============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 2 1.000 17.978 8.808 98.253 -99.200 -91.000 TYR 9 0.840 4.957 22.283 87.712 -99.200 -91.000 HIS 17 0.900 4.420 28.425 77.256 -99.200 -91.000 TYR 25 0.840 5.385 8.693 77.371 -99.200 -91.000 HIS 26 0.900 11.998 15.392 81.454 -99.200 -91.000 TYR 27 0.840 6.729 13.678 88.524 -99.200 -91.000 HIS 30 0.900 12.598 9.593 79.995 -99.200 -91.000 HIS 31 0.900 12.432 13.236 88.920 -99.200 -91.000 TYR 34 0.840 16.439 9.410 85.122 -99.200 -91.000 PHE 47 1.000 27.699 5.463 97.729 -99.200 -91.000 PHE 64 1.000 27.915 12.015 89.460 -99.200 -91.000 HIS 69 0.900 19.589 11.606 84.391 -99.200 -91.000 TRP 71 1.040 19.988 17.954 94.053 -99.200 -91.000 TRP6 71 1.020 20.483 19.879 92.769 -99.200 -91.000 HIS 73 0.900 15.667 14.354 85.203 -99.200 -91.000 PHE 75 1.000 18.143 23.692 90.658 -99.200 -91.000 TYR 76 0.840 13.353 20.508 83.321 -99.200 -91.000 TRP 77 1.040 10.350 17.381 87.372 -99.200 -91.000 TRP6 77 1.020 9.764 17.575 85.083 -99.200 -91.000 PHE 100 1.000 25.299 36.177 83.340 -99.200 -91.000 PHE 103 1.000 15.880 38.121 81.413 -99.200 -91.000 PHE 106 1.000 20.582 34.473 82.522 -99.200 -91.000 PHE 110 1.000 20.061 29.099 80.900 -99.200 -91.000 PHE 118 1.000 27.513 16.764 69.398 -99.200 -91.000 TRP 122 1.040 21.072 17.754 83.187 -99.200 -91.000 TRP6 122 1.020 18.857 17.925 83.997 -99.200 -91.000 TRP 124 1.040 23.704 22.879 85.155 -99.200 -91.000 TRP6 124 1.020 22.338 21.856 86.783 -99.200 -91.000 TRP 158 1.040 19.978 14.123 79.539 -99.200 -91.000 TRP6 158 1.020 20.365 11.790 79.538 -99.200 -91.000 HIS 160 0.900 14.897 12.746 79.029 -99.200 -91.000 TYR 162 0.840 14.949 18.940 72.783 -99.200 -91.000 TYR 163 0.840 13.019 14.206 68.629 -99.200 -91.000 TYR 166 0.840 8.734 22.915 72.080 -99.200 -91.000 TYR 173 0.840 13.365 22.274 76.165 -99.200 -91.000 HIS 176 0.900 6.832 27.776 73.120 -99.200 -91.000 PHE 177 1.000 14.363 27.234 80.794 -99.200 -91.000 TRP 178 1.040 14.642 31.823 77.646 -99.200 -91.000 TRP6 178 1.020 16.001 32.156 79.555 -99.200 -91.000 TRP 183 1.040 12.113 34.841 86.248 -99.200 -91.000 TRP6 183 1.020 14.356 34.375 85.653 -99.200 -91.000 PHE 185 1.000 14.014 25.897 92.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1za5A1 SER 1 HA -0.03 -0.12 0.22 -0.75 4.49 3.81 1za5A1 SER 1 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.89 1za5A1 SER 1 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.86 1za5A1 PHE 2 H 0.18 0.04 0.08 -0.55 8.34 8.08 1za5A1 PHE 2 HA 0.03 0.11 0.61 -0.75 4.62 4.63 1za5A1 PHE 2 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 1za5A1 PHE 2 HB3 0.05 0.04 0.03 -0.04 3.06 3.13 1za5A1 PHE 2 HD2 0.06 -0.01 -0.01 -0.04 7.28 7.28 1za5A1 PHE 2 HE2 0.07 -0.10 -0.05 -0.04 7.38 7.26 1za5A1 PHE 2 HZ 0.07 0.17 -0.23 -0.04 7.32 7.29 1za5A1 GLU 3 H 0.16 0.20 0.18 -0.55 8.60 8.59 1za5A1 GLU 3 HA 0.04 0.16 0.81 -0.75 4.29 4.54 1za5A1 GLU 3 HB2 0.03 -0.02 -0.07 -0.04 2.09 1.99 1za5A1 GLU 3 HB3 0.00 -0.00 -0.00 -0.04 1.99 1.95 1za5A1 GLU 3 HG2 0.01 0.06 -0.22 -0.04 2.34 2.14 1za5A1 GLU 3 HG3 0.01 0.09 -0.35 -0.04 2.34 2.05 1za5A1 LEU 4 H -0.05 0.13 0.07 -0.55 8.37 7.97 1za5A1 LEU 4 HA -0.14 0.12 0.54 -0.75 4.35 4.12 1za5A1 LEU 4 HB2 -0.23 -0.03 0.05 -0.04 1.64 1.39 1za5A1 LEU 4 HB3 -0.17 -0.05 0.13 -0.04 1.64 1.51 1za5A1 LEU 4 HG -0.32 0.20 -0.24 -0.04 1.64 1.24 1za5A1 LEU 4 HD13 -0.84 -0.00 -0.14 -0.04 0.93 -0.09 1za5A1 LEU 4 HD23 -0.73 -0.03 -0.07 -0.04 0.89 0.01 1za5A1 PRO 5 HA 0.02 -0.02 0.40 -0.51 4.44 4.33 1za5A1 PRO 5 HB2 0.08 0.05 -0.00 -0.04 2.28 2.37 1za5A1 PRO 5 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1za5A1 PRO 5 HG2 0.10 -0.00 0.08 -0.04 2.03 2.17 1za5A1 PRO 5 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 1za5A1 PRO 5 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 1za5A1 PRO 5 HD3 0.03 0.36 0.41 -0.04 3.65 4.41 1za5A1 ALA 6 H -0.01 0.04 0.13 -0.55 8.40 8.01 1za5A1 ALA 6 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1za5A1 ALA 6 HB3 -0.07 0.00 0.06 -0.04 1.41 1.37 1za5A1 LEU 7 H -0.34 0.02 0.14 -0.55 8.37 7.64 1za5A1 LEU 7 HA -0.68 0.13 0.43 -0.75 4.35 3.48 1za5A1 LEU 7 HB2 -1.25 -0.05 0.13 -0.04 1.64 0.42 1za5A1 LEU 7 HB3 -0.59 0.05 0.10 -0.04 1.64 1.16 1za5A1 LEU 7 HG -1.22 -0.05 -0.01 -0.04 1.64 0.32 1za5A1 LEU 7 HD13 -1.42 0.00 0.03 -0.04 0.93 -0.50 1za5A1 LEU 7 HD23 -0.47 0.02 -0.11 -0.04 0.89 0.29 1za5A1 PRO 8 HA -0.26 0.07 0.43 -0.51 4.44 4.17 1za5A1 PRO 8 HB2 -0.37 0.09 0.03 -0.04 2.28 1.99 1za5A1 PRO 8 HB3 -0.17 -0.01 0.14 -0.04 2.02 1.94 1za5A1 PRO 8 HG2 -0.21 0.10 -0.12 -0.04 2.03 1.76 1za5A1 PRO 8 HG3 -0.22 0.04 0.02 -0.04 2.03 1.83 1za5A1 PRO 8 HD2 -0.99 0.10 0.15 -0.04 3.68 2.90 1za5A1 PRO 8 HD3 -0.42 0.14 0.21 -0.04 3.65 3.54 1za5A1 TYR 9 H -0.93 0.15 -0.42 -0.55 8.29 6.54 1za5A1 TYR 9 HA -0.09 0.12 0.62 -0.75 4.56 4.45 1za5A1 TYR 9 HB2 -0.08 -0.11 0.09 -0.04 3.06 2.91 1za5A1 TYR 9 HB3 -0.08 0.12 0.01 -0.04 2.98 3.00 1za5A1 TYR 9 HD2 -0.12 0.13 -0.24 -0.04 7.15 6.88 1za5A1 TYR 9 HE2 -0.15 0.19 -0.00 -0.04 6.85 6.85 1za5A1 ALA 10 H 0.08 0.13 0.14 -0.55 8.40 8.19 1za5A1 ALA 10 HA -0.05 0.13 0.46 -0.75 4.34 4.13 1za5A1 ALA 10 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1za5A1 LYS 11 H -0.05 0.17 0.19 -0.55 8.42 8.17 1za5A1 LYS 11 HA -0.08 0.15 0.38 -0.75 4.32 4.02 1za5A1 LYS 11 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 1za5A1 LYS 11 HB3 -0.04 0.01 0.12 -0.04 1.79 1.84 1za5A1 LYS 11 HG2 -0.07 -0.03 0.16 -0.04 1.46 1.48 1za5A1 LYS 11 HG3 -0.05 0.03 0.06 -0.04 1.46 1.47 1za5A1 LYS 11 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.53 1za5A1 LYS 11 HD3 -0.21 0.05 0.02 -0.04 1.68 1.50 1za5A1 LYS 11 HE2 -0.10 0.01 0.04 -0.04 2.99 2.90 1za5A1 LYS 11 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1za5A1 ASP 12 H -0.01 0.07 -0.29 -0.55 8.40 7.62 1za5A1 ASP 12 HA 0.00 0.17 0.90 -0.75 4.63 4.95 1za5A1 ASP 12 HB2 -0.01 0.02 0.18 -0.04 2.71 2.85 1za5A1 ASP 12 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1za5A1 ALA 13 H 0.01 0.48 -0.34 -0.55 8.40 8.01 1za5A1 ALA 13 HA -0.03 0.10 0.44 -0.75 4.34 4.09 1za5A1 ALA 13 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 1za5A1 LEU 14 H -0.06 0.09 -0.31 -0.55 8.37 7.55 1za5A1 LEU 14 HA -0.07 0.21 0.58 -0.75 4.35 4.32 1za5A1 LEU 14 HB2 0.03 0.12 -0.03 -0.04 1.64 1.72 1za5A1 LEU 14 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 1za5A1 LEU 14 HG -0.33 -0.05 -0.12 -0.04 1.64 1.10 1za5A1 LEU 14 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1za5A1 LEU 14 HD23 -0.59 0.04 -0.29 -0.04 0.89 0.01 1za5A1 ALA 15 H -0.02 0.16 -0.41 -0.55 8.40 7.58 1za5A1 ALA 15 HA -0.03 -0.10 0.19 -0.75 4.34 3.65 1za5A1 ALA 15 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1za5A1 PRO 16 HA -0.10 -0.06 0.23 -0.51 4.44 4.00 1za5A1 PRO 16 HB2 -0.15 0.04 0.09 -0.04 2.28 2.22 1za5A1 PRO 16 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1za5A1 PRO 16 HG2 -0.39 0.07 -0.07 -0.04 2.03 1.60 1za5A1 PRO 16 HG3 -0.14 0.02 0.05 -0.04 2.03 1.91 1za5A1 PRO 16 HD2 -0.46 0.16 0.36 -0.04 3.68 3.70 1za5A1 PRO 16 HD3 -0.15 0.07 0.10 -0.04 3.65 3.63 1za5A1 HIS 17 H -0.30 0.37 -0.06 -0.55 8.41 7.88 1za5A1 HIS 17 HA 0.04 0.03 0.45 -0.75 4.63 4.40 1za5A1 HIS 17 HB2 0.09 0.18 0.08 -0.04 3.26 3.57 1za5A1 HIS 17 HB3 0.21 0.02 -0.00 -0.04 3.20 3.38 1za5A1 HIS 17 HD2 0.03 0.11 -0.10 -0.04 6.97 6.96 1za5A1 HIS 17 HE1 0.17 -0.05 -0.00 -0.04 7.75 7.83 1za5A1 ILE 18 H 0.13 0.45 -0.32 -0.55 8.25 7.97 1za5A1 ILE 18 HA 