============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 11 0.900 -25.629 7.330 23.753 -99.200 -91.000 PHE 17 1.000 -26.770 16.482 18.717 -99.200 -91.000 TYR 19 0.840 -33.706 8.803 23.228 -99.200 -91.000 TRP 34 1.040 -40.936 9.004 5.230 -99.200 -91.000 TRP6 34 1.020 -39.633 7.305 4.213 -99.200 -91.000 TYR 42 0.840 -25.926 0.344 24.696 -99.200 -91.000 PHE 46 1.000 -29.994 -7.593 18.912 -99.200 -91.000 PHE 65 1.000 -22.717 -23.910 15.957 -99.200 -91.000 TYR 67 0.840 -24.251 -18.113 14.029 -99.200 -91.000 TYR 75 0.840 -33.828 -16.521 6.414 -99.200 -91.000 HIS 88 0.900 -33.864 -12.273 10.023 -99.200 -91.000 PHE 99 1.000 -27.947 0.496 10.045 -99.200 -91.000 PHE 101 1.000 -22.471 4.288 13.959 -99.200 -91.000 TRP 105 1.040 -11.917 1.825 21.187 -99.200 -91.000 TRP6 105 1.020 -9.766 2.814 21.282 -99.200 -91.000 PHE 106 1.000 -9.601 5.643 14.129 -99.200 -91.000 TRP 115 1.040 -29.788 -5.377 14.601 -99.200 -91.000 TRP6 115 1.020 -29.810 -4.679 12.357 -99.200 -91.000 PHE 116 1.000 -24.193 -3.512 11.187 -99.200 -91.000 PHE 124 1.000 -33.564 -11.042 6.180 -99.200 -91.000 TYR 126 0.840 -24.326 -13.132 3.631 -99.200 -91.000 TYR 128 0.840 -19.607 -16.665 -0.848 -99.200 -91.000 TYR 132 0.840 -20.024 -6.354 -2.722 -99.200 -91.000 PHE 137 1.000 -31.603 -6.827 3.147 -99.200 -91.000 TYR 155 0.840 -12.121 11.260 12.653 -99.200 -91.000 HIS 161 0.900 -7.978 10.350 15.333 -99.200 -91.000 TRP 169 1.040 -13.969 -0.124 1.473 -99.200 -91.000 TRP6 169 1.020 -15.009 0.276 -0.612 -99.200 -91.000 PHE 178 1.000 -21.344 -9.531 1.264 -99.200 -91.000 PHE 181 1.000 -29.793 -2.118 3.476 -99.200 -91.000 TYR 190 0.840 -16.108 15.020 11.336 -99.200 -91.000 HIS 194 0.900 -14.273 19.531 21.742 -99.200 -91.000 TRP 207 1.040 -31.255 13.691 11.897 -99.200 -91.000 TRP6 207 1.020 -30.654 12.444 9.983 -99.200 -91.000 TRP 215 1.040 -37.610 6.896 -1.937 -99.200 -91.000 TRP6 215 1.020 -36.790 4.925 -0.916 -99.200 -91.000 TYR 221 0.840 -18.601 4.696 -8.964 -99.200 -91.000 PHE 222 1.000 -20.584 1.965 -1.849 -99.200 -91.000 PHE 228 1.000 -15.247 -6.181 -9.308 -99.200 -91.000 PHE 232 1.000 -16.667 -19.621 -4.540 -99.200 -91.000 PHE 236 1.000 -16.430 -14.856 -6.287 -99.200 -91.000 PHE 251 1.000 -8.348 11.260 -9.344 -99.200 -91.000 HIS 257 0.900 -13.434 -2.516 -5.843 -99.200 -91.000 HIS 258 0.900 -5.734 0.973 -3.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxqA1 ALA 1 HA -0.18 -0.03 0.19 -0.75 4.34 3.57 1dxqA1 ALA 1 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1dxqA1 ALA 2 H -0.43 0.17 0.11 -0.55 8.40 7.70 1dxqA1 ALA 2 HA -1.47 0.06 0.72 -0.75 4.34 2.89 1dxqA1 ALA 2 HB3 -1.09 -0.00 0.04 -0.04 1.41 0.32 1dxqA1 ARG 3 H -2.07 0.07 0.04 -0.55 8.46 5.95 1dxqA1 ARG 3 HA -0.45 0.16 0.58 -0.75 4.34 3.88 1dxqA1 ARG 3 HB2 -0.46 0.06 -0.03 -0.04 1.90 1.43 1dxqA1 ARG 3 HB3 -0.22 -0.11 0.23 -0.04 1.80 1.66 1dxqA1 ARG 3 HG2 -0.39 0.32 -0.32 -0.04 1.67 1.24 1dxqA1 ARG 3 HG3 -0.23 -0.05 -0.05 -0.04 1.67 1.30 1dxqA1 ARG 3 HD2 -0.16 -0.09 0.06 -0.04 3.22 2.99 1dxqA1 ARG 3 HD3 -0.26 0.09 0.21 -0.04 3.22 3.22 1dxqA1 ARG 4 H -0.10 0.24 0.22 -0.55 8.46 8.27 1dxqA1 ARG 4 HA 0.17 0.28 1.05 -0.75 4.34 5.08 1dxqA1 ARG 4 HB2 0.05 0.28 0.15 -0.04 1.90 2.34 1dxqA1 ARG 4 HB3 0.08 -0.04 -0.11 -0.04 1.80 1.69 1dxqA1 ARG 4 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.65 1dxqA1 ARG 4 HG3 -0.01 -0.09 -0.05 -0.04 1.67 1.47 1dxqA1 ARG 4 HD2 0.02 0.23 0.05 -0.04 3.22 3.48 1dxqA1 ARG 4 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.09 1dxqA1 ALA 5 H 0.17 0.65 0.42 -0.55 8.40 9.10 1dxqA1 ALA 5 HA 0.12 0.09 1.07 -0.75 4.34 4.86 1dxqA1 ALA 5 HB3 -0.17 0.00 -0.01 -0.04 1.41 1.19 1dxqA1 LEU 6 H -0.02 0.68 0.43 -0.55 8.37 8.91 1dxqA1 LEU 6 HA -0.04 0.24 1.07 -0.75 4.35 4.86 1dxqA1 LEU 6 HB2 0.03 0.07 -0.07 -0.04 1.64 1.62 1dxqA1 LEU 6 HB3 -0.05 0.00 0.11 -0.04 1.64 1.67 1dxqA1 LEU 6 HG -0.21 -0.09 -0.36 -0.04 1.64 0.95 1dxqA1 LEU 6 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 1dxqA1 LEU 6 HD23 0.12 0.00 -0.19 -0.04 0.89 0.78 1dxqA1 ILE 7 H -0.11 0.65 0.36 -0.55 8.25 8.60 1dxqA1 ILE 7 HA -0.21 0.29 1.17 -0.75 4.18 4.67 1dxqA1 ILE 7 HB -0.11 -0.05 0.18 -0.04 1.89 1.87 1dxqA1 ILE 7 HG12 -0.13 0.05 -0.13 -0.04 1.49 1.24 1dxqA1 ILE 7 HG13 -0.13 0.03 -0.27 -0.04 1.21 0.80 1dxqA1 ILE 7 HG23 -0.09 -0.03 -0.20 -0.04 0.93 0.57 1dxqA1 ILE 7 HD13 -0.12 -0.00 -0.11 -0.04 0.88 0.60 1dxqA1 VAL 8 H -0.40 0.81 0.35 -0.55 8.24 8.46 1dxqA1 VAL 8 HA -0.30 0.08 0.93 -0.75 4.13 4.08 1dxqA1 VAL 8 HB -0.49 -0.04 0.14 -0.04 2.12 1.70 1dxqA1 VAL 8 HG13 -0.78 0.01 -0.03 -0.04 0.97 0.12 1dxqA1 VAL 8 HG23 -0.77 0.03 -0.13 -0.04 0.95 0.03 1dxqA1 LEU 9 H -0.12 0.28 0.19 -0.55 8.37 8.17 1dxqA1 LEU 9 HA 0.02 0.36 1.09 -0.75 4.35 5.07 1dxqA1 LEU 9 HB2 -0.02 0.08 -0.07 -0.04 1.64 1.58 1dxqA1 LEU 9 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 1dxqA1 LEU 9 HG 0.14 -0.16 -0.28 -0.04 1.64 1.29 1dxqA1 LEU 9 HD13 0.04 0.04 -0.15 -0.04 0.93 0.82 1dxqA1 LEU 9 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.96 1dxqA1 ALA 10 H 0.13 0.59 0.21 -0.55 8.40 8.79 1dxqA1 ALA 10 HA 0.21 0.06 0.94 -0.75 4.34 4.79 1dxqA1 ALA 10 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 1dxqA1 HIS 11 H 0.21 0.25 -0.09 -0.55 8.41 8.24 1dxqA1 HIS 11 HA -0.25 0.06 0.61 -0.75 4.63 4.29 1dxqA1 HIS 11 HB2 0.01 0.11 -0.30 -0.04 3.26 3.04 1dxqA1 HIS 11 HB3 0.00 0.05 -0.10 -0.04 3.20 3.11 1dxqA1 HIS 11 HD2 -0.01 0.08 0.07 -0.04 6.97 7.06 1dxqA1 HIS 11 HE1 -0.08 0.02 0.05 -0.04 7.75 7.70 1dxqA1 SER 12 H -1.00 0.15 0.13 -0.55 8.46 7.19 1dxqA1 SER 12 HA -0.34 0.11 0.44 -0.75 4.49 3.94 1dxqA1 SER 12 HB2 -0.19 0.08 0.02 -0.04 3.95 3.81 1dxqA1 SER 12 HB3 -0.96 0.03 0.09 -0.04 3.93 3.04 1dxqA1 GLU 13 H 0.25 0.01 -0.07 -0.55 8.60 8.24 1dxqA1 GLU 13 HA -0.05 0.26 0.87 -0.75 4.29 4.62 1dxqA1 GLU 13 HB2 0.24 -0.06 0.05 -0.04 2.09 2.28 1dxqA1 GLU 13 HB3 0.01 -0.06 0.02 -0.04 1.99 1.91 1dxqA1 GLU 13 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1dxqA1 GLU 13 HG3 0.03 0.08 -0.02 -0.04 2.34 2.39 1dxqA1 LYS 14 H -0.17 0.26 0.18 -0.55 8.42 8.13 1dxqA1 LYS 14 HA -1.02 0.13 0.53 -0.75 4.32 3.21 1dxqA1 LYS 14 HB2 -0.42 0.06 0.09 -0.04 1.87 1.56 1dxqA1 LYS 14 HB3 -0.26 0.02 0.05 -0.04 1.79 1.56 1dxqA1 LYS 14 HG2 -0.27 0.02 0.01 -0.04 1.46 1.17 1dxqA1 LYS 14 HG3 -1.59 -0.01 0.12 -0.04 1.46 -0.06 1dxqA1 LYS 14 HD2 -0.15 0.02 0.01 -0.04 1.69 1.53 1dxqA1 LYS 14 HD3 -0.05 0.03 0.01 -0.04 1.68 1.62 1dxqA1 LYS 14 HE2 -0.54 -0.02 -0.00 -0.04 2.99 2.39 1dxqA1 LYS 14 HE3 -0.33 -0.02 0.00 -0.04 2.99 2.60 1dxqA1 THR 15 H -0.11 -0.03 -0.27 -0.55 8.28 7.32 1dxqA1 THR 15 HA -0.04 0.28 0.72 -0.75 4.39 4.59 1dxqA1 THR 15 HB -0.01 0.06 0.13 -0.04 4.32 4.45 1dxqA1 THR 15 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.10 1dxqA1 SER 16 H -0.14 0.20 -0.50 -0.55 8.46 7.47 1dxqA1 SER 16 HA -0.03 0.26 0.71 -0.75 4.49 4.67 1dxqA1 SER 16 HB2 -0.40 -0.11 0.12 -0.04 3.95 3.53 1dxqA1 SER 16 HB3 -0.28 0.03 0.03 -0.04 3.93 3.67 1dxqA1 PHE 17 H 0.09 0.20 0.15 -0.55 8.34 8.22 1dxqA1 PHE 17 HA -0.05 0.17 0.44 -0.75 4.62 4.43 1dxqA1 PHE 17 HB2 -0.06 0.09 0.10 -0.04 3.15 3.23 1dxqA1 PHE 17 HB3 -0.09 -0.02 0.03 -0.04 3.06 2.93 1dxqA1 PHE 17 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.08 1dxqA1 PHE 17 HE2 -0.08 0.06 -0.06 -0.04 7.38 7.25 1dxqA1 PHE 17 HZ -0.04 0.11 0.01 -0.04 7.32 7.36 1dxqA1 ASN 18 H -0.12 0.04 -0.18 -0.55 8.53 7.72 1dxqA1 ASN 18 HA -0.14 0.14 0.26 -0.75 4.76 4.27 1dxqA1 ASN 18 HB2 -0.33 -0.08 0.00 -0.04 2.88 2.43 1dxqA1 ASN 18 HB3 -0.06 0.08 -0.20 -0.04 2.79 2.57 1dxqA1 ASN 18 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 1dxqA1 ASN 18 HD22 0.12 -0.05 0.00 -0.04 7.74 7.78 1dxqA1 TYR 19 H -0.11 0.10 -0.57 -0.55 8.29 7.16 1dxqA1 TYR 19 HA -0.11 0.09 0.41 -0.75 4.56 4.19 1dxqA1 TYR 19 HB2 -0.16 0.03 0.06 -0.04 3.06 2.94 1dxqA1 TYR 19 HB3 -0.13 0.22 -0.05 -0.04 2.98 2.97 1dxqA1 TYR 19 HD2 -0.05 0.04 -0.07 -0.04 7.15 7.03 1dxqA1 TYR 19 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1dxqA1 ALA 20 H -0.12 0.29 -0.24 -0.55 8.40 7.77 1dxqA1 ALA 20 HA -0.13 0.05 0.40 -0.75 4.34 3.90 1dxqA1 ALA 20 HB3 -0.39 0.05 0.12 -0.04 1.41 1.15 1dxqA1 MET 21 H -0.53 0.78 -0.03 -0.55 8.47 8.14 1dxqA1 MET 21 HA -0.12 -0.00 0.28 -0.75 4.52 3.92 1dxqA1 MET 21 HB2 -0.29 0.06 0.01 -0.04 2.15 1.89 1dxqA1 MET 21 HB3 -0.35 0.00 -0.06 -0.04 2.03 1.58 1dxqA1 MET 21 HG2 -1.03 0.03 -0.01 -0.04 2.63 1.58 1dxqA1 MET 21 HG3 -0.30 -0.06 -0.13 -0.04 2.56 2.03 1dxqA1 MET 21 HE3 -0.98 0.01 -0.08 -0.04 2.10 1.01 1dxqA1 LYS 22 H -0.20 0.14 -1.12 -0.55 8.42 6.69 1dxqA1 LYS 22 HA -0.04 0.03 0.42 -0.75 4.32 3.98 1dxqA1 LYS 22 HB2 -0.17 0.06 0.11 -0.04 1.87 1.83 1dxqA1 LYS 22 HB3 -0.48 0.17 0.18 -0.04 1.79 1.63 1dxqA1 LYS 22 HG2 -0.12 -0.01 -0.05 -0.04 1.46 1.24 1dxqA1 LYS 22 HG3 -0.13 -0.10 -0.06 -0.04 1.46 1.14 1dxqA1 LYS 22 HD2 -0.28 0.06 -0.47 -0.04 1.69 0.96 1dxqA1 LYS 22 HD3 -0.15 -0.01 -0.13 -0.04 1.68 1.34 1dxqA1 LYS 22 HE2 -0.12 -0.08 -0.04 -0.04 2.99 2.70 1dxqA1 LYS 22 HE3 -0.79 0.03 -0.02 -0.04 2.99 2.17 1dxqA1 GLU 23 H -0.33 0.55 0.15 -0.55 8.60 8.43 1dxqA1 GLU 23 HA -0.19 -0.00 0.40 -0.75 4.29 3.75 1dxqA1 GLU 23 HB2 -0.16 0.06 0.17 -0.04 2.09 2.12 1dxqA1 GLU 23 HB3 -0.12 -0.03 0.03 -0.04 1.99 1.83 1dxqA1 GLU 23 HG2 -0.63 0.16 0.12 -0.04 2.34 1.95 1dxqA1 GLU 23 HG3 -0.18 -0.02 0.03 -0.04 2.34 2.13 1dxqA1 ALA 24 H -0.08 0.66 -0.19 -0.55 8.40 8.24 1dxqA1 ALA 24 HA -0.08 -0.00 0.30 -0.75 4.34 3.80 1dxqA1 ALA 24 HB3 0.09 0.02 0.01 -0.04 1.41 1.49 1dxqA1 ALA 25 H 0.01 0.42 -0.21 -0.55 8.40 8.08 1dxqA1 ALA 25 HA -0.66 0.00 0.32 -0.75 4.34 3.25 1dxqA1 ALA 25 HB3 -0.11 0.03 0.06 -0.04 1.41 1.35 1dxqA1 VAL 26 H -0.14 0.52 -0.15 -0.55 8.24 7.92 1dxqA1 VAL 26 HA -0.15 -0.02 0.32 -0.75 4.13 3.53 1dxqA1 VAL 26 HB -0.12 0.08 0.17 -0.04 2.12 2.22 1dxqA1 VAL 26 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1dxqA1 VAL 26 HG23 -0.11 0.01 -0.04 -0.04 0.95 0.77 1dxqA1 GLU 27 H -0.12 0.85 -0.00 -0.55 8.60 8.78 1dxqA1 GLU 27 HA -0.07 -0.04 0.37 -0.75 4.29 3.80 1dxqA1 GLU 27 HB2 -0.07 -0.09 0.07 -0.04 2.09 1.96 1dxqA1 GLU 27 HB3 -0.10 0.16 0.17 -0.04 1.99 2.18 1dxqA1 GLU 27 HG2 -0.07 0.05 -0.39 -0.04 2.34 1.89 1dxqA1 GLU 27 HG3 -0.05 -0.05 -0.03 -0.04 2.34 2.18 1dxqA1 ALA 28 H -0.19 0.71 -0.13 -0.55 8.40 8.24 1dxqA1 ALA 28 HA -0.12 -0.04 0.39 -0.75 4.34 3.81 1dxqA1 ALA 28 HB3 -0.30 0.01 0.10 -0.04 1.41 1.17 1dxqA1 LEU 29 H -0.29 0.73 0.07 -0.55 8.37 8.34 1dxqA1 LEU 29 HA -0.30 0.04 0.32 -0.75 4.35 3.66 1dxqA1 LEU 29 HB2 -0.27 0.08 0.07 -0.04 1.64 1.47 1dxqA1 LEU 29 HB3 -0.28 -0.06 -0.14 -0.04 1.64 1.12 1dxqA1 LEU 29 HG -0.89 -0.04 -0.08 -0.04 1.64 0.58 1dxqA1 LEU 29 HD13 -1.25 -0.01 -0.03 -0.04 0.93 -0.40 1dxqA1 LEU 29 HD23 -0.48 -0.01 -0.08 -0.04 0.89 0.28 1dxqA1 LYS 30 H -0.07 0.61 -0.25 -0.55 8.42 8.16 1dxqA1 LYS 30 HA 0.07 0.10 0.35 -0.75 4.32 4.09 1dxqA1 LYS 30 HB2 -0.03 0.15 0.14 -0.04 1.87 2.09 1dxqA1 LYS 30 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.66 1dxqA1 LYS 30 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1dxqA1 LYS 30 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 1dxqA1 LYS 30 HD2 -0.04 -0.02 -0.16 -0.04 1.69 1.43 1dxqA1 LYS 30 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 1dxqA1 LYS 30 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1dxqA1 LYS 30 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1dxqA1 LYS 31 H -0.02 0.51 -0.08 -0.55 8.42 8.28 1dxqA1 LYS 31 HA 0.00 -0.03 0.44 -0.75 4.32 3.98 1dxqA1 LYS 31 HB2 -0.02 0.20 0.18 -0.04 1.87 2.19 1dxqA1 LYS 31 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.69 1dxqA1 LYS 31 