============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 2 1.000 -19.314 -3.676 -16.890 -99.200 -91.000 PHE 9 1.000 -7.280 -21.269 -16.942 -99.200 -91.000 HIS 22 0.900 -3.796 -28.206 -11.929 -99.200 -91.000 HIS 32 0.900 -11.161 -16.041 -4.853 -99.200 -91.000 TYR 38 0.840 -6.231 -5.672 -13.462 -99.200 -91.000 PHE 46 1.000 -11.595 -17.298 -15.243 -99.200 -91.000 TYR 49 0.840 -14.035 -26.399 -26.093 -99.200 -91.000 TRP 59 1.040 -14.647 -33.994 -27.551 -99.200 -91.000 TRP6 59 1.020 -14.308 -31.924 -28.653 -99.200 -91.000 PHE 64 1.000 -11.772 -35.837 -20.073 -99.200 -91.000 TYR 76 0.840 -15.886 -22.770 -12.220 -99.200 -91.000 TYR 86 0.840 -22.766 -9.124 -11.932 -99.200 -91.000 PHE 89 1.000 -16.780 -18.930 -13.423 -99.200 -91.000 TYR 103 0.840 -27.970 -29.434 -24.294 -99.200 -91.000 TYR 119 0.840 -25.605 -19.414 -25.651 -99.200 -91.000 PHE 123 1.000 -26.377 -20.540 -34.602 -99.200 -91.000 TRP 125 1.040 -16.073 -23.795 -35.889 -99.200 -91.000 TRP6 125 1.020 -13.940 -23.031 -35.231 -99.200 -91.000 TRP 131 1.040 -19.247 -29.393 -27.891 -99.200 -91.000 TRP6 131 1.020 -18.671 -30.927 -26.184 -99.200 -91.000 TYR 132 0.840 -29.216 -32.564 -29.466 -99.200 -91.000 HIS 155 0.900 -20.007 -21.869 -35.911 -99.200 -91.000 TYR 168 0.840 -36.619 -8.365 -31.081 -99.200 -91.000 TYR 174 0.840 -23.300 -11.329 -28.670 -99.200 -91.000 TYR 180 0.840 -11.628 -25.342 -31.533 -99.200 -91.000 TRP 188 1.040 -12.717 -14.508 -31.840 -99.200 -91.000 TRP6 188 1.020 -11.595 -12.982 -30.426 -99.200 -91.000 TRP 197 1.040 -21.786 -0.358 -37.715 -99.200 -91.000 TRP6 197 1.020 -22.495 1.799 -37.051 -99.200 -91.000 HIS 198 0.900 -23.691 -5.630 -38.695 -99.200 -91.000 TYR 202 0.840 -19.504 -0.242 -24.372 -99.200 -91.000 TYR 211 0.840 -5.724 -26.086 -28.466 -99.200 -91.000 PHE 215 1.000 2.265 -20.717 -30.000 -99.200 -91.000 TYR 216 0.840 -0.459 -23.720 -22.957 -99.200 -91.000 TYR 217 0.840 3.544 -16.819 -25.924 -99.200 -91.000 PHE 218 1.000 -2.466 -21.458 -30.996 -99.200 -91.000 PHE 226 1.000 -21.694 3.547 -27.999 -99.200 -91.000 HIS 235 0.900 0.259 -5.729 -25.752 -99.200 -91.000 TRP 239 1.040 -0.785 -18.085 -16.693 -99.200 -91.000 TRP6 239 1.020 -2.605 -19.086 -15.579 -99.200 -91.000 TYR 247 0.840 -17.548 4.652 -19.032 -99.200 -91.000 TRP 258 1.040 -25.976 8.143 -31.915 -99.200 -91.000 TRP6 258 1.020 -24.115 6.696 -32.099 -99.200 -91.000 TYR 265 0.840 -37.130 2.798 -34.665 -99.200 -91.000 HIS 269 0.900 -39.769 0.038 -35.834 -99.200 -91.000 TYR 272 0.840 -37.833 6.827 -39.005 -99.200 -91.000 HIS 280 0.900 -43.894 -1.615 -38.862 -99.200 -91.000 TYR 286 0.840 -32.059 -14.108 -43.633 -99.200 -91.000 TYR 295 0.840 -30.831 -20.294 -43.918 -99.200 -91.000 TRP 299 1.040 -24.932 -23.210 -51.326 -99.200 -91.000 TRP6 299 1.020 -25.531 -20.925 -51.489 -99.200 -91.000 HIS 302 0.900 -25.041 -30.097 -57.112 -99.200 -91.000 TYR 311 0.840 -12.827 -33.267 -37.908 -99.200 -91.000 TYR 313 0.840 -17.327 -36.245 -34.314 -99.200 -91.000 PHE 320 1.000 -21.703 -38.622 -31.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyuA1 GLY 13 HA2 -0.42 0.08 0.43 -0.51 4.01 3.59 2dyuA1 GLY 13 HA3 -0.69 -0.11 0.16 -0.51 4.01 2.86 2dyuA1 PHE 14 H -0.54 0.52 0.37 -0.55 8.34 8.14 2dyuA1 PHE 14 HA -0.14 0.17 0.45 -0.75 4.62 4.34 2dyuA1 PHE 14 HB2 -0.11 0.01 0.13 -0.04 3.15 3.14 2dyuA1 PHE 14 HB3 -0.14 0.04 -0.14 -0.04 3.06 2.79 2dyuA1 PHE 14 HD2 -0.16 0.09 -0.26 -0.04 7.28 6.90 2dyuA1 PHE 14 HE2 -0.18 -0.04 -0.16 -0.04 7.38 6.96 2dyuA1 PHE 14 HZ -0.18 -0.04 -0.14 -0.04 7.32 6.92 2dyuA1 LEU 15 H 0.06 0.29 0.17 -0.55 8.37 8.35 2dyuA1 LEU 15 HA -0.23 0.17 0.83 -0.75 4.35 4.37 2dyuA1 LEU 15 HB2 -0.04 -0.00 -0.06 -0.04 1.64 1.50 2dyuA1 LEU 15 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 2dyuA1 LEU 15 HG -0.09 0.07 -0.28 -0.04 1.64 1.29 2dyuA1 LEU 15 HD13 -0.08 0.02 -0.18 -0.04 0.93 0.66 2dyuA1 LEU 15 HD23 0.05 0.00 -0.15 -0.04 0.89 0.76 2dyuA1 VAL 16 H -0.23 0.60 0.40 -0.55 8.24 8.46 2dyuA1 VAL 16 HA 0.03 0.21 1.06 -0.75 4.13 4.66 2dyuA1 VAL 16 HB -0.08 -0.02 -0.07 -0.04 2.12 1.90 2dyuA1 VAL 16 HG13 -0.19 0.04 -0.06 -0.04 0.97 0.72 2dyuA1 VAL 16 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 2dyuA1 ALA 17 H -0.08 0.76 0.40 -0.55 8.40 8.93 2dyuA1 ALA 17 HA -0.18 0.29 0.90 -0.75 4.34 4.59 2dyuA1 ALA 17 HB3 -0.21 -0.01 -0.02 -0.04 1.41 1.14 2dyuA1 ALA 18 H -0.11 0.74 0.27 -0.55 8.40 8.75 2dyuA1 ALA 18 HA -0.15 0.15 0.98 -0.75 4.34 4.57 2dyuA1 ALA 18 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.31 2dyuA1 ILE 19 H -0.24 0.70 0.30 -0.55 8.25 8.46 2dyuA1 ILE 19 HA -0.04 0.22 0.71 -0.75 4.18 4.31 2dyuA1 ILE 19 HB -0.52 -0.02 0.15 -0.04 1.89 1.46 2dyuA1 ILE 19 HG12 -0.29 0.04 -0.15 -0.04 1.49 1.05 2dyuA1 ILE 19 HG13 -0.19 -0.00 -0.26 -0.04 1.21 0.71 2dyuA1 ILE 19 HG23 0.25 -0.01 -0.24 -0.04 0.93 0.88 2dyuA1 ILE 19 HD13 -0.90 0.01 -0.18 -0.04 0.88 -0.23 2dyuA1 GLN 20 H 0.04 0.78 0.18 -0.55 8.47 8.93 2dyuA1 GLN 20 HA 0.04 0.15 0.64 -0.75 4.36 4.43 2dyuA1 GLN 20 HB2 0.01 0.04 0.29 -0.04 2.15 2.45 2dyuA1 GLN 20 HB3 -0.02 -0.10 0.17 -0.04 2.02 2.02 2dyuA1 GLN 20 HG2 0.03 0.07 -0.07 -0.04 2.40 2.38 2dyuA1 GLN 20 HG3 0.03 0.08 -0.08 -0.04 2.39 2.38 2dyuA1 GLN 20 HE21 0.05 0.20 -0.25 -0.04 6.97 6.93 2dyuA1 GLN 20 HE22 0.05 -0.04 -0.46 -0.04 7.69 7.19 2dyuA1 PHE 21 H 0.20 0.43 0.15 -0.55 8.34 8.57 2dyuA1 PHE 21 HA -0.32 0.13 0.41 -0.75 4.62 4.09 2dyuA1 PHE 21 HB2 0.21 0.05 0.06 -0.04 3.15 3.43 2dyuA1 PHE 21 HB3 0.11 -0.08 0.16 -0.04 3.06 3.21 2dyuA1 PHE 21 HD2 0.21 -0.08 -0.13 -0.04 7.28 7.24 2dyuA1 PHE 21 HE2 0.28 0.03 -0.10 -0.04 7.38 7.55 2dyuA1 PHE 21 HZ 0.16 -0.04 0.02 -0.04 7.32 7.42 2dyuA1 PRO 22 HA -0.14 0.04 0.89 -0.51 4.44 4.72 2dyuA1 PRO 22 HB2 -1.01 0.03 -0.11 -0.04 2.28 1.15 2dyuA1 PRO 22 HB3 -0.65 -0.01 0.06 -0.04 2.02 1.37 2dyuA1 PRO 22 HG2 -1.63 0.06 0.10 -0.04 2.03 0.53 2dyuA1 PRO 22 HG3 -1.99 0.03 0.08 -0.04 2.03 0.11 2dyuA1 PRO 22 HD2 -2.62 0.13 0.25 -0.04 3.68 1.40 2dyuA1 PRO 22 HD3 -1.62 0.14 0.37 -0.04 3.65 2.50 2dyuA1 VAL 23 H 0.17 0.47 0.25 -0.55 8.24 8.58 2dyuA1 VAL 23 HA 0.04 0.25 0.97 -0.75 4.13 4.63 2dyuA1 VAL 23 HB 0.37 -0.02 0.01 -0.04 2.12 2.44 2dyuA1 VAL 23 HG13 0.30 0.03 0.15 -0.04 0.97 1.41 2dyuA1 VAL 23 HG23 0.27 0.06 -0.03 -0.04 0.95 1.22 2dyuA1 PRO 24 HA 0.18 -0.05 0.46 -0.51 4.44 4.52 2dyuA1 PRO 24 HB2 0.07 0.15 -0.06 -0.04 2.28 2.40 2dyuA1 PRO 24 HB3 0.05 -0.02 0.09 -0.04 2.02 2.10 2dyuA1 PRO 24 HG2 0.10 0.03 0.02 -0.04 2.03 2.14 2dyuA1 PRO 24 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 2dyuA1 PRO 24 HD2 0.18 0.11 0.12 -0.04 3.68 4.04 2dyuA1 PRO 24 HD3 0.06 0.27 0.20 -0.04 3.65 4.14 2dyuA1 ILE 25 H 0.12 0.04 0.04 -0.55 8.25 7.90 2dyuA1 ILE 25 HA 0.13 0.15 0.61 -0.75 4.18 4.31 2dyuA1 ILE 25 HB 0.07 -0.03 0.06 -0.04 1.89 1.95 2dyuA1 ILE 25 HG12 0.08 0.12 0.10 -0.04 1.49 1.75 2dyuA1 ILE 25 HG13 0.09 -0.16 -0.20 -0.04 1.21 0.90 2dyuA1 ILE 25 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.77 2dyuA1 ILE 25 HD13 0.04 0.03 -0.03 -0.04 0.88 0.87 2dyuA1 VAL 26 H 0.16 0.14 0.12 -0.55 8.24 8.11 2dyuA1 VAL 26 HA 0.11 0.09 0.81 -0.75 4.13 4.39 2dyuA1 VAL 26 HB 0.28 -0.04 0.16 -0.04 2.12 2.48 2dyuA1 VAL 26 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 2dyuA1 VAL 26 HG23 0.15 0.06 -0.34 -0.04 0.95 0.79 2dyuA1 ASN 27 H 0.11 0.12 0.14 -0.55 8.53 8.36 2dyuA1 ASN 27 HA 0.26 0.23 0.85 -0.75 4.76 5.35 2dyuA1 ASN 27 HB2 0.08 -0.02 0.01 -0.04 2.88 2.92 2dyuA1 ASN 27 HB3 0.10 0.03 0.09 -0.04 2.79 2.96 2dyuA1 ASN 27 HD21 0.05 0.01 -0.13 -0.04 7.03 6.92 2dyuA1 ASN 27 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 2dyuA1 SER 28 H 0.06 0.16 0.08 -0.55 8.46 8.21 2dyuA1 SER 28 HA 0.16 0.23 0.72 -0.75 4.49 4.86 2dyuA1 SER 28 HB2 0.04 -0.05 0.12 -0.04 3.95 4.03 2dyuA1 SER 28 HB3 0.08 0.23 -0.26 -0.04 3.93 3.93 2dyuA1 ARG 29 H 0.00 0.24 0.16 -0.55 8.46 8.31 2dyuA1 ARG 29 HA -0.15 0.20 0.59 -0.75 4.34 4.23 2dyuA1 ARG 29 HB2 -0.01 0.15 0.19 -0.04 1.90 2.20 2dyuA1 ARG 29 HB3 -0.00 -0.05 0.15 -0.04 1.80 1.85 2dyuA1 ARG 29 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 2dyuA1 ARG 29 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 2dyuA1 ARG 29 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 2dyuA1 ARG 29 HD3 -0.07 -0.12 0.18 -0.04 3.22 3.17 2dyuA1 LYS 30 H 0.00 0.09 -0.14 -0.55 8.42 7.82 2dyuA1 LYS 30 HA 0.01 0.11 0.42 -0.75 4.32 4.11 2dyuA1 LYS 30 HB2 0.02 0.05 0.09 -0.04 1.87 1.98 2dyuA1 LYS 30 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 2dyuA1 LYS 30 HG2 0.03 0.02 -0.27 -0.04 1.46 1.20 2dyuA1 LYS 30 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 2dyuA1 LYS 30 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2dyuA1 LYS 30 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2dyuA1 LYS 30 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2dyuA1 LYS 30 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2dyuA1 ASP 31 H -0.00 0.05 -0.27 -0.55 8.40 7.63 2dyuA1 ASP 31 HA 0.04 0.09 0.46 -0.75 4.63 4.46 2dyuA1 ASP 31 HB2 -0.00 0.02 0.19 -0.04 2.71 2.87 2dyuA1 ASP 31 HB3 0.05 0.14 0.06 -0.04 2.70 2.90 2dyuA1 ILE 32 H -0.07 0.29 -0.17 -0.55 8.25 7.75 2dyuA1 ILE 32 HA 0.02 0.21 0.55 -0.75 4.18 4.20 2dyuA1 ILE 32 HB -0.11 0.05 0.23 -0.04 1.89 2.02 2dyuA1 ILE 32 HG12 -0.15 0.04 0.09 -0.04 1.49 1.43 2dyuA1 ILE 32 HG13 -0.32 -0.00 0.07 -0.04 1.21 0.91 2dyuA1 ILE 32 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 2dyuA1 ILE 32 HD13 -0.50 0.00 -0.03 -0.04 0.88 0.32 2dyuA1 ASP 33 H -0.01 0.61 -0.01 -0.55 8.40 8.44 2dyuA1 ASP 33 HA -0.03 -0.00 0.48 -0.75 4.63 4.32 2dyuA1 ASP 33 HB2 0.02 0.11 0.16 -0.04 2.71 2.96 2dyuA1 ASP 33 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 2dyuA1 HIS 34 H 0.15 0.41 -0.27 -0.55 8.41 8.15 2dyuA1 HIS 34 HA 0.05 -0.01 0.51 -0.75 4.63 4.42 2dyuA1 HIS 34 HB2 0.04 0.02 0.14 -0.04 3.26 3.43 2dyuA1 HIS 34 HB3 0.06 0.20 0.22 -0.04 3.20 3.63 2dyuA1 HIS 34 HD2 0.05 -0.02 0.02 -0.04 6.97 6.97 2dyuA1 HIS 34 HE1 0.10 0.01 -0.03 -0.04 7.75 7.80 2dyuA1 ASN 35 H 0.19 0.60 0.01 -0.55 8.53 8.79 2dyuA1 ASN 35 HA 0.30 -0.02 0.50 -0.75 4.76 4.79 2dyuA1 ASN 35 HB2 0.13 0.23 0.32 -0.04 2.88 3.52 2dyuA1 ASN 35 HB3 0.21 0.11 0.18 -0.04 2.79 3.25 2dyuA1 ASN 35 HD21 0.18 -0.13 -0.20 -0.04 7.03 6.84 2dyuA1 ASN 35 HD22 0.16 0.37 -0.10 -0.04 7.74 8.13 2dyuA1 ILE 36 H 0.03 0.54 -0.15 -0.55 8.25 8.12 2dyuA1 ILE 36 HA 0.05 -0.01 0.44 -0.75 4.18 3.90 2dyuA1 ILE 36 HB -0.09 0.12 0.21 -0.04 1.89 2.09 2dyuA1 ILE 36 HG12 -0.26 -0.08 0.02 -0.04 1.49 1.13 2dyuA1 ILE 36 HG13 -0.03 0.18 0.09 -0.04 1.21 1.42 2dyuA1 ILE 36 HG23 -0.36 -0.03 -0.09 -0.04 0.93 0.41 2dyuA1 ILE 36 HD13 -0.15 -0.04 -0.07 -0.04 0.88 0.57 2dyuA1 GLU 37 H -0.02 0.57 -0.07 -0.55 8.60 8.53 2dyuA1 GLU 37 HA -0.01 0.01 0.50 -0.75 4.29 4.04 2dyuA1 GLU 37 HB2 -0.08 0.10 0.20 -0.04 2.09 2.27 2dyuA1 GLU 37 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2dyuA1 GLU 37 HG2 -0.03 0.11 0.07 -0.04 2.34 2.44 2dyuA1 GLU 37 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2dyuA1 SER 38 H -0.01 0.68 -0.07 -0.55 8.46 8.52 2dyuA1 SER 38 HA 0.11 -0.02 0.46 -0.75 4.49 4.28 2dyuA1 SER 38 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 2dyuA1 SER 38 HB3 0.39 0.13 0.20 -0.04 3.93 4.60 2dyuA1 ILE 39 H 0.05 0.73 -0.08 -0.55 8.25 8.40 2dyuA1 ILE 39 HA -0.16 -0.00 0.49 -0.75 4.18 3.75 2dyuA1 ILE 39 HB -0.12 0.12 0.18 -0.04 1.89 2.03 2dyuA1 ILE 39 HG12 -1.31 -0.09 0.01 -0.04 1.49 0.07 2dyuA1 ILE 39 HG13 -0.69 0.13 0.06 -0.04 1.21 0.66 2dyuA1 ILE 39 HG23 -1.04 -0.03 -0.15 -0.04 0.93 -0.33 2dyuA1 ILE 39 HD13 -0.32 -0.03 -0.22 -0.04 0.88 0.28 2dyuA1 ILE 40 H 0.03 0.56 -0.14 -0.55 8.25 8.15 2dyuA1 ILE 40 HA -0.00 0.00 0.39 -0.75 4.18 3.81 2dyuA1 ILE 40 HB 0.05 0.10 0.20 -0.04 1.89 2.20 2dyuA1 ILE 40 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.48 2dyuA1 ILE 40 HG13 0.11 0.07 0.05 -0.04 1.21 1.40 2dyuA1 ILE 40 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.93 2dyuA1 ILE 40 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.58 2dyuA1 ARG 41 H 0.10 0.66 -0.06 -0.55 8.46 8.61 2dyuA1 ARG 41 HA 0.18 0.00 0.43 -0.75 4.34 4.20 2dyuA1 ARG 41 HB2 0.09 0.12 0.16 -0.04 1.90 2.23 2dyuA1 ARG 41 HB3 0.05 -0.05 -0.01 -0.04 1.80 1.75 2dyuA1 ARG 41 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 2dyuA1 ARG 41 HG3 0.05 0.17 0.05 -0.04 1.67 1.90 2dyuA1 ARG 41 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2dyuA1 ARG 41 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2dyuA1 THR 42 H 0.21 0.55 -0.23 -0.55 8.28 8.26 2dyuA1 THR 42 HA 0.18 -0.01 0.43 -0.75 4.39 4.24 2dyuA1 THR 42 HB 0.54 0.12 0.14 -0.04 4.32 5.08 2dyuA1 THR 42 HG23 0.48 -0.03 -0.09 -0.04 1.22 1.54 2dyuA1 LEU 43 H 0.20 0.56 -0.18 -0.55 8.37 8.40 2dyuA1 LEU 43 HA 0.22 -0.01 0.39 -0.75 4.35 4.19 2dyuA1 LEU 43 HB2 0.20 0.04 0.06 -0.04 1.64 1.90 2dyuA1 LEU 43 HB3 -0.15 0.12 0.13 -0.04 1.64 1.71 2dyuA1 LEU 43 HG 0.13 -0.04 -0.08 -0.04 1.64 1.62 2dyuA1 LEU 43 HD13 0.24 -0.02 -0.14 -0.04 0.93 0.97 2dyuA1 LEU 43 HD23 -0.13 0.00 -0.36 -0.04 0.89 0.36 2dyuA1 HIS 44 H -0.04 0.56 -0.06 -0.55 8.41 8.32 2dyuA1 HIS 44 HA 0.08 0.08 0.45 -0.75 4.63 4.49 2dyuA1 HIS 44 HB2 0.06 0.06 0.13 -0.04 3.26 3.48 2dyuA1 HIS 44 HB3 0.05 -0.03 0.01 -0.04 3.20 3.18 2dyuA1 HIS 44 HD2 0.05 -0.04 -0.13 -0.04 