HB3 -0.08 -0.14 -0.02 -0.04 1.64 1.36 3hqkP1 LEU 181 HG 0.00 0.10 -0.05 -0.04 1.64 1.65 3hqkP1 LEU 181 HD13 -0.07 0.02 -0.21 -0.04 0.93 0.63 3hqkP1 LEU 181 HD23 -0.04 -0.06 -0.11 -0.04 0.89 0.65 3hqkP1 TYR 182 H -0.09 0.78 0.23 -0.55 8.29 8.65 3hqkP1 TYR 182 HA -0.03 0.15 0.45 -0.75 4.56 4.37 3hqkP1 TYR 182 HB2 0.28 0.06 -0.04 -0.04 3.06 3.32 3hqkP1 TYR 182 HB3 0.11 -0.02 -0.14 -0.04 2.98 2.88 3hqkP1 TYR 182 HD2 0.16 0.03 -0.36 -0.04 7.15 6.94 3hqkP1 TYR 182 HE2 -0.04 -0.06 -0.13 -0.04 6.85 6.58 3hqkP1 THR 183 H -0.01 0.78 0.50 -0.55 8.28 9.00 3hqkP1 THR 183 HA -0.29 0.26 1.02 -0.75 4.39 4.62 3hqkP1 THR 183 HB -0.11 -0.12 0.07 -0.04 4.32 4.13 3hqkP1 THR 183 HG23 -0.02 0.03 0.07 -0.04 1.22 1.26 3hqkP1 LEU 184 H -0.08 0.62 0.28 -0.55 8.37 8.65 3hqkP1 LEU 184 HA 0.04 0.16 0.99 -0.75 4.35 4.78 3hqkP1 LEU 184 HB2 0.10 -0.05 -0.27 -0.04 1.64 1.38 3hqkP1 LEU 184 HB3 0.11 -0.01 -0.00 -0.04 1.64 1.70 3hqkP1 LEU 184 HG 0.12 0.12 -0.07 -0.04 1.64 1.77 3hqkP1 LEU 184 HD13 0.10 -0.06 -0.02 -0.04 0.93 0.91 3hqkP1 LEU 184 HD23 0.09 -0.06 -0.18 -0.04 0.89 0.70 3hqkP1 SER 185 H 0.06 0.15 0.15 -0.55 8.46 8.28 3hqkP1 SER 185 HA -0.01 0.14 0.77 -0.75 4.49 4.63 3hqkP1 SER 185 HB2 -0.58 -0.02 0.02 -0.04 3.95 3.32 3hqkP1 SER 185 HB3 -0.25 0.00 0.11 -0.04 3.93 3.75 3hqkP1 SER 186 H 0.08 0.32 0.36 -0.55 8.46 8.68 3hqkP1 SER 186 HA 0.42 0.10 0.34 -0.75 4.49 4.59 3hqkP1 SER 186 HB2 0.27 0.11 0.43 -0.04 3.95 4.72 3hqkP1 SER 186 HB3 0.26 -0.01 -0.07 -0.04 3.93 4.07 3hqkP1 SER 187 H 0.32 0.48 0.32 -0.55 8.46 9.03 3hqkP1 SER 187 HA -0.10 0.17 0.96 -0.75 4.49 4.77 3hqkP1 SER 187 HB2 -0.13 0.02 -0.02 -0.04 3.95 3.78 3hqkP1 SER 187 HB3 0.05 -0.04 -0.23 -0.04 3.93 3.67 3hqkP1 VAL 188 H -0.50 0.47 0.31 -0.55 8.24 7.98 3hqkP1 VAL 188 HA -0.45 0.37 0.69 -0.75 4.13 3.99 3hqkP1 VAL 188 HB -1.86 0.00 -0.24 -0.04 2.12 -0.02 3hqkP1 VAL 188 HG13 -1.13 0.02 -0.12 -0.04 0.97 -0.30 3hqkP1 VAL 188 HG23 -0.41 0.03 -0.12 -0.04 0.95 0.41 3hqkP1 THR 189 H -0.26 0.26 0.15 -0.55 8.28 7.88 3hqkP1 THR 189 HA -0.21 0.31 1.03 -0.75 4.39 4.77 3hqkP1 THR 189 HB -0.18 0.04 0.08 -0.04 4.32 4.22 3hqkP1 THR 189 HG23 -0.08 -0.04 -0.23 -0.04 1.22 0.83 3hqkP1 VAL 190 H -0.09 0.40 0.32 -0.55 8.24 8.32 3hqkP1 VAL 190 HA -0.03 0.10 0.63 -0.75 4.13 4.07 3hqkP1 VAL 190 