============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 11 1.000 -24.960 17.216 6.899 -99.200 -91.000 HIS 28 0.900 -12.822 -14.073 -5.006 -99.200 -91.000 PHE 30 1.000 -14.726 -5.633 -3.053 -99.200 -91.000 TYR 42 0.840 -35.399 20.330 -1.257 -99.200 -91.000 PHE 49 1.000 -21.391 4.520 -4.693 -99.200 -91.000 TRP 60 1.040 -21.470 -2.690 -9.387 -99.200 -91.000 TRP6 60 1.020 -20.087 -1.191 -8.148 -99.200 -91.000 PHE 67 1.000 -20.282 1.157 -2.499 -99.200 -91.000 PHE 71 1.000 -25.397 14.233 2.619 -99.200 -91.000 TYR 74 0.840 -33.712 12.449 11.349 -99.200 -91.000 HIS 77 0.900 -42.830 15.636 13.520 -99.200 -91.000 HIS 81 0.900 -36.643 12.509 18.736 -99.200 -91.000 PHE 83 1.000 -25.285 9.434 16.541 -99.200 -91.000 PHE 84 1.000 -28.048 8.594 11.523 -99.200 -91.000 TYR 92 0.840 -22.427 9.141 11.101 -99.200 -91.000 PHE 99 1.000 -25.000 -11.785 11.223 -99.200 -91.000 PHE 100 1.000 -25.081 -10.436 1.907 -99.200 -91.000 TYR 106 0.840 -20.769 -8.100 1.633 -99.200 -91.000 PHE 114 1.000 -19.583 18.101 6.443 -99.200 -91.000 PHE 130 1.000 -20.353 -13.454 1.483 -99.200 -91.000 HIS 139 0.900 -20.680 -11.124 -9.751 -99.200 -91.000 TYR 143 0.840 -27.257 -2.338 -11.570 -99.200 -91.000 TYR 145 0.840 -31.166 -1.927 -2.432 -99.200 -91.000 HIS 148 0.900 -35.483 -3.220 1.488 -99.200 -91.000 TYR 151 0.840 -38.348 -0.414 11.409 -99.200 -91.000 PHE 165 1.000 -30.808 -1.665 7.320 -99.200 -91.000 HIS 169 0.900 -29.401 -7.518 -1.448 -99.200 -91.000 HIS 181 0.900 -28.152 -4.760 5.639 -99.200 -91.000 TYR 182 0.840 -28.435 -8.258 13.296 -99.200 -91.000 HIS 199 0.900 -35.404 8.236 14.544 -99.200 -91.000 TYR 200 0.840 -40.768 4.690 9.890 -99.200 -91.000 TYR 203 0.840 -32.087 4.722 3.749 -99.200 -91.000 HIS 217 0.900 -20.959 2.166 -14.724 -99.200 -91.000 PHE 223 1.000 -35.497 11.256 -4.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dquA1 ASP -2 HA -0.02 0.02 0.22 -0.75 4.63 4.09 3dquA1 ASP -2 HB2 -0.03 0.06 0.05 -0.04 2.71 2.75 3dquA1 ASP -2 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.67 3dquA1 PRO -1 HA -0.02 0.09 0.35 -0.51 4.44 4.35 3dquA1 PRO -1 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 3dquA1 PRO -1 HB3 -0.02 0.04 0.11 -0.04 2.02 2.12 3dquA1 PRO -1 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 3dquA1 PRO -1 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 3dquA1 PRO -1 HD2 -0.02 0.06 0.14 -0.04 3.68 3.82 3dquA1 PRO -1 HD3 -0.01 0.19 0.16 -0.04 3.65 3.94 3dquA1 MET 0 H -0.03 0.06 -0.32 -0.55 8.47 7.63 3dquA1 MET 0 HA -0.03 0.16 0.80 -0.75 4.52 4.70 3dquA1 MET 0 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 3dquA1 MET 0 HB3 -0.03 -0.04 0.06 -0.04 2.03 1.98 3dquA1 MET 0 HG2 -0.04 0.02 -0.10 -0.04 2.63 2.46 3dquA1 MET 0 HG3 -0.05 -0.01 -0.22 -0.04 2.56 2.24 3dquA1 MET 0 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.98 3dquA1 VAL 1 H -0.05 0.08 -0.01 -0.55 8.24 7.72 3dquA1 VAL 1 HA -0.06 0.02 0.42 -0.75 4.13 3.76 3dquA1 VAL 1 HB -0.05 -0.02 0.09 -0.04 2.12 2.10 3dquA1 VAL 1 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.87 3dquA1 VAL 1 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.70 3dquA1 SER 2 H -0.03 0.01 -1.05 -0.55 8.46 6.85 3dquA1 SER 2 HA -0.01 0.10 0.62 -0.75 4.49 4.44 3dquA1 SER 2 HB2 -0.02 0.06 -0.10 -0.04 3.95 3.85 3dquA1 SER 2 HB3 -0.02 0.08 -0.02 -0.04 3.93 3.92 3dquA1 LYS 3 H -0.02 0.33 0.05 -0.55 8.42 8.22 3dquA1 LYS 3 HA -0.03 0.03 0.37 -0.75 4.32 3.94 3dquA1 LYS 3 HB2 -0.03 0.03 0.22 -0.04 1.87 2.06 3dquA1 LYS 3 HB3 -0.02 0.09 0.29 -0.04 1.79 2.11 3dquA1 LYS 3 HG2 -0.03 0.13 -0.12 -0.04 1.46 1.40 3dquA1 LYS 3 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.36 3dquA1 LYS 3 HD2 -0.02 -0.06 0.09 -0.04 1.69 1.66 3dquA1 LYS 3 HD3 -0.02 0.06 0.11 -0.04 1.68 1.78 3dquA1 LYS 3 HE2 -0.03 0.03 0.09 -0.04 2.99 3.04 3dquA1 LYS 3 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.88 3dquA1 GLY 4 H -0.00 0.21 0.02 -0.55 8.43 8.12 3dquA1 GLY 4 HA2 0.08 0.08 0.42 -0.51 4.01 4.08 3dquA1 GLY 4 HA3 0.08 0.21 0.14 -0.51 4.01 3.93 3dquA1 GLU 5 H 0.03 0.10 -0.44 -0.55 8.60 7.75 3dquA1 GLU 5 HA 0.12 0.02 0.36 -0.75 4.29 4.04 3dquA1 GLU 5 HB2 0.00 0.15 0.02 -0.04 2.09 2.22 3dquA1 GLU 5 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 3dquA1 GLU 5 HG2 0.04 -0.08 -0.04 -0.04 2.34 2.22 3dquA1 GLU 5 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 3dquA1 GLU 6 H 0.01 0.61 -0.21 -0.55 8.60 8.47 3dquA1 GLU 6 HA 0.01 -0.05 0.32 -0.75 4.29 3.81 3dquA1 GLU 6 HB2 -0.02 0.39 0.24 -0.04 2.09 2.66 3dquA1 GLU 6 HB3 -0.05 -0.03 -0.06 -0.04 1.99 1.81 3dquA1 GLU 6 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.27 3dquA1 GLU 6 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 3dquA1 LEU 7 H -0.03 0.31 -0.59 -0.55 8.37 7.52 3dquA1 LEU 7 HA -0.28 -0.01 0.47 -0.75 4.35 3.78 3dquA1 LEU 7 HB2 -0.17 0.37 0.14 -0.04 1.64 1.93 3dquA1 LEU 7 HB3 -0.81 -0.07 0.04 -0.04 1.64 0.76 3dquA1 LEU 7 HG -0.23 0.14 0.03 -0.04 1.64 1.54 3dquA1 LEU 7 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 3dquA1 LEU 7 HD23 -0.68 -0.02 0.02 -0.04 0.89 0.16 3dquA1 PHE 8 H 0.15 0.65 -0.34 -0.55 8.34 8.24 3dquA1 PHE 8 HA 0.12 0.20 0.89 -0.75 4.62 5.07 3dquA1 PHE 8 HB2 0.01 0.10 0.08 -0.04 3.15 3.30 3dquA1 PHE 8 HB3 0.05 -0.15 0.15 -0.04 3.06 3.07 3dquA1 PHE 8 HD2 -0.06 0.15 -0.03 -0.04 7.28 7.30 3dquA1 PHE 8 HE2 -0.42 -0.04 -0.10 -0.04 7.38 6.78 3dquA1 PHE 8 HZ -0.08 -0.07 -0.15 -0.04 7.32 6.98 3dquA1 THR 9 H 0.07 0.30 -0.16 -0.55 8.28 7.93 3dquA1 THR 9 HA 0.09 0.01 0.19 -0.75 4.39 3.93 3dquA1 THR 9 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 3dquA1 THR 9 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 3dquA1 GLY 10 H 0.10 0.11 -0.38 -0.55 8.43 7.72 3dquA1 GLY 10 HA2 0.12 0.13 0.80 -0.51 4.01 4.54 3dquA1 GLY 10 HA3 0.08 -0.02 0.32 -0.51 4.01 3.88 3dquA1 VAL 11 H 0.08 0.07 0.15 -0.55 8.24 7.99 3dquA1 VAL 11 HA 0.11 0.27 0.70 -0.75 4.13 4.45 3dquA1 VAL 11 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 3dquA1 VAL 11 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 3dquA1 VAL 11 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.94 3dquA1 VAL 12 H 0.09 0.56 0.42 -0.55 8.24 8.77 3dquA1 VAL 12 HA 0.11 0.20 0.85 -0.75 4.13 4.54 3dquA1 VAL 12 HB 0.54 -0.09 0.18 -0.04 2.12 2.70 3dquA1 VAL 12 HG13 0.28 0.07 0.00 -0.04 0.97 1.29 3dquA1 VAL 12 HG23 0.17 0.05 -0.07 -0.04 0.95 1.05 3dquA1 PRO 13 HA -0.03 0.18 0.75 -0.51 4.44 4.83 3dquA1 PRO 13 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 3dquA1 PRO 13 HB3 -0.01 -0.00 0.17 -0.04 2.02 2.14 3dquA1 PRO 13 HG2 0.05 -0.00 -0.02 -0.04 2.03 2.01 3dquA1 PRO 13 HG3 0.02 -0.02 0.09 -0.04 2.03 2.08 3dquA1 PRO 13 HD2 0.10 0.35 0.39 -0.04 3.68 4.48 3dquA1 PRO 13 HD3 0.05 0.15 0.30 -0.04 3.65 4.11 3dquA1 ILE 14 H -0.06 0.58 0.39 -0.55 8.25 8.62 3dquA1 ILE 14 HA 0.01 0.40 1.02 -0.75 4.18 4.85 3dquA1 ILE 14 HB -0.11 -0.15 -0.23 -0.04 1.89 1.36 3dquA1 ILE 14 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 3dquA1 ILE 14 HG13 -0.19 0.06 -0.26 -0.04 1.21 0.78 3dquA1 ILE 14 HG23 0.03 0.02 -0.22 -0.04 0.93 0.71 3dquA1 ILE 14 HD13 -0.62 -0.01 -0.28 -0.04 0.88 -0.07 3dquA1 LEU 15 H -0.00 0.66 0.35 -0.55 8.37 8.83 3dquA1 LEU 15 HA -0.03 0.26 0.99 -0.75 4.35 4.81 3dquA1 LEU 15 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.53 3dquA1 LEU 15 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3dquA1 LEU 15 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 3dquA1 LEU 15 HD13 -0.02 0.05 0.13 -0.04 0.93 1.05 3dquA1 LEU 15 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 3dquA1 VAL 16 H 0.00 0.74 0.37 -0.55 8.24 8.81 3dquA1 VAL 16 HA 0.11 0.31 1.16 -0.75 4.13 4.95 3dquA1 VAL 16 HB 0.20 -0.17 0.04 -0.04 2.12 2.15 3dquA1 VAL 16 HG13 0.36 0.02 -0.14 -0.04 0.97 1.17 3dquA1 VAL 16 HG23 0.18 0.01 -0.26 -0.04 0.95 0.83 3dquA1 GLU 17 H 0.12 0.74 0.43 -0.55 8.60 9.33 3dquA1 GLU 17 HA 0.11 0.22 1.07 -0.75 4.29 4.94 3dquA1 GLU 17 HB2 0.06 -0.06 0.15 -0.04 2.09 2.20 3dquA1 GLU 17 HB3 0.05 -0.01 0.10 -0.04 1.99 2.09 3dquA1 GLU 17 HG2 0.05 -0.07 -0.42 -0.04 2.34 1.86 3dquA1 GLU 17 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.26 3dquA1 LEU 18 H 0.14 0.64 0.36 -0.55 8.37 8.96 3dquA1 LEU 18 HA 0.07 0.29 1.02 -0.75 4.35 4.97 3dquA1 LEU 18 HB2 0.34 0.06 -0.19 -0.04 1.64 1.80 3dquA1 LEU 18 HB3 0.32 -0.11 0.05 -0.04 1.64 1.86 3dquA1 LEU 18 HG -0.04 0.13 -0.18 -0.04 1.64 1.51 3dquA1 LEU 18 HD13 -0.11 -0.00 -0.25 -0.04 0.93 0.53 3dquA1 LEU 18 HD23 -0.12 -0.04 -0.47 -0.04 0.89 0.22 3dquA1 ASP 19 H -0.04 0.70 0.38 -0.55 8.40 8.89 3dquA1 ASP 19 HA -0.15 0.15 0.98 -0.75 4.63 4.85 3dquA1 ASP 19 HB2 -0.06 0.05 0.30 -0.04 2.71 2.96 3dquA1 ASP 19 HB3 -0.10 0.00 0.10 -0.04 2.70 2.66 3dquA1 GLY 20 H -0.55 0.77 0.35 -0.55 8.43 8.45 3dquA1 GLY 20 HA2 -0.48 0.26 0.97 -0.51 4.01 4.25 3dquA1 GLY 20 HA3 -1.62 -0.05 0.20 -0.51 4.01 2.04 3dquA1 ASP 21 H -0.22 0.40 0.13 -0.55 8.40 8.16 3dquA1 ASP 21 HA -0.01 0.26 0.52 -0.75 4.63 4.64 3dquA1 ASP 21 HB2 -0.08 0.10 -0.05 -0.04 2.71 2.64 3dquA1 ASP 21 HB3 -0.06 0.02 0.13 -0.04 2.70 2.75 3dquA1 VAL 22 H 0.21 0.76 0.09 -0.55 8.24 8.76 3dquA1 VAL 22 HA 0.11 0.18 1.04 -0.75 4.13 4.70 3dquA1 VAL 22 HB 0.00 0.10 0.06 -0.04 2.12 2.25 3dquA1 VAL 22 HG13 -0.35 -0.01 -0.20 -0.04 0.97 0.37 3dquA1 VAL 22 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 3dquA1 ASN 23 H 0.16 0.69 0.19 -0.55 8.53 9.02 3dquA1 ASN 23 HA 0.11 0.00 0.38 -0.75 4.76 4.50 3dquA1 ASN 23 HB2 0.25 0.17 -0.16 -0.04 2.88 3.11 3dquA1 ASN 23 HB3 0.16 0.06 0.25 -0.04 2.79 3.22 3dquA1 ASN 23 HD21 0.15 0.20 0.08 -0.04 7.03 7.42 3dquA1 ASN 23 HD22 0.14 0.05 0.02 -0.04 7.74 7.91 3dquA1 GLY 24 H 0.05 0.10 -0.33 -0.55 8.43 7.70 3dquA1 GLY 24 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 3dquA1 GLY 24 HA3 -0.07 0.10 0.34 -0.51 4.01 3.87 3dquA1 HIS 25 H 0.10 0.47 -0.68 -0.55 8.41 7.76 3dquA1 HIS 25 HA 0.03 0.12 0.79 -0.75 4.63 4.81 3dquA1 HIS 25 HB2 0.01 -0.03 0.16 -0.04 3.26 3.35 3dquA1 HIS 25 HB3 0.01 0.04 0.02 -0.04 3.20 3.22 3dquA1 HIS 25 HD2 -0.01 0.10 0.09 -0.04 6.97 7.11 3dquA1 HIS 25 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 3dquA1 LYS 26 H 0.08 0.18 0.18 -0.55 8.42 8.31 3dquA1 LYS 26 HA 0.04 0.24 0.73 -0.75 4.32 4.57 3dquA1 LYS 26 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 3dquA1 LYS 26 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 3dquA1 LYS 26 HG2 -0.03 0.03 0.00 -0.04 1.46 1.41 3dquA1 LYS 26 HG3 0.00 0.02 -0.17 -0.04 1.46 1.27 3dquA1 LYS 26 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 3dquA1 LYS 26 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3dquA1 LYS 26 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 3dquA1 LYS 26 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 3dquA1 PHE 27 H -0.27 0.66 0.36 -0.55 8.34 8.54 3dquA1 PHE 27 HA -0.01 0.07 0.46 -0.75 4.62 4.40 3dquA1 PHE 27 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 3dquA1 PHE 27 HB3 -0.05 0.21 -0.10 -0.04 3.06 3.08 3dquA1 PHE 27 HD2 -0.07 0.08 -0.39 -0.04 7.28 6.85 3dquA1 PHE 27 HE2 -0.17 -0.02 -0.24 -0.04 7.38 6.91 3dquA1 PHE 27 HZ -0.34 -0.01 -0.22 -0.04 7.32 6.70 3dquA1 SER 28 H 0.14 0.15 0.22 -0.55 8.46 8.43 3dquA1 SER 28 HA -0.03 0.36 0.83 -0.75 4.49 4.90 3dquA1 SER 28 HB2 0.06 -0.09 0.09 -0.04 3.95 3.97 3dquA1 SER 28 HB3 0.05 0.07 0.11 -0.04 3.93 4.12 3dquA1 VAL 29 H 0.14 0.62 0.36 -0.55 8.24 8.82 3dquA1 VAL 29 HA 0.25 0.25 1.09 -0.75 4.13 4.96 3dquA1 VAL 29 HB 0.45 -0.04 -0.04 -0.04 2.12 2.45 3dquA1 VAL 29 HG13 0.32 0.02 -0.32 -0.04 0.97 0.95 3dquA1 VAL 29 HG23 0.42 -0.02 -0.28 -0.04 0.95 1.03 3dquA1 SER 30 H 0.17 0.50 0.39 -0.55 8.46 8.97 3dquA1 SER 30 HA 0.10 0.31 1.10 -0.75 4.49 5.25 3dquA1 SER 30 HB2 0.05 -0.05 0.16 -0.04 3.95 4.07 3dquA1 SER 30 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 3dquA1 GLY 31 H 0.04 0.77 0.47 -0.55 8.43 9.16 3dquA1 GLY 31 HA2 -0.31 0.36 1.20 -0.51 4.01 4.76 3dquA1 GLY 31 HA3 -0.38 -0.03 0.28 -0.51 4.01 3.37 3dquA1 GLU 32 H -0.38 0.54 0.43 -0.55 8.60 8.64 3dquA1 GLU 32 HA -0.14 0.35 0.99 -0.75 4.29 4.74 3dquA1 GLU 32 HB2 -0.14 -0.06 0.09 -0.04 2.09 1.94 3dquA1 GLU 32 HB3 -0.10 0.03 0.17 -0.04 1.99 2.05 3dquA1 GLU 32 HG2 -0.07 0.12 0.07 -0.04 2.34 2.41 3dquA1 GLU 32 HG3 -0.09 -0.09 -0.36 -0.04 2.34 1.75 3dquA1 GLY 33 H -0.12 0.53 0.42 -0.55 8.43 8.72 3dquA1 GLY 33 HA2 -0.14 -0.04 0.42 -0.51 4.01 3.74 3dquA1 GLY 33 HA3 -0.18 0.35 0.92 -0.51 4.01 4.58 3dquA1 GLU 34 H -0.18 0.59 0.41 -0.55 8.60 8.88 3dquA1 GLU 34 HA -0.16 0.29 0.92 -0.75 4.29 4.59 3dquA1 GLU 34 HB2 -0.07 0.03 -0.07 -0.04 2.09 1.94 3dquA1 GLU 34 HB3 -0.08 0.01 -0.33 -0.04 1.99 1.56 3dquA1 GLU 34 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 3dquA1 GLU 34 HG3 -0.09 0.01 -0.23 -0.04 2.34 1.99 3dquA1 GLY 35 H -0.30 0.67 0.39 -0.55 8.43 8.63 3dquA1 GLY 35 HA2 -0.40 0.32 1.08 -0.51 4.01 4.50 3dquA1 GLY 35 HA3 -1.47 0.02 0.37 -0.51 4.01 2.42 3dquA1 ASP 36 H -0.00 0.79 0.18 -0.55 8.40 8.82 3dquA1 ASP 36 HA 0.23 0.35 0.90 -0.75 4.63 5.35 3dquA1 ASP 36 HB2 0.09 -0.01 -0.17 -0.04 2.71 2.58 3dquA1 ASP 36 HB3 0.18 -0.06 0.19 -0.04 2.70 2.96 3dquA1 ALA 37 H 0.41 0.39 0.09 -0.55 8.40 8.74 3dquA1 ALA 37 HA 0.21 0.23 0.28 -0.75 4.34 4.29 3dquA1 ALA 37 HB3 0.13 0.08 0.04 -0.04 1.41 1.62 3dquA1 THR 38 H 0.10 0.20 -0.21 -0.55 8.28 7.82 3dquA1 THR 38 HA -0.13 0.07 0.42 -0.75 4.39 3.99 3dquA1 THR 38 HB -0.33 -0.05 0.02 -0.04 4.32 3.92 3dquA1 THR 38 HG23 -0.62 -0.02 -0.03 -0.04 1.22 0.51 3dquA1 TYR 39 H 0.13 0.25 -0.25 -0.55 8.29 7.87 3dquA1 TYR 39 HA 0.08 0.14 0.73 -0.75 4.56 4.75 3dquA1 TYR 39 HB2 0.11 0.04 0.05 -0.04 3.06 3.22 3dquA1 TYR 39 HB3 0.13 -0.03 0.11 -0.04 2.98 3.15 3dquA1 TYR 39 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 3dquA1 TYR 39 HE2 0.04 0.00 -0.04 -0.04 6.85 6.82 3dquA1 GLY 40 H 0.11 0.23 -0.19 -0.55 8.43 8.03 3dquA1 GLY 40 HA2 0.07 0.36 0.41 -0.51 4.01 4.35 3dquA1 GLY 40 HA3 0.08 0.02 0.55 -0.51 4.01 4.15 3dquA1 LYS 41 H 0.11 0.40 -0.06 -0.55 8.42 8.32 3dquA1 LYS 41 HA -0.40 0.30 0.77 -0.75 4.32 4.23 3dquA1 LYS 41 HB2 0.15 0.05 -0.11 -0.04 1.87 1.92 3dquA1 LYS 41 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 3dquA1 LYS 41 HG2 -0.16 -0.06 -0.25 -0.04 1.46 0.95 3dquA1 LYS 41 HG3 -0.58 0.08 -0.02 -0.04 1.46 0.90 3dquA1 LYS 41 HD2 0.28 0.01 -0.06 -0.04 1.69 1.88 3dquA1 LYS 41 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.63 3dquA1 LYS 41 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.80 3dquA1 LYS 41 HE3 -0.07 0.02 -0.11 -0.04 2.99 2.79 3dquA1 LEU 42 H -0.36 0.68 0.40 -0.55 8.37 8.55 3dquA1 LEU 42 HA -0.25 0.26 1.06 -0.75 4.35 4.66 3dquA1 LEU 42 HB2 -0.12 -0.05 0.04 -0.04 1.64 1.46 3dquA1 LEU 42 HB3 -0.14 -0.00 -0.14 -0.04 1.64 1.32 3dquA1 LEU 42 HG -0.32 -0.01 -0.12 -0.04 1.64 1.14 3dquA1 LEU 42 HD13 -0.02 -0.07 -0.65 -0.04 0.93 0.14 3dquA1 LEU 42 HD23 0.07 0.02 -0.24 -0.04 0.89 0.70 3dquA1 THR 43 H -0.19 0.65 0.34 -0.55 8.28 8.53 3dquA1 THR 43 HA -0.13 0.23 1.07 -0.75 4.39 4.80 3dquA1 THR 43 HB -0.12 -0.07 0.18 -0.04 4.32 4.27 3dquA1 THR 43 HG23 -0.09 -0.01 -0.01 -0.04 1.22 1.07 3dquA1 LEU 44 H -0.12 0.69 0.37 -0.55 8.37 8.76 3dquA1 LEU 44 HA -0.27 0.27 1.12 -0.75 4.35 4.71 3dquA1 LEU 44 HB2 -0.08 -0.02 -0.06 -0.04 1.64 1.44 3dquA1 LEU 44 HB3 -0.76 -0.01 -0.18 -0.04 1.64 0.65 3dquA1 LEU 44 HG -0.16 -0.03 -0.76 -0.04 1.64 0.65 3dquA1 LEU 44 HD13 0.10 0.01 -0.30 -0.04 0.93 0.71 3dquA1 LEU 44 HD23 -0.20 0.01 -0.39 -0.04 0.89 0.26 3dquA1 LYS 45 H -0.40 0.71 0.44 -0.55 8.42 8.61 3dquA1 LYS 45 HA -0.28 0.27 1.08 -0.75 4.32 4.63 3dquA1 LYS 45 HB2 -0.15 -0.03 0.01 -0.04 1.87 1.66 3dquA1 LYS 45 HB3 -0.19 0.00 0.15 -0.04 1.79 1.71 3dquA1 LYS 45 HG2 -0.13 0.06 -0.28 -0.04 1.46 1.06 3dquA1 LYS 45 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.25 3dquA1 LYS 45 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.46 3dquA1 LYS 45 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.46 3dquA1 LYS 45 HE2 -0.15 0.04 -0.14 -0.04 2.99 2.70 3dquA1 LYS 45 HE3 -0.24 -0.04 -0.08 -0.04 2.99 2.59 3dquA1 PHE 46 H -0.15 0.76 0.40 -0.55 8.34 8.80 3dquA1 PHE 46 HA -0.15 0.30 1.05 -0.75 4.62 5.07 3dquA1 PHE 46 HB2 -0.53 -0.07 0.08 -0.04 3.15 2.59 3dquA1 PHE 46 HB3 -0.20 -0.00 -0.12 -0.04 3.06 2.70 3dquA1 PHE 46 HD2 -0.42 0.05 -0.22 -0.04 7.28 6.65 3dquA1 PHE 46 HE2 -0.18 0.03 -0.20 -0.04 7.38 6.99 3dquA1 PHE 46 HZ -0.04 0.09 -0.21 -0.04 7.32 7.12 3dquA1 ILE 47 H 0.14 0.70 0.40 -0.55 8.25 8.94 3dquA1 ILE 47 HA 0.23 0.25 1.00 -0.75 4.18 4.91 3dquA1 ILE 47 HB 0.08 -0.02 0.12 -0.04 1.89 2.02 3dquA1 ILE 47 HG12 0.01 0.02 -0.12 -0.04 1.49 1.36 3dquA1 ILE 47 HG13 -0.01 -0.10 -0.60 -0.04 1.21 0.46 3dquA1 ILE 47 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.80 3dquA1 ILE 47 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.71 3dquA1 CYS 48 H 0.52 0.71 0.29 -0.55 8.50 9.46 3dquA1 CYS 48 HA 0.29 0.17 1.05 -0.75 4.58 5.34 3dquA1 CYS 48 HB2 0.23 -0.06 0.10 -0.04 2.97 3.19 3dquA1 CYS 48 HB3 0.23 0.17 0.29 -0.04 2.97 3.62 3dquA1 THR 49 H 0.16 0.44 0.25 -0.55 8.28 8.57 3dquA1 THR 49 HA 0.09 0.14 0.56 -0.75 4.39 4.42 3dquA1 THR 49 HB 0.06 0.00 0.12 -0.04 4.32 4.47 3dquA1 THR 49 HG23 0.09 0.03 -0.01 -0.04 1.22 1.28 3dquA1 THR 50 H 0.12 0.13 -0.10 -0.55 8.28 7.88 3dquA1 THR 50 HA 0.06 0.23 0.83 -0.75 4.39 4.76 3dquA1 THR 50 HB 0.07 0.09 0.16 -0.04 4.32 4.60 3dquA1 THR 50 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 3dquA1 GLY 51 H 0.08 0.20 -0.35 -0.55 8.43 7.82 3dquA1 GLY 51 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 3dquA1 GLY 51 HA3 0.04 0.14 0.80 -0.51 4.01 4.48 3dquA1 LYS 52 H 0.02 0.17 0.09 -0.55 8.42 8.14 3dquA1 LYS 52 HA 0.01 0.02 0.53 -0.75 4.32 4.12 3dquA1 LYS 52 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3dquA1 LYS 52 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 3dquA1 LYS 52 HG2 -0.09 0.17 -0.25 -0.04 1.46 1.24 3dquA1 LYS 52 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 3dquA1 LYS 52 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 3dquA1 LYS 52 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 3dquA1 LYS 52 HE2 -0.13 0.04 -0.05 -0.04 2.99 2.81 3dquA1 LYS 52 HE3 -0.21 0.02 -0.03 -0.04 2.99 2.73 3dquA1 LEU 53 H -0.10 0.09 0.16 -0.55 8.37 7.97 3dquA1 LEU 53 HA -0.38 0.10 0.52 -0.75 4.35 3.84 3dquA1 LEU 53 HB2 -0.60 -0.03 0.08 -0.04 1.64 1.06 3dquA1 LEU 53 HB3 -0.62 0.05 0.13 -0.04 1.64 1.16 3dquA1 LEU 53 HG -0.87 -0.09 -0.15 -0.04 1.64 0.49 3dquA1 LEU 53 HD13 -0.68 0.00 -0.13 -0.04 0.93 0.08 3dquA1 LEU 53 HD23 -2.08 0.01 -0.22 -0.04 0.89 -1.44 3dquA1 PRO 54 HA -0.11 0.15 0.35 -0.51 4.44 4.33 3dquA1 PRO 54 HB2 -0.38 -0.02 0.06 -0.04 2.28 1.90 3dquA1 PRO 54 HB3 -0.15 0.04 0.02 -0.04 2.02 1.88 3dquA1 PRO 54 HG2 -0.58 -0.05 -0.15 -0.04 2.03 1.21 3dquA1 PRO 54 HG3 -0.04 0.07 -0.21 -0.04 2.03 1.81 3dquA1 PRO 54 HD2 -1.29 -0.02 0.05 -0.04 3.68 2.38 3dquA1 PRO 54 HD3 -0.27 0.31 0.14 -0.04 3.65 3.79 3dquA1 VAL 55 H -0.57 0.10 -0.63 -0.55 8.24 6.59 3dquA1 VAL 55 HA -0.63 0.24 0.57 -0.75 4.13 3.56 3dquA1 VAL 55 HB -0.37 -0.01 -0.07 -0.04 2.12 1.63 3dquA1 VAL 55 HG13 -0.46 -0.02 -0.31 -0.04 0.97 0.14 3dquA1 VAL 55 HG23 -0.55 -0.00 -0.32 -0.04 0.95 0.04 3dquA1 PRO 56 HA 0.01 0.13 0.65 -0.51 4.44 4.73 3dquA1 PRO 56 HB2 -0.07 -0.11 0.03 -0.04 2.28 2.08 3dquA1 PRO 56 HB3 0.05 0.15 0.08 -0.04 2.02 2.26 3dquA1 PRO 56 HG2 -0.18 -0.00 0.16 -0.04 2.03 1.97 3dquA1 PRO 56 HG3 -0.17 0.07 0.14 -0.04 2.03 2.04 3dquA1 PRO 56 HD2 -0.34 -0.04 0.15 -0.04 3.68 3.41 3dquA1 PRO 56 HD3 -0.54 0.49 0.19 -0.04 3.65 3.75 3dquA1 TRP 57 H 0.22 0.21 0.10 -0.55 7.97 7.96 3dquA1 TRP 57 HA 0.10 0.04 0.25 -0.75 4.62 4.25 3dquA1 TRP 57 HB2 0.34 0.03 0.07 -0.04 3.23 3.63 3dquA1 TRP 57 HB3 0.22 0.00 -0.13 -0.04 3.23 3.28 3dquA1 TRP 57 HD1 0.05 0.01 0.04 -0.04 7.22 7.29 3dquA1 TRP 57 HE1 0.00 -0.09 -0.04 -0.04 10.20 10.03 3dquA1 TRP 57 HE3 0.24 -0.04 -0.15 -0.04 7.59 7.61 3dquA1 TRP 57 HZ2 0.10 0.08 -0.46 -0.04 7.44 7.12 3dquA1 TRP 57 HZ3 0.13 0.00 -0.22 -0.04 7.13 6.99 3dquA1 TRP 57 HH2 0.16 -0.03 -0.42 -0.04 7.19 6.86 3dquA1 PRO 58 HA 0.29 0.05 0.34 -0.51 4.44 4.61 3dquA1 PRO 58 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 3dquA1 PRO 58 HB3 0.27 0.16 0.13 -0.04 2.02 2.53 3dquA1 PRO 58 HG2 0.17 0.28 -0.02 -0.04 2.03 2.41 3dquA1 PRO 58 HG3 0.06 0.00 0.05 -0.04 2.03 2.10 3dquA1 PRO 58 HD2 0.22 0.01 -0.13 -0.04 3.68 3.73 3dquA1 PRO 58 HD3 0.49 0.08 0.02 -0.04 3.65 4.20 3dquA1 THR 59 H 0.00 0.44 -0.58 -0.55 8.28 7.60 3dquA1 THR 59 HA 0.04 0.03 0.15 -0.75 4.39 3.86 3dquA1 THR 59 HB 0.15 -0.07 -0.06 -0.04 4.32 4.30 3dquA1 THR 59 HG23 -0.30 -0.03 -0.06 -0.04 1.22 0.79 3dquA1 LEU 60 H 0.11 0.47 -0.46 -0.55 8.37 7.94 3dquA1 LEU 60 HA -0.08 0.09 0.63 -0.75 4.35 4.23 3dquA1 LEU 60 HB2 -0.01 0.14 -0.14 -0.04 1.64 1.59 3dquA1 LEU 60 HB3 -1.13 -0.06 -0.09 -0.04 1.64 0.32 3dquA1 LEU 60 HG -0.13 0.06 -0.27 -0.04 1.64 1.25 3dquA1 LEU 60 HD13 -0.19 -0.01 -0.23 -0.04 0.93 0.46 3dquA1 LEU 60 HD23 -0.26 0.01 -0.24 -0.04 0.89 0.36 3dquA1 VAL 61 H 0.18 0.40 -0.27 -0.55 8.24 8.00 3dquA1 VAL 61 HA 0.10 0.04 0.26 -0.75 4.13 3.78 3dquA1 VAL 61 HB 0.04 0.08 0.03 -0.04 2.12 2.23 3dquA1 VAL 61 HG13 -0.44 0.00 -0.28 -0.04 0.97 0.20 3dquA1 VAL 61 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 3dquA1 THR 62 H 0.20 0.14 -0.31 -0.55 8.28 7.76 3dquA1 THR 62 HA 0.02 0.12 0.16 -0.75 4.39 3.94 3dquA1 THR 62 HB 0.23 0.03 -0.15 -0.04 4.32 4.39 3dquA1 THR 62 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 3dquA1 THR 63 H -0.00 0.09 -0.67 -0.55 8.28 7.15 3dquA1 THR 63 HA 0.06 0.07 0.20 -0.75 4.39 3.96 3dquA1 THR 63 HB -0.33 0.08 -0.05 -0.04 4.32 3.98 3dquA1 THR 63 HG23 -0.11 -0.01 -0.29 -0.04 1.22 0.78 3dquA1 PHE 64 H -0.18 0.52 -0.23 -0.55 8.34 7.90 3dquA1 PHE 64 HA 0.05 0.06 0.21 -0.75 4.62 4.18 3dquA1 PHE 64 HB2 -0.27 0.09 -0.08 -0.04 3.15 2.85 3dquA1 PHE 64 HB3 -0.17 -0.05 -0.11 -0.04 3.06 2.68 3dquA1 PHE 64 HD2 -0.26 0.02 -0.28 -0.04 7.28 6.72 3dquA1 PHE 64 HE2 0.19 -0.04 -0.23 -0.04 7.38 7.26 3dquA1 PHE 64 HZ 0.17 -0.05 -0.22 -0.04 7.32 7.18 3dquA1 LEU 68 HA 0.20 -0.05 0.14 -0.75 4.35 3.88 3dquA1 LEU 68 HB2 0.24 -0.01 -0.22 -0.04 1.64 1.61 3dquA1 LEU 68 HB3 0.48 -0.08 -0.06 -0.04 1.64 1.94 3dquA1 LEU 68 HG 0.21 0.24 0.48 -0.04 1.64 2.52 3dquA1 LEU 68 HD13 0.14 -0.02 -0.28 -0.04 0.93 0.72 3dquA1 LEU 68 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 3dquA1 MET 69 H 0.02 0.19 -0.01 -0.55 8.47 8.12 3dquA1 MET 69 HA -0.14 0.10 -0.03 -0.75 4.52 3.70 3dquA1 MET 69 HB2 -1.20 0.01 -0.04 -0.04 2.15 0.88 3dquA1 MET 69 HB3 -1.39 -0.04 -0.03 -0.04 2.03 0.53 3dquA1 MET 69 HG2 0.02 0.00 -0.15 -0.04 2.63 2.46 3dquA1 MET 69 HG3 -0.06 0.12 -0.09 -0.04 2.56 2.49 3dquA1 MET 69 HE3 -0.05 0.01 -0.17 -0.04 2.10 1.86 3dquA1 CYS 70 H 0.01 0.12 -0.46 -0.55 8.50 7.61 3dquA1 CYS 70 HA -0.13 -0.04 0.36 -0.75 4.58 4.01 3dquA1 CYS 70 HB2 -0.75 0.06 -0.16 -0.04 2.97 2.07 3dquA1 CYS 70 HB3 0.15 0.01 -0.23 -0.04 2.97 2.86 3dquA1 PHE 71 H -0.01 0.62 -0.32 -0.55 8.34 8.08 3dquA1 PHE 71 HA -0.11 0.18 0.84 -0.75 4.62 4.78 3dquA1 PHE 71 HB2 -0.01 0.17 -0.10 -0.04 3.15 3.17 3dquA1 PHE 71 HB3 0.00 -0.09 -0.10 -0.04 3.06 2.84 3dquA1 PHE 71 HD2 0.11 0.01 -0.13 -0.04 7.28 7.23 3dquA1 PHE 71 HE2 0.21 0.05 -0.09 -0.04 7.38 7.51 3dquA1 PHE 71 HZ 0.17 0.05 -0.07 -0.04 7.32 7.42 3dquA1 ALA 72 H -0.04 0.30 -0.46 -0.55 8.40 7.65 3dquA1 ALA 72 HA -0.06 0.12 0.36 -0.75 4.34 4.00 3dquA1 ALA 72 HB3 -0.01 -0.04 -0.15 -0.04 1.41 1.16 3dquA1 ARG 73 H -0.04 0.67 0.39 -0.55 8.46 8.93 3dquA1 ARG 73 HA 0.04 0.28 0.81 -0.75 4.34 4.72 3dquA1 ARG 73 HB2 0.02 0.00 -0.08 -0.04 1.90 1.80 3dquA1 ARG 73 HB3 -0.02 -0.10 0.18 -0.04 1.80 1.82 3dquA1 ARG 73 HG2 -0.02 -0.17 -0.42 -0.04 1.67 1.02 3dquA1 ARG 73 HG3 -0.02 0.13 -0.01 -0.04 1.67 1.72 3dquA1 ARG 73 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 3dquA1 ARG 73 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 3dquA1 TYR 74 H 0.20 0.28 0.07 -0.55 8.29 8.28 3dquA1 TYR 74 HA -0.07 0.11 0.90 -0.75 4.56 4.75 3dquA1 TYR 74 HB2 -0.06 0.02 0.05 -0.04 3.06 3.03 3dquA1 TYR 74 HB3 -0.09 0.01 -0.23 -0.04 2.98 2.63 3dquA1 TYR 74 HD2 -0.07 0.14 -0.23 -0.04 7.15 6.95 3dquA1 TYR 74 HE2 -0.08 0.06 -0.16 -0.04 6.85 6.63 3dquA1 PRO 75 HA -0.00 0.09 0.47 -0.51 4.44 4.49 3dquA1 PRO 75 HB2 -0.27 -0.12 -0.05 -0.04 2.28 1.80 3dquA1 PRO 75 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 3dquA1 PRO 75 HG2 -0.13 -0.00 0.04 -0.04 2.03 1.89 3dquA1 PRO 75 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 3dquA1 PRO 75 HD2 -0.20 -0.01 0.13 -0.04 3.68 3.56 3dquA1 PRO 75 HD3 -0.18 0.35 0.24 -0.04 3.65 4.02 3dquA1 ASP 76 H 0.03 0.17 0.18 -0.55 8.40 8.23 3dquA1 ASP 76 HA 0.00 0.14 0.39 -0.75 4.63 4.41 3dquA1 ASP 76 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 3dquA1 ASP 76 HB3 0.05 -0.04 0.10 -0.04 2.70 2.77 3dquA1 HIS 77 H 0.15 0.07 -0.29 -0.55 8.41 7.79 3dquA1 HIS 77 HA 0.01 0.12 0.45 -0.75 4.63 4.46 3dquA1 HIS 77 HB2 0.02 0.03 0.13 -0.04 3.26 3.41 3dquA1 HIS 77 HB3 0.01 -0.05 0.07 -0.04 3.20 3.19 3dquA1 HIS 77 HD2 0.03 -0.03 -0.10 -0.04 6.97 6.83 3dquA1 HIS 77 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.64 3dquA1 MET 78 H -0.17 0.59 -0.61 -0.55 8.47 7.74 3dquA1 MET 78 HA 0.03 0.15 0.71 -0.75 4.52 4.65 3dquA1 MET 78 HB2 -0.21 0.10 -0.03 -0.04 2.15 1.96 3dquA1 MET 78 HB3 0.04 -0.05 0.03 -0.04 2.03 2.02 3dquA1 MET 78 HG2 -0.14 0.01 -0.05 -0.04 2.63 2.41 3dquA1 MET 78 HG3 -1.02 0.01 -0.26 -0.04 2.56 1.24 3dquA1 MET 78 HE3 -0.23 0.04 -0.10 -0.04 2.10 1.77 3dquA1 LYS 79 H -0.05 0.36 -0.12 -0.55 8.42 8.06 3dquA1 LYS 79 HA -0.10 0.06 0.36 -0.75 4.32 3.89 3dquA1 LYS 79 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 3dquA1 LYS 79 HB3 -0.07 -0.00 0.08 -0.04 1.79 1.75 3dquA1 LYS 79 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.33 3dquA1 LYS 79 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3dquA1 LYS 79 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.66 3dquA1 LYS 79 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 3dquA1 LYS 79 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3dquA1 LYS 79 HE3 0.01 0.08 -0.12 -0.04 2.99 2.91 3dquA1 GLN 80 H -0.20 0.15 -0.31 -0.55 8.47 7.57 3dquA1 GLN 80 HA -0.19 0.08 0.57 -0.75 4.36 4.07 3dquA1 GLN 80 HB2 -0.53 0.03 -0.07 -0.04 2.15 1.54 3dquA1 GLN 80 HB3 -0.25 0.00 0.09 -0.04 2.02 1.82 3dquA1 GLN 80 HG2 -0.13 -0.01 -0.02 -0.04 2.40 2.20 3dquA1 GLN 80 HG3 -0.14 0.02 -0.02 -0.04 2.39 2.21 3dquA1 GLN 80 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.88 3dquA1 GLN 80 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 3dquA1 HIS 81 H -0.22 0.53 -0.52 -0.55 8.41 7.66 3dquA1 HIS 81 HA -0.08 0.12 0.66 -0.75 4.63 4.58 3dquA1 HIS 81 HB2 -0.15 0.19 0.03 -0.04 3.26 3.28 3dquA1 HIS 81 HB3 -0.33 0.01 0.07 -0.04 3.20 2.91 3dquA1 HIS 81 HD2 -0.09 0.02 0.01 -0.04 6.97 6.87 3dquA1 HIS 81 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 3dquA1 ASP 82 H -0.29 0.31 -0.34 -0.55 8.40 7.53 3dquA1 ASP 82 HA -0.75 0.11 0.56 -0.75 4.63 3.80 3dquA1 ASP 82 HB2 -1.04 0.06 0.02 -0.04 2.71 1.71 3dquA1 ASP 82 HB3 -0.39 0.08 0.17 -0.04 2.70 2.52 3dquA1 PHE 83 H -0.10 0.37 -0.02 -0.55 8.34 8.03 3dquA1 PHE 83 HA -0.21 0.11 0.41 -0.75 4.62 4.18 3dquA1 PHE 83 HB2 -0.26 0.20 0.04 -0.04 3.15 3.09 3dquA1 PHE 83 HB3 -0.71 -0.08 0.03 -0.04 3.06 2.26 3dquA1 PHE 83 HD2 -0.67 0.10 -0.20 -0.04 7.28 6.46 3dquA1 PHE 83 HE2 -0.27 0.13 -0.08 -0.04 7.38 7.12 3dquA1 PHE 83 HZ -0.04 -0.05 -0.24 -0.04 7.32 6.94 3dquA1 PHE 84 H -0.29 0.10 -0.26 -0.55 8.34 7.33 3dquA1 PHE 84 HA -0.19 0.10 0.11 -0.75 4.62 3.89 3dquA1 PHE 84 HB2 -0.07 0.05 -0.13 -0.04 3.15 2.96 3dquA1 PHE 84 HB3 0.07 -0.04 -0.25 -0.04 3.06 2.79 3dquA1 PHE 84 HD2 -0.26 0.03 -0.14 -0.04 7.28 6.87 3dquA1 PHE 84 HE2 0.07 0.03 -0.13 -0.04 7.38 7.31 3dquA1 PHE 84 HZ 0.03 0.02 -0.15 -0.04 7.32 7.17 3dquA1 LYS 85 H -0.08 0.09 -0.21 -0.55 8.42 7.67 3dquA1 LYS 85 HA 0.03 0.12 0.50 -0.75 4.32 4.23 3dquA1 LYS 85 HB2 -0.14 0.01 -0.02 -0.04 1.87 1.68 3dquA1 LYS 85 HB3 0.02 -0.06 -0.26 -0.04 1.79 1.45 3dquA1 LYS 85 HG2 -1.04 0.06 -0.04 -0.04 1.46 0.41 3dquA1 LYS 85 HG3 -0.38 -0.07 0.01 -0.04 1.46 0.98 3dquA1 LYS 85 HD2 -0.15 -0.07 -0.04 -0.04 1.69 1.39 3dquA1 LYS 85 HD3 -0.06 0.02 -0.09 -0.04 1.68 1.52 3dquA1 LYS 85 HE2 -0.11 -0.06 -0.03 -0.04 2.99 2.75 3dquA1 LYS 85 HE3 -0.70 0.20 0.06 -0.04 2.99 2.51 3dquA1 SER 86 H -0.18 0.28 -0.37 -0.55 8.46 7.64 3dquA1 SER 86 HA -0.08 -0.04 0.28 -0.75 4.49 3.90 3dquA1 SER 86 HB2 -0.12 -0.04 0.10 -0.04 3.95 3.85 3dquA1 SER 86 HB3 -0.15 0.12 0.11 -0.04 3.93 3.96 3dquA1 ALA 87 H -0.26 0.35 -0.38 -0.55 8.40 7.56 3dquA1 ALA 87 HA -0.12 0.12 0.46 -0.75 4.34 4.04 3dquA1 ALA 87 HB3 -0.20 0.05 -0.03 -0.04 1.41 1.19 3dquA1 MET 88 H 0.07 0.53 -0.32 -0.55 8.47 8.21 3dquA1 MET 88 HA 0.14 -0.11 0.73 -0.75 4.52 4.53 3dquA1 MET 88 HB2 0.30 0.16 0.10 -0.04 2.15 2.67 3dquA1 MET 88 HB3 0.38 -0.05 0.08 -0.04 2.03 2.40 3dquA1 MET 88 HG2 0.27 0.15 -0.02 -0.04 2.63 2.99 3dquA1 MET 88 HG3 0.66 -0.01 -0.03 -0.04 2.56 3.14 3dquA1 MET 88 HE3 -0.06 0.06 -0.17 -0.04 2.10 1.89 3dquA1 PRO 89 HA 0.29 0.05 0.41 -0.51 4.44 4.69 3dquA1 PRO 89 HB2 0.06 0.04 0.02 -0.04 2.28 2.37 3dquA1 PRO 89 HB3 -0.15 0.07 0.11 -0.04 2.02 2.01 3dquA1 PRO 89 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 3dquA1 PRO 89 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 3dquA1 PRO 89 HD2 -0.02 0.12 0.33 -0.04 3.68 4.07 3dquA1 PRO 89 HD3 -0.07 0.11 0.17 -0.04 3.65 3.82 3dquA1 GLU 90 H 0.05 0.19 0.07 -0.55 8.60 8.36 3dquA1 GLU 90 HA 0.05 0.04 0.53 -0.75 4.29 4.16 3dquA1 GLU 90 HB2 0.03 0.11 0.19 -0.04 2.09 2.37 3dquA1 GLU 90 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 3dquA1 GLU 90 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 3dquA1 GLU 90 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 3dquA1 GLY 91 H 0.06 0.51 0.16 -0.55 8.43 8.62 3dquA1 GLY 91 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.74 3dquA1 GLY 91 HA3 -0.04 0.21 0.61 -0.51 4.01 4.28 3dquA1 TYR 92 H -0.32 0.55 0.39 -0.55 8.29 8.36 3dquA1 TYR 92 HA 0.10 0.10 0.83 -0.75 4.56 4.84 3dquA1 TYR 92 HB2 0.28 0.06 -0.07 -0.04 3.06 3.30 3dquA1 TYR 92 HB3 0.10 0.03 -0.22 -0.04 2.98 2.85 3dquA1 TYR 92 HD2 0.14 0.08 -0.40 -0.04 7.15 6.93 3dquA1 TYR 92 HE2 0.21 0.01 -0.15 -0.04 6.85 6.88 3dquA1 VAL 93 H 0.27 0.62 0.30 -0.55 8.24 8.88 3dquA1 VAL 93 HA 0.16 0.33 1.08 -0.75 4.13 4.94 3dquA1 VAL 93 HB 0.14 0.01 0.18 -0.04 2.12 2.41 3dquA1 VAL 93 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 3dquA1 VAL 93 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.98 3dquA1 GLN 94 H 0.20 0.63 0.31 -0.55 8.47 9.06 3dquA1 GLN 94 HA 0.22 0.28 1.09 -0.75 4.36 5.20 3dquA1 GLN 94 HB2 0.44 -0.03 -0.05 -0.04 2.15 2.46 3dquA1 GLN 94 HB3 0.22 -0.03 0.11 -0.04 2.02 2.27 3dquA1 GLN 94 HG2 0.17 -0.02 -0.27 -0.04 2.40 2.24 3dquA1 GLN 94 HG3 0.20 0.04 -0.04 -0.04 2.39 2.54 3dquA1 GLN 94 HE21 0.15 0.06 -0.15 -0.04 6.97 7.00 3dquA1 GLN 94 HE22 0.16 -0.01 -0.18 -0.04 7.69 7.62 3dquA1 GLU 95 H 0.11 0.71 0.36 -0.55 8.60 9.24 3dquA1 GLU 95 HA 0.07 0.32 1.04 -0.75 4.29 4.97 3dquA1 GLU 95 HB2 0.07 -0.03 0.14 -0.04 2.09 2.23 3dquA1 GLU 95 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 3dquA1 GLU 95 HG2 0.05 0.04 0.15 -0.04 2.34 2.53 3dquA1 GLU 95 HG3 0.08 -0.08 -0.25 -0.04 2.34 2.06 3dquA1 ARG 96 H 0.04 0.57 0.41 -0.55 8.46 8.92 3dquA1 ARG 96 HA 0.06 0.33 0.99 -0.75 4.34 4.96 3dquA1 ARG 96 HB2 0.03 -0.13 -0.10 -0.04 1.90 1.67 3dquA1 ARG 96 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.69 3dquA1 ARG 96 HG2 0.11 0.11 -0.14 -0.04 1.67 1.70 3dquA1 ARG 96 HG3 0.11 -0.01 -0.36 -0.04 1.67 1.37 3dquA1 ARG 96 HD2 0.18 -0.06 -0.25 -0.04 3.22 3.05 3dquA1 ARG 96 HD3 0.08 -0.02 -0.24 -0.04 3.22 3.00 3dquA1 THR 97 H 0.01 0.61 0.42 -0.55 8.28 8.77 3dquA1 THR 97 HA -0.19 0.28 0.83 -0.75 4.39 4.56 3dquA1 THR 97 HB -0.19 -0.04 0.17 -0.04 4.32 4.22 3dquA1 THR 97 HG23 -0.96 -0.01 -0.03 -0.04 1.22 0.18 3dquA1 ILE 98 H -0.27 0.77 0.31 -0.55 8.25 8.51 3dquA1 ILE 98 HA -0.40 0.35 1.04 -0.75 4.18 4.42 3dquA1 ILE 98 HB -0.26 -0.11 0.14 -0.04 1.89 1.62 3dquA1 ILE 98 HG12 -0.99 0.04 -0.13 -0.04 1.49 0.37 3dquA1 ILE 98 HG13 -0.24 -0.07 -0.46 -0.04 1.21 0.41 3dquA1 ILE 98 HG23 -1.05 -0.00 -0.30 -0.04 0.93 -0.46 3dquA1 ILE 98 HD13 0.00 0.01 -0.18 -0.04 0.88 0.66 3dquA1 PHE 99 H -0.04 0.73 0.27 -0.55 8.34 8.74 3dquA1 PHE 99 HA -0.14 0.17 0.87 -0.75 4.62 4.76 3dquA1 PHE 99 HB2 -0.06 -0.07 0.20 -0.04 3.15 3.18 3dquA1 PHE 99 HB3 -0.08 0.04 -0.05 -0.04 3.06 2.93 3dquA1 PHE 99 HD2 0.06 0.08 -0.04 -0.04 7.28 7.35 3dquA1 PHE 99 HE2 -0.29 0.01 -0.05 -0.04 7.38 7.01 3dquA1 PHE 99 HZ -0.22 0.01 -0.04 -0.04 7.32 7.03 3dquA1 PHE 100 H 0.07 0.65 0.28 -0.55 8.34 8.78 3dquA1 PHE 100 HA -0.01 0.23 0.88 -0.75 4.62 4.98 3dquA1 PHE 100 HB2 -0.10 0.05 0.08 -0.04 3.15 3.14 3dquA1 PHE 100 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 3dquA1 PHE 100 HD2 -0.03 0.11 -0.14 -0.04 7.28 7.18 3dquA1 PHE 100 HE2 -0.56 -0.01 -0.12 -0.04 7.38 6.65 3dquA1 PHE 100 HZ -0.37 0.12 -0.08 -0.04 7.32 6.95 3dquA1 LYS 101 H 0.04 0.49 0.27 -0.55 8.42 8.66 3dquA1 LYS 101 HA 0.02 -0.02 0.44 -0.75 4.32 4.00 3dquA1 LYS 101 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 3dquA1 LYS 101 HB3 0.04 -0.08 0.21 -0.04 1.79 1.92 3dquA1 LYS 101 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3dquA1 LYS 101 HG3 0.01 0.03 -0.18 -0.04 1.46 1.28 3dquA1 LYS 101 HD2 -0.01 -0.07 0.11 -0.04 1.69 1.68 3dquA1 LYS 101 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 3dquA1 LYS 101 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 3dquA1 LYS 101 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 3dquA1 ASP 102 H 0.00 0.11 0.23 -0.55 8.40 8.20 3dquA1 ASP 102 HA -0.01 0.01 0.39 -0.75 4.63 4.26 3dquA1 ASP 102 HB2 0.02 0.15 0.02 -0.04 2.71 2.86 3dquA1 ASP 102 HB3 0.00 -0.04 0.25 -0.04 2.70 2.88 3dquA1 ASP 103 H -0.00 0.61 -0.15 -0.55 8.40 8.30 3dquA1 ASP 103 HA -0.08 0.02 0.56 -0.75 4.63 4.38 3dquA1 ASP 103 HB2 0.02 0.11 -0.39 -0.04 2.71 2.41 3dquA1 ASP 103 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 3dquA1 GLY 104 H -0.75 -0.12 0.15 -0.55 8.43 7.16 3dquA1 GLY 104 HA2 -0.51 0.20 0.36 -0.51 4.01 3.55 3dquA1 GLY 104 HA3 -1.96 -0.05 0.16 -0.51 4.01 1.65 3dquA1 ASN 105 H -0.35 0.46 0.36 -0.55 8.53 8.45 3dquA1 ASN 105 HA 0.01 0.27 1.21 -0.75 4.76 5.49 3dquA1 ASN 105 HB2 -0.36 0.10 0.08 -0.04 2.88 2.65 3dquA1 ASN 105 HB3 -0.12 -0.02 -0.08 -0.04 2.79 2.53 3dquA1 ASN 105 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.89 3dquA1 ASN 105 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 3dquA1 TYR 106 H 0.10 0.55 0.39 -0.55 8.29 8.78 3dquA1 TYR 106 HA 0.13 0.21 0.95 -0.75 4.56 5.10 3dquA1 TYR 106 HB2 0.06 -0.03 0.08 -0.04 3.06 3.13 3dquA1 TYR 106 HB3 0.04 0.04 -0.13 -0.04 2.98 2.90 3dquA1 TYR 106 HD2 0.22 0.04 -0.12 -0.04 7.15 7.24 3dquA1 TYR 106 HE2 -0.30 0.04 -0.24 -0.04 6.85 6.31 3dquA1 LYS 107 H 0.09 0.77 0.39 -0.55 8.42 9.12 3dquA1 LYS 107 HA -0.03 0.30 1.09 -0.75 4.32 4.93 3dquA1 LYS 107 HB2 0.00 -0.03 0.22 -0.04 1.87 2.02 3dquA1 LYS 107 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 3dquA1 LYS 107 HG2 -0.11 0.04 0.10 -0.04 1.46 1.45 3dquA1 LYS 107 HG3 -0.06 -0.08 -0.22 -0.04 1.46 1.05 3dquA1 LYS 107 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.63 3dquA1 LYS 107 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 3dquA1 LYS 107 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 3dquA1 LYS 107 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 3dquA1 THR 108 H 0.01 0.62 0.35 -0.55 8.28 8.71 3dquA1 THR 108 HA -0.01 0.36 1.31 -0.75 4.39 5.30 3dquA1 THR 108 HB 0.01 0.09 -0.04 -0.04 4.32 4.34 3dquA1 THR 108 HG23 -0.00 -0.04 -0.29 -0.04 1.22 0.85 3dquA1 ARG 109 H 0.01 0.66 0.43 -0.55 8.46 9.00 3dquA1 ARG 109 HA 0.05 0.20 0.90 -0.75 4.34 4.74 3dquA1 ARG 109 HB2 0.02 -0.02 -0.01 -0.04 1.90 1.85 3dquA1 ARG 109 HB3 0.02 -0.05 0.17 -0.04 1.80 1.90 3dquA1 ARG 109 HG2 0.05 0.07 -0.09 -0.04 1.67 1.66 3dquA1 ARG 109 HG3 0.05 0.01 0.08 -0.04 1.67 1.76 3dquA1 ARG 109 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3dquA1 ARG 109 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3dquA1 ALA 110 H 0.08 0.60 0.35 -0.55 8.40 8.89 3dquA1 ALA 110 HA 0.05 0.37 1.26 -0.75 4.34 5.26 3dquA1 ALA 110 HB3 0.10 -0.02 -0.07 -0.04 1.41 1.38 3dquA1 GLU 111 H 0.04 0.60 0.40 -0.55 8.60 9.09 3dquA1 GLU 111 HA 0.03 0.25 1.06 -0.75 4.29 4.88 3dquA1 GLU 111 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 3dquA1 GLU 111 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 3dquA1 GLU 111 HG2 0.05 0.06 0.02 -0.04 2.34 2.42 3dquA1 GLU 111 HG3 0.04 -0.06 -0.19 -0.04 2.34 2.09 3dquA1 VAL 112 H -0.17 0.76 0.35 -0.55 8.24 8.63 3dquA1 VAL 112 HA -0.12 0.43 1.16 -0.75 4.13 4.86 3dquA1 VAL 112 HB -1.03 -0.07 0.13 -0.04 2.12 1.11 3dquA1 VAL 112 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.54 3dquA1 VAL 112 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 3dquA1 LYS 113 H -0.13 0.67 0.38 -0.55 8.42 8.79 3dquA1 LYS 113 HA -0.10 0.03 0.64 -0.75 4.32 4.14 3dquA1 LYS 113 HB2 0.02 0.17 0.01 -0.04 1.87 2.02 3dquA1 LYS 113 HB3 -0.04 0.01 -0.37 -0.04 1.79 1.35 3dquA1 LYS 113 HG2 -0.03 -0.06 -0.17 -0.04 1.46 1.16 3dquA1 LYS 113 HG3 0.00 0.10 -0.34 -0.04 1.46 1.18 3dquA1 LYS 113 HD2 0.02 0.16 -0.00 -0.04 1.69 1.82 3dquA1 LYS 113 HD3 0.00 -0.07 -0.11 -0.04 1.68 1.46 3dquA1 LYS 113 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 3dquA1 LYS 113 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 3dquA1 PHE 114 H 0.18 0.38 0.24 -0.55 8.34 8.58 3dquA1 PHE 114 HA -0.01 0.19 0.88 -0.75 4.62 4.92 3dquA1 PHE 114 HB2 -0.04 -0.05 0.17 -0.04 3.15 3.19 3dquA1 PHE 114 HB3 -0.04 0.19 -0.06 -0.04 3.06 3.10 3dquA1 PHE 114 HD2 -0.06 -0.01 -0.18 -0.04 7.28 6.99 3dquA1 PHE 114 HE2 -0.20 0.04 -0.09 -0.04 7.38 7.09 3dquA1 PHE 114 HZ -1.13 0.06 -0.10 -0.04 7.32 6.11 3dquA1 GLU 115 H 0.07 0.76 0.21 -0.55 8.60 9.09 3dquA1 GLU 115 HA 0.06 0.07 0.66 -0.75 4.29 4.33 3dquA1 GLU 115 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 3dquA1 GLU 115 HB3 0.03 -0.06 0.04 -0.04 1.99 1.97 3dquA1 GLU 115 HG2 0.01 