6.97 6.80 2dyuA1 HIS 44 HE1 0.04 0.06 0.06 -0.04 7.75 7.86 2dyuA1 ALA 45 H 0.15 0.55 -0.19 -0.55 8.40 8.37 2dyuA1 ALA 45 HA 0.08 0.00 0.38 -0.75 4.34 4.05 2dyuA1 ALA 45 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2dyuA1 THR 46 H 0.14 0.57 -0.24 -0.55 8.28 8.21 2dyuA1 THR 46 HA 0.23 -0.02 0.48 -0.75 4.39 4.32 2dyuA1 THR 46 HB 0.09 0.16 0.11 -0.04 4.32 4.64 2dyuA1 THR 46 HG23 0.03 -0.03 -0.13 -0.04 1.22 1.05 2dyuA1 LYS 47 H 0.12 0.47 -0.19 -0.55 8.42 8.27 2dyuA1 LYS 47 HA 0.12 0.12 0.34 -0.75 4.32 4.15 2dyuA1 LYS 47 HB2 0.10 -0.02 0.04 -0.04 1.87 1.95 2dyuA1 LYS 47 HB3 0.13 0.04 0.10 -0.04 1.79 2.01 2dyuA1 LYS 47 HG2 0.09 0.16 0.04 -0.04 1.46 1.71 2dyuA1 LYS 47 HG3 0.08 -0.08 -0.13 -0.04 1.46 1.29 2dyuA1 LYS 47 HD2 0.09 -0.09 0.06 -0.04 1.69 1.71 2dyuA1 LYS 47 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 2dyuA1 LYS 47 HE2 0.06 0.28 0.07 -0.04 2.99 3.36 2dyuA1 LYS 47 HE3 0.06 -0.14 0.08 -0.04 2.99 2.94 2dyuA1 ALA 48 H 0.10 0.43 -0.25 -0.55 8.40 8.13 2dyuA1 ALA 48 HA 0.04 0.04 0.39 -0.75 4.34 4.05 2dyuA1 ALA 48 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2dyuA1 GLY 49 H 0.06 0.48 -0.24 -0.55 8.43 8.18 2dyuA1 GLY 49 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.77 2dyuA1 GLY 49 HA3 -0.12 -0.02 0.30 -0.51 4.01 3.66 2dyuA1 TYR 50 H 0.16 0.55 -0.37 -0.55 8.29 8.08 2dyuA1 TYR 50 HA 0.02 0.10 0.83 -0.75 4.56 4.75 2dyuA1 TYR 50 HB2 0.02 0.14 0.15 -0.04 3.06 3.33 2dyuA1 TYR 50 HB3 0.01 -0.16 0.07 -0.04 2.98 2.87 2dyuA1 TYR 50 HD2 0.02 0.07 -0.01 -0.04 7.15 7.18 2dyuA1 TYR 50 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 2dyuA1 PRO 51 HA 0.07 0.32 0.38 -0.51 4.44 4.70 2dyuA1 PRO 51 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.23 2dyuA1 PRO 51 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 2dyuA1 PRO 51 HG2 0.03 -0.08 0.04 -0.04 2.03 1.98 2dyuA1 PRO 51 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2dyuA1 PRO 51 HD2 -0.00 0.06 0.08 -0.04 3.68 3.77 2dyuA1 PRO 51 HD3 -0.01 0.33 -0.25 -0.04 3.65 3.68 2dyuA1 GLY 52 H 0.09 -0.01 -0.47 -0.55 8.43 7.49 2dyuA1 GLY 52 HA2 0.05 0.14 0.57 -0.51 4.01 4.27 2dyuA1 GLY 52 HA3 0.06 -0.10 0.24 -0.51 4.01 3.70 2dyuA1 VAL 53 H 0.11 0.58 -0.15 -0.55 8.24 8.22 2dyuA1 VAL 53 HA 0.05 -0.07 0.33 -0.75 4.13 3.68 2dyuA1 VAL 53 HB 0.05 -0.05 0.02 -0.04 2.12 2.10 2dyuA1 VAL 53 HG13 0.08 0.08 -0.13 -0.04 0.97 0.96 2dyuA1 VAL 53 HG23 -0.03 -0.08 -0.21 -0.04 0.95 0.60 2dyuA1 GLU 54 H 0.11 0.45 0.41 -0.55 8.60 9.02 2dyuA1 GLU 54 HA 0.09 0.36 1.12 -0.75 4.29 5.11 2dyuA1 GLU 54 HB2 0.08 -0.07 0.15 -0.04 2.09 2.21 2dyuA1 GLU 54 HB3 0.05 -0.10 0.21 -0.04 1.99 2.11 2dyuA1 GLU 54 HG2 0.07 0.13 0.05 -0.04 2.34 2.55 2dyuA1 GLU 54 HG3 0.08 0.22 -0.06 -0.04 2.34 2.55 2dyuA1 LEU 55 H 0.08 0.22 0.24 -0.55 8.37 8.36 2dyuA1 LEU 55 HA 0.05 0.29 0.88 -0.75 4.35 4.82 2dyuA1 LEU 55 HB2 -0.15 0.04 -0.11 -0.04 1.64 1.37 2dyuA1 LEU 55 HB3 0.17 -0.07 0.10 -0.04 1.64 1.80 2dyuA1 LEU 55 HG -0.02 -0.02 -0.30 -0.04 1.64 1.25 2dyuA1 LEU 55 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 2dyuA1 LEU 55 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 2dyuA1 ILE 56 H -0.03 0.72 0.28 -0.55 8.25 8.68 2dyuA1 ILE 56 HA -0.14 0.24 1.04 -0.75 4.18 4.57 2dyuA1 ILE 56 HB -0.03 0.01 0.10 -0.04 1.89 1.92 2dyuA1 ILE 56 HG12 -0.05 -0.00 -0.15 -0.04 1.49 1.24 2dyuA1 ILE 56 HG13 -0.00 -0.06 -0.44 -0.04 1.21 0.66 2dyuA1 ILE 56 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.46 2dyuA1 ILE 56 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 2dyuA1 ILE 57 H -0.28 0.57 0.33 -0.55 8.25 8.33 2dyuA1 ILE 57 HA -0.23 0.09 1.02 -0.75 4.18 4.31 2dyuA1 ILE 57 HB -0.13 -0.05 0.14 -0.04 1.89 1.81 2dyuA1 ILE 57 HG12 -0.10 0.01 -0.23 -0.04 1.49 1.12 2dyuA1 ILE 57 HG13 -0.11 -0.03 -0.41 -0.04 1.21 0.62 2dyuA1 ILE 57 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 2dyuA1 ILE 57 HD13 -0.06 -0.00 -0.21 -0.04 0.88 0.57 2dyuA1 PHE 58 H -0.09 0.55 0.33 -0.55 8.34 8.58 2dyuA1 PHE 58 HA -0.07 0.19 0.97 -0.75 4.62 4.96 2dyuA1 PHE 58 HB2 -0.27 0.07 0.25 -0.04 3.15 3.15 2dyuA1 PHE 58 HB3 -0.18 -0.02 0.13 -0.04 3.06 2.95 2dyuA1 PHE 58 HD2 -0.45 0.06 0.02 -0.04 7.28 6.88 2dyuA1 PHE 58 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.23 2dyuA1 PHE 58 HZ 0.03 0.04 -0.14 -0.04 7.32 7.20 2dyuA1 PRO 59 HA 0.08 0.00 0.41 -0.51 4.44 4.42 2dyuA1 PRO 59 HB2 0.20 0.11 0.01 -0.04 2.28 2.56 2dyuA1 PRO 59 HB3 0.13 0.01 0.03 -0.04 2.02 2.15 2dyuA1 PRO 59 HG2 0.23 -0.02 0.18 -0.04 2.03 2.38 2dyuA1 PRO 59 HG3 0.12 0.21 0.04 -0.04 2.03 2.36 2dyuA1 PRO 59 HD2 0.26 0.04 0.22 -0.04 3.68 4.16 2dyuA1 PRO 59 HD3 0.15 0.28 0.40 -0.04 3.65 4.44 2dyuA1 GLU 60 H 0.09 0.06 -0.13 -0.55 8.60 8.08 2dyuA1 GLU 60 HA -0.07 0.04 0.43 -0.75 4.29 3.94 2dyuA1 GLU 60 HB2 0.00 0.15 -0.33 -0.04 2.09 1.88 2dyuA1 GLU 60 HB3 0.11 -0.14 -0.37 -0.04 1.99 1.56 2dyuA1 GLU 60 HG2 -0.95 0.03 -0.12 -0.04 2.34 1.25 2dyuA1 GLU 60 HG3 -0.29 0.06 -0.06 -0.04 2.34 2.01 2dyuA1 TYR 61 H -0.15 0.12 0.10 -0.55 8.29 7.80 2dyuA1 TYR 61 HA 0.15 -0.00 0.29 -0.75 4.56 4.25 2dyuA1 TYR 61 HB2 0.22 0.23 -0.04 -0.04 3.06 3.43 2dyuA1 TYR 61 HB3 0.24 0.03 -0.00 -0.04 2.98 3.21 2dyuA1 TYR 61 HD2 0.32 0.04 -0.14 -0.04 7.15 7.33 2dyuA1 TYR 61 HE2 0.59 -0.01 -0.06 -0.04 6.85 7.33 2dyuA1 SER 62 H 0.15 0.32 -0.33 -0.55 8.46 8.06 2dyuA1 SER 62 HA 0.34 0.11 0.31 -0.75 4.49 4.50 2dyuA1 SER 62 HB2 -0.24 0.01 0.04 -0.04 3.95 3.72 2dyuA1 SER 62 HB3 0.22 0.00 0.01 -0.04 3.93 4.12 2dyuA1 THR 63 H 0.12 0.01 -0.15 -0.55 8.28 7.72 2dyuA1 THR 63 HA 0.10 0.14 0.53 -0.75 4.39 4.41 2dyuA1 THR 63 HB 0.10 -0.06 0.19 -0.04 4.32 4.51 2dyuA1 THR 63 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 2dyuA1 GLN 64 H 0.20 -0.04 -0.09 -0.55 8.47 7.99 2dyuA1 GLN 64 HA 0.09 0.19 0.77 -0.75 4.36 4.66 2dyuA1 GLN 64 HB2 0.25 -0.09 0.09 -0.04 2.15 2.35 2dyuA1 GLN 64 HB3 0.28 0.06 0.11 -0.04 2.02 2.42 2dyuA1 GLN 64 HG2 0.07 0.18 0.02 -0.04 2.40 2.63 2dyuA1 GLN 64 HG3 0.06 -0.04 -0.26 -0.04 2.39 2.10 2dyuA1 GLN 64 HE21 0.05 0.23 0.28 -0.04 6.97 7.49 2dyuA1 GLN 64 HE22 0.11 0.50 0.16 -0.04 7.69 8.42 2dyuA1 GLY 65 H 0.29 0.36 -0.05 -0.55 8.43 8.48 2dyuA1 GLY 65 HA2 0.27 0.14 0.35 -0.51 4.01 4.27 2dyuA1 GLY 65 HA3 0.23 0.04 0.50 -0.51 4.01 4.27 2dyuA1 LEU 66 H 0.11 0.19 0.10 -0.55 8.37 8.23 2dyuA1 LEU 66 HA -0.04 0.21 0.82 -0.75 4.35 4.59 2dyuA1 LEU 66 HB2 -0.23 0.02 0.07 -0.04 1.64 1.46 2dyuA1 LEU 66 HB3 -0.51 -0.02 0.22 -0.04 1.64 1.29 2dyuA1 LEU 66 HG -0.44 0.02 -0.26 -0.04 1.64 0.92 2dyuA1 LEU 66 HD13 -0.83 -0.02 -0.11 -0.04 0.93 -0.07 2dyuA1 LEU 66 HD23 -0.74 0.01 -0.04 -0.04 0.89 0.07 2dyuA1 ASN 67 H 0.14 0.31 -0.06 -0.55 8.53 8.37 2dyuA1 ASN 67 HA -0.18 0.13 0.87 -0.75 4.76 4.83 2dyuA1 ASN 67 HB2 0.13 0.08 0.21 -0.04 2.88 3.26 2dyuA1 ASN 67 HB3 0.05 0.02 0.23 -0.04 2.79 3.05 2dyuA1 ASN 67 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.96 2dyuA1 ASN 67 HD22 0.13 0.56 0.22 -0.04 7.74 8.60 2dyuA1 THR 68 H -0.57 0.30 0.15 -0.55 8.28 7.62 2dyuA1 THR 68 HA -2.42 0.08 0.25 -0.75 4.39 1.54 2dyuA1 THR 68 HB -0.87 0.10 0.13 -0.04 4.32 3.64 2dyuA1 THR 68 HG23 -1.36 0.04 0.00 -0.04 1.22 -0.14 2dyuA1 ALA 69 H -0.32 0.02 -0.32 -0.55 8.40 7.22 2dyuA1 ALA 69 HA -0.13 0.23 0.75 -0.75 4.34 4.43 2dyuA1 ALA 69 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 2dyuA1 LYS 70 H -0.30 0.32 -0.17 -0.55 8.42 7.72 2dyuA1 LYS 70 HA -0.23 0.25 0.93 -0.75 4.32 4.52 2dyuA1 LYS 70 HB2 -0.96 0.06 0.01 -0.04 1.87 0.94 2dyuA1 LYS 70 HB3 -1.62 -0.04 0.01 -0.04 1.79 0.09 2dyuA1 LYS 70 HG2 -0.22 -0.11 -0.31 -0.04 1.46 0.77 2dyuA1 LYS 70 HG3 -0.23 0.03 -0.04 -0.04 1.46 1.17 2dyuA1 LYS 70 HD2 -0.17 -0.05 -0.00 -0.04 1.69 1.42 2dyuA1 LYS 70 HD3 -0.15 0.13 -0.02 -0.04 1.68 1.60 2dyuA1 LYS 70 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dyuA1 LYS 70 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2dyuA1 TRP 71 H 0.07 0.19 0.08 -0.55 7.97 7.76 2dyuA1 TRP 71 HA 0.17 0.08 0.16 -0.75 4.62 4.27 2dyuA1 TRP 71 HB2 0.47 -0.00 0.05 -0.04 3.23 3.70 2dyuA1 TRP 71 HB3 0.16 0.00 -0.00 -0.04 3.23 3.35 2dyuA1 TRP 71 HD1 -0.09 -0.12 -0.08 -0.04 7.22 6.89 2dyuA1 TRP 71 HE1 -0.09 0.10 0.02 -0.04 10.20 10.19 2dyuA1 TRP 71 HE3 0.27 0.02 -0.08 -0.04 7.59 7.76 2dyuA1 TRP 71 HZ2 -0.15 0.25 0.07 -0.04 7.44 7.57 2dyuA1 TRP 71 HZ3 -0.08 -0.07 -0.06 -0.04 7.13 6.88 2dyuA1 TRP 71 HH2 -0.08 -0.02 -0.11 -0.04 7.19 6.94 2dyuA1 LEU 72 H 0.31 0.08 -0.44 -0.55 8.37 7.78 2dyuA1 LEU 72 HA 0.07 0.16 0.75 -0.75 4.35 4.58 2dyuA1 LEU 72 HB2 0.10 0.07 0.00 -0.04 1.64 1.77 2dyuA1 LEU 72 HB3 -0.05 0.07 0.05 -0.04 1.64 1.66 2dyuA1 LEU 72 HG -0.46 -0.11 -0.19 -0.04 1.64 0.84 2dyuA1 LEU 72 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2dyuA1 LEU 72 HD23 -0.52 0.02 -0.05 -0.04 0.89 0.31 2dyuA1 SER 73 H 0.10 0.43 -0.14 -0.55 8.46 8.30 2dyuA1 SER 73 HA 0.07 0.16 0.64 -0.75 4.49 4.60 2dyuA1 SER 73 HB2 0.08 -0.12 0.16 -0.04 3.95 4.03 2dyuA1 SER 73 HB3 0.02 0.13 0.17 -0.04 3.93 4.20 2dyuA1 GLU 74 H 0.08 0.18 0.17 -0.55 8.60 8.49 2dyuA1 GLU 74 HA 0.09 0.13 0.37 -0.75 4.29 4.12 2dyuA1 GLU 74 HB2 0.07 -0.05 0.13 -0.04 2.09 2.19 2dyuA1 GLU 74 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 2dyuA1 GLU 74 HG2 0.05 0.01 0.10 -0.04 2.34 2.45 2dyuA1 GLU 74 HG3 0.04 -0.00 0.05 -0.04 2.34 2.38 2dyuA1 GLU 75 H 0.16 0.08 -0.17 -0.55 8.60 8.12 2dyuA1 GLU 75 HA 0.11 0.05 0.37 -0.75 4.29 4.07 2dyuA1 GLU 75 HB2 0.16 -0.00 0.10 -0.04 2.09 2.31 2dyuA1 GLU 75 HB3 0.36 0.06 -0.00 -0.04 1.99 2.37 2dyuA1 GLU 75 HG2 0.12 0.04 -0.19 -0.04 2.34 2.27 2dyuA1 GLU 75 HG3 0.09 -0.02 0.12 -0.04 2.34 2.48 2dyuA1 PHE 76 H 0.38 0.38 -0.61 -0.55 8.34 7.94 2dyuA1 PHE 76 HA 0.11 0.05 0.54 -0.75 4.62 4.57 2dyuA1 PHE 76 HB2 0.18 0.18 -0.02 -0.04 3.15 3.44 2dyuA1 PHE 76 HB3 0.23 -0.01 0.03 -0.04 3.06 3.27 2dyuA1 PHE 76 HD2 0.17 -0.07 -0.22 -0.04 7.28 7.12 2dyuA1 PHE 76 HE2 0.09 0.00 -0.18 -0.04 7.38 7.25 2dyuA1 PHE 76 HZ 0.07 -0.05 -0.47 -0.04 7.32 6.83 2dyuA1 LEU 77 H 0.16 0.42 -0.28 -0.55 8.37 8.13 2dyuA1 LEU 77 HA 0.13 0.24 0.97 -0.75 4.35 4.93 2dyuA1 LEU 77 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 2dyuA1 LEU 77 HB3 0.08 -0.12 -0.05 -0.04 1.64 1.51 2dyuA1 LEU 77 HG 0.22 0.14 -0.40 -0.04 1.64 1.55 2dyuA1 LEU 77 HD13 0.09 -0.04 -0.23 -0.04 0.93 0.71 2dyuA1 LEU 77 HD23 0.24 0.04 -0.22 -0.04 0.89 0.91 2dyuA1 LEU 78 H 0.04 0.54 0.34 -0.55 8.37 8.74 2dyuA1 LEU 78 HA 0.01 0.18 0.96 -0.75 4.35 4.74 2dyuA1 LEU 78 HB2 -0.00 0.01 -0.09 -0.04 1.64 1.52 2dyuA1 LEU 78 HB3 -0.02 -0.11 0.08 -0.04 1.64 1.54 2dyuA1 LEU 78 HG 0.01 0.08 -0.19 -0.04 1.64 1.51 2dyuA1 LEU 78 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.74 2dyuA1 LEU 78 HD23 -0.02 0.05 -0.21 -0.04 0.89 0.67 2dyuA1 ASP 79 H -0.01 0.05 0.14 -0.55 8.40 8.03 2dyuA1 ASP 79 HA 0.01 0.21 0.77 -0.75 4.63 4.87 2dyuA1 ASP 79 HB2 -0.01 -0.15 0.08 -0.04 2.71 2.59 2dyuA1 ASP 79 HB3 -0.01 0.17 0.01 -0.04 2.70 2.83 2dyuA1 VAL 80 H -0.00 0.31 0.01 -0.55 8.24 8.00 2dyuA1 VAL 80 HA -0.01 -0.05 0.70 -0.75 4.13 4.02 2dyuA1 VAL 80 HB -0.02 0.05 0.06 -0.04 2.12 2.17 2dyuA1 VAL 80 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 2dyuA1 VAL 80 HG23 -0.01 -0.01 -0.36 -0.04 0.95 0.53 2dyuA1 PRO 81 HA -0.02 0.01 0.31 -0.51 4.44 4.23 2dyuA1 PRO 81 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 2dyuA1 PRO 81 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 2dyuA1 PRO 81 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 2dyuA1 PRO 81 HG3 -0.01 0.07 0.05 -0.04 2.03 2.09 2dyuA1 PRO 81 HD2 -0.01 0.12 0.26 -0.04 3.68 4.00 2dyuA1 PRO 81 HD3 -0.01 0.13 0.22 -0.04 3.65 3.95 2dyuA1 GLY 82 H -0.04 0.12 0.16 -0.55 8.43 8.12 2dyuA1 GLY 82 HA2 -0.03 0.20 0.37 -0.51 4.01 4.04 2dyuA1 GLY 82 HA3 -0.04 0.05 0.40 -0.51 4.01 3.91 2dyuA1 LYS 83 H -0.05 0.23 0.17 -0.55 8.42 8.22 2dyuA1 LYS 83 HA -0.06 0.13 0.38 -0.75 4.32 4.01 2dyuA1 LYS 83 HB2 -0.06 0.06 0.07 -0.04 1.87 1.90 2dyuA1 LYS 83 HB3 -0.04 0.06 0.13 -0.04 1.79 1.90 2dyuA1 LYS 83 HG2 -0.05 -0.09 0.17 -0.04 1.46 1.44 2dyuA1 LYS 83 HG3 -0.07 0.03 -0.04 -0.04 1.46 1.33 2dyuA1 LYS 83 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 2dyuA1 LYS 83 HD3 -0.03 0.03 0.05 -0.04 1.68 1.68 2dyuA1 LYS 83 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2dyuA1 LYS 83 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2dyuA1 GLU 84 H -0.11 0.08 -0.18 -0.55 8.60 7.84 2dyuA1 GLU 84 HA -0.26 0.15 0.47 -0.75 4.29 3.89 2dyuA1 GLU 84 HB2 -0.16 -0.01 0.05 -0.04 2.09 1.93 2dyuA1 GLU 84 HB3 -0.34 0.07 -0.02 -0.04 1.99 1.66 2dyuA1 GLU 84 HG2 -0.12 0.09 -0.02 -0.04 2.34 2.24 2dyuA1 GLU 84 HG3 -0.15 0.03 -0.02 -0.04 2.34 2.16 2dyuA1 THR 85 H -0.13 0.08 -0.11 -0.55 8.28 7.58 2dyuA1 THR 85 HA -0.12 0.10 0.47 -0.75 4.39 4.08 2dyuA1 THR 85 HB -0.01 0.06 0.05 -0.04 4.32 4.38 2dyuA1 THR 85 HG23 0.00 0.03 0.01 -0.04 1.22 1.21 2dyuA1 GLU 86 H -0.10 0.40 -0.32 -0.55 8.60 8.03 2dyuA1 GLU 86 HA -0.06 0.08 0.42 -0.75 4.29 3.98 2dyuA1 GLU 86 HB2 -0.07 0.13 0.11 -0.04 2.09 2.22 2dyuA1 GLU 86 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 2dyuA1 GLU 86 HG2 -0.05 0.22 0.01 -0.04 2.34 2.48 2dyuA1 GLU 86 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2dyuA1 LEU 87 H -0.19 0.31 -0.25 -0.55 8.37 7.69 2dyuA1 LEU 87 HA -0.09 0.06 0.54 -0.75 4.35 4.10 2dyuA1 LEU 87 HB2 -0.36 0.18 0.20 -0.04 1.64 