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 3hqkP1 VAL 190 HG13 -0.07 -0.02 -0.31 -0.04 0.97 0.53 3hqkP1 VAL 190 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 3hqkP1 PRO 191 HA 0.01 0.19 0.65 -0.51 4.44 4.79 3hqkP1 PRO 191 HB2 0.03 -0.17 0.09 -0.04 2.28 2.18 3hqkP1 PRO 191 HB3 0.02 0.12 0.21 -0.04 2.02 2.32 3hqkP1 PRO 191 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 3hqkP1 PRO 191 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 3hqkP1 PRO 191 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 3hqkP1 PRO 191 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 3hqkP1 SER 192 H 0.03 0.46 0.10 -0.55 8.46 8.52 3hqkP1 SER 192 HA 0.12 0.08 0.30 -0.75 4.49 4.23 3hqkP1 SER 192 HB2 0.06 -0.10 0.03 -0.04 3.95 3.90 3hqkP1 SER 192 HB3 0.05 0.20 -0.02 -0.04 3.93 4.12 3hqkP1 SER 193 H 0.03 0.07 -0.15 -0.55 8.46 7.87 3hqkP1 SER 193 HA 0.00 0.10 0.41 -0.75 4.49 4.25 3hqkP1 SER 193 HB2 0.01 0.05 -0.01 -0.04 3.95 3.95 3hqkP1 SER 193 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 3hqkP1 THR 194 H 0.06 0.11 -0.29 -0.55 8.28 7.60 3hqkP1 THR 194 HA 0.04 0.07 0.46 -0.75 4.39 4.21 3hqkP1 THR 194 HB 0.07 0.08 0.06 -0.04 4.32 4.50 3hqkP1 THR 194 HG23 0.07 0.00 -0.08 -0.04 1.22 1.17 3hqkP1 TRP 195 H 0.24 0.25 -0.20 -0.55 7.97 7.72 3hqkP1 TRP 195 HA 0.00 -0.02 0.23 -0.75 4.62 4.07 3hqkP1 TRP 195 HB2 -0.03 -0.07 0.02 -0.04 3.23 3.12 3hqkP1 TRP 195 HB3 -0.01 0.04 0.12 -0.04 3.23 3.34 3hqkP1 TRP 195 HD1 0.02 -0.07 -0.01 -0.04 7.22 7.13 3hqkP1 TRP 195 HE1 0.04 0.50 0.09 -0.04 10.20 10.78 3hqkP1 TRP 195 HE3 -0.01 -0.05 -0.01 -0.04 7.59 7.48 3hqkP1 TRP 195 HZ2 0.03 -0.11 -0.29 -0.04 7.44 7.03 3hqkP1 TRP 195 HZ3 -0.00 -0.06 0.05 -0.04 7.13 7.07 3hqkP1 TRP 195 HH2 0.01 -0.09 -0.09 -0.04 7.19 6.98 3hqkP1 PRO 196 HA -1.05 0.01 0.41 -0.51 4.44 3.30 3hqkP1 PRO 196 HB2 -0.20 0.01 0.07 -0.04 2.28 2.12 3hqkP1 PRO 196 HB3 -0.37 -0.04 0.08 -0.04 2.02 1.64 3hqkP1 PRO 196 HG2 -0.11 0.04 0.10 -0.04 2.03 2.01 3hqkP1 PRO 196 HG3 -0.47 -0.07 0.10 -0.04 2.03 1.55 3hqkP1 PRO 196 HD2 0.10 0.39 0.08 -0.04 3.68 4.21 3hqkP1 PRO 196 HD3 0.36 -0.01 0.14 -0.04 3.65 4.10 3hqkP1 SER 197 H -0.09 0.20 -0.40 -0.55 8.46 7.63 3hqkP1 SER 197 HA -0.08 -0.06 0.29 -0.75 4.49 3.89 3hqkP1 SER 197 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 