============================================================================= 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. PHE 5 1.000 98.113 50.676 10.720 -99.200 -91.000 HIS 14 0.900 88.468 33.057 -9.657 -99.200 -91.000 PHE 15 1.000 93.176 28.963 -14.558 -99.200 -91.000 PHE 16 1.000 84.790 30.075 -14.301 -99.200 -91.000 TYR 24 0.840 94.752 39.100 -13.609 -99.200 -91.000 TYR 28 0.840 96.011 46.070 -6.262 -99.200 -91.000 PHE 29 1.000 91.339 41.537 -1.052 -99.200 -91.000 HIS 30 0.900 95.363 49.497 4.575 -99.200 -91.000 PHE 35 1.000 92.966 49.303 -2.060 -99.200 -91.000 PHE 38 1.000 92.442 43.990 -15.550 -99.200 -91.000 TYR 45 0.840 93.997 47.768 -12.061 -99.200 -91.000 TRP 59 1.040 97.503 51.871 -10.848 -99.200 -91.000 TRP6 59 1.020 97.215 49.992 -9.436 -99.200 -91.000 TYR 76 0.840 99.067 35.630 -12.885 -99.200 -91.000 HIS 79 0.900 103.571 30.676 -18.146 -99.200 -91.000 TYR 81 0.840 94.554 24.801 -16.041 -99.200 -91.000 PHE 87 1.000 103.189 21.240 -10.387 -99.200 -91.000 HIS 94 0.900 94.897 5.420 -6.032 -99.200 -91.000 TYR 100 0.840 87.297 4.928 12.792 -99.200 -91.000 HIS 109 0.900 73.869 1.988 23.637 -99.200 -91.000 HIS 110 0.900 73.533 5.449 21.037 -99.200 -91.000 PHE 120 1.000 89.573 12.727 -0.050 -99.200 -91.000 TYR 121 0.840 94.561 17.841 -4.862 -99.200 -91.000 TRP 129 1.040 78.574 5.042 6.046 -99.200 -91.000 TRP6 129 1.020 79.731 3.099 6.710 -99.200 -91.000 PHE 130 1.000 75.775 1.364 -1.026 -99.200 -91.000 TRP 151 1.040 99.266 20.858 -2.510 -99.200 -91.000 TRP6 151 1.020 98.305 21.459 -4.573 -99.200 -91.000 PHE 153 1.000 90.940 18.476 -0.514 -99.200 -91.000 TYR 169 0.840 75.904 -1.586 9.570 -99.200 -91.000 HIS 175 0.900 89.832 11.080 -4.976 -99.200 -91.000 TRP 186 1.040 82.691 -2.503 11.721 -99.200 -91.000 TRP6 186 1.020 80.555 -2.690 12.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q6wE1 THR 3 HA -0.01 -0.10 0.16 -0.75 4.39 3.68 2q6wE1 THR 3 HB -0.02 0.04 -0.02 -0.04 4.32 4.29 2q6wE1 THR 3 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2q6wE1 ARG 4 H -0.00 0.00 0.07 -0.55 8.46 7.98 2q6wE1 ARG 4 HA 0.00 0.01 0.45 -0.75 4.34 4.05 2q6wE1 ARG 4 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 2q6wE1 ARG 4 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2q6wE1 ARG 4 HG2 0.02 -0.01 0.11 -0.04 1.67 1.75 2q6wE1 ARG 4 HG3 0.01 -0.06 0.14 -0.04 1.67 1.71 2q6wE1 ARG 4 HD2 0.04 0.03 0.04 -0.04 3.22 3.28 2q6wE1 ARG 4 HD3 0.03 -0.02 0.04 -0.04 3.22 3.22 2q6wE1 PRO 5 HA -0.17 0.10 0.53 -0.51 4.44 4.40 2q6wE1 PRO 5 HB2 -0.45 0.02 -0.01 -0.04 2.28 1.79 2q6wE1 PRO 5 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 2q6wE1 PRO 5 HG2 0.13 -0.00 0.00 -0.04 2.03 2.12 2q6wE1 PRO 5 HG3 0.13 0.02 0.06 -0.04 2.03 2.19 2q6wE1 PRO 5 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 2q6wE1 PRO 5 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 2q6wE1 ARG 6 H -0.42 0.18 0.19 -0.55 8.46 7.86 2q6wE1 ARG 6 HA -0.31 0.19 0.92 -0.75 4.34 4.38 2q6wE1 ARG 6 HB2 -0.17 0.00 0.03 -0.04 1.90 1.72 2q6wE1 ARG 6 HB3 -0.15 -0.04 -0.15 -0.04 1.80 1.41 2q6wE1 ARG 6 HG2 -0.07 -0.02 -0.06 -0.04 1.67 1.48 2q6wE1 ARG 6 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 2q6wE1 ARG 6 HD2 -0.11 0.19 -0.64 -0.04 3.22 2.61 2q6wE1 ARG 6 HD3 -0.08 0.04 -0.16 -0.04 3.22 2.98 2q6wE1 PHE 7 H -0.04 0.29 0.14 -0.55 8.34 8.18 2q6wE1 PHE 7 HA -0.09 0.06 0.82 -0.75 4.62 4.65 2q6wE1 PHE 7 HB2 0.08 0.02 0.05 -0.04 3.15 3.26 2q6wE1 PHE 7 HB3 0.19 -0.01 -0.01 -0.04 3.06 3.18 2q6wE1 PHE 7 HD2 0.07 0.00 -0.06 -0.04 7.28 7.25 2q6wE1 PHE 7 HE2 0.03 0.02 -0.10 -0.04 7.38 7.30 2q6wE1 PHE 7 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 2q6wE1 LEU 8 H -0.14 0.17 0.16 -0.55 8.37 8.01 2q6wE1 LEU 8 HA 0.07 0.21 0.87 -0.75 4.35 4.75 2q6wE1 LEU 8 HB2 -0.03 0.03 -0.14 -0.04 1.64 1.47 2q6wE1 LEU 8 HB3 -0.04 -0.11 0.14 -0.04 1.64 1.59 2q6wE1 LEU 8 HG 0.05 0.02 -0.38 -0.04 1.64 1.29 2q6wE1 LEU 8 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2q6wE1 LEU 8 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 2q6wE1 GLU 9 H 0.15 0.26 0.15 -0.55 8.60 8.61 2q6wE1 GLU 9 HA 0.32 0.25 0.91 -0.75 4.29 5.02 2q6wE1 GLU 9 HB2 0.22 -0.03 0.11 -0.04 2.09 2.35 2q6wE1 GLU 9 HB3 0.18 0.01 0.11 -0.04 1.99 2.25 2q6wE1 GLU 9 HG2 0.23 -0.02 0.01 -0.04 2.34 2.51 2q6wE1 GLU 9 HG3 0.31 0.04 -0.00 -0.04 2.34 2.64 2q6wE1 LEU 10 H 0.29 0.65 0.20 -0.55 8.37 8.96 2q6wE1 LEU 10 HA 0.10 0.18 0.92 -0.75 4.35 4.80 2q6wE1 LEU 10 HB2 0.04 0.02 -0.12 -0.04 1.64 1.54 2q6wE1 LEU 10 HB3 0.16 -0.02 -0.04 -0.04 1.64 1.69 2q6wE1 LEU 10 HG 0.01 -0.04 -0.40 -0.04 1.64 1.17 2q6wE1 LEU 10 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 2q6wE1 LEU 10 HD23 -0.45 -0.00 -0.14 -0.04 0.89 0.26 2q6wE1 ARG 11 H 0.08 0.26 0.15 -0.55 8.46 8.40 2q6wE1 ARG 11 HA 0.02 0.35 0.89 -0.75 4.34 4.83 2q6wE1 ARG 11 HB2 -0.08 -0.02 -0.08 -0.04 1.90 1.68 2q6wE1 ARG 11 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.80 2q6wE1 ARG 11 HG2 -0.23 -0.06 -0.17 -0.04 1.67 1.18 2q6wE1 ARG 11 HG3 -0.91 0.07 0.00 -0.04 1.67 0.79 2q6wE1 ARG 11 HD2 -0.26 -0.02 -0.07 -0.04 3.22 2.83 2q6wE1 ARG 11 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 2q6wE1 LYS 12 H 0.12 0.53 0.22 -0.55 8.42 8.74 2q6wE1 LYS 12 HA 0.07 0.21 0.76 -0.75 4.32 4.60 2q6wE1 LYS 12 HB2 0.26 -0.06 0.07 -0.04 1.87 2.11 2q6wE1 LYS 12 HB3 0.10 0.04 -0.08 -0.04 1.79 1.80 2q6wE1 LYS 12 HG2 0.02 0.06 0.01 -0.04 1.46 1.52 2q6wE1 LYS 12 HG3 0.05 -0.05 -0.41 -0.04 1.46 1.01 2q6wE1 LYS 12 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.54 2q6wE1 LYS 12 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2q6wE1 LYS 12 HE2 -0.10 0.03 -0.06 -0.04 2.99 2.82 2q6wE1 LYS 12 HE3 -0.32 -0.01 -0.12 -0.04 2.99 2.50 2q6wE1 SER 13 H 0.09 0.23 0.08 -0.55 8.46 8.31 2q6wE1 SER 13 HA -0.03 0.32 1.12 -0.75 4.49 5.15 2q6wE1 SER 13 HB2 0.35 0.00 0.10 -0.04 3.95 4.36 2q6wE1 SER 13 HB3 0.25 -0.00 0.09 -0.04 3.93 4.23 2q6wE1 GLU 14 H -0.01 0.83 0.37 -0.55 8.60 9.24 2q6wE1 GLU 14 HA 0.05 0.18 0.82 -0.75 4.29 4.59 2q6wE1 GLU 14 HB2 0.17 -0.10 0.09 -0.04 2.09 2.20 2q6wE1 GLU 14 HB3 0.01 0.05 -0.11 -0.04 1.99 1.90 2q6wE1 GLU 14 HG2 0.08 0.03 -0.31 -0.04 2.34 2.10 2q6wE1 GLU 14 HG3 0.09 0.08 -0.24 -0.04 2.34 2.23 2q6wE1 CYS 15 H -0.08 0.26 0.15 -0.55 8.50 8.28 2q6wE1 CYS 15 HA -0.00 0.24 0.99 -0.75 4.58 5.06 2q6wE1 CYS 15 HB2 0.09 0.02 0.13 -0.04 2.97 3.17 2q6wE1 CYS 15 HB3 -0.57 0.01 -0.02 -0.04 2.97 2.36 2q6wE1 HIS 16 H -0.03 0.72 0.35 -0.55 8.41 8.90 2q6wE1 HIS 16 HA -0.16 0.18 1.01 -0.75 4.63 4.90 2q6wE1 HIS 16 HB2 0.13 -0.11 0.13 -0.04 3.26 3.37 2q6wE1 HIS 16 HB3 -0.23 0.04 -0.02 -0.04 3.20 2.94 2q6wE1 HIS 16 HD2 0.02 0.14 -0.31 -0.04 6.97 6.77 2q6wE1 HIS 16 HE1 0.03 0.01 -0.08 -0.04 7.75 7.67 2q6wE1 PHE 17 H -0.09 0.24 0.17 -0.55 8.34 8.10 2q6wE1 PHE 17 HA 0.07 0.27 0.77 -0.75 4.62 4.97 2q6wE1 PHE 17 HB2 0.03 -0.07 0.13 -0.04 3.15 3.20 2q6wE1 PHE 17 HB3 -0.03 0.33 0.03 -0.04 3.06 3.35 2q6wE1 PHE 17 HD2 -0.07 0.06 -0.06 -0.04 7.28 7.17 2q6wE1 PHE 17 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.12 2q6wE1 PHE 17 HZ 0.04 0.05 -0.07 -0.04 7.32 7.30 2q6wE1 PHE 18 H 0.35 