============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 14 1.000 36.169 3.308 10.279 -99.200 -91.000 PHE 32 1.000 26.921 4.978 20.365 -99.200 -91.000 HIS 34 0.900 29.779 3.649 25.032 -99.200 -91.000 HIS 37 0.900 24.248 7.542 21.961 -99.200 -91.000 HIS 48 0.900 27.367 -2.930 23.944 -99.200 -91.000 HIS 49 0.900 21.154 -8.275 20.546 -99.200 -91.000 HIS 60 0.900 23.915 -7.868 14.048 -99.200 -91.000 PHE 70 1.000 23.748 -16.495 8.001 -99.200 -91.000 HIS 78 0.900 20.681 1.695 8.595 -99.200 -91.000 HIS 98 0.900 18.899 7.944 17.344 -99.200 -91.000 HIS 112 0.900 9.188 13.559 15.831 -99.200 -91.000 TRP 123 1.040 16.635 10.287 9.548 -99.200 -91.000 TRP6 123 1.020 16.824 8.002 8.961 -99.200 -91.000 HIS 128 0.900 25.914 6.416 7.706 -99.200 -91.000 HIS 163 0.900 26.530 18.817 15.790 -99.200 -91.000 TYR 176 0.840 0.768 38.230 18.543 -99.200 -91.000 TYR 187 0.840 -18.177 25.911 15.025 -99.200 -91.000 PHE 192 1.000 -1.826 27.806 15.312 -99.200 -91.000 HIS 194 0.900 2.408 30.398 12.892 -99.200 -91.000 HIS 197 0.900 -0.479 26.688 19.361 -99.200 -91.000 PHE 214 1.000 18.813 12.061 13.819 -99.200 -91.000 HIS 215 0.900 14.105 18.642 15.940 -99.200 -91.000 HIS 226 0.900 3.166 26.187 7.528 -99.200 -91.000 HIS 227 0.900 1.910 18.093 5.975 -99.200 -91.000 HIS 242 0.900 -4.443 18.779 2.901 -99.200 -91.000 TYR 260 0.840 -7.180 24.641 8.231 -99.200 -91.000 HIS 261 0.900 -11.931 19.603 12.833 -99.200 -91.000 HIS 268 0.900 -4.350 20.907 20.352 -99.200 -91.000 HIS 285 0.900 -13.968 25.869 15.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1duwA1 GLU 4 HA 0.01 -0.02 0.22 -0.75 4.29 3.74 1duwA1 GLU 4 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1duwA1 GLU 4 HB3 0.00 -0.06 0.05 -0.04 1.99 1.95 1duwA1 GLU 4 HG2 0.01 -0.02 -0.49 -0.04 2.34 1.79 1duwA1 GLU 4 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1duwA1 PRO 5 HA 0.01 0.06 0.69 -0.51 4.44 4.69 1duwA1 PRO 5 HB2 0.00 0.10 0.02 -0.04 2.28 2.36 1duwA1 PRO 5 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1duwA1 PRO 5 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 1duwA1 PRO 5 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1duwA1 PRO 5 HD2 0.01 0.07 0.14 -0.04 3.68 3.85 1duwA1 PRO 5 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 1duwA1 THR 6 H 0.01 0.10 0.12 -0.55 8.28 7.96 1duwA1 THR 6 HA 0.04 0.17 0.56 -0.75 4.39 4.41 1duwA1 THR 6 HB 0.06 -0.13 0.03 -0.04 4.32 4.23 1duwA1 THR 6 HG23 0.06 0.02 -0.08 -0.04 1.22 1.18 1duwA1 ASP 7 H 0.04 0.17 0.16 -0.55 8.40 8.22 1duwA1 ASP 7 HA 0.02 0.14 0.45 -0.75 4.63 4.48 1duwA1 ASP 7 HB2 0.05 -0.03 0.14 -0.04 2.71 2.83 1duwA1 ASP 7 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1duwA1 SER 8 H 0.06 0.04 -0.03 -0.55 8.46 7.98 1duwA1 SER 8 HA 0.02 0.12 0.34 -0.75 4.49 4.22 1duwA1 SER 8 HB2 0.06 0.07 0.05 -0.04 3.95 4.09 1duwA1 SER 8 HB3 0.14 0.04 0.09 -0.04 3.93 4.16 1duwA1 GLY 9 H -0.02 0.13 -0.59 -0.55 8.43 7.41 1duwA1 GLY 9 HA2 -0.03 0.02 0.23 -0.51 4.01 3.72 1duwA1 GLY 9 HA3 -0.03 0.17 0.52 -0.51 4.01 4.16 1duwA1 ALA 10 H -0.14 -0.11 -0.47 -0.55 8.40 7.13 1duwA1 ALA 10 HA -0.13 0.17 0.57 -0.75 4.34 4.19 1duwA1 ALA 10 HB3 -0.61 -0.01 -0.04 -0.04 1.41 0.71 1duwA1 PRO 11 HA -0.01 0.05 0.47 -0.51 4.44 4.44 1duwA1 PRO 11 HB2 0.03 0.11 -0.05 -0.04 2.28 2.34 1duwA1 PRO 11 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1duwA1 PRO 11 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1duwA1 PRO 11 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1duwA1 PRO 11 HD2 -0.03 0.06 0.12 -0.04 3.68 3.79 1duwA1 PRO 11 HD3 -0.05 0.18 0.20 -0.04 3.65 3.94 1duwA1 SER 12 H 0.01 0.15 0.19 -0.55 8.46 8.27 1duwA1 SER 12 HA 0.05 0.01 0.41 -0.75 4.49 4.21 1duwA1 SER 12 HB2 0.02 0.00 0.18 -0.04 3.95 4.11 1duwA1 SER 12 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 1duwA1 ALA 13 H 0.04 0.23 -0.09 -0.55 8.40 8.03 1duwA1 ALA 13 HA 0.04 0.20 0.84 -0.75 4.34 4.67 1duwA1 ALA 13 HB3 0.00 0.01 -0.16 -0.04 1.41 1.22 1duwA1 ILE 14 H 0.11 0.62 0.27 -0.55 8.25 8.70 1duwA1 ILE 14 HA 0.07 0.13 0.90 -0.75 4.18 4.52 1duwA1 ILE 14 HB 0.18 -0.03 0.05 -0.04 1.89 2.05 1duwA1 ILE 14 HG12 0.09 0.03 -0.19 -0.04 1.49 1.37 1duwA1 ILE 14 HG13 0.20 -0.09 -0.44 -0.04 1.21 0.84 1duwA1 ILE 14 HG23 0.08 0.03 -0.12 -0.04 0.93 0.88 1duwA1 ILE 14 HD13 0.22 0.01 -0.07 -0.04 0.88 1.00 1duwA1 VAL 15 H 0.06 0.11 0.10 -0.55 8.24 7.96 1duwA1 VAL 15 HA -0.10 0.24 0.74 -0.75 4.13 4.26 1duwA1 VAL 15 HB 0.06 -0.07 0.08 -0.04 2.12 2.15 1duwA1 VAL 15 HG13 -0.60 0.02 -0.23 -0.04 0.97 0.12 1duwA1 VAL 15 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1duwA1 MET 16 H -0.21 0.84 0.36 -0.55 8.47 8.92 1duwA1 MET 16 HA -0.01 0.09 0.95 -0.75 4.52 4.80 1duwA1 MET 16 HB2 -0.11 -0.03 0.14 -0.04 2.15 2.12 1duwA1 MET 16 HB3 -0.05 -0.02 0.06 -0.04 2.03 1.98 1duwA1 MET 16 HG2 -0.02 -0.02 -0.16 -0.04 2.63 2.38 1duwA1 MET 16 HG3 -0.03 0.12 -0.14 -0.04 2.56 2.47 1duwA1 MET 16 HE3 -0.14 -0.01 0.00 -0.04 2.10 1.91 1duwA1 PHE 17 H 0.20 0.15 0.15 -0.55 8.34 8.29 1duwA1 PHE 17 HA 0.03 0.23 0.82 -0.75 4.62 4.95 1duwA1 PHE 17 HB2 0.01 0.06 -0.09 -0.04 3.15 3.09 1duwA1 PHE 17 HB3 0.02 0.08 -0.29 -0.04 3.06 2.83 1duwA1 PHE 17 HD2 0.02 0.08 -0.06 -0.04 7.28 7.27 1duwA1 PHE 17 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.26 1duwA1 PHE 17 HZ 0.02 -0.04 -0.14 -0.04 7.32 7.12 1duwA1 PRO 18 HA 0.09 0.07 0.54 -0.51 4.44 4.62 1duwA1 PRO 18 HB2 0.07 0.01 0.16 -0.04 2.28 2.49 1duwA1 PRO 18 HB3 0.08 -0.01 0.08 -0.04 2.02 2.14 1duwA1 PRO 18 HG2 0.12 0.03 0.09 -0.04 2.03 2.22 1duwA1 PRO 18 HG3 0.10 0.10 0.04 -0.04 2.03 2.23 1duwA1 PRO 18 HD2 0.35 0.09 0.08 -0.04 3.68 4.16 1duwA1 PRO 18 HD3 0.14 0.18 0.15 -0.04 3.65 4.08 1duwA1 VAL 19 H 0.08 0.40 0.19 -0.55 8.24 8.37 1duwA1 VAL 19 HA 0.05 0.25 0.51 -0.75 4.13 4.18 1duwA1 VAL 19 HB 0.04 -0.06 0.22 -0.04 2.12 2.28 1duwA1 VAL 19 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1duwA1 VAL 19 HG23 0.07 0.06 0.03 -0.04 0.95 1.07 1duwA1 SER 20 H 0.03 0.36 0.31 -0.55 8.46 8.62 1duwA1 SER 20 HA 0.03 -0.08 1.01 -0.75 4.49 4.70 1duwA1 SER 20 HB2 0.04 0.02 -0.04 -0.04 3.95 3.92 1duwA1 SER 20 HB3 0.03 0.19 0.09 -0.04 3.93 4.20 1duwA1 ALA 21 H 0.03 0.05 0.17 -0.55 8.40 8.10 1duwA1 ALA 21 HA 0.01 0.19 0.61 -0.75 4.34 4.39 1duwA1 ALA 21 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1duwA1 LYS 22 H 0.02 -0.07 -0.10 -0.55 8.42 7.73 1duwA1 LYS 22 HA 0.02 0.18 0.71 -0.75 4.32 4.47 1duwA1 LYS 22 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1duwA1 LYS 22 HB3 0.02 0.12 0.01 -0.04 1.79 1.90 1duwA1 LYS 22 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1duwA1 LYS 22 HG3 0.03 -0.13 0.03 -0.04 1.46 1.34 1duwA1 LYS 22 HD2 0.02 0.05 0.00 -0.04 1.69 1.72 1duwA1 LYS 22 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1duwA1 LYS 22 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1duwA1 LYS 22 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1duwA1 PRO 23 HA 0.01 0.05 0.37 -0.51 4.44 4.36 1duwA1 PRO 23 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 1duwA1 PRO 23 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1duwA1 PRO 23 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1duwA1 PRO 23 HG3 0.00 0.07 0.06 -0.04 2.03 2.13 1duwA1 PRO 23 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1duwA1 PRO 23 HD3 0.01 0.31 0.28 -0.04 3.65 4.22 1duwA1 ASN 24 H 0.01 0.14 0.06 -0.55 8.53 8.19 1duwA1 ASN 24 HA 0.01 0.13 0.74 -0.75 4.76 4.89 1duwA1 ASN 24 HB2 0.02 0.18 -0.04 -0.04 2.88 3.00 1duwA1 ASN 24 HB3 0.02 0.01 0.20 -0.04 2.79 2.98 1duwA1 ASN 24 HD21 0.03 0.67 0.01 -0.04 7.03 7.70 1duwA1 ASN 24 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1duwA1 PRO 25 HA 0.00 0.10 0.39 -0.51 4.44 4.43 1duwA1 PRO 25 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1duwA1 PRO 25 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1duwA1 PRO 25 HG2 0.01 0.03 0.01 -0.04 2.03 2.03 1duwA1 PRO 25 HG3 0.01 0.06 0.00 -0.04 2.03 2.06 1duwA1 PRO 25 HD2 0.01 0.20 0.00 -0.04 3.68 3.86 1duwA1 PRO 25 HD3 0.01 0.08 -0.22 -0.04 3.65 3.47 1duwA1 LYS 26 H 0.01 0.08 -0.29 -0.55 8.42 7.67 1duwA1 LYS 26 HA 0.01 0.24 0.79 -0.75 4.32 4.60 1duwA1 LYS 26 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 1duwA1 LYS 26 HB3 0.01 0.04 0.09 -0.04 1.79 1.90 1duwA1 LYS 26 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.26 1duwA1 LYS 26 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 1duwA1 LYS 26 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1duwA1 LYS 26 HD3 0.01 0.06 -0.18 -0.04 1.68 1.53 1duwA1 LYS 26 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1duwA1 LYS 26 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1duwA1 GLY 27 H 0.02 0.43 -0.42 -0.55 8.43 7.91 1duwA1 GLY 27 HA2 0.04 0.06 0.20 -0.51 4.01 3.79 1duwA1 GLY 27 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1duwA1 ALA 28 H 0.02 -0.04 -0.26 -0.55 8.40 7.57 1duwA1 ALA 28 HA 0.02 0.12 0.45 -0.75 4.34 4.18 1duwA1 ALA 28 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1duwA1 ALA 29 H 0.01 0.39 0.25 -0.55 8.40 8.51 1duwA1 ALA 29 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1duwA1 ALA 29 HB3 0.04 0.05 -0.18 -0.04 1.41 1.28 1duwA1 MET 30 H -0.03 0.05 0.09 -0.55 8.47 8.03 1duwA1 MET 30 HA -0.12 0.07 0.50 -0.75 4.52 4.22 1duwA1 MET 30 HB2 -0.23 -0.02 -0.08 -0.04 2.15 1.78 1duwA1 MET 30 HB3 -0.75 0.09 0.06 -0.04 2.03 1.38 1duwA1 MET 30 HG2 -0.13 -0.08 0.02 -0.04 2.63 2.41 1duwA1 MET 30 HG3 -0.40 0.01 -0.01 -0.04 2.56 2.12 1duwA1 MET 30 HE3 -0.36 0.01 -0.00 -0.04 2.10 1.71 1duwA1 LYS 31 H -0.06 0.08 0.12 -0.55 8.42 8.01 1duwA1 LYS 31 HA 0.03 0.11 0.43 -0.75 4.32 4.13 1duwA1 LYS 31 HB2 0.02 -0.03 0.08 -0.04 1.87 1.89 1duwA1 LYS 31 HB3 0.06 0.08 0.04 -0.04 1.79 1.93 1duwA1 LYS 31 HG2 0.02 -0.04 -0.28 -0.04 1.46 1.11 1duwA1 LYS 31 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1duwA1 LYS 31 HD2 0.02 0.17 -0.15 -0.04 1.69 1.69 1duwA1 LYS 31 HD3 0.01 0.31 -0.18 -0.04 1.68 1.78 1duwA1 LYS 31 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1duwA1 LYS 31 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1duwA1 PRO 32 HA -0.04 0.07 0.46 -0.51 4.44 4.42 1duwA1 PRO 32 HB2 -0.34 -0.09 -0.06 -0.04 2.28 1.74 1duwA1 PRO 32 HB3 -0.70 0.13 -0.01 -0.04 2.02 1.39 1duwA1 PRO 32 HG2 -0.02 -0.04 -0.00 -0.04 2.03 1.93 1duwA1 PRO 32 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1duwA1 PRO 32 HD2 -0.00 0.08 0.12 -0.04 3.68 3.84 1duwA1 PRO 32 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 1duwA1 ALA 33 H -0.15 0.32 0.28 -0.55 8.40 8.31 1duwA1 ALA 33 HA -0.15 0.25 0.93 -0.75 4.34 4.61 1duwA1 ALA 33 HB3 -0.25 -0.01 0.01 -0.04 1.41 1.12 1duwA1 VAL 34 H -0.09 0.38 0.21 -0.55 8.24 8.19 1duwA1 VAL 34 HA -0.04 0.20 1.00 -0.75 4.13 4.54 1duwA1 VAL 34 HB -0.06 0.10 0.06 -0.04 2.12 2.19 1duwA1 VAL 34 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1duwA1 VAL 34 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 1duwA1 PHE 35 H 0.11 0.79 0.31 -0.55 8.34 9.00 1duwA1 PHE 35 HA -0.06 0.19 0.88 -0.75 4.62 4.88 1duwA1 PHE 35 HB2 -0.12 0.03 -0.03 -0.04 3.15 2.99 1duwA1 PHE 35 HB3 -0.05 -0.03 0.15 -0.04 3.06 3.08 1duwA1 PHE 35 HD2 -0.13 -0.02 -0.09 -0.04 7.28 7.00 1duwA1 PHE 35 HE2 -0.76 0.01 -0.08 -0.04 7.38 6.51 1duwA1 PHE 35 HZ -0.60 0.02 -0.08 -0.04 7.32 6.62 1duwA1 ASN 36 H -0.35 0.27 0.12 -0.55 8.53 8.02 1duwA1 ASN 36 HA -0.10 0.10 0.79 -0.75 4.76 4.80 1duwA1 ASN 36 HB2 -0.11 0.11 0.10 -0.04 2.88 2.94 1duwA1 ASN 36 HB3 -0.14 -0.01 0.23 -0.04 2.79 2.83 1duwA1 ASN 36 HD21 -0.05 0.03 0.01 -0.04 7.03 6.99 1duwA1 ASN 36 HD22 -0.08 0.09 0.03 -0.04 7.74 7.75 1duwA1 HIS 37 H 0.04 0.32 0.13 -0.55 8.41 8.35 1duwA1 HIS 37 HA -0.09 -0.00 0.37 -0.75 4.63 4.15 1duwA1 HIS 37 HB2 