============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 12 1.040 3.624 82.246 83.977 -99.200 -91.000 TRP6 12 1.020 3.048 80.332 82.720 -99.200 -91.000 TRP 14 1.040 3.197 77.645 88.848 -99.200 -91.000 TRP6 14 1.020 1.219 77.123 87.688 -99.200 -91.000 HIS 21 0.900 19.456 90.294 106.643 -99.200 -91.000 TYR 24 0.840 18.707 94.296 97.274 -99.200 -91.000 TRP 25 1.040 14.919 90.528 103.875 -99.200 -91.000 TRP6 25 1.020 15.762 88.436 104.587 -99.200 -91.000 HIS 27 0.900 15.045 86.107 92.197 -99.200 -91.000 PHE 28 1.000 18.697 82.410 97.302 -99.200 -91.000 HIS 35 0.900 0.799 71.156 101.322 -99.200 -91.000 TRP 38 1.040 5.457 70.949 102.676 -99.200 -91.000 TRP6 38 1.020 7.576 70.316 103.484 -99.200 -91.000 HIS 44 0.900 21.539 75.351 91.305 -99.200 -91.000 HIS 64 0.900 6.230 95.130 87.632 -99.200 -91.000 TYR 66 0.840 14.224 92.990 94.571 -99.200 -91.000 TYR 67 0.840 4.643 98.246 93.825 -99.200 -91.000 HIS 80 0.900 17.792 62.984 96.711 -99.200 -91.000 PHE 83 1.000 23.133 69.858 94.962 -99.200 -91.000 TYR 84 0.840 29.036 65.523 95.364 -99.200 -91.000 HIS 106 0.900 -3.134 88.334 91.255 -99.200 -91.000 HIS 108 0.900 -3.777 78.286 91.465 -99.200 -91.000 PHE 119 1.000 6.155 66.438 81.899 -99.200 -91.000 TRP 126 1.040 4.355 78.261 77.758 -99.200 -91.000 TRP6 126 1.020 4.577 80.346 76.678 -99.200 -91.000 TRP 130 1.040 10.691 88.189 88.933 -99.200 -91.000 TRP6 130 1.020 9.652 86.562 90.292 -99.200 -91.000 PHE 143 1.000 14.892 94.803 89.426 -99.200 -91.000 HIS 156 0.900 18.054 59.731 71.869 -99.200 -91.000 TYR 162 0.840 24.803 70.443 77.492 -99.200 -91.000 HIS 163 0.900 28.885 63.414 74.885 -99.200 -91.000 TYR 167 0.840 39.567 68.859 74.357 -99.200 -91.000 TRP 206 1.040 -0.917 75.719 82.608 -99.200 -91.000 TRP6 206 1.020 0.646 75.981 80.866 -99.200 -91.000 TRP 214 1.040 23.271 70.857 84.923 -99.200 -91.000 TRP6 214 1.020 25.003 70.396 83.401 -99.200 -91.000 TYR 227 0.840 14.665 73.372 82.388 -99.200 -91.000 TYR 232 0.840 15.742 59.692 88.960 -99.200 -91.000 TYR 233 0.840 15.494 63.310 92.043 -99.200 -91.000 TRP 236 1.040 13.893 63.339 98.813 -99.200 -91.000 TRP6 236 1.020 13.758 65.661 98.423 -99.200 -91.000 HIS 238 0.900 4.040 62.056 95.688 -99.200 -91.000 HIS 239 0.900 10.178 60.585 103.884 -99.200 -91.000 TYR 240 0.840 11.377 64.852 103.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2za5A1 ILE 16 HA -0.00 -0.18 0.09 -0.75 4.18 3.33 2za5A1 ILE 16 HB -0.03 0.03 -0.17 -0.04 1.89 1.69 2za5A1 ILE 16 HG12 -0.08 -0.08 -0.24 -0.04 1.49 1.06 2za5A1 ILE 16 HG13 -0.12 0.07 -0.32 -0.04 1.21 0.80 2za5A1 ILE 16 HG23 -0.02 0.01 -0.53 -0.04 0.93 0.35 2za5A1 ILE 16 HD13 -0.05 -0.04 -0.34 -0.04 0.88 0.40 2za5A1 VAL 17 H -0.00 0.44 0.02 -0.55 8.24 8.14 2za5A1 VAL 17 HA 0.01 0.33 0.80 -0.75 4.13 4.51 2za5A1 VAL 17 HB -0.00 -0.19 -0.14 -0.04 2.12 1.74 2za5A1 VAL 17 HG13 -0.00 0.05 -0.23 -0.04 0.97 0.75 2za5A1 VAL 17 HG23 0.01 -0.01 -0.57 -0.04 0.95 0.34 2za5A1 GLY 18 H 0.01 0.14 0.18 -0.55 8.43 8.21 2za5A1 GLY 18 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 2za5A1 GLY 18 HA3 -0.01 0.17 0.78 -0.51 4.01 4.45 2za5A1 GLY 19 H 0.01 -0.03 0.20 -0.55 8.43 8.06 2za5A1 GLY 19 HA2 0.06 -0.14 0.45 -0.51 4.01 3.87 2za5A1 GLY 19 HA3 0.05 0.24 0.47 -0.51 4.01 4.25 2za5A1 GLN 20 H 0.09 0.54 0.38 -0.55 8.47 8.94 2za5A1 GLN 20 HA 0.04 0.19 0.87 -0.75 4.36 4.70 2za5A1 GLN 20 HB2 0.09 -0.07 -0.07 -0.04 2.15 2.07 2za5A1 GLN 20 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 2za5A1 GLN 20 HG2 0.04 0.07 0.03 -0.04 2.40 2.50 2za5A1 GLN 20 HG3 0.06 -0.04 -0.47 -0.04 2.39 1.89 2za5A1 GLN 20 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.90 2za5A1 GLN 20 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 2za5A1 GLU 21 H 0.02 0.06 0.15 -0.55 8.60 8.28 2za5A1 GLU 21 HA -0.02 0.25 0.56 -0.75 4.29 4.33 2za5A1 GLU 21 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 2za5A1 GLU 21 HB3 0.01 -0.12 0.13 -0.04 1.99 1.97 2za5A1 GLU 21 HG2 -0.03 -0.03 -0.25 -0.04 2.34 1.99 2za5A1 GLU 21 HG3 -0.06 0.17 0.07 -0.04 2.34 2.48 2za5A1 ALA 22 H -0.06 0.75 0.31 -0.55 8.40 8.85 2za5A1 ALA 22 HA 0.04 0.02 0.47 -0.75 4.34 4.11 2za5A1 ALA 22 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 2za5A1 PRO 23 HA -0.11 0.09 0.60 -0.51 4.44 4.50 2za5A1 PRO 23 HB2 -0.27 -0.13 0.02 -0.04 2.28 1.86 2za5A1 PRO 23 HB3 -0.15 0.01 0.12 -0.04 2.02 1.96 2za5A1 PRO 23 HG2 -0.24 0.00 0.06 -0.04 2.03 1.81 2za5A1 PRO 23 HG3 -0.12 0.08 0.06 -0.04 2.03 2.01 2za5A1 PRO 23 HD2 -0.27 0.04 0.18 -0.04 3.68 3.60 2za5A1 PRO 23 HD3 -0.08 0.25 0.19 -0.04 3.65 3.98 2za5A1 ARG 24 H -0.11 0.10 0.14 -0.55 8.46 8.04 2za5A1 ARG 24 HA -0.19 0.17 0.24 -0.75 4.34 3.81 2za5A1 ARG 24 HB2 -0.04 -0.05 0.04 -0.04 1.90 1.81 2za5A1 ARG 24 HB3 -0.06 0.03 0.05 -0.04 1.80 1.78 2za5A1 ARG 24 HG2 -0.06 0.08 0.05 -0.04 1.67 1.69 2za5A1 ARG 24 HG3 -0.04 -0.04 0.09 -0.04 1.67 1.65 2za5A1 ARG 24 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2za5A1 ARG 24 HD3 0.03 -0.00 0.02 -0.04 3.22 3.23 2za5A1 SER 25 H -0.20 -0.06 -0.30 -0.55 8.46 7.35 2za5A1 SER 25 HA -0.22 0.14 0.51 -0.75 4.49 4.16 2za5A1 SER 25 HB2 -0.18 0.02 -0.01 -0.04 3.95 3.75 2za5A1 SER 25 HB3 -0.11 -0.04 0.04 -0.04 3.93 3.77 2za5A1 LYS 26 H -0.51 0.24 -0.33 -0.55 8.42 7.27 2za5A1 LYS 26 HA -0.91 0.05 0.27 -0.75 4.32 2.97 2za5A1 LYS 26 HB2 -1.15 0.12 0.03 -0.04 1.87 0.82 2za5A1 LYS 26 HB3 -2.79 -0.04 0.00 -0.04 1.79 -1.08 2za5A1 LYS 26 HG2 -0.84 0.00 -0.07 -0.04 1.46 0.52 2za5A1 LYS 26 HG3 -0.58 -0.11 -0.05 -0.04 1.46 0.67 2za5A1 LYS 26 HD2 -0.71 0.05 0.00 -0.04 1.69 0.99 2za5A1 LYS 26 HD3 -1.04 -0.01 -0.03 -0.04 1.68 0.56 2za5A1 LYS 26 HE2 -0.32 -0.04 -0.00 -0.04 2.99 2.59 2za5A1 LYS 26 HE3 -0.33 0.01 -0.02 -0.04 2.99 2.61 2za5A1 TRP 27 H -1.42 0.04 0.12 -0.55 7.97 6.16 2za5A1 TRP 27 HA -1.89 -0.05 0.34 -0.75 4.62 2.27 2za5A1 TRP 27 HB2 -0.55 0.18 0.16 -0.04 3.23 2.98 2za5A1 TRP 27 HB3 -0.60 -0.06 0.12 -0.04 3.23 2.65 2za5A1 TRP 27 HD1 -0.38 0.12 -0.22 -0.04 7.22 6.71 2za5A1 TRP 27 HE1 -0.32 0.01 -0.12 -0.04 10.20 9.73 2za5A1 TRP 27 HE3 -0.45 0.00 0.01 -0.04 7.59 7.11 2za5A1 TRP 27 HZ2 -0.82 -0.01 -0.10 -0.04 7.44 6.48 2za5A1 TRP 27 HZ3 -1.50 -0.01 -0.07 -0.04 7.13 5.50 2za5A1 TRP 27 HH2 -1.30 -0.02 -0.09 -0.04 7.19 5.74 2za5A1 PRO 28 HA -0.39 0.28 0.27 -0.51 4.44 4.08 2za5A1 PRO 28 HB2 -0.57 -0.31 -0.24 -0.04 2.28 1.12 2za5A1 PRO 28 HB3 -0.44 0.16 -0.25 -0.04 2.02 1.45 2za5A1 PRO 28 HG2 -0.81 0.07 -0.10 -0.04 2.03 1.15 2za5A1 PRO 28 HG3 -0.74 0.05 -0.07 -0.04 2.03 1.23 2za5A1 PRO 28 HD2 -1.66 -0.08 0.15 -0.04 3.68 2.05 2za5A1 PRO 28 HD3 -0.78 0.30 -0.00 -0.04 3.65 3.13 2za5A1 TRP 29 H -1.35 -0.06 -0.55 -0.55 7.97 5.46 2za5A1 TRP 29 HA -0.01 0.17 0.69 -0.75 4.62 4.71 2za5A1 TRP 29 HB2 0.04 -0.14 0.15 -0.04 3.23 3.25 2za5A1 TRP 29 HB3 0.01 0.20 0.03 -0.04 3.23 3.44 2za5A1 TRP 29 HD1 0.00 0.05 -0.24 -0.04 7.22 6.99 2za5A1 TRP 29 HE1 -0.03 0.02 -0.05 -0.04 10.20 10.10 2za5A1 TRP 29 HE3 -0.01 0.24 -0.32 -0.04 7.59 7.45 2za5A1 TRP 29 HZ2 0.05 -0.01 -0.05 -0.04 7.44 7.40 2za5A1 TRP 29 HZ3 0.14 0.04 0.00 -0.04 7.13 7.27 2za5A1 TRP 29 HH2 -0.26 -0.03 0.00 -0.04 7.19 6.85 2za5A1 GLN 30 H -0.27 0.37 -0.08 -0.55 8.47 7.94 2za5A1 GLN 30 HA 0.19 0.12 0.66 -0.75 4.36 4.57 2za5A1 GLN 30 HB2 -0.11 -0.09 0.17 -0.04 2.15 2.08 2za5A1 GLN 30 HB3 -0.10 0.11 0.17 -0.04 2.02 2.17 2za5A1 GLN 30 HG2 -0.52 -0.03 -0.06 -0.04 2.40 1.75 2za5A1 GLN 30 HG3 0.14 0.06 -0.30 -0.04 2.39 2.25 2za5A1 GLN 30 HE21 0.03 -0.08 0.20 -0.04 6.97 7.08 2za5A1 GLN 30 HE22 0.24 0.28 0.17 -0.04 7.69 8.34 2za5A1 VAL 31 H 0.17 0.55 0.33 -0.55 8.24 8.74 2za5A1 VAL 31 HA 0.18 0.22 0.79 -0.75 4.13 4.57 2za5A1 VAL 31 HB 0.06 0.09 -0.05 -0.04 2.12 2.19 2za5A1 VAL 31 HG13 0.11 0.01 -0.28 -0.04 0.97 0.78 2za5A1 VAL 31 HG23 0.07 -0.05 -0.41 -0.04 0.95 0.51 2za5A1 SER 32 H 0.04 0.74 0.28 -0.55 8.46 8.97 2za5A1 SER 32 HA 0.16 0.24 1.03 -0.75 4.49 5.16 2za5A1 SER 32 HB2 -0.37 0.02 -0.02 -0.04 3.95 3.54 2za5A1 SER 32 HB3 -0.31 0.00 0.04 -0.04 3.93 3.63 2za5A1 LEU 33 H -0.33 0.76 0.36 -0.55 8.37 8.61 2za5A1 LEU 33 HA -0.17 0.21 0.89 -0.75 4.35 4.52 2za5A1 LEU 33 HB2 -0.84 -0.00 0.17 -0.04 1.64 0.93 2za5A1 LEU 33 HB3 -1.05 0.01 -0.04 -0.04 1.64 0.52 2za5A1 LEU 33 HG -0.12 0.01 -0.10 -0.04 1.64 1.39 2za5A1 LEU 33 HD13 -0.09 0.02 -0.45 -0.04 0.93 0.37 2za5A1 LEU 33 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.55 2za5A1 ARG 34 H 0.04 0.59 0.34 -0.55 8.46 8.88 2za5A1 ARG 34 HA 0.21 0.38 0.83 -0.75 4.34 5.01 2za5A1 ARG 34 HB2 0.19 -0.09 -0.13 -0.04 1.90 1.83 2za5A1 ARG 34 HB3 0.46 -0.03 -0.40 -0.04 1.80 1.79 2za5A1 ARG 34 HG2 -0.02 0.03 -0.38 -0.04 1.67 1.26 2za5A1 ARG 34 HG3 0.06 -0.07 -0.25 -0.04 1.67 1.37 2za5A1 ARG 34 HD2 0.22 0.19 -0.46 -0.04 3.22 3.14 2za5A1 ARG 34 HD3 0.01 0.10 -0.60 -0.04 3.22 2.69 2za5A1 VAL 35 H 0.33 0.60 0.21 -0.55 8.24 8.83 2za5A1 VAL 35 HA 0.33 0.37 1.08 -0.75 4.13 5.16 2za5A1 VAL 35 HB -0.20 -0.01 -0.02 -0.04 2.12 1.85 2za5A1 VAL 35 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.93 2za5A1 VAL 35 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 2za5A1 HIS 36 H 0.01 0.49 0.25 -0.55 8.41 8.62 2za5A1 HIS 36 HA -1.79 -0.03 0.32 -0.75 4.63 2.37 2za5A1 HIS 36 HB2 -1.16 0.06 0.05 -0.04 3.26 2.18 2za5A1 HIS 36 HB3 -0.37 -0.06 0.19 -0.04 3.20 2.93 2za5A1 HIS 36 HD2 -0.19 -0.06 -0.09 -0.04 6.97 6.59 2za5A1 HIS 36 HE1 -0.24 -0.02 -0.06 -0.04 7.75 7.39 2za5A1 GLY 37 H -0.91 0.18 0.03 -0.55 8.43 7.19 2za5A1 GLY 37 HA2 -0.62 0.06 0.38 -0.51 4.01 3.33 2za5A1 GLY 37 HA3 -0.45 0.05 0.48 -0.51 4.01 3.59 2za5A1 PRO 38 HA -0.12 0.06 0.51 -0.51 4.44 4.37 2za5A1 PRO 38 HB2 0.10 0.03 -0.02 -0.04 2.28 2.34 2za5A1 PRO 38 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2za5A1 PRO 38 HG2 -0.07 0.04 0.08 -0.04 2.03 2.05 2za5A1 PRO 38 HG3 -0.10 0.02 