0.06 -0.38 -0.04 2.34 2.00 3dquA1 GLU 115 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 3dquA1 GLY 116 H 0.06 0.16 -0.01 -0.55 8.43 8.10 3dquA1 GLY 116 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 3dquA1 GLY 116 HA3 0.04 0.01 0.65 -0.51 4.01 4.20 3dquA1 ASP 117 H 0.05 0.11 0.21 -0.55 8.40 8.22 3dquA1 ASP 117 HA 0.04 0.13 0.42 -0.75 4.63 4.47 3dquA1 ASP 117 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 3dquA1 ASP 117 HB3 0.04 0.05 0.10 -0.04 2.70 2.84 3dquA1 THR 118 H 0.11 0.30 -0.21 -0.55 8.28 7.94 3dquA1 THR 118 HA 0.08 0.26 0.78 -0.75 4.39 4.76 3dquA1 THR 118 HB 0.04 0.07 0.10 -0.04 4.32 4.49 3dquA1 THR 118 HG23 0.00 -0.01 -0.37 -0.04 1.22 0.80 3dquA1 LEU 119 H 0.01 0.72 0.29 -0.55 8.37 8.85 3dquA1 LEU 119 HA -0.58 0.10 0.75 -0.75 4.35 3.87 3dquA1 LEU 119 HB2 -0.35 0.04 0.01 -0.04 1.64 1.30 3dquA1 LEU 119 HB3 0.15 0.01 0.14 -0.04 1.64 1.90 3dquA1 LEU 119 HG 0.04 -0.02 -0.14 -0.04 1.64 1.48 3dquA1 LEU 119 HD13 0.10 -0.01 -0.36 -0.04 0.93 0.62 3dquA1 LEU 119 HD23 -0.66 0.01 -0.22 -0.04 0.89 -0.02 3dquA1 VAL 120 H -0.17 0.76 0.37 -0.55 8.24 8.65 3dquA1 VAL 120 HA -0.01 0.25 1.09 -0.75 4.13 4.71 3dquA1 VAL 120 HB -0.03 0.07 0.10 -0.04 2.12 2.22 3dquA1 VAL 120 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3dquA1 VAL 120 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3dquA1 ASN 121 H 0.04 0.65 0.39 -0.55 8.53 9.06 3dquA1 ASN 121 HA 0.02 0.25 0.96 -0.75 4.76 5.24 3dquA1 ASN 121 HB2 0.10 -0.03 -0.04 -0.04 2.88 2.86 3dquA1 ASN 121 HB3 0.14 -0.06 0.23 -0.04 2.79 3.06 3dquA1 ASN 121 HD21 0.18 0.17 -0.11 -0.04 7.03 7.23 3dquA1 ASN 121 HD22 0.22 0.18 0.01 -0.04 7.74 8.11 3dquA1 ARG 122 H 0.03 0.68 0.35 -0.55 8.46 8.97 3dquA1 ARG 122 HA 0.06 0.14 0.97 -0.75 4.34 4.75 3dquA1 ARG 122 HB2 0.02 -0.02 0.19 -0.04 1.90 2.05 3dquA1 ARG 122 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 3dquA1 ARG 122 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.61 3dquA1 ARG 122 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 3dquA1 ARG 122 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3dquA1 ARG 122 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3dquA1 ILE 123 H 0.06 0.60 0.46 -0.55 8.25 8.82 3dquA1 ILE 123 HA 0.04 0.31 1.01 -0.75 4.18 4.78 3dquA1 ILE 123 HB 0.07 -0.11 0.05 -0.04 1.89 1.86 3dquA1 ILE 123 HG12 0.10 0.08 -0.23 -0.04 1.49 1.40 3dquA1 ILE 123 HG13 0.11 -0.13 -0.48 -0.04 1.21 0.66 3dquA1 ILE 123 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 3dquA1 ILE 123 HD13 0.25 -0.00 -0.25 -0.04 0.88 0.84 3dquA1 GLU 124 H 0.00 0.80 0.50 -0.55 8.60 9.36 3dquA1 GLU 124 HA -0.06 0.19 1.01 -0.75 4.29 4.67 3dquA1 GLU 124 HB2 -0.02 -0.06 0.03 -0.04 2.09 1.99 3dquA1 GLU 124 HB3 -0.04 -0.00 0.15 -0.04 1.99 2.05 3dquA1 GLU 124 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 3dquA1 GLU 124 HG3 0.00 0.09 0.05 -0.04 2.34 2.44 3dquA1 LEU 125 H -0.13 0.74 0.39 -0.55 8.37 8.82 3dquA1 LEU 125 HA -0.07 0.30 1.12 -0.75 4.35 4.94 3dquA1 LEU 125 HB2 -0.16 0.01 -0.22 -0.04 1.64 1.23 3dquA1 LEU 125 HB3 -0.25 -0.06 0.05 -0.04 1.64 1.34 3dquA1 LEU 125 HG -0.21 0.05 -0.17 -0.04 1.64 1.27 3dquA1 LEU 125 HD13 -0.46 -0.00 -0.20 -0.04 0.93 0.22 3dquA1 LEU 125 HD23 -0.38 -0.03 -0.39 -0.04 0.89 0.04 3dquA1 LYS 126 H -0.03 0.72 0.40 -0.55 8.42 8.96 3dquA1 LYS 126 HA -0.03 0.28 1.03 -0.75 4.32 4.84 3dquA1 LYS 126 HB2 0.00 0.03 0.21 -0.04 1.87 2.06 3dquA1 LYS 126 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 3dquA1 LYS 126 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3dquA1 LYS 126 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 3dquA1 LYS 126 HD2 -0.06 0.20 -0.25 -0.04 1.69 1.54 3dquA1 LYS 126 HD3 -0.04 -0.03 -0.29 -0.04 1.68 1.29 3dquA1 LYS 126 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 3dquA1 LYS 126 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.85 3dquA1 GLY 127 H 0.06 0.56 0.42 -0.55 8.43 8.93 3dquA1 GLY 127 HA2 0.33 0.41 1.06 -0.51 4.01 5.31 3dquA1 GLY 127 HA3 0.48 -0.06 0.52 -0.51 4.01 4.44 3dquA1 ILE 128 H 0.26 0.60 0.40 -0.55 8.25 8.96 3dquA1 ILE 128 HA 0.17 0.04 0.91 -0.75 4.18 4.55 3dquA1 ILE 128 HB 0.05 -0.02 0.14 -0.04 1.89 2.02 3dquA1 ILE 128 HG12 0.04 0.03 0.03 -0.04 1.49 1.55 3dquA1 ILE 128 HG13 0.00 0.01 -0.20 -0.04 1.21 0.98 3dquA1 ILE 128 HG23 0.06 0.01 -0.21 -0.04 0.93 0.76 3dquA1 ILE 128 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 3dquA1 ASP 129 H 0.07 0.19 0.20 -0.55 8.40 8.32 3dquA1 ASP 129 HA 0.00 0.09 0.33 -0.75 4.63 4.30 3dquA1 ASP 129 HB2 -0.08 0.03 -0.48 -0.04 2.71 2.13 3dquA1 ASP 129 HB3 -0.11 0.06 0.20 -0.04 2.70 2.80 3dquA1 PHE 130 H 0.21 -0.01 -0.30 -0.55 8.34 7.69 3dquA1 PHE 130 HA -0.02 -0.00 0.66 -0.75 4.62 4.51 3dquA1 PHE 130 HB2 0.00 0.02 -0.09 -0.04 3.15 3.04 3dquA1 PHE 130 HB3 -0.06 0.06 -0.10 -0.04 3.06 2.91 3dquA1 PHE 130 HD2 -0.07 -0.10 -0.12 -0.04 7.28 6.95 3dquA1 PHE 130 HE2 -0.31 0.14 -0.10 -0.04 7.38 7.07 3dquA1 PHE 130 HZ -0.40 0.06 -0.39 -0.04 7.32 6.54 3dquA1 LYS 131 H 0.09 0.06 0.20 -0.55 8.42 8.21 3dquA1 LYS 131 HA 0.04 0.19 0.74 -0.75 4.32 4.54 3dquA1 LYS 131 HB2 0.03 -0.14 0.22 -0.04 1.87 1.93 3dquA1 LYS 131 HB3 0.02 0.03 0.05 -0.04 1.79 1.84 3dquA1 LYS 131 HG2 0.00 0.07 0.04 -0.04 1.46 1.53 3dquA1 LYS 131 HG3 -0.00 -0.03 0.11 -0.04 1.46 1.49 3dquA1 LYS 131 HD2 0.00 -0.01 0.18 -0.04 1.69 1.82 3dquA1 LYS 131 HD3 0.00 -0.02 0.06 -0.04 1.68 1.69 3dquA1 LYS 131 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 3dquA1 LYS 131 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 3dquA1 GLU 132 H 0.05 0.25 0.12 -0.55 8.60 8.47 3dquA1 GLU 132 HA 0.03 0.10 0.42 -0.75 4.29 4.10 3dquA1 GLU 132 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 3dquA1 GLU 132 HB3 0.03 0.09 -0.19 -0.04 1.99 1.87 3dquA1 GLU 132 HG2 0.04 -0.01 0.06 -0.04 2.34 2.40 3dquA1 GLU 132 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 3dquA1 ASP 133 H 0.01 0.02 -0.42 -0.55 8.40 7.47 3dquA1 ASP 133 HA -0.01 0.27 0.68 -0.75 4.63 4.82 3dquA1 ASP 133 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 3dquA1 ASP 133 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 3dquA1 GLY 134 H 0.00 0.39 -0.32 -0.55 8.43 7.95 3dquA1 GLY 134 HA2 0.00 0.24 0.74 -0.51 4.01 4.48 3dquA1 GLY 134 HA3 0.01 -0.05 0.40 -0.51 4.01 3.86 3dquA1 ASN 135 H -0.00 0.20 0.09 -0.55 8.53 8.28 3dquA1 ASN 135 HA -0.02 0.14 0.15 -0.75 4.76 4.28 3dquA1 ASN 135 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 3dquA1 ASN 135 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.70 3dquA1 ASN 135 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 3dquA1 ASN 135 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 3dquA1 ILE 136 H -0.08 -0.04 -0.43 -0.55 8.25 7.15 3dquA1 ILE 136 HA -0.30 0.17 0.55 -0.75 4.18 3.85 3dquA1 ILE 136 HB -0.20 -0.11 0.10 -0.04 1.89 1.64 3dquA1 ILE 136 HG12 -0.95 0.08 -0.09 -0.04 1.49 0.49 3dquA1 ILE 136 HG13 -0.32 0.02 -0.25 -0.04 1.21 0.62 3dquA1 ILE 136 HG23 -0.72 0.04 -0.10 -0.04 0.93 0.10 3dquA1 ILE 136 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.67 3dquA1 LEU 137 H -0.17 0.01 0.01 -0.55 8.37 7.67 3dquA1 LEU 137 HA -0.41 0.28 0.36 -0.75 4.35 3.83 3dquA1 LEU 137 HB2 -0.08 0.06 0.06 -0.04 1.64 1.65 3dquA1 LEU 137 HB3 -0.16 0.17 0.09 -0.04 1.64 1.69 3dquA1 LEU 137 HG -0.29 -0.19 -0.06 -0.04 1.64 1.06 3dquA1 LEU 137 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.69 3dquA1 LEU 137 HD23 -0.44 0.05 -0.03 -0.04 0.89 0.43 3dquA1 GLY 138 H -0.12 0.05 -0.55 -0.55 8.43 7.27 3dquA1 GLY 138 HA2 -0.01 0.15 0.56 -0.51 4.01 4.20 3dquA1 GLY 138 HA3 -0.03 0.03 0.11 -0.51 4.01 3.61 3dquA1 HIS 139 H -0.27 0.38 -0.66 -0.55 8.41 7.32 3dquA1 HIS 139 HA -0.09 0.02 0.31 -0.75 4.63 4.11 3dquA1 HIS 139 HB2 -0.06 0.09 -0.22 -0.04 3.26 3.03 3dquA1 HIS 139 HB3 -0.05 -0.06 0.12 -0.04 3.20 3.16 3dquA1 HIS 139 HD2 -0.12 0.07 -0.17 -0.04 6.97 6.71 3dquA1 HIS 139 HE1 -0.25 0.19 -0.34 -0.04 7.75 7.30 3dquA1 LYS 140 H -0.03 0.48 0.02 -0.55 8.42 8.34 3dquA1 LYS 140 HA 0.04 0.26 0.88 -0.75 4.32 4.75 3dquA1 LYS 140 HB2 0.00 -0.11 0.00 -0.04 1.87 1.73 3dquA1 LYS 140 HB3 0.02 -0.13 0.12 -0.04 1.79 1.75 3dquA1 LYS 140 HG2 0.02 0.14 -0.25 -0.04 1.46 1.33 3dquA1 LYS 140 HG3 -0.00 0.03 -0.55 -0.04 1.46 0.89 3dquA1 LYS 140 HD2 0.00 -0.16 -0.31 -0.04 1.69 1.18 3dquA1 LYS 140 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.48 3dquA1 LYS 140 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 3dquA1 LYS 140 HE3 -0.00 0.11 -0.26 -0.04 2.99 2.79 3dquA1 LEU 141 H 0.02 0.12 -0.08 -0.55 8.37 7.88 3dquA1 LEU 141 HA 0.05 0.12 0.94 -0.75 4.35 4.70 3dquA1 LEU 141 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 3dquA1 LEU 141 HB3 0.02 0.12 0.01 -0.04 1.64 1.75 3dquA1 LEU 141 HG -0.07 0.13 -0.03 -0.04 1.64 1.62 3dquA1 LEU 141 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 3dquA1 LEU 141 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.66 3dquA1 GLU 142 H 0.08 0.60 0.17 -0.55 8.60 8.89 3dquA1 GLU 142 HA 0.11 0.08 0.49 -0.75 4.29 4.22 3dquA1 GLU 142 HB2 0.08 -0.03 -0.07 -0.04 2.09 2.03 3dquA1 GLU 142 HB3 0.10 -0.00 -0.10 -0.04 1.99 1.94 3dquA1 GLU 142 HG2 0.07 0.02 -0.13 -0.04 2.34 2.26 3dquA1 GLU 142 HG3 0.06 -0.05 -0.44 -0.04 2.34 1.87 3dquA1 TYR 143 H 0.24 0.15 0.06 -0.55 8.29 8.19 3dquA1 TYR 143 HA 0.13 0.10 0.64 -0.75 4.56 4.67 3dquA1 TYR 143 HB2 0.08 0.03 0.11 -0.04 3.06 3.24 3dquA1 TYR 143 HB3 0.06 -0.00 0.22 -0.04 2.98 3.22 3dquA1 TYR 143 HD2 0.11 -0.02 0.02 -0.04 7.15 7.22 3dquA1 TYR 143 HE2 -0.01 -0.05 -0.15 -0.04 6.85 6.60 3dquA1 ASN 