============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 18 0.900 25.329 34.229 7.365 -99.200 -91.000 TRP 25 1.040 14.531 36.228 10.571 -99.200 -91.000 TRP6 25 1.020 13.138 34.933 11.944 -99.200 -91.000 PHE 26 1.000 15.356 42.540 15.193 -99.200 -91.000 HIS 28 0.900 10.773 41.816 18.559 -99.200 -91.000 TYR 30 0.840 8.277 37.112 10.658 -99.200 -91.000 PHE 33 1.000 4.584 38.778 21.440 -99.200 -91.000 PHE 39 1.000 -1.332 29.135 28.641 -99.200 -91.000 PHE 41 1.000 0.220 30.075 39.439 -99.200 -91.000 TRP 47 1.040 -3.895 23.770 24.039 -99.200 -91.000 TRP6 47 1.020 -4.248 21.433 23.762 -99.200 -91.000 TRP 73 1.040 38.341 36.219 9.902 -99.200 -91.000 TRP6 73 1.020 36.667 37.820 9.461 -99.200 -91.000 TRP 74 1.040 35.235 27.193 13.971 -99.200 -91.000 TRP6 74 1.020 33.799 26.136 12.398 -99.200 -91.000 TRP 77 1.040 29.791 29.496 10.565 -99.200 -91.000 TRP6 77 1.020 27.781 30.426 9.741 -99.200 -91.000 TRP 81 1.040 24.705 27.278 12.510 -99.200 -91.000 TRP6 81 1.020 24.717 25.707 14.261 -99.200 -91.000 HIS 86 0.900 18.476 31.509 21.985 -99.200 -91.000 HIS 88 0.900 16.513 29.703 12.418 -99.200 -91.000 TYR 95 0.840 2.337 30.966 15.003 -99.200 -91.000 TYR 114 0.840 30.048 12.675 13.482 -99.200 -91.000 TYR 122 0.840 25.291 15.686 11.778 -99.200 -91.000 PHE 125 1.000 25.365 14.862 3.005 -99.200 -91.000 TYR 126 0.840 20.667 18.899 11.831 -99.200 -91.000 PHE 133 1.000 10.717 19.530 9.066 -99.200 -91.000 HIS 160 0.900 21.858 28.801 9.687 -99.200 -91.000 PHE 163 1.000 30.251 30.491 7.041 -99.200 -91.000 PHE 164 1.000 28.021 24.708 9.348 -99.200 -91.000 HIS 170 0.900 40.384 25.398 1.211 -99.200 -91.000 TYR 174 0.840 44.796 20.612 3.929 -99.200 -91.000 TYR 200 0.840 7.954 14.893 19.097 -99.200 -91.000 PHE 213 1.000 13.719 15.709 5.590 -99.200 -91.000 TRP 229 1.040 30.045 19.526 -1.446 -99.200 -91.000 TRP6 229 1.020 29.008 18.255 0.207 -99.200 -91.000 PHE 240 1.000 25.687 6.332 -0.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1za0A1 ASP 8 HA 0.00 0.06 0.15 -0.75 4.63 4.09 1za0A1 ASP 8 HB2 0.00 -0.10 0.16 -0.04 2.71 2.73 1za0A1 ASP 8 HB3 -0.00 0.10 0.09 -0.04 2.70 2.85 1za0A1 ALA 9 H 0.02 0.12 0.13 -0.55 8.40 8.12 1za0A1 ALA 9 HA -0.02 0.15 0.19 -0.75 4.34 3.91 1za0A1 ALA 9 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 1za0A1 LEU 10 H 0.04 0.06 0.04 -0.55 8.37 7.96 1za0A1 LEU 10 HA -0.08 0.12 0.49 -0.75 4.35 4.13 1za0A1 LEU 10 HB2 0.12 0.02 0.12 -0.04 1.64 1.86 1za0A1 LEU 10 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 1za0A1 LEU 10 HG -0.05 0.04 -0.18 -0.04 1.64 1.41 1za0A1 LEU 10 HD13 0.12 0.02 -0.00 -0.04 0.93 1.03 1za0A1 LEU 10 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.79 1za0A1 THR 11 H -0.06 0.08 -0.16 -0.55 8.28 7.59 1za0A1 THR 11 HA -0.13 -0.01 0.39 -0.75 4.39 3.88 1za0A1 THR 11 HB -0.05 0.23 0.03 -0.04 4.32 4.49 1za0A1 THR 11 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 1za0A1 LEU 12 H -0.06 0.37 -0.40 -0.55 8.37 7.73 1za0A1 LEU 12 HA -0.02 0.02 0.53 -0.75 4.35 4.12 1za0A1 LEU 12 HB2 -0.06 0.07 0.17 -0.04 1.64 1.78 1za0A1 LEU 12 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1za0A1 LEU 12 HG -0.01 0.23 0.04 -0.04 1.64 1.85 1za0A1 LEU 12 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1za0A1 LEU 12 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1za0A1 GLU 13 H -0.18 0.56 0.11 -0.55 8.60 8.54 1za0A1 GLU 13 HA -0.11 0.04 0.62 -0.75 4.29 4.09 1za0A1 GLU 13 HB2 -0.39 0.04 0.29 -0.04 2.09 1.99 1za0A1 GLU 13 HB3 -0.22 -0.04 0.04 -0.04 1.99 1.73 1za0A1 GLU 13 HG2 -0.50 0.06 0.11 -0.04 2.34 1.97 1za0A1 GLU 13 HG3 -2.11 -0.09 0.02 -0.04 2.34 0.12 1za0A1 LEU 14 H -0.07 0.46 -0.26 -0.55 8.37 7.95 1za0A1 LEU 14 HA -0.08 0.07 0.44 -0.75 4.35 4.03 1za0A1 LEU 14 HB2 -0.08 0.07 0.05 -0.04 1.64 1.64 1za0A1 LEU 14 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.52 1za0A1 LEU 14 HG 0.03 0.04 -0.08 -0.04 1.64 1.59 1za0A1 LEU 14 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.66 1za0A1 LEU 14 HD23 0.10 0.01 0.00 -0.04 0.89 0.96 1za0A1 GLU 15 H -0.05 0.41 -0.20 -0.55 8.60 8.22 1za0A1 GLU 15 HA 0.06 -0.10 0.26 -0.75 4.29 3.76 1za0A1 GLU 15 HB2 0.05 0.19 0.22 -0.04 2.09 2.51 1za0A1 GLU 15 HB3 0.02 0.12 0.14 -0.04 1.99 2.23 1za0A1 GLU 15 HG2 0.19 0.06 0.05 -0.04 2.34 2.61 1za0A1 GLU 15 HG3 0.20 -0.06 0.05 -0.04 2.34 2.49 1za0A1 PRO 16 HA -0.20 0.05 0.50 -0.51 4.44 4.27 1za0A1 PRO 16 HB2 -0.21 0.06 -0.02 -0.04 2.28 2.08 1za0A1 PRO 16 HB3 -0.14 0.02 0.10 -0.04 2.02 1.96 1za0A1 PRO 16 HG2 -0.13 0.11 0.08 -0.04 2.03 2.05 1za0A1 PRO 16 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 1za0A1 PRO 16 HD2 -0.19 0.27 -0.28 -0.04 3.68 3.44 1za0A1 PRO 16 HD3 -0.08 0.21 0.03 -0.04 3.65 3.77 1za0A1 VAL 17 H -0.24 0.29 -0.32 -0.55 8.24 7.43 1za0A1 VAL 17 HA -0.25 0.08 0.50 -0.75 4.13 3.70 1za0A1 VAL 17 HB -0.19 0.09 0.17 -0.04 2.12 2.16 1za0A1 VAL 17 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.67 1za0A1 VAL 17 HG23 -0.52 0.02 0.05 -0.04 0.95 0.45 1za0A1 VAL 18 H -0.08 0.66 0.05 -0.55 8.24 8.32 1za0A1 VAL 18 HA -0.02 0.04 0.41 -0.75 4.13 3.80 1za0A1 VAL 18 HB 0.17 0.08 0.12 -0.04 2.12 2.45 1za0A1 VAL 18 HG13 0.51 -0.04 -0.22 -0.04 0.97 1.18 1za0A1 VAL 18 HG23 0.28 0.05 -0.00 -0.04 0.95 1.23 1za0A1 GLU 19 H -0.30 0.54 -0.19 -0.55 8.60 8.10 1za0A1 GLU 19 HA -1.02 -0.02 0.33 -0.75 4.29 2.83 1za0A1 GLU 19 HB2 -1.38 -0.03 0.13 -0.04 2.09 0.76 1za0A1 GLU 19 HB3 -0.59 0.13 0.17 -0.04 1.99 1.65 1za0A1 GLU 19 HG2 -0.74 0.03 -0.28 -0.04 2.34 1.31 1za0A1 GLU 19 HG3 -2.28 -0.05 0.01 -0.04 2.34 -0.02 1za0A1 ALA 20 H -0.36 0.52 -0.11 -0.55 8.40 7.91 1za0A1 ALA 20 HA -0.27 0.02 0.54 -0.75 4.34 3.87 1za0A1 ALA 20 HB3 -0.23 0.03 0.13 -0.04 1.41 1.30 1za0A1 ASN 21 H -0.42 0.54 -0.22 -0.55 8.53 7.89 1za0A1 ASN 21 HA -0.40 0.05 0.45 -0.75 4.76 4.10 1za0A1 ASN 21 HB2 -1.14 0.12 0.18 -0.04 2.88 2.01 1za0A1 ASN 21 HB3 -2.28 -0.06 0.01 -0.04 2.79 0.43 1za0A1 ASN 21 HD21 -0.30 -0.06 -0.01 -0.04 7.03 6.62 1za0A1 ASN 21 HD22 -0.41 0.57 0.14 -0.04 7.74 8.00 1za0A1 MET 22 H -0.19 0.67 -0.01 -0.55 8.47 8.40 1za0A1 MET 22 HA 0.33 -0.01 0.47 -0.75 4.52 4.56 1za0A1 MET 22 HB2 0.13 0.14 0.22 -0.04 2.15 2.60 1za0A1 MET 22 HB3 0.38 0.00 -0.04 -0.04 2.03 2.33 1za0A1 MET 22 HG2 0.50 -0.00 0.02 -0.04 2.63 3.11 1za0A1 MET 22 HG3 0.66 -0.03 0.00 -0.04 2.56 3.15 1za0A1 MET 22 HE3 0.26 0.01 -0.06 -0.04 2.10 2.27 1za0A1 THR 23 H -0.16 0.61 -0.16 -0.55 8.28 8.01 1za0A1 THR 23 HA 0.08 -0.02 0.42 -0.75 4.39 4.12 1za0A1 THR 23 HB -0.15 0.10 0.19 -0.04 4.32 4.41 1za0A1 THR 23 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 1za0A1 ARG 24 H -0.09 0.65 -0.07 -0.55 8.46 8.39 1za0A1 ARG 24 HA -0.01 0.00 0.56 -0.75 4.34 4.13 1za0A1 ARG 24 HB2 -0.10 0.03 0.13 -0.04 1.90 1.92 1za0A1 ARG 24 HB3 -0.10 0.08 0.15 -0.04 1.80 1.89 1za0A1 ARG 24 HG2 -0.02 0.01 -0.24 -0.04 1.67 1.38 1za0A1 ARG 24 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 1za0A1 ARG 24 HD2 -0.05 -0.01 -0.06 -0.04 3.22 3.07 1za0A1 ARG 24 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.05 1za0A1 HIS 25 H 0.13 0.61 -0.21 -0.55 8.41 8.40 1za0A1 HIS 25 HA 0.10 0.01 0.28 -0.75 4.63 4.26 1za0A1 HIS 25 HB2 0.15 0.06 0.13 -0.04 3.26 3.57 1za0A1 HIS 25 HB3 0.24 0.00 0.23 -0.04 3.20 3.63 1za0A1 HIS 25 HD2 0.24 0.00 -0.21 -0.04 6.97 6.96 1za0A1 HIS 25 HE1 0.62 -0.02 -0.09 -0.04 7.75 8.22 1za0A1 LEU 26 H 0.26 0.62 0.01 -0.55 8.37 8.72 1za0A1 LEU 26 HA 0.19 -0.04 0.38 -0.75 4.35 4.13 1za0A1 LEU 26 HB2 0.16 0.09 0.14 -0.04 1.64 1.99 1za0A1 LEU 26 HB3 0.14 -0.05 0.03 -0.04 1.64 1.71 1za0A1 LEU 26 HG 0.26 0.09 0.10 -0.04 1.64 2.05 1za0A1 LEU 26 HD13 0.21 -0.02 -0.03 -0.04 0.93 1.04 1za0A1 LEU 26 HD23 0.19 -0.02 0.00 -0.04 0.89 1.02 1za0A1 ASP 27 H 0.08 0.50 -0.21 -0.55 8.40 8.22 1za0A1 ASP 27 HA 0.05 0.00 0.39 -0.75 4.63 4.33 1za0A1 ASP 27 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1za0A1 ASP 27 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 1za0A1 THR 28 H 0.03 0.47 -0.22 -0.55 8.28 8.01 1za0A1 THR 28 HA 0.01 0.15 0.90 -0.75 4.39 4.70 1za0A1 THR 28 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1za0A1 THR 28 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 1za0A1 GLU 29 H 0.04 0.27 -0.27 -0.55 8.60 8.09 1za0A1 GLU 29 HA -0.01 -0.03 0.39 -0.75 4.29 3.88 1za0A1 GLU 29 HB2 0.06 -0.15 0.05 -0.04 2.09 2.01 1za0A1 GLU 29 HB3 0.09 0.08 0.12 -0.04 1.99 2.24 1za0A1 GLU 29 HG2 0.06 0.20 0.11 -0.04 2.34 2.67 1za0A1 GLU 29 HG3 0.05 -0.14 -0.17 -0.04 2.34 2.04 1za0A1 ASP 30 H 0.05 0.12 -0.01 -0.55 8.40 8.02 1za0A1 ASP 30 HA 0.05 0.09 0.53 -0.75 4.63 4.54 1za0A1 ASP 30 HB2 0.03 0.15 -0.08 -0.04 2.71 2.77 1za0A1 ASP 30 HB3 0.05 -0.04 0.15 -0.04 2.70 2.82 1za0A1 ILE 31 H 0.04 0.14 0.01 -0.55 8.25 7.88 1za0A1 ILE 31 HA -0.03 -0.00 0.21 -0.75 4.18 3.60 1za0A1 ILE 31 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 1za0A1 ILE 31 HG12 0.02 0.03 -0.02 -0.04 1.49 1.47 1za0A1 ILE 31 HG13 -0.02 0.01 -0.00 -0.04 1.21 1.15 1za0A1 ILE 31 HG23 -0.48 -0.01 -0.11 -0.04 0.93 0.30 1za0A1 ILE 31 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 1za0A1 TRP 32 H -0.18 0.16 0.21 -0.55 7.97 7.61 1za0A1 TRP 32 HA -0.16 0.14 0.65 -0.75 4.62 4.49 1za0A1 TRP 32 HB2 0.15 -0.02 0.07 -0.04 3.23 3.39 1za0A1 TRP 32 HB3 0.01 0.12 0.01 -0.04 3.23 3.33 1za0A1 TRP 32 HD1 -0.06 0.12 0.03 -0.04 7.22 7.27 