1.62 2dyuA1 LEU 87 HB3 -0.19 -0.02 -0.01 -0.04 1.64 1.38 2dyuA1 LEU 87 HG -0.14 0.16 0.10 -0.04 1.64 1.73 2dyuA1 LEU 87 HD13 -0.15 -0.03 -0.00 -0.04 0.93 0.71 2dyuA1 LEU 87 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 2dyuA1 TYR 88 H -0.32 0.36 -0.14 -0.55 8.29 7.64 2dyuA1 TYR 88 HA -0.35 0.05 0.45 -0.75 4.56 3.96 2dyuA1 TYR 88 HB2 -0.50 0.08 0.13 -0.04 3.06 2.74 2dyuA1 TYR 88 HB3 -1.22 -0.01 -0.08 -0.04 2.98 1.63 2dyuA1 TYR 88 HD2 -0.49 -0.02 -0.07 -0.04 7.15 6.53 2dyuA1 TYR 88 HE2 -0.23 0.02 -0.06 -0.04 6.85 6.54 2dyuA1 ALA 89 H -0.05 0.59 -0.15 -0.55 8.40 8.24 2dyuA1 ALA 89 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 2dyuA1 ALA 89 HB3 -0.02 0.08 0.14 -0.04 1.41 1.57 2dyuA1 LYS 90 H -0.02 0.53 -0.19 -0.55 8.42 8.18 2dyuA1 LYS 90 HA 0.01 0.03 0.42 -0.75 4.32 4.03 2dyuA1 LYS 90 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2dyuA1 LYS 90 HB3 -0.00 0.12 0.18 -0.04 1.79 2.04 2dyuA1 LYS 90 HG2 0.04 0.00 -0.20 -0.04 1.46 1.26 2dyuA1 LYS 90 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2dyuA1 LYS 90 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2dyuA1 LYS 90 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2dyuA1 LYS 90 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2dyuA1 LYS 90 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2dyuA1 ALA 91 H 0.03 0.43 -0.24 -0.55 8.40 8.07 2dyuA1 ALA 91 HA 0.21 0.01 0.43 -0.75 4.34 4.23 2dyuA1 ALA 91 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2dyuA1 CYS 92 H 0.06 0.52 -0.15 -0.55 8.50 8.39 2dyuA1 CYS 92 HA 0.06 -0.01 0.33 -0.75 4.58 4.21 2dyuA1 CYS 92 HB2 0.05 -0.01 0.07 -0.04 2.97 3.05 2dyuA1 CYS 92 HB3 0.02 0.30 -0.09 -0.04 2.97 3.15 2dyuA1 LYS 93 H 0.03 0.51 -0.21 -0.55 8.42 8.19 2dyuA1 LYS 93 HA -0.01 0.26 0.32 -0.75 4.32 4.13 2dyuA1 LYS 93 HB2 -0.00 -0.02 -0.21 -0.04 1.87 1.59 2dyuA1 LYS 93 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2dyuA1 LYS 93 HG2 0.00 -0.03 -0.18 -0.04 1.46 1.21 2dyuA1 LYS 93 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.46 2dyuA1 LYS 93 HD2 -0.01 0.22 -0.06 -0.04 1.69 1.80 2dyuA1 LYS 93 HD3 -0.00 -0.08 -0.04 -0.04 1.68 1.51 2dyuA1 LYS 93 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2dyuA1 LYS 93 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2dyuA1 GLU 94 H 0.08 0.53 -0.12 -0.55 8.60 8.54 2dyuA1 GLU 94 HA 0.04 0.01 0.44 -0.75 4.29 4.03 2dyuA1 GLU 94 HB2 0.23 0.05 0.18 -0.04 2.09 2.51 2dyuA1 GLU 94 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 2dyuA1 GLU 94 HG2 0.02 -0.06 0.03 -0.04 2.34 2.28 2dyuA1 GLU 94 HG3 0.05 0.10 0.07 -0.04 2.34 2.52 2dyuA1 ALA 95 H 0.15 0.58 -0.09 -0.55 8.40 8.49 2dyuA1 ALA 95 HA 0.13 0.06 0.48 -0.75 4.34 4.25 2dyuA1 ALA 95 HB3 0.14 -0.03 -0.02 -0.04 1.41 1.45 2dyuA1 LYS 96 H 0.04 0.22 -0.61 -0.55 8.42 7.51 2dyuA1 LYS 96 HA -0.01 0.10 0.43 -0.75 4.32 4.08 2dyuA1 LYS 96 HB2 0.03 0.14 0.09 -0.04 1.87 2.08 2dyuA1 LYS 96 HB3 0.00 -0.14 0.23 -0.04 1.79 1.85 2dyuA1 LYS 96 HG2 0.02 0.13 -0.16 -0.04 1.46 1.41 2dyuA1 LYS 96 HG3 0.01 -0.14 0.01 -0.04 1.46 1.30 2dyuA1 LYS 96 HD2 -0.02 -0.17 0.09 -0.04 1.69 1.56 2dyuA1 LYS 96 HD3 -0.01 0.34 0.24 -0.04 1.68 2.21 2dyuA1 LYS 96 HE2 -0.00 -0.14 0.04 -0.04 2.99 2.85 2dyuA1 LYS 96 HE3 -0.01 -0.11 0.07 -0.04 2.99 2.90 2dyuA1 VAL 97 H 0.01 0.36 0.02 -0.55 8.24 8.09 2dyuA1 VAL 97 HA 0.05 0.22 0.86 -0.75 4.13 4.50 2dyuA1 VAL 97 HB 0.07 -0.01 -0.18 -0.04 2.12 1.95 2dyuA1 VAL 97 HG13 0.06 0.09 -0.30 -0.04 0.97 0.78 2dyuA1 VAL 97 HG23 0.05 -0.05 -0.31 -0.04 0.95 0.60 2dyuA1 TYR 98 H 0.26 0.65 0.27 -0.55 8.29 8.91 2dyuA1 TYR 98 HA -0.01 0.28 0.92 -0.75 4.56 4.99 2dyuA1 TYR 98 HB2 -0.09 0.05 0.34 -0.04 3.06 3.32 2dyuA1 TYR 98 HB3 -0.07 -0.06 0.05 -0.04 2.98 2.85 2dyuA1 TYR 98 HD2 -0.08 0.15 0.07 -0.04 7.15 7.24 2dyuA1 TYR 98 HE2 -0.09 0.08 0.01 -0.04 6.85 6.81 2dyuA1 GLY 99 H 0.09 0.52 0.30 -0.55 8.43 8.80 2dyuA1 GLY 99 HA2 -0.14 0.33 1.04 -0.51 4.01 4.73 2dyuA1 GLY 99 HA3 -0.09 -0.02 0.26 -0.51 4.01 3.65 2dyuA1 VAL 100 H -0.42 0.57 0.42 -0.55 8.24 8.26 2dyuA1 VAL 100 HA -0.17 0.37 1.22 -0.75 4.13 4.80 2dyuA1 VAL 100 HB -0.17 -0.14 0.20 -0.04 2.12 1.97 2dyuA1 VAL 100 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 2dyuA1 VAL 100 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 2dyuA1 PHE 101 H 0.01 0.56 0.35 -0.55 8.34 8.70 2dyuA1 PHE 101 HA -0.13 0.16 0.93 -0.75 4.62 4.83 2dyuA1 PHE 101 HB2 -0.15 -0.04 -0.06 -0.04 3.15 2.86 2dyuA1 PHE 101 HB3 -0.42 -0.00 -0.05 -0.04 3.06 2.56 2dyuA1 PHE 101 HD2 -0.59 0.01 -0.15 -0.04 7.28 6.50 2dyuA1 PHE 101 HE2 -0.41 0.04 -0.16 -0.04 7.38 6.81 2dyuA1 PHE 101 HZ -0.13 0.08 -0.12 -0.04 7.32 7.11 2dyuA1 SER 102 H 0.06 0.18 0.15 -0.55 8.46 8.29 2dyuA1 SER 102 HA -0.01 0.35 1.03 -0.75 4.49 5.10 2dyuA1 SER 102 HB2 -0.03 0.09 -0.06 -0.04 3.95 3.91 2dyuA1 SER 102 HB3 0.02 -0.01 0.21 -0.04 3.93 4.11 2dyuA1 ILE 103 H -0.06 0.84 0.27 -0.55 8.25 8.76 2dyuA1 ILE 103 HA 0.01 0.07 0.82 -0.75 4.18 4.33 2dyuA1 ILE 103 HB 0.00 0.00 -0.11 -0.04 1.89 1.74 2dyuA1 ILE 103 HG12 0.11 0.04 -0.14 -0.04 1.49 1.45 2dyuA1 ILE 103 HG13 0.12 -0.10 -0.84 -0.04 1.21 0.35 2dyuA1 ILE 103 HG23 -0.00 0.02 -0.36 -0.04 0.93 0.55 2dyuA1 ILE 103 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.73 2dyuA1 MET 104 H -0.04 0.15 0.13 -0.55 8.47 8.15 2dyuA1 MET 104 HA -0.43 0.13 0.93 -0.75 4.52 4.39 2dyuA1 MET 104 HB2 0.03 0.10 0.23 -0.04 2.15 2.47 2dyuA1 MET 104 HB3 -0.37 0.13 0.06 -0.04 2.03 1.81 2dyuA1 MET 104 HG2 0.01 -0.14 0.07 -0.04 2.63 2.53 2dyuA1 MET 104 HG3 0.10 0.11 0.04 -0.04 2.56 2.76 2dyuA1 MET 104 HE3 -0.41 -0.05 -0.16 -0.04 2.10 1.44 2dyuA1 GLU 105 H -0.12 0.68 0.27 -0.55 8.60 8.87 2dyuA1 GLU 105 HA 0.01 0.25 0.65 -0.75 4.29 4.45 2dyuA1 GLU 105 HB2 -0.02 -0.04 -0.14 -0.04 2.09 1.85 2dyuA1 GLU 105 HB3 0.06 -0.09 0.06 -0.04 1.99 1.98 2dyuA1 GLU 105 HG2 0.09 0.27 -0.35 -0.04 2.34 2.30 2dyuA1 GLU 105 HG3 0.02 -0.10 -0.03 -0.04 2.34 2.19 2dyuA1 ARG 106 H 0.03 0.47 0.21 -0.55 8.46 8.62 2dyuA1 ARG 106 HA 0.03 0.01 0.46 -0.75 4.34 4.08 2dyuA1 ARG 106 HB2 0.03 -0.00 -0.10 -0.04 1.90 1.79 2dyuA1 ARG 106 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 2dyuA1 ARG 106 HG2 0.01 0.01 -0.55 -0.04 1.67 1.09 2dyuA1 ARG 106 HG3 0.01 0.05 -0.15 -0.04 1.67 1.54 2dyuA1 ARG 106 HD2 0.01 -0.07 -0.15 -0.04 3.22 2.97 2dyuA1 ARG 106 HD3 0.01 0.01 -0.13 -0.04 3.22 3.07 2dyuA1 ASN 107 H -0.05 0.14 0.11 -0.55 8.53 8.19 2dyuA1 ASN 107 HA 0.05 0.10 0.59 -0.75 4.76 4.76 2dyuA1 ASN 107 HB2 -0.31 0.06 -0.13 -0.04 2.88 2.47 2dyuA1 ASN 107 HB3 -0.18 0.21 -0.03 -0.04 2.79 2.75 2dyuA1 ASN 107 HD21 -0.69 -0.09 -0.05 -0.04 7.03 6.16 2dyuA1 ASN 107 HD22 -0.80 0.54 -0.07 -0.04 7.74 7.37 2dyuA1 PRO 108 HA -0.00 0.05 0.37 -0.51 4.44 4.35 2dyuA1 PRO 108 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 2dyuA1 PRO 108 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2dyuA1 PRO 108 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 2dyuA1 PRO 108 HG3 0.02 0.05 0.06 -0.04 2.03 2.13 2dyuA1 PRO 108 HD2 0.14 0.05 0.19 -0.04 3.68 4.02 2dyuA1 PRO 108 HD3 0.11 0.34 0.31 -0.04 3.65 4.37 2dyuA1 ASP 109 H -0.04 0.12 -0.33 -0.55 8.40 7.60 2dyuA1 ASP 109 HA -0.05 0.08 0.72 -0.75 4.63 4.63 2dyuA1 ASP 109 HB2 -0.07 0.04 0.04 -0.04 2.71 2.67 2dyuA1 ASP 109 HB3 -0.16 0.05 0.08 -0.04 2.70 2.63 2dyuA1 SER 110 H -0.04 0.19 0.11 -0.55 8.46 8.17 2dyuA1 SER 110 HA -0.05 0.21 0.26 -0.75 4.49 4.15 2dyuA1 SER 110 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 2dyuA1 SER 110 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 2dyuA1 ASN 111 H -0.07 0.02 -0.52 -0.55 8.53 7.41 2dyuA1 ASN 111 HA -0.04 0.13 0.81 -0.75 4.76 4.91 2dyuA1 ASN 111 HB2 -0.05 0.02 0.00 -0.04 2.88 2.80 2dyuA1 ASN 111 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.89 2dyuA1 ASN 111 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 2dyuA1 ASN 111 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 2dyuA1 LYS 112 H -0.15 0.53 -0.27 -0.55 8.42 7.97 2dyuA1 LYS 112 HA -0.17 0.09 0.70 -0.75 4.32 4.18 2dyuA1 LYS 112 HB2 -0.42 0.05 0.02 -0.04 1.87 1.48 2dyuA1 LYS 112 HB3 -0.97 0.10 0.01 -0.04 1.79 0.89 2dyuA1 LYS 112 HG2 -0.45 0.05 -0.04 -0.04 1.46 0.97 2dyuA1 LYS 112 HG3 -0.26 -0.15 -0.36 -0.04 1.46 0.64 2dyuA1 LYS 112 HD2 -0.41 -0.07 -0.04 -0.04 1.69 1.13 2dyuA1 LYS 112 HD3 -1.42 0.07 -0.03 -0.04 1.68 0.26 2dyuA1 LYS 112 HE2 -0.13 0.03 -0.02 -0.04 2.99 2.82 2dyuA1 LYS 112 HE3 -0.14 -0.06 -0.05 -0.04 2.99 2.70 2dyuA1 ASN 113 H -0.08 0.12 0.06 -0.55 8.53 8.08 2dyuA1 ASN 113 HA -0.22 0.06 0.53 -0.75 4.76 4.38 2dyuA1 ASN 113 HB2 -0.13 -0.03 0.13 -0.04 2.88 2.80 2dyuA1 ASN 113 HB3 -0.26 0.10 0.09 -0.04 2.79 2.68 2dyuA1 ASN 113 HD21 -2.65 -0.13 0.04 -0.04 7.03 4.26 2dyuA1 ASN 113 HD22 -0.76 0.47 0.12 -0.04 7.74 7.53 2dyuA1 PRO 114 HA -0.13 0.04 0.57 -0.51 4.44 4.41 2dyuA1 PRO 114 HB2 0.18 0.04 -0.16 -0.04 2.28 2.30 2dyuA1 PRO 114 HB3 0.07 -0.07 -0.06 -0.04 2.02 1.93 2dyuA1 PRO 114 HG2 0.33 -0.04 -0.05 -0.04 2.03 2.23 2dyuA1 PRO 114 HG3 0.17 0.11 -0.01 -0.04 2.03 2.26 2dyuA1 PRO 114 HD2 -0.18 0.09 0.23 -0.04 3.68 3.78 2dyuA1 PRO 114 HD3 -0.06 0.14 0.17 -0.04 3.65 3.86 2dyuA1 TYR 115 H 0.04 0.51 0.25 -0.55 8.29 8.55 2dyuA1 TYR 115 HA 0.06 0.23 0.82 -0.75 4.56 4.91 2dyuA1 TYR 115 HB2 -0.09 -0.03 0.02 -0.04 3.06 2.92 2dyuA1 TYR 115 HB3 -0.11 -0.07 -0.01 -0.04 2.98 2.75 2dyuA1 TYR 115 HD2 -0.01 0.12 -0.12 -0.04 7.15 7.10 2dyuA1 TYR 115 HE2 0.05 0.11 -0.09 -0.04 6.85 6.87 2dyuA1 ASN 116 H -0.06 0.28 0.14 -0.55 8.53 8.34 2dyuA1 ASN 116 HA -0.70 0.11 0.87 -0.75 4.76 4.28 2dyuA1 ASN 116 HB2 -1.36 0.05 0.04 -0.04 2.88 1.57 2dyuA1 ASN 116 HB3 -0.29 -0.01 0.20 -0.04 2.79 2.65 2dyuA1 ASN 116 HD21 -0.51 -0.08 -0.06 -0.04 7.03 6.34 2dyuA1 ASN 116 HD22 -0.60 0.04 -0.03 -0.04 7.74 7.11 2dyuA1 THR 117 H -0.25 0.50 0.24 -0.55 8.28 8.23 2dyuA1 THR 117 HA -0.17 0.27 0.96 -0.75 4.39 4.69 2dyuA1 THR 117 HB -0.08 0.15 0.09 -0.04 4.32 4.44 2dyuA1 THR 117 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2dyuA1 ALA 118 H -0.01 0.75 0.42 -0.55 8.40 9.02 2dyuA1 ALA 118 HA 0.02 0.29 1.04 -0.75 4.34 4.94 2dyuA1 ALA 118 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.41 2dyuA1 ILE 119 H 0.08 0.49 0.31 -0.55 8.25 8.57 2dyuA1 ILE 119 HA 0.06 0.33 0.94 -0.75 4.18 4.76 2dyuA1 ILE 119 HB 0.08 0.06 0.04 -0.04 1.89 2.04 2dyuA1 ILE 119 HG12 0.14 -0.02 -0.06 -0.04 1.49 1.51 2dyuA1 ILE 119 HG13 0.26 -0.02 -0.12 -0.04 1.21 1.29 2dyuA1 ILE 119 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 2dyuA1 ILE 119 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 2dyuA1 ILE 120 H 0.06 0.48 0.27 -0.55 8.25 8.51 2dyuA1 ILE 120 HA 0.06 0.40 1.03 -0.75 4.18 4.92 2dyuA1 ILE 120 HB 0.05 -0.07 0.04 -0.04 1.89 1.87 2dyuA1 ILE 120 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.37 2dyuA1 ILE 120 HG13 0.01 -0.09 -0.31 -0.04 1.21 0.79 2dyuA1 ILE 120 HG23 0.10 0.02 -0.19 -0.04 0.93 0.82 2dyuA1 ILE 120 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.57 2dyuA1 ILE 121 H 0.15 0.60 0.29 -0.55 8.25 8.73 2dyuA1 ILE 121 HA 0.05 0.19 0.96 -0.75 4.18 4.63 2dyuA1 ILE 121 HB 0.22 0.01 0.03 -0.04 1.89 2.11 2dyuA1 ILE 121 HG12 0.08 -0.02 -0.23 -0.04 1.49 1.27 2dyuA1 ILE 121 HG13 0.20 -0.08 -0.33 -0.04 1.21 0.96 2dyuA1 ILE 121 HG23 0.03 0.05 -0.29 -0.04 0.93 0.68 2dyuA1 ILE 121 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 2dyuA1 ASP 122 H -0.05 0.46 0.27 -0.55 8.40 8.53 2dyuA1 ASP 122 HA -0.58 0.21 0.72 -0.75 4.63 4.23 2dyuA1 ASP 122 HB2 -0.54 0.10 0.16 -0.04 2.71 2.38 2dyuA1 ASP 122 HB3 -0.12 0.05 0.07 -0.04 2.70 2.65 2dyuA1 PRO 123 HA -0.12 0.34 0.35 -0.51 4.44 4.49 2dyuA1 PRO 123 HB2 -0.14 -0.02 -0.07 -0.04 2.28 2.02 2dyuA1 PRO 123 HB3 -0.10 0.08 -0.16 -0.04 2.02 1.80 2dyuA1 PRO 123 HG2 -0.26 0.03 -0.05 -0.04 2.03 1.71 2dyuA1 PRO 123 HG3 -0.37 0.03 -0.39 -0.04 2.03 1.26 2dyuA1 PRO 123 HD2 -0.55 0.06 0.10 -0.04 3.68 3.25 2dyuA1 PRO 123 HD3 -1.87 0.09 0.12 -0.04 3.65 1.95 2dyuA1 GLN 124 H -0.15 -0.06 -0.54 -0.55 8.47 7.18 2dyuA1 GLN 124 HA -0.05 0.25 0.76 -0.75 4.36 4.57 2dyuA1 GLN 124 HB2 -0.06 -0.10 -0.00 -0.04 2.15 1.94 2dyuA1 GLN 124 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 2dyuA1 GLN 124 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 2dyuA1 GLN 124 HG3 -0.04 0.08 -0.02 -0.04 2.39 2.37 2dyuA1 GLN 124 HE21 -0.08 0.03 -0.13 -0.04 6.97 6.75 2dyuA1 GLN 124 HE22 -0.05 0.11 -0.21 -0.04 7.69 7.49 2dyuA1 GLY 125 H -0.07 0.51 -0.24 -0.55 8.43 8.09 2dyuA1 GLY 125 HA2 -0.01 0.10 0.29 -0.51 4.01 3.88 2dyuA1 GLY 125 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 2dyuA1 GLU 126 H -0.04 -0.02 -0.12 -0.55 8.60 7.87 2dyuA1 GLU 126 HA -0.01 0.19 0.87 -0.75 4.29 4.59 2dyuA1 GLU 126 HB2 -0.02 -0.07 -0.00 -0.04 2.09 1.95 2dyuA1 GLU 126 HB3 -0.01 0.11 -0.08 -0.04 1.99 1.98 2dyuA1 GLU 126 HG2 -0.02 0.01 -0.28 -0.04 2.34 2.00 2dyuA1 GLU 126 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.22 2dyuA1 ILE 127 H 0.00 0.16 0.11 -0.55 8.25 7.97 2dyuA1 ILE 127 HA 0.04 0.14 0.76 -0.75 4.18 4.37 2dyuA1 ILE 127 HB 0.01 -0.00 0.13 -0.04 1.89 1.99 2dyuA1 ILE 127 HG12 0.04 0.01 -0.08 -0.04 1.49 1.43 2dyuA1 ILE 127 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 2dyuA1 ILE 127 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 2dyuA1 ILE 127 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2dyuA1 