============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 12 0.900 47.511 -11.267 122.740 -99.200 -91.000 PHE 29 1.000 54.715 -3.253 120.856 -99.200 -91.000 TYR 33 0.840 53.927 0.561 115.901 -99.200 -91.000 PHE 42 1.000 58.686 5.091 121.371 -99.200 -91.000 PHE 75 1.000 58.962 9.179 127.070 -99.200 -91.000 TYR 82 0.840 39.990 21.613 134.450 -99.200 -91.000 PHE 93 1.000 60.552 4.505 137.374 -99.200 -91.000 PHE 102 1.000 49.492 22.041 125.989 -99.200 -91.000 PHE 111 1.000 33.537 21.018 124.202 -99.200 -91.000 TYR 115 0.840 27.611 20.792 125.727 -99.200 -91.000 PHE 126 1.000 31.040 8.858 132.500 -99.200 -91.000 TYR 141 0.840 47.171 10.714 118.466 -99.200 -91.000 HIS 156 0.900 41.511 0.313 123.958 -99.200 -91.000 PHE 164 1.000 34.762 -7.064 135.733 -99.200 -91.000 PHE 165 1.000 38.710 -2.774 138.544 -99.200 -91.000 PHE 168 1.000 35.929 10.003 133.282 -99.200 -91.000 TYR 200 0.840 56.238 -0.612 143.444 -99.200 -91.000 TYR 204 0.840 42.366 -2.853 139.257 -99.200 -91.000 TYR 210 0.840 38.578 -15.627 134.848 -99.200 -91.000 TYR 228 0.840 36.116 -12.326 127.030 -99.200 -91.000 PHE 233 1.000 35.821 -8.642 123.797 -99.200 -91.000 TRP 236 1.040 28.870 -3.152 125.752 -99.200 -91.000 TRP6 236 1.020 27.003 -2.915 124.318 -99.200 -91.000 TRP 237 1.040 32.600 -3.631 129.041 -99.200 -91.000 TRP6 237 1.020 30.558 -4.367 129.981 -99.200 -91.000 HIS 245 0.900 28.498 7.574 135.070 -99.200 -91.000 HIS 246 0.900 21.434 11.621 129.047 -99.200 -91.000 HIS 247 0.900 18.095 5.454 132.869 -99.200 -91.000 HIS 248 0.900 21.571 4.823 136.249 -99.200 -91.000 HIS 249 0.900 23.018 14.860 135.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pzbB1 MET 1 HA -0.02 -0.12 0.23 -0.75 4.52 3.84 2pzbB1 MET 1 HB2 -0.02 0.01 0.03 -0.04 2.15 2.12 2pzbB1 MET 1 HB3 -0.01 -0.00 0.05 -0.04 2.03 2.02 2pzbB1 MET 1 HG2 -0.02 0.05 -0.27 -0.04 2.63 2.35 2pzbB1 MET 1 HG3 -0.03 -0.10 -0.11 -0.04 2.56 2.27 2pzbB1 MET 1 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2pzbB1 THR 2 H -0.03 0.05 0.10 -0.55 8.28 7.85 2pzbB1 THR 2 HA -0.01 0.18 0.49 -0.75 4.39 4.30 2pzbB1 THR 2 HB -0.02 -0.08 0.17 -0.04 4.32 4.34 2pzbB1 THR 2 HG23 -0.02 0.04 0.06 -0.04 1.22 1.26 2pzbB1 LEU 3 H 0.01 0.18 0.18 -0.55 8.37 8.19 2pzbB1 LEU 3 HA 0.01 0.17 0.40 -0.75 4.35 4.18 2pzbB1 LEU 3 HB2 0.04 0.06 0.15 -0.04 1.64 1.85 2pzbB1 LEU 3 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 2pzbB1 LEU 3 HG 0.04 -0.02 -0.11 -0.04 1.64 1.51 2pzbB1 LEU 3 HD13 0.09 0.02 0.04 -0.04 0.93 1.04 2pzbB1 LEU 3 HD23 0.09 0.02 -0.00 -0.04 0.89 0.96 2pzbB1 GLN 4 H -0.03 0.06 -0.16 -0.55 8.47 7.79 2pzbB1 GLN 4 HA -0.09 0.10 0.37 -0.75 4.36 3.99 2pzbB1 GLN 4 HB2 -0.36 -0.01 0.07 -0.04 2.15 1.80 2pzbB1 GLN 4 HB3 -0.21 -0.07 0.05 -0.04 2.02 1.75 2pzbB1 GLN 4 HG2 -0.38 0.03 -0.29 -0.04 2.40 1.71 2pzbB1 GLN 4 HG3 -1.17 0.07 -0.01 -0.04 2.39 1.24 2pzbB1 GLN 4 HE21 -0.30 0.37 -0.05 -0.04 6.97 6.95 2pzbB1 GLN 4 HE22 -0.73 0.40 0.18 -0.04 7.69 7.50 2pzbB1 GLU 5 H -0.10 0.04 -0.31 -0.55 8.60 7.68 2pzbB1 GLU 5 HA -0.11 0.11 0.42 -0.75 4.29 3.95 2pzbB1 GLU 5 HB2 -0.05 0.13 0.03 -0.04 2.09 2.16 2pzbB1 GLU 5 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 2pzbB1 GLU 5 HG2 -0.08 0.09 0.03 -0.04 2.34 2.34 2pzbB1 GLU 5 HG3 -0.09 -0.12 0.05 -0.04 2.34 2.14 2pzbB1 GLN 6 H -0.06 0.38 -0.34 -0.55 8.47 7.90 2pzbB1 GLN 6 HA -0.04 0.05 0.43 -0.75 4.36 4.05 2pzbB1 GLN 6 HB2 -0.02 0.12 0.16 -0.04 2.15 2.36 2pzbB1 GLN 6 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2pzbB1 GLN 6 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.28 2pzbB1 GLN 6 HG3 -0.01 0.21 -0.16 -0.04 2.39 2.38 2pzbB1 GLN 6 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 2pzbB1 GLN 6 HE22 0.01 0.15 -0.36 -0.04 7.69 7.44 2pzbB1 ILE 7 H -0.13 0.52 -0.09 -0.55 8.25 8.01 2pzbB1 ILE 7 HA -0.30 0.05 0.43 -0.75 4.18 3.61 2pzbB1 ILE 7 HB -0.10 0.06 0.12 -0.04 1.89 1.92 2pzbB1 ILE 7 HG12 -1.49 0.02 -0.01 -0.04 1.49 -0.03 2pzbB1 ILE 7 HG13 -0.30 0.20 0.06 -0.04 1.21 1.13 2pzbB1 ILE 7 HG23 -0.32 -0.01 -0.14 -0.04 0.93 0.42 2pzbB1 ILE 7 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.46 2pzbB1 MET 8 H -0.12 0.49 -0.16 -0.55 8.47 8.14 2pzbB1 MET 8 HA -0.06 -0.01 0.41 -0.75 4.52 4.11 2pzbB1 MET 8 HB2 -0.10 0.02 0.16 -0.04 2.15 2.19 2pzbB1 MET 8 HB3 -0.07 0.17 0.04 -0.04 2.03 2.12 2pzbB1 MET 8 HG2 -0.09 0.28 0.10 -0.04 2.63 2.88 2pzbB1 MET 8 HG3 -0.16 0.06 0.09 -0.04 2.56 2.51 2pzbB1 MET 8 HE3 -0.07 0.05 -0.24 -0.04 2.10 1.80 2pzbB1 LYS 9 H -0.09 0.43 -0.25 -0.55 8.42 7.95 2pzbB1 LYS 9 HA -0.12 0.04 0.43 -0.75 4.32 3.91 2pzbB1 LYS 9 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 2pzbB1 LYS 9 HB3 -0.07 0.10 0.18 -0.04 1.79 1.96 2pzbB1 LYS 9 HG2 -0.10 0.01 -0.22 -0.04 1.46 1.11 2pzbB1 LYS 9 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 2pzbB1 LYS 9 