============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 4 0.840 -0.357 -9.617 -34.299 -99.200 -91.000 TRP 5 1.040 -5.254 -13.281 -29.933 -99.200 -91.000 TRP6 5 1.020 -5.585 -12.128 -27.883 -99.200 -91.000 TRP 8 1.040 5.964 -15.576 -26.586 -99.200 -91.000 TRP6 8 1.020 7.171 -14.762 -24.709 -99.200 -91.000 TYR 25 0.840 -6.169 -7.202 -24.696 -99.200 -91.000 TRP 29 1.040 -1.185 -11.567 -15.041 -99.200 -91.000 TRP6 29 1.020 -2.672 -9.836 -15.698 -99.200 -91.000 PHE 35 1.000 1.461 -11.804 -18.750 -99.200 -91.000 TRP 41 1.040 -3.889 -1.297 -35.980 -99.200 -91.000 TRP6 41 1.020 -3.925 -0.356 -33.796 -99.200 -91.000 PHE 47 1.000 4.589 9.078 -39.569 -99.200 -91.000 TYR 52 0.840 -5.410 2.535 -23.123 -99.200 -91.000 TRP 57 1.040 -3.920 -1.837 -14.919 -99.200 -91.000 TRP6 57 1.020 -2.867 -3.522 -16.213 -99.200 -91.000 TYR 64 0.840 5.834 -3.667 -16.653 -99.200 -91.000 TYR 68 0.840 5.619 -6.066 -26.558 -99.200 -91.000 TRP 70 1.040 8.834 -7.165 -30.596 -99.200 -91.000 TRP6 70 1.020 10.958 -7.670 -29.703 -99.200 -91.000 TYR 78 0.840 7.294 0.198 -30.324 -99.200 -91.000 TYR 79 0.840 8.175 -3.003 -23.039 -99.200 -91.000 TRP 84 1.040 3.256 1.131 -11.939 -99.200 -91.000 TRP6 84 1.020 3.253 3.241 -13.034 -99.200 -91.000 TYR 87 0.840 7.351 -5.178 -7.063 -99.200 -91.000 TYR 93 0.840 15.357 10.887 -16.437 -99.200 -91.000 TYR 104 0.840 3.235 8.703 -21.017 -99.200 -91.000 TYR 107 0.840 12.771 5.247 -16.621 -99.200 -91.000 TYR 112 0.840 23.115 -7.904 -22.633 -99.200 -91.000 PHE 124 1.000 14.925 -8.140 -26.880 -99.200 -91.000 TYR 127 0.840 14.852 2.724 -28.591 -99.200 -91.000 TRP 128 1.040 11.729 0.059 -21.012 -99.200 -91.000 TRP6 128 1.020 10.085 -1.433 -20.189 -99.200 -91.000 PHE 145 1.000 5.087 4.500 -31.026 -99.200 -91.000 HIS 148 0.900 4.851 8.424 -25.554 -99.200 -91.000 TRP 152 1.040 10.820 6.912 -26.728 -99.200 -91.000 TRP6 152 1.020 9.599 5.038 -27.519 -99.200 -91.000 HIS 155 0.900 15.632 12.461 -24.440 -99.200 -91.000 TRP 163 1.040 8.208 1.063 -38.335 -99.200 -91.000 TRP6 163 1.020 7.584 1.937 -36.225 -99.200 -91.000 TYR 165 0.840 4.163 -8.208 -32.118 -99.200 -91.000 TYR 173 0.840 10.272 -12.359 -14.642 -99.200 -91.000 TRP 184 1.040 -11.199 3.324 -30.545 -99.200 -91.000 TRP6 184 1.020 -11.512 2.918 -28.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qz3A1 SER 2 HA 0.38 -0.07 0.20 -0.75 4.49 4.25 2qz3A1 SER 2 HB2 0.20 -0.20 0.28 -0.04 3.95 4.19 2qz3A1 SER 2 HB3 0.43 -0.21 0.17 -0.04 3.93 4.28 2qz3A1 THR 3 H 0.03 0.07 0.11 -0.55 8.28 7.94 2qz3A1 THR 3 HA -0.92 0.03 0.39 -0.75 4.39 3.14 2qz3A1 THR 3 HB -0.43 0.03 0.26 -0.04 4.32 4.14 2qz3A1 THR 3 HG23 -0.57 -0.01 -0.07 -0.04 1.22 0.52 2qz3A1 ASP 4 H -0.28 0.34 0.46 -0.55 8.40 8.37 2qz3A1 ASP 4 HA 0.03 0.23 0.77 -0.75 4.63 4.91 2qz3A1 ASP 4 HB2 0.11 -0.01 0.21 -0.04 2.71 2.98 2qz3A1 ASP 4 HB3 0.12 0.13 0.01 -0.04 2.70 2.92 2qz3A1 TYR 5 H -0.05 0.37 0.24 -0.55 8.29 8.30 2qz3A1 TYR 5 HA 0.03 0.22 0.89 -0.75 4.56 4.95 2qz3A1 TYR 5 HB2 0.05 -0.12 -0.32 -0.04 3.06 2.62 2qz3A1 TYR 5 HB3 -0.02 -0.08 -0.57 -0.04 2.98 2.27 2qz3A1 TYR 5 HD2 -0.02 -0.00 -0.23 -0.04 7.15 6.85 2qz3A1 TYR 5 HE2 -0.52 -0.00 -0.14 -0.04 6.85 6.14 2qz3A1 TRP 6 H -0.45 0.25 0.11 -0.55 7.97 7.33 2qz3A1 TRP 6 HA -0.41 0.22 0.87 -0.75 4.62 4.55 2qz3A1 TRP 6 HB2 -0.20 0.07 -0.04 -0.04 3.23 3.02 2qz3A1 TRP 6 HB3 -0.27 -0.02 0.11 -0.04 3.23 3.01 2qz3A1 TRP 6 HD1 -0.13 -0.01 -0.05 -0.04 7.22 6.98 2qz3A1 TRP 6 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 2qz3A1 TRP 6 HE3 -0.27 0.06 -0.04 -0.04 7.59 7.30 2qz3A1 TRP 6 HZ2 -0.03 -0.01 -0.32 -0.04 7.44 7.05 2qz3A1 TRP 6 HZ3 -0.50 -0.06 -0.18 -0.04 7.13 6.35 2qz3A1 TRP 6 HH2 0.01 -0.04 -0.21 -0.04 7.19 6.91 2qz3A1 GLN 7 H -0.73 0.82 0.25 -0.55 8.47 8.26 2qz3A1 GLN 7 HA -0.77 0.13 0.75 -0.75 4.36 3.71 2qz3A1 GLN 7 HB2 -0.44 -0.03 -0.20 -0.04 2.15 1.43 2qz3A1 GLN 7 HB3 -0.43 -0.01 -0.02 -0.04 2.02 1.51 2qz3A1 GLN 7 HG2 -0.15 -0.03 -0.29 -0.04 2.40 1.88 2qz3A1 GLN 7 HG3 -0.31 0.12 -0.44 -0.04 2.39 1.71 2qz3A1 GLN 7 HE21 -0.03 0.01 -0.14 -0.04 6.97 6.77 2qz3A1 GLN 7 HE22 0.03 0.06 -0.14 -0.04 7.69 7.59 2qz3A1 ASN 8 H -0.52 0.23 -0.00 -0.55 8.53 7.69 2qz3A1 ASN 8 HA -0.52 0.12 0.79 -0.75 4.76 4.39 2qz3A1 ASN 8 HB2 -1.36 0.03 -0.19 -0.04 2.88 1.32 2qz3A1 ASN 8 HB3 -0.46 0.01 0.08 -0.04 2.79 2.38 2qz3A1 ASN 8 HD21 0.11 0.01 0.00 -0.04 7.03 7.11 2qz3A1 ASN 8 HD22 0.24 0.00 -0.03 -0.04 7.74 7.92 2qz3A1 TRP 9 H 0.02 0.73 0.23 -0.55 7.97 8.41 2qz3A1 TRP 9 HA -0.09 0.20 0.98 -0.75 4.62 4.96 2qz3A1 TRP 9 HB2 -0.10 -0.00 -0.10 -0.04 3.23 2.99 2qz3A1 TRP 9 HB3 -0.07 -0.02 0.04 -0.04 3.23 3.14 2qz3A1 TRP 9 HD1 -0.03 0.02 -0.00 -0.04 7.22 7.16 2qz3A1 TRP 9 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 2qz3A1 TRP 9 HE3 0.00 -0.14 -0.30 -0.04 7.59 7.11 2qz3A1 TRP 9 HZ2 0.05 0.03 -0.08 -0.04 7.44 7.40 2qz3A1 TRP 9 HZ3 0.07 -0.07 -0.41 -0.04 7.13 6.67 2qz3A1 TRP 9 HH2 0.10 -0.00 -0.07 -0.04 7.19 7.18 2qz3A1 THR 10 H -0.82 0.33 0.20 -0.55 8.28 7.44 2qz3A1 THR 10 HA -0.69 0.22 0.79 -0.75 4.39 3.96 2qz3A1 THR 10 HB -0.19 0.06 -0.03 -0.04 4.32 4.12 2qz3A1 THR 10 HG23 -0.24 0.02 -0.03 -0.04 1.22 0.93 2qz3A1 ASP 11 H -0.69 0.66 0.27 -0.55 8.40 8.10 2qz3A1 ASP 11 HA -0.44 0.18 0.76 -0.75 4.63 4.37 2qz3A1 ASP 11 HB2 0.04 0.06 0.24 -0.04 2.71 3.01 2qz3A1 ASP 11 HB3 0.01 0.04 0.18 -0.04 2.70 2.88 2qz3A1 GLY 12 H -0.29 0.03 -0.36 -0.55 8.43 7.26 2qz3A1 GLY 12 HA2 -0.13 0.04 0.19 -0.51 4.01 3.60 2qz3A1 GLY 12 HA3 -0.09 0.16 0.48 -0.51 4.01 4.05 2qz3A1 GLY 13 H -0.06 -0.07 -0.24 -0.55 8.43 7.51 2qz3A1 GLY 13 HA2 -0.01 0.13 0.56 -0.51 4.01 4.17 2qz3A1 GLY 13 HA3 0.00 -0.08 0.31 -0.51 4.01 3.73 2qz3A1 GLY 14 H -0.02 0.08 0.19 -0.55 8.43 8.14 2qz3A1 GLY 14 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2qz3A1 GLY 14 HA3 -0.01 0.24 0.22 -0.51 4.01 3.95 2qz3A1 ILE 15 H -0.02 0.59 0.25 -0.55 8.25 8.52 2qz3A1 ILE 15 HA -0.04 0.19 0.87 -0.75 4.18 4.45 2qz3A1 ILE 15 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 2qz3A1 ILE 15 HG12 -0.02 0.08 -0.14 -0.04 1.49 1.37 2qz3A1 ILE 15 HG13 -0.02 -0.06 -0.27 -0.04 1.21 0.81 2qz3A1 ILE 15 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 2qz3A1 ILE 15 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 2qz3A1 VAL 16 H -0.07 0.27 0.00 -0.55 8.24 7.90 2qz3A1 VAL 16 HA -0.09 0.14 0.79 -0.75 4.13 4.22 2qz3A1 VAL 16 HB -0.15 -0.00 0.07 -0.04 2.12 1.99 2qz3A1 VAL 16 HG13 -0.21 -0.01 -0.23 -0.04 0.97 0.47 2qz3A1 VAL 16 HG23 -0.45 0.01 -0.27 -0.04 0.95 0.21 2qz3A1 ASN 17 H 0.05 0.76 0.13 -0.55 8.53 8.94 2qz3A1 ASN 17 HA 0.05 0.14 0.83 -0.75 4.76 5.02 2qz3A1 ASN 17 HB2 0.05 0.08 0.25 -0.04 2.88 3.22 2qz3A1 ASN 17 HB3 0.05 -0.00 0.06 -0.04 2.79 2.86 2qz3A1 ASN 17 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 2qz3A1 ASN 17 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2qz3A1 ALA 18 H 0.11 0.27 0.04 -0.55 8.40 8.28 