0.09 -0.04 2.03 2.01 2za5A1 PRO 38 HD2 -0.28 0.14 0.23 -0.04 3.68 3.73 2za5A1 PRO 38 HD3 -0.24 0.12 0.21 -0.04 3.65 3.71 2za5A1 TYR 39 H -0.36 0.26 -0.14 -0.55 8.29 7.50 2za5A1 TYR 39 HA -0.12 0.14 0.23 -0.75 4.56 4.05 2za5A1 TYR 39 HB2 -0.06 -0.02 0.06 -0.04 3.06 2.99 2za5A1 TYR 39 HB3 -0.10 0.12 -0.01 -0.04 2.98 2.95 2za5A1 TYR 39 HD2 -0.19 0.00 -0.32 -0.04 7.15 6.60 2za5A1 TYR 39 HE2 -0.34 -0.01 -0.09 -0.04 6.85 6.37 2za5A1 TRP 40 H 0.36 0.15 0.00 -0.55 7.97 7.93 2za5A1 TRP 40 HA 0.00 0.24 0.54 -0.75 4.62 4.64 2za5A1 TRP 40 HB2 0.12 -0.03 0.09 -0.04 3.23 3.37 2za5A1 TRP 40 HB3 0.09 0.01 -0.09 -0.04 3.23 3.20 2za5A1 TRP 40 HD1 0.09 -0.01 -0.05 -0.04 7.22 7.21 2za5A1 TRP 40 HE1 0.07 0.00 -0.08 -0.04 10.20 10.14 2za5A1 TRP 40 HE3 0.08 -0.02 -0.71 -0.04 7.59 6.90 2za5A1 TRP 40 HZ2 -0.15 -0.00 -0.08 -0.04 7.44 7.16 2za5A1 TRP 40 HZ3 0.08 0.20 -0.62 -0.04 7.13 6.74 2za5A1 TRP 40 HH2 -0.04 0.27 -0.15 -0.04 7.19 7.23 2za5A1 MET 41 H -0.20 0.54 0.26 -0.55 8.47 8.51 2za5A1 MET 41 HA 0.15 0.00 0.23 -0.75 4.52 4.15 2za5A1 MET 41 HB2 -0.98 -0.03 0.02 -0.04 2.15 1.12 2za5A1 MET 41 HB3 -0.20 0.01 0.07 -0.04 2.03 1.87 2za5A1 MET 41 HG2 0.08 0.28 -0.16 -0.04 2.63 2.79 2za5A1 MET 41 HG3 0.04 -0.06 0.00 -0.04 2.56 2.50 2za5A1 MET 41 HE3 -0.08 0.00 -0.06 -0.04 2.10 1.93 2za5A1 HIS 42 H 0.46 0.08 0.16 -0.55 8.41 8.56 2za5A1 HIS 42 HA -0.00 0.30 0.63 -0.75 4.63 4.80 2za5A1 HIS 42 HB2 -0.30 -0.04 0.08 -0.04 3.26 2.97 2za5A1 HIS 42 HB3 -0.04 -0.03 0.15 -0.04 3.20 3.23 2za5A1 HIS 42 HD2 0.07 -0.05 -0.31 -0.04 6.97 6.63 2za5A1 HIS 42 HE1 0.27 -0.01 -0.13 -0.04 7.75 7.83 2za5A1 PHE 43 H -0.57 0.52 0.40 -0.55 8.34 8.14 2za5A1 PHE 43 HA -0.07 0.15 0.86 -0.75 4.62 4.81 2za5A1 PHE 43 HB2 -0.04 -0.06 0.10 -0.04 3.15 3.11 2za5A1 PHE 43 HB3 -0.05 0.02 -0.11 -0.04 3.06 2.88 2za5A1 PHE 43 HD2 -0.04 -0.02 -0.19 -0.04 7.28 6.99 2za5A1 PHE 43 HE2 -0.01 0.07 -0.27 -0.04 7.38 7.14 2za5A1 PHE 43 HZ -0.01 -0.03 -0.15 -0.04 7.32 7.09 2za5A1 CYS 44 H -1.09 0.18 0.33 -0.55 8.50 7.38 2za5A1 CYS 44 HA -0.15 0.11 0.72 -0.75 4.58 4.51 2za5A1 CYS 44 HB2 -0.67 -0.09 -0.04 -0.04 2.97 2.13 2za5A1 CYS 44 HB3 -0.22 0.19 0.08 -0.04 2.97 2.99 2za5A1 GLY 45 H -0.00 0.65 0.14 -0.55 8.43 8.67 2za5A1 GLY 45 HA2 0.17 0.21 0.97 -0.51 4.01 4.85 2za5A1 GLY 45 HA3 0.11 -0.01 0.40 -0.51 4.01 4.00 2za5A1 GLY 46 H 0.11 0.40 0.34 -0.55 8.43 8.73 2za5A1 GLY 46 HA2 0.05 0.36 0.49 -0.51 4.01 4.40 2za5A1 GLY 46 HA3 0.05 -0.03 0.27 -0.51 4.01 3.78 2za5A1 SER 47 H 0.10 0.55 0.34 -0.55 8.46 8.89 2za5A1 SER 47 HA 0.22 0.38 0.88 -0.75 4.49 5.22 2za5A1 SER 47 HB2 0.10 -0.01 -0.03 -0.04 3.95 3.97 2za5A1 SER 47 HB3 0.13 -0.00 -0.10 -0.04 3.93 3.92 2za5A1 LEU 48 H 0.25 0.66 0.28 -0.55 8.37 9.01 2za5A1 LEU 48 HA 0.17 0.18 0.82 -0.75 4.35 4.76 2za5A1 LEU 48 HB2 0.16 0.08 0.07 -0.04 1.64 1.91 2za5A1 LEU 48 HB3 0.22 -0.01 0.04 -0.04 1.64 1.85 2za5A1 LEU 48 HG 0.15 -0.10 -0.26 -0.04 1.64 1.40 2za5A1 LEU 48 HD13 0.10 0.04 -0.11 -0.04 0.93 0.93 2za5A1 LEU 48 HD23 0.11 -0.03 -0.20 -0.04 0.89 0.73 2za5A1 ILE 49 H 0.20 0.53 0.39 -0.55 8.25 8.82 2za5A1 ILE 49 HA 0.11 0.15 0.96 -0.75 4.18 4.66 2za5A1 ILE 49 HB 0.10 0.02 0.13 -0.04 1.89 2.09 2za5A1 ILE 49 HG12 0.20 0.03 -0.09 -0.04 1.49 1.59 2za5A1 ILE 49 HG13 0.21 0.05 -0.31 -0.04 1.21 1.12 2za5A1 ILE 49 HG23 0.07 0.01 -0.13 -0.04 0.93 0.83 2za5A1 ILE 49 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.80 2za5A1 HIS 50 H 0.25 0.32 0.15 -0.55 8.41 8.59 2za5A1 HIS 50 HA 0.15 0.15 0.52 -0.75 4.63 4.69 2za5A1 HIS 50 HB2 0.14 0.29 -0.03 -0.04 3.26 3.62 2za5A1 HIS 50 HB3 0.34 -0.11 -0.01 -0.04 3.20 3.39 2za5A1 HIS 50 HD2 0.10 0.17 0.06 -0.04 6.97 7.26 2za5A1 HIS 50 HE1 0.21 0.01 -0.00 -0.04 7.75 7.92 2za5A1 PRO 51 HA 0.02 0.05 0.33 -0.51 4.44 4.33 2za5A1 PRO 51 HB2 -0.13 0.04 0.08 -0.04 2.28 2.24 2za5A1 PRO 51 HB3 -0.04 0.11 0.22 -0.04 2.02 2.27 2za5A1 PRO 51 HG2 -0.20 0.07 0.12 -0.04 2.03 1.98 2za5A1 PRO 51 HG3 -0.08 0.02 0.13 -0.04 2.03 2.06 2za5A1 PRO 51 HD2 -1.53 0.16 0.20 -0.04 3.68 2.48 2za5A1 PRO 51 HD3 -0.25 0.17 0.21 -0.04 3.65 3.74 2za5A1 GLN 52 H 0.51 0.06 -0.47 -0.55 8.47 8.02 2za5A1 GLN 52 HA -0.01 0.28 1.06 -0.75 4.36 4.94 2za5A1 GLN 52 HB2 0.10 -0.08 -0.09 -0.04 2.15 2.04 2za5A1 GLN 52 HB3 0.09 0.03 0.01 -0.04 2.02 2.10 2za5A1 GLN 52 HG2 -0.41 -0.06 0.12 -0.04 2.40 2.01 2za5A1 GLN 52 HG3 -0.13 0.12 -0.27 -0.04 2.39 2.06 2za5A1 GLN 52 HE21 -0.06 -0.05 -0.10 -0.04 6.97 6.72 2za5A1 GLN 52 HE22 -0.13 0.38 -0.45 -0.04 7.69 7.45 2za5A1 TRP 53 H 0.40 0.72 0.08 -0.55 7.97 8.61 2za5A1 TRP 53 HA 0.06 0.40 1.21 -0.75 4.62 5.54 2za5A1 TRP 53 HB2 0.12 -0.07 -0.01 -0.04 3.23 3.23 2za5A1 TRP 53 HB3 0.04 0.00 -0.09 -0.04 3.23 3.14 2za5A1 TRP 53 HD1 -0.10 -0.16 -0.18 -0.04 7.22 6.74 2za5A1 TRP 53 HE1 -0.11 0.00 -0.03 -0.04 10.20 10.02 2za5A1 TRP 53 HE3 -0.04 -0.04 -0.25 -0.04 7.59 7.22 2za5A1 TRP 53 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 2za5A1 TRP 53 HZ3 -0.14 -0.06 -0.25 -0.04 7.13 6.64 2za5A1 TRP 53 HH2 -0.01 -0.04 -0.09 -0.04 7.19 7.01 2za5A1 VAL 54 H 0.22 0.60 0.35 -0.55 8.24 8.86 2za5A1 VAL 54 HA 0.17 0.25 1.08 -0.75 4.13 4.88 2za5A1 VAL 54 HB 0.07 -0.06 0.07 -0.04 2.12 2.17 2za5A1 VAL 54 HG13 0.07 -0.01 -0.32 -0.04 0.97 0.67 2za5A1 VAL 54 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.72 2za5A1 LEU 55 H 0.13 0.57 0.37 -0.55 8.37 8.89 2za5A1 LEU 55 HA 0.14 0.19 0.93 -0.75 4.35 4.86 2za5A1 LEU 55 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 2za5A1 LEU 55 HB3 0.08 -0.03 0.17 -0.04 1.64 1.82 2za5A1 LEU 55 HG 0.08 0.07 -0.07 -0.04 1.64 1.67 2za5A1 LEU 55 HD13 0.15 0.03 0.05 -0.04 0.93 1.11 2za5A1 LEU 55 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 2za5A1 THR 56 H 0.08 0.61 0.34 -0.55 8.28 8.75 2za5A1 THR 56 HA 0.01 0.39 0.74 -0.75 4.39 4.78 2za5A1 THR 56 HB 0.01 0.02 -0.21 -0.04 4.32 4.10 2za5A1 THR 56 HG23 0.00 0.00 -0.33 -0.04 1.22 0.86 2za5A1 ALA 57 H -0.10 0.23 0.18 -0.55 8.40 8.16 2za5A1 ALA 57 HA -0.14 0.26 0.77 -0.75 4.34 4.48 2za5A1 ALA 57 HB3 -0.22 0.01 0.07 -0.04 1.41 1.23 2za5A1 ALA 58 H -0.35 0.15 -0.45 -0.55 8.40 7.20 2za5A1 ALA 58 HA -0.26 0.13 0.20 -0.75 4.34 3.65 2za5A1 ALA 58 HB3 -0.95 0.06 -0.01 -0.04 1.41 0.47 2za5A1 HIS 59 H -0.38 0.06 -0.37 -0.55 8.41 7.17 2za5A1 HIS 59 HA 0.06 0.23 0.23 -0.75 4.63 4.39 2za5A1 HIS 59 HB2 0.17 0.06 0.07 -0.04 3.26 3.52 2za5A1 HIS 59 HB3 0.10 -0.12 -0.03 -0.04 3.20 3.11 2za5A1 HIS 59 HD2 0.07 0.04 -0.19 -0.04 6.97 6.84 2za5A1 HIS 59 HE1 0.03 0.07 0.14 -0.04 7.75 7.95 2za5A1 CYS 60 H -0.36 0.25 -0.59 -0.55 8.50 7.25 2za5A1 CYS 60 HA 0.04 0.09 0.50 -0.75 4.58 4.45 2za5A1 CYS 60 HB2 -0.09 0.22 0.02 -0.04 2.97 3.07 2za5A1 CYS 60 HB3 0.17 0.01 -0.07 -0.04 2.97 3.03 2za5A1 VAL 61 H -0.03 0.26 -0.30 -0.55 8.24 7.61 2za5A1 VAL 61 HA 0.04 0.21 0.84 -0.75 4.13 4.46 2za5A1 VAL 61 HB 0.06 -0.03 -0.01 -0.04 2.12 2.09 2za5A1 VAL 61 HG13 0.13 -0.02 -0.31 -0.04 0.97 0.74 2za5A1 VAL 61 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 2za5A1 GLY 62 H 0.07 0.23 0.03 -0.55 8.43 8.20 2za5A1 GLY 62 HA2 0.11 0.37 0.58 -0.51 4.01 4.56 2za5A1 GLY 62 HA3 0.19 -0.00 0.16 -0.51 4.01 3.86 2za5A1 PRO 63 HA 0.26 0.09 0.24 -0.51 4.44 4.52 2za5A1 PRO 63 HB2 0.07 0.02 0.02 -0.04 2.28 2.34 2za5A1 PRO 63 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 2za5A1 PRO 63 HG2 0.05 -0.03 0.01 -0.04 2.03 2.02 2za5A1 PRO 63 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 2za5A1 PRO 63 HD2 0.10 0.08 0.28 -0.04 3.68 4.10 2za5A1 PRO 63 HD3 0.14 0.11 0.19 -0.04 3.65 4.05 2za5A1 ASP 64 H 0.07 0.14 -0.12 -0.55 8.40 7.95 2za5A1 ASP 64 HA 0.04 0.04 0.61 -0.75 4.63 4.57 2za5A1 ASP 64 HB2 0.03 0.01 -0.00 -0.04 2.71 2.70 2za5A1 ASP 64 HB3 0.02 0.08 -0.06 -0.04 2.70 2.70 2za5A1 VAL 65 H 0.03 0.06 0.18 -0.55 8.24 7.97 2za5A1 VAL 65 HA 0.04 0.13 0.58 -0.75 4.13 4.13 2za5A1 VAL 65 HB 0.03 -0.08 0.18 -0.04 2.12 2.21 2za5A1 VAL 65 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2za5A1 VAL 65 HG23 0.04 0.01 0.08 -0.04 0.95 1.05 2za5A1 LYS 66 H 0.03 0.22 0.17 -0.55 8.42 8.29 2za5A1 LYS 66 HA 0.01 0.16 0.90 -0.75 4.32 4.64 2za5A1 LYS 66 HB2 0.01 0.05 -0.05 -0.04 1.87 1.84 2za5A1 LYS 66 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 2za5A1 LYS 66 HG2 -0.02 -0.07 -0.13 -0.04 1.46 1.20 2za5A1 LYS 66 HG3 0.01 0.05 -0.54 -0.04 1.46 0.93 2za5A1 LYS 66 HD2 -0.01 0.09 -0.06 -0.04 1.69 1.67 2za5A1 LYS 66 HD3 -0.08 -0.04 -0.08 -0.04 1.68 1.44 2za5A1 LYS 66 HE2 -0.03 0.04 -0.28 -0.04 2.99 2.68 2za5A1 LYS 66 HE3 -0.05 -0.09 -0.16 -0.04 2.99 2.65 2za5A1 ASP 67 H 0.01 0.14 0.11 -0.55 8.40 8.12 2za5A1 ASP 67 HA 0.02 0.08 0.54 -0.75 4.63 4.52 2za5A1 ASP 67 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 2za5A1 ASP 67 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 2za5A1 LEU 68 H 0.03 0.20 0.22 -0.55 8.37 8.28 2za5A1 LEU 68 HA 0.04 0.11 0.43 -0.75 4.35 4.19 2za5A1 LEU 68 HB2 0.02 -0.07 0.15 -0.04 1.64 1.69 2za5A1 LEU 68 HB3 0.01 0.13 -0.02 -0.04 1.64 1.72 2za5A1 LEU 68 HG 0.02 -0.01 0.05 -0.04 1.64 1.65 2za5A1 LEU 68 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2za5A1 LEU 68 HD23 0.00 0.02 -0.22 -0.04 0.89 0.66 2za5A1 ALA 69 H 0.04 0.01 -0.29 -0.55 8.40 7.61 2za5A1 ALA 69 HA 0.05 0.18 0.49 -0.75 4.34 4.31 2za5A1 ALA 69 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2za5A1 ALA 70 H 0.10 0.34 -0.41 -0.55 8.40 7.88 2za5A1 ALA 70 HA 0.22 0.10 0.64 -0.75 4.34 4.54 2za5A1 ALA 70 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 2za5A1 LEU 71 H 0.19 0.34 -0.46 -0.55 8.37 7.90 2za5A1 LEU 71 HA 0.37 0.36 1.08 -0.75 4.35 5.41 2za5A1 LEU 71 HB2 0.16 -0.02 -0.13 -0.04 1.64 1.61 2za5A1 LEU 71 HB3 0.10 0.04 0.05 -0.04 1.64 1.79 2za5A1 LEU 71 HG 0.07 -0.01 -0.32 -0.04 1.64 1.35 2za5A1 LEU 71 HD13 0.27 0.03 -0.00 -0.04 0.93 1.18 2za5A1 LEU 71 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 