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2pzbB1 LYS 9 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.59 2pzbB1 LYS 9 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2pzbB1 LYS 9 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2pzbB1 ALA 10 H -0.09 0.58 -0.08 -0.55 8.40 8.26 2pzbB1 ALA 10 HA -0.11 0.02 0.42 -0.75 4.34 3.91 2pzbB1 ALA 10 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2pzbB1 LEU 11 H -0.08 0.43 -0.36 -0.55 8.37 7.82 2pzbB1 LEU 11 HA 0.09 0.11 0.72 -0.75 4.35 4.51 2pzbB1 LEU 11 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 2pzbB1 LEU 11 HB3 0.05 -0.18 0.11 -0.04 1.64 1.59 2pzbB1 LEU 11 HG -0.05 0.26 0.02 -0.04 1.64 1.83 2pzbB1 LEU 11 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2pzbB1 LEU 11 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.70 2pzbB1 HIS 12 H -0.23 0.34 -0.40 -0.55 8.41 7.57 2pzbB1 HIS 12 HA -0.02 0.06 0.30 -0.75 4.63 4.22 2pzbB1 HIS 12 HB2 -0.03 0.09 -0.05 -0.04 3.26 3.24 2pzbB1 HIS 12 HB3 -0.03 -0.07 0.16 -0.04 3.20 3.22 2pzbB1 HIS 12 HD2 -0.01 -0.06 -0.00 -0.04 6.97 6.85 2pzbB1 HIS 12 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2pzbB1 VAL 13 H -0.01 0.36 -0.10 -0.55 8.24 7.95 2pzbB1 VAL 13 HA 0.01 0.31 0.80 -0.75 4.13 4.51 2pzbB1 VAL 13 HB -0.02 0.03 0.11 -0.04 2.12 2.20 2pzbB1 VAL 13 HG13 -0.01 -0.05 -0.23 -0.04 0.97 0.65 2pzbB1 VAL 13 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.77 2pzbB1 GLN 14 H -0.01 0.13 0.16 -0.55 8.47 8.21 2pzbB1 GLN 14 HA -0.02 0.20 0.77 -0.75 4.36 4.55 2pzbB1 GLN 14 HB2 -0.01 -0.08 -0.00 -0.04 2.15 2.01 2pzbB1 GLN 14 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2pzbB1 GLN 14 HG2 -0.00 0.05 -0.19 -0.04 2.40 2.22 2pzbB1 GLN 14 HG3 -0.00 0.08 -0.02 -0.04 2.39 2.41 2pzbB1 GLN 14 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 2pzbB1 GLN 14 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2pzbB1 PRO 15 HA -0.04 0.19 0.50 -0.51 4.44 4.58 2pzbB1 PRO 15 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 2pzbB1 PRO 15 HB3 -0.05 0.07 0.06 -0.04 2.02 2.07 2pzbB1 PRO 15 HG2 -0.03 -0.05 0.10 -0.04 2.03 2.01 2pzbB1 PRO 15 HG3 -0.03 0.02 0.07 -0.04 2.03 2.04 2pzbB1 PRO 15 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 2pzbB1 PRO 15 HD3 -0.04 0.19 0.17 -0.04 3.65 3.93 2pzbB1 VAL 16 H -0.02 0.20 -0.14 -0.55 8.24 7.73 2pzbB1 VAL 16 HA -0.02 0.15 0.84 -0.75 4.13 4.35 2pzbB1 VAL 16 HB -0.02 -0.03 0.00 -0.04 2.12 2.04 2pzbB1 VAL 16 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2pzbB1 VAL 16 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2pzbB1 ILE 17 H -0.02 0.22 0.15 -0.55 8.25 8.05 2pzbB1 ILE 17 HA -0.02 0.23 0.89 -0.75 4.18 4.53 2pzbB1 ILE 17 HB -0.02 -0.05 -0.07 -0.04 1.89 1.71 2pzbB1 ILE 17 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 2pzbB1 ILE 17 HG13 -0.03 -0.02 -0.16 -0.04 1.21 0.96 2pzbB1 ILE 17 HG23 -0.02 0.04 -0.21 -0.04 0.93 0.69 2pzbB1 ILE 17 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 2pzbB1 ASP 18 H -0.02 0.22 0.08 -0.55 8.40 8.13 2pzbB1 ASP 18 HA -0.02 0.27 0.88 -0.75 4.63 5.01 2pzbB1 ASP 18 HB2 -0.01 0.12 0.03 -0.04 2.71 2.80 2pzbB1 ASP 18 HB3 -0.01 0.00 0.19 -0.04 2.70 2.83 2pzbB1 PRO 19 HA -0.03 0.04 0.33 -0.51 4.44 4.28 2pzbB1 PRO 19 HB2 -0.03 0.02 0.07 -0.04 2.28 2.31 2pzbB1 PRO 19 HB3 -0.04 0.11 -0.05 -0.04 2.02 2.00 2pzbB1 PRO 19 HG2 -0.04 0.10 0.04 -0.04 2.03 2.09 2pzbB1 PRO 19 HG3 -0.04 0.01 -0.04 -0.04 2.03 1.91 2pzbB1 PRO 19 HD2 -0.02 0.11 0.20 -0.04 3.68 3.92 2pzbB1 PRO 19 HD3 -0.03 0.35 0.11 -0.04 3.65 4.04 2pzbB1 LYS 20 H -0.01 0.13 -0.17 -0.55 8.42 7.82 2pzbB1 LYS 20 HA -0.01 0.14 0.44 -0.75 4.32 4.14 2pzbB1 LYS 20 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2pzbB1 LYS 20 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.77 2pzbB1 LYS 20 HG2 -0.00 0.07 0.03 -0.04 1.46 1.52 2pzbB1 LYS 20 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2pzbB1 LYS 20 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2pzbB1 LYS 20 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2pzbB1 LYS 20 HE2 0.00 0.06 0.01 -0.04 2.99 3.01 2pzbB1 LYS 20 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2pzbB1 ALA 21 H -0.01 0.12 -0.15 -0.55 8.40 7.81 2pzbB1 ALA 21 HA -0.00 0.08 0.45 -0.75 4.34 4.11 2pzbB1 ALA 21 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2pzbB1 GLU 22 H -0.02 0.50 -0.12 -0.55 8.60 8.42 2pzbB1 GLU 22 HA -0.02 0.07 0.44 -0.75 4.29 4.03 2pzbB1 GLU 22 HB2 -0.02 0.05 0.07 -0.04 2.09 2.14 2pzbB1 GLU 22 HB3 -0.03 0.02 -0.07 -0.04 1.99 1.87 2pzbB1 GLU 22 HG2 -0.02 -0.09 -0.08 -0.04 2.34 2.10 2pzbB1 GLU 22 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 2pzbB1 ILE 23 H -0.01 0.57 -0.10 -0.55 8.25 8.16 2pzbB1 ILE 23 HA -0.01 0.01 0.37 -0.75 4.18 3.79 2pzbB1 ILE 23 HB -0.01 0.11 0.18 -0.04 1.89 2.14 2pzbB1 ILE 23 