ILE 128 H 0.04 0.60 0.41 -0.55 8.25 8.75 2dyuA1 ILE 128 HA 0.02 0.18 0.83 -0.75 4.18 4.45 2dyuA1 ILE 128 HB 0.04 -0.01 0.13 -0.04 1.89 2.00 2dyuA1 ILE 128 HG12 0.07 0.03 -0.08 -0.04 1.49 1.46 2dyuA1 ILE 128 HG13 0.07 -0.01 -0.23 -0.04 1.21 1.00 2dyuA1 ILE 128 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 2dyuA1 ILE 128 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.94 2dyuA1 LEU 129 H 0.04 0.24 0.14 -0.55 8.37 8.25 2dyuA1 LEU 129 HA 0.03 0.17 0.51 -0.75 4.35 4.30 2dyuA1 LEU 129 HB2 0.02 0.12 -0.25 -0.04 1.64 1.49 2dyuA1 LEU 129 HB3 0.03 -0.16 -0.02 -0.04 1.64 1.45 2dyuA1 LEU 129 HG 0.03 0.06 -0.14 -0.04 1.64 1.55 2dyuA1 LEU 129 HD13 -0.01 0.04 -0.31 -0.04 0.93 0.61 2dyuA1 LEU 129 HD23 0.05 -0.02 -0.41 -0.04 0.89 0.47 2dyuA1 LYS 130 H 0.03 0.32 0.08 -0.55 8.42 8.30 2dyuA1 LYS 130 HA 0.03 0.21 0.90 -0.75 4.32 4.72 2dyuA1 LYS 130 HB2 0.00 -0.02 -0.09 -0.04 1.87 1.72 2dyuA1 LYS 130 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2dyuA1 LYS 130 HG2 -0.06 -0.03 -0.27 -0.04 1.46 1.06 2dyuA1 LYS 130 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 2dyuA1 LYS 130 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.50 2dyuA1 LYS 130 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 2dyuA1 LYS 130 HE2 -0.12 -0.05 -0.10 -0.04 2.99 2.68 2dyuA1 LYS 130 HE3 -0.06 -0.08 -0.08 -0.04 2.99 2.74 2dyuA1 TYR 131 H 0.08 0.68 0.29 -0.55 8.29 8.79 2dyuA1 TYR 131 HA -0.05 0.23 0.94 -0.75 4.56 4.92 2dyuA1 TYR 131 HB2 -0.02 0.08 -0.07 -0.04 3.06 3.00 2dyuA1 TYR 131 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.89 2dyuA1 TYR 131 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 2dyuA1 TYR 131 HE2 -0.00 -0.08 -0.04 -0.04 6.85 6.69 2dyuA1 ARG 132 H -0.47 0.22 0.14 -0.55 8.46 7.80 2dyuA1 ARG 132 HA -0.38 0.18 0.98 -0.75 4.34 4.37 2dyuA1 ARG 132 HB2 -0.43 -0.18 0.18 -0.04 1.90 1.43 2dyuA1 ARG 132 HB3 -0.33 0.11 0.00 -0.04 1.80 1.54 2dyuA1 ARG 132 HG2 -0.37 0.00 -0.10 -0.04 1.67 1.16 2dyuA1 ARG 132 HG3 -0.32 -0.02 -0.26 -0.04 1.67 1.03 2dyuA1 ARG 132 HD2 -0.53 -0.03 -0.04 -0.04 3.22 2.58 2dyuA1 ARG 132 HD3 -1.69 0.03 -0.02 -0.04 3.22 1.50 2dyuA1 LYS 133 H -0.32 0.88 0.34 -0.55 8.42 8.77 2dyuA1 LYS 133 HA -0.22 -0.09 0.30 -0.75 4.32 3.55 2dyuA1 LYS 133 HB2 -0.10 0.09 0.15 -0.04 1.87 1.97 2dyuA1 LYS 133 HB3 -0.04 -0.01 0.17 -0.04 1.79 1.87 2dyuA1 LYS 133 HG2 0.15 -0.04 -0.48 -0.04 1.46 1.05 2dyuA1 LYS 133 HG3 0.15 -0.04 -0.01 -0.04 1.46 1.52 2dyuA1 LYS 133 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 2dyuA1 LYS 133 HD3 0.16 -0.01 -0.06 -0.04 1.68 1.73 2dyuA1 LYS 133 HE2 0.30 0.17 -0.05 -0.04 2.99 3.36 2dyuA1 LYS 133 HE3 0.16 0.20 -0.03 -0.04 2.99 3.28 2dyuA1 LEU 134 H 0.11 0.07 0.21 -0.55 8.37 8.22 2dyuA1 LEU 134 HA -0.20 0.07 0.64 -0.75 4.35 4.10 2dyuA1 LEU 134 HB2 -0.01 -0.09 0.13 -0.04 1.64 1.63 2dyuA1 LEU 134 HB3 -0.60 0.05 0.07 -0.04 1.64 1.12 2dyuA1 LEU 134 HG 0.15 0.06 0.07 -0.04 1.64 1.88 2dyuA1 LEU 134 HD13 0.19 -0.01 -0.15 -0.04 0.93 0.92 2dyuA1 LEU 134 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2dyuA1 PHE 135 H 0.21 -0.06 -0.18 -0.55 8.34 7.77 2dyuA1 PHE 135 HA 0.14 0.33 0.91 -0.75 4.62 5.25 2dyuA1 PHE 135 HB2 0.04 -0.15 0.04 -0.04 3.15 3.04 2dyuA1 PHE 135 HB3 0.19 0.07 -0.01 -0.04 3.06 3.27 2dyuA1 PHE 135 HD2 0.06 -0.03 -0.02 -0.04 7.28 7.25 2dyuA1 PHE 135 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 2dyuA1 PHE 135 HZ -0.01 0.00 -0.06 -0.04 7.32 7.21 2dyuA1 PRO 136 HA 0.34 -0.10 0.39 -0.51 4.44 4.55 2dyuA1 PRO 136 HB2 0.14 0.06 -0.14 -0.04 2.28 2.30 2dyuA1 PRO 136 HB3 0.24 -0.08 -0.11 -0.04 2.02 2.03 2dyuA1 PRO 136 HG2 0.07 0.27 -0.29 -0.04 2.03 2.03 2dyuA1 PRO 136 HG3 0.19 -0.02 -0.22 -0.04 2.03 1.93 2dyuA1 PRO 136 HD2 0.08 0.16 0.06 -0.04 3.68 3.93 2dyuA1 PRO 136 HD3 0.04 0.17 -0.60 -0.04 3.65 3.23 2dyuA1 TRP 137 H 0.47 0.04 0.11 -0.55 7.97 8.04 2dyuA1 TRP 137 HA -0.39 0.16 0.53 -0.75 4.62 4.16 2dyuA1 TRP 137 HB2 0.10 -0.10 0.16 -0.04 3.23 3.35 2dyuA1 TRP 137 HB3 0.14 -0.04 0.20 -0.04 3.23 3.49 2dyuA1 TRP 137 HD1 -0.57 0.11 0.04 -0.04 7.22 6.75 2dyuA1 TRP 137 HE1 -0.01 0.05 -0.02 -0.04 10.20 10.18 2dyuA1 TRP 137 HE3 -0.50 -0.08 -0.00 -0.04 7.59 6.97 2dyuA1 TRP 137 HZ2 0.06 0.03 -0.04 -0.04 7.44 7.44 2dyuA1 TRP 137 HZ3 -0.83 0.05 -0.08 -0.04 7.13 6.23 2dyuA1 TRP 137 HH2 -0.04 0.10 -0.04 -0.04 7.19 7.18 2dyuA1 ASN 138 H 0.14 0.30 0.20 -0.55 8.53 8.63 2dyuA1 ASN 138 HA 0.06 0.02 0.61 -0.75 4.76 4.70 2dyuA1 ASN 138 HB2 0.13 0.01 -0.01 -0.04 2.88 2.97 2dyuA1 ASN 138 HB3 0.10 0.01 -0.11 -0.04 2.79 2.74 2dyuA1 ASN 138 HD21 0.08 0.04 -0.09 -0.04 7.03 7.02 2dyuA1 ASN 138 HD22 0.13 -0.04 -0.06 -0.04 7.74 7.72 2dyuA1 PRO 139 HA 0.11 0.10 0.18 -0.51 4.44 4.32 2dyuA1 PRO 139 HB2 0.31 -0.05 0.07 -0.04 2.28 2.57 2dyuA1 PRO 139 HB3 0.15 0.14 0.03 -0.04 2.02 2.30 2dyuA1 PRO 139 HG2 0.38 0.02 -0.05 -0.04 2.03 2.35 2dyuA1 PRO 139 HG3 0.13 0.01 0.05 -0.04 2.03 2.18 2dyuA1 PRO 139 HD2 0.05 0.06 0.08 -0.04 3.68 3.82 2dyuA1 PRO 139 HD3 0.09 0.15 0.38 -0.04 3.65 4.22 2dyuA1 ILE 140 H -0.08 0.14 0.01 -0.55 8.25 7.77 2dyuA1 ILE 140 HA -0.57 0.10 0.38 -0.75 4.18 3.33 2dyuA1 ILE 140 HB -0.41 -0.03 0.03 -0.04 1.89 1.44 2dyuA1 ILE 140 HG12 -0.14 -0.02 -0.07 -0.04 1.49 1.22 2dyuA1 ILE 140 HG13 -0.88 0.04 0.07 -0.04 1.21 0.39 2dyuA1 ILE 140 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.77 2dyuA1 ILE 140 HD13 -0.29 -0.01 -0.01 -0.04 0.88 0.53 2dyuA1 GLU 141 H 0.05 0.48 0.04 -0.55 8.60 8.62 2dyuA1 GLU 141 HA -0.20 0.17 0.60 -0.75 4.29 4.11 2dyuA1 GLU 141 HB2 0.19 -0.02 -0.04 -0.04 2.09 2.18 2dyuA1 GLU 141 HB3 -0.06 -0.08 -0.04 -0.04 1.99 1.77 2dyuA1 GLU 141 HG2 0.48 0.06 -0.04 -0.04 2.34 2.79 2dyuA1 GLU 141 HG3 0.45 0.07 0.03 -0.04 2.34 2.85 2dyuA1 PRO 142 HA -0.47 0.19 0.54 -0.51 4.44 4.19 2dyuA1 PRO 142 HB2 -0.74 0.02 0.05 -0.04 2.28 1.57 2dyuA1 PRO 142 HB3 -0.72 0.04 0.00 -0.04 2.02 1.30 2dyuA1 PRO 142 HG2 -1.84 0.03 -0.14 -0.04 2.03 0.05 2dyuA1 PRO 142 HG3 -0.84 0.03 -0.01 -0.04 2.03 1.17 2dyuA1 PRO 142 HD2 -2.47 -0.01 0.11 -0.04 3.68 1.26 2dyuA1 PRO 142 HD3 -0.71 0.26 0.25 -0.04 3.65 3.41 2dyuA1 TRP 143 H -0.68 -0.09 -0.38 -0.55 7.97 6.28 2dyuA1 TRP 143 HA -0.22 0.22 0.25 -0.75 4.62 4.11 2dyuA1 TRP 143 HB2 -0.06 -0.06 -0.08 -0.04 3.23 2.99 2dyuA1 TRP 143 HB3 -0.07 -0.03 -0.02 -0.04 3.23 3.06 2dyuA1 TRP 143 HD1 0.01 -0.10 -0.03 -0.04 7.22 7.06 2dyuA1 TRP 143 HE1 0.07 -0.05 -0.04 -0.04 10.20 10.14 2dyuA1 TRP 143 HE3 -0.22 0.25 -0.36 -0.04 7.59 7.22 2dyuA1 TRP 143 HZ2 -0.24 -0.04 -0.06 -0.04 7.44 7.05 2dyuA1 TRP 143 HZ3 -0.18 0.09 -0.15 -0.04 7.13 6.85 2dyuA1 TRP 143 HH2 -0.10 0.14 -0.06 -0.04 7.19 7.13 2dyuA1 TYR 144 H 0.11 0.57 0.08 -0.55 8.29 8.50 2dyuA1 TYR 144 HA -0.07 0.09 0.53 -0.75 4.56 4.35 2dyuA1 TYR 144 HB2 -0.34 0.18 0.00 -0.04 3.06 2.87 2dyuA1 TYR 144 HB3 -0.53 -0.09 -0.10 -0.04 2.98 2.21 2dyuA1 TYR 144 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.08 2dyuA1 TYR 144 HE2 -0.02 -0.03 0.03 -0.04 6.85 6.79 2dyuA1 PRO 145 HA -0.02 0.07 0.47 -0.51 4.44 4.45 2dyuA1 PRO 145 HB2 -0.11 0.07 0.05 -0.04 2.28 2.26 2dyuA1 PRO 145 HB3 -0.13 0.03 0.17 -0.04 2.02 2.05 2dyuA1 PRO 145 HG2 -0.36 -0.01 0.10 -0.04 2.03 1.72 2dyuA1 PRO 145 HG3 -0.31 0.01 0.10 -0.04 2.03 1.79 2dyuA1 PRO 145 HD2 -1.50 0.01 0.23 -0.04 3.68 2.38 2dyuA1 PRO 145 HD3 -0.38 0.16 0.18 -0.04 3.65 3.57 2dyuA1 GLY 146 H -0.05 0.33 0.23 -0.55 8.43 8.39 2dyuA1 GLY 146 HA2 -0.01 -0.05 0.25 -0.51 4.01 3.69 2dyuA1 GLY 146 HA3 -0.17 0.22 0.07 -0.51 4.01 3.62 2dyuA1 ASP 147 H -0.23 0.06 0.15 -0.55 8.40 7.83 2dyuA1 ASP 147 HA -0.02 0.24 0.93 -0.75 4.63 5.02 2dyuA1 ASP 147 HB2 0.01 0.00 0.18 -0.04 2.71 2.85 2dyuA1 ASP 147 HB3 0.09 0.12 -0.07 -0.04 2.70 2.80 2dyuA1 LEU 148 H -0.12 0.11 0.05 -0.55 8.37 7.86 2dyuA1 LEU 148 HA -0.04 0.24 0.91 -0.75 4.35 4.70 2dyuA1 LEU 148 HB2 -0.08 -0.08 0.16 -0.04 1.64 1.60 2dyuA1 LEU 148 HB3 -0.03 0.09 0.22 -0.04 1.64 1.88 2dyuA1 LEU 148 HG -0.23 -0.18 -0.09 -0.04 1.64 1.10 2dyuA1 LEU 148 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 2dyuA1 LEU 148 HD23 -0.09 0.06 -0.06 -0.04 0.89 0.75 2dyuA1 GLY 149 H -0.01 0.03 -0.18 -0.55 8.43 7.74 2dyuA1 GLY 149 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2dyuA1 GLY 149 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 2dyuA1 MET 150 H 0.07 0.18 0.05 -0.55 8.47 8.22 2dyuA1 MET 150 HA 0.09 0.15 0.84 -0.75 4.52 4.85 2dyuA1 MET 150 HB2 0.09 -0.08 -0.01 -0.04 2.15 2.10 2dyuA1 MET 150 HB3 0.06 -0.01 0.10 -0.04 2.03 2.14 2dyuA1 MET 150 HG2 0.05 -0.01 -0.05 -0.04 2.63 2.58 2dyuA1 MET 150 HG3 0.02 0.06 -0.13 -0.04 2.56 2.47 2dyuA1 MET 150 HE3 -0.24 -0.01 -0.04 -0.04 2.10 1.77 2dyuA1 PRO 151 HA 0.03 0.13 0.64 -0.51 4.44 4.72 2dyuA1 PRO 151 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 2dyuA1 PRO 151 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 2dyuA1 PRO 151 HG2 0.06 -0.11 -0.09 -0.04 2.03 1.85 2dyuA1 PRO 151 HG3 0.10 0.25 0.01 -0.04 2.03 2.35 2dyuA1 PRO 151 HD2 0.16 -0.00 0.18 -0.04 3.68 3.98 2dyuA1 PRO 151 HD3 0.18 0.31 -0.21 -0.04 3.65 3.88 2dyuA1 VAL 152 H 0.01 0.25 0.25 -0.55 8.24 8.20 2dyuA1 VAL 152 HA -0.00 0.30 0.90 -0.75 4.13 4.56 2dyuA1 VAL 152 HB -0.01 0.01 0.03 -0.04 2.12 2.12 2dyuA1 VAL 152 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.61 2dyuA1 VAL 152 HG23 0.01 -0.00 -0.28 -0.04 0.95 0.63 2dyuA1 CYS 153 H -0.02 0.53 0.25 -0.55 8.50 8.71 2dyuA1 CYS 153 HA -0.00 0.19 0.85 -0.75 4.58 4.86 2dyuA1 CYS 153 HB2 0.02 -0.01 0.10 -0.04 2.97 3.04 2dyuA1 CYS 153 HB3 0.01 0.10 -0.13 -0.04 2.97 2.91 2dyuA1 GLU 154 H 0.00 0.13 0.16 -0.55 8.60 8.34 2dyuA1 GLU 154 HA -0.05 0.21 0.81 -0.75 4.29 4.50 2dyuA1 GLU 154 HB2 0.01 -0.06 0.15 -0.04 2.09 2.16 2dyuA1 GLU 154 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 2dyuA1 GLU 154 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2dyuA1 GLU 154 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2dyuA1 GLY 155 H -0.17 0.68 0.15 -0.55 8.43 8.55 2dyuA1 GLY 155 HA2 -0.65 0.16 0.79 -0.51 4.01 3.81 2dyuA1 GLY 155 HA3 -0.52 -0.03 0.23 -0.51 4.01 3.18 2dyuA1 PRO 156 HA -0.23 0.09 0.55 -0.51 4.44 4.34 2dyuA1 PRO 156 HB2 -0.42 0.06 0.03 -0.04 2.28 1.91 2dyuA1 PRO 156 HB3 -0.21 0.11 0.13 -0.04 2.02 2.00 2dyuA1 PRO 156 HG2 -1.97 -0.01 -0.04 -0.04 2.03 -0.04 2dyuA1 PRO 156 HG3 -0.71 0.14 -0.07 -0.04 2.03 1.35 2dyuA1 PRO 156 HD2 -1.00 0.04 0.12 -0.04 3.68 2.79 2dyuA1 PRO 156 HD3 -1.92 0.16 0.15 -0.04 3.65 2.00 2dyuA1 GLY 157 H -0.10 0.17 0.18 -0.55 8.43 8.13 2dyuA1 GLY 157 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 2dyuA1 GLY 157 HA3 0.06 0.10 0.13 -0.51 4.01 3.79 2dyuA1 GLY 158 H -0.07 0.14 -0.17 -0.55 8.43 7.78 2dyuA1 GLY 158 HA2 -0.04 0.03 0.25 -0.51 4.01 3.74 2dyuA1 GLY 158 HA3 -0.01 0.03 0.50 -0.51 4.01 4.03 2dyuA1 SER 159 H -0.15 0.37 -0.51 -0.55 8.46 7.62 2dyuA1 SER 159 HA -0.01 0.06 0.49 -0.75 4.49 4.27 2dyuA1 SER 159 HB2 -0.06 -0.06 -0.13 -0.04 3.95 3.66 2dyuA1 SER 159 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2dyuA1 LYS 160 H -0.02 0.11 0.14 -0.55 8.42 8.10 2dyuA1 LYS 160 HA -0.06 0.28 0.80 -0.75 4.32 4.59 2dyuA1 LYS 160 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.92 2dyuA1 LYS 160 HB3 -0.03 0.05 -0.18 -0.04 1.79 1.59 2dyuA1 LYS 160 HG2 -0.04 -0.02 -0.33 -0.04 1.46 1.03 2dyuA1 LYS 160 HG3 -0.04 0.12 -0.03 -0.04 1.46 1.47 2dyuA1 LYS 160 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.46 2dyuA1 LYS 160 HD3 -0.04 -0.06 -0.08 -0.04 1.68 1.46 2dyuA1 LYS 160 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2dyuA1 LYS 160 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2dyuA1 LEU 161 H -0.07 0.57 0.11 -0.55 8.37 8.44 2dyuA1 LEU 161 HA -0.02 0.25 0.70 -0.75 4.35 4.53 2dyuA1 LEU 161 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2dyuA1 LEU 161 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 2dyuA1 LEU 161 HG -0.22 -0.04 -0.20 -0.04 1.64 1.14 2dyuA1 LEU 161 HD13 -0.27 0.00 -0.13 -0.04 0.93 0.50 2dyuA1 LEU 161 HD23 -0.13 0.00 -0.15 -0.04 0.89 0.57 2dyuA1 ALA 162 H 0.02 0.51 0.39 -0.55 8.40 8.76 2dyuA1 ALA 162 HA -0.03 0.18 0.54 -0.75 4.34 4.27 2dyuA1 ALA 162 HB3 0.10 0.02 -0.01 -0.04 1.41 1.48 2dyuA1 VAL 163 H -0.17 0.29 0.10 -0.55 8.24 7.91 2dyuA1 VAL 163 HA -0.27 0.28 1.04 -0.75 4.13 4.42 2dyuA1 VAL 163 HB -0.10 -0.01 -0.16 -0.04 2.12 1.82 2dyuA1 VAL 163 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.72 2dyuA1 VAL 163 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.63 2dyuA1 CYS 164 H -0.44 0.81 0.34 -0.55 8.50 8.67 2dyuA1 CYS 164 HA -0.39 0.16 0.59 -0.75 4.58 4.18 2dyuA1 CYS 164 HB2 -0.03 -0.12 -0.02 -0.04 2.97 2.76 2dyuA1 CYS 164 HB3 -0.25 0.11 -0.13 -0.04 2.97 2.67 2dyuA1 ILE 165 H 0.15 0.16 0.05 -0.55 8.25 8.06 2dyuA1 ILE 165 HA 0.02 0.22 1.10 -0.75 4.18 4.77 2dyuA1 ILE 165 HB 0.12 -0.07 0.09 -0.04 1.89 2.00 2dyuA1 ILE 165 HG12 0.05 0.06 -0.21 -0.04 1.49 1.35 2dyuA1 ILE 165 HG13 0.26 -0.06 -0.52 -0.04 1.21 0.85 2dyuA1 ILE 165 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2dyuA1 ILE 165 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2dyuA1 CYS 166 H 0.05 0.44 0.08 -0.55 8.50 8.53 2dyuA1 CYS 166 HA 0.07 0.02 0.27 -0.75 4.58 4.19 2dyuA1 CYS 166 HB2 0.01 -0.16 0.16 -0.04 2.97 2.93 2dyuA1 CYS 166 HB3 0.05 0.06 -0.29 -0.04 2.97 2.74 2dyuA1 HIS 167 H -0.14 