============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 9 0.840 29.189 27.001 41.915 -99.200 -91.000 PHE 18 1.000 35.013 33.731 51.791 -99.200 -91.000 HIS 21 0.900 34.152 28.655 58.923 -99.200 -91.000 TYR 34 0.840 30.548 19.898 39.750 -99.200 -91.000 TYR 42 0.840 33.180 32.960 47.459 -99.200 -91.000 HIS 44 0.900 40.456 32.372 39.470 -99.200 -91.000 PHE 48 1.000 34.276 37.762 48.996 -99.200 -91.000 TYR 49 0.840 44.877 37.350 45.436 -99.200 -91.000 PHE 55 1.000 39.276 30.873 52.540 -99.200 -91.000 PHE 62 1.000 47.678 10.250 46.608 -99.200 -91.000 TYR 81 0.840 48.379 24.079 58.266 -99.200 -91.000 PHE 88 1.000 32.367 23.489 52.606 -99.200 -91.000 PHE 109 1.000 42.276 6.836 58.670 -99.200 -91.000 PHE 121 1.000 31.501 15.813 56.881 -99.200 -91.000 HIS 134 0.900 15.682 3.062 58.955 -99.200 -91.000 TRP 139 1.040 26.188 2.434 49.187 -99.200 -91.000 TRP6 139 1.020 27.353 3.279 47.306 -99.200 -91.000 TYR 152 0.840 41.615 -12.181 52.122 -99.200 -91.000 HIS 164 0.900 24.018 -12.761 63.371 -99.200 -91.000 PHE 188 1.000 43.820 -6.703 50.496 -99.200 -91.000 PHE 194 1.000 26.673 -5.127 58.475 -99.200 -91.000 HIS 204 0.900 32.001 3.643 63.761 -99.200 -91.000 PHE 219 1.000 32.768 9.404 57.037 -99.200 -91.000 TYR 227 0.840 23.678 23.248 52.145 -99.200 -91.000 PHE 228 1.000 20.619 15.378 50.639 -99.200 -91.000 HIS 241 0.900 18.025 18.908 66.854 -99.200 -91.000 HIS 242 0.900 14.091 13.177 62.912 -99.200 -91.000 HIS 243 0.900 13.922 20.961 62.999 -99.200 -91.000 HIS 244 0.900 11.905 17.805 55.957 -99.200 -91.000 HIS 245 0.900 16.348 24.739 54.936 -99.200 -91.000 HIS 246 0.900 11.959 22.519 48.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtzA1 GLU 19 HA -0.04 -0.03 0.21 -0.75 4.29 3.67 1xtzA1 GLU 19 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 1xtzA1 GLU 19 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 1xtzA1 GLU 19 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1xtzA1 GLU 19 HG3 0.08 0.07 0.02 -0.04 2.34 2.47 1xtzA1 ASP 20 H -0.07 0.20 0.09 -0.55 8.40 8.08 1xtzA1 ASP 20 HA -0.14 0.10 0.51 -0.75 4.63 4.34 1xtzA1 ASP 20 HB2 -0.06 0.13 0.13 -0.04 2.71 2.86 1xtzA1 ASP 20 HB3 -0.05 0.03 0.19 -0.04 2.70 2.83 1xtzA1 ALA 21 H -0.07 0.11 -0.14 -0.55 8.40 7.76 1xtzA1 ALA 21 HA -0.06 0.28 0.20 -0.75 4.34 4.01 1xtzA1 ALA 21 HB3 -0.01 -0.01 -0.33 -0.04 1.41 1.01 1xtzA1 LYS 22 H -0.10 0.11 -0.23 -0.55 8.42 7.65 1xtzA1 LYS 22 HA -0.04 -0.04 0.30 -0.75 4.32 3.78 1xtzA1 LYS 22 HB2 -0.26 0.25 0.10 -0.04 1.87 1.91 1xtzA1 LYS 22 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1xtzA1 LYS 22 HG2 0.03 -0.14 0.01 -0.04 1.46 1.32 1xtzA1 LYS 22 HG3 -0.01 0.04 0.03 -0.04 1.46 1.49 1xtzA1 LYS 22 HD2 0.12 0.13 0.03 -0.04 1.69 1.92 1xtzA1 LYS 22 HD3 0.14 -0.08 -0.12 -0.04 1.68 1.58 1xtzA1 LYS 22 HE2 0.07 -0.12 -0.00 -0.04 2.99 2.90 1xtzA1 LYS 22 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 1xtzA1 ARG 23 H -0.57 0.56 -0.23 -0.55 8.46 7.67 1xtzA1 ARG 23 HA -0.31 -0.03 0.47 -0.75 4.34 3.71 1xtzA1 ARG 23 HB2 -0.90 -0.05 0.05 -0.04 1.90 0.95 1xtzA1 ARG 23 HB3 -0.55 0.18 0.12 -0.04 1.80 1.50 1xtzA1 ARG 23 HG2 -0.55 0.06 -0.30 -0.04 1.67 0.84 1xtzA1 ARG 23 HG3 -0.94 -0.06 -0.04 -0.04 1.67 0.59 1xtzA1 ARG 23 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1xtzA1 ARG 23 HD3 -0.23 0.00 -0.03 -0.04 3.22 2.92 1xtzA1 ALA 24 H -0.21 0.36 -0.16 -0.55 8.40 7.84 1xtzA1 ALA 24 HA -0.17 0.05 0.40 -0.75 4.34 3.87 1xtzA1 ALA 24 HB3 -0.06 0.06 0.10 -0.04 1.41 1.46 1xtzA1 ALA 25 H -0.04 0.37 -0.17 -0.55 8.40 8.02 1xtzA1 ALA 25 HA 0.07 0.06 0.21 -0.75 4.34 3.93 1xtzA1 ALA 25 HB3 0.03 0.00 -0.08 -0.04 1.41 1.33 1xtzA1 ALA 26 H 0.00 0.31 -0.32 -0.55 8.40 7.85 1xtzA1 ALA 26 HA -0.02 -0.04 0.18 -0.75 4.34 3.70 1xtzA1 ALA 26 HB3 0.15 0.04 -0.12 -0.04 1.41 1.44 1xtzA1 TYR 27 H 0.22 0.51 -0.15 -0.55 8.29 8.33 1xtzA1 TYR 27 HA -0.04 0.02 0.39 -0.75 4.56 4.18 1xtzA1 TYR 27 HB2 -0.02 0.10 0.11 -0.04 3.06 3.21 1xtzA1 TYR 27 HB3 -0.01 -0.02 -0.00 -0.04 2.98 2.91 1xtzA1 TYR 27 HD2 -0.00 -0.07 -0.02 -0.04 7.15 7.01 1xtzA1 TYR 27 HE2 0.05 -0.03 0.01 -0.04 6.85 6.84 1xtzA1 ARG 28 H 0.05 0.43 -0.15 -0.55 8.46 8.25 1xtzA1 ARG 28 HA 0.04 0.02 0.43 -0.75 4.34 4.08 1xtzA1 ARG 28 HB2 0.07 0.13 0.10 -0.04 1.90 2.16 1xtzA1 ARG 28 HB3 0.03 0.01 -0.06 -0.04 1.80 1.74 1xtzA1 ARG 28 HG2 0.13 -0.03 -0.01 -0.04 1.67 1.73 1xtzA1 ARG 28 HG3 0.10 -0.01 0.01 -0.04 1.67 1.73 1xtzA1 ARG 28 HD2 0.13 0.01 -0.02 -0.04 3.22 3.30 1xtzA1 ARG 28 HD3 0.20 -0.01 -0.06 -0.04 3.22 3.31 1xtzA1 ALA 29 H -0.33 0.56 -0.19 -0.55 8.40 7.90 1xtzA1 ALA 29 HA -1.13 0.00 0.26 -0.75 4.34 2.72 1xtzA1 ALA 29 HB3 -0.31 0.01 -0.03 -0.04 1.41 1.03 1xtzA1 VAL 30 H -0.19 0.48 -0.18 -0.55 8.24 7.80 1xtzA1 VAL 30 HA -0.18 -0.01 0.41 -0.75 4.13 3.60 1xtzA1 VAL 30 HB -0.15 0.07 0.14 -0.04 2.12 2.14 1xtzA1 VAL 30 HG13 -0.16 -0.00 -0.17 -0.04 0.97 0.60 1xtzA1 VAL 30 HG23 -0.74 0.02 0.01 -0.04 0.95 0.20 1xtzA1 ASP 31 H -0.00 0.59 0.02 -0.55 8.40 8.46 1xtzA1 ASP 31 HA 0.08 0.01 0.31 -0.75 4.63 4.27 1xtzA1 ASP 31 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 1xtzA1 ASP 31 HB3 0.08 -0.05 0.02 -0.04 2.70 2.71 1xtzA1 GLU 32 H 0.01 0.66 -0.20 -0.55 8.60 8.53 1xtzA1 GLU 32 HA 0.08 0.06 0.46 -0.75 4.29 4.14 1xtzA1 GLU 32 HB2 0.11 0.09 -0.01 -0.04 2.09 2.23 1xtzA1 GLU 32 HB3 0.15 -0.07 -0.01 -0.04 1.99 2.02 1xtzA1 GLU 32 HG2 0.11 -0.03 -0.03 -0.04 2.34 2.35 1xtzA1 GLU 32 HG3 0.10 0.00 -0.00 -0.04 2.34 2.40 1xtzA1 ASN 33 H 0.09 0.31 -0.30 -0.55 8.53 8.08 1xtzA1 ASN 33 HA 0.11 0.17 0.89 -0.75 4.76 5.18 1xtzA1 ASN 33 HB2 0.18 0.15 0.02 -0.04 2.88 3.18 1xtzA1 ASN 33 HB3 0.06 -0.10 -0.02 -0.04 2.79 2.69 1xtzA1 ASN 33 HD21 0.36 -0.10 -0.14 -0.04 7.03 7.11 1xtzA1 ASN 33 HD22 0.00 0.42 0.06 -0.04 7.74 8.18 1xtzA1 LEU 34 H 0.13 0.73 0.13 -0.55 8.37 8.82 1xtzA1 LEU 34 HA 0.23 0.01 0.53 -0.75 4.35 4.37 1xtzA1 LEU 34 HB2 0.02 0.00 0.11 -0.04 1.64 1.74 1xtzA1 LEU 34 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1xtzA1 LEU 34 HG -0.11 -0.05 -0.11 -0.04 1.64 1.34 1xtzA1 LEU 34 HD13 -0.72 -0.01 -0.13 -0.04 0.93 0.03 1xtzA1 LEU 34 HD23 -0.38 -0.00 -0.22 -0.04 0.89 0.25 1xtzA1 LYS 35 H 0.23 0.18 0.11 -0.55 8.42 8.39 1xtzA1 LYS 35 HA 0.06 0.18 0.68 -0.75 4.32 4.48 1xtzA1 LYS 35 HB2 -0.95 -0.02 0.21 -0.04 1.87 1.07 1xtzA1 LYS 35 HB3 -0.21 -0.13 0.09 -0.04 1.79 1.50 1xtzA1 LYS 35 HG2 -0.03 0.05 -0.11 -0.04 1.46 1.32 1xtzA1 LYS 35 HG3 -0.05 0.23 -0.13 -0.04 1.46 1.47 1xtzA1 LYS 35 HD2 -0.17 0.02 0.01 -0.04 1.69 1.51 1xtzA1 LYS 35 HD3 -0.12 -0.07 0.00 -0.04 1.68 1.45 1xtzA1 LYS 35 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1xtzA1 LYS 35 HE3 0.03 0.10 -0.02 -0.04 2.99 3.05 1xtzA1 PHE 36 H 0.52 0.30 0.10 -0.55 8.34 8.71 1xtzA1 PHE 36 HA 0.21 0.17 0.32 -0.75 4.62 4.56 1xtzA1 PHE 36 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 1xtzA1 PHE 36 HB3 0.14 0.02 0.05 -0.04 3.06 3.23 1xtzA1 PHE 36 HD2 -0.02 0.03 0.00 -0.04 7.28 7.25 1xtzA1 PHE 36 HE2 -0.40 0.05 -0.06 -0.04 7.38 6.92 1xtzA1 PHE 36 HZ -1.56 -0.01 -0.05 -0.04 7.32 5.66 1xtzA1 ASP 37 H 0.10 -0.02 -0.37 -0.55 8.40 7.57 1xtzA1 ASP 37 HA 0.08 0.17 0.60 -0.75 4.63 4.73 1xtzA1 ASP 37 HB2 0.02 -0.04 0.00 -0.04 2.71 2.65 1xtzA1 ASP 37 HB3 0.03 0.03 -0.01 -0.04 2.70 2.70 1xtzA1 ASP 38 H -0.12 0.14 -0.13 -0.55 8.40 7.74 1xtzA1 ASP 38 HA -0.02 0.19 0.79 -0.75 4.63 4.83 1xtzA1 ASP 38 HB2 -0.46 -0.01 0.11 -0.04 2.71 2.31 1xtzA1 ASP 38 HB3 -0.11 0.00 0.04 -0.04 2.70 2.60 1xtzA1 HIS 39 H -0.07 0.67 0.10 -0.55 8.41 8.57 1xtzA1 HIS 39 HA -0.07 0.06 0.55 -0.75 4.63 4.42 1xtzA1 HIS 39 HB2 -0.22 0.04 -0.00 -0.04 3.26 3.04 1xtzA1 HIS 39 HB3 -0.22 -0.02 -0.12 -0.04 3.20 2.79 1xtzA1 HIS 39 HD2 -0.05 0.09 -0.24 -0.04 6.97 6.73 1xtzA1 HIS 39 HE1 -0.04 0.28 0.10 -0.04 7.75 8.05 1xtzA1 LYS 40 H 0.01 -0.05 0.26 -0.55 8.42 8.09 1xtzA1 LYS 40 HA 0.15 0.24 0.86 -0.75 4.32 4.82 1xtzA1 LYS 40 HB2 0.07 0.07 -0.14 -0.04 1.87 1.83 1xtzA1 LYS 40 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 1xtzA1 LYS 40 HG2 0.00 -0.06 -0.07 -0.04 1.46 1.30 1xtzA1 LYS 40 HG3 0.06 0.07 0.09 -0.04 1.46 1.63 1xtzA1 LYS 40 HD2 0.04 0.06 -0.05 -0.04 1.69 1.71 1xtzA1 LYS 40 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.60 1xtzA1 LYS 40 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1xtzA1 LYS 40 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1xtzA1 ILE 41 H -0.06 -0.03 0.26 -0.55 8.25 7.87 1xtzA1 ILE 41 HA -0.14 0.37 1.01 -0.75 4.18 4.67 1xtzA1 ILE 41 HB -0.05 -0.21 0.35 -0.04 1.89 1.94 1xtzA1 ILE 41 HG12 -0.01 -0.12 0.09 -0.04 1.49 1.41 1xtzA1 ILE 41 HG13 0.04 0.15 0.07 -0.04 1.21 1.43 1xtzA1 ILE 41 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.73 1xtzA1 ILE 41 HD13 -0.15 0.02 -0.11 -0.04 0.88 0.60 1xtzA1 ILE 42 H -0.14 0.79 0.35 -0.55 8.25 8.69 1xtzA1 ILE 42 HA -0.17 0.26 0.98 -0.75 4.18 4.49 1xtzA1 ILE 42 HB -0.14 -0.04 0.01 -0.04 1.89 1.68 1xtzA1 ILE 42 HG12 -0.47 0.10 -0.24 -0.04 1.49 0.83 1xtzA1 ILE 42 HG13 -0.57 -0.01 -0.20 -0.04 1.21 0.39 1xtzA1 ILE 42 HG23 0.00 0.00 -0.25 -0.04 0.93 0.65 1xtzA1 ILE 42 HD13 -0.43 -0.04 -0.63 -0.04 0.88 -0.27 1xtzA1 GLY 43 H -0.09 0.69 0.45 -0.55 8.43 8.93 1xtzA1 GLY 43 HA2 -0.04 0.14 0.70 -0.51 4.01 4.30 1xtzA1 GLY 43 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 1xtzA1 ILE 44 H -0.01 0.77 0.32 -0.55 8.25 8.78 1xtzA1 ILE 44 HA 0.08 0.14 1.00 -0.75 4.18 4.65 1xtzA1 ILE 44 HB -0.00 -0.02 0.03 -0.04 1.89 1.85 1xtzA1 ILE 44 HG12 -0.01 0.08 -0.31 -0.04 1.49 1.21 1xtzA1 ILE 44 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.04 1xtzA1 ILE 44 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1xtzA1 ILE 44 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.67 1xtzA1 GLY 45 H 0.08 0.24 0.24 -0.55 8.43 8.43 1xtzA1 GLY 45 HA2 0.02 0.15 0.36 -0.51 4.01 4.03 1xtzA1 GLY 45 HA3 0.06 -0.06 0.50 -0.51 4.01 4.00 1xtzA1 SER 46 H 0.01 0.13 0.16 -0.55 8.46 8.22 1xtzA1 SER 46 HA 0.02 0.22 0.63 -0.75 4.49 4.61 1xtzA1 SER 46 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 1xtzA1 SER 46 HB3 0.03 0.02 0.10 -0.04 3.93 4.05 