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.40 2pzbB1 ILE 23 HG13 -0.01 0.17 0.13 -0.04 1.21 1.45 2pzbB1 ILE 23 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2pzbB1 ILE 23 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2pzbB1 ARG 24 H -0.00 0.51 -0.13 -0.55 8.46 8.28 2pzbB1 ARG 24 HA 0.00 0.03 0.43 -0.75 4.34 4.06 2pzbB1 ARG 24 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 2pzbB1 ARG 24 HB3 0.00 0.07 0.18 -0.04 1.80 2.02 2pzbB1 ARG 24 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.59 2pzbB1 ARG 24 HG3 0.01 0.03 -0.24 -0.04 1.67 1.43 2pzbB1 ARG 24 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2pzbB1 ARG 24 HD3 0.02 -0.08 0.08 -0.04 3.22 3.20 2pzbB1 LYS 25 H 0.00 0.55 -0.18 -0.55 8.42 8.23 2pzbB1 LYS 25 HA 0.02 0.00 0.44 -0.75 4.32 4.04 2pzbB1 LYS 25 HB2 0.00 -0.02 0.14 -0.04 1.87 1.96 2pzbB1 LYS 25 HB3 -0.01 0.10 0.27 -0.04 1.79 2.11 2pzbB1 LYS 25 HG2 -0.02 0.01 -0.30 -0.04 1.46 1.11 2pzbB1 LYS 25 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2pzbB1 LYS 25 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2pzbB1 LYS 25 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 2pzbB1 LYS 25 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2pzbB1 LYS 25 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 2pzbB1 ARG 26 H -0.00 0.69 -0.05 -0.55 8.46 8.54 2pzbB1 ARG 26 HA 0.06 0.04 0.59 -0.75 4.34 4.27 2pzbB1 ARG 26 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 2pzbB1 ARG 26 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 2pzbB1 ARG 26 HG2 -0.10 0.14 0.10 -0.04 1.67 1.77 2pzbB1 ARG 26 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.51 2pzbB1 ARG 26 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 2pzbB1 ARG 26 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2pzbB1 VAL 27 H 0.01 0.59 -0.13 -0.55 8.24 8.16 2pzbB1 VAL 27 HA -0.02 0.04 0.51 -0.75 4.13 3.91 2pzbB1 VAL 27 HB 0.01 0.08 0.16 -0.04 2.12 2.33 2pzbB1 VAL 27 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2pzbB1 VAL 27 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 2pzbB1 ASP 28 H 0.05 0.54 -0.20 -0.55 8.40 8.24 2pzbB1 ASP 28 HA 0.04 0.02 0.42 -0.75 4.63 4.36 2pzbB1 ASP 28 HB2 0.06 0.16 0.17 -0.04 2.71 3.06 2pzbB1 ASP 28 HB3 0.06 -0.07 0.02 -0.04 2.70 2.67 2pzbB1 PHE 29 H 0.19 0.39 -0.24 -0.55 8.34 8.12 2pzbB1 PHE 29 HA 0.04 0.02 0.42 -0.75 4.62 4.34 2pzbB1 PHE 29 HB2 -0.01 0.06 0.14 -0.04 3.15 3.29 2pzbB1 PHE 29 HB3 -0.04 0.15 0.21 -0.04 3.06 3.34 2pzbB1 PHE 29 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 2pzbB1 PHE 29 HE2 -0.07 -0.08 -0.19 -0.04 7.38 7.00 2pzbB1 PHE 29 HZ -0.17 -0.08 -0.04 -0.04 7.32 6.99 2pzbB1 LEU 30 H 0.07 0.48 -0.20 -0.55 8.37 8.17 2pzbB1 LEU 30 HA -0.23 -0.02 0.39 -0.75 4.35 3.74 2pzbB1 LEU 30 HB2 -0.08 0.18 0.17 -0.04 1.64 1.87 2pzbB1 LEU 30 HB3 -0.31 -0.05 -0.04 -0.04 1.64 1.21 2pzbB1 LEU 30 HG -0.03 0.12 0.06 -0.04 1.64 1.75 2pzbB1 LEU 30 HD13 -0.34 -0.01 -0.17 -0.04 0.93 0.37 2pzbB1 LEU 30 HD23 -0.57 -0.03 -0.04 -0.04 0.89 0.20 2pzbB1 LYS 31 H 0.05 0.54 -0.13 -0.55 8.42 8.32 2pzbB1 LYS 31 HA 0.12 0.02 0.37 -0.75 4.32 4.08 2pzbB1 LYS 31 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 2pzbB1 LYS 31 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 2pzbB1 LYS 31 HG2 0.06 0.02 0.04 -0.04 1.46 1.54 2pzbB1 LYS 31 HG3 0.06 0.14 0.12 -0.04 1.46 1.74 2pzbB1 LYS 31 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2pzbB1 LYS 31 HD3 0.03 -0.03 -0.12 -0.04 1.68 1.52 2pzbB1 LYS 31 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 2pzbB1 LYS 31 HE3 0.02 -0.00 -0.11 -0.04 2.99 2.86 2pzbB1 ASP 32 H 0.02 0.69 -0.13 -0.55 8.40 8.43 2pzbB1 ASP 32 HA 0.01 0.01 0.44 -0.75 4.63 4.34 2pzbB1 ASP 32 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 2pzbB1 ASP 32 HB3 0.02 -0.07 0.02 -0.04 2.70 2.63 2pzbB1 TYR 33 H -0.01 0.53 -0.18 -0.55 8.29 8.08 2pzbB1 TYR 33 HA -0.10 0.00 0.42 -0.75 4.56 4.13 2pzbB1 TYR 33 HB2 -0.46 0.15 0.15 -0.04 3.06 2.86 2pzbB1 TYR 33 HB3 -0.08 0.03 0.02 -0.04 2.98 2.91 2pzbB1 TYR 33 HD2 -0.10 -0.01 -0.05 -0.04 7.15 6.96 2pzbB1 TYR 33 HE2 0.03 -0.03 0.01 -0.04 6.85 6.82 2pzbB1 VAL 34 H 0.10 0.45 -0.26 -0.55 8.24 7.99 2pzbB1 VAL 34 HA -0.06 -0.06 0.40 -0.75 4.13 3.66 2pzbB1 VAL 34 HB 0.00 0.22 0.17 -0.04 2.12 2.48 2pzbB1 VAL 34 HG13 -0.11 0.02 -0.18 -0.04 0.97 0.66 2pzbB1 VAL 34 HG23 -0.25 0.00 -0.02 -0.04 0.95 0.64 2pzbB1 LYS 35 H -0.03 0.39 -0.18 -0.55 8.42 8.05 2pzbB1 LYS 35 HA -0.05 0.08 0.47 -0.75 4.32 4.06 2pzbB1 LYS 35 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2pzbB1 LYS 35 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2pzbB1 LYS 35 HG2 -0.01 0.29 0.23 -0.04 1.46 1.94 2pzbB1 LYS 35 HG3 -0.01 -0.10 0.01 -0.04 1.46 1.32 2pzbB1 LYS 35 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 2pzbB1 LYS 35 