0.11 0.18 -0.55 8.41 8.02 2dyuA1 HIS 167 HA -0.48 0.04 0.39 -0.75 4.63 3.82 2dyuA1 HIS 167 HB2 -1.03 -0.06 0.13 -0.04 3.26 2.27 2dyuA1 HIS 167 HB3 -0.09 0.11 0.12 -0.04 3.20 3.30 2dyuA1 HIS 167 HD2 -0.42 -0.04 0.04 -0.04 6.97 6.50 2dyuA1 HIS 167 HE1 0.19 0.03 -0.07 -0.04 7.75 7.86 2dyuA1 ASP 168 H 0.05 0.45 -0.18 -0.55 8.40 8.17 2dyuA1 ASP 168 HA -0.01 0.05 0.40 -0.75 4.63 4.32 2dyuA1 ASP 168 HB2 0.06 -0.07 -0.17 -0.04 2.71 2.50 2dyuA1 ASP 168 HB3 0.13 0.07 -0.09 -0.04 2.70 2.76 2dyuA1 GLY 169 H -0.08 0.53 -0.47 -0.55 8.43 7.87 2dyuA1 GLY 169 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 2dyuA1 GLY 169 HA3 -0.10 0.02 0.12 -0.51 4.01 3.54 2dyuA1 MET 170 H -0.23 0.55 -0.47 -0.55 8.47 7.77 2dyuA1 MET 170 HA -0.09 0.09 0.57 -0.75 4.52 4.33 2dyuA1 MET 170 HB2 -0.32 0.17 0.04 -0.04 2.15 2.00 2dyuA1 MET 170 HB3 -0.08 -0.05 0.09 -0.04 2.03 1.95 2dyuA1 MET 170 HG2 -0.16 -0.03 -0.03 -0.04 2.63 2.37 2dyuA1 MET 170 HG3 -0.03 -0.04 -0.01 -0.04 2.56 2.44 2dyuA1 MET 170 HE3 -0.01 0.02 0.05 -0.04 2.10 2.12 2dyuA1 ILE 171 H -0.21 0.45 -0.38 -0.55 8.25 7.56 2dyuA1 ILE 171 HA -0.21 0.19 0.79 -0.75 4.18 4.19 2dyuA1 ILE 171 HB -0.42 0.06 0.21 -0.04 1.89 1.70 2dyuA1 ILE 171 HG12 -0.64 0.06 -0.05 -0.04 1.49 0.82 2dyuA1 ILE 171 HG13 -1.59 -0.02 -0.01 -0.04 1.21 -0.45 2dyuA1 ILE 171 HG23 -0.45 -0.06 -0.04 -0.04 0.93 0.34 2dyuA1 ILE 171 HD13 -0.41 0.03 -0.14 -0.04 0.88 0.32 2dyuA1 PRO 172 HA -0.02 0.12 0.31 -0.51 4.44 4.35 2dyuA1 PRO 172 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 2dyuA1 PRO 172 HB3 0.05 0.07 0.01 -0.04 2.02 2.12 2dyuA1 PRO 172 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.97 2dyuA1 PRO 172 HG3 -0.02 0.07 0.04 -0.04 2.03 2.09 2dyuA1 PRO 172 HD2 -0.09 0.06 0.26 -0.04 3.68 3.86 2dyuA1 PRO 172 HD3 -0.05 0.35 0.12 -0.04 3.65 4.03 2dyuA1 GLU 173 H -0.07 0.14 -0.20 -0.55 8.60 7.92 2dyuA1 GLU 173 HA -0.04 0.11 0.41 -0.75 4.29 4.02 2dyuA1 GLU 173 HB2 -0.03 -0.01 -0.01 -0.04 2.09 2.01 2dyuA1 GLU 173 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 2dyuA1 GLU 173 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 2dyuA1 GLU 173 HG3 0.07 0.03 -0.00 -0.04 2.34 2.40 2dyuA1 LEU 174 H -0.06 0.28 -0.41 -0.55 8.37 7.64 2dyuA1 LEU 174 HA 0.06 0.08 0.42 -0.75 4.35 4.15 2dyuA1 LEU 174 HB2 0.11 -0.06 0.06 -0.04 1.64 1.71 2dyuA1 LEU 174 HB3 0.04 0.23 0.07 -0.04 1.64 1.95 2dyuA1 LEU 174 HG 0.18 0.02 -0.20 -0.04 1.64 1.60 2dyuA1 LEU 174 HD13 0.20 0.00 0.00 -0.04 0.93 1.09 2dyuA1 LEU 174 HD23 0.32 -0.00 -0.02 -0.04 0.89 1.14 2dyuA1 ALA 175 H -0.09 0.28 -0.14 -0.55 8.40 7.91 2dyuA1 ALA 175 HA -0.88 0.03 0.45 -0.75 4.34 3.18 2dyuA1 ALA 175 HB3 -0.24 0.05 0.03 -0.04 1.41 1.21 2dyuA1 ARG 176 H -0.11 0.44 -0.25 -0.55 8.46 7.99 2dyuA1 ARG 176 HA -0.09 0.08 0.37 -0.75 4.34 3.95 2dyuA1 ARG 176 HB2 -0.09 0.01 0.04 -0.04 1.90 1.82 2dyuA1 ARG 176 HB3 -0.08 0.09 0.13 -0.04 1.80 1.90 2dyuA1 ARG 176 HG2 -0.10 -0.06 -0.05 -0.04 1.67 1.43 2dyuA1 ARG 176 HG3 -0.07 0.00 -0.18 -0.04 1.67 1.38 2dyuA1 ARG 176 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 2dyuA1 ARG 176 HD3 -0.06 0.03 -0.00 -0.04 3.22 3.14 2dyuA1 GLU 177 H -0.06 0.44 -0.20 -0.55 8.60 8.24 2dyuA1 GLU 177 HA 0.01 0.02 0.40 -0.75 4.29 3.97 2dyuA1 GLU 177 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.15 2dyuA1 GLU 177 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 2dyuA1 GLU 177 HG2 0.05 -0.10 -0.01 -0.04 2.34 2.24 2dyuA1 GLU 177 HG3 0.05 0.09 -0.23 -0.04 2.34 2.21 2dyuA1 ALA 178 H -0.10 0.44 -0.22 -0.55 8.40 7.97 2dyuA1 ALA 178 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2dyuA1 ALA 178 HB3 -0.10 0.01 0.00 -0.04 1.41 1.28 2dyuA1 ALA 179 H -0.13 0.53 -0.16 -0.55 8.40 8.09 2dyuA1 ALA 179 HA -0.05 0.20 0.38 -0.75 4.34 4.11 2dyuA1 ALA 179 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2dyuA1 TYR 180 H 0.10 0.66 -0.13 -0.55 8.29 8.38 2dyuA1 TYR 180 HA -0.03 0.01 0.38 -0.75 4.56 4.16 2dyuA1 TYR 180 HB2 -0.05 0.05 0.09 -0.04 3.06 3.11 2dyuA1 TYR 180 HB3 -0.04 0.12 0.09 -0.04 2.98 3.11 2dyuA1 TYR 180 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 2dyuA1 TYR 180 HE2 -0.04 -0.02 -0.00 -0.04 6.85 6.75 2dyuA1 LYS 181 H 0.04 0.38 -0.53 -0.55 8.42 7.75 2dyuA1 LYS 181 HA -0.09 0.09 0.76 -0.75 4.32 4.33 2dyuA1 LYS 181 HB2 0.02 0.13 0.12 -0.04 1.87 2.10 2dyuA1 LYS 181 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.79 2dyuA1 LYS 181 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2dyuA1 LYS 181 HG3 0.14 -0.00 -0.09 -0.04 1.46 1.46 2dyuA1 LYS 181 HD2 0.07 -0.13 0.01 -0.04 1.69 1.60 2dyuA1 LYS 181 HD3 0.05 0.18 0.05 -0.04 1.68 1.92 2dyuA1 LYS 181 HE2 0.02 -0.04 0.09 -0.04 2.99 3.01 2dyuA1 LYS 181 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 2dyuA1 GLY 182 H -0.04 0.56 -0.30 -0.55 8.43 8.10 2dyuA1 GLY 182 HA2 -0.06 0.02 0.23 -0.51 4.01 3.68 2dyuA1 GLY 182 HA3 -0.05 0.08 0.73 -0.51 4.01 4.26 2dyuA1 CYS 183 H -0.02 0.47 -0.06 -0.55 8.50 8.34 2dyuA1 CYS 183 HA 0.00 0.07 0.20 -0.75 4.58 4.10 2dyuA1 CYS 183 HB2 0.02 0.03 -0.20 -0.04 2.97 2.79 2dyuA1 CYS 183 HB3 -0.02 -0.07 -0.51 -0.04 2.97 2.33 2dyuA1 ASN 184 H 0.02 0.21 0.38 -0.55 8.53 8.59 2dyuA1 ASN 184 HA 0.02 0.29 0.84 -0.75 4.76 5.16 2dyuA1 ASN 184 HB2 0.06 -0.13 0.27 -0.04 2.88 3.04 2dyuA1 ASN 184 HB3 -0.02 0.17 0.10 -0.04 2.79 3.00 2dyuA1 ASN 184 HD21 -0.01 0.22 0.08 -0.04 7.03 7.28 2dyuA1 ASN 184 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2dyuA1 VAL 185 H 0.07 0.38 0.15 -0.55 8.24 8.29 2dyuA1 VAL 185 HA 0.19 0.19 0.57 -0.75 4.13 4.33 2dyuA1 VAL 185 HB 0.06 -0.04 0.03 -0.04 2.12 2.13 2dyuA1 VAL 185 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.75 2dyuA1 VAL 185 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 2dyuA1 TYR 186 H 0.19 0.71 0.06 -0.55 8.29 8.70 2dyuA1 TYR 186 HA -0.04 0.13 0.72 -0.75 4.56 4.62 2dyuA1 TYR 186 HB2 -0.01 0.06 -0.13 -0.04 3.06 2.94 2dyuA1 TYR 186 HB3 -0.02 0.00 0.08 -0.04 2.98 3.00 2dyuA1 TYR 186 HD2 -0.07 0.00 -0.17 -0.04 7.15 6.88 2dyuA1 TYR 186 HE2 -0.10 0.00 -0.21 -0.04 6.85 6.51 2dyuA1 ILE 187 H -0.21 0.77 0.39 -0.55 8.25 8.66 2dyuA1 ILE 187 HA -0.13 0.33 0.86 -0.75 4.18 4.49 2dyuA1 ILE 187 HB -0.15 -0.04 0.16 -0.04 1.89 1.82 2dyuA1 ILE 187 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.24 2dyuA1 ILE 187 HG13 -0.05 0.02 -0.18 -0.04 1.21 0.96 2dyuA1 ILE 187 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2dyuA1 ILE 187 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.60 2dyuA1 ARG 188 H -0.13 0.59 0.35 -0.55 8.46 8.72 2dyuA1 ARG 188 HA -0.20 0.25 0.88 -0.75 4.34 4.52 2dyuA1 ARG 188 HB2 -0.28 0.07 -0.19 -0.04 1.90 1.46 2dyuA1 ARG 188 HB3 -0.17 -0.03 0.06 -0.04 1.80 1.62 2dyuA1 ARG 188 HG2 0.12 -0.10 -0.35 -0.04 1.67 1.30 2dyuA1 ARG 188 HG3 -0.07 -0.06 -0.21 -0.04 1.67 1.29 2dyuA1 ARG 188 HD2 -0.30 0.09 -0.16 -0.04 3.22 2.81 2dyuA1 ARG 188 HD3 -0.50 -0.03 -0.17 -0.04 3.22 2.48 2dyuA1 ILE 189 H -0.03 0.51 0.30 -0.55 8.25 8.49 2dyuA1 ILE 189 HA 0.09 0.26 1.10 -0.75 4.18 4.87 2dyuA1 ILE 189 HB 0.03 -0.08 0.07 -0.04 1.89 1.87 2dyuA1 ILE 189 HG12 -0.01 0.14 0.09 -0.04 1.49 1.67 2dyuA1 ILE 189 HG13 -0.00 -0.19 0.00 -0.04 1.21 0.98 2dyuA1 ILE 189 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.70 2dyuA1 ILE 189 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.63 2dyuA1 SER 190 H 0.13 0.62 0.43 -0.55 8.46 9.09 2dyuA1 SER 190 HA 0.10 0.09 1.03 -0.75 4.49 4.95 2dyuA1 SER 190 HB2 0.08 0.21 0.08 -0.04 3.95 4.29 2dyuA1 SER 190 HB3 -0.02 -0.16 0.03 -0.04 3.93 3.74 2dyuA1 GLY 191 H 0.15 0.00 0.19 -0.55 8.43 8.22 2dyuA1 GLY 191 HA2 0.32 0.28 0.92 -0.51 4.01 5.01 2dyuA1 GLY 191 HA3 0.62 0.08 0.17 -0.51 4.01 4.37 2dyuA1 TYR 192 H 0.09 -0.02 0.05 -0.55 8.29 7.86 2dyuA1 TYR 192 HA 0.09 0.18 0.50 -0.75 4.56 4.57 2dyuA1 TYR 192 HB2 0.04 0.05 0.15 -0.04 3.06 3.26 2dyuA1 TYR 192 HB3 -0.12 0.12 -0.01 -0.04 2.98 2.94 2dyuA1 TYR 192 HD2 0.10 -0.04 -0.14 -0.04 7.15 7.04 2dyuA1 TYR 192 HE2 0.10 0.02 -0.04 -0.04 6.85 6.89 2dyuA1 SER 193 H -0.09 0.18 -0.09 -0.55 8.46 7.92 2dyuA1 SER 193 HA -0.05 0.15 0.32 -0.75 4.49 4.15 2dyuA1 SER 193 HB2 -0.48 0.05 -0.05 -0.04 3.95 3.42 2dyuA1 SER 193 HB3 -0.40 -0.12 -0.03 -0.04 3.93 3.34 2dyuA1 THR 194 H -0.08 0.05 -0.36 -0.55 8.28 7.34 2dyuA1 THR 194 HA -0.02 0.01 0.39 -0.75 4.39 4.02 2dyuA1 THR 194 HB -0.07 0.11 0.06 -0.04 4.32 4.39 2dyuA1 THR 194 HG23 -0.58 0.01 -0.17 -0.04 1.22 0.44 2dyuA1 GLN 195 H 0.07 0.13 0.18 -0.55 8.47 8.30 2dyuA1 GLN 195 HA 0.08 0.03 0.39 -0.75 4.36 4.10 2dyuA1 GLN 195 HB2 0.09 0.28 0.24 -0.04 2.15 2.72 2dyuA1 GLN 195 HB3 0.07 0.00 0.15 -0.04 2.02 2.20 2dyuA1 GLN 195 HG2 -0.00 -0.13 -0.53 -0.04 2.40 1.70 2dyuA1 GLN 195 HG3 0.02 0.05 -0.10 -0.04 2.39 2.32 2dyuA1 GLN 195 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2dyuA1 GLN 195 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 2dyuA1 VAL 196 H 0.12 0.40 -0.94 -0.55 8.24 7.27 2dyuA1 VAL 196 HA 0.15 0.12 0.49 -0.75 4.13 4.14 2dyuA1 VAL 196 HB 0.30 0.13 -0.06 -0.04 2.12 2.44 2dyuA1 VAL 196 HG13 0.11 -0.02 -0.01 -0.04 0.97 1.01 2dyuA1 VAL 196 HG23 0.29 0.02 0.03 -0.04 0.95 1.24 2dyuA1 ASN 197 H 0.10 -0.02 -0.02 -0.55 8.53 8.04 2dyuA1 ASN 197 HA 0.11 0.13 0.21 -0.75 4.76 4.45 2dyuA1 ASN 197 HB2 0.06 -0.09 0.13 -0.04 2.88 2.94 2dyuA1 ASN 197 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 2dyuA1 ASN 197 HD21 0.11 0.08 -0.10 -0.04 7.03 7.08 2dyuA1 ASN 197 HD22 0.10 -0.02 -0.10 -0.04 7.74 7.68 2dyuA1 ASP 198 H 0.11 0.12 -0.14 -0.55 8.40 7.95 2dyuA1 ASP 198 HA 0.12 0.11 0.42 -0.75 4.63 4.52 2dyuA1 ASP 198 HB2 0.09 -0.01 0.01 -0.04 2.71 2.76 2dyuA1 ASP 198 HB3 0.07 0.07 -0.02 -0.04 2.70 2.78 2dyuA1 GLN 199 H 0.13 0.12 -0.36 -0.55 8.47 7.81 2dyuA1 GLN 199 HA 0.08 0.07 0.39 -0.75 4.36 4.15 2dyuA1 GLN 199 HB2 0.13 0.11 0.05 -0.04 2.15 2.39 2dyuA1 GLN 199 HB3 0.09 0.03 0.01 -0.04 2.02 2.11 2dyuA1 GLN 199 HG2 0.09 0.06 0.00 -0.04 2.40 2.51 2dyuA1 GLN 199 HG3 0.07 0.01 -0.04 -0.04 2.39 2.40 2dyuA1 GLN 199 HE21 0.07 0.01 -0.04 -0.04 6.97 6.97 2dyuA1 GLN 199 HE22 0.07 0.05 -0.04 -0.04 7.69 7.72 2dyuA1 TRP 200 H 0.30 0.42 -0.21 -0.55 7.97 7.94 2dyuA1 TRP 200 HA -0.02 0.05 0.40 -0.75 4.62 4.30 2dyuA1 TRP 200 HB2 -0.01 0.08 -0.05 -0.04 3.23 3.21 2dyuA1 TRP 200 HB3 0.02 0.08 0.05 -0.04 3.23 3.34 2dyuA1 TRP 200 HD1 -0.10 -0.00 -0.15 -0.04 7.22 6.92 2dyuA1 TRP 200 HE1 -0.05 -0.06 -0.21 -0.04 10.20 9.84 2dyuA1 TRP 200 HE3 0.02 0.06 -0.25 -0.04 7.59 7.38 2dyuA1 TRP 200 HZ2 -0.01 0.03 -0.43 -0.04 7.44 6.99 2dyuA1 TRP 200 HZ3 0.02 0.02 -0.26 -0.04 7.13 6.88 2dyuA1 TRP 200 HH2 0.01 0.09 -0.56 -0.04 7.19 6.68 2dyuA1 ILE 201 H 0.35 0.57 -0.07 -0.55 8.25 8.55 2dyuA1 ILE 201 HA 0.01 0.02 0.34 -0.75 4.18 3.79 2dyuA1 ILE 201 HB 0.14 0.10 0.14 -0.04 1.89 2.22 2dyuA1 ILE 201 HG12 0.33 -0.03 -0.03 -0.04 1.49 1.72 2dyuA1 ILE 201 HG13 0.42 0.09 0.04 -0.04 1.21 1.71 2dyuA1 ILE 201 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 2dyuA1 ILE 201 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 2dyuA1 LEU 202 H 0.06 0.45 -0.27 -0.55 8.37 8.06 2dyuA1 LEU 202 HA -0.01 0.03 0.33 -0.75 4.35 3.95 2dyuA1 LEU 202 HB2 0.03 0.04 0.09 -0.04 1.64 1.77 2dyuA1 LEU 202 HB3 0.03 0.05 0.16 -0.04 1.64 1.84 2dyuA1 LEU 202 HG 0.01 0.00 -0.27 -0.04 1.64 1.34 2dyuA1 LEU 202 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2dyuA1 LEU 202 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 2dyuA1 THR 203 H -0.04 0.54 -0.20 -0.55 8.28 8.03 2dyuA1 THR 203 HA -0.04 -0.02 0.40 -0.75 4.39 3.97 2dyuA1 THR 203 HB -0.07 0.15 0.04 -0.04 4.32 4.41 2dyuA1 THR 203 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 2dyuA1 ASN 204 H -0.25 0.49 -0.32 -0.55 8.53 7.91 2dyuA1 ASN 204 HA -0.20 0.04 0.43 -0.75 4.76 4.27 2dyuA1 ASN 204 HB2 -0.34 0.13 0.04 -0.04 2.88 2.66 2dyuA1 ASN 204 HB3 -0.30 -0.05 -0.12 -0.04 2.79 2.29 2dyuA1 ASN 204 HD21 -3.32 -0.12 -0.23 -0.04 7.03 3.32 2dyuA1 ASN 204 HD22 -1.23 -0.03 -0.19 -0.04 7.74 6.25 2dyuA1 ARG 205 H -0.09 0.41 -0.27 -0.55 8.46 7.96 2dyuA1 ARG 205 HA -0.03 0.04 0.56 -0.75 4.34 4.16 2dyuA1 ARG 205 HB2 -0.04 0.13 0.20 -0.04 1.90 2.15 2dyuA1 ARG 205 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 2dyuA1 ARG 205 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.56 2dyuA1 ARG 205 HG3 -0.05 0.13 0.04 -0.04 1.67 1.75 2dyuA1 ARG 205 HD2 -0.02 -0.11 0.00 -0.04 3.22 3.05 2dyuA1 ARG 205 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2dyuA1 SER 206 H -0.06 0.54 0.05 -0.55 8.46 8.45 2dyuA1 SER 206 HA -0.10 0.02 0.37 -0.75 4.49 4.02 2dyuA1 SER 206 HB2 -0.38 -0.04 0.02 -0.04 3.95 3.51 2dyuA1 SER 206 HB3 -0.08 0.01 0.07 -0.04 3.93 3.89 2dyuA1 ASN 207 H -0.04 0.69 -0.21 -0.55 8.53 8.42 2dyuA1 ASN 207 HA 0.03 -0.03 0.33 -0.75 4.76 4.33 2dyuA1 ASN 207 HB2 0.02 0.10 0.05 -0.04 2.88 3.01 2dyuA1 ASN 207 HB3 0.02 -0.05 -0.10 -0.04 2.79 2.63 2dyuA1 ASN 207 HD21 0.03 0.27 -0.02 -0.04 7.03 7.27 2dyuA1 ASN 207 HD22 0.09 -0.10 -0.12 -0.04 7.74 7.57 2dyuA1 ALA 208 H 0.01 0.27 -0.48 -0.55 8.40 7.65 2dyuA1 ALA 208 HA 0.04 0.11 0.32 -0.75 4.34 4.06 2dyuA1 ALA 208 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 2dyuA1 TRP 209 H 0.18 0.57 -0.01 -0.55 7.97 8.16 2dyuA1 TRP 209 HA 0.04 0.18 0.27 -0.75 4.62 4.35 2dyuA1 TRP 209 HB2 -0.05 -0.01 -0.33 -0.04 3.23 2.81 2dyuA1 TRP 209 HB3 -0.15 0.01 0.06 -0.04 3.23 3.11 2dyuA1 