1za0A1 TRP 32 HE1 0.01 0.04 -0.09 -0.04 10.20 10.12 1za0A1 TRP 32 HE3 0.13 0.12 -0.35 -0.04 7.59 7.45 1za0A1 TRP 32 HZ2 0.09 0.01 -0.17 -0.04 7.44 7.33 1za0A1 TRP 32 HZ3 -0.07 -0.02 -0.09 -0.04 7.13 6.92 1za0A1 TRP 32 HH2 -0.05 0.00 -0.09 -0.04 7.19 7.02 1za0A1 PHE 33 H 0.33 0.23 0.12 -0.55 8.34 8.47 1za0A1 PHE 33 HA -0.26 0.16 0.83 -0.75 4.62 4.60 1za0A1 PHE 33 HB2 -0.38 -0.01 0.09 -0.04 3.15 2.81 1za0A1 PHE 33 HB3 -0.48 -0.05 0.08 -0.04 3.06 2.56 1za0A1 PHE 33 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1za0A1 PHE 33 HE2 0.03 0.03 -0.08 -0.04 7.38 7.32 1za0A1 PHE 33 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 1za0A1 ALA 34 H -0.13 0.23 0.13 -0.55 8.40 8.09 1za0A1 ALA 34 HA 0.35 0.12 0.47 -0.75 4.34 4.52 1za0A1 ALA 34 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1za0A1 HIS 35 H 0.07 0.08 -0.17 -0.55 8.41 7.85 1za0A1 HIS 35 HA 0.32 0.10 0.24 -0.75 4.63 4.55 1za0A1 HIS 35 HB2 0.34 0.05 0.10 -0.04 3.26 3.72 1za0A1 HIS 35 HB3 0.20 0.00 0.07 -0.04 3.20 3.44 1za0A1 HIS 35 HD2 0.12 0.04 -0.31 -0.04 6.97 6.78 1za0A1 HIS 35 HE1 -0.36 0.03 -0.02 -0.04 7.75 7.36 1za0A1 ASP 36 H 0.01 0.23 -0.58 -0.55 8.40 7.51 1za0A1 ASP 36 HA 0.14 0.10 0.52 -0.75 4.63 4.64 1za0A1 ASP 36 HB2 0.16 0.16 0.09 -0.04 2.71 3.08 1za0A1 ASP 36 HB3 -0.11 0.02 0.07 -0.04 2.70 2.63 1za0A1 TYR 37 H 0.34 0.55 -0.24 -0.55 8.29 8.40 1za0A1 TYR 37 HA 0.09 0.15 0.82 -0.75 4.56 4.87 1za0A1 TYR 37 HB2 0.21 0.07 0.12 -0.04 3.06 3.42 1za0A1 TYR 37 HB3 0.08 -0.06 0.16 -0.04 2.98 3.12 1za0A1 TYR 37 HD2 0.17 0.10 -0.02 -0.04 7.15 7.36 1za0A1 TYR 37 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.71 1za0A1 VAL 38 H 0.08 0.31 -0.34 -0.55 8.24 7.74 1za0A1 VAL 38 HA -0.03 0.23 0.89 -0.75 4.13 4.46 1za0A1 VAL 38 HB -0.67 0.02 0.08 -0.04 2.12 1.52 1za0A1 VAL 38 HG13 -0.82 -0.01 -0.29 -0.04 0.97 -0.20 1za0A1 VAL 38 HG23 0.07 0.04 -0.22 -0.04 0.95 0.80 1za0A1 PRO 39 HA -0.02 0.09 0.54 -0.51 4.44 4.54 1za0A1 PRO 39 HB2 -0.05 -0.02 0.16 -0.04 2.28 2.34 1za0A1 PRO 39 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1za0A1 PRO 39 HG2 -0.21 0.07 0.05 -0.04 2.03 1.90 1za0A1 PRO 39 HG3 -0.13 0.01 0.06 -0.04 2.03 1.93 1za0A1 PRO 39 HD2 -0.30 0.13 0.12 -0.04 3.68 3.59 1za0A1 PRO 39 HD3 -0.01 0.21 0.10 -0.04 3.65 3.91 1za0A1 PHE 40 H 0.00 0.49 0.14 -0.55 8.34 8.42 1za0A1 PHE 40 HA 0.02 0.07 0.27 -0.75 4.62 4.22 1za0A1 PHE 40 HB2 0.03 -0.01 0.13 -0.04 3.15 3.26 1za0A1 PHE 40 HB3 0.02 0.02 0.02 -0.04 3.06 3.07 1za0A1 PHE 40 HD2 0.05 0.02 0.07 -0.04 7.28 7.38 1za0A1 PHE 40 HE2 0.11 0.04 0.06 -0.04 7.38 7.54 1za0A1 PHE 40 HZ 0.11 -0.06 -0.01 -0.04 7.32 7.31 1za0A1 ASP 41 H 0.12 0.04 -0.25 -0.55 8.40 7.76 1za0A1 ASP 41 HA 0.07 0.04 0.32 -0.75 4.63 4.31 1za0A1 ASP 41 HB2 0.03 -0.04 -0.03 -0.04 2.71 2.63 1za0A1 ASP 41 HB3 0.03 0.05 -0.09 -0.04 2.70 2.64 1za0A1 GLN 42 H 0.01 0.35 -0.33 -0.55 8.47 7.95 1za0A1 GLN 42 HA -0.00 0.05 0.62 -0.75 4.36 4.28 1za0A1 GLN 42 HB2 -0.05 0.14 -0.00 -0.04 2.15 2.19 1za0A1 GLN 42 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 1za0A1 GLN 42 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1za0A1 GLN 42 HG3 -0.02 -0.12 0.00 -0.04 2.39 2.22 1za0A1 GLN 42 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.88 1za0A1 GLN 42 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.61 1za0A1 GLY 43 H 0.05 0.42 -0.21 -0.55 8.43 8.14 1za0A1 GLY 43 HA2 0.02 0.23 0.55 -0.51 4.01 4.30 1za0A1 GLY 43 HA3 0.08 -0.08 0.34 -0.51 4.01 3.84 1za0A1 GLU 44 H -0.04 0.24 0.23 -0.55 8.60 8.48 1za0A1 GLU 44 HA -0.01 0.07 0.53 -0.75 4.29 4.12 1za0A1 GLU 44 HB2 -0.07 -0.07 0.13 -0.04 2.09 2.03 1za0A1 GLU 44 HB3 -0.05 0.15 -0.05 -0.04 1.99 2.00 1za0A1 GLU 44 HG2 -0.11 0.08 0.01 -0.04 2.34 2.28 1za0A1 GLU 44 HG3 -0.22 0.01 -0.06 -0.04 2.34 2.03 1za0A1 ASN 45 H -0.01 0.14 0.11 -0.55 8.53 8.22 1za0A1 ASN 45 HA 0.11 -0.02 0.45 -0.75 4.76 4.54 1za0A1 ASN 45 HB2 0.01 -0.00 0.02 -0.04 2.88 2.87 1za0A1 ASN 45 HB3 0.07 0.04 -0.13 -0.04 2.79 2.73 1za0A1 ASN 45 HD21 0.03 -0.06 0.03 -0.04 7.03 7.00 1za0A1 ASN 45 HD22 0.03 0.44 0.04 -0.04 7.74 8.22 1za0A1 PHE 46 H 0.38 0.05 0.17 -0.55 8.34 8.39 1za0A1 PHE 46 HA 0.08 0.53 0.54 -0.75 4.62 5.01 1za0A1 PHE 46 HB2 0.10 -0.03 0.11 -0.04 3.15 3.28 1za0A1 PHE 46 HB3 0.10 -0.17 0.11 -0.04 3.06 3.06 1za0A1 PHE 46 HD2 0.10 -0.14 0.11 -0.04 7.28 7.31 1za0A1 PHE 46 HE2 0.13 -0.02 0.07 -0.04 7.38 7.51 1za0A1 PHE 46 HZ 0.09 0.08 0.11 -0.04 7.32 7.56 1za0A1 ALA 47 H 0.26 0.14 -0.21 -0.55 8.40 8.05 1za0A1 ALA 47 HA 0.09 0.28 0.02 -0.75 4.34 3.97 1za0A1 ALA 47 HB3 0.13 -0.01 0.01 -0.04 1.41 1.50 1za0A1 PHE 48 H 0.31 0.04 -0.18 -0.55 8.34 7.96 1za0A1 PHE 48 HA 0.05 0.10 0.45 -0.75 4.62 4.47 1za0A1 PHE 48 HB2 0.06 -0.04 0.07 -0.04 3.15 3.20 1za0A1 PHE 48 HB3 0.07 -0.00 -0.04 -0.04 3.06 3.04 1za0A1 PHE 48 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1za0A1 PHE 48 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 1za0A1 PHE 48 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1za0A1 LEU 49 H 0.19 0.17 -0.50 -0.55 8.37 7.69 1za0A1 LEU 49 HA -0.04 0.20 0.76 -0.75 4.35 4.51 1za0A1 LEU 49 HB2 0.13 -0.04 0.05 -0.04 1.64 1.74 1za0A1 LEU 49 HB3 0.06 0.03 0.16 -0.04 1.64 1.86 1za0A1 LEU 49 HG 0.26 -0.12 -0.14 -0.04 1.64 1.60 1za0A1 LEU 49 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 1za0A1 LEU 49 HD23 0.06 0.04 -0.10 -0.04 0.89 0.85 1za0A1 GLY 50 H 0.02 0.44 -0.46 -0.55 8.43 7.89 1za0A1 GLY 50 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 1za0A1 GLY 50 HA3 -0.01 0.05 0.36 -0.51 4.01 3.91 1za0A1 GLY 51 H 0.05 0.34 -0.40 -0.55 8.43 7.88 1za0A1 GLY 51 HA2 -0.01 0.14 0.68 -0.51 4.01 4.31 1za0A1 GLY 51 HA3 -0.01 0.17 0.12 -0.51 4.01 3.77 1za0A1 ARG 52 H -0.07 0.51 0.10 -0.55 8.46 8.45 1za0A1 ARG 52 HA 0.03 0.09 0.82 -0.75 4.34 4.52 1za0A1 ARG 52 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 1za0A1 ARG 52 HB3 -0.02 0.02 -0.10 -0.04 1.80 1.65 1za0A1 ARG 52 HG2 -0.08 -0.02 0.02 -0.04 1.67 1.55 1za0A1 ARG 52 HG3 -0.09 0.11 -0.15 -0.04 1.67 1.49 1za0A1 ARG 52 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.05 1za0A1 ARG 52 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1za0A1 ASP 53 H 0.08 0.13 0.15 -0.55 8.40 8.21 1za0A1 ASP 53 HA 0.38 0.02 0.61 -0.75 4.63 4.89 1za0A1 ASP 53 HB2 0.14 0.05 0.15 -0.04 2.71 3.01 1za0A1 ASP 53 HB3 0.25 0.07 0.21 -0.04 2.70 3.19 1za0A1 TRP 54 H 0.55 0.00 0.21 -0.55 7.97 8.18 1za0A1 TRP 54 HA 0.06 0.18 0.61 -0.75 4.62 4.72 1za0A1 TRP 54 HB2 0.29 0.03 0.19 -0.04 3.23 3.70 1za0A1 TRP 54 HB3 0.14 -0.13 0.11 -0.04 3.23 3.31 1za0A1 TRP 54 HD1 0.09 0.05 0.03 -0.04 7.22 7.35 1za0A1 TRP 54 HE1 0.05 0.40 -0.31 -0.04 10.20 10.30 1za0A1 TRP 54 HE3 0.06 -0.03 -0.20 -0.04 7.59 7.37 1za0A1 TRP 54 HZ2 0.03 0.12 -0.19 -0.04 7.44 7.35 1za0A1 TRP 54 HZ3 0.03 0.00 -0.05 -0.04 7.13 7.07 1za0A1 TRP 54 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 1za0A1 ASP 55 H -0.76 0.29 0.23 -0.55 8.40 7.61 1za0A1 ASP 55 HA -0.84 0.11 0.22 -0.75 4.63 3.38 1za0A1 ASP 55 HB2 -0.28 0.00 0.17 -0.04 2.71 2.56 1za0A1 ASP 55 HB3 -0.20 0.11 -0.05 -0.04 2.70 2.52 1za0A1 PRO 56 HA -0.53 0.09 0.36 -0.51 4.44 3.85 1za0A1 PRO 56 HB2 -0.16 0.04 0.06 -0.04 2.28 2.17 1za0A1 PRO 56 HB3 -0.05 0.06 0.11 -0.04 2.02 2.09 1za0A1 PRO 56 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1za0A1 PRO 56 HG3 -0.04 0.02 0.08 -0.04 2.03 2.06 1za0A1 PRO 56 HD2 -0.31 0.12 0.19 -0.04 3.68 3.64 1za0A1 PRO 56 HD3 -0.49 0.13 0.19 -0.04 3.65 3.44 1za0A1 SER 57 H -0.31 0.04 -0.30 -0.55 8.46 7.34 1za0A1 SER 57 HA -0.11 0.11 0.43 -0.75 4.49 4.17 1za0A1 SER 57 HB2 -0.10 0.02 0.07 -0.04 3.95 3.91 1za0A1 SER 57 HB3 -0.15 -0.08 0.05 -0.04 3.93 3.71 1za0A1 GLN 58 H -0.36 0.37 -0.19 -0.55 8.47 7.74 1za0A1 GLN 58 HA -0.08 0.09 0.65 -0.75 4.36 4.27 1za0A1 GLN 58 HB2 -0.25 0.07 0.13 -0.04 2.15 2.05 1za0A1 GLN 58 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1za0A1 GLN 58 HG2 -0.12 0.04 0.01 -0.04 2.40 2.29 1za0A1 GLN 58 HG3 -0.24 -0.14 -0.00 -0.04 2.39 1.97 1za0A1 GLN 58 HE21 -0.10 0.49 0.07 -0.04 6.97 7.38 1za0A1 GLN 58 HE22 -0.15 -0.06 -0.02 -0.04 7.69 7.42 1za0A1 SER 59 H -0.03 0.25 -0.19 -0.55 8.46 7.95 1za0A1 SER 59 HA 0.14 0.06 0.69 -0.75 4.49 4.63 1za0A1 THR 60 H 0.07 0.06 0.20 -0.55 8.28 8.06 1za0A1 THR 60 HA 0.03 0.25 0.93 -0.75 4.39 4.84 1za0A1 THR 60 HB 0.02 -0.06 0.11 -0.04 4.32 4.36 1za0A1 THR 60 HG23 0.01 0.04 -0.24 -0.04 1.22 0.99 1za0A1 LEU 61 H 0.08 0.02 0.13 -0.55 8.37 8.05 1za0A1 LEU 61 HA 0.05 0.09 0.40 -0.75 4.35 4.13 1za0A1 LEU 61 HB2 0.09 0.00 0.08 -0.04 1.64 1.77 1za0A1 LEU 61 HB3 0.05 0.03 0.04 -0.04 1.64 1.73 1za0A1 LEU 61 HG 0.11 -0.02 0.07 -0.04 1.64 1.76 1za0A1 LEU 61 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.04 1za0A1 LEU 61 HD23 0.06 -0.00 0.06 -0.04 0.89 0.98 1za0A1 PRO 62 HA 0.02 0.12 0.55 -0.51 4.44 4.63 1za0A1 PRO 62 HB2 0.01 -0.16 0.09 -0.04 2.28 2.18 1za0A1 PRO 62 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 1za0A1 PRO 62 HG2 0.01 0.10 0.16 -0.04 2.03 2.26 1za0A1 PRO 62 HG3 0.01 0.12 0.16 -0.04 2.03 2.28 1za0A1 PRO 62 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 1za0A1 PRO 62 HD3 0.03 0.21 0.29 -0.04 3.65 4.13 1za0A1 ARG 63 H 0.02 0.20 0.20 -0.55 8.46 8.33 1za0A1 ARG 63 HA 0.03 0.13 0.30 -0.75 4.34 4.05 1za0A1 ARG 63 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 1za0A1 ARG 63 