============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 1 0.900 30.684 45.471 -10.424 -99.200 -91.000 TYR 12 0.840 12.195 21.567 -26.947 -99.200 -91.000 TRP 17 1.040 16.570 20.953 -21.328 -99.200 -91.000 TRP6 17 1.020 18.623 21.317 -22.441 -99.200 -91.000 TYR 21 0.840 14.026 34.242 -28.071 -99.200 -91.000 PHE 31 1.000 24.835 29.498 -24.763 -99.200 -91.000 TYR 33 0.840 31.306 36.667 -21.242 -99.200 -91.000 TRP 36 1.040 24.434 33.213 -18.260 -99.200 -91.000 TRP6 36 1.020 22.996 31.978 -19.677 -99.200 -91.000 PHE 37 1.000 24.773 37.999 -11.401 -99.200 -91.000 TRP 44 1.040 21.210 42.661 -12.255 -99.200 -91.000 TRP6 44 1.020 20.290 41.813 -14.262 -99.200 -91.000 TRP 52 1.040 25.416 25.896 -24.649 -99.200 -91.000 TRP6 52 1.020 25.648 26.357 -26.956 -99.200 -91.000 TYR 54 0.840 22.741 26.225 -32.284 -99.200 -91.000 HIS 55 0.900 13.635 22.007 -31.029 -99.200 -91.000 HIS 57 0.900 18.038 26.235 -38.970 -99.200 -91.000 PHE 87 1.000 37.700 38.149 -15.055 -99.200 -91.000 TYR 95 0.840 43.335 38.110 -16.620 -99.200 -91.000 TYR 96 0.840 46.122 35.402 -26.685 -99.200 -91.000 TRP 97 1.040 51.359 34.659 -20.720 -99.200 -91.000 TRP6 97 1.020 52.930 34.534 -18.951 -99.200 -91.000 HIS 98 0.900 44.706 33.086 -17.512 -99.200 -91.000 TYR 111 0.840 59.017 15.231 -32.620 -99.200 -91.000 PHE 135 1.000 64.508 13.465 -32.128 -99.200 -91.000 PHE 144 1.000 54.535 33.284 -25.304 -99.200 -91.000 TYR 146 0.840 54.176 35.803 -29.706 -99.200 -91.000 TRP 164 1.040 62.891 24.078 -28.523 -99.200 -91.000 TRP6 164 1.020 64.388 25.804 -27.916 -99.200 -91.000 PHE 168 1.000 73.808 16.308 -32.085 -99.200 -91.000 HIS 171 0.900 66.383 14.968 -42.892 -99.200 -91.000 HIS 172 0.900 67.649 20.376 -38.325 -99.200 -91.000 HIS 173 0.900 62.491 23.425 -42.928 -99.200 -91.000 HIS 174 0.900 65.809 16.213 -48.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9nA1 HIS 8 HA -0.09 -0.11 0.13 -0.75 4.63 3.81 3h9nA1 HIS 8 HB2 -0.07 0.04 0.08 -0.04 3.26 3.27 3h9nA1 HIS 8 HB3 -0.14 -0.20 0.15 -0.04 3.20 2.97 3h9nA1 HIS 8 HD2 -0.10 -0.00 -0.00 -0.04 6.97 6.82 3h9nA1 HIS 8 HE1 -0.05 0.01 0.00 -0.04 7.75 7.67 3h9nA1 ILE 9 H -0.03 0.06 0.03 -0.55 8.25 7.76 3h9nA1 ILE 9 HA -0.23 0.24 0.35 -0.75 4.18 3.78 3h9nA1 ILE 9 HB -0.30 -0.00 -0.01 -0.04 1.89 1.54 3h9nA1 ILE 9 HG12 -0.57 -0.01 -0.27 -0.04 1.49 0.59 3h9nA1 ILE 9 HG13 -0.36 -0.03 -0.01 -0.04 1.21 0.77 3h9nA1 ILE 9 HG23 -1.22 -0.02 -0.33 -0.04 0.93 -0.68 3h9nA1 ILE 9 HD13 -1.45 0.00 -0.14 -0.04 0.88 -0.75 3h9nA1 GLU 10 H -0.21 0.38 0.35 -0.55 8.60 8.57 3h9nA1 GLU 10 HA -0.00 0.13 0.91 -0.75 4.29 4.57 3h9nA1 GLU 10 HB2 -0.12 -0.04 0.07 -0.04 2.09 1.96 3h9nA1 GLU 10 HB3 -0.05 0.02 0.06 -0.04 1.99 1.97 3h9nA1 GLU 10 HG2 -0.03 0.07 -0.19 -0.04 2.34 2.15 3h9nA1 GLU 10 HG3 -0.08 0.18 -0.20 -0.04 2.34 2.20 3h9nA1 VAL 11 H 0.05 0.13 0.15 -0.55 8.24 8.02 3h9nA1 VAL 11 HA 0.01 0.18 0.56 -0.75 4.13 4.12 3h9nA1 VAL 11 HB 0.03 0.00 0.15 -0.04 2.12 2.26 3h9nA1 VAL 11 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 3h9nA1 VAL 11 HG23 0.21 0.00 0.03 -0.04 0.95 1.16 3h9nA1 VAL 12 H -0.14 0.51 0.48 -0.55 8.24 8.53 3h9nA1 VAL 12 HA -0.11 0.18 0.81 -0.75 4.13 4.26 3h9nA1 VAL 12 HB -0.19 -0.15 0.13 -0.04 2.12 1.87 3h9nA1 VAL 12 HG13 -0.18 0.06 -0.20 -0.04 0.97 0.61 3h9nA1 VAL 12 HG23 -0.35 0.02 -0.15 -0.04 0.95 0.43 3h9nA1 GLY 13 H -0.12 0.25 0.38 -0.55 8.43 8.40 3h9nA1 GLY 13 HA2 -0.09 0.01 0.71 -0.51 4.01 4.12 3h9nA1 GLY 13 HA3 -0.24 0.03 0.54 -0.51 4.01 3.83 3h9nA1 LYS 14 H -0.07 0.35 0.31 -0.55 8.42 8.46 3h9nA1 LYS 14 HA 0.00 0.22 0.74 -0.75 4.32 4.53 3h9nA1 LYS 14 HB2 0.04 -0.01 -0.40 -0.04 1.87 1.47 3h9nA1 LYS 14 HB3 0.15 -0.05 -0.02 -0.04 1.79 1.84 3h9nA1 LYS 14 HG2 0.10 0.10 -0.14 -0.04 1.46 1.47 3h9nA1 LYS 14 HG3 0.05 0.02 -0.25 -0.04 1.46 1.23 3h9nA1 LYS 14 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 3h9nA1 LYS 14 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.55 3h9nA1 LYS 14 HE2 0.02 0.07 -0.05 -0.04 2.99 2.99 3h9nA1 LYS 14 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3h9nA1 LEU 15 H 0.04 0.54 0.26 -0.55 8.37 8.66 3h9nA1 LEU 15 HA -0.01 0.09 0.72 -0.75 4.35 4.40 3h9nA1 LEU 15 HB2 0.06 0.02 0.18 -0.04 1.64 1.86 3h9nA1 LEU 15 HB3 0.06 0.08 -0.00 -0.04 1.64 1.74 3h9nA1 LEU 15 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 3h9nA1 LEU 15 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 3h9nA1 LEU 15 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.88 3h9nA1 GLY 16 H -0.01 0.66 0.05 -0.55 8.43 8.58 3h9nA1 GLY 16 HA2 0.23 0.19 0.87 -0.51 4.01 4.78 3h9nA1 GLY 16 HA3 0.14 -0.05 0.25 -0.51 4.01 3.84 3h9nA1 SER 17 H 0.17 0.10 0.13 -0.55 8.46 8.31 3h9nA1 SER 17 HA 0.10 0.11 0.53 -0.75 4.49 4.48 3h9nA1 SER 17 HB2 0.12 0.00 0.12 -0.04 3.95 4.15 3h9nA1 SER 17 HB3 0.14 -0.02 0.08 -0.04 3.93 4.08 3h9nA1 THR 18 H 0.09 0.10 0.18 -0.55 8.28 8.09 3h9nA1 THR 18 HA 0.14 0.13 0.57 -0.75 4.39 4.47 3h9nA1 THR 18 HB 0.08 -0.00 0.05 -0.04 4.32 4.40 3h9nA1 THR 18 HG23 0.05 -0.02 0.04 -0.04 1.22 1.25 3h9nA1 TYR 19 H 0.25 0.79 0.24 -0.55 8.29 9.02 3h9nA1 TYR 19 HA 0.02 0.14 0.84 -0.75 4.56 4.81 3h9nA1 TYR 19 HB2 0.03 0.03 -0.13 -0.04 3.06 2.95 3h9nA1 TYR 19 HB3 0.08 -0.05 -0.22 -0.04 2.98 2.75 3h9nA1 TYR 19 HD2 -0.14 -0.01 -0.21 -0.04 7.15 6.75 3h9nA1 TYR 19 HE2 -0.43 0.01 -0.05 -0.04 6.85 6.34 3h9nA1 GLY 20 H -0.93 0.12 0.09 -0.55 8.43 7.17 3h9nA1 GLY 20 HA2 -0.36 0.07 0.33 -0.51 4.01 3.54 3h9nA1 GLY 20 HA3 -0.13 -0.01 0.42 -0.51 4.01 3.78 3h9nA1 ILE 21 H -0.01 0.09 0.21 -0.55 8.25 7.99 3h9nA1 ILE 21 HA 0.02 0.18 0.88 -0.75 4.18 4.51 3h9nA1 ILE 21 HB -0.02 0.04 -0.05 -0.04 1.89 1.81 3h9nA1 ILE 21 HG12 0.02 -0.01 0.20 -0.04 1.49 1.66 3h9nA1 ILE 21 HG13 0.01 -0.02 0.16 -0.04 1.21 1.31 3h9nA1 ILE 21 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 3h9nA1 ILE 21 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 3h9nA1 ARG 22 H 0.13 0.03 0.10 -0.55 8.46 8.16 3h9nA1 ARG 22 HA 0.10 0.36 0.91 -0.75 4.34 4.96 3h9nA1 ARG 22 HB2 0.27 -0.05 0.08 -0.04 1.90 2.15 3h9nA1 ARG 22 HB3 0.19 0.11 0.17 -0.04 1.80 2.23 3h9nA1 ARG 22 HG2 0.07 0.11 -0.03 -0.04 1.67 1.79 3h9nA1 ARG 22 HG3 0.07 -0.16 -0.06 -0.04 1.67 1.48 3h9nA1 ARG 22 HD2 0.10 0.06 0.03 -0.04 3.22 3.37 3h9nA1 ARG 22 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 3h9nA1 GLY 23 H 0.16 0.12 -0.48 -0.55 8.43 7.68 3h9nA1 GLY 23 HA2 0.08 -0.03 -0.03 -0.51 4.01 3.52 3h9nA1 GLY 23 HA3 0.05 0.34 0.59 -0.51 4.01 4.47 3h9nA1 TRP 24 H 0.59 -0.05 -0.21 -0.55 7.97 7.75 3h9nA1 TRP 24 HA 0.07 0.26 0.57 -0.75 4.62 4.76 3h9nA1 TRP 24 HB2 0.18 -0.02 -0.07 -0.04 3.23 3.27 3h9nA1 TRP 24 HB3 0.08 0.01 -0.08 -0.04 3.23 3.19 3h9nA1 TRP 24 HD1 0.05 -0.15 -0.18 -0.04 7.22 6.90 3h9nA1 TRP 24 HE1 0.02 0.03 -0.10 -0.04 10.20 10.11 3h9nA1 TRP 24 HE3 0.01 -0.01 -0.51 -0.04 7.59 7.04 3h9nA1 TRP 24 HZ2 -0.02 0.02 -0.13 -0.04 7.44 7.27 3h9nA1 TRP 24 HZ3 0.01 0.01 -0.22 -0.04 7.13 6.88 3h9nA1 TRP 24 HH2 -0.06 -0.01 -0.26 -0.04 7.19 6.82 3h9nA1 LEU 25 H 0.26 0.56 0.37 -0.55 8.37 9.01 3h9nA1 LEU 25 HA 0.21 0.03 0.74 -0.75 4.35 4.57 3h9nA1 LEU 25 HB2 0.10 0.12 -0.21 -0.04 1.64 1.61 3h9nA1 LEU 25 HB3 0.13 -0.01 -0.18 -0.04 1.64 1.54 3h9nA1 LEU 25 HG 0.10 -0.04 -0.06 -0.04 1.64 1.61 3h9nA1 LEU 25 