============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 2 0.840 8.422 -6.953 3.618 -99.200 -91.000 TYR 11 0.840 -7.702 6.659 17.268 -99.200 -91.000 TYR 12 0.840 -6.017 1.246 13.315 -99.200 -91.000 PHE 22 1.000 -24.788 13.341 -1.836 -99.200 -91.000 TYR 26 0.840 -21.206 15.622 2.152 -99.200 -91.000 TRP 30 1.040 -20.900 22.176 -9.620 -99.200 -91.000 TRP6 30 1.020 -19.941 21.325 -11.596 -99.200 -91.000 HIS 34 0.900 -23.371 14.939 -16.311 -99.200 -91.000 TRP 45 1.040 -21.837 11.062 -15.262 -99.200 -91.000 TRP6 45 1.020 -23.468 10.219 -13.773 -99.200 -91.000 PHE 54 1.000 -19.770 15.577 -2.859 -99.200 -91.000 TYR 60 0.840 -20.041 20.342 9.329 -99.200 -91.000 TYR 64 0.840 -11.929 11.742 10.035 -99.200 -91.000 PHE 65 1.000 -15.209 18.719 8.418 -99.200 -91.000 TYR 75 0.840 -5.651 10.799 -21.732 -99.200 -91.000 PHE 83 1.000 -14.314 14.963 1.469 -99.200 -91.000 TYR 84 0.840 -13.839 21.852 -2.959 -99.200 -91.000 TYR 91 0.840 -16.354 34.512 5.290 -99.200 -91.000 HIS 95 0.900 -11.745 30.962 -1.690 -99.200 -91.000 PHE 102 1.000 -8.054 11.469 -4.478 -99.200 -91.000 TYR 111 0.840 -5.955 8.860 -10.661 -99.200 -91.000 PHE 118 1.000 -5.303 27.697 -2.407 -99.200 -91.000 TYR 125 0.840 -5.994 39.258 -9.664 -99.200 -91.000 HIS 135 0.900 3.318 9.973 -7.968 -99.200 -91.000 TRP 137 1.040 -0.014 3.456 1.032 -99.200 -91.000 TRP6 137 1.020 -0.090 5.762 1.552 -99.200 -91.000 PHE 138 1.000 -4.086 3.779 -1.759 -99.200 -91.000 TYR 144 0.840 -16.045 2.842 -3.312 -99.200 -91.000 HIS 145 0.900 -7.250 2.263 -1.078 -99.200 -91.000 TYR 147 0.840 -8.279 8.801 -0.696 -99.200 -91.000 TYR 150 0.840 -8.504 16.524 13.755 -99.200 -91.000 TRP 151 1.040 -10.225 23.900 9.946 -99.200 -91.000 TRP6 151 1.020 -12.470 24.649 9.861 -99.200 -91.000 PHE 158 1.000 -4.423 18.383 4.015 -99.200 -91.000 PHE 159 1.000 -5.729 11.582 9.921 -99.200 -91.000 TYR 168 0.840 -0.890 25.114 6.935 -99.200 -91.000 PHE 176 1.000 -5.029 26.452 11.360 -99.200 -91.000 TRP 182 1.040 -20.783 26.542 3.601 -99.200 -91.000 TRP6 182 1.020 -23.001 25.993 4.203 -99.200 -91.000 TYR 184 0.840 -18.351 23.717 -1.109 -99.200 -91.000 TRP 188 1.040 -12.552 20.621 -10.829 -99.200 -91.000 TRP6 188 1.020 -11.137 22.349 -11.592 -99.200 -91.000 TRP 193 1.040 -4.814 23.589 -12.721 -99.200 -91.000 TRP6 193 1.020 -4.598 22.294 -10.760 -99.200 -91.000 TYR 200 0.840 1.138 13.712 -20.952 -99.200 -91.000 TYR 204 0.840 -14.224 16.260 -22.034 -99.200 -91.000 TYR 206 0.840 -9.076 7.712 -23.936 -99.200 -91.000 PHE 209 1.000 -12.728 11.687 -18.741 -99.200 -91.000 TYR 213 0.840 -16.452 11.803 -4.158 -99.200 -91.000 PHE 216 1.000 -20.406 10.582 1.196 -99.200 -91.000 TYR 237 0.840 -3.720 8.140 26.102 -99.200 -91.000 TRP 250 1.040 7.140 3.856 5.038 -99.200 -91.000 TRP6 250 1.020 5.439 3.617 3.427 -99.200 -91.000 TYR 255 0.840 4.839 5.591 -1.406 -99.200 -91.000 TYR 258 0.840 5.731 21.665 -5.442 -99.200 -91.000 TYR 260 0.840 3.806 25.321 1.167 -99.200 -91.000 HIS 268 0.900 10.657 28.798 -0.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwaA1 ALA -2 HA 0.09 -0.06 0.21 -0.75 4.34 3.82 2uwaA1 ALA -2 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.38 2uwaA1 TYR -1 H -0.14 0.21 0.10 -0.55 8.29 7.90 2uwaA1 TYR -1 HA 0.03 0.12 0.72 -0.75 4.56 4.67 2uwaA1 TYR -1 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 2uwaA1 TYR -1 HB3 0.03 0.01 -0.11 -0.04 2.98 2.86 2uwaA1 TYR -1 HD2 0.03 0.12 -0.09 -0.04 7.15 7.17 2uwaA1 TYR -1 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 2uwaA1 VAL 0 H 0.16 0.03 0.02 -0.55 8.24 7.91 2uwaA1 VAL 0 HA 0.03 0.25 0.46 -0.75 4.13 4.12 2uwaA1 VAL 0 HB 0.10 -0.07 0.15 -0.04 2.12 2.26 2uwaA1 VAL 0 HG13 0.10 0.01 0.03 -0.04 0.97 1.06 2uwaA1 VAL 0 HG23 0.07 -0.01 0.00 -0.04 0.95 0.97 2uwaA1 GLN 1 HA 0.06 0.07 0.40 -0.75 4.36 4.13 2uwaA1 GLN 1 HB2 0.09 -0.03 0.20 -0.04 2.15 2.37 2uwaA1 GLN 1 HB3 0.18 0.02 0.05 -0.04 2.02 2.23 2uwaA1 GLN 1 HG2 -0.59 -0.01 0.11 -0.04 2.40 1.87 2uwaA1 GLN 1 HG3 -0.44 0.15 0.10 -0.04 2.39 2.16 2uwaA1 GLN 1 HE21 -0.08 -0.03 0.03 -0.04 6.97 6.85 2uwaA1 GLN 1 HE22 -0.48 -0.02 0.05 -0.04 7.69 7.20 2uwaA1 GLY 2 H 0.00 0.19 -0.11 -0.55 8.43 7.97 2uwaA1 GLY 2 HA2 0.07 0.18 0.74 -0.51 4.01 4.50 2uwaA1 GLY 2 HA3 -0.06 -0.02 0.23 -0.51 4.01 3.65 2uwaA1 PRO 3 HA -2.78 0.11 0.46 -0.51 4.44 1.72 2uwaA1 PRO 3 HB2 -0.56 0.15 0.02 -0.04 2.28 1.84 2uwaA1 PRO 3 HB3 -0.94 0.02 0.11 -0.04 2.02 1.18 2uwaA1 PRO 3 HG2 -0.38 0.01 0.02 -0.04 2.03 1.64 2uwaA1 PRO 3 HG3 -1.09 0.01 0.06 -0.04 2.03 0.97 2uwaA1 PRO 3 HD2 -0.39 0.05 0.18 -0.04 3.68 3.47 2uwaA1 PRO 3 HD3 -1.41 0.12 0.15 -0.04 3.65 2.47 2uwaA1 PRO 4 HA -0.24 0.05 0.56 -0.51 4.44 4.30 2uwaA1 PRO 4 HB2 -0.12 0.06 -0.03 -0.04 2.28 2.15 2uwaA1 PRO 4 HB3 -0.18 0.01 0.10 -0.04 2.02 1.90 2uwaA1 PRO 4 HG2 -0.16 -0.01 -0.06 -0.04 2.03 1.77 2uwaA1 PRO 4 HG3 -0.14 0.03 -0.04 -0.04 2.03 1.85 2uwaA1 PRO 4 HD2 -0.76 0.08 0.26 -0.04 3.68 3.23 2uwaA1 PRO 4 HD3 -1.16 0.16 0.17 -0.04 3.65 2.78 2uwaA1 SER 5 H -0.07 0.05 0.14 -0.55 8.46 8.03 2uwaA1 SER 5 HA 0.02 0.16 0.38 -0.75 4.49 4.29 2uwaA1 SER 5 HB2 0.04 0.06 0.12 -0.04 3.95 4.12 2uwaA1 SER 5 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 2uwaA1 PRO 6 HA 0.01 0.15 0.38 -0.51 4.44 4.48 2uwaA1 PRO 6 HB2 0.05 -0.01 0.16 -0.04 2.28 2.44 2uwaA1 PRO 6 HB3 0.08 0.06 0.21 -0.04 2.02 2.33 2uwaA1 PRO 6 HG2 0.03 0.01 0.06 -0.04 2.03 2.10 2uwaA1 PRO 6 HG3 0.15 0.16 -0.05 -0.04 2.03 2.25 2uwaA1 PRO 6 HD2 0.21 -0.02 0.19 -0.04 3.68 4.02 2uwaA1 PRO 6 HD3 0.06 0.29 0.17 -0.04 3.65 4.13 2uwaA1 GLY 7 H -0.00 0.10 -0.27 -0.55 8.43 7.71 2uwaA1 GLY 7 HA2 -0.01 0.01 0.21 -0.51 4.01 3.70 2uwaA1 GLY 7 HA3 -0.03 0.04 0.19 -0.51 4.01 3.70 2uwaA1 TYR 8 H -0.51 0.31 -0.46 -0.55 8.29 7.08 2uwaA1 TYR 8 HA -0.57 0.07 0.49 -0.75 4.56 3.81 2uwaA1 TYR 8 HB2 -0.20 0.06 -0.07 -0.04 3.06 2.81 2uwaA1 TYR 8 HB3 -0.20 0.05 -0.05 -0.04 2.98 2.74 2uwaA1 TYR 8 HD2 -0.15 0.13 -0.12 -0.04 7.15 6.97 2uwaA1 TYR 8 HE2 -0.14 0.06 -0.36 -0.04 6.85 6.37 2uwaA1 TYR 9 H -1.07 0.18 -0.09 -0.55 8.29 6.75 2uwaA1 TYR 9 HA -0.26 0.26 0.82 -0.75 4.56 4.63 2uwaA1 TYR 9 HB2 -0.25 -0.01 0.09 -0.04 3.06 2.85 2uwaA1 TYR 9 HB3 -0.17 -0.00 -0.01 -0.04 2.98 2.76 2uwaA1 TYR 9 HD2 -0.10 0.07 -0.12 -0.04 7.15 6.95 2uwaA1 TYR 9 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 2uwaA1 PRO 10 HA -0.45 0.11 0.25 -0.51 4.44 3.84 2uwaA1 PRO 10 HB2 -0.56 -0.05 -0.08 -0.04 2.28 1.54 2uwaA1 PRO 10 HB3 -0.39 0.20 0.01 -0.04 2.02 1.79 2uwaA1 PRO 10 HG2 -0.64 0.02 -0.01 -0.04 2.03 1.36 2uwaA1 PRO 10 HG3 -0.08 0.17 -0.03 -0.04 2.03 2.05 2uwaA1 PRO 10 HD2 -0.22 0.12 0.17 -0.04 3.68 3.71 2uwaA1 PRO 10 HD3 -0.33 0.21 -0.34 -0.04 3.65 3.15 2uwaA1 SER 11 H -0.22 0.10 -0.29 -0.55 8.46 7.50 2uwaA1 SER 11 HA -0.26 0.08 0.23 -0.75 4.49 3.78 2uwaA1 SER 11 HB2 0.01 0.07 -0.06 -0.04 3.95 3.93 2uwaA1 SER 11 HB3 0.04 -0.06 -0.05 -0.04 3.93 3.82 2uwaA1 SER 12 H -0.14 0.23 -0.38 -0.55 8.46 7.62 2uwaA1 SER 12 HA -0.08 0.08 0.36 -0.75 4.49 4.09 2uwaA1 SER 12 HB2 -0.08 -0.02 0.05 -0.04 3.95 3.86 2uwaA1 SER 12 HB3 -0.08 -0.08 0.03 -0.04 3.93 3.75 2uwaA1 GLN 13 H -0.19 0.40 -0.39 -0.55 8.47 7.73 2uwaA1 GLN 13 HA -0.07 0.13 0.64 -0.75 4.36 4.30 2uwaA1 GLN 13 HB2 -0.14 0.12 0.04 -0.04 2.15 2.13 2uwaA1 GLN 13 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.99 2uwaA1 GLN 13 HG2 -0.20 0.02 -0.15 -0.04 2.40 2.04 2uwaA1 GLN 13 HG3 0.01 -0.05 -0.09 -0.04 2.39 2.22 2uwaA1 GLN 13 HE21 -0.02 -0.00 -0.11 -0.04 6.97 6.80 2uwaA1 GLN 13 HE22 -0.06 -0.05 -0.21 -0.04 7.69 7.33 2uwaA1 ILE 14 H -0.11 0.38 -0.41 -0.55 8.25 7.56 2uwaA1 ILE 14 HA -0.06 0.08 0.81 -0.75 4.18 4.26 2uwaA1 ILE 14 HB -0.14 0.07 0.01 -0.04 1.89 1.79 2uwaA1 ILE 14 HG12 -0.14 -0.03 -0.09 -0.04 1.49 1.19 2uwaA1 ILE 14 HG13 -0.24 0.06 -0.29 -0.04 1.21 0.69 2uwaA1 ILE 14 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2uwaA1 ILE 14 HD13 -0.63 -0.04 -0.16 -0.04 0.88 0.01 2uwaA1 THR 15 H -0.01 0.09 0.09 -0.55 8.28 7.90 2uwaA1 THR 15 HA -0.00 0.02 0.36 -0.75 4.39 4.02 2uwaA1 THR 15 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 2uwaA1 THR 15 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 2uwaA1 SER 16 H 0.01 0.07 0.18 -0.55 8.46 8.17 2uwaA1 SER 16 HA 0.08 0.28 0.54 -0.75 4.49 4.63 2uwaA1 SER 16 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 2uwaA1 SER 16 HB3 0.03 -0.10 0.00 -0.04 3.93 3.82 2uwaA1 LEU 17 H 0.19 0.75 0.26 -0.55 8.37 9.03 2uwaA1 LEU 17 HA 0.11 0.14 0.93 -0.75 4.35 4.77 2uwaA1 LEU 17 HB2 0.23 -0.04 -0.12 -0.04 1.64 1.66 2uwaA1 LEU 17 HB3 0.11 -0.05 0.03 -0.04 1.64 1.69 2uwaA1 LEU 17 HG 0.16 0.21 -0.07 -0.04 1.64 1.90 2uwaA1 LEU 17 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2uwaA1 LEU 17 HD23 0.07 -0.01 -0.36 -0.04 0.89 0.55 2uwaA1 GLY 18 H 0.12 0.13 0.15 -0.55 8.43 8.28 2uwaA1 GLY 18 HA2 0.26 0.21 0.81 -0.51 4.01 4.78 2uwaA1 GLY 18 HA3 0.14 -0.03 0.38 -0.51 4.01 3.99 2uwaA1 PHE 19 H 0.36 0.64 0.30 -0.55 8.34 9.09 2uwaA1 PHE 19 HA -0.64 0.08 0.32 -0.75 4.62 3.62 2uwaA1 PHE 19 HB2 -0.05 0.13 0.05 -0.04 3.15 3.24 2uwaA1 PHE 19 HB3 -0.04 -0.12 0.02 -0.04 3.06 2.88 2uwaA1 PHE 19 HD2 -0.50 -0.00 -0.18 -0.04 7.28 6.55 2uwaA1 PHE 19 HE2 -0.67 -0.01 -0.22 -0.04 7.38 6.44 2uwaA1 PHE 19 HZ -0.08 -0.01 -0.53 -0.04 7.32 6.66 2uwaA1 ASP 20 H 0.16 0.02 -0.21 -0.55 8.40 7.82 2uwaA1 ASP 20 HA -0.07 0.27 0.32 -0.75 4.63 4.39 2uwaA1 ASP 20 HB2 0.08 -0.06 0.02 -0.04 2.71 2.70 2uwaA1 ASP 20 HB3 0.04 0.07 0.05 -0.04 2.70 2.83 2uwaA1 GLN 21 H -0.00 0.26 -0.40 -0.55 8.47 7.77 2uwaA1 GLN 21 HA -0.02 0.10 0.58 -0.75 4.36 4.28 2uwaA1 GLN 21 HB2 0.03 0.10 0.05 -0.04 2.15 2.30 2uwaA1 GLN 21 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2uwaA1 GLN 21 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 2uwaA1 GLN 21 HG3 0.05 -0.14 0.03 -0.04 2.39 2.28 2uwaA1 GLN 21 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 2uwaA1 GLN 21 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 2uwaA1 GLY 22 H -0.18 0.34 -0.19 -0.55 8.43 7.86 2uwaA1 GLY 22 HA2 -0.18 0.15 0.91 -0.51 4.01 4.38 2uwaA1 GLY 22 HA3 -0.29 -0.02 0.21 -0.51 4.01 3.39 2uwaA1 TYR 23 H -0.41 0.47 0.24 -0.55 8.29 8.04 2uwaA1 TYR 23 HA -0.23 0.13 1.00 -0.75 4.56 4.70 2uwaA1 TYR 23 HB2 -1.97 -0.01 -0.08 -0.04 3.06 0.96 2uwaA1 TYR 23 HB3 -0.53 0.03 -0.11 -0.04 2.98 2.33 2uwaA1 TYR 23 HD2 -0.33 0.02 -0.37 -0.04 7.15 6.43 2uwaA1 TYR 23 HE2 0.06 -0.02 -0.21 -0.04 6.85 6.64 2uwaA1 THR 24 H 0.01 0.68 0.28 -0.55 8.28 8.70 2uwaA1 THR 24 HA 0.11 0.08 0.49 -0.75 4.39 4.32 2uwaA1 THR 24 HB 0.06 -0.04 0.14 -0.04 4.32 4.44 2uwaA1 THR 24 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 2uwaA1 ASN 25 H 0.19 0.10 0.09 -0.55 8.53 8.37 2uwaA1 ASN 25 HA 0.18 0.04 0.62 -0.75 4.76 4.85 2uwaA1 ASN 25 HB2 0.03 0.00 0.07 -0.04 2.88 2.95 2uwaA1 ASN 25 HB3 0.04 -0.01 0.03 -0.04 2.79 2.81 2uwaA1 ASN 25 HD21 -0.23 0.26 -0.28 -0.04 7.03 6.74 2uwaA1 ASN 25 HD22 -0.11 -0.05 -0.07 -0.04 7.74 7.47 2uwaA1 LEU 26 H 0.04 0.60 0.54 -0.55 8.37 9.01 2uwaA1 LEU 26 HA 0.08 0.17 