2za5A1 ARG 72 H 0.14 0.53 0.32 -0.55 8.46 8.89 2za5A1 ARG 72 HA -0.17 0.21 0.58 -0.75 4.34 4.21 2za5A1 ARG 72 HB2 -0.50 -0.06 -0.15 -0.04 1.90 1.16 2za5A1 ARG 72 HB3 -0.42 -0.08 -0.11 -0.04 1.80 1.15 2za5A1 ARG 72 HG2 -1.18 0.05 -0.62 -0.04 1.67 -0.11 2za5A1 ARG 72 HG3 -1.82 -0.08 -0.23 -0.04 1.67 -0.50 2za5A1 ARG 72 HD2 -0.40 -0.08 -0.45 -0.04 3.22 2.24 2za5A1 ARG 72 HD3 -0.30 0.13 -0.02 -0.04 3.22 2.99 2za5A1 VAL 73 H -0.13 0.64 0.28 -0.55 8.24 8.48 2za5A1 VAL 73 HA -0.07 0.27 1.03 -0.75 4.13 4.60 2za5A1 VAL 73 HB -0.06 0.04 0.07 -0.04 2.12 2.13 2za5A1 VAL 73 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 2za5A1 VAL 73 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.64 2za5A1 GLN 74 H -0.07 0.77 0.28 -0.55 8.47 8.90 2za5A1 GLN 74 HA -0.06 0.17 0.90 -0.75 4.36 4.61 2za5A1 GLN 74 HB2 -0.10 -0.08 -0.06 -0.04 2.15 1.87 2za5A1 GLN 74 HB3 -0.13 0.01 0.12 -0.04 2.02 1.99 2za5A1 GLN 74 HG2 -0.17 -0.13 -0.10 -0.04 2.40 1.95 2za5A1 GLN 74 HG3 -0.08 0.32 -0.30 -0.04 2.39 2.29 2za5A1 GLN 74 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2za5A1 GLN 74 HE22 -0.00 0.58 -0.11 -0.04 7.69 8.11 2za5A1 LEU 75 H -0.01 0.15 0.08 -0.55 8.37 8.05 2za5A1 LEU 75 HA 0.05 0.10 0.57 -0.75 4.35 4.32 2za5A1 LEU 75 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 2za5A1 LEU 75 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 2za5A1 LEU 75 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2za5A1 LEU 75 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 2za5A1 LEU 75 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 2za5A1 ARG 76 H 0.05 0.11 0.15 -0.55 8.46 8.21 2za5A1 ARG 76 HA 0.15 0.06 0.26 -0.75 4.34 4.06 2za5A1 ARG 76 HB2 -0.06 0.12 0.15 -0.04 1.90 2.07 2za5A1 ARG 76 HB3 -0.04 -0.04 0.19 -0.04 1.80 1.87 2za5A1 ARG 76 HG2 -0.24 0.10 -0.05 -0.04 1.67 1.44 2za5A1 ARG 76 HG3 -0.09 -0.15 -0.40 -0.04 1.67 0.99 2za5A1 ARG 76 HD2 0.00 -0.15 -0.07 -0.04 3.22 2.96 2za5A1 ARG 76 HD3 -0.11 0.09 0.04 -0.04 3.22 3.20 2za5A1 GLU 77 H 0.27 0.31 0.07 -0.55 8.60 8.70 2za5A1 GLU 77 HA 0.10 0.04 0.72 -0.75 4.29 4.39 2za5A1 GLU 77 HB2 0.03 0.30 -0.34 -0.04 2.09 2.04 2za5A1 GLU 77 HB3 0.03 -0.05 -0.15 -0.04 1.99 1.78 2za5A1 GLU 77 HG2 0.09 -0.03 -0.21 -0.04 2.34 2.15 2za5A1 GLU 77 HG3 0.08 0.03 -0.08 -0.04 2.34 2.33 2za5A1 GLN 78 H 0.08 0.11 0.11 -0.55 8.47 8.22 2za5A1 GLN 78 HA -0.01 0.14 0.49 -0.75 4.36 4.23 2za5A1 GLN 78 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 2za5A1 GLN 78 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 2za5A1 GLN 78 HG2 -0.12 -0.06 -0.01 -0.04 2.40 2.18 2za5A1 GLN 78 HG3 -0.61 0.02 -0.09 -0.04 2.39 1.67 2za5A1 GLN 78 HE21 -0.11 0.63 0.03 -0.04 6.97 7.47 2za5A1 GLN 78 HE22 -0.13 -0.10 0.01 -0.04 7.69 7.42 2za5A1 HIS 79 H 0.17 0.03 -0.05 -0.55 8.41 8.01 2za5A1 HIS 79 HA 0.25 0.44 0.86 -0.75 4.63 5.43 2za5A1 HIS 79 HB2 0.07 -0.20 0.08 -0.04 3.26 3.18 2za5A1 HIS 79 HB3 0.14 0.41 0.06 -0.04 3.20 3.76 2za5A1 HIS 79 HD2 0.07 0.05 -0.42 -0.04 6.97 6.62 2za5A1 HIS 79 HE1 -0.05 -0.05 -0.06 -0.04 7.75 7.55 2za5A1 LEU 80 H -0.02 0.55 0.16 -0.55 8.37 8.51 2za5A1 LEU 80 HA -0.62 -0.03 0.35 -0.75 4.35 3.30 2za5A1 LEU 80 HB2 -0.37 0.07 0.10 -0.04 1.64 1.40 2za5A1 LEU 80 HB3 -1.73 -0.05 -0.08 -0.04 1.64 -0.26 2za5A1 LEU 80 HG -1.67 0.13 0.03 -0.04 1.64 0.08 2za5A1 LEU 80 HD13 -0.86 -0.01 -0.00 -0.04 0.93 0.01 2za5A1 LEU 80 HD23 -1.53 -0.02 -0.03 -0.04 0.89 -0.73 2za5A1 TYR 81 H -0.32 0.12 0.09 -0.55 8.29 7.63 2za5A1 TYR 81 HA 0.02 -0.03 0.32 -0.75 4.56 4.12 2za5A1 TYR 81 HB2 0.09 0.26 -0.04 -0.04 3.06 3.33 2za5A1 TYR 81 HB3 0.03 -0.05 0.01 -0.04 2.98 2.94 2za5A1 TYR 81 HD2 -0.04 0.07 -0.14 -0.04 7.15 7.00 2za5A1 TYR 81 HE2 -0.40 0.15 -0.03 -0.04 6.85 6.53 2za5A1 TYR 82 H 0.25 0.45 -0.74 -0.55 8.29 7.70 2za5A1 TYR 82 HA 0.10 0.05 0.26 -0.75 4.56 4.21 2za5A1 TYR 82 HB2 0.09 0.04 0.04 -0.04 3.06 3.19 2za5A1 TYR 82 HB3 0.12 0.06 0.09 -0.04 2.98 3.21 2za5A1 TYR 82 HD2 0.05 -0.02 -0.05 -0.04 7.15 7.10 2za5A1 TYR 82 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.78 2za5A1 GLN 83 H 0.16 0.13 -0.17 -0.55 8.47 8.04 2za5A1 GLN 83 HA -0.22 0.24 0.89 -0.75 4.36 4.52 2za5A1 GLN 83 HB2 0.05 -0.04 -0.10 -0.04 2.15 2.02 2za5A1 GLN 83 HB3 0.14 -0.01 0.12 -0.04 2.02 2.23 2za5A1 GLN 83 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 2za5A1 GLN 83 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 2za5A1 GLN 83 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.83 2za5A1 GLN 83 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 2za5A1 ASP 84 H -0.01 0.26 -0.33 -0.55 8.40 7.78 2za5A1 ASP 84 HA -0.01 -0.00 0.23 -0.75 4.63 4.09 2za5A1 ASP 84 HB2 0.04 0.06 0.04 -0.04 2.71 2.81 2za5A1 ASP 84 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.54 2za5A1 GLN 85 H -0.04 0.16 0.03 -0.55 8.47 8.08 2za5A1 GLN 85 HA -0.05 0.08 0.47 -0.75 4.36 4.10 2za5A1 GLN 85 HB2 -0.02 -0.03 0.21 -0.04 2.15 2.27 2za5A1 GLN 85 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 2za5A1 GLN 85 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 2za5A1 GLN 85 HG3 -0.01 0.16 -0.55 -0.04 2.39 1.95 2za5A1 GLN 85 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 2za5A1 GLN 85 HE22 0.01 0.07 -0.04 -0.04 7.69 7.68 2za5A1 LEU 86 H -0.12 0.11 -0.00 -0.55 8.37 7.81 2za5A1 LEU 86 HA -0.15 0.19 0.38 -0.75 4.35 4.02 2za5A1 LEU 86 HB2 -0.36 -0.00 0.00 -0.04 1.64 1.24 2za5A1 LEU 86 HB3 -0.45 0.02 -0.13 -0.04 1.64 1.04 2za5A1 LEU 86 HG -0.14 -0.09 -0.09 -0.04 1.64 1.28 2za5A1 LEU 86 HD13 -0.47 0.01 -0.09 -0.04 0.93 0.33 2za5A1 LEU 86 HD23 -0.12 0.02 -0.22 -0.04 0.89 0.52 2za5A1 LEU 87 H -0.15 0.57 0.36 -0.55 8.37 8.60 2za5A1 LEU 87 HA -0.11 0.18 0.91 -0.75 4.35 4.57 2za5A1 LEU 87 HB2 -0.08 -0.05 0.20 -0.04 1.64 1.67 2za5A1 LEU 87 HB3 -0.07 0.02 0.06 -0.04 1.64 1.60 2za5A1 LEU 87 HG -0.06 0.14 0.04 -0.04 1.64 1.71 2za5A1 LEU 87 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2za5A1 LEU 87 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 2za5A1 PRO 88 HA -0.12 0.18 0.55 -0.51 4.44 4.54 2za5A1 PRO 88 HB2 -0.07 0.05 -0.01 -0.04 2.28 2.22 2za5A1 PRO 88 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2za5A1 PRO 88 HG2 -0.07 -0.08 0.11 -0.04 2.03 1.95 2za5A1 PRO 88 HG3 -0.07 0.04 0.09 -0.04 2.03 2.04 2za5A1 PRO 88 HD2 -0.09 0.09 0.31 -0.04 3.68 3.95 2za5A1 PRO 88 HD3 -0.12 0.20 0.20 -0.04 3.65 3.88 2za5A1 VAL 89 H -0.06 0.30 0.21 -0.55 8.24 8.14 2za5A1 VAL 89 HA -0.10 0.10 0.90 -0.75 4.13 4.28 2za5A1 VAL 89 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2za5A1 VAL 89 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.67 2za5A1 VAL 89 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.63 2za5A1 SER 90 H -0.14 0.76 0.20 -0.55 8.46 8.73 2za5A1 SER 90 HA -0.05 0.11 0.67 -0.75 4.49 4.46 2za5A1 SER 90 HB2 -0.07 -0.04 -0.01 -0.04 3.95 3.79 2za5A1 SER 90 HB3 -0.08 -0.05 -0.03 -0.04 3.93 3.73 2za5A1 ARG 91 H -0.13 0.31 0.19 -0.55 8.46 8.28 2za5A1 ARG 91 HA -0.01 0.08 0.30 -0.75 4.34 3.95 2za5A1 ARG 91 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 2za5A1 ARG 91 HB3 -0.01 0.15 -0.03 -0.04 1.80 1.87 2za5A1 ARG 91 HG2 -0.10 -0.03 -0.08 -0.04 1.67 1.43 2za5A1 ARG 91 HG3 0.00 -0.03 -0.23 -0.04 1.67 1.37 2za5A1 ARG 91 HD2 0.12 0.00 -0.11 -0.04 3.22 3.19 2za5A1 ARG 91 HD3 0.06 0.01 -0.06 -0.04 3.22 3.19 2za5A1 ILE 92 H 0.03 0.21 0.13 -0.55 8.25 8.07 2za5A1 ILE 92 HA 0.04 0.25 0.98 -0.75 4.18 4.70 2za5A1 ILE 92 HB 0.05 -0.02 0.12 -0.04 1.89 2.00 2za5A1 ILE 92 HG12 0.04 0.04 -0.12 -0.04 1.49 1.41 2za5A1 ILE 92 HG13 0.02 -0.11 -0.28 -0.04 1.21 0.80 2za5A1 ILE 92 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 2za5A1 ILE 92 HD13 0.05 0.02 -0.10 -0.04 0.88 0.81 2za5A1 ILE 93 H 0.09 0.78 0.28 -0.55 8.25 8.85 2za5A1 ILE 93 HA 0.07 0.17 0.99 -0.75 4.18 4.65 2za5A1 ILE 93 HB -0.12 -0.02 0.14 -0.04 1.89 1.86 2za5A1 ILE 93 HG12 -0.08 0.03 -0.09 -0.04 1.49 1.30 2za5A1 ILE 93 HG13 0.03 -0.09 -0.49 -0.04 1.21 0.62 2za5A1 ILE 93 HG23 -0.48 -0.00 -0.20 -0.04 0.93 0.21 2za5A1 ILE 93 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 2za5A1 VAL 94 H 0.14 0.25 0.10 -0.55 8.24 8.18 2za5A1 VAL 94 HA 0.14 0.09 0.98 -0.75 4.13 4.59 2za5A1 VAL 94 HB 0.13 0.03 0.02 -0.04 2.12 2.25 2za5A1 VAL 94 HG13 0.08 0.04 -0.09 -0.04 0.97 0.95 2za5A1 VAL 94 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 2za5A1 HIS 95 H -0.15 0.43 0.31 -0.55 8.41 8.46 2za5A1 HIS 95 HA -0.31 0.08 0.44 -0.75 4.63 4.10 2za5A1 HIS 95 HB2 -1.26 0.10 0.20 -0.04 3.26 2.26 2za5A1 HIS 95 HB3 -0.44 0.07 0.25 -0.04 3.20 3.04 2za5A1 HIS 95 HD2 -1.79 0.02 0.01 -0.04 6.97 5.16 2za5A1 HIS 95 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2za5A1 PRO 96 HA 0.09 0.15 0.40 -0.51 4.44 4.57 2za5A1 PRO 96 HB2 0.04 0.01 -0.00 -0.04 2.28 2.28 2za5A1 PRO 96 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 2za5A1 PRO 96 HG2 -0.29 -0.04 0.09 -0.04 2.03 1.75 2za5A1 PRO 96 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2za5A1 PRO 96 HD2 -0.75 0.02 0.26 -0.04 3.68 3.18 2za5A1 PRO 96 HD3 0.11 0.23 0.22 -0.04 3.65 4.18 2za5A1 GLN 97 H 0.66 0.03 -0.33 -0.55 8.47 8.28 2za5A1 GLN 97 HA 0.15 0.13 0.53 -0.75 4.36 4.42 2za5A1 GLN 97 HB2 0.08 -0.03 -0.01 -0.04 2.15 2.15 2za5A1 GLN 97 HB3 0.09 -0.00 0.03 -0.04 2.02 2.10 2za5A1 GLN 97 HG2 0.35 -0.04 -0.03 -0.04 2.40 2.64 2za5A1 GLN 97 HG3 0.22 -0.02 -0.01 -0.04 2.39 2.54 2za5A1 GLN 97 HE21 0.08 -0.00 -0.05 -0.04 6.97 6.96 2za5A1 GLN 97 HE22 0.12 -0.02 -0.07 -0.04 7.69 7.68 2za5A1 PHE 98 H 0.26 0.49 -0.32 -0.55 8.34 8.22 2za5A1 PHE 98 HA -0.03 0.14 0.38 -0.75 4.62 4.35 2za5A1 PHE 98 HB2 -0.11 0.33 0.12 -0.04 3.15 3.44 2za5A1 PHE 98 HB3 -0.01 0.13 0.10 -0.04 3.06 3.24 2za5A1 PHE 98 HD2 -0.04 0.19 -0.35 -0.04 7.28 7.04 2za5A1 PHE 98 HE2 -0.02 -0.03 -0.65 -0.04 7.38 6.64 2za5A1 PHE 98 