1xtzA1 GLY 47 H 0.02 -0.04 -0.19 -0.55 8.43 7.68 1xtzA1 GLY 47 HA2 0.01 0.02 0.41 -0.51 4.01 3.95 1xtzA1 GLY 47 HA3 0.02 -0.16 0.36 -0.51 4.01 3.73 1xtzA1 SER 48 H 0.04 0.16 0.20 -0.55 8.46 8.31 1xtzA1 SER 48 HA 0.02 0.27 0.61 -0.75 4.49 4.63 1xtzA1 SER 48 HB2 0.07 0.08 0.17 -0.04 3.95 4.23 1xtzA1 SER 48 HB3 0.05 0.09 0.15 -0.04 3.93 4.17 1xtzA1 THR 49 H 0.07 -0.17 0.12 -0.55 8.28 7.75 1xtzA1 THR 49 HA 0.33 0.25 0.68 -0.75 4.39 4.90 1xtzA1 THR 49 HB 0.07 0.03 -0.03 -0.04 4.32 4.34 1xtzA1 THR 49 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1xtzA1 VAL 50 H 0.05 -0.18 -0.05 -0.55 8.24 7.51 1xtzA1 VAL 50 HA 0.04 0.17 0.43 -0.75 4.13 4.02 1xtzA1 VAL 50 HB 0.02 0.10 -0.07 -0.04 2.12 2.12 1xtzA1 VAL 50 HG13 0.02 0.05 -0.06 -0.04 0.97 0.93 1xtzA1 VAL 50 HG23 0.05 -0.03 -0.06 -0.04 0.95 0.87 1xtzA1 VAL 51 H -0.07 0.04 -0.62 -0.55 8.24 7.03 1xtzA1 VAL 51 HA -0.16 0.11 0.20 -0.75 4.13 3.52 1xtzA1 VAL 51 HB -0.68 0.01 -0.21 -0.04 2.12 1.19 1xtzA1 VAL 51 HG13 -0.77 0.03 -0.26 -0.04 0.97 -0.07 1xtzA1 VAL 51 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.71 1xtzA1 TYR 52 H -0.01 0.22 -0.72 -0.55 8.29 7.24 1xtzA1 TYR 52 HA 0.13 0.10 0.39 -0.75 4.56 4.43 1xtzA1 TYR 52 HB2 0.08 0.09 -0.03 -0.04 3.06 3.16 1xtzA1 TYR 52 HB3 0.20 0.05 0.07 -0.04 2.98 3.26 1xtzA1 TYR 52 HD2 0.03 0.13 -0.11 -0.04 7.15 7.17 1xtzA1 TYR 52 HE2 0.01 0.09 0.01 -0.04 6.85 6.91 1xtzA1 VAL 53 H 0.05 0.28 -0.21 -0.55 8.24 7.81 1xtzA1 VAL 53 HA -0.12 0.11 0.53 -0.75 4.13 3.91 1xtzA1 VAL 53 HB -0.05 -0.05 0.17 -0.04 2.12 2.14 1xtzA1 VAL 53 HG13 -0.39 0.01 -0.17 -0.04 0.97 0.38 1xtzA1 VAL 53 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.80 1xtzA1 ALA 54 H -0.05 0.43 -0.09 -0.55 8.40 8.14 1xtzA1 ALA 54 HA -0.05 0.05 0.29 -0.75 4.34 3.87 1xtzA1 ALA 54 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32 1xtzA1 GLU 55 H -0.03 0.39 -0.25 -0.55 8.60 8.17 1xtzA1 GLU 55 HA -0.00 0.07 0.35 -0.75 4.29 3.96 1xtzA1 GLU 55 HB2 -0.00 0.12 0.08 -0.04 2.09 2.25 1xtzA1 GLU 55 HB3 0.14 0.01 0.08 -0.04 1.99 2.17 1xtzA1 GLU 55 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 1xtzA1 GLU 55 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1xtzA1 ARG 56 H -0.09 0.46 -0.31 -0.55 8.46 7.97 1xtzA1 ARG 56 HA -0.42 0.00 0.43 -0.75 4.34 3.60 1xtzA1 ARG 56 HB2 -0.61 0.05 0.12 -0.04 1.90 1.42 1xtzA1 ARG 56 HB3 -0.21 0.08 0.13 -0.04 1.80 1.76 1xtzA1 ARG 56 HG2 -0.21 -0.02 0.05 -0.04 1.67 1.44 1xtzA1 ARG 56 HG3 0.03 0.01 -0.20 -0.04 1.67 1.47 1xtzA1 ARG 56 HD2 -0.51 -0.01 0.08 -0.04 3.22 2.74 1xtzA1 ARG 56 HD3 -1.67 -0.03 0.03 -0.04 3.22 1.52 1xtzA1 ILE 57 H -0.07 0.58 -0.13 -0.55 8.25 8.08 1xtzA1 ILE 57 HA 0.18 -0.00 0.40 -0.75 4.18 4.01 1xtzA1 ILE 57 HB -0.02 0.05 0.06 -0.04 1.89 1.94 1xtzA1 ILE 57 HG12 -0.21 -0.02 -0.06 -0.04 1.49 1.17 1xtzA1 ILE 57 HG13 -0.22 0.08 0.00 -0.04 1.21 1.03 1xtzA1 ILE 57 HG23 0.09 0.01 -0.14 -0.04 0.93 0.84 1xtzA1 ILE 57 HD13 -0.27 -0.03 -0.17 -0.04 0.88 0.37 1xtzA1 GLY 58 H 0.05 0.74 -0.07 -0.55 8.43 8.60 1xtzA1 GLY 58 HA2 0.14 0.10 0.41 -0.51 4.01 4.15 1xtzA1 GLY 58 HA3 0.10 0.07 0.32 -0.51 4.01 3.99 1xtzA1 GLN 59 H 0.02 0.53 -0.24 -0.55 8.47 8.24 1xtzA1 GLN 59 HA 0.05 -0.01 0.39 -0.75 4.36 4.04 1xtzA1 GLN 59 HB2 -0.18 0.24 0.16 -0.04 2.15 2.33 1xtzA1 GLN 59 HB3 -0.16 -0.10 -0.03 -0.04 2.02 1.69 1xtzA1 GLN 59 HG2 -0.09 -0.07 0.02 -0.04 2.40 2.23 1xtzA1 GLN 59 HG3 -0.07 0.17 0.05 -0.04 2.39 2.49 1xtzA1 GLN 59 HE21 0.14 -0.07 -0.07 -0.04 6.97 6.93 1xtzA1 GLN 59 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 1xtzA1 TYR 60 H 0.24 0.50 -0.27 -0.55 8.29 8.22 1xtzA1 TYR 60 HA 0.10 -0.03 0.46 -0.75 4.56 4.34 1xtzA1 TYR 60 HB2 0.19 0.28 0.13 -0.04 3.06 3.62 1xtzA1 TYR 60 HB3 0.23 -0.09 -0.03 -0.04 2.98 3.05 1xtzA1 TYR 60 HD2 -0.62 0.08 0.01 -0.04 7.15 6.58 1xtzA1 TYR 60 HE2 -0.54 -0.05 -0.06 -0.04 6.85 6.16 1xtzA1 LEU 61 H 0.24 0.43 -0.36 -0.55 8.37 8.13 1xtzA1 LEU 61 HA 0.20 -0.01 0.43 -0.75 4.35 4.21 1xtzA1 LEU 61 HB2 0.13 -0.00 0.03 -0.04 1.64 1.76 1xtzA1 LEU 61 HB3 0.12 0.26 0.10 -0.04 1.64 2.08 1xtzA1 LEU 61 HG 0.09 -0.06 -0.05 -0.04 1.64 1.58 1xtzA1 LEU 61 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1xtzA1 LEU 61 HD23 0.05 0.06 -0.07 -0.04 0.89 0.89 1xtzA1 HIS 62 H 0.26 0.33 -0.25 -0.55 8.41 8.21 1xtzA1 HIS 62 HA 0.03 0.09 0.63 -0.75 4.63 4.63 1xtzA1 HIS 62 HB2 0.02 0.13 0.12 -0.04 3.26 3.49 1xtzA1 HIS 62 HB3 0.01 -0.10 0.13 -0.04 3.20 3.19 1xtzA1 HIS 62 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 1xtzA1 HIS 62 HE1 0.03 0.03 -0.07 -0.04 7.75 7.69 1xtzA1 ASP 63 H 0.20 0.26 -0.76 -0.55 8.40 7.54 1xtzA1 ASP 63 HA 0.08 0.17 0.77 -0.75 4.63 4.89 1xtzA1 ASP 63 HB2 0.12 0.17 0.08 -0.04 2.71 3.03 1xtzA1 ASP 63 HB3 0.34 0.07 0.22 -0.04 2.70 3.29 1xtzA1 PRO 64 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1xtzA1 PRO 64 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 1xtzA1 PRO 64 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1xtzA1 PRO 64 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.02 1xtzA1 PRO 64 HG3 -0.02 0.05 0.09 -0.04 2.03 2.12 1xtzA1 PRO 64 HD2 0.02 0.07 0.29 -0.04 3.68 4.02 1xtzA1 PRO 64 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 1xtzA1 LYS 65 H -0.05 0.07 -0.37 -0.55 8.42 7.52 1xtzA1 LYS 65 HA -0.19 0.10 0.54 -0.75 4.32 4.02 1xtzA1 LYS 65 HB2 -0.23 -0.02 0.08 -0.04 1.87 1.66 1xtzA1 LYS 65 HB3 -0.49 0.01 0.06 -0.04 1.79 1.33 1xtzA1 LYS 65 HG2 -1.31 0.02 -0.11 -0.04 1.46 0.03 1xtzA1 LYS 65 HG3 -0.41 0.00 0.08 -0.04 1.46 1.09 1xtzA1 LYS 65 HD2 -0.34 0.00 -0.00 -0.04 1.69 1.30 1xtzA1 LYS 65 HD3 -0.22 -0.01 0.01 -0.04 1.68 1.42 1xtzA1 LYS 65 HE2 -0.34 0.01 -0.00 -0.04 2.99 2.61 1xtzA1 LYS 65 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1xtzA1 PHE 66 H 0.12 0.37 -0.09 -0.55 8.34 8.19 1xtzA1 PHE 66 HA 0.04 0.12 0.70 -0.75 4.62 4.73 1xtzA1 PHE 66 HB2 0.20 0.35 0.17 -0.04 3.15 3.82 1xtzA1 PHE 66 HB3 0.24 -0.07 0.06 -0.04 3.06 3.25 1xtzA1 PHE 66 HD2 -0.07 0.01 0.02 -0.04 7.28 7.20 1xtzA1 PHE 66 HE2 -0.17 -0.01 -0.02 -0.04 7.38 7.14 1xtzA1 PHE 66 HZ -0.10 -0.00 -0.02 -0.04 7.32 7.15 1xtzA1 TYR 67 H 0.25 0.49 0.09 -0.55 8.29 8.56 1xtzA1 TYR 67 HA 0.04 0.06 0.44 -0.75 4.56 4.35 1xtzA1 TYR 67 HB2 0.01 0.17 -0.04 -0.04 3.06 3.16 1xtzA1 TYR 67 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.94 1xtzA1 TYR 67 HD2 -0.03 0.12 0.02 -0.04 7.15 7.21 1xtzA1 TYR 67 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1xtzA1 GLU 68 H 0.02 0.15 -0.30 -0.55 8.60 7.93 1xtzA1 GLU 68 HA -0.41 0.10 0.32 -0.75 4.29 3.54 1xtzA1 GLU 68 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1xtzA1 GLU 68 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.88 1xtzA1 GLU 68 HG2 0.11 -0.01 -0.00 -0.04 2.34 2.40 1xtzA1 GLU 68 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1xtzA1 VAL 69 H -0.03 0.10 -0.09 -0.55 8.24 7.68 1xtzA1 VAL 69 HA -0.12 0.08 0.55 -0.75 4.13 3.89 1xtzA1 VAL 69 HB 0.18 0.02 0.16 -0.04 2.12 2.44 1xtzA1 VAL 69 HG13 0.03 0.00 -0.02 -0.04 0.97 0.95 1xtzA1 VAL 69 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1xtzA1 ALA 70 H -0.17 0.79 -0.01 -0.55 8.40 8.47 1xtzA1 ALA 70 HA -2.00 0.02 0.31 -0.75 4.34 1.92 1xtzA1 ALA 70 HB3 -0.06 -0.01 -0.10 -0.04 1.41 1.20 1xtzA1 SER 71 H -0.37 0.51 -0.26 -0.55 8.46 7.79 1xtzA1 SER 71 HA -0.20 0.01 0.51 -0.75 4.49 4.05 1xtzA1 SER 71 HB2 -0.42 0.22 0.15 -0.04 3.95 3.85 1xtzA1 SER 71 HB3 -0.27 -0.11 -0.08 -0.04 3.93 3.44 1xtzA1 LYS 72 H -0.29 0.35 -0.44 -0.55 8.42 7.48 1xtzA1 LYS 72 HA -0.08 0.09 0.74 -0.75 4.32 4.32 1xtzA1 LYS 72 HB2 -0.11 0.16 0.12 -0.04 1.87 2.00 1xtzA1 LYS 72 HB3 -0.04 -0.10 0.11 -0.04 1.79 1.72 1xtzA1 LYS 72 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.29 1xtzA1 LYS 72 HG3 -0.13 -0.02 -0.17 -0.04 1.46 1.10 1xtzA1 LYS 72 HD2 -0.10 0.20 0.04 -0.04 1.69 1.78 1xtzA1 LYS 72 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.53 1xtzA1 LYS 72 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1xtzA1 LYS 72 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 1xtzA1 PHE 73 H -0.21 0.23 -0.22 -0.55 8.34 7.59 1xtzA1 PHE 73 HA -0.11 0.11 0.59 -0.75 4.62 4.46 1xtzA1 PHE 73 HB2 -0.09 0.13 0.11 -0.04 3.15 3.26 1xtzA1 PHE 73 HB3 -0.11 -0.10 -0.10 -0.04 3.06 2.71 1xtzA1 PHE 73 HD2 -0.13 0.02 0.01 -0.04 7.28 7.13 1xtzA1 PHE 73 HE2 -0.39 0.06 -0.05 -0.04 7.38 6.96 1xtzA1 PHE 73 HZ -1.75 -0.10 -0.13 -0.04 7.32 5.30 1xtzA1 ILE 74 H -0.04 0.63 0.38 -0.55 8.25 8.67 1xtzA1 ILE 74 HA -0.10 0.19 0.72 -0.75 4.18 4.24 1xtzA1 ILE 74 HB -0.44 -0.05 0.10 -0.04 1.89 1.46 1xtzA1 ILE 74 HG12 -0.22 -0.05 -0.11 -0.04 1.49 1.07 1xtzA1 ILE 74 HG13 -0.13 0.22 -0.43 -0.04 1.21 0.83 1xtzA1 ILE 74 HG23 -0.65 -0.03 -0.27 -0.04 0.93 -0.06 1xtzA1 ILE 74 HD13 -0.37 -0.03 -0.05 -0.04 0.88 0.39 1xtzA1 CYS 75 H -0.07 0.66 0.18 -0.55 8.50 8.71 1xtzA1 CYS 75 HA -0.08 0.28 0.78 -0.75 4.58 4.81 1xtzA1 CYS 75 HB2 -0.02 0.18 0.07 -0.04 2.97 3.16 1xtzA1 CYS 75 HB3 -0.03 -0.11 -0.09 -0.04 2.97 2.70 1xtzA1 ILE 76 H -0.05 0.68 0.35 -0.55 8.25 8.67 1xtzA1 ILE 76 HA -0.02 0.24 0.62 -0.75 4.18 4.26 1xtzA1 ILE 76 HB -0.04 -0.09 0.01 -0.04 1.89 1.73 1xtzA1 ILE 76 HG12 -0.07 0.04 -0.26 -0.04 1.49 1.16 1xtzA1 ILE 76 HG13 -0.00 0.13 -0.23 -0.04 1.21 1.07 1xtzA1 ILE 76 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1xtzA1 ILE 76 HD13 0.00 -0.02 -0.56 -0.04 0.88 0.26 1xtzA1 PRO 77 HA -0.03 0.25 0.66 -0.51 4.44 4.80 1xtzA1 PRO 77 HB2 -0.08 -0.15 0.13 -0.04 2.28 2.13 1xtzA1 PRO 77 HB3 -0.04 0.09 -0.04 -0.04 2.02 2.00 1xtzA1 PRO 77 HG2 -0.08 -0.07 0.06 -0.04 2.03 1.90 1xtzA1 PRO 77 HG3 -0.06 0.08 0.10 -0.04 2.03 2.11 1xtzA1 PRO 77 HD2 -0.02 -0.03 0.31 -0.04 3.68 3.90 1xtzA1 PRO 77 HD3 -0.02 0.42 0.38 -0.04 3.65 4.39 1xtzA1 THR 78 H -0.04 0.12 0.14 -0.55 8.28 7.95 1xtzA1 THR 78 HA -0.06 0.32 0.79 -0.75 4.39 4.69 1xtzA1 THR 78 HB -0.02 -0.12 -0.02 -0.04 4.32 4.12 1xtzA1 THR 78 HG23 -0.04 0.10 -0.15 -0.04 1.22 1.10 1xtzA1 GLY 79 H -0.09 0.22 0.09 -0.55 8.43 8.11 1xtzA1 GLY 79 HA2 -0.28 0.16 0.10 -0.51 4.01 3.48 1xtzA1 GLY 79 HA3 -0.07 0.07 0.73 -0.51 