2qz3A1 ALA 18 HA 0.27 0.24 0.95 -0.75 4.34 5.04 2qz3A1 ALA 18 HB3 0.29 -0.00 -0.02 -0.04 1.41 1.64 2qz3A1 VAL 19 H 0.28 0.76 0.33 -0.55 8.24 9.07 2qz3A1 VAL 19 HA 0.03 0.17 0.94 -0.75 4.13 4.52 2qz3A1 VAL 19 HB 0.07 -0.10 0.13 -0.04 2.12 2.18 2qz3A1 VAL 19 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 2qz3A1 VAL 19 HG23 0.06 0.02 -0.22 -0.04 0.95 0.76 2qz3A1 ASN 20 H -0.32 0.20 0.08 -0.55 8.53 7.93 2qz3A1 ASN 20 HA -1.40 0.09 0.76 -0.75 4.76 3.45 2qz3A1 ASN 20 HB2 -2.31 -0.03 0.05 -0.04 2.88 0.54 2qz3A1 ASN 20 HB3 -0.66 -0.03 0.19 -0.04 2.79 2.25 2qz3A1 ASN 20 HD21 -0.36 0.00 -0.03 -0.04 7.03 6.60 2qz3A1 ASN 20 HD22 -0.58 -0.04 0.01 -0.04 7.74 7.08 2qz3A1 GLY 21 H -0.25 0.33 0.30 -0.55 8.43 8.26 2qz3A1 GLY 21 HA2 -0.12 0.00 0.29 -0.51 4.01 3.68 2qz3A1 GLY 21 HA3 -0.07 -0.04 0.20 -0.51 4.01 3.59 2qz3A1 SER 22 H -0.05 0.02 0.11 -0.55 8.46 8.00 2qz3A1 SER 22 HA -0.06 0.11 0.56 -0.75 4.49 4.34 2qz3A1 SER 22 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 2qz3A1 SER 22 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 2qz3A1 GLY 23 H -0.03 0.12 0.17 -0.55 8.43 8.14 2qz3A1 GLY 23 HA2 -0.00 0.08 0.38 -0.51 4.01 3.95 2qz3A1 GLY 23 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 2qz3A1 GLY 24 H 0.06 0.08 0.25 -0.55 8.43 8.27 2qz3A1 GLY 24 HA2 0.06 0.11 0.67 -0.51 4.01 4.34 2qz3A1 GLY 24 HA3 0.15 0.25 0.57 -0.51 4.01 4.47 2qz3A1 ASN 25 H 0.04 0.59 -0.25 -0.55 8.53 8.36 2qz3A1 ASN 25 HA 0.10 0.21 0.88 -0.75 4.76 5.20 2qz3A1 ASN 25 HB2 0.04 -0.09 0.07 -0.04 2.88 2.85 2qz3A1 ASN 25 HB3 0.01 0.07 0.10 -0.04 2.79 2.92 2qz3A1 ASN 25 HD21 0.01 -0.05 -0.11 -0.04 7.03 6.84 2qz3A1 ASN 25 HD22 0.04 -0.04 -0.20 -0.04 7.74 7.50 2qz3A1 TYR 26 H -0.08 0.68 0.49 -0.55 8.29 8.83 2qz3A1 TYR 26 HA -0.06 0.07 0.68 -0.75 4.56 4.50 2qz3A1 TYR 26 HB2 0.19 0.12 0.20 -0.04 3.06 3.52 2qz3A1 TYR 26 HB3 0.06 0.05 -0.11 -0.04 2.98 2.94 2qz3A1 TYR 26 HD2 0.25 0.08 -0.24 -0.04 7.15 7.20 2qz3A1 TYR 26 HE2 0.16 0.01 -0.06 -0.04 6.85 6.92 2qz3A1 SER 27 H 0.26 0.46 0.39 -0.55 8.46 9.02 2qz3A1 SER 27 HA 0.13 0.19 0.83 -0.75 4.49 4.89 2qz3A1 SER 27 HB2 0.12 0.12 0.21 -0.04 3.95 4.36 2qz3A1 SER 27 HB3 0.07 -0.03 0.01 -0.04 3.93 3.93 2qz3A1 VAL 28 H 0.32 0.57 0.33 -0.55 8.24 8.91 2qz3A1 VAL 28 HA 0.30 0.31 0.85 -0.75 4.13 4.83 2qz3A1 VAL 28 HB 0.57 -0.07 -0.12 -0.04 2.12 2.46 2qz3A1 VAL 28 HG13 0.19 -0.00 -0.29 -0.04 0.97 0.83 2qz3A1 VAL 28 HG23 0.45 0.01 -0.28 -0.04 0.95 1.10 2qz3A1 ASN 29 H 0.21 0.66 0.22 -0.55 8.53 9.07 2qz3A1 ASN 29 HA 0.03 0.28 0.90 -0.75 4.76 5.22 2qz3A1 ASN 29 HB2 0.04 -0.03 0.17 -0.04 2.88 3.03 2qz3A1 ASN 29 HB3 -0.04 0.03 0.10 -0.04 2.79 2.83 2qz3A1 ASN 29 HD21 0.06 0.00 -0.12 -0.04 7.03 6.93 2qz3A1 ASN 29 HD22 0.08 0.03 -0.13 -0.04 7.74 7.68 2qz3A1 TRP 30 H -0.34 0.70 0.28 -0.55 7.97 8.07 2qz3A1 TRP 30 HA -0.17 0.26 1.00 -0.75 4.62 4.96 2qz3A1 TRP 30 HB2 -0.47 0.12 0.05 -0.04 3.23 2.89 2qz3A1 TRP 30 HB3 -0.40 -0.07 -0.26 -0.04 3.23 2.46 2qz3A1 TRP 30 HD1 -0.06 0.22 -0.63 -0.04 7.22 6.72 2qz3A1 TRP 30 HE1 0.14 0.04 -0.50 -0.04 10.20 9.84 2qz3A1 TRP 30 HE3 0.01 -0.11 -0.64 -0.04 7.59 6.81 2qz3A1 TRP 30 HZ2 -0.07 0.03 -0.27 -0.04 7.44 7.09 2qz3A1 TRP 30 HZ3 0.14 -0.01 -0.48 -0.04 7.13 6.74 2qz3A1 TRP 30 HH2 -0.21 0.06 -0.44 -0.04 7.19 6.55 2qz3A1 SER 31 H 0.05 0.69 0.32 -0.55 8.46 8.98 2qz3A1 SER 31 HA -0.10 0.02 0.96 -0.75 4.49 4.62 2qz3A1 SER 31 HB2 -0.09 0.07 -0.13 -0.04 3.95 3.75 2qz3A1 SER 31 HB3 -0.04 -0.03 0.07 -0.04 3.93 3.89 2qz3A1 ASN 32 H 0.00 0.11 0.07 -0.55 8.53 8.17 2qz3A1 ASN 32 HA 0.02 0.00 0.25 -0.75 4.76 4.27 2qz3A1 ASN 32 HB2 -0.01 0.04 -0.12 -0.04 2.88 2.75 2qz3A1 ASN 32 HB3 -0.01 0.03 0.13 -0.04 2.79 2.89 2qz3A1 ASN 32 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.96 2qz3A1 ASN 32 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2qz3A1 THR 33 H 0.13 0.26 0.00 -0.55 8.28 8.13 2qz3A1 THR 33 HA 0.02 0.21 -0.00 -0.75 4.39 3.87 2qz3A1 THR 33 HB 0.12 0.03 -0.15 -0.04 4.32 4.28 2qz3A1 THR 33 HG23 -0.08 0.03 -0.22 -0.04 1.22 0.91 2qz3A1 GLY 34 H 0.04 0.24 -0.01 -0.55 8.43 8.16 2qz3A1 GLY 34 HA2 0.07 0.15 0.71 -0.51 4.01 4.43 2qz3A1 GLY 34 HA3 0.12 -0.02 0.44 -0.51 4.01 4.04 2qz3A1 ASN 35 H 0.27 0.11 0.18 -0.55 8.53 8.55 2qz3A1 ASN 35 HA 0.33 0.41 0.88 -0.75 4.76 5.62 2qz3A1 ASN 35 HB2 0.41 -0.08 0.18 -0.04 2.88 3.35 2qz3A1 ASN 35 HB3 0.52 0.06 -0.00 -0.04 2.79 3.33 2qz3A1 ASN 35 HD21 -0.09 0.04 0.03 -0.04 7.03 6.97 2qz3A1 ASN 35 HD22 0.23 -0.03 0.10 -0.04 7.74 7.99 2qz3A1 PHE 36 H -0.05 0.59 0.37 -0.55 8.34 8.70 2qz3A1 PHE 36 HA 0.07 0.12 0.54 -0.75 4.62 4.60 2qz3A1 PHE 36 HB2 -0.13 0.13 0.13 -0.04 3.15 3.23 2qz3A1 PHE 36 HB3 -0.13 -0.05 -0.18 -0.04 3.06 2.66 2qz3A1 PHE 36 HD2 -0.14 0.08 -0.31 -0.04 7.28 6.87 2qz3A1 PHE 36 HE2 -0.50 -0.00 -0.32 -0.04 7.38 6.52 2qz3A1 PHE 36 HZ -2.07 -0.00 -0.38 -0.04 7.32 4.83 2qz3A1 VAL 37 H 0.29 0.69 0.26 -0.55 8.24 8.92 2qz3A1 VAL 37 HA -0.32 0.22 0.80 -0.75 4.13 4.08 2qz3A1 VAL 37 HB -0.12 -0.07 -0.04 -0.04 2.12 1.86 2qz3A1 VAL 37 HG13 -0.83 -0.01 -0.27 -0.04 0.97 -0.18 2qz3A1 VAL 37 HG23 -0.33 -0.01 -0.27 -0.04 0.95 0.31 2qz3A1 VAL 38 H -0.14 0.70 0.24 -0.55 8.24 8.49 2qz3A1 VAL 38 HA -0.43 0.29 0.88 -0.75 4.13 4.11 2qz3A1 VAL 38 HB 0.04 -0.03 0.06 -0.04 2.12 2.16 2qz3A1 VAL 38 HG13 -0.30 0.02 -0.12 -0.04 0.97 0.53 2qz3A1 VAL 38 HG23 0.02 -0.03 -0.20 -0.04 0.95 0.69 2qz3A1 GLY 39 H -0.74 0.68 0.33 -0.55 8.43 8.15 2qz3A1 GLY 39 HA2 -1.02 0.12 0.51 -0.51 4.01 3.10 2qz3A1 GLY 39 HA3 -0.27 0.01 0.13 -0.51 4.01 3.37 2qz3A1 LYS 40 H -0.08 0.40 0.26 -0.55 8.42 8.45 2qz3A1 LYS 40 HA -0.02 0.28 1.07 -0.75 4.32 4.89 2qz3A1 LYS 40 HB2 0.22 0.03 0.14 -0.04 1.87 2.22 2qz3A1 LYS 40 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 2qz3A1 LYS 40 HG2 0.32 0.03 0.07 -0.04 1.46 1.84 2qz3A1 LYS 40 HG3 0.29 -0.09 -0.26 -0.04 1.46 1.36 2qz3A1 LYS 40 HD2 0.20 0.01 -0.61 -0.04 1.69 1.25 2qz3A1 LYS 40 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2qz3A1 LYS 40 HE2 -0.12 -0.08 -0.09 -0.04 2.99 2.66 2qz3A1 LYS 40 HE3 -0.34 -0.15 -0.08 -0.04 2.99 2.38 2qz3A1 GLY 41 H -0.17 0.58 0.23 -0.55 8.43 8.53 2qz3A1 GLY 41 HA2 -1.24 0.03 0.49 -0.51 4.01 2.78 2qz3A1 GLY 41 HA3 -0.07 0.21 0.67 -0.51 4.01 4.31 2qz3A1 TRP 42 H 0.45 0.76 0.28 -0.55 7.97 8.91 2qz3A1 TRP 42 HA 0.16 0.04 0.90 -0.75 4.62 4.96 2qz3A1 TRP 42 HB2 0.09 0.05 -0.03 -0.04 3.23 3.30 2qz3A1 TRP 42 HB3 0.08 0.05 0.01 -0.04 3.23 3.32 2qz3A1 TRP 42 HD1 0.08 0.04 0.01 -0.04 7.22 7.31 2qz3A1 TRP 42 HE1 0.10 0.26 -0.17 -0.04 10.20 10.34 2qz3A1 TRP 42 HE3 0.09 0.19 0.06 -0.04 7.59 7.89 2qz3A1 TRP 42 HZ2 0.10 -0.10 -0.09 -0.04 7.44 7.32 2qz3A1 TRP 42 HZ3 0.04 -0.02 -0.04 -0.04 7.13 7.07 2qz3A1 TRP 42 HH2 0.03 0.08 0.04 -0.04 7.19 7.30 2qz3A1 THR 43 H 0.20 0.19 0.08 -0.55 8.28 8.20 2qz3A1 THR 43 HA -0.39 0.00 0.39 -0.75 4.39 3.64 2qz3A1 THR 43 HB 0.03 0.00 -0.08 -0.04 4.32 4.24 2qz3A1 THR 43 HG23 -0.17 