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 2pzbB1 LYS 35 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2pzbB1 LYS 35 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2pzbB1 LYS 36 H -0.11 0.56 0.00 -0.55 8.42 8.32 2pzbB1 LYS 36 HA -0.09 0.03 0.43 -0.75 4.32 3.94 2pzbB1 LYS 36 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 2pzbB1 LYS 36 HB3 -0.29 0.04 0.13 -0.04 1.79 1.63 2pzbB1 LYS 36 HG2 -0.17 0.02 -0.13 -0.04 1.46 1.13 2pzbB1 LYS 36 HG3 -0.09 -0.03 0.09 -0.04 1.46 1.39 2pzbB1 LYS 36 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.57 2pzbB1 LYS 36 HD3 -0.17 -0.01 -0.01 -0.04 1.68 1.45 2pzbB1 LYS 36 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.88 2pzbB1 LYS 36 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2pzbB1 THR 37 H -0.19 0.44 -0.20 -0.55 8.28 7.78 2pzbB1 THR 37 HA -0.13 0.10 0.72 -0.75 4.39 4.32 2pzbB1 THR 37 HB -0.08 -0.06 0.07 -0.04 4.32 4.22 2pzbB1 THR 37 HG23 -0.42 0.01 0.03 -0.04 1.22 0.80 2pzbB1 GLY 38 H -0.08 0.36 -0.14 -0.55 8.43 8.02 2pzbB1 GLY 38 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 2pzbB1 GLY 38 HA3 -0.05 0.02 0.57 -0.51 4.01 4.04 2pzbB1 ALA 39 H -0.07 0.03 -0.04 -0.55 8.40 7.77 2pzbB1 ALA 39 HA -0.05 0.14 0.53 -0.75 4.34 4.20 2pzbB1 ALA 39 HB3 -0.08 -0.03 0.12 -0.04 1.41 1.38 2pzbB1 LYS 40 H -0.08 0.75 0.34 -0.55 8.42 8.88 2pzbB1 LYS 40 HA -0.09 0.25 0.80 -0.75 4.32 4.53 2pzbB1 LYS 40 HB2 -0.05 0.08 0.01 -0.04 1.87 1.86 2pzbB1 LYS 40 HB3 -0.05 -0.10 0.12 -0.04 1.79 1.72 2pzbB1 LYS 40 HG2 -0.04 0.05 -0.07 -0.04 1.46 1.35 2pzbB1 LYS 40 HG3 -0.04 0.07 0.15 -0.04 1.46 1.60 2pzbB1 LYS 40 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2pzbB1 LYS 40 HD3 -0.02 0.16 0.01 -0.04 1.68 1.78 2pzbB1 LYS 40 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2pzbB1 LYS 40 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 2pzbB1 GLY 41 H -0.27 0.16 -0.01 -0.55 8.43 7.77 2pzbB1 GLY 41 HA2 -0.62 0.01 0.32 -0.51 4.01 3.21 2pzbB1 GLY 41 HA3 -0.20 0.30 0.99 -0.51 4.01 4.58 2pzbB1 PHE 42 H 0.08 0.52 0.42 -0.55 8.34 8.81 2pzbB1 PHE 42 HA 0.06 0.20 1.11 -0.75 4.62 5.24 2pzbB1 PHE 42 HB2 0.19 -0.07 -0.02 -0.04 3.15 3.21 2pzbB1 PHE 42 HB3 0.07 0.02 0.10 -0.04 3.06 3.21 2pzbB1 PHE 42 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.16 2pzbB1 PHE 42 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 2pzbB1 PHE 42 HZ -0.04 0.18 -0.24 -0.04 7.32 7.17 2pzbB1 VAL 43 H 0.22 0.62 0.39 -0.55 8.24 8.91 2pzbB1 VAL 43 HA 0.06 0.33 0.89 -0.75 4.13 4.66 2pzbB1 VAL 43 HB 0.00 0.03 -0.16 -0.04 2.12 1.95 2pzbB1 VAL 43 HG13 -0.05 0.03 -0.17 -0.04 0.97 0.74 2pzbB1 VAL 43 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 2pzbB1 LEU 44 H 0.01 0.50 0.31 -0.55 8.37 8.64 2pzbB1 LEU 44 HA 0.05 0.11 0.74 -0.75 4.35 4.50 2pzbB1 LEU 44 HB2 0.21 0.07 -0.12 -0.04 1.64 1.75 2pzbB1 LEU 44 HB3 0.40 -0.02 -0.05 -0.04 1.64 1.93 2pzbB1 LEU 44 HG 0.10 0.07 -0.41 -0.04 1.64 1.35 2pzbB1 LEU 44 HD13 0.04 -0.06 0.03 -0.04 0.93 0.89 2pzbB1 LEU 44 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 2pzbB1 GLY 45 H 0.01 0.16 0.17 -0.55 8.43 8.23 2pzbB1 GLY 45 HA2 -0.00 0.29 0.76 -0.51 4.01 4.54 2pzbB1 GLY 45 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 2pzbB1 ILE 46 H 0.02 0.82 0.35 -0.55 8.25 8.89 2pzbB1 ILE 46 HA 0.06 0.04 0.77 -0.75 4.18 4.29 2pzbB1 ILE 46 HB 0.03 0.02 0.03 -0.04 1.89 1.93 2pzbB1 ILE 46 HG12 0.03 0.07 -0.05 -0.04 1.49 1.49 2pzbB1 ILE 46 HG13 0.05 0.03 -0.10 -0.04 1.21 1.15 2pzbB1 ILE 46 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 2pzbB1 ILE 46 HD13 0.14 0.03 -0.28 -0.04 0.88 0.74 2pzbB1 SER 47 H 0.04 0.10 0.13 -0.55 8.46 8.19 2pzbB1 SER 47 HA 0.04 0.24 0.83 -0.75 4.49 4.85 2pzbB1 SER 47 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 2pzbB1 SER 47 HB3 0.03 0.08 -0.01 -0.04 3.93 4.00 2pzbB1 GLY 48 H 0.04 0.11 -0.01 -0.55 8.43 8.03 2pzbB1 GLY 48 HA2 0.04 0.18 0.02 -0.51 4.01 3.74 2pzbB1 GLY 48 HA3 0.02 0.08 0.48 -0.51 4.01 4.09 2pzbB1 GLY 49 H 0.03 -0.11 -0.20 -0.55 8.43 7.61 2pzbB1 GLY 49 HA2 0.00 0.21 0.53 -0.51 4.01 4.24 2pzbB1 GLY 49 HA3 0.01 -0.01 0.27 -0.51 4.01 3.78 2pzbB1 GLN 50 H -0.02 0.18 0.15 -0.55 8.47 8.24 2pzbB1 GLN 50 HA 0.01 0.25 0.39 -0.75 4.36 4.25 2pzbB1 GLN 50 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 2pzbB1 GLN 50 HB3 -0.05 -0.11 0.12 -0.04 2.02 1.95 2pzbB1 GLN 50 HG2 -0.02 -0.05 -0.27 -0.04 2.40 2.02 2pzbB1 GLN 50 HG3 0.00 0.13 0.03 -0.04 2.39 2.51 2pzbB1 GLN 50 HE21 -0.08 0.40 0.13 -0.04 6.97 7.37 2pzbB1 GLN 50 HE22 -0.05 -0.07 -0.07 -0.04 7.69 7.45 2pzbB1 ASP 51 H -0.00 0.06 -0.14 -0.55 8.40 7.77 2pzbB1 ASP 51 HA 0.00 0.13 0.40 -0.75 4.63 4.41 2pzbB1 ASP 51 HB2 0.01 -0.09 0.08 -0.04 2.71 2.68 2pzbB1 ASP 51 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 2pzbB1 SER 52 H 0.03 0.04 -0.14 -0.55 8.46 7.84 2pzbB1 SER 52 HA 0.04 