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 3h9nA1 LEU 25 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.84 3h9nA1 ARG 26 H 0.10 0.61 0.15 -0.55 8.46 8.76 3h9nA1 ARG 26 HA 0.02 0.14 0.63 -0.75 4.34 4.37 3h9nA1 ARG 26 HB2 -0.04 -0.17 0.12 -0.04 1.90 1.77 3h9nA1 ARG 26 HB3 -0.23 0.07 0.18 -0.04 1.80 1.77 3h9nA1 ARG 26 HG2 0.07 0.07 0.01 -0.04 1.67 1.78 3h9nA1 ARG 26 HG3 0.12 -0.04 0.02 -0.04 1.67 1.72 3h9nA1 ARG 26 HD2 0.16 -0.15 0.06 -0.04 3.22 3.25 3h9nA1 ARG 26 HD3 0.17 0.04 0.02 -0.04 3.22 3.41 3h9nA1 ILE 27 H -0.28 0.45 0.31 -0.55 8.25 8.18 3h9nA1 ILE 27 HA -0.25 0.19 0.86 -0.75 4.18 4.22 3h9nA1 ILE 27 HB 0.03 0.04 -0.24 -0.04 1.89 1.67 3h9nA1 ILE 27 HG12 -0.17 -0.06 -0.20 -0.04 1.49 1.02 3h9nA1 ILE 27 HG13 -0.13 0.06 -0.08 -0.04 1.21 1.02 3h9nA1 ILE 27 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 3h9nA1 ILE 27 HD13 -0.20 -0.01 -0.16 -0.04 0.88 0.47 3h9nA1 TYR 28 H -0.10 0.57 0.24 -0.55 8.29 8.46 3h9nA1 TYR 28 HA 0.00 0.12 0.83 -0.75 4.56 4.76 3h9nA1 TYR 28 HB2 -0.01 0.00 0.11 -0.04 3.06 3.12 3h9nA1 TYR 28 HB3 -0.00 0.03 0.01 -0.04 2.98 2.98 3h9nA1 TYR 28 HD2 0.03 0.06 -0.10 -0.04 7.15 7.09 3h9nA1 TYR 28 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.79 3h9nA1 SER 29 H 0.01 0.20 0.12 -0.55 8.46 8.25 3h9nA1 SER 29 HA -0.12 0.09 1.27 -0.75 4.49 4.98 3h9nA1 SER 29 HB2 -0.17 -0.04 0.17 -0.04 3.95 3.87 3h9nA1 SER 29 HB3 -0.26 -0.04 0.06 -0.04 3.93 3.65 3h9nA1 SER 30 H -0.08 0.35 -0.11 -0.55 8.46 8.07 3h9nA1 SER 30 HA -0.01 0.13 0.42 -0.75 4.49 4.28 3h9nA1 SER 30 HB2 -0.05 -0.01 -0.18 -0.04 3.95 3.67 3h9nA1 SER 30 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 3h9nA1 THR 31 H -0.08 0.12 -0.21 -0.55 8.28 7.56 3h9nA1 THR 31 HA -0.04 0.03 0.33 -0.75 4.39 3.95 3h9nA1 THR 31 HB -0.08 0.10 0.06 -0.04 4.32 4.36 3h9nA1 THR 31 HG23 -0.07 -0.04 -0.04 -0.04 1.22 1.02 3h9nA1 GLU 32 H -0.01 0.11 0.14 -0.55 8.60 8.29 3h9nA1 GLU 32 HA 0.01 0.13 0.34 -0.75 4.29 4.01 3h9nA1 GLU 32 HB2 0.02 -0.09 0.03 -0.04 2.09 2.02 3h9nA1 GLU 32 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 3h9nA1 GLU 32 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.39 3h9nA1 GLU 32 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 3h9nA1 GLN 33 H 0.02 -0.18 -0.49 -0.55 8.47 7.28 3h9nA1 GLN 33 HA 0.03 0.30 1.09 -0.75 4.36 5.02 3h9nA1 GLN 33 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 3h9nA1 GLN 33 HB3 0.04 0.03 -0.07 -0.04 2.02 1.98 3h9nA1 GLN 33 HG2 0.05 0.09 -0.02 -0.04 2.40 2.49 3h9nA1 GLN 33 HG3 0.04 -0.38 0.09 -0.04 2.39 2.10 3h9nA1 GLN 33 HE21 0.11 0.06 -0.04 -0.04 6.97 7.05 3h9nA1 GLN 33 HE22 0.07 0.05 -0.09 -0.04 7.69 7.68 3h9nA1 ALA 34 H 0.03 -0.16 -0.03 -0.55 8.40 7.69 3h9nA1 ALA 34 HA 0.01 0.20 0.36 -0.75 4.34 4.16 3h9nA1 ALA 34 HB3 0.10 0.09 0.11 -0.04 1.41 1.67 3h9nA1 GLU 35 H 0.11 0.25 0.07 -0.55 8.60 8.48 3h9nA1 GLU 35 HA 0.05 0.12 0.44 -0.75 4.29 4.15 3h9nA1 GLU 35 HB2 0.19 0.02 0.03 -0.04 2.09 2.29 3h9nA1 GLU 35 HB3 0.23 0.06 0.08 -0.04 1.99 2.32 3h9nA1 GLU 35 HG2 0.26 0.01 -0.00 -0.04 2.34 2.57 3h9nA1 GLU 35 HG3 0.30 -0.02 0.03 -0.04 2.34 2.61 3h9nA1 SER 36 H 0.02 -0.12 -0.62 -0.55 8.46 7.19 3h9nA1 SER 36 HA 0.03 0.15 0.32 -0.75 4.49 4.24 3h9nA1 SER 36 HB2 0.05 -0.05 0.02 -0.04 3.95 3.92 3h9nA1 SER 36 HB3 0.04 -0.02 -0.08 -0.04 3.93 3.83 3h9nA1 ILE 37 H -0.21 0.30 -0.33 -0.55 8.25 7.46 3h9nA1 ILE 37 HA 0.04 0.09 0.35 -0.75 4.18 3.91 3h9nA1 ILE 37 HB -0.29 -0.02 0.09 -0.04 1.89 1.63 3h9nA1 ILE 37 HG12 -0.42 0.05 -0.07 -0.04 1.49 1.01 3h9nA1 ILE 37 HG13 -0.35 0.00 -0.01 -0.04 1.21 0.82 3h9nA1 ILE 37 HG23 -0.91 0.02 -0.14 -0.04 0.93 -0.14 3h9nA1 ILE 37 HD13 -0.75 0.02 -0.16 -0.04 0.88 -0.05 3h9nA1 PHE 38 H -0.23 0.37 -0.48 -0.55 8.34 7.44 3h9nA1 PHE 38 HA 0.06 0.13 0.49 -0.75 4.62 4.55 3h9nA1 PHE 38 HB2 -0.24 0.16 0.05 -0.04 3.15 3.08 3h9nA1 PHE 38 HB3 -0.18 -0.00 0.06 -0.04 3.06 2.90 3h9nA1 PHE 38 HD2 -0.64 0.09 0.01 -0.04 7.28 6.70 3h9nA1 PHE 38 HE2 -0.51 -0.04 -0.10 -0.04 7.38 6.69 3h9nA1 PHE 38 HZ -0.34 -0.03 -0.16 -0.04 7.32 6.75 3h9nA1 ASP 39 H -0.09 0.40 -0.39 -0.55 8.40 7.77 3h9nA1 ASP 39 HA -0.11 0.14 0.63 -0.75 4.63 4.54 3h9nA1 ASP 39 HB2 -0.70 0.06 0.04 -0.04 2.71 2.07 3h9nA1 ASP 39 HB3 -0.38 -0.01 0.14 -0.04 2.70 2.41 3h9nA1 TYR 40 H 0.12 0.25 -0.50 -0.55 8.29 7.61 3h9nA1 TYR 40 HA 0.09 0.19 1.00 -0.75 4.56 5.08 3h9nA1 TYR 40 HB2 0.19 0.03 -0.01 -0.04 3.06 3.23 3h9nA1 TYR 40 HB3 0.12 -0.00 -0.05 -0.04 2.98 3.01 3h9nA1 TYR 40 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 3h9nA1 TYR 40 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.71 3h9nA1 GLN 41 H 0.18 0.28 0.17 -0.55 8.47 8.55 3h9nA1 GLN 41 HA -0.02 0.04 0.56 -0.75 4.36 4.19 3h9nA1 GLN 41 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 3h9nA1 GLN 41 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.88 3h9nA1 GLN 41 HG2 -0.11 0.11 -0.56 -0.04 2.40 1.79 3h9nA1 GLN 41 HG3 -0.12 0.00 -0.08 -0.04 2.39 2.15 3h9nA1 GLN 41 HE21 -1.13 -0.20 0.12 -0.04 6.97 5.72 3h9nA1 GLN 41 HE22 -0.65 0.67 0.27 -0.04 7.69 7.94 3h9nA1 PRO 42 HA -0.16 0.04 0.42 -0.51 4.44 4.23 3h9nA1 PRO 42 HB2 -0.29 0.04 0.15 -0.04 2.28 2.13 3h9nA1 PRO 42 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.89 3h9nA1 PRO 42 HG2 -0.56 0.04 -0.09 -0.04 2.03 1.38 3h9nA1 PRO 42 HG3 -0.18 0.00 0.05 -0.04 2.03 1.86 3h9nA1 PRO 42 HD2 0.00 0.10 0.40 -0.04 3.68 4.14 3h9nA1 PRO 42 HD3 -0.04 0.08 0.14 -0.04 3.65 3.80 3h9nA1 TRP 43 H -0.09 0.59 0.39 -0.55 7.97 8.31 3h9nA1 TRP 43 HA -0.21 0.30 0.94 -0.75 4.62 4.89 3h9nA1 TRP 43 HB2 -0.13 0.06 0.11 -0.04 3.23 3.24 3h9nA1 TRP 43 HB3 -0.10 -0.06 0.02 -0.04 3.23 3.04 3h9nA1 TRP 43 HD1 -0.07 0.13 -0.28 -0.04 7.22 6.95 3h9nA1 TRP 43 HE1 -0.06 0.27 0.06 -0.04 10.20 10.43 3h9nA1 TRP 43 HE3 -0.05 -0.02 -0.13 -0.04 7.59 7.36 3h9nA1 TRP 43 HZ2 -0.46 0.01 -0.29 -0.04 7.44 6.66 3h9nA1 TRP 43 HZ3 -0.03 -0.03 -0.13 -0.04 7.13 6.90 3h9nA1 TRP 43 HH2 -0.14 -0.05 -0.15 -0.04 7.19 6.81 3h9nA1 PHE 44 H -0.01 0.28 0.28 -0.55 8.34 8.34 3h9nA1 PHE 44 HA 0.10 0.29 0.80 -0.75 4.62 5.05 3h9nA1 PHE 44 HB2 -0.75 -0.06 -0.07 -0.04 3.15 2.24 3h9nA1 PHE 44 HB3 -0.24 -0.04 -0.23 -0.04 3.06 2.51 3h9nA1 PHE 44 HD2 -0.11 -0.01 -0.48 -0.04 7.28 6.63 3h9nA1 PHE 44 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.15 3h9nA1 PHE 44 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 3h9nA1 LEU 45 H 0.34 0.70 0.24 -0.55 8.37 9.10 3h9nA1 LEU 45 HA 0.34 0.40 0.95 -0.75 4.35 5.28 3h9nA1 LEU 45 HB2 0.18 -0.02 0.08 -0.04 1.64 1.85 3h9nA1 LEU 45 HB3 0.15 0.06 -0.05 -0.04 1.64 1.76 3h9nA1 LEU 45 HG 0.17 0.02 -0.11 -0.04 1.64 1.68 3h9nA1 LEU 45 HD13 0.11 -0.00 -0.08 -0.04 0.93 0.92 3h9nA1 LEU 45 HD23 0.16 -0.00 -0.23 -0.04 0.89 0.77 3h9nA1 LYS 46 H 0.27 0.45 0.19 -0.55 8.42 8.77 3h9nA1 LYS 46 HA -0.23 0.35 0.62 -0.75 4.32 4.30 3h9nA1 LYS 46 HB2 -0.70 0.01 0.02 -0.04 1.87 1.17 3h9nA1 LYS 46 HB3 -0.22 -0.08 0.20 -0.04 1.79 1.65 3h9nA1 LYS 46 HG2 -0.41 -0.13 -0.20 -0.04 1.46 0.68 3h9nA1 LYS 46 HG3 -1.01 0.04 -0.36 -0.04 1.46 0.09 3h9nA1 LYS 46 HD2 -1.03 -0.01 -0.12 -0.04 1.69 0.50 3h9nA1 LYS 46 HD3 -0.38 -0.02 -0.05 -0.04 1.68 1.20 3h9nA1 LYS 46 HE2 -0.36 0.00 -0.08 -0.04 2.99 2.52 3h9nA1 LYS 46 HE3 -0.40 -0.02 -0.12 -0.04 2.99 2.41 3h9nA1 ILE 47 H -0.02 0.76 0.32 -0.55 8.25 8.77 3h9nA1 