0.00 0.03 -0.04 1.22 1.04 2qz3A1 THR 44 H 0.19 0.08 -0.26 -0.55 8.28 7.74 2qz3A1 THR 44 HA 0.14 0.31 0.74 -0.75 4.39 4.83 2qz3A1 THR 44 HB 0.08 -0.06 0.07 -0.04 4.32 4.36 2qz3A1 THR 44 HG23 0.09 0.11 -0.05 -0.04 1.22 1.32 2qz3A1 GLY 45 H 0.27 0.75 -0.03 -0.55 8.43 8.87 2qz3A1 GLY 45 HA2 0.15 -0.05 0.35 -0.51 4.01 3.95 2qz3A1 GLY 45 HA3 0.45 0.09 0.17 -0.51 4.01 4.22 2qz3A1 SER 46 H -0.19 0.20 0.14 -0.55 8.46 8.07 2qz3A1 SER 46 HA -1.09 0.27 0.66 -0.75 4.49 3.58 2qz3A1 SER 46 HB2 -0.29 0.19 -0.07 -0.04 3.95 3.75 2qz3A1 SER 46 HB3 -0.28 -0.06 0.05 -0.04 3.93 3.59 2qz3A1 PRO 47 HA -0.31 0.11 0.46 -0.51 4.44 4.19 2qz3A1 PRO 47 HB2 -0.75 0.03 -0.01 -0.04 2.28 1.51 2qz3A1 PRO 47 HB3 -0.22 0.07 0.04 -0.04 2.02 1.86 2qz3A1 PRO 47 HG2 -1.75 0.02 -0.02 -0.04 2.03 0.24 2qz3A1 PRO 47 HG3 -0.59 0.12 0.01 -0.04 2.03 1.53 2qz3A1 PRO 47 HD2 -0.98 0.12 0.19 -0.04 3.68 2.96 2qz3A1 PRO 47 HD3 -2.36 0.22 0.05 -0.04 3.65 1.51 2qz3A1 PHE 48 H -0.41 0.05 -0.45 -0.55 8.34 6.98 2qz3A1 PHE 48 HA -0.15 0.15 0.69 -0.75 4.62 4.55 2qz3A1 PHE 48 HB2 -0.19 0.02 -0.04 -0.04 3.15 2.90 2qz3A1 PHE 48 HB3 -0.13 0.02 0.07 -0.04 3.06 2.97 2qz3A1 PHE 48 HD2 -0.17 0.01 -0.04 -0.04 7.28 7.04 2qz3A1 PHE 48 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2qz3A1 PHE 48 HZ -0.08 0.03 -0.04 -0.04 7.32 7.19 2qz3A1 ARG 49 H -0.11 0.24 -0.29 -0.55 8.46 7.75 2qz3A1 ARG 49 HA -0.15 0.08 0.35 -0.75 4.34 3.86 2qz3A1 ARG 49 HB2 -0.31 -0.02 0.08 -0.04 1.90 1.61 2qz3A1 ARG 49 HB3 -0.20 -0.00 0.02 -0.04 1.80 1.57 2qz3A1 ARG 49 HG2 -0.45 0.03 -0.35 -0.04 1.67 0.85 2qz3A1 ARG 49 HG3 -0.53 0.02 0.01 -0.04 1.67 1.12 2qz3A1 ARG 49 HD2 -1.00 -0.04 -0.10 -0.04 3.22 2.03 2qz3A1 ARG 49 HD3 -2.54 0.04 -0.07 -0.04 3.22 0.60 2qz3A1 THR 50 H -0.12 0.22 0.19 -0.55 8.28 8.03 2qz3A1 THR 50 HA -0.02 0.11 0.98 -0.75 4.39 4.72 2qz3A1 THR 50 HB -0.04 0.01 0.19 -0.04 4.32 4.45 2qz3A1 THR 50 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 2qz3A1 ILE 51 H -0.00 0.56 0.27 -0.55 8.25 8.52 2qz3A1 ILE 51 HA 0.04 0.21 0.77 -0.75 4.18 4.45 2qz3A1 ILE 51 HB 0.07 -0.06 0.15 -0.04 1.89 2.02 2qz3A1 ILE 51 HG12 0.22 0.01 -0.10 -0.04 1.49 1.58 2qz3A1 ILE 51 HG13 -0.17 0.03 -0.22 -0.04 1.21 0.81 2qz3A1 ILE 51 HG23 0.25 0.00 -0.14 -0.04 0.93 1.00 2qz3A1 ILE 51 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.66 2qz3A1 ASN 52 H -0.18 0.71 0.30 -0.55 8.53 8.82 2qz3A1 ASN 52 HA -0.39 0.26 1.16 -0.75 4.76 5.03 2qz3A1 ASN 52 HB2 -2.24 -0.08 0.13 -0.04 2.88 0.65 2qz3A1 ASN 52 HB3 -1.37 0.02 0.09 -0.04 2.79 1.49 2qz3A1 ASN 52 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.93 2qz3A1 ASN 52 HD22 -0.23 0.01 0.08 -0.04 7.74 7.56 2qz3A1 TYR 53 H -0.62 0.68 0.45 -0.55 8.29 8.24 2qz3A1 TYR 53 HA -0.35 0.28 0.72 -0.75 4.56 4.46 2qz3A1 TYR 53 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 2qz3A1 TYR 53 HB3 -0.08 0.01 -0.18 -0.04 2.98 2.68 2qz3A1 TYR 53 HD2 -0.03 -0.05 -0.31 -0.04 7.15 6.73 2qz3A1 TYR 53 HE2 -0.02 -0.01 -0.14 -0.04 6.85 6.64 2qz3A1 ASN 54 H 0.36 0.54 0.29 -0.55 8.53 9.17 2qz3A1 ASN 54 HA 0.03 0.23 0.58 -0.75 4.76 4.86 2qz3A1 ASN 54 HB2 0.38 0.00 -0.22 -0.04 2.88 3.00 2qz3A1 ASN 54 HB3 0.33 -0.05 0.06 -0.04 2.79 3.09 2qz3A1 ASN 54 HD21 0.09 0.32 -0.29 -0.04 7.03 7.11 2qz3A1 ASN 54 HD22 0.15 -0.09 -0.27 -0.04 7.74 7.49 2qz3A1 ALA 55 H 0.21 0.19 0.07 -0.55 8.40 8.32 2qz3A1 ALA 55 HA 0.18 0.21 0.98 -0.75 4.34 4.96 2qz3A1 ALA 55 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 2qz3A1 GLY 56 H 0.12 0.33 0.20 -0.55 8.43 8.54 2qz3A1 GLY 56 HA2 0.10 0.05 0.41 -0.51 4.01 4.07 2qz3A1 GLY 56 HA3 0.09 0.00 0.28 -0.51 4.01 3.87 2qz3A1 VAL 57 H 0.15 0.34 0.06 -0.55 8.24 8.24 2qz3A1 VAL 57 HA 0.13 0.22 0.69 -0.75 4.13 4.41 2qz3A1 VAL 57 HB 0.12 -0.15 -0.08 -0.04 2.12 1.97 2qz3A1 VAL 57 HG13 0.05 0.03 -0.31 -0.04 0.97 0.70 2qz3A1 VAL 57 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 2qz3A1 TRP 58 H 0.23 0.30 -0.05 -0.55 7.97 7.90 2qz3A1 TRP 58 HA 0.15 0.09 0.71 -0.75 4.62 4.82 2qz3A1 TRP 58 HB2 0.12 -0.02 -0.04 -0.04 3.23 3.25 2qz3A1 TRP 58 HB3 0.08 0.03 0.12 -0.04 3.23 3.42 2qz3A1 TRP 58 HD1 0.03 0.03 0.01 -0.04 7.22 7.25 2qz3A1 TRP 58 HE1 0.06 0.13 -0.07 -0.04 10.20 10.27 2qz3A1 TRP 58 HE3 0.23 0.03 0.12 -0.04 7.59 7.93 2qz3A1 TRP 58 HZ2 0.30 0.10 -0.42 -0.04 7.44 7.39 2qz3A1 TRP 58 HZ3 0.27 -0.04 -0.13 -0.04 7.13 7.18 2qz3A1 TRP 58 HH2 0.22 -0.01 -0.60 -0.04 7.19 6.76 2qz3A1 ALA 59 H -0.39 0.54 0.10 -0.55 8.40 8.10 2qz3A1 ALA 59 HA -0.36 0.24 0.84 -0.75 4.34 4.30 2qz3A1 ALA 59 HB3 -0.18 -0.02 0.04 -0.04 1.41 1.21 2qz3A1 PRO 60 HA -0.17 0.09 0.57 -0.51 4.44 4.42 2qz3A1 PRO 60 HB2 0.08 -0.03 -0.12 -0.04 2.28 2.17 2qz3A1 PRO 60 HB3 -0.15 -0.04 -0.12 -0.04 2.02 1.66 2qz3A1 PRO 60 HG2 -0.17 0.04 -0.10 -0.04 2.03 1.77 2qz3A1 PRO 60 HG3 -0.28 0.05 -0.39 -0.04 2.03 1.37 2qz3A1 PRO 60 HD2 -0.76 0.22 -0.02 -0.04 3.68 3.07 2qz3A1 PRO 60 HD3 -2.51 -0.00 -0.17 -0.04 3.65 0.92 2qz3A1 ASN 61 H -0.15 0.52 0.32 -0.55 8.53 8.67 2qz3A1 ASN 61 HA 0.02 0.01 -0.40 -0.75 4.76 3.63 2qz3A1 ASN 61 HB2 -0.03 -0.16 0.30 -0.04 2.88 2.95 2qz3A1 ASN 61 HB3 -0.08 0.15 0.36 -0.04 2.79 3.18 2qz3A1 ASN 61 HD21 -0.07 -0.03 -0.00 -0.04 7.03 6.89 2qz3A1 ASN 61 HD22 -0.07 0.05 0.04 -0.04 7.74 7.72 2qz3A1 GLY 62 H 0.04 0.12 0.20 -0.55 8.43 8.25 2qz3A1 GLY 62 HA2 0.33 0.04 0.42 -0.51 4.01 4.30 2qz3A1 GLY 62 HA3 0.20 0.28 0.70 -0.51 4.01 4.68 2qz3A1 ASN 63 H 0.21 0.48 0.18 -0.55 8.53 8.85 2qz3A1 ASN 63 HA 0.27 0.11 0.81 -0.75 4.76 5.19 2qz3A1 ASN 63 HB2 0.11 0.08 0.29 -0.04 2.88 3.32 2qz3A1 ASN 63 HB3 0.07 -0.00 0.02 -0.04 2.79 2.84 2qz3A1 ASN 63 HD21 0.06 -0.05 0.02 -0.04 7.03 7.01 2qz3A1 ASN 63 HD22 0.15 0.38 0.15 -0.04 7.74 8.38 2qz3A1 GLY 64 H 0.22 0.23 0.08 -0.55 8.43 8.41 2qz3A1 GLY 64 HA2 -0.10 0.23 0.91 -0.51 4.01 4.55 2qz3A1 GLY 64 HA3 0.32 -0.01 0.17 -0.51 4.01 3.98 2qz3A1 TYR 65 H 0.12 0.81 0.35 -0.55 8.29 9.02 2qz3A1 TYR 65 HA 0.57 0.26 1.12 -0.75 4.56 5.76 2qz3A1 TYR 65 HB2 0.25 -0.07 -0.04 -0.04 3.06 3.15 2qz3A1 TYR 65 HB3 0.33 0.05 -0.02 -0.04 2.98 3.29 2qz3A1 TYR 65 HD2 0.34 0.05 -0.19 -0.04 7.15 7.31 2qz3A1 TYR 65 HE2 0.19 0.09 -0.12 -0.04 6.85 6.96 2qz3A1 LEU 66 H 0.12 0.64 0.22 -0.55 8.37 8.80 2qz3A1 LEU 66 HA -0.36 0.28 0.92 -0.75 4.35 4.43 2qz3A1 LEU 66 HB2 -2.66 0.02 0.04 -0.04 1.64 -1.00 2qz3A1 LEU 66 HB3 -0.77 -0.12 0.25 -0.04 1.64 0.96 2qz3A1 LEU 66 HG -0.49 -0.05 -0.15 -0.04 1.64 0.91 2qz3A1 LEU 66 HD13 -0.39 0.04 -0.06 -0.04 0.93 0.48 2qz3A1 LEU 66 HD23 -0.54 -0.00 -0.04 -0.04 0.89 0.28 2qz3A1 THR 67 H -0.05 0.68 0.24 -0.55 8.28 8.60 2qz3A1 THR 67 HA 0.08 0.20 1.11 -0.75 4.39 5.02 2qz3A1 THR 67 HB 0.30 -0.05 -0.48 -0.04 4.32 4.05 2qz3A1 THR 67 HG23 0.28 0.02 -0.27 -0.04 1.22 1.21 2qz3A1 LEU 68 H 0.03 0.46 0.34 -0.55 8.37 8.65 2qz3A1 LEU 68 HA 0.01 0.19 0.89 -0.75 4.35 4.68 2qz3A1 LEU 68 HB2 -0.03 0.01 0.17 -0.04 1.64 1.75 2qz3A1 LEU 68 HB3 -0.01 -0.14 0.11 -0.04 1.64 1.55 