0.78 0.29 -0.55 8.34 9.19 2q6wE1 PHE 18 HA 0.09 0.09 0.78 -0.75 4.62 4.83 2q6wE1 PHE 18 HB2 0.03 -0.05 0.04 -0.04 3.15 3.12 2q6wE1 PHE 18 HB3 0.04 -0.03 0.03 -0.04 3.06 3.06 2q6wE1 PHE 18 HD2 0.03 0.14 -0.17 -0.04 7.28 7.23 2q6wE1 PHE 18 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 2q6wE1 PHE 18 HZ -0.04 -0.02 -0.11 -0.04 7.32 7.11 2q6wE1 ASN 19 H 0.14 0.15 0.08 -0.55 8.53 8.36 2q6wE1 GLY 20 H 0.07 0.11 -0.10 -0.55 8.43 7.97 2q6wE1 GLY 20 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 2q6wE1 GLY 20 HA3 -0.01 0.02 0.46 -0.51 4.01 3.96 2q6wE1 THR 21 H -0.06 0.18 0.36 -0.55 8.28 8.21 2q6wE1 THR 21 HA -0.02 0.10 0.38 -0.75 4.39 4.09 2q6wE1 THR 21 HB -0.40 -0.08 -0.12 -0.04 4.32 3.68 2q6wE1 THR 21 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.10 2q6wE1 GLU 22 H 0.02 0.56 0.16 -0.55 8.60 8.80 2q6wE1 GLU 22 HA 0.02 0.00 0.45 -0.75 4.29 4.01 2q6wE1 ARG 23 H 0.14 0.41 -0.03 -0.55 8.46 8.43 2q6wE1 ARG 23 HA 0.05 0.18 0.91 -0.75 4.34 4.72 2q6wE1 VAL 24 H 0.07 0.27 0.12 -0.55 8.24 8.15 2q6wE1 VAL 24 HA 0.01 0.42 0.93 -0.75 4.13 4.74 2q6wE1 VAL 24 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 2q6wE1 VAL 24 HG13 -0.27 -0.03 -0.12 -0.04 0.97 0.51 2q6wE1 VAL 24 HG23 0.15 0.05 -0.15 -0.04 0.95 0.96 2q6wE1 ARG 25 H 0.16 0.79 0.27 -0.55 8.46 9.13 2q6wE1 ARG 25 HA 0.09 0.09 0.88 -0.75 4.34 4.65 2q6wE1 ARG 25 HB2 0.11 0.05 -0.01 -0.04 1.90 2.00 2q6wE1 ARG 25 HB3 0.23 -0.01 0.09 -0.04 1.80 2.06 2q6wE1 ARG 25 HG2 0.01 0.01 -0.17 -0.04 1.67 1.48 2q6wE1 ARG 25 HG3 0.04 -0.13 0.11 -0.04 1.67 1.64 2q6wE1 ARG 25 HD2 -0.05 -0.06 0.03 -0.04 3.22 3.09 2q6wE1 ARG 25 HD3 -0.05 0.06 -0.03 -0.04 3.22 3.16 2q6wE1 TYR 26 H 0.21 0.09 0.18 -0.55 8.29 8.22 2q6wE1 TYR 26 HA 0.13 0.53 1.26 -0.75 4.56 5.73 2q6wE1 TYR 26 HB2 0.13 -0.01 -0.09 -0.04 3.06 3.05 2q6wE1 TYR 26 HB3 0.17 -0.06 0.10 -0.04 2.98 3.15 2q6wE1 TYR 26 HD2 0.37 0.04 -0.16 -0.04 7.15 7.36 2q6wE1 TYR 26 HE2 -0.12 -0.01 -0.10 -0.04 6.85 6.58 2q6wE1 LEU 27 H -0.17 0.66 0.36 -0.55 8.37 8.66 2q6wE1 LEU 27 HA -0.20 0.42 1.03 -0.75 4.35 4.85 2q6wE1 LEU 27 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 2q6wE1 LEU 27 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 2q6wE1 LEU 27 HG -0.06 0.04 0.02 -0.04 1.64 1.61 2q6wE1 LEU 27 HD13 -0.02 0.06 -0.33 -0.04 0.93 0.60 2q6wE1 LEU 27 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2q6wE1 ASP 28 H -0.16 0.61 0.31 -0.55 8.40 8.61 2q6wE1 ASP 28 HA -0.14 0.17 0.86 -0.75 4.63 4.77 2q6wE1 ASP 28 HB2 -0.12 0.01 0.07 -0.04 2.71 2.63 2q6wE1 ASP 28 HB3 0.17 -0.15 0.22 -0.04 2.70 2.90 2q6wE1 ARG 29 H -0.12 0.60 0.22 -0.55 8.46 8.61 2q6wE1 ARG 29 HA -0.10 0.28 1.12 -0.75 4.34 4.89 2q6wE1 ARG 29 HB2 0.11 -0.07 0.15 -0.04 1.90 2.05 2q6wE1 ARG 29 HB3 -0.41 0.02 0.04 -0.04 1.80 1.41 2q6wE1 ARG 29 HG2 -0.04 -0.05 -0.41 -0.04 1.67 1.13 2q6wE1 ARG 29 HG3 0.06 0.06 -0.12 -0.04 1.67 1.63 2q6wE1 ARG 29 HD2 -0.09 0.02 -0.04 -0.04 3.22 3.07 2q6wE1 ARG 29 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2q6wE1 TYR 30 H -0.24 0.78 0.44 -0.55 8.29 8.73 2q6wE1 TYR 30 HA -0.09 0.26 1.02 -0.75 4.56 5.00 2q6wE1 TYR 30 HB2 -1.04 -0.15 0.18 -0.04 3.06 2.00 2q6wE1 TYR 30 HB3 -0.65 0.05 0.02 -0.04 2.98 2.36 2q6wE1 TYR 30 HD2 0.08 0.08 -0.19 -0.04 7.15 7.07 2q6wE1 TYR 30 HE2 0.41 -0.01 -0.17 -0.04 6.85 7.05 2q6wE1 PHE 31 H 0.28 0.81 0.39 -0.55 8.34 9.27 2q6wE1 PHE 31 HA 0.19 0.34 1.07 -0.75 4.62 5.46 2q6wE1 PHE 31 HB2 0.09 -0.09 -0.05 -0.04 3.15 3.05 2q6wE1 PHE 31 HB3 0.11 0.09 -0.38 -0.04 3.06 2.84 2q6wE1 PHE 31 HD2 0.02 0.06 -0.47 -0.04 7.28 6.85 2q6wE1 PHE 31 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.19 2q6wE1 PHE 31 HZ 0.01 0.00 -0.11 -0.04 7.32 7.18 2q6wE1 HIS 32 H 0.61 0.56 0.25 -0.55 8.41 9.29 2q6wE1 HIS 32 HA 0.26 0.35 0.83 -0.75 4.63 5.31 2q6wE1 HIS 32 HB2 0.09 -0.03 0.11 -0.04 3.26 3.40 2q6wE1 HIS 32 HB3 0.09 -0.08 0.15 -0.04 3.20 3.32 2q6wE1 HIS 32 HD2 0.05 -0.05 -0.05 -0.04 6.97 6.88 2q6wE1 HIS 32 HE1 0.15 -0.01 -0.08 -0.04 7.75 7.76 2q6wE1 ASN 33 H -0.17 0.96 0.29 -0.55 8.53 9.06 2q6wE1 ASN 33 HA -0.10 0.02 0.38 -0.75 4.76 4.31 2q6wE1 ASN 33 HB2 -0.04 0.08 -0.09 -0.04 2.88 2.78 2q6wE1 ASN 33 HB3 -0.04 0.01 0.23 -0.04 2.79 2.95 2q6wE1 ASN 33 HD21 0.06 0.05 0.07 -0.04 7.03 7.17 2q6wE1 ASN 33 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 2q6wE1 GLN 34 H 0.05 0.12 0.27 -0.55 8.47 8.37 2q6wE1 GLN 34 HA 0.06 0.26 0.94 -0.75 4.36 4.87 2q6wE1 GLN 34 HB2 0.03 -0.03 0.09 -0.04 2.15 2.21 2q6wE1 GLN 34 HB3 0.05 0.00 0.12 -0.04 2.02 2.15 2q6wE1 GLN 34 HG2 -0.00 0.02 0.02 -0.04 2.40 2.39 2q6wE1 GLN 34 HG3 -0.01 0.01 -0.20 -0.04 2.39 2.16 2q6wE1 GLN 34 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2q6wE1 GLN 34 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2q6wE1 GLU 35 H 0.20 0.83 0.06 -0.55 8.60 9.14 2q6wE1 GLU 35 HA 0.18 0.12 0.54 -0.75 4.29 4.37 2q6wE1 GLU 35 HB2 0.17 0.04 0.19 -0.04 2.09 2.45 2q6wE1 GLU 35 HB3 0.24 -0.12 0.00 -0.04 1.99 2.08 2q6wE1 GLU 35 HG2 0.11 0.09 0.01 -0.04 2.34 2.52 2q6wE1 GLU 35 HG3 0.10 -0.00 0.00 -0.04 2.34 2.40 2q6wE1 GLU 36 H 0.23 0.23 0.17 -0.55 8.60 8.68 2q6wE1 GLU 36 HA -0.39 0.33 1.08 -0.75 4.29 4.55 2q6wE1 GLU 36 HB2 -0.09 0.03 0.10 -0.04 2.09 2.09 2q6wE1 GLU 36 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.02 2q6wE1 GLU 36 HG2 -0.33 -0.15 -0.12 -0.04 2.34 1.70 2q6wE1 GLU 36 HG3 -1.06 0.08 0.07 -0.04 2.34 1.39 2q6wE1 PHE 37 H -0.43 0.47 0.27 -0.55 8.34 8.10 2q6wE1 PHE 37 HA -0.02 0.15 0.94 -0.75 4.62 4.95 2q6wE1 PHE 37 HB2 -0.03 -0.20 0.04 -0.04 3.15 2.91 2q6wE1 PHE 37 HB3 0.03 0.07 -0.18 -0.04 3.06 2.93 2q6wE1 PHE 37 HD2 -0.01 -0.04 -0.24 -0.04 7.28 6.95 2q6wE1 PHE 37 HE2 -0.05 0.07 -0.35 -0.04 7.38 7.01 2q6wE1 PHE 37 HZ 0.06 0.04 -0.12 -0.04 7.32 7.26 2q6wE1 LEU 38 H -0.54 0.34 0.30 -0.55 8.37 7.92 2q6wE1 LEU 38 HA -0.07 0.23 1.00 -0.75 4.35 4.76 2q6wE1 LEU 38 HB2 -0.94 -0.08 -0.15 -0.04 1.64 0.43 2q6wE1 LEU 38 HB3 -0.32 0.00 -0.09 -0.04 1.64 1.19 2q6wE1 LEU 38 HG -0.21 -0.01 -0.07 -0.04 1.64 1.32 2q6wE1 LEU 38 HD13 -0.97 0.01 -0.16 -0.04 0.93 -0.23 2q6wE1 LEU 38 HD23 0.04 0.02 -0.21 -0.04 0.89 0.71 2q6wE1 ARG 39 H 0.10 0.58 0.28 -0.55 8.46 8.87 2q6wE1 ARG 39 HA 0.18 0.45 0.90 -0.75 4.34 5.12 2q6wE1 ARG 39 HB2 -0.04 0.07 0.06 -0.04 1.90 1.95 2q6wE1 ARG 39 HB3 -0.08 -0.05 -0.35 -0.04 1.80 1.28 2q6wE1 ARG 39 HG2 -0.03 0.00 -0.09 -0.04 1.67 1.51 2q6wE1 ARG 39 HG3 -0.04 -0.06 -0.12 -0.04 1.67 1.41 2q6wE1 ARG 39 HD2 -0.06 -0.02 -0.11 -0.04 3.22 2.99 2q6wE1 ARG 39 HD3 -0.06 0.04 -0.18 -0.04 3.22 2.97 2q6wE1 PHE 40 H 0.20 0.47 0.30 -0.55 8.34 8.76 2q6wE1 PHE 40 HA -0.32 0.25 0.68 -0.75 4.62 4.48 2q6wE1 PHE 40 HB2 -1.59 -0.01 0.01 -0.04 3.15 1.52 2q6wE1 PHE 40 HB3 -0.32 -0.08 0.14 -0.04 3.06 2.77 2q6wE1 PHE 40 HD2 -0.33 -0.12 -0.36 -0.04 7.28 6.44 2q6wE1 PHE 40 HE2 0.10 0.14 -0.29 -0.04 7.38 7.29 2q6wE1 PHE 40 HZ 0.02 0.07 -0.36 -0.04 7.32 7.00 2q6wE1 ASP 41 H -0.50 0.39 0.08 -0.55 8.40 7.82 2q6wE1 ASP 41 HA -0.18 0.29 0.93 -0.75 4.63 4.92 2q6wE1 ASP 41 HB2 -0.15 0.09 0.02 -0.04 2.71 2.63 2q6wE1 ASP 41 HB3 -0.23 -0.03 0.17 -0.04 2.70 2.57 2q6wE1 SER 42 H -0.04 0.65 0.28 -0.55 8.46 8.81 