0.24 0.10 0.63 -0.75 4.18 4.40 1za5A1 ILE 18 HB 0.20 -0.02 -0.03 -0.04 1.89 2.00 1za5A1 ILE 18 HG12 0.46 0.07 0.01 -0.04 1.49 2.00 1za5A1 ILE 18 HG13 0.33 0.00 -0.55 -0.04 1.21 0.95 1za5A1 ILE 18 HG23 0.33 0.00 -0.13 -0.04 0.93 1.09 1za5A1 ILE 18 HD13 0.38 -0.00 -0.06 -0.04 0.88 1.16 1za5A1 SER 19 H 0.08 0.15 0.01 -0.55 8.46 8.15 1za5A1 SER 19 HA 0.02 0.15 0.43 -0.75 4.49 4.33 1za5A1 SER 19 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1za5A1 SER 19 HB3 -0.02 0.20 0.07 -0.04 3.93 4.15 1za5A1 ALA 20 H 0.02 0.20 0.19 -0.55 8.40 8.27 1za5A1 ALA 20 HA 0.03 0.38 0.48 -0.75 4.34 4.49 1za5A1 ALA 20 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1za5A1 GLU 21 H 0.06 0.07 -0.21 -0.55 8.60 7.97 1za5A1 GLU 21 HA 0.13 0.13 0.45 -0.75 4.29 4.24 1za5A1 GLU 21 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 1za5A1 GLU 21 HB3 0.09 -0.00 -0.01 -0.04 1.99 2.02 1za5A1 GLU 21 HG2 0.27 -0.02 -0.11 -0.04 2.34 2.45 1za5A1 GLU 21 HG3 0.24 0.03 0.03 -0.04 2.34 2.60 1za5A1 THR 22 H 0.13 0.09 -0.32 -0.55 8.28 7.63 1za5A1 THR 22 HA 0.23 0.05 0.41 -0.75 4.39 4.32 1za5A1 THR 22 HB 0.21 0.18 0.07 -0.04 4.32 4.74 1za5A1 THR 22 HG23 0.35 0.06 -0.07 -0.04 1.22 1.52 1za5A1 ILE 23 H 0.15 0.42 -0.22 -0.55 8.25 8.05 1za5A1 ILE 23 HA 0.16 0.01 0.42 -0.75 4.18 4.02 1za5A1 ILE 23 HB 0.01 0.09 0.20 -0.04 1.89 2.15 1za5A1 ILE 23 HG12 0.10 0.16 0.01 -0.04 1.49 1.73 1za5A1 ILE 23 HG13 -0.00 0.13 0.06 -0.04 1.21 1.36 1za5A1 ILE 23 HG23 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1za5A1 ILE 23 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1za5A1 GLU 24 H 0.09 0.55 -0.17 -0.55 8.60 8.52 1za5A1 GLU 24 HA -0.02 -0.00 0.37 -0.75 4.29 3.88 1za5A1 GLU 24 HB2 -0.01 0.04 0.16 -0.04 2.09 2.23 1za5A1 GLU 24 HB3 0.04 0.16 0.19 -0.04 1.99 2.34 1za5A1 GLU 24 HG2 -0.46 0.00 -0.22 -0.04 2.34 1.62 1za5A1 GLU 24 HG3 -0.16 -0.01 0.04 -0.04 2.34 2.16 1za5A1 TYR 25 H 0.30 0.39 -0.34 -0.55 8.29 8.10 1za5A1 TYR 25 HA 0.03 0.11 0.72 -0.75 4.56 4.67 1za5A1 TYR 25 HB2 0.13 0.08 0.17 -0.04 3.06 3.39 1za5A1 TYR 25 HB3 0.12 -0.04 -0.01 -0.04 2.98 3.01 1za5A1 TYR 25 HD2 0.01 0.17 0.02 -0.04 7.15 7.31 1za5A1 TYR 25 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1za5A1 HIS 26 H 0.46 0.85 0.19 -0.55 8.41 9.37 1za5A1 HIS 26 HA 0.28 -0.05 0.40 -0.75 4.63 4.51 1za5A1 HIS 26 HB2 0.39 0.09 0.14 -0.04 3.26 3.84 1za5A1 HIS 26 HB3 0.69 -0.01 0.07 -0.04 3.20 3.92 1za5A1 HIS 26 HD2 0.01 -0.09 0.07 -0.04 6.97 6.92 1za5A1 HIS 26 HE1 -0.36 0.02 -0.00 -0.04 7.75 7.37 1za5A1 TYR 27 H 0.35 0.47 0.05 -0.55 8.29 8.61 1za5A1 TYR 27 HA 0.37 0.08 0.74 -0.75 4.56 4.99 1za5A1 TYR 27 HB2 -0.98 -0.01 0.07 -0.04 3.06 2.10 1za5A1 TYR 27 HB3 -0.31 0.12 0.18 -0.04 2.98 2.92 1za5A1 TYR 27 HD2 -0.26 -0.02 -0.08 -0.04 7.15 6.76 1za5A1 TYR 27 HE2 -0.20 0.09 -0.08 -0.04 6.85 6.62 1za5A1 GLY 28 H 0.10 0.44 -0.01 -0.55 8.43 8.41 1za5A1 GLY 28 HA2 -0.26 0.00 0.34 -0.51 4.01 3.58 1za5A1 GLY 28 HA3 -0.09 0.14 0.37 -0.51 4.01 3.92 1za5A1 LYS 29 H -0.04 0.27 -0.35 -0.55 8.42 7.74 1za5A1 LYS 29 HA -0.18 0.20 1.05 -0.75 4.32 4.63 1za5A1 LYS 29 HB2 -0.13 0.08 0.23 -0.04 1.87 2.02 1za5A1 LYS 29 HB3 -0.20 -0.06 0.02 -0.04 1.79 1.51 1za5A1 LYS 29 HG2 -0.19 0.04 -0.11 -0.04 1.46 1.16 1za5A1 LYS 29 HG3 -0.26 0.18 -0.04 -0.04 1.46 1.29 1za5A1 LYS 29 HD2 -0.22 -0.06 -0.01 -0.04 1.69 1.36 1za5A1 LYS 29 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1za5A1 LYS 29 HE2 -0.23 0.02 -0.05 -0.04 2.99 2.69 1za5A1 LYS 29 HE3 -0.62 0.00 -0.09 -0.04 2.99 2.24 1za5A1 HIS 30 H -0.03 0.67 0.18 -0.55 8.41 8.69 1za5A1 HIS 30 HA -0.45 0.01 0.42 -0.75 4.63 3.86 1za5A1 HIS 30 HB2 -0.09 0.28 0.33 -0.04 3.26 3.74 1za5A1 HIS 30 HB3 -0.50 -0.03 0.01 -0.04 3.20 2.63 1za5A1 HIS 30 HD2 -0.27 -0.00 0.00 -0.04 6.97 6.66 1za5A1 HIS 30 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 1za5A1 HIS 31 H 0.02 0.59 0.09 -0.55 8.41 8.56 1za5A1 HIS 31 HA -0.27 -0.01 0.39 -0.75 4.63 3.98 1za5A1 HIS 31 HB2 0.17 0.09 0.26 -0.04 3.26 3.75 1za5A1 HIS 31 HB3 -0.15 0.23 0.17 -0.04 3.20 3.41 1za5A1 HIS 31 HD2 0.12 -0.11 0.07 -0.04 6.97 7.00 1za5A1 HIS 31 HE1 0.50 0.02 -0.14 -0.04 7.75 8.08 1za5A1 GLN 32 H -0.23 0.34 -0.39 -0.55 8.47 7.65 1za5A1 GLN 32 HA -0.23 -0.01 0.35 -0.75 4.36 3.71 1za5A1 GLN 32 HB2 -0.29 0.06 0.04 -0.04 2.15 1.92 1za5A1 GLN 32 HB3 -0.21 0.13 -0.07 -0.04 2.02 1.83 1za5A1 GLN 32 HG2 -0.15 0.05 0.02 -0.04 2.40 2.28 1za5A1 GLN 32 HG3 -0.13 -0.07 -0.26 -0.04 2.39 1.89 1za5A1 GLN 32 HE21 -0.08 -0.02 0.04 -0.04 6.97 6.86 1za5A1 GLN 32 HE22 -0.09 -0.10 0.08 -0.04 7.69 7.55 1za5A1 THR 33 H -0.29 0.51 -0.37 -0.55 8.28 7.58 1za5A1 THR 33 HA -0.11 -0.01 0.45 -0.75 4.39 3.96 1za5A1 THR 33 HB -0.40 0.15 0.18 -0.04 4.32 4.22 1za5A1 THR 33 HG23 -0.06 -0.04 -0.05 -0.04 1.22 1.02 1za5A1 TYR 34 H -0.46 0.52 -0.08 -0.55 8.29 7.72 1za5A1 TYR 34 HA 0.02 -0.03 0.42 -0.75 4.56 4.22 1za5A1 TYR 34 HB2 0.04 0.12 0.03 -0.04 3.06 3.21 1za5A1 TYR 34 HB3 0.05 -0.02 0.08 -0.04 2.98 3.05 1za5A1 TYR 34 HD2 -0.15 -0.01 -0.07 -0.04 7.15 6.87 1za5A1 TYR 34 HE2 -0.67 -0.04 -0.10 -0.04 6.85 6.00 1za5A1 VAL 35 H 0.04 0.45 -0.32 -0.55 8.24 7.87 1za5A1 VAL 35 HA 0.06 0.01 0.37 -0.75 4.13 3.82 1za5A1 VAL 35 HB -0.04 0.21 0.12 -0.04 2.12 2.38 1za5A1 VAL 35 HG13 0.06 -0.06 -0.34 -0.04 0.97 0.59 1za5A1 VAL 35 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.84 1za5A1 THR 36 H -0.01 0.50 -0.06 -0.55 8.28 8.16 1za5A1 THR 36 HA 0.03 0.04 0.44 -0.75 4.39 4.15 1za5A1 THR 36 HB -0.02 0.07 0.16 -0.04 4.32 4.49 1za5A1 THR 36 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1za5A1 ASN 37 H 0.04 0.76 -0.08 -0.55 8.53 8.71 1za5A1 ASN 37 HA 0.05 -0.02 0.36 -0.75 4.76 4.40 1za5A1 ASN 37 HB2 0.11 0.09 0.18 -0.04 2.88 3.22 1za5A1 ASN 37 HB3 0.08 -0.08 -0.02 -0.04 2.79 2.73 1za5A1 ASN 37 HD21 0.10 -0.05 -0.07 -0.04 7.03 6.97 1za5A1 ASN 37 HD22 0.20 -0.05 -0.06 -0.04 7.74 7.79 1za5A1 LEU 38 H 0.06 0.60 -0.27 -0.55 8.37 8.21 1za5A1 LEU 38 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 1za5A1 LEU 38 HB2 -0.04 0.01 -0.01 -0.04 1.64 1.56 1za5A1 LEU 38 HB3 0.00 0.15 0.12 -0.04 1.64 1.88 1za5A1 LEU 38 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 1za5A1 LEU 38 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.76 1za5A1 LEU 38 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 1za5A1 ASN 39 H 0.10 0.56 -0.08 -0.55 8.53 8.56 1za5A1 ASN 39 HA 0.17 -0.02 0.42 -0.75 4.76 4.58 1za5A1 ASN 39 HB2 0.08 0.10 0.19 -0.04 2.88 3.21 1za5A1 ASN 39 HB3 0.08 -0.04 0.03 -0.04 2.79 2.83 1za5A1 ASN 39 HD21 0.13 0.52 0.08 -0.04 7.03 7.72 1za5A1 ASN 39 HD22 0.07 -0.07 -0.02 -0.04 7.74 7.69 1za5A1 ASN 40 H 0.06 0.61 -0.13 -0.55 8.53 8.52 1za5A1 ASN 40 HA 0.05 0.00 0.40 -0.75 4.76 4.46 1za5A1 ASN 40 HB2 0.04 0.12 0.15 -0.04 2.88 3.15 1za5A1 ASN 40 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 1za5A1 ASN 40 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.90 1za5A1 ASN 40 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.62 1za5A1 LEU 41 H 0.06 0.51 -0.16 -0.55 8.37 8.23 1za5A1 LEU 41 HA 0.06 0.04 0.47 -0.75 4.35 4.16 1za5A1 LEU 41 HB2 0.03 0.11 0.11 -0.04 1.64 1.85 1za5A1 LEU 41 HB3 0.04 -0.14 -0.00 -0.04 1.64 1.50 1za5A1 LEU 41 HG 0.05 0.20 0.05 -0.04 1.64 1.90 1za5A1 LEU 41 HD13 0.03 -0.07 -0.25 -0.04 0.93 0.59 1za5A1 LEU 41 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1za5A1 ILE 42 H 0.10 0.47 -0.16 -0.55 8.25 8.10 1za5A1 ILE 42 HA 0.18 0.13 0.84 -0.75 4.18 4.58 1za5A1 ILE 42 HB 0.26 -0.20 -0.06 -0.04 1.89 1.85 