TRP 209 HD1 -0.15 -0.04 -0.08 -0.04 7.22 6.90 2dyuA1 TRP 209 HE1 0.05 -0.05 -0.06 -0.04 10.20 10.10 2dyuA1 TRP 209 HE3 0.13 0.02 0.13 -0.04 7.59 7.82 2dyuA1 TRP 209 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.40 2dyuA1 TRP 209 HZ3 0.26 -0.06 0.07 -0.04 7.13 7.35 2dyuA1 TRP 209 HH2 0.02 -0.11 0.05 -0.04 7.19 7.11 2dyuA1 HIS 210 H -0.11 0.72 -0.10 -0.55 8.41 8.37 2dyuA1 HIS 210 HA -0.49 -0.06 0.27 -0.75 4.63 3.60 2dyuA1 HIS 210 HB2 -0.09 0.13 0.00 -0.04 3.26 3.27 2dyuA1 HIS 210 HB3 -0.12 -0.07 -0.09 -0.04 3.20 2.88 2dyuA1 HIS 210 HD2 -0.02 -0.05 -0.18 -0.04 6.97 6.69 2dyuA1 HIS 210 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.74 2dyuA1 ASN 211 H -0.05 0.33 -0.67 -0.55 8.53 7.58 2dyuA1 ASN 211 HA -0.09 0.09 0.77 -0.75 4.76 4.77 2dyuA1 ASN 211 HB2 -0.07 0.17 -0.02 -0.04 2.88 2.92 2dyuA1 ASN 211 HB3 -0.08 -0.01 0.04 -0.04 2.79 2.70 2dyuA1 ASN 211 HD21 -0.05 -0.16 -0.23 -0.04 7.03 6.54 2dyuA1 ASN 211 HD22 -0.07 0.54 -0.03 -0.04 7.74 8.14 2dyuA1 LEU 212 H -0.10 0.37 -0.06 -0.55 8.37 8.03 2dyuA1 LEU 212 HA 0.12 0.19 0.45 -0.75 4.35 4.35 2dyuA1 LEU 212 HB2 -0.11 0.11 0.12 -0.04 1.64 1.72 2dyuA1 LEU 212 HB3 -0.18 -0.12 0.20 -0.04 1.64 1.50 2dyuA1 LEU 212 HG -0.12 0.01 -0.08 -0.04 1.64 1.41 2dyuA1 LEU 212 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.70 2dyuA1 LEU 212 HD23 0.29 0.03 0.07 -0.04 0.89 1.25 2dyuA1 MET 213 H 0.04 0.49 0.06 -0.55 8.47 8.51 2dyuA1 MET 213 HA 0.00 0.08 0.74 -0.75 4.52 4.59 2dyuA1 MET 213 HB2 0.07 -0.10 -0.17 -0.04 2.15 1.91 2dyuA1 MET 213 HB3 -0.02 0.23 -0.16 -0.04 2.03 2.04 2dyuA1 MET 213 HG2 -0.02 0.01 -0.15 -0.04 2.63 2.43 2dyuA1 MET 213 HG3 0.05 0.02 -0.41 -0.04 2.56 2.18 2dyuA1 MET 213 HE3 -0.45 -0.04 -0.16 -0.04 2.10 1.42 2dyuA1 TYR 214 H 0.28 0.43 0.22 -0.55 8.29 8.67 2dyuA1 TYR 214 HA 0.09 0.16 0.63 -0.75 4.56 4.69 2dyuA1 TYR 214 HB2 0.06 0.04 0.19 -0.04 3.06 3.31 2dyuA1 TYR 214 HB3 0.03 0.02 -0.00 -0.04 2.98 2.98 2dyuA1 TYR 214 HD2 0.06 0.22 0.05 -0.04 7.15 7.43 2dyuA1 TYR 214 HE2 0.12 0.09 -0.09 -0.04 6.85 6.93 2dyuA1 THR 215 H 0.13 0.42 0.27 -0.55 8.28 8.55 2dyuA1 THR 215 HA 0.11 0.27 0.73 -0.75 4.39 4.74 2dyuA1 THR 215 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 2dyuA1 THR 215 HG23 0.12 0.01 -0.22 -0.04 1.22 1.10 2dyuA1 VAL 216 H -0.02 0.66 0.19 -0.55 8.24 8.53 2dyuA1 VAL 216 HA -0.02 0.25 1.00 -0.75 4.13 4.60 2dyuA1 VAL 216 HB -0.03 -0.04 -0.02 -0.04 2.12 2.00 2dyuA1 VAL 216 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 2dyuA1 VAL 216 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 2dyuA1 SER 217 H -0.01 0.57 0.29 -0.55 8.46 8.77 2dyuA1 SER 217 HA 0.01 0.24 1.09 -0.75 4.49 5.08 2dyuA1 SER 217 HB2 -0.37 -0.04 -0.02 -0.04 3.95 3.48 2dyuA1 SER 217 HB3 -0.22 -0.02 -0.06 -0.04 3.93 3.59 2dyuA1 VAL 218 H 0.25 0.60 0.38 -0.55 8.24 8.91 2dyuA1 VAL 218 HA 0.25 0.29 0.88 -0.75 4.13 4.80 2dyuA1 VAL 218 HB 0.05 -0.02 -0.19 -0.04 2.12 1.92 2dyuA1 VAL 218 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 2dyuA1 VAL 218 HG23 0.04 0.05 -0.13 -0.04 0.95 0.87 2dyuA1 ASN 219 H 0.01 0.65 0.31 -0.55 8.53 8.96 2dyuA1 ASN 219 HA 0.02 0.12 0.88 -0.75 4.76 5.03 2dyuA1 ASN 219 HB2 -0.68 -0.05 -0.14 -0.04 2.88 1.97 2dyuA1 ASN 219 HB3 -0.26 0.04 0.01 -0.04 2.79 2.54 2dyuA1 ASN 219 HD21 0.01 -0.22 -0.22 -0.04 7.03 6.56 2dyuA1 ASN 219 HD22 -0.06 0.58 -0.22 -0.04 7.74 8.01 2dyuA1 LEU 220 H 0.13 0.32 0.20 -0.55 8.37 8.48 2dyuA1 LEU 220 HA 0.17 0.09 0.55 -0.75 4.35 4.40 2dyuA1 LEU 220 HB2 0.26 0.06 0.35 -0.04 1.64 2.26 2dyuA1 LEU 220 HB3 0.29 0.06 0.10 -0.04 1.64 2.04 2dyuA1 LEU 220 HG 0.28 -0.03 0.15 -0.04 1.64 1.99 2dyuA1 LEU 220 HD13 0.35 0.05 -0.04 -0.04 0.93 1.24 2dyuA1 LEU 220 HD23 0.38 0.00 -0.02 -0.04 0.89 1.22 2dyuA1 ALA 221 H 0.06 0.66 0.05 -0.55 8.40 8.62 2dyuA1 ALA 221 HA 0.00 -0.07 0.30 -0.75 4.34 3.82 2dyuA1 ALA 221 HB3 -0.16 0.09 -0.10 -0.04 1.41 1.19 2dyuA1 GLY 222 H 0.19 0.31 -0.01 -0.55 8.43 8.37 2dyuA1 GLY 222 HA2 0.09 0.06 0.35 -0.51 4.01 4.00 2dyuA1 GLY 222 HA3 -0.45 0.18 0.55 -0.51 4.01 3.79 2dyuA1 TYR 223 H -0.65 -0.06 0.25 -0.55 8.29 7.28 2dyuA1 TYR 223 HA 0.14 0.47 0.88 -0.75 4.56 5.29 2dyuA1 TYR 223 HB2 0.04 -0.04 0.08 -0.04 3.06 3.10 2dyuA1 TYR 223 HB3 0.11 0.10 -0.22 -0.04 2.98 2.93 2dyuA1 TYR 223 HD2 0.04 0.04 -0.18 -0.04 7.15 7.01 2dyuA1 TYR 223 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 2dyuA1 ASP 224 H -0.47 -0.03 0.17 -0.55 8.40 7.52 2dyuA1 ASP 224 HA 0.05 0.33 0.89 -0.75 4.63 5.15 2dyuA1 ASP 224 HB2 -0.03 0.10 0.19 -0.04 2.71 2.92 2dyuA1 ASP 224 HB3 -0.17 0.05 0.01 -0.04 2.70 2.54 2dyuA1 ASN 225 H 0.13 0.20 -0.17 -0.55 8.53 8.15 2dyuA1 ASN 225 HA 0.30 0.06 0.24 -0.75 4.76 4.60 2dyuA1 ASN 225 HB2 0.06 0.21 -0.18 -0.04 2.88 2.93 2dyuA1 ASN 225 HB3 0.08 0.05 0.16 -0.04 2.79 3.04 2dyuA1 ASN 225 HD21 0.05 0.03 0.03 -0.04 7.03 7.11 2dyuA1 ASN 225 HD22 0.05 0.06 0.00 -0.04 7.74 7.82 2dyuA1 VAL 226 H -0.11 -0.17 -0.66 -0.55 8.24 6.75 2dyuA1 VAL 226 HA 0.08 0.29 0.99 -0.75 4.13 4.74 2dyuA1 VAL 226 HB -0.02 -0.11 0.08 -0.04 2.12 2.04 2dyuA1 VAL 226 HG13 0.06 0.00 -0.11 -0.04 0.97 0.88 2dyuA1 VAL 226 HG23 0.02 0.07 -0.10 -0.04 0.95 0.89 2dyuA1 PHE 227 H -0.18 0.03 0.08 -0.55 8.34 7.71 2dyuA1 PHE 227 HA -0.13 0.25 0.86 -0.75 4.62 4.85 2dyuA1 PHE 227 HB2 -0.21 0.05 -0.00 -0.04 3.15 2.95 2dyuA1 PHE 227 HB3 -0.44 -0.03 0.15 -0.04 3.06 2.70 2dyuA1 PHE 227 HD2 -1.05 0.03 -0.07 -0.04 7.28 6.14 2dyuA1 PHE 227 HE2 -0.40 0.08 -0.11 -0.04 7.38 6.91 2dyuA1 PHE 227 HZ -0.14 0.08 -0.02 -0.04 7.32 7.21 2dyuA1 TYR 228 H -0.47 0.26 0.10 -0.55 8.29 7.62 2dyuA1 TYR 228 HA -0.36 0.27 0.77 -0.75 4.56 4.49 2dyuA1 TYR 228 HB2 -0.41 0.08 0.01 -0.04 3.06 2.69 2dyuA1 TYR 228 HB3 -0.44 -0.00 0.09 -0.04 2.98 2.59 2dyuA1 TYR 228 HD2 -0.20 0.07 -0.36 -0.04 7.15 6.62 2dyuA1 TYR 228 HE2 -0.08 0.16 -0.49 -0.04 6.85 6.40 2dyuA1 TYR 229 H -1.42 0.06 -0.13 -0.55 8.29 6.25 2dyuA1 TYR 229 HA -0.27 0.21 0.80 -0.75 4.56 4.56 2dyuA1 TYR 229 HB2 -1.10 -0.06 0.08 -0.04 3.06 1.94 2dyuA1 TYR 229 HB3 -0.21 0.06 0.18 -0.04 2.98 2.97 2dyuA1 TYR 229 HD2 -0.48 0.06 -0.03 -0.04 7.15 6.66 2dyuA1 TYR 229 HE2 -0.09 0.02 0.05 -0.04 6.85 6.80 2dyuA1 PHE 230 H -0.15 0.62 -0.08 -0.55 8.34 8.18 2dyuA1 PHE 230 HA 0.11 0.08 0.67 -0.75 4.62 4.73 2dyuA1 PHE 230 HB2 0.03 0.20 -0.18 -0.04 3.15 3.16 2dyuA1 PHE 230 HB3 0.08 -0.13 -0.03 -0.04 3.06 2.94 2dyuA1 PHE 230 HD2 0.03 0.02 0.01 -0.04 7.28 7.31 2dyuA1 PHE 230 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 2dyuA1 PHE 230 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 2dyuA1 GLY 231 H 0.01 0.02 -0.24 -0.55 8.43 7.67 2dyuA1 GLY 231 HA2 0.02 0.23 -0.06 -0.51 4.01 3.69 2dyuA1 GLY 231 HA3 0.00 0.01 0.14 -0.51 4.01 3.65 2dyuA1 GLU 232 H -0.05 0.27 0.25 -0.55 8.60 8.53 2dyuA1 GLU 232 HA 0.03 0.21 0.56 -0.75 4.29 4.32 2dyuA1 GLU 232 HB2 -0.63 -0.14 -0.09 -0.04 2.09 1.20 2dyuA1 GLU 232 HB3 -0.05 0.00 -0.12 -0.04 1.99 1.78 2dyuA1 GLU 232 HG2 -0.12 0.25 -0.53 -0.04 2.34 1.89 2dyuA1 GLU 232 HG3 -0.43 -0.14 -0.18 -0.04 2.34 1.55 2dyuA1 GLY 233 H 0.13 0.27 0.09 -0.55 8.43 8.37 2dyuA1 GLY 233 HA2 0.18 0.31 0.74 -0.51 4.01 4.74 2dyuA1 GLY 233 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 2dyuA1 GLN 234 H 0.16 0.65 0.25 -0.55 8.47 8.99 2dyuA1 GLN 234 HA 0.06 0.33 1.05 -0.75 4.36 5.05 2dyuA1 GLN 234 HB2 0.24 -0.06 -0.21 -0.04 2.15 2.08 2dyuA1 GLN 234 HB3 -0.09 -0.05 -0.00 -0.04 2.02 1.84 2dyuA1 GLN 234 HG2 -0.03 0.03 -0.28 -0.04 2.40 2.08 2dyuA1 GLN 234 HG3 0.04 0.04 0.04 -0.04 2.39 2.47 2dyuA1 GLN 234 HE21 -0.05 0.18 0.00 -0.04 6.97 7.06 2dyuA1 GLN 234 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 2dyuA1 ILE 235 H 0.01 0.65 0.32 -0.55 8.25 8.68 2dyuA1 ILE 235 HA -0.00 0.37 1.13 -0.75 4.18 4.93 2dyuA1 ILE 235 HB -0.01 -0.12 0.14 -0.04 1.89 1.86 2dyuA1 ILE 235 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.35 2dyuA1 ILE 235 HG13 -0.02 -0.11 -0.40 -0.04 1.21 0.65 2dyuA1 ILE 235 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2dyuA1 ILE 235 HD13 -0.08 0.03 -0.32 -0.04 0.88 0.48 2dyuA1 CYS 236 H 0.03 0.72 0.32 -0.55 8.50 9.03 2dyuA1 CYS 236 HA 0.00 0.10 1.14 -0.75 4.58 5.07 2dyuA1 CYS 236 HB2 0.00 -0.01 0.08 -0.04 2.97 3.00 2dyuA1 CYS 236 HB3 -0.01 0.07 -0.13 -0.04 2.97 2.86 2dyuA1 ASN 237 H -0.04 0.70 0.27 -0.55 8.53 8.91 2dyuA1 ASN 237 HA -0.25 0.11 0.63 -0.75 4.76 4.50 2dyuA1 ASN 237 HB2 -0.10 0.09 0.11 -0.04 2.88 2.94 2dyuA1 ASN 237 HB3 -0.22 -0.16 0.05 -0.04 2.79 2.42 2dyuA1 ASN 237 HD21 -0.57 0.06 -0.00 -0.04 7.03 6.48 2dyuA1 ASN 237 HD22 -0.30 0.01 -0.01 -0.04 7.74 7.39 2dyuA1 PHE 238 H -0.80 0.13 0.03 -0.55 8.34 7.15 2dyuA1 PHE 238 HA -0.10 0.44 0.12 -0.75 4.62 4.32 2dyuA1 PHE 238 HB2 -0.14 0.03 -0.19 -0.04 3.15 2.81 2dyuA1 PHE 238 HB3 -0.36 -0.02 -0.34 -0.04 3.06 2.30 2dyuA1 PHE 238 HD2 -0.48 0.02 -0.14 -0.04 7.28 6.64 2dyuA1 PHE 238 HE2 -0.25 -0.01 -0.07 -0.04 7.38 7.00 2dyuA1 PHE 238 HZ -0.10 0.00 -0.08 -0.04 7.32 7.10 2dyuA1 ASP 239 H -0.30 -0.05 -0.46 -0.55 8.40 7.05 2dyuA1 ASP 239 HA 0.65 0.30 0.85 -0.75 4.63 5.68 2dyuA1 ASP 239 HB2 0.01 0.04 0.13 -0.04 2.71 2.86 2dyuA1 ASP 239 HB3 0.14 0.01 0.01 -0.04 2.70 2.82 2dyuA1 GLY 240 H 0.06 0.53 -0.33 -0.55 8.43 8.15 2dyuA1 GLY 240 HA2 0.05 0.14 0.34 -0.51 4.01 4.03 2dyuA1 GLY 240 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 2dyuA1 THR 241 H -0.09 -0.04 -0.36 -0.55 8.28 7.24 2dyuA1 THR 241 HA -0.07 0.11 0.48 -0.75 4.39 4.16 2dyuA1 THR 241 HB -0.09 -0.11 -0.01 -0.04 4.32 4.07 2dyuA1 THR 241 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 2dyuA1 THR 242 H -0.04 0.15 0.16 -0.55 8.28 8.01 2dyuA1 THR 242 HA -0.02 0.11 0.71 -0.75 4.39 4.45 2dyuA1 THR 242 HB -0.01 -0.03 0.12 -0.04 4.32 4.37 2dyuA1 THR 242 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 2dyuA1 LEU 243 H 0.00 0.54 0.44 -0.55 8.37 8.81 2dyuA1 LEU 243 HA -0.00 0.08 0.65 -0.75 4.35 4.32 2dyuA1 LEU 243 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 2dyuA1 LEU 243 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 2dyuA1 LEU 243 HG 0.01 -0.05 -0.01 -0.04 1.64 1.56 2dyuA1 LEU 243 HD13 0.15 -0.00 -0.07 -0.04 0.93 0.96 2dyuA1 LEU 243 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2dyuA1 VAL 244 H 0.00 0.38 0.23 -0.55 8.24 8.30 2dyuA1 VAL 244 HA -0.01 0.20 0.84 -0.75 4.13 4.40 2dyuA1 VAL 244 HB -0.02 -0.13 0.01 -0.04 2.12 1.94 2dyuA1 VAL 244 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.82 2dyuA1 VAL 244 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.81 2dyuA1 GLN 245 H -0.04 0.28 0.07 -0.55 8.47 8.24 2dyuA1 GLN 245 HA 0.03 0.21 0.96 -0.75 4.36 4.80 2dyuA1 GLN 245 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.06 2dyuA1 GLN 245 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2dyuA1 GLN 245 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 2dyuA1 GLN 245 HG3 0.05 0.21 -0.11 -0.04 2.39 2.50 2dyuA1 GLN 245 HE21 0.30 -0.09 -0.09 -0.04 6.97 7.05 2dyuA1 GLN 245 HE22 0.16 0.05 -0.02 -0.04 7.69 7.84 2dyuA1 GLY 246 H 0.03 0.76 0.28 -0.55 8.43 8.95 2dyuA1 GLY 246 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.75 2dyuA1 GLY 246 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2dyuA1 HIS 247 H -0.11 0.07 0.17 -0.55 8.41 7.98 2dyuA1 HIS 247 HA 0.06 0.11 0.70 -0.75 4.63 4.75 2dyuA1 HIS 247 HB2 0.06 -0.02 0.01 -0.04 3.26 3.27 2dyuA1 HIS 247 HB3 0.07 0.02 0.04 -0.04 3.20 3.28 2dyuA1 HIS 247 HD2 0.05 -0.00 0.04 -0.04 6.97 7.01 2dyuA1 HIS 247 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2dyuA1 ARG 248 H 0.18 0.14 0.05 -0.55 8.46 8.28 2dyuA1 ARG 248 HA 0.09 0.18 0.70 -0.75 4.34 4.56 2dyuA1 ARG 248 HB2 0.16 -0.08 0.19 -0.04 1.90 2.13 2dyuA1 ARG 248 HB3 0.13 0.04 -0.02 -0.04 1.80 1.90 2dyuA1 ARG 248 HG2 0.09 0.30 -0.08 -0.04 1.67 1.94 2dyuA1 ARG 248 HG3 0.11 -0.08 -0.06 -0.04 1.67 1.59 2dyuA1 ARG 248 HD2 0.11 -0.11 -0.03 -0.04 3.22 3.15 2dyuA1 ARG 248 HD3 0.14 -0.02 0.03 -0.04 3.22 3.32 2dyuA1 ASN 249 H 0.05 0.35 0.07 -0.55 8.53 8.45 2dyuA1 ASN 249 HA -0.08 0.15 0.58 -0.75 4.76 4.64 2dyuA1 ASN 249 HB2 0.09 -0.08 -0.05 -0.04 2.88 2.79 2dyuA1 ASN 249 HB3 0.05 0.15 0.01 -0.04 2.79 2.95 2dyuA1 ASN 249 HD21 0.10 -0.01 -0.14 -0.04 7.03 6.93 2dyuA1 ASN 249 HD22 0.15 -0.04 -0.24 -0.04 7.74 7.57 2dyuA1 PRO 250 HA -0.30 0.08 0.69 -0.51 4.44 4.39 2dyuA1 PRO 250 HB2 -0.40 0.03 0.01 -0.04 2.28 1.88 2dyuA1 PRO 250 HB3 -0.42 -0.01 0.17 -0.04 2.02 1.73 2dyuA1 PRO 250 HG2 -0.15 0.02 0.10 -0.04 2.03 1.96 2dyuA1 PRO 250 HG3 -0.47 -0.03 0.07 -0.04 2.03 1.56 2dyuA1 PRO 250 HD2 -0.44 0.07 0.24 -0.04 3.68 3.50 2dyuA1 PRO 250 HD3 -1.32 0.19 0.11 -0.04 3.65 2.58 2dyuA1 TRP 251 H -0.37 0.55 0.35 -0.55 7.97 7.95 2dyuA1 TRP 251 HA 0.02 0.00 0.28 -0.75 4.62 4.16 2dyuA1 TRP 251 HB2 -0.03 0.25 0.06 -0.04 3.23 3.46 2dyuA1 TRP 251 HB3 0.01 -0.03 0.10 -0.04 3.23 3.28 2dyuA1 TRP 251 HD1 -0.11 0.05 -0.20 -0.04 7.22 6.92 2dyuA1 TRP 251 HE1 -0.16 -0.03 -0.05 -0.04 10.20 9.92 2dyuA1 TRP 251 HE3 0.11 0.01 0.01 -0.04 7.59 7.68 2dyuA1 TRP 251 HZ2 -0.15 -0.02 -0.00 -0.04 7.44 7.22 2dyuA1 TRP 251 HZ3 0.36 0.01 -0.02 -0.04 7.13 7.45 2dyuA1 TRP 251 HH2 -0.02 -0.00 0.00 -0.04 7.19 7.13 2dyuA1 GLU 252 H 0.07 0.32 -0.60 -0.55 8.60 7.86 2dyuA1 GLU 252 HA 0.14 0.02 0.38 -0.75 4.29 4.07 2dyuA1 GLU 252 HB2 0.09 -0.01 0.02 -0.04 2.09 2.15 2dyuA1 GLU 252 HB3 0.06 -0.02 0.11 -0.04 1.99 