ILE 47 HA -0.02 0.14 0.87 -0.75 4.18 4.42 3h9nA1 ILE 47 HB 0.04 0.02 0.06 -0.04 1.89 1.97 3h9nA1 ILE 47 HG12 0.04 0.11 -0.17 -0.04 1.49 1.43 3h9nA1 ILE 47 HG13 0.08 -0.05 -0.53 -0.04 1.21 0.67 3h9nA1 ILE 47 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 3h9nA1 ILE 47 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.81 3h9nA1 LYS 48 H -0.04 0.21 0.12 -0.55 8.42 8.16 3h9nA1 LYS 48 HA -0.04 0.04 0.33 -0.75 4.32 3.89 3h9nA1 LYS 48 HB2 -0.02 0.08 -0.29 -0.04 1.87 1.60 3h9nA1 LYS 48 HB3 -0.03 0.02 0.26 -0.04 1.79 2.00 3h9nA1 LYS 48 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 3h9nA1 LYS 48 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 3h9nA1 LYS 48 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 3h9nA1 LYS 48 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 3h9nA1 LYS 48 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3h9nA1 LYS 48 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3h9nA1 GLY 49 H -0.12 0.06 -0.31 -0.55 8.43 7.52 3h9nA1 GLY 49 HA2 -0.21 -0.01 0.17 -0.51 4.01 3.44 3h9nA1 GLY 49 HA3 -0.13 0.06 0.29 -0.51 4.01 3.72 3h9nA1 GLU 50 H -0.15 0.35 -0.50 -0.55 8.60 7.75 3h9nA1 GLU 50 HA -0.20 0.13 0.86 -0.75 4.29 4.32 3h9nA1 GLU 50 HB2 -0.06 0.07 -0.15 -0.04 2.09 1.92 3h9nA1 GLU 50 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 3h9nA1 GLU 50 HG2 0.06 0.07 -0.15 -0.04 2.34 2.28 3h9nA1 GLU 50 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.32 3h9nA1 TRP 51 H 0.06 0.15 0.08 -0.55 7.97 7.71 3h9nA1 TRP 51 HA 0.07 0.16 0.50 -0.75 4.62 4.59 3h9nA1 TRP 51 HB2 -0.12 -0.01 0.11 -0.04 3.23 3.17 3h9nA1 TRP 51 HB3 -0.12 -0.01 -0.15 -0.04 3.23 2.91 3h9nA1 TRP 51 HD1 -0.16 0.01 -0.05 -0.04 7.22 6.98 3h9nA1 TRP 51 HE1 -0.08 0.06 -0.13 -0.04 10.20 10.00 3h9nA1 TRP 51 HE3 0.12 0.03 -0.77 -0.04 7.59 6.93 3h9nA1 TRP 51 HZ2 -0.04 0.01 -0.22 -0.04 7.44 7.15 3h9nA1 TRP 51 HZ3 0.03 0.22 -0.27 -0.04 7.13 7.06 3h9nA1 TRP 51 HH2 -0.03 -0.04 -0.32 -0.04 7.19 6.76 3h9nA1 GLN 52 H 0.43 0.76 0.31 -0.55 8.47 9.43 3h9nA1 GLN 52 HA 0.25 0.13 0.97 -0.75 4.36 4.96 3h9nA1 GLN 52 HB2 0.18 0.02 0.19 -0.04 2.15 2.50 3h9nA1 GLN 52 HB3 0.13 0.04 0.02 -0.04 2.02 2.17 3h9nA1 GLN 52 HG2 0.11 0.06 -0.15 -0.04 2.40 2.38 3h9nA1 GLN 52 HG3 0.09 -0.03 -0.03 -0.04 2.39 2.38 3h9nA1 GLN 52 HE21 0.07 -0.02 -0.06 -0.04 6.97 6.92 3h9nA1 GLN 52 HE22 0.06 0.03 -0.14 -0.04 7.69 7.60 3h9nA1 SER 53 H 0.25 0.13 0.15 -0.55 8.46 8.44 3h9nA1 SER 53 HA -0.33 0.26 0.57 -0.75 4.49 4.24 3h9nA1 SER 53 HB2 0.21 0.00 0.14 -0.04 3.95 4.26 3h9nA1 SER 53 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 3h9nA1 ILE 54 H -0.20 0.58 0.36 -0.55 8.25 8.43 3h9nA1 ILE 54 HA -0.04 0.06 0.63 -0.75 4.18 4.08 3h9nA1 ILE 54 HB 0.05 0.16 -0.28 -0.04 1.89 1.79 3h9nA1 ILE 54 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.35 3h9nA1 ILE 54 HG13 -0.00 -0.03 0.15 -0.04 1.21 1.28 3h9nA1 ILE 54 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.81 3h9nA1 ILE 54 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 3h9nA1 GLU 55 H -0.08 0.13 0.19 -0.55 8.60 8.29 3h9nA1 GLU 55 HA -0.21 0.10 0.88 -0.75 4.29 4.31 3h9nA1 GLU 55 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 3h9nA1 GLU 55 HB3 -0.10 -0.07 0.17 -0.04 1.99 1.94 3h9nA1 GLU 55 HG2 -0.15 0.19 -0.28 -0.04 2.34 2.06 3h9nA1 GLU 55 HG3 -0.13 0.01 0.06 -0.04 2.34 2.23 3h9nA1 LEU 56 H -0.42 0.18 0.22 -0.55 8.37 7.81 3h9nA1 LEU 56 HA -0.36 0.01 0.60 -0.75 4.35 3.85 3h9nA1 LEU 56 HB2 -1.26 0.00 0.07 -0.04 1.64 0.41 3h9nA1 LEU 56 HB3 -0.54 0.06 0.11 -0.04 1.64 1.23 3h9nA1 LEU 56 HG -0.20 0.01 -0.29 -0.04 1.64 1.11 3h9nA1 LEU 56 HD13 -0.39 0.00 -0.04 -0.04 0.93 0.47 3h9nA1 LEU 56 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 3h9nA1 GLU 57 H -0.24 0.53 0.42 -0.55 8.60 8.76 3h9nA1 GLU 57 HA -0.14 0.19 0.97 -0.75 4.29 4.56 3h9nA1 GLU 57 HB2 -0.24 0.22 0.08 -0.04 2.09 2.10 3h9nA1 GLU 57 HB3 -0.15 -0.04 -0.04 -0.04 1.99 1.71 3h9nA1 GLU 57 HG2 -0.11 -0.01 -0.05 -0.04 2.34 2.13 3h9nA1 GLU 57 HG3 -0.14 -0.09 -0.20 -0.04 2.34 1.87 3h9nA1 ASN 58 H -0.22 0.29 0.35 -0.55 8.53 8.41 3h9nA1 ASN 58 HA -0.03 0.12 0.50 -0.75 4.76 4.60 3h9nA1 ASN 58 HB2 -0.07 0.23 -0.17 -0.04 2.88 2.83 3h9nA1 ASN 58 HB3 -0.17 -0.06 -0.15 -0.04 2.79 2.37 3h9nA1 ASN 58 HD21 0.19 -0.00 -0.06 -0.04 7.03 7.12 3h9nA1 ASN 58 HD22 0.34 -0.03 -0.10 -0.04 7.74 7.91 3h9nA1 TRP 59 H -0.18 0.35 0.24 -0.55 7.97 7.84 3h9nA1 TRP 59 HA 0.21 0.17 0.64 -0.75 4.62 4.88 3h9nA1 TRP 59 HB2 -0.20 0.04 0.12 -0.04 3.23 3.15 3h9nA1 TRP 59 HB3 -0.18 0.02 -0.08 -0.04 3.23 2.95 3h9nA1 TRP 59 HD1 -0.36 -0.02 -0.21 -0.04 7.22 6.59 3h9nA1 TRP 59 HE1 -0.35 0.07 -0.05 -0.04 10.20 9.83 3h9nA1 TRP 59 HE3 -0.45 0.02 -0.19 -0.04 7.59 6.93 3h9nA1 TRP 59 HZ2 -0.16 0.05 -0.04 -0.04 7.44 7.25 3h9nA1 TRP 59 HZ3 -0.42 -0.06 -0.12 -0.04 7.13 6.49 3h9nA1 TRP 59 HH2 0.02 -0.02 -0.04 -0.04 7.19 7.11 3h9nA1 ARG 60 H 0.33 0.56 0.36 -0.55 8.46 9.17 3h9nA1 ARG 60 HA -0.40 0.08 0.48 -0.75 4.34 3.74 3h9nA1 ARG 60 HB2 -0.14 -0.05 0.17 -0.04 1.90 1.84 3h9nA1 ARG 60 HB3 -0.15 0.17 -0.16 -0.04 1.80 1.62 3h9nA1 ARG 60 HG2 -0.10 -0.04 -0.20 -0.04 1.67 1.28 3h9nA1 ARG 60 HG3 -0.15 0.05 -0.36 -0.04 1.67 1.17 3h9nA1 ARG 60 HD2 -0.15 0.02 -0.06 -0.04 3.22 2.99 3h9nA1 ARG 60 HD3 -0.17 0.01 -0.14 -0.04 3.22 2.88 3h9nA1 TYR 61 H 0.06 0.18 0.16 -0.55 8.29 8.13 3h9nA1 TYR 61 HA 0.11 0.17 0.76 -0.75 4.56 4.85 3h9nA1 TYR 61 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 3h9nA1 TYR 61 HB3 0.01 -0.09 -0.07 -0.04 2.98 2.78 3h9nA1 TYR 61 HD2 0.06 -0.05 -0.13 -0.04 7.15 6.99 3h9nA1 TYR 61 HE2 0.22 0.04 -0.10 -0.04 6.85 6.96 3h9nA1 HIS 62 H 0.21 0.63 0.08 -0.55 8.41 8.79 3h9nA1 HIS 62 HA -0.02 0.14 0.83 -0.75 4.63 4.82 3h9nA1 HIS 62 HB2 -0.30 -0.02 -0.09 -0.04 3.26 2.81 3h9nA1 HIS 62 HB3 -0.14 0.15 0.16 -0.04 3.20 3.32 3h9nA1 HIS 62 HD2 -0.08 0.01 0.01 -0.04 6.97 6.86 3h9nA1 HIS 62 HE1 0.28 -0.00 -0.02 -0.04 7.75 7.96 3h9nA1 ASN 63 H 0.02 0.15 -0.09 -0.55 8.53 8.06 3h9nA1 ASN 63 HA 0.14 0.00 0.34 -0.75 4.76 4.49 3h9nA1 ASN 63 HB2 -0.15 0.24 0.18 -0.04 2.88 3.11 3h9nA1 ASN 63 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 3h9nA1 ASN 63 HD21 -0.37 -0.00 -0.09 -0.04 7.03 6.53 3h9nA1 ASN 63 HD22 -0.72 0.10 -0.17 -0.04 7.74 6.91 3h9nA1 HIS 64 H 0.02 0.06 0.01 -0.55 8.41 7.96 3h9nA1 HIS 64 HA 0.08 -0.02 0.27 -0.75 4.63 4.21 3h9nA1 HIS 64 HB2 0.05 0.21 0.01 -0.04 3.26 3.49 3h9nA1 HIS 64 HB3 0.06 0.00 0.18 -0.04 3.20 3.40 3h9nA1 HIS 64 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 3h9nA1 HIS 64 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 3h9nA1 GLU 65 H 0.30 -0.11 -0.77 -0.55 8.60 7.48 3h9nA1 GLU 65 HA 0.21 0.12 0.76 -0.75 4.29 4.62 3h9nA1 GLU 65 HB2 0.16 0.25 -0.21 -0.04 2.09 2.25 3h9nA1 GLU 65 HB3 0.17 0.01 0.08 -0.04 1.99 2.21 3h9nA1 GLU 65 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 3h9nA1 GLU 65 HG3 0.18 0.04 0.10 -0.04 2.34 2.62 3h9nA1 ILE 66 H 0.13 0.18 0.09 -0.55 8.25 8.11 3h9nA1 ILE 66 HA -0.10 0.09 0.54 -0.75 4.18 3.96 3h9nA1 ILE 66 HB 0.05 0.02 0.03 -0.04 1.89 1.96 3h9nA1 ILE 66 HG12 -0.30 -0.03 -0.07 -0.04 1.49 1.05 3h9nA1 ILE 66 HG13 0.15 -0.02 0.04 -0.04 1.21 1.35 3h9nA1 ILE 66 HG23 0.16 0.01 -0.12 -0.04 0.93 0.93 3h9nA1 ILE 66 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 