1za5A1 ILE 42 HG12 0.16 0.31 0.10 -0.04 1.49 2.02 1za5A1 ILE 42 HG13 0.16 -0.01 -0.27 -0.04 1.21 1.05 1za5A1 ILE 42 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 1za5A1 ILE 42 HD13 0.36 -0.03 -0.18 -0.04 0.88 0.99 1za5A1 LYS 43 H 0.09 0.39 -0.15 -0.55 8.42 8.20 1za5A1 LYS 43 HA 0.07 -0.06 0.45 -0.75 4.32 4.03 1za5A1 LYS 43 HB2 0.05 0.10 0.15 -0.04 1.87 2.12 1za5A1 LYS 43 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1za5A1 LYS 43 HG2 0.07 0.79 0.19 -0.04 1.46 2.47 1za5A1 LYS 43 HG3 0.04 -0.10 0.01 -0.04 1.46 1.37 1za5A1 LYS 43 HD2 0.03 -0.05 0.05 -0.04 1.69 1.69 1za5A1 LYS 43 HD3 0.06 -0.06 0.05 -0.04 1.68 1.69 1za5A1 LYS 43 HE2 0.06 -0.05 0.04 -0.04 2.99 3.01 1za5A1 LYS 43 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.93 1za5A1 GLY 44 H 0.05 0.11 0.24 -0.55 8.43 8.29 1za5A1 GLY 44 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1za5A1 GLY 44 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 1za5A1 THR 45 H 0.08 0.51 -0.18 -0.55 8.28 8.14 1za5A1 THR 45 HA 0.02 0.20 0.86 -0.75 4.39 4.72 1za5A1 THR 45 HB 0.08 -0.13 0.20 -0.04 4.32 4.43 1za5A1 THR 45 HG23 0.12 0.08 -0.17 -0.04 1.22 1.20 1za5A1 ALA 46 H -0.12 0.15 0.17 -0.55 8.40 8.06 1za5A1 ALA 46 HA -0.06 0.18 0.54 -0.75 4.34 4.25 1za5A1 ALA 46 HB3 -0.22 0.01 0.10 -0.04 1.41 1.27 1za5A1 PHE 47 H 0.03 0.02 -0.25 -0.55 8.34 7.59 1za5A1 PHE 47 HA 0.06 0.13 0.48 -0.75 4.62 4.54 1za5A1 PHE 47 HB2 0.08 0.02 0.01 -0.04 3.15 3.21 1za5A1 PHE 47 HB3 0.10 -0.01 -0.02 -0.04 3.06 3.09 1za5A1 PHE 47 HD2 0.06 0.02 -0.02 -0.04 7.28 7.29 1za5A1 PHE 47 HE2 0.04 0.06 -0.07 -0.04 7.38 7.38 1za5A1 PHE 47 HZ 0.04 0.09 0.10 -0.04 7.32 7.51 1za5A1 GLU 48 H 0.13 0.20 -0.36 -0.55 8.60 8.03 1za5A1 GLU 48 HA 0.13 -0.00 0.38 -0.75 4.29 4.05 1za5A1 GLU 48 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 1za5A1 GLU 48 HB3 0.05 0.08 0.09 -0.04 1.99 2.17 1za5A1 GLU 48 HG2 0.02 0.04 -0.10 -0.04 2.34 2.25 1za5A1 GLU 48 HG3 0.04 0.01 0.01 -0.04 2.34 2.37 1za5A1 GLY 49 H 0.00 0.17 0.15 -0.55 8.43 8.20 1za5A1 GLY 49 HA2 -0.04 -0.00 0.33 -0.51 4.01 3.79 1za5A1 GLY 49 HA3 0.01 0.15 0.69 -0.51 4.01 4.35 1za5A1 LYS 50 H 0.13 0.42 -0.35 -0.55 8.42 8.07 1za5A1 LYS 50 HA 0.10 0.05 0.49 -0.75 4.32 4.20 1za5A1 LYS 50 HB2 0.25 0.12 0.02 -0.04 1.87 2.22 1za5A1 LYS 50 HB3 0.17 -0.15 0.04 -0.04 1.79 1.80 1za5A1 LYS 50 HG2 0.12 0.14 -0.17 -0.04 1.46 1.51 1za5A1 LYS 50 HG3 0.17 -0.03 -0.04 -0.04 1.46 1.51 1za5A1 LYS 50 HD2 0.08 -0.08 -0.03 -0.04 1.69 1.62 1za5A1 LYS 50 HD3 0.07 -0.01 -0.12 -0.04 1.68 1.58 1za5A1 LYS 50 HE2 0.03 0.11 -0.07 -0.04 2.99 3.01 1za5A1 LYS 50 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1za5A1 SER 51 H 0.14 0.05 0.13 -0.55 8.46 8.24 1za5A1 SER 51 HA 0.27 0.25 0.64 -0.75 4.49 4.90 1za5A1 SER 51 HB2 0.18 -0.02 0.15 -0.04 3.95 4.21 1za5A1 SER 51 HB3 0.12 0.14 0.10 -0.04 3.93 4.25 1za5A1 LEU 52 H 0.32 0.21 0.14 -0.55 8.37 8.49 1za5A1 LEU 52 HA -0.07 0.11 0.36 -0.75 4.35 4.00 1za5A1 LEU 52 HB2 0.27 0.01 0.18 -0.04 1.64 2.06 1za5A1 LEU 52 HB3 0.27 0.04 -0.00 -0.04 1.64 1.90 1za5A1 LEU 52 HG 0.04 0.10 0.05 -0.04 1.64 1.79 1za5A1 LEU 52 HD13 -0.59 0.00 0.02 -0.04 0.93 0.32 1za5A1 LEU 52 HD23 0.23 0.01 -0.04 -0.04 0.89 1.05 1za5A1 GLU 53 H 0.10 0.11 -0.10 -0.55 8.60 8.16 1za5A1 GLU 53 HA -0.23 0.09 0.30 -0.75 4.29 3.70 1za5A1 GLU 53 HB2 0.03 -0.07 0.05 -0.04 2.09 2.05 1za5A1 GLU 53 HB3 -0.07 0.11 -0.10 -0.04 1.99 1.89 1za5A1 GLU 53 HG2 -0.09 0.10 -0.00 -0.04 2.34 2.30 1za5A1 GLU 53 HG3 -0.41 0.01 0.01 -0.04 2.34 1.90 1za5A1 GLU 54 H 0.06 0.00 -0.35 -0.55 8.60 7.77 1za5A1 GLU 54 HA 0.03 0.12 0.34 -0.75 4.29 4.03 1za5A1 GLU 54 HB2 0.10 -0.12 0.11 -0.04 2.09 2.15 1za5A1 GLU 54 HB3 0.10 0.08 -0.07 -0.04 1.99 2.06 1za5A1 GLU 54 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1za5A1 GLU 54 HG3 0.06 -0.06 0.03 -0.04 2.34 2.34 1za5A1 ILE 55 H 0.07 0.53 -0.24 -0.55 8.25 8.06 1za5A1 ILE 55 HA 0.16 0.05 0.32 -0.75 4.18 3.96 1za5A1 ILE 55 HB -0.07 0.08 0.08 -0.04 1.89 1.94 1za5A1 ILE 55 HG12 0.29 -0.04 -0.05 -0.04 1.49 1.64 1za5A1 ILE 55 HG13 0.20 0.18 -0.14 -0.04 1.21 1.41 1za5A1 ILE 55 HG23 -0.37 -0.03 -0.22 -0.04 0.93 0.28 1za5A1 ILE 55 HD13 0.17 0.01 -0.14 -0.04 0.88 0.88 1za5A1 ILE 56 H -0.08 0.66 -0.10 -0.55 8.25 8.18 1za5A1 ILE 56 HA -0.09 -0.07 0.32 -0.75 4.18 3.59 1za5A1 ILE 56 HB -0.21 0.12 0.07 -0.04 1.89 1.83 1za5A1 ILE 56 HG12 -0.39 -0.09 -0.18 -0.04 1.49 0.78 1za5A1 ILE 56 HG13 -0.21 0.13 -0.09 -0.04 1.21 1.00 1za5A1 ILE 56 HG23 -0.22 -0.02 -0.20 -0.04 0.93 0.45 1za5A1 ILE 56 HD13 -0.32 -0.01 -0.21 -0.04 0.88 0.30 1za5A1 ARG 57 H -0.01 0.45 -0.41 -0.55 8.46 7.93 1za5A1 ARG 57 HA 0.01 0.09 0.61 -0.75 4.34 4.31 1za5A1 ARG 57 HB2 -0.01 0.05 0.09 -0.04 1.90 1.98 1za5A1 ARG 57 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.85 1za5A1 ARG 57 HG2 -0.07 0.06 0.02 -0.04 1.67 1.64 1za5A1 ARG 57 HG3 -0.11 -0.10 -0.13 -0.04 1.67 1.29 1za5A1 ARG 57 HD2 -0.08 -0.09 -0.10 -0.04 3.22 2.91 1za5A1 ARG 57 HD3 -0.05 -0.06 -0.01 -0.04 3.22 3.05 1za5A1 SER 58 H 0.10 0.39 -0.51 -0.55 8.46 7.89 1za5A1 SER 58 HA 0.08 0.09 0.64 -0.75 4.49 4.56 1za5A1 SER 58 HB2 0.15 -0.11 0.18 -0.04 3.95 4.12 1za5A1 SER 58 HB3 0.09 0.04 -0.16 -0.04 3.93 3.87 1za5A1 SER 59 H 0.12 0.28 0.07 -0.55 8.46 8.37 1za5A1 SER 59 HA 0.18 0.16 0.91 -0.75 4.49 5.00 1za5A1 SER 59 HB2 -0.23 -0.19 0.08 -0.04 3.95 3.57 1za5A1 SER 59 HB3 -0.51 0.06 -0.13 -0.04 3.93 3.30 1za5A1 GLU 60 H 0.04 0.23 0.21 -0.55 8.60 8.54 1za5A1 GLU 60 HA -0.09 0.17 0.58 -0.75 4.29 4.20 1za5A1 GLU 60 HB2 -0.05 -0.12 0.17 -0.04 2.09 2.05 1za5A1 GLU 60 HB3 -0.09 0.19 -0.01 -0.04 1.99 2.03 1za5A1 GLU 60 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 1za5A1 GLU 60 HG3 0.03 -0.04 -0.11 -0.04 2.34 2.17 1za5A1 GLY 61 H -0.01 0.19 0.16 -0.55 8.43 8.22 1za5A1 GLY 61 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1za5A1 GLY 61 HA3 0.04 0.07 0.46 -0.51 4.01 4.07 1za5A1 GLY 62 H 0.05 0.19 0.22 -0.55 8.43 8.34 1za5A1 GLY 62 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 1za5A1 GLY 62 HA3 0.05 0.12 0.33 -0.51 4.01 4.00 1za5A1 VAL 63 H 0.01 0.21 -0.06 -0.55 8.24 7.85 1za5A1 VAL 63 HA -0.07 0.11 0.41 -0.75 4.13 3.83 1za5A1 VAL 63 HB -0.17 0.03 0.11 -0.04 2.12 2.05 1za5A1 VAL 63 HG13 -0.60 0.02 -0.17 -0.04 0.97 0.18 1za5A1 VAL 63 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1za5A1 PHE 64 H 0.09 0.29 -0.42 -0.55 8.34 7.74 1za5A1 PHE 64 HA -0.14 0.10 0.27 -0.75 4.62 4.10 1za5A1 PHE 64 HB2 -0.09 0.04 -0.51 -0.04 3.15 2.55 1za5A1 PHE 64 HB3 -0.06 -0.03 -0.18 -0.04 3.06 2.75 1za5A1 PHE 64 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.11 1za5A1 PHE 64 HE2 -0.08 0.04 -0.10 -0.04 7.38 7.19 1za5A1 PHE 64 HZ -0.10 -0.08 -0.03 -0.04 7.32 7.07 1za5A1 ASN 65 H 0.15 0.52 -0.17 -0.55 8.53 8.49 1za5A1 ASN 65 HA -0.08 0.01 0.28 -0.75 4.76 4.21 1za5A1 ASN 65 HB2 0.05 0.04 0.08 -0.04 2.88 3.02 1za5A1 ASN 65 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.68 1za5A1 ASN 65 HD21 0.10 -0.03 -0.05 -0.04 7.03 7.01 1za5A1 ASN 65 HD22 0.09 -0.01 -0.09 -0.04 7.74 7.70 1za5A1 ASN 66 H -0.05 0.50 -0.32 -0.55 8.53 8.11 1za5A1 ASN 66 HA -0.04 0.03 0.60 -0.75 4.76 4.60 1za5A1 ASN 66 HB2 -0.01 0.12 0.09 -0.04 2.88 3.04 1za5A1 ASN 66 HB3 0.05 0.11 0.06 -0.04 2.79 2.96 1za5A1 ASN 66 HD21 0.09 -0.08 -0.02 -0.04 7.03 6.97 1za5A1 ASN 66 HD22 0.04 0.51 0.09 -0.04 7.74 8.34 1za5A1 ALA 67 H -0.18 0.62 -0.06 -0.55 8.40 8.23 1za5A1 ALA 67 HA -0.20 0.01 0.41 -0.75 4.34 3.80 1za5A1 ALA 67 HB3 -0.25 0.01 0.06 -0.04 