2.10 2dyuA1 GLU 252 HG2 0.07 -0.07 -0.34 -0.04 2.34 1.96 2dyuA1 GLU 252 HG3 0.11 0.01 -0.05 -0.04 2.34 2.37 2dyuA1 ILE 253 H 0.12 0.16 0.17 -0.55 8.25 8.16 2dyuA1 ILE 253 HA 0.01 0.20 0.91 -0.75 4.18 4.54 2dyuA1 ILE 253 HB 0.10 -0.03 0.15 -0.04 1.89 2.08 2dyuA1 ILE 253 HG12 0.17 0.05 0.04 -0.04 1.49 1.71 2dyuA1 ILE 253 HG13 0.20 0.01 -0.01 -0.04 1.21 1.36 2dyuA1 ILE 253 HG23 -0.18 -0.00 -0.18 -0.04 0.93 0.53 2dyuA1 ILE 253 HD13 0.13 -0.00 -0.18 -0.04 0.88 0.78 2dyuA1 VAL 254 H -0.04 0.70 0.24 -0.55 8.24 8.59 2dyuA1 VAL 254 HA -0.02 0.10 0.77 -0.75 4.13 4.22 2dyuA1 VAL 254 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 2dyuA1 VAL 254 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 2dyuA1 VAL 254 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2dyuA1 THR 255 H -0.07 0.20 0.20 -0.55 8.28 8.06 2dyuA1 THR 255 HA -0.16 0.41 1.15 -0.75 4.39 5.04 2dyuA1 THR 255 HB -0.21 -0.00 0.06 -0.04 4.32 4.13 2dyuA1 THR 255 HG23 -0.69 0.01 -0.21 -0.04 1.22 0.29 2dyuA1 GLY 256 H -0.14 0.48 0.33 -0.55 8.43 8.55 2dyuA1 GLY 256 HA2 -0.06 0.06 0.47 -0.51 4.01 3.96 2dyuA1 GLY 256 HA3 -0.09 0.04 0.29 -0.51 4.01 3.74 2dyuA1 GLU 257 H -0.08 0.15 0.15 -0.55 8.60 8.27 2dyuA1 GLU 257 HA -0.35 0.26 0.91 -0.75 4.29 4.36 2dyuA1 GLU 257 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.97 2dyuA1 GLU 257 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2dyuA1 GLU 257 HG2 -0.19 -0.01 -0.10 -0.04 2.34 1.99 2dyuA1 GLU 257 HG3 -0.81 0.07 -0.13 -0.04 2.34 1.43 2dyuA1 ILE 258 H -0.81 0.75 0.40 -0.55 8.25 8.04 2dyuA1 ILE 258 HA -0.67 0.09 0.77 -0.75 4.18 3.61 2dyuA1 ILE 258 HB -1.64 0.06 0.09 -0.04 1.89 0.35 2dyuA1 ILE 258 HG12 -0.65 0.04 -0.25 -0.04 1.49 0.58 2dyuA1 ILE 258 HG13 -0.63 -0.01 -0.13 -0.04 1.21 0.40 2dyuA1 ILE 258 HG23 -0.90 -0.01 -0.14 -0.04 0.93 -0.17 2dyuA1 ILE 258 HD13 -0.38 0.02 -0.19 -0.04 0.88 0.29 2dyuA1 TYR 259 H -0.28 0.14 0.05 -0.55 8.29 7.66 2dyuA1 TYR 259 HA -0.04 0.32 0.95 -0.75 4.56 5.04 2dyuA1 TYR 259 HB2 0.19 -0.05 0.20 -0.04 3.06 3.35 2dyuA1 TYR 259 HB3 0.07 -0.03 0.14 -0.04 2.98 3.12 2dyuA1 TYR 259 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 2dyuA1 TYR 259 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.76 2dyuA1 PRO 260 HA 0.21 0.04 0.34 -0.51 4.44 4.52 2dyuA1 PRO 260 HB2 0.05 0.16 -0.23 -0.04 2.28 2.22 2dyuA1 PRO 260 HB3 0.07 -0.03 -0.10 -0.04 2.02 1.92 2dyuA1 PRO 260 HG2 0.17 0.18 -0.20 -0.04 2.03 2.13 2dyuA1 PRO 260 HG3 0.20 -0.05 -0.11 -0.04 2.03 2.03 2dyuA1 PRO 260 HD2 0.08 0.34 0.16 -0.04 3.68 4.21 2dyuA1 PRO 260 HD3 -0.11 0.13 -0.42 -0.04 3.65 3.22 2dyuA1 LYS 261 H 0.08 0.23 -0.16 -0.55 8.42 8.01 2dyuA1 LYS 261 HA -0.03 0.11 0.47 -0.75 4.32 4.12 2dyuA1 LYS 261 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 2dyuA1 LYS 261 HB3 0.05 0.00 0.04 -0.04 1.79 1.84 2dyuA1 LYS 261 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 2dyuA1 LYS 261 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 2dyuA1 LYS 261 HD2 -0.06 -0.07 0.14 -0.04 1.69 1.65 2dyuA1 LYS 261 HD3 -0.03 0.06 0.05 -0.04 1.68 1.72 2dyuA1 LYS 261 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2dyuA1 LYS 261 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2dyuA1 MET 262 H 0.11 0.32 -0.23 -0.55 8.47 8.12 2dyuA1 MET 262 HA -0.10 0.04 0.50 -0.75 4.52 4.21 2dyuA1 MET 262 HB2 0.29 0.20 0.20 -0.04 2.15 2.79 2dyuA1 MET 262 HB3 0.17 -0.04 0.03 -0.04 2.03 2.14 2dyuA1 MET 262 HG2 0.02 -0.00 0.04 -0.04 2.63 2.65 2dyuA1 MET 262 HG3 0.10 -0.02 0.06 -0.04 2.56 2.66 2dyuA1 MET 262 HE3 -0.30 0.01 0.00 -0.04 2.10 1.77 2dyuA1 ALA 263 H -0.11 0.28 -0.08 -0.55 8.40 7.95 2dyuA1 ALA 263 HA -1.47 -0.02 0.55 -0.75 4.34 2.66 2dyuA1 ALA 263 HB3 -0.19 0.11 0.19 -0.04 1.41 1.48 2dyuA1 ASP 264 H -0.17 0.42 -0.01 -0.55 8.40 8.10 2dyuA1 ASP 264 HA -0.17 0.11 0.46 -0.75 4.63 4.27 2dyuA1 ASP 264 HB2 -0.11 0.06 0.22 -0.04 2.71 2.85 2dyuA1 ASP 264 HB3 -0.10 -0.03 0.04 -0.04 2.70 2.56 2dyuA1 ASN 265 H -0.24 0.56 -0.18 -0.55 8.53 8.12 2dyuA1 ASN 265 HA -0.18 0.02 0.38 -0.75 4.76 4.23 2dyuA1 ASN 265 HB2 -0.21 0.07 0.18 -0.04 2.88 2.88 2dyuA1 ASN 265 HB3 -0.16 -0.07 0.01 -0.04 2.79 2.53 2dyuA1 ASN 265 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.86 2dyuA1 ASN 265 HD22 -0.06 -0.05 -0.03 -0.04 7.74 7.55 2dyuA1 ALA 266 H -0.65 0.53 -0.09 -0.55 8.40 7.64 2dyuA1 ALA 266 HA -1.29 -0.07 0.57 -0.75 4.34 2.79 2dyuA1 ALA 266 HB3 -1.45 0.04 0.14 -0.04 1.41 0.10 2dyuA1 ARG 267 H -0.40 0.60 -0.12 -0.55 8.46 7.99 2dyuA1 ARG 267 HA -0.14 -0.04 0.41 -0.75 4.34 3.82 2dyuA1 ARG 267 HB2 -0.18 0.15 0.22 -0.04 1.90 2.04 2dyuA1 ARG 267 HB3 -0.11 -0.06 0.04 -0.04 1.80 1.63 2dyuA1 ARG 267 HG2 -0.11 -0.09 0.05 -0.04 1.67 1.48 2dyuA1 ARG 267 HG3 -0.24 0.02 0.15 -0.04 1.67 1.56 2dyuA1 ARG 267 HD2 -0.16 -0.07 -0.05 -0.04 3.22 2.89 2dyuA1 ARG 267 HD3 -0.10 -0.08 0.02 -0.04 3.22 3.02 2dyuA1 LEU 268 H -0.20 0.31 -0.23 -0.55 8.37 7.70 2dyuA1 LEU 268 HA -0.13 0.09 0.60 -0.75 4.35 4.15 2dyuA1 LEU 268 HB2 -0.12 0.02 0.12 -0.04 1.64 1.61 2dyuA1 LEU 268 HB3 -0.10 -0.08 0.05 -0.04 1.64 1.47 2dyuA1 LEU 268 HG -0.12 0.26 0.02 -0.04 1.64 1.76 2dyuA1 LEU 268 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.73 2dyuA1 LEU 268 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2dyuA1 SER 269 H -0.15 0.29 -0.16 -0.55 8.46 7.90 2dyuA1 SER 269 HA -0.01 0.15 0.73 -0.75 4.49 4.61 2dyuA1 SER 269 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 2dyuA1 SER 269 HB3 0.09 -0.13 0.02 -0.04 3.93 3.87 2dyuA1 TRP 270 H 0.10 0.59 0.15 -0.55 7.97 8.26 2dyuA1 TRP 270 HA 0.02 -0.06 0.43 -0.75 4.62 4.25 2dyuA1 TRP 270 HB2 0.00 0.32 0.09 -0.04 3.23 3.60 2dyuA1 TRP 270 HB3 0.05 -0.24 -0.07 -0.04 3.23 2.93 2dyuA1 TRP 270 HD1 0.02 0.01 -0.16 -0.04 7.22 7.05 2dyuA1 TRP 270 HE1 0.07 -0.01 -0.02 -0.04 10.20 10.20 2dyuA1 TRP 270 HE3 0.14 0.06 -0.09 -0.04 7.59 7.66 2dyuA1 TRP 270 HZ2 0.19 -0.02 -0.01 -0.04 7.44 7.55 2dyuA1 TRP 270 HZ3 0.45 0.08 -0.04 -0.04 7.13 7.58 2dyuA1 TRP 270 HH2 0.28 -0.06 -0.05 -0.04 7.19 7.32 2dyuA1 GLY 271 H 0.11 -0.02 0.16 -0.55 8.43 8.13 2dyuA1 GLY 271 HA2 0.12 0.31 0.82 -0.51 4.01 4.76 2dyuA1 GLY 271 HA3 0.10 -0.00 0.39 -0.51 4.01 3.99 2dyuA1 LEU 272 H 0.04 0.13 0.17 -0.55 8.37 8.16 2dyuA1 LEU 272 HA 0.07 0.11 0.38 -0.75 4.35 4.16 2dyuA1 LEU 272 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 2dyuA1 LEU 272 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 2dyuA1 LEU 272 HG 0.03 -0.05 0.12 -0.04 1.64 1.70 2dyuA1 LEU 272 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2dyuA1 LEU 272 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 2dyuA1 GLU 273 H 0.05 -0.02 -0.29 -0.55 8.60 7.79 2dyuA1 GLU 273 HA 0.23 0.13 0.45 -0.75 4.29 4.34 2dyuA1 GLU 273 HB2 0.24 0.00 -0.04 -0.04 2.09 2.25 2dyuA1 GLU 273 HB3 0.44 0.08 0.10 -0.04 1.99 2.56 2dyuA1 GLU 273 HG2 -0.43 0.04 0.02 -0.04 2.34 1.93 2dyuA1 GLU 273 HG3 0.05 0.02 -0.03 -0.04 2.34 2.34 2dyuA1 ASN 274 H 0.15 0.46 -0.71 -0.55 8.53 7.88 2dyuA1 ASN 274 HA 0.10 0.13 0.35 -0.75 4.76 4.59 2dyuA1 ASN 274 HB2 0.17 0.08 -0.21 -0.04 2.88 2.89 2dyuA1 ASN 274 HB3 0.18 -0.06 0.20 -0.04 2.79 3.07 2dyuA1 ASN 274 HD21 -0.04 0.52 0.11 -0.04 7.03 7.58 2dyuA1 ASN 274 HD22 0.04 0.49 0.04 -0.04 7.74 8.27 2dyuA1 ASN 275 H -0.10 0.58 -0.01 -0.55 8.53 8.45 2dyuA1 ASN 275 HA 0.03 0.00 0.29 -0.75 4.76 4.33 2dyuA1 ASN 275 HB2 -0.22 0.19 0.13 -0.04 2.88 2.93 2dyuA1 ASN 275 HB3 -0.07 -0.06 0.04 -0.04 2.79 2.66 2dyuA1 ASN 275 HD21 0.09 0.00 -0.01 -0.04 7.03 7.07 2dyuA1 ASN 275 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 2dyuA1 ILE 276 H -0.04 0.18 -0.16 -0.55 8.25 7.68 2dyuA1 ILE 276 HA -0.01 0.04 0.41 -0.75 4.18 3.86 2dyuA1 ILE 276 HB -0.05 0.13 0.12 -0.04 1.89 2.06 2dyuA1 ILE 276 HG12 0.06 0.00 -0.14 -0.04 1.49 1.37 2dyuA1 ILE 276 HG13 0.02 -0.08 0.05 -0.04 1.21 1.16 2dyuA1 ILE 276 HG23 0.01 0.03 -0.07 -0.04 0.93 0.85 2dyuA1 ILE 276 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 2dyuA1 TYR 277 H 0.19 0.18 -0.27 -0.55 8.29 7.83 2dyuA1 TYR 277 HA 0.13 0.11 0.55 -0.75 4.56 4.59 2dyuA1 TYR 277 HB2 0.02 0.05 0.08 -0.04 3.06 3.18 2dyuA1 TYR 277 HB3 0.08 0.11 0.13 -0.04 2.98 3.25 2dyuA1 TYR 277 HD2 0.07 0.00 -0.07 -0.04 7.15 7.12 2dyuA1 TYR 277 HE2 -0.29 -0.04 -0.02 -0.04 6.85 6.47 2dyuA1 ASN 278 H 0.20 0.45 -0.08 -0.55 8.53 8.55 2dyuA1 ASN 278 HA 0.15 0.10 0.28 -0.75 4.76 4.53 2dyuA1 ASN 278 HB2 0.07 0.08 0.08 -0.04 2.88 3.07 2dyuA1 ASN 278 HB3 0.06 -0.12 -0.01 -0.04 2.79 2.68 2dyuA1 ASN 278 HD21 0.14 0.05 -0.15 -0.04 7.03 7.03 2dyuA1 ASN 278 HD22 0.09 -0.07 -0.27 -0.04 7.74 7.45 2dyuA1 LEU 279 H 0.02 0.47 -0.37 -0.55 8.37 7.94 2dyuA1 LEU 279 HA -0.02 -0.07 0.31 -0.75 4.35 3.82 2dyuA1 LEU 279 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 2dyuA1 LEU 279 HB3 -0.03 0.20 0.04 -0.04 1.64 1.82 2dyuA1 LEU 279 HG -0.08 0.00 -0.22 -0.04 1.64 1.31 2dyuA1 LEU 279 HD13 -0.05 -0.04 0.02 -0.04 0.93 0.82 2dyuA1 LEU 279 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 2dyuA1 GLY 280 H -0.08 0.40 -0.37 -0.55 8.43 7.84 2dyuA1 GLY 280 HA2 -0.17 0.06 0.71 -0.51 4.01 4.10 2dyuA1 GLY 280 HA3 -0.31 0.01 0.28 -0.51 4.01 3.48 2dyuA1 HIS 281 H -0.05 0.29 -0.39 -0.55 8.41 7.72 2dyuA1 HIS 281 HA 0.18 0.18 0.58 -0.75 4.63 4.82 2dyuA1 HIS 281 HB2 -0.33 -0.05 0.08 -0.04 3.26 2.92 2dyuA1 HIS 281 HB3 0.09 0.08 0.08 -0.04 3.20 3.41 2dyuA1 HIS 281 HD2 0.11 0.02 -0.03 -0.04 6.97 7.03 2dyuA1 HIS 281 HE1 -0.20 -0.02 -0.03 -0.04 7.75 7.46 2dyuA1 ARG 282 H 0.02 0.66 -0.00 -0.55 8.46 8.59 2dyuA1 ARG 282 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2dyuA1 ARG 282 HB2 -0.03 -0.14 0.13 -0.04 1.90 1.81 2dyuA1 ARG 282 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.71 2dyuA1 ARG 282 HG2 -0.02 0.10 -0.04 -0.04 1.67 1.67 2dyuA1 ARG 282 HG3 -0.02 0.27 -0.01 -0.04 1.67 1.87 2dyuA1 ARG 282 HD2 -0.02 -0.09 -0.14 -0.04 3.22 2.92 2dyuA1 ARG 282 HD3 -0.03 -0.14 -0.36 -0.04 3.22 2.65 2dyuA1 GLY 283 H -0.13 0.19 0.26 -0.55 8.43 8.20 2dyuA1 GLY 283 HA2 -0.24 -0.03 0.43 -0.51 4.01 3.66 2dyuA1 GLY 283 HA3 -0.09 0.02 0.40 -0.51 4.01 3.83 2dyuA1 TYR 284 H -0.65 0.19 0.03 -0.55 8.29 7.32 2dyuA1 TYR 284 HA 0.04 0.25 0.26 -0.75 4.56 4.35 2dyuA1 TYR 284 HB2 0.08 -0.05 -0.02 -0.04 3.06 3.03 2dyuA1 TYR 284 HB3 0.12 0.35 -0.22 -0.04 2.98 3.18 2dyuA1 TYR 284 HD2 0.14 0.12 -0.14 -0.04 7.15 7.23 2dyuA1 TYR 284 HE2 0.20 0.01 -0.02 -0.04 6.85 7.00 2dyuA1 VAL 285 H -0.16 -0.09 -0.25 -0.55 8.24 7.20 2dyuA1 VAL 285 HA 0.12 0.17 0.52 -0.75 4.13 4.19 2dyuA1 VAL 285 HB -0.07 -0.09 0.05 -0.04 2.12 1.98 2dyuA1 VAL 285 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2dyuA1 VAL 285 HG23 0.11 0.00 -0.03 -0.04 0.95 1.00 2dyuA1 ALA 286 H -0.03 -0.05 -0.15 -0.55 8.40 7.62 2dyuA1 ALA 286 HA 0.00 0.17 0.74 -0.75 4.34 4.50 2dyuA1 ALA 286 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 2dyuA1 LYS 287 H -0.01 0.27 0.08 -0.55 8.42 8.20 2dyuA1 LYS 287 HA -0.00 0.16 0.77 -0.75 4.32 4.50 2dyuA1 LYS 287 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.80 2dyuA1 LYS 287 HB3 -0.02 0.13 0.12 -0.04 1.79 1.98 2dyuA1 LYS 287 HG2 -0.04 0.08 -0.26 -0.04 1.46 1.20 2dyuA1 LYS 287 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 2dyuA1 LYS 287 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2dyuA1 LYS 287 HD3 -0.06 -0.05 -0.07 -0.04 1.68 1.45 2dyuA1 LYS 287 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.80 2dyuA1 LYS 287 HE3 -0.08 0.09 -0.11 -0.04 2.99 2.85 2dyuA1 PRO 288 HA 0.05 0.09 0.36 -0.51 4.44 4.43 2dyuA1 PRO 288 HB2 0.01 0.01 0.14 -0.04 2.28 2.40 2dyuA1 PRO 288 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2dyuA1 PRO 288 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 2dyuA1 PRO 288 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 2dyuA1 PRO 288 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 2dyuA1 PRO 288 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 2dyuA1 GLY 289 H 0.10 0.26 0.23 -0.55 8.43 8.48 2dyuA1 GLY 289 HA2 0.13 -0.04 0.39 -0.51 4.01 3.99 2dyuA1 GLY 289 HA3 0.10 0.10 0.52 -0.51 4.01 4.21 2dyuA1 GLY 290 H 0.03 0.10 -1.13 -0.55 8.43 6.88 2dyuA1 GLY 290 HA2 0.01 0.22 -0.17 -0.51 4.01 3.56 2dyuA1 GLY 290 HA3 0.12 0.08 0.18 -0.51 4.01 3.88 2dyuA1 GLU 291 H -0.07 0.61 0.17 -0.55 8.60 8.76 2dyuA1 GLU 291 HA -0.25 0.09 0.63 -0.75 4.29 4.00 2dyuA1 GLU 291 HB2 -0.07 0.01 0.09 -0.04 2.09 2.08 2dyuA1 GLU 291 HB3 -0.06 0.02 0.11 -0.04 1.99 2.02 2dyuA1 GLU 291 HG2 -0.04 0.11 0.00 -0.04 2.34 2.37 2dyuA1 GLU 291 HG3 -0.05 -0.58 -0.14 -0.04 2.34 1.52 2dyuA1 HIS 292 H -0.18 0.13 0.11 -0.55 8.41 7.93 2dyuA1 HIS 292 HA -0.12 0.30 0.75 -0.75 4.63 4.80 2dyuA1 HIS 292 HB2 -0.06 -0.08 0.11 -0.04 3.26 3.19 2dyuA1 HIS 292 HB3 -0.12 0.02 0.22 -0.04 3.20 3.27 2dyuA1 HIS 292 HD2 -0.02 -0.09 0.01 -0.04 6.97 6.82 2dyuA1 HIS 292 HE1 0.18 0.04 -0.11 -0.04 7.75 7.81 2dyuA1 ASP 293 H -0.03 0.13 -0.34 -0.55 8.40 7.61 2dyuA1 ASP 293 HA -0.02 0.10 0.72 -0.75 4.63 4.66 2dyuA1 ASP 293 HB2 -0.01 0.13 -0.14 -0.04 2.71 2.65 2dyuA1 ASP 293 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 2dyuA1 ALA 294 H -0.03 0.20 0.07 -0.55 8.40 8.09 2dyuA1 ALA 294 HA -0.02 0.17 0.53 -0.75 4.34 4.26 2dyuA1 ALA 294 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2dyuA1 GLY 295 H -0.03 0.00 -0.17 -0.55 8.43 7.69 2dyuA1 GLY 295 HA2 -0.02 0.03 0.21 -0.51 