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.39 1dxqA1 LYS 31 HG3 -0.03 0.18 0.11 -0.04 1.46 1.68 1dxqA1 LYS 31 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.60 1dxqA1 LYS 31 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1dxqA1 LYS 31 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1dxqA1 LYS 31 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1dxqA1 ARG 32 H 0.08 0.39 -0.30 -0.55 8.46 8.08 1dxqA1 ARG 32 HA 0.07 0.04 0.55 -0.75 4.34 4.23 1dxqA1 ARG 32 HB2 0.42 0.05 0.10 -0.04 1.90 2.43 1dxqA1 ARG 32 HB3 0.21 -0.03 0.19 -0.04 1.80 2.13 1dxqA1 ARG 32 HG2 0.03 0.13 0.00 -0.04 1.67 1.79 1dxqA1 ARG 32 HG3 0.07 -0.02 -0.04 -0.04 1.67 1.63 1dxqA1 ARG 32 HD2 0.04 0.02 -0.07 -0.04 3.22 3.17 1dxqA1 ARG 32 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.09 1dxqA1 GLY 33 H 0.06 0.39 -0.87 -0.55 8.43 7.46 1dxqA1 GLY 33 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1dxqA1 GLY 33 HA3 -0.04 -0.05 0.38 -0.51 4.01 3.79 1dxqA1 TRP 34 H 0.35 0.48 -0.20 -0.55 7.97 8.05 1dxqA1 TRP 34 HA -0.08 0.15 0.46 -0.75 4.62 4.39 1dxqA1 TRP 34 HB2 -0.08 -0.07 -0.30 -0.04 3.23 2.74 1dxqA1 TRP 34 HB3 -0.08 -0.11 -0.03 -0.04 3.23 2.97 1dxqA1 TRP 34 HD1 -0.07 0.14 -0.07 -0.04 7.22 7.18 1dxqA1 TRP 34 HE1 -0.05 0.03 -0.00 -0.04 10.20 10.13 1dxqA1 TRP 34 HE3 -0.10 0.07 -0.44 -0.04 7.59 7.08 1dxqA1 TRP 34 HZ2 0.03 -0.04 -0.02 -0.04 7.44 7.37 1dxqA1 TRP 34 HZ3 -0.15 0.14 -0.19 -0.04 7.13 6.90 1dxqA1 TRP 34 HH2 -0.11 0.07 -0.04 -0.04 7.19 7.08 1dxqA1 GLU 35 H 0.27 0.64 0.30 -0.55 8.60 9.27 1dxqA1 GLU 35 HA 0.06 0.13 0.83 -0.75 4.29 4.56 1dxqA1 GLU 35 HB2 0.01 0.08 -0.08 -0.04 2.09 2.06 1dxqA1 GLU 35 HB3 0.05 -0.09 0.12 -0.04 1.99 2.02 1dxqA1 GLU 35 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.19 1dxqA1 GLU 35 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1dxqA1 VAL 36 H 0.04 0.16 0.04 -0.55 8.24 7.94 1dxqA1 VAL 36 HA 0.03 0.28 0.99 -0.75 4.13 4.67 1dxqA1 VAL 36 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 1dxqA1 VAL 36 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.66 1dxqA1 VAL 36 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 1dxqA1 LEU 37 H -0.00 0.76 0.51 -0.55 8.37 9.10 1dxqA1 LEU 37 HA 0.01 0.12 0.87 -0.75 4.35 4.59 1dxqA1 LEU 37 HB2 0.02 0.04 0.14 -0.04 1.64 1.80 1dxqA1 LEU 37 HB3 0.03 -0.03 0.02 -0.04 1.64 1.61 1dxqA1 LEU 37 HG 0.04 0.03 -0.23 -0.04 1.64 1.44 1dxqA1 LEU 37 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 1dxqA1 LEU 37 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1dxqA1 GLU 38 H -0.00 0.22 0.20 -0.55 8.60 8.48 1dxqA1 GLU 38 HA -0.07 0.27 1.24 -0.75 4.29 4.99 1dxqA1 GLU 38 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.01 1dxqA1 GLU 38 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.97 1dxqA1 GLU 38 HG2 -0.05 0.10 -0.51 -0.04 2.34 1.84 1dxqA1 GLU 38 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.15 1dxqA1 SER 39 H -0.11 0.57 0.20 -0.55 8.46 8.58 1dxqA1 SER 39 HA -0.02 0.22 0.84 -0.75 4.49 4.77 1dxqA1 SER 39 HB2 -0.26 -0.01 0.12 -0.04 3.95 3.76 1dxqA1 SER 39 HB3 -0.22 -0.03 0.12 -0.04 3.93 3.76 1dxqA1 ASP 40 H 0.00 0.25 -0.07 -0.55 8.40 8.03 1dxqA1 ASP 40 HA 0.01 0.07 0.71 -0.75 4.63 4.67 1dxqA1 ASP 40 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 1dxqA1 ASP 40 HB3 0.07 -0.00 0.23 -0.04 2.70 2.96 1dxqA1 LEU 41 H -0.05 0.55 0.38 -0.55 8.37 8.71 1dxqA1 LEU 41 HA 0.02 0.05 0.23 -0.75 4.35 3.91 1dxqA1 LEU 41 HB2 -0.01 -0.09 0.14 -0.04 1.64 1.64 1dxqA1 LEU 41 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.54 1dxqA1 LEU 41 HG -0.30 0.17 0.14 -0.04 1.64 1.61 1dxqA1 LEU 41 HD13 -0.33 0.01 -0.14 -0.04 0.93 0.43 1dxqA1 LEU 41 HD23 -0.63 -0.01 -0.06 -0.04 0.89 0.15 1dxqA1 TYR 42 H 0.27 0.09 -0.10 -0.55 8.29 8.00 1dxqA1 TYR 42 HA 0.06 0.12 0.37 -0.75 4.56 4.35 1dxqA1 TYR 42 HB2 0.05 0.02 -0.11 -0.04 3.06 2.97 1dxqA1 TYR 42 HB3 0.03 0.11 -0.11 -0.04 2.98 2.97 1dxqA1 TYR 42 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1dxqA1 TYR 42 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 1dxqA1 ALA 43 H 0.16 0.02 -0.30 -0.55 8.40 7.73 1dxqA1 ALA 43 HA 0.09 0.07 0.42 -0.75 4.34 4.18 1dxqA1 ALA 43 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1dxqA1 MET 44 H 0.09 0.66 0.03 -0.55 8.47 8.70 1dxqA1 MET 44 HA 0.08 0.02 0.27 -0.75 4.52 4.14 1dxqA1 MET 44 HB2 0.16 -0.03 -0.05 -0.04 2.15 2.19 1dxqA1 MET 44 HB3 0.16 -0.00 0.01 -0.04 2.03 2.16 1dxqA1 MET 44 HG2 0.09 0.03 0.01 -0.04 2.63 2.71 1dxqA1 MET 44 HG3 0.07 -0.04 0.02 -0.04 2.56 2.57 1dxqA1 MET 44 HE3 0.19 0.01 -0.06 -0.04 2.10 2.20 1dxqA1 ASN 45 H 0.09 0.11 -1.35 -0.55 8.53 6.83 1dxqA1 ASN 45 HA 0.03 0.01 0.28 -0.75 4.76 4.32 1dxqA1 ASN 45 HB2 0.04 0.06 -0.40 -0.04 2.88 2.54 1dxqA1 ASN 45 HB3 0.02 -0.08 0.27 -0.04 2.79 2.95 1dxqA1 ASN 45 HD21 0.02 -0.08 0.03 -0.04 7.03 6.97 1dxqA1 ASN 45 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1dxqA1 PHE 46 H 0.19 0.37 -0.24 -0.55 8.34 8.11 1dxqA1 PHE 46 HA 0.03 0.03 0.24 -0.75 4.62 4.16 1dxqA1 PHE 46 HB2 0.05 -0.04 -0.01 -0.04 3.15 3.12 1dxqA1 PHE 46 HB3 0.00 -0.10 -0.06 -0.04 3.06 2.86 1dxqA1 PHE 46 HD2 0.09 -0.04 -0.23 -0.04 7.28 7.06 1dxqA1 PHE 46 HE2 0.13 0.01 -0.19 -0.04 7.38 7.29 1dxqA1 PHE 46 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 1dxqA1 ASN 47 H -0.85 0.10 0.09 -0.55 8.53 7.33 1dxqA1 ASN 47 HA -0.21 0.13 0.64 -0.75 4.76 4.56 1dxqA1 ASN 47 HB2 -0.22 0.05 0.07 -0.04 2.88 2.73 1dxqA1 ASN 47 HB3 -0.44 -0.03 0.12 -0.04 2.79 2.40 1dxqA1 ASN 47 HD21 -0.10 -0.00 -0.07 -0.04 7.03 6.81 1dxqA1 ASN 47 HD22 -0.15 -0.04 -0.04 -0.04 7.74 7.46 1dxqA1 PRO 48 HA 0.11 0.13 0.45 -0.51 4.44 4.61 1dxqA1 PRO 48 HB2 0.02 -0.01 -0.12 -0.04 2.28 2.14 1dxqA1 PRO 48 HB3 0.04 -0.01 0.00 -0.04 2.02 2.01 1dxqA1 PRO 48 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.97 1dxqA1 PRO 48 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.95 1dxqA1 PRO 48 HD2 -0.10 0.06 0.21 -0.04 3.68 3.81 1dxqA1 PRO 48 HD3 -0.08 0.39 0.25 -0.04 3.65 4.17 1dxqA1 ILE 49 H -0.07 0.08 -0.03 -0.55 8.25 7.68 1dxqA1 ILE 49 HA -0.04 0.07 0.51 -0.75 4.18 3.97 1dxqA1 ILE 49 HB -0.06 -0.02 0.00 -0.04 1.89 1.78 1dxqA1 ILE 49 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.43 1dxqA1 ILE 49 HG13 -0.03 -0.07 -0.01 -0.04 1.21 1.05 1dxqA1 ILE 49 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1dxqA1 ILE 49 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 1dxqA1 ILE 50 H -0.08 0.12 0.16 -0.55 8.25 7.89 1dxqA1 ILE 50 HA -0.13 0.13 0.66 -0.75 4.18 4.09 1dxqA1 ILE 50 HB -0.16 0.05 0.03 -0.04 1.89 1.77 1dxqA1 ILE 50 HG12 -1.14 -0.08 -0.02 -0.04 1.49 0.21 1dxqA1 ILE 50 HG13 -0.20 0.06 -0.05 -0.04 1.21 0.97 1dxqA1 ILE 50 HG23 -0.30 -0.02 -0.07 -0.04 0.93 0.49 1dxqA1 ILE 50 HD13 -0.30 -0.00 -0.10 -0.04 0.88 0.44 1dxqA1 SER 51 H -0.04 0.29 0.24 -0.55 8.46 8.40 1dxqA1 SER 51 HA 0.02 0.15 0.52 -0.75 4.49 4.43 1dxqA1 SER 51 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 1dxqA1 SER 51 HB3 -0.04 0.15 -0.23 -0.04 3.93 3.78 1dxqA1 ARG 52 H -0.09 0.22 0.10 -0.55 8.46 8.13 1dxqA1 ARG 52 HA 0.10 0.11 0.39 -0.75 4.34 4.19 1dxqA1 ARG 52 HB2 -0.37 0.08 0.18 -0.04 1.90 1.75 1dxqA1 ARG 52 HB3 -1.33 0.00 0.09 -0.04 1.80 0.52 1dxqA1 ARG 52 HG2 -0.23 -0.12 0.14 -0.04 1.67 1.43 1dxqA1 ARG 52 HG3 -0.22 0.06 -0.01 -0.04 1.67 1.45 1dxqA1 ARG 52 HD2 -0.86 -0.02 0.02 -0.04 3.22 2.31 1dxqA1 ARG 52 HD3 -0.25 0.02 0.02 -0.04 3.22 2.97 1dxqA1 ASN 53 H 0.02 0.06 -0.95 -0.55 8.53 7.12 1dxqA1 ASN 53 HA -0.02 0.27 0.79 -0.75 4.76 5.05 1dxqA1 ASN 53 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.77 1dxqA1 ASN 53 HB3 -0.02 0.04 0.05 -0.04 2.79 2.81 1dxqA1 ASN 53 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 1dxqA1 ASN 53 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 1dxqA1 ASP 54 H 0.12 0.39 0.11 -0.55 8.40 8.47 1dxqA1 ASP 54 HA 0.04 0.01 0.45 -0.75 4.63 4.38 1dxqA1 ASP 54 HB2 0.30 0.04 0.07 -0.04 2.71 3.08 1dxqA1 ASP 54 HB3 0.15 0.02 0.16 -0.04 2.70 2.99 1dxqA1 ILE 55 H 0.06 0.05 -0.75 -0.55 8.25 7.06 1dxqA1 ILE 55 HA 0.03 0.29 1.07 -0.75 4.18 4.81 1dxqA1 ILE 55 HB 0.06 -0.05 -0.07 -0.04 1.89 1.79 1dxqA1 ILE 55 HG12 0.03 0.05 -0.16 -0.04 1.49 1.37 1dxqA1 ILE 55 HG13 0.01 0.08 -0.08 -0.04 1.21 1.18 1dxqA1 ILE 55 HG23 0.03 0.02 -0.21 -0.04 0.93 0.72 1dxqA1 ILE 55 HD13 0.03 -0.10 -0.31 -0.04 0.88 0.46 1dxqA1 THR 56 H 0.01 0.79 0.28 -0.55 8.28 8.81 1dxqA1 THR 56 HA -0.00 0.10 0.82 -0.75 4.39 4.56 1dxqA1 THR 56 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 1dxqA1 THR 56 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1dxqA1 GLY 57 H -0.00 0.05 0.11 -0.55 8.43 8.04 1dxqA1 GLY 57 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1dxqA1 GLY 57 HA3 -0.00 0.11 0.42 -0.51 4.01 4.02 1dxqA1 GLU 58 H -0.00 0.09 0.14 -0.55 8.60 8.29 1dxqA1 GLU 58 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 1dxqA1 GLU 58 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 1dxqA1 GLU 58 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1dxqA1 GLU 58 HG2 -0.00 0.03 0.08 -0.04 2.34 2.40 1dxqA1 GLU 58 HG3 -0.00 -0.01 0.16 -0.04 2.34 2.44 1dxqA1 LEU 59 H 0.01 0.10 0.10 -0.55 8.37 8.04 1dxqA1 LEU 59 HA 0.05 0.24 0.37 -0.75 4.35 4.25 1dxqA1 LEU 59 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1dxqA1 LEU 59 HB3 0.08 -0.14 -0.04 -0.04 1.64 1.50 1dxqA1 LEU 59 HG -0.04 -0.05 0.02 -0.04 1.64 1.53 1dxqA1 LEU 59 HD13 0.33 -0.01 -0.02 -0.04 0.93 1.20 1dxqA1 LEU 59 HD23 0.01 0.06 -0.08 -0.04 0.89 0.83 1dxqA1 LYS 60 H 0.02 0.17 -0.77 -0.55 8.42 7.29 1dxqA1 LYS 60 HA 0.01 0.03 0.28 -0.75 4.32 3.89 1dxqA1 LYS 60 HB2 0.01 0.08 -0.08 -0.04 1.87 1.84 1dxqA1 LYS 60 HB3 0.03 0.10 -0.04 -0.04 1.79 1.84 1dxqA1 LYS 60 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.32 1dxqA1 LYS 60 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 1dxqA1 LYS 60 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1dxqA1 LYS 60 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1dxqA1 LYS 60 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1dxqA1 LYS 60 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1dxqA1 ASP 61 H 0.05 0.29 0.28 -0.55 8.40 8.47 1dxqA1 ASP 61 HA 0.03 0.17 0.93 -0.75 4.63 5.01 1dxqA1 ASP 61 HB2 0.01 0.06 -0.00 -0.04 2.71 2.74 1dxqA1 ASP 61 HB3 0.02 0.05 0.18 -0.04 2.70 2.91 1dxqA1 SER 62 H 0.05 0.24 -0.22 -0.55 8.46 7.98 1dxqA1 SER 62 HA 0.15 0.13 0.45 -0.75 4.49 4.47 1dxqA1 SER 62 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 1dxqA1 SER 62 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 1dxqA1 LYS 63 H 0.07 0.03 -0.95 -0.55 8.42 7.01 1dxqA1 LYS 63 HA 0.04 0.20 0.75 -0.75 4.32 4.55 1dxqA1 LYS 63 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 1dxqA1 LYS 63 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 1dxqA1 LYS 63 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1dxqA1 LYS 63 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1dxqA1 LYS 63 HD2 0.02 0.08 -0.13 -0.04 1.69 1.61 1dxqA1 LYS 63 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.49 1dxqA1 LYS 63 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1dxqA1 LYS 63 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1dxqA1 ASN 64 H 0.05 0.09 -0.03 -0.55 8.53 8.09 1dxqA1 ASN 64 HA 0.06 0.17 0.62 -0.75 4.76 4.85 1dxqA1 ASN 64 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 1dxqA1 ASN 64 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 1dxqA1 ASN 64 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1dxqA1 ASN 64 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.73 1dxqA1 PHE 65 H 0.21 0.29 -0.59 -0.55 8.34 7.70 1dxqA1 PHE 65 HA 0.01 0.11 0.35 -0.75 4.62 4.34 1dxqA1 PHE 65 