1.41 1.19 1za5A1 ALA 68 H -0.46 0.82 -0.09 -0.55 8.40 8.13 1za5A1 ALA 68 HA -0.27 -0.03 0.38 -0.75 4.34 3.67 1za5A1 ALA 68 HB3 -0.73 0.04 0.03 -0.04 1.41 0.70 1za5A1 HIS 69 H -0.14 0.44 -0.28 -0.55 8.41 7.89 1za5A1 HIS 69 HA -0.10 0.00 0.38 -0.75 4.63 4.16 1za5A1 HIS 69 HB2 -0.38 0.32 0.28 -0.04 3.26 3.44 1za5A1 HIS 69 HB3 -0.77 -0.03 -0.03 -0.04 3.20 2.34 1za5A1 HIS 69 HD2 0.19 0.01 -0.01 -0.04 6.97 7.12 1za5A1 HIS 69 HE1 -1.24 -0.07 -0.06 -0.04 7.75 6.34 1za5A1 VAL 70 H 0.05 0.63 -0.20 -0.55 8.24 8.16 1za5A1 VAL 70 HA 0.31 0.00 0.41 -0.75 4.13 4.10 1za5A1 VAL 70 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1za5A1 VAL 70 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.95 1za5A1 VAL 70 HG23 0.12 0.06 -0.13 -0.04 0.95 0.96 1za5A1 TRP 71 H 0.19 0.52 -0.16 -0.55 7.97 7.98 1za5A1 TRP 71 HA 0.08 0.00 0.39 -0.75 4.62 4.33 1za5A1 TRP 71 HB2 -0.08 0.02 0.08 -0.04 3.23 3.22 1za5A1 TRP 71 HB3 -0.13 0.10 0.10 -0.04 3.23 3.26 1za5A1 TRP 71 HD1 0.03 -0.09 -0.01 -0.04 7.22 7.10 1za5A1 TRP 71 HE1 0.08 -0.00 -0.02 -0.04 10.20 10.22 1za5A1 TRP 71 HE3 -0.14 0.08 -0.36 -0.04 7.59 7.12 1za5A1 TRP 71 HZ2 0.07 0.05 -0.04 -0.04 7.44 7.48 1za5A1 TRP 71 HZ3 -0.38 -0.02 -0.11 -0.04 7.13 6.58 1za5A1 TRP 71 HH2 -0.59 0.06 -0.07 -0.04 7.19 6.55 1za5A1 ASN 72 H 0.13 0.83 -0.03 -0.55 8.53 8.91 1za5A1 ASN 72 HA 0.01 -0.02 0.32 -0.75 4.76 4.32 1za5A1 ASN 72 HB2 -0.45 0.07 0.10 -0.04 2.88 2.56 1za5A1 ASN 72 HB3 -2.34 -0.09 -0.08 -0.04 2.79 0.24 1za5A1 ASN 72 HD21 -0.32 0.23 -0.31 -0.04 7.03 6.59 1za5A1 ASN 72 HD22 -1.01 -0.09 -0.16 -0.04 7.74 6.44 1za5A1 HIS 73 H 0.01 0.62 -0.23 -0.55 8.41 8.27 1za5A1 HIS 73 HA -0.20 -0.01 0.47 -0.75 4.63 4.13 1za5A1 HIS 73 HB2 -0.84 0.17 0.17 -0.04 3.26 2.72 1za5A1 HIS 73 HB3 -0.85 -0.05 0.01 -0.04 3.20 2.26 1za5A1 HIS 73 HD2 -0.50 -0.02 -0.02 -0.04 6.97 6.38 1za5A1 HIS 73 HE1 -1.01 -0.05 -0.03 -0.04 7.75 6.62 1za5A1 THR 74 H 0.07 0.54 -0.08 -0.55 8.28 8.26 1za5A1 THR 74 HA 0.48 0.02 0.40 -0.75 4.39 4.54 1za5A1 THR 74 HB -0.04 0.09 0.16 -0.04 4.32 4.48 1za5A1 THR 74 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1za5A1 PHE 75 H -0.16 0.49 -0.26 -0.55 8.34 7.86 1za5A1 PHE 75 HA -0.17 0.03 0.37 -0.75 4.62 4.10 1za5A1 PHE 75 HB2 -1.13 0.04 0.04 -0.04 3.15 2.07 1za5A1 PHE 75 HB3 -0.28 0.11 0.08 -0.04 3.06 2.93 1za5A1 PHE 75 HD2 -0.03 -0.00 -0.19 -0.04 7.28 7.01 1za5A1 PHE 75 HE2 0.28 -0.04 -0.31 -0.04 7.38 7.27 1za5A1 PHE 75 HZ 0.24 -0.00 -0.79 -0.04 7.32 6.73 1za5A1 TYR 76 H 0.06 0.51 -0.15 -0.55 8.29 8.17 1za5A1 TYR 76 HA -0.00 0.01 0.40 -0.75 4.56 4.21 1za5A1 TYR 76 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 1za5A1 TYR 76 HB3 -0.51 0.14 0.23 -0.04 2.98 2.79 1za5A1 TYR 76 HD2 -0.92 0.09 -0.04 -0.04 7.15 6.25 1za5A1 TYR 76 HE2 -0.27 -0.01 0.02 -0.04 6.85 6.55 1za5A1 TRP 77 H -0.28 0.64 -0.07 -0.55 7.97 7.72 1za5A1 TRP 77 HA -0.15 -0.04 0.36 -0.75 4.62 4.03 1za5A1 TRP 77 HB2 -0.07 0.16 0.11 -0.04 3.23 3.38 1za5A1 TRP 77 HB3 -0.18 -0.07 0.08 -0.04 3.23 3.02 1za5A1 TRP 77 HD1 0.35 0.00 -0.13 -0.04 7.22 7.40 1za5A1 TRP 77 HE1 0.72 -0.06 -0.07 -0.04 10.20 10.75 1za5A1 TRP 77 HE3 -0.02 0.06 -0.01 -0.04 7.59 7.57 1za5A1 TRP 77 HZ2 -0.06 -0.01 -0.34 -0.04 7.44 6.99 1za5A1 TRP 77 HZ3 0.18 0.00 -0.07 -0.04 7.13 7.20 1za5A1 TRP 77 HH2 0.17 -0.06 -0.09 -0.04 7.19 7.17 1za5A1 ASN 78 H -0.21 0.34 -0.47 -0.55 8.53 7.64 1za5A1 ASN 78 HA -0.30 0.10 0.65 -0.75 4.76 4.46 1za5A1 ASN 78 HB2 -1.14 0.15 0.16 -0.04 2.88 2.00 1za5A1 ASN 78 HB3 -2.17 -0.11 0.09 -0.04 2.79 0.57 1za5A1 ASN 78 HD21 -0.16 -0.10 -0.01 -0.04 7.03 6.73 1za5A1 ASN 78 HD22 -0.27 0.28 0.02 -0.04 7.74 7.73 1za5A1 CYS 79 H -0.25 0.42 -0.16 -0.55 8.50 7.97 1za5A1 CYS 79 HA -0.01 0.01 0.65 -0.75 4.58 4.48 1za5A1 CYS 79 HB2 -0.05 0.19 0.23 -0.04 2.97 3.31 1za5A1 CYS 79 HB3 -0.03 -0.13 0.22 -0.04 2.97 2.99 1za5A1 LEU 80 H -0.12 0.30 -0.45 -0.55 8.37 7.56 1za5A1 LEU 80 HA -0.27 0.24 0.82 -0.75 4.35 4.39 1za5A1 LEU 80 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.61 1za5A1 LEU 80 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.38 1za5A1 LEU 80 HG -0.34 0.19 -0.10 -0.04 1.64 1.34 1za5A1 LEU 80 HD13 -0.33 -0.04 -0.07 -0.04 0.93 0.44 1za5A1 LEU 80 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.54 1za5A1 ALA 81 H -0.25 0.42 0.24 -0.55 8.40 8.26 1za5A1 ALA 81 HA -0.43 0.01 0.40 -0.75 4.34 3.56 1za5A1 ALA 81 HB3 -0.08 0.05 -0.06 -0.04 1.41 1.28 1za5A1 PRO 82 HA -0.08 0.14 0.64 -0.51 4.44 4.63 1za5A1 PRO 82 HB2 -0.04 -0.02 0.11 -0.04 2.28 2.29 1za5A1 PRO 82 HB3 -0.11 0.23 0.13 -0.04 2.02 2.24 1za5A1 PRO 82 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 1za5A1 PRO 82 HG3 -0.04 -0.07 0.08 -0.04 2.03 1.95 1za5A1 PRO 82 HD2 -0.10 0.14 0.20 -0.04 3.68 3.88 1za5A1 PRO 82 HD3 -0.41 0.05 0.05 -0.04 3.65 3.30 1za5A1 ASN 83 H -0.01 0.13 0.18 -0.55 8.53 8.29 1za5A1 ASN 83 HA 0.01 0.01 0.36 -0.75 4.76 4.38 1za5A1 ASN 83 HB2 -0.01 0.15 -0.04 -0.04 2.88 2.94 1za5A1 ASN 83 HB3 0.00 -0.03 0.21 -0.04 2.79 2.93 1za5A1 ASN 83 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 1za5A1 ASN 83 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 1za5A1 ALA 84 H -0.04 0.13 -0.25 -0.55 8.40 7.70 1za5A1 ALA 84 HA 0.02 0.09 0.75 -0.75 4.34 4.45 1za5A1 ALA 84 HB3 -0.08 0.05 -0.12 -0.04 1.41 1.23 1za5A1 GLY 85 H -0.12 0.53 0.03 -0.55 8.43 8.32 1za5A1 GLY 85 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1za5A1 GLY 85 HA3 -0.02 0.07 0.40 -0.51 4.01 3.95 1za5A1 GLY 86 H 0.15 0.10 0.17 -0.55 8.43 8.30 1za5A1 GLY 86 HA2 0.09 -0.06 0.33 -0.51 4.01 3.86 1za5A1 GLY 86 HA3 0.08 0.12 0.49 -0.51 4.01 4.19 1za5A1 GLU 87 H -0.10 0.09 0.14 -0.55 8.60 8.19 1za5A1 GLU 87 HA -0.89 0.14 0.71 -0.75 4.29 3.50 1za5A1 GLU 87 HB2 -0.26 -0.02 0.11 -0.04 2.09 1.88 1za5A1 GLU 87 HB3 -0.58 0.05 0.04 -0.04 1.99 1.45 1za5A1 GLU 87 HG2 -0.22 0.00 -0.03 -0.04 2.34 2.05 1za5A1 GLU 87 HG3 -0.07 -0.04 -0.03 -0.04 2.34 2.16 1za5A1 PRO 88 HA -0.71 0.14 0.55 -0.51 4.44 3.90 1za5A1 PRO 88 HB2 -0.79 -0.03 -0.04 -0.04 2.28 1.37 1za5A1 PRO 88 HB3 -2.33 0.06 0.03 -0.04 2.02 -0.26 1za5A1 PRO 88 HG2 -0.86 -0.05 -0.03 -0.04 2.03 1.05 1za5A1 PRO 88 HG3 -1.52 0.05 -0.04 -0.04 2.03 0.48 1za5A1 PRO 88 HD2 -2.12 -0.00 0.21 -0.04 3.68 1.73 1za5A1 PRO 88 HD3 -1.82 0.27 0.13 -0.04 3.65 2.19 1za5A1 THR 89 H -0.29 0.19 0.19 -0.55 8.28 7.82 1za5A1 THR 89 HA -0.19 0.19 0.76 -0.75 4.39 4.39 1za5A1 THR 89 HB -0.10 -0.10 0.17 -0.04 4.32 4.24 1za5A1 THR 89 HG23 -0.14 0.04 -0.13 -0.04 1.22 0.96 1za5A1 GLY 90 H -0.08 0.17 0.13 -0.55 8.43 8.10 1za5A1 GLY 90 HA2 -0.05 0.11 0.35 -0.51 4.01 3.91 1za5A1 GLY 90 HA3 -0.05 0.09 0.46 -0.51 4.01 4.00 1za5A1 LYS 91 H -0.03 0.20 0.19 -0.55 8.42 8.23 1za5A1 LYS 91 HA -0.02 0.06 0.38 -0.75 4.32 3.98 1za5A1 LYS 91 HB2 0.00 0.02 0.10 -0.04 1.87 1.96 1za5A1 LYS 91 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1za5A1 LYS 91 HG2 -0.01 -0.06 0.15 -0.04 1.46 1.50 1za5A1 LYS 91 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 1za5A1 LYS 91 HD2 -0.00 0.08 0.03 -0.04 1.69 1.75 1za5A1 LYS 91 HD3 -0.01 -0.11 0.00 -0.04 1.68 1.52 1za5A1 LYS 91 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1za5A1 LYS 91 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 1za5A1 VAL 92 H -0.04 0.17 -0.10 -0.55 8.24 7.72 1za5A1 VAL 92 HA -0.02 0.11 0.37 -0.75 4.13 3.84 1za5A1 VAL 92 HB -0.13 0.04 0.04 -0.04 2.12 2.03 1za5A1 VAL 92 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.70 1za5A1 VAL 92 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 