144 H 0.07 0.56 0.06 -0.55 8.53 8.67 3dquA1 ASN 144 HA 0.01 0.10 0.48 -0.75 4.76 4.60 3dquA1 ASN 144 HB2 0.07 -0.04 0.15 -0.04 2.88 3.01 3dquA1 ASN 144 HB3 0.08 0.14 -0.02 -0.04 2.79 2.94 3dquA1 ASN 144 HD21 0.06 -0.02 -0.12 -0.04 7.03 6.91 3dquA1 ASN 144 HD22 0.07 0.05 -0.11 -0.04 7.74 7.71 3dquA1 TYR 145 H 0.13 0.26 0.18 -0.55 8.29 8.31 3dquA1 TYR 145 HA 0.12 0.04 0.72 -0.75 4.56 4.68 3dquA1 TYR 145 HB2 0.03 -0.09 -0.48 -0.04 3.06 2.48 3dquA1 TYR 145 HB3 0.07 0.15 -0.12 -0.04 2.98 3.04 3dquA1 TYR 145 HD2 0.13 0.11 -0.05 -0.04 7.15 7.31 3dquA1 TYR 145 HE2 0.21 0.13 -0.01 -0.04 6.85 7.15 3dquA1 ASN 146 H -0.19 0.14 0.19 -0.55 8.53 8.13 3dquA1 ASN 146 HA -0.01 0.11 0.76 -0.75 4.76 4.86 3dquA1 ASN 146 HB2 -0.22 0.01 0.13 -0.04 2.88 2.76 3dquA1 ASN 146 HB3 -0.27 0.06 0.15 -0.04 2.79 2.70 3dquA1 ASN 146 HD21 -0.02 -0.11 -0.01 -0.04 7.03 6.85 3dquA1 ASN 146 HD22 -0.03 0.37 0.16 -0.04 7.74 8.20 3dquA1 SER 147 H -0.10 0.07 0.24 -0.55 8.46 8.13 3dquA1 SER 147 HA 0.09 0.20 0.79 -0.75 4.49 4.81 3dquA1 SER 147 HB2 -0.04 -0.08 0.13 -0.04 3.95 3.92 3dquA1 SER 147 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 3dquA1 HIS 148 H 0.11 0.57 0.31 -0.55 8.41 8.86 3dquA1 HIS 148 HA 0.00 0.06 0.75 -0.75 4.63 4.69 3dquA1 HIS 148 HB2 -0.02 -0.02 -0.02 -0.04 3.26 3.17 3dquA1 HIS 148 HB3 -0.05 0.10 -0.03 -0.04 3.20 3.18 3dquA1 HIS 148 HD2 -0.00 0.06 0.11 -0.04 6.97 7.10 3dquA1 HIS 148 HE1 -0.28 -0.05 0.04 -0.04 7.75 7.42 3dquA1 ASN 149 H 0.02 0.10 0.21 -0.55 8.53 8.31 3dquA1 ASN 149 HA -0.05 0.27 0.94 -0.75 4.76 5.17 3dquA1 ASN 149 HB2 -0.15 -0.04 0.12 -0.04 2.88 2.77 3dquA1 ASN 149 HB3 -0.84 0.02 -0.08 -0.04 2.79 1.86 3dquA1 ASN 149 HD21 -0.42 -0.01 -0.04 -0.04 7.03 6.52 3dquA1 ASN 149 HD22 -0.55 -0.00 -0.03 -0.04 7.74 7.12 3dquA1 VAL 150 H -0.24 0.50 0.29 -0.55 8.24 8.24 3dquA1 VAL 150 HA -0.34 0.11 0.67 -0.75 4.13 3.82 3dquA1 VAL 150 HB -0.12 0.00 0.12 -0.04 2.12 2.08 3dquA1 VAL 150 HG13 -0.18 -0.01 -0.21 -0.04 0.97 0.54 3dquA1 VAL 150 HG23 -1.24 0.01 -0.24 -0.04 0.95 -0.55 3dquA1 TYR 151 H 0.16 0.42 0.28 -0.55 8.29 8.60 3dquA1 TYR 151 HA 0.05 0.21 1.04 -0.75 4.56 5.10 3dquA1 TYR 151 HB2 0.03 0.03 0.24 -0.04 3.06 3.32 3dquA1 TYR 151 HB3 0.02 0.04 0.09 -0.04 2.98 3.10 3dquA1 TYR 151 HD2 0.04 0.12 0.03 -0.04 7.15 7.30 3dquA1 TYR 151 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.60 3dquA1 ILE 152 H -0.07 0.71 0.42 -0.55 8.25 8.76 3dquA1 ILE 152 HA 0.02 0.25 1.00 -0.75 4.18 4.69 3dquA1 ILE 152 HB -0.59 -0.01 0.07 -0.04 1.89 1.32 3dquA1 ILE 152 HG12 0.08 0.03 -0.20 -0.04 1.49 1.36 3dquA1 ILE 152 HG13 -0.10 -0.04 -0.31 -0.04 1.21 0.72 3dquA1 ILE 152 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3dquA1 ILE 152 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 3dquA1 MET 153 H 0.01 0.72 0.38 -0.55 8.47 9.03 3dquA1 MET 153 HA 0.03 0.14 0.36 -0.75 4.52 4.29 3dquA1 MET 153 HB2 0.02 -0.02 0.21 -0.04 2.15 2.32 3dquA1 MET 153 HB3 0.04 0.01 0.11 -0.04 2.03 2.15 3dquA1 MET 153 HG2 0.03 0.04 0.01 -0.04 2.63 2.67 3dquA1 MET 153 HG3 0.01 0.09 -0.08 -0.04 2.56 2.53 3dquA1 MET 153 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 3dquA1 ALA 154 H 0.02 0.15 0.12 -0.55 8.40 8.14 3dquA1 ALA 154 HA -0.07 0.18 0.69 -0.75 4.34 4.39 3dquA1 ALA 154 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3dquA1 ASP 155 H -0.08 0.98 0.16 -0.55 8.40 8.92 3dquA1 ASP 155 HA -0.01 0.10 0.63 -0.75 4.63 4.60 3dquA1 ASP 155 HB2 -0.05 0.02 -0.36 -0.04 2.71 2.27 3dquA1 ASP 155 HB3 -0.06 -0.04 -0.19 -0.04 2.70 2.37 3dquA1 LYS 156 H -0.00 0.22 -0.12 -0.55 8.42 7.96 3dquA1 LYS 156 HA 0.01 0.14 0.19 -0.75 4.32 3.90 3dquA1 LYS 156 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 3dquA1 LYS 156 HB3 0.01 0.06 0.00 -0.04 1.79 1.83 3dquA1 LYS 156 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 3dquA1 LYS 156 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.39 3dquA1 LYS 156 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3dquA1 LYS 156 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3dquA1 LYS 156 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 3dquA1 LYS 156 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 3dquA1 GLN 157 H 0.01 0.05 -0.13 -0.55 8.47 7.84 3dquA1 GLN 157 HA 0.01 0.14 0.52 -0.75 4.36 4.29 3dquA1 GLN 157 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 3dquA1 GLN 157 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3dquA1 GLN 157 HG2 0.01 -0.14 -0.10 -0.04 2.40 2.12 3dquA1 GLN 157 HG3 0.01 0.07 -0.22 -0.04 2.39 2.21 3dquA1 GLN 157 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 3dquA1 GLN 157 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 3dquA1 LYS 158 H 0.00 0.25 -0.32 -0.55 8.42 7.80 3dquA1 LYS 158 HA 0.02 0.23 0.86 -0.75 4.32 4.67 3dquA1 LYS 158 HB2 -0.00 -0.00 0.02 -0.04 1.87 1.85 3dquA1 LYS 158 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 3dquA1 LYS 158 HG2 0.02 0.08 -0.09 -0.04 1.46 1.43 3dquA1 LYS 158 HG3 0.01 -0.13 -0.19 -0.04 1.46 1.10 3dquA1 LYS 158 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3dquA1 LYS 158 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 3dquA1 LYS 158 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3dquA1 LYS 158 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 3dquA1 ASN 159 H 0.02 0.20 -0.28 -0.55 8.53 7.91 3dquA1 ASN 159 HA 0.04 0.03 0.32 -0.75 4.76 4.40 3dquA1 ASN 159 HB2 0.04 -0.06 -0.19 -0.04 2.88 2.63 3dquA1 ASN 159 HB3 0.07 0.21 0.06 -0.04 2.79 3.08 3dquA1 ASN 159 HD21 0.05 0.03 -0.01 -0.04 7.03 7.07 3dquA1 ASN 159 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 3dquA1 GLY 160 H -0.03 0.21 -0.25 -0.55 8.43 7.81 3dquA1 GLY 160 HA2 -0.16 0.17 0.83 -0.51 4.01 4.33 3dquA1 GLY 160 HA3 -0.15 0.30 0.53 -0.51 4.01 4.17 3dquA1 ILE 161 H -0.45 0.57 0.38 -0.55 8.25 8.21 3dquA1 ILE 161 HA -0.21 0.08 1.12 -0.75 4.18 4.41 3dquA1 ILE 161 HB -0.24 0.12 0.08 -0.04 1.89 1.81 3dquA1 ILE 161 HG12 -1.18 0.00 -0.07 -0.04 1.49 0.20 3dquA1 ILE 161 HG13 -0.32 -0.07 -0.18 -0.04 1.21 0.59 3dquA1 ILE 161 HG23 -0.58 -0.02 -0.21 -0.04 0.93 0.08 3dquA1 ILE 161 HD13 -0.27 -0.01 -0.16 -0.04 0.88 0.40 3dquA1 LYS 162 H -0.06 0.74 0.31 -0.55 8.42 8.85 3dquA1 LYS 162 HA 0.01 0.24 1.03 -0.75 4.32 4.85 3dquA1 LYS 162 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 3dquA1 LYS 162 HB3 0.05 0.04 0.07 -0.04 1.79 1.91 3dquA1 LYS 162 HG2 0.02 0.06 0.06 -0.04 1.46 1.57 3dquA1 LYS 162 HG3 -0.01 -0.09 -0.20 -0.04 1.46 1.12 3dquA1 LYS 162 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3dquA1 LYS 162 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 3dquA1 LYS 162 HE2 0.01 0.09 -0.04 -0.04 2.99 3.01 3dquA1 LYS 162 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3dquA1 VAL 163 H 0.08 0.69 0.30 -0.55 8.24 8.76 3dquA1 VAL 163 HA 0.11 0.41 1.09 -0.75 4.13 4.98 3dquA1 VAL 163 HB 0.18 -0.06 -0.07 -0.04 2.12 2.12 3dquA1 VAL 163 HG13 0.24 0.01 -0.20 -0.04 0.97 0.98 3dquA1 VAL 163 HG23 0.13 -0.01 -0.35 -0.04 0.95 0.68 3dquA1 ASN 164 H 0.19 0.53 0.34 -0.55 8.53 9.04 3dquA1 ASN 164 HA -0.14 0.33 0.97 -0.75 4.76 5.17 3dquA1 ASN 164 HB2 0.01 0.00 -0.16 -0.04 2.88 2.70 3dquA1 ASN 164 HB3 0.05 -0.03 0.11 -0.04 2.79 2.88 3dquA1 ASN 164 HD21 -0.13 -0.06 -0.04 -0.04 7.03 6.76 3dquA1 ASN 164 HD22 -0.03 -0.04 -0.21 -0.04 7.74 7.42 3dquA1 PHE 165 H -0.38 0.60 0.40 -0.55 8.34 8.40 3dquA1 PHE 165 HA 0.01 0.04 0.36 -0.75 4.62 4.28 3dquA1 PHE 165 HB2 -0.07 0.09 0.20 -0.04 3.15 3.32 3dquA1 PHE 165 HB3 -0.00 0.07 0.37 -0.04 3.06 3.45 3dquA1 PHE 165 HD2 -0.24 0.00 -0.50 -0.04 7.28 6.51 3dquA1 PHE 165 HE2 -0.43 0.00 -0.24 -0.04 7.38 6.67 3dquA1 PHE 165 HZ -0.30 0.04 -0.20 -0.04 7.32 6.81 3dquA1 LYS 166 H 0.14 0.26 0.22 -0.55 8.42 8.49 3dquA1 LYS 166 HA -0.11 0.16 1.02 -0.75 4.32 4.63 3dquA1 LYS 166 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 3dquA1 LYS 166 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.67 3dquA1 LYS 166 HG2 -0.06 -0.01 -0.02 -0.04 1.46 1.33 3dquA1 LYS 166 HG3 -0.05 -0.04 -0.16 -0.04 1.46 1.16 3dquA1 LYS 166 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3dquA1 LYS 166 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 3dquA1 LYS 166 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 3dquA1 LYS 166 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3dquA1 ILE 167 H -0.14 0.72 0.33 -0.55 8.25 8.62 3dquA1 ILE 167 HA -0.79 0.20 0.82 -0.75 4.18 3.66 3dquA1 ILE 167 HB -0.20 0.02 0.13 -0.04 1.89 1.80 3dquA1 ILE 167 HG12 -0.36 -0.02 -0.22 -0.04 1.49 0.84 3dquA1 ILE 167 HG13 -0.16 -0.02 -0.10 -0.04 1.21 0.89 3dquA1 ILE 167 HG23 -0.72 -0.01 -0.28 -0.04 0.93 -0.12 3dquA1 ILE 167 HD13 -0.52 0.04 -0.08 -0.04 0.88 0.27 3dquA1 ARG 168 H 0.05 0.24 0.02 -0.55 8.46 8.22 3dquA1 ARG 168 HA -0.09 0.21 0.83 -0.75 4.34 4.54 3dquA1 ARG 168 HB2 0.06 0.02 0.05 -0.04 1.90 1.99 3dquA1 ARG 168 HB3 0.01 -0.01 -0.10 -0.04 1.80 1.65 3dquA1 ARG 168 HG2 -0.00 -0.01 -0.18 -0.04 1.67 1.43 3dquA1 ARG 168 HG3 0.00 -0.09 -0.54 -0.04 1.67 0.99 3dquA1 ARG 168 HD2 0.06 0.04 -0.09 -0.04 3.22 3.18 3dquA1 ARG 168 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 3dquA1 HIS 169 H -0.02 0.72 0.18 -0.55 8.41 8.74 3dquA1 HIS 169 HA -0.08 0.13 0.79 -0.75 4.63 4.72 3dquA1 HIS 169 HB2 0.06 -0.05 0.13 -0.04 3.26 3.36 3dquA1 HIS 169 HB3 0.03 0.08 -0.04 -0.04 3.20 3.23 3dquA1 HIS 169 HD2 -0.12 0.07 -0.05 -0.04 6.97 6.83 3dquA1 HIS 169 HE1 0.25 0.01 -0.12 -0.04 7.75 7.85 3dquA1 ASN 170 H 0.06 0.16 0.05 -0.55 8.53 8.25 3dquA1 ASN 170 HA 0.05 0.17 0.56 -0.75 4.76 4.78 3dquA1 