HZ 0.04 0.02 -0.33 -0.04 7.32 7.02 2za5A1 TYR 99 H -0.78 -0.02 0.22 -0.55 8.29 7.15 2za5A1 TYR 99 HA -0.95 0.09 0.01 -0.75 4.56 2.96 2za5A1 TYR 99 HB2 -0.25 -0.05 0.16 -0.04 3.06 2.87 2za5A1 TYR 99 HB3 -0.22 0.21 0.15 -0.04 2.98 3.07 2za5A1 TYR 99 HD2 -0.17 0.06 -0.20 -0.04 7.15 6.80 2za5A1 TYR 99 HE2 -0.10 0.00 -0.05 -0.04 6.85 6.66 2za5A1 THR 100 H -1.01 0.16 0.23 -0.55 8.28 7.10 2za5A1 THR 100 HA -0.40 0.23 0.35 -0.75 4.39 3.82 2za5A1 THR 100 HB -0.33 0.01 0.19 -0.04 4.32 4.15 2za5A1 THR 100 HG23 -0.45 0.07 -0.15 -0.04 1.22 0.65 2za5A1 ALA 101 H -0.17 0.25 0.11 -0.55 8.40 8.05 2za5A1 ALA 101 HA 0.09 0.07 0.32 -0.75 4.34 4.06 2za5A1 ALA 101 HB3 -0.19 0.03 0.01 -0.04 1.41 1.21 2za5A1 GLN 102 H -0.62 0.04 -0.20 -0.55 8.47 7.14 2za5A1 GLN 102 HA -1.21 0.14 0.41 -0.75 4.36 2.94 2za5A1 GLN 102 HB2 -0.53 -0.04 0.01 -0.04 2.15 1.55 2za5A1 GLN 102 HB3 -0.57 0.09 0.01 -0.04 2.02 1.50 2za5A1 GLN 102 HG2 -0.73 0.05 -0.01 -0.04 2.40 1.67 2za5A1 GLN 102 HG3 -2.55 0.04 -0.04 -0.04 2.39 -0.20 2za5A1 GLN 102 HE21 -0.41 0.02 0.02 -0.04 6.97 6.55 2za5A1 GLN 102 HE22 -1.03 0.04 -0.05 -0.04 7.69 6.60 2za5A1 ILE 103 H -0.41 0.03 -0.33 -0.55 8.25 6.98 2za5A1 ILE 103 HA -0.20 0.12 0.53 -0.75 4.18 3.87 2za5A1 ILE 103 HB -0.54 -0.03 0.13 -0.04 1.89 1.41 2za5A1 ILE 103 HG12 -0.24 0.05 -0.02 -0.04 1.49 1.24 2za5A1 ILE 103 HG13 -0.38 -0.12 -0.06 -0.04 1.21 0.61 2za5A1 ILE 103 HG23 -0.19 0.01 -0.05 -0.04 0.93 0.65 2za5A1 ILE 103 HD13 -0.64 -0.00 -0.02 -0.04 0.88 0.18 2za5A1 GLY 104 H -0.17 0.27 -0.17 -0.55 8.43 7.81 2za5A1 GLY 104 HA2 -0.02 0.07 0.17 -0.51 4.01 3.72 2za5A1 GLY 104 HA3 -0.06 0.15 0.73 -0.51 4.01 4.32 2za5A1 ALA 105 H -0.04 0.14 0.09 -0.55 8.40 8.04 2za5A1 ALA 105 HA -0.51 0.04 0.26 -0.75 4.34 3.37 2za5A1 ALA 105 HB3 -0.30 0.06 -0.07 -0.04 1.41 1.05 2za5A1 ASP 106 H -0.12 0.10 -0.26 -0.55 8.40 7.57 2za5A1 ASP 106 HA -0.44 0.11 0.42 -0.75 4.63 3.97 2za5A1 ASP 106 HB2 0.09 0.06 -0.05 -0.04 2.71 2.76 2za5A1 ASP 106 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2za5A1 ILE 107 H -0.42 0.57 0.24 -0.55 8.25 8.09 2za5A1 ILE 107 HA -0.16 0.30 0.95 -0.75 4.18 4.51 2za5A1 ILE 107 HB -0.34 -0.00 -0.41 -0.04 1.89 1.09 2za5A1 ILE 107 HG12 0.08 0.07 -0.08 -0.04 1.49 1.52 2za5A1 ILE 107 HG13 -0.01 0.10 0.10 -0.04 1.21 1.36 2za5A1 ILE 107 HG23 -0.95 -0.01 -0.16 -0.04 0.93 -0.23 2za5A1 ILE 107 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2za5A1 ALA 108 H 0.00 0.72 0.23 -0.55 8.40 8.80 2za5A1 ALA 108 HA 0.26 0.19 0.86 -0.75 4.34 4.90 2za5A1 ALA 108 HB3 0.01 -0.01 -0.27 -0.04 1.41 1.09 2za5A1 LEU 109 H 0.21 0.72 0.34 -0.55 8.37 9.10 2za5A1 LEU 109 HA 0.20 0.30 1.09 -0.75 4.35 5.18 2za5A1 LEU 109 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 2za5A1 LEU 109 HB3 0.37 0.03 -0.07 -0.04 1.64 1.93 2za5A1 LEU 109 HG 0.20 -0.09 -0.36 -0.04 1.64 1.35 2za5A1 LEU 109 HD13 -0.70 -0.01 -0.08 -0.04 0.93 0.10 2za5A1 LEU 109 HD23 0.10 0.02 -0.06 -0.04 0.89 0.92 2za5A1 LEU 110 H 0.20 0.65 0.33 -0.55 8.37 9.00 2za5A1 LEU 110 HA 0.03 0.26 1.12 -0.75 4.35 5.01 2za5A1 LEU 110 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 2za5A1 LEU 110 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 2za5A1 LEU 110 HG 0.06 -0.01 -0.28 -0.04 1.64 1.37 2za5A1 LEU 110 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 2za5A1 LEU 110 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 2za5A1 GLU 111 H -0.25 0.58 0.27 -0.55 8.60 8.65 2za5A1 GLU 111 HA -1.16 0.35 1.05 -0.75 4.29 3.78 2za5A1 GLU 111 HB2 -1.60 -0.01 0.06 -0.04 2.09 0.49 2za5A1 GLU 111 HB3 -0.48 -0.20 0.19 -0.04 1.99 1.47 2za5A1 GLU 111 HG2 -0.51 0.26 -0.14 -0.04 2.34 1.90 2za5A1 GLU 111 HG3 -1.29 0.06 0.05 -0.04 2.34 1.12 2za5A1 LEU 112 H -0.37 0.56 0.18 -0.55 8.37 8.18 2za5A1 LEU 112 HA -0.14 0.07 0.65 -0.75 4.35 4.17 2za5A1 LEU 112 HB2 -0.13 0.13 0.10 -0.04 1.64 1.70 2za5A1 LEU 112 HB3 -0.09 -0.02 0.12 -0.04 1.64 1.60 2za5A1 LEU 112 HG -0.10 0.01 -0.18 -0.04 1.64 1.32 2za5A1 LEU 112 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2za5A1 LEU 112 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 2za5A1 GLU 113 H -0.10 0.52 0.19 -0.55 8.60 8.66 2za5A1 GLU 113 HA -0.10 0.01 0.39 -0.75 4.29 3.84 2za5A1 GLU 113 HB2 -0.07 0.05 0.07 -0.04 2.09 2.10 2za5A1 GLU 113 HB3 -0.06 -0.02 -0.05 -0.04 1.99 1.82 2za5A1 GLU 113 HG2 -0.06 -0.02 -0.10 -0.04 2.34 2.12 2za5A1 GLU 113 HG3 -0.07 -0.01 -0.42 -0.04 2.34 1.80 2za5A1 GLU 114 H -0.08 0.13 -0.17 -0.55 8.60 7.94 2za5A1 GLU 114 HA -0.04 0.19 0.85 -0.75 4.29 4.53 2za5A1 GLU 114 HB2 -0.04 -0.04 -0.02 -0.04 2.09 1.95 2za5A1 GLU 114 HB3 -0.03 0.10 0.06 -0.04 1.99 2.08 2za5A1 GLU 114 HG2 -0.04 -0.14 -0.42 -0.04 2.34 1.70 2za5A1 GLU 114 HG3 -0.03 -0.04 -0.07 -0.04 2.34 2.16 2za5A1 PRO 115 HA -0.00 0.18 0.46 -0.51 4.44 4.56 2za5A1 PRO 115 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 2za5A1 PRO 115 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2za5A1 PRO 115 HG2 -0.00 -0.00 -0.00 -0.04 2.03 1.98 2za5A1 PRO 115 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2za5A1 PRO 115 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2za5A1 PRO 115 HD3 -0.00 0.15 0.11 -0.04 3.65 3.86 2za5A1 VAL 116 H 0.00 0.41 0.28 -0.55 8.24 8.38 2za5A1 VAL 116 HA -0.00 0.14 0.76 -0.75 4.13 4.27 2za5A1 VAL 116 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 2za5A1 VAL 116 HG13 0.01 0.09 0.03 -0.04 0.97 1.06 2za5A1 VAL 116 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 2za5A1 LYS 117 H 0.01 0.16 0.05 -0.55 8.42 8.08 2za5A1 LYS 117 HA 0.01 0.10 0.65 -0.75 4.32 4.32 2za5A1 LYS 117 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2za5A1 LYS 117 HB3 0.01 -0.02 0.20 -0.04 1.79 1.93 2za5A1 LYS 117 HG2 0.01 0.10 -0.06 -0.04 1.46 1.47 2za5A1 LYS 117 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2za5A1 LYS 117 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 2za5A1 LYS 117 HD3 0.00 -0.02 0.03 -0.04 1.68 1.64 2za5A1 LYS 117 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2za5A1 LYS 117 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2za5A1 VAL 118 H 0.02 0.29 0.13 -0.55 8.24 8.13 2za5A1 VAL 118 HA 0.06 -0.01 0.20 -0.75 4.13 3.63 2za5A1 VAL 118 HB 0.04 -0.01 0.16 -0.04 2.12 2.27 2za5A1 VAL 118 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 2za5A1 VAL 118 HG23 0.12 0.04 0.10 -0.04 0.95 1.16 2za5A1 SER 119 H 0.11 0.68 0.34 -0.55 8.46 9.04 2za5A1 SER 119 HA 0.05 0.18 0.79 -0.75 4.49 4.75 2za5A1 SER 119 HB2 0.05 0.20 0.03 -0.04 3.95 4.19 2za5A1 SER 119 HB3 0.08 -0.06 0.22 -0.04 3.93 4.13 2za5A1 SER 120 H 0.07 0.05 0.22 -0.55 8.46 8.26 2za5A1 SER 120 HA 0.21 0.26 0.74 -0.75 4.49 4.95 2za5A1 SER 120 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 2za5A1 SER 120 HB3 0.06 -0.00 0.02 -0.04 3.93 3.96 2za5A1 HIS 121 H 0.15 -0.09 0.18 -0.55 8.41 8.10 2za5A1 HIS 121 HA -0.08 0.28 0.81 -0.75 4.63 4.88 2za5A1 HIS 121 HB2 -0.01 -0.12 0.12 -0.04 3.26 3.21 2za5A1 HIS 121 HB3 -0.03 0.09 -0.02 -0.04 3.20 3.21 2za5A1 HIS 121 HD2 -0.06 0.03 -0.09 -0.04 6.97 6.80 2za5A1 HIS 121 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.60 2za5A1 VAL 122 H 0.10 -0.06 -0.18 -0.55 8.24 7.55 2za5A1 VAL 122 HA -0.05 0.48 0.86 -0.75 4.13 4.67 2za5A1 VAL 122 HB 0.06 -0.14 0.08 -0.04 2.12 2.09 2za5A1 VAL 122 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 2za5A1 VAL 122 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.76 2za5A1 HIS 123 H -0.15 0.41 -0.11 -0.55 8.41 8.02 2za5A1 HIS 123 HA 0.10 -0.00 0.04 -0.75 4.63 4.01 2za5A1 HIS 123 HB2 0.10 -0.12 0.18 -0.04 3.26 3.39 2za5A1 HIS 123 HB3 0.07 0.27 0.20 -0.04 3.20 3.70 2za5A1 HIS 123 HD2 0.04 0.01 -0.30 -0.04 6.97 6.67 2za5A1 HIS 123 HE1 0.27 -0.06 -0.06 -0.04 7.75 7.87 2za5A1 THR 124 H 0.34 0.08 0.05 -0.55 8.28 8.20 2za5A1 THR 124 HA 0.27 0.26 0.14 -0.75 4.39 4.30 2za5A1 THR 124 HB 0.16 0.14 -0.20 -0.04 4.32 4.38 2za5A1 THR 124 HG23 0.13 -0.04 -0.23 -0.04 1.22 1.04 2za5A1 VAL 125 H 0.09 0.54 0.35 -0.55 8.24 8.68 2za5A1 VAL 125 HA -0.28 0.11 0.84 -0.75 4.13 4.05 2za5A1 VAL 125 HB -1.74 -0.05 0.04 -0.04 2.12 0.33 2za5A1 VAL 125 HG13 -0.27 0.04 -0.13 -0.04 0.97 0.57 2za5A1 VAL 125 HG23 -1.05 0.02 -0.08 -0.04 0.95 -0.20 2za5A1 THR 126 H -0.13 0.23 0.17 -0.55 8.28 8.01 2za5A1 THR 126 HA 0.04 0.14 0.76 -0.75 4.39 4.57 2za5A1 THR 126 HB 0.05 0.12 0.15 -0.04 4.32 4.60 2za5A1 THR 126 HG23 0.06 0.06 -0.08 -0.04 1.22 1.22 2za5A1 LEU 127 H 0.06 0.17 0.18 -0.55 8.37 8.24 2za5A1 LEU 127 HA 0.04 0.08 0.68 -0.75 4.35 4.40 2za5A1 LEU 127 HB2 0.11 -0.01 0.09 -0.04 1.64 1.78 2za5A1 LEU 127 HB3 0.07 0.06 0.03 -0.04 1.64 1.76 2za5A1 LEU 127 HG 0.07 0.07 0.06 -0.04 1.64 1.79 2za5A1 LEU 127 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 2za5A1 LEU 127 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2za5A1 PRO 128 HA 0.11 0.09 0.44 -0.51 4.44 4.57 2za5A1 PRO 128 HB2 0.17 0.08 -0.04 -0.04 2.28 2.45 2za5A1 PRO 128 HB3 0.48 -0.04 -0.04 -0.04 2.02 2.38 2za5A1 PRO 128 HG2 0.16 -0.03 -0.09 -0.04 2.03 2.04 2za5A1 PRO 128 HG3 0.29 0.03 0.01 -0.04 2.03 2.31 2za5A1 PRO 128 HD2 0.10 0.04 0.17 -0.04 3.68 3.94 2za5A1 PRO 128 HD3 0.12 0.27 0.18 -0.04 3.65 4.18 2za5A1 PRO 129 HA 0.05 0.13 0.57 -0.51 4.44 4.68 2za5A1 PRO 129 HB2 -0.01 -0.11 0.01 -0.04 2.28 2.14 2za5A1 PRO 129 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 2za5A1 PRO 129 HG2 -0.06 -0.10 0.08 -0.04 2.03 1.91 2za5A1 PRO 129 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 2za5A1 PRO 129 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2za5A1 PRO 129 HD3 0.02 0.21 0.15 -0.04 3.65 3.99 2za5A1 ALA 130 H 0.04 0.16 0.16 -0.55 8.40 8.22 2za5A1 ALA 130 HA 0.04 0.12 0.30 -0.75 4.34 4.05 2za5A1 ALA 130 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2za5A1 SER 131 H -0.01 -0.02 -0.53 -0.55 8.46 7.36 2za5A1 SER 