1za5A1 ALA 93 H -0.16 0.26 -0.59 -0.55 8.40 7.36 1za5A1 ALA 93 HA -0.22 0.02 0.24 -0.75 4.34 3.62 1za5A1 ALA 93 HB3 -0.19 0.04 -0.28 -0.04 1.41 0.95 1za5A1 GLU 94 H -0.06 0.45 -0.25 -0.55 8.60 8.20 1za5A1 GLU 94 HA -0.03 0.02 0.37 -0.75 4.29 3.90 1za5A1 GLU 94 HB2 -0.02 0.11 0.11 -0.04 2.09 2.24 1za5A1 GLU 94 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.90 1za5A1 GLU 94 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.22 1za5A1 GLU 94 HG3 -0.04 0.10 -0.05 -0.04 2.34 2.31 1za5A1 ALA 95 H -0.02 0.61 -0.08 -0.55 8.40 8.36 1za5A1 ALA 95 HA 0.01 0.05 0.40 -0.75 4.34 4.04 1za5A1 ALA 95 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1za5A1 ILE 96 H -0.01 0.58 -0.20 -0.55 8.25 8.06 1za5A1 ILE 96 HA 0.24 0.03 0.37 -0.75 4.18 4.06 1za5A1 ILE 96 HB -0.04 0.09 0.05 -0.04 1.89 1.96 1za5A1 ILE 96 HG12 -0.28 -0.04 -0.04 -0.04 1.49 1.09 1za5A1 ILE 96 HG13 -0.10 0.21 0.05 -0.04 1.21 1.33 1za5A1 ILE 96 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1za5A1 ILE 96 HD13 -0.34 -0.02 -0.09 -0.04 0.88 0.39 1za5A1 ALA 97 H 0.03 0.57 -0.24 -0.55 8.40 8.21 1za5A1 ALA 97 HA 0.10 -0.13 0.04 -0.75 4.34 3.60 1za5A1 ALA 97 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1za5A1 ALA 98 H 0.02 0.51 -0.28 -0.55 8.40 8.11 1za5A1 ALA 98 HA 0.00 0.04 0.44 -0.75 4.34 4.06 1za5A1 ALA 98 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1za5A1 SER 99 H -0.02 0.34 -0.22 -0.55 8.46 8.01 1za5A1 SER 99 HA -0.17 0.19 0.90 -0.75 4.49 4.65 1za5A1 SER 99 HB2 -0.34 0.03 0.11 -0.04 3.95 3.71 1za5A1 SER 99 HB3 -0.58 0.10 0.11 -0.04 3.93 3.52 1za5A1 PHE 100 H 0.12 0.52 -0.00 -0.55 8.34 8.42 1za5A1 PHE 100 HA 0.08 0.23 0.94 -0.75 4.62 5.12 1za5A1 PHE 100 HB2 0.14 0.08 0.01 -0.04 3.15 3.34 1za5A1 PHE 100 HB3 0.15 -0.11 0.06 -0.04 3.06 3.12 1za5A1 PHE 100 HD2 0.11 0.05 0.01 -0.04 7.28 7.41 1za5A1 PHE 100 HE2 0.16 -0.03 -0.10 -0.04 7.38 7.36 1za5A1 PHE 100 HZ 0.31 -0.09 -0.33 -0.04 7.32 7.16 1za5A1 GLY 101 H 0.09 0.40 -0.13 -0.55 8.43 8.24 1za5A1 GLY 101 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 1za5A1 GLY 101 HA3 0.08 0.09 0.72 -0.51 4.01 4.39 1za5A1 SER 102 H 0.15 0.37 -0.40 -0.55 8.46 8.03 1za5A1 SER 102 HA 0.08 0.17 0.54 -0.75 4.49 4.53 1za5A1 SER 102 HB2 0.06 -0.04 0.13 -0.04 3.95 4.05 1za5A1 SER 102 HB3 0.05 0.21 -0.17 -0.04 3.93 3.98 1za5A1 PHE 103 H 0.17 0.25 0.11 -0.55 8.34 8.32 1za5A1 PHE 103 HA 0.04 0.10 0.35 -0.75 4.62 4.35 1za5A1 PHE 103 HB2 -0.11 0.09 0.12 -0.04 3.15 3.20 1za5A1 PHE 103 HB3 -0.08 -0.03 0.12 -0.04 3.06 3.04 1za5A1 PHE 103 HD2 -0.11 -0.02 -0.04 -0.04 7.28 7.07 1za5A1 PHE 103 HE2 0.10 0.03 -0.05 -0.04 7.38 7.41 1za5A1 PHE 103 HZ 0.08 0.11 -0.01 -0.04 7.32 7.45 1za5A1 ALA 104 H 0.05 0.09 -0.16 -0.55 8.40 7.84 1za5A1 ALA 104 HA -0.28 0.09 0.33 -0.75 4.34 3.72 1za5A1 ALA 104 HB3 -0.04 0.02 0.02 -0.04 1.41 1.38 1za5A1 ASP 105 H -0.01 0.08 -0.32 -0.55 8.40 7.60 1za5A1 ASP 105 HA -0.04 0.03 0.41 -0.75 4.63 4.27 1za5A1 ASP 105 HB2 0.11 0.08 0.15 -0.04 2.71 3.01 1za5A1 ASP 105 HB3 0.10 0.06 0.06 -0.04 2.70 2.87 1za5A1 PHE 106 H 0.06 0.47 -0.10 -0.55 8.34 8.21 1za5A1 PHE 106 HA -0.48 0.03 0.38 -0.75 4.62 3.80 1za5A1 PHE 106 HB2 -0.42 0.01 0.05 -0.04 3.15 2.75 1za5A1 PHE 106 HB3 -0.30 0.08 0.20 -0.04 3.06 2.99 1za5A1 PHE 106 HD2 -1.05 0.01 -0.05 -0.04 7.28 6.15 1za5A1 PHE 106 HE2 0.32 0.02 -0.10 -0.04 7.38 7.58 1za5A1 PHE 106 HZ 0.01 0.01 -0.11 -0.04 7.32 7.18 1za5A1 LYS 107 H -0.59 0.81 -0.03 -0.55 8.42 8.06 1za5A1 LYS 107 HA -1.01 -0.01 0.34 -0.75 4.32 2.89 1za5A1 LYS 107 HB2 -1.57 0.00 0.06 -0.04 1.87 0.33 1za5A1 LYS 107 HB3 -0.75 0.10 0.11 -0.04 1.79 1.21 1za5A1 LYS 107 HG2 -0.81 -0.01 -0.22 -0.04 1.46 0.38 1za5A1 LYS 107 HG3 -2.41 -0.01 0.01 -0.04 1.46 -1.00 1za5A1 LYS 107 HD2 -0.83 -0.00 -0.05 -0.04 1.69 0.78 1za5A1 LYS 107 HD3 -0.56 -0.03 -0.05 -0.04 1.68 1.01 1za5A1 LYS 107 HE2 -0.67 -0.01 -0.04 -0.04 2.99 2.22 1za5A1 LYS 107 HE3 -1.66 0.02 -0.01 -0.04 2.99 1.30 1za5A1 ALA 108 H -0.30 0.53 -0.19 -0.55 8.40 7.89 1za5A1 ALA 108 HA -0.12 0.01 0.44 -0.75 4.34 3.92 1za5A1 ALA 108 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1za5A1 GLN 109 H -0.14 0.62 -0.06 -0.55 8.47 8.34 1za5A1 GLN 109 HA -0.02 0.00 0.50 -0.75 4.36 4.09 1za5A1 GLN 109 HB2 -0.08 0.14 0.19 -0.04 2.15 2.37 1za5A1 GLN 109 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 1za5A1 GLN 109 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 1za5A1 GLN 109 HG3 0.01 0.01 0.07 -0.04 2.39 2.45 1za5A1 GLN 109 HE21 0.20 0.04 -0.01 -0.04 6.97 7.16 1za5A1 GLN 109 HE22 0.08 -0.04 0.01 -0.04 7.69 7.70 1za5A1 PHE 110 H -0.19 0.72 -0.06 -0.55 8.34 8.26 1za5A1 PHE 110 HA -0.07 0.01 0.36 -0.75 4.62 4.16 1za5A1 PHE 110 HB2 -0.77 0.02 -0.00 -0.04 3.15 2.36 1za5A1 PHE 110 HB3 -0.08 0.08 0.04 -0.04 3.06 3.07 1za5A1 PHE 110 HD2 0.14 0.02 -0.27 -0.04 7.28 7.12 1za5A1 PHE 110 HE2 -0.20 -0.04 -0.31 -0.04 7.38 6.80 1za5A1 PHE 110 HZ -0.10 0.01 -0.25 -0.04 7.32 6.94 1za5A1 THR 111 H 0.18 0.54 -0.21 -0.55 8.28 8.24 1za5A1 THR 111 HA 0.16 0.02 0.39 -0.75 4.39 4.20 1za5A1 THR 111 HB 0.08 0.10 0.14 -0.04 4.32 4.61 1za5A1 THR 111 HG23 0.10 -0.03 -0.10 -0.04 1.22 1.14 1za5A1 ASP 112 H -0.00 0.58 -0.15 -0.55 8.40 8.28 1za5A1 ASP 112 HA -0.02 -0.01 0.38 -0.75 4.63 4.23 1za5A1 ASP 112 HB2 -0.02 0.10 0.21 -0.04 2.71 2.96 1za5A1 ASP 112 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.57 1za5A1 ALA 113 H -0.07 0.60 -0.18 -0.55 8.40 8.21 1za5A1 ALA 113 HA -0.04 -0.00 0.34 -0.75 4.34 3.89 1za5A1 ALA 113 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 1za5A1 ALA 114 H -0.23 0.51 -0.27 -0.55 8.40 7.86 1za5A1 ALA 114 HA -0.22 -0.02 0.35 -0.75 4.34 3.70 1za5A1 ALA 114 HB3 -0.33 0.01 0.04 -0.04 1.41 1.09 1za5A1 ILE 115 H -0.09 0.53 -0.20 -0.55 8.25 7.95 1za5A1 ILE 115 HA -0.08 0.02 0.42 -0.75 4.18 3.79 1za5A1 ILE 115 HB -0.03 0.09 0.10 -0.04 1.89 2.01 1za5A1 ILE 115 HG12 -0.07 -0.10 -0.12 -0.04 1.49 1.16 1za5A1 ILE 115 HG13 -0.06 0.22 0.02 -0.04 1.21 1.35 1za5A1 ILE 115 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1za5A1 ILE 115 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1za5A1 LYS 116 H -0.04 0.46 -0.23 -0.55 8.42 8.05 1za5A1 LYS 116 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1za5A1 LYS 116 HB2 -0.01 0.07 0.06 -0.04 1.87 1.94 1za5A1 LYS 116 HB3 0.01 -0.11 0.02 -0.04 1.79 1.67 1za5A1 LYS 116 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1za5A1 LYS 116 HG3 -0.01 0.20 0.03 -0.04 1.46 1.63 1za5A1 LYS 116 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 1za5A1 LYS 116 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1za5A1 LYS 116 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1za5A1 LYS 116 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1za5A1 ASN 117 H -0.04 0.33 -0.41 -0.55 8.53 7.87 1za5A1 ASN 117 HA 0.02 -0.11 0.29 -0.75 4.76 4.21 1za5A1 ASN 117 HB2 -0.06 0.09 0.05 -0.04 2.88 2.92 1za5A1 ASN 117 HB3 -0.07 0.05 -0.01 -0.04 2.79 2.71 1za5A1 ASN 117 HD21 0.08 0.16 -0.01 -0.04 7.03 7.23 1za5A1 ASN 117 HD22 -0.04 -0.06 -0.34 -0.04 7.74 7.26 1za5A1 PHE 118 H 0.15 0.03 0.23 -0.55 8.34 8.20 1za5A1 PHE 118 HA -0.06 0.09 0.49 -0.75 4.62 4.39 1za5A1 PHE 118 HB2 -0.04 0.11 0.16 -0.04 3.15 3.33 1za5A1 PHE 118 HB3 -0.05 -0.08 0.10 -0.04 3.06 3.00 1za5A1 PHE 118 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.20 1za5A1 PHE 118 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.29 1za5A1 PHE 118 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 1za5A1 GLY 119 H -0.77 0.10 0.19 -0.55 8.43 7.40 1za5A1 GLY 119 HA2 -0.54 -0.05 0.36 -0.51 4.01 3.27 1za5A1 GLY 119 HA3 -0.40 0.04 0.61 -0.51 4.01 3.74 1za5A1 SER 120 H -0.49 0.05 0.22 -0.55 8.46 7.69 1za5A1 SER 120 HA -0.71 0.16 0.67 -0.75 4.49 3.86 1za5A1 SER 120 HB2 -1.27 -0.04 0.18 -0.04 3.95 2.77 1za5A1 SER 120 HB3 -3.29 0.01 0.12 -0.04 3.93 0.73 1za5A1 GLY 121 H -0.48 0.14 0.03 -0.55 8.43 7.57 1za5A1 GLY 121 HA2 0.19 0.05 0.32 -0.51 4.01 4.06 1za5A1 GLY 121 HA3 -0.02 0.27 0.48 -0.51 4.01 4.23 1za5A1 TRP 122 H 0.34 0.63 0.27 -0.55 7.97 8.67 1za5A1 TRP 122 HA -0.22 0.20 0.97 -0.75 4.62 4.82 1za5A1 TRP 122 HB2 0.27 -0.02 -0.05 -0.04 3.23 3.39 1za5A1 TRP 122 HB3 -0.92 0.01 -0.04 -0.04 3.23 2.23 1za5A1 TRP 122 HD1 0.31 -0.00 -0.37 -0.04 7.22 7.12 1za5A1 TRP 122 HE1 0.30 0.06 -0.04 -0.04 10.20 10.48 1za5A1 TRP 122 HE3 -0.66 0.01 -0.26 -0.04 7.59 6.63 1za5A1 TRP 122 HZ2 -0.48 -0.02 -0.07 -0.04 7.44 6.83 1za5A1 TRP 122 HZ3 -0.66 0.02 -0.15 -0.04 7.13 6.31 1za5A1 TRP 122 HH2 -1.48 -0.01 -0.21 -0.04 7.19 5.45 1za5A1 THR 123 H -0.29 0.46 0.32 -0.55 8.28 8.22 1za5A1 THR 123 HA 0.03 0.14 1.00 -0.75 4.39 4.81 1za5A1 THR 123 HB -0.46 -0.02 0.11 -0.04 4.32 3.91 1za5A1 THR 123 HG23 -0.70 0.01 -0.18 -0.04 1.22 0.31 1za5A1 TRP 124 H 0.41 0.90 0.40 -0.55 7.97 9.13 1za5A1 TRP 124 HA 0.39 0.29 1.23 -0.75 4.62 5.77 1za5A1 TRP 124 HB2 0.16 -0.08 -0.10 -0.04 3.23 3.17 1za5A1 TRP 124 HB3 0.22 0.05 0.04 -0.04 3.23 3.50 1za5A1 TRP 124 HD1 0.11 0.20 -0.15 -0.04 7.22 7.34 1za5A1 TRP 124 HE1 0.16 0.02 -0.23 -0.04 10.20 10.11 1za5A1 TRP 124 HE3 0.09 0.06 -0.13 -0.04 7.59 7.57 1za5A1 TRP 124 HZ2 -0.47 0.21 -0.04 -0.04 7.44 7.10 1za5A1 TRP 124 HZ3 -0.38 0.03 -0.14 -0.04 7.13 6.61 1za5A1 TRP 124 HH2 -0.32 -0.00 -0.06 -0.04 7.19 6.77 1za5A1 LEU 125 H 0.67 0.57 0.37 -0.55 8.37 9.44 1za5A1 LEU 125 HA 0.59 0.21 0.89 -0.75 4.35 5.28 1za5A1 LEU 125 HB2 0.70 0.01 0.01 -0.04 1.64 2.32 1za5A1 LEU 125 HB3 0.48 -0.09 0.20 -0.04 1.64 2.19 1za5A1 LEU 125 HG 0.33 0.04 -0.26 -0.04 1.64 1.70 1za5A1 LEU 125 HD13 0.51 0.03 -0.03 -0.04 0.93 1.39 1za5A1 LEU 125 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.88 1za5A1 VAL 126 H 0.34 0.79 0.34 -0.55 8.24 9.17 1za5A1 VAL 126 HA 0.22 0.28 1.04 -0.75 4.13 4.92 1za5A1 VAL 126 HB 0.06 -0.02 -0.22 -0.04 2.12 1.90 1za5A1 VAL 126 HG13 0.11 -0.03 -0.41 -0.04 0.97 0.59 1za5A1 VAL 126 HG23 0.12 0.01 -0.30 -0.04 0.95 0.74 1za5A1 LYS 127 H 0.09 0.48 0.19 -0.55 8.42 8.62 1za5A1 LYS 127 HA 0.08 0.21 0.82 -0.75 4.32 4.68 1za5A1 LYS 127 HB2 0.09 -0.02 -0.07 -0.04 1.87 1.83 1za5A1 LYS 127 HB3 0.06 0.01 0.16 -0.04 1.79 1.97 1za5A1 LYS 127 HG2 0.04 0.07 -0.19 -0.04 1.46 1.34 1za5A1 LYS 127 HG3 0.05 0.04 -0.28 -0.04 1.46 1.22 1za5A1 LYS 127 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1za5A1 LYS 127 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1za5A1 LYS 127 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1za5A1 LYS 127 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1za5A1 ASN 128 H 0.04 0.63 0.13 -0.55 8.53 8.78 1za5A1 ASN 128 HA 0.01 0.05 0.42 -0.75 4.76 4.49 1za5A1 ASN 128 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 1za5A1 ASN 128 HB3 0.01 -0.09 0.09 -0.04 2.79 2.76 1za5A1 ASN 128 HD21 0.04 0.00 -0.21 -0.04 7.03 6.82 1za5A1 ASN 128 HD22 0.02 0.01 -0.18 -0.04 7.74 7.54 1za5A1 SER 129 H -0.00 0.10 0.08 -0.55 8.46 8.09 1za5A1 SER 129 HA -0.00 0.21 0.38 -0.75 4.49 4.33 1za5A1 SER 129 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 1za5A1 SER 129 HB3 -0.01 0.08 0.13 -0.04 3.93 4.08 1za5A1 ASP 130 H 0.00 -0.05 -0.53 -0.55 8.40 7.28 1za5A1 ASP 130 HA -0.00 0.21 0.66 -0.75 4.63 4.75 1za5A1 ASP 130 HB2 -0.00 0.05 0.12 -0.04 2.71 2.83 1za5A1 ASP 130 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 1za5A1 GLY 131 H 0.01 0.61 -0.34 -0.55 8.43 8.16 1za5A1 GLY 131 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 1za5A1 GLY 131 HA3 0.01 0.12 0.55 -0.51 4.01 4.17 1za5A1 LYS 132 H 0.00 -0.08 -0.40 -0.55 8.42 7.38 1za5A1 LYS 132 HA -0.02 0.16 0.65 -0.75 4.32 4.36 1za5A1 LYS 132 HB2 -0.02 -0.12 -0.02 -0.04 1.87 1.67 1za5A1 LYS 132 HB3 -0.05 0.11 0.05 -0.04 1.79 1.86 1za5A1 LYS 132 HG2 -0.01 0.04 -0.15 -0.04 1.46 1.30 1za5A1 LYS 132 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.36 1za5A1 LYS 132 HD2 -0.02 0.05 -0.12 -0.04 1.69 1.55 1za5A1 LYS 132 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1za5A1 LYS 132 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.91 1za5A1 LYS 132 HE3 -0.08 -0.02 0.07 -0.04 2.99 2.91 1za5A1 LEU 133 H -0.06 0.13 0.18 -0.55 8.37 8.06 1za5A1 LEU 133 HA 0.10 0.30 0.92 -0.75 4.35 4.93 1za5A1 LEU 133 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.56 1za5A1 LEU 133 HB3 0.32 0.00 0.05 -0.04 1.64 1.97 1za5A1 LEU 133 HG 0.04 0.03 -0.02 -0.04 1.64 1.64 1za5A1 LEU 133 HD13 0.14 -0.03 -0.24 -0.04 0.93 0.76 1za5A1 LEU 133 HD23 0.09 0.01 -0.22 -0.04 0.89 0.73 1za5A1 ALA 134 H 0.28 0.61 0.37 -0.55 8.40 9.10 1za5A1 ALA 134 HA 0.28 0.12 0.58 -0.75 4.34 4.56 1za5A1 ALA 134 HB3 0.12 0.02 -0.15 -0.04 1.41 1.35 1za5A1 ILE 135 H 0.36 0.22 0.16 -0.55 8.25 8.43 1za5A1 ILE 135 HA 0.40 0.37 1.08 -0.75 4.18 5.27 1za5A1 ILE 135 HB 0.26 -0.03 0.11 -0.04 1.89 2.19 1za5A1 ILE 135 HG12 0.54 0.06 -0.05 -0.04 1.49 2.00 1za5A1 ILE 135 HG13 0.55 -0.10 -0.19 -0.04 1.21 1.43 1za5A1 ILE 135 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 1za5A1 ILE 135 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1za5A1 VAL 136 H 0.30 0.54 0.25 -0.55 8.24 8.78 1za5A1 VAL 136 HA 0.13 0.17 0.81 -0.75 4.13 4.49 1za5A1 VAL 136 HB 0.09 0.06 -0.04 -0.04 2.12 2.19 1za5A1 VAL 136 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 1za5A1 VAL 136 HG23 0.11 -0.01 -0.23 -0.04 0.95 0.77 1za5A1 SER 137 H 0.13 0.21 0.16 -0.55 8.46 8.42 1za5A1 SER 137 HA 0.34 0.21 1.15 -0.75 4.49 5.43 1za5A1 SER 137 HB2 0.08 -0.05 0.03 -0.04 3.95 3.97 1za5A1 SER 137 HB3 0.09 0.12 0.02 -0.04 3.93 4.12 1za5A1 THR 138 H 0.43 0.81 0.36 -0.55 8.28 9.32 1za5A1 THR 138 HA 0.18 0.16 0.86 -0.75 4.39 4.83 1za5A1 THR 138 HB 0.26 -0.11 -0.13 -0.04 4.32 4.30 1za5A1 THR 138 HG23 0.07 -0.02 -0.48 -0.04 1.22 0.74 1za5A1 SER 139 H 0.15 0.12 0.14 -0.55 8.46 8.33 1za5A1 SER 139 HA 0.09 0.33 0.99 -0.75 4.49 5.15 1za5A1 SER 139 HB2 0.05 0.08 0.03 -0.04 3.95 4.07 1za5A1 SER 139 HB3 0.07 -0.07 0.12 -0.04 3.93 4.01 1za5A1 ASN 140 H -0.05 0.80 0.14 -0.55 8.53 8.88 1za5A1 ASN 140 HA 0.07 -0.03 0.21 -0.75 4.76 4.25 1za5A1 ASN 140 HB2 0.15 0.11 -0.09 -0.04 2.88 3.01 1za5A1 ASN 140 HB3 0.24 -0.02 0.15 -0.04 2.79 3.12 1za5A1 ASN 140 HD21 -0.05 0.02 0.01 -0.04 7.03 6.96 1za5A1 ASN 140 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 1za5A1 ALA 141 H 0.25 0.09 0.19 -0.55 8.40 8.38 1za5A1 ALA 141 HA 0.29 0.22 0.73 -0.75 4.34 4.82 1za5A1 ALA 141 HB3 -0.21 -0.02 0.07 -0.04 1.41 1.21 1za5A1 GLY 142 H 0.28 0.50 -0.19 -0.55 8.43 8.47 1za5A1 GLY 142 HA2 0.24 -0.00 0.32 -0.51 4.01 4.06 1za5A1 GLY 142 HA3 0.18 -0.03 0.25 -0.51 4.01 3.90 1za5A1 THR 143 H 0.01 0.22 0.15 -0.55 8.28 8.11 1za5A1 THR 143 HA -0.42 0.21 0.64 -0.75 4.39 4.08 1za5A1 THR 143 HB -0.22 0.19 -0.17 -0.04 4.32 4.07 1za5A1 THR 143 HG23 -0.26 -0.03 -0.05 -0.04 1.22 0.84 1za5A1 PRO 144 HA -0.36 0.05 0.33 -0.51 4.44 3.96 1za5A1 PRO 144 HB2 -0.56 0.12 -0.16 -0.04 2.28 1.64 1za5A1 PRO 144 HB3 -0.37 -0.02 -0.13 -0.04 2.02 1.46 1za5A1 PRO 144 HG2 -1.32 0.05 -0.13 -0.04 2.03 0.60 1za5A1 PRO 144 HG3 -0.96 0.03 -0.17 -0.04 2.03 0.89 1za5A1 PRO 144 HD2 -1.96 0.14 0.08 -0.04 