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1za0A1 ARG 63 HG2 0.04 0.05 0.08 -0.04 1.67 1.81 1za0A1 ARG 63 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 1za0A1 ARG 63 HD2 0.09 0.02 0.02 -0.04 3.22 3.31 1za0A1 ARG 63 HD3 0.05 -0.08 0.04 -0.04 3.22 3.19 1za0A1 THR 64 H 0.00 0.10 -0.22 -0.55 8.28 7.62 1za0A1 THR 64 HA -0.01 0.05 0.36 -0.75 4.39 4.04 1za0A1 THR 64 HB -0.03 0.06 -0.06 -0.04 4.32 4.26 1za0A1 THR 64 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1za0A1 ILE 65 H 0.00 0.21 -0.32 -0.55 8.25 7.59 1za0A1 ILE 65 HA -0.02 0.10 0.35 -0.75 4.18 3.86 1za0A1 ILE 65 HB 0.01 0.13 0.09 -0.04 1.89 2.09 1za0A1 ILE 65 HG12 -0.01 -0.09 0.04 -0.04 1.49 1.40 1za0A1 ILE 65 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.20 1za0A1 ILE 65 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 1za0A1 ILE 65 HD13 -0.04 0.04 -0.13 -0.04 0.88 0.71 1za0A1 THR 66 H 0.03 0.41 -0.11 -0.55 8.28 8.06 1za0A1 THR 66 HA 0.04 0.05 0.44 -0.75 4.39 4.17 1za0A1 THR 66 HB 0.04 -0.03 -0.03 -0.04 4.32 4.27 1za0A1 THR 66 HG23 0.08 0.06 -0.05 -0.04 1.22 1.27 1za0A1 ASP 67 H 0.01 0.65 -0.11 -0.55 8.40 8.40 1za0A1 ASP 67 HA -0.04 -0.00 0.47 -0.75 4.63 4.30 1za0A1 ASP 67 HB2 -0.00 0.13 0.15 -0.04 2.71 2.95 1za0A1 ASP 67 HB3 -0.02 -0.07 -0.01 -0.04 2.70 2.56 1za0A1 ALA 68 H 0.03 0.55 -0.20 -0.55 8.40 8.24 1za0A1 ALA 68 HA 0.27 -0.02 0.41 -0.75 4.34 4.25 1za0A1 ALA 68 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1za0A1 CYS 69 H 0.07 0.44 -0.25 -0.55 8.50 8.21 1za0A1 CYS 69 HA 0.09 0.03 0.36 -0.75 4.58 4.31 1za0A1 CYS 69 HB2 0.05 0.07 0.10 -0.04 2.97 3.14 1za0A1 CYS 69 HB3 0.04 -0.03 -0.05 -0.04 2.97 2.88 1za0A1 GLU 70 H 0.07 0.56 -0.16 -0.55 8.60 8.52 1za0A1 GLU 70 HA 0.09 0.03 0.51 -0.75 4.29 4.16 1za0A1 GLU 70 HB2 0.04 0.08 0.15 -0.04 2.09 2.33 1za0A1 GLU 70 HB3 0.18 -0.05 0.01 -0.04 1.99 2.09 1za0A1 GLU 70 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.27 1za0A1 GLU 70 HG3 0.03 0.30 0.07 -0.04 2.34 2.70 1za0A1 ILE 71 H 0.17 0.58 -0.15 -0.55 8.25 8.30 1za0A1 ILE 71 HA 0.22 -0.00 0.40 -0.75 4.18 4.04 1za0A1 ILE 71 HB 0.22 0.16 0.11 -0.04 1.89 2.35 1za0A1 ILE 71 HG12 0.37 -0.06 -0.02 -0.04 1.49 1.75 1za0A1 ILE 71 HG13 0.24 0.05 0.02 -0.04 1.21 1.48 1za0A1 ILE 71 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1za0A1 ILE 71 HD13 0.21 -0.03 -0.21 -0.04 0.88 0.82 1za0A1 LEU 72 H 0.05 0.50 -0.24 -0.55 8.37 8.13 1za0A1 LEU 72 HA -0.19 -0.01 0.27 -0.75 4.35 3.66 1za0A1 LEU 72 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 1za0A1 LEU 72 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.43 1za0A1 LEU 72 HG -0.05 0.10 -0.01 -0.04 1.64 1.64 1za0A1 LEU 72 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.89 1za0A1 LEU 72 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 1za0A1 LEU 73 H 0.03 0.51 -0.24 -0.55 8.37 8.13 1za0A1 LEU 73 HA 0.03 0.01 0.40 -0.75 4.35 4.03 1za0A1 LEU 73 HB2 0.04 0.01 0.07 -0.04 1.64 1.73 1za0A1 LEU 73 HB3 0.05 0.09 0.17 -0.04 1.64 1.91 1za0A1 LEU 73 HG 0.02 0.03 -0.21 -0.04 1.64 1.44 1za0A1 LEU 73 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1za0A1 LEU 73 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 1za0A1 ILE 74 H 0.03 0.54 -0.18 -0.55 8.25 8.09 1za0A1 ILE 74 HA -0.03 0.05 0.30 -0.75 4.18 3.75 1za0A1 ILE 74 HB -0.05 0.09 0.14 -0.04 1.89 2.02 1za0A1 ILE 74 HG12 0.04 0.16 0.07 -0.04 1.49 1.72 1za0A1 ILE 74 HG13 -0.22 -0.08 -0.04 -0.04 1.21 0.83 1za0A1 ILE 74 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.57 1za0A1 ILE 74 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.74 1za0A1 LEU 75 H -0.02 0.49 -0.19 -0.55 8.37 8.10 1za0A1 LEU 75 HA 0.01 -0.03 0.42 -0.75 4.35 4.00 1za0A1 LEU 75 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 1za0A1 LEU 75 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 1za0A1 LEU 75 HG -0.05 0.22 0.03 -0.04 1.64 1.81 1za0A1 LEU 75 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 1za0A1 LEU 75 HD23 0.05 -0.05 -0.02 -0.04 0.89 0.84 1za0A1 LYS 76 H 0.00 0.67 -0.13 -0.55 8.42 8.40 1za0A1 LYS 76 HA 0.02 -0.00 0.34 -0.75 4.32 3.92 1za0A1 LYS 76 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 1za0A1 LYS 76 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 1za0A1 LYS 76 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1za0A1 LYS 76 HG3 0.05 -0.09 -0.12 -0.04 1.46 1.25 1za0A1 LYS 76 HD2 0.17 0.02 0.06 -0.04 1.69 1.90 1za0A1 LYS 76 HD3 0.07 -0.01 0.00 -0.04 1.68 1.70 1za0A1 LYS 76 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1za0A1 LYS 76 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 1za0A1 ASP 77 H -0.00 0.61 -0.13 -0.55 8.40 8.32 1za0A1 ASP 77 HA -0.03 -0.02 0.53 -0.75 4.63 4.36 1za0A1 ASP 77 HB2 -0.02 0.12 0.13 -0.04 2.71 2.91 1za0A1 ASP 77 HB3 -0.03 -0.06 -0.02 -0.04 2.70 2.55 1za0A1 ASN 78 H -0.02 0.26 -0.51 -0.55 8.53 7.72 1za0A1 ASN 78 HA -0.04 0.15 0.64 -0.75 4.76 4.76 1za0A1 ASN 78 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 1za0A1 ASN 78 HB3 -0.03 -0.09 0.04 -0.04 2.79 2.68 1za0A1 ASN 78 HD21 -0.05 -0.06 -0.07 -0.04 7.03 6.82 1za0A1 ASN 78 HD22 -0.04 0.40 0.03 -0.04 7.74 8.09 1za0A1 ASP 94 HA 0.09 -0.01 0.24 -0.75 4.63 4.20 1za0A1 ASP 94 HB2 0.09 0.13 0.08 -0.04 2.71 2.98 1za0A1 ASP 94 HB3 0.16 -0.35 0.07 -0.04 2.70 2.54 1za0A1 TRP 95 H 0.29 0.19 0.12 -0.55 7.97 8.02 1za0A1 TRP 95 HA 0.11 0.16 0.63 -0.75 4.62 4.76 1za0A1 TRP 95 HB2 0.12 -0.01 0.15 -0.04 3.23 3.45 1za0A1 TRP 95 HB3 0.14 0.01 -0.10 -0.04 3.23 3.25 1za0A1 TRP 95 HD1 0.05 -0.01 0.06 -0.04 7.22 7.28 1za0A1 TRP 95 HE1 0.03 0.03 0.01 -0.04 10.20 10.22 1za0A1 TRP 95 HE3 0.10 -0.05 0.04 -0.04 7.59 7.64 1za0A1 TRP 95 HZ2 0.03 0.02 -0.00 -0.04 7.44 7.44 1za0A1 TRP 95 HZ3 0.07 0.02 -0.03 -0.04 7.13 7.14 1za0A1 TRP 95 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 1za0A1 TRP 96 H 0.51 0.13 -0.09 -0.55 7.97 7.97 1za0A1 TRP 96 HA 0.29 0.10 0.41 -0.75 4.62 4.66 1za0A1 TRP 96 HB2 0.17 0.03 0.08 -0.04 3.23 3.47 1za0A1 TRP 96 HB3 0.13 0.00 0.07 -0.04 3.23 3.39 1za0A1 TRP 96 HD1 0.08 0.02 -0.12 -0.04 7.22 7.16 1za0A1 TRP 96 HE1 0.06 0.04 -0.03 -0.04 10.20 10.24 1za0A1 TRP 96 HE3 0.25 -0.02 0.02 -0.04 7.59 7.80 1za0A1 TRP 96 HZ2 0.09 0.04 -0.01 -0.04 7.44 7.51 1za0A1 TRP 96 HZ3 0.30 0.03 -0.03 -0.04 7.13 7.40 1za0A1 TRP 96 HH2 0.32 0.04 -0.03 -0.04 7.19 7.48 1za0A1 GLY 97 H 0.21 0.14 -0.35 -0.55 8.43 7.89 1za0A1 GLY 97 HA2 -0.14 0.05 0.55 -0.51 4.01 3.96 1za0A1 GLY 97 HA3 0.02 0.13 0.28 -0.51 4.01 3.93 1za0A1 ARG 98 H 0.06 0.37 -0.29 -0.55 8.46 8.05 1za0A1 ARG 98 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1za0A1 ARG 98 HB2 0.10 0.10 0.28 -0.04 1.90 2.33 1za0A1 ARG 98 HB3 0.13 -0.03 0.05 -0.04 1.80 1.92 1za0A1 ARG 98 HG2 -0.07 -0.03 0.06 -0.04 1.67 1.58 1za0A1 ARG 98 HG3 -0.15 0.09 0.05 -0.04 1.67 1.63 1za0A1 TRP 99 H 0.20 0.44 -0.16 -0.55 7.97 7.90 1za0A1 TRP 99 HA -0.23 0.04 0.37 -0.75 4.62 4.05 1za0A1 TRP 99 HB2 -0.12 0.01 0.07 -0.04 3.23 3.15 1za0A1 TRP 99 HB3 -0.34 0.05 0.17 -0.04 3.23 3.06 1za0A1 TRP 99 HD1 -0.96 -0.01 -0.06 -0.04 7.22 6.14 1za0A1 TRP 99 HE1 -1.67 0.00 -0.07 -0.04 10.20 8.42 1za0A1 TRP 99 HE3 -0.52 0.01 0.02 -0.04 7.59 7.06 1za0A1 TRP 99 HZ2 -0.94 0.04 0.02 -0.04 7.44 6.51 1za0A1 TRP 99 HZ3 -1.05 0.04 -0.06 -0.04 7.13 6.02 1za0A1 TRP 99 HH2 -0.06 0.04 -0.07 -0.04 7.19 7.06 1za0A1 LEU 100 H -0.53 0.64 -0.09 -0.55 8.37 7.84 1za0A1 LEU 100 HA -0.85 -0.00 0.19 -0.75 4.35 2.93 1za0A1 GLY 101 H -0.24 0.46 -0.53 -0.55 8.43 7.57 1za0A1 GLY 101 HA2 -0.16 0.02 0.42 -0.51 4.01 3.78 1za0A1 GLY 101 HA3 -0.13 0.10 0.29 -0.51 4.01 3.76 1za0A1 ARG 102 H -0.19 0.52 -0.06 -0.55 8.46 8.18 1za0A1 ARG 102 HA -0.14 0.01 0.50 -0.75 4.34 3.96 1za0A1 ARG 102 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1za0A1 ARG 102 HB3 -0.10 0.07 0.18 -0.04 1.80 1.91 1za0A1 ARG 102 HG2 0.09 -0.00 -0.03 -0.04 1.67 1.68 1za0A1 ARG 102 HG3 -0.08 -0.01 -0.24 -0.04 1.67 1.30 1za0A1 ARG 102 HD2 -0.04 -0.06 0.07 -0.04 3.22 3.15 1za0A1 ARG 102 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 1za0A1 TRP 103 H -0.81 0.79 -0.04 -0.55 7.97 7.37 1za0A1 TRP 103 HA -0.92 0.00 0.37 -0.75 4.62 3.33 1za0A1 TRP 103 HB2 -2.86 -0.02 0.05 -0.04 3.23 0.36 1za0A1 TRP 103 HB3 -1.26 0.06 0.09 -0.04 3.23 2.08 1za0A1 TRP 103 HD1 -1.10 -0.01 0.01 -0.04 7.22 6.08 1za0A1 TRP 103 HE1 0.10 -0.01 -0.04 -0.04 10.20 10.21 1za0A1 TRP 103 HE3 -0.37 0.08 -0.03 -0.04 7.59 7.23 1za0A1 TRP 103 HZ2 0.12 -0.01 -0.05 -0.04 7.44 7.47 1za0A1 TRP 103 HZ3 -0.13 0.03 -0.02 -0.04 7.13 6.97 1za0A1 TRP 103 HH2 -0.03 0.03 -0.03 -0.04 7.19 7.12 1za0A1 THR 104 H -0.24 0.65 -0.10 -0.55 8.28 8.04 1za0A1 THR 104 HA -0.64 0.00 0.49 -0.75 4.39 3.49 1za0A1 THR 104 HB -0.18 0.11 0.19 -0.04 4.32 4.39 1za0A1 THR 104 HG23 -0.17 -0.02 -0.03 -0.04 1.22 0.96 1za0A1 ALA 105 H -0.25 0.54 -0.18 -0.55 8.40 7.96 1za0A1 ALA 105 HA -0.12 0.00 0.50 -0.75 4.34 3.96 1za0A1 ALA 105 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 1za0A1 GLU 106 H -0.34 0.54 -0.13 -0.55 8.60 8.13 1za0A1 GLU 106 HA -0.35 0.01 0.68 -0.75 4.29 3.88 1za0A1 GLU 106 HB2 -0.21 0.12 0.19 -0.04 2.09 2.15 1za0A1 GLU 106 HB3 -0.08 -0.06 0.04 -0.04 1.99 1.85 1za0A1 GLU 106 HG2 -0.07 -0.06 0.05 -0.04 2.34 2.22 1za0A1 GLU 106 HG3 -0.09 0.20 0.08 -0.04 2.34 2.48 1za0A1 GLU 107 H -0.67 0.61 0.01 -0.55 8.60 8.00 1za0A1 GLU 107 HA -0.43 -0.01 0.42 -0.75 4.29 3.52 1za0A1 GLU 107 HB2 -0.69 0.13 0.17 -0.04 2.09 1.66 1za0A1 GLU 107 HB3 -0.40 0.06 0.02 -0.04 1.99 1.63 1za0A1 GLU 107 HG2 -1.73 0.13 0.04 -0.04 2.34 0.75 1za0A1 GLU 107 HG3 -1.89 -0.01 -0.02 -0.04 2.34 0.37 1za0A1 HIS 108 H -0.23 0.55 -0.14 -0.55 8.41 8.04 1za0A1 HIS 108 HA -0.16 0.11 0.47 -0.75 4.63 4.30 1za0A1 HIS 108 HB2 -0.20 0.14 0.15 -0.04 3.26 3.31 1za0A1 HIS 108 HB3 -0.20 0.08 0.10 -0.04 3.20 3.14 1za0A1 HIS 108 HD2 -0.08 -0.04 0.10 -0.04 6.97 6.91 1za0A1 HIS 108 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 1za0A1 LEU 109 H -0.26 0.57 -0.19 -0.55 8.37 7.95 1za0A1 LEU 109 HA -0.30 -0.07 0.54 -0.75 4.35 3.76 1za0A1 LEU 109 HB2 -0.37 0.12 0.22 -0.04 1.64 1.57 1za0A1 LEU 109 HB3 -0.48 0.19 0.21 -0.04 1.64 1.53 1za0A1 LEU 109 HG -0.67 -0.10 -0.06 -0.04 1.64 0.77 1za0A1 LEU 109 HD13 -0.36 -0.09 0.14 -0.04 0.93 0.58 1za0A1 LEU 109 HD23 -1.35 0.02 -0.05 -0.04 0.89 -0.53 1za0A1 HIS 110 H -0.23 0.50 -0.24 -0.55 8.41 7.89 1za0A1 HIS 110 HA 0.13 -0.03 0.33 -0.75 4.63 4.32 1za0A1 HIS 110 HB2 -0.01 0.24 0.16 -0.04 3.26 3.61 1za0A1 HIS 110 HB3 0.04 -0.07 -0.00 -0.04 3.20 3.12 1za0A1 HIS 110 HD2 0.31 -0.10 -0.07 -0.04 6.97 7.07 1za0A1 HIS 110 HE1 -0.05 -0.05 -0.10 -0.04 7.75 7.50 1za0A1 ALA 111 H 0.06 0.54 -0.14 -0.55 8.40 8.32 1za0A1 ALA 111 HA 0.07 -0.03 0.36 -0.75 4.34 3.99 1za0A1 ALA 111 HB3 0.08 0.05 0.03 -0.04 1.41 1.52 1za0A1 ILE 112 H -0.03 0.52 -0.19 -0.55 8.25 8.00 1za0A1 ILE 112 HA 0.03 0.02 0.31 -0.75 4.18 3.78 1za0A1 ILE 112 HB -0.11 0.09 0.17 -0.04 1.89 2.01 1za0A1 ILE 112 HG12 -0.13 -0.04 0.01 -0.04 1.49 1.29 1za0A1 ILE 112 HG13 -0.25 0.17 0.05 -0.04 1.21 1.14 1za0A1 ILE 112 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1za0A1 ILE 112 HD13 -0.54 -0.03 -0.04 -0.04 0.88 0.24 1za0A1 ALA 113 H 0.06 0.62 -0.06 -0.55 8.40 8.47 1za0A1 ALA 113 HA 0.17 -0.04 0.36 -0.75 4.34 4.08 1za0A1 ALA 113 HB3 0.27 0.02 0.12 -0.04 1.41 1.78 1za0A1 LEU 114 H 0.11 0.64 -0.12 -0.55 8.37 8.45 1za0A1 LEU 114 HA 0.08 -0.01 0.32 -0.75 4.35 3.98 1za0A1 LEU 114 HB2 0.07 0.10 0.11 -0.04 1.64 1.87 1za0A1 LEU 114 HB3 0.06 -0.05 -0.06 -0.04 1.64 1.55 1za0A1 LEU 114 HG 0.05 0.04 0.01 -0.04 1.64 1.70 1za0A1 LEU 114 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 1za0A1 LEU 114 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1za0A1 ARG 115 H 0.08 0.65 -0.09 -0.55 8.46 8.55 1za0A1 ARG 115 HA 0.07 -0.01 0.46 -0.75 4.34 4.11 1za0A1 ARG 115 HB2 0.05 0.08 0.13 -0.04 1.90 2.12 1za0A1 ARG 115 HB3 0.06 0.05 0.14 -0.04 1.80 2.01 1za0A1 ARG 115 HG2 0.05 -0.06 -0.21 -0.04 1.67 1.41 1za0A1 ARG 115 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 1za0A1 ARG 115 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1za0A1 ARG 115 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1za0A1 GLU 116 H 0.10 0.71 -0.09 -0.55 8.60 8.77 1za0A1 GLU 116 HA 0.09 -0.01 0.39 -0.75 4.29 4.00 1za0A1 GLU 116 HB2 0.12 0.13 0.09 -0.04 2.09 2.38 1za0A1 GLU 116 HB3 0.07 -0.07 -0.02 -0.04 1.99 1.93 1za0A1 GLU 116 HG2 0.14 -0.05 0.00 -0.04 2.34 2.40 1za0A1 GLU 116 HG3 0.10 0.10 0.07 -0.04 2.34 2.57 1za0A1 TYR 117 H 0.19 0.69 -0.12 -0.55 8.29 8.50 1za0A1 TYR 117 HA -0.05 -0.01 0.42 -0.75 4.56 4.16 1za0A1 TYR 117 HB2 0.04 0.10 0.10 -0.04 3.06 3.26 1za0A1 TYR 117 HB3 0.03 0.09 0.13 -0.04 2.98 3.19 1za0A1 TYR 117 HD2 0.03 0.18 -0.12 -0.04 7.15 7.20 1za0A1 TYR 117 HE2 0.03 -0.08 -0.05 -0.04 6.85 6.71 1za0A1 LEU 118 H 0.20 0.58 -0.24 -0.55 8.37 8.36 1za0A1 LEU 118 HA 0.17 -0.06 0.28 -0.75 4.35 3.99 1za0A1 LEU 118 HB2 0.10 0.20 0.15 -0.04 1.64 2.05 1za0A1 LEU 118 HB3 0.07 -0.12 -0.07 -0.04 1.64 1.48 1za0A1 LEU 118 HG 0.18 0.21 0.06 -0.04 1.64 2.05 1za0A1 LEU 118 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 1za0A1 LEU 118 HD23 0.19 -0.04 -0.09 -0.04 0.89 0.92 1za0A1 VAL 119 H 0.07 0.56 -0.10 -0.55 8.24 8.22 1za0A1 VAL 119 HA 0.12 0.05 0.62 -0.75 4.13 4.16 1za0A1 VAL 119 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1za0A1 VAL 119 HG13 0.09 0.03 -0.02 -0.04 0.97 1.03 1za0A1 VAL 119 HG23 0.11 -0.02 0.02 -0.04 0.95 1.03 1za0A1 VAL 120 H -0.00 0.55 -0.10 -0.55 8.24 8.13 1za0A1 VAL 120 HA 0.07 0.01 0.47 -0.75 4.13 3.93 1za0A1 VAL 120 HB -0.18 0.15 0.10 -0.04 2.12 2.15 1za0A1 VAL 120 HG13 -0.14 -0.05 -0.37 -0.04 0.97 0.37 1za0A1 VAL 120 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 1za0A1 THR 121 H -0.14 0.44 -0.16 -0.55 8.28 7.86 1za0A1 THR 121 HA -0.10 0.18 0.63 -0.75 4.39 4.34 1za0A1 THR 121 HB -0.14 -0.05 0.10 -0.04 4.32 4.19 1za0A1 THR 121 HG23 -0.75 0.01 0.05 -0.04 1.22 0.49 1za0A1 ARG 122 H 0.08 0.19 -0.48 -0.55 8.46 7.70 1za0A1 ARG 122 HA 0.25 0.06 0.32 -0.75 4.34 4.22 1za0A1 ARG 122 HB2 0.15 0.22 0.06 -0.04 1.90 2.30 1za0A1 ARG 122 HB3 0.46 -0.16 0.13 -0.04 1.80 2.19 1za0A1 ARG 122 HG2 0.05 0.10 -0.40 -0.04 1.67 1.38 1za0A1 ARG 122 HG3 0.00 0.00 -0.11 -0.04 1.67 1.53 1za0A1 ARG 122 HD2 0.18 -0.16 0.01 -0.04 3.22 3.21 1za0A1 ARG 122 HD3 0.22 0.07 0.06 -0.04 3.22 3.53 1za0A1 GLU 123 H 0.12 0.24 -0.08 -0.55 8.60 8.33 1za0A1 GLU 123 HA 0.21 0.08 0.39 -0.75 4.29 4.21 1za0A1 GLU 123 HB2 0.16 0.02 0.02 -0.04 2.09 2.25 1za0A1 GLU 123 HB3 0.15 -0.08 0.03 -0.04 1.99 2.05 1za0A1 GLU 123 HG2 0.07 0.19 -0.12 -0.04 2.34 2.44 1za0A1 GLU 123 HG3 0.20 -0.04 0.00 -0.04 2.34 2.46 1za0A1 VAL 124 H 0.04 0.24 -0.14 -0.55 8.24 7.83 1za0A1 VAL 124 HA -0.05 0.14 0.42 -0.75 4.13 3.88 1za0A1 VAL 124 HB -0.16 -0.04 0.02 -0.04 2.12 1.91 1za0A1 VAL 124 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 1za0A1 VAL 124 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.60 1za0A1 ASP 125 H -0.91 0.12 0.02 -0.55 8.40 7.09 1za0A1 ASP 125 HA -1.86 0.14 0.55 -0.75 4.63 2.71 1za0A1 ASP 125 HB2 -1.85 0.07 0.09 -0.04 2.71 0.98 1za0A1 ASP 125 HB3 -0.60 -0.02 0.17 -0.04 2.70 2.21 1za0A1 PRO 126 HA -0.15 0.10 0.20 -0.51 4.44 4.08 1za0A1 PRO 126 HB2 -0.20 0.02 -0.01 -0.04 2.28 2.04 1za0A1 PRO 126 HB3 -0.07 0.10 0.07 -0.04 2.02 2.08 1za0A1 PRO 126 HG2 -0.18 -0.05 0.09 -0.04 2.03 1.85 1za0A1 PRO 126 HG3 0.15 0.15 0.14 -0.04 2.03 2.43 1za0A1 PRO 126 HD2 -0.17 -0.05 0.25 -0.04 3.68 3.68 1za0A1 PRO 126 HD3 -0.34 0.41 0.36 -0.04 3.65 4.04 1za0A1 VAL 127 H -0.17 0.07 -0.27 -0.55 8.24 7.33 1za0A1 VAL 127 HA -0.10 0.11 0.37 -0.75 4.13 3.75 1za0A1 VAL 127 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 1za0A1 VAL 127 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1za0A1 VAL 127 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 1za0A1 ALA 128 H -0.13 0.09 -0.16 -0.55 8.40 7.66 1za0A1 ALA 128 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1za0A1 ALA 128 HB3 -0.08 0.04 0.05 -0.04 1.41 1.39 1za0A1 ASN 129 H -0.08 0.18 -0.31 -0.55 8.53 7.77 1za0A1 ASN 129 HA -0.01 0.13 0.59 -0.75 4.76 4.71 1za0A1 GLU 130 H -0.06 0.41 -0.31 -0.55 8.60 8.09 1za0A1 GLU 130 HA -0.04 0.20 0.82 -0.75 4.29 4.51 1za0A1 GLU 130 HB2 -0.09 0.05 0.06 -0.04 2.09 2.07 1za0A1 GLU 130 HB3 -0.07 -0.10 0.13 -0.04 1.99 1.90 1za0A1 GLU 130 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 1za0A1 GLU 130 HG3 -0.07 0.05 -0.18 -0.04 2.34 2.09 1za0A1 ASP 131 H -0.04 0.27 -0.06 -0.55 8.40 8.02 1za0A1 ASP 131 HA -0.04 -0.01 0.40 -0.75 4.63 4.23 1za0A1 ASP 131 HB2 -0.04 0.15 0.05 -0.04 2.71 2.83 1za0A1 ASP 131 HB3 -0.03 0.07 0.18 -0.04 2.70 2.88 1za0A1 VAL 132 H -0.04 0.18 0.24 -0.55 8.24 8.08 1za0A1 VAL 132 HA -0.03 0.20 0.45 -0.75 4.13 4.00 1za0A1 VAL 132 HB -0.03 0.01 0.08 -0.04 2.12 2.15 1za0A1 VAL 132 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 1za0A1 VAL 132 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1za0A1 ARG 133 H -0.02 -0.01 -0.30 -0.55 8.46 7.58 1za0A1 ARG 133 HA -0.02 0.11 0.53 -0.75 4.34 4.21 1za0A1 ARG 133 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.81 1za0A1 ARG 133 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1za0A1 ARG 133 HG2 -0.01 0.04 0.01 -0.04 1.67 1.66 1za0A1 ARG 133 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.54 1za0A1 ARG 133 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1za0A1 ARG 133 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.16 1za0A1 VAL 134 H -0.02 0.43 -0.45 -0.55 8.24 7.65 1za0A1 VAL 134 HA -0.01 0.22 0.66 -0.75 4.13 4.25 1za0A1 VAL 134 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 1za0A1 VAL 134 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 1za0A1 VAL 134 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1za0A1 TYR 146 H 0.04 0.16 0.07 -0.55 8.29 8.01 1za0A1 TYR 146 HA -0.04 0.17 0.97 -0.75 4.56 4.91 1za0A1 TYR 146 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.02 1za0A1 TYR 146 HB3 -0.04 0.03 -0.13 -0.04 2.98 2.81 1za0A1 TYR 146 HD2 -0.10 0.08 -0.16 -0.04 7.15 6.94 1za0A1 TYR 146 HE2 -0.36 0.01 -0.06 -0.04 6.85 6.40 1za0A1 THR 147 H 0.04 0.16 0.09 -0.55 8.28 8.02 1za0A1 THR 147 HA 0.02 0.16 0.54 -0.75 4.39 4.36 1za0A1 THR 147 HB -0.02 -0.10 0.19 -0.04 4.32 4.34 1za0A1 THR 147 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 1za0A1 GLN 148 H -0.01 0.17 0.16 -0.55 8.47 8.24 1za0A1 GLN 148 HA -0.00 0.20 0.43 -0.75 4.36 4.23 1za0A1 VAL 149 H -0.03 0.04 -0.19 -0.55 8.24 7.51 1za0A1 VAL 149 HA -0.03 0.14 0.34 -0.75 4.13 3.82 1za0A1 VAL 149 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1za0A1 VAL 149 HG13 -0.09 0.03 -0.22 -0.04 0.97 0.66 1za0A1 VAL 149 