131 HA -0.02 0.13 0.39 -0.75 4.49 4.23 2za5A1 SER 131 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.93 2za5A1 SER 131 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2za5A1 GLU 132 H -0.06 0.62 -0.28 -0.55 8.60 8.33 2za5A1 GLU 132 HA -0.22 -0.01 0.48 -0.75 4.29 3.79 2za5A1 GLU 132 HB2 -0.24 -0.02 0.08 -0.04 2.09 1.86 2za5A1 GLU 132 HB3 -0.30 0.10 0.07 -0.04 1.99 1.82 2za5A1 GLU 132 HG2 -0.93 0.04 -0.03 -0.04 2.34 1.38 2za5A1 GLU 132 HG3 -2.04 -0.03 -0.21 -0.04 2.34 0.02 2za5A1 THR 133 H -0.22 0.05 0.22 -0.55 8.28 7.78 2za5A1 THR 133 HA 0.03 0.22 0.61 -0.75 4.39 4.50 2za5A1 THR 133 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 2za5A1 THR 133 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 2za5A1 PHE 134 H -0.45 -0.06 -0.01 -0.55 8.34 7.27 2za5A1 PHE 134 HA 0.00 0.01 0.30 -0.75 4.62 4.18 2za5A1 PHE 134 HB2 -0.00 0.13 -0.01 -0.04 3.15 3.22 2za5A1 PHE 134 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 2za5A1 PHE 134 HD2 0.02 0.05 -0.22 -0.04 7.28 7.09 2za5A1 PHE 134 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 2za5A1 PHE 134 HZ 0.02 0.03 -0.19 -0.04 7.32 7.14 2za5A1 PRO 135 HA 0.05 0.09 0.43 -0.51 4.44 4.49 2za5A1 PRO 135 HB2 0.02 0.14 0.01 -0.04 2.28 2.40 2za5A1 PRO 135 HB3 0.01 -0.03 0.06 -0.04 2.02 2.03 2za5A1 PRO 135 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 2za5A1 PRO 135 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2za5A1 PRO 135 HD2 -0.03 0.02 0.17 -0.04 3.68 3.80 2za5A1 PRO 135 HD3 -0.03 0.03 -0.02 -0.04 3.65 3.58 2za5A1 PRO 136 HA 0.00 0.10 0.44 -0.51 4.44 4.47 2za5A1 PRO 136 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 2za5A1 PRO 136 HB3 -0.01 0.13 0.16 -0.04 2.02 2.26 2za5A1 PRO 136 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 2za5A1 PRO 136 HG3 -0.01 -0.07 0.06 -0.04 2.03 1.97 2za5A1 PRO 136 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 2za5A1 PRO 136 HD3 0.02 0.15 0.14 -0.04 3.65 3.93 2za5A1 GLY 137 H -0.01 0.14 0.20 -0.55 8.43 8.22 2za5A1 GLY 137 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 2za5A1 GLY 137 HA3 0.00 0.12 0.59 -0.51 4.01 4.22 2za5A1 MET 138 H 0.03 0.37 -0.48 -0.55 8.47 7.84 2za5A1 MET 138 HA 0.04 0.08 0.53 -0.75 4.52 4.42 2za5A1 MET 138 HB2 0.07 0.15 0.02 -0.04 2.15 2.35 2za5A1 MET 138 HB3 0.10 -0.05 -0.06 -0.04 2.03 1.98 2za5A1 MET 138 HG2 0.17 -0.02 -0.18 -0.04 2.63 2.56 2za5A1 MET 138 HG3 0.07 0.07 0.06 -0.04 2.56 2.72 2za5A1 MET 138 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 2za5A1 PRO 139 HA 0.03 0.05 0.56 -0.51 4.44 4.57 2za5A1 PRO 139 HB2 0.29 -0.02 0.10 -0.04 2.28 2.61 2za5A1 PRO 139 HB3 0.14 0.03 0.14 -0.04 2.02 2.29 2za5A1 PRO 139 HG2 0.05 -0.00 0.31 -0.04 2.03 2.35 2za5A1 PRO 139 HG3 0.04 0.01 0.17 -0.04 2.03 2.22 2za5A1 PRO 139 HD2 0.04 0.06 0.31 -0.04 3.68 4.06 2za5A1 PRO 139 HD3 0.04 0.22 0.26 -0.04 3.65 4.14 2za5A1 CYS 140 H -0.10 0.26 0.27 -0.55 8.50 8.38 2za5A1 CYS 140 HA 0.36 0.27 1.19 -0.75 4.58 5.64 2za5A1 CYS 140 HB2 -0.09 0.10 -0.01 -0.04 2.97 2.92 2za5A1 CYS 140 HB3 -0.03 -0.01 -0.16 -0.04 2.97 2.73 2za5A1 TRP 141 H 0.36 0.76 0.39 -0.55 7.97 8.93 2za5A1 TRP 141 HA -0.07 0.24 1.09 -0.75 4.62 5.13 2za5A1 TRP 141 HB2 -0.30 -0.02 0.06 -0.04 3.23 2.93 2za5A1 TRP 141 HB3 -0.39 0.05 -0.05 -0.04 3.23 2.80 2za5A1 TRP 141 HD1 0.63 0.04 -0.26 -0.04 7.22 7.58 2za5A1 TRP 141 HE1 0.38 -0.02 -0.16 -0.04 10.20 10.36 2za5A1 TRP 141 HE3 0.02 0.04 -0.30 -0.04 7.59 7.31 2za5A1 TRP 141 HZ2 0.17 -0.01 -0.05 -0.04 7.44 7.51 2za5A1 TRP 141 HZ3 0.09 0.04 -0.16 -0.04 7.13 7.07 2za5A1 TRP 141 HH2 0.11 0.01 -0.04 -0.04 7.19 7.22 2za5A1 VAL 142 H -0.06 0.58 0.34 -0.55 8.24 8.56 2za5A1 VAL 142 HA -0.13 0.36 1.00 -0.75 4.13 4.60 2za5A1 VAL 142 HB -0.02 -0.08 -0.03 -0.04 2.12 1.94 2za5A1 VAL 142 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2za5A1 VAL 142 HG23 0.07 0.05 -0.11 -0.04 0.95 0.91 2za5A1 THR 143 H -0.20 0.38 0.26 -0.55 8.28 8.18 2za5A1 THR 143 HA -0.32 0.30 1.08 -0.75 4.39 4.70 2za5A1 THR 143 HB -0.60 0.10 0.11 -0.04 4.32 3.88 2za5A1 THR 143 HG23 -1.56 -0.04 -0.21 -0.04 1.22 -0.64 2za5A1 GLY 144 H -0.39 0.66 0.38 -0.55 8.43 8.53 2za5A1 GLY 144 HA2 -0.40 0.04 0.35 -0.51 4.01 3.49 2za5A1 GLY 144 HA3 -0.11 0.02 0.67 -0.51 4.01 4.08 2za5A1 TRP 145 H 0.22 0.17 0.07 -0.55 7.97 7.88 2za5A1 TRP 145 HA -0.05 0.31 0.91 -0.75 4.62 5.03 2za5A1 TRP 145 HB2 -0.62 -0.03 0.03 -0.04 3.23 2.57 2za5A1 TRP 145 HB3 -0.26 0.01 0.15 -0.04 3.23 3.09 2za5A1 TRP 145 HD1 -0.01 0.11 -0.45 -0.04 7.22 6.83 2za5A1 TRP 145 HE1 -0.08 0.08 -0.12 -0.04 10.20 10.04 2za5A1 TRP 145 HE3 -0.06 0.01 -0.02 -0.04 7.59 7.47 2za5A1 TRP 145 HZ2 -0.08 0.46 0.01 -0.04 7.44 7.79 2za5A1 TRP 145 HZ3 0.01 0.14 -0.37 -0.04 7.13 6.87 2za5A1 TRP 145 HH2 -0.04 0.02 -0.25 -0.04 7.19 6.87 2za5A1 GLY 146 H 0.09 0.01 -0.35 -0.55 8.43 7.64 2za5A1 GLY 146 HA2 0.17 0.03 0.48 -0.51 4.01 4.19 2za5A1 GLY 146 HA3 0.12 -0.11 -0.02 -0.51 4.01 3.49 2za5A1 ASP 147 H 0.11 0.47 0.15 -0.55 8.40 8.58 2za5A1 ASP 147 HA 0.10 -0.12 0.45 -0.75 4.63 4.31 2za5A1 ASP 147 HB2 0.07 -0.19 -0.00 -0.04 2.71 2.55 2za5A1 ASP 147 HB3 0.07 0.20 0.10 -0.04 2.70 3.03 2za5A1 VAL 148 H 0.07 0.36 0.07 -0.55 8.24 8.19 2za5A1 VAL 148 HA 0.04 0.57 0.57 -0.75 4.13 4.55 2za5A1 VAL 148 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 2za5A1 VAL 148 HG13 0.06 0.04 -0.04 -0.04 0.97 0.99 2za5A1 VAL 148 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 2za5A1 ASP 149 H 0.04 0.34 -0.04 -0.55 8.40 8.20 2za5A1 ASP 149 HA 0.02 0.08 0.18 -0.75 4.63 4.16 2za5A1 ASP 149 HB2 0.02 0.12 -0.30 -0.04 2.71 2.51 2za5A1 ASP 149 HB3 0.02 0.02 -0.16 -0.04 2.70 2.54 2za5A1 ASN 150 H 0.02 0.20 0.06 -0.55 8.53 8.26 2za5A1 ASN 150 HA 0.03 -0.05 0.42 -0.75 4.76 4.41 2za5A1 ASN 150 HB2 0.02 0.05 0.12 -0.04 2.88 3.02 2za5A1 ASN 150 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 2za5A1 ASN 150 HD21 -0.00 0.28 0.09 -0.04 7.03 7.36 2za5A1 ASN 150 HD22 0.00 0.01 0.07 -0.04 7.74 7.79 2za5A1 ASP 151 H 0.04 0.07 0.20 -0.55 8.40 8.17 2za5A1 ASP 151 HA 0.04 -0.01 0.31 -0.75 4.63 4.22 2za5A1 ASP 151 HB2 0.03 -0.09 -0.22 -0.04 2.71 2.39 2za5A1 ASP 151 HB3 0.03 0.20 -0.06 -0.04 2.70 2.83 2za5A1 GLU 152 H 0.05 0.42 -0.32 -0.55 8.60 8.21 2za5A1 GLU 152 HA 0.05 0.12 0.83 -0.75 4.29 4.53 2za5A1 GLU 152 HB2 0.03 0.10 -0.35 -0.04 2.09 1.83 2za5A1 GLU 152 HB3 0.04 -0.16 -0.02 -0.04 1.99 1.81 2za5A1 GLU 152 HG2 0.04 0.08 -0.14 -0.04 2.34 2.28 2za5A1 GLU 152 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 2za5A1 ARG 153 H 0.07 0.14 0.04 -0.55 8.46 8.17 2za5A1 ARG 153 HA 0.11 0.00 0.40 -0.75 4.34 4.10 2za5A1 ARG 153 HB2 0.12 -0.03 -0.00 -0.04 1.90 1.94 2za5A1 ARG 153 HB3 0.17 0.20 -0.06 -0.04 1.80 2.08 2za5A1 ARG 153 HG2 0.09 -0.04 -0.03 -0.04 1.67 1.65 2za5A1 ARG 153 HG3 0.11 0.01 -0.02 -0.04 1.67 1.74 2za5A1 ARG 153 HD2 0.13 0.10 -0.01 -0.04 3.22 3.41 2za5A1 ARG 153 HD3 0.10 -0.09 -0.15 -0.04 3.22 3.04 2za5A1 LEU 154 H 0.16 0.13 0.01 -0.55 8.37 8.12 2za5A1 LEU 154 HA 0.13 0.10 0.60 -0.75 4.35 4.43 2za5A1 LEU 154 HB2 0.18 0.33 -0.07 -0.04 1.64 2.03 2za5A1 LEU 154 HB3 0.29 -0.09 0.04 -0.04 1.64 1.85 2za5A1 LEU 154 HG 0.33 -0.00 -0.18 -0.04 1.64 1.75 2za5A1 LEU 154 HD13 0.12 0.02 0.02 -0.04 0.93 1.05 2za5A1 LEU 154 HD23 0.36 0.01 -0.07 -0.04 0.89 1.14 2za5A1 PRO 155 HA 0.02 0.07 0.49 -0.51 4.44 4.51 2za5A1 PRO 155 HB2 -0.05 0.09 -0.03 -0.04 2.28 2.26 2za5A1 PRO 155 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 2za5A1 PRO 155 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 2za5A1 PRO 155 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 2za5A1 PRO 155 HD2 0.06 0.08 0.19 -0.04 3.68 3.96 2za5A1 PRO 155 HD3 0.08 0.20 0.35 -0.04 3.65 4.24 2za5A1 PRO 156 HA -1.60 0.04 0.51 -0.51 4.44 2.88 2za5A1 PRO 156 HB2 -0.24 0.01 -0.05 -0.04 2.28 1.96 2za5A1 PRO 156 HB3 -0.40 0.04 0.07 -0.04 2.02 1.68 2za5A1 PRO 156 HG2 -0.11 0.00 0.06 -0.04 2.03 1.94 2za5A1 PRO 156 HG3 -0.17 0.06 0.06 -0.04 2.03 1.93 2za5A1 PRO 156 HD2 -0.13 0.08 0.20 -0.04 3.68 3.79 2za5A1 PRO 156 HD3 -0.07 0.15 0.20 -0.04 3.65 3.88 2za5A1 PRO 157 HA -0.33 0.03 0.29 -0.51 4.44 3.91 2za5A1 PRO 157 HB2 -0.21 0.02 0.11 -0.04 2.28 2.17 2za5A1 PRO 157 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.87 2za5A1 PRO 157 HG2 0.04 0.06 -0.06 -0.04 2.03 2.03 2za5A1 PRO 157 HG3 -0.22 -0.02 0.03 -0.04 2.03 1.78 2za5A1 PRO 157 HD2 -0.06 0.14 0.34 -0.04 3.68 4.05 2za5A1 PRO 157 HD3 -0.12 0.04 0.05 -0.04 3.65 3.58 2za5A1 PHE 158 H -0.29 0.56 0.23 -0.55 8.34 8.29 2za5A1 PHE 158 HA 0.18 0.19 0.28 -0.75 4.62 4.51 2za5A1 PHE 158 HB2 0.06 -0.01 0.10 -0.04 3.15 3.26 2za5A1 PHE 158 HB3 0.06 0.01 0.07 -0.04 3.06 3.17 2za5A1 PHE 158 HD2 0.18 0.17 -0.27 -0.04 7.28 7.31 2za5A1 PHE 158 HE2 0.13 0.06 -0.09 -0.04 7.38 7.43 2za5A1 PHE 158 HZ 0.07 -0.05 -0.06 -0.04 7.32 7.24 2za5A1 PRO 159 HA -0.02 0.30 0.69 -0.51 4.44 4.90 2za5A1 PRO 159 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2za5A1 PRO 159 HB3 0.08 -0.06 0.05 -0.04 2.02 2.05 2za5A1 PRO 159 HG2 0.08 0.06 0.01 -0.04 2.03 2.14 2za5A1 PRO 159 HG3 0.08 -0.03 0.01 -0.04 2.03 2.05 2za5A1 PRO 159 HD2 0.15 0.17 0.13 -0.04 3.68 4.08 2za5A1 PRO 159 HD3 0.16 0.02 -0.09 -0.04 3.65 3.70 2za5A1 LEU 160 H 0.06 0.47 0.33 -0.55 8.37 8.68 2za5A1 LEU 160 HA -1.27 0.04 0.51 -0.75 4.35 2.88 2za5A1 LEU 160 HB2 -0.20 0.13 0.23 -0.04 1.64 1.76 2za5A1 LEU 160 HB3 -0.28 -0.10 0.09 -0.04 1.64 1.31 2za5A1 LEU 160 HG -1.46 0.01 -0.01 -0.04 1.64 0.13 2za5A1 LEU 160 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 2za5A1 LEU 160 HD23 -1.07 0.04 -0.03 -0.04 0.89 -0.21 2za5A1 LYS 161 H -0.40 0.58 0.37 -0.55 8.42 8.41 2za5A1 LYS 161 HA -0.08 0.14 0.93 -0.75 4.32 4.55 2za5A1 LYS 161 HB2 -0.10 0.11 0.09 -0.04 1.87 1.93 2za5A1 LYS 161 HB3 -0.04 0.01 -0.06 -0.04 1.79 1.65 2za5A1 LYS 161 HG2 -0.01 -0.15 -0.32 -0.04 1.46 0.94 2za5A1 LYS 161 HG3 -0.01 0.13 -0.16 -0.04 1.46 1.38 2za5A1 LYS 161 HD2 0.03 -0.11 -0.07 -0.04 1.69 1.50 2za5A1 LYS 161 HD3 0.01 0.15 -0.08 -0.04 1.68 1.73 2za5A1 LYS 161 HE2 0.01 -0.03 -0.26 -0.04 2.99 2.67 2za5A1 LYS 161 HE3 0.02 -0.16 -0.20 -0.04 2.99 2.60 2za5A1 GLN 162 H 0.01 0.72 0.37 -0.55 8.47 9.02 2za5A1 GLN 162 HA -0.14 0.27 0.96 -0.75 4.36 4.69 2za5A1 GLN 162 HB2 0.18 -0.07 -0.00 -0.04 2.15 2.21 2za5A1 GLN 162 HB3 0.04 0.01 -0.13 -0.04 2.02 1.89 2za5A1 GLN 162 HG2 0.13 0.24 -0.12 -0.04 2.40 2.62 2za5A1 GLN 162 HG3 0.33 -0.12 -0.19 -0.04 2.39 2.37 2za5A1 GLN 162 HE21 -0.13 -0.05 -0.06 -0.04 6.97 6.70 2za5A1 GLN 162 HE22 0.23 -0.05 -0.11 -0.04 7.69 7.72 2za5A1 VAL 163 H 0.08 0.58 0.30 -0.55 8.24 8.65 2za5A1 VAL 163 HA 0.10 -0.00 0.60 -0.75 4.13 4.07 2za5A1 VAL 163 HB 0.00 0.19 -0.36 -0.04 2.12 1.91 2za5A1 VAL 163 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2za5A1 VAL 163 HG23 -0.07 0.04 0.05 -0.04 0.95 0.94 2za5A1 LYS 164 H -0.48 0.12 0.16 -0.55 8.42 7.67 2za5A1 LYS 164 HA -1.11 0.29 0.92 -0.75 4.32 3.66 2za5A1 LYS 164 HB2 -2.41 -0.04 0.09 -0.04 1.87 -0.53 2za5A1 LYS 164 HB3 -0.67 -0.05 0.16 -0.04 1.79 1.19 2za5A1 LYS 164 HG2 -0.47 -0.03 -0.12 -0.04 1.46 0.79 2za5A1 LYS 164 HG3 -1.06 0.17 0.07 -0.04 1.46 0.60 2za5A1 LYS 164 HD2 -0.23 -0.01 -0.04 -0.04 1.69 1.37 2za5A1 LYS 164 HD3 -0.35 -0.02 -0.00 -0.04 1.68 1.26 2za5A1 LYS 164 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2za5A1 LYS 164 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2za5A1 VAL 165 H -0.34 0.52 0.24 -0.55 8.24 8.11 2za5A1 VAL 165 HA -0.16 0.19 0.95 -0.75 4.13 4.35 2za5A1 VAL 165 HB -0.09 -0.05 -0.13 -0.04 2.12 1.81 2za5A1 VAL 165 HG13 -0.07 0.01 -0.41 -0.04 0.97 0.45 2za5A1 VAL 165 HG23 -0.17 -0.00 -0.20 -0.04 0.95 0.54 2za5A1 PRO 166 HA -0.08 0.09 0.58 -0.51 4.44 4.51 2za5A1 PRO 166 HB2 -0.05 0.09 -0.01 -0.04 2.28 2.27 2za5A1 PRO 166 HB3 -0.06 0.02 0.09 -0.04 2.02 2.02 2za5A1 PRO 166 HG2 -0.06 0.06 0.03 -0.04 2.03 2.02 2za5A1 PRO 166 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.95 2za5A1 PRO 166 HD2 -0.09 0.02 0.23 -0.04 3.68 3.81 2za5A1 PRO 166 HD3 -0.10 0.19 0.13 -0.04 3.65 3.83 2za5A1 ILE 167 H -0.05 0.12 0.23 -0.55 8.25 8.00 2za5A1 ILE 167 HA -0.07 0.19 0.79 -0.75 4.18 4.34 2za5A1 ILE 167 HB -0.01 -0.16 0.07 -0.04 1.89 1.75 2za5A1 ILE 167 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.28 2za5A1 ILE 167 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 2za5A1 ILE 167 HG23 0.01 0.07 -0.27 -0.04 0.93 0.70 2za5A1 ILE 167 HD13 -0.09 0.05 -0.11 -0.04 0.88 0.69 2za5A1 MET 168 H -0.03 0.84 0.31 -0.55 8.47 9.04 2za5A1 MET 168 HA -0.03 0.04 0.86 -0.75 4.52 4.63 2za5A1 MET 168 HB2 -0.03 0.05 -0.12 -0.04 2.15 2.00 2za5A1 MET 168 HB3 -0.02 0.03 -0.04 -0.04 2.03 1.96 2za5A1 MET 168 HG2 -0.06 0.07 -0.23 -0.04 2.63 2.37 2za5A1 MET 168 HG3 -0.05 -0.06 -0.01 -0.04 2.56 2.39 2za5A1 MET 168 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 2za5A1 GLU 169 H -0.05 0.11 0.15 -0.55 8.60 8.26 2za5A1 GLU 169 HA 0.00 0.16 0.51 -0.75 4.29 4.21 2za5A1 GLU 169 HB2 -0.23 -0.09 0.14 -0.04 2.09 1.87 2za5A1 GLU 169 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.91 2za5A1 GLU 169 HG2 0.03 0.10 0.13 -0.04 2.34 2.55 2za5A1 GLU 169 HG3 -0.02 0.03 0.15 -0.04 2.34 2.46 2za5A1 ASN 170 H 0.04 0.23 0.23 -0.55 8.53 8.48 2za5A1 ASN 170 HA 0.00 0.11 0.33 -0.75 4.76 4.45 2za5A1 ASN 170 HB2 0.08 -0.07 0.17 -0.04 2.88 3.01 2za5A1 ASN 170 HB3 0.05 0.08 -0.06 -0.04 2.79 2.82 2za5A1 ASN 170 HD21 0.04 0.54 0.10 -0.04 7.03 7.68 2za5A1 ASN 170 HD22 0.04 -0.11 -0.17 -0.04 7.74 7.46 2za5A1 HIS 171 H 0.12 0.10 -0.12 -0.55 8.41 7.97 2za5A1 HIS 171 HA 0.03 0.12 0.34 -0.75 4.63 4.37 2za5A1 HIS 171 HB2 0.01 0.06 0.07 -0.04 3.26 3.37 2za5A1 HIS 171 HB3 0.02 0.03 0.09 -0.04 3.20 3.29 2za5A1 HIS 171 HD2 0.01 -0.02 0.03 -0.04 6.97 6.96 2za5A1 HIS 171 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 2za5A1 ILE 172 H -0.55 0.08 -0.33 -0.55 8.25 6.90 2za5A1 ILE 172 HA -0.18 0.07 0.49 -0.75 4.18 3.81 2za5A1 ILE 172 HB -0.19 0.11 0.08 -0.04 1.89 1.85 2za5A1 ILE 172 HG12 -0.94 -0.11 0.03 -0.04 1.49 0.43 2za5A1 ILE 172 HG13 -0.21 -0.01 0.06 -0.04 1.21 1.01 2za5A1 ILE 172 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 2za5A1 ILE 172 HD13 -0.10 0.02 0.00 -0.04 0.88 0.76 2za5A1 CYS 173 H -0.07 0.59 -0.15 -0.55 8.50 8.31 2za5A1 CYS 173 HA 0.04 0.03 0.43 -0.75 4.58 4.33 2za5A1 CYS 173 HB2 -0.01 0.02 -0.04 -0.04 2.97 2.89 2za5A1 CYS 173 HB3 -0.01 0.09 0.06 -0.04 2.97 3.06 2za5A1 ASP 174 H 0.04 0.65 -0.07 -0.55 8.40 8.47 2za5A1 ASP 174 HA 0.12 -0.05 0.47 -0.75 4.63 4.42 2za5A1 ASP 174 HB2 0.08 0.10 0.15 -0.04 2.71 3.00 2za5A1 ASP 174 HB3 0.10 0.10 0.14 -0.04 2.70 3.00 2za5A1 ALA 175 H 0.07 0.42 -0.21 -0.55 8.40 8.14 2za5A1 ALA 175 HA 0.09 0.03 0.36 -0.75 4.34 4.08 2za5A1 ALA 175 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 2za5A1 LYS 176 H 0.08 0.34 -0.25 -0.55 8.42 8.03 2za5A1 LYS 176 HA 0.01 -0.06 0.43 -0.75 4.32 3.96 2za5A1 LYS 176 HB2 0.05 0.11 0.16 -0.04 1.87 2.15 2za5A1 LYS 176 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2za5A1 LYS 176 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2za5A1 LYS 176 HG3 0.00 0.26 0.11 -0.04 1.46 1.79 2za5A1 LYS 176 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 2za5A1 LYS 176 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2za5A1 LYS 176 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 2za5A1 LYS 176 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.93 2za5A1 TYR 177 H 0.28 0.38 -0.18 -0.55 8.29 8.22 2za5A1 TYR 177 HA -0.03 0.20 0.47 -0.75 4.56 4.44 2za5A1 TYR 177 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 2za5A1 TYR 177 HB3 -0.06 -0.09 0.05 -0.04 2.98 2.83 2za5A1 TYR 177 HD2 -0.03 0.06 0.02 -0.04 7.15 7.16 2za5A1 TYR 177 HE2 -0.15 -0.04 -0.05 -0.04 6.85 6.58 2za5A1 HIS 178 H 0.25 0.34 -0.43 -0.55 8.41 8.02 2za5A1 HIS 178 HA 0.06 0.04 0.69 -0.75 4.63 4.66 2za5A1 HIS 178 HB2 0.04 0.11 0.13 -0.04 3.26 3.51 2za5A1 HIS 178 HB3 0.03 -0.08 0.02 -0.04 3.20 3.12 2za5A1 HIS 178 HD2 0.05 0.29 -0.27 -0.04 6.97 7.00 2za5A1 HIS 178 HE1 0.06 -0.17 0.01 -0.04 7.75 7.61 2za5A1 LEU 179 H 0.05 0.39 -0.08 -0.55 8.37 8.19 2za5A1 LEU 179 HA 0.01 -0.08 0.60 -0.75 4.35 4.12 2za5A1 LEU 179 HB2 -0.04 0.24 0.20 -0.04 1.64 2.00 2za5A1 LEU 179 HB3 -0.03 -0.11 0.04 -0.04 1.64 1.50 2za5A1 LEU 179 HG 0.03 0.20 0.11 -0.04 1.64 1.94 2za5A1 LEU 179 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 2za5A1 LEU 179 HD23 0.00 -0.03 0.01 -0.04 0.89 0.82 2za5A1 GLY 180 H -0.05 0.06 0.18 -0.55 8.43 8.08 2za5A1 GLY 180 HA2 -0.09 -0.07 0.31 -0.51 4.01 3.65 2za5A1 GLY 180 HA3 -0.07 0.09 0.55 -0.51 4.01 4.07 2za5A1 ALA 181 H -0.06 0.41 -0.16 -0.55 8.40 8.05 2za5A1 ALA 181 HA -0.12 0.08 0.83 -0.75 4.34 4.38 2za5A1 ALA 181 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 2za5A1 TYR 182 H 0.08 0.12 0.14 -0.55 8.29 8.07 2za5A1 TYR 182 HA 0.03 0.12 0.49 -0.75 4.56 4.44 2za5A1 TYR 182 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2za5A1 TYR 182 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 2za5A1 TYR 182 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 2za5A1 TYR 182 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 2za5A1 THR 183 H 0.09 0.03 -0.19 -0.55 8.28 7.66 2za5A1 THR 183 HA 0.10 -0.10 0.21 -0.75 4.39 3.85 2za5A1 THR 183 HB -0.10 0.11 0.01 -0.04 4.32 4.30 2za5A1 THR 183 HG23 0.05 0.03 -0.08 -0.04 1.22 1.17 2za5A1 GLY 184 H 0.10 0.01 0.16 -0.55 8.43 8.16 2za5A1 GLY 184 HA2 0.10 0.09 0.43 -0.51 4.01 4.12 2za5A1 GLY 184 HA3 0.09 -0.06 0.37 -0.51 4.01 3.89 2za5A1 ASP 185 H 0.04 0.11 0.19 -0.55 8.40 8.20 2za5A1 ASP 185 HA -0.34 0.21 0.33 -0.75 4.63 4.08 2za5A1 ASP 185 HB2 -0.03 -0.08 0.10 -0.04 2.71 2.66 2za5A1 ASP 185 HB3 -0.11 0.01 0.03 -0.04 2.70 2.59 2za5A1 ASP 186 H 0.03 -0.03 -0.32 -0.55 8.40 7.53 2za5A1 ASP 186 HA 0.00 0.13 0.48 -0.75 4.63 4.48 2za5A1 ASP 186 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2za5A1 ASP 186 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68 2za5A1 VAL 187 H 0.13 0.35 -0.47 -0.55 8.24 7.70 2za5A1 VAL 187 HA 0.07 0.04 0.61 -0.75 4.13 4.09 2za5A1 VAL 187 HB 0.19 0.20 0.03 -0.04 2.12 2.50 2za5A1 VAL 187 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.76 2za5A1 VAL 187 HG23 0.07 -0.07 -0.03 -0.04 0.95 0.88 2za5A1 ARG 188 H 0.07 0.13 0.10 -0.55 8.46 8.20 2za5A1 ARG 188 HA 0.15 0.09 0.52 -0.75 4.34 4.34 2za5A1 ARG 188 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 2za5A1 ARG 188 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2za5A1 ARG 188 HG2 0.06 -0.01 -0.63 -0.04 1.67 1.04 2za5A1 ARG 188 HG3 0.08 -0.03 -0.07 -0.04 1.67 1.61 2za5A1 ARG 188 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.07 2za5A1 ARG 188 HD3 0.05 0.11 -0.04 -0.04 3.22 3.30 2za5A1 ILE 189 H 0.13 0.07 0.12 -0.55 8.25 8.03 2za5A1 ILE 189 HA 0.06 0.16 0.63 -0.75 4.18 4.27 2za5A1 ILE 189 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 2za5A1 ILE 189 HG12 -0.00 -0.05 -0.12 -0.04 1.49 1.27 2za5A1 ILE 189 HG13 -0.00 0.07 -0.28 -0.04 1.21 0.96 2za5A1 ILE 189 HG23 0.09 -0.00 -0.14 -0.04 0.93 0.84 2za5A1 ILE 189 HD13 -0.34 0.02 -0.13 -0.04 0.88 0.39 2za5A1 VAL 190 H 0.04 0.05 0.07 -0.55 8.24 7.85 2za5A1 VAL 190 HA 0.01 0.11 0.60 -0.75 4.13 4.10 2za5A1 VAL 190 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 2za5A1 VAL 190 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.72 2za5A1 VAL 190 HG23 -0.19 -0.00 -0.17 -0.04 0.95 0.56 2za5A1 ARG 191 H 0.05 0.19 0.10 -0.55 8.46 8.25 2za5A1 ARG 191 HA 0.02 0.12 0.32 -0.75 4.34 4.05 2za5A1 ARG 191 HB2 -0.03 -0.11 -0.02 -0.04 1.90 1.71 2za5A1 ARG 191 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.78 2za5A1 ARG 191 HG2 0.05 0.16 0.03 -0.04 1.67 1.87 2za5A1 ARG 191 HG3 -0.01 0.12 -0.02 -0.04 1.67 1.71 2za5A1 ARG 191 HD2 0.02 -0.12 -0.23 -0.04 3.22 2.85 2za5A1 ARG 191 HD3 0.02 0.21 -0.22 -0.04 3.22 3.20 2za5A1 ASP 192 H 0.01 0.15 0.16 -0.55 8.40 8.18 2za5A1 ASP 192 HA 0.05 0.13 0.39 -0.75 4.63 4.45 2za5A1 ASP 192 HB2 0.11 -0.02 0.13 -0.04 2.71 2.89 2za5A1 ASP 192 HB3 0.16 0.05 0.10 -0.04 2.70 2.96 2za5A1 ASP 193 H -0.25 0.02 -0.20 -0.55 8.40 7.42 2za5A1 ASP 193 HA -0.44 0.20 0.81 -0.75 4.63 4.45 2za5A1 ASP 193 HB2 -0.60 0.00 0.20 -0.04 2.71 2.27 2za5A1 ASP 193 HB3 -1.85 0.02 0.10 -0.04 2.70 0.94 2za5A1 MET 194 H -0.03 0.56 -0.44 -0.55 8.47 8.01 2za5A1 MET 194 HA 0.05 0.21 1.12 -0.75 4.52 5.14 2za5A1 MET 194 HB2 0.02 0.05 0.00 -0.04 2.15 2.18 2za5A1 MET 194 HB3 0.02 -0.01 0.08 -0.04 2.03 2.08 2za5A1 MET 194 HG2 0.14 0.03 -0.12 -0.04 2.63 2.64 2za5A1 MET 194 HG3 0.03 -0.20 -0.33 -0.04 2.56 2.03 2za5A1 MET 194 HE3 0.09 0.09 -0.12 -0.04 2.10 2.12 2za5A1 LEU 195 H 0.06 0.50 0.32 -0.55 8.37 8.70 2za5A1 LEU 195 HA 0.02 0.09 0.70 -0.75 4.35 4.41 2za5A1 LEU 195 HB2 0.04 0.07 -0.18 -0.04 1.64 1.54 2za5A1 LEU 195 HB3 0.03 -0.03 -0.16 -0.04 1.64 1.44 2za5A1 LEU 195 HG -0.01 0.04 0.01 -0.04 1.64 1.63 2za5A1 LEU 195 HD13 -0.11 0.01 -0.16 -0.04 0.93 0.63 2za5A1 LEU 195 HD23 -0.19 -0.01 -0.49 -0.04 0.89 0.16 2za5A1 CYS 196 H -0.00 0.25 0.18 -0.55 8.50 8.39 2za5A1 CYS 196 HA 0.06 0.36 1.18 -0.75 4.58 5.43 2za5A1 CYS 196 HB2 -0.02 0.07 0.06 -0.04 2.97 3.04 2za5A1 CYS 196 HB3 -0.00 0.03 -0.07 -0.04 2.97 2.89 2za5A1 ALA 197 H 0.11 0.68 0.28 -0.55 8.40 8.92 2za5A1 ALA 197 HA -0.05 0.23 0.79 -0.75 4.34 4.56 2za5A1 ALA 197 HB3 -0.20 -0.01 -0.25 -0.04 1.41 0.90 2za5A1 GLY 198 H -0.05 0.46 0.16 -0.55 8.43 8.45 2za5A1 GLY 198 HA2 -0.04 0.03 0.45 -0.51 4.01 3.93 2za5A1 GLY 198 HA3 -0.00 0.08 0.99 -0.51 4.01 4.56 2za5A1 ASN 199 H -0.04 0.55 0.40 -0.55 8.53 8.89 2za5A1 ASN 199 HA -0.04 0.17 0.54 -0.75 4.76 4.68 2za5A1 ASN 199 HB2 -0.04 -0.12 0.23 -0.04 2.88 2.91 2za5A1 ASN 199 HB3 -0.04 0.12 0.04 -0.04 2.79 2.88 2za5A1 ASN 199 HD21 -0.05 0.05 0.02 -0.04 7.03 7.01 2za5A1 ASN 199 HD22 -0.05 0.04 0.01 -0.04 7.74 7.70 2za5A1 THR 200 H -0.03 0.12 0.09 -0.55 8.28 7.91 2za5A1 THR 200 HA -0.03 0.26 0.31 -0.75 4.39 4.18 2za5A1 THR 200 HB -0.03 0.11 0.13 -0.04 4.32 4.49 2za5A1 THR 200 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 2za5A1 ARG 201 H -0.03 -0.13 -0.37 -0.55 8.46 7.38 2za5A1 ARG 201 HA -0.02 0.29 0.94 -0.75 4.34 4.80 2za5A1 ARG 201 HB2 -0.03 -0.05 -0.00 -0.04 1.90 1.78 2za5A1 ARG 201 HB3 -0.02 0.02 0.08 -0.04 1.80 1.83 2za5A1 ARG 201 HG2 -0.01 0.08 -0.03 -0.04 1.67 1.66 2za5A1 ARG 201 HG3 -0.02 -0.11 -0.27 -0.04 1.67 1.23 2za5A1 ARG 201 HD2 -0.01 0.02 0.00 -0.04 3.22 3.18 2za5A1 ARG 201 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2za5A1 ARG 202 H -0.04 -0.03 -0.06 -0.55 8.46 7.78 2za5A1 ARG 202 HA -0.03 0.50 0.89 -0.75 4.34 4.95 2za5A1 ARG 202 HB2 -0.08 -0.14 0.14 -0.04 1.90 1.78 2za5A1 ARG 202 HB3 -0.08 0.11 0.03 -0.04 1.80 1.81 2za5A1 ARG 202 HG2 -0.05 0.13 -0.28 -0.04 1.67 1.43 2za5A1 ARG 202 HG3 -0.05 -0.25 -0.20 -0.04 1.67 1.13 2za5A1 ARG 202 HD2 -0.09 -0.11 0.05 -0.04 3.22 3.03 2za5A1 ARG 202 HD3 -0.14 0.48 0.16 -0.04 3.22 3.69 2za5A1 ASP 203 H -0.02 0.60 0.20 -0.55 8.40 8.63 2za5A1 ASP 203 HA 0.01 0.02 0.56 -0.75 4.63 4.46 2za5A1 ASP 203 HB2 -0.02 0.14 -0.31 -0.04 2.71 2.48 2za5A1 ASP 203 HB3 -0.01 0.04 -0.15 -0.04 2.70 2.54 2za5A1 SER 204 H 0.02 0.09 0.10 -0.55 8.46 8.12 2za5A1 SER 204 HA 0.01 0.23 0.66 -0.75 4.49 4.63 2za5A1 SER 204 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.85 2za5A1 SER 204 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 2za5A1 CYS 205 H 0.02 0.21 0.02 -0.55 8.50 8.20 2za5A1 CYS 205 HA 0.02 0.11 0.46 -0.75 4.58 4.41 2za5A1 CYS 205 HB2 0.02 0.07 -0.69 -0.04 2.97 2.33 2za5A1 CYS 205 HB3 0.05 0.32 -0.26 -0.04 2.97 3.03 2za5A1 GLN 206 H 0.06 0.14 0.03 -0.55 8.47 8.14 2za5A1 GLN 206 HA 0.10 0.01 0.47 -0.75 4.36 4.19 2za5A1 GLN 206 HB2 0.07 0.01 0.13 -0.04 2.15 2.31 2za5A1 GLN 206 HB3 0.08 -0.02 0.13 -0.04 2.02 2.17 2za5A1 GLN 206 HG2 0.11 0.08 -0.16 -0.04 2.40 2.39 2za5A1 GLN 206 HG3 0.11 0.01 0.07 -0.04 2.39 2.53 2za5A1 GLN 206 HE21 0.06 -0.00 -0.00 -0.04 6.97 6.99 2za5A1 GLN 206 HE22 0.09 0.04 -0.04 -0.04 7.69 7.74 2za5A1 GLY 207 H 0.14 0.13 0.23 -0.55 8.43 8.39 2za5A1 GLY 207 HA2 0.21 0.24 0.34 -0.51 4.01 4.28 2za5A1 GLY 207 HA3 0.22 0.17 0.80 -0.51 4.01 4.70 2za5A1 ASP 208 H 0.11 0.78 -0.11 -0.55 8.40 8.63 2za5A1 ASP 208 HA 0.12 0.11 0.75 -0.75 4.63 4.86 2za5A1 ASP 208 HB2 0.04 0.03 0.11 -0.04 2.71 2.84 2za5A1 ASP 208 HB3 0.02 0.00 0.03 -0.04 2.70 2.72 2za5A1 SER 209 H 0.10 -0.02 -0.05 -0.55 8.46 7.94 2za5A1 SER 209 HA 0.07 0.05 0.27 -0.75 4.49 4.12 2za5A1 SER 209 HB2 0.10 0.04 0.09 -0.04 3.95 4.14 2za5A1 SER 209 HB3 0.08 0.05 0.00 -0.04 3.93 4.02 2za5A1 GLY 210 H 0.01 0.60 0.27 -0.55 8.43 8.77 2za5A1 GLY 210 HA2 -0.04 -0.11 0.38 -0.51 4.01 3.72 2za5A1 GLY 210 HA3 -0.06 0.23 0.66 -0.51 4.01 4.33 2za5A1 GLY 211 H 0.03 0.41 -0.29 -0.55 8.43 8.04 2za5A1 GLY 211 HA2 0.05 0.08 0.37 -0.51 4.01 4.00 2za5A1 GLY 211 HA3 0.03 0.18 0.40 -0.51 4.01 4.12 2za5A1 PRO 212 HA 0.02 0.23 0.52 -0.51 4.44 4.70 2za5A1 PRO 212 HB2 0.02 -0.03 -0.12 -0.04 2.28 2.12 2za5A1 PRO 212 HB3 0.01 0.03 -0.01 -0.04 2.02 2.02 2za5A1 PRO 212 HG2 0.06 -0.02 0.14 -0.04 2.03 2.16 2za5A1 PRO 212 HG3 0.30 0.04 0.05 -0.04 2.03 2.38 2za5A1 PRO 212 HD2 -0.01 0.20 0.29 -0.04 3.68 4.12 2za5A1 PRO 212 HD3 0.08 0.24 0.20 -0.04 3.65 4.13 2za5A1 LEU 213 H -0.02 0.66 0.28 -0.55 8.37 8.74 2za5A1 LEU 213 HA -0.10 0.29 0.90 -0.75 4.35 4.68 2za5A1 LEU 213 HB2 -0.36 -0.00 -0.07 -0.04 1.64 1.16 2za5A1 LEU 213 HB3 -0.28 -0.14 0.11 -0.04 1.64 1.29 2za5A1 LEU 213 HG -0.28 -0.02 -0.35 -0.04 1.64 0.94 2za5A1 LEU 213 HD13 -0.30 0.05 -0.32 -0.04 0.93 0.32 2za5A1 LEU 213 HD23 -0.81 -0.01 -0.26 -0.04 0.89 -0.22 2za5A1 VAL 214 H -0.00 0.78 0.27 -0.55 8.24 8.74 2za5A1 VAL 214 HA 0.02 0.20 1.31 -0.75 4.13 4.91 2za5A1 VAL 214 HB 0.36 0.01 -0.11 -0.04 2.12 2.35 2za5A1 VAL 214 HG13 -0.15 -0.02 -0.29 -0.04 0.97 0.47 2za5A1 VAL 214 HG23 0.18 0.01 -0.02 -0.04 0.95 1.07 2za5A1 CYS 215 H 0.22 0.61 0.39 -0.55 8.50 9.18 2za5A1 CYS 215 HA 0.44 0.29 1.14 -0.75 4.58 5.69 2za5A1 CYS 215 HB2 0.36 -0.06 0.01 -0.04 2.97 3.24 2za5A1 CYS 215 HB3 0.23 0.08 -0.07 -0.04 2.97 3.17 2za5A1 LYS 216 H 0.04 0.47 0.23 -0.55 8.42 8.61 2za5A1 LYS 216 HA -0.54 0.21 0.72 -0.75 4.32 3.96 2za5A1 LYS 216 HB2 -1.89 0.00 -0.01 -0.04 1.87 -0.07 2za5A1 LYS 216 HB3 -0.39 0.01 0.16 -0.04 1.79 1.53 2za5A1 LYS 216 HG2 -0.34 -0.15 -0.30 -0.04 1.46 0.63 2za5A1 LYS 216 HG3 -0.76 0.07 -0.37 -0.04 1.46 0.35 2za5A1 LYS 216 HD2 -0.38 0.01 -0.05 -0.04 1.69 1.23 2za5A1 LYS 216 HD3 -0.25 -0.06 -0.08 -0.04 1.68 1.25 2za5A1 LYS 216 HE2 -0.55 0.14 -0.14 -0.04 2.99 2.40 2za5A1 LYS 216 HE3 -1.38 -0.01 -0.12 -0.04 2.99 1.45 2za5A1 VAL 217 H -0.13 0.96 0.22 -0.55 8.24 8.74 2za5A1 VAL 217 HA -0.05 0.11 0.94 -0.75 4.13 4.38 2za5A1 VAL 217 HB 0.00 0.08 0.11 -0.04 2.12 2.27 2za5A1 VAL 217 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 2za5A1 VAL 217 HG23 0.06 0.01 -0.28 -0.04 0.95 0.70 2za5A1 ASN 218 H -0.06 0.18 0.10 -0.55 8.53 8.21 2za5A1 ASN 218 HA -0.05 0.02 0.35 -0.75 4.76 4.33 2za5A1 ASN 218 HB2 -0.03 0.14 -0.03 -0.04 2.88 2.91 2za5A1 ASN 218 HB3 -0.03 0.01 0.21 -0.04 2.79 2.95 2za5A1 ASN 218 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 2za5A1 ASN 218 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 2za5A1 GLY 219 H -0.12 0.06 -0.26 -0.55 8.43 7.57 2za5A1 GLY 219 HA2 -0.12 -0.02 0.26 -0.51 4.01 3.62 2za5A1 GLY 219 HA3 -0.06 0.12 0.40 -0.51 4.01 3.96 2za5A1 THR 220 H -0.07 0.55 -0.52 -0.55 8.28 7.68 2za5A1 THR 220 HA 0.02 0.15 0.88 -0.75 4.39 4.68 2za5A1 THR 220 HB 0.02 0.03 0.02 -0.04 4.32 4.35 2za5A1 THR 220 HG23 0.10 0.04 -0.06 -0.04 1.22 1.25 2za5A1 TRP 221 H 0.31 0.16 0.16 -0.55 7.97 8.04 2za5A1 TRP 221 HA 0.14 0.18 0.73 -0.75 4.62 4.92 2za5A1 TRP 221 HB2 0.20 -0.02 0.16 -0.04 3.23 3.53 2za5A1 TRP 221 HB3 0.14 0.01 -0.08 -0.04 3.23 3.26 2za5A1 TRP 221 HD1 0.26 0.03 0.03 -0.04 7.22 7.50 2za5A1 TRP 221 HE1 0.01 0.00 -0.04 -0.04 10.20 10.12 2za5A1 TRP 221 HE3 0.31 0.02 -0.47 -0.04 7.59 7.40 2za5A1 TRP 221 HZ2 -0.08 -0.01 -0.07 -0.04 7.44 7.25 2za5A1 TRP 221 HZ3 0.54 0.10 -0.14 -0.04 7.13 7.58 2za5A1 TRP 221 HH2 0.11 -0.01 -0.11 -0.04 7.19 7.15 2za5A1 LEU 222 H 0.27 0.74 0.38 -0.55 8.37 9.20 2za5A1 LEU 222 HA 0.07 0.41 0.96 -0.75 4.35 5.04 2za5A1 LEU 222 HB2 0.38 -0.09 0.03 -0.04 1.64 1.93 2za5A1 LEU 222 HB3 0.25 0.04 -0.11 -0.04 1.64 1.77 2za5A1 LEU 222 HG 0.12 0.05 -0.17 -0.04 1.64 1.59 2za5A1 LEU 222 HD13 0.08 -0.04 -0.03 -0.04 0.93 0.89 2za5A1 LEU 222 HD23 0.08 0.06 -0.33 -0.04 0.89 0.66 2za5A1 GLN 223 H -0.04 0.56 0.16 -0.55 8.47 8.60 2za5A1 GLN 223 HA -0.10 0.12 0.88 -0.75 4.36 4.51 2za5A1 GLN 223 HB2 -0.21 -0.02 -0.01 -0.04 2.15 1.88 2za5A1 GLN 223 HB3 -0.06 -0.00 0.10 -0.04 2.02 2.02 2za5A1 GLN 223 HG2 -0.05 -0.07 -0.28 -0.04 2.40 1.96 2za5A1 GLN 223 HG3 -0.09 0.06 0.03 -0.04 2.39 2.35 2za5A1 GLN 223 HE21 0.02 0.04 -0.16 -0.04 6.97 6.83 2za5A1 GLN 223 HE22 0.01 0.31 -0.06 -0.04 7.69 7.91 2za5A1 ALA 224 H -0.28 0.39 0.37 -0.55 8.40 8.33 2za5A1 ALA 224 HA -0.62 0.05 0.55 -0.75 4.34 3.56 2za5A1 ALA 224 HB3 -1.29 -0.01 -0.03 -0.04 1.41 0.04 2za5A1 GLY 225 H -0.18 0.41 0.17 -0.55 8.43 8.29 2za5A1 GLY 225 HA2 0.01 0.27 0.94 -0.51 4.01 4.72 2za5A1 GLY 225 HA3 -0.05 -0.03 0.15 -0.51 4.01 3.57 2za5A1 VAL 226 H 0.11 0.48 0.23 -0.55 8.24 8.51 2za5A1 VAL 226 HA 0.09 0.38 0.80 -0.75 4.13 4.64 2za5A1 VAL 226 HB 0.04 -0.10 0.13 -0.04 2.12 2.15 2za5A1 VAL 226 HG13 0.01 0.09 -0.28 -0.04 0.97 0.75 2za5A1 VAL 226 HG23 0.04 0.02 -0.18 -0.04 0.95 0.80 2za5A1 VAL 227 H 0.09 0.70 0.03 -0.55 8.24 8.52 