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 1dxqA1 PHE 65 HB3 0.03 -0.00 0.03 -0.04 3.06 3.07 1dxqA1 PHE 65 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 1dxqA1 PHE 65 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 1dxqA1 PHE 65 HZ 0.20 0.03 -0.18 -0.04 7.32 7.32 1dxqA1 GLN 66 H -0.61 0.20 0.18 -0.55 8.47 7.69 1dxqA1 GLN 66 HA -0.26 0.15 0.83 -0.75 4.36 4.33 1dxqA1 GLN 66 HB2 -0.18 -0.03 0.19 -0.04 2.15 2.09 1dxqA1 GLN 66 HB3 -0.14 -0.09 0.05 -0.04 2.02 1.80 1dxqA1 GLN 66 HG2 -0.07 0.07 0.02 -0.04 2.40 2.38 1dxqA1 GLN 66 HG3 -0.07 0.25 -0.17 -0.04 2.39 2.35 1dxqA1 GLN 66 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1dxqA1 GLN 66 HE22 -0.03 0.07 0.01 -0.04 7.69 7.70 1dxqA1 TYR 67 H -0.17 0.21 0.07 -0.55 8.29 7.85 1dxqA1 TYR 67 HA -0.41 0.05 0.29 -0.75 4.56 3.73 1dxqA1 TYR 67 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 1dxqA1 TYR 67 HB3 -0.03 0.07 0.04 -0.04 2.98 3.02 1dxqA1 TYR 67 HD2 0.22 -0.02 -0.22 -0.04 7.15 7.09 1dxqA1 TYR 67 HE2 0.10 0.14 -0.04 -0.04 6.85 7.02 1dxqA1 PRO 68 HA 0.05 0.13 0.48 -0.51 4.44 4.58 1dxqA1 PRO 68 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.29 1dxqA1 PRO 68 HB3 0.08 0.08 0.08 -0.04 2.02 2.21 1dxqA1 PRO 68 HG2 0.04 0.07 0.06 -0.04 2.03 2.16 1dxqA1 PRO 68 HG3 0.11 0.10 0.06 -0.04 2.03 2.26 1dxqA1 PRO 68 HD2 -0.05 0.05 -0.04 -0.04 3.68 3.60 1dxqA1 PRO 68 HD3 0.08 0.07 0.13 -0.04 3.65 3.89 1dxqA1 SER 69 H -0.11 0.14 -0.16 -0.55 8.46 7.77 1dxqA1 SER 69 HA -0.07 0.09 0.46 -0.75 4.49 4.22 1dxqA1 SER 69 HB2 -0.07 0.03 0.02 -0.04 3.95 3.88 1dxqA1 SER 69 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.90 1dxqA1 GLU 70 H -0.24 0.51 0.05 -0.55 8.60 8.37 1dxqA1 GLU 70 HA -0.07 0.03 0.37 -0.75 4.29 3.87 1dxqA1 GLU 70 HB2 -0.36 0.03 0.04 -0.04 2.09 1.76 1dxqA1 GLU 70 HB3 0.08 0.01 -0.03 -0.04 1.99 2.00 1dxqA1 GLU 70 HG2 -0.25 0.01 0.16 -0.04 2.34 2.22 1dxqA1 GLU 70 HG3 -0.25 -0.11 -0.01 -0.04 2.34 1.93 1dxqA1 SER 71 H -0.30 0.43 -0.45 -0.55 8.46 7.59 1dxqA1 SER 71 HA -0.14 0.12 0.68 -0.75 4.49 4.39 1dxqA1 SER 71 HB2 -0.19 0.01 0.01 -0.04 3.95 3.75 1dxqA1 SER 71 HB3 -0.96 -0.05 0.03 -0.04 3.93 2.92 1dxqA1 SER 72 H -0.08 0.48 0.13 -0.55 8.46 8.45 1dxqA1 SER 72 HA 0.03 0.16 0.53 -0.75 4.49 4.46 1dxqA1 SER 72 HB2 -0.02 0.08 0.09 -0.04 3.95 4.05 1dxqA1 SER 72 HB3 -0.04 -0.04 0.23 -0.04 3.93 4.04 1dxqA1 LEU 73 H -0.03 0.37 -0.39 -0.55 8.37 7.78 1dxqA1 LEU 73 HA 0.01 0.05 0.49 -0.75 4.35 4.15 1dxqA1 LEU 73 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 1dxqA1 LEU 73 HB3 -0.02 0.11 0.03 -0.04 1.64 1.71 1dxqA1 LEU 73 HG -0.02 -0.05 -0.04 -0.04 1.64 1.48 1dxqA1 LEU 73 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 1dxqA1 LEU 73 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1dxqA1 ALA 74 H -0.01 0.28 -0.22 -0.55 8.40 7.91 1dxqA1 ALA 74 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1dxqA1 ALA 74 HB3 0.01 0.08 0.04 -0.04 1.41 1.51 1dxqA1 TYR 75 H 0.14 0.46 -0.49 -0.55 8.29 7.85 1dxqA1 TYR 75 HA 0.00 -0.01 0.33 -0.75 4.56 4.13 1dxqA1 TYR 75 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 1dxqA1 TYR 75 HB3 -0.01 0.22 0.18 -0.04 2.98 3.33 1dxqA1 TYR 75 HD2 0.03 0.00 -0.05 -0.04 7.15 7.09 1dxqA1 TYR 75 HE2 -0.04 0.05 -0.13 -0.04 6.85 6.69 1dxqA1 LYS 76 H 0.07 0.44 -0.05 -0.55 8.42 8.32 1dxqA1 LYS 76 HA -0.25 0.04 0.39 -0.75 4.32 3.75 1dxqA1 LYS 76 HB2 -0.02 0.05 0.11 -0.04 1.87 1.96 1dxqA1 LYS 76 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.72 1dxqA1 LYS 76 HG2 0.05 -0.02 0.08 -0.04 1.46 1.53 1dxqA1 LYS 76 HG3 0.11 0.27 0.21 -0.04 1.46 2.00 1dxqA1 LYS 76 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 1dxqA1 LYS 76 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1dxqA1 LYS 76 HE2 0.01 0.05 0.03 -0.04 2.99 3.05 1dxqA1 LYS 76 HE3 -0.00 0.03 0.05 -0.04 2.99 3.03 1dxqA1 GLU 77 H -0.04 0.49 -0.39 -0.55 8.60 8.11 1dxqA1 GLU 77 HA -0.05 0.09 0.61 -0.75 4.29 4.19 1dxqA1 GLU 77 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 1dxqA1 GLU 77 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.00 1dxqA1 GLU 77 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1dxqA1 GLU 77 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.22 1dxqA1 GLY 78 H -0.14 0.50 -0.72 -0.55 8.43 7.52 1dxqA1 GLY 78 HA2 -0.11 0.05 0.36 -0.51 4.01 3.80 1dxqA1 GLY 78 HA3 -0.08 -0.04 0.36 -0.51 4.01 3.74 1dxqA1 ARG 79 H -0.02 0.59 -0.32 -0.55 8.46 8.16 1dxqA1 ARG 79 HA -0.01 0.15 0.77 -0.75 4.34 4.48 1dxqA1 ARG 79 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.93 1dxqA1 ARG 79 HB3 -0.00 0.04 0.22 -0.04 1.80 2.01 1dxqA1 ARG 79 HG2 -0.01 -0.07 -0.08 -0.04 1.67 1.47 1dxqA1 ARG 79 HG3 -0.02 0.32 -0.15 -0.04 1.67 1.78 1dxqA1 ARG 79 HD2 -0.00 0.06 0.01 -0.04 3.22 3.24 1dxqA1 ARG 79 HD3 -0.01 -0.08 0.00 -0.04 3.22 3.09 1dxqA1 LEU 80 H -0.00 0.18 -0.45 -0.55 8.37 7.54 1dxqA1 LEU 80 HA 0.02 0.23 0.93 -0.75 4.35 4.78 1dxqA1 LEU 80 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.61 1dxqA1 LEU 80 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 1dxqA1 LEU 80 HG 0.09 -0.08 -0.40 -0.04 1.64 1.21 1dxqA1 LEU 80 HD13 0.28 0.01 -0.04 -0.04 0.93 1.13 1dxqA1 LEU 80 HD23 0.05 0.04 0.03 -0.04 0.89 0.97 1dxqA1 SER 81 H 0.01 0.79 0.29 -0.55 8.46 9.00 1dxqA1 SER 81 HA -0.01 0.10 0.31 -0.75 4.49 4.13 1dxqA1 SER 81 HB2 0.01 0.10 0.21 -0.04 3.95 4.23 1dxqA1 SER 81 HB3 -0.01 -0.14 0.12 -0.04 3.93 3.86 1dxqA1 PRO 82 HA -0.02 0.13 0.47 -0.51 4.44 4.51 1dxqA1 PRO 82 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1dxqA1 PRO 82 HB3 -0.00 0.09 0.14 -0.04 2.02 2.21 1dxqA1 PRO 82 HG2 -0.00 -0.06 0.10 -0.04 2.03 2.02 1dxqA1 PRO 82 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 1dxqA1 PRO 82 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1dxqA1 PRO 82 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1dxqA1 ASP 83 H -0.01 0.16 -0.15 -0.55 8.40 7.85 1dxqA1 ASP 83 HA 0.06 0.10 0.46 -0.75 4.63 4.50 1dxqA1 ASP 83 HB2 0.09 0.02 0.05 -0.04 2.71 2.83 1dxqA1 ASP 83 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1dxqA1 ILE 84 H -0.03 0.23 -0.38 -0.55 8.25 7.52 1dxqA1 ILE 84 HA -0.00 0.08 0.51 -0.75 4.18 4.01 1dxqA1 ILE 84 HB -0.11 0.19 0.03 -0.04 1.89 1.96 1dxqA1 ILE 84 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 1dxqA1 ILE 84 HG13 -0.02 -0.19 -0.07 -0.04 1.21 0.90 1dxqA1 ILE 84 HG23 -0.27 0.00 -0.07 -0.04 0.93 0.56 1dxqA1 ILE 84 HD13 0.02 0.01 0.08 -0.04 0.88 0.96 1dxqA1 VAL 85 H -0.11 0.31 -0.19 -0.55 8.24 7.70 1dxqA1 VAL 85 HA -0.35 0.07 0.42 -0.75 4.13 3.52 1dxqA1 VAL 85 HB -0.04 0.08 0.13 -0.04 2.12 2.25 1dxqA1 VAL 85 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1dxqA1 VAL 85 HG23 -0.06 0.08 -0.08 -0.04 0.95 0.85 1dxqA1 ALA 86 H -0.01 0.56 -0.10 -0.55 8.40 8.30 1dxqA1 ALA 86 HA 0.04 0.01 0.32 -0.75 4.34 3.96 1dxqA1 ALA 86 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 1dxqA1 GLU 87 H 0.04 0.26 -0.54 -0.55 8.60 7.82 1dxqA1 GLU 87 HA 0.20 -0.01 0.41 -0.75 4.29 4.14 1dxqA1 GLU 87 HB2 -0.01 0.19 0.12 -0.04 2.09 2.35 1dxqA1 GLU 87 HB3 0.21 -0.06 -0.01 -0.04 1.99 2.10 1dxqA1 GLU 87 HG2 0.20 0.23 0.10 -0.04 2.34 2.83 1dxqA1 GLU 87 HG3 0.22 -0.04 0.02 -0.04 2.34 2.50 1dxqA1 HIS 88 H -0.04 0.43 -0.01 -0.55 8.41 8.25 1dxqA1 HIS 88 HA 0.09 -0.03 0.33 -0.75 4.63 4.27 1dxqA1 HIS 88 HB2 -0.13 0.08 0.18 -0.04 3.26 3.35 1dxqA1 HIS 88 HB3 -0.37 -0.02 0.00 -0.04 3.20 2.77 1dxqA1 HIS 88 HD2 -0.18 -0.15 0.04 -0.04 6.97 6.63 1dxqA1 HIS 88 HE1 -0.25 -0.07 0.02 -0.04 7.75 7.41 1dxqA1 LYS 89 H 0.12 0.58 -0.31 -0.55 8.42 8.26 1dxqA1 LYS 89 HA 0.14 0.03 0.39 -0.75 4.32 4.12 1dxqA1 LYS 89 HB2 0.08 0.16 0.08 -0.04 1.87 2.15 1dxqA1 LYS 89 HB3 0.08 -0.05 0.01 -0.04 1.79 1.79 1dxqA1 LYS 89 HG2 0.08 -0.01 -0.02 -0.04 1.46 1.47 1dxqA1 LYS 89 HG3 0.07 0.08 -0.06 -0.04 1.46 1.51 1dxqA1 LYS 89 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1dxqA1 LYS 89 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1dxqA1 LYS 89 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1dxqA1 LYS 89 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 1dxqA1 LYS 90 H 0.15 0.40 -0.23 -0.55 8.42 8.19 1dxqA1 LYS 90 HA 0.11 0.01 0.41 -0.75 4.32 4.09 1dxqA1 LYS 90 HB2 0.19 0.12 0.18 -0.04 1.87 2.32 1dxqA1 LYS 90 HB3 0.12 -0.12 -0.04 -0.04 1.79 1.71 1dxqA1 LYS 90 HG2 0.08 -0.07 -0.00 -0.04 1.46 1.44 1dxqA1 LYS 90 HG3 0.11 0.33 0.12 -0.04 1.46 1.98 1dxqA1 LYS 90 HD2 0.16 -0.04 -0.05 -0.04 1.69 1.71 1dxqA1 LYS 90 HD3 0.08 -0.09 -0.15 -0.04 1.68 1.48 1dxqA1 LYS 90 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1dxqA1 LYS 90 HE3 0.10 0.05 -0.16 -0.04 2.99 2.94 1dxqA1 LEU 91 H 0.25 0.54 0.01 -0.55 8.37 8.62 1dxqA1 LEU 91 HA 0.17 -0.05 0.32 -0.75 4.35 4.02 1dxqA1 LEU 91 HB2 0.39 0.05 0.07 -0.04 1.64 2.11 1dxqA1 LEU 91 HB3 0.11 0.06 -0.13 -0.04 1.64 1.64 1dxqA1 LEU 91 HG 0.41 -0.06 -0.08 -0.04 1.64 1.87 1dxqA1 LEU 91 HD13 0.21 -0.00 -0.12 -0.04 0.93 0.98 1dxqA1 LEU 91 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.01 1dxqA1 GLU 92 H 0.27 0.62 -0.23 -0.55 8.60 8.72 1dxqA1 GLU 92 HA 0.22 0.02 0.34 -0.75 4.29 4.11 1dxqA1 GLU 92 HB2 0.29 0.17 0.11 -0.04 2.09 2.61 1dxqA1 GLU 92 HB3 0.17 0.04 0.02 -0.04 1.99 2.17 1dxqA1 GLU 92 HG2 0.15 -0.03 -0.02 -0.04 2.34 2.40 1dxqA1 GLU 92 HG3 0.23 0.01 0.04 -0.04 2.34 2.58 1dxqA1 ALA 93 H 0.13 0.28 -0.40 -0.55 8.40 7.86 1dxqA1 ALA 93 HA 0.08 0.07 0.60 -0.75 4.34 4.33 1dxqA1 ALA 93 HB3 0.07 -0.03 0.07 -0.04 1.41 1.47 1dxqA1 ALA 94 H 0.11 0.48 -0.02 -0.55 8.40 8.43 1dxqA1 ALA 94 HA 0.11 -0.10 0.16 -0.75 4.34 3.75 1dxqA1 ALA 94 HB3 0.10 -0.03 -0.09 -0.04 1.41 1.35 1dxqA1 ASP 95 H 0.17 0.74 0.40 -0.55 8.40 9.17 1dxqA1 ASP 95 HA 0.20 0.20 0.80 -0.75 4.63 5.08 1dxqA1 ASP 95 HB2 0.03 0.04 0.26 -0.04 2.71 3.00 1dxqA1 ASP 95 HB3 -0.22 0.01 0.13 -0.04 2.70 2.58 1dxqA1 LEU 96 H 0.25 0.15 0.36 -0.55 8.37 8.58 1dxqA1 LEU 96 HA 0.33 0.40 1.04 -0.75 4.35 5.37 1dxqA1 LEU 96 HB2 0.57 0.08 -0.04 -0.04 1.64 2.21 1dxqA1 LEU 96 HB3 0.11 -0.07 0.15 -0.04 1.64 1.79 1dxqA1 LEU 96 HG -0.07 -0.10 -0.34 -0.04 1.64 1.08 1dxqA1 LEU 96 HD13 0.13 0.07 -0.16 -0.04 0.93 0.93 1dxqA1 LEU 96 HD23 -0.21 -0.02 -0.11 -0.04 0.89 0.51 1dxqA1 VAL 97 H 0.05 0.75 0.36 -0.55 8.24 8.85 1dxqA1 VAL 97 HA -0.14 0.17 1.13 -0.75 4.13 4.52 1dxqA1 VAL 97 HB -0.27 -0.02 0.08 -0.04 2.12 1.88 1dxqA1 VAL 97 HG13 -0.57 -0.03 -0.16 -0.04 0.97 0.16 1dxqA1 VAL 97 HG23 0.13 0.02 -0.17 -0.04 0.95 0.88 1dxqA1 ILE 98 H -0.29 0.87 0.45 -0.55 8.25 8.73 1dxqA1 ILE 98 HA -0.07 0.21 1.10 -0.75 4.18 4.67 1dxqA1 ILE 98 HB -0.10 -0.02 0.13 -0.04 1.89 1.86 1dxqA1 ILE 98 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 1dxqA1 ILE 98 HG13 -0.09 -0.02 -0.47 -0.04 1.21 0.58 1dxqA1 ILE 98 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.79 1dxqA1 ILE 98 HD13 -0.16 -0.00 -0.13 -0.04 0.88 0.54 1dxqA1 PHE 99 H 0.18 0.54 0.33 -0.55 8.34 8.84 1dxqA1 PHE 99 HA -0.05 0.22 1.11 -0.75 4.62 5.15 1dxqA1 PHE 99 HB2 0.15 -0.03 0.21 -0.04 3.15 3.44 1dxqA1 PHE 99 HB3 0.14 -0.03 -0.02 -0.04 3.06 3.11 1dxqA1 PHE 99 HD2 -0.16 0.06 -0.05 -0.04 7.28 7.09 1dxqA1 PHE 99 HE2 -0.37 0.03 -0.13 -0.04 7.38 6.87 1dxqA1 PHE 99 HZ 0.21 0.05 -0.13 -0.04 7.32 7.41 1dxqA1 GLN 100 H 0.07 0.69 0.34 -0.55 8.47 9.02 1dxqA1 GLN 100 HA -0.08 0.29 0.98 -0.75 4.36 4.80 1dxqA1 GLN 100 HB2 -0.02 0.03 -0.06 -0.04 2.15 2.05 1dxqA1 GLN 100 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1dxqA1 GLN 100 HG2 -0.08 0.11 -0.10 -0.04 2.40 2.30 1dxqA1 GLN 100 HG3 -0.05 -0.14 -0.25 -0.04 2.39 1.91 1dxqA1 GLN 100 HE21 -0.27 0.00 -0.20 -0.04 6.97 6.46 1dxqA1 GLN 100 HE22 -0.15 -0.16 -0.14 -0.04 7.69 7.20 1dxqA1 PHE 101 H -0.33 0.71 0.38 -0.55 8.34 8.55 1dxqA1 PHE 101 HA 0.03 0.01 0.50 -0.75 