0.20 -0.01 -0.05 -0.04 3.26 3.36 1duwA1 HIS 37 HB3 0.08 0.20 -0.01 -0.04 3.20 3.42 1duwA1 HIS 37 HD2 0.27 -0.01 -0.07 -0.04 6.97 7.12 1duwA1 HIS 37 HE1 0.14 -0.02 -0.02 -0.04 7.75 7.80 1duwA1 LEU 38 H 0.09 0.65 0.11 -0.55 8.37 8.67 1duwA1 LEU 38 HA 0.13 -0.03 0.38 -0.75 4.35 4.08 1duwA1 LEU 38 HB2 0.05 -0.03 0.14 -0.04 1.64 1.75 1duwA1 LEU 38 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1duwA1 LEU 38 HG 0.01 0.00 -0.28 -0.04 1.64 1.33 1duwA1 LEU 38 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1duwA1 LEU 38 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1duwA1 ALA 39 H -0.04 0.12 -0.16 -0.55 8.40 7.77 1duwA1 ALA 39 HA -0.05 0.06 0.36 -0.75 4.34 3.95 1duwA1 ALA 39 HB3 -0.12 0.02 0.06 -0.04 1.41 1.33 1duwA1 HIS 40 H -0.04 0.44 -0.24 -0.55 8.41 8.03 1duwA1 HIS 40 HA -0.08 0.04 0.45 -0.75 4.63 4.29 1duwA1 HIS 40 HB2 -0.30 0.08 0.15 -0.04 3.26 3.15 1duwA1 HIS 40 HB3 -0.02 -0.03 -0.08 -0.04 3.20 3.03 1duwA1 HIS 40 HD2 0.11 -0.00 -0.03 -0.04 6.97 7.00 1duwA1 HIS 40 HE1 -0.28 -0.03 0.03 -0.04 7.75 7.43 1duwA1 GLU 41 H 0.03 0.68 0.03 -0.55 8.60 8.80 1duwA1 GLU 41 HA 0.06 0.16 0.42 -0.75 4.29 4.17 1duwA1 GLU 41 HB2 0.14 -0.03 0.12 -0.04 2.09 2.28 1duwA1 GLU 41 HB3 0.11 0.04 0.14 -0.04 1.99 2.24 1duwA1 GLU 41 HG2 0.14 0.20 0.15 -0.04 2.34 2.78 1duwA1 GLU 41 HG3 0.10 -0.01 -0.15 -0.04 2.34 2.24 1duwA1 LYS 42 H 0.02 0.45 -0.38 -0.55 8.42 7.95 1duwA1 LYS 42 HA 0.02 0.00 0.45 -0.75 4.32 4.04 1duwA1 LYS 42 HB2 -0.01 0.13 0.11 -0.04 1.87 2.05 1duwA1 LYS 42 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1duwA1 LYS 42 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1duwA1 LYS 42 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 1duwA1 LYS 42 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.53 1duwA1 LYS 42 HD3 0.01 0.16 -0.18 -0.04 1.68 1.63 1duwA1 LYS 42 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1duwA1 LYS 42 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1duwA1 LYS 43 H -0.01 0.47 -0.40 -0.55 8.42 7.93 1duwA1 LYS 43 HA -0.01 0.15 0.90 -0.75 4.32 4.60 1duwA1 LYS 43 HB2 -0.05 0.10 0.11 -0.04 1.87 1.99 1duwA1 LYS 43 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.72 1duwA1 LYS 43 HG2 -0.07 0.15 -0.02 -0.04 1.46 1.48 1duwA1 LYS 43 HG3 -0.09 -0.10 0.02 -0.04 1.46 1.25 1duwA1 LYS 43 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.65 1duwA1 LYS 43 HD3 -0.03 0.07 -0.13 -0.04 1.68 1.55 1duwA1 LYS 43 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1duwA1 LYS 43 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 1duwA1 ILE 44 H 0.03 0.36 -0.11 -0.55 8.25 7.97 1duwA1 ILE 44 HA 0.03 0.08 0.86 -0.75 4.18 4.40 1duwA1 ILE 44 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 1duwA1 ILE 44 HG12 0.04 0.15 -0.12 -0.04 1.49 1.53 1duwA1 ILE 44 HG13 0.10 -0.06 -0.09 -0.04 1.21 1.12 1duwA1 ILE 44 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 1duwA1 ILE 44 HD13 0.04 0.04 -0.15 -0.04 0.88 0.76 1duwA1 ALA 45 H 0.03 0.15 0.03 -0.55 8.40 8.06 1duwA1 ALA 45 HA 0.04 0.19 0.44 -0.75 4.34 4.26 1duwA1 ALA 45 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 1duwA1 ASN 46 H 0.03 0.08 -0.10 -0.55 8.53 8.00 1duwA1 ASN 46 HA 0.04 0.07 0.53 -0.75 4.76 4.64 1duwA1 ASN 46 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 1duwA1 ASN 46 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 1duwA1 ASN 46 HD21 0.03 0.06 -0.13 -0.04 7.03 6.95 1duwA1 ASN 46 HD22 0.02 0.06 -0.05 -0.04 7.74 7.74 1duwA1 CYS 47 H 0.06 0.25 0.26 -0.55 8.50 8.53 1duwA1 CYS 47 HA 0.13 0.13 0.38 -0.75 4.58 4.46 1duwA1 CYS 47 HB2 0.09 0.02 0.05 -0.04 2.97 3.09 1duwA1 CYS 47 HB3 0.19 -0.00 0.10 -0.04 2.97 3.21 1duwA1 GLU 48 H 0.06 0.06 -0.26 -0.55 8.60 7.91 1duwA1 GLU 48 HA 0.11 0.24 0.25 -0.75 4.29 4.14 1duwA1 GLU 48 HB2 0.05 -0.04 -0.13 -0.04 2.09 1.93 1duwA1 GLU 48 HB3 0.06 0.07 -0.05 -0.04 1.99 2.03 1duwA1 GLU 48 HG2 0.05 0.10 -0.03 -0.04 2.34 2.42 1duwA1 GLU 48 HG3 0.04 -0.08 -0.01 -0.04 2.34 2.25 1duwA1 THR 49 H 0.04 0.35 -0.67 -0.55 8.28 7.46 1duwA1 THR 49 HA 0.03 0.07 0.31 -0.75 4.39 4.04 1duwA1 THR 49 HB 0.02 0.16 0.04 -0.04 4.32 4.50 1duwA1 THR 49 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1duwA1 CYS 50 H -0.03 0.18 -0.33 -0.55 8.50 7.78 1duwA1 CYS 50 HA -0.09 0.14 0.68 -0.75 4.58 4.56 1duwA1 CYS 50 HB2 -0.34 0.03 0.10 -0.04 2.97 2.72 1duwA1 CYS 50 HB3 -0.35 -0.03 -0.01 -0.04 2.97 2.54 1duwA1 HIS 51 H -0.08 0.48 0.09 -0.55 8.41 8.35 1duwA1 HIS 51 HA -0.00 0.07 0.53 -0.75 4.63 4.47 1duwA1 HIS 51 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 1duwA1 HIS 51 HB3 -0.02 0.09 -0.07 -0.04 3.20 3.16 1duwA1 HIS 51 HD2 0.06 0.05 0.08 -0.04 6.97 7.12 1duwA1 HIS 51 HE1 -0.00 -0.03 -0.11 -0.04 7.75 7.56 1duwA1 HIS 52 H 0.18 0.64 -0.06 -0.55 8.41 8.63 1duwA1 HIS 52 HA 0.02 0.21 0.22 -0.75 4.63 4.32 1duwA1 HIS 52 HB2 0.01 -0.05 -0.07 -0.04 3.26 3.11 1duwA1 HIS 52 HB3 -0.01 0.14 -0.02 -0.04 3.20 3.27 1duwA1 HIS 52 HD2 0.01 0.14 0.14 -0.04 6.97 7.22 1duwA1 HIS 52 HE1 0.05 -0.00 -0.05 -0.04 7.75 7.70 1duwA1 THR 53 H -0.29 0.09 -0.43 -0.55 8.28 7.09 1duwA1 THR 53 HA -0.14 0.20 0.80 -0.75 4.39 4.50 1duwA1 THR 53 HB -0.13 -0.02 0.13 -0.04 4.32 4.26 1duwA1 THR 53 HG23 -0.48 0.01 -0.06 -0.04 1.22 0.64 1duwA1 GLY 54 H -0.01 0.63 -0.30 -0.55 8.43 8.20 1duwA1 GLY 54 HA2 0.01 -0.03 0.27 -0.51 4.01 3.74 1duwA1 GLY 54 HA3 -0.02 0.12 0.91 -0.51 4.01 4.52 1duwA1 ASP 55 H -0.04 0.17 -0.01 -0.55 8.40 7.97 1duwA1 ASP 55 HA -0.06 0.06 0.35 -0.75 4.63 4.22 1duwA1 ASP 55 HB2 -0.04 -0.00 0.10 -0.04 2.71 2.72 1duwA1 ASP 55 HB3 -0.06 -0.03 -0.05 -0.04 2.70 2.53 1duwA1 PRO 56 HA -0.63 0.06 0.57 -0.51 4.44 3.94 1duwA1 PRO 56 HB2 -0.26 -0.01 0.17 -0.04 2.28 2.14 1duwA1 PRO 56 HB3 -0.78 -0.01 0.08 -0.04 2.02 1.27 1duwA1 PRO 56 HG2 -0.13 0.02 0.11 -0.04 2.03 1.98 1duwA1 PRO 56 HG3 -0.20 0.08 0.10 -0.04 2.03 1.97 1duwA1 PRO 56 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 1duwA1 PRO 56 HD3 -0.09 0.10 0.20 -0.04 3.65 3.82 1duwA1 VAL 57 H -0.06 0.35 0.25 -0.55 8.24 8.22 1duwA1 VAL 57 HA -0.05 0.15 0.77 -0.75 4.13 4.25 1duwA1 VAL 57 HB -0.03 -0.07 0.06 -0.04 2.12 2.04 1duwA1 VAL 57 HG13 -0.05 0.00 -0.31 -0.04 0.97 0.56 1duwA1 VAL 57 HG23 -0.03 0.06 -0.17 -0.04 0.95 0.77 1duwA1 ALA 58 H 0.00 0.14 0.11 -0.55 8.40 8.11 1duwA1 ALA 58 HA 0.04 0.06 0.42 -0.75 4.34 4.10 1duwA1 ALA 58 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1duwA1 CYS 59 H 0.00 0.17 0.21 -0.55 8.50 8.33 1duwA1 CYS 59 HA 0.07 0.16 0.46 -0.75 4.58 4.52 1duwA1 CYS 59 HB2 0.02 0.00 0.04 -0.04 2.97 2.99 1duwA1 CYS 59 HB3 0.14 0.06 0.12 -0.04 2.97 3.25 1duwA1 SER 60 H 0.02 0.05 -0.23 -0.55 8.46 7.76 1duwA1 SER 60 HA 0.06 0.31 0.33 -0.75 4.49 4.43 1duwA1 SER 60 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 1duwA1 SER 60 HB3 0.04 0.03 0.14 -0.04 3.93 4.10 1duwA1 THR 61 H -0.01 0.41 -0.67 -0.55 8.28 7.47 1duwA1 THR 61 HA -0.03 0.07 0.32 -0.75 4.39 4.00 1duwA1 THR 61 HB -0.04 -0.02 0.00 -0.04 4.32 4.22 1duwA1 THR 61 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.13 1duwA1 CYS 62 H -0.09 0.33 -0.31 -0.55 8.50 7.88 1duwA1 CYS 62 HA -0.16 0.09 0.77 -0.75 4.58 4.52 1duwA1 CYS 62 HB2 -0.40 0.08 -0.01 -0.04 2.97 2.60 1duwA1 CYS 62 HB3 -0.34 0.01 -0.41 -0.04 2.97 2.20 1duwA1 HIS 63 H -0.06 0.60 0.14 -0.55 8.41 8.54 1duwA1 HIS 63 HA -0.02 0.22 0.81 -0.75 4.63 4.89 1duwA1 HIS 63 HB2 -0.02 -0.06 -0.02 -0.04 3.26 3.13 1duwA1 HIS 63 HB3 -0.01 -0.08 -0.28 -0.04 3.20 2.79 1duwA1 HIS 63 HD2 0.01 -0.05 0.06 -0.04 6.97 6.95 1duwA1 HIS 63 HE1 0.03 0.07 0.05 -0.04 7.75 7.86 1duwA1 THR 64 H 0.01 0.12 -0.03 -0.55 8.28 7.84 1duwA1 THR 64 HA 0.04 0.33 0.79 -0.75 4.39 4.79 1duwA1 THR 64 HB 0.02 -0.04 0.08 -0.04 4.32 4.35 1duwA1 THR 64 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 1duwA1 THR 65 H 0.05 0.67 0.30 -0.55 8.28 8.75 1duwA1 THR 65 HA 0.06 -0.13 0.39 -0.75 4.39 3.96 1duwA1 THR 65 HB 0.05 0.02 0.05 -0.04 4.32 4.41 1duwA1 THR 65 HG23 0.05 0.07 -0.08 -0.04 1.22 1.22 1duwA1 GLU 66 H 0.05 -0.01 -0.19 -0.55 8.60 7.90 1duwA1 GLU 66 HA 0.06 0.15 0.62 -0.75 4.29 4.37 1duwA1 GLU 66 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1duwA1 GLU 66 HB3 0.08 0.10 0.02 -0.04 1.99 2.14 1duwA1 GLU 66 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1duwA1 GLU 66 HG3 0.05 0.07 0.00 -0.04 2.34 2.41 1duwA1 GLY 67 H 0.06 -0.09 -0.29 -0.55 8.43 7.56 1duwA1 GLY 67 HA2 0.05 0.07 0.12 -0.51 4.01 3.73 1duwA1 GLY 67 HA3 0.15 0.27 0.38 -0.51 4.01 4.30 1duwA1 LYS 68 H -0.26 0.26 0.15 -0.55 8.42 8.02 1duwA1 LYS 68 HA -0.56 0.20 0.49 -0.75 4.32 3.71 1duwA1 LYS 68 HB2 -0.18 -0.06 0.18 -0.04 1.87 1.78 1duwA1 LYS 68 HB3 -0.10 0.14 -0.24 -0.04 1.79 1.56 1duwA1 LYS 68 HG2 -0.17 0.15 -0.08 -0.04 1.46 1.31 1duwA1 LYS 68 HG3 -0.22 -0.25 -0.14 -0.04 1.46 0.81 1duwA1 LYS 68 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.53 1duwA1 LYS 68 HD3 -0.06 -0.01 -0.10 -0.04 1.68 1.46 1duwA1 LYS 68 HE2 -0.08 0.00 -0.24 -0.04 2.99 2.63 1duwA1 LYS 68 HE3 -0.10 -0.01 0.04 -0.04 2.99 2.88 1duwA1 ALA 69 H -0.52 0.22 0.15 -0.55 8.40 7.71 1duwA1 ALA 69 HA -0.52 0.09 0.40 -0.75 4.34 3.55 1duwA1 ALA 69 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 1duwA1 GLU 70 H -0.20 0.11 -0.04 -0.55 8.60 7.92 1duwA1 GLU 70 HA -0.12 0.07 0.36 -0.75 4.29 3.85 1duwA1 GLU 70 HB2 -0.16 0.07 0.09 -0.04 2.09 2.05 1duwA1 GLU 70 HB3 -0.13 0.04 0.07 -0.04 1.99 1.94 1duwA1 GLU 70 HG2 -0.08 0.07 0.05 -0.04 2.34 2.34 1duwA1 GLU 70 HG3 -0.09 -0.02 0.07 -0.04 2.34 2.26 1duwA1 GLY 71 H -0.29 0.27 -0.42 -0.55 8.43 7.44 1duwA1 GLY 71 HA2 -0.24 0.25 0.97 -0.51 4.01 4.48 1duwA1 GLY 71 HA3 -0.35 0.09 0.23 -0.51 4.01 3.48 1duwA1 ASN 72 H -0.18 0.70 -0.01 -0.55 8.53 8.49 1duwA1 ASN 72 HA 0.06 0.03 0.35 -0.75 4.76 4.45 1duwA1 ASN 72 HB2 0.05 0.04 -0.49 -0.04 2.88 2.43 1duwA1 ASN 72 HB3 0.10 0.00 0.28 -0.04 2.79 3.13 1duwA1 ASN 72 HD21 0.07 -0.03 0.03 -0.04 7.03 7.07 1duwA1 ASN 72 HD22 0.10 -0.00 0.10 -0.04 7.74 7.89 1duwA1 PHE 73 H -0.39 0.56 -0.15 -0.55 8.34 7.81 1duwA1 PHE 73 HA 0.03 -0.20 0.16 -0.75 4.62 3.86 1duwA1 PHE 73 HB2 0.02 0.25 -0.20 -0.04 3.15 3.19 1duwA1 PHE 73 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 1duwA1 PHE 73 HD2 0.02 0.10 -0.35 -0.04 7.28 7.01 1duwA1 PHE 73 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 1duwA1 PHE 73 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 1duwA1 VAL 74 H 0.11 0.40 -0.72 -0.55 8.24 7.48 1duwA1 VAL 74 HA 0.12 0.03 0.50 -0.75 4.13 4.03 1duwA1 VAL 74 HB 0.41 0.09 0.16 -0.04 2.12 2.74 1duwA1 VAL 74 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1duwA1 VAL 74 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 1duwA1 THR 75 H 0.09 0.14 0.15 -0.55 8.28 8.10 1duwA1 THR 75 HA 0.11 0.20 0.36 -0.75 4.39 4.31 1duwA1 THR 75 HB 0.07 0.10 0.10 -0.04 4.32 4.55 1duwA1 THR 75 HG23 0.09 0.05 -0.12 -0.04 1.22 1.19 1duwA1 LEU 76 H 0.07 0.44 -0.20 -0.55 8.37 8.13 1duwA1 LEU 76 HA -0.00 0.10 0.30 -0.75 4.35 3.98 1duwA1 LEU 76 HB2 0.06 0.29 -0.21 -0.04 1.64 1.74 1duwA1 LEU 76 HB3 0.05 -0.10 -0.10 -0.04 1.64 1.45 1duwA1 LEU 76 HG -0.00 -0.04 -0.23 -0.04 1.64 1.33 1duwA1 LEU 76 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1duwA1 LEU 76 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 1duwA1 ASP 77 H 0.06 0.14 -0.16 -0.55 8.40 7.89 1duwA1 ASP 77 HA 0.15 0.08 0.35 -0.75 4.63 4.46 1duwA1 ASP 77 HB2 0.14 0.03 0.06 -0.04 2.71 2.90 1duwA1 ASP 77 HB3 0.09 -0.01 0.07 -0.04 2.70 2.81 1duwA1 ARG 78 H 0.03 0.06 -0.34 -0.55 8.46 7.65 1duwA1 ARG 78 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1duwA1 ARG 78 HB2 0.03 -0.03 0.07 -0.04 1.90 1.93 1duwA1 ARG 78 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1duwA1 ARG 78 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1duwA1 