3hqkP1 SER 197 HB3 -0.02 -0.11 0.03 -0.04 3.93 3.79 3hqkP1 GLU 198 H 0.04 0.70 0.13 -0.55 8.60 8.92 3hqkP1 GLU 198 HA 0.04 0.10 0.83 -0.75 4.29 4.51 3hqkP1 GLU 198 HB2 0.09 0.16 0.10 -0.04 2.09 2.40 3hqkP1 GLU 198 HB3 0.09 -0.15 0.02 -0.04 1.99 1.91 3hqkP1 GLU 198 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 3hqkP1 GLU 198 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 3hqkP1 THR 199 H 0.09 0.08 0.06 -0.55 8.28 7.95 3hqkP1 THR 199 HA 0.17 0.33 0.80 -0.75 4.39 4.94 3hqkP1 THR 199 HB 0.10 -0.02 0.05 -0.04 4.32 4.41 3hqkP1 THR 199 HG23 0.06 0.02 -0.06 -0.04 1.22 1.19 3hqkP1 VAL 200 H 0.29 0.37 -0.19 -0.55 8.24 8.16 3hqkP1 VAL 200 HA 0.18 -0.02 0.57 -0.75 4.13 4.10 3hqkP1 VAL 200 HB 0.19 0.09 0.11 -0.04 2.12 2.48 3hqkP1 VAL 200 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 3hqkP1 VAL 200 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 3hqkP1 THR 201 H 0.19 0.13 0.28 -0.55 8.28 8.34 3hqkP1 THR 201 HA 0.17 0.12 0.98 -0.75 4.39 4.90 3hqkP1 THR 201 HB 0.10 -0.00 -0.03 -0.04 4.32 4.35 3hqkP1 THR 201 HG23 0.07 -0.01 0.07 -0.04 1.22 1.30 3hqkP1 CYS 202 H -0.05 0.50 0.15 -0.55 8.50 8.54 3hqkP1 CYS 202 HA -0.62 0.20 0.97 -0.75 4.58 4.38 3hqkP1 CYS 202 HB2 -2.06 -0.03 -0.13 -0.04 2.97 0.71 3hqkP1 CYS 202 HB3 -0.70 0.01 -0.09 -0.04 2.97 2.16 3hqkP1 ASN 203 H -0.30 0.87 0.39 -0.55 8.53 8.94 3hqkP1 ASN 203 HA -0.11 0.14 0.76 -0.75 4.76 4.79 3hqkP1 ASN 203 HB2 -0.09 0.01 0.23 -0.04 2.88 2.99 3hqkP1 ASN 203 HB3 -0.06 0.03 0.02 -0.04 2.79 2.74 3hqkP1 ASN 203 HD21 -0.00 -0.14 0.10 -0.04 7.03 6.94 3hqkP1 ASN 203 HD22 -0.03 0.14 0.05 -0.04 7.74 7.85 3hqkP1 VAL 204 H -0.13 0.31 0.26 -0.55 8.24 8.13 3hqkP1 VAL 204 HA -0.11 0.19 0.51 -0.75 4.13 3.97 3hqkP1 VAL 204 HB -0.08 0.03 0.14 -0.04 2.12 2.17 3hqkP1 VAL 204 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.61 3hqkP1 VAL 204 HG23 -0.15 -0.02 -0.14 -0.04 0.95 0.61 3hqkP1 ALA 205 H -0.04 0.25 0.14 -0.55 8.40 8.20 3hqkP1 ALA 205 HA -0.01 0.12 1.04 -0.75 4.34 4.73 3hqkP1 ALA 205 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 3hqkP1 HIS 206 H 0.05 0.46 0.19 -0.55 8.41 8.57 3hqkP1 HIS 206 HA -0.12 0.30 1.08 -0.75 4.63 5.13 3hqkP1 HIS 206 HB2 -0.13 -0.01 0.02 -0.04 3.26 3.11 3hqkP1 HIS 206 HB3 -0.07 0.06 0.28 -0.04 