2qz3A1 LEU 68 HG -0.09 0.04 -0.16 -0.04 1.64 1.39 2qz3A1 LEU 68 HD13 0.03 0.04 -0.10 -0.04 0.93 0.85 2qz3A1 LEU 68 HD23 -0.54 -0.01 -0.13 -0.04 0.89 0.17 2qz3A1 TYR 69 H 0.00 0.57 0.30 -0.55 8.29 8.61 2qz3A1 TYR 69 HA -0.60 0.39 0.92 -0.75 4.56 4.52 2qz3A1 TYR 69 HB2 -0.21 0.05 -0.33 -0.04 3.06 2.53 2qz3A1 TYR 69 HB3 -0.13 -0.07 -0.06 -0.04 2.98 2.68 2qz3A1 TYR 69 HD2 -0.49 -0.03 -0.22 -0.04 7.15 6.37 2qz3A1 TYR 69 HE2 -0.13 -0.03 -0.19 -0.04 6.85 6.47 2qz3A1 GLY 70 H -1.82 0.55 0.31 -0.55 8.43 6.92 2qz3A1 GLY 70 HA2 -0.71 0.10 0.47 -0.51 4.01 3.36 2qz3A1 GLY 70 HA3 -0.89 0.05 0.42 -0.51 4.01 3.08 2qz3A1 TRP 71 H -0.40 0.48 0.20 -0.55 7.97 7.70 2qz3A1 TRP 71 HA -0.64 0.36 1.18 -0.75 4.62 4.76 2qz3A1 TRP 71 HB2 -0.66 -0.11 0.05 -0.04 3.23 2.48 2qz3A1 TRP 71 HB3 -0.50 0.10 0.03 -0.04 3.23 2.81 2qz3A1 TRP 71 HD1 -1.34 -0.02 -0.20 -0.04 7.22 5.63 2qz3A1 TRP 71 HE1 -0.17 0.02 -0.16 -0.04 10.20 9.85 2qz3A1 TRP 71 HE3 -0.54 0.15 -0.13 -0.04 7.59 7.04 2qz3A1 TRP 71 HZ2 -0.44 0.08 -0.09 -0.04 7.44 6.95 2qz3A1 TRP 71 HZ3 -1.15 0.03 -0.20 -0.04 7.13 5.77 2qz3A1 TRP 71 HH2 -1.86 0.15 -0.06 -0.04 7.19 5.38 2qz3A1 THR 72 H -0.20 0.53 0.40 -0.55 8.28 8.46 2qz3A1 THR 72 HA -0.32 0.14 0.70 -0.75 4.39 4.15 2qz3A1 THR 72 HB -0.52 0.12 -0.01 -0.04 4.32 3.86 2qz3A1 THR 72 HG23 -1.18 -0.01 -0.16 -0.04 1.22 -0.16 2qz3A1 ARG 73 H -0.19 0.85 0.27 -0.55 8.46 8.84 2qz3A1 ARG 73 HA -0.12 0.05 0.40 -0.75 4.34 3.92 2qz3A1 ARG 73 HB2 -0.10 0.06 0.02 -0.04 1.90 1.84 2qz3A1 ARG 73 HB3 -0.09 -0.06 0.02 -0.04 1.80 1.63 2qz3A1 ARG 73 HG2 -0.16 -0.03 0.00 -0.04 1.67 1.44 2qz3A1 ARG 73 HG3 -0.16 -0.02 -0.26 -0.04 1.67 1.19 2qz3A1 ARG 73 HD2 -0.11 0.03 -0.10 -0.04 3.22 3.01 2qz3A1 ARG 73 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.02 2qz3A1 SER 74 H -0.07 0.05 -0.08 -0.55 8.46 7.81 2qz3A1 SER 74 HA -0.05 0.03 0.34 -0.75 4.49 4.06 2qz3A1 SER 74 HB2 -0.05 -0.03 0.29 -0.04 3.95 4.12 2qz3A1 SER 74 HB3 -0.03 0.06 0.17 -0.04 3.93 4.09 2qz3A1 PRO 75 HA -0.05 -0.08 0.33 -0.51 4.44 4.13 2qz3A1 PRO 75 HB2 -0.05 0.12 -0.08 -0.04 2.28 2.22 2qz3A1 PRO 75 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2qz3A1 PRO 75 HG2 -0.06 0.10 -0.12 -0.04 2.03 1.91 2qz3A1 PRO 75 HG3 -0.02 0.07 -0.03 -0.04 2.03 2.00 2qz3A1 PRO 75 HD2 -0.08 0.06 -0.12 -0.04 3.68 3.49 2qz3A1 PRO 75 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 2qz3A1 LEU 76 H -0.05 0.13 0.14 -0.55 8.37 8.05 2qz3A1 LEU 76 HA -0.07 0.35 0.76 -0.75 4.35 4.64 2qz3A1 LEU 76 HB2 -0.06 -0.07 0.20 -0.04 1.64 1.68 2qz3A1 LEU 76 HB3 0.02 0.04 0.27 -0.04 1.64 1.92 2qz3A1 LEU 76 HG 0.08 0.02 -0.19 -0.04 1.64 1.52 2qz3A1 LEU 76 HD13 -0.24 0.03 0.04 -0.04 0.93 0.72 2qz3A1 LEU 76 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 2qz3A1 ILE 77 H -0.11 0.51 0.35 -0.55 8.25 8.45 2qz3A1 ILE 77 HA -0.26 0.29 0.92 -0.75 4.18 4.38 2qz3A1 ILE 77 HB -0.37 -0.13 0.01 -0.04 1.89 1.36 2qz3A1 ILE 77 HG12 -0.47 0.02 -0.14 -0.04 1.49 0.86 2qz3A1 ILE 77 HG13 -0.22 -0.11 -0.97 -0.04 1.21 -0.13 2qz3A1 ILE 77 HG23 -1.00 0.01 -0.30 -0.04 0.93 -0.40 2qz3A1 ILE 77 HD13 -0.24 -0.02 -0.14 -0.04 0.88 0.44 2qz3A1 GLU 78 H -0.49 0.55 0.30 -0.55 8.60 8.41 2qz3A1 GLU 78 HA -1.82 0.22 1.00 -0.75 4.29 2.93 2qz3A1 GLU 78 HB2 -2.28 -0.05 0.02 -0.04 2.09 -0.27 2qz3A1 GLU 78 HB3 -0.65 -0.02 0.10 -0.04 1.99 1.39 2qz3A1 GLU 78 HG2 -1.51 0.06 -0.14 -0.04 2.34 0.71 2qz3A1 GLU 78 HG3 -2.44 -0.02 -0.01 -0.04 2.34 -0.17 2qz3A1 TYR 79 H -1.50 0.67 0.32 -0.55 8.29 7.23 2qz3A1 TYR 79 HA -0.60 0.33 1.16 -0.75 4.56 4.69 2qz3A1 TYR 79 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.96 2qz3A1 TYR 79 HB3 -0.34 -0.03 -0.23 -0.04 2.98 2.34 2qz3A1 TYR 79 HD2 -0.15 0.02 -0.47 -0.04 7.15 6.51 2qz3A1 TYR 79 HE2 -0.41 0.02 -0.38 -0.04 6.85 6.04 2qz3A1 TYR 80 H 0.03 0.56 0.29 -0.55 8.29 8.62 2qz3A1 TYR 80 HA -0.08 0.43 0.95 -0.75 4.56 5.10 2qz3A1 TYR 80 HB2 -0.37 -0.04 0.08 -0.04 3.06 2.69 2qz3A1 TYR 80 HB3 -0.02 -0.02 -0.11 -0.04 2.98 2.79 2qz3A1 TYR 80 HD2 -0.77 0.08 -0.20 -0.04 7.15 6.22 2qz3A1 TYR 80 HE2 -0.37 -0.02 -0.21 -0.04 6.85 6.22 2qz3A1 VAL 81 H 0.15 0.46 0.15 -0.55 8.24 8.46 2qz3A1 VAL 81 HA 0.20 0.24 0.83 -0.75 4.13 4.65 2qz3A1 VAL 81 HB -0.06 -0.13 0.20 -0.04 2.12 2.09 2qz3A1 VAL 81 HG13 -0.49 -0.00 -0.14 -0.04 0.97 0.30 2qz3A1 VAL 81 HG23 -0.16 -0.00 -0.15 -0.04 0.95 0.59 2qz3A1 VAL 82 H 0.36 0.84 0.24 -0.55 8.24 9.13 2qz3A1 VAL 82 HA 0.26 0.08 0.66 -0.75 4.13 4.38 2qz3A1 VAL 82 HB 0.28 -0.03 0.25 -0.04 2.12 2.58 2qz3A1 VAL 82 HG13 0.35 -0.01 -0.13 -0.04 0.97 1.15 2qz3A1 VAL 82 HG23 0.29 -0.00 -0.10 -0.04 0.95 1.09 2qz3A1 ASP 83 H 0.16 0.56 0.53 -0.55 8.40 9.11 2qz3A1 ASP 83 HA 0.31 0.10 0.91 -0.75 4.63 5.20 2qz3A1 ASP 83 HB2 0.07 0.05 0.14 -0.04 2.71 2.93 2qz3A1 ASP 83 HB3 0.13 0.02 0.00 -0.04 2.70 2.81 2qz3A1 SER 84 H 0.10 0.37 0.37 -0.55 8.46 8.76 2qz3A1 SER 84 HA -0.19 0.13 0.59 -0.75 4.49 4.26 2qz3A1 SER 84 HB2 -0.18 0.12 -0.05 -0.04 3.95 3.80 2qz3A1 SER 84 HB3 -0.61 -0.08 0.06 -0.04 3.93 3.26 2qz3A1 TRP 85 H -0.11 0.33 0.23 -0.55 7.97 7.88 2qz3A1 TRP 85 HA 0.74 0.25 0.79 -0.75 4.62 5.64 2qz3A1 TRP 85 HB2 0.47 -0.02 0.12 -0.04 3.23 3.76 2qz3A1 TRP 85 HB3 0.40 0.00 -0.09 -0.04 3.23 3.50 2qz3A1 TRP 85 HD1 0.17 0.04 -0.74 -0.04 7.22 6.65 2qz3A1 TRP 85 HE1 0.09 0.02 -0.19 -0.04 10.20 10.08 2qz3A1 TRP 85 HE3 0.16 -0.07 -0.52 -0.04 7.59 7.12 2qz3A1 TRP 85 HZ2 0.07 0.02 -0.10 -0.04 7.44 7.38 2qz3A1 TRP 85 HZ3 0.09 0.03 -0.32 -0.04 7.13 6.88 2qz3A1 TRP 85 HH2 0.06 0.09 -0.63 -0.04 7.19 6.66 2qz3A1 GLY 86 H 0.64 0.13 0.11 -0.55 8.43 8.76 2qz3A1 GLY 86 HA2 0.10 0.24 0.73 -0.51 4.01 4.57 2qz3A1 GLY 86 HA3 0.18 -0.10 0.24 -0.51 4.01 3.82 2qz3A1 THR 87 H 0.06 0.19 0.13 -0.55 8.28 8.11 2qz3A1 THR 87 HA -0.09 0.13 0.49 -0.75 4.39 4.17 2qz3A1 THR 87 HB -0.81 0.02 0.15 -0.04 4.32 3.64 2qz3A1 THR 87 HG23 -0.67 0.01 0.01 -0.04 1.22 0.53 2qz3A1 TYR 88 H 0.21 0.23 -0.07 -0.55 8.29 8.11 2qz3A1 TYR 88 HA 0.11 0.17 0.77 -0.75 4.56 4.86 2qz3A1 TYR 88 HB2 0.13 -0.04 -0.06 -0.04 3.06 3.04 2qz3A1 TYR 88 HB3 0.03 0.07 -0.10 -0.04 2.98 2.94 2qz3A1 TYR 88 HD2 0.08 0.01 -0.21 -0.04 7.15 7.00 2qz3A1 TYR 88 HE2 0.05 -0.01 -0.00 -0.04 6.85 6.85 2qz3A1 ARG 89 H -0.04 0.16 0.07 -0.55 8.46 8.10 2qz3A1 ARG 89 HA -1.28 0.12 0.53 -0.75 4.34 2.96 2qz3A1 ARG 89 HB2 -0.75 0.02 -0.02 -0.04 1.90 1.11 2qz3A1 ARG 89 HB3 -0.37 -0.06 0.05 -0.04 1.80 1.38 2qz3A1 ARG 89 HG2 -0.69 0.09 -0.30 -0.04 1.67 0.73 2qz3A1 ARG 89 HG3 -2.04 0.00 -0.09 -0.04 1.67 -0.50 2qz3A1 ARG 89 HD2 -0.27 -0.00 -0.07 -0.04 3.22 2.83 2qz3A1 ARG 89 HD3 -0.22 -0.09 -0.06 -0.04 3.22 2.81 2qz3A1 PRO 90 HA -0.47 0.05 0.45 -0.51 4.44 3.96 2qz3A1 PRO 90 HB2 -1.37 0.02 -0.14 -0.04 2.28 0.74 2qz3A1 PRO 90 HB3 -0.87 0.01 -0.03 -0.04 2.02 1.09 2qz3A1 PRO 90 HG2 -0.56 0.01 -0.01 -0.04 2.03 1.43 2qz3A1 PRO 90 HG3 -1.16 0.01 -0.04 -0.04 2.03 0.80 2qz3A1 PRO 90 HD2 -0.90 0.10 0.10 -0.04 3.68 2.94 2qz3A1 