ARG 78 HG3 -0.05 0.04 -0.22 -0.04 1.67 1.40 1duwA1 ARG 78 HD2 0.02 -0.06 0.05 -0.04 3.22 3.18 1duwA1 ARG 78 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 1duwA1 ALA 79 H -0.18 0.82 -0.11 -0.55 8.40 8.37 1duwA1 ALA 79 HA -0.29 0.04 0.34 -0.75 4.34 3.68 1duwA1 ALA 79 HB3 -0.68 0.00 0.04 -0.04 1.41 0.73 1duwA1 MET 80 H -0.26 0.49 -0.36 -0.55 8.47 7.79 1duwA1 MET 80 HA -0.26 0.05 0.98 -0.75 4.52 4.54 1duwA1 MET 80 HB2 -0.76 0.07 0.03 -0.04 2.15 1.44 1duwA1 MET 80 HB3 -0.39 -0.08 0.09 -0.04 2.03 1.61 1duwA1 MET 80 HG2 -0.20 0.15 0.02 -0.04 2.63 2.55 1duwA1 MET 80 HG3 -0.18 -0.05 -0.05 -0.04 2.56 2.23 1duwA1 MET 80 HE3 -0.16 -0.03 -0.16 -0.04 2.10 1.71 1duwA1 HIS 81 H -0.17 0.51 0.03 -0.55 8.41 8.23 1duwA1 HIS 81 HA 0.01 0.09 1.24 -0.75 4.63 5.22 1duwA1 HIS 81 HB2 0.06 0.04 -0.04 -0.04 3.26 3.28 1duwA1 HIS 81 HB3 0.15 -0.03 0.12 -0.04 3.20 3.40 1duwA1 HIS 81 HD2 0.00 0.02 -0.09 -0.04 6.97 6.86 1duwA1 HIS 81 HE1 0.07 -0.07 -0.03 -0.04 7.75 7.67 1duwA1 ALA 82 H -0.02 0.44 0.04 -0.55 8.40 8.31 1duwA1 ALA 82 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 1duwA1 ALA 82 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1duwA1 THR 83 H 0.03 0.22 0.24 -0.55 8.28 8.21 1duwA1 THR 83 HA 0.01 0.10 0.62 -0.75 4.39 4.36 1duwA1 THR 83 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1duwA1 THR 83 HG23 0.05 0.05 -0.12 -0.04 1.22 1.17 1duwA1 ASN 84 H -0.00 0.17 0.08 -0.55 8.53 8.24 1duwA1 ASN 84 HA -0.00 0.05 0.28 -0.75 4.76 4.33 1duwA1 ASN 84 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.90 1duwA1 ASN 84 HB3 -0.00 -0.09 -0.41 -0.04 2.79 2.24 1duwA1 ASN 84 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 1duwA1 ASN 84 HD22 -0.00 -0.03 0.11 -0.04 7.74 7.79 1duwA1 ILE 85 H -0.01 -0.02 -0.49 -0.55 8.25 7.17 1duwA1 ILE 85 HA -0.02 0.01 0.35 -0.75 4.18 3.77 1duwA1 ILE 85 HB -0.03 -0.05 -0.03 -0.04 1.89 1.74 1duwA1 ILE 85 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.25 1duwA1 ILE 85 HG13 -0.03 -0.05 -0.32 -0.04 1.21 0.77 1duwA1 ILE 85 HG23 -0.05 0.08 -0.21 -0.04 0.93 0.71 1duwA1 ILE 85 HD13 -0.06 0.03 -0.15 -0.04 0.88 0.66 1duwA1 ALA 86 H -0.01 0.06 0.15 -0.55 8.40 8.05 1duwA1 ALA 86 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1duwA1 ALA 86 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1duwA1 LYS 87 H -0.01 0.08 0.11 -0.55 8.42 8.06 1duwA1 LYS 87 HA -0.01 0.07 0.45 -0.75 4.32 4.07 1duwA1 LYS 87 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1duwA1 LYS 87 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.77 1duwA1 LYS 87 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 1duwA1 LYS 87 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.34 1duwA1 LYS 87 HD2 0.00 -0.12 -0.15 -0.04 1.69 1.38 1duwA1 LYS 87 HD3 0.00 0.09 -0.75 -0.04 1.68 0.99 1duwA1 LYS 87 HE2 0.00 0.21 -0.07 -0.04 2.99 3.10 1duwA1 LYS 87 HE3 0.00 -0.11 -0.05 -0.04 2.99 2.80 1duwA1 ARG 88 H -0.00 0.12 0.07 -0.55 8.46 8.09 1duwA1 ARG 88 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1duwA1 ARG 88 HB2 0.01 -0.00 -0.31 -0.04 1.90 1.56 1duwA1 ARG 88 HB3 0.01 0.15 -0.31 -0.04 1.80 1.62 1duwA1 ARG 88 HG2 0.02 0.25 0.08 -0.04 1.67 1.98 1duwA1 ARG 88 HG3 0.02 -0.11 0.02 -0.04 1.67 1.56 1duwA1 ARG 88 HD2 -0.00 -0.07 -0.21 -0.04 3.22 2.90 1duwA1 ARG 88 HD3 -0.02 0.05 0.10 -0.04 3.22 3.31 1duwA1 ALA 89 H 0.01 0.07 0.14 -0.55 8.40 8.07 1duwA1 ALA 89 HA 0.01 0.06 0.37 -0.75 4.34 4.02 1duwA1 ALA 89 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1duwA1 LYS 90 H 0.01 0.07 -0.03 -0.55 8.42 7.93 1duwA1 LYS 90 HA 0.01 0.31 1.10 -0.75 4.32 4.99 1duwA1 LYS 90 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1duwA1 LYS 90 HB3 0.01 -0.05 -0.13 -0.04 1.79 1.58 1duwA1 LYS 90 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1duwA1 LYS 90 HG3 0.02 0.05 -0.33 -0.04 1.46 1.15 1duwA1 LYS 90 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1duwA1 LYS 90 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1duwA1 LYS 90 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1duwA1 LYS 90 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1duwA1 GLY 91 H 0.02 0.06 0.11 -0.55 8.43 8.07 1duwA1 GLY 91 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1duwA1 GLY 91 HA3 0.03 0.11 0.54 -0.51 4.01 4.18 1duwA1 ASN 92 H 0.05 0.10 0.14 -0.55 8.53 8.27 1duwA1 ASN 92 HA 0.03 0.03 0.46 -0.75 4.76 4.53 1duwA1 ASN 92 HB2 0.11 0.05 0.07 -0.04 2.88 3.07 1duwA1 ASN 92 HB3 0.08 0.08 -0.18 -0.04 2.79 2.73 1duwA1 ASN 92 HD21 0.05 -0.12 -0.05 -0.04 7.03 6.86 1duwA1 ASN 92 HD22 0.08 0.49 0.11 -0.04 7.74 8.37 1duwA1 THR 93 H 0.01 0.16 0.11 -0.55 8.28 8.01 1duwA1 THR 93 HA -0.03 0.15 0.80 -0.75 4.39 4.56 1duwA1 THR 93 HB -0.01 -0.03 0.17 -0.04 4.32 4.40 1duwA1 THR 93 HG23 -0.03 0.11 -0.10 -0.04 1.22 1.16 1duwA1 PRO 94 HA -0.16 0.12 0.43 -0.51 4.44 4.32 1duwA1 PRO 94 HB2 -0.33 -0.00 -0.09 -0.04 2.28 1.82 1duwA1 PRO 94 HB3 -1.00 0.01 0.12 -0.04 2.02 1.12 1duwA1 PRO 94 HG2 -0.32 -0.00 0.03 -0.04 2.03 1.70 1duwA1 PRO 94 HG3 -0.76 0.03 0.02 -0.04 2.03 1.28 1duwA1 PRO 94 HD2 -0.12 0.08 0.16 -0.04 3.68 3.76 1duwA1 PRO 94 HD3 -0.08 0.31 0.21 -0.04 3.65 4.04 1duwA1 VAL 95 H -0.12 0.26 0.31 -0.55 8.24 8.15 1duwA1 VAL 95 HA -0.08 0.17 0.94 -0.75 4.13 4.40 1duwA1 VAL 95 HB -0.06 -0.10 0.09 -0.04 2.12 2.01 1duwA1 VAL 95 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1duwA1 VAL 95 HG23 -0.07 0.03 -0.11 -0.04 0.95 0.76 1duwA1 SER 96 H -0.09 0.04 0.15 -0.55 8.46 8.01 1duwA1 SER 96 HA -0.16 0.44 0.91 -0.75 4.49 4.93 1duwA1 SER 96 HB2 -0.12 -0.08 -0.36 -0.04 3.95 3.35 1duwA1 SER 96 HB3 -0.10 0.07 -0.06 -0.04 3.93 3.79 1duwA1 CYS 97 H -0.20 0.32 0.28 -0.55 8.50 8.35 1duwA1 CYS 97 HA -0.26 0.05 0.44 -0.75 4.58 4.05 1duwA1 CYS 97 HB2 -0.21 0.09 0.13 -0.04 2.97 2.94 1duwA1 CYS 97 HB3 -0.26 -0.03 0.08 -0.04 2.97 2.72 1duwA1 VAL 98 H -0.10 0.35 -0.03 -0.55 8.24 7.91 1duwA1 VAL 98 HA -0.04 0.06 0.45 -0.75 4.13 3.85 1duwA1 VAL 98 HB 0.11 0.09 -0.05 -0.04 2.12 2.22 1duwA1 VAL 98 HG13 0.30 0.00 -0.13 -0.04 0.97 1.10 1duwA1 VAL 98 HG23 0.20 0.04 0.10 -0.04 0.95 1.25 1duwA1 SER 99 H -0.05 0.12 -0.25 -0.55 8.46 7.73 1duwA1 SER 99 HA 0.01 0.06 0.43 -0.75 4.49 4.23 1duwA1 SER 99 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 1duwA1 SER 99 HB3 -0.02 0.37 0.15 -0.04 3.93 4.38 1duwA1 CYS 100 H -0.08 0.44 -0.19 -0.55 8.50 8.13 1duwA1 CYS 100 HA 0.00 0.06 0.43 -0.75 4.58 4.31 1duwA1 CYS 100 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 1duwA1 CYS 100 HB3 -0.02 0.10 0.09 -0.04 2.97 3.11 1duwA1 HIS 101 H -0.06 0.45 -0.14 -0.55 8.41 8.11 1duwA1 HIS 101 HA -0.05 -0.02 0.38 -0.75 4.63 4.19 1duwA1 HIS 101 HB2 -0.07 0.09 0.15 -0.04 3.26 3.39 1duwA1 HIS 101 HB3 -0.21 -0.04 -0.02 -0.04 3.20 2.89 1duwA1 HIS 101 HD2 0.03 -0.10 -0.04 -0.04 6.97 6.82 1duwA1 HIS 101 HE1 0.18 -0.02 -0.03 -0.04 7.75 7.84 1duwA1 GLU 102 H 0.05 0.58 -0.29 -0.55 8.60 8.39 1duwA1 GLU 102 HA -0.04 0.01 0.42 -0.75 4.29 3.93 1duwA1 GLU 102 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 1duwA1 GLU 102 HB3 0.01 0.09 0.16 -0.04 1.99 2.21 1duwA1 GLU 102 HG2 -0.01 -0.00 -0.13 -0.04 2.34 2.15 1duwA1 GLU 102 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1duwA1 GLN 103 H 0.01 0.61 -0.10 -0.55 8.47 8.44 1duwA1 GLN 103 HA -0.01 -0.00 0.38 -0.75 4.36 3.98 1duwA1 GLN 103 HB2 0.01 0.23 0.28 -0.04 2.15 2.63 1duwA1 GLN 103 HB3 0.00 -0.07 -0.06 -0.04 2.02 1.85 1duwA1 GLN 103 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1duwA1 GLN 103 HG3 -0.00 0.08 0.01 -0.04 2.39 2.44 1duwA1 GLN 103 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1duwA1 GLN 103 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1duwA1 GLN 104 H 0.00 0.53 -0.26 -0.55 8.47 8.20 1duwA1 GLN 104 HA -0.01 -0.02 0.37 -0.75 4.36 3.94 1duwA1 GLN 104 HB2 -0.04 0.27 0.17 -0.04 2.15 2.50 1duwA1 GLN 104 HB3 -0.04 -0.10 -0.00 -0.04 2.02 1.84 1duwA1 GLN 104 HG2 0.03 0.19 0.02 -0.04 2.40 2.60 1duwA1 GLN 104 HG3 0.00 -0.07 0.00 -0.04 2.39 2.28 1duwA1 GLN 104 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1duwA1 GLN 104 HE22 0.02 0.03 -0.04 -0.04 7.69 7.65 1duwA1 THR 105 H -0.10 0.42 -0.17 -0.55 8.28 7.89 1duwA1 THR 105 HA -0.10 -0.04 0.39 -0.75 4.39 3.89 1duwA1 THR 105 HB -0.77 -0.03 0.01 -0.04 4.32 3.49 1duwA1 THR 105 HG23 -0.37 0.05 0.03 -0.04 1.22 0.88 1duwA1 LYS 106 H -0.03 0.34 -0.31 -0.55 8.42 7.86 1duwA1 LYS 106 HA 0.02 0.16 0.68 -0.75 4.32 4.42 1duwA1 LYS 106 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 1duwA1 LYS 106 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 1duwA1 LYS 106 HG2 -0.01 0.12 -0.02 -0.04 1.46 1.50 1duwA1 LYS 106 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.30 1duwA1 LYS 106 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1duwA1 LYS 106 HD3 0.04 0.06 -0.16 -0.04 1.68 1.58 1duwA1 LYS 106 HE2 0.02 -0.10 -0.02 -0.04 2.99 2.84 1duwA1 LYS 106 HE3 0.04 0.08 -0.01 -0.04 2.99 3.05 1duwA1 GLU 107 H -0.00 0.44 0.01 -0.55 8.60 8.50 1duwA1 GLU 107 HA 0.01 0.15 0.73 -0.75 4.29 4.42 1duwA1 GLU 107 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1duwA1 GLU 107 HB3 0.00 -0.09 0.02 -0.04 1.99 1.87 1duwA1 GLU 107 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1duwA1 GLU 107 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1duwA1 ARG 108 H 0.00 0.39 -0.06 -0.55 8.46 8.24 1duwA1 ARG 108 HA 0.01 0.07 0.80 -0.75 4.34 4.47 1duwA1 ARG 108 HB2 0.01 0.08 0.20 -0.04 1.90 2.15 1duwA1 ARG 108 HB3 0.01 -0.09 0.10 -0.04 1.80 1.78 1duwA1 ARG 108 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.61 1duwA1 ARG 108 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 1duwA1 ARG 108 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.19 1duwA1 ARG 108 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 1duwA1 ARG 109 H 0.01 0.19 0.18 -0.55 8.46 8.28 1duwA1 ARG 109 HA 0.02 0.20 0.34 -0.75 4.34 4.15 1duwA1 ARG 109 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1duwA1 ARG 109 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 1duwA1 ARG 109 HG2 0.01 -0.03 -0.21 -0.04 1.67 1.41 1duwA1 ARG 109 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 1duwA1 ARG 109 HD2 0.00 0.17 -0.08 -0.04 3.22 3.28 1duwA1 ARG 109 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1duwA1 GLU 110 H 0.02 0.06 -0.21 -0.55 8.60 7.93 1duwA1 GLU 110 HA 0.03 0.10 0.44 -0.75 4.29 4.11 1duwA1 GLU 110 HB2 0.04 0.04 -0.04 -0.04 2.09 2.09 1duwA1 GLU 110 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1duwA1 GLU 110 HG2 0.04 -0.00 -0.17 -0.04 2.34 2.16 1duwA1 GLU 110 HG3 0.03 0.09 -0.07 -0.04 2.34 2.34 1duwA1 CYS 111 H 0.05 0.31 -0.35 -0.55 8.50 7.96 1duwA1 CYS 111 HA 0.15 0.10 0.82 -0.75 4.58 4.90 1duwA1 CYS 111 HB2 0.04 0.25 0.14 -0.04 2.97 3.35 1duwA1 CYS 111 HB3 0.08 -0.08 0.08 -0.04 2.97 3.01 1duwA1 ALA 112 H 0.06 0.47 0.03 -0.55 8.40 8.41 1duwA1 ALA 112 HA 0.10 0.14 0.34 -0.75 4.34 4.17 1duwA1 ALA 112 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.37 1duwA1 GLY 113 H 0.06 0.14 -0.54 -0.55 8.43 7.54 1duwA1 GLY 113 HA2 0.04 0.17 0.51 -0.51 4.01 4.22 1duwA1 GLY 113 HA3 0.05 0.01 0.22 -0.51 4.01 3.78 1duwA1 CYS 114 H 0.03 0.18 -0.01 -0.55 8.50 8.15 1duwA1 CYS 114 HA -0.05 0.06 0.38 -0.75 4.58 4.22 1duwA1 CYS 114 HB2 -0.07 0.10 0.13 -0.04 2.97 3.09 1duwA1 CYS 114 HB3 -0.20 -0.02 -0.02 -0.04 2.97 2.69 1duwA1 HIS 115 H 0.10 0.52 -0.17 -0.55 8.41 8.31 1duwA1 HIS 115 HA 0.02 0.00 0.48 -0.75 4.63 4.38 1duwA1 HIS 115 HB2 0.03 0.26 -0.05 -0.04 3.26 3.45 1duwA1 HIS 115 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 1duwA1 HIS 115 HD2 0.07 0.14 0.08 -0.04 6.97 7.21 1duwA1 HIS 115 HE1 0.09 -0.06 -0.07 -0.04 7.75 7.65 1duwA1 ALA 116 H 0.04 0.36 -0.76 -0.55 8.40 7.49 1duwA1 ALA 116 HA 0.04 0.07 