3.68 1.90 1za5A1 PRO 144 HD3 -2.10 0.17 0.02 -0.04 3.65 1.70 1za5A1 LEU 145 H -0.58 0.03 -0.49 -0.55 8.37 6.78 1za5A1 LEU 145 HA -0.35 0.21 0.34 -0.75 4.35 3.80 1za5A1 LEU 145 HB2 -0.53 -0.04 -0.07 -0.04 1.64 0.95 1za5A1 LEU 145 HB3 -0.46 0.04 0.00 -0.04 1.64 1.18 1za5A1 LEU 145 HG -1.15 -0.06 -0.03 -0.04 1.64 0.36 1za5A1 LEU 145 HD13 -1.98 -0.01 -0.05 -0.04 0.93 -1.15 1za5A1 LEU 145 HD23 -0.56 0.04 -0.01 -0.04 0.89 0.31 1za5A1 THR 146 H -0.21 0.27 -0.46 -0.55 8.28 7.33 1za5A1 THR 146 HA -0.09 0.17 0.61 -0.75 4.39 4.32 1za5A1 THR 146 HB -0.07 -0.01 0.16 -0.04 4.32 4.35 1za5A1 THR 146 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 1za5A1 THR 147 H -0.16 0.55 -0.40 -0.55 8.28 7.72 1za5A1 THR 147 HA -0.08 0.16 0.82 -0.75 4.39 4.54 1za5A1 THR 147 HB -0.07 -0.13 0.16 -0.04 4.32 4.24 1za5A1 THR 147 HG23 -0.10 -0.00 -0.15 -0.04 1.22 0.92 1za5A1 ASP 148 H -0.06 0.06 0.12 -0.55 8.40 7.98 1za5A1 ASP 148 HA -0.06 0.26 0.67 -0.75 4.63 4.75 1za5A1 ASP 148 HB2 -0.03 -0.10 0.09 -0.04 2.71 2.62 1za5A1 ASP 148 HB3 -0.03 0.02 0.17 -0.04 2.70 2.82 1za5A1 ALA 149 H -0.09 0.00 -0.30 -0.55 8.40 7.47 1za5A1 ALA 149 HA -0.03 0.20 0.61 -0.75 4.34 4.37 1za5A1 ALA 149 HB3 -0.05 -0.04 -0.14 -0.04 1.41 1.14 1za5A1 THR 150 H 0.01 0.50 0.18 -0.55 8.28 8.42 1za5A1 THR 150 HA -0.04 0.22 0.80 -0.75 4.39 4.61 1za5A1 THR 150 HB 0.05 -0.06 0.17 -0.04 4.32 4.43 1za5A1 THR 150 HG23 0.08 0.05 -0.12 -0.04 1.22 1.18 1za5A1 PRO 151 HA 0.18 0.02 0.52 -0.51 4.44 4.66 1za5A1 PRO 151 HB2 -0.14 0.04 -0.12 -0.04 2.28 2.02 1za5A1 PRO 151 HB3 -0.27 -0.05 -0.01 -0.04 2.02 1.64 1za5A1 PRO 151 HG2 0.16 0.07 0.05 -0.04 2.03 2.27 1za5A1 PRO 151 HG3 -0.23 -0.04 -0.01 -0.04 2.03 1.71 1za5A1 PRO 151 HD2 -0.07 0.15 0.18 -0.04 3.68 3.90 1za5A1 PRO 151 HD3 -0.25 0.12 -0.05 -0.04 3.65 3.43 1za5A1 LEU 152 H 0.41 0.49 0.45 -0.55 8.37 9.17 1za5A1 LEU 152 HA 0.28 0.20 0.89 -0.75 4.35 4.97 1za5A1 LEU 152 HB2 0.30 -0.01 0.01 -0.04 1.64 1.90 1za5A1 LEU 152 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.74 1za5A1 LEU 152 HG 0.20 0.06 -0.16 -0.04 1.64 1.69 1za5A1 LEU 152 HD13 0.16 -0.03 -0.23 -0.04 0.93 0.79 1za5A1 LEU 152 HD23 0.12 0.05 -0.34 -0.04 0.89 0.68 1za5A1 LEU 153 H 0.55 0.29 0.38 -0.55 8.37 9.04 1za5A1 LEU 153 HA 0.36 0.19 0.70 -0.75 4.35 4.85 1za5A1 LEU 153 HB2 0.22 0.06 -0.14 -0.04 1.64 1.74 1za5A1 LEU 153 HB3 0.35 -0.10 0.03 -0.04 1.64 1.88 1za5A1 LEU 153 HG 0.22 0.03 -0.19 -0.04 1.64 1.66 1za5A1 LEU 153 HD13 -0.05 -0.00 0.10 -0.04 0.93 0.94 1za5A1 LEU 153 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1za5A1 THR 154 H 0.37 0.32 0.19 -0.55 8.28 8.61 1za5A1 THR 154 HA 0.17 0.29 0.88 -0.75 4.39 4.97 1za5A1 THR 154 HB -0.02 -0.02 -0.29 -0.04 4.32 3.95 1za5A1 THR 154 HG23 0.28 0.00 -0.24 -0.04 1.22 1.23 1za5A1 VAL 155 H -0.19 0.47 0.29 -0.55 8.24 8.26 1za5A1 VAL 155 HA -0.06 0.17 0.84 -0.75 4.13 4.32 1za5A1 VAL 155 HB -1.16 0.03 -0.09 -0.04 2.12 0.86 1za5A1 VAL 155 HG13 -0.42 0.03 0.02 -0.04 0.97 0.57 1za5A1 VAL 155 HG23 -0.79 0.03 -0.12 -0.04 0.95 0.03 1za5A1 ASP 156 H -0.48 0.18 0.10 -0.55 8.40 7.66 1za5A1 ASP 156 HA -1.36 0.13 0.76 -0.75 4.63 3.41 1za5A1 ASP 156 HB2 -1.76 0.04 0.08 -0.04 2.71 1.04 1za5A1 ASP 156 HB3 -1.06 0.02 0.18 -0.04 2.70 1.80 1za5A1 VAL 157 H -0.54 0.67 0.34 -0.55 8.24 8.17 1za5A1 VAL 157 HA -0.00 0.24 1.01 -0.75 4.13 4.62 1za5A1 VAL 157 HB -0.07 0.05 0.13 -0.04 2.12 2.20 1za5A1 VAL 157 HG13 -0.14 0.03 -0.21 -0.04 0.97 0.60 1za5A1 VAL 157 HG23 -0.19 0.00 -0.23 -0.04 0.95 0.49 1za5A1 TRP 158 H -0.28 0.09 -0.00 -0.55 7.97 7.23 1za5A1 TRP 158 HA -0.39 0.05 0.63 -0.75 4.62 4.15 1za5A1 TRP 158 HB2 -1.03 0.02 0.11 -0.04 3.23 2.29 1za5A1 TRP 158 HB3 -0.99 -0.12 0.06 -0.04 3.23 2.14 1za5A1 TRP 158 HD1 -0.84 0.18 0.15 -0.04 7.22 6.67 1za5A1 TRP 158 HE1 0.18 0.55 -0.06 -0.04 10.20 10.83 1za5A1 TRP 158 HE3 -0.02 -0.07 0.03 -0.04 7.59 7.48 1za5A1 TRP 158 HZ2 0.04 -0.07 -0.23 -0.04 7.44 7.13 1za5A1 TRP 158 HZ3 0.19 0.01 -0.00 -0.04 7.13 7.29 1za5A1 TRP 158 HH2 0.14 0.01 -0.04 -0.04 7.19 7.26 1za5A1 GLU 159 H -0.31 0.16 0.16 -0.55 8.60 8.06 1za5A1 GLU 159 HA -1.05 0.19 0.32 -0.75 4.29 3.00 1za5A1 GLU 159 HB2 -0.32 -0.03 0.09 -0.04 2.09 1.78 1za5A1 GLU 159 HB3 -0.43 -0.01 0.05 -0.04 1.99 1.56 1za5A1 GLU 159 HG2 -0.15 0.10 0.03 -0.04 2.34 2.28 1za5A1 GLU 159 HG3 -0.25 0.03 0.09 -0.04 2.34 2.16 1za5A1 HIS 160 H -0.42 0.09 -0.32 -0.55 8.41 7.21 1za5A1 HIS 160 HA -0.20 0.05 0.40 -0.75 4.63 4.13 1za5A1 HIS 160 HB2 -0.28 0.02 0.05 -0.04 3.26 3.01 1za5A1 HIS 160 HB3 -0.14 0.01 0.05 -0.04 3.20 3.07 1za5A1 HIS 160 HD2 0.03 0.00 -0.01 -0.04 6.97 6.95 1za5A1 HIS 160 HE1 -0.12 0.06 -0.05 -0.04 7.75 7.60 1za5A1 ALA 161 H -0.56 0.42 -0.45 -0.55 8.40 7.26 1za5A1 ALA 161 HA -0.35 0.04 0.43 -0.75 4.34 3.70 1za5A1 ALA 161 HB3 -0.25 0.04 0.02 -0.04 1.41 1.17 1za5A1 TYR 162 H -0.58 0.24 -0.29 -0.55 8.29 7.11 1za5A1 TYR 162 HA -0.06 0.17 0.93 -0.75 4.56 4.84 1za5A1 TYR 162 HB2 -0.12 -0.05 0.02 -0.04 3.06 2.86 1za5A1 TYR 162 HB3 -1.55 0.10 -0.20 -0.04 2.98 1.29 1za5A1 TYR 162 HD2 -0.41 0.02 -0.31 -0.04 7.15 6.41 1za5A1 TYR 162 HE2 -0.07 0.11 -0.19 -0.04 6.85 6.66 1za5A1 TYR 163 H -0.27 0.59 0.17 -0.55 8.29 8.23 1za5A1 TYR 163 HA -0.04 0.20 0.36 -0.75 4.56 4.33 1za5A1 TYR 163 HB2 -0.30 0.22 0.11 -0.04 3.06 3.04 1za5A1 TYR 163 HB3 -0.13 -0.02 -0.04 -0.04 2.98 2.74 1za5A1 TYR 163 HD2 -0.17 0.05 -0.08 -0.04 7.15 6.91 1za5A1 TYR 163 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 1za5A1 ILE 164 H 0.02 0.14 -0.23 -0.55 8.25 7.63 1za5A1 ILE 164 HA -0.03 0.09 0.38 -0.75 4.18 3.87 1za5A1 ILE 164 HB 0.03 -0.03 -0.00 -0.04 1.89 1.84 1za5A1 ILE 164 HG12 -0.09 0.03 -0.02 -0.04 1.49 1.38 1za5A1 ILE 164 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.14 1za5A1 ILE 164 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1za5A1 ILE 164 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1za5A1 ASP 165 H -0.00 0.11 -0.21 -0.55 8.40 7.75 1za5A1 ASP 165 HA -0.23 0.12 0.70 -0.75 4.63 4.47 1za5A1 ASP 165 HB2 -0.04 0.11 0.11 -0.04 2.71 2.84 1za5A1 ASP 165 HB3 -0.61 0.12 0.06 -0.04 2.70 2.22 1za5A1 TYR 166 H 0.05 0.58 0.03 -0.55 8.29 8.40 1za5A1 TYR 166 HA -0.02 0.20 0.91 -0.75 4.56 4.90 1za5A1 TYR 166 HB2 0.13 0.06 -0.13 -0.04 3.06 3.08 1za5A1 TYR 166 HB3 0.04 -0.05 0.07 -0.04 2.98 3.00 1za5A1 TYR 166 HD2 0.11 -0.03 -0.01 -0.04 7.15 7.18 1za5A1 TYR 166 HE2 0.10 0.05 0.01 -0.04 6.85 6.96 1za5A1 ARG 167 H -0.22 0.44 0.04 -0.55 8.46 8.17 1za5A1 ARG 167 HA -1.38 0.09 0.41 -0.75 4.34 2.70 1za5A1 ARG 167 HB2 -0.17 0.10 0.09 -0.04 1.90 1.88 1za5A1 ARG 167 HB3 -0.38 -0.09 0.24 -0.04 1.80 1.52 1za5A1 ARG 167 HG2 -0.18 0.04 -0.21 -0.04 1.67 1.28 1za5A1 ARG 167 HG3 -0.12 -0.01 -0.05 -0.04 1.67 1.44 1za5A1 ARG 167 HD2 -0.10 -0.03 0.01 -0.04 3.22 3.06 1za5A1 ARG 167 HD3 -0.28 -0.06 0.05 -0.04 3.22 2.89 1za5A1 ASN 168 H -0.17 0.12 0.21 -0.55 8.53 8.14 1za5A1 ASN 168 HA 0.28 0.11 0.48 -0.75 4.76 4.87 1za5A1 ASN 168 HB2 0.12 0.02 0.17 -0.04 2.88 3.15 1za5A1 ASN 168 HB3 0.16 -0.02 0.13 -0.04 2.79 3.02 1za5A1 ASN 168 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 1za5A1 ASN 168 HD22 0.05 0.00 -0.01 -0.04 7.74 7.75 1za5A1 ALA 169 H 0.04 0.56 -0.25 -0.55 8.40 8.21 1za5A1 ALA 169 HA 0.02 0.08 0.52 -0.75 4.34 4.21 1za5A1 ALA 169 HB3 0.09 0.01 0.18 -0.04 1.41 1.65 1za5A1 ARG 170 H -0.06 0.55 0.18 -0.55 8.46 8.58 1za5A1 ARG 170 HA -0.67 0.02 0.29 -0.75 4.34 3.22 1za5A1 ARG 170 HB2 -0.23 0.06 0.11 -0.04 1.90 1.81 1za5A1 ARG 170 HB3 -0.15 0.05 0.07 -0.04 1.80 