PRO 90 HD3 -0.37 0.19 0.15 -0.04 3.65 3.58 2qz3A1 THR 91 H -0.65 0.23 0.16 -0.55 8.28 7.47 2qz3A1 THR 91 HA -1.53 0.00 0.51 -0.75 4.39 2.61 2qz3A1 THR 91 HB -0.85 0.00 0.07 -0.04 4.32 3.50 2qz3A1 THR 91 HG23 -0.41 -0.00 -0.26 -0.04 1.22 0.50 2qz3A1 GLY 92 H -1.28 0.24 -0.07 -0.55 8.43 6.78 2qz3A1 GLY 92 HA2 -0.30 0.09 0.40 -0.51 4.01 3.69 2qz3A1 GLY 92 HA3 -0.31 0.09 0.28 -0.51 4.01 3.56 2qz3A1 THR 93 H 0.01 0.76 0.32 -0.55 8.28 8.82 2qz3A1 THR 93 HA 0.06 0.07 0.67 -0.75 4.39 4.44 2qz3A1 THR 93 HB 0.03 -0.04 0.25 -0.04 4.32 4.52 2qz3A1 THR 93 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2qz3A1 TYR 94 H 0.25 0.14 0.24 -0.55 8.29 8.38 2qz3A1 TYR 94 HA 0.02 0.13 0.55 -0.75 4.56 4.51 2qz3A1 TYR 94 HB2 0.19 -0.01 0.11 -0.04 3.06 3.31 2qz3A1 TYR 94 HB3 0.04 -0.01 0.17 -0.04 2.98 3.14 2qz3A1 TYR 94 HD2 -0.17 -0.00 -0.08 -0.04 7.15 6.85 2qz3A1 TYR 94 HE2 -0.08 0.01 -0.08 -0.04 6.85 6.66 2qz3A1 LYS 95 H -0.65 0.70 0.46 -0.55 8.42 8.37 2qz3A1 LYS 95 HA -0.31 0.17 0.94 -0.75 4.32 4.38 2qz3A1 LYS 95 HB2 -0.59 -0.04 0.03 -0.04 1.87 1.24 2qz3A1 LYS 95 HB3 -0.44 0.01 0.04 -0.04 1.79 1.36 2qz3A1 LYS 95 HG2 -0.19 0.05 -0.11 -0.04 1.46 1.16 2qz3A1 LYS 95 HG3 -0.21 -0.01 -0.12 -0.04 1.46 1.08 2qz3A1 LYS 95 HD2 -0.11 0.09 -0.19 -0.04 1.69 1.44 2qz3A1 LYS 95 HD3 -0.06 -0.07 -0.17 -0.04 1.68 1.34 2qz3A1 LYS 95 HE2 -0.08 0.04 -0.04 -0.04 2.99 2.87 2qz3A1 LYS 95 HE3 -0.04 0.02 0.03 -0.04 2.99 2.97 2qz3A1 GLY 96 H -1.18 0.25 0.35 -0.55 8.43 7.30 2qz3A1 GLY 96 HA2 -0.35 0.05 0.47 -0.51 4.01 3.67 2qz3A1 GLY 96 HA3 -0.39 0.13 0.34 -0.51 4.01 3.58 2qz3A1 THR 97 H 0.02 0.25 0.22 -0.55 8.28 8.22 2qz3A1 THR 97 HA 0.03 0.26 1.16 -0.75 4.39 5.09 2qz3A1 THR 97 HB 0.10 0.03 0.05 -0.04 4.32 4.46 2qz3A1 THR 97 HG23 0.16 -0.02 -0.19 -0.04 1.22 1.13 2qz3A1 VAL 98 H 0.13 0.60 0.32 -0.55 8.24 8.73 2qz3A1 VAL 98 HA 0.01 0.11 0.67 -0.75 4.13 4.18 2qz3A1 VAL 98 HB -0.04 0.08 -0.08 -0.04 2.12 2.04 2qz3A1 VAL 98 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 2qz3A1 VAL 98 HG23 -0.24 0.03 -0.18 -0.04 0.95 0.51 2qz3A1 LYS 99 H 0.00 0.19 0.15 -0.55 8.42 8.22 2qz3A1 LYS 99 HA 0.12 0.31 1.10 -0.75 4.32 5.10 2qz3A1 LYS 99 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 2qz3A1 LYS 99 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.78 2qz3A1 LYS 99 HG2 0.05 0.04 -0.03 -0.04 1.46 1.48 2qz3A1 LYS 99 HG3 0.05 -0.06 -0.11 -0.04 1.46 1.30 2qz3A1 LYS 99 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 2qz3A1 LYS 99 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2qz3A1 LYS 99 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2qz3A1 LYS 99 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2qz3A1 SER 100 H 0.20 0.74 0.27 -0.55 8.46 9.13 2qz3A1 SER 100 HA -0.00 0.05 0.59 -0.75 4.49 4.37 2qz3A1 SER 100 HB2 -0.32 0.09 -0.29 -0.04 3.95 3.39 2qz3A1 SER 100 HB3 -0.08 0.03 -0.10 -0.04 3.93 3.74 2qz3A1 ASP 101 H 0.05 0.15 0.16 -0.55 8.40 8.21 2qz3A1 ASP 101 HA 0.06 0.03 0.38 -0.75 4.63 4.35 2qz3A1 ASP 101 HB2 0.20 0.14 0.03 -0.04 2.71 3.05 2qz3A1 ASP 101 HB3 0.09 0.07 0.27 -0.04 2.70 3.10 2qz3A1 GLY 102 H 0.06 0.01 -0.21 -0.55 8.43 7.76 2qz3A1 GLY 102 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 2qz3A1 GLY 102 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 2qz3A1 GLY 103 H 0.14 0.43 -0.32 -0.55 8.43 8.13 2qz3A1 GLY 103 HA2 -0.02 0.17 0.94 -0.51 4.01 4.59 2qz3A1 GLY 103 HA3 -0.09 0.08 0.28 -0.51 4.01 3.77 2qz3A1 THR 104 H -0.05 0.19 0.22 -0.55 8.28 8.09 2qz3A1 THR 104 HA 0.12 0.21 0.99 -0.75 4.39 4.95 2qz3A1 THR 104 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 2qz3A1 THR 104 HG23 0.08 0.00 -0.15 -0.04 1.22 1.11 2qz3A1 TYR 105 H 0.33 0.72 0.31 -0.55 8.29 9.11 2qz3A1 TYR 105 HA 0.15 0.23 0.91 -0.75 4.56 5.10 2qz3A1 TYR 105 HB2 0.21 -0.02 -0.00 -0.04 3.06 3.20 2qz3A1 TYR 105 HB3 0.24 -0.03 -0.24 -0.04 2.98 2.91 2qz3A1 TYR 105 HD2 0.19 0.06 -0.34 -0.04 7.15 7.02 2qz3A1 TYR 105 HE2 0.18 0.16 -0.16 -0.04 6.85 6.99 2qz3A1 ASP 106 H 0.16 0.73 0.25 -0.55 8.40 9.00 2qz3A1 ASP 106 HA 0.03 0.15 0.85 -0.75 4.63 4.90 2qz3A1 ASP 106 HB2 -0.04 0.07 0.12 -0.04 2.71 2.82 2qz3A1 ASP 106 HB3 -0.53 -0.00 -0.03 -0.04 2.70 2.09 2qz3A1 ILE 107 H -0.29 0.83 0.41 -0.55 8.25 8.65 2qz3A1 ILE 107 HA 0.05 0.35 0.98 -0.75 4.18 4.80 2qz3A1 ILE 107 HB -0.38 -0.12 0.04 -0.04 1.89 1.38 2qz3A1 ILE 107 HG12 0.42 0.02 -0.15 -0.04 1.49 1.74 2qz3A1 ILE 107 HG13 0.09 -0.06 -0.33 -0.04 1.21 0.86 2qz3A1 ILE 107 HG23 -0.11 0.02 -0.14 -0.04 0.93 0.67 2qz3A1 ILE 107 HD13 0.05 -0.01 -0.40 -0.04 0.88 0.49 2qz3A1 TYR 108 H 0.11 0.54 0.25 -0.55 8.29 8.65 2qz3A1 TYR 108 HA -0.08 0.40 0.95 -0.75 4.56 5.08 2qz3A1 TYR 108 HB2 -0.15 -0.02 -0.24 -0.04 3.06 2.61 2qz3A1 TYR 108 HB3 -0.15 -0.08 -0.23 -0.04 2.98 2.48 2qz3A1 TYR 108 HD2 -0.06 0.06 -0.54 -0.04 7.15 6.56 2qz3A1 TYR 108 HE2 -0.00 0.09 -0.07 -0.04 6.85 6.82 2qz3A1 THR 109 H 0.09 0.48 0.30 -0.55 8.28 8.59 2qz3A1 THR 109 HA 0.22 0.34 1.00 -0.75 4.39 5.20 2qz3A1 THR 109 HB 0.08 0.05 0.13 -0.04 4.32 4.54 2qz3A1 THR 109 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.05 2qz3A1 THR 110 H 0.21 0.57 0.32 -0.55 8.28 8.83 2qz3A1 THR 110 HA 0.02 0.12 0.60 -0.75 4.39 4.38 2qz3A1 THR 110 HB 0.03 0.03 0.09 -0.04 4.32 4.43 2qz3A1 THR 110 HG23 -0.16 -0.00 -0.09 -0.04 1.22 0.93 2qz3A1 THR 111 H -0.07 0.24 0.17 -0.55 8.28 8.07 2qz3A1 THR 111 HA -0.25 0.20 0.99 -0.75 4.39 4.58 2qz3A1 THR 111 HB -0.25 -0.02 0.05 -0.04 4.32 4.06 2qz3A1 THR 111 HG23 -0.63 0.01 -0.13 -0.04 1.22 0.43 2qz3A1 ARG 112 H -0.61 0.69 0.29 -0.55 8.46 8.27 2qz3A1 ARG 112 HA -0.32 0.14 0.90 -0.75 4.34 4.30 2qz3A1 ARG 112 HB2 -1.60 0.02 0.08 -0.04 1.90 0.35 2qz3A1 ARG 112 HB3 -0.64 0.06 -0.08 -0.04 1.80 1.10 2qz3A1 ARG 112 HG2 -0.18 -0.05 -0.22 -0.04 1.67 1.18 2qz3A1 ARG 112 HG3 -0.14 -0.00 -0.12 -0.04 1.67 1.37 2qz3A1 ARG 112 HD2 -0.11 0.03 0.04 -0.04 3.22 3.13 2qz3A1 ARG 112 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2qz3A1 TYR 113 H -0.08 0.23 0.13 -0.55 8.29 8.02 2qz3A1 TYR 113 HA -0.11 0.10 0.97 -0.75 4.56 4.77 2qz3A1 TYR 113 HB2 -0.06 0.02 0.04 -0.04 3.06 3.02 2qz3A1 TYR 113 HB3 -0.04 0.01 -0.03 -0.04 2.98 2.88 2qz3A1 TYR 113 HD2 -0.05 0.00 -0.04 -0.04 7.15 7.02 2qz3A1 TYR 113 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 2qz3A1 ASN 114 H 0.10 0.08 -0.07 -0.55 8.53 8.09 2qz3A1 ASN 114 HA 0.07 -0.06 0.15 -0.75 4.76 4.17 2qz3A1 ASN 114 HB2 0.06 0.12 -0.11 -0.04 2.88 2.91 2qz3A1 ASN 114 HB3 0.05 0.00 0.14 -0.04 2.79 2.95 2qz3A1 ASN 114 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 2qz3A1 ASN 114 HD22 0.03 0.04 -0.14 -0.04 7.74 7.63 2qz3A1 ALA 115 H 0.10 0.60 0.06 -0.55 8.40 8.61 2qz3A1 ALA 115 HA 0.12 0.23 0.92 -0.75 4.34 4.86 2qz3A1 ALA 115 HB3 0.09 0.02 -0.17 -0.04 1.41 1.30 2qz3A1 PRO 116 HA 0.04 0.21 0.56 -0.51 4.44 4.73 2qz3A1 PRO 116 HB2 -0.14 -0.05 -0.06 -0.04 2.28 1.98 2qz3A1 PRO 116 HB3 0.14 0.01 0.10 -0.04 2.02 2.23 2qz3A1 PRO 116 HG2 0.48 -0.05 0.09 -0.04 2.03 2.50 2qz3A1 PRO 116 HG3 0.27 0.09 0.15 -0.04 2.03 2.50 2qz3A1 PRO 116 HD2 0.22 0.02 0.18 -0.04 3.68 4.06 2qz3A1 PRO 116 HD3 0.18 0.17 0.30 -0.04 3.65 4.25 2qz3A1 SER 117 H -0.21 0.63 0.30 -0.55 8.46 8.64 2qz3A1 SER 117 HA -0.63 0.14 0.42 -0.75 4.49 3.67 2qz3A1 SER 117 HB2 -1.24 -0.06 0.05 -0.04 3.95 2.67 2qz3A1 SER 117 HB3 -0.37 0.19 -0.32 -0.04 3.93 3.38 2qz3A1 ILE 118 H -2.00 0.19 0.06 -0.55 8.25 5.96 2qz3A1 ILE 118 HA -0.58 0.13 0.45 -0.75 4.18 3.43 2qz3A1 ILE 118 HB -0.54 0.04 0.07 -0.04 1.89 1.43 2qz3A1 ILE 118 HG12 -1.88 -0.02 0.02 -0.04 1.49 -0.42 2qz3A1 ILE 118 HG13 -0.73 0.02 -0.17 -0.04 1.21 0.30 2qz3A1 ILE 118 HG23 -1.17 0.00 -0.01 -0.04 0.93 -0.30 2qz3A1 ILE 118 HD13 -0.46 0.02 -0.11 -0.04 0.88 0.28 2qz3A1 ASP 119 H -0.53 -0.02 -0.48 -0.55 8.40 6.82 2qz3A1 ASP 119 HA -0.22 0.22 0.71 -0.75 4.63 4.59 2qz3A1 ASP 119 HB2 -0.23 -0.03 -0.02 -0.04 2.71 2.39 2qz3A1 ASP 119 HB3 -0.13 0.03 0.03 -0.04 2.70 2.59 2qz3A1 GLY 120 H -0.22 0.30 -0.22 -0.55 8.43 7.74 2qz3A1 GLY 120 HA2 -0.07 0.07 0.22 -0.51 4.01 3.72 2qz3A1 GLY 120 HA3 -0.05 0.14 0.56 -0.51 4.01 4.15 2qz3A1 ASP 121 H 0.00 0.16 0.09 -0.55 8.40 8.11 2qz3A1 ASP 121 HA 0.05 0.08 0.36 -0.75 4.63 4.36 2qz3A1 ASP 121 HB2 0.04 -0.00 0.06 -0.04 2.71 2.77 2qz3A1 ASP 121 HB3 0.07 0.05 0.01 -0.04 2.70 2.79 2qz3A1 ARG 122 H 0.03 0.07 -0.28 -0.55 8.46 7.73 2qz3A1 ARG 122 HA 0.08 0.21 0.42 -0.75 4.34 4.30 2qz3A1 ARG 122 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 2qz3A1 ARG 122 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.77 2qz3A1 ARG 122 HG2 0.06 0.21 -0.12 -0.04 1.67 1.78 2qz3A1 ARG 122 HG3 0.06 -0.04 -0.37 -0.04 1.67 1.27 2qz3A1 ARG 122 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 2qz3A1 ARG 122 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.12 2qz3A1 THR 123 H 0.12 0.65 0.03 -0.55 8.28 8.54 2qz3A1 THR 123 HA 0.07 0.18 0.85 -0.75 4.39 4.74 2qz3A1 THR 123 HB 0.13 0.00 -0.04 -0.04 4.32 4.37 2qz3A1 THR 123 HG23 -0.01 -0.06 -0.46 -0.04 1.22 0.65 2qz3A1 THR 124 H 0.11 0.24 0.17 -0.55 8.28 8.25 2qz3A1 THR 124 HA -0.16 0.37 1.00 -0.75 4.39 4.85 2qz3A1 THR 124 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 2qz3A1 THR 124 HG23 -0.13 0.03 -0.08 -0.04 1.22 1.00 2qz3A1 PHE 125 H -0.57 0.61 0.33 -0.55 8.34 8.16 2qz3A1 PHE 125 HA -0.08 0.11 0.68 -0.75 4.62 4.57 2qz3A1 PHE 125 HB2 -0.04 0.14 -0.02 -0.04 3.15 3.18 2qz3A1 PHE 125 HB3 0.03 0.02 -0.15 -0.04 3.06 2.93 2qz3A1 PHE 125 HD2 -0.09 0.01 -0.52 -0.04 7.28 6.65 2qz3A1 PHE 125 HE2 -0.03 0.07 -0.33 -0.04 7.38 7.05 2qz3A1 PHE 125 HZ 0.13 0.08 -0.14 -0.04 7.32 7.35 2qz3A1 THR 126 H -0.01 0.27 0.27 -0.55 8.28 8.26 2qz3A1 THR 126 HA -0.13 0.17 0.93 -0.75 4.39 4.60 2qz3A1 THR 126 HB -0.18 -0.00 0.10 -0.04 4.32 4.19 2qz3A1 THR 126 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 2qz3A1 GLN 127 H -0.05 0.64 0.34 -0.55 8.47 8.86 2qz3A1 GLN 127 HA -0.33 0.39 0.98 -0.75 4.36 4.65 2qz3A1 GLN 127 HB2 0.20 -0.13 0.02 -0.04 2.15 2.20 2qz3A1 GLN 127 HB3 -0.34 0.06 -0.11 -0.04 2.02 1.59 2qz3A1 GLN 127 HG2 0.03 0.02 -0.13 -0.04 2.40 2.28 2qz3A1 GLN 127 HG3 -0.03 -0.04 -0.33 -0.04 2.39 1.95 2qz3A1 GLN 127 HE21 0.27 -0.00 -0.15 -0.04 6.97 7.05 2qz3A1 GLN 127 HE22 0.26 0.01 -0.15 -0.04 7.69 7.76 2qz3A1 TYR 128 H -0.45 0.50 0.29 -0.55 8.29 8.08 2qz3A1 TYR 128 HA -0.36 0.23 1.01 -0.75 4.56 4.68 2qz3A1 TYR 128 HB2 -0.95 -0.10 0.02 -0.04 3.06 1.99 2qz3A1 TYR 128 HB3 -1.77 0.04 -0.07 -0.04 2.98 1.14 2qz3A1 TYR 128 HD2 -0.30 0.04 -0.25 -0.04 7.15 6.59 2qz3A1 TYR 128 HE2 -0.10 0.00 -0.50 -0.04 6.85 6.20 2qz3A1 TRP 129 H -0.00 0.64 0.29 -0.55 7.97 8.36 2qz3A1 TRP 129 HA 0.14 0.21 1.07 -0.75 4.62 5.28 2qz3A1 TRP 129 HB2 0.12 -0.11 -0.04 -0.04 3.23 3.16 2qz3A1 TRP 129 HB3 0.09 0.03 -0.23 -0.04 3.23 3.08 2qz3A1 TRP 129 HD1 -0.04 0.13 -0.50 -0.04 7.22 6.77 2qz3A1 TRP 129 HE1 -0.12 -0.06 -0.27 -0.04 10.20 9.71 2qz3A1 TRP 129 HE3 -0.25 0.03 -0.19 -0.04 7.59 7.14 2qz3A1 TRP 129 HZ2 -0.29 -0.01 -0.19 -0.04 7.44 6.91 2qz3A1 TRP 129 HZ3 -0.88 -0.01 -0.16 -0.04 7.13 6.04 2qz3A1 TRP 129 HH2 -0.49 -0.01 -0.17 -0.04 7.19 6.48 2qz3A1 SER 130 H 0.58 0.64 0.30 -0.55 8.46 9.43 2qz3A1 SER 130 HA 0.44 0.31 0.61 -0.75 4.49 5.10 2qz3A1 SER 130 HB2 0.18 -0.07 0.19 -0.04 3.95 4.21 2qz3A1 SER 130 HB3 0.26 -0.02 -0.07 -0.04 3.93 4.05 2qz3A1 VAL 131 H 0.33 0.70 0.16 -0.55 8.24 8.88 2qz3A1 VAL 131 HA 0.36 0.12 1.02 -0.75 4.13 4.87 2qz3A1 VAL 131 HB 0.25 -0.04 0.06 -0.04 2.12 2.35 2qz3A1 VAL 131 HG13 -0.22 0.10 -0.11 -0.04 0.97 0.70 2qz3A1 VAL 131 HG23 0.15 0.01 -0.27 -0.04 0.95 0.80 2qz3A1 ARG 132 H 0.41 0.64 0.21 -0.55 8.46 9.17 2qz3A1 ARG 132 HA -0.31 -0.01 0.42 -0.75 4.34 3.70 2qz3A1 ARG 132 HB2 0.07 0.07 0.28 -0.04 1.90 2.27 2qz3A1 ARG 132 HB3 0.27 0.12 0.07 -0.04 1.80 2.21 2qz3A1 ARG 132 HG2 -0.15 -0.07 0.17 -0.04 1.67 1.58 2qz3A1 ARG 132 HG3 -0.90 -0.12 0.02 -0.04 1.67 0.63 2qz3A1 ARG 132 HD2 -0.03 -0.08 0.15 -0.04 3.22 3.22 2qz3A1 ARG 132 HD3 -0.01 0.14 0.17 -0.04 3.22 3.48 2qz3A1 GLN 133 H -0.01 0.52 0.43 -0.55 8.47 8.86 2qz3A1 GLN 133 HA 0.14 0.07 0.46 -0.75 4.36 4.28 2qz3A1 GLN 133 HB2 0.05 -0.03 0.21 -0.04 2.15 2.34 2qz3A1 GLN 133 HB3 0.08 -0.03 0.05 -0.04 2.02 2.08 2qz3A1 GLN 133 HG2 0.08 -0.01 0.00 -0.04 2.40 2.43 2qz3A1 GLN 133 HG3 0.07 0.02 -0.10 -0.04 2.39 2.35 2qz3A1 GLN 133 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 2qz3A1 GLN 133 HE22 0.08 -0.00 -0.14 -0.04 7.69 7.58 2qz3A1 SER 134 H 0.13 0.14 0.01 -0.55 8.46 8.18 2qz3A1 SER 134 HA 0.30 0.16 0.64 -0.75 4.49 4.83 2qz3A1 SER 134 HB2 0.05 0.00 0.10 -0.04 3.95 4.06 2qz3A1 SER 134 HB3 0.09 -0.01 -0.03 -0.04 3.93 3.95 2qz3A1 LYS 135 H -0.20 0.08 0.09 -0.55 8.42 7.84 2qz3A1 LYS 135 HA -0.55 0.11 0.44 -0.75 4.32 3.57 2qz3A1 LYS 135 HB2 -0.28 -0.04 0.14 -0.04 1.87 1.64 2qz3A1 LYS 135 HB3 -0.33 0.08 0.09 -0.04 1.79 1.59 2qz3A1 LYS 135 HG2 -2.12 -0.10 0.07 -0.04 1.46 -0.73 2qz3A1 LYS 135 HG3 -1.09 -0.03 0.06 -0.04 1.46 0.36 2qz3A1 LYS 135 HD2 -0.31 -0.04 0.06 -0.04 1.69 1.36 2qz3A1 LYS 135 HD3 -0.35 0.04 0.11 -0.04 1.68 1.43 2qz3A1 LYS 135 HE2 -1.54 -0.11 -0.14 -0.04 2.99 1.16 2qz3A1 LYS 135 HE3 -0.40 -0.05 -0.03 -0.04 2.99 2.47 2qz3A1 ARG 136 H -0.05 0.70 0.44 -0.55 8.46 9.00 2qz3A1 ARG 136 HA -0.01 0.07 0.71 -0.75 4.34 4.36 2qz3A1 ARG 136 HB2 0.06 0.01 0.26 -0.04 1.90 2.19 2qz3A1 ARG 136 HB3 0.05 -0.11 0.03 -0.04 1.80 1.73 2qz3A1 ARG 136 HG2 0.04 0.20 0.00 -0.04 1.67 1.87 2qz3A1 ARG 136 HG3 0.04 -0.01 0.13 -0.04 1.67 1.79 2qz3A1 ARG 136 HD2 0.17 -0.04 0.06 -0.04 3.22 3.38 2qz3A1 ARG 136 HD3 0.18 -0.09 0.00 -0.04 3.22 3.27 2qz3A1 PRO 137 HA 0.02 0.03 0.53 -0.51 4.44 4.51 2qz3A1 PRO 137 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 2qz3A1 PRO 137 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2qz3A1 PRO 137 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2qz3A1 PRO 137 