2za5A1 VAL 227 HA -0.46 0.03 0.33 -0.75 4.13 3.27 2za5A1 VAL 227 HB 0.01 -0.17 0.13 -0.04 2.12 2.05 2za5A1 VAL 227 HG13 -0.08 -0.02 -0.41 -0.04 0.97 0.41 2za5A1 VAL 227 HG23 0.08 0.08 -0.16 -0.04 0.95 0.90 2za5A1 SER 228 H -0.31 0.38 0.37 -0.55 8.46 8.35 2za5A1 SER 228 HA 0.22 0.12 1.17 -0.75 4.49 5.25 2za5A1 SER 228 HB2 0.10 0.00 -0.01 -0.04 3.95 4.00 2za5A1 SER 228 HB3 0.08 0.12 0.07 -0.04 3.93 4.16 2za5A1 TRP 229 H -0.17 0.57 0.33 -0.55 7.97 8.16 2za5A1 TRP 229 HA -0.11 0.09 0.40 -0.75 4.62 4.25 2za5A1 TRP 229 HB2 -0.11 -0.06 0.20 -0.04 3.23 3.22 2za5A1 TRP 229 HB3 -0.17 0.08 -0.12 -0.04 3.23 2.97 2za5A1 TRP 229 HD1 -0.09 -0.09 -0.25 -0.04 7.22 6.74 2za5A1 TRP 229 HE1 -0.11 0.04 -0.13 -0.04 10.20 9.96 2za5A1 TRP 229 HE3 -0.04 0.00 -0.05 -0.04 7.59 7.45 2za5A1 TRP 229 HZ2 -0.20 0.12 -0.08 -0.04 7.44 7.24 2za5A1 TRP 229 HZ3 -0.01 0.02 -0.12 -0.04 7.13 6.99 2za5A1 TRP 229 HH2 -0.22 0.03 -0.09 -0.04 7.19 6.87 2za5A1 GLY 230 H 0.44 0.29 0.21 -0.55 8.43 8.82 2za5A1 GLY 230 HA2 -0.61 0.05 0.30 -0.51 4.01 3.24 2za5A1 GLY 230 HA3 -0.19 0.20 0.54 -0.51 4.01 4.06 2za5A1 GLU 231 H 0.13 0.26 0.05 -0.55 8.60 8.49 2za5A1 GLU 231 HA 0.14 0.05 0.94 -0.75 4.29 4.67 2za5A1 GLU 231 HB2 0.18 -0.01 0.06 -0.04 2.09 2.28 2za5A1 GLU 231 HB3 -0.05 0.08 0.12 -0.04 1.99 2.09 2za5A1 GLU 231 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 2za5A1 GLU 231 HG3 0.07 -0.06 0.03 -0.04 2.34 2.34 2za5A1 GLY 232 H 0.06 0.10 0.07 -0.55 8.43 8.11 2za5A1 GLY 232 HA2 0.03 -0.03 0.26 -0.51 4.01 3.76 2za5A1 GLY 232 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2za5A1 CYS 233 H 0.00 0.15 0.09 -0.55 8.50 8.20 2za5A1 CYS 233 HA -0.01 0.24 0.82 -0.75 4.58 4.87 2za5A1 CYS 233 HB2 0.01 -0.11 -0.08 -0.04 2.97 2.75 2za5A1 CYS 233 HB3 0.00 0.17 -0.20 -0.04 2.97 2.90 2za5A1 ALA 234 H -0.02 0.18 0.02 -0.55 8.40 8.04 2za5A1 ALA 234 HA -0.03 0.18 0.18 -0.75 4.34 3.91 2za5A1 ALA 234 HB3 -0.02 0.01 -0.27 -0.04 1.41 1.09 2za5A1 GLN 235 H -0.04 0.12 -0.52 -0.55 8.47 7.48 2za5A1 GLN 235 HA -0.04 0.15 0.71 -0.75 4.36 4.43 2za5A1 GLN 235 HB2 -0.07 0.12 -0.10 -0.04 2.15 2.06 2za5A1 GLN 235 HB3 -0.06 0.04 -0.03 -0.04 2.02 1.93 2za5A1 GLN 235 HG2 -0.02 -0.09 -0.17 -0.04 2.40 2.08 2za5A1 GLN 235 HG3 -0.02 -0.05 -0.10 -0.04 2.39 2.17 2za5A1 GLN 235 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2za5A1 GLN 235 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2za5A1 PRO 236 HA -0.06 -0.07 0.38 -0.51 4.44 4.18 2za5A1 PRO 236 HB2 -0.06 0.06 0.04 -0.04 2.28 2.28 2za5A1 PRO 236 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.98 2za5A1 PRO 236 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2za5A1 PRO 236 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2za5A1 PRO 236 HD2 -0.05 0.09 0.16 -0.04 3.68 3.85 2za5A1 PRO 236 HD3 -0.04 0.21 0.23 -0.04 3.65 4.01 2za5A1 ASN 237 H -0.08 0.04 0.12 -0.55 8.53 8.06 2za5A1 ASN 237 HA -0.10 -0.07 0.30 -0.75 4.76 4.13 2za5A1 ASN 237 HB2 -0.13 0.27 -0.08 -0.04 2.88 2.91 2za5A1 ASN 237 HB3 -0.12 0.20 0.24 -0.04 2.79 3.06 2za5A1 ASN 237 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 2za5A1 ASN 237 HD22 -0.06 0.10 -0.16 -0.04 7.74 7.58 2za5A1 ARG 238 H -0.16 0.24 -0.45 -0.55 8.46 7.53 2za5A1 ARG 238 HA -0.87 0.15 0.68 -0.75 4.34 3.55 2za5A1 ARG 238 HB2 -0.17 -0.02 -0.12 -0.04 1.90 1.55 2za5A1 ARG 238 HB3 -0.25 -0.12 0.08 -0.04 1.80 1.48 2za5A1 ARG 238 HG2 -0.28 0.18 -0.64 -0.04 1.67 0.89 2za5A1 ARG 238 HG3 -0.20 -0.09 -0.16 -0.04 1.67 1.18 2za5A1 ARG 238 HD2 -0.79 -0.20 0.02 -0.04 3.22 2.21 2za5A1 ARG 238 HD3 -1.13 0.30 0.05 -0.04 3.22 2.40 2za5A1 PRO 239 HA -0.01 0.03 0.34 -0.51 4.44 4.28 2za5A1 PRO 239 HB2 0.05 0.00 -0.14 -0.04 2.28 2.16 2za5A1 PRO 239 HB3 0.01 0.11 -0.10 -0.04 2.02 1.99 2za5A1 PRO 239 HG2 0.05 -0.02 -0.05 -0.04 2.03 1.97 2za5A1 PRO 239 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2za5A1 PRO 239 HD2 0.13 0.15 -0.07 -0.04 3.68 3.85 2za5A1 PRO 239 HD3 -0.10 -0.02 -0.46 -0.04 3.65 3.02 2za5A1 GLY 240 H 0.01 0.21 0.30 -0.55 8.43 8.40 2za5A1 GLY 240 HA2 -0.16 0.08 0.63 -0.51 4.01 4.06 2za5A1 GLY 240 HA3 -0.05 -0.07 0.42 -0.51 4.01 3.80 2za5A1 ILE 241 H -0.47 0.63 0.41 -0.55 8.25 8.28 2za5A1 ILE 241 HA -0.16 0.28 1.09 -0.75 4.18 4.63 2za5A1 ILE 241 HB -1.42 -0.07 -0.03 -0.04 1.89 0.32 2za5A1 ILE 241 HG12 -0.49 -0.01 -0.17 -0.04 1.49 0.77 2za5A1 ILE 241 HG13 -0.59 0.17 -0.32 -0.04 1.21 0.43 2za5A1 ILE 241 HG23 -0.26 -0.01 -0.13 -0.04 0.93 0.48 2za5A1 ILE 241 HD13 -1.78 -0.03 -0.14 -0.04 0.88 -1.10 2za5A1 TYR 242 H 0.13 0.77 0.39 -0.55 8.29 9.03 2za5A1 TYR 242 HA -0.02 0.12 0.98 -0.75 4.56 4.88 2za5A1 TYR 242 HB2 -0.06 0.01 -0.08 -0.04 3.06 2.89 2za5A1 TYR 242 HB3 -0.04 -0.01 -0.14 -0.04 2.98 2.75 2za5A1 TYR 242 HD2 -0.07 0.09 -0.44 -0.04 7.15 6.68 2za5A1 TYR 242 HE2 -0.07 0.09 -0.22 -0.04 6.85 6.61 2za5A1 THR 243 H 0.09 0.56 0.29 -0.55 8.28 8.67 2za5A1 THR 243 HA 0.09 0.12 0.82 -0.75 4.39 4.66 2za5A1 THR 243 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 2za5A1 THR 243 HG23 0.03 0.00 -0.18 -0.04 1.22 1.03 2za5A1 ARG 244 H 0.10 0.80 0.29 -0.55 8.46 9.09 2za5A1 ARG 244 HA 0.08 0.17 0.53 -0.75 4.34 4.36 2za5A1 ARG 244 HB2 0.08 0.05 -0.43 -0.04 1.90 1.55 2za5A1 ARG 244 HB3 0.13 -0.12 0.11 -0.04 1.80 1.87 2za5A1 ARG 244 HG2 0.16 -0.20 -0.06 -0.04 1.67 1.53 2za5A1 ARG 244 HG3 0.12 0.06 -0.03 -0.04 1.67 1.78 2za5A1 ARG 244 HD2 0.08 0.28 -0.11 -0.04 3.22 3.44 2za5A1 ARG 244 HD3 0.13 0.06 0.07 -0.04 3.22 3.44 2za5A1 VAL 245 H 0.07 0.61 0.22 -0.55 8.24 8.59 2za5A1 VAL 245 HA 0.19 -0.01 0.20 -0.75 4.13 3.76 2za5A1 VAL 245 HB 0.07 0.19 0.01 -0.04 2.12 2.34 2za5A1 VAL 245 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 2za5A1 VAL 245 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.70 2za5A1 THR 246 H 0.18 0.20 -0.11 -0.55 8.28 8.00 2za5A1 THR 246 HA 0.11 0.05 0.31 -0.75 4.39 4.11 2za5A1 THR 246 HB 0.07 0.04 0.03 -0.04 4.32 4.42 2za5A1 THR 246 HG23 0.18 0.07 -0.05 -0.04 1.22 1.38 2za5A1 TYR 247 H 0.19 0.24 -0.37 -0.55 8.29 7.80 2za5A1 TYR 247 HA -0.12 0.00 0.27 -0.75 4.56 3.96 2za5A1 TYR 247 HB2 -0.09 0.04 0.15 -0.04 3.06 3.11 2za5A1 TYR 247 HB3 -0.30 0.14 0.11 -0.04 2.98 2.89 2za5A1 TYR 247 HD2 -0.95 0.09 -0.17 -0.04 7.15 6.07 2za5A1 TYR 247 HE2 -0.22 -0.03 -0.04 -0.04 6.85 6.51 2za5A1 TYR 248 H 0.23 0.57 -0.43 -0.55 8.29 8.11 2za5A1 TYR 248 HA 0.20 0.10 0.83 -0.75 4.56 4.93 2za5A1 TYR 248 HB2 0.15 0.14 0.02 -0.04 3.06 3.33 2za5A1 TYR 248 HB3 0.28 -0.09 0.14 -0.04 2.98 3.26 2za5A1 TYR 248 HD2 0.05 0.09 -0.05 -0.04 7.15 7.20 2za5A1 TYR 248 HE2 -0.38 0.01 0.02 -0.04 6.85 6.46 2za5A1 LEU 249 H 0.07 0.54 -0.09 -0.55 8.37 8.35 2za5A1 LEU 249 HA -0.11 0.09 0.44 -0.75 4.35 4.02 2za5A1 LEU 249 HB2 0.01 0.01 0.16 -0.04 1.64 1.79 2za5A1 LEU 249 HB3 -0.11 -0.02 0.01 -0.04 1.64 1.48 2za5A1 LEU 249 HG 0.05 0.12 0.08 -0.04 1.64 1.86 2za5A1 LEU 249 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 2za5A1 LEU 249 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 2za5A1 ASP 250 H 0.07 0.17 -0.08 -0.55 8.40 8.02 2za5A1 ASP 250 HA 0.13 0.11 0.39 -0.75 4.63 4.51 2za5A1 ASP 250 HB2 0.12 -0.01 0.05 -0.04 2.71 2.83 2za5A1 ASP 250 HB3 0.10 0.03 -0.03 -0.04 2.70 2.77 2za5A1 TRP 251 H 0.39 0.08 -0.31 -0.55 7.97 7.59 2za5A1 TRP 251 HA 0.10 0.08 0.46 -0.75 4.62 4.51 2za5A1 TRP 251 HB2 0.28 -0.05 0.07 -0.04 3.23 3.49 2za5A1 TRP 251 HB3 0.31 0.11 0.10 -0.04 3.23 3.70 2za5A1 TRP 251 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.16 2za5A1 TRP 251 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 2za5A1 TRP 251 HE3 0.14 0.08 -0.18 -0.04 7.59 7.59 2za5A1 TRP 251 HZ2 -0.10 0.01 -0.50 -0.04 7.44 6.82 2za5A1 TRP 251 HZ3 -0.00 0.01 -0.27 -0.04 7.13 6.83 2za5A1 TRP 251 HH2 -0.06 0.09 -0.14 -0.04 7.19 7.04 2za5A1 ILE 252 H 0.32 0.59 -0.06 -0.55 8.25 8.55 2za5A1 ILE 252 HA -0.17 -0.00 0.38 -0.75 4.18 3.63 2za5A1 ILE 252 HB -0.13 0.09 0.17 -0.04 1.89 1.97 2za5A1 ILE 252 HG12 0.28 -0.07 -0.02 -0.04 1.49 1.64 2za5A1 ILE 252 HG13 0.39 0.24 0.06 -0.04 1.21 1.87 2za5A1 ILE 252 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.68 2za5A1 ILE 252 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 2za5A1 HIS 253 H -0.06 0.60 -0.17 -0.55 8.41 8.23 2za5A1 HIS 253 HA -0.13 0.21 0.40 -0.75 4.63 4.35 2za5A1 HIS 253 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.31 2za5A1 HIS 253 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.12 2za5A1 HIS 253 HD2 -0.05 0.12 -0.03 -0.04 6.97 6.97 2za5A1 HIS 253 HE1 0.02 -0.09 -0.02 -0.04 7.75 7.62 2za5A1 HIS 254 H -0.01 0.30 -0.46 -0.55 8.41 7.70 2za5A1 HIS 254 HA -0.22 0.01 0.48 -0.75 4.63 4.14 2za5A1 HIS 254 HB2 -0.19 0.00 0.13 -0.04 3.26 3.17 2za5A1 HIS 254 HB3 -0.50 0.18 0.11 -0.04 3.20 2.95 2za5A1 HIS 254 HD2 -0.16 -0.04 0.03 -0.04 6.97 6.75 2za5A1 HIS 254 HE1 -0.41 -0.04 -0.03 -0.04 7.75 7.22 2za5A1 TYR 255 H -0.27 0.34 -0.38 -0.55 8.29 7.42 2za5A1 TYR 255 HA -0.42 0.13 0.82 -0.75 4.56 4.34 2za5A1 TYR 255 HB2 -0.78 0.10 0.06 -0.04 3.06 2.40 2za5A1 TYR 255 HB3 -0.96 -0.07 -0.07 -0.04 2.98 1.83 2za5A1 TYR 255 HD2 -0.56 0.15 -0.03 -0.04 7.15 6.68 2za5A1 TYR 255 HE2 -0.51 -0.05 -0.06 -0.04 6.85 6.19 2za5A1 VAL 256 H -0.41 0.41 0.12 -0.55 8.24 7.82 2za5A1 VAL 256 HA -1.10 0.13 0.74 -0.75 4.13 3.16 2za5A1 VAL 256 HB -0.31 0.01 0.03 -0.04 2.12 1.82 2za5A1 VAL 256 HG13 -0.37 0.05 -0.19 -0.04 0.97 0.42 2za5A1 VAL 256 HG23 -1.02 -0.03 -0.11 -0.04 0.95 -0.26 2za5A1 PRO 257 HA -0.12 0.03 0.18 -0.51 4.44 4.02 2za5A1 PRO 257 HB2 -0.04 -0.06 0.06 -0.04 2.28 2.20 2za5A1 PRO 257 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 2za5A1 PRO 257 HG2 -0.10 -0.07 0.05 -0.04 2.03 1.87 2za5A1 PRO 257 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 2za5A1 PRO 257 HD2 -0.68 -0.02 0.16 -0.04 3.68 3.09 2za5A1 PRO 257 HD3 -0.28 0.33 0.21 -0.04 3.65 3.86