0.13 0.45 -0.75 4.49 4.35 2pzbB1 SER 52 HB2 0.06 0.21 0.14 -0.04 3.95 4.32 2pzbB1 SER 52 HB3 0.04 0.03 0.12 -0.04 3.93 4.08 2pzbB1 THR 53 H 0.06 0.41 -0.29 -0.55 8.28 7.90 2pzbB1 THR 53 HA 0.15 0.02 0.34 -0.75 4.39 4.14 2pzbB1 THR 53 HB 0.06 0.12 0.08 -0.04 4.32 4.55 2pzbB1 THR 53 HG23 0.18 0.01 -0.13 -0.04 1.22 1.24 2pzbB1 LEU 54 H 0.06 0.50 -0.12 -0.55 8.37 8.27 2pzbB1 LEU 54 HA 0.16 0.08 0.41 -0.75 4.35 4.25 2pzbB1 LEU 54 HB2 0.03 0.02 0.07 -0.04 1.64 1.71 2pzbB1 LEU 54 HB3 0.02 0.05 0.16 -0.04 1.64 1.82 2pzbB1 LEU 54 HG -0.01 0.01 -0.30 -0.04 1.64 1.31 2pzbB1 LEU 54 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2pzbB1 LEU 54 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 2pzbB1 ALA 55 H 0.02 0.59 -0.02 -0.55 8.40 8.44 2pzbB1 ALA 55 HA -0.06 0.04 0.34 -0.75 4.34 3.89 2pzbB1 ALA 55 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2pzbB1 GLY 56 H 0.04 0.52 -0.45 -0.55 8.43 8.00 2pzbB1 GLY 56 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.76 2pzbB1 GLY 56 HA3 0.14 0.07 0.23 -0.51 4.01 3.94 2pzbB1 ARG 57 H 0.01 0.44 -0.17 -0.55 8.46 8.19 2pzbB1 ARG 57 HA -0.18 0.13 0.47 -0.75 4.34 4.01 2pzbB1 ARG 57 HB2 -0.24 0.03 0.07 -0.04 1.90 1.72 2pzbB1 ARG 57 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 2pzbB1 ARG 57 HG2 -0.21 0.00 -0.04 -0.04 1.67 1.38 2pzbB1 ARG 57 HG3 -0.13 -0.07 -0.15 -0.04 1.67 1.28 2pzbB1 ARG 57 HD2 -0.30 -0.04 0.15 -0.04 3.22 2.99 2pzbB1 ARG 57 HD3 -0.96 0.14 -0.01 -0.04 3.22 2.35 2pzbB1 LEU 58 H -0.09 0.51 -0.17 -0.55 8.37 8.07 2pzbB1 LEU 58 HA -0.09 0.03 0.38 -0.75 4.35 3.91 2pzbB1 LEU 58 HB2 -0.14 0.08 0.05 -0.04 1.64 1.59 2pzbB1 LEU 58 HB3 -0.10 -0.02 -0.06 -0.04 1.64 1.42 2pzbB1 LEU 58 HG -0.03 0.21 -0.01 -0.04 1.64 1.77 2pzbB1 LEU 58 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 2pzbB1 LEU 58 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2pzbB1 ALA 59 H -0.37 0.42 -0.36 -0.55 8.40 7.54 2pzbB1 ALA 59 HA -0.53 0.01 0.40 -0.75 4.34 3.47 2pzbB1 ALA 59 HB3 -1.11 0.03 0.04 -0.04 1.41 0.33 2pzbB1 GLN 60 H -0.40 0.54 -0.14 -0.55 8.47 7.91 2pzbB1 GLN 60 HA 0.02 -0.07 0.40 -0.75 4.36 3.95 2pzbB1 GLN 60 HB2 0.10 -0.06 0.06 -0.04 2.15 2.21 2pzbB1 GLN 60 HB3 -0.08 0.13 0.16 -0.04 2.02 2.19 2pzbB1 GLN 60 HG2 0.03 0.41 -0.07 -0.04 2.40 2.73 2pzbB1 GLN 60 HG3 0.01 -0.07 -0.11 -0.04 2.39 2.17 2pzbB1 GLN 60 HE21 0.08 -0.10 0.06 -0.04 6.97 6.97 2pzbB1 GLN 60 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 2pzbB1 LEU 61 H -0.12 0.61 -0.13 -0.55 8.37 8.19 2pzbB1 LEU 61 HA -0.03 0.03 0.41 -0.75 4.35 4.00 2pzbB1 LEU 61 HB2 -0.06 0.07 0.14 -0.04 1.64 1.74 2pzbB1 LEU 61 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 2pzbB1 LEU 61 HG -0.09 0.19 0.08 -0.04 1.64 1.78 2pzbB1 LEU 61 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 2pzbB1 LEU 61 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2pzbB1 ALA 62 H -0.08 0.54 -0.27 -0.55 8.40 8.05 2pzbB1 ALA 62 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 2pzbB1 ALA 62 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2pzbB1 VAL 63 H 0.07 0.55 -0.11 -0.55 8.24 8.21 2pzbB1 VAL 63 HA 0.07 0.03 0.37 -0.75 4.13 3.84 2pzbB1 VAL 63 HB 0.07 0.05 -0.26 -0.04 2.12 1.94 2pzbB1 VAL 63 HG13 0.18 0.02 -0.21 -0.04 0.97 0.91 2pzbB1 VAL 63 HG23 0.12 0.02 0.03 -0.04 0.95 1.08 2pzbB1 GLU 64 H 0.03 0.54 -0.22 -0.55 8.60 8.39 2pzbB1 GLU 64 HA 0.02 0.03 0.45 -0.75 4.29 4.04 2pzbB1 GLU 64 HB2 0.01 0.10 0.16 -0.04 2.09 2.31 2pzbB1 GLU 64 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2pzbB1 GLU 64 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2pzbB1 GLU 64 HG3 0.02 0.34 0.12 -0.04 2.34 2.79 2pzbB1 GLU 65 H 0.02 0.56 -0.15 -0.55 8.60 8.48 2pzbB1 GLU 65 HA 0.01 0.00 0.42 -0.75 4.29 3.97 2pzbB1 GLU 65 HB2 0.02 0.14 0.15 -0.04 2.09 2.35 2pzbB1 GLU 65 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 2pzbB1 GLU 65 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 2pzbB1 GLU 65 HG3 0.00 0.28 0.07 -0.04 2.34 2.65 2pzbB1 ILE 66 H 0.03 0.55 -0.15 -0.55 8.25 8.12 2pzbB1 ILE 66 HA 0.01 0.01 0.32 -0.75 4.18 3.76 2pzbB1 ILE 66 HB 0.02 0.08 0.04 -0.04 1.89 1.99 2pzbB1 ILE 66 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.41 2pzbB1 ILE 66 HG13 0.04 0.15 0.05 -0.04 1.21 1.41 2pzbB1 ILE 66 HG23 -0.01 0.01 -0.38 -0.04 0.93 0.51 2pzbB1 ILE 66 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2pzbB1 ARG 67 H 0.01 0.56 -0.26 -0.55 8.46 8.22 2pzbB1 ARG 67 HA 0.00 0.30 0.43 -0.75 4.34 4.32 2pzbB1 ARG 67 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 2pzbB1 ARG 67 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 2pzbB1 ARG 67 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 2pzbB1 ARG 67 HG3 0.01 0.21 0.10 -0.04 1.67 1.95 2pzbB1 ARG 67 HD2 0.01 -0.06 0.07 -0.04 3.22 3.20 2pzbB1 ARG 67 HD3 0.01 0.11 0.14 -0.04 3.22 3.44 