0.66 -0.75 4.34 4.36 1duwA1 ALA 116 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1duwA1 ILE 117 H -0.02 0.34 -0.29 -0.55 8.25 7.73 1duwA1 ILE 117 HA -0.01 0.21 1.04 -0.75 4.18 4.67 1duwA1 ILE 117 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1duwA1 ILE 117 HG12 -0.05 0.03 0.11 -0.04 1.49 1.53 1duwA1 ILE 117 HG13 -0.06 0.13 -0.10 -0.04 1.21 1.15 1duwA1 ILE 117 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.74 1duwA1 ILE 117 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 1duwA1 VAL 118 H -0.04 0.15 -0.07 -0.55 8.24 7.72 1duwA1 VAL 118 HA -0.01 0.18 0.83 -0.75 4.13 4.37 1duwA1 VAL 118 HB -0.20 -0.03 0.04 -0.04 2.12 1.89 1duwA1 VAL 118 HG13 -0.03 -0.04 -0.40 -0.04 0.97 0.45 1duwA1 VAL 118 HG23 -0.18 0.07 -0.06 -0.04 0.95 0.73 1duwA1 THR 119 H -0.01 0.20 0.08 -0.55 8.28 8.00 1duwA1 THR 119 HA -0.03 0.20 0.77 -0.75 4.39 4.57 1duwA1 THR 119 HB -0.07 -0.07 0.14 -0.04 4.32 4.28 1duwA1 THR 119 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 1duwA1 PRO 120 HA -0.05 -0.03 0.37 -0.51 4.44 4.23 1duwA1 PRO 120 HB2 -0.35 -0.06 -0.10 -0.04 2.28 1.73 1duwA1 PRO 120 HB3 -0.09 0.05 0.04 -0.04 2.02 1.98 1duwA1 PRO 120 HG2 -0.16 0.01 0.03 -0.04 2.03 1.88 1duwA1 PRO 120 HG3 -0.10 0.06 0.03 -0.04 2.03 1.98 1duwA1 PRO 120 HD2 -0.04 0.13 0.25 -0.04 3.68 3.97 1duwA1 PRO 120 HD3 0.01 0.28 -0.02 -0.04 3.65 3.88 1duwA1 LYS 121 H -0.07 0.06 0.18 -0.55 8.42 8.04 1duwA1 LYS 121 HA -0.08 0.21 0.50 -0.75 4.32 4.19 1duwA1 LYS 121 HB2 0.01 -0.10 0.14 -0.04 1.87 1.89 1duwA1 LYS 121 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1duwA1 LYS 121 HG2 -0.02 0.15 0.01 -0.04 1.46 1.56 1duwA1 LYS 121 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1duwA1 LYS 121 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1duwA1 LYS 121 HD3 0.03 -0.05 0.00 -0.04 1.68 1.61 1duwA1 LYS 121 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1duwA1 LYS 121 HE3 -0.01 0.06 -0.00 -0.04 2.99 3.00 1duwA1 ARG 122 H -0.29 0.03 -0.01 -0.55 8.46 7.64 1duwA1 ARG 122 HA -0.54 -0.02 0.29 -0.75 4.34 3.31 1duwA1 ARG 122 HB2 -0.49 0.18 -0.25 -0.04 1.90 1.29 1duwA1 ARG 122 HB3 -0.88 -0.00 0.12 -0.04 1.80 1.00 1duwA1 ARG 122 HG2 -3.01 -0.03 -0.01 -0.04 1.67 -1.43 1duwA1 ARG 122 HG3 -0.87 -0.02 -0.25 -0.04 1.67 0.49 1duwA1 ARG 122 HD2 -0.65 0.04 -0.08 -0.04 3.22 2.49 1duwA1 ARG 122 HD3 -1.91 -0.02 -0.04 -0.04 3.22 1.21 1duwA1 ASP 123 H 0.12 -0.08 -0.15 -0.55 8.40 7.74 1duwA1 ASP 123 HA 0.08 0.29 0.58 -0.75 4.63 4.83 1duwA1 ASP 123 HB2 0.07 -0.10 0.18 -0.04 2.71 2.82 1duwA1 ASP 123 HB3 0.05 0.17 -0.03 -0.04 2.70 2.85 1duwA1 GLN 124 H 0.09 0.21 0.14 -0.55 8.47 8.36 1duwA1 GLN 124 HA 0.11 0.11 0.39 -0.75 4.36 4.22 1duwA1 GLN 124 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1duwA1 GLN 124 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 1duwA1 GLN 124 HG2 0.05 0.04 -0.11 -0.04 2.40 2.34 1duwA1 GLN 124 HG3 0.05 0.01 0.07 -0.04 2.39 2.48 1duwA1 GLN 124 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 1duwA1 GLN 124 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1duwA1 ALA 125 H 0.13 0.05 -0.18 -0.55 8.40 7.86 1duwA1 ALA 125 HA 0.08 0.15 0.40 -0.75 4.34 4.22 1duwA1 ALA 125 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 1duwA1 TRP 126 H 0.36 0.04 -0.38 -0.55 7.97 7.45 1duwA1 TRP 126 HA 0.20 0.15 0.45 -0.75 4.62 4.67 1duwA1 TRP 126 HB2 0.15 -0.15 0.10 -0.04 3.23 3.29 1duwA1 TRP 126 HB3 0.12 0.18 0.03 -0.04 3.23 3.51 1duwA1 TRP 126 HD1 0.39 0.05 0.04 -0.04 7.22 7.65 1duwA1 TRP 126 HE1 -0.13 0.04 -0.03 -0.04 10.20 10.04 1duwA1 TRP 126 HE3 0.09 0.07 -0.18 -0.04 7.59 7.53 1duwA1 TRP 126 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.40 1duwA1 TRP 126 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 1duwA1 TRP 126 HH2 0.06 0.02 -0.02 -0.04 7.19 7.21 1duwA1 CYS 127 H 0.32 0.40 -0.10 -0.55 8.50 8.58 1duwA1 CYS 127 HA -0.07 0.03 0.36 -0.75 4.58 4.14 1duwA1 CYS 127 HB2 0.09 0.10 0.08 -0.04 2.97 3.19 1duwA1 CYS 127 HB3 0.10 -0.05 0.03 -0.04 2.97 3.01 1duwA1 ALA 128 H 0.07 0.56 -0.18 -0.55 8.40 8.30 1duwA1 ALA 128 HA 0.05 0.13 0.32 -0.75 4.34 4.08 1duwA1 ALA 128 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 1duwA1 THR 129 H -0.14 0.28 -0.66 -0.55 8.28 7.20 1duwA1 THR 129 HA -0.25 0.09 0.41 -0.75 4.39 3.89 1duwA1 THR 129 HB -0.85 -0.00 0.06 -0.04 4.32 3.49 1duwA1 THR 129 HG23 -1.12 -0.02 -0.17 -0.04 1.22 -0.13 1duwA1 CYS 130 H -0.22 0.29 -0.14 -0.55 8.50 7.88 1duwA1 CYS 130 HA -0.17 0.13 0.76 -0.75 4.58 4.56 1duwA1 CYS 130 HB2 -0.27 0.10 0.13 -0.04 2.97 2.89 1duwA1 CYS 130 HB3 -0.30 -0.10 -0.04 -0.04 2.97 2.49 1duwA1 HIS 131 H -0.06 0.55 0.04 -0.55 8.41 8.40 1duwA1 HIS 131 HA -0.06 0.06 0.34 -0.75 4.63 4.22 1duwA1 HIS 131 HB2 -0.04 0.01 0.00 -0.04 3.26 3.19 1duwA1 HIS 131 HB3 -0.03 -0.08 0.14 -0.04 3.20 3.20 1duwA1 HIS 131 HD2 -0.04 0.05 0.05 -0.04 6.97 6.99 1duwA1 HIS 131 HE1 0.02 -0.08 -0.11 -0.04 7.75 7.54 1duwA1 ASN 132 H -0.07 0.23 0.06 -0.55 8.53 8.20 1duwA1 ASN 132 HA -0.01 0.18 0.81 -0.75 4.76 4.98 1duwA1 ASN 132 HB2 -0.06 -0.07 0.06 -0.04 2.88 2.77 1duwA1 ASN 132 HB3 -0.09 0.28 -0.36 -0.04 2.79 2.58 1duwA1 ASN 132 HD21 -0.13 -0.07 0.09 -0.04 7.03 6.88 1duwA1 ASN 132 HD22 -0.18 0.13 0.04 -0.04 7.74 7.69 1duwA1 VAL 133 H -0.04 0.53 0.00 -0.55 8.24 8.19 1duwA1 VAL 133 HA -0.04 -0.07 0.29 -0.75 4.13 3.55 1duwA1 VAL 133 HB -0.10 0.02 -0.12 -0.04 2.12 1.88 1duwA1 VAL 133 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.82 1duwA1 VAL 133 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1duwA1 THR 134 H -0.01 0.05 0.16 -0.55 8.28 7.93 1duwA1 THR 134 HA 0.01 0.15 0.40 -0.75 4.39 4.19 1duwA1 THR 134 HB 0.01 0.12 0.04 -0.04 4.32 4.45 1duwA1 THR 134 HG23 0.02 -0.03 0.02 -0.04 1.22 1.18 1duwA1 SER 135 H 0.01 0.18 0.16 -0.55 8.46 8.27 1duwA1 SER 135 HA 0.02 0.19 0.45 -0.75 4.49 4.40 1duwA1 SER 135 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1duwA1 SER 135 HB3 0.01 0.06 0.11 -0.04 3.93 4.08 1duwA1 SER 136 H 0.02 -0.02 -0.53 -0.55 8.46 7.39 1duwA1 SER 136 HA 0.02 0.07 0.37 -0.75 4.49 4.20 1duwA1 SER 136 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 1duwA1 SER 136 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 1duwA1 MET 137 H 0.03 0.41 -0.44 -0.55 8.47 7.92 1duwA1 MET 137 HA 0.06 -0.09 0.35 -0.75 4.52 4.08 1duwA1 MET 137 HB2 0.06 -0.02 -0.00 -0.04 2.15 2.14 1duwA1 MET 137 HB3 0.06 0.12 -0.01 -0.04 2.03 2.15 1duwA1 MET 137 HG2 0.11 0.11 -0.22 -0.04 2.63 2.58 1duwA1 MET 137 HG3 0.16 -0.11 -0.09 -0.04 2.56 2.48 1duwA1 MET 137 HE3 0.09 0.03 -0.13 -0.04 2.10 2.05 1duwA1 THR 138 H 0.05 -0.04 0.19 -0.55 8.28 7.93 1duwA1 THR 138 HA 0.03 0.32 0.63 -0.75 4.39 4.62 1duwA1 THR 138 HB 0.02 0.03 0.17 -0.04 4.32 4.49 1duwA1 THR 138 HG23 0.02 0.06 0.07 -0.04 1.22 1.32 1duwA1 PRO 139 HA 0.04 0.17 0.41 -0.51 4.44 4.55 1duwA1 PRO 139 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 1duwA1 PRO 139 HB3 0.02 0.13 0.07 -0.04 2.02 2.19 1duwA1 PRO 139 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1duwA1 PRO 139 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1duwA1 PRO 139 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1duwA1 PRO 139 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 1duwA1 GLU 140 H 0.01 0.16 -0.13 -0.55 8.60 8.10 1duwA1 GLU 140 HA -0.00 0.12 0.40 -0.75 4.29 4.06 1duwA1 GLU 140 HB2 0.00 0.04 0.10 -0.04 2.09 2.20 1duwA1 GLU 140 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1duwA1 GLU 140 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1duwA1 GLU 140 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 1duwA1 GLN 141 H 0.02 0.08 -0.24 -0.55 8.47 7.78 1duwA1 GLN 141 HA -0.03 0.03 0.37 -0.75 4.36 3.97 1duwA1 GLN 141 HB2 0.06 0.10 0.10 -0.04 2.15 2.37 1duwA1 GLN 141 HB3 0.06 0.02 0.00 -0.04 2.02 2.06 1duwA1 GLN 141 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1duwA1 GLN 141 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 1duwA1 GLN 141 HE21 0.04 0.07 -0.02 -0.04 6.97 7.01 1duwA1 GLN 141 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.64 1duwA1 MET 142 H 0.05 0.50 -0.34 -0.55 8.47 8.13 1duwA1 MET 142 HA 0.22 -0.01 0.34 -0.75 4.52 4.32 1duwA1 MET 142 HB2 0.13 0.04 0.01 -0.04 2.15 2.28 1duwA1 MET 142 HB3 0.06 0.14 0.16 -0.04 2.03 2.35 1duwA1 MET 142 HG2 0.08 0.05 -0.06 -0.04 2.63 2.67 1duwA1 MET 142 HG3 0.08 -0.03 -0.35 -0.04 2.56 2.22 1duwA1 MET 142 HE3 0.11 0.06 -0.09 -0.04 2.10 2.14 1duwA1 GLN 143 H -0.01 0.61 -0.12 -0.55 8.47 8.41 1duwA1 GLN 143 HA -0.03 0.04 0.40 -0.75 4.36 4.02 1duwA1 GLN 143 HB2 -0.02 0.07 0.22 -0.04 2.15 2.37 1duwA1 GLN 143 HB3 -0.03 -0.06 -0.00 -0.04 2.02 1.88 1duwA1 GLN 143 HG2 0.00 0.20 0.04 -0.04 2.40 2.61 1duwA1 GLN 143 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.29 1duwA1 GLN 143 HE21 0.01 0.30 0.11 -0.04 6.97 7.36 1duwA1 GLN 143 HE22 0.02 0.01 -0.09 -0.04 7.69 7.58 1duwA1 GLN 144 H -0.09 0.60 -0.12 -0.55 8.47 8.32 1duwA1 GLN 144 HA -0.10 0.03 0.32 -0.75 4.36 3.85 1duwA1 GLN 144 HB2 -0.12 0.03 0.06 -0.04 2.15 2.08 1duwA1 GLN 144 HB3 -0.10 -0.03 -0.41 -0.04 2.02 1.43 1duwA1 GLN 144 HG2 -0.05 -0.00 -0.06 -0.04 2.40 2.24 1duwA1 GLN 144 HG3 -0.05 0.11 -0.01 -0.04 2.39 2.39 1duwA1 GLN 144 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 1duwA1 GLN 144 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.60 1duwA1 GLY 145 H -0.48 0.84 -0.11 -0.55 8.43 8.14 1duwA1 GLY 145 HA2 -0.67 -0.10 0.42 -0.51 4.01 3.15 1duwA1 GLY 145 HA3 -2.38 0.08 0.28 -0.51 4.01 1.48 1duwA1 ILE 146 H -0.27 0.67 -0.20 -0.55 8.25 7.89 1duwA1 ILE 146 HA 0.02 -0.06 0.22 -0.75 4.18 3.61 1duwA1 ILE 146 HB -0.04 0.20 0.19 -0.04 1.89 2.19 1duwA1 ILE 146 HG12 0.10 -0.01 0.01 -0.04 1.49 1.54 1duwA1 ILE 146 HG13 0.08 0.13 0.04 -0.04 1.21 1.43 1duwA1 ILE 146 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1duwA1 ILE 146 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.82 1duwA1 LYS 147 H -0.11 0.39 -0.27 -0.55 8.42 7.87 1duwA1 LYS 147 HA -0.03 0.10 0.53 -0.75 4.32 4.16 1duwA1 LYS 147 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.80 1duwA1 LYS 147 HB3 -0.04 -0.04 0.11 -0.04 1.79 1.78 1duwA1 LYS 147 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1duwA1 LYS 147 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.39 1duwA1 LYS 147 HD2 -0.04 0.05 -0.22 -0.04 1.69 1.43 1duwA1 LYS 147 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1duwA1 LYS 147 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1duwA1 LYS 147 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1duwA1 GLY 148 H -0.12 0.45 -0.68 -0.55 8.43 7.54 1duwA1 GLY 148 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.75 1duwA1 GLY 148 HA3 -0.03 0.02 0.41 -0.51 4.01 3.90 1duwA1 LYS 149 H -0.11 0.85 -0.10 -0.55 8.42 8.50 1duwA1 LYS 149 HA -0.04 0.27 1.00 -0.75 4.32 4.79 1duwA1 LYS 149 HB2 -0.06 -0.09 -0.01 -0.04 1.87 1.67 1duwA1 LYS 149 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.74 1duwA1 LYS 149 HG2 -0.04 0.23 -0.73 -0.04 1.46 0.87 1duwA1 LYS 149 HG3 -0.04 -0.07 -0.12 -0.04 1.46 1.19 1duwA1 LYS 149 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 1duwA1 LYS 149 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1duwA1 LYS 149 HE2 -0.03 0.11 -0.09 -0.04 2.99 2.95 1duwA1 LYS 149 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.95 1duwA1 LEU 150 H -0.14 0.12 -0.32 -0.55 8.37 7.48 1duwA1 LEU 150 HA -0.07 0.10 0.51 -0.75 4.35 4.13 1duwA1 LEU 150 HB2 -0.25 -0.03 -0.15 -0.04 1.64 1.16 1duwA1 LEU 150 HB3 -0.12 0.00 -0.03 -0.04 1.64 1.46 1duwA1 LEU 150 HG 0.00 0.05 -0.18 -0.04 1.64 1.47 1duwA1 LEU 150 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1duwA1 LEU 150 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1duwA1 PRO 151 HA -0.01 