3.20 3.42 3hqkP1 HIS 206 HD2 -0.50 0.10 -0.06 -0.04 6.97 6.47 3hqkP1 HIS 206 HE1 -0.06 0.09 0.10 -0.04 7.75 7.83 3hqkP1 PRO 207 HA -0.15 0.08 0.45 -0.51 4.44 4.31 3hqkP1 PRO 207 HB2 -0.17 0.03 -0.02 -0.04 2.28 2.09 3hqkP1 PRO 207 HB3 -0.13 0.02 0.05 -0.04 2.02 1.92 3hqkP1 PRO 207 HG2 -0.33 -0.05 0.19 -0.04 2.03 1.79 3hqkP1 PRO 207 HG3 -0.17 0.03 0.06 -0.04 2.03 1.91 3hqkP1 PRO 207 HD2 -0.41 0.39 0.47 -0.04 3.68 4.09 3hqkP1 PRO 207 HD3 -0.16 0.15 0.13 -0.04 3.65 3.73 3hqkP1 ALA 208 H -0.84 0.23 0.02 -0.55 8.40 7.26 3hqkP1 ALA 208 HA -0.14 0.11 0.45 -0.75 4.34 4.00 3hqkP1 ALA 208 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 3hqkP1 SER 209 H -0.02 0.06 -0.16 -0.55 8.46 7.80 3hqkP1 SER 209 HA 0.13 0.06 0.37 -0.75 4.49 4.30 3hqkP1 SER 209 HB2 0.10 0.00 0.09 -0.04 3.95 4.10 3hqkP1 SER 209 HB3 0.41 0.07 0.23 -0.04 3.93 4.59 3hqkP1 SER 210 H -0.02 0.26 -0.34 -0.55 8.46 7.82 3hqkP1 SER 210 HA -0.03 0.04 0.28 -0.75 4.49 4.03 3hqkP1 SER 210 HB2 -0.01 0.06 -0.21 -0.04 3.95 3.75 3hqkP1 SER 210 HB3 0.01 0.26 0.43 -0.04 3.93 4.59 3hqkP1 THR 211 H 0.07 0.03 -0.22 -0.55 8.28 7.61 3hqkP1 THR 211 HA 0.01 0.18 0.91 -0.75 4.39 4.74 3hqkP1 THR 211 HB 0.02 0.01 -0.06 -0.04 4.32 4.25 3hqkP1 THR 211 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 3hqkP1 LYS 212 H 0.00 0.23 0.14 -0.55 8.42 8.24 3hqkP1 LYS 212 HA -0.00 0.10 1.03 -0.75 4.32 4.70 3hqkP1 LYS 212 HB2 -0.01 0.01 -0.09 -0.04 1.87 1.74 3hqkP1 LYS 212 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 3hqkP1 LYS 212 HG2 -0.02 -0.01 -0.35 -0.04 1.46 1.04 3hqkP1 LYS 212 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 3hqkP1 LYS 212 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.53 3hqkP1 LYS 212 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 3hqkP1 LYS 212 HE2 -0.02 -0.03 -0.17 -0.04 2.99 2.73 3hqkP1 LYS 212 HE3 -0.03 0.06 -0.18 -0.04 2.99 2.80 3hqkP1 VAL 213 H -0.02 0.52 0.30 -0.55 8.24 8.49 3hqkP1 VAL 213 HA -0.01 0.14 0.95 -0.75 4.13 4.46 3hqkP1 VAL 213 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 3hqkP1 VAL 213 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 3hqkP1 VAL 213 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 3hqkP1 ASP 214 H -0.01 0.16 0.04 -0.55 8.40 8.04 3hqkP1 ASP 214 HA -0.06 0.25 1.13 -0.75 