2q6wE1 SER 42 HA -0.19 0.10 0.45 -0.75 4.49 4.10 2q6wE1 SER 42 HB2 0.18 0.13 0.15 -0.04 3.95 4.36 2q6wE1 SER 42 HB3 0.44 0.02 0.16 -0.04 3.93 4.51 2q6wE1 ASP 43 H -0.09 0.03 -0.07 -0.55 8.40 7.72 2q6wE1 ASP 43 HA -0.06 0.16 0.51 -0.75 4.63 4.49 2q6wE1 ASP 43 HB2 -0.09 -0.09 0.06 -0.04 2.71 2.56 2q6wE1 ASP 43 HB3 -0.08 0.07 -0.03 -0.04 2.70 2.62 2q6wE1 VAL 44 H -0.20 -0.03 -0.39 -0.55 8.24 7.06 2q6wE1 VAL 44 HA -0.10 0.14 0.70 -0.75 4.13 4.11 2q6wE1 VAL 44 HB -0.24 -0.05 0.18 -0.04 2.12 1.97 2q6wE1 VAL 44 HG13 -0.14 -0.09 -0.04 -0.04 0.97 0.66 2q6wE1 VAL 44 HG23 -0.09 -0.01 -0.01 -0.04 0.95 0.79 2q6wE1 GLY 45 H -0.49 0.57 0.11 -0.55 8.43 8.08 2q6wE1 GLY 45 HA2 -0.10 0.00 0.33 -0.51 4.01 3.73 2q6wE1 GLY 45 HA3 -0.06 0.19 0.51 -0.51 4.01 4.14 2q6wE1 GLU 46 H -0.27 0.14 -0.41 -0.55 8.60 7.51 2q6wE1 GLU 46 HA 0.25 0.09 0.65 -0.75 4.29 4.53 2q6wE1 GLU 46 HB2 0.16 0.02 0.10 -0.04 2.09 2.32 2q6wE1 GLU 46 HB3 0.11 0.08 -0.04 -0.04 1.99 2.11 2q6wE1 GLU 46 HG2 0.00 0.09 -0.16 -0.04 2.34 2.23 2q6wE1 GLU 46 HG3 -0.02 -0.07 -0.15 -0.04 2.34 2.06 2q6wE1 TYR 47 H 0.47 0.12 0.10 -0.55 8.29 8.43 2q6wE1 TYR 47 HA 0.20 0.15 0.68 -0.75 4.56 4.84 2q6wE1 TYR 47 HB2 0.24 0.01 0.11 -0.04 3.06 3.38 2q6wE1 TYR 47 HB3 0.16 -0.03 -0.13 -0.04 2.98 2.94 2q6wE1 TYR 47 HD2 0.31 -0.01 -0.18 -0.04 7.15 7.22 2q6wE1 TYR 47 HE2 0.24 0.02 -0.12 -0.04 6.85 6.95 2q6wE1 ARG 48 H 0.14 0.64 0.34 -0.55 8.46 9.03 2q6wE1 ARG 48 HA 0.06 0.09 0.74 -0.75 4.34 4.48 2q6wE1 ARG 48 HB2 -0.00 0.00 0.12 -0.04 1.90 1.98 2q6wE1 ARG 48 HB3 0.01 0.10 0.01 -0.04 1.80 1.88 2q6wE1 ARG 48 HG2 -0.03 0.09 -0.30 -0.04 1.67 1.39 2q6wE1 ARG 48 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2q6wE1 ARG 48 HD2 0.01 -0.03 0.07 -0.04 3.22 3.22 2q6wE1 ARG 48 HD3 0.04 0.23 0.16 -0.04 3.22 3.61 2q6wE1 ALA 49 H 0.03 0.14 0.06 -0.55 8.40 8.07 2q6wE1 ALA 49 HA 0.02 0.10 0.78 -0.75 4.34 4.48 2q6wE1 ALA 49 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 2q6wE1 VAL 50 H 0.02 0.56 -0.07 -0.55 8.24 8.20 2q6wE1 VAL 50 HA 0.00 0.17 0.75 -0.75 4.13 4.31 2q6wE1 VAL 50 HB -0.02 -0.12 -0.50 -0.04 2.12 1.44 2q6wE1 VAL 50 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2q6wE1 VAL 50 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.62 2q6wE1 THR 51 H 0.07 0.39 0.28 -0.55 8.28 8.46 2q6wE1 THR 51 HA 0.03 0.21 0.61 -0.75 4.39 4.49 2q6wE1 THR 51 HB 0.05 -0.06 0.18 -0.04 4.32 4.45 2q6wE1 THR 51 HG23 0.08 0.08 -0.08 -0.04 1.22 1.25 2q6wE1 GLU 52 H 0.02 0.23 0.17 -0.55 8.60 8.47 2q6wE1 GLU 52 HA -0.01 0.08 0.23 -0.75 4.29 3.84 2q6wE1 LEU 53 H -0.02 0.10 -0.11 -0.55 8.37 7.80 2q6wE1 LEU 53 HA -0.14 0.11 0.46 -0.75 4.35 4.03 2q6wE1 LEU 53 HB2 -0.16 -0.06 0.06 -0.04 1.64 1.43 2q6wE1 LEU 53 HB3 -0.57 0.04 -0.08 -0.04 1.64 0.99 2q6wE1 LEU 53 HG -0.13 -0.02 0.04 -0.04 1.64 1.48 2q6wE1 LEU 53 HD13 -0.34 0.01 -0.01 -0.04 0.93 0.54 2q6wE1 LEU 53 HD23 -0.24 0.02 0.03 -0.04 0.89 0.66 2q6wE1 GLY 54 H 0.07 0.32 -0.20 -0.55 8.43 8.07 2q6wE1 GLY 54 HA2 0.15 0.01 0.28 -0.51 4.01 3.95 2q6wE1 GLY 54 HA3 0.12 0.28 0.43 -0.51 4.01 4.33 2q6wE1 ARG 55 H -0.03 0.28 -0.21 -0.55 8.46 7.96 2q6wE1 ARG 55 HA -0.03 -0.05 0.30 -0.75 4.34 3.80 2q6wE1 ARG 55 HB2 -0.04 0.21 0.18 -0.04 1.90 2.21 2q6wE1 ARG 55 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.72 2q6wE1 ARG 55 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2q6wE1 ARG 55 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.62 2q6wE1 ARG 55 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 2q6wE1 ARG 55 HD3 -0.02 0.05 0.04 -0.04 3.22 3.25 2q6wE1 PRO 56 HA -0.08 0.06 0.38 -0.51 4.44 4.28 2q6wE1 PRO 56 HB2 -0.13 0.04 -0.11 -0.04 2.28 2.03 2q6wE1 PRO 56 HB3 -0.09 0.03 0.08 -0.04 2.02 2.00 2q6wE1 PRO 56 HG2 -0.16 0.12 -0.00 -0.04 2.03 1.95 2q6wE1 PRO 56 HG3 -0.10 0.04 0.04 -0.04 2.03 1.96 2q6wE1 PRO 56 HD2 -0.10 0.17 -0.32 -0.04 3.68 3.39 2q6wE1 PRO 56 HD3 -0.07 0.12 0.12 -0.04 3.65 3.77 2q6wE1 VAL 57 H -0.22 0.29 -0.45 -0.55 8.24 7.32 2q6wE1 VAL 57 HA -0.57 0.05 0.51 -0.75 4.13 3.36 2q6wE1 VAL 57 HB -0.53 0.04 0.04 -0.04 2.12 1.63 2q6wE1 VAL 57 HG13 -1.81 -0.01 -0.08 -0.04 0.97 -0.97 2q6wE1 VAL 57 HG23 -0.34 0.03 -0.02 -0.04 0.95 0.58 2q6wE1 ALA 58 H -0.18 0.61 -0.01 -0.55 8.40 8.28 2q6wE1 ALA 58 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 2q6wE1 ALA 58 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 2q6wE1 GLU 59 H -0.03 0.43 -0.08 -0.55 8.60 8.37 2q6wE1 GLU 59 HA 0.03 0.01 0.23 -0.75 4.29 3.81 2q6wE1 SER 60 H -0.11 0.76 -0.08 -0.55 8.46 8.49 2q6wE1 TRP 61 H 0.07 0.64 -0.40 -0.55 7.97 7.73 2q6wE1 TRP 61 HA -0.06 -0.00 0.57 -0.75 4.62 4.37 2q6wE1 TRP 61 HB2 -0.28 0.28 0.21 -0.04 3.23 3.40 2q6wE1 TRP 61 HB3 -0.29 -0.13 -0.05 -0.04 3.23 2.71 2q6wE1 TRP 61 HD1 -0.11 0.01 -0.29 -0.04 7.22 6.79 2q6wE1 TRP 61 HE1 -0.11 -0.00 -0.04 -0.04 10.20 10.00 2q6wE1 TRP 61 HE3 -2.08 -0.04 -0.13 -0.04 7.59 5.31 2q6wE1 TRP 61 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.23 2q6wE1 TRP 61 HZ3 -0.88 -0.05 -0.14 -0.04 7.13 6.02 2q6wE1 TRP 61 HH2 -0.49 -0.00 -0.09 -0.04 7.19 6.57 2q6wE1 ASN 62 H 0.22 1.13 0.21 -0.55 8.53 9.55 2q6wE1 ASN 62 HA 0.24 -0.02 0.61 -0.75 4.76 4.84 2q6wE1 ASN 62 HB2 0.13 0.04 -0.12 -0.04 2.88 2.88 2q6wE1 ASN 62 HB3 0.12 -0.02 0.11 -0.04 2.79 2.97 2q6wE1 ASN 62 HD21 0.19 0.69 0.13 -0.04 7.03 8.00 2q6wE1 ASN 62 HD22 0.12 -0.08 -0.06 -0.04 7.74 7.68 2q6wE1 SER 63 H 0.14 -0.04 -0.85 -0.55 8.46 7.17 2q6wE1 SER 63 HA 0.06 0.11 0.75 -0.75 4.49 4.66 2q6wE1 SER 63 HB2 0.05 -0.06 0.03 -0.04 3.95 3.93 2q6wE1 SER 63 HB3 0.06 0.18 -0.15 -0.04 3.93 3.98 2q6wE1 GLN 64 H 0.11 0.13 0.02 -0.55 8.47 8.19 2q6wE1 GLN 64 HA 0.03 0.11 0.78 -0.75 4.36 4.53 2q6wE1 GLN 64 HB2 0.09 0.24 0.32 -0.04 2.15 2.77 2q6wE1 GLN 64 HB3 0.01 0.01 0.39 -0.04 2.02 2.39 2q6wE1 GLN 64 HG2 -0.04 -0.15 0.14 -0.04 2.40 2.31 2q6wE1 GLN 64 HG3 0.01 0.03 0.15 -0.04 2.39 2.55 2q6wE1 GLN 64 HE21 -0.09 0.02 0.03 -0.04 6.97 6.89 2q6wE1 GLN 64 HE22 -0.10 -0.06 0.05 -0.04 7.69 7.54 2q6wE1 LYS 65 H 0.03 0.40 -0.30 -0.55 8.42 7.99 2q6wE1 LYS 65 HA 0.06 0.05 0.00 -0.75 4.32 3.67 2q6wE1 LYS 65 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 2q6wE1 LYS 65 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 2q6wE1 LYS 65 HG2 0.07 0.05 -0.25 -0.04 1.46 1.30 2q6wE1 LYS 65 HG3 0.05 0.04 0.06 -0.04 1.46 1.56 2q6wE1 LYS 65 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2q6wE1 LYS 65 HD3 0.06 -0.06 0.04 -0.04 1.68 1.68 2q6wE1 LYS 65 HE2 0.07 -0.03 0.08 -0.04 2.99 3.06 2q6wE1 LYS 65 HE3 0.06 0.29 0.19 -0.04 2.99 3.49 2q6wE1 ASP 66 H 0.01 0.11 -0.23 -0.55 8.40 7.74 2q6wE1 ASP 66 HA -0.01 0.12 0.67 -0.75 4.63 4.66 2q6wE1 LEU 67 H -0.02 0.45 -0.04 -0.55 8.37 8.21 2q6wE1 LEU 67 HA -0.10 0.03 0.46 -0.75 4.35 3.99 2q6wE1 LEU 68 H 0.04 0.28 -0.10 -0.55 8.37 8.04 2q6wE1 LEU 68 HA -0.01 0.03 0.71 -0.75 4.35 4.32 2q6wE1 LEU 68 HB2 0.09 0.10 0.08 -0.04 1.64 1.88 2q6wE1 LEU 68 HB3 0.17 0.13 0.07 -0.04 1.64 1.97 2q6wE1 LEU 68 HG 0.16 0.07 -0.00 -0.04 1.64 1.83 2q6wE1 LEU 68 HD13 0.17 0.04 0.10 -0.04 0.93 1.19 2q6wE1 LEU 68 HD23 0.38 -0.03 -0.00 -0.04 0.89 1.20 2q6wE1 GLU 69 H 0.00 0.34 -0.36 -0.55 8.60 8.04 