0.84 -0.75 4.35 4.69 2uwaA1 LEU 26 HB2 0.13 -0.03 -0.18 -0.04 1.64 1.52 2uwaA1 LEU 26 HB3 0.19 -0.01 -0.21 -0.04 1.64 1.58 2uwaA1 LEU 26 HG 0.29 -0.02 -0.25 -0.04 1.64 1.62 2uwaA1 LEU 26 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2uwaA1 LEU 26 HD23 0.28 -0.01 -0.16 -0.04 0.89 0.95 2uwaA1 TRP 27 H -0.18 0.49 0.32 -0.55 7.97 8.05 2uwaA1 TRP 27 HA -0.03 0.15 0.61 -0.75 4.62 4.60 2uwaA1 TRP 27 HB2 -0.05 -0.04 0.09 -0.04 3.23 3.19 2uwaA1 TRP 27 HB3 -0.05 0.12 -0.14 -0.04 3.23 3.12 2uwaA1 TRP 27 HD1 -0.04 0.00 -0.20 -0.04 7.22 6.94 2uwaA1 TRP 27 HE1 -0.06 0.02 -0.14 -0.04 10.20 9.98 2uwaA1 TRP 27 HE3 -0.06 0.01 -0.21 -0.04 7.59 7.29 2uwaA1 TRP 27 HZ2 0.01 0.02 -0.17 -0.04 7.44 7.26 2uwaA1 TRP 27 HZ3 -0.01 -0.12 -0.10 -0.04 7.13 6.85 2uwaA1 TRP 27 HH2 0.13 -0.00 0.05 -0.04 7.19 7.32 2uwaA1 GLY 28 H 0.24 0.14 0.15 -0.55 8.43 8.42 2uwaA1 GLY 28 HA2 -0.04 0.02 0.39 -0.51 4.01 3.87 2uwaA1 GLY 28 HA3 -0.23 0.29 0.63 -0.51 4.01 4.19 2uwaA1 PRO 29 HA -0.11 0.09 0.20 -0.51 4.44 4.12 2uwaA1 PRO 29 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.26 2uwaA1 PRO 29 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 2uwaA1 PRO 29 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 2uwaA1 PRO 29 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 2uwaA1 PRO 29 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2uwaA1 PRO 29 HD3 0.03 0.10 0.02 -0.04 3.65 3.76 2uwaA1 GLN 30 H -0.05 0.07 -0.22 -0.55 8.47 7.73 2uwaA1 GLN 30 HA 0.00 0.15 0.57 -0.75 4.36 4.34 2uwaA1 GLN 30 HB2 0.12 -0.00 -0.05 -0.04 2.15 2.18 2uwaA1 GLN 30 HB3 0.14 0.03 0.10 -0.04 2.02 2.24 2uwaA1 GLN 30 HG2 0.05 0.03 0.02 -0.04 2.40 2.47 2uwaA1 GLN 30 HG3 0.02 -0.07 0.02 -0.04 2.39 2.32 2uwaA1 GLN 30 HE21 0.06 -0.00 -0.00 -0.04 6.97 6.98 2uwaA1 GLN 30 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2uwaA1 HIS 31 H -0.22 0.43 -0.33 -0.55 8.41 7.74 2uwaA1 HIS 31 HA -1.93 0.14 0.78 -0.75 4.63 2.86 2uwaA1 HIS 31 HB2 -0.55 0.18 0.15 -0.04 3.26 3.01 2uwaA1 HIS 31 HB3 -1.05 0.01 0.25 -0.04 3.20 2.37 2uwaA1 HIS 31 HD2 -0.12 0.25 0.04 -0.04 6.97 7.10 2uwaA1 HIS 31 HE1 0.10 -0.04 -0.11 -0.04 7.75 7.66 2uwaA1 GLN 32 H -0.39 0.35 -0.35 -0.55 8.47 7.54 2uwaA1 GLN 32 HA -0.27 0.27 0.93 -0.75 4.36 4.54 2uwaA1 GLN 32 HB2 -0.25 -0.03 -0.02 -0.04 2.15 1.80 2uwaA1 GLN 32 HB3 -0.22 0.06 0.06 -0.04 2.02 1.88 2uwaA1 GLN 32 HG2 -0.19 -0.02 -0.33 -0.04 2.40 1.81 2uwaA1 GLN 32 HG3 -0.35 0.01 -0.14 -0.04 2.39 1.87 2uwaA1 GLN 32 HE21 0.10 -0.11 -0.13 -0.04 6.97 6.78 2uwaA1 GLN 32 HE22 -0.22 -0.00 -0.14 -0.04 7.69 7.29 2uwaA1 ARG 33 H 0.05 0.69 0.35 -0.55 8.46 9.00 2uwaA1 ARG 33 HA 0.00 0.10 0.52 -0.75 4.34 4.21 2uwaA1 ARG 33 HB2 0.09 -0.02 0.05 -0.04 1.90 1.98 2uwaA1 ARG 33 HB3 0.24 0.10 -0.03 -0.04 1.80 2.07 2uwaA1 ARG 33 HG2 0.39 0.09 0.01 -0.04 1.67 2.12 2uwaA1 ARG 33 HG3 0.12 -0.06 -0.16 -0.04 1.67 1.54 2uwaA1 ARG 33 HD2 0.15 0.03 -0.09 -0.04 3.22 3.27 2uwaA1 ARG 33 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.11 2uwaA1 VAL 34 H -0.01 0.23 0.15 -0.55 8.24 8.06 2uwaA1 VAL 34 HA -0.04 0.40 0.93 -0.75 4.13 4.67 2uwaA1 VAL 34 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2uwaA1 VAL 34 HG13 0.08 -0.05 -0.23 -0.04 0.97 0.73 2uwaA1 VAL 34 HG23 -0.31 0.01 -0.23 -0.04 0.95 0.38 2uwaA1 ASP 35 H 0.03 0.79 0.18 -0.55 8.40 8.86 2uwaA1 ASP 35 HA 0.03 0.12 0.88 -0.75 4.63 4.91 2uwaA1 ASP 35 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 2uwaA1 ASP 35 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 2uwaA1 GLN 36 H 0.03 0.21 0.09 -0.55 8.47 8.26 2uwaA1 GLN 36 HA 0.04 0.04 0.35 -0.75 4.36 4.04 2uwaA1 GLN 36 HB2 0.02 0.15 0.04 -0.04 2.15 2.31 2uwaA1 GLN 36 HB3 0.02 0.02 0.22 -0.04 2.02 2.24 2uwaA1 GLN 36 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 2uwaA1 GLN 36 HG3 0.02 -0.05 -0.08 -0.04 2.39 2.23 2uwaA1 GLN 36 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2uwaA1 GLN 36 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2uwaA1 GLY 37 H 0.07 0.08 -0.24 -0.55 8.43 7.80 2uwaA1 GLY 37 HA2 0.15 -0.15 0.36 -0.51 4.01 3.86 2uwaA1 GLY 37 HA3 0.12 0.16 0.53 -0.51 4.01 4.31 2uwaA1 SER 38 H 0.07 0.53 -0.48 -0.55 8.46 8.03 2uwaA1 SER 38 HA 0.13 0.12 0.90 -0.75 4.49 4.88 2uwaA1 SER 38 HB2 0.04 0.09 0.13 -0.04 3.95 4.16 2uwaA1 SER 38 HB3 0.04 0.06 -0.02 -0.04 3.93 3.97 2uwaA1 LEU 39 H 0.17 0.81 0.47 -0.55 8.37 9.27 2uwaA1 LEU 39 HA -0.09 0.19 0.75 -0.75 4.35 4.45 2uwaA1 LEU 39 HB2 0.11 -0.07 0.09 -0.04 1.64 1.73 2uwaA1 LEU 39 HB3 0.16 -0.02 0.22 -0.04 1.64 1.95 2uwaA1 LEU 39 HG -1.10 -0.07 -0.11 -0.04 1.64 0.32 2uwaA1 LEU 39 HD13 -0.53 -0.01 -0.18 -0.04 0.93 0.18 2uwaA1 LEU 39 HD23 -0.47 0.01 -0.15 -0.04 0.89 0.24 2uwaA1 THR 40 H 0.04 0.73 0.42 -0.55 8.28 8.92 2uwaA1 THR 40 HA 0.21 0.26 0.94 -0.75 4.39 5.04 2uwaA1 THR 40 HB 0.23 -0.06 0.12 -0.04 4.32 4.57 2uwaA1 THR 40 HG23 0.20 0.01 -0.13 -0.04 1.22 1.25 2uwaA1 ILE 41 H 0.30 0.73 0.35 -0.55 8.25 9.08 2uwaA1 ILE 41 HA 0.00 0.39 1.02 -0.75 4.18 4.85 2uwaA1 ILE 41 HB -0.04 0.04 0.08 -0.04 1.89 1.93 2uwaA1 ILE 41 HG12 0.38 0.04 -0.06 -0.04 1.49 1.81 2uwaA1 ILE 41 HG13 0.30 -0.05 -0.12 -0.04 1.21 1.29 2uwaA1 ILE 41 HG23 -0.07 -0.04 -0.20 -0.04 0.93 0.58 2uwaA1 ILE 41 HD13 0.27 -0.01 -0.26 -0.04 0.88 0.84 2uwaA1 TRP 42 H -0.30 0.56 0.30 -0.55 7.97 7.98 2uwaA1 TRP 42 HA 0.14 0.23 0.89 -0.75 4.62 5.12 2uwaA1 TRP 42 HB2 0.05 -0.04 -0.11 -0.04 3.23 3.08 2uwaA1 TRP 42 HB3 0.03 0.02 -0.33 -0.04 3.23 2.91 2uwaA1 TRP 42 HD1 -0.17 -0.05 -0.34 -0.04 7.22 6.62 2uwaA1 TRP 42 HE1 -0.63 -0.04 -0.09 -0.04 10.20 9.40 2uwaA1 TRP 42 HE3 -0.00 -0.10 -0.59 -0.04 7.59 6.86 2uwaA1 TRP 42 HZ2 -0.13 0.05 0.01 -0.04 7.44 7.33 2uwaA1 TRP 42 HZ3 -0.03 0.01 -0.32 -0.04 7.13 6.74 2uwaA1 TRP 42 HH2 -0.04 0.02 -0.21 -0.04 7.19 6.92 2uwaA1 LEU 43 H 0.45 0.59 0.36 -0.55 8.37 9.22 2uwaA1 LEU 43 HA 0.40 0.35 1.13 -0.75 4.35 5.47 2uwaA1 LEU 43 HB2 0.34 0.00 -0.04 -0.04 1.64 1.90 2uwaA1 LEU 43 HB3 0.46 0.00 0.15 -0.04 1.64 2.21 2uwaA1 LEU 43 HG 0.62 -0.01 -0.30 -0.04 1.64 1.92 2uwaA1 LEU 43 HD13 0.39 0.03 -0.12 -0.04 0.93 1.19 2uwaA1 LEU 43 HD23 0.13 -0.03 -0.27 -0.04 0.89 0.68 2uwaA1 ASP 44 H 0.47 0.64 0.31 -0.55 8.40 9.27 2uwaA1 ASP 44 HA 0.54 0.12 0.31 -0.75 4.63 4.84 2uwaA1 ASP 44 HB2 0.24 -0.05 0.23 -0.04 2.71 3.09 2uwaA1 ASP 44 HB3 0.29 0.11 0.11 -0.04 2.70 3.17 2uwaA1 SER 45 H 0.14 0.21 0.14 -0.55 8.46 8.40 2uwaA1 SER 45 HA -0.68 0.09 0.26 -0.75 4.49 3.40 2uwaA1 SER 45 HB2 -0.27 0.04 0.10 -0.04 3.95 3.77 2uwaA1 SER 45 HB3 -0.34 -0.02 0.11 -0.04 3.93 3.63 2uwaA1 THR 46 H 0.14 -0.03 -0.37 -0.55 8.28 7.48 2uwaA1 THR 46 HA 0.03 0.16 0.72 -0.75 4.39 4.54 2uwaA1 THR 46 HB 0.07 0.02 0.05 -0.04 4.32 4.41 2uwaA1 THR 46 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.24 2uwaA1 SER 47 H 0.19 0.15 0.00 -0.55 8.46 8.26 2uwaA1 SER 47 HA 0.12 0.03 0.53 -0.75 4.49 4.42 2uwaA1 SER 47 HB2 -0.10 0.14 -0.09 -0.04 3.95 3.87 2uwaA1 SER 47 HB3 -0.71 -0.07 -0.08 -0.04 3.93 3.03 2uwaA1 GLY 48 H 0.46 0.05 0.18 -0.55 8.43 8.57 2uwaA1 GLY 48 HA2 0.23 0.15 0.97 -0.51 4.01 4.85 2uwaA1 GLY 48 HA3 0.45 0.08 0.58 -0.51 4.01 4.61 2uwaA1 SER 49 H -0.32 0.41 0.37 -0.55 8.46 8.38 2uwaA1 SER 49 HA -1.44 0.13 0.54 -0.75 4.49 2.97 2uwaA1 SER 49 HB2 -0.41 0.13 -0.07 -0.04 3.95 3.56 2uwaA1 SER 49 HB3 -0.32 -0.13 0.02 -0.04 3.93 3.46 2uwaA1 GLY 50 H -1.10 0.59 0.35 -0.55 8.43 7.74 2uwaA1 GLY 50 HA2 -0.25 0.23 0.87 -0.51 4.01 4.35 2uwaA1 GLY 50 HA3 -0.42 -0.01 0.42 -0.51 4.01 3.49 2uwaA1 PHE 51 H -0.40 0.64 0.43 -0.55 8.34 8.46 2uwaA1 PHE 51 HA 0.03 0.02 1.04 -0.75 4.62 4.95 2uwaA1 PHE 51 HB2 0.24 0.13 -0.03 -0.04 3.15 3.45 2uwaA1 PHE 51 HB3 0.06 -0.04 -0.16 -0.04 3.06 2.89 2uwaA1 PHE 51 HD2 -0.15 0.02 -0.29 -0.04 7.28 6.82 2uwaA1 PHE 51 HE2 -0.69 0.03 -0.23 -0.04 7.38 6.45 2uwaA1 PHE 51 HZ -0.17 0.07 -0.11 -0.04 7.32 7.07 2uwaA1 LYS 52 H 0.25 0.66 0.31 -0.55 8.42 9.08 2uwaA1 LYS 52 HA -0.25 0.28 1.05 -0.75 4.32 4.66 2uwaA1 LYS 52 HB2 -0.05 -0.06 -0.15 -0.04 1.87 1.57 2uwaA1 LYS 52 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.66 2uwaA1 LYS 52 HG2 -0.27 0.35 -0.14 -0.04 1.46 1.36 2uwaA1 LYS 52 HG3 -0.88 -0.06 0.05 -0.04 1.46 0.53 2uwaA1 LYS 52 HD2 -0.21 -0.08 -0.07 -0.04 1.69 1.28 2uwaA1 LYS 52 HD3 -0.38 0.01 -0.08 -0.04 1.68 1.20 2uwaA1 LYS 52 HE2 -1.84 0.14 -0.07 -0.04 2.99 1.18 2uwaA1 LYS 52 HE3 -1.44 -0.09 -0.05 -0.04 2.99 1.37 2uwaA1 SER 53 H -0.10 0.52 0.36 -0.55 8.46 8.70 2uwaA1 SER 53 HA -0.36 0.12 0.63 -0.75 4.49 4.13 2uwaA1 SER 53 HB2 -0.00 -0.02 0.23 -0.04 3.95 4.13 2uwaA1 SER 53 HB3 -0.09 -0.05 0.22 -0.04 3.93 3.96 2uwaA1 ILE 54 H -0.18 0.68 0.35 -0.55 8.25 8.55 2uwaA1 ILE 54 HA 0.03 0.06 0.49 -0.75 4.18 4.00 2uwaA1 ILE 54 HB -0.08 0.02 0.03 -0.04 1.89 1.83 2uwaA1 ILE 54 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.24 2uwaA1 ILE 54 HG13 -0.12 -0.08 -0.30 -0.04 1.21 0.67 2uwaA1 ILE 54 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2uwaA1 ILE 54 HD13 -0.10 0.02 -0.32 -0.04 0.88 0.43 2uwaA1 ASN 55 H -0.03 0.09 -0.02 -0.55 8.53 8.02 2uwaA1 ASN 55 HA -0.17 0.18 0.85 -0.75 4.76 4.86 2uwaA1 ASN 55 HB2 -0.40 -0.00 0.02 -0.04 2.88 2.45 2uwaA1 ASN 55 HB3 -0.64 0.03 0.02 -0.04 2.79 2.16 2uwaA1 ASN 55 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 2uwaA1 ASN 55 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 2uwaA1 ARG 56 H -0.72 0.13 0.20 -0.55 8.46 7.52 2uwaA1 ARG 56 HA -1.13 0.19 0.73 -0.75 4.34 3.37 2uwaA1 ARG 56 HB2 -2.30 0.05 -0.01 -0.04 1.90 -0.40 2uwaA1 ARG 56 HB3 -0.76 -0.09 0.11 -0.04 1.80 1.03 2uwaA1 ARG 56 HG2 -0.51 0.01 -0.17 -0.04 1.67 0.96 2uwaA1 ARG 56 HG3 -1.38 0.01 -0.20 -0.04 1.67 0.05 2uwaA1 ARG 56 HD2 -0.44 0.02 -0.07 -0.04 3.22 2.68 2uwaA1 ARG 56 HD3 -0.32 -0.04 -0.05 -0.04 3.22 2.77 2uwaA1 TYR 57 H -0.14 0.75 0.34 -0.55 8.29 8.68 2uwaA1 TYR 57 HA 0.00 0.08 1.06 -0.75 4.56 4.95 2uwaA1 TYR 57 HB2 0.25 0.05 -0.02 -0.04 3.06 3.30 2uwaA1 TYR 57 HB3 0.38 0.07 -0.03 -0.04 2.98 3.36 2uwaA1 TYR 57 HD2 0.05 0.04 -0.32 -0.04 7.15 6.88 2uwaA1 TYR 57 HE2 0.03 0.01 -0.11 -0.04 6.85 6.74 2uwaA1 ARG 58 H 0.15 0.63 0.22 -0.55 8.46 8.91 2uwaA1 ARG 58 HA 0.15 0.13 0.84 -0.75 4.34 4.71 2uwaA1 ARG 58 HB2 -0.06 0.02 0.04 -0.04 1.90 1.86 2uwaA1 ARG 58 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.67 2uwaA1 ARG 58 HG2 0.01 0.12 -0.24 -0.04 1.67 1.52 2uwaA1 ARG 58 HG3 -0.07 -0.02 -0.22 -0.04 1.67 1.32 2uwaA1 ARG 58 HD2 -0.04 -0.06 -0.04 -0.04 3.22 3.03 2uwaA1 ARG 58 HD3 -0.02 0.17 0.01 -0.04 3.22 3.33 2uwaA1 SER 59 H 0.12 0.27 0.21 -0.55 8.46 8.51 2uwaA1 SER 59 HA -0.72 0.19 0.38 -0.75 4.49 3.58 2uwaA1 SER 59 HB2 -0.33 0.04 0.30 -0.04 3.95 3.92 2uwaA1 SER 59 HB3 -0.44 0.16 -0.00 -0.04 3.93 3.60 2uwaA1 GLY 60 H -0.06 0.78 0.39 -0.55 8.43 9.00 2uwaA1 GLY 60 HA2 -0.15 0.05 0.42 -0.51 4.01 3.82 2uwaA1 GLY 60 HA3 -0.54 0.05 0.70 -0.51 4.01 3.70 2uwaA1 TYR 61 H -0.12 0.50 0.17 -0.55 8.29 8.28 2uwaA1 TYR 61 HA 0.16 0.18 0.86 -0.75 4.56 5.01 2uwaA1 TYR 61 HB2 0.25 0.08 -0.00 -0.04 3.06 3.34 2uwaA1 TYR 61 HB3 -0.02 -0.09 0.17 -0.04 2.98 3.00 