0.21 0.44 -0.51 4.44 4.57 1duwA1 PRO 151 HB2 0.00 -0.26 0.05 -0.04 2.28 2.03 1duwA1 PRO 151 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1duwA1 PRO 151 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1duwA1 PRO 151 HG3 -0.01 0.14 0.11 -0.04 2.03 2.23 1duwA1 PRO 151 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.82 1duwA1 PRO 151 HD3 -0.03 0.31 0.30 -0.04 3.65 4.19 1duwA1 PRO 152 HA 0.03 0.09 0.39 -0.51 4.44 4.44 1duwA1 PRO 152 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 1duwA1 PRO 152 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 1duwA1 PRO 152 HG2 -0.00 0.06 0.11 -0.04 2.03 2.17 1duwA1 PRO 152 HG3 0.00 0.11 0.13 -0.04 2.03 2.23 1duwA1 PRO 152 HD2 -0.00 0.06 0.22 -0.04 3.68 3.93 1duwA1 PRO 152 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 1duwA1 ASP 153 H 0.01 0.14 -0.20 -0.55 8.40 7.80 1duwA1 ASP 153 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1duwA1 ASP 153 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 1duwA1 ASP 153 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 1duwA1 GLN 154 H 0.02 0.24 -0.25 -0.55 8.47 7.94 1duwA1 GLN 154 HA 0.03 0.06 0.46 -0.75 4.36 4.16 1duwA1 GLN 154 HB2 0.02 0.13 0.10 -0.04 2.15 2.35 1duwA1 GLN 154 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1duwA1 GLN 154 HG2 0.02 0.02 -0.00 -0.04 2.40 2.39 1duwA1 GLN 154 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1duwA1 GLN 154 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1duwA1 GLN 154 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1duwA1 ASN 155 H 0.05 0.51 -0.16 -0.55 8.53 8.39 1duwA1 ASN 155 HA 0.13 0.01 0.42 -0.75 4.76 4.56 1duwA1 ASN 155 HB2 0.10 0.07 0.00 -0.04 2.88 3.01 1duwA1 ASN 155 HB3 0.07 0.09 0.19 -0.04 2.79 3.09 1duwA1 ASN 155 HD21 0.22 0.34 0.14 -0.04 7.03 7.69 1duwA1 ASN 155 HD22 0.21 0.02 0.02 -0.04 7.74 7.95 1duwA1 GLU 156 H 0.04 0.71 0.04 -0.55 8.60 8.84 1duwA1 GLU 156 HA 0.04 0.09 0.44 -0.75 4.29 4.10 1duwA1 GLU 156 HB2 0.02 -0.00 0.16 -0.04 2.09 2.24 1duwA1 GLU 156 HB3 0.02 0.10 0.17 -0.04 1.99 2.24 1duwA1 GLU 156 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1duwA1 GLU 156 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1duwA1 ALA 157 H 0.03 0.52 -0.26 -0.55 8.40 8.14 1duwA1 ALA 157 HA 0.02 0.01 0.48 -0.75 4.34 4.10 1duwA1 ALA 157 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1duwA1 LEU 158 H 0.04 0.60 -0.12 -0.55 8.37 8.35 1duwA1 LEU 158 HA 0.03 0.02 0.42 -0.75 4.35 4.06 1duwA1 LEU 158 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 1duwA1 LEU 158 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1duwA1 LEU 158 HG 0.06 0.12 0.02 -0.04 1.64 1.80 1duwA1 LEU 158 HD13 0.13 -0.03 -0.09 -0.04 0.93 0.90 1duwA1 LEU 158 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.75 1duwA1 ALA 159 H 0.03 0.68 -0.10 -0.55 8.40 8.46 1duwA1 ALA 159 HA -0.00 0.01 0.31 -0.75 4.34 3.90 1duwA1 ALA 159 HB3 0.02 -0.02 -0.24 -0.04 1.41 1.13 1duwA1 ALA 160 H 0.02 0.66 -0.16 -0.55 8.40 8.37 1duwA1 ALA 160 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1duwA1 ALA 160 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1duwA1 GLU 161 H 0.01 0.50 -0.20 -0.55 8.60 8.37 1duwA1 GLU 161 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1duwA1 GLU 161 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1duwA1 GLU 161 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1duwA1 GLU 161 HG2 0.01 0.00 -0.16 -0.04 2.34 2.15 1duwA1 GLU 161 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1duwA1 THR 162 H 0.01 0.39 -0.28 -0.55 8.28 7.84 1duwA1 THR 162 HA 0.01 0.02 0.44 -0.75 4.39 4.10 1duwA1 THR 162 HB -0.02 0.10 0.14 -0.04 4.32 4.50 1duwA1 THR 162 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 1duwA1 VAL 163 H -0.01 0.50 -0.06 -0.55 8.24 8.12 1duwA1 VAL 163 HA -0.02 0.05 0.42 -0.75 4.13 3.83 1duwA1 VAL 163 HB -0.00 0.07 0.16 -0.04 2.12 2.31 1duwA1 VAL 163 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1duwA1 VAL 163 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1duwA1 LEU 164 H 0.01 0.53 -0.06 -0.55 8.37 8.30 1duwA1 LEU 164 HA 0.02 0.06 0.47 -0.75 4.35 4.14 1duwA1 LEU 164 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 1duwA1 LEU 164 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1duwA1 LEU 164 HG 0.01 -0.01 0.06 -0.04 1.64 1.65 1duwA1 LEU 164 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1duwA1 LEU 164 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1duwA1 ASN 165 H 0.03 0.34 -0.44 -0.55 8.53 7.92 1duwA1 ASN 165 HA 0.01 0.10 0.73 -0.75 4.76 4.84 1duwA1 ASN 165 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 1duwA1 ASN 165 HB3 0.02 0.00 0.07 -0.04 2.79 2.85 1duwA1 ASN 165 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1duwA1 ASN 165 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1duwA1 HIS 166 H 0.10 0.33 -0.35 -0.55 8.41 7.95 1duwA1 HIS 166 HA -0.02 -0.00 0.58 -0.75 4.63 4.43 1duwA1 HIS 166 HB2 -0.04 0.05 0.12 -0.04 3.26 3.36 1duwA1 HIS 166 HB3 -0.03 0.10 0.17 -0.04 3.20 3.39 1duwA1 HIS 166 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.86 1duwA1 HIS 166 HE1 -0.06 -0.04 -0.14 -0.04 7.75 7.47 1duwA1 LYS 167 H -0.37 0.17 0.12 -0.55 8.42 7.79 1duwA1 LYS 167 HA -0.23 0.16 0.82 -0.75 4.32 4.32 1duwA1 LYS 167 HB2 -0.10 0.02 0.01 -0.04 1.87 1.75 1duwA1 LYS 167 HB3 -0.12 -0.03 0.10 -0.04 1.79 1.70 1duwA1 LYS 167 HG2 -0.08 0.04 0.02 -0.04 1.46 1.40 1duwA1 LYS 167 HG3 -0.07 0.02 -0.01 -0.04 1.46 1.36 1duwA1 LYS 167 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1duwA1 LYS 167 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.56 1duwA1 LYS 167 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 1duwA1 LYS 167 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1duwA1 PRO 168 HA -0.15 0.06 0.33 -0.51 4.44 4.17 1duwA1 PRO 168 HB2 -0.02 0.12 -0.05 -0.04 2.28 2.29 1duwA1 PRO 168 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1duwA1 PRO 168 HG2 -0.05 -0.01 0.01 -0.04 2.03 1.94 1duwA1 PRO 168 HG3 -0.02 0.00 0.02 -0.04 2.03 1.99 1duwA1 PRO 168 HD2 -0.15 0.10 0.19 -0.04 3.68 3.77 1duwA1 PRO 168 HD3 -0.24 0.17 -0.04 -0.04 3.65 3.50 1duwA1 VAL 169 H 0.01 0.16 0.13 -0.55 8.24 7.98 1duwA1 VAL 169 HA -0.01 0.07 0.48 -0.75 4.13 3.91 1duwA1 VAL 169 HB 0.04 0.06 -0.12 -0.04 2.12 2.07 1duwA1 VAL 169 HG13 0.03 -0.07 -0.41 -0.04 0.97 0.48 1duwA1 VAL 169 HG23 0.02 0.17 0.02 -0.04 0.95 1.12 1duwA1 GLN 170 H 0.01 0.09 0.09 -0.55 8.47 8.10 1duwA1 GLN 170 HA 0.01 0.18 0.68 -0.75 4.36 4.48 1duwA1 GLN 170 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1duwA1 GLN 170 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 1duwA1 GLN 170 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.31 1duwA1 GLN 170 HG3 0.01 0.06 0.04 -0.04 2.39 2.46 1duwA1 GLN 170 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1duwA1 GLN 170 HE22 -0.01 0.10 -0.13 -0.04 7.69 7.62 1duwA1 PRO 171 HA 0.04 0.00 0.62 -0.51 4.44 4.59 1duwA1 PRO 171 HB2 0.04 0.09 0.04 -0.04 2.28 2.41 1duwA1 PRO 171 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1duwA1 PRO 171 HG2 0.04 -0.03 -0.06 -0.04 2.03 1.93 1duwA1 PRO 171 HG3 0.06 0.03 0.03 -0.04 2.03 2.10 1duwA1 PRO 171 HD2 0.03 0.00 0.20 -0.04 3.68 3.87 1duwA1 PRO 171 HD3 0.04 0.44 0.16 -0.04 3.65 4.25 1duwA1 LEU 172 H 0.04 0.59 0.34 -0.55 8.37 8.80 1duwA1 LEU 172 HA 0.03 0.01 0.48 -0.75 4.35 4.11 1duwA1 LEU 172 HB2 0.04 -0.05 0.13 -0.04 1.64 1.72 1duwA1 LEU 172 HB3 0.04 0.07 -0.03 -0.04 1.64 1.68 1duwA1 LEU 172 HG 0.04 -0.03 -0.14 -0.04 1.64 1.46 1duwA1 LEU 172 HD13 0.04 0.00 -0.05 -0.04 0.93 0.87 1duwA1 LEU 172 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1duwA1 THR 173 H 0.03 0.08 0.17 -0.55 8.28 8.00 1duwA1 THR 173 HA 0.03 0.21 0.52 -0.75 4.39 4.40 1duwA1 THR 173 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 1duwA1 THR 173 HG23 0.02 0.05 0.05 -0.04 1.22 1.30 1duwA1 ALA 174 H 0.04 0.20 0.13 -0.55 8.40 8.22 1duwA1 ALA 174 HA 0.08 0.15 0.38 -0.75 4.34 4.19 1duwA1 ALA 174 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1duwA1 MET 175 H 0.04 0.01 -0.30 -0.55 8.47 7.67 1duwA1 MET 175 HA 0.04 0.13 0.44 -0.75 4.52 4.37 1duwA1 MET 175 HB2 0.02 -0.04 -0.00 -0.04 2.15 2.09 1duwA1 MET 175 HB3 0.01 0.04 0.06 -0.04 2.03 2.10 1duwA1 MET 175 HG2 0.02 -0.07 -0.00 -0.04 2.63 2.54 1duwA1 MET 175 HG3 0.01 0.02 0.01 -0.04 2.56 2.55 1duwA1 MET 175 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 1duwA1 GLN 176 H 0.04 0.44 -0.64 -0.55 8.47 7.76 1duwA1 GLN 176 HA 0.02 0.12 0.71 -0.75 4.36 4.45 1duwA1 GLN 176 HB2 0.03 0.05 0.13 -0.04 2.15 2.33 1duwA1 GLN 176 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1duwA1 GLN 176 HG2 0.01 0.02 0.06 -0.04 2.40 2.46 1duwA1 GLN 176 HG3 0.02 -0.03 -0.10 -0.04 2.39 2.24 1duwA1 GLN 176 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1duwA1 GLN 176 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1duwA1 GLY 177 H 0.05 0.30 -0.46 -0.55 8.43 7.77 1duwA1 GLY 177 HA2 -0.01 0.21 0.88 -0.51 4.01 4.59 1duwA1 GLY 177 HA3 0.06 -0.02 0.26 -0.51 4.01 3.80 1duwA1 PRO 178 HA -0.05 0.05 0.45 -0.51 4.44 4.38 1duwA1 PRO 178 HB2 -0.17 0.04 -0.13 -0.04 2.28 1.98 1duwA1 PRO 178 HB3 -0.11 0.03 0.10 -0.04 2.02 2.00 1duwA1 PRO 178 HG2 -1.15 -0.04 -0.05 -0.04 2.03 0.75 1duwA1 PRO 178 HG3 -0.25 0.05 0.03 -0.04 2.03 1.82 1duwA1 PRO 178 HD2 -0.47 0.09 0.17 -0.04 3.68 3.43 1duwA1 PRO 178 HD3 -0.16 0.21 0.16 -0.04 3.65 3.82 1duwA1 TYR 179 H 0.11 0.10 0.18 -0.55 8.29 8.14 1duwA1 TYR 179 HA -0.01 0.08 0.53 -0.75 4.56 4.40 1duwA1 TYR 179 HB2 -0.01 0.07 0.14 -0.04 3.06 3.22 1duwA1 TYR 179 HB3 -0.02 -0.03 0.24 -0.04 2.98 3.13 1duwA1 TYR 179 HD2 -0.01 -0.00 0.03 -0.04 7.15 7.13 1duwA1 TYR 179 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1duwA1 LYS 180 H -0.03 0.18 0.14 -0.55 8.42 8.16 1duwA1 LYS 180 HA -0.19 0.10 0.88 -0.75 4.32 4.35 1duwA1 LYS 180 HB2 -0.20 -0.05 -0.00 -0.04 1.87 1.58 1duwA1 LYS 180 HB3 -0.15 0.06 -0.06 -0.04 1.79 1.60 1duwA1 LYS 180 HG2 -0.55 0.00 -0.01 -0.04 1.46 0.86 1duwA1 LYS 180 HG3 -1.64 -0.07 -0.24 -0.04 1.46 -0.53 1duwA1 LYS 180 HD2 -0.18 -0.02 -0.08 -0.04 1.69 1.37 1duwA1 LYS 180 HD3 -0.19 0.08 -0.16 -0.04 1.68 1.38 1duwA1 LYS 180 HE2 -0.32 -0.02 -0.04 -0.04 2.99 2.57 1duwA1 LYS 180 HE3 -0.26 -0.02 -0.05 -0.04 2.99 2.61 1duwA1 VAL 181 H 0.05 0.61 0.27 -0.55 8.24 8.62 1duwA1 VAL 181 HA 0.04 0.20 1.00 -0.75 4.13 4.62 1duwA1 VAL 181 HB 0.27 -0.04 0.11 -0.04 2.12 2.42 1duwA1 VAL 181 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 1duwA1 VAL 181 HG23 0.16 0.01 -0.20 -0.04 0.95 0.89 1duwA1 SER 182 H 0.03 0.19 0.06 -0.55 8.46 8.20 1duwA1 SER 182 HA 0.02 0.17 0.60 -0.75 4.49 4.53 1duwA1 SER 182 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1duwA1 SER 182 HB3 0.02 -0.01 0.17 -0.04 3.93 4.07 1duwA1 ILE 183 H -0.02 0.77 0.30 -0.55 8.25 8.75 1duwA1 ILE 183 HA -0.05 0.01 0.64 -0.75 4.18 4.01 1duwA1 ILE 183 HB -0.22 0.02 0.35 -0.04 1.89 2.00 1duwA1 ILE 183 HG12 -0.08 -0.03 -0.02 -0.04 1.49 1.32 1duwA1 ILE 183 HG13 -0.05 0.18 0.15 -0.04 1.21 1.45 1duwA1 ILE 183 HG23 -0.63 -0.02 -0.00 -0.04 0.93 0.24 1duwA1 ILE 183 HD13 -0.43 0.00 0.05 -0.04 0.88 0.46 1duwA1 ASP 184 H -0.01 0.24 0.27 -0.55 8.40 8.34 1duwA1 ASP 184 HA -0.03 0.17 0.93 -0.75 4.63 4.95 1duwA1 ASP 184 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1duwA1 ASP 184 HB3 0.00 0.02 -0.16 -0.04 2.70 2.52 1duwA1 ALA 185 H 0.02 0.08 0.09 -0.55 8.40 8.04 1duwA1 ALA 185 HA 0.04 0.11 0.38 -0.75 4.34 4.12 1duwA1 ALA 185 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1duwA1 LEU 186 H 0.02 -0.02 -0.50 -0.55 8.37 7.32 1duwA1 LEU 186 HA 0.02 0.29 0.95 -0.75 4.35 4.86 1duwA1 LEU 186 HB2 0.03 -0.01 -0.10 -0.04 1.64 1.52 1duwA1 LEU 186 