3h9nA1 ILE 67 H 0.13 0.57 0.39 -0.55 8.25 8.79 3h9nA1 ILE 67 HA 0.13 0.14 0.87 -0.75 4.18 4.57 3h9nA1 ILE 67 HB -0.08 0.04 -0.17 -0.04 1.89 1.64 3h9nA1 ILE 67 HG12 0.70 0.08 -0.31 -0.04 1.49 1.91 3h9nA1 ILE 67 HG13 0.21 -0.02 -0.30 -0.04 1.21 1.05 3h9nA1 ILE 67 HG23 -0.08 0.02 -0.05 -0.04 0.93 0.78 3h9nA1 ILE 67 HD13 -0.39 -0.02 -0.20 -0.04 0.88 0.22 3h9nA1 VAL 68 H 0.25 0.73 0.29 -0.55 8.24 8.96 3h9nA1 VAL 68 HA 0.24 0.22 1.15 -0.75 4.13 4.98 3h9nA1 VAL 68 HB 0.22 0.10 0.02 -0.04 2.12 2.42 3h9nA1 VAL 68 HG13 0.13 -0.04 -0.20 -0.04 0.97 0.82 3h9nA1 VAL 68 HG23 0.47 -0.01 -0.16 -0.04 0.95 1.21 3h9nA1 LYS 69 H -0.32 0.47 0.27 -0.55 8.42 8.29 3h9nA1 LYS 69 HA -0.61 0.16 0.83 -0.75 4.32 3.94 3h9nA1 LYS 69 HB2 -3.31 -0.03 -0.15 -0.04 1.87 -1.66 3h9nA1 LYS 69 HB3 -1.15 -0.04 0.11 -0.04 1.79 0.67 3h9nA1 LYS 69 HG2 -0.65 -0.03 -0.10 -0.04 1.46 0.64 3h9nA1 LYS 69 HG3 -0.48 0.04 -0.33 -0.04 1.46 0.64 3h9nA1 LYS 69 HD2 -0.53 0.04 -0.09 -0.04 1.69 1.06 3h9nA1 LYS 69 HD3 -1.24 -0.15 -0.14 -0.04 1.68 0.11 3h9nA1 LYS 69 HE2 -0.11 0.15 0.10 -0.04 2.99 3.09 3h9nA1 LYS 69 HE3 -0.14 -0.12 -0.03 -0.04 2.99 2.66 3h9nA1 LEU 70 H -0.18 0.21 0.07 -0.55 8.37 7.93 3h9nA1 LEU 70 HA -0.17 0.10 0.85 -0.75 4.35 4.37 3h9nA1 LEU 70 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.54 3h9nA1 LEU 70 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 3h9nA1 LEU 70 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 3h9nA1 LEU 70 HD13 0.11 0.02 -0.09 -0.04 0.93 0.93 3h9nA1 LEU 70 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.72 3h9nA1 LYS 71 H -0.12 0.66 0.31 -0.55 8.42 8.72 3h9nA1 LYS 71 HA -0.09 0.09 0.34 -0.75 4.32 3.91 3h9nA1 LYS 71 HB2 -0.09 0.06 0.32 -0.04 1.87 2.12 3h9nA1 LYS 71 HB3 -0.05 -0.04 0.11 -0.04 1.79 1.77 3h9nA1 LYS 71 HG2 -0.09 0.05 -0.02 -0.04 1.46 1.36 3h9nA1 LYS 71 HG3 -0.07 -0.05 0.03 -0.04 1.46 1.32 3h9nA1 LYS 71 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 3h9nA1 LYS 71 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 3h9nA1 LYS 71 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3h9nA1 LYS 71 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3h9nA1 GLY 72 H -0.03 0.04 0.03 -0.55 8.43 7.93 3h9nA1 GLY 72 HA2 -0.02 0.10 0.40 -0.51 4.01 3.98 3h9nA1 GLY 72 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.79 3h9nA1 VAL 73 H -0.04 0.12 -0.61 -0.55 8.24 7.17 3h9nA1 VAL 73 HA 0.00 0.03 0.70 -0.75 4.13 4.11 3h9nA1 VAL 73 HB -0.04 0.03 0.06 -0.04 2.12 2.13 3h9nA1 VAL 73 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.70 3h9nA1 VAL 73 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 3h9nA1 ASP 74 H 0.01 0.04 0.14 -0.55 8.40 8.04 3h9nA1 ASP 74 HA 0.00 0.40 0.95 -0.75 4.63 5.22 3h9nA1 ASP 74 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 3h9nA1 ASP 74 HB3 0.02 -0.02 0.18 -0.04 2.70 2.84 3h9nA1 ASP 75 H 0.03 0.15 0.02 -0.55 8.40 8.06 3h9nA1 ASP 75 HA 0.06 0.24 0.28 -0.75 4.63 4.45 3h9nA1 ASP 75 HB2 0.03 -0.05 0.17 -0.04 2.71 2.82 3h9nA1 ASP 75 HB3 0.03 0.30 -0.01 -0.04 2.70 2.98 3h9nA1 ARG 76 H 0.04 0.39 0.12 -0.55 8.46 8.46 3h9nA1 ARG 76 HA 0.06 0.11 0.32 -0.75 4.34 4.07 3h9nA1 ARG 76 HB2 0.03 0.10 0.17 -0.04 1.90 2.16 3h9nA1 ARG 76 HB3 0.02 -0.02 0.16 -0.04 1.80 1.93 3h9nA1 ARG 76 HG2 0.03 -0.01 -0.20 -0.04 1.67 1.44 3h9nA1 ARG 76 HG3 0.03 -0.00 0.02 -0.04 1.67 1.69 3h9nA1 ARG 76 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3h9nA1 ARG 76 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3h9nA1 GLU 77 H 0.03 0.11 -0.15 -0.55 8.60 8.04 3h9nA1 GLU 77 HA 0.03 0.14 0.49 -0.75 4.29 4.19 3h9nA1 GLU 77 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 3h9nA1 GLU 77 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 3h9nA1 GLU 77 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 3h9nA1 GLU 77 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 3h9nA1 ALA 78 H 0.03 0.08 -0.17 -0.55 8.40 7.78 3h9nA1 ALA 78 HA 0.03 0.11 0.43 -0.75 4.34 4.16 3h9nA1 ALA 78 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3h9nA1 ALA 79 H 0.04 0.32 -0.31 -0.55 8.40 7.91 3h9nA1 ALA 79 HA 0.05 0.09 0.53 -0.75 4.34 4.25 3h9nA1 ALA 79 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 3h9nA1 GLN 80 H 0.04 0.35 -0.14 -0.55 8.47 8.19 3h9nA1 GLN 80 HA 0.05 -0.02 0.41 -0.75 4.36 4.05 3h9nA1 GLN 80 HB2 0.04 0.13 0.32 -0.04 2.15 2.60 3h9nA1 GLN 80 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 3h9nA1 GLN 80 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 3h9nA1 GLN 80 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 3h9nA1 GLN 80 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 3h9nA1 GLN 80 HE22 0.04 -0.02 0.07 -0.04 7.69 7.74 3h9nA1 ILE 81 H 0.03 0.29 -0.34 -0.55 8.25 7.68 3h9nA1 ILE 81 HA 0.03 0.02 0.34 -0.75 4.18 3.81 3h9nA1 ILE 81 HB 0.03 0.15 0.00 -0.04 1.89 2.04 3h9nA1 ILE 81 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 3h9nA1 ILE 81 HG13 0.03 0.20 0.10 -0.04 1.21 1.50 3h9nA1 ILE 81 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3h9nA1 ILE 81 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 3h9nA1 LEU 82 H 0.05 0.29 -0.55 -0.55 8.37 7.61 3h9nA1 LEU 82 HA 0.05 0.11 0.61 -0.75 4.35 4.36 3h9nA1 LEU 82 HB2 0.06 0.15 0.07 -0.04 1.64 1.88 3h9nA1 LEU 82 HB3 0.07 -0.11 0.04 -0.04 1.64 1.59 3h9nA1 LEU 82 HG 0.05 0.08 -0.03 -0.04 1.64 1.69 3h9nA1 LEU 82 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 3h9nA1 LEU 82 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 3h9nA1 ALA 83 H 0.05 0.33 -0.22 -0.55 8.40 8.02 3h9nA1 ALA 83 HA 0.07 0.05 0.25 -0.75 4.34 3.96 3h9nA1 ALA 83 HB3 0.06 -0.03 0.05 -0.04 1.41 1.45 3h9nA1 ASN 84 H 0.09 0.34 0.05 -0.55 8.53 8.46 3h9nA1 ASN 84 HA 0.08 0.17 0.43 -0.75 4.76 4.68 3h9nA1 ASN 84 HB2 0.04 0.24 -0.12 -0.04 2.88 3.00 3h9nA1 ASN 84 HB3 0.03 -0.08 0.25 -0.04 2.79 2.95 3h9nA1 ASN 84 HD21 0.05 -0.06 -0.08 -0.04 7.03 6.90 3h9nA1 ASN 84 HD22 0.04 0.07 -0.19 -0.04 7.74 7.62 3h9nA1 VAL 85 H 0.06 0.23 0.05 -0.55 8.24 8.03 3h9nA1 VAL 85 HA 0.03 0.18 1.01 -0.75 4.13 4.59 3h9nA1 VAL 85 HB 0.06 0.02 0.11 -0.04 2.12 2.26 3h9nA1 VAL 85 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 3h9nA1 VAL 85 HG23 0.07 0.04 -0.00 -0.04 0.95 1.02 3h9nA1 GLU 86 H 0.04 0.15 0.26 -0.55 8.60 8.50 3h9nA1 GLU 86 HA 0.05 0.20 0.74 -0.75 4.29 4.53 3h9nA1 GLU 86 HB2 0.11 -0.07 0.16 -0.04 2.09 2.25 3h9nA1 GLU 86 HB3 0.19 0.01 0.09 -0.04 1.99 2.24 3h9nA1 GLU 86 HG2 0.04 0.07 0.10 -0.04 2.34 2.51 3h9nA1 GLU 86 HG3 0.02 0.02 0.12 -0.04 2.34 2.46 3h9nA1 ILE 87 H -0.03 0.33 0.17 -0.55 8.25 8.17 3h9nA1 ILE 87 HA 0.01 0.33 0.88 -0.75 4.18 4.65 3h9nA1 ILE 87 HB -0.42 -0.16 -0.04 -0.04 1.89 1.23 3h9nA1 ILE 87 HG12 -0.12 0.06 -0.17 -0.04 1.49 1.23 3h9nA1 ILE 87 HG13 -0.11 0.04 -0.24 -0.04 1.21 0.86 3h9nA1 ILE 87 HG23 -1.06 0.00 -0.14 -0.04 0.93 -0.31 3h9nA1 ILE 87 HD13 -0.45 -0.02 -0.18 -0.04 0.88 0.20 3h9nA1 GLY 88 H -0.20 0.44 0.37 -0.55 8.43 8.49 3h9nA1 GLY 88 HA2 -0.29 0.25 0.94 -0.51 4.01 4.40 3h9nA1 GLY 88 HA3 -0.77 -0.01 0.15 -0.51 4.01 2.87 3h9nA1 VAL 89 H -0.26 0.44 0.28 -0.55 8.24 8.15 3h9nA1 VAL 89 HA 0.07 0.23 0.76 -0.75 4.13 4.43 3h9nA1 VAL 89 HB -0.05 0.05 -0.06 -0.04 2.12 2.02 3h9nA1 VAL 89 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 