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 2qz3A1 PRO 137 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2qz3A1 PRO 137 HD3 -0.00 0.24 0.29 -0.04 3.65 4.14 2qz3A1 THR 138 H 0.07 0.16 0.24 -0.55 8.28 8.20 2qz3A1 THR 138 HA 0.07 0.16 0.97 -0.75 4.39 4.83 2qz3A1 THR 138 HB 0.17 0.08 0.13 -0.04 4.32 4.66 2qz3A1 THR 138 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 2qz3A1 GLY 139 H 0.09 0.04 0.14 -0.55 8.43 8.15 2qz3A1 GLY 139 HA2 0.09 0.04 0.18 -0.51 4.01 3.81 2qz3A1 GLY 139 HA3 0.07 0.18 0.73 -0.51 4.01 4.48 2qz3A1 SER 140 H 0.03 0.14 -0.23 -0.55 8.46 7.85 2qz3A1 SER 140 HA 0.05 0.18 0.84 -0.75 4.49 4.81 2qz3A1 SER 140 HB2 0.01 0.04 -0.08 -0.04 3.95 3.89 2qz3A1 SER 140 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 2qz3A1 ASN 141 H 0.08 0.10 0.12 -0.55 8.53 8.27 2qz3A1 ASN 141 HA 0.11 0.15 0.55 -0.75 4.76 4.81 2qz3A1 ASN 141 HB2 0.14 -0.02 0.12 -0.04 2.88 3.08 2qz3A1 ASN 141 HB3 0.27 0.01 -0.01 -0.04 2.79 3.02 2qz3A1 ASN 141 HD21 0.08 0.01 -0.02 -0.04 7.03 7.06 2qz3A1 ASN 141 HD22 0.22 0.00 -0.01 -0.04 7.74 7.91 2qz3A1 ALA 142 H -0.35 0.66 0.51 -0.55 8.40 8.67 2qz3A1 ALA 142 HA -0.14 0.15 0.91 -0.75 4.34 4.50 2qz3A1 ALA 142 HB3 -0.64 0.03 0.03 -0.04 1.41 0.79 2qz3A1 THR 143 H -0.06 0.25 0.24 -0.55 8.28 8.16 2qz3A1 THR 143 HA -0.09 0.00 1.10 -0.75 4.39 4.64 2qz3A1 THR 143 HB 0.01 0.00 0.05 -0.04 4.32 4.34 2qz3A1 THR 143 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.91 2qz3A1 ILE 144 H 0.05 0.86 0.29 -0.55 8.25 8.90 2qz3A1 ILE 144 HA 0.13 0.19 0.83 -0.75 4.18 4.58 2qz3A1 ILE 144 HB 0.09 -0.03 0.17 -0.04 1.89 2.08 2qz3A1 ILE 144 HG12 0.19 0.09 -0.03 -0.04 1.49 1.69 2qz3A1 ILE 144 HG13 0.29 -0.02 -0.34 -0.04 1.21 1.10 2qz3A1 ILE 144 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.73 2qz3A1 ILE 144 HD13 0.08 0.00 -0.03 -0.04 0.88 0.89 2qz3A1 THR 145 H 0.08 0.22 -0.04 -0.55 8.28 7.99 2qz3A1 THR 145 HA 0.03 0.15 0.78 -0.75 4.39 4.59 2qz3A1 THR 145 HB -0.01 -0.03 0.21 -0.04 4.32 4.45 2qz3A1 THR 145 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 2qz3A1 PHE 146 H 0.13 0.53 0.18 -0.55 8.34 8.64 2qz3A1 PHE 146 HA -0.05 -0.02 0.10 -0.75 4.62 3.89 2qz3A1 PHE 146 HB2 -0.08 -0.01 0.04 -0.04 3.15 3.06 2qz3A1 PHE 146 HB3 -0.14 0.19 0.05 -0.04 3.06 3.12 2qz3A1 PHE 146 HD2 -0.23 0.06 -0.03 -0.04 7.28 7.05 2qz3A1 PHE 146 HE2 -0.13 0.02 -0.22 -0.04 7.38 7.00 2qz3A1 PHE 146 HZ -0.96 0.03 -0.21 -0.04 7.32 6.14 2qz3A1 SER 147 H -0.07 0.14 -0.26 -0.55 8.46 7.72 2qz3A1 SER 147 HA -0.40 0.16 0.44 -0.75 4.49 3.94 2qz3A1 SER 147 HB2 -0.08 -0.01 0.04 -0.04 3.95 3.86 2qz3A1 SER 147 HB3 -0.05 0.09 0.15 -0.04 3.93 4.07 2qz3A1 ASN 148 H -0.18 0.30 -0.25 -0.55 8.53 7.86 2qz3A1 ASN 148 HA -0.23 0.04 0.43 -0.75 4.76 4.25 2qz3A1 ASN 148 HB2 -0.32 0.12 0.11 -0.04 2.88 2.74 2qz3A1 ASN 148 HB3 -0.33 0.05 -0.01 -0.04 2.79 2.46 2qz3A1 ASN 148 HD21 -0.06 -0.02 0.09 -0.04 7.03 7.00 2qz3A1 ASN 148 HD22 -0.09 -0.10 0.14 -0.04 7.74 7.65 2qz3A1 HIS 149 H -0.40 0.26 -0.23 -0.55 8.41 7.50 2qz3A1 HIS 149 HA -0.69 0.05 0.43 -0.75 4.63 3.67 2qz3A1 HIS 149 HB2 -0.78 0.11 0.08 -0.04 3.26 2.63 2qz3A1 HIS 149 HB3 -1.45 0.01 -0.08 -0.04 3.20 1.64 2qz3A1 HIS 149 HD2 -0.18 0.03 -0.23 -0.04 6.97 6.56 2qz3A1 HIS 149 HE1 -1.59 0.03 -0.16 -0.04 7.75 5.98 2qz3A1 VAL 150 H -0.95 0.58 0.01 -0.55 8.24 7.33 2qz3A1 VAL 150 HA -0.53 0.02 0.37 -0.75 4.13 3.24 2qz3A1 VAL 150 HB -0.54 0.09 0.14 -0.04 2.12 1.77 2qz3A1 VAL 150 HG13 -0.19 -0.01 -0.08 -0.04 0.97 0.65 2qz3A1 VAL 150 HG23 -1.27 0.02 -0.02 -0.04 0.95 -0.36 2qz3A1 ASN 151 H -0.35 0.65 -0.18 -0.55 8.53 8.10 2qz3A1 ASN 151 HA -0.13 0.01 0.38 -0.75 4.76 4.28 2qz3A1 ASN 151 HB2 -0.18 0.08 0.15 -0.04 2.88 2.88 2qz3A1 ASN 151 HB3 -0.11 -0.04 -0.01 -0.04 2.79 2.59 2qz3A1 ASN 151 HD21 -0.07 -0.06 -0.05 -0.04 7.03 6.82 2qz3A1 ASN 151 HD22 -0.10 -0.03 -0.06 -0.04 7.74 7.51 2qz3A1 ALA 152 H -0.26 0.52 -0.11 -0.55 8.40 8.00 2qz3A1 ALA 152 HA -0.04 0.01 0.46 -0.75 4.34 4.02 2qz3A1 ALA 152 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 2qz3A1 TRP 153 H -0.16 0.69 -0.17 -0.55 7.97 7.78 2qz3A1 TRP 153 HA -0.08 -0.02 0.37 -0.75 4.62 4.14 2qz3A1 TRP 153 HB2 -0.15 0.09 0.12 -0.04 3.23 3.25 2qz3A1 TRP 153 HB3 -0.31 0.03 -0.01 -0.04 3.23 2.90 2qz3A1 TRP 153 HD1 -0.07 -0.05 -0.18 -0.04 7.22 6.89 2qz3A1 TRP 153 HE1 0.08 0.01 -0.23 -0.04 10.20 10.02 2qz3A1 TRP 153 HE3 -0.03 0.05 -0.17 -0.04 7.59 7.40 2qz3A1 TRP 153 HZ2 0.13 0.04 -0.21 -0.04 7.44 7.35 2qz3A1 TRP 153 HZ3 -0.12 -0.04 -0.22 -0.04 7.13 6.71 2qz3A1 TRP 153 HH2 0.26 -0.06 -0.31 -0.04 7.19 7.04 2qz3A1 LYS 154 H 0.04 0.59 -0.12 -0.55 8.42 8.38 2qz3A1 LYS 154 HA 0.01 -0.01 0.18 -0.75 4.32 3.75 2qz3A1 LYS 154 HB2 -0.04 0.17 0.19 -0.04 1.87 2.14 2qz3A1 LYS 154 HB3 -0.03 -0.06 -0.06 -0.04 1.79 1.60 2qz3A1 LYS 154 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 2qz3A1 LYS 154 HG3 -0.01 0.10 0.03 -0.04 1.46 1.54 2qz3A1 LYS 154 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2qz3A1 LYS 154 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2qz3A1 LYS 154 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2qz3A1 LYS 154 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2qz3A1 SER 155 H -0.03 0.42 -0.37 -0.55 8.46 7.94 2qz3A1 SER 155 HA -0.10 0.00 0.37 -0.75 4.49 4.01 2qz3A1 SER 155 HB2 -0.19 -0.08 0.11 -0.04 3.95 3.75 2qz3A1 SER 155 HB3 -0.10 0.02 0.12 -0.04 3.93 3.93 2qz3A1 HIS 156 H 0.05 0.40 -0.36 -0.55 8.41 7.96 2qz3A1 HIS 156 HA -0.05 0.15 0.83 -0.75 4.63 4.81 2qz3A1 HIS 156 HB2 -0.08 0.02 0.07 -0.04 3.26 3.23 2qz3A1 HIS 156 HB3 -0.09 -0.05 0.14 -0.04 3.20 3.16 2qz3A1 HIS 156 HD2 -0.09 0.04 0.01 -0.04 6.97 6.89 2qz3A1 HIS 156 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 2qz3A1 GLY 157 H -0.03 0.49 -0.45 -0.55 8.43 7.90 2qz3A1 GLY 157 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 2qz3A1 GLY 157 HA3 -0.02 0.02 0.38 -0.51 4.01 3.87 2qz3A1 MET 158 H -0.08 0.56 -0.35 -0.55 8.47 8.06 2qz3A1 MET 158 HA -0.28 0.10 0.64 -0.75 4.52 4.23 2qz3A1 MET 158 HB2 -0.39 -0.03 0.02 -0.04 2.15 1.70 2qz3A1 MET 158 HB3 -1.93 -0.07 -0.09 -0.04 2.03 -0.10 2qz3A1 MET 158 HG2 -0.58 -0.03 -0.11 -0.04 2.63 1.87 2qz3A1 MET 158 HG3 -0.25 0.15 -0.29 -0.04 2.56 2.13 2qz3A1 MET 158 HE3 -1.02 -0.01 -0.05 -0.04 2.10 0.98 2qz3A1 ASN 159 H 0.06 0.28 -0.08 -0.55 8.53 8.24 2qz3A1 ASN 159 HA 0.08 0.08 0.71 -0.75 4.76 4.88 2qz3A1 ASN 159 HB2 0.05 -0.01 0.01 -0.04 2.88 2.88 2qz3A1 ASN 159 HB3 0.04 0.07 -0.02 -0.04 2.79 2.84 2qz3A1 ASN 159 HD21 0.00 0.03 -0.08 -0.04 7.03 6.95 2qz3A1 ASN 159 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2qz3A1 LEU 160 H 0.10 0.09 0.06 -0.55 8.37 8.08 2qz3A1 LEU 160 HA -0.03 0.07 0.49 -0.75 4.35 4.13 2qz3A1 LEU 160 HB2 -0.00 -0.00 -0.00 -0.04 1.64 1.59 2qz3A1 LEU 160 HB3 -0.44 0.03 -0.02 -0.04 1.64 1.16 2qz3A1 LEU 160 HG 0.31 0.04 -0.18 -0.04 1.64 1.76 2qz3A1 LEU 160 