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 1za0A1 GLU 150 H -0.07 -0.01 -0.15 -0.55 8.60 7.82 1za0A1 GLU 150 HA -0.15 0.09 0.47 -0.75 4.29 3.95 1za0A1 GLU 150 HB2 -0.14 -0.07 0.10 -0.04 2.09 1.94 1za0A1 GLU 150 HB3 -0.63 0.11 0.01 -0.04 1.99 1.44 1za0A1 GLU 150 HG2 -0.24 0.09 0.09 -0.04 2.34 2.24 1za0A1 GLU 150 HG3 -0.12 -0.07 0.06 -0.04 2.34 2.16 1za0A1 THR 151 H 0.00 0.27 -0.65 -0.55 8.28 7.35 1za0A1 THR 151 HA 0.20 0.07 0.26 -0.75 4.39 4.16 1za0A1 THR 151 HB 0.07 0.11 0.09 -0.04 4.32 4.55 1za0A1 THR 151 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.19 1za0A1 LEU 152 H 0.04 0.33 -0.09 -0.55 8.37 8.11 1za0A1 LEU 152 HA 0.13 0.05 0.47 -0.75 4.35 4.25 1za0A1 LEU 152 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 1za0A1 LEU 152 HB3 0.19 0.02 0.01 -0.04 1.64 1.82 1za0A1 LEU 152 HG 0.04 0.18 0.10 -0.04 1.64 1.92 1za0A1 LEU 152 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.75 1za0A1 LEU 152 HD23 0.33 -0.01 -0.00 -0.04 0.89 1.17 1za0A1 VAL 153 H 0.03 0.48 -0.21 -0.55 8.24 7.99 1za0A1 VAL 153 HA 0.09 0.05 0.38 -0.75 4.13 3.90 1za0A1 VAL 153 HB 0.02 0.06 0.07 -0.04 2.12 2.23 1za0A1 VAL 153 HG13 0.25 0.00 -0.31 -0.04 0.97 0.87 1za0A1 VAL 153 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.77 1za0A1 TYR 154 H 0.18 0.53 -0.13 -0.55 8.29 8.32 1za0A1 TYR 154 HA 0.20 0.02 0.40 -0.75 4.56 4.43 1za0A1 TYR 154 HB2 0.03 0.04 0.11 -0.04 3.06 3.20 1za0A1 TYR 154 HB3 0.09 0.09 0.16 -0.04 2.98 3.27 1za0A1 TYR 154 HD2 0.06 0.03 -0.08 -0.04 7.15 7.11 1za0A1 TYR 154 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.65 1za0A1 MET 155 H 0.07 0.58 -0.18 -0.55 8.47 8.40 1za0A1 MET 155 HA -0.18 -0.00 0.40 -0.75 4.52 3.98 1za0A1 MET 155 HB2 -0.58 0.10 0.15 -0.04 2.15 1.78 1za0A1 MET 155 HB3 -1.42 -0.05 0.03 -0.04 2.03 0.55 1za0A1 MET 155 HG2 -0.11 0.23 0.09 -0.04 2.63 2.80 1za0A1 MET 155 HG3 -0.74 -0.05 0.01 -0.04 2.56 1.74 1za0A1 MET 155 HE3 -0.55 -0.01 -0.01 -0.04 2.10 1.49 1za0A1 ALA 156 H 0.11 0.47 -0.30 -0.55 8.40 8.13 1za0A1 ALA 156 HA 0.23 0.02 0.40 -0.75 4.34 4.23 1za0A1 ALA 156 HB3 0.30 0.03 -0.00 -0.04 1.41 1.70 1za0A1 PHE 157 H 0.23 0.49 -0.11 -0.55 8.34 8.40 1za0A1 PHE 157 HA 0.04 0.06 0.46 -0.75 4.62 4.43 1za0A1 PHE 157 HB2 0.00 0.13 0.12 -0.04 3.15 3.36 1za0A1 PHE 157 HB3 0.02 -0.03 -0.12 -0.04 3.06 2.89 1za0A1 PHE 157 HD2 0.09 0.04 -0.06 -0.04 7.28 7.30 1za0A1 PHE 157 HE2 0.11 -0.00 0.03 -0.04 7.38 7.47 1za0A1 PHE 157 HZ 0.20 0.01 -0.03 -0.04 7.32 7.46 1za0A1 TYR 158 H 0.06 0.57 -0.13 -0.55 8.29 8.24 1za0A1 TYR 158 HA -0.06 0.01 0.46 -0.75 4.56 4.21 1za0A1 TYR 158 HB2 -0.74 0.05 0.06 -0.04 3.06 2.39 1za0A1 TYR 158 HB3 -0.28 0.04 0.13 -0.04 2.98 2.82 1za0A1 TYR 158 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 1za0A1 TYR 158 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.84 1za0A1 GLU 159 H 0.17 0.72 -0.05 -0.55 8.60 8.88 1za0A1 GLU 159 HA 0.11 -0.00 0.53 -0.75 4.29 4.18 1za0A1 GLU 159 HB2 0.30 0.12 0.08 -0.04 2.09 2.55 1za0A1 GLU 159 HB3 0.35 -0.02 0.03 -0.04 1.99 2.32 1za0A1 GLU 159 HG2 0.35 0.04 0.05 -0.04 2.34 2.74 1za0A1 GLU 159 HG3 0.66 -0.02 -0.14 -0.04 2.34 2.80 1za0A1 ARG 160 H 0.08 0.42 -0.34 -0.55 8.46 8.07 1za0A1 ARG 160 HA 0.05 0.02 0.46 -0.75 4.34 4.11 1za0A1 ARG 160 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 1za0A1 ARG 160 HB3 0.08 0.11 0.14 -0.04 1.80 2.08 1za0A1 ARG 160 HG2 0.06 -0.05 -0.14 -0.04 1.67 1.50 1za0A1 ARG 160 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 1za0A1 ARG 160 HD2 -0.15 0.01 -0.01 -0.04 3.22 3.02 1za0A1 ARG 160 HD3 -0.01 0.08 -0.03 -0.04 3.22 3.21 1za0A1 CYS 161 H 0.05 0.64 -0.08 -0.55 8.50 8.56 1za0A1 CYS 161 HA 0.20 -0.02 0.50 -0.75 4.58 4.51 1za0A1 CYS 161 HB2 -0.26 0.19 0.18 -0.04 2.97 3.03 1za0A1 CYS 161 HB3 -0.34 -0.14 0.01 -0.04 2.97 2.46 1za0A1 GLY 162 H -0.24 0.61 -0.11 -0.55 8.43 8.14 1za0A1 GLY 162 HA2 -0.27 -0.04 0.42 -0.51 4.01 3.61 1za0A1 GLY 162 HA3 -0.15 0.07 0.27 -0.51 4.01 3.70 1za0A1 ALA 163 H 0.01 0.53 -0.24 -0.55 8.40 8.15 1za0A1 ALA 163 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1za0A1 ALA 163 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1za0A1 VAL 164 H 0.09 0.58 -0.04 -0.55 8.24 8.32 1za0A1 VAL 164 HA 0.08 0.02 0.45 -0.75 4.13 3.92 1za0A1 VAL 164 HB 0.32 0.06 0.21 -0.04 2.12 2.67 1za0A1 VAL 164 HG13 0.18 0.01 -0.05 -0.04 0.97 1.06 1za0A1 VAL 164 HG23 0.09 0.02 0.04 -0.04 0.95 1.07 1za0A1 PHE 165 H 0.19 0.65 0.02 -0.55 8.34 8.64 1za0A1 PHE 165 HA 0.11 0.12 0.44 -0.75 4.62 4.53 1za0A1 PHE 165 HB2 -0.54 0.02 0.11 -0.04 3.15 2.70 1za0A1 PHE 165 HB3 -0.21 0.09 0.14 -0.04 3.06 3.04 1za0A1 PHE 165 HD2 -0.30 -0.00 -0.23 -0.04 7.28 6.71 1za0A1 PHE 165 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 1za0A1 PHE 165 HZ -0.00 -0.00 0.05 -0.04 7.32 7.32 1za0A1 CYS 166 H 0.13 0.59 -0.18 -0.55 8.50 8.49 1za0A1 CYS 166 HA 0.12 -0.01 0.28 -0.75 4.58 4.22 1za0A1 CYS 166 HB2 -0.01 0.11 0.12 -0.04 2.97 3.14 1za0A1 CYS 166 HB3 -0.05 0.01 0.04 -0.04 2.97 2.93 1za0A1 ARG 167 H 0.02 0.61 -0.04 -0.55 8.46 8.50 1za0A1 ARG 167 HA -0.04 0.00 0.62 -0.75 4.34 4.18 1za0A1 ARG 167 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 1za0A1 ARG 167 HB3 0.01 0.08 0.20 -0.04 1.80 2.05 1za0A1 ASN 168 H -0.00 0.67 -0.09 -0.55 8.53 8.56 1za0A1 ASN 168 HA -0.03 0.00 0.32 -0.75 4.76 4.30 1za0A1 ASN 168 HB2 -0.06 0.12 0.23 -0.04 2.88 3.13 1za0A1 ASN 168 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.76 1za0A1 ASN 168 HD21 0.02 -0.20 0.03 -0.04 7.03 6.83 1za0A1 ASN 168 HD22 0.02 0.47 0.14 -0.04 7.74 8.33 1za0A1 LEU 169 H -0.10 0.52 -0.11 -0.55 8.37 8.14 1za0A1 LEU 169 HA -0.12 0.02 0.55 -0.75 4.35 4.06 1za0A1 LEU 169 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 1za0A1 LEU 169 HB3 -0.05 0.05 0.14 -0.04 1.64 1.73 1za0A1 LEU 169 HG -0.06 0.01 -0.32 -0.04 1.64 1.23 1za0A1 LEU 169 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 1za0A1 LEU 169 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.78 1za0A1 ALA 170 H -0.06 0.69 -0.09 -0.55 8.40 8.40 1za0A1 ALA 170 HA -0.08 -0.06 0.38 -0.75 4.34 3.83 1za0A1 ALA 170 HB3 -0.08 0.03 0.08 -0.04 1.41 1.39 1za0A1 ALA 171 H -0.05 0.43 -0.38 -0.55 8.40 7.86 1za0A1 ALA 171 HA -0.04 -0.01 0.17 -0.75 4.34 3.71 1za0A1 ALA 171 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 1za0A1 GLN 172 H -0.05 0.40 -0.48 -0.55 8.47 7.79 1za0A1 GLN 172 HA -0.03 0.11 0.82 -0.75 4.36 4.50 1za0A1 GLN 172 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 1za0A1 GLN 172 HB3 -0.04 -0.16 0.14 -0.04 2.02 1.92 1za0A1 GLN 172 HG2 -0.03 -0.05 -0.00 -0.04 2.40 2.28 1za0A1 GLN 172 HG3 -0.05 0.18 -0.04 -0.04 2.39 2.44 1za0A1 GLN 172 HE21 -0.05 0.34 -0.10 -0.04 6.97 7.12 1za0A1 GLN 172 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.51 1za0A1 ILE 173 H -0.04 0.52 -0.14 -0.55 8.25 8.03 1za0A1 ILE 173 HA -0.02 -0.02 0.76 -0.75 4.18 4.14 1za0A1 ILE 173 HB -0.05 0.15 0.14 -0.04 1.89 2.09 1za0A1 ILE 173 HG12 -0.04 -0.12 -0.06 -0.04 1.49 1.23 1za0A1 ILE 173 HG13 -0.05 0.31 -0.06 -0.04 1.21 1.36 1za0A1 ILE 173 HG23 -0.04 -0.05 -0.24 -0.04 0.93 0.56 1za0A1 ILE 173 HD13 -0.08 -0.04 -0.18 -0.04 0.88 0.54 1za0A1 GLU 174 H -0.00 0.05 0.20 -0.55 8.60 8.30 1za0A1 GLU 174 HA -0.01 0.24 0.58 -0.75 4.29 4.34 1za0A1 GLU 174 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 1za0A1 GLU 174 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 1za0A1 GLU 174 HG2 -0.01 0.09 -0.16 -0.04 2.34 2.22 1za0A1 GLU 174 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1za0A1 GLU 175 H 0.01 -0.01 0.06 -0.55 8.60 8.11 1za0A1 GLU 175 HA 0.03 0.15 0.53 -0.75 4.29 4.25 1za0A1 GLU 175 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1za0A1 GLU 175 HB3 0.06 -0.08 0.15 -0.04 1.99 2.07 1za0A1 GLU 175 HG2 0.07 0.09 0.09 -0.04 2.34 2.55 1za0A1 GLU 175 HG3 0.12 0.05 0.05 -0.04 2.34 2.53 1za0A1 PRO 176 HA 0.01 0.15 0.29 -0.51 4.44 4.37 1za0A1 PRO 176 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1za0A1 PRO 176 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1za0A1 PRO 176 HG2 0.04 -0.14 0.14 -0.04 2.03 2.03 1za0A1 PRO 176 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1za0A1 PRO 176 HD2 0.03 0.01 0.29 -0.04 3.68 3.98 1za0A1 PRO 176 HD3 0.02 0.34 0.33 -0.04 3.65 4.29 1za0A1 ILE 177 H 0.08 0.14 -0.04 -0.55 8.25 7.87 1za0A1 ILE 177 HA 0.11 0.11 0.57 -0.75 4.18 4.22 1za0A1 ILE 177 HB 0.25 -0.07 0.10 -0.04 1.89 2.13 1za0A1 ILE 177 HG12 0.08 -0.04 0.08 -0.04 1.49 1.57 1za0A1 ILE 177 HG13 0.07 0.04 0.01 -0.04 1.21 1.29 1za0A1 ILE 177 HG23 0.21 0.02 -0.10 -0.04 0.93 1.02 1za0A1 ILE 177 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 1za0A1 LEU 178 H 0.07 0.09 -0.16 -0.55 8.37 7.82 1za0A1 LEU 178 HA -0.31 0.07 0.35 -0.75 4.35 3.71 1za0A1 LEU 178 HB2 -0.55 -0.00 0.07 -0.04 1.64 1.11 1za0A1 LEU 178 HB3 -0.12 0.07 0.05 -0.04 1.64 1.60 1za0A1 LEU 178 HG -0.24 0.02 -0.13 -0.04 1.64 1.24 1za0A1 LEU 178 HD13 -0.68 -0.00 -0.00 -0.04 0.93 0.20 1za0A1 LEU 178 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.65 1za0A1 ALA 179 H -0.04 0.46 -0.22 -0.55 8.40 8.06 1za0A1 ALA 179 HA -0.09 0.03 0.41 -0.75 4.34 3.94 1za0A1 ALA 179 HB3 -0.04 0.06 -0.01 -0.04 1.41 1.38 1za0A1 GLY 180 H -0.00 0.56 -0.15 -0.55 8.43 8.29 1za0A1 GLY 180 HA2 -0.07 0.00 0.47 -0.51 4.01 3.89 1za0A1 GLY 180 HA3 0.12 0.09 0.35 -0.51 4.01 4.06 1za0A1 LEU 181 H -0.14 0.45 -0.14 -0.55 