4.62 4.40 1dxqA1 PHE 101 HB2 0.02 0.06 0.19 -0.04 3.15 3.38 1dxqA1 PHE 101 HB3 0.01 0.10 -0.17 -0.04 3.06 2.95 1dxqA1 PHE 101 HD2 0.02 0.11 -0.51 -0.04 7.28 6.86 1dxqA1 PHE 101 HE2 -0.01 0.03 -0.22 -0.04 7.38 7.14 1dxqA1 PHE 101 HZ -0.03 0.00 -0.19 -0.04 7.32 7.07 1dxqA1 PRO 102 HA -0.09 0.02 0.91 -0.51 4.44 4.77 1dxqA1 PRO 102 HB2 0.04 0.10 0.07 -0.04 2.28 2.45 1dxqA1 PRO 102 HB3 0.09 -0.10 0.13 -0.04 2.02 2.10 1dxqA1 PRO 102 HG2 0.12 0.04 0.19 -0.04 2.03 2.34 1dxqA1 PRO 102 HG3 0.13 -0.05 0.16 -0.04 2.03 2.22 1dxqA1 PRO 102 HD2 0.24 0.30 0.38 -0.04 3.68 4.56 1dxqA1 PRO 102 HD3 0.23 0.01 0.15 -0.04 3.65 4.00 1dxqA1 LEU 103 H -0.11 0.45 0.31 -0.55 8.37 8.47 1dxqA1 LEU 103 HA 0.21 0.17 0.37 -0.75 4.35 4.35 1dxqA1 LEU 103 HB2 -0.16 -0.00 0.01 -0.04 1.64 1.45 1dxqA1 LEU 103 HB3 -0.08 -0.16 0.14 -0.04 1.64 1.50 1dxqA1 LEU 103 HG 0.01 -0.13 -0.23 -0.04 1.64 1.25 1dxqA1 LEU 103 HD13 0.06 0.08 -0.22 -0.04 0.93 0.81 1dxqA1 LEU 103 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1dxqA1 GLN 104 H 0.17 0.81 0.22 -0.55 8.47 9.11 1dxqA1 GLN 104 HA -0.04 0.03 0.85 -0.75 4.36 4.45 1dxqA1 GLN 104 HB2 0.13 0.05 -0.02 -0.04 2.15 2.27 1dxqA1 GLN 104 HB3 0.14 -0.03 -0.03 -0.04 2.02 2.05 1dxqA1 GLN 104 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 1dxqA1 GLN 104 HG3 0.06 0.19 -0.41 -0.04 2.39 2.19 1dxqA1 GLN 104 HE21 0.10 -0.07 0.05 -0.04 6.97 7.00 1dxqA1 GLN 104 HE22 0.13 0.02 0.02 -0.04 7.69 7.82 1dxqA1 TRP 105 H -0.19 0.14 0.09 -0.55 7.97 7.47 1dxqA1 TRP 105 HA 0.20 0.03 0.33 -0.75 4.62 4.43 1dxqA1 TRP 105 HB2 0.08 0.12 -0.27 -0.04 3.23 3.12 1dxqA1 TRP 105 HB3 0.07 0.06 0.20 -0.04 3.23 3.51 1dxqA1 TRP 105 HD1 0.05 -0.01 -0.08 -0.04 7.22 7.14 1dxqA1 TRP 105 HE1 0.03 0.01 0.00 -0.04 10.20 10.20 1dxqA1 TRP 105 HE3 -0.00 0.03 0.01 -0.04 7.59 7.58 1dxqA1 TRP 105 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1dxqA1 TRP 105 HZ3 -0.06 0.02 0.00 -0.04 7.13 7.06 1dxqA1 TRP 105 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1dxqA1 PHE 106 H 0.40 -0.00 -0.15 -0.55 8.34 8.03 1dxqA1 PHE 106 HA 0.14 -0.05 0.20 -0.75 4.62 4.16 1dxqA1 PHE 106 HB2 0.17 0.18 -0.30 -0.04 3.15 3.17 1dxqA1 PHE 106 HB3 0.13 0.04 0.17 -0.04 3.06 3.37 1dxqA1 PHE 106 HD2 0.11 -0.09 -0.04 -0.04 7.28 7.23 1dxqA1 PHE 106 HE2 -0.14 0.09 0.01 -0.04 7.38 7.30 1dxqA1 PHE 106 HZ -0.53 -0.03 0.02 -0.04 7.32 6.74 1dxqA1 GLY 107 H 0.25 0.22 -0.85 -0.55 8.43 7.50 1dxqA1 GLY 107 HA2 0.14 0.16 0.67 -0.51 4.01 4.47 1dxqA1 GLY 107 HA3 0.15 0.07 0.26 -0.51 4.01 3.98 1dxqA1 VAL 108 H 0.03 0.14 0.10 -0.55 8.24 7.96 1dxqA1 VAL 108 HA -0.40 0.12 0.49 -0.75 4.13 3.59 1dxqA1 VAL 108 HB -0.15 0.02 0.04 -0.04 2.12 1.98 1dxqA1 VAL 108 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1dxqA1 VAL 108 HG23 -0.59 0.01 -0.04 -0.04 0.95 0.29 1dxqA1 PRO 109 HA 0.07 0.11 0.54 -0.51 4.44 4.65 1dxqA1 PRO 109 HB2 0.02 -0.15 0.11 -0.04 2.28 2.22 1dxqA1 PRO 109 HB3 0.11 0.01 0.13 -0.04 2.02 2.23 1dxqA1 PRO 109 HG2 0.15 0.11 0.20 -0.04 2.03 2.45 1dxqA1 PRO 109 HG3 0.14 0.19 0.13 -0.04 2.03 2.45 1dxqA1 PRO 109 HD2 -0.47 0.06 0.18 -0.04 3.68 3.41 1dxqA1 PRO 109 HD3 -0.27 0.22 0.18 -0.04 3.65 3.74 1dxqA1 ALA 110 H 0.08 0.18 0.17 -0.55 8.40 8.29 1dxqA1 ALA 110 HA 0.04 0.12 0.34 -0.75 4.34 4.08 1dxqA1 ALA 110 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1dxqA1 ILE 111 H 0.01 0.06 -0.19 -0.55 8.25 7.58 1dxqA1 ILE 111 HA 0.01 0.10 0.26 -0.75 4.18 3.79 1dxqA1 ILE 111 HB -0.24 -0.00 0.01 -0.04 1.89 1.61 1dxqA1 ILE 111 HG12 0.02 -0.01 -0.24 -0.04 1.49 1.22 1dxqA1 ILE 111 HG13 0.02 0.09 -0.09 -0.04 1.21 1.20 1dxqA1 ILE 111 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1dxqA1 ILE 111 HD13 -0.36 0.01 -0.25 -0.04 0.88 0.23 1dxqA1 LEU 112 H -0.06 0.16 -0.40 -0.55 8.37 7.53 1dxqA1 LEU 112 HA -0.22 0.07 0.43 -0.75 4.35 3.87 1dxqA1 LEU 112 HB2 -0.20 -0.09 0.09 -0.04 1.64 1.40 1dxqA1 LEU 112 HB3 -0.35 0.03 -0.02 -0.04 1.64 1.26 1dxqA1 LEU 112 HG -0.31 -0.03 -0.09 -0.04 1.64 1.17 1dxqA1 LEU 112 HD13 -0.38 0.00 -0.09 -0.04 0.93 0.42 1dxqA1 LEU 112 HD23 -0.91 0.00 -0.09 -0.04 0.89 -0.14 1dxqA1 LYS 113 H -0.06 0.64 -0.10 -0.55 8.42 8.35 1dxqA1 LYS 113 HA 0.24 -0.00 0.29 -0.75 4.32 4.09 1dxqA1 LYS 113 HB2 0.06 0.01 -0.03 -0.04 1.87 1.86 1dxqA1 LYS 113 HB3 0.05 0.14 0.11 -0.04 1.79 2.05 1dxqA1 LYS 113 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.41 1dxqA1 LYS 113 HG3 0.09 -0.00 -0.24 -0.04 1.46 1.27 1dxqA1 LYS 113 HD2 0.20 -0.03 0.01 -0.04 1.69 1.83 1dxqA1 LYS 113 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.71 1dxqA1 LYS 113 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1dxqA1 LYS 113 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1dxqA1 GLY 114 H 0.07 0.51 -0.27 -0.55 8.43 8.19 1dxqA1 GLY 114 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 1dxqA1 GLY 114 HA3 0.13 0.05 0.31 -0.51 4.01 3.99 1dxqA1 TRP 115 H 0.24 0.38 -0.30 -0.55 7.97 7.73 1dxqA1 TRP 115 HA 0.24 0.02 0.38 -0.75 4.62 4.51 1dxqA1 TRP 115 HB2 -0.30 -0.00 0.12 -0.04 3.23 3.01 1dxqA1 TRP 115 HB3 -0.39 0.13 0.13 -0.04 3.23 3.05 1dxqA1 TRP 115 HD1 -1.58 -0.01 -0.02 -0.04 7.22 5.57 1dxqA1 TRP 115 HE1 -0.26 -0.01 -0.02 -0.04 10.20 9.87 1dxqA1 TRP 115 HE3 -0.22 0.05 -0.29 -0.04 7.59 7.08 1dxqA1 TRP 115 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.36 1dxqA1 TRP 115 HZ3 0.53 0.02 -0.12 -0.04 7.13 7.52 1dxqA1 TRP 115 HH2 0.21 0.05 -0.11 -0.04 7.19 7.29 1dxqA1 PHE 116 H 0.16 0.46 -0.20 -0.55 8.34 8.20 1dxqA1 PHE 116 HA 0.16 -0.01 0.41 -0.75 4.62 4.42 1dxqA1 PHE 116 HB2 0.08 0.27 0.25 -0.04 3.15 3.70 1dxqA1 PHE 116 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 1dxqA1 PHE 116 HD2 0.20 -0.02 -0.04 -0.04 7.28 7.38 1dxqA1 PHE 116 HE2 -0.19 -0.03 -0.11 -0.04 7.38 7.00 1dxqA1 PHE 116 HZ -0.77 -0.03 -0.11 -0.04 7.32 6.38 1dxqA1 GLU 117 H 0.23 0.56 0.03 -0.55 8.60 8.87 1dxqA1 GLU 117 HA 0.10 0.01 0.30 -0.75 4.29 3.95 1dxqA1 GLU 117 HB2 0.07 0.10 0.08 -0.04 2.09 2.31 1dxqA1 GLU 117 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 1dxqA1 GLU 117 HG2 0.04 -0.02 0.00 -0.04 2.34 2.31 1dxqA1 GLU 117 HG3 0.11 0.07 -0.02 -0.04 2.34 2.46 1dxqA1 ARG 118 H 0.11 0.39 -0.48 -0.55 8.46 7.93 1dxqA1 ARG 118 HA 0.12 0.08 0.80 -0.75 4.34 4.58 1dxqA1 ARG 118 HB2 0.16 0.08 0.06 -0.04 1.90 2.15 1dxqA1 ARG 118 HB3 0.08 -0.11 -0.06 -0.04 1.80 1.67 1dxqA1 ARG 118 HG2 -0.01 -0.13 -0.26 -0.04 1.67 1.24 1dxqA1 ARG 118 HG3 0.05 0.22 -0.18 -0.04 1.67 1.72 1dxqA1 ARG 118 HD2 0.02 -0.12 -0.04 -0.04 3.22 3.04 1dxqA1 ARG 118 HD3 -0.06 0.02 -0.30 -0.04 3.22 2.84 1dxqA1 VAL 119 H -0.14 0.69 0.10 -0.55 8.24 8.34 1dxqA1 VAL 119 HA -0.04 0.04 0.59 -0.75 4.13 3.97 1dxqA1 VAL 119 HB -1.08 0.10 0.17 -0.04 2.12 1.26 1dxqA1 VAL 119 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 1dxqA1 VAL 119 HG23 -1.14 -0.03 0.09 -0.04 0.95 -0.17 1dxqA1 LEU 120 H 0.01 0.45 0.08 -0.55 8.37 8.36 1dxqA1 LEU 120 HA 0.26 0.03 0.47 -0.75 4.35 4.35 1dxqA1 LEU 120 HB2 0.15 0.12 0.17 -0.04 1.64 2.04 1dxqA1 LEU 120 HB3 0.23 -0.04 0.05 -0.04 1.64 1.84 1dxqA1 LEU 120 HG 0.20 -0.01 0.11 -0.04 1.64 1.90 1dxqA1 LEU 120 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1dxqA1 LEU 120 HD23 0.29 -0.00 -0.10 -0.04 0.89 1.04 1dxqA1 VAL 121 H 0.17 0.47 0.30 -0.55 8.24 8.64 1dxqA1 VAL 121 HA 0.15 0.09 0.41 -0.75 4.13 4.03 1dxqA1 VAL 121 HB -0.27 -0.09 0.06 -0.04 2.12 1.78 1dxqA1 VAL 121 HG13 -0.04 0.05 -0.10 -0.04 0.97 0.84 1dxqA1 VAL 121 HG23 0.16 0.12 0.00 -0.04 0.95 1.19 1dxqA1 ALA 122 H 0.02 0.13 0.18 -0.55 8.40 8.18 1dxqA1 ALA 122 HA -1.23 0.10 0.54 -0.75 4.34 3.00 1dxqA1 ALA 122 HB3 -0.20 -0.00 0.14 -0.04 1.41 1.31 1dxqA1 GLY 123 H -0.45 0.82 0.34 -0.55 8.43 8.59 1dxqA1 GLY 123 HA2 -0.11 -0.03 0.39 -0.51 4.01 3.75 1dxqA1 GLY 123 HA3 -0.03 0.16 0.85 -0.51 4.01 4.48 1dxqA1 PHE 124 H -0.27 0.24 -0.42 -0.55 8.34 7.34 1dxqA1 PHE 124 HA -0.22 0.18 0.79 -0.75 4.62 4.62 1dxqA1 PHE 124 HB2 -1.70 -0.02 -0.02 -0.04 3.15 1.37 1dxqA1 PHE 124 HB3 -0.72 -0.01 0.14 -0.04 3.06 2.44 1dxqA1 PHE 124 HD2 -0.15 -0.03 0.03 -0.04 7.28 7.09 1dxqA1 PHE 124 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1dxqA1 PHE 124 HZ 0.09 0.01 -0.02 -0.04 7.32 7.36 1dxqA1 ALA 125 H -0.07 0.66 0.25 -0.55 8.40 8.70 1dxqA1 ALA 125 HA -0.68 0.14 0.56 -0.75 4.34 3.61 1dxqA1 ALA 125 HB3 0.29 -0.00 -0.06 -0.04 1.41 1.60 1dxqA1 TYR 126 H -0.34 0.05 0.05 -0.55 8.29 7.50 1dxqA1 TYR 126 HA -0.32 0.32 0.58 -0.75 4.56 4.38 1dxqA1 TYR 126 HB2 -0.42 0.03 0.03 -0.04 3.06 2.66 1dxqA1 TYR 126 HB3 -0.15 0.15 -0.29 -0.04 2.98 2.66 1dxqA1 TYR 126 HD2 0.07 -0.02 -0.36 -0.04 7.15 6.79 1dxqA1 TYR 126 HE2 0.16 0.09 -0.19 -0.04 6.85 6.87 1dxqA1 THR 127 H -0.11 0.70 0.13 -0.55 8.28 8.45 1dxqA1 THR 127 HA -0.06 0.04 0.59 -0.75 4.39 4.21 1dxqA1 THR 127 HB -0.10 0.15 -0.08 -0.04 4.32 4.25 1dxqA1 THR 127 HG23 0.03 -0.07 -0.06 -0.04 1.22 1.08 1dxqA1 TYR 128 H 0.44 0.16 0.08 -0.55 8.29 8.42 1dxqA1 TYR 128 HA 0.10 0.10 0.26 -0.75 4.56 4.27 1dxqA1 TYR 128 HB2 0.18 -0.04 0.08 -0.04 3.06 3.24 1dxqA1 TYR 128 HB3 0.26 0.03 -0.04 -0.04 2.98 3.18 1dxqA1 TYR 128 HD2 0.13 -0.05 -0.01 -0.04 7.15 7.17 1dxqA1 TYR 128 HE2 0.13 0.01 -0.04 -0.04 6.85 6.91 1dxqA1 ALA 129 H 0.13 -0.07 -0.51 -0.55 8.40 7.40 1dxqA1 ALA 129 HA 0.09 0.11 0.53 -0.75 4.34 4.31 1dxqA1 ALA 129 HB3 0.04 -0.01 0.01 -0.04 1.41 1.42 1dxqA1 ALA 130 H -0.03 -0.11 -0.23 -0.55 8.40 7.48 1dxqA1 ALA 130 HA -0.08 0.17 0.67 -0.75 4.34 4.35 1dxqA1 ALA 130 HB3 -0.13 0.02 0.00 -0.04 1.41 1.26 1dxqA1 MET 131 H -0.10 0.22 -0.10 -0.55 8.47 7.95 1dxqA1 MET 131 HA -0.58 0.29 0.96 -0.75 4.52 4.44 1dxqA1 MET 131 HB2 -0.03 -0.04 -0.06 -0.04 2.15 1.99 1dxqA1 MET 131 HB3 -0.32 -0.06 0.03 -0.04 2.03 1.64 1dxqA1 MET 131 HG2 -0.56 -0.01 -0.24 -0.04 2.63 1.78 1dxqA1 MET 131 HG3 -0.14 0.12 -0.29 -0.04 2.56 2.21 1dxqA1 MET 131 HE3 0.14 0.04 -0.05 -0.04 2.10 2.19 1dxqA1 TYR 132 H -0.97 0.36 0.29 -0.55 8.29 7.43 1dxqA1 TYR 132 HA -0.19 0.50 0.35 -0.75 4.56 4.46 1dxqA1 TYR 132 HB2 -0.12 -0.03 -0.11 -0.04 3.06 2.76 1dxqA1 TYR 132 HB3 -0.10 -0.02 0.14 -0.04 2.98 2.95 1dxqA1 TYR 132 HD2 -0.19 -0.02 -0.18 -0.04 7.15 6.72 1dxqA1 TYR 132 HE2 -0.08 0.03 -0.07 -0.04 6.85 6.69 1dxqA1 ASP 133 H 0.10 -0.02 0.21 -0.55 8.40 8.14 1dxqA1 ASP 133 HA -0.01 0.24 0.34 -0.75 4.63 4.45 1dxqA1 ASP 133 HB2 0.02 0.05 0.23 -0.04 2.71 2.98 1dxqA1 ASP 133 HB3 0.04 0.04 0.18 -0.04 2.70 2.92 1dxqA1 ASN 134 H -0.05 0.51 -0.85 -0.55 8.53 7.60 1dxqA1 ASN 134 HA -0.05 0.13 0.85 -0.75 4.76 4.95 1dxqA1 ASN 134 HB2 -0.06 0.02 0.10 -0.04 2.88 2.90 1dxqA1 ASN 134 HB3 -0.05 -0.06 0.14 -0.04 2.79 2.78 1dxqA1 ASN 134 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.89 1dxqA1 ASN 134 HD22 -0.00 0.06 0.07 -0.04 7.74 7.82 1dxqA1 GLY 135 H -0.15 0.85 -0.25 -0.55 8.43 8.33 1dxqA1 GLY 135 HA2 -0.27 0.08 0.08 -0.51 4.01 3.39 1dxqA1 GLY 135 HA3 -0.27 0.10 -0.23 -0.51 4.01 3.10 1dxqA1 PRO 136 HA -0.28 0.03 0.47 -0.51 4.44 4.15 1dxqA1 PRO 136 HB2 -1.29 0.05 0.09 -0.04 2.28 1.09 1dxqA1 PRO 136 HB3 -0.52 -0.02 0.10 -0.04 2.02 1.53 1dxqA1 PRO 136 HG2 -0.51 -0.01 -0.35 -0.04 2.03 1.12 1dxqA1 PRO 136 HG3 -0.32 -0.08 -0.02 -0.04 2.03 1.56 1dxqA1 PRO 136 HD2 -0.53 0.45 0.31 -0.04 3.68 3.87 1dxqA1 PRO 136 HD3 -0.32 0.07 0.20 -0.04 3.65 3.56 1dxqA1 PHE 137 H -0.54 0.52 -0.13 -0.55 8.34 7.63 1dxqA1 PHE 137 HA -0.27 0.17 0.63 -0.75 4.62 4.40 1dxqA1 PHE 137 HB2 -0.86 -0.03 -0.22 -0.04 3.15 2.01 1dxqA1 PHE 137 HB3 -1.22 -0.06 0.02 -0.04 3.06 1.76 1dxqA1 PHE 137 HD2 -0.38 0.01 -0.11 -0.04 7.28 6.75 1dxqA1 PHE 137 HE2 -0.31 -0.05 -0.07 -0.04 7.38 6.91 1dxqA1 PHE 137 HZ -1.05 -0.09 -0.15 -0.04 7.32 5.99 1dxqA1 GLN 138 H -0.11 0.42 -0.57 -0.55 8.47 7.67 1dxqA1 GLN 138 HA -0.01 0.44 0.16 -0.75 