2uwaA1 TYR 61 HD2 0.03 -0.05 -0.31 -0.04 7.15 6.78 2uwaA1 TYR 61 HE2 -0.24 -0.01 -0.22 -0.04 6.85 6.35 2uwaA1 PHE 62 H 0.01 0.72 0.19 -0.55 8.34 8.71 2uwaA1 PHE 62 HA 0.20 0.29 0.97 -0.75 4.62 5.31 2uwaA1 PHE 62 HB2 0.19 -0.02 0.18 -0.04 3.15 3.47 2uwaA1 PHE 62 HB3 0.27 0.00 0.03 -0.04 3.06 3.31 2uwaA1 PHE 62 HD2 0.01 0.13 -0.08 -0.04 7.28 7.29 2uwaA1 PHE 62 HE2 -0.51 0.02 -0.21 -0.04 7.38 6.64 2uwaA1 PHE 62 HZ 0.08 0.03 -0.41 -0.04 7.32 6.97 2uwaA1 GLY 63 H 0.35 0.64 0.37 -0.55 8.43 9.24 2uwaA1 GLY 63 HA2 0.06 0.25 1.12 -0.51 4.01 4.93 2uwaA1 GLY 63 HA3 0.10 -0.05 0.33 -0.51 4.01 3.88 2uwaA1 ALA 64 H -0.09 0.68 0.46 -0.55 8.40 8.91 2uwaA1 ALA 64 HA -0.10 0.23 0.43 -0.75 4.34 4.15 2uwaA1 ALA 64 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.16 2uwaA1 ASN 65 H -0.17 0.72 0.26 -0.55 8.53 8.80 2uwaA1 ASN 65 HA 0.02 0.25 0.79 -0.75 4.76 5.07 2uwaA1 ASN 65 HB2 -0.17 -0.02 -0.02 -0.04 2.88 2.63 2uwaA1 ASN 65 HB3 0.01 -0.03 -0.17 -0.04 2.79 2.55 2uwaA1 ASN 65 HD21 -0.11 -0.00 -0.12 -0.04 7.03 6.76 2uwaA1 ASN 65 HD22 -0.17 -0.03 -0.14 -0.04 7.74 7.36 2uwaA1 ILE 66 H 0.20 0.70 0.39 -0.55 8.25 8.99 2uwaA1 ILE 66 HA -0.09 0.39 1.14 -0.75 4.18 4.87 2uwaA1 ILE 66 HB -0.00 -0.02 0.06 -0.04 1.89 1.89 2uwaA1 ILE 66 HG12 -0.33 0.03 -0.17 -0.04 1.49 0.97 2uwaA1 ILE 66 HG13 0.05 -0.05 -0.55 -0.04 1.21 0.63 2uwaA1 ILE 66 HG23 -0.59 0.01 -0.11 -0.04 0.93 0.20 2uwaA1 ILE 66 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.76 2uwaA1 LYS 67 H -0.31 0.59 0.36 -0.55 8.42 8.50 2uwaA1 LYS 67 HA -0.28 0.32 0.93 -0.75 4.32 4.53 2uwaA1 LYS 67 HB2 -1.15 -0.13 -0.27 -0.04 1.87 0.28 2uwaA1 LYS 67 HB3 -0.76 -0.09 0.03 -0.04 1.79 0.93 2uwaA1 LYS 67 HG2 -0.28 0.14 -0.22 -0.04 1.46 1.06 2uwaA1 LYS 67 HG3 -0.27 0.10 -0.19 -0.04 1.46 1.06 2uwaA1 LYS 67 HD2 -0.20 0.12 -0.39 -0.04 1.69 1.18 2uwaA1 LYS 67 HD3 -0.52 -0.19 -0.34 -0.04 1.68 0.59 2uwaA1 LYS 67 HE2 -0.42 -0.09 -0.14 -0.04 2.99 2.30 2uwaA1 LYS 67 HE3 -0.21 0.06 -0.14 -0.04 2.99 2.66 2uwaA1 LEU 68 H -0.30 0.57 0.28 -0.55 8.37 8.38 2uwaA1 LEU 68 HA -0.25 0.14 0.82 -0.75 4.35 4.30 2uwaA1 LEU 68 HB2 -0.54 -0.04 -0.21 -0.04 1.64 0.81 2uwaA1 LEU 68 HB3 -0.53 -0.01 0.07 -0.04 1.64 1.13 2uwaA1 LEU 68 HG -0.73 0.07 -0.08 -0.04 1.64 0.87 2uwaA1 LEU 68 HD13 -1.35 -0.02 -0.08 -0.04 0.93 -0.56 2uwaA1 LEU 68 HD23 -0.85 0.00 -0.13 -0.04 0.89 -0.13 2uwaA1 GLN 69 H 0.00 0.12 0.19 -0.55 8.47 8.24 2uwaA1 GLN 69 HA -0.01 0.10 0.73 -0.75 4.36 4.43 2uwaA1 GLN 69 HB2 0.07 0.07 0.19 -0.04 2.15 2.44 2uwaA1 GLN 69 HB3 0.14 -0.06 0.15 -0.04 2.02 2.21 2uwaA1 GLN 69 HG2 0.10 0.26 -0.14 -0.04 2.40 2.58 2uwaA1 GLN 69 HG3 0.03 -0.10 0.10 -0.04 2.39 2.39 2uwaA1 GLN 69 HE21 -0.13 0.56 0.31 -0.04 6.97 7.67 2uwaA1 GLN 69 HE22 0.11 0.05 0.06 -0.04 7.69 7.86 2uwaA1 SER 70 H 0.01 0.11 0.15 -0.55 8.46 8.19 2uwaA1 SER 70 HA 0.06 0.11 0.55 -0.75 4.49 4.45 2uwaA1 SER 70 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 2uwaA1 SER 70 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2uwaA1 GLY 71 H -0.04 0.04 0.10 -0.55 8.43 7.99 2uwaA1 GLY 71 HA2 -0.07 -0.03 0.30 -0.51 4.01 3.69 2uwaA1 GLY 71 HA3 -0.05 0.11 0.42 -0.51 4.01 3.99 2uwaA1 TYR 72 H -0.18 0.12 0.17 -0.55 8.29 7.86 2uwaA1 TYR 72 HA -0.28 0.08 0.66 -0.75 4.56 4.27 2uwaA1 TYR 72 HB2 -0.66 -0.02 0.19 -0.04 3.06 2.52 2uwaA1 TYR 72 HB3 -1.14 0.03 0.24 -0.04 2.98 2.06 2uwaA1 TYR 72 HD2 -0.15 0.02 -0.07 -0.04 7.15 6.91 2uwaA1 TYR 72 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.77 2uwaA1 THR 73 H -0.48 0.71 0.35 -0.55 8.28 8.31 2uwaA1 THR 73 HA -0.12 0.18 0.72 -0.75 4.39 4.41 2uwaA1 THR 73 HB -0.11 -0.07 0.17 -0.04 4.32 4.27 2uwaA1 THR 73 HG23 0.14 0.06 -0.38 -0.04 1.22 1.00 2uwaA1 ALA 74 H -1.02 0.10 -0.04 -0.55 8.40 6.89 2uwaA1 ALA 74 HA -0.43 0.05 -0.16 -0.75 4.34 3.04 2uwaA1 ALA 74 HB3 -0.50 0.07 -0.30 -0.04 1.41 0.64 2uwaA1 GLY 75 H -0.31 0.19 -0.05 -0.55 8.43 7.71 2uwaA1 GLY 75 HA2 -0.35 -0.02 0.21 -0.51 4.01 3.35 2uwaA1 GLY 75 HA3 -0.27 -0.03 0.38 -0.51 4.01 3.58 2uwaA1 VAL 76 H -0.41 0.53 -0.43 -0.55 8.24 7.39 2uwaA1 VAL 76 HA -0.44 0.14 1.07 -0.75 4.13 4.15 2uwaA1 VAL 76 HB -0.32 -0.07 -0.09 -0.04 2.12 1.59 2uwaA1 VAL 76 HG13 -0.89 0.08 -0.12 -0.04 0.97 0.00 2uwaA1 VAL 76 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 2uwaA1 ILE 77 H -0.59 0.51 0.38 -0.55 8.25 8.01 2uwaA1 ILE 77 HA -0.17 0.42 1.04 -0.75 4.18 4.71 2uwaA1 ILE 77 HB -1.12 -0.07 0.06 -0.04 1.89 0.72 2uwaA1 ILE 77 HG12 -0.44 0.10 -0.11 -0.04 1.49 1.00 2uwaA1 ILE 77 HG13 -0.86 -0.09 -0.22 -0.04 1.21 -0.00 2uwaA1 ILE 77 HG23 0.15 -0.00 -0.28 -0.04 0.93 0.76 2uwaA1 ILE 77 HD13 -0.77 -0.01 -0.11 -0.04 0.88 -0.05 2uwaA1 THR 78 H 0.14 0.52 0.32 -0.55 8.28 8.70 2uwaA1 THR 78 HA 0.29 0.26 1.03 -0.75 4.39 5.23 2uwaA1 THR 78 HB 0.18 -0.04 0.17 -0.04 4.32 4.59 2uwaA1 THR 78 HG23 0.19 0.01 -0.01 -0.04 1.22 1.38 2uwaA1 SER 79 H 0.48 0.55 0.36 -0.55 8.46 9.30 2uwaA1 SER 79 HA 0.35 0.28 1.09 -0.75 4.49 5.46 2uwaA1 SER 79 HB2 0.41 0.06 -0.02 -0.04 3.95 4.37 2uwaA1 SER 79 HB3 0.45 -0.04 -0.19 -0.04 3.93 4.11 2uwaA1 PHE 80 H 0.43 0.77 0.31 -0.55 8.34 9.30 2uwaA1 PHE 80 HA 0.29 0.21 0.70 -0.75 4.62 5.07 2uwaA1 PHE 80 HB2 0.47 0.03 -0.01 -0.04 3.15 3.59 2uwaA1 PHE 80 HB3 0.30 -0.04 0.15 -0.04 3.06 3.42 2uwaA1 PHE 80 HD2 0.40 -0.02 -0.05 -0.04 7.28 7.57 2uwaA1 PHE 80 HE2 0.39 0.04 -0.23 -0.04 7.38 7.54 2uwaA1 PHE 80 HZ 0.45 -0.01 -0.22 -0.04 7.32 7.49 2uwaA1 TYR 81 H -0.40 0.73 0.36 -0.55 8.29 8.43 2uwaA1 TYR 81 HA -0.04 0.19 0.97 -0.75 4.56 4.92 2uwaA1 TYR 81 HB2 0.03 0.13 0.09 -0.04 3.06 3.28 2uwaA1 TYR 81 HB3 0.09 -0.05 -0.17 -0.04 2.98 2.81 2uwaA1 TYR 81 HD2 0.04 0.01 -0.38 -0.04 7.15 6.79 2uwaA1 TYR 81 HE2 -0.21 -0.05 -0.27 -0.04 6.85 6.28 2uwaA1 LEU 82 H 0.06 0.72 0.45 -0.55 8.37 9.04 2uwaA1 LEU 82 HA -0.12 0.36 1.11 -0.75 4.35 4.95 2uwaA1 LEU 82 HB2 -0.31 -0.10 0.10 -0.04 1.64 1.29 2uwaA1 LEU 82 HB3 -0.38 0.03 -0.00 -0.04 1.64 1.25 2uwaA1 LEU 82 HG -0.23 0.00 -0.03 -0.04 1.64 1.34 2uwaA1 LEU 82 HD13 -0.50 0.01 -0.14 -0.04 0.93 0.27 2uwaA1 LEU 82 HD23 -0.57 0.02 -0.23 -0.04 0.89 0.06 2uwaA1 SER 83 H 0.21 0.64 0.37 -0.55 8.46 9.14 2uwaA1 SER 83 HA 0.13 0.29 0.80 -0.75 4.49 4.96 2uwaA1 SER 83 HB2 0.26 0.09 -0.23 -0.04 3.95 4.03 2uwaA1 SER 83 HB3 0.02 0.00 -0.08 -0.04 3.93 3.83 2uwaA1 ASN 84 H 0.21 0.39 0.26 -0.55 8.53 8.85 2uwaA1 ASN 84 HA 0.34 0.15 0.67 -0.75 4.76 5.16 2uwaA1 ASN 84 HB2 0.24 -0.06 0.23 -0.04 2.88 3.25 2uwaA1 ASN 84 HB3 0.24 0.28 0.18 -0.04 2.79 3.45 2uwaA1 ASN 84 HD21 0.18 -0.14 -0.02 -0.04 7.03 7.01 2uwaA1 ASN 84 HD22 0.29 0.64 -0.07 -0.04 7.74 8.57 2uwaA1 ASN 85 H -0.11 0.17 0.01 -0.55 8.53 8.06 2uwaA1 ASN 85 HA -0.06 0.11 0.22 -0.75 4.76 4.27 2uwaA1 ASN 85 HB2 -1.25 0.00 0.02 -0.04 2.88 1.61 2uwaA1 ASN 85 HB3 -0.42 0.06 -0.07 -0.04 2.79 2.32 2uwaA1 ASN 85 HD21 -0.19 0.01 -0.04 -0.04 7.03 6.77 2uwaA1 ASN 85 HD22 -0.31 0.05 -0.12 -0.04 7.74 7.32 2uwaA1 GLN 86 H -0.07 0.05 -0.39 -0.55 8.47 7.51 2uwaA1 GLN 86 HA -0.12 0.13 0.47 -0.75 4.36 4.10 2uwaA1 GLN 86 HB2 -0.18 -0.00 -0.06 -0.04 2.15 1.87 2uwaA1 GLN 86 HB3 -0.16 0.06 0.01 -0.04 2.02 1.89 2uwaA1 GLN 86 HG2 -0.16 0.02 -0.10 -0.04 2.40 2.12 2uwaA1 GLN 86 HG3 -0.15 -0.09 -0.09 -0.04 2.39 2.01 2uwaA1 GLN 86 HE21 -0.12 0.04 -0.06 -0.04 6.97 6.79 2uwaA1 GLN 86 HE22 -0.13 -0.00 -0.05 -0.04 7.69 7.46 2uwaA1 ASP 87 H -0.04 0.18 -0.38 -0.55 8.40 7.61 2uwaA1 ASP 87 HA -0.15 0.16 0.77 -0.75 4.63 4.66 2uwaA1 ASP 87 HB2 -0.60 0.07 0.07 -0.04 2.71 2.21 2uwaA1 ASP 87 HB3 -0.59 -0.00 0.02 -0.04 2.70 2.09 2uwaA1 TYR 88 H -0.03 0.37 -0.06 -0.55 8.29 8.02 2uwaA1 TYR 88 HA 0.04 0.22 0.74 -0.75 4.56 4.81 2uwaA1 TYR 88 HB2 0.09 -0.18 0.03 -0.04 3.06 2.96 2uwaA1 TYR 88 HB3 0.06 0.10 0.04 -0.04 2.98 3.14 2uwaA1 TYR 88 HD2 0.07 -0.03 -0.01 -0.04 7.15 7.15 2uwaA1 TYR 88 HE2 0.07 0.04 -0.02 -0.04 6.85 6.90 2uwaA1 PRO 89 HA -0.02 -0.02 0.37 -0.51 4.44 4.26 2uwaA1 PRO 89 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.17 2uwaA1 PRO 89 HB3 -0.05 0.07 0.06 -0.04 2.02 2.05 2uwaA1 PRO 89 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2uwaA1 PRO 89 HG3 -0.03 0.05 -0.03 -0.04 2.03 1.98 2uwaA1 PRO 89 HD2 0.02 0.20 -0.19 -0.04 3.68 3.67 2uwaA1 PRO 89 HD3 -0.04 0.16 -0.57 -0.04 3.65 3.16 2uwaA1 GLY 90 H 0.04 0.07 0.14 -0.55 8.43 8.14 2uwaA1 GLY 90 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 2uwaA1 GLY 90 HA3 0.01 0.15 0.42 -0.51 4.01 4.08 2uwaA1 LYS 91 H 0.13 0.55 -0.50 -0.55 8.42 8.03 2uwaA1 LYS 91 HA 0.02 -0.01 0.53 -0.75 4.32 4.10 2uwaA1 LYS 91 HB2 0.03 0.07 -0.25 -0.04 1.87 1.68 2uwaA1 LYS 91 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 2uwaA1 LYS 91 HG2 -0.01 -0.13 -0.22 -0.04 1.46 1.06 2uwaA1 LYS 91 HG3 0.00 0.05 -0.20 -0.04 1.46 1.26 2uwaA1 LYS 91 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2uwaA1 LYS 91 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2uwaA1 LYS 91 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2uwaA1 LYS 91 HE3 0.00 0.10 0.02 -0.04 2.99 3.07 2uwaA1 HIS 92 H -0.01 0.05 -0.04 -0.55 8.41 7.87 2uwaA1 HIS 92 HA 0.10 0.29 0.66 -0.75 4.63 4.92 2uwaA1 HIS 92 HB2 0.10 -0.13 -0.20 -0.04 3.26 3.00 2uwaA1 HIS 92 HB3 0.06 0.16 -0.15 -0.04 3.20 3.23 2uwaA1 HIS 92 HD2 0.00 0.22 -0.30 -0.04 6.97 6.85 2uwaA1 HIS 92 HE1 -0.20 0.19 -0.24 -0.04 7.75 7.44 2uwaA1 ASP 93 H 0.20 0.18 0.14 -0.55 8.40 8.37 2uwaA1 ASP 93 HA -0.06 0.21 0.69 -0.75 4.63 4.72 2uwaA1 ASP 93 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.67 2uwaA1 ASP 93 HB3 -0.08 0.16 0.14 -0.04 2.70 2.88 2uwaA1 GLU 94 H -0.02 0.70 0.30 -0.55 8.60 9.04 2uwaA1 GLU 94 HA 0.05 0.27 0.83 -0.75 4.29 4.68 2uwaA1 GLU 94 HB2 0.26 -0.09 -0.39 -0.04 2.09 1.84 2uwaA1 GLU 94 HB3 0.33 -0.07 -0.11 -0.04 1.99 2.09 2uwaA1 GLU 94 HG2 0.17 -0.01 -0.23 -0.04 2.34 2.23 2uwaA1 GLU 94 HG3 0.21 0.17 0.08 -0.04 2.34 2.76 2uwaA1 ILE 95 H -0.00 0.65 0.32 -0.55 8.25 8.67 2uwaA1 ILE 95 HA -0.04 0.26 0.96 -0.75 4.18 4.61 2uwaA1 ILE 95 HB -0.19 -0.09 0.18 -0.04 1.89 1.74 2uwaA1 ILE 95 HG12 -0.31 0.09 0.02 -0.04 1.49 1.25 2uwaA1 ILE 95 HG13 -0.38 -0.16 -0.47 -0.04 1.21 0.17 2uwaA1 ILE 95 HG23 -0.07 0.02 -0.01 -0.04 0.93 0.83 2uwaA1 ILE 95 HD13 -0.77 0.01 -0.07 -0.04 0.88 0.01 2uwaA1 ASP 96 H 0.12 0.64 0.30 -0.55 8.40 8.93 2uwaA1 ASP 96 HA 0.22 0.14 1.00 -0.75 4.63 5.23 2uwaA1 ASP 96 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.65 2uwaA1 ASP 96 HB3 0.10 0.06 -0.22 -0.04 2.70 2.60 2uwaA1 ILE 97 H 0.26 0.62 0.41 -0.55 8.25 8.99 2uwaA1 ILE 97 HA 0.01 0.27 0.76 -0.75 4.18 4.47 2uwaA1 ILE 97 HB 0.30 0.11 0.28 -0.04 1.89 2.55 2uwaA1 ILE 97 HG12 0.28 0.04 0.10 -0.04 1.49 1.87 2uwaA1 ILE 97 HG13 0.46 -0.05 -0.15 -0.04 1.21 1.43 2uwaA1 ILE 97 HG23 -0.32 -0.02 -0.12 -0.04 0.93 0.43 2uwaA1 ILE 97 HD13 0.45 0.01 -0.07 -0.04 0.88 1.23 2uwaA1 GLU 98 H -0.13 0.72 0.23 -0.55 8.60 8.87 2uwaA1 GLU 98 HA 0.05 0.17 0.95 -0.75 4.29 4.71 2uwaA1 GLU 98 HB2 0.09 0.01 0.05 -0.04 2.09 2.20 2uwaA1 GLU 98 HB3 0.12 0.01 -0.12 -0.04 1.99 1.95 2uwaA1 GLU 98 HG2 0.23 -0.00 -0.16 -0.04 2.34 2.36 2uwaA1 