8.37 8.00 1za0A1 LEU 181 HA -1.10 -0.00 0.41 -0.75 4.35 2.90 1za0A1 LEU 181 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 1za0A1 LEU 181 HB3 -0.25 0.09 0.17 -0.04 1.64 1.61 1za0A1 LEU 181 HG -0.11 -0.06 0.00 -0.04 1.64 1.43 1za0A1 LEU 181 HD13 0.01 0.02 -0.13 -0.04 0.93 0.80 1za0A1 LEU 181 HD23 -0.11 -0.02 -0.28 -0.04 0.89 0.44 1za0A1 ILE 182 H -0.24 0.72 0.02 -0.55 8.25 8.21 1za0A1 ILE 182 HA -0.21 -0.02 0.46 -0.75 4.18 3.66 1za0A1 ILE 182 HB -0.14 0.11 0.12 -0.04 1.89 1.94 1za0A1 ILE 182 HG12 -0.18 0.20 0.08 -0.04 1.49 1.55 1za0A1 ILE 182 HG13 -0.10 -0.03 -0.06 -0.04 1.21 0.98 1za0A1 ILE 182 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1za0A1 ILE 182 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.68 1za0A1 ASP 183 H -0.22 0.62 -0.14 -0.55 8.40 8.10 1za0A1 ASP 183 HA -0.16 0.01 0.54 -0.75 4.63 4.27 1za0A1 ASP 183 HB2 -0.13 0.05 0.13 -0.04 2.71 2.72 1za0A1 ASP 183 HB3 -0.21 0.13 0.18 -0.04 2.70 2.76 1za0A1 ARG 184 H -0.59 0.58 -0.14 -0.55 8.46 7.76 1za0A1 ARG 184 HA -0.51 0.02 0.52 -0.75 4.34 3.61 1za0A1 ARG 184 HB2 -1.80 0.00 0.17 -0.04 1.90 0.23 1za0A1 ARG 184 HB3 -2.45 0.00 -0.04 -0.04 1.80 -0.73 1za0A1 ARG 184 HG2 -0.81 0.16 0.07 -0.04 1.67 1.04 1za0A1 ARG 184 HG3 -1.59 0.00 -0.01 -0.04 1.67 0.03 1za0A1 ARG 184 HD2 -0.77 -0.01 0.01 -0.04 3.22 2.40 1za0A1 ARG 184 HD3 -0.40 0.00 0.01 -0.04 3.22 2.79 1za0A1 ILE 185 H -0.47 0.56 -0.08 -0.55 8.25 7.71 1za0A1 ILE 185 HA -0.31 -0.01 0.44 -0.75 4.18 3.54 1za0A1 ILE 185 HB -0.25 0.15 0.20 -0.04 1.89 1.94 1za0A1 ILE 185 HG12 -0.25 -0.07 0.04 -0.04 1.49 1.17 1za0A1 ILE 185 HG13 -0.20 0.21 0.08 -0.04 1.21 1.26 1za0A1 ILE 185 HG23 -0.48 -0.02 -0.11 -0.04 0.93 0.29 1za0A1 ILE 185 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.73 1za0A1 ALA 186 H -0.19 0.69 -0.12 -0.55 8.40 8.23 1za0A1 ALA 186 HA -0.08 -0.01 0.35 -0.75 4.34 3.84 1za0A1 ALA 186 HB3 -0.08 0.04 -0.00 -0.04 1.41 1.33 1za0A1 ARG 187 H -0.13 0.57 -0.19 -0.55 8.46 8.15 1za0A1 ARG 187 HA -0.04 -0.01 0.51 -0.75 4.34 4.06 1za0A1 ARG 187 HB2 -0.10 0.17 0.17 -0.04 1.90 2.10 1za0A1 ARG 187 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.72 1za0A1 ARG 187 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 1za0A1 ARG 187 HG3 -0.10 0.18 0.11 -0.04 1.67 1.81 1za0A1 ARG 187 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.05 1za0A1 ARG 187 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.09 1za0A1 ASP 188 H -0.02 0.50 -0.16 -0.55 8.40 8.18 1za0A1 ASP 188 HA 0.06 0.03 0.57 -0.75 4.63 4.53 1za0A1 ASP 188 HB2 0.15 0.17 0.18 -0.04 2.71 3.18 1za0A1 ASP 188 HB3 -0.02 -0.09 0.00 -0.04 2.70 2.55 1za0A1 GLU 189 H -0.08 0.64 -0.10 -0.55 8.60 8.51 1za0A1 GLU 189 HA -0.06 -0.04 0.30 -0.75 4.29 3.74 1za0A1 GLU 189 HB2 -0.01 0.14 0.06 -0.04 2.09 2.24 1za0A1 GLU 189 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.95 1za0A1 GLU 189 HG2 -0.11 0.41 -0.00 -0.04 2.34 2.60 1za0A1 GLU 189 HG3 -0.06 0.02 -0.24 -0.04 2.34 2.02 1za0A1 VAL 190 H 0.01 0.52 -0.17 -0.55 8.24 8.05 1za0A1 VAL 190 HA 0.06 0.00 0.50 -0.75 4.13 3.95 1za0A1 VAL 190 HB 0.02 0.16 0.16 -0.04 2.12 2.41 1za0A1 VAL 190 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1za0A1 VAL 190 HG23 0.00 0.04 0.04 -0.04 0.95 1.00 1za0A1 ARG 191 H 0.09 0.47 -0.22 -0.55 8.46 8.24 1za0A1 ARG 191 HA 0.17 0.01 0.52 -0.75 4.34 4.28 1za0A1 ARG 191 HB2 0.21 0.17 0.23 -0.04 1.90 2.47 1za0A1 ARG 191 HB3 0.29 -0.08 0.06 -0.04 1.80 2.02 1za0A1 ARG 191 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 1za0A1 ARG 191 HG3 0.05 0.04 0.07 -0.04 1.67 1.79 1za0A1 ARG 191 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1za0A1 ARG 191 HD3 0.03 0.06 -0.05 -0.04 3.22 3.23 1za0A1 HIS 192 H 0.34 0.52 -0.13 -0.55 8.41 8.60 1za0A1 HIS 192 HA 0.63 -0.01 0.38 -0.75 4.63 4.88 1za0A1 HIS 192 HB2 0.44 0.13 0.16 -0.04 3.26 3.96 1za0A1 HIS 192 HB3 0.75 -0.07 -0.01 -0.04 3.20 3.83 1za0A1 HIS 192 HD2 0.65 -0.07 -0.10 -0.04 6.97 7.40 1za0A1 HIS 192 HE1 -0.20 -0.03 -0.11 -0.04 7.75 7.37 1za0A1 GLU 193 H 0.33 0.71 -0.09 -0.55 8.60 9.01 1za0A1 GLU 193 HA 0.35 -0.00 0.47 -0.75 4.29 4.36 1za0A1 GLU 193 HB2 0.17 0.01 -0.14 -0.04 2.09 2.09 1za0A1 GLU 193 HB3 0.12 0.13 0.07 -0.04 1.99 2.26 1za0A1 GLU 193 HG2 0.05 -0.10 -0.08 -0.04 2.34 2.17 1za0A1 GLU 193 HG3 0.06 0.18 0.09 -0.04 2.34 2.62 1za0A1 GLU 194 H 0.19 0.48 -0.35 -0.55 8.60 8.37 1za0A1 GLU 194 HA 0.05 0.01 0.29 -0.75 4.29 3.89 1za0A1 GLU 194 HB2 0.06 0.09 0.10 -0.04 2.09 2.29 1za0A1 GLU 194 HB3 0.11 0.13 0.16 -0.04 1.99 2.35 1za0A1 GLU 194 HG2 -0.03 -0.04 -0.20 -0.04 2.34 2.03 1za0A1 GLU 194 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 1za0A1 PHE 195 H 0.22 0.52 -0.17 -0.55 8.34 8.35 1za0A1 PHE 195 HA -0.25 -0.00 0.41 -0.75 4.62 4.02 1za0A1 PHE 195 HB2 -0.38 0.19 0.16 -0.04 3.15 3.07 1za0A1 PHE 195 HB3 -0.60 0.04 0.15 -0.04 3.06 2.61 1za0A1 PHE 195 HD2 -0.86 0.03 -0.18 -0.04 7.28 6.23 1za0A1 PHE 195 HE2 -0.59 -0.04 -0.15 -0.04 7.38 6.57 1za0A1 PHE 195 HZ -0.43 0.02 0.02 -0.04 7.32 6.89 1za0A1 PHE 196 H 0.22 0.68 -0.01 -0.55 8.34 8.68 1za0A1 PHE 196 HA 0.28 -0.04 0.38 -0.75 4.62 4.48 1za0A1 PHE 196 HB2 0.21 0.13 0.00 -0.04 3.15 3.45 1za0A1 PHE 196 HB3 0.20 0.00 -0.02 -0.04 3.06 3.21 1za0A1 PHE 196 HD2 0.27 0.04 -0.04 -0.04 7.28 7.51 1za0A1 PHE 196 HE2 -0.21 -0.02 -0.03 -0.04 7.38 7.07 1za0A1 PHE 196 HZ -1.16 -0.01 -0.04 -0.04 7.32 6.08 1za0A1 ALA 197 H 0.28 0.81 -0.19 -0.55 8.40 8.75 1za0A1 ALA 197 HA 0.55 -0.04 0.46 -0.75 4.34 4.56 1za0A1 ALA 197 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1za0A1 ASN 198 H 0.10 0.64 -0.21 -0.55 8.53 8.51 1za0A1 ASN 198 HA 0.11 0.03 0.56 -0.75 4.76 4.71 1za0A1 ASN 198 HB2 -0.14 0.15 0.18 -0.04 2.88 3.03 1za0A1 ASN 198 HB3 -0.10 -0.10 0.05 -0.04 2.79 2.60 1za0A1 ASN 198 HD21 -0.09 -0.03 -0.04 -0.04 7.03 6.82 1za0A1 ASN 198 HD22 -0.21 -0.05 -0.04 -0.04 7.74 7.39 1za0A1 LEU 199 H 0.13 0.45 -0.22 -0.55 8.37 8.18 1za0A1 LEU 199 HA 0.06 -0.01 0.38 -0.75 4.35 4.03 1za0A1 LEU 199 HB2 0.24 0.17 0.16 -0.04 1.64 2.17 1za0A1 LEU 199 HB3 0.13 -0.12 0.04 -0.04 1.64 1.65 1za0A1 LEU 199 HG 0.17 0.31 0.05 -0.04 1.64 2.13 1za0A1 LEU 199 HD13 0.48 -0.03 -0.03 -0.04 0.93 1.31 1za0A1 LEU 199 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1za0A1 VAL 200 H 0.18 0.53 -0.18 -0.55 8.24 8.22 1za0A1 VAL 200 HA -0.08 -0.08 0.38 -0.75 4.13 3.60 1za0A1 VAL 200 HB 0.17 0.21 0.14 -0.04 2.12 2.59 1za0A1 VAL 200 HG13 -1.13 -0.02 -0.13 -0.04 0.97 -0.35 1za0A1 VAL 200 HG23 0.08 0.03 -0.14 -0.04 0.95 0.88 1za0A1 THR 201 H 0.15 0.54 -0.22 -0.55 8.28 8.20 1za0A1 THR 201 HA -0.08 0.04 0.53 -0.75 4.39 4.13 1za0A1 THR 201 HB 0.12 0.17 0.19 -0.04 4.32 4.76 1za0A1 THR 201 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 1za0A1 HIS 202 H 0.11 0.50 -0.13 -0.55 8.41 8.35 1za0A1 HIS 202 HA -0.01 0.04 0.54 -0.75 4.63 4.44 1za0A1 HIS 202 HB2 -0.04 0.05 0.14 -0.04 3.26 3.37 1za0A1 HIS 202 HB3 -0.03 0.07 0.14 -0.04 3.20 3.33 1za0A1 HIS 202 HD2 -0.09 -0.09 -0.26 -0.04 6.97 6.48 1za0A1 HIS 202 HE1 -0.05 -0.00 0.04 -0.04 7.75 7.69 1za0A1 CYS 203 H -0.02 0.47 -0.22 -0.55 8.50 8.18 1za0A1 CYS 203 HA -0.03 -0.06 0.38 -0.75 4.58 4.12 1za0A1 CYS 203 HB2 -0.12 0.19 0.14 -0.04 2.97 3.14 1za0A1 CYS 203 HB3 -0.08 -0.12 -0.01 -0.04 2.97 2.72 1za0A1 LEU 204 H -0.16 0.74 -0.06 -0.55 8.37 8.34 1za0A1 LEU 204 HA -0.14 -0.07 0.49 -0.75 4.35 3.88 1za0A1 LEU 204 HB2 -0.15 0.19 0.17 -0.04 1.64 1.81 1za0A1 LEU 204 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.44 1za0A1 LEU 204 HG -0.37 -0.04 0.00 -0.04 1.64 1.19 1za0A1 LEU 204 HD13 -0.34 0.02 -0.02 -0.04 0.93 0.55 1za0A1 LEU 204 HD23 -0.14 -0.02 -0.00 -0.04 0.89 0.68 1za0A1 ASP 205 H -0.10 0.37 -0.35 -0.55 8.40 7.77 1za0A1 ASP 205 HA -0.05 0.06 0.62 -0.75 4.63 4.50 1za0A1 ASP 205 HB2 -0.17 0.11 0.19 -0.04 2.71 2.80 1za0A1 ASP 205 HB3 -0.05 -0.06 0.05 -0.04 2.70 2.60 1za0A1 TYR 206 H -0.13 0.50 0.05 -0.55 8.29 8.16 1za0A1 TYR 206 HA -0.15 0.09 0.60 -0.75 4.56 4.35 1za0A1 TYR 206 HB2 -0.39 0.03 0.09 -0.04 3.06 2.75 1za0A1 TYR 206 HB3 -0.26 0.00 0.15 -0.04 2.98 2.83 1za0A1 TYR 206 HD2 -0.09 0.02 0.02 -0.04 7.15 7.06 1za0A1 TYR 206 HE2 -0.04 -0.07 -0.03 -0.04 6.85 6.66 1za0A1 THR 207 H -0.12 0.72 -0.01 -0.55 8.28 8.32 1za0A1 THR 207 HA -0.29 0.14 0.88 -0.75 4.39 4.37 1za0A1 THR 207 HB -0.59 0.05 -0.14 -0.04 4.32 3.61 1za0A1 THR 207 HG23 -0.08 -0.03 0.12 -0.04 1.22 1.19 1za0A1 ARG 208 H -0.13 0.25 -0.05 -0.55 8.46 7.99 1za0A1 ARG 208 HA -0.10 0.14 0.21 -0.75 4.34 3.83 1za0A1 ARG 208 HB2 -0.08 0.17 0.12 -0.04 1.90 2.08 1za0A1 ARG 208 HB3 -0.07 -0.10 0.12 -0.04 1.80 1.70 1za0A1 ARG 208 HG2 -0.05 -0.14 -0.09 -0.04 1.67 1.35 1za0A1 ARG 208 HG3 -0.06 0.22 0.11 -0.04 1.67 1.89 1za0A1 ARG 208 HD2 -0.04 0.07 0.03 -0.04 3.22 3.25 1za0A1 ARG 208 HD3 -0.04 -0.07 -0.00 -0.04 3.22 3.07 1za0A1 ASP 209 H -0.08 0.14 0.02 -0.55 8.40 7.93 1za0A1 ASP 209 HA -0.05 0.13 0.30 -0.75 4.63 4.25 1za0A1 ASP 209 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.65 1za0A1 ASP 209 HB3 -0.04 0.04 0.04 -0.04 2.70 2.70 1za0A1 GLU 210 H -0.09 0.10 -0.20 -0.55 8.60 7.86 1za0A1 GLU 210 HA -0.06 0.07 0.53 -0.75 4.29 4.08 1za0A1 GLU 210 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 1za0A1 GLU 210 HB3 -0.09 0.16 0.08 -0.04 1.99 2.10 1za0A1 GLU 210 HG2 -0.06 -0.06 -0.04 -0.04 2.34 2.14 1za0A1 GLU 210 