4.01 4.23 1xtzA1 PHE 80 H 0.11 0.19 0.19 -0.55 8.34 8.27 1xtzA1 PHE 80 HA 0.02 0.14 0.22 -0.75 4.62 4.25 1xtzA1 PHE 80 HB2 0.02 0.01 0.16 -0.04 3.15 3.31 1xtzA1 PHE 80 HB3 0.02 0.10 0.05 -0.04 3.06 3.19 1xtzA1 PHE 80 HD2 0.03 -0.01 0.06 -0.04 7.28 7.32 1xtzA1 PHE 80 HE2 0.03 0.05 0.03 -0.04 7.38 7.45 1xtzA1 PHE 80 HZ 0.03 0.07 0.01 -0.04 7.32 7.39 1xtzA1 GLN 81 H 0.12 0.10 0.06 -0.55 8.47 8.20 1xtzA1 GLN 81 HA 0.07 0.16 0.47 -0.75 4.36 4.31 1xtzA1 GLN 81 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1xtzA1 GLN 81 HB3 0.03 0.08 -0.07 -0.04 2.02 2.02 1xtzA1 GLN 81 HG2 0.05 0.06 0.04 -0.04 2.40 2.51 1xtzA1 GLN 81 HG3 0.07 -0.06 0.07 -0.04 2.39 2.43 1xtzA1 GLN 81 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1xtzA1 GLN 81 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 1xtzA1 SER 82 H 0.02 -0.03 -0.28 -0.55 8.46 7.63 1xtzA1 SER 82 HA 0.00 0.15 0.44 -0.75 4.49 4.32 1xtzA1 SER 82 HB2 -0.00 0.07 -0.23 -0.04 3.95 3.75 1xtzA1 SER 82 HB3 -0.02 -0.11 -0.00 -0.04 3.93 3.76 1xtzA1 ARG 83 H -0.03 0.57 0.05 -0.55 8.46 8.50 1xtzA1 ARG 83 HA -0.01 0.07 0.39 -0.75 4.34 4.04 1xtzA1 ARG 83 HB2 -0.10 -0.02 0.11 -0.04 1.90 1.85 1xtzA1 ARG 83 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 1xtzA1 ARG 83 HG2 0.04 0.01 -0.14 -0.04 1.67 1.54 1xtzA1 ARG 83 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1xtzA1 ARG 83 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xtzA1 ARG 83 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.16 1xtzA1 ASN 84 H 0.05 0.47 -0.24 -0.55 8.53 8.27 1xtzA1 ASN 84 HA 0.04 0.03 0.43 -0.75 4.76 4.50 1xtzA1 ASN 84 HB2 0.07 0.13 0.19 -0.04 2.88 3.24 1xtzA1 ASN 84 HB3 0.04 0.11 0.12 -0.04 2.79 3.02 1xtzA1 ASN 84 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 1xtzA1 ASN 84 HD22 0.06 -0.01 0.02 -0.04 7.74 7.78 1xtzA1 LEU 85 H 0.01 0.51 -0.13 -0.55 8.37 8.22 1xtzA1 LEU 85 HA -0.01 0.01 0.42 -0.75 4.35 4.03 1xtzA1 LEU 85 HB2 -0.01 0.13 0.21 -0.04 1.64 1.94 1xtzA1 LEU 85 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.49 1xtzA1 LEU 85 HG -0.04 0.00 -0.06 -0.04 1.64 1.50 1xtzA1 LEU 85 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 1xtzA1 LEU 85 HD23 -0.04 -0.05 -0.23 -0.04 0.89 0.53 1xtzA1 ILE 86 H 0.00 0.45 -0.28 -0.55 8.25 7.88 1xtzA1 ILE 86 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1xtzA1 ILE 86 HB 0.00 0.14 0.13 -0.04 1.89 2.12 1xtzA1 ILE 86 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.30 1xtzA1 ILE 86 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.13 1xtzA1 ILE 86 HG23 0.00 0.02 -0.31 -0.04 0.93 0.61 1xtzA1 ILE 86 HD13 -0.02 -0.00 -0.33 -0.04 0.88 0.49 1xtzA1 LEU 87 H 0.02 0.43 -0.05 -0.55 8.37 8.22 1xtzA1 LEU 87 HA 0.02 0.16 0.23 -0.75 4.35 4.00 1xtzA1 LEU 87 HB2 0.03 0.01 0.17 -0.04 1.64 1.80 1xtzA1 LEU 87 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 1xtzA1 LEU 87 HG 0.02 0.10 0.07 -0.04 1.64 1.80 1xtzA1 LEU 87 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 1xtzA1 LEU 87 HD23 0.02 0.02 0.00 -0.04 0.89 0.90 1xtzA1 ASP 88 H 0.02 0.58 -0.10 -0.55 8.40 8.36 1xtzA1 ASP 88 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1xtzA1 ASP 88 HB2 0.02 -0.08 0.09 -0.04 2.71 2.69 1xtzA1 ASP 88 HB3 0.02 0.32 0.18 -0.04 2.70 3.17 1xtzA1 ASN 89 H 0.03 0.29 -0.65 -0.55 8.53 7.65 1xtzA1 ASN 89 HA 0.06 0.10 0.72 -0.75 4.76 4.88 1xtzA1 ASN 89 HB2 0.03 0.14 0.11 -0.04 2.88 3.12 1xtzA1 ASN 89 HB3 0.05 -0.06 0.12 -0.04 2.79 2.86 1xtzA1 ASN 89 HD21 -0.02 -0.18 -0.12 -0.04 7.03 6.67 1xtzA1 ASN 89 HD22 -0.00 0.97 0.12 -0.04 7.74 8.79 1xtzA1 LYS 90 H 0.04 0.45 -0.46 -0.55 8.42 7.89 1xtzA1 LYS 90 HA 0.03 0.07 0.29 -0.75 4.32 3.96 1xtzA1 LYS 90 HB2 0.03 0.10 0.09 -0.04 1.87 2.05 1xtzA1 LYS 90 HB3 0.03 -0.07 0.15 -0.04 1.79 1.85 1xtzA1 LYS 90 HG2 0.09 0.01 -0.34 -0.04 1.46 1.19 1xtzA1 LYS 90 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.32 1xtzA1 LYS 90 HD2 0.03 -0.09 -0.00 -0.04 1.69 1.59 1xtzA1 LYS 90 HD3 0.04 0.25 0.01 -0.04 1.68 1.94 1xtzA1 LYS 90 HE2 0.07 0.10 -0.02 -0.04 2.99 3.10 1xtzA1 LYS 90 HE3 0.05 -0.10 -0.02 -0.04 2.99 2.88 1xtzA1 LEU 91 H 0.03 0.40 -0.14 -0.55 8.37 8.12 1xtzA1 LEU 91 HA 0.04 0.17 0.57 -0.75 4.35 4.37 1xtzA1 LEU 91 HB2 0.03 -0.08 -0.05 -0.04 1.64 1.50 1xtzA1 LEU 91 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 1xtzA1 LEU 91 HG 0.06 0.13 -0.26 -0.04 1.64 1.54 1xtzA1 LEU 91 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 1xtzA1 LEU 91 HD23 0.13 0.01 -0.15 -0.04 0.89 0.85 1xtzA1 GLN 92 H 0.01 0.30 0.14 -0.55 8.47 8.37 1xtzA1 GLN 92 HA 0.00 0.02 0.53 -0.75 4.36 4.15 1xtzA1 GLN 92 HB2 -0.02 0.35 0.23 -0.04 2.15 2.66 1xtzA1 GLN 92 HB3 -0.03 -0.09 -0.03 -0.04 2.02 1.83 1xtzA1 GLN 92 HG2 -0.01 -0.11 0.06 -0.04 2.40 2.30 1xtzA1 GLN 92 HG3 -0.02 0.18 0.14 -0.04 2.39 2.65 1xtzA1 GLN 92 HE21 -0.04 -0.17 0.05 -0.04 6.97 6.78 1xtzA1 GLN 92 HE22 -0.05 0.55 0.24 -0.04 7.69 8.39 1xtzA1 LEU 93 H 0.00 0.15 0.19 -0.55 8.37 8.17 1xtzA1 LEU 93 HA -0.01 0.21 0.75 -0.75 4.35 4.55 1xtzA1 LEU 93 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1xtzA1 LEU 93 HB3 0.02 -0.04 0.18 -0.04 1.64 1.75 1xtzA1 LEU 93 HG 0.01 0.07 -0.19 -0.04 1.64 1.49 1xtzA1 LEU 93 HD13 -0.01 0.01 0.07 -0.04 0.93 0.97 1xtzA1 LEU 93 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.82 1xtzA1 GLY 94 H -0.03 0.78 0.30 -0.55 8.43 8.93 1xtzA1 GLY 94 HA2 0.12 0.17 0.89 -0.51 4.01 4.69 1xtzA1 GLY 94 HA3 -0.01 0.03 0.20 -0.51 4.01 3.72 1xtzA1 SER 95 H 0.26 0.17 0.15 -0.55 8.46 8.50 1xtzA1 SER 95 HA 0.04 0.25 1.05 -0.75 4.49 5.08 1xtzA1 SER 95 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1xtzA1 SER 95 HB3 0.04 0.10 -0.02 -0.04 3.93 4.01 1xtzA1 ILE 96 H 0.02 0.19 0.11 -0.55 8.25 8.02 1xtzA1 ILE 96 HA 0.05 0.26 0.24 -0.75 4.18 3.98 1xtzA1 ILE 96 HB -0.02 0.01 0.05 -0.04 1.89 1.88 1xtzA1 ILE 96 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 1xtzA1 ILE 96 HG13 -0.02 0.09 -0.04 -0.04 1.21 1.20 1xtzA1 ILE 96 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xtzA1 ILE 96 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.64 1xtzA1 GLU 97 H 0.00 -0.03 -0.36 -0.55 8.60 7.67 1xtzA1 GLU 97 HA -0.02 0.14 0.33 -0.75 4.29 3.99 1xtzA1 GLU 97 HB2 -0.02 -0.06 0.00 -0.04 2.09 1.97 1xtzA1 GLU 97 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.96 1xtzA1 GLU 97 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1xtzA1 GLU 97 HG3 0.00 0.03 -0.06 -0.04 2.34 2.27 1xtzA1 GLN 98 H -0.05 0.03 -0.24 -0.55 8.47 7.66 1xtzA1 GLN 98 HA -0.22 0.11 0.55 -0.75 4.36 4.05 1xtzA1 GLN 98 HB2 -0.14 -0.11 0.08 -0.04 2.15 1.94 1xtzA1 GLN 98 HB3 -0.46 0.01 0.06 -0.04 2.02 1.60 1xtzA1 GLN 98 HG2 -0.64 0.05 0.01 -0.04 2.40 1.79 1xtzA1 GLN 98 HG3 -0.22 -0.01 0.05 -0.04 2.39 2.17 1xtzA1 GLN 98 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1xtzA1 GLN 98 HE22 -0.15 0.02 -0.00 -0.04 7.69 7.52 1xtzA1 TYR 99 H 0.01 0.44 -0.15 -0.55 8.29 8.04 1xtzA1 TYR 99 HA -0.02 0.18 0.81 -0.75 4.56 4.78 1xtzA1 TYR 99 HB2 -0.03 -0.04 -0.03 -0.04 3.06 2.92 1xtzA1 TYR 99 HB3 -0.02 0.02 -0.00 -0.04 2.98 2.93 1xtzA1 TYR 99 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 1xtzA1 TYR 99 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1xtzA1 PRO 100 HA -0.00 0.13 0.35 -0.51 4.44 4.40 1xtzA1 PRO 100 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.18 1xtzA1 PRO 100 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1xtzA1 PRO 100 HG2 -0.02 -0.03 0.00 -0.04 2.03 1.95 1xtzA1 PRO 100 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 1xtzA1 PRO 100 HD2 -0.04 0.10 0.05 -0.04 3.68 3.75 1xtzA1 PRO 100 HD3 -0.07 0.21 -0.53 -0.04 3.65 3.22 1xtzA1 ARG 101 H 0.03 0.08 -0.28 -0.55 8.46 7.74 1xtzA1 ARG 101 HA -0.02 0.29 0.94 -0.75 4.34 4.79 1xtzA1 ARG 101 HB2 0.01 -0.07 0.12 -0.04 1.90 1.93 1xtzA1 ARG 101 HB3 -0.00 0.01 0.00 -0.04 1.80 1.77 1xtzA1 ARG 101 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.58 1xtzA1 ARG 101 HG3 -0.02 0.11 -0.01 -0.04 1.67 1.71 1xtzA1 ARG 101 HD2 -0.01 -0.10 -0.34 -0.04 3.22 2.73 1xtzA1 ARG 101 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1xtzA1 ILE 102 H -0.04 0.70 0.18 -0.55 8.25 8.54 1xtzA1 ILE 102 HA -0.05 0.04 0.53 -0.75 4.18 3.94 1xtzA1 ILE 102 HB -0.08 0.10 -0.29 -0.04 1.89 1.58 1xtzA1 ILE 102 HG12 -0.03 -0.03 -0.24 -0.04 1.49 1.15 1xtzA1 ILE 102 HG13 -0.03 0.14 -0.28 -0.04 1.21 1.00 1xtzA1 ILE 102 HG23 -0.11 -0.06 -0.30 -0.04 0.93 0.42 1xtzA1 ILE 102 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1xtzA1 ASP 103 H -0.10 0.40 0.37 -0.55 8.40 8.52 1xtzA1 ASP 103 HA -0.08 0.09 0.70 -0.75 4.63 4.59 1xtzA1 ASP 103 HB2 -0.17 0.09 0.30 -0.04 2.71 2.89 1xtzA1 ASP 103 HB3 -0.09 0.01 0.09 -0.04 2.70 2.67 1xtzA1 ILE 104 H -0.26 0.43 0.31 -0.55 8.25 8.18 1xtzA1 ILE 104 HA -0.31 0.28 0.85 -0.75 4.18 4.25 1xtzA1 ILE 104 HB -0.85 0.08 -0.13 -0.04 1.89 0.94 1xtzA1 ILE 104 HG12 -0.94 -0.08 -0.28 -0.04 1.49 0.15 1xtzA1 ILE 104 HG13 -0.51 0.09 -0.01 -0.04 1.21 0.74 1xtzA1 ILE 104 HG23 -0.35 -0.03 -0.10 -0.04 0.93 0.40 1xtzA1 ILE 104 HD13 -0.22 -0.01 -0.20 -0.04 0.88 0.41 1xtzA1 ALA 105 H -0.25 0.69 0.38 -0.55 8.40 8.68 1xtzA1 ALA 105 HA -0.09 0.20 1.01 -0.75 4.34 4.70 1xtzA1 ALA 105 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.29 1xtzA1 PHE 106 H 0.17 0.67 0.27 -0.55 8.34 8.89 1xtzA1 PHE 106 HA -0.02 0.39 1.01 -0.75 4.62 5.24 1xtzA1 PHE 106 HB2 -0.04 -0.05 0.14 -0.04 3.15 3.16 1xtzA1 PHE 106 HB3 -0.05 -0.08 -0.02 -0.04 3.06 2.87 1xtzA1 PHE 106 HD2 -0.11 0.04 -0.12 -0.04 7.28 7.05 1xtzA1 PHE 106 HE2 -0.17 0.08 -0.31 -0.04 7.38 6.95 1xtzA1 PHE 106 HZ -0.12 0.05 -0.20 -0.04 7.32 7.01 1xtzA1 ASP 107 H 0.04 0.70 0.39 -0.55 8.40 8.99 1xtzA1 ASP 107 HA 0.10 -0.12 0.67 -0.75 4.63 4.52 1xtzA1 ASP 107 HB2 0.31 0.13 -0.32 -0.04 2.71 2.78 1xtzA1 ASP 107 HB3 0.28 0.17 -0.06 -0.04 2.70 3.05 1xtzA1 GLY 108 H 0.01 -0.15 0.20 -0.55 8.43 7.94 1xtzA1 GLY 108 HA2 -0.05 0.49 0.87 -0.51 4.01 4.82 1xtzA1 GLY 108 HA3 -0.03 -0.15 0.47 -0.51 4.01 3.79 1xtzA1 ALA 109 H -0.08 0.34 0.24 -0.55 8.40 8.35 1xtzA1 ALA 109 HA -0.23 0.05 0.62 -0.75 4.34 4.03 