4.36 4.20 1dxqA1 GLN 138 HB2 -0.00 -0.08 0.04 -0.04 2.15 2.06 1dxqA1 GLN 138 HB3 -0.05 0.07 -0.05 -0.04 2.02 1.95 1dxqA1 GLN 138 HG2 -0.05 0.07 -0.11 -0.04 2.40 2.27 1dxqA1 GLN 138 HG3 -0.00 -0.07 -0.25 -0.04 2.39 2.03 1dxqA1 GLN 138 HE21 -0.01 -0.09 -0.00 -0.04 6.97 6.82 1dxqA1 GLN 138 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.53 1dxqA1 ASN 139 H 0.04 0.06 -0.63 -0.55 8.53 7.46 1dxqA1 ASN 139 HA 0.11 0.10 0.70 -0.75 4.76 4.92 1dxqA1 ASN 139 HB2 0.10 0.04 0.01 -0.04 2.88 2.98 1dxqA1 ASN 139 HB3 0.15 -0.02 0.08 -0.04 2.79 2.96 1dxqA1 ASN 139 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 1dxqA1 ASN 139 HD22 0.05 0.03 0.00 -0.04 7.74 7.78 1dxqA1 LYS 140 H 0.11 0.60 -0.05 -0.55 8.42 8.53 1dxqA1 LYS 140 HA 0.40 0.29 0.93 -0.75 4.32 5.17 1dxqA1 LYS 140 HB2 0.09 -0.06 0.02 -0.04 1.87 1.88 1dxqA1 LYS 140 HB3 0.42 -0.06 -0.05 -0.04 1.79 2.06 1dxqA1 LYS 140 HG2 0.18 0.12 -0.03 -0.04 1.46 1.69 1dxqA1 LYS 140 HG3 0.12 -0.14 -0.03 -0.04 1.46 1.38 1dxqA1 LYS 140 HD2 -0.34 -0.18 -0.06 -0.04 1.69 1.06 1dxqA1 LYS 140 HD3 0.09 0.07 -0.07 -0.04 1.68 1.73 1dxqA1 LYS 140 HE2 0.21 -0.12 -0.06 -0.04 2.99 2.98 1dxqA1 LYS 140 HE3 0.03 -0.09 -0.16 -0.04 2.99 2.73 1dxqA1 LYS 141 H 0.45 0.63 0.45 -0.55 8.42 9.39 1dxqA1 LYS 141 HA 0.21 0.13 1.06 -0.75 4.32 4.97 1dxqA1 LYS 141 HB2 0.25 -0.07 0.14 -0.04 1.87 2.14 1dxqA1 LYS 141 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1dxqA1 LYS 141 HG2 -0.17 0.02 -0.08 -0.04 1.46 1.19 1dxqA1 LYS 141 HG3 -0.25 0.09 -0.19 -0.04 1.46 1.07 1dxqA1 LYS 141 HD2 -1.50 -0.08 -0.02 -0.04 1.69 0.05 1dxqA1 LYS 141 HD3 -0.50 -0.01 -0.06 -0.04 1.68 1.07 1dxqA1 LYS 141 HE2 -0.58 -0.04 -0.02 -0.04 2.99 2.30 1dxqA1 LYS 141 HE3 -1.38 0.04 -0.01 -0.04 2.99 1.60 1dxqA1 THR 142 H 0.09 0.75 0.37 -0.55 8.28 8.94 1dxqA1 THR 142 HA -0.02 0.30 1.02 -0.75 4.39 4.94 1dxqA1 THR 142 HB -0.82 0.00 -0.19 -0.04 4.32 3.27 1dxqA1 THR 142 HG23 -0.18 -0.02 -0.23 -0.04 1.22 0.74 1dxqA1 LEU 143 H 0.08 0.48 0.38 -0.55 8.37 8.77 1dxqA1 LEU 143 HA 0.08 0.16 0.57 -0.75 4.35 4.41 1dxqA1 LEU 143 HB2 0.08 0.13 -0.09 -0.04 1.64 1.72 1dxqA1 LEU 143 HB3 0.08 0.05 -0.27 -0.04 1.64 1.47 1dxqA1 LEU 143 HG 0.11 -0.05 -0.09 -0.04 1.64 1.58 1dxqA1 LEU 143 HD13 0.17 -0.02 -0.39 -0.04 0.93 0.65 1dxqA1 LEU 143 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 1dxqA1 LEU 144 H 0.05 0.25 0.11 -0.55 8.37 8.24 1dxqA1 LEU 144 HA 0.18 0.22 1.09 -0.75 4.35 5.08 1dxqA1 LEU 144 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1dxqA1 LEU 144 HB3 0.16 0.02 -0.03 -0.04 1.64 1.75 1dxqA1 LEU 144 HG 0.07 0.02 -0.10 -0.04 1.64 1.60 1dxqA1 LEU 144 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1dxqA1 LEU 144 HD23 0.08 0.03 -0.22 -0.04 0.89 0.74 1dxqA1 SER 145 H -0.07 0.87 0.34 -0.55 8.46 9.06 1dxqA1 SER 145 HA -0.37 0.18 0.98 -0.75 4.49 4.53 1dxqA1 SER 145 HB2 -0.45 0.02 -0.01 -0.04 3.95 3.47 1dxqA1 SER 145 HB3 -0.24 -0.02 0.17 -0.04 3.93 3.80 1dxqA1 ILE 146 H -0.39 0.60 0.24 -0.55 8.25 8.15 1dxqA1 ILE 146 HA -0.74 0.48 1.20 -0.75 4.18 4.37 1dxqA1 ILE 146 HB -0.42 -0.06 -0.04 -0.04 1.89 1.33 1dxqA1 ILE 146 HG12 -1.15 0.06 -0.25 -0.04 1.49 0.11 1dxqA1 ILE 146 HG13 -0.42 -0.03 -0.44 -0.04 1.21 0.27 1dxqA1 ILE 146 HG23 -0.43 -0.00 -0.12 -0.04 0.93 0.34 1dxqA1 ILE 146 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.55 1dxqA1 THR 147 H -0.34 0.34 0.45 -0.55 8.28 8.18 1dxqA1 THR 147 HA -0.22 0.31 1.05 -0.75 4.39 4.78 1dxqA1 THR 147 HB -0.08 -0.10 0.14 -0.04 4.32 4.24 1dxqA1 THR 147 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.00 1dxqA1 THR 148 H -0.23 0.75 0.36 -0.55 8.28 8.61 1dxqA1 THR 148 HA -0.13 0.17 1.03 -0.75 4.39 4.71 1dxqA1 THR 148 HB -0.44 0.07 -0.05 -0.04 4.32 3.85 1dxqA1 THR 148 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.17 1dxqA1 GLY 149 H -0.02 0.17 0.25 -0.55 8.43 8.28 1dxqA1 GLY 149 HA2 -0.06 0.04 0.75 -0.51 4.01 4.23 1dxqA1 GLY 149 HA3 -0.03 0.07 0.40 -0.51 4.01 3.94 1dxqA1 GLY 150 H 0.10 -0.01 0.09 -0.55 8.43 8.06 1dxqA1 GLY 150 HA2 -0.01 0.14 0.43 -0.51 4.01 4.05 1dxqA1 GLY 150 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 1dxqA1 SER 151 H -0.04 0.11 0.15 -0.55 8.46 8.14 1dxqA1 SER 151 HA 0.00 0.25 0.75 -0.75 4.49 4.74 1dxqA1 SER 151 HB2 -0.06 0.02 0.09 -0.04 3.95 3.96 1dxqA1 SER 151 HB3 -0.06 0.13 0.05 -0.04 3.93 4.01 1dxqA1 GLY 152 H -0.20 0.25 0.11 -0.55 8.43 8.04 1dxqA1 GLY 152 HA2 -1.56 0.09 0.27 -0.51 4.01 2.30 1dxqA1 GLY 152 HA3 -0.69 0.13 0.31 -0.51 4.01 3.25 1dxqA1 SER 153 H -0.16 0.10 -0.22 -0.55 8.46 7.63 1dxqA1 SER 153 HA -0.11 0.08 0.36 -0.75 4.49 4.07 1dxqA1 SER 153 HB2 -0.08 0.08 -0.02 -0.04 3.95 3.89 1dxqA1 SER 153 HB3 -0.08 0.05 0.06 -0.04 3.93 3.91 1dxqA1 MET 154 H -0.14 0.20 -0.27 -0.55 8.47 7.70 1dxqA1 MET 154 HA -0.26 -0.05 0.42 -0.75 4.52 3.87 1dxqA1 MET 154 HB2 -0.30 0.25 0.12 -0.04 2.15 2.18 1dxqA1 MET 154 HB3 -0.85 -0.02 0.05 -0.04 2.03 1.17 1dxqA1 MET 154 HG2 -0.33 0.02 0.11 -0.04 2.63 2.40 1dxqA1 MET 154 HG3 -0.18 -0.04 0.10 -0.04 2.56 2.39 1dxqA1 MET 154 HE3 -0.05 0.00 0.11 -0.04 2.10 2.12 1dxqA1 TYR 155 H 0.01 0.36 -0.55 -0.55 8.29 7.56 1dxqA1 TYR 155 HA 0.03 0.26 0.76 -0.75 4.56 4.86 1dxqA1 TYR 155 HB2 0.03 0.06 0.00 -0.04 3.06 3.12 1dxqA1 TYR 155 HB3 0.07 -0.08 0.08 -0.04 2.98 3.01 1dxqA1 TYR 155 HD2 0.06 0.14 -0.16 -0.04 7.15 7.14 1dxqA1 TYR 155 HE2 -0.21 -0.05 -0.16 -0.04 6.85 6.40 1dxqA1 SER 156 H -0.03 0.35 -0.14 -0.55 8.46 8.10 1dxqA1 SER 156 HA 0.02 0.02 0.39 -0.75 4.49 4.16 1dxqA1 SER 156 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.92 1dxqA1 SER 156 HB3 -0.05 0.01 0.11 -0.04 3.93 3.96 1dxqA1 LEU 157 H 0.01 0.13 0.14 -0.55 8.37 8.10 1dxqA1 LEU 157 HA 0.03 0.04 0.39 -0.75 4.35 4.05 1dxqA1 LEU 157 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 1dxqA1 LEU 157 HB3 0.01 0.09 0.05 -0.04 1.64 1.75 1dxqA1 LEU 157 HG 0.01 -0.05 0.10 -0.04 1.64 1.67 1dxqA1 LEU 157 HD13 0.02 0.03 0.04 -0.04 0.93 0.97 1dxqA1 LEU 157 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 1dxqA1 GLN 158 H -0.01 -0.01 -0.28 -0.55 8.47 7.62 1dxqA1 GLN 158 HA -0.00 0.25 0.75 -0.75 4.36 4.61 1dxqA1 GLN 158 HB2 -0.02 -0.05 0.01 -0.04 2.15 2.05 1dxqA1 GLN 158 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 1dxqA1 GLN 158 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 1dxqA1 GLN 158 HG3 -0.00 0.08 -0.06 -0.04 2.39 2.37 1dxqA1 GLN 158 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1dxqA1 GLN 158 HE22 0.00 0.08 -0.06 -0.04 7.69 7.67 1dxqA1 GLY 159 H -0.01 0.47 -0.65 -0.55 8.43 7.69 1dxqA1 GLY 159 HA2 -0.07 0.05 0.63 -0.51 4.01 4.11 1dxqA1 GLY 159 HA3 -0.09 0.11 0.13 -0.51 4.01 3.66 1dxqA1 VAL 160 H -0.16 0.00 0.17 -0.55 8.24 7.71 1dxqA1 VAL 160 HA -0.02 0.10 0.34 -0.75 4.13 3.79 1dxqA1 VAL 160 HB -0.35 -0.13 0.20 -0.04 2.12 1.80 1dxqA1 VAL 160 HG13 0.09 0.01 -0.11 -0.04 0.97 0.93 1dxqA1 VAL 160 HG23 -0.10 -0.01 0.10 -0.04 0.95 0.90 1dxqA1 HIS 161 H -0.29 0.13 0.06 -0.55 8.41 7.77 1dxqA1 HIS 161 HA 0.15 0.05 0.44 -0.75 4.63 4.52 1dxqA1 HIS 161 HB2 -0.45 0.12 -0.02 -0.04 3.26 2.87 1dxqA1 HIS 161 HB3 0.13 -0.02 0.03 -0.04 3.20 3.30 1dxqA1 HIS 161 HD2 0.08 0.06 -0.13 -0.04 6.97 6.93 1dxqA1 HIS 161 HE1 -0.06 -0.09 0.02 -0.04 7.75 7.57 1dxqA1 GLY 162 H 0.04 0.11 -0.46 -0.55 8.43 7.57 1dxqA1 GLY 162 HA2 0.07 0.10 0.24 -0.51 4.01 3.92 1dxqA1 GLY 162 HA3 0.13 0.14 0.66 -0.51 4.01 4.43 1dxqA1 ASP 163 H 0.07 0.11 0.10 -0.55 8.40 8.13 1dxqA1 ASP 163 HA 0.08 0.07 0.30 -0.75 4.63 4.33 1dxqA1 ASP 163 HB2 0.04 0.11 0.17 -0.04 2.71 2.99 1dxqA1 ASP 163 HB3 0.06 -0.04 0.13 -0.04 2.70 2.81 1dxqA1 MET 164 H 0.12 0.23 0.22 -0.55 8.47 8.49 1dxqA1 MET 164 HA 0.14 0.15 0.45 -0.75 4.52 4.51 1dxqA1 MET 164 HB2 0.14 0.06 0.09 -0.04 2.15 2.40 1dxqA1 MET 164 HB3 0.09 -0.05 0.07 -0.04 2.03 2.09 1dxqA1 MET 164 HG2 -0.04 0.01 -0.08 -0.04 2.63 2.48 1dxqA1 MET 164 HG3 -0.00 -0.02 -0.28 -0.04 2.56 2.23 1dxqA1 MET 164 HE3 -0.62 -0.01 -0.11 -0.04 2.10 1.32 1dxqA1 ASN 165 H 0.07 0.08 -0.17 -0.55 8.53 7.97 1dxqA1 ASN 165 HA 0.09 0.08 0.31 -0.75 4.76 4.49 1dxqA1 ASN 165 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 1dxqA1 ASN 165 HB3 0.07 -0.00 0.00 -0.04 2.79 2.82 1dxqA1 ASN 165 HD21 0.03 -0.01 0.01 -0.04 7.03 7.01 1dxqA1 ASN 165 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 1dxqA1 VAL 166 H 0.09 0.19 -0.37 -0.55 8.24 7.61 1dxqA1 VAL 166 HA 0.10 -0.01 0.36 -0.75 4.13 3.82 1dxqA1 VAL 166 HB 0.12 0.23 0.07 -0.04 2.12 2.50 1dxqA1 VAL 166 HG13 0.11 0.01 -0.17 -0.04 0.97 0.89 1dxqA1 VAL 166 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1dxqA1 ILE 167 H 0.14 0.24 -0.24 -0.55 8.25 7.85 1dxqA1 ILE 167 HA 0.19 0.07 0.38 -0.75 4.18 4.07 1dxqA1 ILE 167 HB 0.06 0.12 0.14 -0.04 1.89 2.17 1dxqA1 ILE 167 HG12 0.30 0.02 0.04 -0.04 1.49 1.81 1dxqA1 ILE 167 HG13 0.20 0.08 0.01 -0.04 1.21 1.45 1dxqA1 ILE 167 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 1dxqA1 ILE 167 HD13 -0.19 -0.03 -0.04 -0.04 0.88 0.57 1dxqA1 LEU 168 H 0.12 0.37 -0.14 -0.55 8.37 8.18 1dxqA1 LEU 168 HA 0.09 0.03 0.44 -0.75 4.35 4.16 1dxqA1 LEU 168 HB2 0.13 0.04 0.07 -0.04 1.64 1.85 1dxqA1 LEU 168 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1dxqA1 LEU 168 HG 0.03 0.11 -0.03 -0.04 1.64 1.71 1dxqA1 LEU 168 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 1dxqA1 LEU 168 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1dxqA1 TRP 169 H 0.34 0.51 -0.17 -0.55 7.97 8.11 1dxqA1 TRP 169 HA 0.12 -0.09 0.34 -0.75 4.62 4.24 1dxqA1 TRP 169 HB2 0.07 -0.04 0.12 -0.04 3.23 3.34 1dxqA1 TRP 169 HB3 0.06 0.35 0.16 -0.04 3.23 3.76 1dxqA1 TRP 169 HD1 0.03 0.12 -0.12 -0.04 7.22 7.21 1dxqA1 TRP 169 HE1 -0.03 0.09 -0.07 -0.04 10.20 10.15 1dxqA1 TRP 169 HE3 0.12 0.08 0.03 -0.04 7.59 7.77 1dxqA1 TRP 169 HZ2 -0.18 0.13 -0.07 -0.04 7.44 7.29 1dxqA1 TRP 169 HZ3 0.15 0.14 0.03 -0.04 7.13 7.41 1dxqA1 TRP 169 HH2 0.15 0.07 -0.01 -0.04 7.19 7.36 1dxqA1 PRO 170 HA -0.17 0.00 0.41 -0.51 4.44 4.17 1dxqA1 PRO 170 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 1dxqA1 PRO 170 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 1dxqA1 PRO 170 HG2 0.17 0.08 0.07 -0.04 2.03 2.31 1dxqA1 PRO 170 HG3 0.29 -0.04 0.06 -0.04 2.03 2.31 1dxqA1 PRO 170 HD2 0.18 0.46 -0.26 -0.04 3.68 4.01 1dxqA1 PRO 170 HD3 0.40 0.34 0.10 -0.04 3.65 4.45 1dxqA1 ILE 171 H -0.03 0.44 -0.29 -0.55 8.25 7.83 1dxqA1 ILE 171 HA -0.21 0.09 0.60 -0.75 4.18 3.90 1dxqA1 ILE 171 HB -0.01 0.10 0.15 -0.04 1.89 2.09 1dxqA1 ILE 171 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.33 1dxqA1 ILE 171 HG13 0.01 0.07 0.04 -0.04 1.21 1.29 1dxqA1 ILE 171 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 1dxqA1 ILE 171 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 1dxqA1 GLN 172 H -0.06 0.66 0.09 -0.55 8.47 8.61 1dxqA1 GLN 172 HA -0.10 0.08 0.48 -0.75 4.36 4.06 1dxqA1 GLN 172 HB2 0.16 -0.03 -0.01 -0.04 2.15 2.23 1dxqA1 GLN 172 HB3 0.25 0.06 -0.04 -0.04 2.02 2.25 1dxqA1 GLN 172 HG2 0.04 -0.01 -0.07 -0.04 2.40 2.32 1dxqA1 GLN 172 HG3 0.05 0.01 0.01 -0.04 2.39 2.41 1dxqA1 GLN 172 HE21 0.10 0.37 0.09 -0.04 6.97 7.49 1dxqA1 GLN 172 HE22 0.17 -0.12 -0.09 -0.04 7.69 7.62 1dxqA1 SER 173 H -0.45 0.59 0.10 -0.55 8.46 8.16 1dxqA1 SER 173 HA -0.75 0.12 0.69 -0.75 4.49 3.80 1dxqA1 SER 173 HB2 -0.76 -0.02 0.04 -0.04 3.95 3.16 1dxqA1 SER 173 HB3 -2.17 0.12 0.14 -0.04 3.93 1.98 1dxqA1 GLY 174 H -0.54 0.28 -0.12 -0.55 8.43 7.51 1dxqA1 GLY 174 HA2 -0.27 0.01 0.33 -0.51 4.01 3.56 1dxqA1 GLY 174 HA3 -0.32 0.22 0.36 -0.51 4.01 3.76 1dxqA1 ILE 175 H -0.31 0.23 -0.26 -0.55 8.25 7.36 1dxqA1 ILE 175 HA -0.33 0.24 1.00 -0.75 4.18 4.34 1dxqA1 ILE 175 HB -0.49 0.08 0.15 -0.04 1.89 1.60 1dxqA1 ILE 175 HG12 -0.38 0.03 -0.13 -0.04 1.49 0.96 1dxqA1 ILE 175 HG13 -0.35 0.12 0.02 -0.04 1.21 0.97 1dxqA1 ILE 175 HG23 -0.58 -0.01 -0.11 -0.04 0.93 0.19 1dxqA1 ILE 175 HD13 -0.62 -0.03 -0.02 -0.04 0.88 0.17 1dxqA1 LEU 176 H -0.23 0.36 0.06 -0.55 8.37 8.01 1dxqA1 LEU 176 HA 0.18 0.08 0.43 -0.75 4.35 4.30 1dxqA1 LEU 176 HB2 -0.12 0.14 0.14 -0.04 1.64 1.76 1dxqA1 LEU 176 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 1dxqA1 LEU 176 HG -0.28 0.04 0.02 -0.04 1.64 1.38 1dxqA1 LEU 176 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1dxqA1 LEU 176 HD23 -0.20 0.00 -0.14 -0.04 0.89 0.52 1dxqA1 ARG 177 H -0.30 0.45 -0.03 -0.55 8.46 8.04 1dxqA1 ARG 177 HA -0.23 0.26 0.33 -0.75 4.34 3.94 1dxqA1 ARG 177 HB2 -1.10 0.05 0.20 -0.04 1.90 1.01 1dxqA1 ARG 177 HB3 -0.35 0.15 0.17 -0.04 1.80 1.73 1dxqA1 ARG 177 HG2 -0.78 -0.11 -0.03 -0.04 1.67 0.71 1dxqA1 ARG 177 HG3 0.04 -0.09 -0.11 -0.04 1.67 1.47 1dxqA1 ARG 177 HD2 -0.20 0.17 0.04 -0.04 3.22 3.18 1dxqA1 ARG 177 HD3 -0.58 -0.03 0.00 -0.04 3.22 2.57 1dxqA1 PHE 178 H -0.22 0.21 -0.52 -0.55 8.34 7.25 1dxqA1 PHE 178 HA -1.62 -0.13 0.34 -0.75 4.62 2.45 1dxqA1 PHE 178 HB2 -0.53 0.14 -0.08 -0.04 3.15 2.65 1dxqA1 PHE 178 HB3 -0.40 0.16 -0.08 -0.04 3.06 2.70 1dxqA1 PHE 178 HD2 -0.59 0.03 -0.08 -0.04 7.28 6.60 1dxqA1 PHE 178 HE2 -0.79 -0.05 -0.10 -0.04 7.38 6.41 1dxqA1 PHE 178 HZ -0.34 -0.08 -0.12 -0.04 7.32 6.74 1dxqA1 CYS 179 H -0.01 0.39 -0.29 -0.55 8.50 8.04 1dxqA1 CYS 179 HA -0.22 0.09 0.54 -0.75 4.58 4.23 1dxqA1 CYS 179 HB2 0.26 -0.00 0.07 -0.04 2.97 3.26 1dxqA1 CYS 179 HB3 0.20 0.02 0.16 -0.04 2.97 3.31 1dxqA1 GLY 180 H -0.15 0.41 -0.64 -0.55 8.43 7.50 1dxqA1 GLY 180 HA2 -0.13 0.24 0.21 -0.51 4.01 3.82 1dxqA1 GLY 180 HA3 -0.18 -0.04 0.71 -0.51 4.01 3.99 1dxqA1 PHE 181 H 0.04 0.09 -0.22 -0.55 8.34 7.69 1dxqA1 PHE 181 HA 0.09 0.32 0.12 -0.75 4.62 4.39 1dxqA1 PHE 181 HB2 0.01 0.03 -0.17 -0.04 3.15 2.98 1dxqA1 PHE 181 HB3 0.05 -0.05 -0.31 -0.04 3.06 2.71 1dxqA1 PHE 181 HD2 0.10 0.06 -0.27 -0.04 7.28 7.12 1dxqA1 PHE 181 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.19 1dxqA1 PHE 181 HZ -0.29 -0.02 -0.12 -0.04 7.32 6.85 1dxqA1 GLN 182 H 0.29 0.45 0.24 -0.55 8.47 8.90 1dxqA1 GLN 182 HA 0.10 0.08 0.70 -0.75 4.36 4.49 1dxqA1 GLN 182 HB2 0.06 -0.07 0.26 -0.04 2.15 2.36 1dxqA1 GLN 182 HB3 0.03 -0.06 0.05 -0.04 2.02 2.01 1dxqA1 GLN 182 HG2 0.07 0.10 -0.04 -0.04 2.40 2.50 1dxqA1 GLN 182 HG3 0.02 0.09 -0.05 -0.04 2.39 2.40 1dxqA1 GLN 182 HE21 0.04 -0.13 0.04 -0.04 6.97 6.87 1dxqA1 GLN 182 HE22 0.04 0.13 0.02 -0.04 7.69 7.84 1dxqA1 VAL 183 H 0.18 0.18 0.04 -0.55 8.24 8.09 1dxqA1 VAL 183 HA 0.10 0.26 0.78 -0.75 4.13 4.53 1dxqA1 VAL 183 HB 0.51 -0.07 0.08 -0.04 2.12 2.60 1dxqA1 VAL 183 HG13 0.15 0.01 -0.10 -0.04 0.97 0.99 1dxqA1 VAL 183 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.74 1dxqA1 LEU 184 H 0.08 0.72 0.38 -0.55 8.37 9.00 1dxqA1 LEU 184 HA 0.06 0.09 0.56 -0.75 4.35 4.31 1dxqA1 LEU 184 HB2 0.07 -0.04 -0.05 -0.04 1.64 1.57 1dxqA1 LEU 184 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 1dxqA1 LEU 184 HG 0.03 0.06 -0.10 -0.04 1.64 1.59 1dxqA1 LEU 184 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.76 1dxqA1 LEU 184 HD23 -0.02 0.00 -0.31 -0.04 0.89 0.53 1dxqA1 GLU 185 H 0.05 0.14 0.10 -0.55 8.60 8.35 1dxqA1 GLU 185 HA 0.04 0.10 0.33 -0.75 4.29 4.01 1dxqA1 GLU 185 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1dxqA1 GLU 185 HB3 0.03 0.14 0.07 -0.04 1.99 2.19 1dxqA1 GLU 185 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1dxqA1 GLU 185 HG3 0.04 0.11 0.11 -0.04 2.34 2.56 1dxqA1 PRO 186 HA -0.01 0.03 0.66 -0.51 4.44 4.60 1dxqA1 PRO 186 HB2 -0.08 -0.06 -0.02 -0.04 2.28 2.08 1dxqA1 PRO 186 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 1dxqA1 PRO 186 HG2 -0.02 -0.07 0.20 -0.04 2.03 2.10 1dxqA1 PRO 186 HG3 0.00 0.06 0.17 -0.04 2.03 2.22 1dxqA1 PRO 186 HD2 0.02 0.20 0.24 -0.04 3.68 4.10 1dxqA1 PRO 186 HD3 0.04 0.20 0.21 -0.04 3.65 4.06 1dxqA1 GLN 187 H -0.13 0.56 0.33 -0.55 8.47 8.69 1dxqA1 GLN 187 HA -0.13 0.10 0.61 -0.75 4.36 4.19 1dxqA1 GLN 187 HB2 -0.31 0.09 0.09 -0.04 2.15 1.98 1dxqA1 GLN 187 HB3 -0.49 -0.16 0.35 -0.04 2.02 1.67 1dxqA1 GLN 187 HG2 -1.37 -0.01 -0.02 -0.04 2.40 0.95 1dxqA1 GLN 187 HG3 -0.52 -0.06 -0.13 -0.04 2.39 1.65 1dxqA1 GLN 187 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 1dxqA1 GLN 187 HE22 -0.15 -0.05 -0.13 -0.04 7.69 7.32 1dxqA1 LEU 188 H -0.14 0.30 0.16 -0.55 8.37 8.14 1dxqA1 LEU 188 HA -0.35 0.13 0.90 -0.75 4.35 4.28 1dxqA1 LEU 188 HB2 -0.12 0.01 0.11 -0.04 1.64 1.60 1dxqA1 LEU 188 HB3 -0.59 -0.09 -0.10 -0.04 1.64 0.82 1dxqA1 LEU 188 HG -0.14 0.17 -0.25 -0.04 1.64 1.38 1dxqA1 LEU 188 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1dxqA1 LEU 188 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.37 1dxqA1 VAL 189 H -0.36 0.55 0.23 -0.55 8.24 8.10 1dxqA1 VAL 189 HA -0.12 0.17 0.91 -0.75 4.13 4.34 1dxqA1 VAL 189 HB -0.18 0.02 0.26 -0.04 2.12 2.18 1dxqA1 VAL 189 HG13 -0.16 -0.02 -0.19 -0.04 0.97 0.56 1dxqA1 VAL 189 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.66 1dxqA1 TYR 190 H 0.09 0.20 0.07 -0.55 8.29 8.10 1dxqA1 TYR 190 HA -0.12 0.03 0.76 -0.75 4.56 4.48 1dxqA1 TYR 190 HB2 -0.07 0.00 0.12 -0.04 3.06 3.06 1dxqA1 TYR 190 HB3 -0.06 0.01 0.02 -0.04 2.98 2.90 1dxqA1 TYR 190 HD2 -0.04 0.06 -0.22 -0.04 7.15 6.91 1dxqA1 TYR 190 HE2 -0.26 0.06 -0.11 -0.04 6.85 6.50 1dxqA1 SER 191 H -0.02 0.24 0.03 -0.55 8.46 8.17 1dxqA1 SER 191 HA -0.15 0.09 0.57 -0.75 4.49 4.25 1dxqA1 SER 191 HB2 -0.53 -0.14 0.08 -0.04 3.95 3.32 1dxqA1 SER 191 HB3 -0.32 0.25 -0.17 -0.04 3.93 3.65 1dxqA1 ILE 192 H -0.13 0.21 0.12 -0.55 8.25 7.90 1dxqA1 ILE 192 HA -0.20 0.18 0.66 -0.75 4.18 4.07 1dxqA1 ILE 192 HB -0.20 -0.03 -0.03 -0.04 1.89 1.59 1dxqA1 ILE 192 HG12 -0.30 0.08 -0.19 -0.04 1.49 1.04 1dxqA1 ILE 192 HG13 -0.17 -0.00 -0.04 -0.04 1.21 0.96 1dxqA1 ILE 192 HG23 -0.78 0.02 0.04 -0.04 0.93 0.16 1dxqA1 ILE 192 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.53 1dxqA1 GLY 193 H -0.06 0.05 -0.08 -0.55 8.43 7.79 1dxqA1 GLY 193 HA2 0.02 0.13 0.49 -0.51 4.01 4.14 1dxqA1 GLY 193 HA3 0.09 -0.00 0.30 -0.51 4.01 3.89 1dxqA1 HIS 194 H 0.07 0.01 -0.59 -0.55 8.41 7.35 1dxqA1 HIS 194 HA -0.03 0.19 0.80 -0.75 4.63 4.83 1dxqA1 HIS 194 HB2 -0.03 0.10 0.02 -0.04 3.26 3.32 1dxqA1 HIS 194 HB3 -0.03 -0.02 -0.02 -0.04 3.20 3.09 1dxqA1 HIS 194 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1dxqA1 HIS 194 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1dxqA1 THR 195 H -0.01 0.07 0.01 -0.55 8.28 7.80 1dxqA1 THR 195 HA -0.01 0.02 0.44 -0.75 4.39 4.08 1dxqA1 THR 195 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 1dxqA1 THR 195 HG23 -0.08 0.10 0.17 -0.04 1.22 1.37 1dxqA1 PRO 196 HA -0.02 0.22 0.50 -0.51 4.44 4.63 1dxqA1 PRO 196 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.30 1dxqA1 PRO 196 HB3 -0.01 0.11 0.14 -0.04 2.02 2.22 1dxqA1 PRO 196 HG2 -0.01 -0.29 0.05 -0.04 2.03 1.74 1dxqA1 PRO 196 HG3 -0.01 0.09 0.11 -0.04 2.03 2.17 1dxqA1 PRO 196 HD2 -0.02 0.01 0.25 -0.04 3.68 3.88 1dxqA1 PRO 196 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1dxqA1 PRO 197 HA 0.00 0.10 0.39 -0.51 4.44 4.42 1dxqA1 PRO 197 HB2 0.00 -0.02 0.08 -0.04 2.28 2.31 1dxqA1 PRO 197 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1dxqA1 PRO 197 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1dxqA1 PRO 197 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 1dxqA1 PRO 197 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1dxqA1 PRO 197 HD3 -0.01 0.22 0.22 -0.04 3.65 4.03 1dxqA1 ASP 198 H -0.00 0.12 -0.17 -0.55 8.40 7.80 1dxqA1 ASP 198 HA 0.01 0.10 0.40 -0.75 4.63 4.38 1dxqA1 ASP 198 HB2 0.00 -0.13 0.14 -0.04 2.71 2.68 1dxqA1 ASP 198 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1dxqA1 ALA 199 H -0.01 0.13 -0.04 -0.55 8.40 7.93 1dxqA1 ALA 199 HA 0.01 0.01 0.30 -0.75 4.34 3.90 1dxqA1 ALA 199 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1dxqA1 ARG 200 H -0.03 0.42 -0.50 -0.55 8.46 7.79 1dxqA1 ARG 200 HA -0.11 -0.03 0.32 -0.75 4.34 3.77 1dxqA1 ARG 200 HB2 0.03 0.21 0.09 -0.04 1.90 2.18 1dxqA1 ARG 200 HB3 0.12 -0.08 -0.01 -0.04 1.80 1.79 1dxqA1 ARG 200 HG2 -0.41 -0.10 -0.02 -0.04 1.67 1.10 1dxqA1 ARG 200 HG3 -0.12 0.28 -0.18 -0.04 1.67 1.61 1dxqA1 ARG 200 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1dxqA1 ARG 200 HD3 -0.13 -0.11 -0.04 -0.04 3.22 2.90 1dxqA1 MET 201 H 0.06 0.67 0.01 -0.55 8.47 8.65 1dxqA1 MET 201 HA 0.11 0.01 0.53 -0.75 4.52 4.41 1dxqA1 MET 201 HB2 0.04 0.02 0.19 -0.04 2.15 2.36 1dxqA1 MET 201 HB3 0.05 -0.04 0.06 -0.04 2.03 2.06 1dxqA1 MET 201 HG2 0.05 0.42 0.24 -0.04 2.63 3.30 1dxqA1 MET 201 HG3 0.04 -0.06 0.05 -0.04 2.56 2.54 1dxqA1 MET 201 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 1dxqA1 GLN 202 H 0.04 0.39 -0.06 -0.55 8.47 8.30 1dxqA1 GLN 202 HA 0.05 0.02 0.32 -0.75 4.36 3.99 1dxqA1 GLN 202 HB2 0.03 0.07 0.05 -0.04 2.15 2.25 1dxqA1 GLN 202 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 1dxqA1 GLN 202 HG2 0.02 0.01 -0.13 -0.04 2.40 2.26 1dxqA1 GLN 202 HG3 0.02 -0.00 -0.04 -0.04 2.39 2.33 1dxqA1 GLN 202 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1dxqA1 GLN 202 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 1dxqA1 ILE 203 H 0.08 0.62 -0.42 -0.55 8.25 7.98 1dxqA1 ILE 203 HA 0.08 0.02 0.47 -0.75 4.18 3.99 1dxqA1 ILE 203 HB 0.17 0.17 0.15 -0.04 1.89 2.34 1dxqA1 ILE 203 HG12 0.01 -0.04 -0.00 -0.04 1.49 1.42 1dxqA1 ILE 203 HG13 0.01 0.18 -0.02 -0.04 1.21 1.34 1dxqA1 ILE 203 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.83 1dxqA1 ILE 203 HD13 -0.10 -0.04 -0.11 -0.04 0.88 0.58 1dxqA1 LEU 204 H 0.18 0.53 -0.04 -0.55 8.37 8.49 1dxqA1 LEU 204 HA 0.18 -0.01 0.46 -0.75 4.35 4.22 1dxqA1 LEU 204 HB2 0.09 0.15 0.21 -0.04 1.64 2.05 1dxqA1 LEU 204 HB3 0.05 -0.06 0.02 -0.04 1.64 1.60 1dxqA1 LEU 204 HG 0.27 0.24 0.13 -0.04 1.64 2.24 1dxqA1 LEU 204 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1dxqA1 LEU 204 HD23 -0.39 -0.03 -0.10 -0.04 0.89 0.33 1dxqA1 GLU 205 H 0.09 0.53 -0.21 -0.55 8.60 8.46 1dxqA1 GLU 205 HA 0.04 0.04 0.46 -0.75 4.29 4.08 1dxqA1 GLU 205 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1dxqA1 GLU 205 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 1dxqA1 GLU 205 HG2 0.04 0.10 -0.09 -0.04 2.34 2.36 1dxqA1 GLU 205 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.21 1dxqA1 GLY 206 H 0.09 0.64 -0.10 -0.55 8.43 8.52 1dxqA1 GLY 206 HA2 0.07 0.00 0.36 -0.51 4.01 3.94 1dxqA1 GLY 206 HA3 0.10 0.05 0.31 -0.51 4.01 3.96 1dxqA1 TRP 207 H 0.28 0.53 -0.30 -0.55 7.97 7.93 1dxqA1 TRP 207 HA -0.03 -0.00 0.30 -0.75 4.62 4.13 1dxqA1 TRP 207 HB2 -0.03 0.07 0.12 -0.04 3.23 3.35 1dxqA1 TRP 207 HB3 -0.06 0.12 0.16 -0.04 3.23 3.42 1dxqA1 TRP 207 HD1 -0.14 -0.08 0.03 -0.04 7.22 6.99 1dxqA1 TRP 207 HE1 -0.15 0.34 0.11 -0.04 10.20 10.46 1dxqA1 TRP 207 HE3 -0.05 0.00 0.01 -0.04 7.59 7.51 1dxqA1 TRP 207 HZ2 -0.13 -0.01 -0.08 -0.04 7.44 7.18 1dxqA1 TRP 207 HZ3 -0.06 0.05 -0.09 -0.04 7.13 6.99 1dxqA1 TRP 207 HH2 -0.09 0.01 -0.12 -0.04 7.19 6.96 1dxqA1 LYS 208 H 0.08 0.57 -0.12 -0.55 8.42 8.40 1dxqA1 LYS 208 HA -0.38 -0.02 0.25 -0.75 4.32 3.41 1dxqA1 LYS 208 HB2 -0.03 0.11 0.18 -0.04 1.87 2.08 1dxqA1 LYS 208 HB3 -0.10 -0.02 -0.04 -0.04 1.79 1.59 1dxqA1 LYS 208 HG2 -0.16 0.03 -0.01 -0.04 1.46 1.28 1dxqA1 LYS 208 HG3 -0.04 0.11 0.06 -0.04 1.46 1.54 1dxqA1 LYS 208 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1dxqA1 LYS 208 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.56 1dxqA1 LYS 208 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 1dxqA1 LYS 208 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.82 1dxqA1 