2q6wE1 GLU 69 HA 0.02 0.03 0.25 -0.75 4.29 3.83 2q6wE1 GLN 70 H -0.06 0.07 -1.21 -0.55 8.47 6.71 2q6wE1 GLN 70 HA -0.08 0.04 0.04 -0.75 4.36 3.61 2q6wE1 GLN 70 HB2 -0.08 0.08 0.06 -0.04 2.15 2.17 2q6wE1 GLN 70 HB3 -0.12 0.22 0.13 -0.04 2.02 2.21 2q6wE1 GLN 70 HG2 -0.15 -0.02 -0.31 -0.04 2.40 1.87 2q6wE1 GLN 70 HG3 -0.10 -0.04 -0.05 -0.04 2.39 2.16 2q6wE1 GLN 70 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 2q6wE1 GLN 70 HE22 -0.07 0.00 -0.04 -0.04 7.69 7.55 2q6wE1 LYS 71 H -0.22 0.52 0.11 -0.55 8.42 8.27 2q6wE1 LYS 71 HA -0.39 0.02 0.69 -0.75 4.32 3.89 2q6wE1 LYS 71 HB2 -0.86 0.08 0.16 -0.04 1.87 1.21 2q6wE1 LYS 71 HB3 -2.18 -0.09 -0.02 -0.04 1.79 -0.54 2q6wE1 LYS 71 HG2 -0.28 0.07 0.08 -0.04 1.46 1.29 2q6wE1 LYS 71 HG3 -0.26 -0.02 -0.00 -0.04 1.46 1.13 2q6wE1 LYS 71 HD2 -0.19 -0.07 -0.01 -0.04 1.69 1.38 2q6wE1 LYS 71 HD3 -0.17 -0.02 0.03 -0.04 1.68 1.47 2q6wE1 LYS 71 HE2 -0.15 0.03 -0.04 -0.04 2.99 2.79 2q6wE1 LYS 71 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2q6wE1 ARG 72 H -0.06 0.87 -0.25 -0.55 8.46 8.47 2q6wE1 ARG 72 HA 0.35 -0.01 0.42 -0.75 4.34 4.34 2q6wE1 ARG 72 HB2 0.06 0.14 -0.01 -0.04 1.90 2.06 2q6wE1 ARG 72 HB3 0.09 -0.05 0.03 -0.04 1.80 1.83 2q6wE1 ARG 72 HG2 0.26 -0.07 0.09 -0.04 1.67 1.91 2q6wE1 ARG 72 HG3 0.31 0.04 0.02 -0.04 1.67 1.99 2q6wE1 ARG 72 HD2 0.08 -0.06 -0.08 -0.04 3.22 3.13 2q6wE1 ARG 72 HD3 0.09 -0.04 0.02 -0.04 3.22 3.25 2q6wE1 GLY 73 H -0.06 0.34 -0.48 -0.55 8.43 7.68 2q6wE1 GLY 73 HA2 0.00 0.11 0.47 -0.51 4.01 4.09 2q6wE1 GLY 73 HA3 -0.03 0.08 0.31 -0.51 4.01 3.85 2q6wE1 ARG 74 H -0.17 0.50 -0.35 -0.55 8.46 7.89 2q6wE1 ARG 74 HA -0.14 0.00 0.20 -0.75 4.34 3.64 2q6wE1 ARG 74 HB2 -1.16 0.12 0.10 -0.04 1.90 0.92 2q6wE1 ARG 74 HB3 -0.89 -0.09 -0.01 -0.04 1.80 0.77 2q6wE1 ARG 74 HG2 -0.40 0.22 0.20 -0.04 1.67 1.65 2q6wE1 ARG 74 HG3 -0.75 -0.04 0.03 -0.04 1.67 0.88 2q6wE1 ARG 74 HD2 -0.54 -0.03 -0.05 -0.04 3.22 2.56 2q6wE1 ARG 74 HD3 -0.21 -0.06 -0.08 -0.04 3.22 2.82 2q6wE1 VAL 75 H -0.03 0.29 -0.26 -0.55 8.24 7.69 2q6wE1 VAL 75 HA 0.05 -0.04 0.33 -0.75 4.13 3.71 2q6wE1 VAL 75 HB 0.05 0.13 0.06 -0.04 2.12 2.33 2q6wE1 VAL 75 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 2q6wE1 VAL 75 HG23 0.12 -0.00 -0.03 -0.04 0.95 1.00 2q6wE1 ASP 76 H 0.02 0.59 -0.42 -0.55 8.40 8.04 2q6wE1 ASP 76 HA 0.07 0.13 0.90 -0.75 4.63 4.97 2q6wE1 ASP 76 HB2 0.03 0.10 0.13 -0.04 2.71 2.92 2q6wE1 ASP 76 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.66 2q6wE1 ASN 77 H 0.02 0.51 0.15 -0.55 8.53 8.67 2q6wE1 ASN 77 HA 0.05 0.14 0.48 -0.75 4.76 4.67 2q6wE1 ASN 77 HB2 -0.04 0.01 0.14 -0.04 2.88 2.95 2q6wE1 ASN 77 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2q6wE1 ASN 77 HD21 -0.07 0.03 -0.17 -0.04 7.03 6.78 2q6wE1 ASN 77 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2q6wE1 TYR 78 H 0.12 0.15 -0.82 -0.55 8.29 7.19 2q6wE1 TYR 78 HA 0.06 0.20 0.91 -0.75 4.56 4.98 2q6wE1 TYR 78 HB2 -0.08 0.06 -0.22 -0.04 3.06 2.78 2q6wE1 TYR 78 HB3 -0.16 -0.02 0.07 -0.04 2.98 2.83 2q6wE1 TYR 78 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.97 2q6wE1 TYR 78 HE2 0.22 -0.00 -0.15 -0.04 6.85 6.89 2q6wE1 CYS 79 H 0.10 0.59 -0.00 -0.55 8.50 8.64 2q6wE1 CYS 79 HA -0.02 0.04 0.21 -0.75 4.58 4.05 2q6wE1 CYS 79 HB2 0.07 0.17 0.21 -0.04 2.97 3.37 2q6wE1 CYS 79 HB3 -0.07 0.02 -0.03 -0.04 2.97 2.85 2q6wE1 ARG 80 H 0.15 0.70 0.14 -0.55 8.46 8.90 2q6wE1 ARG 80 HA 0.19 0.01 0.42 -0.75 4.34 4.20 2q6wE1 ARG 80 HB2 0.10 0.03 0.40 -0.04 1.90 2.38 2q6wE1 ARG 80 HB3 0.07 -0.03 0.07 -0.04 1.80 1.87 2q6wE1 ARG 80 HG2 0.05 -0.06 0.10 -0.04 1.67 1.72 2q6wE1 ARG 80 HG3 0.15 0.03 0.14 -0.04 1.67 1.95 2q6wE1 ARG 80 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 2q6wE1 ARG 80 HD3 0.04 -0.06 0.04 -0.04 3.22 3.20 2q6wE1 HIS 81 H 0.18 0.07 -0.67 -0.55 8.41 7.44 2q6wE1 HIS 81 HA 0.04 0.03 0.17 -0.75 4.63 4.12 2q6wE1 HIS 81 HB2 0.04 0.08 -0.06 -0.04 3.26 3.28 2q6wE1 HIS 81 HB3 0.04 0.01 -0.32 -0.04 3.20 2.89 2q6wE1 HIS 81 HD2 0.03 -0.02 -0.03 -0.04 6.97 6.91 2q6wE1 HIS 81 HE1 0.04 -0.02 -0.06 -0.04 7.75 7.66 2q6wE1 ASN 82 H 0.12 0.69 0.02 -0.55 8.53 8.82 2q6wE1 ASN 82 HA -0.06 -0.04 0.50 -0.75 4.76 4.41 2q6wE1 ASN 82 HB2 -0.08 0.17 0.15 -0.04 2.88 3.08 2q6wE1 ASN 82 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.68 2q6wE1 ASN 82 HD21 0.10 -0.04 0.02 -0.04 7.03 7.07 2q6wE1 ASN 82 HD22 -0.37 -0.02 -0.03 -0.04 7.74 7.29 2q6wE1 TYR 83 H 0.08 0.67 -0.26 -0.55 8.29 8.23 2q6wE1 TYR 83 HA -0.33 -0.04 0.42 -0.75 4.56 3.86 2q6wE1 TYR 83 HB2 -0.74 0.07 0.06 -0.04 3.06 2.41 2q6wE1 TYR 83 HB3 -0.23 0.16 0.10 -0.04 2.98 2.98 2q6wE1 TYR 83 HD2 -1.24 0.03 -0.24 -0.04 7.15 5.66 2q6wE1 TYR 83 HE2 -0.28 0.00 -0.06 -0.04 6.85 6.47 2q6wE1 GLY 84 H -0.02 0.62 -0.13 -0.55 8.43 8.35 2q6wE1 GLY 84 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2q6wE1 GLY 84 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 2q6wE1 VAL 85 H -0.21 0.47 -0.07 -0.55 8.24 7.88 2q6wE1 VAL 85 HA -0.08 0.03 0.42 -0.75 4.13 3.74 2q6wE1 VAL 85 HB -0.10 0.06 0.17 -0.04 2.12 2.21 2q6wE1 VAL 85 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 2q6wE1 VAL 85 HG23 -0.23 0.01 -0.01 -0.04 0.95 0.69 2q6wE1 GLY 86 H -0.25 0.56 -0.17 -0.55 8.43 8.02 2q6wE1 GLY 86 HA2 -0.91 0.10 0.47 -0.51 4.01 3.16 2q6wE1 GLY 86 HA3 -0.53 0.02 0.26 -0.51 4.01 3.25 2q6wE1 GLU 87 H -0.36 0.42 -0.25 -0.55 8.60 7.86 2q6wE1 GLU 87 HA -0.57 -0.15 0.33 -0.75 4.29 3.15 2q6wE1 GLU 87 HB2 -0.33 0.32 0.20 -0.04 2.09 2.23 2q6wE1 GLU 87 HB3 -0.18 0.02 0.08 -0.04 1.99 1.86 2q6wE1 GLU 87 HG2 -0.15 -0.02 -0.32 -0.04 2.34 1.80 2q6wE1 GLU 87 HG3 -0.34 -0.07 0.01 -0.04 2.34 1.90 2q6wE1 SER 88 H -0.23 0.23 -0.30 -0.55 8.46 7.62 2q6wE1 SER 88 HA -0.10 0.11 0.48 -0.75 4.49 4.23 2q6wE1 SER 88 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2q6wE1 SER 88 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 2q6wE1 PHE 89 H -0.39 0.16 -0.09 -0.55 8.34 7.47 2q6wE1 PHE 89 HA -0.15 0.23 0.95 -0.75 4.62 4.90 2q6wE1 PHE 89 HB2 -0.29 0.01 0.17 -0.04 3.15 3.00 2q6wE1 PHE 89 HB3 -0.17 -0.02 0.06 -0.04 3.06 2.89 2q6wE1 PHE 89 HD2 -0.28 -0.04 -0.02 -0.04 7.28 6.90 2q6wE1 PHE 89 HE2 -0.15 0.08 0.03 -0.04 7.38 7.30 2q6wE1 PHE 89 HZ -0.10 -0.03 -0.05 -0.04 7.32 7.10 2q6wE1 THR 90 H -0.45 0.23 -0.39 -0.55 8.28 7.12 2q6wE1 THR 90 HA -0.13 0.32 1.21 -0.75 4.39 5.04 2q6wE1 THR 90 HB 0.11 -0.02 -0.03 -0.04 4.32 4.34 2q6wE1 THR 90 HG23 -0.33 -0.00 -0.11 -0.04 1.22 0.75 2q6wE1 VAL 91 H -0.28 0.10 0.12 -0.55 8.24 7.62 2q6wE1 VAL 91 HA -0.02 -0.01 0.50 -0.75 4.13 3.85 2q6wE1 VAL 91 HB -0.31 0.13 0.18 -0.04 2.12 2.09 2q6wE1 VAL 91 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2q6wE1 VAL 91 HG23 -0.82 -0.02 0.08 -0.04 0.95 0.15 2q6wE1 GLN 92 H -0.10 0.17 -0.41 -0.55 8.47 7.59 2q6wE1 GLN 92 HA 0.02 0.12 0.51 -0.75 4.36 4.25 2q6wE1 GLN 92 HB2 -0.06 0.10 0.22 -0.04 2.15 2.36 2q6wE1 GLN 92 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 2q6wE1 GLN 92 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 2q6wE1 GLN 92 HG3 -0.05 -0.08 -0.21 -0.04 2.39 2.01 2q6wE1 GLN 92 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.81 