1xtzA1 ALA 109 HB3 -0.13 0.07 -0.12 -0.04 1.41 1.20 1xtzA1 ASP 110 H -0.37 0.53 0.44 -0.55 8.40 8.45 1xtzA1 ASP 110 HA -0.35 0.11 0.89 -0.75 4.63 4.53 1xtzA1 ASP 110 HB2 -1.14 0.10 -0.03 -0.04 2.71 1.59 1xtzA1 ASP 110 HB3 -2.35 0.03 0.07 -0.04 2.70 0.41 1xtzA1 GLU 111 H -0.23 0.40 0.29 -0.55 8.60 8.52 1xtzA1 GLU 111 HA 0.01 0.28 0.46 -0.75 4.29 4.28 1xtzA1 GLU 111 HB2 0.08 0.09 0.02 -0.04 2.09 2.23 1xtzA1 GLU 111 HB3 -0.01 -0.15 0.07 -0.04 1.99 1.87 1xtzA1 GLU 111 HG2 0.06 0.01 -0.07 -0.04 2.34 2.29 1xtzA1 GLU 111 HG3 0.06 0.28 0.15 -0.04 2.34 2.79 1xtzA1 VAL 112 H 0.05 0.75 0.33 -0.55 8.24 8.82 1xtzA1 VAL 112 HA 0.03 0.22 0.94 -0.75 4.13 4.56 1xtzA1 VAL 112 HB 0.28 0.01 -0.04 -0.04 2.12 2.32 1xtzA1 VAL 112 HG13 0.12 0.06 -0.15 -0.04 0.97 0.96 1xtzA1 VAL 112 HG23 0.11 -0.02 -0.31 -0.04 0.95 0.69 1xtzA1 ASP 113 H 0.04 0.58 0.24 -0.55 8.40 8.71 1xtzA1 ASP 113 HA 0.01 0.24 0.69 -0.75 4.63 4.81 1xtzA1 ASP 113 HB2 0.06 0.32 0.24 -0.04 2.71 3.29 1xtzA1 ASP 113 HB3 0.07 -0.12 -0.03 -0.04 2.70 2.58 1xtzA1 GLU 114 H 0.01 0.50 0.24 -0.55 8.60 8.80 1xtzA1 GLU 114 HA 0.00 0.15 0.18 -0.75 4.29 3.87 1xtzA1 GLU 114 HB2 0.08 0.04 0.13 -0.04 2.09 2.29 1xtzA1 GLU 114 HB3 -0.05 0.10 0.15 -0.04 1.99 2.15 1xtzA1 GLU 114 HG2 0.00 0.13 0.18 -0.04 2.34 2.61 1xtzA1 GLU 114 HG3 0.16 -0.05 -0.10 -0.04 2.34 2.32 1xtzA1 ASN 115 H 0.03 -0.04 -0.31 -0.55 8.53 7.67 1xtzA1 ASN 115 HA -0.12 0.22 0.83 -0.75 4.76 4.93 1xtzA1 ASN 115 HB2 0.01 -0.10 0.05 -0.04 2.88 2.80 1xtzA1 ASN 115 HB3 -0.06 0.04 0.17 -0.04 2.79 2.90 1xtzA1 ASN 115 HD21 0.15 0.07 0.00 -0.04 7.03 7.20 1xtzA1 ASN 115 HD22 0.08 -0.04 0.04 -0.04 7.74 7.78 1xtzA1 LEU 116 H 0.00 0.55 -0.34 -0.55 8.37 8.03 1xtzA1 LEU 116 HA 0.00 0.05 0.19 -0.75 4.35 3.83 1xtzA1 LEU 116 HB2 -0.06 0.16 -0.32 -0.04 1.64 1.38 1xtzA1 LEU 116 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.55 1xtzA1 LEU 116 HG -0.04 0.05 -0.40 -0.04 1.64 1.21 1xtzA1 LEU 116 HD13 -0.08 0.00 -0.58 -0.04 0.93 0.22 1xtzA1 LEU 116 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 1xtzA1 GLN 117 H 0.02 -0.09 -0.35 -0.55 8.47 7.50 1xtzA1 GLN 117 HA 0.04 0.28 0.90 -0.75 4.36 4.83 1xtzA1 GLN 117 HB2 0.04 -0.11 -0.00 -0.04 2.15 2.04 1xtzA1 GLN 117 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1xtzA1 GLN 117 HG2 0.02 -0.05 -0.08 -0.04 2.40 2.24 1xtzA1 GLN 117 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 1xtzA1 GLN 117 HE21 -0.01 0.04 0.05 -0.04 6.97 7.00 1xtzA1 GLN 117 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1xtzA1 LEU 118 H 0.08 0.49 0.29 -0.55 8.37 8.68 1xtzA1 LEU 118 HA -0.02 0.28 1.06 -0.75 4.35 4.92 1xtzA1 LEU 118 HB2 -0.07 -0.10 -0.01 -0.04 1.64 1.42 1xtzA1 LEU 118 HB3 -0.14 0.03 0.03 -0.04 1.64 1.53 1xtzA1 LEU 118 HG 0.08 0.10 -0.08 -0.04 1.64 1.69 1xtzA1 LEU 118 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1xtzA1 LEU 118 HD23 -0.05 0.01 -0.31 -0.04 0.89 0.49 1xtzA1 ILE 119 H -0.09 0.44 0.34 -0.55 8.25 8.39 1xtzA1 ILE 119 HA -0.02 0.37 0.93 -0.75 4.18 4.71 1xtzA1 ILE 119 HB -0.27 -0.11 0.16 -0.04 1.89 1.62 1xtzA1 ILE 119 HG12 0.07 0.09 0.04 -0.04 1.49 1.65 1xtzA1 ILE 119 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.06 1xtzA1 ILE 119 HG23 -0.26 -0.00 -0.08 -0.04 0.93 0.55 1xtzA1 ILE 119 HD13 0.22 -0.00 -0.08 -0.04 0.88 0.98 1xtzA1 LYS 120 H -0.05 0.88 0.37 -0.55 8.42 9.06 1xtzA1 LYS 120 HA -0.33 -0.10 0.78 -0.75 4.32 3.92 1xtzA1 LYS 120 HB2 -0.69 0.16 0.00 -0.04 1.87 1.30 1xtzA1 LYS 120 HB3 -0.36 -0.13 0.06 -0.04 1.79 1.32 1xtzA1 LYS 120 HG2 -0.38 -0.13 0.13 -0.04 1.46 1.05 1xtzA1 LYS 120 HG3 -0.52 0.01 -0.33 -0.04 1.46 0.58 1xtzA1 LYS 120 HD2 -0.44 0.17 -0.01 -0.04 1.69 1.37 1xtzA1 LYS 120 HD3 -2.17 0.04 -0.11 -0.04 1.68 -0.60 1xtzA1 LYS 120 HE2 -0.27 0.07 -0.09 -0.04 2.99 2.66 1xtzA1 LYS 120 HE3 -0.55 -0.07 -0.09 -0.04 2.99 2.25 1xtzA1 GLY 121 H -0.12 0.04 0.15 -0.55 8.43 7.95 1xtzA1 GLY 121 HA2 0.06 -0.17 0.25 -0.51 4.01 3.64 1xtzA1 GLY 121 HA3 0.08 0.35 0.79 -0.51 4.01 4.73 1xtzA1 GLY 122 H -0.15 0.04 -0.00 -0.55 8.43 7.77 1xtzA1 GLY 122 HA2 0.32 0.19 0.40 -0.51 4.01 4.41 1xtzA1 GLY 122 HA3 0.11 0.06 0.29 -0.51 4.01 3.96 1xtzA1 GLY 123 H 0.03 -0.11 -0.27 -0.55 8.43 7.54 1xtzA1 GLY 123 HA2 0.08 0.28 0.63 -0.51 4.01 4.50 1xtzA1 GLY 123 HA3 0.06 -0.01 0.27 -0.51 4.01 3.82 1xtzA1 ALA 124 H 0.09 0.59 -0.41 -0.55 8.40 8.13 1xtzA1 ALA 124 HA 0.11 0.07 0.27 -0.75 4.34 4.03 1xtzA1 ALA 124 HB3 0.09 0.09 -0.02 -0.04 1.41 1.53 1xtzA1 CYS 125 H 0.08 -0.04 -0.42 -0.55 8.50 7.57 1xtzA1 CYS 125 HA 0.11 0.24 0.94 -0.75 4.58 5.12 1xtzA1 CYS 125 HB2 0.05 -0.09 0.02 -0.04 2.97 2.91 1xtzA1 CYS 125 HB3 0.06 0.16 0.24 -0.04 2.97 3.38 1xtzA1 LEU 126 H 0.13 0.19 -0.29 -0.55 8.37 7.85 1xtzA1 LEU 126 HA 0.19 -0.00 0.10 -0.75 4.35 3.88 1xtzA1 LEU 126 HB2 0.31 0.17 -0.18 -0.04 1.64 1.90 1xtzA1 LEU 126 HB3 0.17 -0.10 -0.15 -0.04 1.64 1.52 1xtzA1 LEU 126 HG 0.17 -0.13 -0.16 -0.04 1.64 1.48 1xtzA1 LEU 126 HD13 0.17 0.07 -0.60 -0.04 0.93 0.53 1xtzA1 LEU 126 HD23 0.15 0.03 -0.26 -0.04 0.89 0.77 1xtzA1 PHE 127 H 0.22 0.07 -0.36 -0.55 8.34 7.72 1xtzA1 PHE 127 HA 0.00 0.19 0.26 -0.75 4.62 4.31 1xtzA1 PHE 127 HB2 0.03 0.02 -0.03 -0.04 3.15 3.13 1xtzA1 PHE 127 HB3 0.03 -0.08 0.02 -0.04 3.06 2.99 1xtzA1 PHE 127 HD2 -0.01 -0.04 -0.14 -0.04 7.28 7.04 1xtzA1 PHE 127 HE2 -0.03 0.07 -0.07 -0.04 7.38 7.30 1xtzA1 PHE 127 HZ -0.03 0.07 -0.06 -0.04 7.32 7.27 1xtzA1 GLN 128 H 0.09 0.10 -0.06 -0.55 8.47 8.05 1xtzA1 GLN 128 HA -0.34 0.13 0.45 -0.75 4.36 3.85 1xtzA1 GLN 128 HB2 0.02 0.08 0.11 -0.04 2.15 2.33 1xtzA1 GLN 128 HB3 -0.05 0.03 0.01 -0.04 2.02 1.97 1xtzA1 GLN 128 HG2 0.09 0.08 -0.02 -0.04 2.40 2.51 1xtzA1 GLN 128 HG3 0.29 -0.08 -0.04 -0.04 2.39 2.51 1xtzA1 GLN 128 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.87 1xtzA1 GLN 128 HE22 0.12 -0.03 -0.13 -0.04 7.69 7.61 1xtzA1 GLU 129 H -0.00 0.36 -0.19 -0.55 8.60 8.22 1xtzA1 GLU 129 HA -0.03 0.02 0.48 -0.75 4.29 4.01 1xtzA1 GLU 129 HB2 0.19 0.03 0.03 -0.04 2.09 2.30 1xtzA1 GLU 129 HB3 0.11 -0.00 -0.07 -0.04 1.99 1.99 1xtzA1 GLU 129 HG2 0.01 -0.16 0.06 -0.04 2.34 2.20 1xtzA1 GLU 129 HG3 0.02 0.19 0.07 -0.04 2.34 2.58 1xtzA1 LYS 130 H -0.11 0.51 -0.24 -0.55 8.42 8.03 1xtzA1 LYS 130 HA -0.32 0.01 0.46 -0.75 4.32 3.72 1xtzA1 LYS 130 HB2 -0.98 -0.02 0.07 -0.04 1.87 0.89 1xtzA1 LYS 130 HB3 -0.48 0.10 0.11 -0.04 1.79 1.48 1xtzA1 LYS 130 HG2 -0.44 0.06 -0.18 -0.04 1.46 0.85 1xtzA1 LYS 130 HG3 -0.82 -0.07 0.03 -0.04 1.46 0.56 1xtzA1 LYS 130 HD2 -0.32 -0.00 0.00 -0.04 1.69 1.32 1xtzA1 LYS 130 HD3 -0.45 0.02 0.01 -0.04 1.68 1.22 1xtzA1 LYS 130 HE2 -1.48 -0.13 -0.10 -0.04 2.99 1.24 1xtzA1 LYS 130 HE3 -0.82 0.03 -0.03 -0.04 2.99 2.12 1xtzA1 LEU 131 H -0.56 0.47 -0.06 -0.55 8.37 7.68 1xtzA1 LEU 131 HA -0.32 0.08 0.36 -0.75 4.35 3.71 1xtzA1 LEU 131 HB2 -0.85 -0.00 0.07 -0.04 1.64 0.82 1xtzA1 LEU 131 HB3 -0.41 -0.03 0.14 -0.04 1.64 1.31 1xtzA1 LEU 131 HG -0.14 0.06 -0.27 -0.04 1.64 1.25 1xtzA1 LEU 131 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.83 1xtzA1 LEU 131 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1xtzA1 VAL 132 H -0.22 0.39 -0.26 -0.55 8.24 7.60 1xtzA1 VAL 132 HA -0.13 0.12 0.45 -0.75 4.13 3.82 1xtzA1 VAL 132 HB -0.13 0.02 0.09 -0.04 2.12 2.06 1xtzA1 VAL 132 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.60 1xtzA1 VAL 132 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 1xtzA1 SER 133 H -0.27 0.56 -0.07 -0.55 8.46 8.14 1xtzA1 SER 133 HA -0.44 0.00 0.20 -0.75 4.49 3.50 1xtzA1 SER 133 HB2 -2.23 -0.05 -0.07 -0.04 3.95 1.55 1xtzA1 SER 133 HB3 -0.82 -0.04 0.02 -0.04 3.93 3.05 1xtzA1 THR 134 H -0.29 0.56 -0.20 -0.55 8.28 7.80 1xtzA1 THR 134 HA -0.17 0.14 0.69 -0.75 4.39 4.30 1xtzA1 THR 134 HB -0.15 -0.02 0.14 -0.04 4.32 4.26 1xtzA1 THR 134 HG23 -0.28 -0.03 0.01 -0.04 1.22 0.88 1xtzA1 SER 135 H -0.17 0.29 -0.54 -0.55 8.46 7.50 1xtzA1 SER 135 HA -0.08 0.11 0.85 -0.75 4.49 4.61 1xtzA1 SER 135 HB2 -0.10 0.02 0.18 -0.04 3.95 4.00 1xtzA1 SER 135 HB3 -0.07 0.13 0.26 -0.04 3.93 4.21 1xtzA1 ALA 136 H -0.13 0.24 -0.48 -0.55 8.40 7.48 1xtzA1 ALA 136 HA -0.09 0.22 0.58 -0.75 4.34 4.30 1xtzA1 ALA 136 HB3 -0.12 0.00 -0.17 -0.04 1.41 1.08 1xtzA1 LYS 137 H -0.08 0.47 0.21 -0.55 8.42 8.46 1xtzA1 LYS 137 HA -0.04 0.05 0.57 -0.75 4.32 4.15 1xtzA1 LYS 137 HB2 -0.05 0.20 0.30 -0.04 1.87 2.27 1xtzA1 LYS 137 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 1xtzA1 LYS 137 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 1xtzA1 LYS 137 HG3 -0.03 0.09 0.10 -0.04 1.46 1.58 1xtzA1 LYS 137 HD2 -0.01 0.01 0.15 -0.04 1.69 1.80 1xtzA1 LYS 137 HD3 0.02 -0.06 0.06 -0.04 1.68 1.66 1xtzA1 LYS 137 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1xtzA1 LYS 137 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 1xtzA1 THR 138 H -0.12 0.27 0.01 -0.55 8.28 7.90 1xtzA1 THR 138 HA -0.03 0.17 0.87 -0.75 4.39 4.64 1xtzA1 THR 138 HB -0.19 -0.03 0.16 -0.04 4.32 4.21 1xtzA1 THR 138 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.00 1xtzA1 PHE 139 H 0.03 0.22 0.19 -0.55 8.34 8.23 1xtzA1 PHE 139 HA -0.23 0.20 1.01 -0.75 4.62 4.85 1xtzA1 PHE 139 HB2 -0.09 0.23 -0.11 -0.04 3.15 3.14 1xtzA1 PHE 139 HB3 -0.07 0.17 -0.03 -0.04 3.06 3.08 1xtzA1 PHE 139 HD2 -0.08 0.05 -0.29 -0.04 7.28 6.93 1xtzA1 PHE 139 HE2 -0.02 -0.10 -0.25 -0.04 7.38 6.96 1xtzA1 PHE 139 HZ -0.14 -0.08 -0.18 -0.04 7.32 6.89 1xtzA1 ILE 140 H -0.34 0.78 0.39 -0.55 8.25 8.53 1xtzA1 ILE 140 HA -0.31 0.21 1.20 -0.75 4.18 4.53 1xtzA1 ILE 140 HB -0.40 -0.05 0.07 -0.04 1.89 1.47 1xtzA1 ILE 140 HG12 -0.42 -0.02 -0.26 -0.04 1.49 0.75 1xtzA1 ILE 140 HG13 -0.29 0.06 -0.14 -0.04 1.21 0.79 1xtzA1 ILE 140 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.74 1xtzA1 ILE 140 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 1xtzA1 VAL 141 H -0.33 0.67 0.41 -0.55 8.24 8.44 1xtzA1 VAL 141 HA -0.30 0.30 0.93 -0.75 4.13 4.31 1xtzA1 VAL 141 HB -0.31 0.02 0.17 -0.04 2.12 1.95 1xtzA1 VAL 141 HG13 -0.22 -0.03 -0.31 -0.04 0.97 0.37 1xtzA1 VAL 141 HG23 -0.54 0.00 -0.15 -0.04 0.95 0.23 1xtzA1 VAL 142 H -0.09 0.55 