4.01 3.72 2dyuA1 GLY 295 HA3 -0.01 0.20 0.65 -0.51 4.01 4.34 2dyuA1 LEU 296 H -0.04 0.07 0.01 -0.55 8.37 7.87 2dyuA1 LEU 296 HA 0.03 0.20 0.79 -0.75 4.35 4.61 2dyuA1 LEU 296 HB2 -0.11 0.00 0.19 -0.04 1.64 1.68 2dyuA1 LEU 296 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 2dyuA1 LEU 296 HG -0.02 -0.07 -0.06 -0.04 1.64 1.44 2dyuA1 LEU 296 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 2dyuA1 LEU 296 HD23 0.04 0.05 -0.24 -0.04 0.89 0.69 2dyuA1 THR 297 H 0.03 0.34 0.15 -0.55 8.28 8.25 2dyuA1 THR 297 HA -0.01 0.09 0.29 -0.75 4.39 4.01 2dyuA1 THR 297 HB 0.00 0.04 0.05 -0.04 4.32 4.37 2dyuA1 THR 297 HG23 0.00 0.05 0.04 -0.04 1.22 1.28 2dyuA1 TYR 298 H 0.18 0.11 -0.19 -0.55 8.29 7.84 2dyuA1 TYR 298 HA -0.00 0.11 0.39 -0.75 4.56 4.30 2dyuA1 TYR 298 HB2 0.04 0.04 0.06 -0.04 3.06 3.16 2dyuA1 TYR 298 HB3 -0.00 0.00 0.08 -0.04 2.98 3.03 2dyuA1 TYR 298 HD2 0.17 -0.03 -0.08 -0.04 7.15 7.17 2dyuA1 TYR 298 HE2 0.02 0.03 -0.05 -0.04 6.85 6.80 2dyuA1 ILE 299 H -0.44 0.14 -0.25 -0.55 8.25 7.15 2dyuA1 ILE 299 HA -0.47 0.08 0.46 -0.75 4.18 3.49 2dyuA1 ILE 299 HB -0.25 0.11 0.14 -0.04 1.89 1.85 2dyuA1 ILE 299 HG12 -0.89 -0.14 0.03 -0.04 1.49 0.44 2dyuA1 ILE 299 HG13 -0.30 0.04 0.04 -0.04 1.21 0.95 2dyuA1 ILE 299 HG23 -0.19 0.03 -0.11 -0.04 0.93 0.62 2dyuA1 ILE 299 HD13 -0.51 0.02 -0.02 -0.04 0.88 0.33 2dyuA1 LYS 300 H -0.11 0.31 -0.11 -0.55 8.42 7.97 2dyuA1 LYS 300 HA -0.06 0.09 0.46 -0.75 4.32 4.05 2dyuA1 LYS 300 HB2 -0.03 0.04 0.11 -0.04 1.87 1.94 2dyuA1 LYS 300 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.73 2dyuA1 LYS 300 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 2dyuA1 LYS 300 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.33 2dyuA1 LYS 300 HD2 -0.03 -0.03 -0.17 -0.04 1.69 1.41 2dyuA1 LYS 300 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.59 2dyuA1 LYS 300 HE2 -0.03 0.06 -0.02 -0.04 2.99 2.96 2dyuA1 LYS 300 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2dyuA1 ASP 301 H -0.00 0.56 -0.15 -0.55 8.40 8.27 2dyuA1 ASP 301 HA 0.02 0.08 0.31 -0.75 4.63 4.28 2dyuA1 ASP 301 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 2dyuA1 ASP 301 HB3 0.06 -0.02 -0.37 -0.04 2.70 2.32 2dyuA1 LEU 302 H 0.11 0.74 -0.06 -0.55 8.37 8.61 2dyuA1 LEU 302 HA 0.13 -0.10 0.42 -0.75 4.35 4.04 2dyuA1 LEU 302 HB2 0.26 0.02 0.16 -0.04 1.64 2.05 2dyuA1 LEU 302 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 2dyuA1 LEU 302 HG 0.01 0.05 -0.10 -0.04 1.64 1.56 2dyuA1 LEU 302 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 2dyuA1 LEU 302 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2dyuA1 ALA 303 H -0.02 0.61 -0.14 -0.55 8.40 8.30 2dyuA1 ALA 303 HA -0.02 0.01 0.42 -0.75 4.34 4.00 2dyuA1 ALA 303 HB3 -0.04 0.02 0.11 -0.04 1.41 1.45 2dyuA1 ALA 304 H 0.01 0.33 -0.41 -0.55 8.40 7.78 2dyuA1 ALA 304 HA 0.00 0.09 0.52 -0.75 4.34 4.19 2dyuA1 ALA 304 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2dyuA1 GLY 305 H 0.03 0.39 -0.43 -0.55 8.43 7.88 2dyuA1 GLY 305 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 2dyuA1 GLY 305 HA3 0.02 0.06 0.51 -0.51 4.01 4.09 2dyuA1 LYS 306 H 0.06 0.55 -0.10 -0.55 8.42 8.37 2dyuA1 LYS 306 HA 0.04 0.25 0.83 -0.75 4.32 4.69 2dyuA1 LYS 306 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 2dyuA1 LYS 306 HB3 0.02 0.08 -0.14 -0.04 1.79 1.70 2dyuA1 LYS 306 HG2 0.02 0.08 -0.12 -0.04 1.46 1.40 2dyuA1 LYS 306 HG3 0.02 -0.13 -0.08 -0.04 1.46 1.22 2dyuA1 LYS 306 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 2dyuA1 LYS 306 HD3 0.00 0.06 -0.06 -0.04 1.68 1.64 2dyuA1 LYS 306 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 2dyuA1 LYS 306 HE3 -0.00 -0.08 -0.08 -0.04 2.99 2.79 2dyuA1 TYR 307 H 0.18 0.12 -0.21 -0.55 8.29 7.83 2dyuA1 TYR 307 HA 0.01 -0.05 0.40 -0.75 4.56 4.17 2dyuA1 TYR 307 HB2 0.05 -0.03 0.02 -0.04 3.06 3.06 2dyuA1 TYR 307 HB3 0.03 0.06 0.05 -0.04 2.98 3.08 2dyuA1 TYR 307 HD2 0.10 0.04 -0.12 -0.04 7.15 7.13 2dyuA1 TYR 307 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 2dyuA1 LYS 308 H -0.30 0.17 0.13 -0.55 8.42 7.85 2dyuA1 LYS 308 HA -0.11 0.09 0.69 -0.75 4.32 4.23 2dyuA1 LYS 308 HB2 -0.05 0.15 -0.28 -0.04 1.87 1.65 2dyuA1 LYS 308 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.64 2dyuA1 LYS 308 HG2 -0.15 0.09 -0.20 -0.04 1.46 1.15 2dyuA1 LYS 308 HG3 -0.07 0.00 0.01 -0.04 1.46 1.36 2dyuA1 LYS 308 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 2dyuA1 LYS 308 HD3 -0.08 -0.04 -0.08 -0.04 1.68 1.44 2dyuA1 LYS 308 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2dyuA1 LYS 308 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2dyuA1 LEU 309 H -0.33 0.15 0.09 -0.55 8.37 7.73 2dyuA1 LEU 309 HA -0.71 0.15 0.57 -0.75 4.35 3.61 2dyuA1 LEU 309 HB2 -0.87 -0.04 0.08 -0.04 1.64 0.78 2dyuA1 LEU 309 HB3 -2.17 -0.01 0.07 -0.04 1.64 -0.52 2dyuA1 LEU 309 HG -0.30 -0.01 -0.00 -0.04 1.64 1.29 2dyuA1 LEU 309 HD13 0.11 0.02 -0.01 -0.04 0.93 1.00 2dyuA1 LEU 309 HD23 -0.42 0.01 -0.03 -0.04 0.89 0.42 2dyuA1 PRO 310 HA -0.14 0.13 0.37 -0.51 4.44 4.29 2dyuA1 PRO 310 HB2 0.15 0.02 0.03 -0.04 2.28 2.44 2dyuA1 PRO 310 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2dyuA1 PRO 310 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2dyuA1 PRO 310 HG3 -0.13 0.09 0.12 -0.04 2.03 2.06 2dyuA1 PRO 310 HD2 -1.16 0.07 0.20 -0.04 3.68 2.75 2dyuA1 PRO 310 HD3 -0.54 0.16 0.29 -0.04 3.65 3.52 2dyuA1 TRP 311 H -0.90 0.05 -0.44 -0.55 7.97 6.14 2dyuA1 TRP 311 HA 0.09 0.24 0.72 -0.75 4.62 4.92 2dyuA1 TRP 311 HB2 0.07 0.01 0.09 -0.04 3.23 3.36 2dyuA1 TRP 311 HB3 0.04 0.03 -0.03 -0.04 3.23 3.22 2dyuA1 TRP 311 HD1 0.05 0.00 -0.27 -0.04 7.22 6.96 2dyuA1 TRP 311 HE1 0.05 0.03 -0.06 -0.04 10.20 10.18 2dyuA1 TRP 311 HE3 0.01 0.01 -0.03 -0.04 7.59 7.53 2dyuA1 TRP 311 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 2dyuA1 TRP 311 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.12 2dyuA1 TRP 311 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 2dyuA1 GLU 312 H -0.22 0.49 -0.24 -0.55 8.60 8.08 2dyuA1 GLU 312 HA 0.07 0.03 0.32 -0.75 4.29 3.95 2dyuA1 GLU 312 HB2 -0.09 0.08 0.08 -0.04 2.09 2.13 2dyuA1 GLU 312 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 2dyuA1 GLU 312 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 2dyuA1 GLU 312 HG3 -0.30 -0.06 0.13 -0.04 2.34 2.06 2dyuA1 ASP 313 H 0.01 0.13 -0.28 -0.55 8.40 7.72 2dyuA1 ASP 313 HA -0.05 0.07 0.35 -0.75 4.63 4.25 2dyuA1 ASP 313 HB2 -0.05 -0.00 -0.01 -0.04 2.71 2.60 2dyuA1 ASP 313 HB3 -0.31 0.02 -0.05 -0.04 2.70 2.32 2dyuA1 HIS 314 H 0.20 0.38 -0.40 -0.55 8.41 8.04 2dyuA1 HIS 314 HA 0.06 0.21 0.83 -0.75 4.63 4.98 2dyuA1 HIS 314 HB2 0.12 0.03 0.04 -0.04 3.26 3.41 2dyuA1 HIS 314 HB3 0.06 -0.04 0.13 -0.04 3.20 3.31 2dyuA1 HIS 314 HD2 0.09 -0.01 -0.05 -0.04 6.97 6.95 2dyuA1 HIS 314 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 2dyuA1 MET 315 H 0.14 0.42 -0.21 -0.55 8.47 8.28 2dyuA1 MET 315 HA 0.15 0.00 0.48 -0.75 4.52 4.40 2dyuA1 MET 315 HB2 0.13 0.19 0.09 -0.04 2.15 2.51 2dyuA1 MET 315 HB3 0.14 -0.10 -0.06 -0.04 2.03 1.98 2dyuA1 MET 315 HG2 0.32 -0.05 -0.03 -0.04 2.63 2.83 2dyuA1 MET 315 HG3 0.38 0.14 -0.06 -0.04 2.56 2.97 2dyuA1 MET 315 HE3 0.18 0.01 -0.00 -0.04 2.10 2.24 2dyuA1 LYS 316 H 0.08 0.07 0.18 -0.55 8.42 8.20 2dyuA1 LYS 316 HA 0.05 0.19 0.55 -0.75 4.32 4.36 2dyuA1 LYS 316 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 2dyuA1 LYS 316 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 2dyuA1 LYS 316 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 2dyuA1 LYS 316 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 2dyuA1 LYS 316 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2dyuA1 LYS 316 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2dyuA1 LYS 316 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2dyuA1 LYS 316 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 2dyuA1 ILE 317 H 0.08 0.09 -0.05 -0.55 8.25 7.82 2dyuA1 ILE 317 HA 0.05 0.14 1.04 -0.75 4.18 4.66 2dyuA1 ILE 317 HB 0.08 -0.01 0.16 -0.04 1.89 2.08 2dyuA1 ILE 317 HG12 0.03 0.06 -0.09 -0.04 1.49 1.44 2dyuA1 ILE 317 HG13 0.04 -0.13 -0.30 -0.04 1.21 0.78 2dyuA1 ILE 317 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 2dyuA1 ILE 317 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2dyuA1 LYS 318 H 0.06 0.11 0.09 -0.55 8.42 8.12 2dyuA1 LYS 318 HA 0.08 0.19 0.79 -0.75 4.32 4.63 2dyuA1 LYS 318 HB2 0.05 0.02 -0.07 -0.04 1.87 1.83 2dyuA1 LYS 318 HB3 0.05 0.02 0.12 -0.04 1.79 1.94 2dyuA1 LYS 318 HG2 0.09 0.04 -0.10 -0.04 1.46 1.45 2dyuA1 LYS 318 HG3 0.08 -0.10 -0.57 -0.04 1.46 0.83 2dyuA1 LYS 318 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 2dyuA1 LYS 318 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 2dyuA1 LYS 318 HE2 0.05 0.19 -0.09 -0.04 2.99 3.10 2dyuA1 LYS 318 HE3 0.04 -0.06 -0.09 -0.04 2.99 2.84 2dyuA1 ASP 319 H 0.06 0.08 0.19 -0.55 8.40 8.19 2dyuA1 ASP 319 HA 0.06 0.23 0.39 -0.75 4.63 4.56 2dyuA1 ASP 319 HB2 0.04 -0.05 0.18 -0.04 2.71 2.84 2dyuA1 ASP 319 HB3 0.04 0.23 0.07 -0.04 2.70 2.99 2dyuA1 GLY 320 H 0.09 0.29 0.05 -0.55 8.43 8.31 2dyuA1 GLY 320 HA2 0.24 0.17 0.63 -0.51 4.01 4.54 2dyuA1 GLY 320 HA3 0.33 0.16 0.31 -0.51 4.01 4.30 2dyuA1 SER 321 H 0.06 0.09 -0.38 -0.55 8.46 7.67 2dyuA1 SER 321 HA -0.00 0.26 0.26 -0.75 4.49 4.26 2dyuA1 SER 321 HB2 -0.02 0.04 0.04 -0.04 3.95 3.98 2dyuA1 SER 321 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2dyuA1 ILE 322 H 0.01 0.11 -0.27 -0.55 8.25 7.55 2dyuA1 ILE 322 HA -0.12 0.09 0.43 -0.75 4.18 3.83 2dyuA1 ILE 322 HB -0.06 -0.01 0.08 -0.04 1.89 1.86 2dyuA1 ILE 322 HG12 -0.34 0.02 -0.01 -0.04 1.49 1.11 2dyuA1 ILE 322 HG13 -0.15 0.01 0.08 -0.04 1.21 1.11 2dyuA1 ILE 322 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.62 2dyuA1 ILE 322 HD13 -0.11 -0.00 -0.01 -0.04 0.88 0.72 2dyuA1 TYR 323 H 0.03 0.35 -0.28 -0.55 8.29 7.84 2dyuA1 TYR 323 HA -0.19 0.16 0.81 -0.75 4.56 4.58 2dyuA1 TYR 323 HB2 -0.29 0.12 0.08 -0.04 3.06 2.93 2dyuA1 TYR 323 HB3 -0.56 0.00 0.15 -0.04 2.98 2.53 2dyuA1 TYR 323 HD2 -0.07 0.02 -0.10 -0.04 7.15 6.96 2dyuA1 TYR 323 HE2 -0.08 -0.04 -0.09 -0.04 6.85 6.61 2dyuA1 GLY 324 H -0.11 0.33 -0.40 -0.55 8.43 7.71 2dyuA1 GLY 324 HA2 -0.10 0.04 0.28 -0.51 4.01 3.72 2dyuA1 GLY 324 HA3 -0.14 0.04 0.43 -0.51 4.01 3.83 2dyuA1 TYR 325 H -0.16 0.24 -0.28 -0.55 8.29 7.54 2dyuA1 TYR 325 HA -0.29 0.10 0.49 -0.75 4.56 4.10 2dyuA1 TYR 325 HB2 -0.08 -0.19 -0.09 -0.04 3.06 2.66 2dyuA1 TYR 325 HB3 -0.40 0.11 -0.02 -0.04 2.98 2.62 2dyuA1 TYR 325 HD2 -0.01 -0.06 0.02 -0.04 7.15 7.07 2dyuA1 TYR 325 HE2 0.09 0.06 -0.01 -0.04 6.85 6.95 2dyuA1 PRO 326 HA -0.11 0.08 0.56 -0.51 4.44 4.47 2dyuA1 PRO 326 HB2 -0.12 -0.06 -0.00 -0.04 2.28 2.06 2dyuA1 PRO 326 HB3 -0.12 0.05 0.11 -0.04 2.02 2.01 2dyuA1 PRO 326 HG2 -0.86 0.08 0.00 -0.04 2.03 1.21 2dyuA1 PRO 326 HG3 -0.30 0.03 0.06 -0.04 2.03 1.78 2dyuA1 PRO 326 HD2 -1.43 0.09 0.18 -0.04 3.68 2.48 2dyuA1 PRO 326 HD3 -0.37 0.19 0.19 -0.04 3.65 3.62 2dyuA1 THR 327 H -0.04 0.13 0.15 -0.55 8.28 7.98 2dyuA1 THR 327 HA -0.00 0.20 0.75 -0.75 4.39 4.58 2dyuA1 THR 327 HB 0.01 0.03 0.14 -0.04 4.32 4.46 2dyuA1 THR 327 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 2dyuA1 THR 328 H 0.00 0.08 -0.05 -0.55 8.28 7.76 2dyuA1 THR 328 HA 0.02 0.22 0.65 -0.75 4.39 4.54 2dyuA1 THR 328 HB 0.02 0.03 0.10 -0.04 4.32 4.44 2dyuA1 THR 328 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 2dyuA1 GLY 329 H 0.07 0.01 -0.17 -0.55 8.43 7.79 2dyuA1 GLY 329 HA2 0.12 0.06 0.24 -0.51 4.01 3.92 2dyuA1 GLY 329 HA3 0.08 0.17 0.74 -0.51 4.01 4.48 2dyuA1 GLY 330 H 0.10 0.09 0.15 -0.55 8.43 8.23 2dyuA1 GLY 330 HA2 0.04 0.25 0.40 -0.51 4.01 4.19 2dyuA1 GLY 330 HA3 0.07 0.08 0.47 -0.51 4.01 4.12 2dyuA1 ARG 331 H 0.01 0.10 0.03 -0.55 8.46 8.05 2dyuA1 ARG 331 HA -0.16 0.04 0.39 -0.75 4.34 3.86 2dyuA1 ARG 331 HB2 -0.07 0.05 -0.21 -0.04 1.90 1.62 2dyuA1 ARG 331 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.82 2dyuA1 ARG 331 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 2dyuA1 ARG 331 HG3 -0.03 -0.12 -0.33 -0.04 1.67 1.15 2dyuA1 ARG 331 HD2 -0.17 -0.00 -0.02 -0.04 3.22 2.99 2dyuA1 ARG 331 HD3 -0.12 0.22 -0.25 -0.04 3.22 3.02 2dyuA1 PHE 332 H -0.47 0.25 0.16 -0.55 8.34 7.73 2dyuA1 PHE 332 HA 0.01 0.09 0.57 -0.75 4.62 4.54 2dyuA1 PHE 332 HB2 0.03 -0.09 0.14 -0.04 3.15 3.19 2dyuA1 PHE 332 HB3 0.01 0.11 -0.09 -0.04 3.06 3.04 2dyuA1 PHE 332 HD2 0.01 0.04 -0.26 -0.04 7.28 7.04 2dyuA1 PHE 332 HE2 -0.24 -0.01 -0.06 -0.04 7.38 7.03 2dyuA1 PHE 332 HZ -0.42 0.01 -0.02 -0.04 7.32 6.85 2dyuA1 GLY 333 H 0.23 0.14 0.11 -0.55 8.43 8.36 2dyuA1 GLY 333 HA2 0.18 0.04 0.26 -0.51 4.01 3.98 2dyuA1 GLY 333 HA3 0.17 0.14 0.28 -0.51 4.01 4.09 2dyuA1 LYS 334 H 0.07 0.03 -0.42 -0.55 8.42 7.55 2dyuA1 LYS 334 HA 0.05 0.22 0.19 -0.75 4.32 4.03 2dyuA1 LYS 334 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 2dyuA1 LYS 334 HB3 0.02 0.11 -0.07 -0.04 1.79 1.81 2dyuA1 LYS 334 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.43 2dyuA1 LYS 334 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 2dyuA1 LYS 334 HD2 0.08 -0.24 -0.06 -0.04 1.69 1.43 2dyuA1 LYS 334 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 2dyuA1 LYS 334 HE2 0.02 0.04 -0.29 -0.04 2.99 2.72 2dyuA1 LYS 334 HE3 0.08 0.16 -0.31 -0.04 2.99 2.88