LYS 209 H -0.01 0.64 -0.21 -0.55 8.42 8.30 1dxqA1 LYS 209 HA -0.04 0.00 0.37 -0.75 4.32 3.91 1dxqA1 LYS 209 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1dxqA1 LYS 209 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1dxqA1 LYS 209 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 1dxqA1 LYS 209 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1dxqA1 LYS 209 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1dxqA1 LYS 209 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1dxqA1 LYS 209 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1dxqA1 LYS 209 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1dxqA1 ARG 210 H 0.03 0.70 -0.10 -0.55 8.46 8.54 1dxqA1 ARG 210 HA 0.03 -0.00 0.36 -0.75 4.34 3.96 1dxqA1 ARG 210 HB2 0.13 -0.03 0.07 -0.04 1.90 2.03 1dxqA1 ARG 210 HB3 0.18 0.10 0.08 -0.04 1.80 2.12 1dxqA1 ARG 210 HG2 0.07 -0.02 -0.11 -0.04 1.67 1.56 1dxqA1 ARG 210 HG3 0.09 -0.03 0.02 -0.04 1.67 1.70 1dxqA1 ARG 210 HD2 0.19 -0.05 -0.06 -0.04 3.22 3.26 1dxqA1 ARG 210 HD3 0.42 -0.02 -0.10 -0.04 3.22 3.48 1dxqA1 LEU 211 H -0.25 0.51 -0.35 -0.55 8.37 7.72 1dxqA1 LEU 211 HA -0.25 -0.00 0.50 -0.75 4.35 3.85 1dxqA1 LEU 211 HB2 -0.44 0.23 0.07 -0.04 1.64 1.45 1dxqA1 LEU 211 HB3 -0.49 -0.06 0.02 -0.04 1.64 1.08 1dxqA1 LEU 211 HG -1.23 0.20 -0.07 -0.04 1.64 0.50 1dxqA1 LEU 211 HD13 -1.17 -0.02 -0.03 -0.04 0.93 -0.34 1dxqA1 LEU 211 HD23 -0.81 -0.02 -0.09 -0.04 0.89 -0.06 1dxqA1 GLU 212 H -0.08 0.43 -0.32 -0.55 8.60 8.08 1dxqA1 GLU 212 HA 0.01 0.06 0.38 -0.75 4.29 3.98 1dxqA1 GLU 212 HB2 -0.00 0.25 0.13 -0.04 2.09 2.42 1dxqA1 GLU 212 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1dxqA1 GLU 212 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1dxqA1 GLU 212 HG3 -0.05 0.06 0.04 -0.04 2.34 2.34 1dxqA1 THR 213 H 0.02 0.28 -0.66 -0.55 8.28 7.36 1dxqA1 THR 213 HA 0.14 0.19 0.73 -0.75 4.39 4.69 1dxqA1 THR 213 HB 0.07 -0.05 0.11 -0.04 4.32 4.42 1dxqA1 THR 213 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.96 1dxqA1 VAL 214 H 0.07 0.35 -0.07 -0.55 8.24 8.04 1dxqA1 VAL 214 HA 0.06 0.08 0.44 -0.75 4.13 3.96 1dxqA1 VAL 214 HB 0.06 -0.00 -0.06 -0.04 2.12 2.07 1dxqA1 VAL 214 HG13 -0.10 -0.02 0.04 -0.04 0.97 0.85 1dxqA1 VAL 214 HG23 0.03 0.06 0.06 -0.04 0.95 1.06 1dxqA1 TRP 215 H 0.46 0.12 -0.14 -0.55 7.97 7.87 1dxqA1 TRP 215 HA 0.15 0.10 0.29 -0.75 4.62 4.40 1dxqA1 TRP 215 HB2 0.44 -0.05 0.03 -0.04 3.23 3.61 1dxqA1 TRP 215 HB3 0.19 0.00 -0.09 -0.04 3.23 3.28 1dxqA1 TRP 215 HD1 0.06 -0.07 -0.11 -0.04 7.22 7.06 1dxqA1 TRP 215 HE1 0.04 -0.05 0.04 -0.04 10.20 10.20 1dxqA1 TRP 215 HE3 0.34 -0.13 -0.05 -0.04 7.59 7.71 1dxqA1 TRP 215 HZ2 0.07 -0.01 0.07 -0.04 7.44 7.53 1dxqA1 TRP 215 HZ3 0.21 0.07 -0.09 -0.04 7.13 7.29 1dxqA1 TRP 215 HH2 0.13 0.24 0.17 -0.04 7.19 7.68 1dxqA1 GLU 216 H 0.14 0.20 -0.80 -0.55 8.60 7.59 1dxqA1 GLU 216 HA -0.02 0.23 0.88 -0.75 4.29 4.62 1dxqA1 GLU 216 HB2 0.09 0.04 0.01 -0.04 2.09 2.19 1dxqA1 GLU 216 HB3 0.05 -0.06 0.10 -0.04 1.99 2.04 1dxqA1 GLU 216 HG2 0.10 -0.05 -0.02 -0.04 2.34 2.33 1dxqA1 GLU 216 HG3 0.11 0.03 -0.04 -0.04 2.34 2.41 1dxqA1 GLU 217 H -0.01 0.45 -0.07 -0.55 8.60 8.43 1dxqA1 GLU 217 HA 0.01 0.00 0.54 -0.75 4.29 4.09 1dxqA1 GLU 217 HB2 0.01 0.00 -0.06 -0.04 2.09 2.00 1dxqA1 GLU 217 HB3 0.02 -0.11 0.14 -0.04 1.99 2.01 1dxqA1 GLU 217 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 1dxqA1 GLU 217 HG3 0.04 0.50 0.33 -0.04 2.34 3.17 1dxqA1 THR 218 H 0.01 0.03 0.18 -0.55 8.28 7.95 1dxqA1 THR 218 HA -0.01 0.21 0.67 -0.75 4.39 4.50 1dxqA1 THR 218 HB 0.02 0.06 0.02 -0.04 4.32 4.38 1dxqA1 THR 218 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1dxqA1 PRO 219 HA 0.06 0.06 0.40 -0.51 4.44 4.44 1dxqA1 PRO 219 HB2 0.13 0.04 0.03 -0.04 2.28 2.44 1dxqA1 PRO 219 HB3 0.04 0.02 -0.08 -0.04 2.02 1.97 1dxqA1 PRO 219 HG2 0.09 0.03 -0.08 -0.04 2.03 2.03 1dxqA1 PRO 219 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 1dxqA1 PRO 219 HD2 0.03 0.00 0.15 -0.04 3.68 3.82 1dxqA1 PRO 219 HD3 -0.01 0.23 0.18 -0.04 3.65 4.00 1dxqA1 LEU 220 H 0.14 0.82 0.28 -0.55 8.37 9.06 1dxqA1 LEU 220 HA 0.02 -0.02 0.46 -0.75 4.35 4.06 1dxqA1 LEU 220 HB2 0.09 -0.05 0.01 -0.04 1.64 1.64 1dxqA1 LEU 220 HB3 -0.22 0.08 0.04 -0.04 1.64 1.50 1dxqA1 LEU 220 HG 0.09 0.16 -0.26 -0.04 1.64 1.59 1dxqA1 LEU 220 HD13 0.09 -0.04 -0.14 -0.04 0.93 0.80 1dxqA1 LEU 220 HD23 0.02 -0.00 -0.43 -0.04 0.89 0.44 1dxqA1 TYR 221 H 0.02 0.17 0.21 -0.55 8.29 8.14 1dxqA1 TYR 221 HA 0.04 0.17 0.75 -0.75 4.56 4.77 1dxqA1 TYR 221 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 1dxqA1 TYR 221 HB3 -0.06 -0.03 0.23 -0.04 2.98 3.08 1dxqA1 TYR 221 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 1dxqA1 TYR 221 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.70 1dxqA1 PHE 222 H -0.11 0.32 0.17 -0.55 8.34 8.17 1dxqA1 PHE 222 HA 0.02 0.03 0.78 -0.75 4.62 4.70 1dxqA1 PHE 222 HB2 -0.03 0.08 -0.00 -0.04 3.15 3.15 1dxqA1 PHE 222 HB3 0.04 -0.01 -0.02 -0.04 3.06 3.02 1dxqA1 PHE 222 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 1dxqA1 PHE 222 HE2 -0.10 -0.06 -0.11 -0.04 7.38 7.07 1dxqA1 PHE 222 HZ -0.01 -0.05 -0.22 -0.04 7.32 7.00 1dxqA1 ALA 223 H 0.24 0.00 0.04 -0.55 8.40 8.13 1dxqA1 ALA 223 HA -0.11 0.12 0.39 -0.75 4.34 3.99 1dxqA1 ALA 223 HB3 0.12 -0.01 0.05 -0.04 1.41 1.53 1dxqA1 PRO 224 HA 0.06 0.08 0.54 -0.51 4.44 4.61 1dxqA1 PRO 224 HB2 0.05 -0.09 0.10 -0.04 2.28 2.30 1dxqA1 PRO 224 HB3 0.05 0.05 0.14 -0.04 2.02 2.23 1dxqA1 PRO 224 HG2 0.09 0.03 0.10 -0.04 2.03 2.22 1dxqA1 PRO 224 HG3 0.02 0.17 0.13 -0.04 2.03 2.31 1dxqA1 PRO 224 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 1dxqA1 PRO 224 HD3 -0.16 0.25 0.29 -0.04 3.65 3.99 1dxqA1 SER 225 H 0.08 0.19 0.20 -0.55 8.46 8.38 1dxqA1 SER 225 HA 0.24 0.10 0.31 -0.75 4.49 4.38 1dxqA1 SER 225 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 1dxqA1 SER 225 HB3 0.07 0.04 0.04 -0.04 3.93 4.04 1dxqA1 SER 226 H 0.07 0.07 -0.33 -0.55 8.46 7.73 1dxqA1 SER 226 HA 0.04 0.09 0.35 -0.75 4.49 4.22 1dxqA1 SER 226 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 1dxqA1 SER 226 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1dxqA1 LEU 227 H -0.01 0.45 -0.44 -0.55 8.37 7.82 1dxqA1 LEU 227 HA -0.20 0.01 0.41 -0.75 4.35 3.82 1dxqA1 LEU 227 HB2 -0.83 0.10 -0.04 -0.04 1.64 0.83 1dxqA1 LEU 227 HB3 -0.53 -0.09 0.12 -0.04 1.64 1.10 1dxqA1 LEU 227 HG -0.07 0.15 0.04 -0.04 1.64 1.72 1dxqA1 LEU 227 HD13 -0.13 -0.01 0.00 -0.04 0.93 0.75 1dxqA1 LEU 227 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 1dxqA1 PHE 228 H 0.12 0.69 -0.46 -0.55 8.34 8.13 1dxqA1 PHE 228 HA -0.04 0.13 1.13 -0.75 4.62 5.09 1dxqA1 PHE 228 HB2 -0.03 0.06 -0.10 -0.04 3.15 3.04 1dxqA1 PHE 228 HB3 -0.01 -0.05 -0.38 -0.04 3.06 2.58 1dxqA1 PHE 228 HD2 -0.03 0.03 -0.36 -0.04 7.28 6.88 1dxqA1 PHE 228 HE2 -0.12 0.03 -0.22 -0.04 7.38 7.03 1dxqA1 PHE 228 HZ -0.84 -0.06 -0.12 -0.04 7.32 6.26 1dxqA1 ASP 229 H 0.08 0.59 0.12 -0.55 8.40 8.65 1dxqA1 ASP 229 HA -0.03 0.16 0.65 -0.75 4.63 4.65 1dxqA1 ASP 229 HB2 -0.01 0.01 0.23 -0.04 2.71 2.90 1dxqA1 ASP 229 HB3 -0.06 -0.10 0.17 -0.04 2.70 2.68 1dxqA1 LEU 230 H -0.06 0.45 -0.09 -0.55 8.37 8.13 1dxqA1 LEU 230 HA -0.58 0.01 0.41 -0.75 4.35 3.44 1dxqA1 LEU 230 HB2 -0.08 0.02 0.20 -0.04 1.64 1.74 1dxqA1 LEU 230 HB3 -0.09 0.07 0.10 -0.04 1.64 1.69 1dxqA1 LEU 230 HG 0.05 0.14 -0.12 -0.04 1.64 1.67 1dxqA1 LEU 230 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1dxqA1 LEU 230 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 1dxqA1 ASN 231 H -0.86 0.45 0.43 -0.55 8.53 8.01 1dxqA1 ASN 231 HA -0.37 0.19 0.57 -0.75 4.76 4.39 1dxqA1 ASN 231 HB2 -0.05 -0.03 0.11 -0.04 2.88 2.87 1dxqA1 ASN 231 HB3 -0.13 0.23 -0.11 -0.04 2.79 2.74 1dxqA1 ASN 231 HD21 -0.06 0.01 -0.04 -0.04 7.03 6.91 1dxqA1 ASN 231 HD22 -0.08 0.13 -0.18 -0.04 7.74 7.56 1dxqA1 PHE 232 H 0.24 0.25 0.12 -0.55 8.34 8.40 1dxqA1 PHE 232 HA 0.41 0.11 0.38 -0.75 4.62 4.76 1dxqA1 PHE 232 HB2 0.11 -0.01 0.09 -0.04 3.15 3.30 1dxqA1 PHE 232 HB3 0.13 0.06 0.10 -0.04 3.06 3.31 1dxqA1 PHE 232 HD2 0.19 0.01 0.04 -0.04 7.28 7.48 1dxqA1 PHE 232 HE2 0.15 0.01 -0.03 -0.04 7.38 7.48 1dxqA1 PHE 232 HZ -0.16 0.00 -0.03 -0.04 7.32 7.10 1dxqA1 GLN 233 H 0.05 -0.09 -0.72 -0.55 8.47 7.17 1dxqA1 GLN 233 HA 0.09 0.16 0.52 -0.75 4.36 4.37 1dxqA1 GLN 233 HB2 0.05 0.03 0.04 -0.04 2.15 2.22 1dxqA1 GLN 233 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 1dxqA1 GLN 233 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.28 1dxqA1 GLN 233 HG3 0.03 0.08 -0.45 -0.04 2.39 2.00 1dxqA1 GLN 233 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1dxqA1 GLN 233 HE22 0.02 0.01 -0.07 -0.04 7.69 7.62 1dxqA1 ALA 234 H -0.03 0.05 0.05 -0.55 8.40 7.93 1dxqA1 ALA 234 HA 0.03 0.12 0.46 -0.75 4.34 4.20 1dxqA1 ALA 234 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 1dxqA1 GLY 235 H 0.05 0.29 -0.24 -0.55 8.43 7.98 1dxqA1 GLY 235 HA2 0.27 0.02 0.18 -0.51 4.01 3.98 1dxqA1 GLY 235 HA3 0.15 0.16 0.56 -0.51 4.01 4.37 1dxqA1 PHE 236 H -0.10 0.15 0.07 -0.55 8.34 7.91 1dxqA1 PHE 236 HA 0.02 0.07 0.14 -0.75 4.62 4.09 1dxqA1 PHE 236 HB2 -0.06 0.25 -0.01 -0.04 3.15 3.30 1dxqA1 PHE 236 HB3 -0.09 -0.02 0.08 -0.04 3.06 2.98 1dxqA1 PHE 236 HD2 -0.14 -0.05 -0.33 -0.04 7.28 6.71 1dxqA1 PHE 236 HE2 -0.64 0.05 -0.20 -0.04 7.38 6.55 1dxqA1 PHE 236 HZ -0.60 -0.02 -0.16 -0.04 7.32 6.50 1dxqA1 LEU 237 H 0.11 0.04 -0.19 -0.55 8.37 7.78 1dxqA1 LEU 237 HA 0.24 0.23 0.80 -0.75 4.35 4.86 1dxqA1 LEU 237 HB2 0.07 -0.06 -0.07 -0.04 1.64 1.55 1dxqA1 LEU 237 HB3 0.08 0.04 -0.03 -0.04 1.64 1.69 1dxqA1 LEU 237 HG 0.12 0.06 -0.40 -0.04 1.64 1.38 1dxqA1 LEU 237 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 1dxqA1 LEU 237 HD23 0.10 0.00 -0.03 -0.04 0.89 0.93 1dxqA1 LEU 238 H 0.14 0.14 0.08 -0.55 8.37 8.18 1dxqA1 LEU 238 HA -0.57 0.25 0.49 -0.75 4.35 3.77 1dxqA1 LEU 238 HB2 -0.10 -0.03 0.10 -0.04 1.64 1.56 1dxqA1 LEU 238 HB3 -0.10 -0.03 0.09 -0.04 1.64 1.56 1dxqA1 LEU 238 HG -0.60 0.06 0.00 -0.04 1.64 1.06 1dxqA1 LEU 238 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.66 1dxqA1 LEU 238 HD23 -0.15 0.04 -0.28 -0.04 0.89 0.45 1dxqA1 MET 239 H -0.21 0.68 0.39 -0.55 8.47 8.78 1dxqA1 MET 239 HA -0.04 -0.01 0.36 -0.75 4.52 4.08 1dxqA1 MET 239 HB2 -0.10 -0.08 0.10 -0.04 2.15 2.02 1dxqA1 MET 239 HB3 -0.05 -0.10 0.06 -0.04 2.03 1.90 1dxqA1 MET 239 HG2 -0.04 -0.06 -0.09 -0.04 2.63 2.40 1dxqA1 MET 239 HG3 -0.11 0.17 -0.25 -0.04 2.56 2.33 1dxqA1 MET 239 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.97 1dxqA1 LYS 240 H -0.03 0.15 0.18 -0.55 8.42 8.16 1dxqA1 LYS 240 HA -0.03 0.15 0.39 -0.75 4.32 4.08 1dxqA1 LYS 240 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.88 1dxqA1 LYS 240 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 1dxqA1 LYS 240 HG2 -0.01 0.07 0.09 -0.04 1.46 1.58 1dxqA1 LYS 240 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.51 1dxqA1 LYS 240 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 1dxqA1 LYS 240 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1dxqA1 LYS 240 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1dxqA1 LYS 240 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1dxqA1 GLU 241 H -0.03 0.08 -0.18 -0.55 8.60 7.91 1dxqA1 GLU 241 HA -0.03 0.09 0.42 -0.75 4.29 4.02 1dxqA1 GLU 241 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 1dxqA1 GLU 241 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1dxqA1 GLU 241 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 1dxqA1 GLU 241 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1dxqA1 VAL 242 H -0.07 0.07 -0.18 -0.55 8.24 7.51 1dxqA1 VAL 242 HA -0.06 -0.00 0.32 -0.75 4.13 3.63 