0.38 -0.55 8.24 8.53 1xtzA1 VAL 142 HA -0.07 0.25 0.99 -0.75 4.13 4.54 1xtzA1 VAL 142 HB 0.02 -0.14 -0.07 -0.04 2.12 1.89 1xtzA1 VAL 142 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.65 1xtzA1 VAL 142 HG23 0.01 0.04 -0.28 -0.04 0.95 0.67 1xtzA1 ALA 143 H -0.09 0.79 0.37 -0.55 8.40 8.92 1xtzA1 ALA 143 HA 0.02 -0.03 0.81 -0.75 4.34 4.39 1xtzA1 ALA 143 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 1xtzA1 ASP 144 H 0.09 0.10 0.19 -0.55 8.40 8.23 1xtzA1 ASP 144 HA 0.10 0.19 1.00 -0.75 4.63 5.16 1xtzA1 ASP 144 HB2 0.05 0.07 0.16 -0.04 2.71 2.95 1xtzA1 ASP 144 HB3 0.04 -0.04 0.09 -0.04 2.70 2.75 1xtzA1 SER 145 H 0.08 0.57 0.21 -0.55 8.46 8.78 1xtzA1 SER 145 HA 0.03 0.07 0.07 -0.75 4.49 3.91 1xtzA1 SER 145 HB2 -0.04 0.06 -0.02 -0.04 3.95 3.92 1xtzA1 SER 145 HB3 0.05 0.08 -0.14 -0.04 3.93 3.88 1xtzA1 ARG 146 H 0.04 -0.00 -0.38 -0.55 8.46 7.57 1xtzA1 ARG 146 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1xtzA1 ARG 146 HB2 0.06 -0.05 -0.04 -0.04 1.90 1.84 1xtzA1 ARG 146 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 1xtzA1 ARG 146 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1xtzA1 ARG 146 HG3 0.03 -0.10 0.02 -0.04 1.67 1.58 1xtzA1 ARG 146 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 1xtzA1 ARG 146 HD3 0.03 0.01 0.01 -0.04 3.22 3.24 1xtzA1 LYS 147 H 0.09 0.46 -0.30 -0.55 8.42 8.11 1xtzA1 LYS 147 HA 0.07 0.10 0.41 -0.75 4.32 4.15 1xtzA1 LYS 147 HB2 0.29 0.20 -0.04 -0.04 1.87 2.28 1xtzA1 LYS 147 HB3 0.21 -0.12 -0.20 -0.04 1.79 1.64 1xtzA1 LYS 147 HG2 0.07 -0.06 0.03 -0.04 1.46 1.45 1xtzA1 LYS 147 HG3 0.03 0.06 -0.24 -0.04 1.46 1.27 1xtzA1 LYS 147 HD2 0.09 -0.07 -0.17 -0.04 1.69 1.50 1xtzA1 LYS 147 HD3 0.10 -0.13 0.07 -0.04 1.68 1.67 1xtzA1 LYS 147 HE2 0.09 0.12 0.08 -0.04 2.99 3.23 1xtzA1 LYS 147 HE3 0.10 -0.05 0.02 -0.04 2.99 3.03 1xtzA1 LYS 148 H -0.23 0.43 -0.50 -0.55 8.42 7.57 1xtzA1 LYS 148 HA -0.32 0.08 0.50 -0.75 4.32 3.82 1xtzA1 LYS 148 HB2 -1.82 -0.10 -0.08 -0.04 1.87 -0.18 1xtzA1 LYS 148 HB3 -0.54 0.07 0.07 -0.04 1.79 1.36 1xtzA1 LYS 148 HG2 -0.36 0.12 -0.31 -0.04 1.46 0.87 1xtzA1 LYS 148 HG3 -0.58 -0.00 -0.16 -0.04 1.46 0.68 1xtzA1 LYS 148 HD2 -0.32 0.03 -0.18 -0.04 1.69 1.18 1xtzA1 LYS 148 HD3 -1.03 -0.07 -0.17 -0.04 1.68 0.36 1xtzA1 LYS 148 HE2 -0.23 -0.07 -0.12 -0.04 2.99 2.54 1xtzA1 LYS 148 HE3 -0.30 0.01 -0.12 -0.04 2.99 2.54 1xtzA1 SER 149 H -0.06 0.54 0.25 -0.55 8.46 8.64 1xtzA1 SER 149 HA -0.04 0.09 0.47 -0.75 4.49 4.26 1xtzA1 SER 149 HB2 0.03 -0.14 0.01 -0.04 3.95 3.81 1xtzA1 SER 149 HB3 -0.01 0.06 -0.11 -0.04 3.93 3.83 1xtzA1 PRO 150 HA -0.10 0.12 0.52 -0.51 4.44 4.47 1xtzA1 PRO 150 HB2 -0.06 -0.02 -0.03 -0.04 2.28 2.13 1xtzA1 PRO 150 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 1xtzA1 PRO 150 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1xtzA1 PRO 150 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1xtzA1 PRO 150 HD2 -0.02 -0.03 0.23 -0.04 3.68 3.82 1xtzA1 PRO 150 HD3 -0.05 0.24 0.15 -0.04 3.65 3.95 1xtzA1 LYS 151 H -0.07 -0.05 -0.25 -0.55 8.42 7.50 1xtzA1 LYS 151 HA -0.14 0.18 0.53 -0.75 4.32 4.13 1xtzA1 LYS 151 HB2 -0.19 0.14 -0.23 -0.04 1.87 1.56 1xtzA1 LYS 151 HB3 -0.33 -0.08 0.00 -0.04 1.79 1.34 1xtzA1 LYS 151 HG2 -0.74 -0.05 -0.20 -0.04 1.46 0.42 1xtzA1 LYS 151 HG3 -0.25 0.03 0.06 -0.04 1.46 1.26 1xtzA1 LYS 151 HD2 -0.19 0.04 -0.03 -0.04 1.69 1.48 1xtzA1 LYS 151 HD3 -0.38 -0.02 -0.05 -0.04 1.68 1.18 1xtzA1 LYS 151 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.88 1xtzA1 LYS 151 HE3 -0.22 -0.03 -0.03 -0.04 2.99 2.67 1xtzA1 HIS 152 H -0.03 0.10 0.11 -0.55 8.41 8.05 1xtzA1 HIS 152 HA 0.02 0.16 0.80 -0.75 4.63 4.86 1xtzA1 HIS 152 HB2 0.03 -0.05 -0.04 -0.04 3.26 3.16 1xtzA1 HIS 152 HB3 0.04 0.15 -0.10 -0.04 3.20 3.26 1xtzA1 HIS 152 HD2 0.02 0.01 -0.10 -0.04 6.97 6.85 1xtzA1 HIS 152 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1xtzA1 LEU 153 H 0.15 0.20 0.16 -0.55 8.37 8.34 1xtzA1 LEU 153 HA 0.10 -0.01 0.52 -0.75 4.35 4.21 1xtzA1 LEU 153 HB2 0.09 0.06 0.09 -0.04 1.64 1.83 1xtzA1 LEU 153 HB3 0.10 0.03 -0.03 -0.04 1.64 1.70 1xtzA1 LEU 153 HG 0.08 -0.03 -0.01 -0.04 1.64 1.63 1xtzA1 LEU 153 HD13 0.06 0.00 -0.29 -0.04 0.93 0.66 1xtzA1 LEU 153 HD23 0.04 0.05 -0.22 -0.04 0.89 0.72 1xtzA1 GLY 154 H 0.17 0.05 0.17 -0.55 8.43 8.27 1xtzA1 GLY 154 HA2 0.22 0.17 0.29 -0.51 4.01 4.18 1xtzA1 GLY 154 HA3 0.15 0.34 0.45 -0.51 4.01 4.44 1xtzA1 LYS 155 H 0.13 0.06 -0.12 -0.55 8.42 7.93 1xtzA1 LYS 155 HA 0.08 0.16 0.53 -0.75 4.32 4.34 1xtzA1 LYS 155 HB2 0.09 -0.00 0.04 -0.04 1.87 1.95 1xtzA1 LYS 155 HB3 0.07 -0.06 0.18 -0.04 1.79 1.94 1xtzA1 LYS 155 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 1xtzA1 LYS 155 HG3 0.03 0.05 -0.22 -0.04 1.46 1.29 1xtzA1 LYS 155 HD2 0.05 0.05 0.04 -0.04 1.69 1.78 1xtzA1 LYS 155 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1xtzA1 LYS 155 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1xtzA1 LYS 155 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1xtzA1 ASN 156 H 0.11 -0.01 0.08 -0.55 8.53 8.16 1xtzA1 ASN 156 HA 0.05 0.30 0.91 -0.75 4.76 5.26 1xtzA1 ASN 156 HB2 0.09 0.04 0.03 -0.04 2.88 2.99 1xtzA1 ASN 156 HB3 0.07 0.01 0.06 -0.04 2.79 2.89 1xtzA1 ASN 156 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1xtzA1 ASN 156 HD22 0.01 0.09 -0.05 -0.04 7.74 7.75 1xtzA1 TRP 157 H 0.28 -0.07 -0.06 -0.55 7.97 7.57 1xtzA1 TRP 157 HA 0.03 0.15 0.76 -0.75 4.62 4.79 1xtzA1 TRP 157 HB2 0.03 0.19 0.03 -0.04 3.23 3.45 1xtzA1 TRP 157 HB3 0.04 -0.14 0.12 -0.04 3.23 3.21 1xtzA1 TRP 157 HD1 0.06 -0.04 -0.23 -0.04 7.22 6.96 1xtzA1 TRP 157 HE1 0.06 0.65 -0.05 -0.04 10.20 10.81 1xtzA1 TRP 157 HE3 0.03 0.13 0.06 -0.04 7.59 7.76 1xtzA1 TRP 157 HZ2 0.04 0.06 -0.09 -0.04 7.44 7.41 1xtzA1 TRP 157 HZ3 0.03 0.03 0.04 -0.04 7.13 7.18 1xtzA1 TRP 157 HH2 0.03 0.01 0.02 -0.04 7.19 7.21 1xtzA1 ARG 158 H -0.43 0.20 0.04 -0.55 8.46 7.72 1xtzA1 ARG 158 HA -0.06 0.25 0.50 -0.75 4.34 4.28 1xtzA1 ARG 158 HB2 -0.17 -0.00 -0.03 -0.04 1.90 1.66 1xtzA1 ARG 158 HB3 -0.10 0.02 0.03 -0.04 1.80 1.70 1xtzA1 ARG 158 HG2 -0.03 0.02 -0.42 -0.04 1.67 1.20 1xtzA1 ARG 158 HG3 -0.04 0.00 -0.08 -0.04 1.67 1.51 1xtzA1 ARG 158 HD2 0.03 0.09 -0.48 -0.04 3.22 2.82 1xtzA1 ARG 158 HD3 0.01 0.06 -0.07 -0.04 3.22 3.18 1xtzA1 GLN 159 H -1.08 -0.01 -0.15 -0.55 8.47 6.68 1xtzA1 GLN 159 HA -0.27 0.17 0.27 -0.75 4.36 3.78 1xtzA1 GLN 159 HB2 -0.42 0.05 -0.04 -0.04 2.15 1.69 1xtzA1 GLN 159 HB3 -0.46 0.04 0.03 -0.04 2.02 1.59 1xtzA1 GLN 159 HG2 -2.46 -0.14 0.05 -0.04 2.40 -0.19 1xtzA1 GLN 159 HG3 -2.95 0.02 -0.00 -0.04 2.39 -0.58 1xtzA1 GLN 159 HE21 -0.36 0.05 0.01 -0.04 6.97 6.62 1xtzA1 GLN 159 HE22 -0.54 0.02 0.00 -0.04 7.69 7.13 1xtzA1 GLY 160 H -0.01 0.02 -0.45 -0.55 8.43 7.45 1xtzA1 GLY 160 HA2 0.15 0.01 -0.04 -0.51 4.01 3.62 1xtzA1 GLY 160 HA3 0.11 0.18 0.34 -0.51 4.01 4.13 1xtzA1 VAL 161 H 0.28 0.65 0.17 -0.55 8.24 8.80 1xtzA1 VAL 161 HA 0.26 0.06 0.65 -0.75 4.13 4.34 1xtzA1 VAL 161 HB 0.33 0.04 0.16 -0.04 2.12 2.61 1xtzA1 VAL 161 HG13 0.17 0.03 -0.07 -0.04 0.97 1.06 1xtzA1 VAL 161 HG23 0.26 -0.00 0.04 -0.04 0.95 1.21 1xtzA1 PRO 162 HA 0.17 0.32 0.81 -0.51 4.44 5.23 1xtzA1 PRO 162 HB2 0.15 -0.09 0.08 -0.04 2.28 2.38 1xtzA1 PRO 162 HB3 0.16 0.08 -0.00 -0.04 2.02 2.22 1xtzA1 PRO 162 HG2 0.11 -0.23 -0.30 -0.04 2.03 1.57 1xtzA1 PRO 162 HG3 0.32 0.11 -0.21 -0.04 2.03 2.21 1xtzA1 PRO 162 HD2 0.13 0.12 0.31 -0.04 3.68 4.20 1xtzA1 PRO 162 HD3 0.26 0.25 0.24 -0.04 3.65 4.36 1xtzA1 ILE 163 H 0.14 0.59 0.33 -0.55 8.25 8.76 1xtzA1 ILE 163 HA 0.13 0.09 1.00 -0.75 4.18 4.65 1xtzA1 ILE 163 HB 0.12 -0.06 0.07 -0.04 1.89 1.99 1xtzA1 ILE 163 HG12 0.15 -0.04 -0.13 -0.04 1.49 1.43 1xtzA1 ILE 163 HG13 0.18 0.05 -0.53 -0.04 1.21 0.87 1xtzA1 ILE 163 HG23 0.09 0.02 -0.17 -0.04 0.93 0.83 1xtzA1 ILE 163 HD13 0.21 -0.00 -0.11 -0.04 0.88 0.94 1xtzA1 GLU 164 H 0.12 0.62 0.30 -0.55 8.60 9.09 1xtzA1 GLU 164 HA 0.11 0.29 0.97 -0.75 4.29 4.91 1xtzA1 GLU 164 HB2 0.13 -0.13 0.02 -0.04 2.09 2.07 1xtzA1 GLU 164 HB3 0.10 -0.05 0.15 -0.04 1.99 2.15 1xtzA1 GLU 164 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 1xtzA1 GLU 164 HG3 0.08 0.19 0.03 -0.04 2.34 2.60 1xtzA1 ILE 165 H 0.10 0.67 0.31 -0.55 8.25 8.78 1xtzA1 ILE 165 HA 0.03 0.20 1.15 -0.75 4.18 4.80 1xtzA1 ILE 165 HB 0.07 0.08 -0.11 -0.04 1.89 1.90 1xtzA1 ILE 165 HG12 0.17 -0.02 -0.27 -0.04 1.49 1.33 1xtzA1 ILE 165 HG13 0.16 -0.11 -0.21 -0.04 1.21 1.01 1xtzA1 ILE 165 HG23 0.09 -0.00 -0.41 -0.04 0.93 0.57 1xtzA1 ILE 165 HD13 0.26 0.01 -0.22 -0.04 0.88 0.88 1xtzA1 VAL 166 H -0.01 0.63 0.27 -0.55 8.24 8.58 1xtzA1 VAL 166 HA -0.09 0.14 0.56 -0.75 4.13 3.99 1xtzA1 VAL 166 HB -0.04 -0.09 0.16 -0.04 2.12 2.11 1xtzA1 VAL 166 HG13 -0.08 -0.03 0.03 -0.04 0.97 0.85 1xtzA1 VAL 166 HG23 -0.05 0.06 0.02 -0.04 0.95 0.94 1xtzA1 PRO 167 HA -0.70 0.06 0.40 -0.51 4.44 3.69 1xtzA1 PRO 167 HB2 -0.41 0.01 0.10 -0.04 2.28 1.94 1xtzA1 PRO 167 HB3 -1.56 0.05 0.10 -0.04 2.02 0.57 1xtzA1 PRO 167 HG2 -0.33 0.21 0.20 -0.04 2.03 2.07 1xtzA1 PRO 167 HG3 -0.62 -0.09 0.18 -0.04 2.03 1.47 1xtzA1 PRO 167 HD2 -0.19 0.08 0.28 -0.04 3.68 3.81 1xtzA1 PRO 167 HD3 -0.18 0.15 0.39 -0.04 3.65 3.98 1xtzA1 SER 168 H -0.12 0.16 -0.13 -0.55 8.46 7.82 1xtzA1 SER 168 HA 0.02 0.10 0.52 -0.75 4.49 4.38 1xtzA1 SER 168 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 1xtzA1 SER 168 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 1xtzA1 SER 169 H -0.01 0.46 -0.53 -0.55 8.46 7.83 1xtzA1 SER 169 HA -0.05 0.16 0.71 -0.75 4.49 4.55 1xtzA1 SER 169 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 1xtzA1 SER 169 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 1xtzA1 TYR 170 H 0.17 0.37 -0.24 -0.55 8.29 8.04 1xtzA1 TYR 170 HA 0.08 0.04 0.06 -0.75 4.56 4.00 1xtzA1 TYR 170 HB2 0.15 -0.03 0.04 -0.04 3.06 3.17 1xtzA1 TYR 170 HB3 0.30 0.09 0.08 -0.04 2.98 3.40 1xtzA1 TYR 170 HD2 0.13 0.20 -0.03 -0.04 7.15 7.41 1xtzA1 TYR 170 HE2 0.10 0.02 0.00 -0.04 6.85 6.92 1xtzA1 VAL 171 H -0.63 0.16 -0.21 -0.55 8.24 7.01 1xtzA1 VAL 171 HA -0.09 0.09 0.49 -0.75 4.13 3.87 1xtzA1 