2q6wE1 GLN 92 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2q6wE1 ARG 93 H 0.03 0.01 -0.52 -0.55 8.46 7.42 2q6wE1 ARG 93 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 2q6wE1 ARG 93 HB2 -0.10 0.13 -0.16 -0.04 1.90 1.74 2q6wE1 ARG 93 HB3 0.11 0.15 -0.01 -0.04 1.80 2.00 2q6wE1 ARG 93 HG2 0.16 -0.09 -0.39 -0.04 1.67 1.31 2q6wE1 ARG 93 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2q6wE1 ARG 93 HD2 -0.40 0.06 0.06 -0.04 3.22 2.90 2q6wE1 ARG 93 HD3 -0.59 -0.06 0.03 -0.04 3.22 2.56 2q6wE1 ARG 94 H 0.13 0.15 0.17 -0.55 8.46 8.36 2q6wE1 ARG 94 HA 0.33 0.29 0.64 -0.75 4.34 4.85 2q6wE1 ARG 94 HB2 0.16 -0.09 0.13 -0.04 1.90 2.06 2q6wE1 ARG 94 HB3 0.21 -0.08 -0.03 -0.04 1.80 1.86 2q6wE1 ARG 94 HG2 0.12 0.26 -0.70 -0.04 1.67 1.31 2q6wE1 ARG 94 HG3 0.08 -0.08 -0.06 -0.04 1.67 1.56 2q6wE1 ARG 94 HD2 0.02 -0.05 -0.42 -0.04 3.22 2.73 2q6wE1 ARG 94 HD3 0.10 0.11 0.05 -0.04 3.22 3.43 2q6wE1 VAL 95 H 0.44 0.76 0.28 -0.55 8.24 9.16 2q6wE1 VAL 95 HA 0.20 0.05 0.91 -0.75 4.13 4.54 2q6wE1 VAL 95 HB 0.31 -0.08 0.15 -0.04 2.12 2.46 2q6wE1 VAL 95 HG13 0.13 0.04 0.07 -0.04 0.97 1.18 2q6wE1 VAL 95 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 2q6wE1 HIS 96 H 0.28 0.10 0.14 -0.55 8.41 8.38 2q6wE1 HIS 96 HA 0.11 0.05 0.38 -0.75 4.63 4.41 2q6wE1 HIS 96 HB2 0.06 -0.05 0.07 -0.04 3.26 3.30 2q6wE1 HIS 96 HB3 0.05 0.08 -0.07 -0.04 3.20 3.21 2q6wE1 HIS 96 HD2 0.11 -0.06 -0.11 -0.04 6.97 6.87 2q6wE1 HIS 96 HE1 0.03 -0.10 0.06 -0.04 7.75 7.70 2q6wE1 PRO 97 HA 0.16 0.23 0.49 -0.51 4.44 4.81 2q6wE1 PRO 97 HB2 -0.10 -0.07 -0.18 -0.04 2.28 1.89 2q6wE1 PRO 97 HB3 -0.25 -0.00 -0.14 -0.04 2.02 1.59 2q6wE1 PRO 97 HG2 -0.22 -0.03 -0.09 -0.04 2.03 1.64 2q6wE1 PRO 97 HG3 -0.69 0.10 -0.10 -0.04 2.03 1.30 2q6wE1 PRO 97 HD2 -0.07 0.05 0.11 -0.04 3.68 3.73 2q6wE1 PRO 97 HD3 -0.05 0.13 0.11 -0.04 3.65 3.80 2q6wE1 GLN 98 H 0.13 0.83 0.34 -0.55 8.47 9.22 2q6wE1 GLN 98 HA 0.06 0.09 0.84 -0.75 4.36 4.60 2q6wE1 GLN 98 HB2 0.08 0.08 0.11 -0.04 2.15 2.38 2q6wE1 GLN 98 HB3 0.08 -0.12 0.15 -0.04 2.02 2.10 2q6wE1 GLN 98 HG2 0.06 0.00 -0.14 -0.04 2.40 2.28 2q6wE1 GLN 98 HG3 0.06 0.01 0.05 -0.04 2.39 2.47 2q6wE1 GLN 98 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 2q6wE1 GLN 98 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 2q6wE1 VAL 99 H 0.03 0.19 0.10 -0.55 8.24 8.01 2q6wE1 VAL 99 HA 0.02 0.39 1.09 -0.75 4.13 4.87 2q6wE1 VAL 99 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2q6wE1 VAL 99 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 2q6wE1 VAL 99 HG23 -0.06 0.02 -0.25 -0.04 0.95 0.62 2q6wE1 THR 100 H 0.07 0.64 0.23 -0.55 8.28 8.67 2q6wE1 THR 100 HA 0.12 0.07 0.80 -0.75 4.39 4.63 2q6wE1 THR 100 HB 0.19 -0.03 0.06 -0.04 4.32 4.50 2q6wE1 THR 100 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.26 2q6wE1 VAL 101 H 0.18 0.18 0.15 -0.55 8.24 8.20 2q6wE1 VAL 101 HA 0.05 0.55 1.10 -0.75 4.13 5.08 2q6wE1 VAL 101 HB 0.27 -0.01 -0.01 -0.04 2.12 2.34 2q6wE1 VAL 101 HG13 0.34 -0.01 -0.19 -0.04 0.97 1.07 2q6wE1 VAL 101 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 2q6wE1 TYR 102 H -0.36 0.54 0.31 -0.55 8.29 8.24 2q6wE1 TYR 102 HA -0.06 0.09 0.49 -0.75 4.56 4.33 2q6wE1 TYR 102 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 2q6wE1 TYR 102 HB3 0.06 0.10 -0.06 -0.04 2.98 3.03 2q6wE1 TYR 102 HD2 0.01 0.15 -0.46 -0.04 7.15 6.81 2q6wE1 TYR 102 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 2q6wE1 PRO 103 HA -0.46 0.14 0.86 -0.51 4.44 4.48 2q6wE1 PRO 103 HB2 -0.10 0.28 0.17 -0.04 2.28 2.60 2q6wE1 PRO 103 HB3 -0.45 -0.06 0.14 -0.04 2.02 1.61 2q6wE1 PRO 103 HG2 0.09 0.07 0.07 -0.04 2.03 2.22 2q6wE1 PRO 103 HG3 0.23 -0.00 0.10 -0.04 2.03 2.32 2q6wE1 PRO 103 HD2 0.19 0.13 0.23 -0.04 3.68 4.19 2q6wE1 PRO 103 HD3 -0.19 0.07 0.13 -0.04 3.65 3.63 2q6wE1 ALA 104 H -0.20 0.98 0.48 -0.55 8.40 9.12 2q6wE1 ALA 104 HA 0.07 0.08 0.50 -0.75 4.34 4.23 2q6wE1 ALA 104 HB3 -0.04 -0.04 0.10 -0.04 1.41 1.39 2q6wE1 LYS 105 H -0.04 0.07 -0.09 -0.55 8.42 7.81 2q6wE1 LYS 105 HA 0.03 0.27 0.92 -0.75 4.32 4.79 2q6wE1 LYS 105 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.75 2q6wE1 LYS 105 HB3 0.01 0.02 -0.11 -0.04 1.79 1.67 2q6wE1 LYS 105 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2q6wE1 LYS 105 HG3 0.02 0.10 -0.33 -0.04 1.46 1.21 2q6wE1 LYS 105 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.53 2q6wE1 LYS 105 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 2q6wE1 LYS 105 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2q6wE1 LYS 105 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2q6wE1 THR 106 H 0.02 0.19 0.02 -0.55 8.28 7.96 2q6wE1 THR 106 HA 0.05 0.22 0.86 -0.75 4.39 4.77 2q6wE1 THR 106 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 2q6wE1 THR 106 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 2q6wE1 GLN 107 H 0.02 0.20 -0.34 -0.55 8.47 7.80 2q6wE1 GLN 107 HA -0.05 0.12 0.62 -0.75 4.36 4.30 2q6wE1 GLN 107 HB2 0.03 0.01 -0.05 -0.04 2.15 2.10 2q6wE1 GLN 107 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 2q6wE1 GLN 107 HG2 0.00 -0.14 -0.04 -0.04 2.40 2.17 2q6wE1 GLN 107 HG3 0.05 0.25 0.01 -0.04 2.39 2.66 2q6wE1 GLN 107 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2q6wE1 GLN 107 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 2q6wE1 PRO 108 HA 0.04 -0.01 0.54 -0.51 4.44 4.51 2q6wE1 PRO 108 HB2 0.01 0.14 -0.01 -0.04 2.28 2.37 2q6wE1 PRO 108 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2q6wE1 PRO 108 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 2q6wE1 PRO 108 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 2q6wE1 PRO 108 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 2q6wE1 PRO 108 HD3 -0.04 0.20 0.07 -0.04 3.65 3.84 2q6wE1 LEU 109 H 0.06 0.00 0.12 -0.55 8.37 8.01 2q6wE1 LEU 109 HA 0.11 0.16 0.58 -0.75 4.35 4.44 2q6wE1 LEU 109 HB2 0.05 -0.01 0.05 -0.04 1.64 1.70 2q6wE1 LEU 109 HB3 0.08 0.12 0.01 -0.04 1.64 1.81 2q6wE1 LEU 109 HG 0.13 0.04 -0.04 -0.04 1.64 1.73 2q6wE1 LEU 109 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 2q6wE1 LEU 109 HD23 0.03 -0.08 -0.15 -0.04 0.89 0.65 2q6wE1 GLN 110 H 0.08 0.91 0.20 -0.55 8.47 9.11 2q6wE1 GLN 110 HA 0.05 0.00 0.23 -0.75 4.36 3.89 2q6wE1 GLN 110 HB2 0.05 -0.12 -0.37 -0.04 2.15 1.67 2q6wE1 GLN 110 HB3 0.06 0.11 0.10 -0.04 2.02 2.25 2q6wE1 GLN 110 HG2 0.04 -0.02 -0.00 -0.04 2.40 2.37 2q6wE1 GLN 110 HG3 0.04 -0.00 0.08 -0.04 2.39 2.47 2q6wE1 GLN 110 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 2q6wE1 GLN 110 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2q6wE1 HIS 111 H 0.11 0.26 -0.92 -0.55 8.41 7.32 2q6wE1 HIS 111 HA -0.04 0.13 0.86 -0.75 4.63 4.82 2q6wE1 HIS 111 HB2 -0.07 0.01 -0.05 -0.04 3.26 3.12 2q6wE1 HIS 111 HB3 -0.13 0.09 -0.10 -0.04 3.20 3.01 2q6wE1 HIS 111 HD2 -0.05 0.02 0.04 -0.04 6.97 6.93 2q6wE1 HIS 111 HE1 -0.28 -0.02 0.02 -0.04 7.75 7.43 2q6wE1 HIS 112 H -0.66 0.08 0.11 -0.55 8.41 7.40 2q6wE1 HIS 112 HA -0.12 0.18 0.65 -0.75 4.63 4.59 2q6wE1 HIS 112 HB2 -0.15 0.05 0.09 -0.04 3.26 3.21 2q6wE1 HIS 112 HB3 -0.22 -0.02 0.12 -0.04 3.20 3.05 2q6wE1 HIS 112 HD2 -0.42 0.01 0.06 -0.04 6.97 6.58 2q6wE1 