3h9nA1 VAL 89 HG23 -0.32 -0.00 -0.12 -0.04 0.95 0.47 3h9nA1 ASP 90 H 0.05 0.26 0.01 -0.55 8.40 8.17 3h9nA1 ASP 90 HA -0.17 0.08 0.44 -0.75 4.63 4.23 3h9nA1 ASP 90 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.64 3h9nA1 ASP 90 HB3 -0.04 0.08 0.16 -0.04 2.70 2.86 3h9nA1 LEU 91 H -0.16 0.42 0.07 -0.55 8.37 8.16 3h9nA1 LEU 91 HA -0.11 0.16 0.62 -0.75 4.35 4.25 3h9nA1 LEU 91 HB2 -0.14 0.09 0.11 -0.04 1.64 1.66 3h9nA1 LEU 91 HB3 -0.10 -0.02 0.15 -0.04 1.64 1.63 3h9nA1 LEU 91 HG -0.18 -0.03 -0.01 -0.04 1.64 1.38 3h9nA1 LEU 91 HD13 -0.14 -0.00 0.00 -0.04 0.93 0.75 3h9nA1 LEU 91 HD23 -0.47 0.01 -0.21 -0.04 0.89 0.18 3h9nA1 SER 92 H -0.22 -0.03 -0.47 -0.55 8.46 7.20 3h9nA1 SER 92 HA -0.09 0.08 0.49 -0.75 4.49 4.22 3h9nA1 SER 92 HB2 -0.17 -0.03 0.10 -0.04 3.95 3.81 3h9nA1 SER 92 HB3 -0.29 0.04 0.07 -0.04 3.93 3.71 3h9nA1 VAL 93 H -0.06 0.04 0.13 -0.55 8.24 7.80 3h9nA1 VAL 93 HA 0.02 0.06 0.39 -0.75 4.13 3.85 3h9nA1 VAL 93 HB 0.01 0.06 0.08 -0.04 2.12 2.22 3h9nA1 VAL 93 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.99 3h9nA1 VAL 93 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 3h9nA1 PHE 94 H 0.13 0.05 0.16 -0.55 8.34 8.12 3h9nA1 PHE 94 HA -0.04 0.18 0.68 -0.75 4.62 4.69 3h9nA1 PHE 94 HB2 -0.47 -0.09 0.12 -0.04 3.15 2.67 3h9nA1 PHE 94 HB3 -0.05 0.07 0.04 -0.04 3.06 3.08 3h9nA1 PHE 94 HD2 -0.01 -0.02 0.01 -0.04 7.28 7.22 3h9nA1 PHE 94 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 3h9nA1 PHE 94 HZ 0.05 0.02 0.03 -0.04 7.32 7.37 3h9nA1 PRO 95 HA 0.07 0.01 0.40 -0.51 4.44 4.41 3h9nA1 PRO 95 HB2 0.09 0.08 -0.07 -0.04 2.28 2.34 3h9nA1 PRO 95 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 3h9nA1 PRO 95 HG2 0.26 -0.00 0.01 -0.04 2.03 2.26 3h9nA1 PRO 95 HG3 0.13 0.04 0.05 -0.04 2.03 2.21 3h9nA1 PRO 95 HD2 0.34 0.07 0.20 -0.04 3.68 4.25 3h9nA1 PRO 95 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 3h9nA1 GLU 96 H 0.07 0.09 0.14 -0.55 8.60 8.35 3h9nA1 GLU 96 HA 0.12 0.01 0.51 -0.75 4.29 4.18 3h9nA1 GLU 96 HB2 0.04 -0.00 0.13 -0.04 2.09 2.22 3h9nA1 GLU 96 HB3 0.04 -0.03 0.15 -0.04 1.99 2.10 3h9nA1 GLU 96 HG2 0.01 0.15 -0.27 -0.04 2.34 2.19 3h9nA1 GLU 96 HG3 0.03 -0.03 0.02 -0.04 2.34 2.31 3h9nA1 LEU 97 H 0.07 0.07 0.19 -0.55 8.37 8.15 3h9nA1 LEU 97 HA -0.04 0.04 0.39 -0.75 4.35 3.99 3h9nA1 LEU 97 HB2 -0.18 -0.03 0.09 -0.04 1.64 1.49 3h9nA1 LEU 97 HB3 -0.23 -0.01 -0.20 -0.04 1.64 1.16 3h9nA1 LEU 97 HG -0.31 0.07 -0.05 -0.04 1.64 1.31 3h9nA1 LEU 97 HD13 -0.22 0.04 -0.04 -0.04 0.93 0.68 3h9nA1 LEU 97 HD23 -0.90 -0.03 -0.21 -0.04 0.89 -0.28 3h9nA1 GLU 98 H -0.04 0.15 0.15 -0.55 8.60 8.31 3h9nA1 GLU 98 HA -0.03 0.14 0.58 -0.75 4.29 4.23 3h9nA1 GLU 98 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 3h9nA1 GLU 98 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.10 3h9nA1 GLU 98 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 3h9nA1 GLU 98 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 3h9nA1 GLU 99 H -0.13 0.08 -0.44 -0.55 8.60 7.56 3h9nA1 GLU 99 HA -0.09 0.07 0.54 -0.75 4.29 4.05 3h9nA1 GLU 99 HB2 -0.01 0.12 -0.31 -0.04 2.09 1.85 3h9nA1 GLU 99 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 3h9nA1 GLU 99 HG2 0.13 -0.05 -0.19 -0.04 2.34 2.19 3h9nA1 GLU 99 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 3h9nA1 GLY 100 H -0.31 0.13 0.06 -0.55 8.43 7.76 3h9nA1 GLY 100 HA2 -1.26 0.01 0.30 -0.51 4.01 2.55 3h9nA1 GLY 100 HA3 -2.59 0.07 0.42 -0.51 4.01 1.40 3h9nA1 ASP 101 H -2.08 0.15 0.23 -0.55 8.40 6.16 3h9nA1 ASP 101 HA -0.43 0.27 0.80 -0.75 4.63 4.52 3h9nA1 ASP 101 HB2 -0.12 -0.16 0.10 -0.04 2.71 2.50 3h9nA1 ASP 101 HB3 -0.18 0.15 0.07 -0.04 2.70 2.70 3h9nA1 TYR 102 H -0.01 0.22 0.17 -0.55 8.29 8.12 3h9nA1 TYR 102 HA -0.82 0.14 0.42 -0.75 4.56 3.54 3h9nA1 TYR 102 HB2 -0.13 -0.02 0.14 -0.04 3.06 3.02 3h9nA1 TYR 102 HB3 -0.19 0.06 0.04 -0.04 2.98 2.85 3h9nA1 TYR 102 HD2 -0.10 -0.03 0.08 -0.04 7.15 7.06 3h9nA1 TYR 102 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 3h9nA1 TYR 103 H 0.11 0.06 -0.22 -0.55 8.29 7.70 3h9nA1 TYR 103 HA 0.06 0.13 0.35 -0.75 4.56 4.35 3h9nA1 TYR 103 HB2 0.09 0.00 0.06 -0.04 3.06 3.17 3h9nA1 TYR 103 HB3 0.21 0.01 -0.05 -0.04 2.98 3.11 3h9nA1 TYR 103 HD2 0.16 0.00 -0.11 -0.04 7.15 7.16 3h9nA1 TYR 103 HE2 0.11 0.01 -0.06 -0.04 6.85 6.88 3h9nA1 TRP 104 H 0.15 0.29 -0.35 -0.55 7.97 7.51 3h9nA1 TRP 104 HA -0.06 0.02 0.33 -0.75 4.62 4.15 3h9nA1 TRP 104 HB2 -0.13 0.21 0.14 -0.04 3.23 3.41 3h9nA1 TRP 104 HB3 -0.08 0.01 -0.02 -0.04 3.23 3.10 3h9nA1 TRP 104 HD1 0.08 -0.07 -0.09 -0.04 7.22 7.11 3h9nA1 TRP 104 HE1 0.19 0.04 -0.02 -0.04 10.20 10.36 3h9nA1 TRP 104 HE3 -0.06 0.07 -0.03 -0.04 7.59 7.53 3h9nA1 TRP 104 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.51 3h9nA1 TRP 104 HZ3 -0.04 0.11 -0.09 -0.04 7.13 7.07 3h9nA1 TRP 104 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 3h9nA1 HIS 105 H -0.12 0.29 -0.25 -0.55 8.41 7.79 3h9nA1 HIS 105 HA 0.01 0.01 0.34 -0.75 4.63 4.24 3h9nA1 HIS 105 HB2 -0.02 0.13 0.09 -0.04 3.26 3.42 3h9nA1 HIS 105 HB3 -0.02 0.00 0.07 -0.04 3.20 3.22 3h9nA1 HIS 105 HD2 0.03 -0.07 -0.03 -0.04 6.97 6.85 3h9nA1 HIS 105 HE1 -0.38 -0.01 0.00 -0.04 7.75 7.32 3h9nA1 ASP 106 H -0.10 0.38 -0.45 -0.55 8.40 7.69 3h9nA1 ASP 106 HA -0.06 0.13 0.52 -0.75 4.63 4.47 3h9nA1 ASP 106 HB2 -0.60 0.12 0.06 -0.04 2.71 2.25 3h9nA1 ASP 106 HB3 -0.23 -0.07 0.04 -0.04 2.70 2.40 3h9nA1 LEU 107 H -0.03 0.58 -0.15 -0.55 8.37 8.22 3h9nA1 LEU 107 HA -0.02 0.04 0.53 -0.75 4.35 4.14 3h9nA1 LEU 107 HB2 -0.15 0.10 0.06 -0.04 1.64 1.62 3h9nA1 LEU 107 HB3 -0.13 -0.08 -0.02 -0.04 1.64 1.37 3h9nA1 LEU 107 HG 0.05 0.08 -0.03 -0.04 1.64 1.70 3h9nA1 LEU 107 HD13 -0.30 -0.03 -0.08 -0.04 0.93 0.48 3h9nA1 LEU 107 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.85 3h9nA1 ILE 108 H -0.01 0.21 -0.20 -0.55 8.25 7.69 3h9nA1 ILE 108 HA -0.05 0.02 0.29 -0.75 4.18 3.68 3h9nA1 ILE 108 HB -0.01 0.10 0.09 -0.04 1.89 2.03 3h9nA1 ILE 108 HG12 0.03 0.04 0.02 -0.04 1.49 1.54 3h9nA1 ILE 108 HG13 0.01 -0.02 0.00 -0.04 1.21 1.15 3h9nA1 ILE 108 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 3h9nA1 ILE 108 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.60 3h9nA1 GLY 109 H -0.03 0.73 0.35 -0.55 8.43 8.94 3h9nA1 GLY 109 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.78 3h9nA1 GLY 109 HA3 -0.02 0.09 0.63 -0.51 4.01 4.20 3h9nA1 CYS 110 H -0.02 0.47 -0.16 -0.55 8.50 8.24 3h9nA1 CYS 110 HA -0.00 0.21 0.60 -0.75 4.58 4.63 3h9nA1 CYS 110 HB2 -0.01 0.01 0.02 -0.04 2.97 2.95 3h9nA1 CYS 110 HB3 0.01 -0.08 -0.20 -0.04 2.97 2.66 3h9nA1 THR 111 H 0.01 0.61 0.46 -0.55 8.28 8.81 3h9nA1 THR 111 HA 0.00 0.29 1.04 -0.75 4.39 4.97 3h9nA1 THR 111 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 3h9nA1 THR 111 HG23 0.01 0.00 -0.12 -0.04 1.22 1.06 3h9nA1 VAL 112 H 0.02 0.72 0.35 -0.55 8.24 8.78 3h9nA1 VAL 112 HA 0.04 0.23 0.97 -0.75 4.13 4.62 3h9nA1 VAL 112 HB 0.04 0.08 0.11 -0.04 2.12 2.32 3h9nA1 VAL 112 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 3h9nA1 VAL 112 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 3h9nA1 VAL 113 H 0.06 0.60 0.39 -0.55 8.24 8.75 3h9nA1 VAL 113 HA 0.11 0.38 1.06 -0.75 4.13 4.92 3h9nA1 VAL 113 HB 0.06 -0.00 -0.21 -0.04 2.12 1.93 3h9nA1 VAL 113 HG13 0.03 0.03 -0.32 -0.04 0.97 0.67 3h9nA1 VAL 113 HG23 0.06 0.01 -0.11 -0.04 0.95 0.86 3h9nA1 ASN 114 H 0.17 0.40 0.26 -0.55 8.53 8.81 3h9nA1 ASN 114 HA 0.12 0.31 0.87 -0.75 4.76 5.30 3h9nA1 ASN 114 HB2 0.12 -0.15 0.24 -0.04 2.88 3.05 3h9nA1 ASN 114 HB3 0.16 0.17 0.13 -0.04 2.79 3.22 3h9nA1 ASN 114 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.94 3h9nA1 ASN 114 HD22 0.01 0.32 0.04 -0.04 7.74 8.07 3h9nA1 LEU 115 H 0.11 0.25 0.34 -0.55 8.37 8.53 3h9nA1 LEU 115 HA 0.08 0.13 0.40 -0.75 4.35 4.20 3h9nA1 LEU 115 HB2 0.14 -0.05 0.20 -0.04 1.64 1.89 3h9nA1 LEU 115 HB3 0.22 0.01 0.04 -0.04 1.64 1.86 3h9nA1 LEU 115 HG 0.17 0.01 0.04 -0.04 1.64 1.82 3h9nA1 LEU 115 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 3h9nA1 LEU 115 HD23 0.12 -0.01 0.03 -0.04 0.89 0.99 3h9nA1 GLU 116 H 0.04 -0.01 -0.41 -0.55 8.60 7.68 3h9nA1 GLU 116 HA -0.16 0.17 0.66 -0.75 4.29 4.21 3h9nA1 GLU 116 HB2 0.00 -0.09 0.08 -0.04 2.09 2.03 3h9nA1 GLU 116 HB3 0.04 0.01 0.02 -0.04 1.99 2.01 3h9nA1 GLU 116 HG2 -0.05 0.30 0.14 -0.04 2.34 2.69 3h9nA1 GLU 116 HG3 -0.03 0.05 0.09 -0.04 2.34 2.41 3h9nA1 GLY 117 H 0.06 0.61 -0.28 -0.55 8.43 8.28 3h9nA1 GLY 117 HA2 0.05 0.08 0.22 -0.51 4.01 3.85 3h9nA1 GLY 117 HA3 0.04 0.12 0.52 -0.51 4.01 4.18 3h9nA1 TYR 118 H 0.19 -0.08 -0.13 -0.55 8.29 7.73 3h9nA1 TYR 118 HA 0.04 0.14 0.66 -0.75 4.56 4.65 3h9nA1 TYR 118 HB2 0.06 0.03 0.01 -0.04 3.06 3.12 3h9nA1 TYR 118 HB3 0.06 -0.11 0.12 -0.04 2.98 3.01 3h9nA1 TYR 118 HD2 0.11 -0.00 -0.14 -0.04 7.15 7.07 3h9nA1 TYR 118 HE2 0.13 0.01 -0.02 -0.04 6.85 6.94 3h9nA1 THR 119 H -0.37 0.14 0.15 -0.55 8.28 7.65 3h9nA1 THR 119 HA 0.01 0.29 0.58 -0.75 4.39 4.52 3h9nA1 THR 119 HB -0.20 -0.09 0.12 -0.04 4.32 4.11 3h9nA1 THR 119 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.92 3h9nA1 GLY 121 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 3h9nA1 GLY 121 HA3 0.03 0.06 0.11 -0.51 4.01 3.70 3h9nA1 THR 122 H 0.00 0.45 0.21 -0.55 8.28 8.39 3h9nA1 THR 122 HA -0.01 0.35 0.95 -0.75 4.39 4.93 3h9nA1 THR 122 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 3h9nA1 THR 122 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.05 3h9nA1 VAL 123 H -0.03 0.62 0.23 -0.55 8.24 8.51 3h9nA1 VAL 123 HA -0.05 0.13 0.62 -0.75 4.13 4.07 3h9nA1 VAL 123 HB -0.08 -0.05 -0.05 -0.04 2.12 1.90 3h9nA1 VAL 123 HG13 -0.05 0.04 0.16 -0.04 0.97 1.08 3h9nA1 VAL 123 HG23 -0.13 -0.04 -0.21 -0.04 0.95 0.53 3h9nA1 THR 124 H -0.05 0.60 0.46 -0.55 8.28 8.74 3h9nA1 THR 124 HA -0.03 0.15 0.87 -0.75 4.39 4.62 3h9nA1 THR 124 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 3h9nA1 THR 124 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 3h9nA1 GLU 125 H -0.08 0.27 0.08 -0.55 8.60 8.33 3h9nA1 GLU 125 HA -0.05 0.18 0.37 -0.75 4.29 4.03 3h9nA1 GLU 125 HB2 -0.03 0.21 -0.12 -0.04 2.09 2.11 3h9nA1 GLU 125 HB3 -0.05 -0.06 -0.12 -0.04 1.99 1.72 3h9nA1 GLU 125 HG2 -0.05 0.00 0.10 -0.04 2.34 2.35 3h9nA1 GLU 125 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 3h9nA1 GLU 128 HA 0.06 -0.01 0.26 -0.75 4.29 3.85 3h9nA1 GLU 128 HB2 0.32 -0.06 0.01 -0.04 2.09 2.33 3h9nA1 GLU 128 HB3 0.14 0.04 0.02 -0.04 1.99 2.15 3h9nA1 GLU 128 HG2 0.11 0.06 -0.27 -0.04 2.34 2.19 3h9nA1 GLU 128 HG3 0.17 -0.08 -0.27 -0.04 2.34 2.13 3h9nA1 THR 129 H 0.03 0.30 0.20 -0.55 8.28 8.27 3h9nA1 THR 129 HA 0.02 0.26 0.92 -0.75 4.39 4.84 3h9nA1 THR 129 HB 0.00 0.03 0.04 -0.04 4.32 4.35 3h9nA1 THR 129 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.08 3h9nA1 GLY 130 H 0.04 -0.07 -0.05 -0.55 8.43 7.80 3h9nA1 GLY 130 HA2 0.03 0.19 0.46 -0.51 4.01 4.18 3h9nA1 GLY 130 HA3 0.03 0.01 0.39 -0.51 4.01 3.93 3h9nA1 SER 131 H 0.03 0.13 0.17 -0.55 8.46 8.25 3h9nA1 SER 131 HA 0.06 0.24 0.80 -0.75 4.49 4.83 3h9nA1 SER 131 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 3h9nA1 SER 131 HB3 0.04 0.03 0.15 -0.04 3.93 4.10 3h9nA1 ASN 132 H 0.04 -0.14 0.09 -0.55 8.53 7.97 3h9nA1 ASN 132 HA 0.03 0.26 1.02 -0.75 4.76 5.32 3h9nA1 ASN 132 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 3h9nA1 ASN 132 HB3 -0.00 0.11 -0.03 -0.04 2.79 2.82 3h9nA1 ASN 132 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 3h9nA1 ASN 132 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3h9nA1 ASP 133 H 0.04 0.23 0.15 -0.55 8.40 8.27 3h9nA1 ASP 133 HA -0.04 0.20 0.88 -0.75 4.63 4.92 3h9nA1 ASP 133 HB2 0.08 0.04 0.13 -0.04 2.71 2.91 3h9nA1 ASP 133 HB3 -0.30 0.04 -0.02 -0.04 2.70 2.39 3h9nA1 VAL 134 H -0.19 0.35 0.16 -0.55 8.24 8.02 3h9nA1 VAL 134 HA -0.17 0.09 0.87 -0.75 4.13 4.16 3h9nA1 VAL 134 HB -0.11 0.03 -0.07 -0.04 2.12 1.93 3h9nA1 VAL 134 HG13 -0.16 0.01 -0.46 -0.04 0.97 0.32 3h9nA1 VAL 134 HG23 -0.09 -0.03 -0.45 -0.04 0.95 0.34 3h9nA1 LEU 135 H -0.23 0.83 0.23 -0.55 8.37 8.65 3h9nA1 LEU 135 HA -0.29 0.14 0.63 -0.75 4.35 4.07 3h9nA1 LEU 135 HB2 -0.20 -0.05 0.09 -0.04 1.64 1.44 3h9nA1 LEU 135 HB3 -0.19 0.03 -0.09 -0.04 1.64 1.35 3h9nA1 LEU 135 HG -0.23 -0.05 -0.11 -0.04 1.64 1.21 3h9nA1 LEU 135 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.66 3h9nA1 LEU 135 HD23 -0.46 0.01 -0.11 -0.04 0.89 0.28 3h9nA1 VAL 136 H -0.15 0.81 0.21 -0.55 8.24 8.56 3h9nA1 VAL 136 HA -0.08 0.17 0.81 -0.75 4.13 4.27 3h9nA1 VAL 136 HB -0.07 -0.16 0.20 -0.04 2.12 2.06 3h9nA1 VAL 136 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 3h9nA1 VAL 136 HG23 -0.08 0.05 -0.04 -0.04 0.95 0.83 3h9nA1 VAL 137 H -0.05 0.77 0.30 -0.55 8.24 8.70 3h9nA1 VAL 137 HA -0.03 0.16 0.81 -0.75 4.13 4.31 3h9nA1 VAL 137 HB -0.00 -0.07 0.03 -0.04 2.12 2.03 3h9nA1 VAL 137 HG13 0.02 0.02 -0.51 -0.04 0.97 0.46 3h9nA1 VAL 137 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.56 3h9nA1 LYS 138 H -0.01 0.73 0.22 -0.55 8.42 8.81 3h9nA1 LYS 138 HA 0.01 0.08 0.78 -0.75 4.32 4.44 3h9nA1 LYS 138 HB2 -0.01 -0.06 0.15 -0.04 1.87 1.91 3h9nA1 LYS 138 HB3 -0.00 -0.01 0.30 -0.04 1.79 2.04 3h9nA1 LYS 138 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 3h9nA1 LYS 138 HG3 0.01 0.23 -0.08 -0.04 1.46 1.58 3h9nA1 LYS 138 HD2 0.01 0.03 0.09 -0.04 1.69 1.77 3h9nA1 LYS 138 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.59 3h9nA1 LYS 138 HE2 0.01 -0.08 0.01 -0.04 2.99 2.88 3h9nA1 LYS 138 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 3h9nA1 ALA 139 H 0.04 0.43 0.26 -0.55 8.40 8.58 3h9nA1 ALA 139 HA 0.06 0.03 0.39 -0.75 4.34 4.07 3h9nA1 ALA 139 HB3 0.09 -0.03 -0.13 -0.04 1.41 1.29 3h9nA1 ASN 140 H 0.04 0.11 0.22 -0.55 8.53 8.35 3h9nA1 ASN 140 HA 0.00 0.09 0.48 -0.75 4.76 4.58 3h9nA1 ASN 140 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 3h9nA1 ASN 140 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 3h9nA1 ASN 140 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 3h9nA1 ASN 140 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.61 3h9nA1 THR 141 H -0.00 0.09 0.12 -0.55 8.28 7.94 3h9nA1 THR 141 HA 0.01 0.03 0.41 -0.75 4.39 4.09 3h9nA1 THR 141 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 3h9nA1 THR 141 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 3h9nA1 LYS 142 H 0.02 0.12 0.19 -0.55 8.42 8.19 3h9nA1 LYS 142 HA 0.02 0.00 0.35 -0.75 4.32 3.93 3h9nA1 LYS 142 HB2 -0.00 0.12 -0.00 -0.04 1.87 1.94 3h9nA1 LYS 142 HB3 0.00 -0.01 0.08 -0.04 1.79 1.81 3h9nA1 LYS 142 HG2 0.00 -0.08 -0.19 -0.04 1.46 1.16 