VAL 171 HB -0.24 0.01 0.07 -0.04 2.12 1.91 1xtzA1 VAL 171 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 1xtzA1 VAL 171 HG23 -0.55 0.01 0.02 -0.04 0.95 0.39 1xtzA1 ARG 172 H -0.11 0.12 -0.14 -0.55 8.46 7.78 1xtzA1 ARG 172 HA -0.04 0.04 0.39 -0.75 4.34 3.98 1xtzA1 ARG 172 HB2 -0.05 -0.01 0.11 -0.04 1.90 1.91 1xtzA1 ARG 172 HB3 -0.04 0.06 0.16 -0.04 1.80 1.95 1xtzA1 ARG 172 HG2 -0.02 0.01 -0.00 -0.04 1.67 1.61 1xtzA1 ARG 172 HG3 -0.01 0.09 -0.21 -0.04 1.67 1.50 1xtzA1 ARG 172 HD2 -0.02 -0.07 0.08 -0.04 3.22 3.17 1xtzA1 ARG 172 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.18 1xtzA1 VAL 173 H 0.01 0.66 -0.14 -0.55 8.24 8.23 1xtzA1 VAL 173 HA 0.02 0.06 0.19 -0.75 4.13 3.65 1xtzA1 VAL 173 HB 0.08 0.01 -0.05 -0.04 2.12 2.13 1xtzA1 VAL 173 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1xtzA1 VAL 173 HG23 0.03 0.04 -0.12 -0.04 0.95 0.87 1xtzA1 LYS 174 H 0.06 0.49 -0.18 -0.55 8.42 8.23 1xtzA1 LYS 174 HA 0.04 -0.03 0.42 -0.75 4.32 4.00 1xtzA1 LYS 174 HB2 0.09 -0.03 0.06 -0.04 1.87 1.95 1xtzA1 LYS 174 HB3 0.05 0.12 0.18 -0.04 1.79 2.10 1xtzA1 LYS 174 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 1xtzA1 LYS 174 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 1xtzA1 LYS 174 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 1xtzA1 LYS 174 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 1xtzA1 LYS 174 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xtzA1 LYS 174 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1xtzA1 ASN 175 H 0.00 0.67 -0.14 -0.55 8.53 8.51 1xtzA1 ASN 175 HA -0.00 0.00 0.44 -0.75 4.76 4.45 1xtzA1 ASN 175 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 1xtzA1 ASN 175 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 1xtzA1 ASN 175 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 1xtzA1 ASN 175 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 1xtzA1 ASP 176 H 0.00 0.65 -0.08 -0.55 8.40 8.42 1xtzA1 ASP 176 HA -0.02 -0.02 0.42 -0.75 4.63 4.26 1xtzA1 ASP 176 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 1xtzA1 ASP 176 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.63 1xtzA1 LEU 177 H 0.02 0.70 -0.10 -0.55 8.37 8.44 1xtzA1 LEU 177 HA 0.09 0.01 0.33 -0.75 4.35 4.03 1xtzA1 LEU 177 HB2 0.02 0.11 0.12 -0.04 1.64 1.85 1xtzA1 LEU 177 HB3 0.01 -0.07 -0.08 -0.04 1.64 1.46 1xtzA1 LEU 177 HG 0.08 0.14 -0.01 -0.04 1.64 1.81 1xtzA1 LEU 177 HD13 0.08 -0.04 -0.17 -0.04 0.93 0.77 1xtzA1 LEU 177 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.01 1xtzA1 LEU 178 H -0.01 0.57 -0.17 -0.55 8.37 8.21 1xtzA1 LEU 178 HA -0.03 0.08 0.50 -0.75 4.35 4.14 1xtzA1 LEU 178 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1xtzA1 LEU 178 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 1xtzA1 LEU 178 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1xtzA1 LEU 178 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1xtzA1 LEU 178 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1xtzA1 GLU 179 H -0.04 0.62 0.01 -0.55 8.60 8.65 1xtzA1 GLU 179 HA -0.02 0.08 0.35 -0.75 4.29 3.93 1xtzA1 GLU 179 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 1xtzA1 GLU 179 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1xtzA1 GLU 179 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 1xtzA1 GLU 179 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 1xtzA1 GLN 180 H -0.09 0.51 0.13 -0.55 8.47 8.47 1xtzA1 GLN 180 HA -0.16 0.15 0.73 -0.75 4.36 4.31 1xtzA1 GLN 180 HB2 -0.05 0.04 -0.03 -0.04 2.15 2.07 1xtzA1 GLN 180 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 1xtzA1 GLN 180 HG2 -0.05 -0.10 0.11 -0.04 2.40 2.32 1xtzA1 GLN 180 HG3 -0.03 -0.06 0.08 -0.04 2.39 2.34 1xtzA1 GLN 180 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1xtzA1 GLN 180 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1xtzA1 LEU 181 H -0.11 0.28 -0.08 -0.55 8.37 7.91 1xtzA1 LEU 181 HA -0.02 0.18 0.80 -0.75 4.35 4.56 1xtzA1 LEU 181 HB2 0.22 0.06 0.07 -0.04 1.64 1.94 1xtzA1 LEU 181 HB3 0.20 -0.07 0.06 -0.04 1.64 1.79 1xtzA1 LEU 181 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1xtzA1 LEU 181 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.70 1xtzA1 LEU 181 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.65 1xtzA1 HIS 182 H -0.26 0.10 -0.34 -0.55 8.41 7.37 1xtzA1 HIS 182 HA 0.03 0.24 0.32 -0.75 4.63 4.46 1xtzA1 HIS 182 HB2 0.09 0.08 -0.19 -0.04 3.26 3.20 1xtzA1 HIS 182 HB3 0.04 -0.07 0.08 -0.04 3.20 3.22 1xtzA1 HIS 182 HD2 0.04 -0.03 -0.21 -0.04 6.97 6.73 1xtzA1 HIS 182 HE1 0.02 -0.03 0.03 -0.04 7.75 7.71 1xtzA1 ALA 183 H -0.01 0.46 -0.05 -0.55 8.40 8.26 1xtzA1 ALA 183 HA -0.52 0.02 0.42 -0.75 4.34 3.51 1xtzA1 ALA 183 HB3 -0.47 -0.04 -0.22 -0.04 1.41 0.64 1xtzA1 GLU 184 H -0.22 0.56 0.36 -0.55 8.60 8.75 1xtzA1 GLU 184 HA -0.04 0.16 0.61 -0.75 4.29 4.26 1xtzA1 GLU 184 HB2 -0.05 -0.05 -0.00 -0.04 2.09 1.94 1xtzA1 GLU 184 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.86 1xtzA1 GLU 184 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1xtzA1 GLU 184 HG3 0.01 0.13 -0.06 -0.04 2.34 2.38 1xtzA1 LYS 185 H -0.18 0.33 0.06 -0.55 8.42 8.08 1xtzA1 LYS 185 HA -0.06 0.13 0.51 -0.75 4.32 4.15 1xtzA1 LYS 185 HB2 -0.05 0.16 -0.14 -0.04 1.87 1.80 1xtzA1 LYS 185 HB3 -0.06 -0.12 0.00 -0.04 1.79 1.57 1xtzA1 LYS 185 HG2 -0.04 -0.02 -0.16 -0.04 1.46 1.20 1xtzA1 LYS 185 HG3 -0.04 0.04 0.07 -0.04 1.46 1.49 1xtzA1 LYS 185 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.61 1xtzA1 LYS 185 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.51 1xtzA1 LYS 185 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1xtzA1 LYS 185 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 1xtzA1 VAL 186 H -0.04 0.28 0.09 -0.55 8.24 8.01 1xtzA1 VAL 186 HA -0.04 0.22 0.89 -0.75 4.13 4.44 1xtzA1 VAL 186 HB -0.02 0.01 0.05 -0.04 2.12 2.13 1xtzA1 VAL 186 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.77 1xtzA1 VAL 186 HG23 -0.10 -0.00 -0.28 -0.04 0.95 0.52 1xtzA1 ASP 187 H 0.00 0.57 0.25 -0.55 8.40 8.67 1xtzA1 ASP 187 HA 0.00 0.16 0.89 -0.75 4.63 4.93 1xtzA1 ASP 187 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 1xtzA1 ASP 187 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.65 1xtzA1 ILE 188 H -0.01 0.17 0.15 -0.55 8.25 8.01 1xtzA1 ILE 188 HA 0.00 0.17 0.89 -0.75 4.18 4.49 1xtzA1 ILE 188 HB -0.13 -0.03 0.16 -0.04 1.89 1.85 1xtzA1 ILE 188 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 1xtzA1 ILE 188 HG13 0.10 0.02 -0.02 -0.04 1.21 1.27 1xtzA1 ILE 188 HG23 -0.32 0.02 -0.03 -0.04 0.93 0.56 1xtzA1 ILE 188 HD13 0.16 0.00 -0.09 -0.04 0.88 0.91 1xtzA1 ARG 189 H -0.01 0.67 0.37 -0.55 8.46 8.94 1xtzA1 ARG 189 HA -0.03 0.01 0.43 -0.75 4.34 4.00 1xtzA1 ARG 189 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1xtzA1 ARG 189 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1xtzA1 ARG 189 HG2 -0.01 0.23 -0.08 -0.04 1.67 1.77 1xtzA1 ARG 189 HG3 0.01 -0.03 0.05 -0.04 1.67 1.67 1xtzA1 ARG 189 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.10 1xtzA1 ARG 189 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 1xtzA1 GLN 190 H -0.05 0.10 0.24 -0.55 8.47 8.22 1xtzA1 GLN 190 HA -0.13 0.19 0.72 -0.75 4.36 4.39 1xtzA1 GLN 190 HB2 -0.05 -0.06 0.08 -0.04 2.15 2.08 1xtzA1 GLN 190 HB3 -0.07 0.02 0.12 -0.04 2.02 2.04 1xtzA1 GLN 190 HG2 -0.07 0.08 0.06 -0.04 2.40 2.43 1xtzA1 GLN 190 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.30 1xtzA1 GLN 190 HE21 -0.23 -0.06 -0.14 -0.04 6.97 6.50 1xtzA1 GLN 190 HE22 -0.14 0.42 -0.17 -0.04 7.69 7.76 1xtzA1 GLY 191 H -0.07 0.73 0.21 -0.55 8.43 8.76 1xtzA1 GLY 191 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 1xtzA1 GLY 191 HA3 -0.03 0.12 0.25 -0.51 4.01 3.84 1xtzA1 GLY 192 H -0.03 0.01 -0.22 -0.55 8.43 7.65 1xtzA1 GLY 192 HA2 -0.02 0.02 0.26 -0.51 4.01 3.77 1xtzA1 GLY 192 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 1xtzA1 SER 193 H -0.01 0.11 0.16 -0.55 8.46 8.18 1xtzA1 SER 193 HA -0.01 0.10 0.37 -0.75 4.49 4.20 1xtzA1 SER 193 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 1xtzA1 SER 193 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 1xtzA1 ALA 194 H -0.00 0.10 -0.09 -0.55 8.40 7.86 1xtzA1 ALA 194 HA -0.00 0.05 0.39 -0.75 4.34 4.02 1xtzA1 ALA 194 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1xtzA1 LYS 195 H -0.01 0.29 -0.62 -0.55 8.42 7.53 1xtzA1 LYS 195 HA -0.01 0.09 0.68 -0.75 4.32 4.33 1xtzA1 LYS 195 HB2 -0.01 0.02 -0.28 -0.04 1.87 1.57 1xtzA1 LYS 195 HB3 -0.02 -0.10 -0.08 -0.04 1.79 1.55 1xtzA1 LYS 195 HG2 -0.03 0.24 -0.44 -0.04 1.46 1.19 1xtzA1 LYS 195 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.37 1xtzA1 LYS 195 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.51 1xtzA1 LYS 195 HD3 -0.03 0.02 -0.18 -0.04 1.68 1.46 1xtzA1 LYS 195 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 1xtzA1 LYS 195 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 1xtzA1 ALA 196 H -0.02 0.13 0.06 -0.55 8.40 8.02 1xtzA1 ALA 196 HA -0.03 0.03 0.54 -0.75 4.34 4.13 1xtzA1 ALA 196 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1xtzA1 GLY 197 H -0.06 0.04 0.19 -0.55 8.43 8.05 1xtzA1 GLY 197 HA2 -0.11 -0.02 0.33 -0.51 4.01 3.70 1xtzA1 GLY 197 HA3 -0.10 0.18 0.64 -0.51 4.01 4.22 1xtzA1 PRO 198 HA -0.29 0.15 0.53 -0.51 4.44 4.31 1xtzA1 PRO 198 HB2 -1.37 0.12 0.04 -0.04 2.28 1.04 1xtzA1 PRO 198 HB3 -0.86 -0.04 0.10 -0.04 2.02 1.18 1xtzA1 PRO 198 HG2 -0.50 0.06 0.05 -0.04 2.03 1.59 1xtzA1 PRO 198 HG3 -0.81 0.00 0.08 -0.04 2.03 1.26 1xtzA1 PRO 198 HD2 -0.17 0.16 0.23 -0.04 3.68 3.86 1xtzA1 PRO 198 HD3 -0.27 0.06 0.19 -0.04 3.65 3.59 1xtzA1 VAL 199 H -0.14 0.44 0.18 -0.55 8.24 8.16 1xtzA1 VAL 199 HA -0.03 0.04 0.50 -0.75 4.13 3.90 1xtzA1 VAL 199 HB -0.01 -0.06 0.06 -0.04 2.12 2.06 1xtzA1 VAL 199 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.69 1xtzA1 VAL 199 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.62 1xtzA1 VAL 200 H 0.04 0.18 0.15 -0.55 8.24 8.06 1xtzA1 VAL 200 HA 0.23 0.36 0.79 -0.75 4.13 4.76 1xtzA1 VAL 200 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 