2pzbB1 ASN 68 H 0.01 0.63 -0.09 -0.55 8.53 8.53 2pzbB1 ASN 68 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 2pzbB1 ASN 68 HB2 0.01 0.09 0.15 -0.04 2.88 3.08 2pzbB1 ASN 68 HB3 0.01 0.07 0.13 -0.04 2.79 2.96 2pzbB1 ASN 68 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 2pzbB1 ASN 68 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2pzbB1 GLU 69 H 0.01 0.46 -0.42 -0.55 8.60 8.10 2pzbB1 GLU 69 HA 0.00 0.04 0.60 -0.75 4.29 4.18 2pzbB1 GLU 69 HB2 0.00 0.11 0.10 -0.04 2.09 2.27 2pzbB1 GLU 69 HB3 0.00 -0.08 0.15 -0.04 1.99 2.02 2pzbB1 GLU 69 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 2pzbB1 GLU 69 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 2pzbB1 GLY 70 H 0.00 0.52 -0.55 -0.55 8.43 7.86 2pzbB1 GLY 70 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 2pzbB1 GLY 70 HA3 -0.00 0.03 0.65 -0.51 4.01 4.18 2pzbB1 GLY 71 H -0.00 0.61 0.06 -0.55 8.43 8.56 2pzbB1 GLY 71 HA2 -0.01 0.12 0.72 -0.51 4.01 4.33 2pzbB1 GLY 71 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.69 2pzbB1 ASN 72 H -0.02 0.20 0.11 -0.55 8.53 8.27 2pzbB1 ASN 72 HA -0.01 0.15 0.91 -0.75 4.76 5.06 2pzbB1 ASN 72 HB2 -0.02 0.02 0.14 -0.04 2.88 2.97 2pzbB1 ASN 72 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 2pzbB1 ASN 72 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 2pzbB1 ASN 72 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2pzbB1 ALA 73 H -0.01 0.29 0.16 -0.55 8.40 8.29 2pzbB1 ALA 73 HA -0.06 0.36 0.55 -0.75 4.34 4.43 2pzbB1 ALA 73 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.25 2pzbB1 THR 74 H -0.04 0.49 0.46 -0.55 8.28 8.65 2pzbB1 THR 74 HA 0.05 0.13 0.91 -0.75 4.39 4.73 2pzbB1 THR 74 HB 0.00 0.02 -0.02 -0.04 4.32 4.27 2pzbB1 THR 74 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2pzbB1 PHE 75 H 0.16 0.19 0.20 -0.55 8.34 8.33 2pzbB1 PHE 75 HA 0.08 0.28 1.10 -0.75 4.62 5.33 2pzbB1 PHE 75 HB2 0.14 0.08 -0.12 -0.04 3.15 3.21 2pzbB1 PHE 75 HB3 0.05 -0.08 0.14 -0.04 3.06 3.12 2pzbB1 PHE 75 HD2 0.09 0.05 -0.11 -0.04 7.28 7.28 2pzbB1 PHE 75 HE2 0.02 -0.03 -0.22 -0.04 7.38 7.10 2pzbB1 PHE 75 HZ 0.00 -0.07 -0.10 -0.04 7.32 7.11 2pzbB1 ILE 76 H -0.08 0.67 0.28 -0.55 8.25 8.56 2pzbB1 ILE 76 HA -0.30 0.20 1.08 -0.75 4.18 4.40 2pzbB1 ILE 76 HB -0.10 -0.03 0.13 -0.04 1.89 1.85 2pzbB1 ILE 76 HG12 -0.07 0.01 -0.18 -0.04 1.49 1.21 2pzbB1 ILE 76 HG13 -0.04 0.02 -0.25 -0.04 1.21 0.90 2pzbB1 ILE 76 HG23 -0.10 -0.02 -0.25 -0.04 0.93 0.52 2pzbB1 ILE 76 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 2pzbB1 ALA 77 H -0.43 0.74 0.34 -0.55 8.40 8.50 2pzbB1 ALA 77 HA -0.33 0.16 0.86 -0.75 4.34 4.28 2pzbB1 ALA 77 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.21 2pzbB1 VAL 78 H -0.06 0.60 0.36 -0.55 8.24 8.58 2pzbB1 VAL 78 HA -0.02 0.23 1.13 -0.75 4.13 4.72 2pzbB1 VAL 78 HB -0.06 0.03 -0.19 -0.04 2.12 1.86 2pzbB1 VAL 78 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 2pzbB1 VAL 78 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 2pzbB1 ARG 79 H 0.03 0.78 0.40 -0.55 8.46 9.11 2pzbB1 ARG 79 HA 0.03 0.17 0.82 -0.75 4.34 4.61 2pzbB1 ARG 79 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 2pzbB1 ARG 79 HB3 0.04 -0.07 0.17 -0.04 1.80 1.90 2pzbB1 ARG 79 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 2pzbB1 ARG 79 HG3 0.03 0.11 0.07 -0.04 1.67 1.84 2pzbB1 ARG 79 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.07 2pzbB1 ARG 79 HD3 0.02 0.03 -0.14 -0.04 3.22 3.10 2pzbB1 LEU 80 H 0.04 0.16 0.05 -0.55 8.37 8.08 2pzbB1 LEU 80 HA 0.12 0.49 0.99 -0.75 4.35 5.20 2pzbB1 LEU 80 HB2 0.03 -0.07 0.16 -0.04 1.64 1.73 2pzbB1 LEU 80 HB3 0.06 -0.01 0.12 -0.04 1.64 1.77 2pzbB1 LEU 80 HG 0.01 -0.08 -0.65 -0.04 1.64 0.88 2pzbB1 LEU 80 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.83 2pzbB1 LEU 80 HD23 -0.05 0.05 -0.06 -0.04 0.89 0.79 2pzbB1 PRO 81 HA 0.08 0.10 0.55 -0.51 4.44 4.66 2pzbB1 PRO 81 HB2 0.03 0.02 -0.16 -0.04 2.28 2.13 2pzbB1 PRO 81 HB3 0.04 0.07 -0.08 -0.04 2.02 2.01 2pzbB1 PRO 81 HG2 0.04 -0.13 -0.05 -0.04 2.03 1.85 2pzbB1 PRO 81 HG3 0.03 0.10 -0.13 -0.04 2.03 1.99 2pzbB1 PRO 81 HD2 0.10 0.29 -0.24 -0.04 3.68 3.79 2pzbB1 PRO 81 HD3 0.06 0.06 -0.35 -0.04 3.65 3.38 2pzbB1 TYR 82 H 0.14 0.28 0.13 -0.55 8.29 8.29 2pzbB1 TYR 82 HA 0.02 -0.03 0.82 -0.75 4.56 4.62 2pzbB1 TYR 82 HB2 -0.00 0.06 0.06 -0.04 3.06 3.13 2pzbB1 TYR 82 HB3 0.00 0.04 0.23 -0.04 2.98 3.20 2pzbB1 TYR 82 HD2 0.00 -0.03 -0.03 -0.04 7.15 7.05 2pzbB1 TYR 82 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 2pzbB1 LYS 83 H -0.17 0.07 -0.06 -0.55 8.42 7.71 2pzbB1 LYS 83 HA -0.17 0.05 0.17 -0.75 4.32 3.61 2pzbB1 LYS 83 HB2 -0.41 0.27 -0.12 -0.04 1.87 1.57 2pzbB1 LYS 83 HB3 -0.20 0.05 0.09 -0.04 1.79 1.70 2pzbB1 LYS 83 HG2 -0.27 0.02 -0.01 -0.04 1.46 1.16 2pzbB1 LYS 83 HG3 -0.80 -0.13 -0.14 -0.04 1.46 0.35 2pzbB1 LYS 83 HD2 -0.50 