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 1duwA1 LEU 186 HG 0.12 -0.09 -0.36 -0.04 1.64 1.26 1duwA1 LEU 186 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 1duwA1 LEU 186 HD23 0.02 0.03 -0.02 -0.04 0.89 0.89 1duwA1 ALA 187 H 0.00 0.35 -0.17 -0.55 8.40 8.03 1duwA1 ALA 187 HA -0.01 -0.01 0.27 -0.75 4.34 3.83 1duwA1 ALA 187 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1duwA1 ASP 188 H 0.00 0.05 0.11 -0.55 8.40 8.01 1duwA1 ASP 188 HA -0.02 0.11 0.58 -0.75 4.63 4.56 1duwA1 ASP 188 HB2 -0.01 0.21 -0.19 -0.04 2.71 2.68 1duwA1 ASP 188 HB3 -0.01 -0.24 0.20 -0.04 2.70 2.61 1duwA1 LYS 189 H -0.04 0.13 0.18 -0.55 8.42 8.14 1duwA1 LYS 189 HA -0.15 0.12 0.53 -0.75 4.32 4.06 1duwA1 LYS 189 HB2 -0.12 -0.00 0.14 -0.04 1.87 1.85 1duwA1 LYS 189 HB3 -0.14 -0.02 0.13 -0.04 1.79 1.72 1duwA1 LYS 189 HG2 -1.06 -0.01 -0.11 -0.04 1.46 0.24 1duwA1 LYS 189 HG3 -0.33 0.04 0.13 -0.04 1.46 1.25 1duwA1 LYS 189 HD2 -0.10 -0.00 0.04 -0.04 1.69 1.58 1duwA1 LYS 189 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 1duwA1 LYS 189 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1duwA1 LYS 189 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1duwA1 TYR 190 H 0.04 -0.05 -0.10 -0.55 8.29 7.62 1duwA1 TYR 190 HA -0.02 0.14 1.07 -0.75 4.56 5.00 1duwA1 TYR 190 HB2 -0.30 -0.05 -0.12 -0.04 3.06 2.54 1duwA1 TYR 190 HB3 0.00 0.17 -0.25 -0.04 2.98 2.86 1duwA1 TYR 190 HD2 -0.07 -0.01 -0.28 -0.04 7.15 6.75 1duwA1 TYR 190 HE2 0.04 -0.05 -0.06 -0.04 6.85 6.73 1duwA1 GLU 191 H 0.17 0.74 0.07 -0.55 8.60 9.03 1duwA1 GLU 191 HA 0.04 0.05 0.39 -0.75 4.29 4.02 1duwA1 GLU 191 HB2 0.09 -0.06 0.04 -0.04 2.09 2.12 1duwA1 GLU 191 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 1duwA1 GLU 191 HG2 0.07 0.17 -0.11 -0.04 2.34 2.43 1duwA1 GLU 191 HG3 0.05 -0.06 0.01 -0.04 2.34 2.29 1duwA1 PRO 192 HA -0.00 0.10 0.52 -0.51 4.44 4.55 1duwA1 PRO 192 HB2 0.02 -0.05 -0.23 -0.04 2.28 1.98 1duwA1 PRO 192 HB3 -0.00 -0.03 -0.39 -0.04 2.02 1.56 1duwA1 PRO 192 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 1duwA1 PRO 192 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1duwA1 PRO 192 HD2 0.03 0.08 0.16 -0.04 3.68 3.90 1duwA1 PRO 192 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 1duwA1 SER 193 H -0.03 0.42 0.28 -0.55 8.46 8.59 1duwA1 SER 193 HA 0.05 0.29 0.82 -0.75 4.49 4.89 1duwA1 SER 193 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 1duwA1 SER 193 HB3 -0.09 -0.16 0.27 -0.04 3.93 3.92 1duwA1 ASN 194 H 0.03 0.27 0.12 -0.55 8.53 8.41 1duwA1 ASN 194 HA 0.03 0.03 0.64 -0.75 4.76 4.71 1duwA1 ASN 194 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1duwA1 ASN 194 HB3 0.01 0.02 0.20 -0.04 2.79 2.98 1duwA1 ASN 194 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.90 1duwA1 ASN 194 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 1duwA1 PHE 195 H 0.15 0.64 0.35 -0.55 8.34 8.92 1duwA1 PHE 195 HA -0.07 0.07 0.49 -0.75 4.62 4.37 1duwA1 PHE 195 HB2 -0.10 0.06 0.16 -0.04 3.15 3.23 1duwA1 PHE 195 HB3 -0.05 -0.05 0.28 -0.04 3.06 3.20 1duwA1 PHE 195 HD2 -0.11 -0.01 -0.01 -0.04 7.28 7.11 1duwA1 PHE 195 HE2 -0.75 0.04 -0.04 -0.04 7.38 6.59 1duwA1 PHE 195 HZ -0.54 0.05 -0.06 -0.04 7.32 6.73 1duwA1 THR 196 H -0.20 0.23 0.17 -0.55 8.28 7.93 1duwA1 THR 196 HA -0.27 0.13 0.64 -0.75 4.39 4.13 1duwA1 THR 196 HB -0.11 -0.11 0.21 -0.04 4.32 4.27 1duwA1 THR 196 HG23 -0.08 0.05 0.07 -0.04 1.22 1.22 1duwA1 HIS 197 H -0.35 0.44 -0.05 -0.55 8.41 7.90 1duwA1 HIS 197 HA -0.84 0.00 0.29 -0.75 4.63 3.33 1duwA1 HIS 197 HB2 -0.08 -0.08 -0.07 -0.04 3.26 3.00 1duwA1 HIS 197 HB3 -0.11 0.20 -0.28 -0.04 3.20 2.96 1duwA1 HIS 197 HD2 0.01 0.07 -0.48 -0.04 6.97 6.51 1duwA1 HIS 197 HE1 0.27 0.03 -0.02 -0.04 7.75 7.99 1duwA1 ARG 198 H -0.02 0.87 0.18 -0.55 8.46 8.94 1duwA1 ARG 198 HA 0.14 0.07 0.51 -0.75 4.34 4.31 1duwA1 ARG 198 HB2 0.13 0.25 0.17 -0.04 1.90 2.40 1duwA1 ARG 198 HB3 0.13 -0.08 0.17 -0.04 1.80 1.98 1duwA1 ARG 198 HG2 0.09 -0.10 -0.22 -0.04 1.67 1.40 1duwA1 ARG 198 HG3 0.09 0.01 -0.14 -0.04 1.67 1.59 1duwA1 ARG 198 HD2 0.21 -0.06 -0.04 -0.04 3.22 3.28 1duwA1 ARG 198 HD3 0.08 -0.11 -0.15 -0.04 3.22 3.00 1duwA1 ARG 199 H -0.06 0.12 -0.18 -0.55 8.46 7.79 1duwA1 ARG 199 HA 0.00 0.03 0.42 -0.75 4.34 4.03 1duwA1 ARG 199 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 1duwA1 ARG 199 HB3 -0.06 0.07 0.11 -0.04 1.80 1.88 1duwA1 ARG 199 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 1duwA1 ARG 199 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.64 1duwA1 ARG 199 HD2 -0.06 0.00 0.00 -0.04 3.22 3.12 1duwA1 ARG 199 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1duwA1 HIS 200 H 0.00 0.74 -0.09 -0.55 8.41 8.51 1duwA1 HIS 200 HA -0.07 0.00 0.41 -0.75 4.63 4.22 1duwA1 HIS 200 HB2 -0.36 0.15 0.18 -0.04 3.26 3.20 1duwA1 HIS 200 HB3 -0.08 -0.01 -0.07 -0.04 3.20 3.01 1duwA1 HIS 200 HD2 0.13 0.02 -0.02 -0.04 6.97 7.06 1duwA1 HIS 200 HE1 0.02 -0.04 0.03 -0.04 7.75 7.72 1duwA1 MET 201 H 0.02 0.56 -0.05 -0.55 8.47 8.45 1duwA1 MET 201 HA 0.03 0.02 0.40 -0.75 4.52 4.21 1duwA1 MET 201 HB2 0.04 0.08 0.13 -0.04 2.15 2.36 1duwA1 MET 201 HB3 0.07 0.06 0.16 -0.04 2.03 2.28 1duwA1 MET 201 HG2 0.08 -0.03 -0.10 -0.04 2.63 2.54 1duwA1 MET 201 HG3 0.04 -0.06 -0.12 -0.04 2.56 2.38 1duwA1 MET 201 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1duwA1 ALA 202 H 0.02 0.57 -0.22 -0.55 8.40 8.23 1duwA1 ALA 202 HA 0.02 -0.01 0.50 -0.75 4.34 4.10 1duwA1 ALA 202 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 1duwA1 SER 203 H -0.02 0.64 -0.03 -0.55 8.46 8.50 1duwA1 SER 203 HA -0.02 -0.01 0.50 -0.75 4.49 4.21 1duwA1 SER 203 HB2 -0.06 -0.05 0.14 -0.04 3.95 3.94 1duwA1 SER 203 HB3 -0.08 0.15 0.24 -0.04 3.93 4.19 1duwA1 LEU 204 H -0.00 0.65 -0.03 -0.55 8.37 8.44 1duwA1 LEU 204 HA 0.01 0.03 0.39 -0.75 4.35 4.04 1duwA1 LEU 204 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1duwA1 LEU 204 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.59 1duwA1 LEU 204 HG 0.02 0.04 0.08 -0.04 1.64 1.74 1duwA1 LEU 204 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1duwA1 LEU 204 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1duwA1 MET 205 H 0.02 0.54 -0.18 -0.55 8.47 8.31 1duwA1 MET 205 HA 0.04 0.03 0.47 -0.75 4.52 4.32 1duwA1 MET 205 HB2 0.03 0.07 0.18 -0.04 2.15 2.39 1duwA1 MET 205 HB3 0.04 -0.07 0.02 -0.04 2.03 1.97 1duwA1 MET 205 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 1duwA1 MET 205 HG3 0.03 0.13 0.10 -0.04 2.56 2.77 1duwA1 MET 205 HE3 0.04 -0.02 -0.03 -0.04 2.10 2.05 1duwA1 GLU 206 H 0.02 0.53 -0.14 -0.55 8.60 8.46 1duwA1 GLU 206 HA 0.02 -0.02 0.49 -0.75 4.29 4.02 1duwA1 GLU 206 HB2 0.01 0.23 0.29 -0.04 2.09 2.57 1duwA1 GLU 206 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1duwA1 GLU 206 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1duwA1 GLU 206 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1duwA1 ARG 207 H 0.02 0.47 -0.17 -0.55 8.46 8.22 1duwA1 ARG 207 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1duwA1 ARG 207 HB2 0.03 0.16 0.07 -0.04 1.90 2.12 1duwA1 ARG 207 HB3 0.02 -0.12 0.13 -0.04 1.80 1.79 1duwA1 ARG 207 HG2 0.00 0.09 0.15 -0.04 1.67 1.88 1duwA1 ARG 207 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1duwA1 ARG 207 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 1duwA1 ARG 207 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.14 1duwA1 ILE 208 H 0.04 0.31 -0.51 -0.55 8.25 7.54 1duwA1 ILE 208 HA 0.04 0.22 1.06 -0.75 4.18 4.75 1duwA1 ILE 208 HB 0.09 -0.16 0.15 -0.04 1.89 1.92 1duwA1 ILE 208 HG12 0.08 0.22 0.09 -0.04 1.49 1.84 1duwA1 ILE 208 HG13 0.09 0.05 -0.12 -0.04 1.21 1.19 1duwA1 ILE 208 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.80 1duwA1 ILE 208 HD13 0.22 -0.04 -0.03 -0.04 0.88 0.99 1duwA1 LYS 209 H 0.03 0.37 -0.19 -0.55 8.42 8.08 1duwA1 LYS 209 HA 0.04 -0.07 0.48 -0.75 4.32 4.01 1duwA1 LYS 209 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 1duwA1 LYS 209 HB3 0.02 0.18 0.23 -0.04 1.79 2.18 1duwA1 LYS 209 HG2 0.01 -0.00 -0.27 -0.04 1.46 1.16 1duwA1 LYS 209 HG3 0.02 -0.05 0.02 -0.04 1.46 1.40 1duwA1 LYS 209 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1duwA1 LYS 209 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1duwA1 LYS 209 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1duwA1 LYS 209 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 1duwA1 GLY 210 H 0.02 0.13 0.20 -0.55 8.43 8.23 1duwA1 GLY 210 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 1duwA1 GLY 210 HA3 0.01 0.09 0.47 -0.51 4.01 4.06 1duwA1 ASP 211 H 0.02 0.70 -0.24 -0.55 8.40 8.33 1duwA1 ASP 211 HA -0.02 0.06 0.52 -0.75 4.63 4.44 1duwA1 ASP 211 HB2 0.01 0.16 0.09 -0.04 2.71 2.93 1duwA1 ASP 211 HB3 0.01 -0.05 0.18 -0.04 2.70 2.80 1duwA1 LYS 212 H -0.04 0.18 0.24 -0.55 8.42 8.24 1duwA1 LYS 212 HA -0.03 0.14 0.49 -0.75 4.32 4.18 1duwA1 LYS 212 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.86 1duwA1 LYS 212 HB3 -0.07 0.02 0.05 -0.04 1.79 1.74 1duwA1 LYS 212 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1duwA1 LYS 212 HG3 -0.03 0.15 0.06 -0.04 1.46 1.61 1duwA1 LYS 212 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.61 1duwA1 LYS 212 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1duwA1 LYS 212 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1duwA1 LYS 212 HE3 -0.02 0.05 0.03 -0.04 2.99 3.02 1duwA1 LEU 213 H -0.08 0.09 -0.08 -0.55 8.37 7.75 1duwA1 LEU 213 HA -0.07 0.13 0.45 -0.75 4.35 4.10 1duwA1 LEU 213 HB2 -0.15 0.02 0.08 -0.04 1.64 1.55 1duwA1 LEU 213 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 1duwA1 LEU 213 HG -0.17 0.02 -0.19 -0.04 1.64 1.27 1duwA1 LEU 213 HD13 -0.44 0.00 0.03 -0.04 0.93 0.48 1duwA1 LEU 213 HD23 -0.20 0.01 0.01 -0.04 0.89 0.67 1duwA1 ALA 214 H -0.07 0.04 -0.19 -0.55 8.40 7.63 1duwA1 ALA 214 HA -0.36 0.05 0.31 -0.75 4.34 3.59 1duwA1 ALA 214 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1duwA1 GLU 215 H -0.05 0.59 -0.19 -0.55 8.60 8.41 1duwA1 GLU 215 HA 0.02 0.05 0.39 -0.75 4.29 4.00 1duwA1 GLU 215 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1duwA1 GLU 215 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.92 1duwA1 GLU 215 HG2 0.05 -0.01 0.02 -0.04 2.34 2.35 1duwA1 GLU 215 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1duwA1 ALA 216 H -0.05 0.45 -0.31 -0.55 8.40 7.95 1duwA1 ALA 216 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1duwA1 ALA 216 HB3 -0.25 0.00 0.09 -0.04 1.41 1.21 1duwA1 PHE 217 H 0.10 0.43 -0.14 -0.55 8.34 8.18 1duwA1 PHE 217 HA 0.07 0.15 0.73 -0.75 4.62 4.81 1duwA1 PHE 217 HB2 -0.04 0.09 0.06 -0.04 3.15 3.23 1duwA1 PHE 217 HB3 0.21 -0.10 0.03 -0.04 3.06 3.16 1duwA1 PHE 217 HD2 0.07 0.07 0.04 -0.04 7.28 7.41 1duwA1 PHE 217 HE2 -0.52 0.00 -0.02 -0.04 7.38 6.80 1duwA1 PHE 217 HZ -0.11 -0.03 -0.08 -0.04 7.32 7.05 1duwA1 HIS 218 H 0.02 0.55 -0.27 -0.55 8.41 8.16 1duwA1 HIS 218 HA 0.14 -0.01 0.64 -0.75 4.63 4.65 1duwA1 HIS 218 HB2 0.09 0.09 0.18 -0.04 3.26 3.58 1duwA1 HIS 218 HB3 0.09 -0.14 0.10 -0.04 3.20 3.20 1duwA1 HIS 218 HD2 0.20 -0.01 -0.25 -0.04 6.97 6.86 1duwA1 HIS 218 HE1 0.11 -0.01 -0.03 -0.04 7.75 7.78 1duwA1 ASN 219 H 0.17 0.28 -0.33 -0.55 8.53 8.11 1duwA1 ASN 219 HA 0.08 0.25 0.75 -0.75 4.76 5.09 1duwA1 ASN 219 HB2 0.05 -0.07 0.16 -0.04 2.88 2.98 1duwA1 ASN 219 HB3 0.03 0.27 -0.02 -0.04 2.79 3.03 1duwA1 ASN 219 HD21 0.11 -0.13 -0.08 -0.04 7.03 6.89 1duwA1 ASN 219 HD22 -0.06 0.33 0.08 -0.04 7.74 8.05 1duwA1 LYS 220 H 0.10 0.14 -0.25 -0.55 8.42 7.86 1duwA1 LYS 220 HA 0.05 0.30 0.86 -0.75 4.32 4.78 1duwA1 LYS 220 HB2 0.07 -0.13 0.01 -0.04 1.87 1.78 1duwA1 LYS 220 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 1duwA1 LYS 220 HG2 0.08 -0.06 -0.48 -0.04 1.46 0.97 1duwA1 LYS 220 HG3 