1xtzA1 VAL 200 HG13 0.10 0.03 -0.12 -0.04 0.97 0.94 1xtzA1 VAL 200 HG23 0.22 0.04 -0.13 -0.04 0.95 1.03 1xtzA1 THR 201 H 0.13 0.54 0.19 -0.55 8.28 8.59 1xtzA1 THR 201 HA 0.10 0.18 0.48 -0.75 4.39 4.40 1xtzA1 THR 201 HB 0.12 -0.06 0.21 -0.04 4.32 4.54 1xtzA1 THR 201 HG23 0.12 0.07 -0.10 -0.04 1.22 1.26 1xtzA1 ASP 202 H 0.13 0.16 0.20 -0.55 8.40 8.35 1xtzA1 ASP 202 HA 0.18 0.17 0.46 -0.75 4.63 4.69 1xtzA1 ASP 202 HB2 0.14 -0.05 0.11 -0.04 2.71 2.87 1xtzA1 ASP 202 HB3 0.20 0.06 0.10 -0.04 2.70 3.02 1xtzA1 ASN 203 H 0.09 -0.03 -0.31 -0.55 8.53 7.73 1xtzA1 ASN 203 HA 0.03 0.28 0.82 -0.75 4.76 5.14 1xtzA1 ASN 203 HB2 -0.04 -0.04 -0.00 -0.04 2.88 2.76 1xtzA1 ASN 203 HB3 -0.09 0.10 0.11 -0.04 2.79 2.87 1xtzA1 ASN 203 HD21 0.27 -0.12 -0.02 -0.04 7.03 7.11 1xtzA1 ASN 203 HD22 0.12 0.01 -0.02 -0.04 7.74 7.81 1xtzA1 ASN 204 H 0.06 0.51 -0.40 -0.55 8.53 8.16 1xtzA1 ASN 204 HA 0.05 0.09 0.25 -0.75 4.76 4.40 1xtzA1 ASN 204 HB2 -0.01 0.15 -0.04 -0.04 2.88 2.93 1xtzA1 ASN 204 HB3 -0.00 -0.02 0.16 -0.04 2.79 2.88 1xtzA1 ASN 204 HD21 0.03 0.03 -0.10 -0.04 7.03 6.95 1xtzA1 ASN 204 HD22 0.00 0.05 -0.23 -0.04 7.74 7.52 1xtzA1 ASN 205 H 0.05 -0.14 -0.18 -0.55 8.53 7.72 1xtzA1 ASN 205 HA -0.06 0.21 0.90 -0.75 4.76 5.05 1xtzA1 ASN 205 HB2 0.04 -0.19 -0.05 -0.04 2.88 2.64 1xtzA1 ASN 205 HB3 0.03 0.22 0.11 -0.04 2.79 3.10 1xtzA1 ASN 205 HD21 -0.14 0.08 -0.09 -0.04 7.03 6.83 1xtzA1 ASN 205 HD22 -0.08 -0.17 -0.13 -0.04 7.74 7.33 1xtzA1 PHE 206 H 0.05 0.44 0.26 -0.55 8.34 8.54 1xtzA1 PHE 206 HA 0.02 0.43 0.98 -0.75 4.62 5.30 1xtzA1 PHE 206 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.13 1xtzA1 PHE 206 HB3 0.00 -0.02 0.08 -0.04 3.06 3.09 1xtzA1 PHE 206 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.20 1xtzA1 PHE 206 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.23 1xtzA1 PHE 206 HZ -0.04 -0.00 0.00 -0.04 7.32 7.24 1xtzA1 ILE 207 H 0.11 0.31 0.23 -0.55 8.25 8.35 1xtzA1 ILE 207 HA 0.13 0.28 1.03 -0.75 4.18 4.88 1xtzA1 ILE 207 HB 0.07 0.01 0.13 -0.04 1.89 2.06 1xtzA1 ILE 207 HG12 0.12 0.00 -0.40 -0.04 1.49 1.17 1xtzA1 ILE 207 HG13 0.10 -0.01 -0.08 -0.04 1.21 1.18 1xtzA1 ILE 207 HG23 0.11 -0.03 -0.22 -0.04 0.93 0.75 1xtzA1 ILE 207 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 1xtzA1 ILE 208 H 0.12 0.72 0.34 -0.55 8.25 8.88 1xtzA1 ILE 208 HA 0.07 0.25 1.10 -0.75 4.18 4.85 1xtzA1 ILE 208 HB 0.11 0.00 0.06 -0.04 1.89 2.03 1xtzA1 ILE 208 HG12 0.09 0.02 -0.16 -0.04 1.49 1.40 1xtzA1 ILE 208 HG13 0.14 -0.07 -0.21 -0.04 1.21 1.03 1xtzA1 ILE 208 HG23 0.08 -0.00 -0.32 -0.04 0.93 0.64 1xtzA1 ILE 208 HD13 0.13 0.01 -0.15 -0.04 0.88 0.83 1xtzA1 ASP 209 H 0.05 0.64 0.25 -0.55 8.40 8.79 1xtzA1 ASP 209 HA 0.14 0.19 0.74 -0.75 4.63 4.95 1xtzA1 ASP 209 HB2 0.04 -0.03 0.14 -0.04 2.71 2.82 1xtzA1 ASP 209 HB3 0.09 0.26 -0.05 -0.04 2.70 2.95 1xtzA1 ALA 210 H 0.15 0.69 0.12 -0.55 8.40 8.81 1xtzA1 ALA 210 HA -0.06 0.30 1.09 -0.75 4.34 4.91 1xtzA1 ALA 210 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 1xtzA1 ASP 211 H -0.10 0.62 0.22 -0.55 8.40 8.58 1xtzA1 ASP 211 HA 0.05 -0.06 0.70 -0.75 4.63 4.57 1xtzA1 ASP 211 HB2 -0.04 0.10 -0.05 -0.04 2.71 2.69 1xtzA1 ASP 211 HB3 -0.07 -0.02 0.14 -0.04 2.70 2.71 1xtzA1 PHE 212 H 0.23 0.17 0.17 -0.55 8.34 8.36 1xtzA1 PHE 212 HA 0.04 0.18 0.94 -0.75 4.62 5.03 1xtzA1 PHE 212 HB2 0.06 -0.05 0.01 -0.04 3.15 3.14 1xtzA1 PHE 212 HB3 0.04 0.04 0.10 -0.04 3.06 3.20 1xtzA1 PHE 212 HD2 0.06 0.07 -0.06 -0.04 7.28 7.30 1xtzA1 PHE 212 HE2 0.04 0.07 -0.14 -0.04 7.38 7.31 1xtzA1 PHE 212 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1xtzA1 GLY 213 H 0.08 -0.03 -0.15 -0.55 8.43 7.79 1xtzA1 GLY 213 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 1xtzA1 GLY 213 HA3 0.07 0.12 0.53 -0.51 4.01 4.21 1xtzA1 GLU 214 H 0.05 0.09 0.11 -0.55 8.60 8.31 1xtzA1 GLU 214 HA 0.09 0.19 0.65 -0.75 4.29 4.46 1xtzA1 GLU 214 HB2 0.04 -0.01 0.08 -0.04 2.09 2.15 1xtzA1 GLU 214 HB3 0.05 -0.05 -0.14 -0.04 1.99 1.81 1xtzA1 GLU 214 HG2 0.11 -0.04 -0.39 -0.04 2.34 1.98 1xtzA1 GLU 214 HG3 0.07 0.05 -0.11 -0.04 2.34 2.32 1xtzA1 ILE 215 H 0.04 0.61 0.12 -0.55 8.25 8.46 1xtzA1 ILE 215 HA -0.03 0.19 0.50 -0.75 4.18 4.08 1xtzA1 ILE 215 HB 0.04 -0.12 0.08 -0.04 1.89 1.84 1xtzA1 ILE 215 HG12 0.08 0.09 -0.21 -0.04 1.49 1.41 1xtzA1 ILE 215 HG13 0.11 0.21 -0.27 -0.04 1.21 1.22 1xtzA1 ILE 215 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.59 1xtzA1 ILE 215 HD13 0.11 -0.05 -0.11 -0.04 0.88 0.78 1xtzA1 SER 216 H -0.15 0.26 0.13 -0.55 8.46 8.16 1xtzA1 SER 216 HA -0.41 0.12 0.64 -0.75 4.49 4.09 1xtzA1 SER 216 HB2 -0.09 0.01 0.07 -0.04 3.95 3.90 1xtzA1 SER 216 HB3 -0.28 0.05 0.03 -0.04 3.93 3.69 1xtzA1 ASP 217 H -0.05 0.12 -0.18 -0.55 8.40 7.74 1xtzA1 ASP 217 HA 0.01 0.23 0.85 -0.75 4.63 4.97 1xtzA1 ASP 217 HB2 -0.01 0.09 -0.10 -0.04 2.71 2.66 1xtzA1 ASP 217 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.82 1xtzA1 PRO 218 HA -0.01 0.09 0.50 -0.51 4.44 4.50 1xtzA1 PRO 218 HB2 0.03 0.05 -0.11 -0.04 2.28 2.21 1xtzA1 PRO 218 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1xtzA1 PRO 218 HG2 0.04 0.03 0.02 -0.04 2.03 2.07 1xtzA1 PRO 218 HG3 0.05 0.02 -0.00 -0.04 2.03 2.06 1xtzA1 PRO 218 HD2 0.03 0.23 -0.00 -0.04 3.68 3.90 1xtzA1 PRO 218 HD3 0.02 0.27 -0.46 -0.04 3.65 3.44 1xtzA1 ARG 219 H 0.02 0.16 -0.16 -0.55 8.46 7.92 1xtzA1 ARG 219 HA 0.04 0.10 0.42 -0.75 4.34 4.14 1xtzA1 ARG 219 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 1xtzA1 ARG 219 HB3 0.01 -0.02 0.03 -0.04 1.80 1.79 1xtzA1 ARG 219 HG2 0.02 0.04 -0.12 -0.04 1.67 1.56 1xtzA1 ARG 219 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 1xtzA1 ARG 219 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 1xtzA1 ARG 219 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 1xtzA1 LYS 220 H 0.00 0.09 -0.25 -0.55 8.42 7.71 1xtzA1 LYS 220 HA 0.00 0.10 0.37 -0.75 4.32 4.03 1xtzA1 LYS 220 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1xtzA1 LYS 220 HB3 -0.02 0.07 0.14 -0.04 1.79 1.95 1xtzA1 LYS 220 HG2 -0.02 0.03 -0.19 -0.04 1.46 1.23 1xtzA1 LYS 220 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1xtzA1 LYS 220 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1xtzA1 LYS 220 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1xtzA1 LYS 220 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1xtzA1 LYS 220 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xtzA1 LEU 221 H -0.04 0.45 -0.07 -0.55 8.37 8.16 1xtzA1 LEU 221 HA -0.14 0.07 0.34 -0.75 4.35 3.87 1xtzA1 LEU 221 HB2 -0.16 0.02 0.07 -0.04 1.64 1.53 1xtzA1 LEU 221 HB3 -0.10 -0.00 0.13 -0.04 1.64 1.62 1xtzA1 LEU 221 HG -0.34 -0.03 -0.19 -0.04 1.64 1.03 1xtzA1 LEU 221 HD13 -0.69 0.01 0.02 -0.04 0.93 0.23 1xtzA1 LEU 221 HD23 -0.63 -0.01 -0.06 -0.04 0.89 0.16 1xtzA1 HIS 222 H 0.06 0.69 -0.14 -0.55 8.41 8.47 1xtzA1 HIS 222 HA -0.04 -0.07 0.31 -0.75 4.63 4.07 1xtzA1 HIS 222 HB2 -0.02 -0.08 0.09 -0.04 3.26 3.21 1xtzA1 HIS 222 HB3 -0.03 0.10 0.15 -0.04 3.20 3.37 1xtzA1 HIS 222 HD2 -0.03 0.04 -0.12 -0.04 6.97 6.81 1xtzA1 HIS 222 HE1 -0.05 -0.06 0.06 -0.04 7.75 7.65 1xtzA1 ARG 223 H 0.00 0.43 -0.22 -0.55 8.46 8.13 1xtzA1 ARG 223 HA -0.24 0.02 0.37 -0.75 4.34 3.73 1xtzA1 ARG 223 HB2 -0.03 0.10 0.11 -0.04 1.90 2.05 1xtzA1 ARG 223 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.69 1xtzA1 ARG 223 HG2 0.06 -0.03 0.03 -0.04 1.67 1.69 1xtzA1 ARG 223 HG3 0.08 0.21 0.10 -0.04 1.67 2.01 1xtzA1 ARG 223 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1xtzA1 ARG 223 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1xtzA1 GLU 224 H -0.08 0.48 -0.14 -0.55 8.60 8.30 1xtzA1 GLU 224 HA -0.06 0.03 0.45 -0.75 4.29 3.96 1xtzA1 GLU 224 HB2 -0.08 0.07 0.13 -0.04 2.09 2.16 1xtzA1 GLU 224 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.84 1xtzA1 GLU 224 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1xtzA1 GLU 224 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 1xtzA1 ILE 225 H -0.12 0.53 -0.11 -0.55 8.25 8.00 1xtzA1 ILE 225 HA -0.01 0.02 0.40 -0.75 4.18 3.83 1xtzA1 ILE 225 HB -0.08 0.06 0.11 -0.04 1.89 1.93 1xtzA1 ILE 225 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.43 1xtzA1 ILE 225 HG13 -0.14 0.19 0.04 -0.04 1.21 1.26 1xtzA1 ILE 225 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 1xtzA1 ILE 225 HD13 -0.11 -0.04 -0.09 -0.04 0.88 0.60 1xtzA1 LYS 226 H -0.26 0.59 -0.12 -0.55 8.42 8.08 1xtzA1 LYS 226 HA -0.09 -0.05 0.15 -0.75 4.32 3.57 1xtzA1 LYS 226 HB2 -0.60 -0.06 0.09 -0.04 1.87 1.27 1xtzA1 LYS 226 HB3 -0.32 0.08 0.11 -0.04 1.79 1.62 1xtzA1 LYS 226 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 1xtzA1 LYS 226 HG3 -0.06 0.05 -0.10 -0.04 1.46 1.31 1xtzA1 LYS 226 HD2 -0.01 0.07 -0.10 -0.04 1.69 1.60 1xtzA1 LYS 226 HD3 0.03 -0.19 -0.00 -0.04 1.68 1.47 1xtzA1 LYS 226 HE2 0.08 0.00 0.10 -0.04 2.99 3.14 1xtzA1 LYS 226 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 1xtzA1 LEU 227 H -0.09 0.36 -0.39 -0.55 8.37 7.70 1xtzA1 LEU 227 HA -0.04 0.05 0.46 -0.75 4.35 4.07 1xtzA1 LEU 227 HB2 -0.04 0.10 0.05 -0.04 1.64 1.71 1xtzA1 LEU 227 HB3 -0.03 -0.10 0.07 -0.04 1.64 1.54 1xtzA1 LEU 227 HG -0.06 0.14 0.04 -0.04 1.64 1.72 1xtzA1 LEU 227 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.78 1xtzA1 LEU 227 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1xtzA1 LEU 228 H -0.03 0.45 -0.43 -0.55 8.37 7.81 1xtzA1 LEU 228 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 1xtzA1 LEU 228 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 1xtzA1 LEU 228 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.50 1xtzA1 LEU 228 HG -0.01 0.27 0.13 -0.04 1.64 1.99 1xtzA1 LEU 228 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1xtzA1 LEU 228 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1xtzA1 VAL 229 H -0.01 0.10 0.16 -0.55 8.24 7.94 1xtzA1 VAL 229 HA -0.02 0.11 0.61 -0.75 4.13 4.07 1xtzA1 VAL 229 HB -0.01 -0.04 0.15 -0.04 2.12 2.17 1xtzA1 VAL 229 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 1xtzA1 VAL 229 HG23 -0.02 0.02 0.08 -0.04 