4.63 5.19 3hqkP1 ASP 214 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 3hqkP1 ASP 214 HB3 -0.03 -0.00 -0.02 -0.04 2.70 2.60 3hqkP1 LYS 215 H -0.03 0.11 0.01 -0.55 8.42 7.96 3hqkP1 LYS 215 HA 0.03 0.02 0.44 -0.75 4.32 4.05 3hqkP1 LYS 215 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.81 3hqkP1 LYS 215 HB3 0.05 0.08 0.09 -0.04 1.79 1.98 3hqkP1 LYS 215 HG2 0.01 -0.09 0.01 -0.04 1.46 1.34 3hqkP1 LYS 215 HG3 0.06 0.15 -0.12 -0.04 1.46 1.50 3hqkP1 LYS 215 HD2 0.05 -0.00 0.09 -0.04 1.69 1.79 3hqkP1 LYS 215 HD3 0.03 -0.07 0.00 -0.04 1.68 1.60 3hqkP1 LYS 215 HE2 0.10 0.08 0.11 -0.04 2.99 3.24 3hqkP1 LYS 215 HE3 0.06 -0.04 0.06 -0.04 2.99 3.02 3hqkP1 LYS 216 H 0.06 0.14 0.24 -0.55 8.42 8.30 3hqkP1 LYS 216 HA 0.09 0.10 0.95 -0.75 4.32 4.71 3hqkP1 LYS 216 HB2 0.07 0.03 0.03 -0.04 1.87 1.96 3hqkP1 LYS 216 HB3 0.08 -0.04 0.06 -0.04 1.79 1.85 3hqkP1 LYS 216 HG2 0.15 0.06 -0.30 -0.04 1.46 1.33 3hqkP1 LYS 216 HG3 0.13 0.04 -0.06 -0.04 1.46 1.53 3hqkP1 LYS 216 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.61 3hqkP1 LYS 216 HD3 0.09 0.05 -0.08 -0.04 1.68 1.71 3hqkP1 LYS 216 HE2 0.08 0.03 -0.05 -0.04 2.99 3.01 3hqkP1 LYS 216 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 3hqkP1 ILE 217 H 0.19 0.43 0.20 -0.55 8.25 8.52 3hqkP1 ILE 217 HA 0.16 0.04 0.61 -0.75 4.18 4.24 3hqkP1 ILE 217 HB 0.21 -0.10 -0.03 -0.04 1.89 1.93 3hqkP1 ILE 217 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.37 3hqkP1 ILE 217 HG13 -0.08 -0.01 -0.15 -0.04 1.21 0.94 3hqkP1 ILE 217 HG23 0.08 0.28 0.11 -0.04 0.93 1.36 3hqkP1 ILE 217 HD13 0.10 0.02 -0.03 -0.04 0.88 0.93 3hqkP1 VAL 218 H 0.22 0.22 0.19 -0.55 8.24 8.31 3hqkP1 VAL 218 HA 0.37 0.27 0.81 -0.75 4.13 4.83 3hqkP1 VAL 218 HB 0.13 -0.01 0.00 -0.04 2.12 2.20 3hqkP1 VAL 218 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.83 3hqkP1 VAL 218 HG23 0.13 0.01 -0.38 -0.04 0.95 0.67 3hqkP1 PRO 219 HA 0.29 0.10 0.15 -0.51 4.44 4.47 3hqkP1 PRO 219 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 3hqkP1 PRO 219 HB3 0.04 0.01 0.02 -0.04 2.02 2.05 3hqkP1 PRO 219 HG2 -0.07 0.03 0.06 -0.04 2.03 2.01 3hqkP1 PRO 219 HG3 -0.31 0.05 0.06 -0.04 2.03 1.79 3hqkP1 PRO 219 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 3hqkP1 PRO 219 HD3 -0.14 0.20 0.14 -0.04 3.65 3.81