HIS 112 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2q6wE1 ASN 113 H -0.05 0.81 0.44 -0.55 8.53 9.18 2q6wE1 ASN 113 HA -0.01 0.11 0.59 -0.75 4.76 4.70 2q6wE1 ASN 113 HB2 -0.05 0.16 -0.25 -0.04 2.88 2.70 2q6wE1 ASN 113 HB3 -0.20 -0.08 -0.13 -0.04 2.79 2.34 2q6wE1 ASN 113 HD21 -0.03 0.35 0.13 -0.04 7.03 7.44 2q6wE1 ASN 113 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 2q6wE1 LEU 114 H -0.16 0.18 0.22 -0.55 8.37 8.07 2q6wE1 LEU 114 HA -0.26 0.36 0.91 -0.75 4.35 4.60 2q6wE1 LEU 114 HB2 -0.10 -0.07 0.14 -0.04 1.64 1.57 2q6wE1 LEU 114 HB3 -0.16 -0.00 -0.00 -0.04 1.64 1.43 2q6wE1 LEU 114 HG -0.10 0.01 -0.10 -0.04 1.64 1.41 2q6wE1 LEU 114 HD13 -0.13 0.02 -0.21 -0.04 0.93 0.57 2q6wE1 LEU 114 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 2q6wE1 LEU 115 H -0.54 0.74 0.33 -0.55 8.37 8.36 2q6wE1 LEU 115 HA -0.64 0.09 0.78 -0.75 4.35 3.83 2q6wE1 LEU 115 HB2 -0.93 0.02 0.08 -0.04 1.64 0.76 2q6wE1 LEU 115 HB3 -1.22 -0.03 0.15 -0.04 1.64 0.49 2q6wE1 LEU 115 HG -0.51 0.04 -0.15 -0.04 1.64 0.98 2q6wE1 LEU 115 HD13 -1.65 0.00 -0.17 -0.04 0.93 -0.93 2q6wE1 LEU 115 HD23 -1.04 -0.01 -0.09 -0.04 0.89 -0.29 2q6wE1 VAL 116 H -0.49 0.90 0.27 -0.55 8.24 8.38 2q6wE1 VAL 116 HA -0.08 0.12 0.83 -0.75 4.13 4.24 2q6wE1 VAL 116 HB -1.41 0.08 0.09 -0.04 2.12 0.83 2q6wE1 VAL 116 HG13 -0.17 -0.02 -0.27 -0.04 0.97 0.46 2q6wE1 VAL 116 HG23 -0.23 -0.01 -0.16 -0.04 0.95 0.51 2q6wE1 CYS 117 H 0.22 0.73 0.13 -0.55 8.50 9.03 2q6wE1 CYS 117 HA -0.01 0.24 0.92 -0.75 4.58 4.97 2q6wE1 CYS 117 HB2 -0.46 -0.01 0.04 -0.04 2.97 2.50 2q6wE1 CYS 117 HB3 -0.16 -0.04 0.24 -0.04 2.97 2.98 2q6wE1 SER 118 H 0.04 0.66 0.07 -0.55 8.46 8.68 2q6wE1 SER 118 HA 0.09 0.13 1.00 -0.75 4.49 4.95 2q6wE1 SER 118 HB2 0.28 -0.05 0.05 -0.04 3.95 4.19 2q6wE1 SER 118 HB3 0.25 0.07 0.20 -0.04 3.93 4.41 2q6wE1 VAL 119 H 0.10 0.75 0.32 -0.55 8.24 8.85 2q6wE1 VAL 119 HA 0.05 0.31 0.90 -0.75 4.13 4.63 2q6wE1 VAL 119 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 2q6wE1 VAL 119 HG13 -0.24 0.00 -0.20 -0.04 0.97 0.49 2q6wE1 VAL 119 HG23 -0.09 0.01 -0.33 -0.04 0.95 0.50 2q6wE1 SER 120 H 0.15 0.70 0.31 -0.55 8.46 9.08 2q6wE1 SER 120 HA 0.20 0.19 1.37 -0.75 4.49 5.49 2q6wE1 SER 120 HB2 0.07 -0.01 0.06 -0.04 3.95 4.03 2q6wE1 SER 120 HB3 0.10 -0.03 -0.11 -0.04 3.93 3.85 2q6wE1 GLY 121 H -0.01 0.30 0.27 -0.55 8.43 8.44 2q6wE1 GLY 121 HA2 0.04 -0.04 0.29 -0.51 4.01 3.80 2q6wE1 GLY 121 HA3 0.09 0.09 0.29 -0.51 4.01 3.97 2q6wE1 PHE 122 H -0.26 0.30 -0.01 -0.55 8.34 7.82 2q6wE1 PHE 122 HA 0.08 0.33 0.15 -0.75 4.62 4.42 2q6wE1 PHE 122 HB2 -0.64 0.16 -0.14 -0.04 3.15 2.49 2q6wE1 PHE 122 HB3 -0.23 -0.10 -0.41 -0.04 3.06 2.28 2q6wE1 PHE 122 HD2 -0.07 0.16 -0.39 -0.04 7.28 6.94 2q6wE1 PHE 122 HE2 -0.09 0.36 -0.14 -0.04 7.38 7.47 2q6wE1 PHE 122 HZ 0.00 -0.08 -0.32 -0.04 7.32 6.89 2q6wE1 TYR 123 H 0.44 0.65 0.30 -0.55 8.29 9.13 2q6wE1 TYR 123 HA 0.43 -0.07 0.17 -0.75 4.56 4.33 2q6wE1 TYR 123 HB2 0.28 0.24 -0.09 -0.04 3.06 3.44 2q6wE1 TYR 123 HB3 0.28 -0.09 0.00 -0.04 2.98 3.13 2q6wE1 TYR 123 HD2 0.28 0.08 -0.41 -0.04 7.15 7.06 2q6wE1 TYR 123 HE2 0.12 0.06 -0.05 -0.04 6.85 6.94 2q6wE1 PRO 124 HA -1.76 0.04 0.23 -0.51 4.44 2.44 2q6wE1 PRO 124 HB2 -0.32 -0.16 0.11 -0.04 2.28 1.87 2q6wE1 PRO 124 HB3 -0.25 0.15 0.11 -0.04 2.02 1.99 2q6wE1 PRO 124 HG2 -0.17 -0.01 -0.01 -0.04 2.03 1.81 2q6wE1 PRO 124 HG3 -0.08 0.07 0.09 -0.04 2.03 2.07 2q6wE1 PRO 124 HD2 -0.12 0.03 0.41 -0.04 3.68 3.96 2q6wE1 PRO 124 HD3 0.14 0.39 0.16 -0.04 3.65 4.30 2q6wE1 GLY 125 H -0.81 0.09 0.04 -0.55 8.43 7.21 2q6wE1 GLY 125 HA2 -2.34 0.05 0.33 -0.51 4.01 1.54 2q6wE1 GLY 125 HA3 -1.19 -0.03 0.27 -0.51 4.01 2.54 2q6wE1 SER 126 H -0.25 0.01 -0.11 -0.55 8.46 7.55 2q6wE1 SER 126 HA -0.09 -0.07 0.33 -0.75 4.49 3.91 2q6wE1 SER 126 HB2 -0.14 -0.08 0.08 -0.04 3.95 3.77 2q6wE1 SER 126 HB3 -0.14 0.08 0.04 -0.04 3.93 3.86 2q6wE1 ILE 127 H -0.06 0.21 0.24 -0.55 8.25 8.09 2q6wE1 ILE 127 HA -0.07 0.28 0.98 -0.75 4.18 4.62 2q6wE1 ILE 127 HB -0.28 0.21 -0.43 -0.04 1.89 1.35 2q6wE1 ILE 127 HG12 -0.29 -0.07 -0.20 -0.04 1.49 0.89 2q6wE1 ILE 127 HG13 -0.22 0.18 -0.03 -0.04 1.21 1.09 2q6wE1 ILE 127 HG23 -0.13 -0.05 -0.22 -0.04 0.93 0.49 2q6wE1 ILE 127 HD13 -1.19 -0.02 -0.21 -0.04 0.88 -0.58 2q6wE1 GLU 128 H -0.10 0.64 0.38 -0.55 8.60 8.98 2q6wE1 GLU 128 HA -0.05 0.15 0.90 -0.75 4.29 4.52 2q6wE1 VAL 129 H -0.06 0.29 0.14 -0.55 8.24 8.06 2q6wE1 VAL 129 HA -0.13 0.33 1.06 -0.75 4.13 4.64 2q6wE1 VAL 129 HB -0.08 -0.06 0.03 -0.04 2.12 1.98 2q6wE1 VAL 129 HG13 -0.23 0.01 -0.15 -0.04 0.97 0.55 2q6wE1 VAL 129 HG23 -0.13 -0.01 -0.31 -0.04 0.95 0.46 2q6wE1 ARG 130 H -0.11 0.78 0.37 -0.55 8.46 8.95 2q6wE1 ARG 130 HA -0.04 0.15 0.91 -0.75 4.34 4.60 2q6wE1 ARG 130 HB2 0.18 0.00 0.01 -0.04 1.90 2.06 2q6wE1 ARG 130 HB3 -0.09 0.02 0.03 -0.04 1.80 1.72 2q6wE1 ARG 130 HG2 -0.02 0.09 -0.13 -0.04 1.67 1.57 2q6wE1 ARG 130 HG3 0.01 -0.05 -0.41 -0.04 1.67 1.17 2q6wE1 ARG 130 HD2 0.12 -0.00 -0.11 -0.04 3.22 3.18 2q6wE1 ARG 130 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.15 2q6wE1 TRP 131 H 0.04 0.25 0.23 -0.55 7.97 7.94 2q6wE1 TRP 131 HA 0.09 0.39 1.21 -0.75 4.62 5.55 2q6wE1 TRP 131 HB2 -0.07 0.07 0.08 -0.04 3.23 3.27 2q6wE1 TRP 131 HB3 0.00 -0.03 -0.07 -0.04 3.23 3.09 2q6wE1 TRP 131 HD1 -0.05 -0.00 -0.30 -0.04 7.22 6.82 2q6wE1 TRP 131 HE1 -0.09 0.36 -0.31 -0.04 10.20 10.12 2q6wE1 TRP 131 HE3 0.17 0.06 -0.13 -0.04 7.59 7.65 2q6wE1 TRP 131 HZ2 -0.16 -0.03 -0.59 -0.04 7.44 6.62 2q6wE1 TRP 131 HZ3 0.20 -0.03 -0.45 -0.04 7.13 6.81 2q6wE1 TRP 131 HH2 -0.07 -0.03 -0.25 -0.04 7.19 6.80 2q6wE1 PHE 132 H 0.65 0.67 0.40 -0.55 8.34 9.52 2q6wE1 PHE 132 HA 0.17 0.33 0.75 -0.75 4.62 5.11 2q6wE1 PHE 132 HB2 0.13 -0.03 0.01 -0.04 3.15 3.21 2q6wE1 PHE 132 HB3 0.09 -0.13 -0.30 -0.04 3.06 2.68 2q6wE1 PHE 132 HD2 0.04 0.11 -0.47 -0.04 7.28 6.92 2q6wE1 PHE 132 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.20 2q6wE1 PHE 132 HZ 0.01 0.01 -0.09 -0.04 7.32 7.20 2q6wE1 ARG 133 H 0.17 0.45 0.17 -0.55 8.46 8.69 2q6wE1 ARG 133 HA 0.07 0.12 0.72 -0.75 4.34 4.49 2q6wE1 ARG 133 HB2 0.10 0.04 -0.03 -0.04 1.90 1.96 2q6wE1 ARG 133 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 2q6wE1 ASN 134 H 0.04 -0.04 -0.07 -0.55 8.53 7.90 2q6wE1 ASN 134 HA -0.02 0.28 0.47 -0.75 4.76 4.73 2q6wE1 GLY 135 H 0.10 0.25 -0.10 -0.55 8.43 8.13 2q6wE1 GLY 135 HA2 0.06 0.06 0.32 -0.51 4.01 3.94 2q6wE1 GLY 135 HA3 0.06 0.19 0.64 -0.51 4.01 4.39 2q6wE1 GLN 136 H 0.13 -0.13 -0.35 -0.55 8.47 7.57 2q6wE1 GLU 137 H 0.09 0.15 0.19 -0.55 8.60 8.48 2q6wE1 GLU 137 HA -0.98 0.24 0.76 -0.75 4.29 3.55 2q6wE1 GLU 137 HB2 -0.37 0.01 0.12 -0.04 2.09 1.81 2q6wE1 GLU 137 HB3 -0.13 -0.06 0.10 -0.04 1.99 1.86 2q6wE1 GLU 137 HG2 -0.20 -0.07 -0.51 -0.04 2.34 1.52 2q6wE1 GLU 137 HG3 -0.58 0.20 0.07 -0.04 2.34 2.00 2q6wE1 GLU 138 H -0.18 0.63 0.20 -0.55 8.60 8.71 2q6wE1 GLU 138 HA -0.03 0.02 0.76 -0.75 4.29 4.29 2q6wE1 GLU 138 HB2 0.06 -0.04 -0.07 -0.04 2.09 2.00 2q6wE1 GLU 138 HB3 0.00 0.10 -0.02 -0.04 1.99 2.04 2q6wE1 LYS 139 H -0.04 0.17 0.08 -0.55 8.42 8.08 2q6wE1 ALA 140 H -0.02 0.03 0.04 -0.55 8.40 7.90 2q6wE1 GLY 141 H -0.04 