0.95 1.00 1xtzA1 GLY 230 H -0.02 0.26 0.14 -0.55 8.43 8.26 1xtzA1 GLY 230 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 1xtzA1 GLY 230 HA3 0.00 0.14 0.72 -0.51 4.01 4.37 1xtzA1 VAL 231 H 0.00 0.46 -0.30 -0.55 8.24 7.85 1xtzA1 VAL 231 HA 0.03 0.01 0.57 -0.75 4.13 3.99 1xtzA1 VAL 231 HB -0.00 0.29 0.06 -0.04 2.12 2.42 1xtzA1 VAL 231 HG13 0.02 -0.02 -0.40 -0.04 0.97 0.52 1xtzA1 VAL 231 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 1xtzA1 VAL 232 H 0.02 0.63 0.44 -0.55 8.24 8.78 1xtzA1 VAL 232 HA -0.03 0.15 0.73 -0.75 4.13 4.22 1xtzA1 VAL 232 HB -0.01 -0.04 -0.06 -0.04 2.12 1.97 1xtzA1 VAL 232 HG13 -0.20 -0.02 -0.16 -0.04 0.97 0.55 1xtzA1 VAL 232 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1xtzA1 GLU 233 H 0.07 0.35 0.27 -0.55 8.60 8.75 1xtzA1 GLU 233 HA 0.10 0.19 0.50 -0.75 4.29 4.33 1xtzA1 GLU 233 HB2 0.31 0.17 -0.23 -0.04 2.09 2.30 1xtzA1 GLU 233 HB3 0.27 -0.20 -0.12 -0.04 1.99 1.90 1xtzA1 GLU 233 HG2 0.12 -0.02 -0.02 -0.04 2.34 2.37 1xtzA1 GLU 233 HG3 0.06 0.11 -0.08 -0.04 2.34 2.39 1xtzA1 THR 234 H 0.15 0.24 0.16 -0.55 8.28 8.28 1xtzA1 THR 234 HA 0.13 0.16 1.02 -0.75 4.39 4.95 1xtzA1 THR 234 HB 0.15 0.01 0.14 -0.04 4.32 4.58 1xtzA1 THR 234 HG23 0.03 0.05 -0.05 -0.04 1.22 1.20 1xtzA1 GLY 235 H 0.17 0.80 0.33 -0.55 8.43 9.18 1xtzA1 GLY 235 HA2 0.34 -0.02 0.57 -0.51 4.01 4.39 1xtzA1 GLY 235 HA3 0.17 0.19 0.55 -0.51 4.01 4.42 1xtzA1 LEU 236 H 0.18 0.07 -0.47 -0.55 8.37 7.60 1xtzA1 LEU 236 HA 0.16 0.30 0.96 -0.75 4.35 5.01 1xtzA1 LEU 236 HB2 0.16 -0.00 0.12 -0.04 1.64 1.87 1xtzA1 LEU 236 HB3 0.07 0.01 -0.06 -0.04 1.64 1.62 1xtzA1 LEU 236 HG 0.12 -0.09 -0.06 -0.04 1.64 1.57 1xtzA1 LEU 236 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1xtzA1 LEU 236 HD23 0.08 0.01 -0.03 -0.04 0.89 0.90 1xtzA1 PHE 237 H 0.30 0.45 0.22 -0.55 8.34 8.76 1xtzA1 PHE 237 HA -0.12 0.20 0.70 -0.75 4.62 4.65 1xtzA1 PHE 237 HB2 0.02 -0.10 0.12 -0.04 3.15 3.15 1xtzA1 PHE 237 HB3 0.02 0.05 -0.07 -0.04 3.06 3.02 1xtzA1 PHE 237 HD2 -0.08 0.02 -0.38 -0.04 7.28 6.80 1xtzA1 PHE 237 HE2 -0.14 0.01 -0.27 -0.04 7.38 6.94 1xtzA1 PHE 237 HZ -0.09 -0.06 -0.10 -0.04 7.32 7.03 1xtzA1 ILE 238 H -0.12 0.33 0.10 -0.55 8.25 8.01 1xtzA1 ILE 238 HA 0.01 0.05 0.67 -0.75 4.18 4.15 1xtzA1 ILE 238 HB -0.16 0.10 0.07 -0.04 1.89 1.87 1xtzA1 ILE 238 HG12 -0.18 0.13 -0.38 -0.04 1.49 1.01 1xtzA1 ILE 238 HG13 -0.07 0.05 -0.14 -0.04 1.21 1.01 1xtzA1 ILE 238 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1xtzA1 ILE 238 HD13 0.02 -0.01 -0.38 -0.04 0.88 0.47 1xtzA1 ASP 239 H -0.00 0.12 0.15 -0.55 8.40 8.13 1xtzA1 ASP 239 HA -0.02 0.08 0.33 -0.75 4.63 4.26 1xtzA1 ASP 239 HB2 -0.03 0.15 -0.14 -0.04 2.71 2.64 1xtzA1 ASP 239 HB3 -0.02 0.06 0.19 -0.04 2.70 2.88 1xtzA1 ASN 240 H 0.06 -0.04 -0.15 -0.55 8.53 7.85 1xtzA1 ASN 240 HA 0.04 0.29 0.78 -0.75 4.76 5.11 1xtzA1 ASN 240 HB2 0.03 0.05 -0.32 -0.04 2.88 2.60 1xtzA1 ASN 240 HB3 0.26 -0.16 -0.14 -0.04 2.79 2.71 1xtzA1 ASN 240 HD21 -0.17 0.33 -0.33 -0.04 7.03 6.82 1xtzA1 ASN 240 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 1xtzA1 ALA 241 H 0.16 0.00 0.05 -0.55 8.40 8.06 1xtzA1 ALA 241 HA -0.04 0.11 0.45 -0.75 4.34 4.11 1xtzA1 ALA 241 HB3 -0.16 0.03 0.01 -0.04 1.41 1.25 1xtzA1 SER 242 H -0.08 0.50 0.44 -0.55 8.46 8.77 1xtzA1 SER 242 HA -0.05 0.13 0.87 -0.75 4.49 4.68 1xtzA1 SER 242 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 1xtzA1 SER 242 HB3 -0.02 0.08 0.14 -0.04 3.93 4.09 1xtzA1 LYS 243 H -0.14 0.28 0.30 -0.55 8.42 8.31 1xtzA1 LYS 243 HA -0.11 0.33 0.79 -0.75 4.32 4.57 1xtzA1 LYS 243 HB2 0.05 -0.09 -0.08 -0.04 1.87 1.71 1xtzA1 LYS 243 HB3 -0.20 0.03 0.04 -0.04 1.79 1.62 1xtzA1 LYS 243 HG2 -0.02 0.14 -0.15 -0.04 1.46 1.39 1xtzA1 LYS 243 HG3 0.01 -0.08 -0.29 -0.04 1.46 1.06 1xtzA1 LYS 243 HD2 0.23 -0.01 -0.12 -0.04 1.69 1.75 1xtzA1 LYS 243 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.53 1xtzA1 LYS 243 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 1xtzA1 LYS 243 HE3 0.07 -0.00 -0.08 -0.04 2.99 2.93 1xtzA1 ALA 244 H -0.24 0.61 0.30 -0.55 8.40 8.53 1xtzA1 ALA 244 HA -0.26 0.21 0.84 -0.75 4.34 4.37 1xtzA1 ALA 244 HB3 -0.40 -0.02 -0.09 -0.04 1.41 0.86 1xtzA1 TYR 245 H -0.12 0.74 0.32 -0.55 8.29 8.68 1xtzA1 TYR 245 HA -0.21 0.31 1.02 -0.75 4.56 4.92 1xtzA1 TYR 245 HB2 -0.12 -0.06 0.15 -0.04 3.06 2.99 1xtzA1 TYR 245 HB3 -0.07 -0.01 0.01 -0.04 2.98 2.86 1xtzA1 TYR 245 HD2 -0.05 0.03 -0.14 -0.04 7.15 6.94 1xtzA1 TYR 245 HE2 0.02 0.02 -0.19 -0.04 6.85 6.66 1xtzA1 PHE 246 H 0.09 0.86 0.31 -0.55 8.34 9.04 1xtzA1 PHE 246 HA 0.03 0.31 0.93 -0.75 4.62 5.13 1xtzA1 PHE 246 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.11 1xtzA1 PHE 246 HB3 0.00 -0.11 -0.31 -0.04 3.06 2.61 1xtzA1 PHE 246 HD2 -0.04 0.06 -0.38 -0.04 7.28 6.88 1xtzA1 PHE 246 HE2 -0.06 -0.01 -0.31 -0.04 7.38 6.95 1xtzA1 PHE 246 HZ -0.06 0.01 -0.24 -0.04 7.32 6.98 1xtzA1 GLY 247 H 0.11 0.60 0.36 -0.55 8.43 8.97 1xtzA1 GLY 247 HA2 0.06 0.23 0.72 -0.51 4.01 4.52 1xtzA1 GLY 247 HA3 0.03 0.18 0.31 -0.51 4.01 4.02 1xtzA1 ASN 248 H 0.04 0.87 0.29 -0.55 8.53 9.18 1xtzA1 ASN 248 HA 0.02 0.05 0.85 -0.75 4.76 4.93 1xtzA1 ASN 248 HB2 0.02 0.06 -0.01 -0.04 2.88 2.92 1xtzA1 ASN 248 HB3 0.01 -0.11 0.07 -0.04 2.79 2.72 1xtzA1 ASN 248 HD21 0.09 0.04 -0.19 -0.04 7.03 6.93 1xtzA1 ASN 248 HD22 0.05 -0.05 -0.28 -0.04 7.74 7.43 1xtzA1 SER 249 H 0.00 0.18 0.14 -0.55 8.46 8.24 1xtzA1 SER 249 HA -0.02 -0.00 0.46 -0.75 4.49 4.17 1xtzA1 SER 249 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1xtzA1 SER 249 HB3 -0.01 0.00 0.16 -0.04 3.93 4.04 1xtzA1 ASP 250 H -0.01 0.04 -0.16 -0.55 8.40 7.73 1xtzA1 ASP 250 HA -0.01 0.14 0.31 -0.75 4.63 4.31 1xtzA1 ASP 250 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1xtzA1 ASP 250 HB3 -0.01 0.07 0.11 -0.04 2.70 2.82 1xtzA1 GLY 251 H -0.02 0.29 -1.16 -0.55 8.43 6.99 1xtzA1 GLY 251 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 1xtzA1 GLY 251 HA3 -0.02 0.09 0.42 -0.51 4.01 3.98 1xtzA1 SER 252 H -0.00 0.00 -0.74 -0.55 8.46 7.18 1xtzA1 SER 252 HA 0.02 0.16 0.47 -0.75 4.49 4.39 1xtzA1 SER 252 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 1xtzA1 SER 252 HB3 -0.02 0.07 0.03 -0.04 3.93 3.97 1xtzA1 VAL 253 H 0.09 0.30 0.15 -0.55 8.24 8.23 1xtzA1 VAL 253 HA 0.11 0.21 0.97 -0.75 4.13 4.66 1xtzA1 VAL 253 HB 0.12 0.03 0.05 -0.04 2.12 2.28 1xtzA1 VAL 253 HG13 0.20 -0.02 -0.24 -0.04 0.97 0.87 1xtzA1 VAL 253 HG23 0.06 0.04 -0.39 -0.04 0.95 0.62 1xtzA1 GLU 254 H 0.16 0.51 0.29 -0.55 8.60 9.02 1xtzA1 GLU 254 HA 0.06 0.24 1.05 -0.75 4.29 4.88 1xtzA1 GLU 254 HB2 0.14 -0.05 0.03 -0.04 2.09 2.17 1xtzA1 GLU 254 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1xtzA1 GLU 254 HG2 0.38 0.04 -0.16 -0.04 2.34 2.56 1xtzA1 GLU 254 HG3 0.18 -0.10 -0.21 -0.04 2.34 2.17 1xtzA1 VAL 255 H -0.23 0.77 0.41 -0.55 8.24 8.65 1xtzA1 VAL 255 HA -0.35 0.31 1.15 -0.75 4.13 4.48 1xtzA1 VAL 255 HB -1.01 -0.08 0.06 -0.04 2.12 1.05 1xtzA1 VAL 255 HG13 -0.70 0.01 -0.18 -0.04 0.97 0.07 1xtzA1 VAL 255 HG23 -0.30 0.00 -0.23 -0.04 0.95 0.38 1xtzA1 THR 256 H -0.14 0.61 0.33 -0.55 8.28 8.53 1xtzA1 THR 256 HA 0.01 0.23 1.04 -0.75 4.39 4.91 1xtzA1 THR 256 HB 0.12 -0.12 0.06 -0.04 4.32 4.35 1xtzA1 THR 256 HG23 0.03 0.03 -0.15 -0.04 1.22 1.10 1xtzA1 GLU 257 H 0.04 0.84 0.30 -0.55 8.60 9.22 1xtzA1 GLU 257 HA -0.05 0.23 0.99 -0.75 4.29 4.70 1xtzA1 GLU 257 HB2 0.13 0.07 0.04 -0.04 2.09 2.30 1xtzA1 GLU 257 HB3 0.05 -0.04 0.19 -0.04 1.99 2.15 1xtzA1 GLU 257 HG2 -0.05 -0.05 -0.49 -0.04 2.34 1.71 1xtzA1 GLU 257 HG3 0.12 0.02 -0.21 -0.04 2.34 2.24 1xtzA1 LYS 258 H -0.05 0.20 0.20 -0.55 8.42 8.22 1xtzA1 LYS 258 HA -0.23 0.04 0.47 -0.75 4.32 3.84 1xtzA1 LYS 258 HB2 -0.26 -0.00 0.09 -0.04 1.87 1.66 1xtzA1 LYS 258 HB3 -0.66 -0.05 0.14 -0.04 1.79 1.17 1xtzA1 LYS 258 HG2 -0.16 0.04 0.09 -0.04 1.46 1.39 1xtzA1 LYS 258 HG3 -0.10 0.16 0.21 -0.04 1.46 1.68 1xtzA1 LYS 258 HD2 -0.04 0.04 0.11 -0.04 1.69 1.75 1xtzA1 LYS 258 HD3 -0.03 -0.04 0.08 -0.04 1.68 1.65 1xtzA1 LYS 258 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.80 1xtzA1 LYS 258 HE3 -0.11 0.02 0.03 -0.04 2.99 2.89 1xtzA1 HIS 259 H -0.48 0.13 0.20 -0.55 8.41 7.72 1xtzA1 HIS 259 HA -0.33 0.01 0.36 -0.75 4.63 3.92 1xtzA1 HIS 259 HB2 -0.43 0.14 0.14 -0.04 3.26 3.07 1xtzA1 HIS 259 HB3 -0.20 -0.01 0.17 -0.04 3.20 3.12 1xtzA1 HIS 259 HD2 0.08 0.08 -0.18 -0.04 6.97 6.90 1xtzA1 HIS 259 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 1xtzA1 HIS 260 H -0.30 0.14 -0.07 -0.55 8.41 7.64 1xtzA1 HIS 260 HA -0.04 0.13 0.32 -0.75 4.63 4.29 1xtzA1 HIS 260 HB2 -0.08 0.21 -0.02 -0.04 3.26 3.34 1xtzA1 HIS 260 HB3 -0.00 -0.04 0.19 -0.04 3.20 3.30 1xtzA1 HIS 260 HD2 -0.05 0.15 0.02 -0.04 6.97 7.04 1xtzA1 HIS 260 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1xtzA1 HIS 261 H -0.09 0.29 -0.62 -0.55 8.41 7.45 1xtzA1 HIS 261 HA 0.13 0.08 0.78 -0.75 4.63 4.87 1xtzA1 HIS 261 HB2 0.10 0.03 0.03 -0.04 3.26 3.38 1xtzA1 HIS 261 HB3 0.08 -0.05 -0.02 -0.04 3.20 3.17 1xtzA1 HIS 261 HD2 0.07 -0.01 -0.06 -0.04 6.97 6.93 1xtzA1 HIS 261 HE1 0.02 -0.08 0.02 -0.04 7.75 7.66 1xtzA1 HIS 262 H -0.05 0.26 0.26 -0.55 8.41 8.34 1xtzA1 HIS 262 HA -0.07 0.30 1.04 -0.75 4.63 5.15 1xtzA1 HIS 262 HB2 -0.08 -0.02 0.04 -0.04 3.26 3.16 1xtzA1 HIS 262 HB3 -0.02 0.00 -0.09 -0.04 3.20 3.05 1xtzA1 HIS 262 HD2 -0.08 -0.05 -0.10 -0.04 6.97 6.70 1xtzA1 HIS 262 HE1 0.02 0.01 0.09 -0.04 7.75 7.82 1xtzA1 HIS 263 H -0.34 0.61 0.40 -0.55 8.41 8.52 1xtzA1 HIS 263 HA -0.23 0.11 0.60 -0.75 4.63 4.35 1xtzA1 HIS 263 HB2 -0.05 -0.09 0.13 -0.04 3.26 3.21 1xtzA1 HIS 263 HB3 -0.09 0.14 -0.07 -0.04 3.20 3.14 1xtzA1 HIS 263 HD2 -0.02 0.02 -0.31 -0.04 6.97 6.61 1xtzA1 HIS 263 HE1 -0.01 0.03 -0.11 -0.04 7.75 7.61 1xtzA1 HIS 264 H 0.03 0.18 0.09 -0.55 8.41 8.17 1xtzA1 HIS 264 HA 0.05 0.22 0.84 -0.75 4.63 4.98 1xtzA1 HIS 264 HB2 0.07 0.01 0.12 -0.04 3.26 3.43 1xtzA1 HIS 264 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 1xtzA1 HIS 264 HD2 0.04 0.03 0.03 -0.04 6.97 7.02 1xtzA1 HIS 264 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65