1.73 1za5A1 ARG 170 HG2 -0.24 -0.11 -0.09 -0.04 1.67 1.19 1za5A1 ARG 170 HG3 -0.77 -0.04 -0.00 -0.04 1.67 0.82 1za5A1 ARG 170 HD2 -0.10 0.03 0.01 -0.04 3.22 3.12 1za5A1 ARG 170 HD3 -0.13 0.07 -0.09 -0.04 3.22 3.04 1za5A1 PRO 171 HA -0.06 0.09 0.44 -0.51 4.44 4.40 1za5A1 PRO 171 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1za5A1 PRO 171 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1za5A1 PRO 171 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1za5A1 PRO 171 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 1za5A1 PRO 171 HD2 -0.03 0.01 -0.03 -0.04 3.68 3.60 1za5A1 PRO 171 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 1za5A1 GLY 172 H -0.04 0.27 -0.30 -0.55 8.43 7.82 1za5A1 GLY 172 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 1za5A1 GLY 172 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 1za5A1 TYR 173 H -0.29 0.38 -0.14 -0.55 8.29 7.69 1za5A1 TYR 173 HA -1.15 0.06 0.40 -0.75 4.56 3.12 1za5A1 TYR 173 HB2 -0.52 -0.03 0.04 -0.04 3.06 2.50 1za5A1 TYR 173 HB3 -0.58 0.17 0.17 -0.04 2.98 2.70 1za5A1 TYR 173 HD2 -0.26 0.03 -0.02 -0.04 7.15 6.85 1za5A1 TYR 173 HE2 0.03 0.06 -0.06 -0.04 6.85 6.83 1za5A1 LEU 174 H -0.23 0.56 -0.16 -0.55 8.37 8.00 1za5A1 LEU 174 HA -0.51 0.01 0.36 -0.75 4.35 3.45 1za5A1 LEU 174 HB2 -0.11 0.08 0.14 -0.04 1.64 1.71 1za5A1 LEU 174 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 1za5A1 LEU 174 HG -0.13 0.03 -0.03 -0.04 1.64 1.47 1za5A1 LEU 174 HD13 -0.32 -0.02 -0.04 -0.04 0.93 0.52 1za5A1 LEU 174 HD23 -0.40 0.03 -0.11 -0.04 0.89 0.37 1za5A1 GLU 175 H -0.04 0.47 -0.26 -0.55 8.60 8.22 1za5A1 GLU 175 HA 0.22 -0.02 0.41 -0.75 4.29 4.14 1za5A1 GLU 175 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1za5A1 GLU 175 HB3 -0.07 0.18 0.22 -0.04 1.99 2.28 1za5A1 GLU 175 HG2 -0.15 -0.01 -0.15 -0.04 2.34 1.98 1za5A1 GLU 175 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 1za5A1 HIS 176 H 0.03 0.56 -0.08 -0.55 8.41 8.37 1za5A1 HIS 176 HA 0.05 -0.01 0.50 -0.75 4.63 4.41 1za5A1 HIS 176 HB2 0.08 0.15 0.17 -0.04 3.26 3.61 1za5A1 HIS 176 HB3 0.31 -0.07 0.10 -0.04 3.20 3.49 1za5A1 HIS 176 HD2 0.15 0.19 0.01 -0.04 6.97 7.27 1za5A1 HIS 176 HE1 0.20 -0.04 -0.04 -0.04 7.75 7.83 1za5A1 PHE 177 H -0.07 0.45 -0.28 -0.55 8.34 7.88 1za5A1 PHE 177 HA -0.24 0.01 0.40 -0.75 4.62 4.04 1za5A1 PHE 177 HB2 -0.71 0.01 0.06 -0.04 3.15 2.46 1za5A1 PHE 177 HB3 -0.68 0.21 0.22 -0.04 3.06 2.77 1za5A1 PHE 177 HD2 -1.02 0.02 -0.04 -0.04 7.28 6.20 1za5A1 PHE 177 HE2 -0.83 0.03 -0.04 -0.04 7.38 6.49 1za5A1 PHE 177 HZ -0.33 -0.02 -0.14 -0.04 7.32 6.79 1za5A1 TRP 178 H -0.10 0.50 -0.17 -0.55 7.97 7.65 1za5A1 TRP 178 HA -0.38 -0.00 0.42 -0.75 4.62 3.91 1za5A1 TRP 178 HB2 -0.05 0.22 0.15 -0.04 3.23 3.51 1za5A1 TRP 178 HB3 0.03 -0.07 0.06 -0.04 3.23 3.21 1za5A1 TRP 178 HD1 0.01 0.04 0.02 -0.04 7.22 7.25 1za5A1 TRP 178 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.09 1za5A1 TRP 178 HE3 0.11 0.02 0.06 -0.04 7.59 7.73 1za5A1 TRP 178 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 1za5A1 TRP 178 HZ3 0.38 -0.02 -0.05 -0.04 7.13 7.40 1za5A1 TRP 178 HH2 -0.70 -0.03 -0.09 -0.04 7.19 6.32 1za5A1 ALA 179 H -0.10 0.31 -0.43 -0.55 8.40 7.63 1za5A1 ALA 179 HA -0.07 -0.05 0.54 -0.75 4.34 4.01 1za5A1 ALA 179 HB3 -0.46 0.03 0.12 -0.04 1.41 1.06 1za5A1 LEU 180 H -0.35 0.48 -0.38 -0.55 8.37 7.57 1za5A1 LEU 180 HA -0.21 0.25 0.95 -0.75 4.35 4.58 1za5A1 LEU 180 HB2 -0.30 0.14 0.13 -0.04 1.64 1.57 1za5A1 LEU 180 HB3 -0.22 -0.21 0.15 -0.04 1.64 1.31 1za5A1 LEU 180 HG -0.13 0.11 -0.08 -0.04 1.64 1.49 1za5A1 LEU 180 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 1za5A1 LEU 180 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1za5A1 VAL 181 H -0.52 0.19 0.01 -0.55 8.24 7.37 1za5A1 VAL 181 HA -0.67 0.28 0.49 -0.75 4.13 3.47 1za5A1 VAL 181 HB -0.81 0.02 0.16 -0.04 2.12 1.44 1za5A1 VAL 181 HG13 -1.76 -0.04 -0.19 -0.04 0.97 -1.06 1za5A1 VAL 181 HG23 -1.00 0.02 0.06 -0.04 0.95 -0.01 1za5A1 ASN 182 H -0.38 0.84 0.22 -0.55 8.53 8.66 1za5A1 ASN 182 HA -0.16 0.07 0.66 -0.75 4.76 4.58 1za5A1 ASN 182 HB2 -0.14 0.13 -0.42 -0.04 2.88 2.42 1za5A1 ASN 182 HB3 -0.10 0.07 0.13 -0.04 2.79 2.86 1za5A1 ASN 182 HD21 0.01 -0.12 0.06 -0.04 7.03 6.94 1za5A1 ASN 182 HD22 -0.09 0.47 0.14 -0.04 7.74 8.21 1za5A1 TRP 183 H -0.09 0.39 0.09 -0.55 7.97 7.81 1za5A1 TRP 183 HA 0.02 0.05 0.36 -0.75 4.62 4.31 1za5A1 TRP 183 HB2 -0.02 0.06 0.04 -0.04 3.23 3.27 1za5A1 TRP 183 HB3 -0.02 -0.10 0.06 -0.04 3.23 3.13 1za5A1 TRP 183 HD1 -0.05 0.15 -0.11 -0.04 7.22 7.16 1za5A1 TRP 183 HE1 -0.03 0.43 -0.36 -0.04 10.20 10.20 1za5A1 TRP 183 HE3 0.02 -0.08 -0.03 -0.04 7.59 7.46 1za5A1 TRP 183 HZ2 0.41 0.07 0.01 -0.04 7.44 7.89 1za5A1 TRP 183 HZ3 0.09 -0.02 -0.08 -0.04 7.13 7.09 1za5A1 TRP 183 HH2 0.64 -0.03 -0.05 -0.04 7.19 7.71 1za5A1 GLU 184 H 0.14 0.16 -0.28 -0.55 8.60 8.07 1za5A1 GLU 184 HA 0.12 0.04 0.46 -0.75 4.29 4.15 1za5A1 GLU 184 HB2 0.09 0.05 0.06 -0.04 2.09 2.26 1za5A1 GLU 184 HB3 0.09 0.03 0.01 -0.04 1.99 2.07 1za5A1 GLU 184 HG2 0.08 -0.03 0.03 -0.04 2.34 2.38 1za5A1 GLU 184 HG3 0.09 -0.00 0.05 -0.04 2.34 2.43 1za5A1 PHE 185 H 0.19 0.26 -0.15 -0.55 8.34 8.10 1za5A1 PHE 185 HA 0.00 0.02 0.45 -0.75 4.62 4.34 1za5A1 PHE 185 HB2 -0.07 0.06 0.17 -0.04 3.15 3.28 1za5A1 PHE 185 HB3 -0.11 0.15 0.19 -0.04 3.06 3.25 1za5A1 PHE 185 HD2 -0.19 -0.03 -0.07 -0.04 7.28 6.95 1za5A1 PHE 185 HE2 -0.79 -0.01 -0.05 -0.04 7.38 6.49 1za5A1 PHE 185 HZ -0.29 -0.05 -0.03 -0.04 7.32 6.90 1za5A1 VAL 186 H 0.12 0.33 -0.06 -0.55 8.24 8.08 1za5A1 VAL 186 HA -0.06 0.28 0.44 -0.75 4.13 4.04 1za5A1 VAL 186 HB 0.39 -0.00 0.10 -0.04 2.12 2.57 1za5A1 VAL 186 HG13 0.30 -0.02 -0.14 -0.04 0.97 1.06 1za5A1 VAL 186 HG23 0.03 0.09 0.02 -0.04 0.95 1.04 1za5A1 ALA 187 H 0.13 0.52 -0.29 -0.55 8.40 8.22 1za5A1 ALA 187 HA 0.06 -0.05 0.43 -0.75 4.34 4.03 1za5A1 ALA 187 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 1za5A1 LYS 188 H 0.02 0.45 -0.19 -0.55 8.42 8.15 1za5A1 LYS 188 HA 0.03 -0.01 0.45 -0.75 4.32 4.03 1za5A1 LYS 188 HB2 0.07 0.01 0.14 -0.04 1.87 2.04 1za5A1 LYS 188 HB3 -0.03 0.16 0.19 -0.04 1.79 2.07 1za5A1 LYS 188 HG2 0.04 0.01 -0.15 -0.04 1.46 1.32 1za5A1 LYS 188 HG3 0.05 -0.06 0.04 -0.04 1.46 1.46 1za5A1 LYS 188 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.74 1za5A1 LYS 188 HD3 0.18 0.03 -0.01 -0.04 1.68 1.85 1za5A1 LYS 188 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 1za5A1 LYS 188 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 1za5A1 ASN 189 H -0.17 0.57 -0.09 -0.55 8.53 8.29 1za5A1 ASN 189 HA -0.02 -0.01 0.41 -0.75 4.76 4.38 1za5A1 ASN 189 HB2 -0.06 0.09 0.24 -0.04 2.88 3.11 1za5A1 ASN 189 HB3 0.08 0.12 0.13 -0.04 2.79 3.08 1za5A1 ASN 189 HD21 -2.04 -0.12 -0.11 -0.04 7.03 4.73 1za5A1 ASN 189 HD22 -0.35 0.31 0.03 -0.04 7.74 7.68 1za5A1 LEU 190 H 0.02 0.38 -0.24 -0.55 8.37 7.99 1za5A1 LEU 190 HA 0.06 0.06 0.42 -0.75 4.35 4.15 1za5A1 LEU 190 HB2 0.07 -0.01 0.05 -0.04 1.64 1.71 1za5A1 LEU 190 HB3 0.04 0.02 0.12 -0.04 1.64 1.79 1za5A1 LEU 190 HG 0.03 0.03 -0.25 -0.04 1.64 1.41 1za5A1 LEU 190 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1za5A1 LEU 190 HD23 0.03 -0.05 -0.15 -0.04 0.89 0.68 1za5A1 ALA 191 H 0.03 0.42 -0.16 -0.55 8.40 8.14 1za5A1 ALA 191 HA 0.03 0.07 0.55 -0.75 4.34 4.23 1za5A1 ALA 191 HB3 0.03 -0.04 0.10 -0.04 1.41 1.45 1za5A1 ALA 192 H 0.04 0.24 -0.51 -0.55 8.40 7.62 1za5A1 ALA 192 HA 0.04 -0.00 0.16 -0.75 4.34 3.79 1za5A1 ALA 192 HB3 0.06 0.05 0.06 -0.04 1.41 1.53