0.17 0.19 -0.55 8.43 8.21 2q6wE1 GLY 141 HA2 -0.06 0.03 0.30 -0.51 4.01 3.77 2q6wE1 GLY 141 HA3 -0.08 0.12 0.24 -0.51 4.01 3.78 2q6wE1 VAL 142 H -0.03 0.12 -0.13 -0.55 8.24 7.65 2q6wE1 VAL 142 HA -0.04 0.40 1.05 -0.75 4.13 4.80 2q6wE1 VAL 142 HB 0.04 -0.00 0.06 -0.04 2.12 2.17 2q6wE1 VAL 142 HG13 0.15 -0.01 -0.24 -0.04 0.97 0.83 2q6wE1 VAL 142 HG23 0.07 0.00 -0.26 -0.04 0.95 0.72 2q6wE1 VAL 143 H -0.01 0.71 0.26 -0.55 8.24 8.64 2q6wE1 VAL 143 HA -0.00 0.13 0.80 -0.75 4.13 4.30 2q6wE1 VAL 143 HB -0.03 -0.06 0.13 -0.04 2.12 2.11 2q6wE1 VAL 143 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 2q6wE1 VAL 143 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 2q6wE1 SER 144 H 0.02 0.23 0.14 -0.55 8.46 8.31 2q6wE1 SER 144 HA 0.04 0.34 1.33 -0.75 4.49 5.45 2q6wE1 SER 144 HB2 0.05 0.03 -0.02 -0.04 3.95 3.97 2q6wE1 SER 144 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 2q6wE1 THR 145 H 0.04 0.55 0.37 -0.55 8.28 8.70 2q6wE1 THR 145 HA 0.03 0.08 0.70 -0.75 4.39 4.44 2q6wE1 THR 145 HB 0.04 0.02 0.06 -0.04 4.32 4.40 2q6wE1 THR 145 HG23 0.04 0.01 0.08 -0.04 1.22 1.31 2q6wE1 GLY 146 H 0.04 -0.07 -0.19 -0.55 8.43 7.67 2q6wE1 GLY 146 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 2q6wE1 GLY 146 HA3 0.03 0.16 0.67 -0.51 4.01 4.37 2q6wE1 LEU 147 H 0.05 0.09 0.14 -0.55 8.37 8.11 2q6wE1 LEU 147 HA 0.15 0.13 0.36 -0.75 4.35 4.24 2q6wE1 LEU 147 HB2 0.04 -0.05 0.12 -0.04 1.64 1.70 2q6wE1 LEU 147 HB3 0.11 -0.03 0.04 -0.04 1.64 1.72 2q6wE1 LEU 147 HG 0.08 -0.01 -0.14 -0.04 1.64 1.53 2q6wE1 LEU 147 HD13 0.18 0.10 -0.08 -0.04 0.93 1.08 2q6wE1 LEU 147 HD23 -0.22 -0.07 -0.13 -0.04 0.89 0.43 2q6wE1 ILE 148 H 0.13 1.02 0.50 -0.55 8.25 9.35 2q6wE1 ILE 148 HA 0.05 0.14 1.01 -0.75 4.18 4.63 2q6wE1 ILE 148 HB 0.03 -0.04 0.10 -0.04 1.89 1.95 2q6wE1 ILE 148 HG12 0.02 -0.01 -0.07 -0.04 1.49 1.40 2q6wE1 ILE 148 HG13 0.05 0.10 -0.49 -0.04 1.21 0.84 2q6wE1 ILE 148 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.63 2q6wE1 ILE 148 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.74 2q6wE1 GLN 149 H -0.03 0.23 0.14 -0.55 8.47 8.26 2q6wE1 GLN 149 HA -0.78 0.17 0.86 -0.75 4.36 3.86 2q6wE1 GLN 149 HB2 -0.05 0.03 0.04 -0.04 2.15 2.13 2q6wE1 GLN 149 HB3 -0.14 0.03 0.21 -0.04 2.02 2.07 2q6wE1 GLN 149 HG2 -0.35 -0.09 -0.01 -0.04 2.40 1.91 2q6wE1 GLN 149 HG3 -0.90 0.04 0.06 -0.04 2.39 1.55 2q6wE1 GLN 149 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 2q6wE1 GLN 149 HE22 -0.32 -0.01 -0.02 -0.04 7.69 7.30 2q6wE1 ASN 150 H -0.39 0.72 0.33 -0.55 8.53 8.64 2q6wE1 ASN 150 HA -0.12 0.16 0.44 -0.75 4.76 4.49 2q6wE1 ASN 150 HB2 -0.13 -0.10 -0.05 -0.04 2.88 2.56 2q6wE1 ASN 150 HB3 -0.07 0.04 0.08 -0.04 2.79 2.79 2q6wE1 ASN 150 HD21 -0.08 -0.02 -0.34 -0.04 7.03 6.55 2q6wE1 ASN 150 HD22 -0.10 -0.03 -0.33 -0.04 7.74 7.23 2q6wE1 GLY 151 H -0.28 0.06 -0.36 -0.55 8.43 7.31 2q6wE1 GLY 151 HA2 -0.19 0.01 0.32 -0.51 4.01 3.64 2q6wE1 GLY 151 HA3 -0.10 0.18 0.52 -0.51 4.01 4.10 2q6wE1 ASP 152 H -0.12 -0.01 -0.36 -0.55 8.40 7.37 2q6wE1 ASP 152 HA 0.13 0.27 0.87 -0.75 4.63 5.15 2q6wE1 ASP 152 HB2 0.06 0.04 0.12 -0.04 2.71 2.89 2q6wE1 ASP 152 HB3 0.01 0.08 -0.15 -0.04 2.70 2.60 2q6wE1 TRP 153 H -0.19 0.04 -0.13 -0.55 7.97 7.14 2q6wE1 TRP 153 HA -0.03 -0.01 0.23 -0.75 4.62 4.06 2q6wE1 TRP 153 HB2 -0.12 0.28 0.00 -0.04 3.23 3.35 2q6wE1 TRP 153 HB3 -0.34 0.03 0.21 -0.04 3.23 3.09 2q6wE1 TRP 153 HD1 -0.07 -0.02 -0.32 -0.04 7.22 6.77 2q6wE1 TRP 153 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.08 2q6wE1 TRP 153 HE3 -1.08 0.02 0.03 -0.04 7.59 6.52 2q6wE1 TRP 153 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.36 2q6wE1 TRP 153 HZ3 -0.13 0.03 0.02 -0.04 7.13 7.01 2q6wE1 TRP 153 HH2 -0.04 -0.05 -0.02 -0.04 7.19 7.04 2q6wE1 THR 154 H -0.12 -0.11 -0.09 -0.55 8.28 7.42 2q6wE1 THR 154 HA 0.19 0.49 0.57 -0.75 4.39 4.89 2q6wE1 THR 154 HB -0.02 -0.08 -0.17 -0.04 4.32 4.02 2q6wE1 THR 154 HG23 0.09 0.07 -0.35 -0.04 1.22 0.99 2q6wE1 PHE 155 H -0.25 0.55 0.29 -0.55 8.34 8.38 2q6wE1 PHE 155 HA -0.27 0.20 1.18 -0.75 4.62 4.97 2q6wE1 PHE 155 HB2 -1.61 0.11 -0.06 -0.04 3.15 1.55 2q6wE1 PHE 155 HB3 -0.62 0.03 0.04 -0.04 3.06 2.46 2q6wE1 PHE 155 HD2 -0.17 0.21 -0.32 -0.04 7.28 6.95 2q6wE1 PHE 155 HE2 -0.27 0.00 -0.12 -0.04 7.38 6.96 2q6wE1 PHE 155 HZ -0.16 0.00 -0.02 -0.04 7.32 7.10 2q6wE1 GLN 156 H -0.03 0.71 0.49 -0.55 8.47 9.10 2q6wE1 GLN 156 HA 0.15 0.28 0.78 -0.75 4.36 4.82 2q6wE1 GLN 156 HB2 0.09 0.07 0.18 -0.04 2.15 2.45 2q6wE1 GLN 156 HB3 0.00 -0.10 0.04 -0.04 2.02 1.92 2q6wE1 GLN 156 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 2q6wE1 GLN 156 HG3 0.05 -0.00 -0.20 -0.04 2.39 2.20 2q6wE1 GLN 156 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 2q6wE1 GLN 156 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.48 2q6wE1 THR 157 H 0.25 0.83 0.46 -0.55 8.28 9.27 2q6wE1 THR 157 HA 0.12 0.20 0.46 -0.75 4.39 4.42 2q6wE1 THR 157 HB 0.21 0.05 -0.06 -0.04 4.32 4.47 2q6wE1 THR 157 HG23 0.12 0.00 -0.15 -0.04 1.22 1.15 2q6wE1 LEU 158 H 0.07 0.20 0.19 -0.55 8.37 8.28 2q6wE1 LEU 158 HA 0.06 0.31 0.98 -0.75 4.35 4.95 2q6wE1 LEU 158 HB2 0.06 -0.04 0.14 -0.04 1.64 1.75 2q6wE1 LEU 158 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.60 2q6wE1 LEU 158 HG 0.10 0.03 0.06 -0.04 1.64 1.79 2q6wE1 LEU 158 HD13 0.08 -0.03 -0.33 -0.04 0.93 0.61 2q6wE1 LEU 158 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 2q6wE1 VAL 159 H 0.06 0.90 0.25 -0.55 8.24 8.90 2q6wE1 VAL 159 HA 0.09 0.19 1.07 -0.75 4.13 4.73 2q6wE1 VAL 159 HB -0.00 0.00 0.10 -0.04 2.12 2.18 2q6wE1 VAL 159 HG13 0.19 0.02 -0.21 -0.04 0.97 0.93 2q6wE1 VAL 159 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.72 2q6wE1 MET 160 H 0.08 0.78 0.30 -0.55 8.47 9.07 2q6wE1 MET 160 HA 0.04 0.35 1.02 -0.75 4.52 5.17 2q6wE1 MET 160 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.13 2q6wE1 MET 160 HB3 -0.13 -0.05 -0.08 -0.04 2.03 1.74 2q6wE1 MET 160 HG2 -0.06 -0.06 -0.19 -0.04 2.63 2.28 2q6wE1 MET 160 HG3 0.01 0.07 -0.13 -0.04 2.56 2.47 2q6wE1 MET 160 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 2q6wE1 LEU 161 H -0.55 0.60 0.41 -0.55 8.37 8.29 2q6wE1 LEU 161 HA -0.34 0.37 1.25 -0.75 4.35 4.87 2q6wE1 LEU 161 HB2 -1.60 0.01 -0.09 -0.04 1.64 -0.09 2q6wE1 LEU 161 HB3 -1.63 -0.09 0.11 -0.04 1.64 -0.01 2q6wE1 LEU 161 HG -0.44 0.11 -0.55 -0.04 1.64 0.72 2q6wE1 LEU 161 HD13 -0.22 0.01 -0.10 -0.04 0.93 0.58 2q6wE1 LEU 161 HD23 -0.70 -0.05 -0.15 -0.04 0.89 -0.05 2q6wE1 GLU 162 H -0.21 0.97 0.38 -0.55 8.60 9.20 2q6wE1 GLU 162 HA -0.20 0.14 0.89 -0.75 4.29 4.38 2q6wE1 GLU 162 HB2 -0.12 -0.07 0.25 -0.04 2.09 2.11 2q6wE1 GLU 162 HB3 -0.12 -0.01 0.03 -0.04 1.99 1.86 2q6wE1 GLU 162 HG2 -0.12 -0.01 -0.01 -0.04 2.34 2.16 2q6wE1 GLU 162 HG3 -0.12 0.15 0.03 -0.04 2.34 2.36 2q6wE1 THR 163 H -0.21 0.81 0.45 -0.55 8.28 8.78 2q6wE1 THR 163 HA -0.12 0.14 0.70 -0.75 4.39 4.35 2q6wE1 THR 163 HB -0.22 -0.06 -0.14 -0.04 4.32 3.86 2q6wE1 THR 163 HG23 -0.81 0.02 -0.22 -0.04 1.22 0.16 2q6wE1 VAL 164 H 0.02 0.21 -0.03 -0.55 8.24 7.89 2q6wE1 VAL 164 HA 0.01 0.29 0.21 -0.75 4.13 3.88 2q6wE1 VAL 164 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 