GLU 98 HG3 0.13 -0.07 -0.51 -0.04 2.34 1.84 2uwaA1 PHE 99 H 0.10 0.75 0.33 -0.55 8.34 8.96 2uwaA1 PHE 99 HA -0.01 0.21 0.97 -0.75 4.62 5.04 2uwaA1 PHE 99 HB2 -0.08 -0.07 0.27 -0.04 3.15 3.23 2uwaA1 PHE 99 HB3 -0.17 0.02 0.03 -0.04 3.06 2.90 2uwaA1 PHE 99 HD2 -0.15 0.09 -0.07 -0.04 7.28 7.11 2uwaA1 PHE 99 HE2 -0.38 -0.00 -0.11 -0.04 7.38 6.85 2uwaA1 PHE 99 HZ -2.25 0.00 -0.07 -0.04 7.32 4.96 2uwaA1 LEU 100 H 0.12 0.75 0.37 -0.55 8.37 9.07 2uwaA1 LEU 100 HA -0.13 -0.03 0.62 -0.75 4.35 4.05 2uwaA1 LEU 100 HB2 -0.02 -0.05 0.25 -0.04 1.64 1.79 2uwaA1 LEU 100 HB3 -0.15 0.16 0.07 -0.04 1.64 1.68 2uwaA1 LEU 100 HG 0.02 0.08 0.01 -0.04 1.64 1.71 2uwaA1 LEU 100 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 2uwaA1 LEU 100 HD23 -0.10 -0.04 -0.15 -0.04 0.89 0.56 2uwaA1 GLY 101 H -0.20 0.30 0.19 -0.55 8.43 8.18 2uwaA1 GLY 101 HA2 -0.22 -0.01 0.28 -0.51 4.01 3.56 2uwaA1 GLY 101 HA3 -0.27 0.24 0.33 -0.51 4.01 3.80 2uwaA1 THR 102 H -0.55 0.15 0.01 -0.55 8.28 7.33 2uwaA1 THR 102 HA -0.39 0.14 0.79 -0.75 4.39 4.17 2uwaA1 THR 102 HB -0.52 0.09 -0.32 -0.04 4.32 3.53 2uwaA1 THR 102 HG23 -0.75 -0.02 -0.14 -0.04 1.22 0.26 2uwaA1 ILE 103 H -0.40 0.26 0.14 -0.55 8.25 7.70 2uwaA1 ILE 103 HA -0.54 0.09 0.89 -0.75 4.18 3.87 2uwaA1 ILE 103 HB -0.34 0.09 0.06 -0.04 1.89 1.66 2uwaA1 ILE 103 HG12 -0.57 -0.07 -0.00 -0.04 1.49 0.81 2uwaA1 ILE 103 HG13 -0.36 0.04 -0.16 -0.04 1.21 0.69 2uwaA1 ILE 103 HG23 -0.82 -0.02 -0.11 -0.04 0.93 -0.06 2uwaA1 ILE 103 HD13 -0.85 0.01 -0.07 -0.04 0.88 -0.07 2uwaA1 PRO 104 HA -0.14 0.03 0.36 -0.51 4.44 4.18 2uwaA1 PRO 104 HB2 -0.07 0.05 0.04 -0.04 2.28 2.26 2uwaA1 PRO 104 HB3 -0.07 0.02 0.08 -0.04 2.02 2.00 2uwaA1 PRO 104 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 2uwaA1 PRO 104 HG3 -0.10 -0.05 -0.06 -0.04 2.03 1.78 2uwaA1 PRO 104 HD2 -0.08 0.12 0.16 -0.04 3.68 3.83 2uwaA1 PRO 104 HD3 -0.14 0.07 0.13 -0.04 3.65 3.67 2uwaA1 GLY 105 H -0.10 0.10 0.16 -0.55 8.43 8.04 2uwaA1 GLY 105 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.74 2uwaA1 GLY 105 HA3 -0.09 0.12 0.57 -0.51 4.01 4.11 2uwaA1 LYS 106 H -0.18 0.53 -0.20 -0.55 8.42 8.02 2uwaA1 LYS 106 HA -0.14 0.21 0.83 -0.75 4.32 4.46 2uwaA1 LYS 106 HB2 -0.22 -0.08 0.08 -0.04 1.87 1.60 2uwaA1 LYS 106 HB3 -0.16 0.09 -0.03 -0.04 1.79 1.65 2uwaA1 LYS 106 HG2 -0.08 0.04 0.06 -0.04 1.46 1.44 2uwaA1 LYS 106 HG3 -0.12 0.03 -0.13 -0.04 1.46 1.21 2uwaA1 LYS 106 HD2 -0.24 -0.07 -0.05 -0.04 1.69 1.29 2uwaA1 LYS 106 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 2uwaA1 LYS 106 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 2uwaA1 LYS 106 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.90 2uwaA1 PRO 107 HA -0.11 -0.03 0.43 -0.51 4.44 4.22 2uwaA1 PRO 107 HB2 -0.19 0.12 0.11 -0.04 2.28 2.28 2uwaA1 PRO 107 HB3 -0.16 0.00 0.12 -0.04 2.02 1.94 2uwaA1 PRO 107 HG2 -1.21 0.05 0.07 -0.04 2.03 0.90 2uwaA1 PRO 107 HG3 -0.51 0.06 0.09 -0.04 2.03 1.63 2uwaA1 PRO 107 HD2 -0.25 0.07 0.20 -0.04 3.68 3.66 2uwaA1 PRO 107 HD3 -0.20 0.17 0.14 -0.04 3.65 3.71 2uwaA1 TYR 108 H 0.11 0.01 0.19 -0.55 8.29 8.04 2uwaA1 TYR 108 HA -0.03 0.14 0.48 -0.75 4.56 4.39 2uwaA1 TYR 108 HB2 -0.06 -0.08 0.13 -0.04 3.06 3.01 2uwaA1 TYR 108 HB3 0.03 0.03 -0.13 -0.04 2.98 2.86 2uwaA1 TYR 108 HD2 -0.04 0.01 -0.08 -0.04 7.15 6.99 2uwaA1 TYR 108 HE2 -0.08 0.05 -0.17 -0.04 6.85 6.60 2uwaA1 THR 109 H 0.16 0.34 0.28 -0.55 8.28 8.52 2uwaA1 THR 109 HA 0.14 0.31 1.01 -0.75 4.39 5.10 2uwaA1 THR 109 HB 0.04 -0.06 0.18 -0.04 4.32 4.45 2uwaA1 THR 109 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.97 2uwaA1 LEU 110 H 0.03 0.77 0.33 -0.55 8.37 8.96 2uwaA1 LEU 110 HA -0.14 0.15 0.98 -0.75 4.35 4.59 2uwaA1 LEU 110 HB2 0.04 -0.03 -0.00 -0.04 1.64 1.60 2uwaA1 LEU 110 HB3 -0.00 0.02 0.15 -0.04 1.64 1.76 2uwaA1 LEU 110 HG -0.64 -0.02 -0.07 -0.04 1.64 0.87 2uwaA1 LEU 110 HD13 0.17 -0.01 -0.07 -0.04 0.93 0.98 2uwaA1 LEU 110 HD23 -0.10 0.01 -0.37 -0.04 0.89 0.39 2uwaA1 GLN 111 H -0.10 0.78 0.37 -0.55 8.47 8.97 2uwaA1 GLN 111 HA -0.03 0.24 1.05 -0.75 4.36 4.86 2uwaA1 GLN 111 HB2 0.05 -0.01 0.00 -0.04 2.15 2.15 2uwaA1 GLN 111 HB3 0.05 -0.05 0.11 -0.04 2.02 2.09 2uwaA1 GLN 111 HG2 -0.00 -0.02 -0.40 -0.04 2.40 1.94 2uwaA1 GLN 111 HG3 0.01 0.05 -0.06 -0.04 2.39 2.35 2uwaA1 GLN 111 HE21 0.08 -0.01 -0.14 -0.04 6.97 6.86 2uwaA1 GLN 111 HE22 0.15 -0.04 -0.20 -0.04 7.69 7.56 2uwaA1 THR 112 H -0.14 0.73 0.45 -0.55 8.28 8.77 2uwaA1 THR 112 HA -0.24 0.41 1.06 -0.75 4.39 4.86 2uwaA1 THR 112 HB -1.65 0.00 0.13 -0.04 4.32 2.76 2uwaA1 THR 112 HG23 -0.41 -0.00 -0.05 -0.04 1.22 0.71 2uwaA1 ASN 113 H -0.11 0.44 0.35 -0.55 8.53 8.66 2uwaA1 ASN 113 HA -0.30 0.28 0.63 -0.75 4.76 4.62 2uwaA1 ASN 113 HB2 -0.10 0.00 -0.41 -0.04 2.88 2.33 2uwaA1 ASN 113 HB3 -0.19 -0.06 -0.19 -0.04 2.79 2.32 2uwaA1 ASN 113 HD21 -0.10 -0.04 -0.09 -0.04 7.03 6.76 2uwaA1 ASN 113 HD22 0.01 0.02 -0.18 -0.04 7.74 7.55 2uwaA1 VAL 114 H -0.60 0.26 0.17 -0.55 8.24 7.53 2uwaA1 VAL 114 HA -0.29 0.23 0.94 -0.75 4.13 4.25 2uwaA1 VAL 114 HB -0.64 0.01 0.11 -0.04 2.12 1.55 2uwaA1 VAL 114 HG13 -0.47 0.01 -0.06 -0.04 0.97 0.41 2uwaA1 VAL 114 HG23 -0.43 -0.01 -0.12 -0.04 0.95 0.35 2uwaA1 PHE 115 H -0.13 0.76 0.33 -0.55 8.34 8.75 2uwaA1 PHE 115 HA -0.15 0.23 0.76 -0.75 4.62 4.71 2uwaA1 PHE 115 HB2 -0.19 -0.08 -0.02 -0.04 3.15 2.81 2uwaA1 PHE 115 HB3 -0.24 -0.13 -0.11 -0.04 3.06 2.53 2uwaA1 PHE 115 HD2 -0.13 0.01 -0.35 -0.04 7.28 6.77 2uwaA1 PHE 115 HE2 -0.13 0.03 -0.24 -0.04 7.38 7.00 2uwaA1 PHE 115 HZ -0.17 -0.01 -0.16 -0.04 7.32 6.94 2uwaA1 ILE 116 H 0.03 0.26 0.13 -0.55 8.25 8.11 2uwaA1 ILE 116 HA -0.03 0.07 0.94 -0.75 4.18 4.41 2uwaA1 ILE 116 HB 0.03 0.13 -0.02 -0.04 1.89 1.98 2uwaA1 ILE 116 HG12 0.05 0.00 -0.73 -0.04 1.49 0.77 2uwaA1 ILE 116 HG13 -0.08 0.03 -0.67 -0.04 1.21 0.45 2uwaA1 ILE 116 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.64 2uwaA1 ILE 116 HD13 -0.00 -0.00 -0.21 -0.04 0.88 0.63 2uwaA1 GLU 117 H -0.03 0.10 -0.07 -0.55 8.60 8.05 2uwaA1 GLU 117 HA -0.03 0.10 0.12 -0.75 4.29 3.72 2uwaA1 GLU 117 HB2 0.01 0.10 -0.25 -0.04 2.09 1.91 2uwaA1 GLU 117 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 2uwaA1 GLU 117 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.21 2uwaA1 GLU 117 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 2uwaA1 GLY 118 H -0.11 0.38 -0.27 -0.55 8.43 7.88 2uwaA1 GLY 118 HA2 -0.08 -0.13 0.30 -0.51 4.01 3.59 2uwaA1 GLY 118 HA3 -0.02 0.26 0.57 -0.51 4.01 4.31 2uwaA1 SER 119 H -0.02 0.54 -0.22 -0.55 8.46 8.22 2uwaA1 SER 119 HA 0.01 0.18 0.48 -0.75 4.49 4.41 2uwaA1 SER 119 HB2 0.07 0.07 0.26 -0.04 3.95 4.30 2uwaA1 SER 119 HB3 0.04 0.18 0.19 -0.04 3.93 4.29 2uwaA1 GLY 120 H -0.21 -0.03 -0.55 -0.55 8.43 7.09 2uwaA1 GLY 120 HA2 -0.58 0.20 0.67 -0.51 4.01 3.79 2uwaA1 GLY 120 HA3 -1.16 -0.04 0.14 -0.51 4.01 2.43 2uwaA1 ASP 121 H -0.13 0.48 -0.28 -0.55 8.40 7.93 2uwaA1 ASP 121 HA -0.05 0.13 0.56 -0.75 4.63 4.52 2uwaA1 ASP 121 HB2 -0.01 0.15 0.14 -0.04 2.71 2.95 2uwaA1 ASP 121 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 2uwaA1 TYR 122 H 0.05 0.15 -0.03 -0.55 8.29 7.91 2uwaA1 TYR 122 HA -0.07 0.23 0.95 -0.75 4.56 4.92 2uwaA1 TYR 122 HB2 -0.04 0.03 -0.11 -0.04 3.06 2.90 2uwaA1 TYR 122 HB3 -0.04 -0.04 0.13 -0.04 2.98 2.99 2uwaA1 TYR 122 HD2 -0.03 0.01 0.01 -0.04 7.15 7.10 2uwaA1 TYR 122 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 2uwaA1 ASN 123 H 0.04 0.15 0.09 -0.55 8.53 8.26 2uwaA1 ASN 123 HA -0.28 0.12 0.76 -0.75 4.76 4.61 2uwaA1 ASN 123 HB2 -0.11 -0.01 0.09 -0.04 2.88 2.81 2uwaA1 ASN 123 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 2uwaA1 ASN 123 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 2uwaA1 ASN 123 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.69 2uwaA1 ILE 124 H -0.15 0.18 0.01 -0.55 8.25 7.75 2uwaA1 ILE 124 HA -0.07 0.24 0.24 -0.75 4.18 3.84 2uwaA1 ILE 124 HB -0.13 -0.03 0.02 -0.04 1.89 1.71 2uwaA1 ILE 124 HG12 -0.24 -0.04 -0.46 -0.04 1.49 0.71 2uwaA1 ILE 124 HG13 -0.15 -0.05 -0.68 -0.04 1.21 0.29 2uwaA1 ILE 124 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.58 2uwaA1 ILE 124 HD13 -0.19 0.01 -0.18 -0.04 0.88 0.48 2uwaA1 ILE 125 H 0.05 0.73 0.33 -0.55 8.25 8.81 2uwaA1 ILE 125 HA 0.00 0.08 0.88 -0.75 4.18 4.39 2uwaA1 ILE 125 HB 0.03 -0.04 0.26 -0.04 1.89 2.11 2uwaA1 ILE 125 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 2uwaA1 ILE 125 HG13 0.00 0.05 -0.20 -0.04 1.21 1.03 2uwaA1 ILE 125 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 2uwaA1 ILE 125 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 2uwaA1 GLY 126 H -0.01 0.14 0.06 -0.55 8.43 8.08 2uwaA1 GLY 126 HA2 -0.10 0.05 0.39 -0.51 4.01 3.84 2uwaA1 GLY 126 HA3 -0.07 -0.01 0.29 -0.51 4.01 3.70 2uwaA1 ARG 127 H -0.54 0.11 0.12 -0.55 8.46 7.61 2uwaA1 ARG 127 HA -1.92 0.16 0.69 -0.75 4.34 2.51 2uwaA1 ARG 127 HB2 -0.61 0.00 0.29 -0.04 1.90 1.54 2uwaA1 ARG 127 HB3 -0.67 -0.02 0.23 -0.04 1.80 1.30 2uwaA1 ARG 127 HG2 -0.52 0.00 0.01 -0.04 1.67 1.12 2uwaA1 ARG 127 HG3 -0.37 0.08 -0.39 -0.04 1.67 0.95 2uwaA1 ARG 127 HD2 -0.22 0.08 -0.02 -0.04 3.22 3.03 2uwaA1 ARG 127 HD3 -0.13 -0.05 0.02 -0.04 3.22 3.02 2uwaA1 GLU 128 H -0.14 0.09 -0.09 -0.55 8.60 7.92 2uwaA1 GLU 128 HA -0.11 0.36 0.54 -0.75 4.29 4.33 2uwaA1 GLU 128 HB2 0.25 -0.06 -0.02 -0.04 2.09 2.23 2uwaA1 GLU 128 HB3 0.05 0.08 -0.05 -0.04 1.99 2.03 2uwaA1 GLU 128 HG2 -0.07 0.06 -0.06 -0.04 2.34 2.22 2uwaA1 GLU 128 HG3 -0.13 -0.08 -0.03 -0.04 2.34 2.07 2uwaA1 MET 129 H -0.03 0.59 0.43 -0.55 8.47 8.91 2uwaA1 MET 129 HA 0.14 0.22 0.70 -0.75 4.52 4.82 2uwaA1 MET 129 HB2 0.09 -0.04 0.16 -0.04 2.15 2.31 2uwaA1 MET 129 HB3 -0.03 -0.05 0.18 -0.04 2.03 2.09 2uwaA1 MET 129 HG2 0.03 0.06 -0.08 -0.04 2.63 2.60 2uwaA1 MET 129 HG3 0.02 0.01 0.20 -0.04 2.56 2.75 2uwaA1 MET 129 HE3 -0.02 -0.02 -0.14 -0.04 2.10 1.88 2uwaA1 ARG 130 H 0.12 0.59 0.37 -0.55 8.46 8.98 2uwaA1 ARG 130 HA 0.01 0.34 1.19 -0.75 4.34 5.12 2uwaA1 ARG 130 HB2 0.09 -0.09 0.08 -0.04 1.90 1.94 2uwaA1 ARG 130 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 2uwaA1 ARG 130 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 2uwaA1 ARG 130 HG3 0.12 -0.11 -0.29 -0.04 1.67 1.35 2uwaA1 ARG 130 HD2 -0.03 -0.00 -0.10 -0.04 3.22 3.05 2uwaA1 ARG 130 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 2uwaA1 ILE 131 H -0.01 0.60 0.42 -0.55 8.25 8.70 2uwaA1 ILE 131 HA -0.02 0.19 1.00 -0.75 4.18 4.60 2uwaA1 ILE 131 HB 0.20 0.19 0.03 -0.04 1.89 2.27 2uwaA1 ILE 131 HG12 0.07 -0.03 0.06 -0.04 1.49 1.55 2uwaA1 ILE 131 HG13 0.08 -0.04 -0.33 -0.04 1.21 0.87 2uwaA1 ILE 131 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.76 2uwaA1 ILE 131 HD13 0.26 -0.00 -0.05 -0.04 0.88 1.04 2uwaA1 HIS 132 H 0.05 0.52 0.31 -0.55 8.41 8.75 2uwaA1 HIS 132 HA 0.04 0.23 0.90 -0.75 4.63 5.05 2uwaA1 HIS 132 HB2 0.21 0.06 0.14 -0.04 3.26 3.63 2uwaA1 HIS 132 HB3 0.09 -0.02 0.20 -0.04 3.20 3.43 2uwaA1 HIS 132 HD2 0.03 0.05 0.02 -0.04 6.97 7.02 2uwaA1 HIS 132 HE1 -0.00 -0.01 -0.10 -0.04 7.75 7.59 2uwaA1 LEU 133 H -0.02 0.20 0.21 -0.55 8.37 8.22 2uwaA1 LEU 133 HA -0.53 0.18 0.88 -0.75 4.35 4.13 2uwaA1 LEU 133 HB2 -0.74 0.10 0.13 -0.04 1.64 1.09 2uwaA1 LEU 133 HB3 -1.97 -0.08 0.05 -0.04 1.64 -0.40 2uwaA1 LEU 133 HG -0.19 -0.02 -0.27 -0.04 1.64 1.12 2uwaA1 LEU 133 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2uwaA1 LEU 133 HD23 -0.37 0.02 -0.08 -0.04 0.89 0.43 2uwaA1 TRP 134 H -1.22 0.13 0.13 -0.55 7.97 6.47 2uwaA1 TRP 134 HA -0.02 0.18 0.49 -0.75 4.62 4.51 2uwaA1 TRP 134 HB2 0.17 0.11 0.23 -0.04 3.23 3.70 2uwaA1 TRP 134 HB3 -0.54 0.05 0.07 -0.04 3.23 2.76 2uwaA1 TRP 134 HD1 0.24 0.01 -0.03 -0.04 7.22 7.39 2uwaA1 TRP 134 HE1 0.21 -0.02 -0.02 -0.04 10.20 10.33 2uwaA1 TRP 134 HE3 -0.70 0.07 0.06 -0.04 7.59 6.98 2uwaA1 TRP 134 HZ2 0.22 0.07 -0.02 -0.04 7.44 7.67 2uwaA1 TRP 134 HZ3 0.04 0.05 0.04 -0.04 7.13 7.22 2uwaA1 TRP 134 HH2 0.19 -0.00 -0.01 -0.04 7.19 7.34 2uwaA1 PHE 135 H -0.87 0.20 -0.51 -0.55 8.34 6.61 2uwaA1 PHE 135 HA -0.01 0.16 0.54 -0.75 4.62 4.56 2uwaA1 PHE 135 HB2 -0.12 -0.04 0.01 -0.04 3.15 2.96 2uwaA1 PHE 135 HB3 -0.07 0.13 -0.10 -0.04 3.06 2.96 2uwaA1 PHE 135 HD2 -0.89 0.03 -0.51 -0.04 7.28 5.88 2uwaA1 PHE 135 HE2 -0.96 0.03 -0.10 -0.04 7.38 6.31 2uwaA1 PHE 135 HZ -0.44 0.02 -0.07 -0.04 7.32 6.79 2uwaA1 ASP 136 H 0.17 0.18 0.09 -0.55 8.40 8.30 2uwaA1 ASP 136 HA -0.03 0.22 0.77 -0.75 4.63 4.84 2uwaA1 ASP 136 HB2 0.04 0.09 0.08 -0.04 2.71 2.87 2uwaA1 ASP 136 HB3 0.07 -0.01 0.21 -0.04 2.70 2.93 2uwaA1 PRO 137 HA 0.15 0.15 0.30 -0.51 4.44 4.54 2uwaA1 PRO 137 HB2 -0.36 0.00 0.05 -0.04 2.28 1.93 2uwaA1 PRO 137 HB3 -0.09 0.04 0.04 -0.04 2.02 1.97 2uwaA1 PRO 137 HG2 -0.34 0.03 -0.05 -0.04 2.03 1.63 2uwaA1 PRO 137 HG3 -0.23 0.06 0.03 -0.04 2.03 1.85 2uwaA1 PRO 137 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 2uwaA1 PRO 137 HD3 -0.26 0.38 0.27 -0.04 3.65 4.01 2uwaA1 THR 138 H -0.01 0.01 -0.58 -0.55 8.28 7.14 2uwaA1 THR 138 HA -0.12 0.27 0.82 -0.75 4.39 4.60 2uwaA1 THR 138 HB -0.02 0.03 -0.10 -0.04 4.32 4.19 2uwaA1 THR 138 HG23 0.07 -0.03 -0.38 -0.04 1.22 0.84 2uwaA1 GLN 139 H 0.03 0.35 -0.07 -0.55 8.47 8.24 2uwaA1 GLN 139 HA -0.02 0.15 0.58 -0.75 4.36 4.32 2uwaA1 GLN 139 HB2 0.06 0.08 0.10 -0.04 2.15 2.35 2uwaA1 GLN 139 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 2uwaA1 GLN 139 HG2 0.02 -0.12 -0.04 -0.04 2.40 2.22 2uwaA1 GLN 139 HG3 0.03 0.01 0.02 -0.04 2.39 2.40 2uwaA1 GLN 139 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 2uwaA1 GLN 139 HE22 -0.00 -0.11 -0.28 -0.04 7.69 7.26 2uwaA1 ASP 140 H 0.02 0.28 -0.11 -0.55 8.40 8.04 2uwaA1 ASP 140 HA -0.06 0.07 0.39 -0.75 4.63 4.28 2uwaA1 ASP 140 HB2 -0.03 0.03 -0.26 -0.04 2.71 2.41 2uwaA1 ASP 140 HB3 -0.16 0.03 -0.14 -0.04 2.70 2.39 2uwaA1 TYR 141 H 0.12 0.08 0.05 -0.55 8.29 7.98 2uwaA1 TYR 141 HA -0.06 0.27 0.45 -0.75 4.56 4.47 2uwaA1 TYR 141 HB2 -0.14 -0.04 0.00 -0.04 3.06 2.85 2uwaA1 TYR 141 HB3 -0.12 -0.04 -0.22 -0.04 2.98 2.56 2uwaA1 TYR 141 HD2 -0.09 0.01 -0.34 -0.04 7.15 6.69 2uwaA1 TYR 141 HE2 -0.05 -0.01 -0.29 -0.04 6.85 6.47 2uwaA1 HIS 142 H 0.14 0.66 0.37 -0.55 8.41 9.03 2uwaA1 HIS 142 HA -0.24 0.12 0.72 -0.75 4.63 4.47 2uwaA1 HIS 142 HB2 -0.20 0.06 0.09 -0.04 3.26 3.16 2uwaA1 HIS 142 HB3 -0.62 -0.02 0.07 -0.04 3.20 2.59 2uwaA1 HIS 142 HD2 -0.14 0.27 -0.32 -0.04 6.97 6.74 2uwaA1 HIS 142 HE1 -0.69 0.00 -0.08 -0.04 7.75 6.94 2uwaA1 ASN 143 H -0.19 0.10 0.18 -0.55 8.53 8.08 2uwaA1 ASN 143 HA -0.06 0.24 0.68 -0.75 4.76 4.88 2uwaA1 ASN 143 HB2 -0.05 0.08 0.03 -0.04 2.88 2.90 2uwaA1 ASN 143 HB3 -0.05 -0.12 0.19 -0.04 2.79 2.76 2uwaA1 ASN 143 HD21 0.21 -0.03 -0.21 -0.04 7.03 6.96 2uwaA1 ASN 143 HD22 0.07 0.09 -0.13 -0.04 7.74 7.73 2uwaA1 TYR 144 H 0.12 0.77 0.48 -0.55 8.29 9.11 2uwaA1 TYR 144 HA 0.24 0.29 0.86 -0.75 4.56 5.19 2uwaA1 TYR 144 HB2 0.13 -0.01 0.13 -0.04 3.06 3.27 2uwaA1 TYR 144 HB3 0.25 0.02 0.13 -0.04 2.98 3.34 2uwaA1 TYR 144 HD2 0.18 0.05 0.06 -0.04 7.15 7.40 2uwaA1 TYR 144 HE2 0.13 0.06 0.02 -0.04 6.85 7.02 2uwaA1 ALA 145 H 0.39 0.51 0.35 -0.55 8.40 9.12 2uwaA1 ALA 145 HA 0.21 0.26 0.91 -0.75 4.34 4.97 2uwaA1 ALA 145 HB3 -0.22 -0.03 -0.18 -0.04 1.41 0.94 2uwaA1 ILE 146 H 0.28 0.75 0.36 -0.55 8.25 9.10 2uwaA1 ILE 146 HA 0.08 0.20 0.95 -0.75 4.18 4.65 2uwaA1 ILE 146 HB 0.27 -0.02 0.15 -0.04 1.89 2.25 2uwaA1 ILE 146 HG12 0.12 0.03 -0.07 -0.04 1.49 1.53 2uwaA1 ILE 146 HG13 0.38 -0.06 -0.29 -0.04 1.21 1.19 2uwaA1 ILE 146 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 2uwaA1 ILE 146 HD13 0.19 0.00 -0.12 -0.04 0.88 0.91 2uwaA1 TYR 147 H 0.30 0.80 0.34 -0.55 8.29 9.17 2uwaA1 TYR 147 HA 0.25 0.25 1.07 -0.75 4.56 5.37 2uwaA1 TYR 147 HB2 0.46 -0.05 -0.01 -0.04 3.06 3.42 2uwaA1 TYR 147 HB3 0.40 -0.01 0.18 -0.04 2.98 3.51 2uwaA1 TYR 147 HD2 0.28 -0.07 -0.17 -0.04 7.15 7.15 2uwaA1 TYR 147 HE2 0.13 0.14 -0.18 -0.04 6.85 6.90 2uwaA1 TRP 148 H 0.00 0.70 0.29 -0.55 7.97 8.41 2uwaA1 TRP 148 HA -0.02 0.24 1.07 -0.75 4.62 5.16 2uwaA1 TRP 148 HB2 0.01 -0.03 -0.16 -0.04 3.23 3.01 2uwaA1 TRP 148 HB3 0.17 -0.04 0.03 -0.04 3.23 3.35 2uwaA1 TRP 148 HD1 -0.05 0.01 0.01 -0.04 7.22 7.15 2uwaA1 TRP 148 HE1 -0.10 0.43 -0.03 -0.04 10.20 10.46 2uwaA1 TRP 148 HE3 0.20 -0.09 -0.24 -0.04 7.59 7.41 2uwaA1 TRP 148 HZ2 0.03 -0.01 -0.30 -0.04 7.44 7.12 2uwaA1 TRP 148 HZ3 0.08 -0.06 -0.46 -0.04 7.13 6.65 2uwaA1 TRP 148 HH2 0.04 -0.00 -0.16 -0.04 7.19 7.03 2uwaA1 THR 149 H -0.02 0.68 0.40 -0.55 8.28 8.79 2uwaA1 THR 149 HA -0.50 0.19 0.81 -0.75 4.39 4.14 2uwaA1 THR 149 HB -0.15 0.09 0.21 -0.04 4.32 4.42 2uwaA1 THR 149 HG23 -0.42 -0.00 -0.16 -0.04 1.22 0.60 2uwaA1 PRO 150 HA 0.09 0.19 0.55 -0.51 4.44 4.76 2uwaA1 PRO 150 HB2 -0.07 -0.01 -0.00 -0.04 2.28 2.16 2uwaA1 PRO 150 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 2uwaA1 PRO 150 HG2 -0.09 0.03 0.07 -0.04 2.03 2.00 2uwaA1 PRO 150 HG3 -0.15 0.13 0.08 -0.04 2.03 2.04 2uwaA1 PRO 150 HD2 -0.13 0.06 0.21 -0.04 3.68 3.77 2uwaA1 PRO 150 HD3 -0.29 0.16 0.22 -0.04 3.65 3.70 2uwaA1 SER 151 H -0.05 -0.06 -0.43 -0.55 8.46 7.38 2uwaA1 SER 151 HA -0.25 0.27 1.03 -0.75 4.49 4.79 2uwaA1 SER 151 HB2 -0.05 0.02 0.09 -0.04 3.95 3.96 2uwaA1 SER 151 HB3 -0.05 0.01 -0.05 -0.04 3.93 3.80 2uwaA1 GLU 152 H 0.15 0.20 0.08 -0.55 8.60 8.48 2uwaA1 GLU 152 HA 0.30 0.19 0.72 -0.75 4.29 4.74 2uwaA1 GLU 152 HB2 0.24 0.06 -0.09 -0.04 2.09 2.25 2uwaA1 GLU 152 HB3 0.13 0.09 -0.26 -0.04 1.99 1.90 2uwaA1 GLU 152 HG2 0.21 -0.14 -0.11 -0.04 2.34 2.26 2uwaA1 GLU 152 HG3 0.38 0.02 -0.35 -0.04 2.34 2.35 2uwaA1 ILE 153 H 0.49 0.61 0.29 -0.55 8.25 9.09 2uwaA1 ILE 153 HA 0.29 0.36 1.00 -0.75 4.18 5.08 2uwaA1 ILE 153 HB 0.30 -0.01 0.22 -0.04 1.89 2.36 2uwaA1 ILE 153 HG12 0.23 -0.01 0.11 -0.04 1.49 1.78 2uwaA1 ILE 153 HG13 0.38 -0.01 -0.18 -0.04 1.21 1.36 2uwaA1 ILE 153 HG23 -0.33 -0.01 -0.09 -0.04 0.93 0.46 2uwaA1 ILE 153 HD13 -0.23 0.00 0.03 -0.04 0.88 0.63 2uwaA1 ILE 154 H 0.23 0.68 0.34 -0.55 8.25 8.96 2uwaA1 ILE 154 HA 0.14 0.30 1.04 -0.75 4.18 4.91 2uwaA1 ILE 154 HB 0.31 -0.08 0.06 -0.04 1.89 2.14 2uwaA1 ILE 154 HG12 0.14 0.04 -0.01 -0.04 1.49 1.62 2uwaA1 ILE 154 HG13 0.31 -0.08 -0.60 -0.04 1.21 0.79 2uwaA1 ILE 154 HG23 -0.46 0.02 -0.09 -0.04 0.93 0.35 2uwaA1 ILE 154 HD13 0.20 -0.02 -0.12 -0.04 0.88 0.90 2uwaA1 PHE 155 H 0.29 0.60 0.35 -0.55 8.34 9.03 2uwaA1 PHE 155 HA 0.22 0.28 1.09 -0.75 4.62 5.45 2uwaA1 PHE 155 HB2 0.10 -0.09 0.16 -0.04 3.15 3.29 2uwaA1 PHE 155 HB3 0.16 0.06 0.08 -0.04 3.06 3.32 2uwaA1 PHE 155 HD2 0.13 0.04 -0.04 -0.04 7.28 7.37 2uwaA1 PHE 155 HE2 0.06 0.03 -0.13 -0.04 7.38 7.30 2uwaA1 PHE 155 HZ -0.07 0.06 -0.04 -0.04 7.32 7.23 2uwaA1 PHE 156 H 0.48 0.65 0.35 -0.55 8.34 9.27 2uwaA1 PHE 156 HA 0.28 0.28 0.88 -0.75 4.62 5.31 2uwaA1 PHE 156 HB2 0.22 -0.06 -0.05 -0.04 3.15 3.23 2uwaA1 PHE 156 HB3 0.23 -0.13 -0.27 -0.04 3.06 2.84 2uwaA1 PHE 156 HD2 0.20 0.01 -0.52 -0.04 7.28 6.93 2uwaA1 PHE 156 HE2 0.13 0.05 -0.13 -0.04 7.38 7.39 2uwaA1 PHE 156 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.21 2uwaA1 VAL 157 H 0.44 0.82 0.19 -0.55 8.24 9.15 2uwaA1 VAL 157 HA 0.16 0.29 0.88 -0.75 4.13 4.71 2uwaA1 VAL 157 HB 0.59 0.05 0.14 -0.04 2.12 2.87 2uwaA1 VAL 157 HG13 0.03 0.00 -0.07 -0.04 0.97 0.90 2uwaA1 VAL 157 HG23 0.41 -0.00 -0.11 -0.04 0.95 1.20 2uwaA1 ASP 158 H -0.02 0.66 0.19 -0.55 8.40 8.68 2uwaA1 ASP 158 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 2uwaA1 ASP 158 HB2 0.31 0.17 -0.13 -0.04 2.71 3.01 2uwaA1 ASP 158 HB3 0.13 0.03 0.23 -0.04 2.70 3.05 2uwaA1 ASP 159 H 0.20 0.03 -0.34 -0.55 8.40 7.74 2uwaA1 ASP 159 HA 0.17 -0.06 0.12 -0.75 4.63 4.11 2uwaA1 ASP 159 HB2 0.19 0.21 -0.17 -0.04 2.71 2.89 2uwaA1 ASP 159 HB3 0.10 0.13 0.26 -0.04 2.70 3.15 2uwaA1 VAL 160 H 0.37 0.56 -0.70 -0.55 8.24 7.93 2uwaA1 VAL 160 HA 0.24 0.18 0.91 -0.75 4.13 4.71 2uwaA1 VAL 160 HB 0.40 0.05 0.14 -0.04 2.12 2.67 2uwaA1 VAL 160 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 2uwaA1 VAL 160 HG23 0.10 0.03 0.00 -0.04 0.95 1.04 2uwaA1 PRO 161 HA -0.29 0.17 0.64 -0.51 4.44 4.46 2uwaA1 PRO 161 HB2 -0.05 -0.00 -0.03 -0.04 2.28 2.15 2uwaA1 PRO 161 HB3 -0.46 -0.02 0.03 -0.04 2.02 1.52 2uwaA1 PRO 161 HG2 0.06 0.13 0.05 -0.04 2.03 2.23 2uwaA1 PRO 161 HG3 0.11 -0.02 0.06 -0.04 2.03 2.13 2uwaA1 PRO 161 HD2 0.12 0.13 0.26 -0.04 3.68 4.15 2uwaA1 PRO 161 HD3 0.26 0.25 0.30 -0.04 3.65 4.42 2uwaA1 ILE 162 H 0.12 0.58 0.39 -0.55 8.25 8.80 2uwaA1 ILE 162 HA 0.18 0.22 0.95 -0.75 4.18 4.78 2uwaA1 ILE 162 HB 0.23 0.00 0.07 -0.04 1.89 2.16 2uwaA1 ILE 162 HG12 0.27 0.01 -0.16 -0.04 1.49 1.57 2uwaA1 ILE 162 HG13 0.15 -0.00 -0.25 -0.04 1.21 1.07 2uwaA1 ILE 162 HG23 0.43 0.02 -0.09 -0.04 0.93 1.25 2uwaA1 ILE 162 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.88 2uwaA1 ARG 163 H 0.14 0.24 0.22 -0.55 8.46 8.51 2uwaA1 ARG 163 HA 0.14 0.13 0.56 -0.75 4.34 4.41 2uwaA1 ARG 163 HB2 0.07 0.17 -0.13 -0.04 1.90 1.97 2uwaA1 ARG 163 HB3 0.23 -0.12 -0.02 -0.04 1.80 1.85 2uwaA1 ARG 163 HG2 0.36 -0.03 -0.39 -0.04 1.67 1.56 2uwaA1 ARG 163 HG3 0.17 0.06 0.02 -0.04 1.67 1.88 2uwaA1 ARG 163 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 2uwaA1 ARG 163 HD3 -0.28 -0.07 -0.10 -0.04 3.22 2.73 2uwaA1 ARG 164 H 0.16 0.27 0.17 -0.55 8.46 8.51 2uwaA1 ARG 164 HA 0.23 0.27 1.03 -0.75 4.34 5.11 2uwaA1 ARG 164 HB2 0.10 -0.04 0.02 -0.04 1.90 1.94 2uwaA1 ARG 164 HB3 0.11 0.00 0.12 -0.04 1.80 1.99 2uwaA1 ARG 164 HG2 0.13 0.03 -0.26 -0.04 1.67 1.53 2uwaA1 ARG 164 HG3 0.18 0.06 -0.02 -0.04 1.67 1.85 2uwaA1 ARG 164 HD2 0.10 -0.06 -0.04 -0.04 3.22 3.18 2uwaA1 ARG 164 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 2uwaA1 TYR 165 H 0.37 0.79 0.26 -0.55 8.29 9.16 2uwaA1 TYR 165 HA 0.19 0.21 0.87 -0.75 4.56 5.07 2uwaA1 TYR 165 HB2 0.29 -0.03 -0.06 -0.04 3.06 3.22 2uwaA1 TYR 165 HB3 0.26 -0.09 0.23 -0.04 2.98 3.33 2uwaA1 TYR 165 HD2 0.27 -0.07 -0.03 -0.04 7.15 7.28 2uwaA1 TYR 165 HE2 0.21 0.02 0.05 -0.04 6.85 7.09 2uwaA1 PRO 166 HA 0.08 0.06 0.65 -0.51 4.44 4.73 2uwaA1 PRO 166 HB2 -0.05 0.12 -0.07 -0.04 2.28 2.24 2uwaA1 PRO 166 HB3 0.01 -0.05 0.06 -0.04 2.02 2.01 2uwaA1 PRO 166 HG2 -0.10 0.04 -0.01 -0.04 2.03 1.92 2uwaA1 PRO 166 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 2uwaA1 PRO 166 HD2 -0.13 0.11 0.21 -0.04 3.68 3.83 2uwaA1 PRO 166 HD3 0.04 0.15 -0.05 -0.04 3.65 3.74 2uwaA1 ARG 167 H -0.25 0.61 0.20 -0.55 8.46 8.48 2uwaA1 ARG 167 HA -0.23 0.04 0.58 -0.75 4.34 3.97 2uwaA1 ARG 167 HB2 -1.62 0.01 -0.13 -0.04 1.90 0.11 2uwaA1 ARG 167 HB3 -0.44 0.01 0.19 -0.04 1.80 1.52 2uwaA1 ARG 167 HG2 -0.20 -0.09 -0.37 -0.04 1.67 0.96 2uwaA1 ARG 167 HG3 -0.33 -0.01 -0.17 -0.04 1.67 1.12 2uwaA1 ARG 167 HD2 -0.48 0.10 -0.04 -0.04 3.22 2.76 2uwaA1 ARG 167 HD3 -0.30 0.04 0.08 -0.04 3.22 3.00 2uwaA1 LYS 168 H -0.02 0.13 0.15 -0.55 8.42 8.12 2uwaA1 LYS 168 HA -0.05 0.20 0.87 -0.75 4.32 4.58 2uwaA1 LYS 168 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.82 2uwaA1 LYS 168 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.73 2uwaA1 LYS 168 HG2 -0.06 -0.01 -0.15 -0.04 1.46 1.20 2uwaA1 LYS 168 HG3 -0.10 0.13 -0.13 -0.04 1.46 1.31 2uwaA1 LYS 168 HD2 -0.05 0.04 0.11 -0.04 1.69 1.75 2uwaA1 LYS 168 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2uwaA1 LYS 168 HE2 -0.04 -0.09 0.00 -0.04 2.99 2.81 2uwaA1 LYS 168 HE3 -0.07 -0.00 0.04 -0.04 2.99 2.91 2uwaA1 SER 169 H 0.05 0.20 0.11 -0.55 8.46 8.27 2uwaA1 SER 169 HA 0.02 0.15 0.37 -0.75 4.49 4.28 2uwaA1 SER 169 HB2 0.04 -0.06 0.10 -0.04 3.95 4.00 2uwaA1 SER 169 HB3 0.03 0.21 -0.09 -0.04 3.93 4.04 2uwaA1 ASP 170 H 0.05 0.19 0.10 -0.55 8.40 8.19 2uwaA1 ASP 170 HA 0.13 0.16 0.43 -0.75 4.63 4.59 2uwaA1 ASP 170 HB2 0.05 -0.05 0.14 -0.04 2.71 2.81 2uwaA1 ASP 170 HB3 0.07 0.06 0.00 -0.04 2.70 2.79 2uwaA1 ALA 171 H 0.07 0.05 -0.15 -0.55 8.40 7.82 2uwaA1 ALA 171 HA 0.07 0.10 0.31 -0.75 4.34 4.06 2uwaA1 ALA 171 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2uwaA1 THR 172 H 0.14 0.15 -0.53 -0.55 8.28 7.49 2uwaA1 THR 172 HA 0.14 0.22 0.82 -0.75 4.39 4.82 2uwaA1 THR 172 HB 0.23 0.01 0.14 -0.04 4.32 4.66 2uwaA1 THR 172 HG23 0.10 -0.02 -0.13 -0.04 1.22 1.13 2uwaA1 PHE 173 H 0.25 0.43 -0.25 -0.55 8.34 8.22 2uwaA1 PHE 173 HA 0.29 0.20 0.85 -0.75 4.62 5.20 2uwaA1 PHE 173 HB2 0.15 -0.11 -0.19 -0.04 3.15 2.97 2uwaA1 PHE 173 HB3 0.14 -0.01 -0.04 -0.04 3.06 3.10 2uwaA1 PHE 173 HD2 0.26 0.01 -0.32 -0.04 7.28 7.18 2uwaA1 PHE 173 HE2 0.26 0.08 -0.12 -0.04 7.38 7.56 2uwaA1 PHE 173 HZ 0.26 0.02 -0.26 -0.04 7.32 7.30 2uwaA1 PRO 174 HA 0.02 -0.06 0.58 -0.51 4.44 4.47 2uwaA1 PRO 174 HB2 -0.24 0.07 0.04 -0.04 2.28 2.10 2uwaA1 PRO 174 HB3 -0.21 -0.07 0.04 -0.04 2.02 1.74 2uwaA1 PRO 174 HG2 -0.45 0.02 0.03 -0.04 2.03 1.58 2uwaA1 PRO 174 HG3 -0.26 0.08 0.02 -0.04 2.03 1.82 2uwaA1 PRO 174 HD2 -1.35 0.13 0.11 -0.04 3.68 2.53 2uwaA1 PRO 174 HD3 -0.34 0.18 0.12 -0.04 3.65 3.58 2uwaA1 LEU 175 H 0.16 0.06 0.22 -0.55 8.37 8.27 2uwaA1 LEU 175 HA 0.36 0.23 0.77 -0.75 4.35 4.96 2uwaA1 LEU 175 HB2 0.15 -0.01 0.09 -0.04 1.64 1.83 2uwaA1 LEU 175 HB3 0.15 -0.04 0.17 -0.04 1.64 1.89 2uwaA1 LEU 175 HG 0.41 0.14 -0.40 -0.04 1.64 1.75 2uwaA1 LEU 175 HD13 0.14 -0.02 0.03 -0.04 0.93 1.04 2uwaA1 LEU 175 HD23 0.28 0.03 -0.05 -0.04 0.89 1.10 2uwaA1 ARG 176 H 0.24 0.05 -0.00 -0.55 8.46 8.20 2uwaA1 ARG 176 HA 0.18 0.24 0.93 -0.75 4.34 4.94 2uwaA1 ARG 176 HB2 0.09 -0.09 0.03 -0.04 1.90 1.88 2uwaA1 ARG 176 HB3 0.16 0.06 0.10 -0.04 1.80 2.08 2uwaA1 ARG 176 HG2 0.01 0.11 -0.07 -0.04 1.67 1.68 2uwaA1 ARG 176 HG3 0.01 -0.15 -0.24 -0.04 1.67 1.26 2uwaA1 ARG 176 HD2 -0.65 0.03 0.00 -0.04 3.22 2.57 2uwaA1 ARG 176 HD3 -0.25 0.02 -0.02 -0.04 3.22 2.93 2uwaA1 PRO 177 HA 0.39 0.28 0.51 -0.51 4.44 5.11 2uwaA1 PRO 177 HB2 0.03 -0.06 -0.03 -0.04 2.28 2.18 2uwaA1 PRO 177 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.91 2uwaA1 PRO 177 HG2 0.08 0.00 0.04 -0.04 2.03 2.11 2uwaA1 PRO 177 HG3 0.09 0.07 0.03 -0.04 2.03 2.19 2uwaA1 PRO 177 HD2 0.25 0.06 0.18 -0.04 3.68 4.13 2uwaA1 PRO 177 HD3 0.16 0.17 0.23 -0.04 3.65 4.17 2uwaA1 LEU 178 H 0.15 0.62 0.35 -0.55 8.37 8.95 2uwaA1 LEU 178 HA 0.03 0.11 0.73 -0.75 4.35 4.47 2uwaA1 LEU 178 HB2 -0.42 0.01 -0.05 -0.04 1.64 1.15 2uwaA1 LEU 178 HB3 -0.27 -0.02 -0.05 -0.04 1.64 1.25 2uwaA1 LEU 178 HG -0.41 0.26 -0.45 -0.04 1.64 0.99 2uwaA1 LEU 178 HD13 -1.58 -0.02 -0.21 -0.04 0.93 -0.92 2uwaA1 LEU 178 HD23 -0.10 -0.04 -0.33 -0.04 0.89 0.38 2uwaA1 TRP 179 H 0.32 0.57 0.36 -0.55 7.97 8.68 2uwaA1 TRP 179 HA -0.06 0.19 0.98 -0.75 4.62 4.97 2uwaA1 TRP 179 HB2 -0.24 -0.03 0.08 -0.04 3.23 3.00 2uwaA1 TRP 179 HB3 -0.42 0.07 0.14 -0.04 3.23 2.98 2uwaA1 TRP 179 HD1 0.04 0.03 0.12 -0.04 7.22 7.37 2uwaA1 TRP 179 HE1 -0.05 -0.01 -0.09 -0.04 10.20 10.01 2uwaA1 TRP 179 HE3 -0.17 0.15 -0.21 -0.04 7.59 7.31 2uwaA1 TRP 179 HZ2 -0.06 -0.01 -0.07 -0.04 7.44 7.26 2uwaA1 TRP 179 HZ3 -0.12 0.29 -0.39 -0.04 7.13 6.88 2uwaA1 TRP 179 HH2 -0.08 0.00 -0.05 -0.04 7.19 7.03 2uwaA1 VAL 180 H 0.02 0.18 0.28 -0.55 8.24 8.17 2uwaA1 VAL 180 HA -0.27 0.26 0.99 -0.75 4.13 4.36 2uwaA1 VAL 180 HB 0.18 -0.07 0.11 -0.04 2.12 2.30 2uwaA1 VAL 180 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.80 2uwaA1 VAL 180 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.73 2uwaA1 TYR 181 H -0.46 0.85 0.47 -0.55 8.29 8.60 2uwaA1 TYR 181 HA -0.41 0.27 0.96 -0.75 4.56 4.62 2uwaA1 TYR 181 HB2 -1.98 -0.07 -0.07 -0.04 3.06 0.90 2uwaA1 TYR 181 HB3 -0.70 0.03 0.05 -0.04 2.98 2.32 2uwaA1 TYR 181 HD2 -0.28 0.08 -0.14 -0.04 7.15 6.77 2uwaA1 TYR 181 HE2 -0.07 0.05 -0.08 -0.04 6.85 6.71 2uwaA1 GLY 182 H -1.18 0.43 0.32 -0.55 8.43 7.45 2uwaA1 GLY 182 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 2uwaA1 GLY 182 HA3 -0.64 0.09 0.46 -0.51 4.01 3.41 2uwaA1 SER 183 H 0.33 0.33 0.29 -0.55 8.46 8.86 2uwaA1 SER 183 HA 0.07 0.18 0.76 -0.75 4.49 4.75 2uwaA1 SER 183 HB2 0.42 0.10 0.09 -0.04 3.95 4.52 2uwaA1 SER 183 HB3 0.27 0.01 -0.16 -0.04 3.93 4.00 2uwaA1 VAL 184 H 0.19 0.57 0.35 -0.55 8.24 8.79 2uwaA1 VAL 184 HA 0.34 0.41 0.84 -0.75 4.13 4.95 2uwaA1 VAL 184 HB 0.23 -0.07 0.05 -0.04 2.12 2.29 2uwaA1 VAL 184 HG13 0.23 0.04 -0.08 -0.04 0.97 1.12 2uwaA1 VAL 184 HG23 0.31 -0.01 -0.09 -0.04 0.95 1.12 2uwaA1 TRP 185 H 0.12 0.58 0.31 -0.55 7.97 8.42 2uwaA1 TRP 185 HA 0.25 0.10 0.77 -0.75 4.62 4.99 2uwaA1 TRP 185 HB2 0.20 -0.01 0.06 -0.04 3.23 3.43 2uwaA1 TRP 185 HB3 0.41 0.07 -0.24 -0.04 3.23 3.43 2uwaA1 TRP 185 HD1 0.20 -0.03 -0.31 -0.04 7.22 7.04 2uwaA1 TRP 185 HE1 0.09 0.01 -0.20 -0.04 10.20 10.06 2uwaA1 TRP 185 HE3 0.06 0.08 -0.24 -0.04 7.59 7.45 2uwaA1 TRP 185 HZ2 0.22 0.01 -0.14 -0.04 7.44 7.50 2uwaA1 TRP 185 HZ3 0.11 0.03 -0.06 -0.04 7.13 7.18 2uwaA1 TRP 185 HH2 0.41 0.02 -0.09 -0.04 7.19 7.49 2uwaA1 ASP 186 H 0.38 0.18 0.13 -0.55 8.40 8.55 2uwaA1 ASP 186 HA -0.19 0.15 0.67 -0.75 4.63 4.52 2uwaA1 ASP 186 HB2 0.25 0.04 0.04 -0.04 2.71 2.99 2uwaA1 ASP 186 HB3 0.21 0.03 0.20 -0.04 2.70 3.10 2uwaA1 ALA 187 H -0.65 0.72 0.38 -0.55 8.40 8.30 2uwaA1 ALA 187 HA -0.30 0.17 0.84 -0.75 4.34 4.29 2uwaA1 ALA 187 HB3 -1.62 0.01 0.06 -0.04 1.41 -0.18 2uwaA1 SER 188 H -0.15 0.17 -0.22 -0.55 8.46 7.71 2uwaA1 SER 188 HA -0.24 -0.02 0.33 -0.75 4.49 3.81 2uwaA1 SER 188 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 2uwaA1 SER 188 HB3 -0.04 0.11 0.05 -0.04 3.93 4.00 2uwaA1 SER 189 H -0.02 0.04 -0.41 -0.55 8.46 7.52 2uwaA1 SER 189 HA 0.05 0.10 0.32 -0.75 4.49 4.21 2uwaA1 SER 189 HB2 0.15 -0.04 0.03 -0.04 3.95 4.05 2uwaA1 SER 189 HB3 0.39 -0.02 -0.05 -0.04 3.93 4.20 2uwaA1 TRP 190 H -0.31 0.23 -0.23 -0.55 7.97 7.11 2uwaA1 TRP 190 HA -0.05 0.22 0.50 -0.75 4.62 4.54 2uwaA1 TRP 190 HB2 -0.04 -0.01 -0.05 -0.04 3.23 3.09 2uwaA1 TRP 190 HB3 -0.03 0.06 -0.33 -0.04 3.23 2.89 2uwaA1 TRP 190 HD1 0.02 -0.06 -0.13 -0.04 7.22 7.01 2uwaA1 TRP 190 HE1 0.21 -0.02 -0.06 -0.04 10.20 10.28 2uwaA1 TRP 190 HE3 -0.05 -0.01 -0.27 -0.04 7.59 7.22 2uwaA1 TRP 190 HZ2 0.25 -0.02 -0.11 -0.04 7.44 7.51 2uwaA1 TRP 190 HZ3 -0.04 0.02 -0.12 -0.04 7.13 6.95 2uwaA1 TRP 190 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.05 2uwaA1 ALA 191 H -0.71 0.39 0.08 -0.55 8.40 7.62 2uwaA1 ALA 191 HA -0.98 0.06 0.10 -0.75 4.34 2.76 2uwaA1 ALA 191 HB3 -0.81 -0.04 -0.06 -0.04 1.41 0.46 2uwaA1 THR 192 H -0.21 0.17 -0.17 -0.55 8.28 7.52 2uwaA1 THR 192 HA -0.11 0.29 0.82 -0.75 4.39 4.63 2uwaA1 THR 192 HB -0.09 0.21 0.10 -0.04 4.32 4.51 2uwaA1 THR 192 HG23 -0.11 0.02 -0.13 -0.04 1.22 0.96 2uwaA1 GLU 193 H -0.00 0.27 0.14 -0.55 8.60 8.47 2uwaA1 GLU 193 HA 0.03 0.09 0.31 -0.75 4.29 3.97 2uwaA1 GLU 193 HB2 0.09 -0.01 0.04 -0.04 2.09 2.17 2uwaA1 GLU 193 HB3 0.04 0.05 0.16 -0.04 1.99 2.21 2uwaA1 GLU 193 HG2 0.12 -0.06 -0.12 -0.04 2.34 2.23 2uwaA1 GLU 193 HG3 0.34 0.02 -0.06 -0.04 2.34 2.61 2uwaA1 ASN 194 H 0.03 0.20 -0.30 -0.55 8.53 7.92 2uwaA1 ASN 194 HA 0.11 0.18 0.26 -0.75 4.76 4.56 2uwaA1 ASN 194 HB2 0.01 0.11 -0.02 -0.04 2.88 2.94 2uwaA1 ASN 194 HB3 0.04 0.00 0.14 -0.04 2.79 2.93 2uwaA1 ASN 194 HD21 -0.01 0.00 -0.09 -0.04 7.03 6.89 2uwaA1 ASN 194 HD22 -0.00 0.05 -0.14 -0.04 7.74 7.60 2uwaA1 GLY 195 H -0.03 0.06 -0.74 -0.55 8.43 7.18 2uwaA1 GLY 195 HA2 -0.05 0.05 0.01 -0.51 4.01 3.50 2uwaA1 GLY 195 HA3 -0.00 0.29 0.39 -0.51 4.01 4.18 2uwaA1 LYS 196 H -0.08 0.43 -0.29 -0.55 8.42 7.92 2uwaA1 LYS 196 HA -0.19 0.02 0.35 -0.75 4.32 3.75 2uwaA1 LYS 196 HB2 -0.19 0.07 0.10 -0.04 1.87 1.80 2uwaA1 LYS 196 HB3 -0.33 -0.04 0.09 -0.04 1.79 1.46 2uwaA1 LYS 196 HG2 -1.49 -0.05 -0.21 -0.04 1.46 -0.34 2uwaA1 LYS 196 HG3 -0.47 -0.02 0.02 -0.04 1.46 0.96 2uwaA1 LYS 196 HD2 -0.21 -0.04 -0.01 -0.04 1.69 1.39 2uwaA1 LYS 196 HD3 -0.17 0.04 0.01 -0.04 1.68 1.52 2uwaA1 LYS 196 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 2uwaA1 LYS 196 HE3 -0.11 -0.00 -0.04 -0.04 2.99 2.79 2uwaA1 TYR 197 H -0.04 0.30 -0.18 -0.55 8.29 7.81 2uwaA1 TYR 197 HA 0.01 0.15 0.81 -0.75 4.56 4.78 2uwaA1 TYR 197 HB2 -0.16 -0.09 -0.06 -0.04 3.06 2.71 2uwaA1 TYR 197 HB3 -0.06 0.00 -0.07 -0.04 2.98 2.81 2uwaA1 TYR 197 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 2uwaA1 TYR 197 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 2uwaA1 LYS 198 H 0.14 0.17 0.02 -0.55 8.42 8.19 2uwaA1 LYS 198 HA -0.05 0.10 0.69 -0.75 4.32 4.32 2uwaA1 LYS 198 HB2 0.05 0.02 -0.04 -0.04 1.87 1.85 2uwaA1 LYS 198 HB3 0.02 -0.11 0.04 -0.04 1.79 1.69 2uwaA1 LYS 198 HG2 -0.03 0.16 -0.18 -0.04 1.46 1.37 2uwaA1 LYS 198 HG3 -0.01 0.12 -0.41 -0.04 1.46 1.12 2uwaA1 LYS 198 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.57 2uwaA1 LYS 198 HD3 0.02 -0.11 -0.08 -0.04 1.68 1.47 2uwaA1 LYS 198 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.79 2uwaA1 LYS 198 HE3 0.00 -0.07 -0.23 -0.04 2.99 2.65 2uwaA1 ALA 199 H -0.06 -0.01 0.05 -0.55 8.40 7.82 2uwaA1 ALA 199 HA -0.14 0.31 0.31 -0.75 4.34 4.06 2uwaA1 ALA 199 HB3 -0.32 -0.03 -0.02 -0.04 1.41 1.00 2uwaA1 ASP 200 H 0.12 0.26 0.05 -0.55 8.40 8.28 2uwaA1 ASP 200 HA 0.09 0.13 0.77 -0.75 4.63 4.87 2uwaA1 ASP 200 HB2 -0.05 0.15 -0.02 -0.04 2.71 2.75 2uwaA1 ASP 200 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 2uwaA1 TYR 201 H 0.30 0.24 0.01 -0.55 8.29 8.29 2uwaA1 TYR 201 HA 0.34 0.13 0.26 -0.75 4.56 4.53 2uwaA1 TYR 201 HB2 