0.07 -0.03 -0.07 -0.04 1.46 1.39 1duwA1 LYS 220 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1duwA1 LYS 220 HD3 0.05 0.23 0.01 -0.04 1.68 1.93 1duwA1 LYS 220 HE2 0.07 -0.08 -0.05 -0.04 2.99 2.89 1duwA1 LYS 220 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1duwA1 PRO 221 HA 0.04 0.17 0.29 -0.51 4.44 4.43 1duwA1 PRO 221 HB2 0.03 -0.06 0.00 -0.04 2.28 2.21 1duwA1 PRO 221 HB3 0.03 0.17 0.08 -0.04 2.02 2.25 1duwA1 PRO 221 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1duwA1 PRO 221 HG3 0.02 0.13 0.07 -0.04 2.03 2.21 1duwA1 PRO 221 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 1duwA1 PRO 221 HD3 0.03 0.22 0.18 -0.04 3.65 4.04 1duwA1 GLU 222 H 0.04 0.10 -0.33 -0.55 8.60 7.86 1duwA1 GLU 222 HA 0.04 0.25 1.00 -0.75 4.29 4.84 1duwA1 GLU 222 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.01 1duwA1 GLU 222 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 1duwA1 GLU 222 HG2 0.03 -0.00 -0.25 -0.04 2.34 2.08 1duwA1 GLU 222 HG3 0.03 0.05 -0.26 -0.04 2.34 2.13 1duwA1 THR 223 H 0.05 0.52 -0.32 -0.55 8.28 7.99 1duwA1 THR 223 HA 0.05 0.03 0.28 -0.75 4.39 3.99 1duwA1 THR 223 HB 0.06 0.11 0.03 -0.04 4.32 4.49 1duwA1 THR 223 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 1duwA1 LEU 224 H -0.00 0.18 -0.23 -0.55 8.37 7.77 1duwA1 LEU 224 HA -0.10 0.10 0.41 -0.75 4.35 4.00 1duwA1 LEU 224 HB2 -0.01 0.03 0.03 -0.04 1.64 1.66 1duwA1 LEU 224 HB3 -0.05 0.03 0.03 -0.04 1.64 1.61 1duwA1 LEU 224 HG -0.06 -0.01 0.01 -0.04 1.64 1.53 1duwA1 LEU 224 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1duwA1 LEU 224 HD23 -0.51 0.01 -0.09 -0.04 0.89 0.25 1duwA1 CYS 225 H 0.04 0.23 -0.31 -0.55 8.50 7.91 1duwA1 CYS 225 HA 0.08 0.03 0.41 -0.75 4.58 4.35 1duwA1 CYS 225 HB2 0.09 0.11 0.10 -0.04 2.97 3.23 1duwA1 CYS 225 HB3 0.19 -0.00 0.09 -0.04 2.97 3.21 1duwA1 ALA 226 H 0.04 0.32 -0.32 -0.55 8.40 7.90 1duwA1 ALA 226 HA 0.08 0.29 0.23 -0.75 4.34 4.19 1duwA1 ALA 226 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1duwA1 THR 227 H -0.03 0.35 -0.69 -0.55 8.28 7.36 1duwA1 THR 227 HA -0.06 0.00 0.30 -0.75 4.39 3.87 1duwA1 THR 227 HB -0.07 0.00 0.06 -0.04 4.32 4.27 1duwA1 THR 227 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.95 1duwA1 CYS 228 H -0.13 0.21 -0.26 -0.55 8.50 7.77 1duwA1 CYS 228 HA -0.25 0.19 0.80 -0.75 4.58 4.57 1duwA1 CYS 228 HB2 -0.43 0.02 0.08 -0.04 2.97 2.60 1duwA1 CYS 228 HB3 -0.39 -0.07 -0.02 -0.04 2.97 2.46 1duwA1 HIS 229 H -0.18 0.45 0.09 -0.55 8.41 8.22 1duwA1 HIS 229 HA -0.12 0.08 0.60 -0.75 4.63 4.43 1duwA1 HIS 229 HB2 0.00 0.03 0.06 -0.04 3.26 3.31 1duwA1 HIS 229 HB3 0.00 -0.00 0.07 -0.04 3.20 3.22 1duwA1 HIS 229 HD2 0.06 0.01 0.06 -0.04 6.97 7.05 1duwA1 HIS 229 HE1 0.06 -0.10 -0.07 -0.04 7.75 7.59 1duwA1 HIS 230 H -0.43 0.36 -0.16 -0.55 8.41 7.64 1duwA1 HIS 230 HA 0.03 0.14 0.69 -0.75 4.63 4.73 1duwA1 HIS 230 HB2 -0.00 -0.14 0.07 -0.04 3.26 3.15 1duwA1 HIS 230 HB3 -0.01 0.23 -0.05 -0.04 3.20 3.32 1duwA1 HIS 230 HD2 0.04 -0.05 -0.21 -0.04 6.97 6.70 1duwA1 HIS 230 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1duwA1 ARG 231 H 0.11 0.13 0.13 -0.55 8.46 8.28 1duwA1 ARG 231 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 1duwA1 ARG 231 HB2 0.07 0.14 -0.06 -0.04 1.90 2.02 1duwA1 ARG 231 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 1duwA1 ARG 231 HG2 -0.08 -0.00 0.03 -0.04 1.67 1.58 1duwA1 ARG 231 HG3 -0.20 -0.04 -0.17 -0.04 1.67 1.22 1duwA1 ARG 231 HD2 -0.26 0.03 -0.07 -0.04 3.22 2.88 1duwA1 ARG 231 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.04 1duwA1 SER 232 H 0.07 0.27 -0.27 -0.55 8.46 7.98 1duwA1 SER 232 HA 0.03 0.08 0.55 -0.75 4.49 4.40 1duwA1 SER 232 HB2 0.03 -0.06 0.08 -0.04 3.95 3.95 1duwA1 SER 232 HB3 0.06 0.10 -0.27 -0.04 3.93 3.77 1duwA1 PRO 233 HA 0.03 -0.04 0.39 -0.51 4.44 4.30 1duwA1 PRO 233 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1duwA1 PRO 233 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1duwA1 PRO 233 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1duwA1 PRO 233 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 1duwA1 PRO 233 HD2 0.01 0.12 0.13 -0.04 3.68 3.91 1duwA1 PRO 233 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1duwA1 LEU 234 H 0.03 0.02 0.14 -0.55 8.37 8.01 1duwA1 LEU 234 HA 0.04 0.12 0.43 -0.75 4.35 4.19 1duwA1 LEU 234 HB2 0.03 -0.04 0.13 -0.04 1.64 1.73 1duwA1 LEU 234 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.54 1duwA1 LEU 234 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 1duwA1 LEU 234 HD13 0.05 -0.05 -0.15 -0.04 0.93 0.74 1duwA1 LEU 234 HD23 0.05 0.06 -0.08 -0.04 0.89 0.88 1duwA1 SER 235 H 0.02 0.28 0.20 -0.55 8.46 8.42 1duwA1 SER 235 HA 0.01 0.02 0.52 -0.75 4.49 4.29 1duwA1 SER 235 HB2 0.00 0.15 -0.41 -0.04 3.95 3.65 1duwA1 SER 235 HB3 -0.01 0.15 -0.23 -0.04 3.93 3.80 1duwA1 ALA 236 H -0.00 0.14 0.12 -0.55 8.40 8.11 1duwA1 ALA 236 HA 0.00 0.15 0.63 -0.75 4.34 4.37 1duwA1 ALA 236 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1duwA1 THR 237 H -0.03 -0.03 -0.24 -0.55 8.28 7.44 1duwA1 THR 237 HA -0.06 0.27 0.90 -0.75 4.39 4.74 1duwA1 THR 237 HB -0.03 0.02 0.13 -0.04 4.32 4.40 1duwA1 THR 237 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.01 1duwA1 PRO 238 HA -0.06 0.06 0.27 -0.51 4.44 4.20 1duwA1 PRO 238 HB2 -0.19 0.13 -0.07 -0.04 2.28 2.11 1duwA1 PRO 238 HB3 -0.12 0.07 0.00 -0.04 2.02 1.93 1duwA1 PRO 238 HG2 -0.82 -0.02 -0.08 -0.04 2.03 1.07 1duwA1 PRO 238 HG3 -0.85 0.04 -0.03 -0.04 2.03 1.16 1duwA1 PRO 238 HD2 -0.19 0.15 -0.13 -0.04 3.68 3.47 1duwA1 PRO 238 HD3 -0.13 0.21 -0.36 -0.04 3.65 3.33 1duwA1 PRO 239 HA -0.01 0.03 0.43 -0.51 4.44 4.37 1duwA1 PRO 239 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 1duwA1 PRO 239 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1duwA1 PRO 239 HG2 0.03 0.10 -0.03 -0.04 2.03 2.09 1duwA1 PRO 239 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 1duwA1 PRO 239 HD2 -0.01 0.15 0.10 -0.04 3.68 3.88 1duwA1 PRO 239 HD3 -0.01 0.12 0.14 -0.04 3.65 3.85 1duwA1 LYS 240 H 0.02 0.07 0.14 -0.55 8.42 8.09 1duwA1 LYS 240 HA 0.07 0.15 0.44 -0.75 4.32 4.21 1duwA1 LYS 240 HB2 0.04 -0.04 0.04 -0.04 1.87 1.86 1duwA1 LYS 240 HB3 0.06 -0.10 0.10 -0.04 1.79 1.81 1duwA1 LYS 240 HG2 0.02 0.04 0.10 -0.04 1.46 1.59 1duwA1 LYS 240 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1duwA1 LYS 240 HD2 0.06 -0.08 0.05 -0.04 1.69 1.68 1duwA1 LYS 240 HD3 0.05 0.11 -0.01 -0.04 1.68 1.79 1duwA1 LYS 240 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1duwA1 LYS 240 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1duwA1 CYS 241 H 0.08 0.16 0.17 -0.55 8.50 8.35 1duwA1 CYS 241 HA 0.06 0.22 0.37 -0.75 4.58 4.48 1duwA1 CYS 241 HB2 -0.21 -0.09 0.04 -0.04 2.97 2.66 1duwA1 CYS 241 HB3 -0.23 0.08 0.03 -0.04 2.97 2.80 1duwA1 GLY 242 H 0.03 0.02 -0.23 -0.55 8.43 7.70 1duwA1 GLY 242 HA2 0.01 0.20 0.36 -0.51 4.01 4.08 1duwA1 GLY 242 HA3 0.03 -0.02 0.24 -0.51 4.01 3.74 1duwA1 SER 243 H 0.03 0.53 -0.60 -0.55 8.46 7.87 1duwA1 SER 243 HA 0.00 0.05 0.49 -0.75 4.49 4.29 1duwA1 SER 243 HB2 0.02 0.29 0.05 -0.04 3.95 4.26 1duwA1 SER 243 HB3 0.00 0.02 -0.04 -0.04 3.93 3.86 1duwA1 CYS 244 H 0.01 0.33 -0.11 -0.55 8.50 8.18 1duwA1 CYS 244 HA -0.08 0.18 0.92 -0.75 4.58 4.84 1duwA1 CYS 244 HB2 -0.10 0.06 0.04 -0.04 2.97 2.93 1duwA1 CYS 244 HB3 -0.20 -0.01 0.03 -0.04 2.97 2.74 1duwA1 HIS 245 H 0.04 0.36 0.13 -0.55 8.41 8.40 1duwA1 HIS 245 HA -0.05 0.20 0.74 -0.75 4.63 4.78 1duwA1 HIS 245 HB2 -0.14 -0.11 -0.08 -0.04 3.26 2.90 1duwA1 HIS 245 HB3 -0.11 -0.09 -0.41 -0.04 3.20 2.56 1duwA1 HIS 245 HD2 -0.05 0.05 0.04 -0.04 6.97 6.97 1duwA1 HIS 245 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 1duwA1 THR 246 H -0.01 0.24 0.07 -0.55 8.28 8.03 1duwA1 THR 246 HA -0.00 0.12 0.58 -0.75 4.39 4.33 1duwA1 THR 246 HB -0.01 -0.10 0.05 -0.04 4.32 4.22 1duwA1 THR 246 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1duwA1 LYS 247 H 0.00 0.19 0.18 -0.55 8.42 8.24 1duwA1 LYS 247 HA -0.00 -0.07 0.40 -0.75 4.32 3.90 1duwA1 LYS 247 HB2 0.01 0.06 0.16 -0.04 1.87 2.05 1duwA1 LYS 247 HB3 0.00 -0.01 0.15 -0.04 1.79 1.88 1duwA1 LYS 247 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 1duwA1 LYS 247 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.41 1duwA1 LYS 247 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 1duwA1 LYS 247 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1duwA1 LYS 247 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1duwA1 LYS 247 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1duwA1 GLU 248 H -0.00 0.08 -0.15 -0.55 8.60 7.98 1duwA1 GLU 248 HA -0.00 0.14 0.93 -0.75 4.29 4.60 1duwA1 GLU 248 HB2 -0.00 0.00 0.01 -0.04 2.09 2.05 1duwA1 GLU 248 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 1duwA1 GLU 248 HG2 -0.00 -0.11 -0.16 -0.04 2.34 2.02 1duwA1 GLU 248 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 1duwA1 ILE 249 H -0.00 0.06 0.10 -0.55 8.25 7.87 1duwA1 ILE 249 HA -0.00 0.09 0.32 -0.75 4.18 3.84 1duwA1 ILE 249 HB -0.00 -0.05 0.07 -0.04 1.89 1.87 1duwA1 ILE 249 HG12 -0.00 0.06 0.04 -0.04 1.49 1.55 1duwA1 ILE 249 HG13 -0.00 -0.09 0.12 -0.04 1.21 1.20 1duwA1 ILE 249 HG23 -0.00 0.05 -0.15 -0.04 0.93 0.78 1duwA1 ILE 249 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 1duwA1 ASP 250 H -0.01 0.24 0.12 -0.55 8.40 8.20 1duwA1 ASP 250 HA -0.01 0.20 0.96 -0.75 4.63 5.02 1duwA1 ASP 250 HB2 -0.02 -0.14 0.05 -0.04 2.71 2.56 1duwA1 ASP 250 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 1duwA1 PRO 251 HA -0.01 0.10 0.33 -0.51 4.44 4.34 1duwA1 PRO 251 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1duwA1 PRO 251 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1duwA1 PRO 251 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1duwA1 PRO 251 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 1duwA1 PRO 251 HD2 -0.01 0.02 0.18 -0.04 3.68 3.82 1duwA1 PRO 251 HD3 -0.01 0.45 0.39 -0.04 3.65 4.44 1duwA1 ALA 252 H -0.02 -0.02 -0.64 -0.55 8.40 7.18 1duwA1 ALA 252 HA -0.01 0.19 0.85 -0.75 4.34 4.62 1duwA1 ALA 252 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1duwA1 ASN 253 H -0.03 0.11 0.06 -0.55 8.53 8.13 1duwA1 ASN 253 HA -0.02 0.30 1.40 -0.75 4.76 5.68 1duwA1 ASN 253 HB2 -0.03 0.01 0.06 -0.04 2.88 2.88 1duwA1 ASN 253 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.66 1duwA1 ASN 253 HD21 -0.03 0.00 0.04 -0.04 7.03 7.01 1duwA1 ASN 253 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1duwA1 PRO 254 HA -0.02 0.52 0.06 -0.51 4.44 4.49 1duwA1 PRO 254 HB2 -0.02 -0.08 0.22 -0.04 2.28 2.36 1duwA1 PRO 254 HB3 -0.02 0.12 0.19 -0.04 2.02 2.26 1duwA1 PRO 254 HG2 -0.03 0.03 0.05 -0.04 2.03 2.05 1duwA1 PRO 254 HG3 -0.03 0.10 -0.13 -0.04 2.03 1.93 1duwA1 PRO 254 HD2 -0.03 -0.73 0.11 -0.04 3.68 2.98 1duwA1 PRO 254 HD3 -0.05 0.30 -0.17 -0.04 3.65 3.69 1duwA1 ASN 255 H -0.02 0.12 0.12 -0.55 8.53 8.21 1duwA1 ASN 255 HA -0.01 0.09 0.42 -0.75 4.76 4.51 1duwA1 ASN 255 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1duwA1 ASN 255 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 1duwA1 ASN 255 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.98 1duwA1 ASN 255 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 1duwA1 ARG 256 H -0.02 -0.03 -0.35 -0.55 8.46 7.51 1duwA1 ARG 256 HA 0.01 0.04 0.34 -0.75 4.34 3.97 1duwA1 ARG 256 HB2 -0.06 -0.02 0.15 -0.04 1.90 1.94 1duwA1 ARG 256 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.68 1duwA1 ARG 256 HG2 -0.11 0.16 -0.14 -0.04 1.67 1.53 1duwA1 ARG 256 HG3 -0.09 -0.04 0.02 -0.04 1.67 1.51 1duwA1 ARG 256 HD2 -0.22 0.01 0.04 -0.04 3.22 3.02 1duwA1 ARG 256 HD3 -0.50 -0.03 -0.09 -0.04 3.22 2.56 1duwA1 PRO 257 HA 0.03 0.00 0.44 -0.51 4.44 4.40 1duwA1 PRO 