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1za0A1 THR 211 H -0.10 0.50 -0.13 -0.55 8.28 8.00 1za0A1 THR 211 HA -0.12 -0.06 0.30 -0.75 4.39 3.76 1za0A1 THR 211 HB -0.15 0.15 0.05 -0.04 4.32 4.33 1za0A1 THR 211 HG23 -0.28 0.01 -0.07 -0.04 1.22 0.83 1za0A1 ILE 212 H -0.08 0.63 -0.04 -0.55 8.25 8.21 1za0A1 ILE 212 HA -0.05 0.05 0.35 -0.75 4.18 3.78 1za0A1 ILE 212 HB -0.03 0.02 0.13 -0.04 1.89 1.98 1za0A1 ILE 212 HG12 -0.02 0.00 0.01 -0.04 1.49 1.43 1za0A1 ILE 212 HG13 -0.06 0.12 0.09 -0.04 1.21 1.31 1za0A1 ILE 212 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1za0A1 ILE 212 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1za0A1 ALA 213 H -0.04 0.47 -0.26 -0.55 8.40 8.02 1za0A1 ALA 213 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1za0A1 ALA 213 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 1za0A1 ALA 214 H -0.06 0.56 -0.14 -0.55 8.40 8.22 1za0A1 ALA 214 HA -0.07 -0.00 0.52 -0.75 4.34 4.04 1za0A1 ALA 214 HB3 -0.08 0.00 0.04 -0.04 1.41 1.33 1za0A1 ILE 215 H -0.03 0.54 -0.17 -0.55 8.25 8.05 1za0A1 ILE 215 HA 0.20 -0.02 0.29 -0.75 4.18 3.89 1za0A1 ILE 215 HB 0.04 0.09 0.13 -0.04 1.89 2.10 1za0A1 ILE 215 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.31 1za0A1 ILE 215 HG13 -0.14 0.07 0.01 -0.04 1.21 1.11 1za0A1 ILE 215 HG23 0.36 -0.00 -0.12 -0.04 0.93 1.13 1za0A1 ILE 215 HD13 -0.42 -0.02 -0.13 -0.04 0.88 0.28 1za0A1 ALA 216 H 0.02 0.59 -0.10 -0.55 8.40 8.36 1za0A1 ALA 216 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1za0A1 ALA 216 HB3 0.10 0.01 0.10 -0.04 1.41 1.59 1za0A1 ALA 217 H -0.03 0.45 -0.22 -0.55 8.40 8.05 1za0A1 ALA 217 HA -0.02 0.04 0.30 -0.75 4.34 3.91 1za0A1 ALA 217 HB3 -0.04 0.00 0.10 -0.04 1.41 1.44 1za0A1 ARG 218 H -0.09 0.54 -0.04 -0.55 8.46 8.32 1za0A1 ARG 218 HA -0.07 0.01 0.54 -0.75 4.34 4.06 1za0A1 ARG 218 HB2 -0.07 0.11 0.10 -0.04 1.90 2.01 1za0A1 ARG 218 HB3 -0.23 -0.03 -0.04 -0.04 1.80 1.46 1za0A1 ARG 218 HG2 -0.04 0.07 0.05 -0.04 1.67 1.71 1za0A1 ARG 218 HG3 0.14 -0.07 -0.09 -0.04 1.67 1.61 1za0A1 ARG 218 HD2 0.35 -0.03 -0.01 -0.04 3.22 3.49 1za0A1 ARG 218 HD3 0.07 0.01 -0.00 -0.04 3.22 3.26 1za0A1 ALA 219 H -0.38 0.66 -0.11 -0.55 8.40 8.03 1za0A1 ALA 219 HA -0.61 -0.03 0.31 -0.75 4.34 3.25 1za0A1 ALA 219 HB3 -1.02 0.03 0.09 -0.04 1.41 0.46 1za0A1 ALA 220 H -0.29 0.31 -0.44 -0.55 8.40 7.43 1za0A1 ALA 220 HA 0.12 0.06 0.48 -0.75 4.34 4.24 1za0A1 ALA 220 HB3 0.14 -0.00 0.07 -0.04 1.41 1.57 1za0A1 ASP 221 H -0.09 0.29 -0.20 -0.55 8.40 7.86 1za0A1 ASP 221 HA 0.02 0.16 0.71 -0.75 4.63 4.76 1za0A1 ASP 221 HB2 0.03 -0.08 0.07 -0.04 2.71 2.69 1za0A1 ASP 221 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1za0A1 LEU 222 H -0.08 0.40 -0.07 -0.55 8.37 8.07 1za0A1 LEU 222 HA 0.07 -0.07 0.33 -0.75 4.35 3.93 1za0A1 LEU 222 HB2 -0.14 0.12 0.04 -0.04 1.64 1.62 1za0A1 LEU 222 HB3 0.01 -0.02 -0.20 -0.04 1.64 1.38 1za0A1 LEU 222 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 1za0A1 LEU 222 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.25 1za0A1 LEU 222 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.85 1za0A1 ASP 223 H 0.12 0.06 0.15 -0.55 8.40 8.19 1za0A1 ASP 223 HA 0.09 0.21 0.83 -0.75 4.63 5.00 1za0A1 ASP 223 HB2 0.08 0.10 -0.02 -0.04 2.71 2.83 1za0A1 ASP 223 HB3 0.10 -0.02 -0.00 -0.04 2.70 2.74 1za0A1 VAL 224 H 0.14 0.09 0.06 -0.55 8.24 7.98 1za0A1 VAL 224 HA 0.45 0.11 0.42 -0.75 4.13 4.36 1za0A1 VAL 224 HB 0.48 0.03 -0.04 -0.04 2.12 2.55 1za0A1 VAL 224 HG13 0.12 0.00 -0.12 -0.04 0.97 0.94 1za0A1 VAL 224 HG23 0.17 0.02 -0.19 -0.04 0.95 0.92 1za0A1 LEU 225 H 0.08 0.12 0.07 -0.55 8.37 8.10 1za0A1 LEU 225 HA 0.01 0.04 0.43 -0.75 4.35 4.07 1za0A1 LEU 225 HB2 -0.36 -0.00 0.07 -0.04 1.64 1.30 1za0A1 LEU 225 HB3 -0.34 0.04 -0.04 -0.04 1.64 1.25 1za0A1 LEU 225 HG -0.52 -0.02 0.02 -0.04 1.64 1.08 1za0A1 LEU 225 HD13 -0.77 0.00 -0.21 -0.04 0.93 -0.08 1za0A1 LEU 225 HD23 -0.37 0.02 -0.02 -0.04 0.89 0.48 1za0A1 GLY 226 H 0.06 0.15 0.17 -0.55 8.43 8.26 1za0A1 GLY 226 HA2 0.02 0.02 0.30 -0.51 4.01 3.85 1za0A1 GLY 226 HA3 0.08 0.17 0.45 -0.51 4.01 4.20 1za0A1 ALA 227 H 0.10 0.50 -0.29 -0.55 8.40 8.16 1za0A1 ALA 227 HA 0.08 0.04 0.38 -0.75 4.34 4.10 1za0A1 ALA 227 HB3 0.09 0.01 0.01 -0.04 1.41 1.47 1za0A1 ASP 228 H 0.04 0.01 -0.36 -0.55 8.40 7.54 1za0A1 ASP 228 HA 0.02 0.16 0.57 -0.75 4.63 4.62 1za0A1 ASP 228 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1za0A1 ASP 228 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 1za0A1 ILE 229 H 0.00 0.49 -0.36 -0.55 8.25 7.83 1za0A1 ILE 229 HA -0.11 0.10 0.60 -0.75 4.18 4.01 1za0A1 ILE 229 HB -0.14 0.03 0.09 -0.04 1.89 1.84 1za0A1 ILE 229 HG12 -0.20 0.06 -0.08 -0.04 1.49 1.24 1za0A1 ILE 229 HG13 -0.07 -0.18 -0.07 -0.04 1.21 0.85 1za0A1 ILE 229 HG23 -0.82 0.04 -0.17 -0.04 0.93 -0.07 1za0A1 ILE 229 HD13 -0.12 0.01 0.03 -0.04 0.88 0.76 1za0A1 GLU 230 H -0.07 0.21 0.17 -0.55 8.60 8.36 1za0A1 GLU 230 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1za0A1 GLU 230 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 1za0A1 GLU 230 HB3 -0.04 0.02 0.15 -0.04 1.99 2.08 1za0A1 GLU 230 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1za0A1 GLU 230 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.16 1za0A1 ALA 231 H 0.06 0.13 0.25 -0.55 8.40 8.29 1za0A1 ALA 231 HA 0.08 -0.04 0.37 -0.75 4.34 4.00 1za0A1 ALA 231 HB3 0.09 0.09 -0.06 -0.04 1.41 1.49 1za0A1 TYR 232 H 0.20 0.38 -0.10 -0.55 8.29 8.22 1za0A1 TYR 232 HA 0.02 0.15 0.83 -0.75 4.56 4.81 1za0A1 TYR 232 HB2 0.03 0.23 -0.08 -0.04 3.06 3.20 1za0A1 TYR 232 HB3 0.04 -0.07 0.10 -0.04 2.98 3.01 1za0A1 TYR 232 HD2 0.02 0.04 -0.27 -0.04 7.15 6.90 1za0A1 TYR 232 HE2 0.01 0.01 -0.20 -0.04 6.85 6.62 1za0A1 ARG 233 H 0.11 0.10 -0.11 -0.55 8.46 8.01 1za0A1 ARG 233 HA 0.08 0.11 0.26 -0.75 4.34 4.04 1za0A1 ASP 234 H 0.03 0.12 -0.23 -0.55 8.40 7.77 1za0A1 ASP 234 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1za0A1 ASP 234 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1za0A1 ASP 234 HB3 -0.01 0.04 -0.07 -0.04 2.70 2.62 1za0A1 LYS 235 H -0.06 0.13 -0.19 -0.55 8.42 7.74 1za0A1 LYS 235 HA -0.04 0.03 0.52 -0.75 4.32 4.07 1za0A1 LYS 235 HB2 -0.16 0.11 0.11 -0.04 1.87 1.88 1za0A1 LYS 235 HB3 -0.12 0.00 0.03 -0.04 1.79 1.66 1za0A1 LYS 235 HG2 -0.20 -0.03 0.03 -0.04 1.46 1.22 1za0A1 LYS 235 HG3 -0.35 -0.03 0.08 -0.04 1.46 1.12 1za0A1 LYS 235 HD2 -1.63 0.05 0.02 -0.04 1.69 0.08 1za0A1 LYS 235 HD3 -0.40 -0.00 0.05 -0.04 1.68 1.29 1za0A1 LYS 235 HE2 -0.33 -0.03 0.02 -0.04 2.99 2.61 1za0A1 LYS 235 HE3 -0.69 0.06 -0.00 -0.04 2.99 2.32 1za0A1 LEU 236 H 0.07 0.66 -0.07 -0.55 8.37 8.49 1za0A1 LEU 236 HA 0.13 0.05 0.35 -0.75 4.35 4.12 1za0A1 LEU 236 HB2 0.10 0.07 0.06 -0.04 1.64 1.83 1za0A1 LEU 236 HB3 0.12 -0.05 -0.05 -0.04 1.64 1.62 1za0A1 LEU 236 HG 0.16 0.08 -0.11 -0.04 1.64 1.74 1za0A1 LEU 236 HD13 0.12 -0.01 -0.33 -0.04 0.93 0.67 1za0A1 LEU 236 HD23 0.18 -0.03 -0.07 -0.04 0.89 0.93 1za0A1 GLN 237 H 0.04 0.46 -0.21 -0.55 8.47 8.22 1za0A1 GLN 237 HA 0.04 -0.00 0.41 -0.75 4.36 4.05 1za0A1 GLN 237 HB2 0.03 0.09 0.15 -0.04 2.15 2.39 1za0A1 GLN 237 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1za0A1 GLN 237 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 1za0A1 GLN 237 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.32 1za0A1 GLN 237 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1za0A1 GLN 237 HE22 0.01 -0.00 0.03 -0.04 7.69 7.70 1za0A1 ASN 238 H 0.02 0.48 -0.17 -0.55 8.53 8.31 1za0A1 ASN 238 HA 0.01 0.01 0.40 -0.75 4.76 4.42 1za0A1 ASN 238 HB2 -0.00 0.16 0.19 -0.04 2.88 3.20 1za0A1 ASN 238 HB3 -0.00 0.07 0.15 -0.04 2.79 2.96 1za0A1 ASN 238 HD21 0.00 -0.13 -0.16 -0.04 7.03 6.70 1za0A1 ASN 238 HD22 -0.01 0.07 -0.19 -0.04 7.74 7.58 1za0A1 VAL 239 H 0.03 0.59 -0.07 -0.55 8.24 8.24 1za0A1 VAL 239 HA -0.03 0.00 0.37 -0.75 4.13 3.72 1za0A1 VAL 239 HB -0.09 -0.07 0.10 -0.04 2.12 2.01 1za0A1 VAL 239 HG13 0.05 0.09 -0.01 -0.04 0.97 1.05 1za0A1 VAL 239 HG23 0.14 0.06 0.01 -0.04 0.95 1.13 1za0A1 ALA 240 H 0.04 0.52 -0.13 -0.55 8.40 8.28 1za0A1 ALA 240 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1za0A1 ALA 240 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 1za0A1 ASP 241 H 0.00 0.66 -0.05 -0.55 8.40 8.47 1za0A1 ASP 241 HA -0.01 -0.01 0.34 -0.75 4.63 4.21 1za0A1 ASP 241 HB2 -0.00 0.10 0.20 -0.04 2.71 2.97 1za0A1 ASP 241 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.65 1za0A1 ALA 242 H -0.02 0.40 -0.20 -0.55 8.40 8.03 1za0A1 ALA 242 HA -0.02 0.09 0.60 -0.75 4.34 4.25 1za0A1 ALA 242 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1za0A1 GLY 243 H -0.03 0.43 -0.53 -0.55 8.43 7.75 1za0A1 GLY 243 HA2 -0.04 -0.03 0.22 -0.51 4.01 3.65 1za0A1 GLY 243 HA3 -0.04 0.08 0.40 -0.51 4.01 3.94 1za0A1 ILE 244 H -0.07 0.25 -0.22 -0.55 8.25 7.66 1za0A1 ILE 244 HA -0.11 0.11 0.51 -0.75 4.18 3.94 1za0A1 ILE 244 HB -0.20 -0.01 0.11 -0.04 1.89 1.76 1za0A1 ILE 244 HG12 -0.15 0.08 -0.20 -0.04 1.49 1.18 1za0A1 ILE 244 HG13 -0.10 0.06 -0.20 -0.04 1.21 0.93 1za0A1 ILE 244 HG23 -0.65 -0.01 -0.13 -0.04 0.93 0.10 1za0A1 ILE 244 HD13 -0.12 -0.03 -0.06 -0.04 0.88 0.63 1za0A1 PHE 245 H -0.00 0.34 -0.11 -0.55 8.34 8.02 1za0A1 PHE 245 HA -0.02 0.07 0.32 -0.75 4.62 4.25 1za0A1 PHE 245 HB2 -0.11 0.11 -0.22 -0.04 3.15 2.89 1za0A1 PHE 245 HB3 0.15 -0.05 -0.04 -0.04 3.06 3.08 1za0A1 PHE 245 HD2 0.12 0.07 -0.08 -0.04 7.28 7.35 1za0A1 PHE 245 HE2 0.08 -0.02 0.03 -0.04 7.38 7.43 1za0A1 PHE 245 HZ 0.06 0.05 -0.02 -0.04 7.32 7.37 1za0A1 GLY 246 H -0.58 0.22 0.14 -0.55 8.43 7.66 1za0A1 GLY 246 HA2 0.04 0.13 0.42 -0.51 4.01 4.09 1za0A1 GLY 246 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 1za0A1 LYS 247 H -0.03 0.21 0.17 -0.55 8.42 8.21 1za0A1 LYS 247 HA -0.04 0.07 0.23 -0.75 4.32 3.82 1za0A1 LYS 247 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1za0A1 LYS 247 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 1za0A1 PRO 248 HA -0.05 0.12 0.54 -0.51 4.44 4.55 1za0A1 PRO 248 HB2 -0.07 0.07 -0.09 -0.04 2.28 2.15 1za0A1 PRO 248 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 1za0A1 PRO 248 HG2 -0.04 0.12 0.00 -0.04 2.03 2.07 1za0A1 PRO 248 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 1za0A1 PRO 248 HD2 -0.08 0.00 -0.15 -0.04 3.68 3.41 1za0A1 PRO 248 HD3 -0.04 0.05 0.14 -0.04 3.65 3.76 1za0A1 GLN 249 H -0.22 0.10 -0.23 -0.55 8.47 7.57 1za0A1 GLN 249 HA -0.13 0.11 0.52 -0.75 4.36 4.10 1za0A1 GLN 249 HB2 -0.65 -0.22 0.14 -0.04 2.15 1.37 1za0A1 GLN 249 HB3 -0.34 0.05 0.03 -0.04 2.02 1.73 1za0A1 GLN 249 HG2 -0.11 0.26 -0.13 -0.04 2.40 2.38 1za0A1 GLN 249 HG3 -0.10 0.02 -0.02 -0.04 2.39 2.25 1za0A1 GLN 249 HE21 -0.06 -0.01 -0.07 -0.04 6.97 6.79 1za0A1 GLN 249 HE22 -0.06 0.08 -0.06 -0.04 7.69 7.61 1za0A1 LEU 250 H -0.34 0.46 -0.17 -0.55 8.37 7.77 1za0A1 LEU 250 HA -0.07 0.01 0.20 -0.75 4.35 3.74 1za0A1 LEU 250 HB2 -0.16 -0.06 -0.03 -0.04 1.64 1.35 1za0A1 LEU 250 HB3 -0.07 0.08 0.09 -0.04 1.64 1.71 1za0A1 LEU 250 HG 0.03 0.08 -0.31 -0.04 1.64 1.40 1za0A1 LEU 250 HD13 0.22 -0.03 -0.12 -0.04 0.93 0.96 1za0A1 LEU 250 HD23 0.10 0.01 -0.44 -0.04 0.89 0.52 1za0A1 ARG 251 H -0.05 0.55 -0.01 -0.55 8.46 8.39 1za0A1 ARG 251 HA 0.04 0.08 0.49 -0.75 4.34 4.19 1za0A1 ARG 251 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 1za0A1 ARG 251 HB3 -0.01 0.00 0.18 -0.04 1.80 1.93 1za0A1 ARG 251 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.59 1za0A1 ARG 251 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 1za0A1 ARG 251 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 1za0A1 ARG 251 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1za0A1 GLN 252 H -0.03 0.52 -0.14 -0.55 8.47 8.28 1za0A1 GLN 252 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 1za0A1 GLN 252 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 1za0A1 GLN 252 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1za0A1 GLN 252 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 1za0A1 GLN 252 HG3 0.00 -0.04 -0.08 -0.04 2.39 2.24 1za0A1 GLN 252 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1za0A1 GLN 252 HE22 0.01 -0.05 0.05 -0.04 7.69 7.66 1za0A1 LEU 253 H 0.01 0.63 -0.10 -0.55 8.37 8.37 1za0A1 LEU 253 HA 0.04 -0.02 0.35 -0.75 4.35 3.96 1za0A1 LEU 253 HB2 0.09 -0.06 0.02 -0.04 1.64 1.65 1za0A1 LEU 253 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 1za0A1 LEU 253 HG 0.11 0.22 0.11 -0.04 1.64 2.04 1za0A1 LEU 253 HD13 0.22 -0.02 -0.27 -0.04 0.93 0.83 1za0A1 LEU 253 HD23 0.31 -0.02 -0.12 -0.04 0.89 1.03 1za0A1 ILE 254 H 0.09 0.61 -0.14 -0.55 8.25 8.26 1za0A1 ILE 254 HA 0.37 -0.04 0.50 -0.75 4.18 4.26 1za0A1 ILE 254 HB 0.08 0.16 0.21 -0.04 1.89 2.30 1za0A1 ILE 254 HG12 -0.19 -0.10 0.01 -0.04 1.49 1.17 1za0A1 ILE 254 HG13 0.07 0.02 0.05 -0.04 1.21 1.31 1za0A1 ILE 254 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.79 1za0A1 ILE 254 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 1za0A1 SER 255 H 0.10 0.53 0.02 -0.55 8.46 8.56 1za0A1 SER 255 HA 0.13 0.06 0.63 -0.75 4.49 4.56 1za0A1 SER 255 HB2 0.08 0.20 0.27 -0.04 3.95 4.47 1za0A1 SER 255 HB3 0.05 0.17 0.26 -0.04 3.93 4.37 1za0A1 ASP 256 H 0.04 0.68 -0.01 -0.55 8.40 8.57 1za0A1 ASP 256 HA -0.00 -0.02 0.45 -0.75 4.63 4.30 1za0A1 ASP 256 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 1za0A1 ASP 256 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.59 1za0A1 ARG 257 H 0.00 0.59 -0.21 -0.55 8.46 8.28 1za0A1 ARG 257 HA -0.40 0.02 0.45 -0.75 4.34 3.65 1za0A1 ARG 257 HB2 -0.22 0.05 0.10 -0.04 1.90 1.79 1za0A1 ARG 257 HB3 -0.05 0.12 0.16 -0.04 1.80 1.98 1za0A1 ARG 257 HG2 -1.23 -0.03 -0.09 -0.04 1.67 0.27 1za0A1 ARG 257 HG3 -1.40 -0.03 -0.21 -0.04 1.67 -0.02 1za0A1 ARG 257 HD2 -0.56 0.02 -0.01 -0.04 3.22 2.62 1za0A1 ARG 257 HD3 -0.85 -0.02 -0.10 -0.04 3.22 2.21 1za0A1 ILE 258 H 0.09 0.56 -0.14 -0.55 8.25 8.22 1za0A1 ILE 258 HA 0.37 -0.00 0.35 -0.75 4.18 4.15 1za0A1 ILE 258 HB 0.17 0.16 0.13 -0.04 1.89 2.32 1za0A1 ILE 258 HG12 0.36 -0.10 -0.04 -0.04 1.49 1.66 1za0A1 ILE 258 HG13 0.39 0.04 0.05 -0.04 1.21 1.65 1za0A1 ILE 258 HG23 0.19 -0.04 -0.34 -0.04 0.93 0.71 1za0A1 ILE 258 HD13 0.22 0.03 -0.10 -0.04 0.88 0.99 1za0A1 THR 259 H 0.04 0.60 -0.21 -0.55 8.28 8.16 1za0A1 THR 259 HA 0.06 -0.16 0.34 -0.75 4.39 3.87 1za0A1 THR 259 HB -0.00 0.14 0.16 -0.04 4.32 4.58 1za0A1 THR 259 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1za0A1 ALA 260 H -0.11 0.57 -0.21 -0.55 8.40 8.10 1za0A1 ALA 260 HA -0.06 0.01 0.37 -0.75 4.34 3.91 1za0A1 ALA 260 HB3 -0.25 0.02 0.10 -0.04 1.41 1.23 1za0A1 TRP 261 H -0.01 0.41 -0.37 -0.55 7.97 7.46 1za0A1 TRP 261 HA -0.01 0.11 0.78 -0.75 4.62 4.74 1za0A1 TRP 261 HB2 -0.00 0.11 0.07 -0.04 3.23 3.37 1za0A1 TRP 261 HB3 -0.00 -0.08 0.07 -0.04 3.23 3.17 1za0A1 TRP 261 HD1 -0.01 0.01 0.03 -0.04 7.22 7.21 1za0A1 TRP 261 HE1 -0.02 0.21 0.06 -0.04 10.20 10.41 1za0A1 TRP 261 HE3 -0.04 0.01 -0.11 -0.04 7.59 7.40 1za0A1 TRP 261 HZ2 -0.09 -0.05 0.01 -0.04 7.44 7.27 1za0A1 TRP 261 HZ3 -0.39 -0.01 -0.12 -0.04 7.13 6.57 1za0A1 TRP 261 HH2 -0.48 -0.02 -0.04 -0.04 7.19 6.60 1za0A1 GLY 262 H 0.11 0.55 -0.32 -0.55 8.43 8.22 1za0A1 GLY 262 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1za0A1 GLY 262 HA3 0.09 0.07 0.31 -0.51 4.01 3.97 1za0A1 LEU 263 H 0.16 0.49 -0.13 -0.55 8.37 8.34 1za0A1 LEU 263 HA 0.09 0.17 0.68 -0.75 4.35 4.54 1za0A1 LEU 263 HB2 0.21 0.13 -0.05 -0.04 1.64 1.89 1za0A1 LEU 263 HB3 0.12 -0.11 0.08 -0.04 1.64 1.70 1za0A1 LEU 263 HG 0.17 0.19 -0.36 -0.04 1.64 1.60 1za0A1 LEU 263 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 1za0A1 LEU 263 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1za0A1 ALA 264 H 0.08 0.18 -0.31 -0.55 8.40 7.80 1za0A1 ALA 264 HA 0.09 0.09 0.13 -0.75 4.34 3.90 1za0A1 ALA 264 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1za0A1 GLY 265 H 0.05 0.09 -0.33 -0.55 8.43 7.69 1za0A1 GLY 265 HA2 0.04 0.19 0.63 -0.51 4.01 4.36 1za0A1 GLY 265 HA3 0.03 -0.01 0.20 -0.51 4.01 3.72 1za0A1 GLU 266 H 0.06 0.29 -0.43 -0.55 8.60 7.97 1za0A1 GLU 266 HA 0.04 0.08 0.57 -0.75 4.29 4.22 1za0A1 GLU 266 HB2 0.06 0.01 0.10 -0.04 2.09 2.22 1za0A1 GLU 266 HB3 0.08 0.11 0.07 -0.04 1.99 2.21 1za0A1 GLU 266 HG2 0.05 0.02 -0.04 -0.04 2.34 2.33 1za0A1 GLU 266 HG3 0.05 -0.19 -0.18 -0.04 2.34 1.98 1za0A1 PRO 267 HA 0.02 0.12 0.33 -0.51 4.44 4.40 1za0A1 PRO 267 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1za0A1 PRO 267 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1za0A1 PRO 267 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1za0A1 PRO 267 HG3 0.01 0.09 0.13 -0.04 2.03 2.22 1za0A1 PRO 267 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1za0A1 PRO 267 HD3 0.02 0.23 0.31 -0.04 3.65 4.16 1za0A1 SER 268 H 0.04 0.11 -0.15 -0.55 8.46 7.92 1za0A1 SER 268 HA 0.03 0.12 0.44 -0.75 4.49 4.33 1za0A1 SER 268 HB2 0.06 0.03 0.12 -0.04 3.95 4.13 1za0A1 SER 268 HB3 0.04 -0.03 0.06 -0.04 3.93 3.96 1za0A1 LEU 269 H 0.08 0.40 -0.56 -0.55 8.37 7.75 1za0A1 LEU 269 HA 0.42 0.20 0.88 -0.75 4.35 5.09 1za0A1 LEU 269 HB2 0.16 0.18 -0.09 -0.04 1.64 1.84 1za0A1 LEU 269 HB3 0.28 -0.01 0.00 -0.04 1.64 1.87 1za0A1 LEU 269 HG 0.13 -0.15 -0.34 -0.04 1.64 1.24 1za0A1 LEU 269 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 1za0A1 LEU 269 HD23 0.19 0.07 -0.12 -0.04 0.89 0.99 1za0A1 LYS 270 H 0.04 0.30 0.02 -0.55 8.42 8.21 1za0A1 LYS 270 HA 0.05 0.17 0.43 -0.75 4.32 4.22 1za0A1 GLN 271 H -0.15 0.07 -0.40 -0.55 8.47 7.45 1za0A1 GLN 271 HA -0.15 0.12 0.51 -0.75 4.36 4.09 1za0A1 GLN 271 HB2 -0.35 0.01 0.04 -0.04 2.15 1.81 1za0A1 GLN 271 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 1za0A1 GLN 271 HG2 -0.50 -0.05 -0.21 -0.04 2.40 1.60 1za0A1 GLN 271 HG3 -1.78 0.09 -0.34 -0.04 2.39 0.32 1za0A1 GLN 271 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.78 1za0A1 GLN 271 HE22 -0.13 0.15 -0.06 -0.04 7.69 7.61 1za0A1 PHE 272 H -0.07 0.41 -0.39 -0.55 8.34 7.74 1za0A1 PHE 272 HA 0.02 0.16 0.76 -0.75 4.62 4.80 1za0A1 PHE 272 HB2 0.07 0.09 -0.03 -0.04 3.15 3.24 1za0A1 PHE 272 HB3 0.05 -0.04 0.07 -0.04 3.06 3.10 1za0A1 PHE 272 HD2 0.03 0.03 -0.00 -0.04 7.28 7.30 1za0A1 PHE 272 HE2 0.01 0.06 -0.02 -0.04 7.38 7.39 1za0A1 PHE 272 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 1za0A1 VAL 273 H 0.07 0.37 -0.27 -0.55 8.24 7.85 1za0A1 VAL 273 HA 0.10 0.06 0.92 -0.75 4.13 4.45 1za0A1 VAL 273 HB 0.06 0.14 0.18 -0.04 2.12 2.46 1za0A1 VAL 273 HG13 0.05 -0.06 -0.10 -0.04 0.97 0.82 1za0A1 VAL 273 HG23 0.12 0.06 -0.02 -0.04 0.95 1.07 1za0A1 THR 274 H 0.05 0.14 0.04 -0.55 8.28 7.96 1za0A1 THR 274 HA 0.02 0.18 0.39 -0.75 4.39 4.22 1za0A1 THR 274 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1za0A1 THR 274 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16