0.10 0.05 0.07 -0.04 3.06 3.24 2uwaA1 TYR 201 HB3 0.11 -0.02 0.12 -0.04 2.98 3.16 2uwaA1 TYR 201 HD2 0.21 -0.01 -0.09 -0.04 7.15 7.21 2uwaA1 TYR 201 HE2 0.21 0.04 -0.28 -0.04 6.85 6.77 2uwaA1 ARG 202 H -0.00 0.05 -0.40 -0.55 8.46 7.55 2uwaA1 ARG 202 HA -0.10 0.09 0.55 -0.75 4.34 4.13 2uwaA1 ARG 202 HB2 -0.52 0.00 0.00 -0.04 1.90 1.34 2uwaA1 ARG 202 HB3 -0.40 0.05 0.04 -0.04 1.80 1.46 2uwaA1 ARG 202 HG2 -0.09 0.02 0.04 -0.04 1.67 1.59 2uwaA1 ARG 202 HG3 -0.09 -0.08 0.02 -0.04 1.67 1.48 2uwaA1 ARG 202 HD2 -0.21 0.03 0.01 -0.04 3.22 3.01 2uwaA1 ARG 202 HD3 -0.10 0.00 0.01 -0.04 3.22 3.10 2uwaA1 TYR 203 H 0.03 0.34 -0.21 -0.55 8.29 7.90 2uwaA1 TYR 203 HA -0.08 0.15 0.68 -0.75 4.56 4.56 2uwaA1 TYR 203 HB2 0.25 0.08 0.11 -0.04 3.06 3.47 2uwaA1 TYR 203 HB3 0.08 0.07 0.21 -0.04 2.98 3.30 2uwaA1 TYR 203 HD2 -0.07 0.08 0.08 -0.04 7.15 7.20 2uwaA1 TYR 203 HE2 -0.31 -0.01 0.02 -0.04 6.85 6.51 2uwaA1 GLN 204 H -0.10 0.27 -0.43 -0.55 8.47 7.67 2uwaA1 GLN 204 HA -1.03 0.02 0.26 -0.75 4.36 2.86 2uwaA1 GLN 204 HB2 0.06 -0.09 0.22 -0.04 2.15 2.29 2uwaA1 GLN 204 HB3 0.16 -0.10 0.16 -0.04 2.02 2.20 2uwaA1 GLN 204 HG2 -0.01 0.14 0.04 -0.04 2.40 2.54 2uwaA1 GLN 204 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.12 2uwaA1 GLN 204 HE21 0.07 -0.09 0.02 -0.04 6.97 6.93 2uwaA1 GLN 204 HE22 0.04 0.07 0.01 -0.04 7.69 7.76 2uwaA1 PRO 205 HA -0.09 0.07 0.50 -0.51 4.44 4.42 2uwaA1 PRO 205 HB2 -0.00 0.00 -0.10 -0.04 2.28 2.14 2uwaA1 PRO 205 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 2uwaA1 PRO 205 HG2 -0.22 0.02 -0.02 -0.04 2.03 1.77 2uwaA1 PRO 205 HG3 -0.37 -0.00 0.02 -0.04 2.03 1.64 2uwaA1 PRO 205 HD2 -0.17 0.13 0.31 -0.04 3.68 3.91 2uwaA1 PRO 205 HD3 -0.15 0.04 0.19 -0.04 3.65 3.68 2uwaA1 PHE 206 H 0.25 0.63 0.33 -0.55 8.34 9.00 2uwaA1 PHE 206 HA 0.08 0.23 0.92 -0.75 4.62 5.10 2uwaA1 PHE 206 HB2 0.14 -0.13 0.19 -0.04 3.15 3.31 2uwaA1 PHE 206 HB3 0.07 0.04 0.03 -0.04 3.06 3.16 2uwaA1 PHE 206 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 2uwaA1 PHE 206 HE2 -0.15 0.08 -0.12 -0.04 7.38 7.15 2uwaA1 PHE 206 HZ -0.00 0.12 -0.22 -0.04 7.32 7.18 2uwaA1 VAL 207 H 0.15 0.23 0.14 -0.55 8.24 8.20 2uwaA1 VAL 207 HA 0.30 0.22 0.74 -0.75 4.13 4.64 2uwaA1 VAL 207 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2uwaA1 VAL 207 HG13 0.11 0.01 -0.20 -0.04 0.97 0.84 2uwaA1 VAL 207 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 2uwaA1 GLY 208 H 0.27 0.75 0.43 -0.55 8.43 9.34 2uwaA1 GLY 208 HA2 0.02 0.24 0.95 -0.51 4.01 4.71 2uwaA1 GLY 208 HA3 0.23 -0.05 0.37 -0.51 4.01 4.05 2uwaA1 LYS 209 H -0.12 0.57 0.32 -0.55 8.42 8.64 2uwaA1 LYS 209 HA 0.25 0.29 1.14 -0.75 4.32 5.25 2uwaA1 LYS 209 HB2 -0.20 -0.02 0.13 -0.04 1.87 1.75 2uwaA1 LYS 209 HB3 0.22 -0.01 0.03 -0.04 1.79 1.99 2uwaA1 LYS 209 HG2 0.11 0.03 -0.01 -0.04 1.46 1.55 2uwaA1 LYS 209 HG3 0.02 -0.03 -0.35 -0.04 1.46 1.06 2uwaA1 LYS 209 HD2 -0.10 0.03 -0.12 -0.04 1.69 1.47 2uwaA1 LYS 209 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.61 2uwaA1 LYS 209 HE2 -0.00 0.00 -0.12 -0.04 2.99 2.83 2uwaA1 LYS 209 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2uwaA1 TYR 210 H 0.37 0.65 0.34 -0.55 8.29 9.10 2uwaA1 TYR 210 HA 0.06 0.40 1.13 -0.75 4.56 5.40 2uwaA1 TYR 210 HB2 0.19 -0.11 0.09 -0.04 3.06 3.19 2uwaA1 TYR 210 HB3 -0.09 0.03 0.00 -0.04 2.98 2.88 2uwaA1 TYR 210 HD2 0.24 0.00 -0.26 -0.04 7.15 7.10 2uwaA1 TYR 210 HE2 0.42 0.04 -0.10 -0.04 6.85 7.16 2uwaA1 GLU 211 H -0.18 0.76 0.36 -0.55 8.60 8.99 2uwaA1 GLU 211 HA -0.36 0.11 0.63 -0.75 4.29 3.93 2uwaA1 GLU 211 HB2 -0.25 -0.03 0.12 -0.04 2.09 1.89 2uwaA1 GLU 211 HB3 -0.14 -0.00 0.19 -0.04 1.99 1.99 2uwaA1 GLU 211 HG2 -0.43 -0.01 -0.33 -0.04 2.34 1.53 2uwaA1 GLU 211 HG3 -0.73 0.01 -0.11 -0.04 2.34 1.47 2uwaA1 ASP 212 H -0.11 0.17 0.15 -0.55 8.40 8.06 2uwaA1 ASP 212 HA -0.01 0.06 0.35 -0.75 4.63 4.27 2uwaA1 ASP 212 HB2 -0.14 0.00 -0.12 -0.04 2.71 2.41 2uwaA1 ASP 212 HB3 -0.06 0.06 0.12 -0.04 2.70 2.78 2uwaA1 PHE 213 H 0.19 0.25 0.01 -0.55 8.34 8.24 2uwaA1 PHE 213 HA 0.17 0.23 0.60 -0.75 4.62 4.88 2uwaA1 PHE 213 HB2 0.21 -0.03 -0.05 -0.04 3.15 3.24 2uwaA1 PHE 213 HB3 0.39 0.04 -0.07 -0.04 3.06 3.38 2uwaA1 PHE 213 HD2 0.20 0.14 -0.07 -0.04 7.28 7.51 2uwaA1 PHE 213 HE2 0.03 0.05 -0.00 -0.04 7.38 7.41 2uwaA1 PHE 213 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 2uwaA1 LYS 214 H 0.35 0.70 0.33 -0.55 8.42 9.25 2uwaA1 LYS 214 HA 0.19 0.23 0.82 -0.75 4.32 4.81 2uwaA1 LYS 214 HB2 0.32 -0.08 0.01 -0.04 1.87 2.08 2uwaA1 LYS 214 HB3 0.31 -0.07 -0.09 -0.04 1.79 1.90 2uwaA1 LYS 214 HG2 0.07 0.07 -0.30 -0.04 1.46 1.26 2uwaA1 LYS 214 HG3 0.11 0.06 -0.53 -0.04 1.46 1.06 2uwaA1 LYS 214 HD2 0.14 -0.11 -0.14 -0.04 1.69 1.54 2uwaA1 LYS 214 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2uwaA1 LYS 214 HE2 0.02 0.01 -0.14 -0.04 2.99 2.83 2uwaA1 LYS 214 HE3 -0.01 -0.15 -0.10 -0.04 2.99 2.69 2uwaA1 LEU 215 H 0.13 0.27 -0.01 -0.55 8.37 8.21 2uwaA1 LEU 215 HA -0.02 0.26 0.86 -0.75 4.35 4.70 2uwaA1 LEU 215 HB2 0.08 0.01 0.15 -0.04 1.64 1.84 2uwaA1 LEU 215 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 2uwaA1 LEU 215 HG 0.25 -0.04 -0.43 -0.04 1.64 1.37 2uwaA1 LEU 215 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2uwaA1 LEU 215 HD23 0.20 0.02 0.04 -0.04 0.89 1.10 2uwaA1 GLY 216 H 0.04 0.47 0.04 -0.55 8.43 8.43 2uwaA1 GLY 216 HA2 -0.01 0.16 0.76 -0.51 4.01 4.40 2uwaA1 GLY 216 HA3 -0.01 -0.03 0.46 -0.51 4.01 3.92 2uwaA1 SER 217 H -0.03 0.41 0.06 -0.55 8.46 8.35 2uwaA1 SER 217 HA -0.13 0.10 0.93 -0.75 4.49 4.63 2uwaA1 SER 217 HB2 -0.33 0.01 -0.17 -0.04 3.95 3.42 2uwaA1 SER 217 HB3 -0.27 0.18 0.03 -0.04 3.93 3.83 2uwaA1 CYS 218 H 0.10 0.72 0.24 -0.55 8.50 9.01 2uwaA1 CYS 218 HA 0.09 0.10 0.92 -0.75 4.58 4.94 2uwaA1 CYS 218 HB2 0.01 -0.04 0.04 -0.04 2.97 2.94 2uwaA1 CYS 218 HB3 0.02 0.13 -0.06 -0.04 2.97 3.01 2uwaA1 THR 219 H 0.07 0.12 0.13 -0.55 8.28 8.05 2uwaA1 THR 219 HA -0.15 0.23 0.70 -0.75 4.39 4.42 2uwaA1 THR 219 HB -0.20 -0.02 0.20 -0.04 4.32 4.26 2uwaA1 THR 219 HG23 -0.22 0.03 0.02 -0.04 1.22 1.01 2uwaA1 VAL 220 H -0.17 0.34 0.19 -0.55 8.24 8.05 2uwaA1 VAL 220 HA -0.02 0.08 0.19 -0.75 4.13 3.63 2uwaA1 VAL 220 HB -0.10 -0.05 0.08 -0.04 2.12 2.00 2uwaA1 VAL 220 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2uwaA1 VAL 220 HG23 -0.13 0.04 -0.21 -0.04 0.95 0.61 2uwaA1 GLU 221 H -0.07 -0.00 -0.19 -0.55 8.60 7.80 2uwaA1 GLU 221 HA -0.02 0.28 0.73 -0.75 4.29 4.53 2uwaA1 GLU 221 HB2 -0.04 -0.06 0.05 -0.04 2.09 2.00 2uwaA1 GLU 221 HB3 -0.02 0.01 0.14 -0.04 1.99 2.07 2uwaA1 GLU 221 HG2 -0.02 0.08 -0.06 -0.04 2.34 2.31 2uwaA1 GLU 221 HG3 -0.03 -0.07 -0.15 -0.04 2.34 2.04 2uwaA1 ALA 222 H -0.02 0.30 -0.47 -0.55 8.40 7.66 2uwaA1 ALA 222 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 2uwaA1 ALA 222 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2uwaA1 ALA 223 H -0.00 0.03 0.16 -0.55 8.40 8.04 2uwaA1 ALA 223 HA -0.01 0.11 0.45 -0.75 4.34 4.15 2uwaA1 ALA 223 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2uwaA1 SER 224 H -0.01 0.12 0.18 -0.55 8.46 8.21 2uwaA1 SER 224 HA -0.01 0.19 0.37 -0.75 4.49 4.29 2uwaA1 SER 224 HB2 -0.01 0.04 0.09 -0.04 3.95 4.04 2uwaA1 SER 224 HB3 -0.01 0.03 0.13 -0.04 3.93 4.05 2uwaA1 SER 225 H -0.00 -0.08 -0.42 -0.55 8.46 7.41 2uwaA1 SER 225 HA -0.00 0.13 0.47 -0.75 4.49 4.34 2uwaA1 SER 225 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2uwaA1 SER 225 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2uwaA1 CYS 226 H -0.00 0.49 -0.37 -0.55 8.50 8.07 2uwaA1 CYS 226 HA 0.00 -0.05 0.43 -0.75 4.58 4.21 2uwaA1 CYS 226 HB2 0.00 -0.13 0.06 -0.04 2.97 2.86 2uwaA1 CYS 226 HB3 -0.00 0.10 -0.03 -0.04 2.97 3.00 2uwaA1 ASN 227 H 0.00 0.15 0.17 -0.55 8.53 8.30 2uwaA1 ASN 227 HA -0.01 0.20 0.72 -0.75 4.76 4.92 2uwaA1 ASN 227 HB2 0.01 -0.07 0.03 -0.04 2.88 2.81 2uwaA1 ASN 227 HB3 0.02 0.05 0.00 -0.04 2.79 2.82 2uwaA1 ASN 227 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 2uwaA1 ASN 227 HD22 0.00 -0.07 -0.04 -0.04 7.74 7.59 2uwaA1 PRO 228 HA -0.00 0.06 0.39 -0.51 4.44 4.38 2uwaA1 PRO 228 HB2 0.13 0.14 -0.13 -0.04 2.28 2.38 2uwaA1 PRO 228 HB3 -0.05 -0.11 0.06 -0.04 2.02 1.88 2uwaA1 PRO 228 HG2 -0.07 0.00 0.02 -0.04 2.03 1.94 2uwaA1 PRO 228 HG3 -0.11 0.00 -0.01 -0.04 2.03 1.87 2uwaA1 PRO 228 HD2 0.01 0.09 0.13 -0.04 3.68 3.86 2uwaA1 PRO 228 HD3 -0.04 0.20 0.08 -0.04 3.65 3.85 2uwaA1 ALA 229 H 0.05 0.42 0.18 -0.55 8.40 8.50 2uwaA1 ALA 229 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2uwaA1 ALA 229 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 2uwaA1 SER 230 H 0.00 0.09 0.10 -0.55 8.46 8.11 2uwaA1 SER 230 HA 0.03 0.07 0.42 -0.75 4.49 4.25 2uwaA1 SER 230 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 2uwaA1 SER 230 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 2uwaA1 VAL 231 H -0.09 0.10 0.12 -0.55 8.24 7.82 2uwaA1 VAL 231 HA -0.09 0.15 0.68 -0.75 4.13 4.11 2uwaA1 VAL 231 HB -0.58 0.01 0.00 -0.04 2.12 1.50 2uwaA1 VAL 231 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 2uwaA1 VAL 231 HG23 -0.54 0.01 -0.10 -0.04 0.95 0.28 2uwaA1 SER 232 H -0.18 0.17 0.01 -0.55 8.46 7.92 2uwaA1 SER 232 HA -0.83 0.16 0.33 -0.75 4.49 3.39 2uwaA1 SER 232 HB2 -0.18 -0.01 0.09 -0.04 3.95 3.81 2uwaA1 SER 232 HB3 -0.07 0.06 -0.28 -0.04 3.93 3.60 2uwaA1 PRO 233 HA -0.47 0.10 0.35 -0.51 4.44 3.91 2uwaA1 PRO 233 HB2 -0.85 0.03 0.01 -0.04 2.28 1.44 2uwaA1 PRO 233 HB3 -0.51 0.05 0.07 -0.04 2.02 1.60 2uwaA1 PRO 233 HG2 -0.29 0.08 0.07 -0.04 2.03 1.85 2uwaA1 PRO 233 HG3 -0.49 0.05 0.05 -0.04 2.03 1.60 2uwaA1 PRO 233 HD2 -0.33 0.10 0.16 -0.04 3.68 3.57 2uwaA1 PRO 233 HD3 -0.98 0.13 0.14 -0.04 3.65 2.89 2uwaA1 TYR 234 H -0.15 0.05 -0.22 -0.55 8.29 7.42 2uwaA1 TYR 234 HA -0.07 0.21 0.83 -0.75 4.56 4.78 2uwaA1 TYR 234 HB2 -0.06 0.05 0.01 -0.04 3.06 3.02 2uwaA1 TYR 234 HB3 -0.04 0.02 0.07 -0.04 2.98 2.99 2uwaA1 TYR 234 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 2uwaA1 TYR 234 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 2uwaA1 GLY 235 H -0.06 -0.06 -0.30 -0.55 8.43 7.46 2uwaA1 GLY 235 HA2 0.00 -0.10 0.30 -0.51 4.01 3.71 2uwaA1 GLY 235 HA3 0.03 0.22 0.75 -0.51 4.01 4.51 2uwaA1 GLN 236 H 0.05 0.04 0.01 -0.55 8.47 8.02 2uwaA1 GLN 236 HA 0.06 -0.02 0.30 -0.75 4.36 3.94 2uwaA1 GLN 236 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 2uwaA1 GLN 236 HB3 0.03 -0.03 -0.32 -0.04 2.02 1.67 2uwaA1 GLN 236 HG2 0.03 0.18 0.01 -0.04 2.40 2.57 2uwaA1 GLN 236 HG3 0.03 0.24 -0.22 -0.04 2.39 2.40 2uwaA1 GLN 236 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2uwaA1 GLN 236 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 2uwaA1 LEU 237 H 0.06 0.10 0.04 -0.55 8.37 8.03 2uwaA1 LEU 237 HA 0.06 0.03 0.40 -0.75 4.35 4.09 2uwaA1 LEU 237 HB2 0.06 0.00 0.07 -0.04 1.64 1.72 2uwaA1 LEU 237 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 2uwaA1 LEU 237 HG 0.08 -0.05 -0.01 -0.04 1.64 1.62 2uwaA1 LEU 237 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 2uwaA1 LEU 237 