0.01 -0.08 -0.04 1.69 1.09 2pzbB1 LYS 83 HD3 -0.20 0.05 -0.02 -0.04 1.68 1.46 2pzbB1 LYS 83 HE2 -0.08 0.04 -0.03 -0.04 2.99 2.88 2pzbB1 LYS 83 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 2pzbB1 GLU 88 HA 0.02 -0.03 0.20 -0.75 4.29 3.73 2pzbB1 GLU 88 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 2pzbB1 GLU 88 HB3 0.02 -0.10 0.10 -0.04 1.99 1.97 2pzbB1 GLU 88 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 2pzbB1 GLU 88 HG3 0.03 0.03 -0.11 -0.04 2.34 2.24 2pzbB1 ASP 89 H 0.01 0.24 0.14 -0.55 8.40 8.25 2pzbB1 ASP 89 HA 0.01 0.12 0.46 -0.75 4.63 4.47 2pzbB1 ASP 89 HB2 0.00 0.02 0.18 -0.04 2.71 2.88 2pzbB1 ASP 89 HB3 0.00 0.03 -0.02 -0.04 2.70 2.67 2pzbB1 ASP 90 H 0.01 0.13 -0.05 -0.55 8.40 7.94 2pzbB1 ASP 90 HA 0.00 0.14 0.48 -0.75 4.63 4.49 2pzbB1 ASP 90 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 2pzbB1 ASP 90 HB3 0.00 0.16 0.08 -0.04 2.70 2.90 2pzbB1 ALA 91 H 0.02 0.06 -0.40 -0.55 8.40 7.53 2pzbB1 ALA 91 HA 0.04 -0.06 0.20 -0.75 4.34 3.77 2pzbB1 ALA 91 HB3 0.03 0.09 -0.09 -0.04 1.41 1.39 2pzbB1 GLN 92 H 0.02 0.71 -0.16 -0.55 8.47 8.50 2pzbB1 GLN 92 HA 0.03 0.03 0.38 -0.75 4.36 4.04 2pzbB1 GLN 92 HB2 0.02 0.08 0.16 -0.04 2.15 2.36 2pzbB1 GLN 92 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.96 2pzbB1 GLN 92 HG2 0.02 0.17 0.02 -0.04 2.40 2.56 2pzbB1 GLN 92 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 2pzbB1 GLN 92 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2pzbB1 GLN 92 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.58 2pzbB1 LEU 93 H 0.02 0.44 -0.25 -0.55 8.37 8.04 2pzbB1 LEU 93 HA 0.04 0.06 0.40 -0.75 4.35 4.09 2pzbB1 LEU 93 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 2pzbB1 LEU 93 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2pzbB1 LEU 93 HG 0.00 -0.03 -0.09 -0.04 1.64 1.49 2pzbB1 LEU 93 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2pzbB1 LEU 93 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2pzbB1 ALA 94 H 0.05 0.44 -0.31 -0.55 8.40 8.03 2pzbB1 ALA 94 HA 0.16 0.03 0.39 -0.75 4.34 4.17 2pzbB1 ALA 94 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 2pzbB1 LEU 95 H 0.07 0.62 -0.12 -0.55 8.37 8.39 2pzbB1 LEU 95 HA 0.06 -0.04 0.36 -0.75 4.35 3.98 2pzbB1 LEU 95 HB2 0.04 0.14 0.12 -0.04 1.64 1.89 2pzbB1 LEU 95 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 2pzbB1 LEU 95 HG 0.04 0.09 -0.02 -0.04 1.64 1.70 2pzbB1 LEU 95 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2pzbB1 LEU 95 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2pzbB1 GLN 96 H 0.07 0.39 -0.41 -0.55 8.47 7.98 2pzbB1 GLN 96 HA 0.04 0.04 0.41 -0.75 4.36 4.10 2pzbB1 GLN 96 HB2 0.07 0.12 0.15 -0.04 2.15 2.45 2pzbB1 GLN 96 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 2pzbB1 GLN 96 HG2 0.03 -0.02 0.02 -0.04 2.40 2.40 2pzbB1 GLN 96 HG3 0.04 0.03 0.02 -0.04 2.39 2.43 2pzbB1 GLN 96 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.80 2pzbB1 GLN 96 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 2pzbB1 PHE 97 H 0.22 0.30 -0.24 -0.55 8.34 8.07 2pzbB1 PHE 97 HA 0.03 0.09 0.52 -0.75 4.62 4.50 2pzbB1 PHE 97 HB2 0.03 -0.12 0.09 -0.04 3.15 3.11 2pzbB1 PHE 97 HB3 0.03 0.06 0.20 -0.04 3.06 3.31 2pzbB1 PHE 97 HD2 0.03 0.01 -0.06 -0.04 7.28 7.23 2pzbB1 PHE 97 HE2 0.02 0.13 -0.21 -0.04 7.38 7.28 2pzbB1 PHE 97 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 2pzbB1 ILE 98 H 0.07 0.50 -0.04 -0.55 8.25 8.22 2pzbB1 ILE 98 HA -0.40 0.04 0.36 -0.75 4.18 3.42 2pzbB1 ILE 98 HB 0.06 -0.01 0.06 -0.04 1.89 1.95 2pzbB1 ILE 98 HG12 0.04 -0.02 -0.11 -0.04 1.49 1.36 2pzbB1 ILE 98 HG13 0.17 0.10 0.02 -0.04 1.21 1.46 2pzbB1 ILE 98 HG23 0.20 -0.02 -0.34 -0.04 0.93 0.73 2pzbB1 ILE 98 HD13 0.16 -0.05 -0.13 -0.04 0.88 0.82 2pzbB1 GLN 99 H -0.00 0.47 -0.18 -0.55 8.47 8.21 2pzbB1 GLN 99 HA 0.00 0.00 0.27 -0.75 4.36 3.88 2pzbB1 GLN 99 HB2 -0.05 0.16 -0.14 -0.04 2.15 2.08 2pzbB1 GLN 99 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 2pzbB1 GLN 99 HG2 -0.03 0.18 -0.28 -0.04 2.40 2.23 2pzbB1 GLN 99 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.21 2pzbB1 GLN 99 HE21 0.02 -0.18 0.06 -0.04 6.97 6.83 2pzbB1 GLN 99 HE22 0.03 0.96 0.25 -0.04 7.69 8.88 2pzbB1 ALA 100 H 0.03 -0.01 -0.13 -0.55 8.40 7.74 2pzbB1 ALA 100 HA 0.17 0.12 0.40 -0.75 4.34 4.28 2pzbB1 ALA 100 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 2pzbB1 ASP 101 H 0.08 0.13 0.25 -0.55 8.40 8.31 2pzbB1 ASP 101 HA 0.02 0.09 0.46 -0.75 4.63 4.44 2pzbB1 ASP 101 HB2 0.02 0.09 0.27 -0.04 2.71 3.04 2pzbB1 ASP 101 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 2pzbB1 GLN 102 H -0.10 0.32 0.13 -0.55 8.47 8.28 2pzbB1 GLN 102 HA -0.04 0.21 0.86 -0.75 4.36 4.63 2pzbB1 GLN 102 HB2 -0.09 -0.06 0.07 -0.04 2.15 2.03 2pzbB1 GLN 102 HB3 -0.05 -0.01 -0.07 -0.04 2.02 1.85 2pzbB1 GLN 102 HG2 -0.02 0.07 -0.06 -0.04 