257 HB2 -0.04 0.04 -0.13 -0.04 2.28 2.10 1duwA1 PRO 257 HB3 -0.02 -0.08 -0.05 -0.04 2.02 1.83 1duwA1 PRO 257 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1duwA1 PRO 257 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1duwA1 PRO 257 HD2 0.17 0.09 0.16 -0.04 3.68 4.07 1duwA1 PRO 257 HD3 0.04 0.13 0.16 -0.04 3.65 3.94 1duwA1 ASN 258 H 0.01 -0.00 0.13 -0.55 8.53 8.12 1duwA1 ASN 258 HA 0.05 0.21 0.40 -0.75 4.76 4.66 1duwA1 ASN 258 HB2 -0.01 0.33 -0.09 -0.04 2.88 3.07 1duwA1 ASN 258 HB3 0.00 -0.06 -0.22 -0.04 2.79 2.46 1duwA1 ASN 258 HD21 -0.02 -0.06 0.06 -0.04 7.03 6.97 1duwA1 ASN 258 HD22 -0.01 0.02 0.11 -0.04 7.74 7.82 1duwA1 LEU 259 H -0.01 0.58 -0.14 -0.55 8.37 8.24 1duwA1 LEU 259 HA -0.24 0.10 0.21 -0.75 4.35 3.67 1duwA1 LEU 259 HB2 -0.03 0.22 -0.26 -0.04 1.64 1.52 1duwA1 LEU 259 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1duwA1 LEU 259 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 1duwA1 LEU 259 HD13 -0.41 0.00 -0.14 -0.04 0.93 0.34 1duwA1 LEU 259 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 1duwA1 LYS 260 H -0.06 0.20 -0.09 -0.55 8.42 7.91 1duwA1 LYS 260 HA -0.03 0.05 0.34 -0.75 4.32 3.93 1duwA1 LYS 260 HB2 -0.06 0.05 0.10 -0.04 1.87 1.91 1duwA1 LYS 260 HB3 -0.09 -0.01 0.06 -0.04 1.79 1.70 1duwA1 LYS 260 HG2 -0.32 0.01 -0.18 -0.04 1.46 0.93 1duwA1 LYS 260 HG3 -0.34 -0.02 0.01 -0.04 1.46 1.07 1duwA1 LYS 260 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.58 1duwA1 LYS 260 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1duwA1 LYS 260 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 1duwA1 LYS 260 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1duwA1 ALA 261 H -0.09 0.11 -0.30 -0.55 8.40 7.57 1duwA1 ALA 261 HA -0.05 0.02 0.40 -0.75 4.34 3.95 1duwA1 ALA 261 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1duwA1 ALA 262 H -0.23 0.48 -0.36 -0.55 8.40 7.74 1duwA1 ALA 262 HA -0.26 0.06 0.36 -0.75 4.34 3.75 1duwA1 ALA 262 HB3 -0.77 0.04 -0.00 -0.04 1.41 0.64 1duwA1 TYR 263 H -0.27 0.51 -0.13 -0.55 8.29 7.85 1duwA1 TYR 263 HA -0.16 0.04 0.43 -0.75 4.56 4.12 1duwA1 TYR 263 HB2 -0.11 0.11 0.15 -0.04 3.06 3.18 1duwA1 TYR 263 HB3 -0.07 -0.04 0.01 -0.04 2.98 2.85 1duwA1 TYR 263 HD2 -0.15 0.03 -0.03 -0.04 7.15 6.96 1duwA1 TYR 263 HE2 -0.08 -0.04 -0.06 -0.04 6.85 6.63 1duwA1 HIS 264 H 0.06 0.57 0.01 -0.55 8.41 8.50 1duwA1 HIS 264 HA -0.02 -0.01 0.38 -0.75 4.63 4.22 1duwA1 HIS 264 HB2 -0.01 -0.00 0.16 -0.04 3.26 3.37 1duwA1 HIS 264 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.09 1duwA1 HIS 264 HD2 0.03 -0.06 -0.10 -0.04 6.97 6.79 1duwA1 HIS 264 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 1duwA1 LEU 265 H 0.04 0.73 -0.04 -0.55 8.37 8.55 1duwA1 LEU 265 HA 0.00 -0.02 0.39 -0.75 4.35 3.97 1duwA1 LEU 265 HB2 -0.04 0.15 0.14 -0.04 1.64 1.85 1duwA1 LEU 265 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 1duwA1 LEU 265 HG 0.01 -0.01 0.12 -0.04 1.64 1.73 1duwA1 LEU 265 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1duwA1 LEU 265 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1duwA1 GLN 266 H -0.06 0.49 -0.26 -0.55 8.47 8.09 1duwA1 GLN 266 HA -0.07 0.13 0.58 -0.75 4.36 4.24 1duwA1 GLN 266 HB2 -0.12 0.17 0.19 -0.04 2.15 2.36 1duwA1 GLN 266 HB3 -0.13 -0.10 0.13 -0.04 2.02 1.87 1duwA1 GLN 266 HG2 -0.13 -0.07 -0.02 -0.04 2.40 2.13 1duwA1 GLN 266 HG3 -0.08 0.07 0.10 -0.04 2.39 2.44 1duwA1 GLN 266 HE21 -0.53 0.37 0.23 -0.04 6.97 7.00 1duwA1 GLN 266 HE22 -0.16 0.03 0.12 -0.04 7.69 7.64 1duwA1 CYS 267 H -0.10 0.63 0.12 -0.55 8.50 8.59 1duwA1 CYS 267 HA -0.27 0.02 0.46 -0.75 4.58 4.03 1duwA1 CYS 267 HB2 -0.14 0.01 0.13 -0.04 2.97 2.93 1duwA1 CYS 267 HB3 -0.26 -0.06 0.03 -0.04 2.97 2.64 1duwA1 MET 268 H -0.12 0.59 0.00 -0.55 8.47 8.39 1duwA1 MET 268 HA -0.14 -0.01 0.42 -0.75 4.52 4.02 1duwA1 MET 268 HB2 -0.05 0.21 0.06 -0.04 2.15 2.33 1duwA1 MET 268 HB3 -0.04 -0.11 -0.01 -0.04 2.03 1.84 1duwA1 MET 268 HG2 -0.07 -0.06 -0.01 -0.04 2.63 2.44 1duwA1 MET 268 HG3 -0.13 -0.00 0.10 -0.04 2.56 2.48 1duwA1 MET 268 HE3 -0.50 -0.00 0.02 -0.04 2.10 1.58 1duwA1 GLY 269 H -0.08 0.42 -0.45 -0.55 8.43 7.79 1duwA1 GLY 269 HA2 -0.02 -0.07 0.40 -0.51 4.01 3.81 1duwA1 GLY 269 HA3 -0.03 0.22 0.35 -0.51 4.01 4.03 1duwA1 CYS 270 H -0.10 0.46 -0.20 -0.55 8.50 8.12 1duwA1 CYS 270 HA 0.00 0.22 0.52 -0.75 4.58 4.57 1duwA1 CYS 270 HB2 -0.03 0.07 -0.00 -0.04 2.97 2.96 1duwA1 CYS 270 HB3 -0.06 0.05 0.10 -0.04 2.97 3.02 1duwA1 HIS 271 H -0.11 0.49 -0.07 -0.55 8.41 8.18 1duwA1 HIS 271 HA 0.01 -0.03 0.27 -0.75 4.63 4.12 1duwA1 HIS 271 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 1duwA1 HIS 271 HB3 -0.01 0.00 -0.08 -0.04 3.20 3.07 1duwA1 HIS 271 HD2 0.05 -0.07 -0.04 -0.04 6.97 6.87 1duwA1 HIS 271 HE1 0.03 -0.08 -0.08 -0.04 7.75 7.58 1duwA1 GLN 272 H 0.07 0.64 -0.23 -0.55 8.47 8.41 1duwA1 GLN 272 HA 0.04 -0.02 0.50 -0.75 4.36 4.13 1duwA1 GLN 272 HB2 0.03 -0.14 0.08 -0.04 2.15 2.08 1duwA1 GLN 272 HB3 0.02 0.21 0.14 -0.04 2.02 2.35 1duwA1 GLN 272 HG2 0.02 0.10 -0.23 -0.04 2.40 2.24 1duwA1 GLN 272 HG3 0.02 -0.06 0.00 -0.04 2.39 2.30 1duwA1 GLN 272 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 1duwA1 GLN 272 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1duwA1 GLY 273 H 0.03 0.47 -0.15 -0.55 8.43 8.24 1duwA1 GLY 273 HA2 0.03 -0.03 0.43 -0.51 4.01 3.92 1duwA1 GLY 273 HA3 0.03 0.19 0.40 -0.51 4.01 4.12 1duwA1 MET 274 H 0.05 0.44 -0.32 -0.55 8.47 8.09 1duwA1 MET 274 HA 0.03 0.22 0.93 -0.75 4.52 4.94 1duwA1 MET 274 HB2 0.03 -0.01 0.14 -0.04 2.15 2.26 1duwA1 MET 274 HB3 0.04 -0.10 -0.06 -0.04 2.03 1.86 1duwA1 MET 274 HG2 0.06 0.24 -0.04 -0.04 2.63 2.85 1duwA1 MET 274 HG3 0.04 -0.07 -0.05 -0.04 2.56 2.43 1duwA1 MET 274 HE3 0.02 0.03 -0.00 -0.04 2.10 2.11 1duwA1 ASN 275 H 0.02 0.42 -0.54 -0.55 8.53 7.89 1duwA1 ASN 275 HA 0.01 0.07 0.31 -0.75 4.76 4.40 1duwA1 ASN 275 HB2 0.00 -0.01 -0.06 -0.04 2.88 2.77 1duwA1 ASN 275 HB3 0.00 0.00 0.09 -0.04 2.79 2.84 1duwA1 ASN 275 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 1duwA1 ASN 275 HD22 0.01 -0.07 -0.18 -0.04 7.74 7.46 1duwA1 VAL 276 H 0.01 0.62 -0.08 -0.55 8.24 8.24 1duwA1 VAL 276 HA -0.05 -0.00 0.41 -0.75 4.13 3.73 1duwA1 VAL 276 HB -0.10 -0.03 -0.01 -0.04 2.12 1.94 1duwA1 VAL 276 HG13 -0.30 -0.07 -0.30 -0.04 0.97 0.27 1duwA1 VAL 276 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1duwA1 GLY 277 H -0.06 0.10 0.19 -0.55 8.43 8.11 1duwA1 GLY 277 HA2 -0.04 0.09 0.41 -0.51 4.01 3.96 1duwA1 GLY 277 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 1duwA1 ARG 278 H -0.10 0.21 -0.07 -0.55 8.46 7.95 1duwA1 ARG 278 HA -0.08 -0.05 0.45 -0.75 4.34 3.91 1duwA1 ARG 278 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.83 1duwA1 ARG 278 HB3 -0.06 -0.04 -0.10 -0.04 1.80 1.56 1duwA1 ARG 278 HG2 -0.08 0.17 -0.64 -0.04 1.67 1.08 1duwA1 ARG 278 HG3 -0.05 -0.05 -0.05 -0.04 1.67 1.48 1duwA1 ARG 278 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1duwA1 ARG 278 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.03 1duwA1 PRO 279 HA -0.07 -0.02 0.40 -0.51 4.44 4.24 1duwA1 PRO 279 HB2 -0.05 0.19 -0.08 -0.04 2.28 2.29 1duwA1 PRO 279 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.94 1duwA1 PRO 279 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.97 1duwA1 PRO 279 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1duwA1 PRO 279 HD2 -0.35 0.12 0.27 -0.04 3.68 3.67 1duwA1 PRO 279 HD3 -0.09 0.08 0.14 -0.04 3.65 3.74 1duwA1 LYS 280 H -0.05 0.04 0.13 -0.55 8.42 7.99 1duwA1 LYS 280 HA -0.02 0.30 0.51 -0.75 4.32 4.35 1duwA1 LYS 280 HB2 -0.03 -0.12 0.05 -0.04 1.87 1.74 1duwA1 LYS 280 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 1duwA1 LYS 280 HG2 -0.03 0.08 0.09 -0.04 1.46 1.56 1duwA1 LYS 280 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.41 1duwA1 LYS 280 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1duwA1 LYS 280 HD3 -0.02 0.07 -0.03 -0.04 1.68 1.66 1duwA1 LYS 280 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 1duwA1 LYS 280 HE3 -0.03 0.61 0.13 -0.04 2.99 3.66 1duwA1 ASN 281 H -0.01 0.22 0.11 -0.55 8.53 8.30 1duwA1 ASN 281 HA -0.05 0.14 0.29 -0.75 4.76 4.38 1duwA1 ASN 281 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.84 1duwA1 ASN 281 HB3 -0.06 0.01 0.04 -0.04 2.79 2.73 1duwA1 ASN 281 HD21 -0.00 0.11 -0.03 -0.04 7.03 7.07 1duwA1 ASN 281 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 1duwA1 THR 282 H -0.03 0.04 -0.42 -0.55 8.28 7.32 1duwA1 THR 282 HA -0.04 0.20 0.66 -0.75 4.39 4.46 1duwA1 THR 282 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 1duwA1 THR 282 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1duwA1 ASP 283 H -0.05 0.64 -0.51 -0.55 8.40 7.93 1duwA1 ASP 283 HA -0.03 0.16 0.75 -0.75 4.63 4.75 1duwA1 ASP 283 HB2 -0.06 0.14 0.18 -0.04 2.71 2.94 1duwA1 ASP 283 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.72 1duwA1 CYS 284 H -0.05 0.43 -0.43 -0.55 8.50 7.91 1duwA1 CYS 284 HA -0.23 0.10 0.25 -0.75 4.58 3.94 1duwA1 CYS 284 HB2 0.03 -0.05 0.05 -0.04 2.97 2.96 1duwA1 CYS 284 HB3 -0.07 0.03 -0.01 -0.04 2.97 2.88 1duwA1 THR 285 H -0.01 0.10 -0.13 -0.55 8.28 7.69 1duwA1 THR 285 HA -0.00 0.51 0.33 -0.75 4.39 4.48 1duwA1 THR 285 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 1duwA1 THR 285 HG23 0.17 0.01 0.07 -0.04 1.22 1.42 1duwA1 THR 286 H -0.11 0.44 -0.63 -0.55 8.28 7.42 1duwA1 THR 286 HA -0.04 0.07 0.45 -0.75 4.39 4.11 1duwA1 THR 286 HB -0.08 0.18 0.11 -0.04 4.32 4.48 1duwA1 THR 286 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1duwA1 CYS 287 H -0.28 0.30 -0.12 -0.55 8.50 7.85 1duwA1 CYS 287 HA -0.08 0.12 0.68 -0.75 4.58 4.55 1duwA1 CYS 287 HB2 -0.54 0.08 0.06 -0.04 2.97 2.53 1duwA1 CYS 287 HB3 -0.21 -0.07 -0.01 -0.04 2.97 2.64 1duwA1 HIS 288 H -0.44 0.34 -0.21 -0.55 8.41 7.56 1duwA1 HIS 288 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1duwA1 HIS 288 HB2 0.01 0.16 -0.16 -0.04 3.26 3.23 1duwA1 HIS 288 HB3 -0.06 0.02 -0.17 -0.04 3.20 2.95 1duwA1 HIS 288 HD2 -0.11 -0.02 -0.16 -0.04 6.97 6.64 1duwA1 HIS 288 HE1 -0.88 -0.10 -0.07 -0.04 7.75 6.66 1duwA1 LYS 289 H 0.11 0.13 0.02 -0.55 8.42 8.13 1duwA1 LYS 289 HA 0.13 0.02 0.50 -0.75 4.32 4.21 1duwA1 LYS 289 HB2 0.08 -0.05 0.11 -0.04 1.87 1.97 1duwA1 LYS 289 HB3 0.08 0.07 0.05 -0.04 1.79 1.95 1duwA1 LYS 289 HG2 0.05 0.01 0.06 -0.04 1.46 1.53 1duwA1 LYS 289 HG3 0.05 0.04 0.06 -0.04 1.46 1.56 1duwA1 LYS 289 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1duwA1 LYS 289 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1duwA1 LYS 289 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1duwA1 LYS 289 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1duwA1 ALA 290 H 0.20 0.02 0.20 -0.55 8.40 8.28 1duwA1 ALA 290 HA 0.20 0.08 0.48 -0.75 4.34 4.34 1duwA1 ALA 290 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1duwA1 ARG 291 H -0.14 0.51 0.35 -0.55 8.46 8.63 1duwA1 ARG 291 HA 0.00 0.07 0.61 -0.75 4.34 4.27 1duwA1 ARG 291 HB2 -0.08 0.28 0.02 -0.04 1.90 2.08 1duwA1 ARG 291 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1duwA1 ARG 291 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.48 1duwA1 ARG 291 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 1duwA1 ARG 291 HD2 -0.00 -0.03 -0.38 -0.04 3.22 2.77 1duwA1 ARG 291 HD3 -0.04 0.33 -0.13 -0.04 3.22 3.33 1duwA1 PRO 292 HA -0.01 0.07 0.16 -0.51 4.44 4.16 1duwA1 PRO 292 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1duwA1 PRO 292 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1duwA1 PRO 292 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1duwA1 PRO 292 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1duwA1 PRO 292 HD2 0.00 0.05 0.15 -0.04 3.68 3.85 1duwA1 PRO 292 HD3 0.02 0.38 0.29 -0.04 3.65 4.30