2q6wE1 VAL 164 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.55 2q6wE1 VAL 164 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.78 2q6wE1 PRO 165 HA 0.29 0.05 0.41 -0.51 4.44 4.68 2q6wE1 PRO 165 HB2 0.25 -0.10 -0.00 -0.04 2.28 2.39 2q6wE1 PRO 165 HB3 0.49 -0.00 0.02 -0.04 2.02 2.49 2q6wE1 PRO 165 HG2 0.18 0.11 -0.04 -0.04 2.03 2.25 2q6wE1 PRO 165 HG3 0.04 0.02 -0.07 -0.04 2.03 1.97 2q6wE1 PRO 165 HD2 0.06 0.39 0.08 -0.04 3.68 4.17 2q6wE1 PRO 165 HD3 -0.02 0.12 -0.22 -0.04 3.65 3.49 2q6wE1 ARG 166 H 0.14 0.19 0.23 -0.55 8.46 8.47 2q6wE1 ARG 166 HA 0.06 0.09 0.65 -0.75 4.34 4.39 2q6wE1 ARG 166 HB2 0.04 -0.00 0.06 -0.04 1.90 1.96 2q6wE1 ARG 166 HB3 0.03 0.07 0.07 -0.04 1.80 1.92 2q6wE1 SER 167 H 0.03 0.18 0.07 -0.55 8.46 8.20 2q6wE1 GLY 168 H -0.05 -0.07 0.17 -0.55 8.43 7.94 2q6wE1 GLY 168 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.76 2q6wE1 GLY 168 HA3 -0.03 0.13 0.51 -0.51 4.01 4.11 2q6wE1 GLU 169 H -0.02 0.13 -0.08 -0.55 8.60 8.09 2q6wE1 GLU 169 HA -0.10 0.18 0.86 -0.75 4.29 4.48 2q6wE1 GLU 169 HB2 0.02 0.20 0.15 -0.04 2.09 2.41 2q6wE1 GLU 169 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.90 2q6wE1 GLU 169 HG2 -0.48 0.11 -0.02 -0.04 2.34 1.91 2q6wE1 GLU 169 HG3 -0.13 0.05 0.07 -0.04 2.34 2.29 2q6wE1 VAL 170 H -0.17 0.31 0.22 -0.55 8.24 8.05 2q6wE1 TYR 171 H 0.47 0.48 0.31 -0.55 8.29 9.01 2q6wE1 TYR 171 HA 0.30 0.25 0.79 -0.75 4.56 5.14 2q6wE1 TYR 171 HB2 0.55 -0.07 0.14 -0.04 3.06 3.64 2q6wE1 TYR 171 HB3 0.38 0.04 -0.00 -0.04 2.98 3.36 2q6wE1 TYR 171 HD2 0.33 0.06 -0.05 -0.04 7.15 7.45 2q6wE1 TYR 171 HE2 0.17 -0.05 -0.07 -0.04 6.85 6.86 2q6wE1 THR 172 H 0.59 0.88 0.38 -0.55 8.28 9.57 2q6wE1 THR 172 HA 0.28 0.37 1.32 -0.75 4.39 5.61 2q6wE1 THR 172 HB 0.25 -0.09 -0.03 -0.04 4.32 4.40 2q6wE1 THR 172 HG23 0.01 0.00 -0.35 -0.04 1.22 0.84 2q6wE1 CYS 173 H -0.12 0.83 0.35 -0.55 8.50 9.01 2q6wE1 CYS 173 HA -0.94 0.31 1.08 -0.75 4.58 4.28 2q6wE1 CYS 173 HB2 -1.52 -0.02 0.03 -0.04 2.97 1.42 2q6wE1 CYS 173 HB3 -0.41 -0.08 0.14 -0.04 2.97 2.59 2q6wE1 GLN 174 H -0.14 0.75 0.31 -0.55 8.47 8.84 2q6wE1 GLN 174 HA -0.10 0.36 1.22 -0.75 4.36 5.09 2q6wE1 GLN 174 HB2 -0.07 -0.04 -0.14 -0.04 2.15 1.86 2q6wE1 GLN 174 HB3 0.22 -0.04 -0.03 -0.04 2.02 2.13 2q6wE1 GLN 174 HG2 0.00 -0.03 -0.55 -0.04 2.40 1.79 2q6wE1 GLN 174 HG3 -0.06 0.07 -0.16 -0.04 2.39 2.20 2q6wE1 GLN 174 HE21 -0.32 -0.02 -0.11 -0.04 6.97 6.48 2q6wE1 GLN 174 HE22 -0.21 0.02 -0.14 -0.04 7.69 7.31 2q6wE1 VAL 175 H -0.09 0.83 0.33 -0.55 8.24 8.77 2q6wE1 VAL 175 HA -0.11 0.40 1.10 -0.75 4.13 4.76 2q6wE1 VAL 175 HB -0.11 -0.07 0.04 -0.04 2.12 1.94 2q6wE1 VAL 175 HG13 -0.19 -0.00 -0.26 -0.04 0.97 0.47 2q6wE1 VAL 175 HG23 -0.17 -0.02 -0.32 -0.04 0.95 0.41 2q6wE1 GLU 176 H -0.08 0.60 0.44 -0.55 8.60 9.01 2q6wE1 GLU 176 HA -0.06 0.23 1.19 -0.75 4.29 4.90 2q6wE1 GLU 176 HB2 -0.05 -0.08 0.07 -0.04 2.09 1.99 2q6wE1 GLU 176 HB3 -0.05 0.08 -0.04 -0.04 1.99 1.93 2q6wE1 GLU 176 HG2 -0.04 0.14 -0.12 -0.04 2.34 2.27 2q6wE1 GLU 176 HG3 -0.04 -0.14 -0.71 -0.04 2.34 1.40 2q6wE1 HIS 177 H -0.04 0.44 0.26 -0.55 8.41 8.53 2q6wE1 HIS 177 HA -0.14 0.30 0.98 -0.75 4.63 5.01 2q6wE1 HIS 177 HB2 -0.26 -0.03 -0.36 -0.04 3.26 2.57 2q6wE1 HIS 177 HB3 -0.15 -0.07 -0.06 -0.04 3.20 2.88 2q6wE1 HIS 177 HD2 -0.24 0.12 -0.15 -0.04 6.97 6.66 2q6wE1 HIS 177 HE1 0.19 0.54 -0.06 -0.04 7.75 8.38 2q6wE1 PRO 178 HA -0.15 0.09 0.33 -0.51 4.44 4.20 2q6wE1 PRO 178 HB2 -0.22 0.11 0.05 -0.04 2.28 2.18 2q6wE1 PRO 178 HB3 -0.13 -0.02 0.15 -0.04 2.02 1.97 2q6wE1 PRO 178 HG2 -0.25 -0.00 0.08 -0.04 2.03 1.82 2q6wE1 PRO 178 HG3 -0.21 -0.04 0.06 -0.04 2.03 1.80 2q6wE1 PRO 178 HD2 -1.46 0.18 0.13 -0.04 3.68 2.48 2q6wE1 PRO 178 HD3 -0.49 0.35 0.30 -0.04 3.65 3.77 2q6wE1 SER 179 H -0.06 0.06 -0.64 -0.55 8.46 7.28 2q6wE1 SER 179 HA 0.07 0.16 0.48 -0.75 4.49 4.45 2q6wE1 SER 179 HB2 0.38 -0.05 -0.20 -0.04 3.95 4.04 2q6wE1 SER 179 HB3 0.39 0.16 -0.14 -0.04 3.93 4.29 2q6wE1 VAL 180 H -0.08 0.56 -0.17 -0.55 8.24 8.00 2q6wE1 VAL 180 HA -0.19 0.04 0.77 -0.75 4.13 3.99 2q6wE1 VAL 180 HB -0.13 -0.07 -0.10 -0.04 2.12 1.77 2q6wE1 VAL 180 HG13 -0.08 -0.06 -0.22 -0.04 0.97 0.57 2q6wE1 VAL 180 HG23 -0.41 0.00 -0.03 -0.04 0.95 0.47 2q6wE1 THR 181 H -0.05 0.02 0.11 -0.55 8.28 7.81 2q6wE1 THR 181 HA -0.03 0.21 0.81 -0.75 4.39 4.62 2q6wE1 THR 181 HB -0.01 -0.02 0.00 -0.04 4.32 4.25 2q6wE1 THR 181 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.15 2q6wE1 SER 182 H -0.03 -0.02 0.04 -0.55 8.46 7.90 2q6wE1 SER 182 HA -0.03 0.23 0.95 -0.75 4.49 4.88 2q6wE1 SER 182 HB2 -0.04 -0.07 0.19 -0.04 3.95 3.99 2q6wE1 SER 182 HB3 -0.03 0.03 0.16 -0.04 3.93 4.04 2q6wE1 ALA 183 H -0.04 0.27 0.12 -0.55 8.40 8.21 2q6wE1 ALA 183 HA -0.06 0.31 0.83 -0.75 4.34 4.67 2q6wE1 ALA 183 HB3 -0.06 -0.02 -0.10 -0.04 1.41 1.19 2q6wE1 LEU 184 H -0.07 0.34 0.23 -0.55 8.37 8.32 2q6wE1 LEU 184 HA -0.04 0.10 0.88 -0.75 4.35 4.53 2q6wE1 LEU 184 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.52 2q6wE1 LEU 184 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2q6wE1 LEU 184 HG -0.03 0.09 0.03 -0.04 1.64 1.69 2q6wE1 LEU 184 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2q6wE1 LEU 184 HD23 -0.08 0.00 0.01 -0.04 0.89 0.78 2q6wE1 THR 185 H -0.03 0.32 0.20 -0.55 8.28 8.22 2q6wE1 THR 185 HA -0.07 0.34 0.81 -0.75 4.39 4.71 2q6wE1 THR 185 HB -0.05 -0.04 -0.07 -0.04 4.32 4.13 2q6wE1 THR 185 HG23 -0.10 0.00 -0.26 -0.04 1.22 0.83 2q6wE1 VAL 186 H -0.07 0.67 0.28 -0.55 8.24 8.57 2q6wE1 VAL 186 HA 0.04 0.11 0.23 -0.75 4.13 3.76 2q6wE1 VAL 186 HB 0.05 0.05 0.26 -0.04 2.12 2.45 2q6wE1 VAL 186 HG13 -0.01 0.06 -0.24 -0.04 0.97 0.74 2q6wE1 VAL 186 HG23 0.12 0.02 -0.07 -0.04 0.95 0.97 2q6wE1 GLU 187 H 0.10 0.20 0.13 -0.55 8.60 8.49 2q6wE1 GLU 187 HA 0.24 0.39 0.84 -0.75 4.29 5.01 2q6wE1 GLU 187 HB2 0.09 -0.03 0.04 -0.04 2.09 2.15 2q6wE1 GLU 187 HB3 0.12 0.00 -0.06 -0.04 1.99 2.02 2q6wE1 GLU 187 HG2 0.08 0.02 -0.22 -0.04 2.34 2.18 2q6wE1 GLU 187 HG3 0.05 -0.02 -0.15 -0.04 2.34 2.17 2q6wE1 TRP 188 H 0.50 0.65 0.36 -0.55 7.97 8.94 2q6wE1 TRP 188 HA 0.13 0.17 0.72 -0.75 4.62 4.89 2q6wE1 TRP 188 HB2 0.21 0.06 -0.07 -0.04 3.23 3.39 2q6wE1 TRP 188 HB3 0.27 -0.03 0.05 -0.04 3.23 3.48 2q6wE1 TRP 188 HD1 0.12 0.13 -0.01 -0.04 7.22 7.42 2q6wE1 TRP 188 HE1 0.08 0.04 0.02 -0.04 10.20 10.29 2q6wE1 TRP 188 HE3 0.28 -0.03 -0.22 -0.04 7.59 7.59 2q6wE1 TRP 188 HZ2 0.03 0.06 -0.02 -0.04 7.44 7.46 2q6wE1 TRP 188 HZ3 0.11 -0.03 -0.13 -0.04 7.13 7.04 2q6wE1 TRP 188 HH2 0.01 -0.01 -0.08 -0.04 7.19 7.07 2q6wE1 ARG 189 H -0.67 0.23 0.11 -0.55 8.46 7.58 2q6wE1 ARG 189 HA -0.33 0.31 1.12 -0.75 4.34 4.68 2q6wE1 ARG 189 HB2 -0.28 0.04 0.11 -0.04 1.90 1.73 2q6wE1 ARG 189 HB3 -0.25 -0.11 0.03 -0.04 1.80 1.43 2q6wE1 ARG 189 HG2 -0.07 0.05 -0.29 -0.04 1.67 1.31 2q6wE1 ARG 189 HG3 -0.08 0.05 -0.10 -0.04 1.67 1.49 2q6wE1 ARG 189 HD2 -0.10 -0.08 -0.06 -0.04 3.22 2.94 2q6wE1 ARG 189 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.06 2q6wE1 ALA 190 H -0.37 0.61 0.18 -0.55 8.40 8.28 2q6wE1 ALA 190 HA -0.70 0.17 0.44 -0.75 4.34 3.50 2q6wE1 ALA 190 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51