3h9nA1 LYS 142 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 3h9nA1 LYS 142 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3h9nA1 LYS 142 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 3h9nA1 LYS 142 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3h9nA1 LYS 142 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3h9nA1 ASP 143 H 0.06 0.20 -0.02 -0.55 8.40 8.10 3h9nA1 ASP 143 HA 0.04 0.19 0.62 -0.75 4.63 4.72 3h9nA1 ASP 143 HB2 0.19 -0.02 0.10 -0.04 2.71 2.94 3h9nA1 ASP 143 HB3 0.09 0.11 0.01 -0.04 2.70 2.87 3h9nA1 ALA 144 H 0.10 0.17 0.14 -0.55 8.40 8.27 3h9nA1 ALA 144 HA -0.11 0.11 0.31 -0.75 4.34 3.89 3h9nA1 ALA 144 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 3h9nA1 PHE 145 H 0.23 0.06 -0.40 -0.55 8.34 7.68 3h9nA1 PHE 145 HA 0.02 0.26 0.94 -0.75 4.62 5.08 3h9nA1 PHE 145 HB2 -0.01 0.06 -0.04 -0.04 3.15 3.12 3h9nA1 PHE 145 HB3 -0.01 -0.01 0.13 -0.04 3.06 3.13 3h9nA1 PHE 145 HD2 -0.13 0.02 -0.11 -0.04 7.28 7.02 3h9nA1 PHE 145 HE2 -0.22 0.00 -0.19 -0.04 7.38 6.93 3h9nA1 PHE 145 HZ -0.13 0.01 -0.14 -0.04 7.32 7.03 3h9nA1 GLY 146 H 0.05 0.58 -0.21 -0.55 8.43 8.31 3h9nA1 GLY 146 HA2 0.05 0.04 0.27 -0.51 4.01 3.86 3h9nA1 GLY 146 HA3 0.06 0.01 0.32 -0.51 4.01 3.89 3h9nA1 LYS 147 H 0.14 -0.01 -0.39 -0.55 8.42 7.61 3h9nA1 LYS 147 HA 0.07 0.14 0.82 -0.75 4.32 4.61 3h9nA1 LYS 147 HB2 0.13 -0.04 -0.05 -0.04 1.87 1.86 3h9nA1 LYS 147 HB3 0.09 0.06 0.02 -0.04 1.79 1.91 3h9nA1 LYS 147 HG2 0.09 0.00 -0.02 -0.04 1.46 1.49 3h9nA1 LYS 147 HG3 0.15 0.10 -0.12 -0.04 1.46 1.54 3h9nA1 LYS 147 HD2 0.08 0.07 0.04 -0.04 1.69 1.84 3h9nA1 LYS 147 HD3 0.09 -0.00 0.01 -0.04 1.68 1.74 3h9nA1 LYS 147 HE2 0.05 -0.05 0.05 -0.04 2.99 3.00 3h9nA1 LYS 147 HE3 0.02 -0.07 0.13 -0.04 2.99 3.03 3h9nA1 GLN 148 H 0.05 0.10 0.23 -0.55 8.47 8.31 3h9nA1 GLN 148 HA 0.04 0.18 0.74 -0.75 4.36 4.57 3h9nA1 GLN 148 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 3h9nA1 GLN 148 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 3h9nA1 GLN 148 HG2 0.03 0.02 -0.04 -0.04 2.40 2.38 3h9nA1 GLN 148 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 3h9nA1 GLN 148 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 3h9nA1 GLN 148 HE22 0.03 0.04 -0.10 -0.04 7.69 7.61 3h9nA1 GLU 149 H 0.05 0.08 0.20 -0.55 8.60 8.38 3h9nA1 GLU 149 HA 0.03 0.26 0.97 -0.75 4.29 4.80 3h9nA1 GLU 149 HB2 0.02 0.05 -0.15 -0.04 2.09 1.96 3h9nA1 GLU 149 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 3h9nA1 GLU 149 HG2 0.01 -0.06 -0.29 -0.04 2.34 1.95 3h9nA1 GLU 149 HG3 0.00 0.16 0.01 -0.04 2.34 2.47 3h9nA1 ARG 150 H 0.02 0.66 0.32 -0.55 8.46 8.90 3h9nA1 ARG 150 HA 0.08 0.17 0.95 -0.75 4.34 4.78 3h9nA1 ARG 150 HB2 0.06 -0.01 -0.02 -0.04 1.90 1.88 3h9nA1 ARG 150 HB3 0.10 0.03 -0.13 -0.04 1.80 1.76 3h9nA1 ARG 150 HG2 0.15 0.06 -0.08 -0.04 1.67 1.76 3h9nA1 ARG 150 HG3 0.12 -0.08 -0.38 -0.04 1.67 1.29 3h9nA1 ARG 150 HD2 0.18 0.01 -0.17 -0.04 3.22 3.19 3h9nA1 ARG 150 HD3 0.28 0.03 -0.12 -0.04 3.22 3.37 3h9nA1 LEU 151 H 0.04 0.21 0.08 -0.55 8.37 8.17 3h9nA1 LEU 151 HA -0.11 0.27 0.88 -0.75 4.35 4.64 3h9nA1 LEU 151 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.71 3h9nA1 LEU 151 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.47 3h9nA1 LEU 151 HG -0.00 -0.08 -0.28 -0.04 1.64 1.24 3h9nA1 LEU 151 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 3h9nA1 LEU 151 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.72 3h9nA1 ILE 152 H -0.25 0.67 0.14 -0.55 8.25 8.26 3h9nA1 ILE 152 HA -1.08 0.23 0.90 -0.75 4.18 3.48 3h9nA1 ILE 152 HB -0.31 -0.02 0.04 -0.04 1.89 1.55 3h9nA1 ILE 152 HG12 -1.15 0.05 -0.19 -0.04 1.49 0.16 3h9nA1 ILE 152 HG13 -0.33 -0.08 -0.44 -0.04 1.21 0.31 3h9nA1 ILE 152 HG23 -0.53 0.01 -0.24 -0.04 0.93 0.13 3h9nA1 ILE 152 HD13 -0.09 0.00 -0.18 -0.04 0.88 0.57 3h9nA1 PRO 153 HA -0.18 0.15 0.54 -0.51 4.44 4.45 3h9nA1 PRO 153 HB2 -0.20 -0.05 0.08 -0.04 2.28 2.07 3h9nA1 PRO 153 HB3 -0.11 0.04 0.03 -0.04 2.02 1.93 3h9nA1 PRO 153 HG2 -0.16 0.04 0.05 -0.04 2.03 1.93 3h9nA1 PRO 153 HG3 -0.18 0.05 -0.00 -0.04 2.03 1.85 3h9nA1 PRO 153 HD2 -1.38 0.08 0.19 -0.04 3.68 2.53 3h9nA1 PRO 153 HD3 -0.91 0.35 0.22 -0.04 3.65 3.28 3h9nA1 PHE 154 H -0.04 0.63 0.20 -0.55 8.34 8.58 3h9nA1 PHE 154 HA -0.30 0.09 0.51 -0.75 4.62 4.16 3h9nA1 PHE 154 HB2 -0.35 -0.01 -0.13 -0.04 3.15 2.62 3h9nA1 PHE 154 HB3 -0.26 -0.03 0.10 -0.04 3.06 2.83 3h9nA1 PHE 154 HD2 -0.26 0.01 -0.07 -0.04 7.28 6.92 3h9nA1 PHE 154 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 3h9nA1 PHE 154 HZ 0.12 -0.00 -0.12 -0.04 7.32 7.28 3h9nA1 LEU 155 H -0.27 0.43 0.02 -0.55 8.37 8.01 3h9nA1 LEU 155 HA -0.25 0.17 0.84 -0.75 4.35 4.36 3h9nA1 LEU 155 HB2 -0.11 0.03 0.03 -0.04 1.64 1.55 3h9nA1 LEU 155 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.43 3h9nA1 LEU 155 HG -0.04 0.04 -0.03 -0.04 1.64 1.57 3h9nA1 LEU 155 HD13 -0.07 0.01 -0.24 -0.04 0.93 0.59 3h9nA1 LEU 155 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 3h9nA1 TYR 156 H -0.22 0.17 0.10 -0.55 8.29 7.80 3h9nA1 TYR 156 HA -0.17 0.25 0.55 -0.75 4.56 4.44 3h9nA1 TYR 156 HB2 -0.15 -0.03 0.15 -0.04 3.06 2.99 3h9nA1 TYR 156 HB3 -0.10 0.06 -0.02 -0.04 2.98 2.88 3h9nA1 TYR 156 HD2 -0.17 0.10 -0.00 -0.04 7.15 7.04 3h9nA1 TYR 156 HE2 -0.05 -0.03 -0.14 -0.04 6.85 6.59 3h9nA1 GLU 157 H 0.12 0.65 0.20 -0.55 8.60 9.03 3h9nA1 GLU 157 HA 0.06 0.06 0.38 -0.75 4.29 4.04 3h9nA1 GLU 157 HB2 0.03 0.24 0.51 -0.04 2.09 2.82 3h9nA1 GLU 157 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 3h9nA1 GLU 157 HG2 0.05 -0.07 -0.39 -0.04 2.34 1.89 3h9nA1 GLU 157 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.26 3h9nA1 GLN 158 H 0.01 0.26 -0.30 -0.55 8.47 7.89 3h9nA1 GLN 158 HA 0.03 0.16 0.55 -0.75 4.36 4.35 3h9nA1 GLN 158 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 3h9nA1 GLN 158 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 3h9nA1 GLN 158 HG2 -0.00 -0.04 -0.07 -0.04 2.40 2.25 3h9nA1 GLN 158 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 3h9nA1 GLN 158 HE21 0.01 0.03 0.05 -0.04 6.97 7.02 3h9nA1 GLN 158 HE22 -0.02 -0.15 -0.19 -0.04 7.69 7.29 3h9nA1 VAL 159 H -0.02 0.25 -0.19 -0.55 8.24 7.74 3h9nA1 VAL 159 HA 0.12 0.26 0.99 -0.75 4.13 4.75 3h9nA1 VAL 159 HB -0.09 -0.05 0.19 -0.04 2.12 2.12 3h9nA1 VAL 159 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.67 3h9nA1 VAL 159 HG23 0.12 -0.01 -0.12 -0.04 0.95 0.91 3h9nA1 VAL 160 H -0.15 0.53 0.16 -0.55 8.24 8.23 3h9nA1 VAL 160 HA -0.03 0.14 0.69 -0.75 4.13 4.18 3h9nA1 VAL 160 HB -0.57 -0.07 -0.09 -0.04 2.12 1.34 3h9nA1 VAL 160 HG13 -0.04 0.00 -0.27 -0.04 0.97 0.63 3h9nA1 VAL 160 HG23 -0.12 0.00 -0.07 -0.04 0.95 0.72 3h9nA1 LYS 161 H 0.06 0.52 0.35 -0.55 8.42 8.79 3h9nA1 LYS 161 HA 0.08 0.03 0.56 -0.75 4.32 4.24 3h9nA1 LYS 161 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 3h9nA1 LYS 161 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.75 3h9nA1 LYS 161 HG2 0.07 0.01 -0.14 -0.04 1.46 1.36 3h9nA1 LYS 161 HG3 0.07 -0.04 -0.13 -0.04 1.46 1.31 3h9nA1 LYS 161 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 3h9nA1 LYS 161 HD3 0.05 0.09 -0.12 -0.04 1.68 1.67 3h9nA1 LYS 161 HE2 0.06 0.00 -0.11 -0.04 2.99 2.90 3h9nA1 LYS 161 HE3 0.06 -0.10 -0.04 -0.04 2.99 2.87 3h9nA1 ARG 162 H 0.10 