ASN 170 HB2 0.06 -0.06 0.06 -0.04 2.88 2.89 3dquA1 ASN 170 HB3 0.04 0.10 -0.01 -0.04 2.79 2.89 3dquA1 ASN 170 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 3dquA1 ASN 170 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 3dquA1 ILE 171 H 0.05 0.65 0.23 -0.55 8.25 8.63 3dquA1 ILE 171 HA 0.05 0.22 0.77 -0.75 4.18 4.46 3dquA1 ILE 171 HB 0.04 -0.10 -0.14 -0.04 1.89 1.65 3dquA1 ILE 171 HG12 0.05 0.02 -0.17 -0.04 1.49 1.35 3dquA1 ILE 171 HG13 0.06 0.02 -0.29 -0.04 1.21 0.95 3dquA1 ILE 171 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 3dquA1 ILE 171 HD13 0.04 -0.01 -0.27 -0.04 0.88 0.60 3dquA1 GLU 172 H 0.04 0.65 0.26 -0.55 8.60 9.00 3dquA1 GLU 172 HA 0.04 0.05 0.13 -0.75 4.29 3.75 3dquA1 GLU 172 HB2 0.03 0.00 0.05 -0.04 2.09 2.14 3dquA1 GLU 172 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 3dquA1 GLU 172 HG2 0.03 0.04 0.21 -0.04 2.34 2.58 3dquA1 GLU 172 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 3dquA1 ASP 173 H 0.03 0.02 -0.29 -0.55 8.40 7.61 3dquA1 ASP 173 HA 0.02 0.23 0.77 -0.75 4.63 4.89 3dquA1 ASP 173 HB2 0.02 0.04 0.15 -0.04 2.71 2.87 3dquA1 ASP 173 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 3dquA1 GLY 174 H 0.03 0.56 -0.28 -0.55 8.43 8.19 3dquA1 GLY 174 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 3dquA1 GLY 174 HA3 0.02 0.15 0.68 -0.51 4.01 4.34 3dquA1 SER 175 H 0.02 -0.06 -0.35 -0.55 8.46 7.53 3dquA1 SER 175 HA 0.02 0.20 0.68 -0.75 4.49 4.64 3dquA1 SER 175 HB2 0.02 0.05 0.00 -0.04 3.95 3.98 3dquA1 SER 175 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.83 3dquA1 VAL 176 H 0.03 0.22 0.16 -0.55 8.24 8.10 3dquA1 VAL 176 HA 0.05 0.23 0.87 -0.75 4.13 4.53 3dquA1 VAL 176 HB 0.03 -0.04 -0.17 -0.04 2.12 1.90 3dquA1 VAL 176 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 3dquA1 VAL 176 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 3dquA1 GLN 177 H 0.09 0.88 0.21 -0.55 8.47 9.10 3dquA1 GLN 177 HA 0.08 0.16 0.91 -0.75 4.36 4.75 3dquA1 GLN 177 HB2 0.10 -0.03 -0.02 -0.04 2.15 2.15 3dquA1 GLN 177 HB3 0.18 0.05 0.10 -0.04 2.02 2.31 3dquA1 GLN 177 HG2 0.23 -0.06 -0.13 -0.04 2.40 2.39 3dquA1 GLN 177 HG3 0.32 0.05 -0.48 -0.04 2.39 2.24 3dquA1 GLN 177 HE21 0.13 0.43 -0.01 -0.04 6.97 7.49 3dquA1 GLN 177 HE22 0.19 0.32 0.01 -0.04 7.69 8.18 3dquA1 LEU 178 H 0.06 0.17 0.12 -0.55 8.37 8.17 3dquA1 LEU 178 HA -0.02 0.19 0.66 -0.75 4.35 4.43 3dquA1 LEU 178 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 3dquA1 LEU 178 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.55 3dquA1 LEU 178 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 3dquA1 LEU 178 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 3dquA1 LEU 178 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 3dquA1 ALA 179 H -0.11 0.92 0.35 -0.55 8.40 9.02 3dquA1 ALA 179 HA -0.39 0.20 0.78 -0.75 4.34 4.17 3dquA1 ALA 179 HB3 -0.25 -0.01 -0.01 -0.04 1.41 1.09 3dquA1 ASP 180 H -0.15 0.69 0.22 -0.55 8.40 8.61 3dquA1 ASP 180 HA -0.10 0.05 0.59 -0.75 4.63 4.42 3dquA1 ASP 180 HB2 0.05 0.15 0.28 -0.04 2.71 3.15 3dquA1 ASP 180 HB3 0.25 -0.00 0.12 -0.04 2.70 3.03 3dquA1 HIS 181 H -0.32 0.73 0.49 -0.55 8.41 8.77 3dquA1 HIS 181 HA -0.28 0.18 1.04 -0.75 4.63 4.81 3dquA1 HIS 181 HB2 -1.61 0.05 0.13 -0.04 3.26 1.79 3dquA1 HIS 181 HB3 -0.81 0.03 -0.17 -0.04 3.20 2.21 3dquA1 HIS 181 HD2 -0.15 0.04 -0.20 -0.04 6.97 6.61 3dquA1 HIS 181 HE1 -0.17 -0.04 -0.09 -0.04 7.75 7.41 3dquA1 TYR 182 H 0.05 0.80 0.48 -0.55 8.29 9.07 3dquA1 TYR 182 HA 0.01 0.20 1.11 -0.75 4.56 5.12 3dquA1 TYR 182 HB2 0.06 -0.07 0.22 -0.04 3.06 3.23 3dquA1 TYR 182 HB3 0.05 0.02 0.06 -0.04 2.98 3.08 3dquA1 TYR 182 HD2 0.15 0.08 -0.03 -0.04 7.15 7.31 3dquA1 TYR 182 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 3dquA1 GLN 183 H 0.10 0.54 0.45 -0.55 8.47 9.01 3dquA1 GLN 183 HA 0.10 0.37 1.20 -0.75 4.36 5.27 3dquA1 GLN 183 HB2 0.12 -0.05 -0.30 -0.04 2.15 1.88 3dquA1 GLN 183 HB3 0.14 -0.03 0.02 -0.04 2.02 2.12 3dquA1 GLN 183 HG2 0.13 -0.03 -0.23 -0.04 2.40 2.23 3dquA1 GLN 183 HG3 0.14 0.12 -0.05 -0.04 2.39 2.56 3dquA1 GLN 183 HE21 0.18 -0.03 -0.18 -0.04 6.97 6.90 3dquA1 GLN 183 HE22 0.20 0.02 -0.21 -0.04 7.69 7.66 3dquA1 GLN 184 H 0.09 0.65 0.42 -0.55 8.47 9.08 3dquA1 GLN 184 HA 0.02 0.23 0.91 -0.75 4.36 4.77 3dquA1 GLN 184 HB2 0.05 -0.06 0.02 -0.04 2.15 2.12 3dquA1 GLN 184 HB3 0.04 0.03 0.02 -0.04 2.02 2.06 3dquA1 GLN 184 HG2 0.01 0.06 0.11 -0.04 2.40 2.54 3dquA1 GLN 184 HG3 0.04 0.10 0.15 -0.04 2.39 2.64 3dquA1 GLN 184 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 3dquA1 GLN 184 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 3dquA1 ASN 185 H -0.08 0.58 0.37 -0.55 8.53 8.86 3dquA1 ASN 185 HA 0.12 0.47 1.16 -0.75 4.76 5.75 3dquA1 ASN 185 HB2 -0.32 -0.13 0.02 -0.04 2.88 2.41 3dquA1 ASN 185 HB3 0.05 0.04 -0.06 -0.04 2.79 2.78 3dquA1 ASN 185 HD21 0.26 -0.04 -0.13 -0.04 7.03 7.08 3dquA1 ASN 185 HD22 -0.23 0.02 -0.15 -0.04 7.74 7.33 3dquA1 THR 186 H 0.23 0.48 0.35 -0.55 8.28 8.79 3dquA1 THR 186 HA 0.17 0.18 0.89 -0.75 4.39 4.88 3dquA1 THR 186 HB 0.11 0.20 0.03 -0.04 4.32 4.62 3dquA1 THR 186 HG23 0.04 -0.04 -0.22 -0.04 1.22 0.96 3dquA1 PRO 187 HA 0.20 0.08 0.58 -0.51 4.44 4.79 3dquA1 PRO 187 HB2 0.07 0.20 -0.02 -0.04 2.28 2.49 3dquA1 PRO 187 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 3dquA1 PRO 187 HG2 0.11 0.07 0.09 -0.04 2.03 2.26 3dquA1 PRO 187 HG3 0.18 -0.01 0.11 -0.04 2.03 2.27 3dquA1 PRO 187 HD2 0.15 0.11 0.17 -0.04 3.68 4.06 3dquA1 PRO 187 HD3 0.31 0.20 0.24 -0.04 3.65 4.36 3dquA1 ILE 188 H 0.10 0.66 0.27 -0.55 8.25 8.74 3dquA1 ILE 188 HA 0.07 0.07 0.67 -0.75 4.18 4.24 3dquA1 ILE 188 HB 0.05 0.13 -0.15 -0.04 1.89 1.88 3dquA1 ILE 188 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.39 3dquA1 ILE 188 HG13 0.10 -0.10 -0.23 -0.04 1.21 0.93 3dquA1 ILE 188 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.80 3dquA1 ILE 188 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 3dquA1 GLY 189 H 0.04 0.10 0.05 -0.55 8.43 8.08 3dquA1 GLY 189 HA2 0.03 0.08 0.54 -0.51 4.01 4.15 3dquA1 GLY 189 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 3dquA1 ASP 190 H 0.02 0.05 0.15 -0.55 8.40 8.07 3dquA1 ASP 190 HA 0.03 0.22 0.52 -0.75 4.63 4.64 3dquA1 ASP 190 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 3dquA1 ASP 190 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 3dquA1 GLY 191 H 0.01 -0.06 -0.17 -0.55 8.43 7.66 3dquA1 GLY 191 HA2 0.00 0.06 0.50 -0.51 4.01 4.06 3dquA1 GLY 191 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 3dquA1 PRO 192 HA 0.00 0.08 0.40 -0.51 4.44 4.41 3dquA1 PRO 192 HB2 -0.02 0.00 -0.04 -0.04 2.28 2.19 3dquA1 PRO 192 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 3dquA1 PRO 192 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 3dquA1 PRO 192 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 3dquA1 PRO 192 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 3dquA1 PRO 192 HD3 -0.00 0.10 0.21 -0.04 3.65 3.92 3dquA1 VAL 193 H 0.00 0.18 0.18 -0.55 8.24 8.06 3dquA1 VAL 193 HA -0.08 0.19 0.67 -0.75 4.13 4.16 3dquA1 VAL 193 HB -0.19 -0.00 -0.01 -0.04 2.12 1.88 3dquA1 VAL 193 HG13 -0.16 0.04 -0.27 -0.04 0.97 0.53 3dquA1 VAL 193 HG23 0.13 0.02 -0.08 -0.04 0.95 0.97 3dquA1 LEU 194 H -0.11 0.13 0.05 -0.55 8.37 7.90 3dquA1 LEU 194 HA -0.02 0.08 0.56 -0.75 4.35 4.21 3dquA1 LEU 194 HB2 -0.09 -0.05 -0.34 -0.04 1.64 1.12 3dquA1 LEU 194 HB3 -0.07 0.23 -0.29 -0.04 1.64 1.47 3dquA1 LEU 194 HG -0.10 -0.05 -0.08 -0.04 1.64 1.38 3dquA1 LEU 194 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 3dquA1 LEU 194 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.73 3dquA1 LEU 195 H 0.03 0.22 0.09 -0.55 8.37 8.16 3dquA1 LEU 195 HA 0.08 0.20 0.79 -0.75 4.35 4.67 3dquA1 LEU 195 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 3dquA1 LEU 195 HB3 0.03 -0.04 0.01 -0.04 1.64 1.61 3dquA1 LEU 195 HG 0.07 0.06 -0.29 -0.04 1.64 1.44 3dquA1 LEU 195 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.85 3dquA1 LEU 195 HD23 0.15 0.14 -0.33 -0.04 0.89 0.81 3dquA1 PRO 196 HA 0.34 0.05 0.32 -0.51 4.44 4.64 3dquA1 PRO 196 HB2 0.30 0.23 -0.03 -0.04 2.28 2.73 3dquA1 PRO 196 HB3 0.19 0.21 0.06 -0.04 2.02 2.43 3dquA1 PRO 196 HG2 0.09 -0.08 -0.22 -0.04 2.03 1.78 3dquA1 PRO 196 HG3 0.08 -0.00 -0.11 -0.04 2.03 1.95 3dquA1 PRO 196 HD2 -0.01 0.04 0.10 -0.04 3.68 3.76 3dquA1 PRO 196 HD3 0.05 0.24 0.07 -0.04 3.65 3.97 3dquA1 ASP 197 H 0.19 0.07 0.12 -0.55 8.40 8.23 3dquA1 ASP 197 HA 0.05 0.06 0.73 -0.75 4.63 4.71 3dquA1 ASP 197 HB2 -0.35 0.03 0.04 -0.04 2.71 2.38 3dquA1 ASP 197 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.75 3dquA1 ASN 198 H 0.04 0.02 0.18 -0.55 8.53 8.22 3dquA1 ASN 198 HA 0.09 0.27 0.57 -0.75 4.76 4.93 3dquA1 ASN 198 HB2 0.06 -0.06 0.18 -0.04 2.88 3.02 3dquA1 ASN 198 HB3 0.08 0.05 0.11 -0.04 2.79 3.00 3dquA1 ASN 198 HD21 0.03 -0.02 0.08 -0.04 7.03 7.07 3dquA1 ASN 198 HD22 0.03 -0.00 0.07 -0.04 7.74 7.80 3dquA1 HIS 199 H 0.01 0.49 0.44 -0.55 8.41 8.81 3dquA1 HIS 199 HA 0.07 0.09 0.60 -0.75 4.63 4.65 3dquA1 HIS 199 HB2 -0.13 0.15 0.23 -0.04 3.26 3.47 3dquA1 HIS 199 HB3 -0.09 0.06 -0.19 -0.04 3.20 2.94 3dquA1 HIS 199 HD2 -0.18 0.05 -0.02 -0.04 6.97 6.77 3dquA1 HIS 199 HE1 0.15 -0.02 -0.05 -0.04 7.75 7.79 3dquA1 TYR 200 H -0.20 0.65 0.41 -0.55 8.29 8.59 3dquA1 TYR 200 HA -0.27 0.21 0.96 -0.75 4.56 4.70 3dquA1 TYR 200 HB2 -0.60 0.07 0.11 -0.04 3.06 2.59 3dquA1 TYR 200 HB3 -0.29 -0.04 -0.07 -0.04 2.98 2.55 3dquA1 TYR 200 HD2 -0.05 0.04 -0.29 -0.04 7.15 6.80 3dquA1 TYR 200 