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 2uwaA1 SER 238 H 0.04 0.10 0.20 -0.55 8.46 8.24 2uwaA1 SER 238 HA 0.03 0.21 0.60 -0.75 4.49 4.57 2uwaA1 SER 238 HB2 0.02 -0.04 0.18 -0.04 3.95 4.07 2uwaA1 SER 238 HB3 0.01 0.11 0.15 -0.04 3.93 4.16 2uwaA1 GLN 239 H 0.02 0.20 0.16 -0.55 8.47 8.30 2uwaA1 GLN 239 HA 0.02 0.12 0.46 -0.75 4.36 4.21 2uwaA1 GLN 239 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 2uwaA1 GLN 239 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2uwaA1 GLN 239 HG2 0.02 -0.00 -0.08 -0.04 2.40 2.30 2uwaA1 GLN 239 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 2uwaA1 GLN 239 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2uwaA1 GLN 239 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2uwaA1 GLN 240 H 0.02 0.08 -0.10 -0.55 8.47 7.92 2uwaA1 GLN 240 HA 0.02 0.09 0.42 -0.75 4.36 4.13 2uwaA1 GLN 240 HB2 0.01 0.09 0.01 -0.04 2.15 2.23 2uwaA1 GLN 240 HB3 0.01 0.17 -0.08 -0.04 2.02 2.08 2uwaA1 GLN 240 HG2 0.01 0.06 -0.04 -0.04 2.40 2.38 2uwaA1 GLN 240 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 2uwaA1 GLN 240 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 2uwaA1 GLN 240 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2uwaA1 GLN 241 H 0.04 -0.01 -0.22 -0.55 8.47 7.74 2uwaA1 GLN 241 HA 0.07 0.12 0.60 -0.75 4.36 4.38 2uwaA1 GLN 241 HB2 0.07 -0.07 0.19 -0.04 2.15 2.29 2uwaA1 GLN 241 HB3 0.10 0.01 0.06 -0.04 2.02 2.16 2uwaA1 GLN 241 HG2 0.15 0.10 0.16 -0.04 2.40 2.77 2uwaA1 GLN 241 HG3 0.07 0.12 0.17 -0.04 2.39 2.70 2uwaA1 GLN 241 HE21 0.21 0.61 0.17 -0.04 6.97 7.92 2uwaA1 GLN 241 HE22 0.28 0.04 0.07 -0.04 7.69 8.03 2uwaA1 VAL 242 H 0.04 0.55 -0.15 -0.55 8.24 8.13 2uwaA1 VAL 242 HA 0.05 0.02 0.42 -0.75 4.13 3.88 2uwaA1 VAL 242 HB 0.04 0.05 0.12 -0.04 2.12 2.29 2uwaA1 VAL 242 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2uwaA1 VAL 242 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 2uwaA1 ALA 243 H 0.04 0.65 -0.09 -0.55 8.40 8.46 2uwaA1 ALA 243 HA 0.07 -0.01 0.47 -0.75 4.34 4.11 2uwaA1 ALA 243 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2uwaA1 ALA 244 H 0.04 0.50 -0.17 -0.55 8.40 8.22 2uwaA1 ALA 244 HA -0.00 0.00 0.51 -0.75 4.34 4.09 2uwaA1 ALA 244 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2uwaA1 MET 245 H 0.08 0.46 -0.12 -0.55 8.47 8.34 2uwaA1 MET 245 HA 0.12 0.23 0.54 -0.75 4.52 4.66 2uwaA1 MET 245 HB2 0.07 0.02 0.08 -0.04 2.15 2.28 2uwaA1 MET 245 HB3 0.07 0.04 0.13 -0.04 2.03 2.23 2uwaA1 MET 245 HG2 0.08 -0.02 -0.28 -0.04 2.63 2.37 2uwaA1 MET 245 HG3 0.10 0.01 -0.36 -0.04 2.56 2.28 2uwaA1 MET 245 HE3 0.06 0.01 -0.06 -0.04 2.10 2.06 2uwaA1 GLU 246 H 0.10 0.63 -0.06 -0.55 8.60 8.73 2uwaA1 GLU 246 HA 0.07 -0.01 0.47 -0.75 4.29 4.07 2uwaA1 GLU 246 HB2 0.09 0.10 0.19 -0.04 2.09 2.43 2uwaA1 GLU 246 HB3 0.07 -0.05 0.04 -0.04 1.99 2.01 2uwaA1 GLU 246 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 2uwaA1 GLU 246 HG3 0.06 0.12 0.06 -0.04 2.34 2.53 2uwaA1 TRP 247 H 0.27 0.54 -0.18 -0.55 7.97 8.05 2uwaA1 TRP 247 HA 0.01 -0.01 0.46 -0.75 4.62 4.33 2uwaA1 TRP 247 HB2 -0.02 0.02 0.17 -0.04 3.23 3.36 2uwaA1 TRP 247 HB3 -0.07 0.19 0.23 -0.04 3.23 3.54 2uwaA1 TRP 247 HD1 0.01 -0.05 0.02 -0.04 7.22 7.16 2uwaA1 TRP 247 HE1 0.03 -0.02 -0.06 -0.04 10.20 10.12 2uwaA1 TRP 247 HE3 -0.30 0.09 -0.19 -0.04 7.59 7.15 2uwaA1 TRP 247 HZ2 0.08 0.03 -0.31 -0.04 7.44 7.20 2uwaA1 TRP 247 HZ3 -1.04 -0.04 -0.06 -0.04 7.13 5.95 2uwaA1 TRP 247 HH2 -0.01 0.07 -0.17 -0.04 7.19 7.05 2uwaA1 VAL 248 H 0.32 0.60 -0.03 -0.55 8.24 8.58 2uwaA1 VAL 248 HA 0.13 0.00 0.47 -0.75 4.13 3.99 2uwaA1 VAL 248 HB 0.18 0.19 0.28 -0.04 2.12 2.72 2uwaA1 VAL 248 HG13 0.34 -0.03 -0.07 -0.04 0.97 1.16 2uwaA1 VAL 248 HG23 -0.06 0.04 0.06 -0.04 0.95 0.95 2uwaA1 GLN 249 H 0.10 0.62 -0.06 -0.55 8.47 8.58 2uwaA1 GLN 249 HA 0.06 -0.04 0.40 -0.75 4.36 4.03 2uwaA1 GLN 249 HB2 0.04 0.07 0.17 -0.04 2.15 2.40 2uwaA1 GLN 249 HB3 0.02 -0.07 0.07 -0.04 2.02 2.00 2uwaA1 GLN 249 HG2 0.07 -0.06 0.10 -0.04 2.40 2.47 2uwaA1 GLN 249 HG3 0.10 0.15 0.14 -0.04 2.39 2.73 2uwaA1 GLN 249 HE21 0.08 -0.19 0.03 -0.04 6.97 6.85 2uwaA1 GLN 249 HE22 0.09 0.59 0.15 -0.04 7.69 8.48 2uwaA1 LYS 250 H -0.04 0.56 -0.13 -0.55 8.42 8.26 2uwaA1 LYS 250 HA -0.07 -0.00 0.50 -0.75 4.32 3.99 2uwaA1 LYS 250 HB2 -0.05 -0.04 0.13 -0.04 1.87 1.87 2uwaA1 LYS 250 HB3 -0.15 0.09 0.19 -0.04 1.79 1.87 2uwaA1 LYS 250 HG2 -0.16 0.03 -0.23 -0.04 1.46 1.06 2uwaA1 LYS 250 HG3 -0.08 -0.06 0.06 -0.04 1.46 1.34 2uwaA1 LYS 250 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2uwaA1 LYS 250 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 2uwaA1 LYS 250 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2uwaA1 LYS 250 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 2uwaA1 ASN 251 H -0.26 0.40 -0.21 -0.55 8.53 7.91 2uwaA1 ASN 251 HA -0.36 0.12 0.68 -0.75 4.76 4.44 2uwaA1 ASN 251 HB2 -0.89 0.15 0.10 -0.04 2.88 2.21 2uwaA1 ASN 251 HB3 -0.89 -0.06 0.05 -0.04 2.79 1.85 2uwaA1 ASN 251 HD21 -0.67 -0.11 0.00 -0.04 7.03 6.21 2uwaA1 ASN 251 HD22 -1.75 0.25 0.08 -0.04 7.74 6.28 2uwaA1 TYR 252 H -0.01 0.39 0.11 -0.55 8.29 8.23 2uwaA1 TYR 252 HA 0.02 0.15 0.96 -0.75 4.56 4.93 2uwaA1 TYR 252 HB2 0.14 0.09 0.13 -0.04 3.06 3.38 2uwaA1 TYR 252 HB3 0.18 0.10 0.16 -0.04 2.98 3.38 2uwaA1 TYR 252 HD2 -0.11 -0.02 -0.17 -0.04 7.15 6.82 2uwaA1 TYR 252 HE2 -0.42 0.00 -0.15 -0.04 6.85 6.25 2uwaA1 MET 253 H 0.03 0.23 0.15 -0.55 8.47 8.34 2uwaA1 MET 253 HA 0.04 0.07 0.76 -0.75 4.52 4.64 2uwaA1 MET 253 HB2 0.04 -0.07 0.23 -0.04 2.15 2.31 2uwaA1 MET 253 HB3 -0.00 0.17 0.23 -0.04 2.03 2.38 2uwaA1 MET 253 HG2 -0.01 -0.11 -0.15 -0.04 2.63 2.31 2uwaA1 MET 253 HG3 0.02 0.06 0.14 -0.04 2.56 2.74 2uwaA1 MET 253 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 2uwaA1 VAL 254 H -0.02 0.58 0.47 -0.55 8.24 8.73 2uwaA1 VAL 254 HA -0.00 0.23 0.95 -0.75 4.13 4.55 2uwaA1 VAL 254 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 2uwaA1 VAL 254 HG13 -0.08 0.05 -0.14 -0.04 0.97 0.76 2uwaA1 VAL 254 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.52 2uwaA1 TYR 255 H 0.07 0.38 0.32 -0.55 8.29 8.51 2uwaA1 TYR 255 HA 0.00 0.14 0.50 -0.75 4.56 4.45 2uwaA1 TYR 255 HB2 0.00 0.14 -0.09 -0.04 3.06 3.07 2uwaA1 TYR 255 HB3 0.00 -0.11 0.01 -0.04 2.98 2.84 2uwaA1 TYR 255 HD2 0.03 0.02 -0.18 -0.04 7.15 6.99 2uwaA1 TYR 255 HE2 0.07 -0.04 -0.05 -0.04 6.85 6.79 2uwaA1 ASN 256 H -0.73 0.28 0.04 -0.55 8.53 7.57 2uwaA1 ASN 256 HA -0.11 0.23 0.80 -0.75 4.76 4.93 2uwaA1 ASN 256 HB2 -0.11 0.12 -0.02 -0.04 2.88 2.83 2uwaA1 ASN 256 HB3 -0.22 -0.01 0.11 -0.04 2.79 2.63 2uwaA1 ASN 256 HD21 -0.17 0.04 -0.02 -0.04 7.03 6.84 2uwaA1 ASN 256 HD22 -0.15 0.05 -0.03 -0.04 7.74 7.58 2uwaA1 TYR 257 H 0.23 0.68 0.20 -0.55 8.29 8.85 2uwaA1 TYR 257 HA -0.11 0.02 0.37 -0.75 4.56 4.08 2uwaA1 TYR 257 HB2 0.11 0.07 0.04 -0.04 3.06 3.24 2uwaA1 TYR 257 HB3 0.16 -0.09 0.08 -0.04 2.98 3.09 2uwaA1 TYR 257 HD2 0.05 0.15 -0.14 -0.04 7.15 7.17 2uwaA1 TYR 257 HE2 0.08 0.04 -0.06 -0.04 6.85 6.87 2uwaA1 CYS 258 H -0.85 0.09 -0.24 -0.55 8.50 6.96 2uwaA1 CYS 258 HA -0.49 0.11 0.36 -0.75 4.58 3.81 2uwaA1 CYS 258 HB2 -0.43 -0.01 -0.01 -0.04 2.97 2.48 2uwaA1 CYS 258 HB3 -0.40 0.02 0.05 -0.04 2.97 2.60 2uwaA1 ASP 259 H -0.28 0.41 -0.39 -0.55 8.40 7.59 2uwaA1 ASP 259 HA -0.16 0.15 0.75 -0.75 4.63 4.61 2uwaA1 ASP 259 HB2 -0.20 0.06 0.08 -0.04 2.71 2.60 2uwaA1 ASP 259 HB3 -0.11 -0.02 0.12 -0.04 2.70 2.66 2uwaA1 ASP 260 H -0.00 0.40 -0.18 -0.55 8.40 8.07 2uwaA1 ASP 260 HA 0.03 0.12 0.55 -0.75 4.63 4.58 2uwaA1 ASP 260 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 2uwaA1 ASP 260 HB3 0.15 0.11 0.24 -0.04 2.70 3.16 2uwaA1 PRO 261 HA 0.09 0.16 0.40 -0.51 4.44 4.57 2uwaA1 PRO 261 HB2 0.02 -0.00 0.04 -0.04 2.28 2.30 2uwaA1 PRO 261 HB3 0.04 0.05 0.12 -0.04 2.02 2.18 2uwaA1 PRO 261 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2uwaA1 PRO 261 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2uwaA1 PRO 261 HD2 0.05 0.01 0.26 -0.04 3.68 3.97 2uwaA1 PRO 261 HD3 0.03 0.39 0.36 -0.04 3.65 4.39 2uwaA1 THR 262 H 0.04 0.06 -0.27 -0.55 8.28 7.56 2uwaA1 THR 262 HA -0.01 0.15 0.72 -0.75 4.39 4.49 2uwaA1 THR 262 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2uwaA1 THR 262 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2uwaA1 ARG 263 H -0.05 0.44 -0.28 -0.55 8.46 8.01 2uwaA1 ARG 263 HA -0.05 0.07 0.80 -0.75 4.34 4.41 2uwaA1 ARG 263 HB2 -0.01 0.26 0.14 -0.04 1.90 2.24 2uwaA1 ARG 263 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.68 2uwaA1 ARG 263 HG2 0.12 -0.13 -0.08 -0.04 1.67 1.54 2uwaA1 ARG 263 HG3 0.23 0.01 0.07 -0.04 1.67 1.94 2uwaA1 ARG 263 HD2 0.09 0.02 0.03 -0.04 3.22 3.32 2uwaA1 ARG 263 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2uwaA1 ASP 264 H -0.09 0.16 0.12 -0.55 8.40 8.04 2uwaA1 ASP 264 HA -0.16 0.11 0.64 -0.75 4.63 4.46 2uwaA1 ASP 264 HB2 -0.05 0.08 0.11 -0.04 2.71 2.81 2uwaA1 ASP 264 HB3 -0.03 0.01 0.22 -0.04 2.70 2.86 2uwaA1 HIS 265 H -0.23 0.29 0.17 -0.55 8.41 8.09 2uwaA1 HIS 265 HA 0.05 0.11 0.24 -0.75 4.63 4.27 2uwaA1 HIS 265 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 2uwaA1 HIS 265 HB3 -0.00 0.04 0.10 -0.04 3.20 3.30 2uwaA1 HIS 265 HD2 0.02 -0.10 -0.14 -0.04 6.97 6.71 2uwaA1 HIS 265 HE1 -0.03 -0.08 -0.25 -0.04 7.75 7.35 2uwaA1 THR 266 H 0.04 0.05 -0.33 -0.55 8.28 7.49 2uwaA1 THR 266 HA 0.06 0.14 0.47 -0.75 4.39 4.31 2uwaA1 THR 266 HB 0.03 0.03 0.04 -0.04 4.32 4.38 2uwaA1 THR 266 HG23 0.03 -0.00 0.00 -0.04 1.22 1.21 2uwaA1 LEU 267 H 0.05 0.29 -0.29 -0.55 8.37 7.87 2uwaA1 LEU 267 HA 0.05 0.09 0.59 -0.75 4.35 4.32 2uwaA1 LEU 267 HB2 0.05 0.15 0.05 -0.04 1.64 1.85 2uwaA1 LEU 267 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2uwaA1 LEU 267 HG 0.02 -0.09 0.01 -0.04 1.64 1.54 2uwaA1 LEU 267 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2uwaA1 LEU 267 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2uwaA1 THR 268 H 0.12 0.28 -0.60 -0.55 8.28 7.53 2uwaA1 THR 268 HA 0.14 0.17 0.80 -0.75 4.39 4.75 2uwaA1 THR 268 HB 0.38 -0.06 0.09 -0.04 4.32 4.69 2uwaA1 THR 268 HG23 0.17 0.02 -0.23 -0.04 1.22 1.14 2uwaA1 PRO 269 HA 0.05 0.15 0.30 -0.51 4.44 4.44 2uwaA1 PRO 269 HB2 0.04 0.00 -0.03 -0.04 2.28 2.25 2uwaA1 PRO 269 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 2uwaA1 PRO 269 HG2 0.06 -0.05 -0.07 -0.04 2.03 1.94 2uwaA1 PRO 269 HG3 0.05 0.03 -0.03 -0.04 2.03 2.05 2uwaA1 PRO 269 HD2 0.09 0.14 -0.06 -0.04 3.68 3.81 2uwaA1 PRO 269 HD3 0.07 0.25 -0.41 -0.04 3.65 3.52 2uwaA1 GLU 270 H 0.09 0.06 -0.40 -0.55 8.60 7.80 2uwaA1 GLU 270 HA 0.00 0.08 0.55 -0.75 4.29 4.17 2uwaA1 GLU 270 HB2 -0.08 0.02 0.10 -0.04 2.09 2.09 2uwaA1 GLU 270 HB3 0.05 -0.07 0.05 -0.04 1.99 1.98 2uwaA1 GLU 270 HG2 0.11 0.02 -0.38 -0.04 2.34 2.05 2uwaA1 GLU 270 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 2uwaA1 CYS 271 H 0.03 0.43 -0.33 -0.55 8.50 8.09 2uwaA1 CYS 271 HA -0.09 0.05 0.24 -0.75 4.58 4.03 2uwaA1 CYS 271 HB2 -0.08 0.12 0.11 -0.04 2.97 3.09 2uwaA1 CYS 271 HB3 -0.22 -0.00 0.09 -0.04 2.97 2.79