0.40 0.23 -0.55 8.46 8.63 3h9nA1 ARG 162 HA 0.15 0.14 0.66 -0.75 4.34 4.53 3h9nA1 ARG 162 HB2 0.07 -0.06 -0.06 -0.04 1.90 1.82 3h9nA1 ARG 162 HB3 0.08 0.04 -0.05 -0.04 1.80 1.82 3h9nA1 ARG 162 HG2 0.05 0.06 0.07 -0.04 1.67 1.81 3h9nA1 ARG 162 HG3 0.06 -0.01 -0.51 -0.04 1.67 1.17 3h9nA1 ARG 162 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.17 3h9nA1 ARG 162 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 3h9nA1 VAL 163 H 0.14 0.26 0.18 -0.55 8.24 8.27 3h9nA1 VAL 163 HA 0.14 0.26 0.97 -0.75 4.13 4.74 3h9nA1 VAL 163 HB 0.25 -0.03 0.07 -0.04 2.12 2.36 3h9nA1 VAL 163 HG13 0.24 -0.01 -0.19 -0.04 0.97 0.97 3h9nA1 VAL 163 HG23 0.31 -0.00 -0.18 -0.04 0.95 1.04 3h9nA1 ASP 164 H 0.09 0.75 0.18 -0.55 8.40 8.88 3h9nA1 ASP 164 HA 0.08 0.13 0.86 -0.75 4.63 4.94 3h9nA1 ASP 164 HB2 0.06 0.06 -0.15 -0.04 2.71 2.64 3h9nA1 ASP 164 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 3h9nA1 LEU 165 H 0.09 0.23 0.07 -0.55 8.37 8.21 3h9nA1 LEU 165 HA 0.04 0.14 0.55 -0.75 4.35 4.33 3h9nA1 LEU 165 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 3h9nA1 LEU 165 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 3h9nA1 LEU 165 HG -0.02 0.13 0.04 -0.04 1.64 1.75 3h9nA1 LEU 165 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.78 3h9nA1 LEU 165 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3h9nA1 THR 166 H 0.05 0.02 -0.23 -0.55 8.28 7.58 3h9nA1 THR 166 HA 0.04 0.09 0.37 -0.75 4.39 4.13 3h9nA1 THR 166 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 3h9nA1 THR 166 HG23 0.03 0.02 -0.19 -0.04 1.22 1.03 3h9nA1 THR 167 H 0.03 0.15 -0.41 -0.55 8.28 7.50 3h9nA1 THR 167 HA 0.02 0.23 0.79 -0.75 4.39 4.68 3h9nA1 THR 167 HB 0.02 0.04 0.14 -0.04 4.32 4.47 3h9nA1 THR 167 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 3h9nA1 LYS 168 H 0.03 0.27 -0.30 -0.55 8.42 7.86 3h9nA1 LYS 168 HA 0.03 -0.03 0.38 -0.75 4.32 3.94 3h9nA1 LYS 168 HB2 0.01 0.04 -0.09 -0.04 1.87 1.78 3h9nA1 LYS 168 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 3h9nA1 LYS 168 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 3h9nA1 LYS 168 HG3 0.01 0.01 -0.04 -0.04 1.46 1.41 3h9nA1 LYS 168 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 3h9nA1 LYS 168 HD3 -0.00 0.08 -0.04 -0.04 1.68 1.67 3h9nA1 LYS 168 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3h9nA1 LYS 168 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3h9nA1 THR 169 H 0.04 0.46 0.06 -0.55 8.28 8.29 3h9nA1 THR 169 HA 0.03 0.24 1.18 -0.75 4.39 5.09 3h9nA1 THR 169 HB 0.03 0.11 0.00 -0.04 4.32 4.42 3h9nA1 THR 169 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 3h9nA1 ILE 170 H 0.04 0.83 0.33 -0.55 8.25 8.90 3h9nA1 ILE 170 HA 0.08 0.19 1.07 -0.75 4.18 4.76 3h9nA1 ILE 170 HB 0.03 0.01 -0.00 -0.04 1.89 1.89 3h9nA1 ILE 170 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.43 3h9nA1 ILE 170 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.82 3h9nA1 ILE 170 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 3h9nA1 ILE 170 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 3h9nA1 GLU 171 H 0.08 0.56 0.28 -0.55 8.60 8.98 3h9nA1 GLU 171 HA 0.07 0.42 0.98 -0.75 4.29 5.00 3h9nA1 GLU 171 HB2 0.06 0.03 0.01 -0.04 2.09 2.15 3h9nA1 GLU 171 HB3 0.07 -0.11 0.17 -0.04 1.99 2.08 3h9nA1 GLU 171 HG2 0.08 -0.08 -0.29 -0.04 2.34 2.00 3h9nA1 GLU 171 HG3 0.07 0.12 -0.05 -0.04 2.34 2.44 3h9nA1 VAL 172 H 0.09 0.48 0.29 -0.55 8.24 8.55 3h9nA1 VAL 172 HA 0.07 0.15 1.16 -0.75 4.13 4.76 3h9nA1 VAL 172 HB 0.10 0.06 -0.09 -0.04 2.12 2.14 3h9nA1 VAL 172 HG13 0.01 -0.03 -0.37 -0.04 0.97 0.54 3h9nA1 VAL 172 HG23 0.13 -0.02 -0.19 -0.04 0.95 0.83 3h9nA1 ASP 173 H 0.13 0.72 0.21 -0.55 8.40 8.91 3h9nA1 ASP 173 HA 0.13 -0.06 0.88 -0.75 4.63 4.83 3h9nA1 ASP 173 HB2 0.09 -0.02 0.08 -0.04 2.71 2.81 3h9nA1 ASP 173 HB3 0.11 0.21 0.25 -0.04 2.70 3.22 3h9nA1 TRP 174 H 0.23 0.20 -0.20 -0.55 7.97 7.65 3h9nA1 TRP 174 HA -0.01 0.15 0.87 -0.75 4.62 4.89 3h9nA1 TRP 174 HB2 -0.00 -0.02 -0.26 -0.04 3.23 2.91 3h9nA1 TRP 174 HB3 0.00 -0.02 -0.04 -0.04 3.23 3.13 3h9nA1 TRP 174 HD1 -0.02 -0.01 -0.21 -0.04 7.22 6.94 3h9nA1 TRP 174 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.04 3h9nA1 TRP 174 HE3 -0.01 0.10 0.08 -0.04 7.59 7.72 3h9nA1 TRP 174 HZ2 -0.02 0.01 0.04 -0.04 7.44 7.44 3h9nA1 TRP 174 HZ3 -0.02 -0.02 0.04 -0.04 7.13 7.10 3h9nA1 TRP 174 HH2 -0.01 -0.03 0.04 -0.04 7.19 7.14 3h9nA1 ASP 175 H -0.47 0.15 0.05 -0.55 8.40 7.59 3h9nA1 ASP 175 HA -0.17 -0.05 0.35 -0.75 4.63 4.01 3h9nA1 ASP 175 HB2 -0.49 0.01 0.06 -0.04 2.71 2.24 3h9nA1 ASP 175 HB3 -0.33 0.04 -0.14 -0.04 2.70 2.24 3h9nA1 ALA 176 H -0.40 0.05 0.19 -0.55 8.40 7.70 3h9nA1 ALA 176 HA -0.24 0.16 0.50 -0.75 4.34 4.00 3h9nA1 ALA 176 HB3 -0.92 -0.02 0.08 -0.04 1.41 0.51 3h9nA1 GLY 177 H -0.84 0.17 0.07 -0.55 8.43 7.29 3h9nA1 GLY 177 HA2 -0.30 0.21 0.45 -0.51 4.01 3.85 3h9nA1 GLY 177 HA3 -0.78 0.04 0.26 -0.51 4.01 3.02 3h9nA1 PHE 178 H 0.06 0.20 0.12 -0.55 8.34 8.16 3h9nA1 PHE 178 HA -0.13 0.10 0.40 -0.75 4.62 4.24 3h9nA1 PHE 178 HB2 -0.06 0.03 0.13 -0.04 3.15 3.20 3h9nA1 PHE 178 HB3 -0.02 -0.03 0.14 -0.04 3.06 3.11 3h9nA1 PHE 178 HD2 -0.03 -0.01 0.00 -0.04 7.28 7.20 3h9nA1 PHE 178 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 3h9nA1 PHE 178 HZ -0.01 0.00 -0.02 -0.04 7.32 7.24 3h9nA1 LEU 179 H 0.05 0.06 -0.15 -0.55 8.37 7.78 3h9nA1 LEU 179 HA -0.42 0.23 0.60 -0.75 4.35 4.01 3h9nA1 LEU 179 HB2 0.18 -0.02 0.02 -0.04 1.64 1.78 3h9nA1 LEU 179 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 3h9nA1 LEU 179 HG 0.10 -0.08 -0.05 -0.04 1.64 1.57 3h9nA1 LEU 179 HD13 0.08 0.01 -0.00 -0.04 0.93 0.98 3h9nA1 LEU 179 HD23 -0.25 0.03 -0.04 -0.04 0.89 0.59 3h9nA1 GLU 180 H -0.32 0.31 -0.57 -0.55 8.60 7.47 3h9nA1 GLU 180 HA 0.10 -0.01 0.36 -0.75 4.29 3.99 3h9nA1 GLU 180 HB2 -0.72 -0.17 0.12 -0.04 2.09 1.27 3h9nA1 GLU 180 HB3 -0.45 0.05 0.06 -0.04 1.99 1.61 3h9nA1 GLU 180 HG2 -0.22 0.30 -0.04 -0.04 2.34 2.33 3h9nA1 GLU 180 HG3 -0.16 -0.03 0.06 -0.04 2.34 2.17 3h9nA1 HIS 181 H 0.03 0.06 0.18 -0.55 8.41 8.14 3h9nA1 HIS 181 HA -0.19 0.09 0.53 -0.75 4.63 4.30 3h9nA1 HIS 181 HB2 -0.07 0.03 0.11 -0.04 3.26 3.29 3h9nA1 HIS 181 HB3 -0.06 -0.03 0.08 -0.04 3.20 3.15 3h9nA1 HIS 181 HD2 0.01 -0.06 -0.49 -0.04 6.97 6.38 3h9nA1 HIS 181 HE1 -0.34 -0.03 -0.02 -0.04 7.75 7.32 3h9nA1 HIS 182 H -0.52 0.17 0.12 -0.55 8.41 7.64 3h9nA1 HIS 182 HA -0.01 0.14 0.96 -0.75 4.63 4.97 3h9nA1 HIS 182 HB2 -0.11 0.00 0.08 -0.04 3.26 3.19 3h9nA1 HIS 182 HB3 0.04 -0.03 -0.04 -0.04 3.20 3.13 3h9nA1 HIS 182 HD2 -0.02 -0.07 -0.06 -0.04 6.97 6.77 3h9nA1 HIS 182 HE1 -0.16 0.05 -0.00 -0.04 7.75 7.59 3h9nA1 HIS 183 H 0.01 0.12 0.08 -0.55 8.41 8.08 3h9nA1 HIS 183 HA 0.12 0.07 0.34 -0.75 4.63 4.41 3h9nA1 HIS 183 HB2 0.06 -0.04 -0.04 -0.04 3.26 3.21 3h9nA1 HIS 183 HB3 0.05 0.04 0.07 -0.04 3.20 3.31 3h9nA1 HIS 183 HD2 0.04 0.02 0.01 -0.04 6.97 6.99 3h9nA1 HIS 183 HE1 0.05 -0.05 -0.03 -0.04 7.75 7.67 3h9nA1 HIS 184 H 0.23 0.06 0.06 -0.55 8.41 8.21 3h9nA1 HIS 184 HA 0.07 -0.00 0.23 -0.75 4.63 4.17 3h9nA1 HIS 184 HB2 0.06 -0.06 0.05 -0.04 3.26 3.28 3h9nA1 HIS 184 HB3 0.23 0.22 -0.45 -0.04 3.20 3.16 3h9nA1 HIS 184 HD2 0.07 -0.03 0.05 -0.04 6.97 7.01 3h9nA1 HIS 184 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73