1dxqA1 VAL 242 HB -0.16 0.17 0.03 -0.04 2.12 2.11 1dxqA1 VAL 242 HG13 -0.15 -0.01 -0.02 -0.04 0.97 0.76 1dxqA1 VAL 242 HG23 -0.11 -0.03 0.06 -0.04 0.95 0.83 1dxqA1 GLN 243 H -0.07 0.52 -0.39 -0.55 8.47 7.98 1dxqA1 GLN 243 HA -0.05 0.02 0.38 -0.75 4.36 3.95 1dxqA1 GLN 243 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 1dxqA1 GLN 243 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1dxqA1 GLN 243 HG2 -0.06 -0.10 -0.08 -0.04 2.40 2.12 1dxqA1 GLN 243 HG3 -0.06 0.27 -0.37 -0.04 2.39 2.19 1dxqA1 GLN 243 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1dxqA1 GLN 243 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1dxqA1 GLU 244 H -0.03 0.61 -0.03 -0.55 8.60 8.60 1dxqA1 GLU 244 HA -0.02 -0.03 0.35 -0.75 4.29 3.84 1dxqA1 GLU 244 HB2 -0.02 0.06 0.28 -0.04 2.09 2.37 1dxqA1 GLU 244 HB3 -0.02 0.00 0.28 -0.04 1.99 2.21 1dxqA1 GLU 244 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 1dxqA1 GLU 244 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.23 1dxqA1 GLU 245 H -0.03 0.54 0.00 -0.55 8.60 8.57 1dxqA1 GLU 245 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 1dxqA1 GLU 245 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 1dxqA1 GLU 245 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 1dxqA1 GLU 245 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 1dxqA1 GLU 245 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1dxqA1 GLN 246 H -0.03 0.62 -0.10 -0.55 8.47 8.41 1dxqA1 GLN 246 HA -0.01 -0.07 0.33 -0.75 4.36 3.86 1dxqA1 GLN 246 HB2 -0.04 0.16 0.22 -0.04 2.15 2.45 1dxqA1 GLN 246 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 1dxqA1 GLN 246 HG2 -0.05 0.03 0.09 -0.04 2.40 2.44 1dxqA1 GLN 246 HG3 -0.05 -0.10 -0.00 -0.04 2.39 2.19 1dxqA1 GLN 246 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1dxqA1 GLN 246 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1dxqA1 LYS 247 H -0.02 0.45 -0.71 -0.55 8.42 7.59 1dxqA1 LYS 247 HA -0.01 0.01 0.43 -0.75 4.32 4.00 1dxqA1 LYS 247 HB2 -0.01 0.13 0.18 -0.04 1.87 2.13 1dxqA1 LYS 247 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1dxqA1 LYS 247 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 1dxqA1 LYS 247 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1dxqA1 LYS 247 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1dxqA1 LYS 247 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 1dxqA1 LYS 247 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1dxqA1 LYS 247 HE3 -0.01 0.17 -0.02 -0.04 2.99 3.09 1dxqA1 LYS 248 H -0.01 0.71 -0.05 -0.55 8.42 8.52 1dxqA1 LYS 248 HA -0.01 0.03 0.50 -0.75 4.32 4.08 1dxqA1 LYS 248 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 1dxqA1 LYS 248 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 1dxqA1 LYS 248 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.37 1dxqA1 LYS 248 HG3 -0.01 0.14 0.13 -0.04 1.46 1.67 1dxqA1 LYS 248 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1dxqA1 LYS 248 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1dxqA1 LYS 248 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1dxqA1 LYS 248 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 1dxqA1 ASN 249 H -0.00 0.51 -0.45 -0.55 8.53 8.04 1dxqA1 ASN 249 HA 0.01 -0.02 0.76 -0.75 4.76 4.76 1dxqA1 ASN 249 HB2 0.01 -0.07 0.09 -0.04 2.88 2.87 1dxqA1 ASN 249 HB3 0.03 0.21 0.06 -0.04 2.79 3.05 1dxqA1 ASN 249 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1dxqA1 ASN 249 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1dxqA1 LYS 250 H -0.02 0.04 0.20 -0.55 8.42 8.09 1dxqA1 LYS 250 HA -0.09 0.16 0.57 -0.75 4.32 4.20 1dxqA1 LYS 250 HB2 -0.14 0.02 0.10 -0.04 1.87 1.81 1dxqA1 LYS 250 HB3 -0.19 -0.06 0.16 -0.04 1.79 1.66 1dxqA1 LYS 250 HG2 -0.67 0.01 -0.37 -0.04 1.46 0.40 1dxqA1 LYS 250 HG3 -0.27 -0.01 0.06 -0.04 1.46 1.20 1dxqA1 LYS 250 HD2 -0.23 -0.01 0.01 -0.04 1.69 1.43 1dxqA1 LYS 250 HD3 -0.44 -0.01 -0.01 -0.04 1.68 1.18 1dxqA1 LYS 250 HE2 -0.99 0.00 -0.05 -0.04 2.99 1.91 1dxqA1 LYS 250 HE3 -0.33 -0.01 -0.00 -0.04 2.99 2.60 1dxqA1 PHE 251 H 0.10 -0.03 0.03 -0.55 8.34 7.89 1dxqA1 PHE 251 HA 0.01 0.15 0.87 -0.75 4.62 4.89 1dxqA1 PHE 251 HB2 -0.01 -0.09 0.10 -0.04 3.15 3.11 1dxqA1 PHE 251 HB3 -0.00 0.18 0.07 -0.04 3.06 3.26 1dxqA1 PHE 251 HD2 -0.01 0.15 -0.10 -0.04 7.28 7.28 1dxqA1 PHE 251 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 1dxqA1 PHE 251 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.20 1dxqA1 GLY 252 H 0.25 0.49 0.12 -0.55 8.43 8.74 1dxqA1 GLY 252 HA2 0.09 0.15 0.49 -0.51 4.01 4.23 1dxqA1 GLY 252 HA3 0.12 -0.03 0.27 -0.51 4.01 3.86 1dxqA1 LEU 253 H 0.10 0.48 0.23 -0.55 8.37 8.63 1dxqA1 LEU 253 HA 0.15 0.18 0.68 -0.75 4.35 4.60 1dxqA1 LEU 253 HB2 0.18 -0.12 0.22 -0.04 1.64 1.87 1dxqA1 LEU 253 HB3 0.28 -0.04 -0.00 -0.04 1.64 1.84 1dxqA1 LEU 253 HG 0.06 0.05 0.00 -0.04 1.64 1.71 1dxqA1 LEU 253 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1dxqA1 LEU 253 HD23 0.11 0.02 -0.07 -0.04 0.89 0.92 1dxqA1 SER 254 H 0.14 0.20 0.10 -0.55 8.46 8.34 1dxqA1 SER 254 HA 0.07 0.25 0.73 -0.75 4.49 4.78 1dxqA1 SER 254 HB2 0.17 -0.07 0.14 -0.04 3.95 4.15 1dxqA1 SER 254 HB3 0.23 0.21 -0.03 -0.04 3.93 4.30 1dxqA1 VAL 255 H -0.23 0.19 0.07 -0.55 8.24 7.72 1dxqA1 VAL 255 HA -0.21 0.10 0.30 -0.75 4.13 3.57 1dxqA1 VAL 255 HB -0.73 -0.02 0.06 -0.04 2.12 1.39 1dxqA1 VAL 255 HG13 -0.21 0.02 -0.15 -0.04 0.97 0.60 1dxqA1 VAL 255 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 1dxqA1 GLY 256 H -2.57 0.06 -0.14 -0.55 8.43 5.23 1dxqA1 GLY 256 HA2 -0.63 0.14 0.49 -0.51 4.01 3.50 1dxqA1 GLY 256 HA3 -0.99 0.05 0.24 -0.51 4.01 2.80 1dxqA1 HIS 257 H -0.33 0.00 -0.49 -0.55 8.41 7.05 1dxqA1 HIS 257 HA -0.13 0.21 0.84 -0.75 4.63 4.80 1dxqA1 HIS 257 HB2 0.04 -0.19 0.19 -0.04 3.26 3.27 1dxqA1 HIS 257 HB3 0.04 0.06 0.20 -0.04 3.20 3.47 1dxqA1 HIS 257 HD2 0.13 0.05 -0.03 -0.04 6.97 7.08 1dxqA1 HIS 257 HE1 0.05 0.08 -0.07 -0.04 7.75 7.76 1dxqA1 HIS 258 H -0.32 0.30 -0.37 -0.55 8.41 7.48 1dxqA1 HIS 258 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1dxqA1 HIS 258 HB2 -0.01 0.20 -0.00 -0.04 3.26 3.41 1dxqA1 HIS 258 HB3 -0.08 0.08 0.05 -0.04 3.20 3.21 1dxqA1 HIS 258 HD2 -0.15 0.22 0.08 -0.04 6.97 7.09 1dxqA1 HIS 258 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 1dxqA1 LEU 259 H -0.37 0.04 -0.31 -0.55 8.37 7.18 1dxqA1 LEU 259 HA -0.13 0.02 0.25 -0.75 4.35 3.73 1dxqA1 LEU 259 HB2 0.02 0.16 -0.22 -0.04 1.64 1.55 1dxqA1 LEU 259 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1dxqA1 LEU 259 HG 0.01 -0.08 -0.30 -0.04 1.64 1.23 1dxqA1 LEU 259 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1dxqA1 LEU 259 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1dxqA1 GLY 260 H 0.27 -0.04 -0.56 -0.55 8.43 7.56 1dxqA1 GLY 260 HA2 0.27 -0.06 0.26 -0.51 4.01 3.97 1dxqA1 GLY 260 HA3 0.10 0.08 0.44 -0.51 4.01 4.12 1dxqA1 LYS 261 H 0.12 0.57 -0.47 -0.55 8.42 8.09 1dxqA1 LYS 261 HA 0.03 0.10 0.69 -0.75 4.32 4.39 1dxqA1 LYS 261 HB2 0.09 -0.08 -0.18 -0.04 1.87 1.66 1dxqA1 LYS 261 HB3 0.01 0.22 0.15 -0.04 1.79 2.13 1dxqA1 LYS 261 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.23 1dxqA1 LYS 261 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1dxqA1 LYS 261 HD2 0.03 -0.08 -0.74 -0.04 1.69 0.85 1dxqA1 LYS 261 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1dxqA1 LYS 261 HE2 0.01 0.35 0.05 -0.04 2.99 3.35 1dxqA1 LYS 261 HE3 0.01 -0.14 -0.06 -0.04 2.99 2.76 1dxqA1 SER 262 H 0.01 0.28 0.20 -0.55 8.46 8.40 1dxqA1 SER 262 HA 0.07 0.01 0.51 -0.75 4.49 4.34 1dxqA1 SER 262 HB2 0.25 0.05 -0.02 -0.04 3.95 4.19 1dxqA1 SER 262 HB3 0.01 -0.01 0.10 -0.04 3.93 4.00 1dxqA1 ILE 263 H 0.08 0.08 0.15 -0.55 8.25 8.02 1dxqA1 ILE 263 HA 0.09 0.12 0.39 -0.75 4.18 4.03 1dxqA1 ILE 263 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 1dxqA1 ILE 263 HG12 0.03 0.06 -0.02 -0.04 1.49 1.52 1dxqA1 ILE 263 HG13 -0.01 0.07 0.08 -0.04 1.21 1.31 1dxqA1 ILE 263 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.55 1dxqA1 ILE 263 HD13 -0.09 -0.03 0.03 -0.04 0.88 0.76 1dxqA1 PRO 264 HA -0.72 0.08 0.28 -0.51 4.44 3.56 1dxqA1 PRO 264 HB2 -0.10 -0.33 0.11 -0.04 2.28 1.91 1dxqA1 PRO 264 HB3 -0.21 0.07 0.07 -0.04 2.02 1.90 1dxqA1 PRO 264 HG2 -0.00 0.31 -0.17 -0.04 2.03 2.13 1dxqA1 PRO 264 HG3 -0.09 0.25 -0.01 -0.04 2.03 2.14 1dxqA1 PRO 264 HD2 -0.01 -0.06 -0.21 -0.04 3.68 3.36 1dxqA1 PRO 264 HD3 0.06 0.16 -0.06 -0.04 3.65 3.77 1dxqA1 ALA 265 H -0.10 0.02 -0.06 -0.55 8.40 7.71 1dxqA1 ALA 265 HA -0.06 0.19 0.49 -0.75 4.34 4.20 1dxqA1 ALA 265 HB3 -0.10 0.06 0.03 -0.04 1.41 1.36 1dxqA1 ASP 266 H -0.04 0.27 0.07 -0.55 8.40 8.15 1dxqA1 ASP 266 HA 0.00 0.08 0.64 -0.75 4.63 4.60 1dxqA1 ASP 266 HB2 -0.01 0.14 0.20 -0.04 2.71 3.00 1dxqA1 ASP 266 HB3 0.01 -0.12 0.25 -0.04 2.70 2.80 1dxqA1 ASN 267 H -0.02 0.49 -0.64 -0.55 8.53 7.80 1dxqA1 ASN 267 HA -0.01 0.21 0.41 -0.75 4.76 4.62 1dxqA1 ASN 267 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 1dxqA1 ASN 267 HB3 -0.00 -0.08 0.10 -0.04 2.79 2.77 1dxqA1 ASN 267 HD21 0.17 0.12 0.15 -0.04 7.03 7.43 1dxqA1 ASN 267 HD22 0.14 0.13 0.19 -0.04 7.74 8.16 1dxqA1 GLN 268 H 0.03 -0.05 -0.27 -0.55 8.47 7.63 1dxqA1 GLN 268 HA 0.02 0.31 0.79 -0.75 4.36 4.72 1dxqA1 GLN 268 HB2 0.11 -0.15 0.07 -0.04 2.15 2.14 1dxqA1 GLN 268 HB3 0.13 0.03 0.07 -0.04 2.02 2.21 1dxqA1 GLN 268 HG2 0.20 -0.13 -0.13 -0.04 2.40 2.30 1dxqA1 GLN 268 HG3 0.37 0.08 0.02 -0.04 2.39 2.82 1dxqA1 GLN 268 HE21 -0.36 0.06 -0.12 -0.04 6.97 6.52 1dxqA1 GLN 268 HE22 0.05 -0.02 -0.17 -0.04 7.69 7.51 1dxqA1 ILE 269 H 0.02 -0.00 -0.26 -0.55 8.25 7.45 1dxqA1 ILE 269 HA 0.02 0.27 1.01 -0.75 4.18 4.73 1dxqA1 ILE 269 HB 0.02 -0.13 0.13 -0.04 1.89 1.87 1dxqA1 ILE 269 HG12 0.02 0.14 -0.10 -0.04 1.49 1.51 1dxqA1 ILE 269 HG13 0.04 -0.16 -0.24 -0.04 1.21 0.81 1dxqA1 ILE 269 HG23 0.02 0.02 -0.09 -0.04 0.93 0.85 1dxqA1 ILE 269 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.82 1dxqA1 LYS 270 H 0.00 0.77 0.25 -0.55 8.42 8.89 1dxqA1 LYS 270 HA 0.01 0.21 1.03 -0.75 4.32 4.82 1dxqA1 LYS 270 HB2 0.00 -0.09 -0.08 -0.04 1.87 1.67 1dxqA1 LYS 270 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1dxqA1 LYS 270 HG2 0.00 0.08 -0.29 -0.04 1.46 1.21 1dxqA1 LYS 270 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1dxqA1 LYS 270 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1dxqA1 LYS 270 HD3 -0.01 -0.07 -0.08 -0.04 1.68 1.48 1dxqA1 LYS 270 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 1dxqA1 LYS 270 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1dxqA1 ALA 271 H 0.02 0.16 0.08 -0.55 8.40 8.11 1dxqA1 ALA 271 HA 0.02 0.09 0.68 -0.75 4.34 4.38 1dxqA1 ALA 271 HB3 0.03 0.03 -0.11 -0.04 1.41 1.33 1dxqA1 ARG 272 H 0.00 0.47 0.28 -0.55 8.46 8.65 1dxqA1 ARG 272 HA -0.00 0.09 0.30 -0.75 4.34 3.98 1dxqA1 ARG 272 HB2 -0.00 0.29 -0.03 -0.04 1.90 2.12 1dxqA1 ARG 272 HB3 -0.02 -0.07 -0.25 -0.04 1.80 1.42 1dxqA1 ARG 272 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 1dxqA1 ARG 272 HG3 -0.02 -0.26 0.18 -0.04 1.67 1.52 1dxqA1 ARG 272 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 1dxqA1 ARG 272 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1dxqA1 LYS 273 H -0.04 0.11 0.03 -0.55 8.42 7.96 1dxqA1 LYS 273 HA -0.11 0.11 0.25 -0.75 4.32 3.81 1dxqA1 LYS 273 HB2 -0.10 -0.01 -0.12 -0.04 1.87 1.60 1dxqA1 LYS 273 HB3 -0.17 0.01 0.06 -0.04 1.79 1.65 1dxqA1 LYS 273 HG2 -0.22 0.01 0.23 -0.04 1.46 1.44 1dxqA1 LYS 273 HG3 -0.12 0.08 -0.19 -0.04 1.46 1.18 1dxqA1 LYS 273 HD2 -0.61 -0.01 0.02 -0.04 1.69 1.05 1dxqA1 LYS 273 HD3 -1.27 -0.00 0.00 -0.04 1.68 0.37 1dxqA1 LYS 273 HE2 -0.13 0.03 -0.06 -0.04 2.99 2.79 1dxqA1 LYS 273 HE3 -0.18 -0.04 -0.04 -0.04 2.99 2.69