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.84 2qz3A1 LEU 160 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.58 2qz3A1 GLY 161 H -0.30 0.01 -0.03 -0.55 8.43 7.57 2qz3A1 GLY 161 HA2 -0.10 0.26 0.27 -0.51 4.01 3.93 2qz3A1 GLY 161 HA3 -0.21 0.10 -0.18 -0.51 4.01 3.21 2qz3A1 SER 162 H -0.06 0.38 0.24 -0.55 8.46 8.48 2qz3A1 SER 162 HA 0.13 0.11 0.54 -0.75 4.49 4.52 2qz3A1 SER 162 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 2qz3A1 SER 162 HB3 0.05 0.02 0.10 -0.04 3.93 4.06 2qz3A1 ASN 163 H -0.09 0.45 -0.02 -0.55 8.53 8.32 2qz3A1 ASN 163 HA 0.10 0.13 0.77 -0.75 4.76 5.01 2qz3A1 ASN 163 HB2 -0.01 0.00 -0.03 -0.04 2.88 2.80 2qz3A1 ASN 163 HB3 -0.06 -0.08 0.05 -0.04 2.79 2.66 2qz3A1 ASN 163 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.90 2qz3A1 ASN 163 HD22 -0.04 -0.06 -0.08 -0.04 7.74 7.53 2qz3A1 TRP 164 H 0.38 0.21 0.09 -0.55 7.97 8.10 2qz3A1 TRP 164 HA 0.01 0.07 0.63 -0.75 4.62 4.57 2qz3A1 TRP 164 HB2 0.01 -0.01 0.15 -0.04 3.23 3.33 2qz3A1 TRP 164 HB3 0.02 0.02 0.01 -0.04 3.23 3.25 2qz3A1 TRP 164 HD1 -0.00 0.12 -0.15 -0.04 7.22 7.14 2qz3A1 TRP 164 HE1 -0.04 0.03 -0.06 -0.04 10.20 10.09 2qz3A1 TRP 164 HE3 0.10 0.03 -0.22 -0.04 7.59 7.45 2qz3A1 TRP 164 HZ2 -0.13 0.01 -0.10 -0.04 7.44 7.19 2qz3A1 TRP 164 HZ3 0.20 -0.03 -0.30 -0.04 7.13 6.96 2qz3A1 TRP 164 HH2 -0.05 -0.03 -0.18 -0.04 7.19 6.88 2qz3A1 ALA 165 H -0.01 0.41 0.24 -0.55 8.40 8.49 2qz3A1 ALA 165 HA 0.00 0.18 0.79 -0.75 4.34 4.56 2qz3A1 ALA 165 HB3 -0.18 -0.04 0.08 -0.04 1.41 1.22 2qz3A1 TYR 166 H -0.17 0.01 0.15 -0.55 8.29 7.73 2qz3A1 TYR 166 HA -0.01 0.19 0.10 -0.75 4.56 4.10 2qz3A1 TYR 166 HB2 -0.22 -0.01 -0.02 -0.04 3.06 2.77 2qz3A1 TYR 166 HB3 -0.51 0.01 0.11 -0.04 2.98 2.55 2qz3A1 TYR 166 HD2 -0.00 0.03 -0.23 -0.04 7.15 6.91 2qz3A1 TYR 166 HE2 0.13 0.02 -0.18 -0.04 6.85 6.78 2qz3A1 GLN 167 H 0.39 0.46 0.11 -0.55 8.47 8.88 2qz3A1 GLN 167 HA 0.11 0.23 0.89 -0.75 4.36 4.84 2qz3A1 GLN 167 HB2 0.28 0.06 -0.21 -0.04 2.15 2.25 2qz3A1 GLN 167 HB3 0.36 -0.06 0.05 -0.04 2.02 2.33 2qz3A1 GLN 167 HG2 0.22 -0.02 -0.20 -0.04 2.40 2.36 2qz3A1 GLN 167 HG3 0.09 0.04 -0.09 -0.04 2.39 2.39 2qz3A1 GLN 167 HE21 0.05 0.31 0.01 -0.04 6.97 7.29 2qz3A1 GLN 167 HE22 -0.21 0.03 -0.12 -0.04 7.69 7.35 2qz3A1 VAL 168 H 0.19 0.90 0.32 -0.55 8.24 9.09 2qz3A1 VAL 168 HA 0.20 0.15 0.88 -0.75 4.13 4.60 2qz3A1 VAL 168 HB 0.02 0.03 -0.44 -0.04 2.12 1.69 2qz3A1 VAL 168 HG13 0.21 -0.04 -0.60 -0.04 0.97 0.50 2qz3A1 VAL 168 HG23 0.19 0.02 -0.30 -0.04 0.95 0.82 2qz3A1 MET 169 H 0.09 0.66 0.30 -0.55 8.47 8.97 2qz3A1 MET 169 HA 0.02 0.11 0.93 -0.75 4.52 4.83 2qz3A1 MET 169 HB2 0.09 -0.03 0.09 -0.04 2.15 2.25 2qz3A1 MET 169 HB3 0.11 0.01 0.20 -0.04 2.03 2.31 2qz3A1 MET 169 HG2 -0.36 -0.03 -0.12 -0.04 2.63 2.08 2qz3A1 MET 169 HG3 -0.23 0.04 -0.26 -0.04 2.56 2.07 2qz3A1 MET 169 HE3 -0.80 -0.00 -0.24 -0.04 2.10 1.02 2qz3A1 ALA 170 H 0.01 0.83 0.24 -0.55 8.40 8.93 2qz3A1 ALA 170 HA 0.02 0.21 0.76 -0.75 4.34 4.57 2qz3A1 ALA 170 HB3 -0.08 -0.01 -0.25 -0.04 1.41 1.03 2qz3A1 THR 171 H 0.11 0.69 0.34 -0.55 8.28 8.87 2qz3A1 THR 171 HA 0.18 0.33 0.82 -0.75 4.39 4.96 2qz3A1 THR 171 HB 0.20 -0.03 0.11 -0.04 4.32 4.55 2qz3A1 THR 171 HG23 -0.16 -0.01 -0.25 -0.04 1.22 0.75 2qz3A1 ALA 172 H -0.01 0.58 0.25 -0.55 8.40 8.68 2qz3A1 ALA 172 HA -0.70 0.25 0.97 -0.75 4.34 4.11 2qz3A1 ALA 172 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 2qz3A1 GLY 173 H -1.04 0.56 0.34 -0.55 8.43 7.74 2qz3A1 GLY 173 HA2 -0.39 0.19 0.71 -0.51 4.01 4.01 2qz3A1 GLY 173 HA3 -0.40 -0.02 0.28 -0.51 4.01 3.36 2qz3A1 TYR 174 H 0.06 0.71 0.21 -0.55 8.29 8.72 2qz3A1 TYR 174 HA 0.11 0.30 0.31 -0.75 4.56 4.53 2qz3A1 TYR 174 HB2 0.07 0.02 -0.07 -0.04 3.06 3.04 2qz3A1 TYR 174 HB3 0.04 -0.02 0.04 -0.04 2.98 3.00 2qz3A1 TYR 174 HD2 0.08 -0.04 -0.23 -0.04 7.15 6.92 2qz3A1 TYR 174 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.82 2qz3A1 GLN 175 H -0.33 0.37 -0.06 -0.55 8.47 7.91 2qz3A1 GLN 175 HA -0.16 0.21 0.36 -0.75 4.36 4.01 2qz3A1 GLN 175 HB2 -0.30 0.06 0.04 -0.04 2.15 1.91 2qz3A1 GLN 175 HB3 -0.15 -0.05 0.18 -0.04 2.02 1.97 2qz3A1 GLN 175 HG2 -0.43 0.12 0.09 -0.04 2.40 2.14 2qz3A1 GLN 175 HG3 -1.73 -0.07 -0.07 -0.04 2.39 0.48 2qz3A1 GLN 175 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2qz3A1 GLN 175 HE22 -0.12 0.02 0.01 -0.04 7.69 7.56 2qz3A1 SER 176 H 0.17 0.10 0.03 -0.55 8.46 8.21 2qz3A1 SER 176 HA 0.21 0.16 0.77 -0.75 4.49 4.88 2qz3A1 SER 176 HB2 0.26 0.21 -0.42 -0.04 3.95 3.96 2qz3A1 SER 176 HB3 0.56 -0.11 -0.25 -0.04 3.93 4.09 2qz3A1 SER 177 H 0.11 0.35 0.10 -0.55 8.46 8.46 2qz3A1 SER 177 HA -0.37 0.14 0.35 -0.75 4.49 3.85 2qz3A1 SER 177 HB2 -0.18 -0.01 0.04 -0.04 3.95 3.76 2qz3A1 SER 177 HB3 -0.28 0.17 0.22 -0.04 3.93 4.00 2qz3A1 GLY 178 H -1.36 0.65 0.32 -0.55 8.43 7.49 2qz3A1 GLY 178 HA2 -0.73 0.08 0.29 -0.51 4.01 3.15 2qz3A1 GLY 178 HA3 -1.29 0.14 0.88 -0.51 4.01 3.22 2qz3A1 SER 179 H -0.66 0.50 0.17 -0.55 8.46 7.92 2qz3A1 SER 179 HA -0.16 0.30 0.95 -0.75 4.49 4.84 2qz3A1 SER 179 HB2 -0.16 -0.03 0.05 -0.04 3.95 3.77 2qz3A1 SER 179 HB3 -0.04 0.03 0.04 -0.04 3.93 3.93 2qz3A1 SER 180 H 0.38 0.70 0.38 -0.55 8.46 9.37 2qz3A1 SER 180 HA 0.33 0.23 0.31 -0.75 4.49 4.60 2qz3A1 SER 180 HB2 0.59 0.05 0.09 -0.04 3.95 4.64 2qz3A1 SER 180 HB3 0.84 0.00 -0.06 -0.04 3.93 4.67 2qz3A1 ASN 181 H 0.21 0.61 0.27 -0.55 8.53 9.08 2qz3A1 ASN 181 HA -0.00 0.28 0.88 -0.75 4.76 5.16 2qz3A1 ASN 181 HB2 0.07 0.04 -0.08 -0.04 2.88 2.88 2qz3A1 ASN 181 HB3 0.08 -0.16 0.14 -0.04 2.79 2.81 2qz3A1 ASN 181 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 2qz3A1 ASN 181 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 2qz3A1 VAL 182 H -0.37 0.68 0.38 -0.55 8.24 8.38 2qz3A1 VAL 182 HA 0.05 0.19 1.18 -0.75 4.13 4.80 2qz3A1 VAL 182 HB -0.80 0.02 0.03 -0.04 2.12 1.32 2qz3A1 VAL 182 HG13 0.12 -0.00 -0.23 -0.04 0.97 0.81 2qz3A1 VAL 182 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2qz3A1 THR 183 H 0.20 0.50 0.36 -0.55 8.28 8.80 2qz3A1 THR 183 HA 0.18 0.34 0.85 -0.75 4.39 5.01 2qz3A1 THR 183 HB 0.33 -0.04 0.10 -0.04 4.32 4.67 2qz3A1 THR 183 HG23 0.21 -0.00 -0.16 -0.04 1.22 1.22 2qz3A1 VAL 184 H 0.30 0.43 0.24 -0.55 8.24 8.66 2qz3A1 VAL 184 HA 0.21 0.26 1.05 -0.75 4.13 4.89 2qz3A1 VAL 184 HB 0.10 -0.02 0.15 -0.04 2.12 2.31 2qz3A1 VAL 184 HG13 0.03 0.03 0.04 -0.04 0.97 1.02 2qz3A1 VAL 184 HG23 0.26 0.02 -0.03 -0.04 0.95 1.16 2qz3A1 TRP 185 H -0.06 0.74 0.25 -0.55 7.97 8.35 2qz3A1 TRP 185 HA 0.20 0.10 0.34 -0.75 4.62 4.51 2qz3A1 TRP 185 HB2 0.15 0.06 0.12 -0.04 3.23 3.52 2qz3A1 TRP 185 HB3 0.11 0.08 -0.12 -0.04 3.23 3.26 2qz3A1 TRP 185 HD1 0.11 0.04 0.03 -0.04 7.22 7.36 2qz3A1 TRP 185 HE1 0.06 0.01 -0.03 -0.04 10.20 10.21 2qz3A1 TRP 185 HE3 0.11 -0.09 -0.64 -0.04 7.59 6.93 2qz3A1 TRP 185 HZ2 0.03 0.01 -0.07 -0.04 7.44 7.37 2qz3A1 TRP 185 HZ3 0.08 0.02 -0.23 -0.04 7.13 6.95 2qz3A1 TRP 185 HH2 0.01 0.00 -0.22 -0.04 7.19 6.95