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.68 3dquA1 LEU 201 H -0.06 0.55 0.36 -0.55 8.37 8.67 3dquA1 LEU 201 HA -0.20 0.20 0.71 -0.75 4.35 4.30 3dquA1 LEU 201 HB2 0.09 -0.04 0.05 -0.04 1.64 1.69 3dquA1 LEU 201 HB3 -0.16 0.04 -0.14 -0.04 1.64 1.34 3dquA1 LEU 201 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 3dquA1 LEU 201 HD13 0.02 0.00 -0.14 -0.04 0.93 0.78 3dquA1 LEU 201 HD23 -0.12 0.04 -0.17 -0.04 0.89 0.60 3dquA1 SER 202 H -0.09 0.70 0.23 -0.55 8.46 8.76 3dquA1 SER 202 HA 0.11 0.11 0.98 -0.75 4.49 4.94 3dquA1 SER 202 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 3dquA1 SER 202 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 3dquA1 TYR 203 H 0.19 0.59 0.34 -0.55 8.29 8.86 3dquA1 TYR 203 HA 0.01 0.31 0.99 -0.75 4.56 5.11 3dquA1 TYR 203 HB2 -0.03 0.13 0.15 -0.04 3.06 3.28 3dquA1 TYR 203 HB3 0.02 -0.03 -0.15 -0.04 2.98 2.79 3dquA1 TYR 203 HD2 -0.10 0.03 -0.23 -0.04 7.15 6.81 3dquA1 TYR 203 HE2 -0.12 -0.00 -0.21 -0.04 6.85 6.47 3dquA1 GLN 204 H 0.13 0.65 0.34 -0.55 8.47 9.04 3dquA1 GLN 204 HA 0.15 0.06 0.70 -0.75 4.36 4.51 3dquA1 GLN 204 HB2 0.20 0.01 0.15 -0.04 2.15 2.47 3dquA1 GLN 204 HB3 0.16 0.02 -0.07 -0.04 2.02 2.08 3dquA1 GLN 204 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 3dquA1 GLN 204 HG3 0.07 0.01 0.02 -0.04 2.39 2.46 3dquA1 GLN 204 HE21 0.01 0.01 -0.13 -0.04 6.97 6.81 3dquA1 GLN 204 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 3dquA1 SER 205 H 0.16 0.28 0.07 -0.55 8.46 8.42 3dquA1 SER 205 HA 0.05 0.33 1.00 -0.75 4.49 5.11 3dquA1 SER 205 HB2 0.01 -0.02 -0.10 -0.04 3.95 3.80 3dquA1 SER 205 HB3 -0.19 -0.00 -0.15 -0.04 3.93 3.55 3dquA1 ALA 206 H 0.02 0.70 0.33 -0.55 8.40 8.90 3dquA1 ALA 206 HA 0.06 0.10 0.92 -0.75 4.34 4.66 3dquA1 ALA 206 HB3 0.06 0.00 0.01 -0.04 1.41 1.45 3dquA1 LEU 207 H -0.01 0.15 0.15 -0.55 8.37 8.10 3dquA1 LEU 207 HA -0.06 0.35 1.01 -0.75 4.35 4.90 3dquA1 LEU 207 HB2 -0.49 0.03 -0.12 -0.04 1.64 1.02 3dquA1 LEU 207 HB3 -0.62 0.02 -0.08 -0.04 1.64 0.92 3dquA1 LEU 207 HG -0.07 -0.06 -0.21 -0.04 1.64 1.26 3dquA1 LEU 207 HD13 -0.22 -0.01 -0.20 -0.04 0.93 0.46 3dquA1 LEU 207 HD23 -0.11 -0.03 -0.38 -0.04 0.89 0.33 3dquA1 SER 208 H 0.05 0.66 0.41 -0.55 8.46 9.03 3dquA1 SER 208 HA 0.23 0.14 0.80 -0.75 4.49 4.91 3dquA1 SER 208 HB2 0.06 -0.05 0.15 -0.04 3.95 4.08 3dquA1 SER 208 HB3 0.06 0.07 -0.27 -0.04 3.93 3.75 3dquA1 LYS 209 H 0.07 0.21 0.20 -0.55 8.42 8.35 3dquA1 LYS 209 HA -0.01 0.13 0.90 -0.75 4.32 4.59 3dquA1 LYS 209 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 3dquA1 LYS 209 HB3 0.03 0.10 0.02 -0.04 1.79 1.90 3dquA1 LYS 209 HG2 -0.16 -0.09 -0.29 -0.04 1.46 0.89 3dquA1 LYS 209 HG3 -0.23 0.02 -0.02 -0.04 1.46 1.18 3dquA1 LYS 209 HD2 -0.65 0.02 0.07 -0.04 1.69 1.09 3dquA1 LYS 209 HD3 -0.50 0.10 0.03 -0.04 1.68 1.27 3dquA1 LYS 209 HE2 -1.27 -0.05 -0.01 -0.04 2.99 1.62 3dquA1 LYS 209 HE3 -0.46 -0.02 0.04 -0.04 2.99 2.50 3dquA1 ASP 210 H 0.83 0.22 0.11 -0.55 8.40 9.00 3dquA1 ASP 210 HA 0.02 0.19 0.80 -0.75 4.63 4.89 3dquA1 ASP 210 HB2 -0.04 0.05 0.01 -0.04 2.71 2.69 3dquA1 ASP 210 HB3 -0.29 0.02 0.15 -0.04 2.70 2.53 3dquA1 PRO 211 HA 0.02 0.13 0.32 -0.51 4.44 4.39 3dquA1 PRO 211 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 3dquA1 PRO 211 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3dquA1 PRO 211 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3dquA1 PRO 211 HG3 0.00 0.06 0.08 -0.04 2.03 2.12 3dquA1 PRO 211 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 3dquA1 PRO 211 HD3 0.01 0.29 0.21 -0.04 3.65 4.12 3dquA1 ASN 212 H -0.04 0.04 -0.35 -0.55 8.53 7.63 3dquA1 ASN 212 HA -0.03 0.22 0.74 -0.75 4.76 4.94 3dquA1 ASN 212 HB2 -0.05 -0.02 0.01 -0.04 2.88 2.78 3dquA1 ASN 212 HB3 -0.04 0.01 0.12 -0.04 2.79 2.83 3dquA1 ASN 212 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.95 3dquA1 ASN 212 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.66 3dquA1 GLU 213 H -0.11 0.48 -0.31 -0.55 8.60 8.11 3dquA1 GLU 213 HA -0.14 0.06 0.67 -0.75 4.29 4.13 3dquA1 GLU 213 HB2 -0.37 -0.08 -0.01 -0.04 2.09 1.59 3dquA1 GLU 213 HB3 -0.80 0.09 0.17 -0.04 1.99 1.41 3dquA1 GLU 213 HG2 -0.82 -0.00 -0.06 -0.04 2.34 1.42 3dquA1 GLU 213 HG3 -0.43 0.15 -0.15 -0.04 2.34 1.87 3dquA1 LYS 214 H -0.05 0.12 0.18 -0.55 8.42 8.11 3dquA1 LYS 214 HA 0.02 0.21 0.82 -0.75 4.32 4.62 3dquA1 LYS 214 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 3dquA1 LYS 214 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 3dquA1 LYS 214 HG2 -0.02 0.02 0.01 -0.04 1.46 1.44 3dquA1 LYS 214 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 3dquA1 LYS 214 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 3dquA1 LYS 214 HD3 -0.00 0.06 -0.11 -0.04 1.68 1.59 3dquA1 LYS 214 HE2 -0.02 0.07 -0.22 -0.04 2.99 2.78 3dquA1 LYS 214 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3dquA1 ARG 215 H -0.03 -0.04 -0.03 -0.55 8.46 7.82 3dquA1 ARG 215 HA 0.08 0.11 0.64 -0.75 4.34 4.41 3dquA1 ARG 215 HB2 0.02 -0.06 0.04 -0.04 1.90 1.86 3dquA1 ARG 215 HB3 0.11 0.16 0.12 -0.04 1.80 2.15 3dquA1 ARG 215 HG2 0.05 0.05 0.05 -0.04 1.67 1.78 3dquA1 ARG 215 HG3 0.01 -0.11 -0.00 -0.04 1.67 1.53 3dquA1 ARG 215 HD2 0.04 0.05 0.01 -0.04 3.22 3.28 3dquA1 ARG 215 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 3dquA1 ASP 216 H 0.17 0.17 0.21 -0.55 8.40 8.40 3dquA1 ASP 216 HA 0.25 0.09 0.60 -0.75 4.63 4.83 3dquA1 ASP 216 HB2 0.16 0.02 0.19 -0.04 2.71 3.04 3dquA1 ASP 216 HB3 0.29 0.05 0.30 -0.04 2.70 3.30 3dquA1 HIS 217 H 0.01 0.27 0.28 -0.55 8.41 8.42 3dquA1 HIS 217 HA -0.27 0.10 0.84 -0.75 4.63 4.54 3dquA1 HIS 217 HB2 -0.18 0.17 0.16 -0.04 3.26 3.37 3dquA1 HIS 217 HB3 -0.03 -0.05 -0.40 -0.04 3.20 2.68 3dquA1 HIS 217 HD2 -0.15 -0.01 -0.17 -0.04 6.97 6.60 3dquA1 HIS 217 HE1 -0.06 0.18 0.08 -0.04 7.75 7.91 3dquA1 MET 218 H -0.59 0.55 0.34 -0.55 8.47 8.22 3dquA1 MET 218 HA -0.46 0.22 0.72 -0.75 4.52 4.25 3dquA1 MET 218 HB2 -1.11 0.01 -0.07 -0.04 2.15 0.94 3dquA1 MET 218 HB3 -0.71 -0.06 -0.01 -0.04 2.03 1.21 3dquA1 MET 218 HG2 -0.00 -0.01 -0.57 -0.04 2.63 2.00 3dquA1 MET 218 HG3 -0.05 0.04 -0.06 -0.04 2.56 2.45 3dquA1 MET 218 HE3 0.19 -0.01 -0.24 -0.04 2.10 2.00 3dquA1 VAL 219 H -0.03 0.65 0.28 -0.55 8.24 8.59 3dquA1 VAL 219 HA -0.06 0.23 1.07 -0.75 4.13 4.62 3dquA1 VAL 219 HB 0.02 -0.10 -0.11 -0.04 2.12 1.89 3dquA1 VAL 219 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 3dquA1 VAL 219 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 3dquA1 LEU 220 H -0.02 0.85 0.35 -0.55 8.37 9.00 3dquA1 LEU 220 HA 0.00 0.23 0.91 -0.75 4.35 4.74 3dquA1 LEU 220 HB2 0.16 -0.05 -0.19 -0.04 1.64 1.51 3dquA1 LEU 220 HB3 0.24 0.00 0.02 -0.04 1.64 1.86 3dquA1 LEU 220 HG 0.05 0.00 -0.41 -0.04 1.64 1.24 3dquA1 LEU 220 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 3dquA1 LEU 220 HD23 0.19 -0.00 -0.20 -0.04 0.89 0.84 3dquA1 LEU 221 H -0.02 0.67 0.35 -0.55 8.37 8.83 3dquA1 LEU 221 HA -0.11 0.31 1.01 -0.75 4.35 4.80 3dquA1 LEU 221 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 3dquA1 LEU 221 HB3 -0.00 -0.00 0.16 -0.04 1.64 1.75 3dquA1 LEU 221 HG -0.04 -0.02 -0.29 -0.04 1.64 1.25 3dquA1 LEU 221 HD13 -0.37 0.03 -0.02 -0.04 0.93 0.53 3dquA1 LEU 221 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 3dquA1 GLU 222 H -0.23 0.63 0.31 -0.55 8.60 8.77 3dquA1 GLU 222 HA -0.03 0.30 1.17 -0.75 4.29 4.98 3dquA1 GLU 222 HB2 -0.06 -0.04 -0.01 -0.04 2.09 1.94 3dquA1 GLU 222 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 3dquA1 GLU 222 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.19 3dquA1 GLU 222 HG3 0.02 -0.07 -0.35 -0.04 2.34 1.89 3dquA1 PHE 223 H 0.12 0.48 0.32 -0.55 8.34 8.71 3dquA1 PHE 223 HA -0.03 0.45 0.90 -0.75 4.62 5.19 3dquA1 PHE 223 HB2 -0.02 -0.11 0.10 -0.04 3.15 3.09 3dquA1 PHE 223 HB3 -0.02 0.04 0.00 -0.04 3.06 3.04 3dquA1 PHE 223 HD2 0.01 0.10 -0.10 -0.04 7.28 7.25 3dquA1 PHE 223 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.23 3dquA1 PHE 223 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.16 3dquA1 VAL 224 H -0.01 0.53 0.31 -0.55 8.24 8.52 3dquA1 VAL 224 HA -0.33 0.42 1.18 -0.75 4.13 4.64 3dquA1 VAL 224 HB -0.26 0.00 -0.06 -0.04 2.12 1.76 3dquA1 VAL 224 HG13 -0.75 -0.02 -0.25 -0.04 0.97 -0.10 3dquA1 VAL 224 HG23 -0.59 0.00 -0.41 -0.04 0.95 -0.09 3dquA1 THR 225 H -0.19 0.46 0.29 -0.55 8.28 8.28 3dquA1 THR 225 HA -0.15 0.23 1.12 -0.75 4.39 4.84 3dquA1 THR 225 HB -0.09 -0.11 0.10 -0.04 4.32 4.18 3dquA1 THR 225 HG23 -0.09 0.07 -0.02 -0.04 1.22 1.14 3dquA1 ALA 226 H -0.37 0.64 0.28 -0.55 8.40 8.40 3dquA1 ALA 226 HA -0.39 0.21 0.86 -0.75 4.34 4.27 3dquA1 ALA 226 HB3 -1.00 -0.02 0.12 -0.04 1.41 0.47 3dquA1 ALA 227 H -0.53 0.75 0.47 -0.55 8.40 8.54 3dquA1 ALA 227 HA -0.23 0.06 0.48 -0.75 4.34 3.91 3dquA1 ALA 227 HB3 -0.44 0.01 -0.03 -0.04 1.41 0.91 3dquA1 GLY 228 H -0.06 0.14 0.11 -0.55 8.43 8.07 3dquA1 GLY 228 HA2 0.21 0.01 0.29 -0.51 4.01 4.01 3dquA1 GLY 228 HA3 0.14 0.13 0.54 -0.51 4.01 4.31 3dquA1 ILE 229 H 0.02 0.05 -0.20 -0.55 8.25 7.57 3dquA1 ILE 229 HA 0.06 0.12 0.57 -0.75 4.18 4.16 3dquA1 ILE 229 HB -0.06 -0.04 0.02 -0.04 1.89 1.77 3dquA1 ILE 229 HG12 -0.07 -0.02 0.07 -0.04 1.49 1.43 3dquA1 ILE 229 HG13 -0.02 0.11 -0.28 -0.04 1.21 0.98 3dquA1 ILE 229 HG23 0.12 0.00 -0.06 -0.04 0.93 0.94 3dquA1 ILE 229 HD13 -0.52 0.01 -0.14 -0.04 0.88 0.18 3dquA1 THR 230 H 0.07 0.16 -0.06 -0.55 8.28 7.90 3dquA1 THR 230 HA 0.07 0.06 -0.22 -0.75 4.39 3.55 3dquA1 THR 230 HB 0.00 0.04 0.02 -0.04 4.32 4.34 3dquA1 THR 230 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19