2.40 2.36 2pzbB1 GLN 102 HG3 -0.03 -0.04 -0.33 -0.04 2.39 1.95 2pzbB1 GLN 102 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.86 2pzbB1 GLN 102 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.55 2pzbB1 SER 103 H -0.04 0.27 0.09 -0.55 8.46 8.24 2pzbB1 SER 103 HA -0.08 0.27 0.94 -0.75 4.49 4.87 2pzbB1 SER 103 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 2pzbB1 SER 103 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 2pzbB1 VAL 104 H -0.04 0.66 0.34 -0.55 8.24 8.65 2pzbB1 VAL 104 HA 0.01 0.18 0.92 -0.75 4.13 4.49 2pzbB1 VAL 104 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 2pzbB1 VAL 104 HG13 0.13 -0.00 -0.22 -0.04 0.97 0.84 2pzbB1 VAL 104 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.74 2pzbB1 ALA 105 H 0.03 0.25 0.14 -0.55 8.40 8.28 2pzbB1 ALA 105 HA 0.05 0.10 0.86 -0.75 4.34 4.60 2pzbB1 ALA 105 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2pzbB1 PHE 106 H 0.17 0.75 0.20 -0.55 8.34 8.90 2pzbB1 PHE 106 HA 0.00 0.15 0.91 -0.75 4.62 4.93 2pzbB1 PHE 106 HB2 -0.00 -0.02 -0.17 -0.04 3.15 2.91 2pzbB1 PHE 106 HB3 0.00 0.00 0.12 -0.04 3.06 3.14 2pzbB1 PHE 106 HD2 0.01 -0.04 -0.29 -0.04 7.28 6.92 2pzbB1 PHE 106 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2pzbB1 PHE 106 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2pzbB1 ASP 107 H -0.10 0.18 0.06 -0.55 8.40 8.00 2pzbB1 ASP 107 HA 0.08 0.23 0.59 -0.75 4.63 4.77 2pzbB1 ASP 107 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 2pzbB1 ASP 107 HB3 -0.06 -0.02 0.15 -0.04 2.70 2.73 2pzbB1 ILE 108 H 0.16 0.62 0.28 -0.55 8.25 8.76 2pzbB1 ILE 108 HA 0.24 0.20 0.66 -0.75 4.18 4.53 2pzbB1 ILE 108 HB 0.13 -0.07 0.10 -0.04 1.89 2.01 2pzbB1 ILE 108 HG12 0.19 0.22 -0.15 -0.04 1.49 1.71 2pzbB1 ILE 108 HG13 0.27 -0.12 -0.25 -0.04 1.21 1.06 2pzbB1 ILE 108 HG23 0.17 0.06 -0.06 -0.04 0.93 1.05 2pzbB1 ILE 108 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 2pzbB1 ALA 109 H 0.09 0.12 -0.10 -0.55 8.40 7.96 2pzbB1 ALA 109 HA 0.39 0.06 0.37 -0.75 4.34 4.41 2pzbB1 ALA 109 HB3 -0.16 0.00 0.07 -0.04 1.41 1.28 2pzbB1 SER 110 H 0.03 0.21 -0.18 -0.55 8.46 7.98 2pzbB1 SER 110 HA 0.04 0.09 0.39 -0.75 4.49 4.26 2pzbB1 SER 110 HB2 0.01 0.06 0.05 -0.04 3.95 4.04 2pzbB1 SER 110 HB3 -0.01 0.01 0.07 -0.04 3.93 3.97 2pzbB1 THR 111 H 0.10 0.18 -0.31 -0.55 8.28 7.71 2pzbB1 THR 111 HA 0.09 0.13 0.54 -0.75 4.39 4.40 2pzbB1 THR 111 HB 0.12 0.08 0.14 -0.04 4.32 4.62 2pzbB1 THR 111 HG23 0.08 0.00 -0.06 -0.04 1.22 1.20 2pzbB1 VAL 112 H 0.13 0.64 0.10 -0.55 8.24 8.56 2pzbB1 VAL 112 HA 0.08 0.05 0.43 -0.75 4.13 3.94 2pzbB1 VAL 112 HB 0.20 -0.00 0.09 -0.04 2.12 2.37 2pzbB1 VAL 112 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.61 2pzbB1 VAL 112 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 2pzbB1 ASP 113 H 0.16 0.74 -0.10 -0.55 8.40 8.66 2pzbB1 ASP 113 HA 0.12 0.02 0.52 -0.75 4.63 4.53 2pzbB1 ASP 113 HB2 0.09 0.09 0.08 -0.04 2.71 2.92 2pzbB1 ASP 113 HB3 0.08 -0.02 0.03 -0.04 2.70 2.75 2pzbB1 ALA 114 H 0.10 0.37 -0.32 -0.55 8.40 8.00 2pzbB1 ALA 114 HA 0.05 0.03 0.48 -0.75 4.34 4.14 2pzbB1 ALA 114 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 2pzbB1 PHE 115 H 0.21 0.46 -0.21 -0.55 8.34 8.24 2pzbB1 PHE 115 HA 0.04 0.06 0.44 -0.75 4.62 4.41 2pzbB1 PHE 115 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 2pzbB1 PHE 115 HB3 0.00 0.08 0.18 -0.04 3.06 3.29 2pzbB1 PHE 115 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.18 2pzbB1 PHE 115 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 2pzbB1 PHE 115 HZ 0.10 0.02 -0.03 -0.04 7.32 7.37 2pzbB1 SER 116 H 0.16 0.64 0.01 -0.55 8.46 8.72 2pzbB1 SER 116 HA -0.05 -0.01 0.44 -0.75 4.49 4.12 2pzbB1 SER 116 HB2 0.07 0.03 0.19 -0.04 3.95 4.19 2pzbB1 SER 116 HB3 0.04 -0.04 0.03 -0.04 3.93 3.91 2pzbB1 ASN 117 H 0.01 0.70 -0.15 -0.55 8.53 8.55 2pzbB1 ASN 117 HA 0.00 0.00 0.44 -0.75 4.76 4.45 2pzbB1 ASN 117 HB2 0.00 0.11 0.16 -0.04 2.88 3.12 2pzbB1 ASN 117 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 2pzbB1 ASN 117 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 2pzbB1 ASN 117 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.68 2pzbB1 GLN 118 H -0.08 0.47 -0.21 -0.55 8.47 8.10 2pzbB1 GLN 118 HA -0.07 0.02 0.46 -0.75 4.36 4.01 2pzbB1 GLN 118 HB2 -0.06 0.06 0.17 -0.04 2.15 2.28 2pzbB1 GLN 118 HB3 -0.19 0.09 0.20 -0.04 2.02 2.08 2pzbB1 GLN 118 HG2 -0.06 -0.01 -0.00 -0.04 2.40 2.28 2pzbB1 GLN 118 HG3 -0.11 -0.04 -0.10 -0.04 2.39 2.09 2pzbB1 GLN 118 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 2pzbB1 GLN 118 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.63 2pzbB1 TYR 119 H -0.28 0.69 -0.05 -0.55 8.29 8.10 2pzbB1 TYR 119 HA -0.25 0.00 0.40 -0.75 4.56 3.96 2pzbB1 TYR 119 HB2 -0.91 0.01 0.09 -0.04 3.06 2.22 2pzbB1 TYR 119 HB3 -0.32 0.05 0.18 -0.04 2.98 2.84 2pzbB1 TYR 119 HD2 -0.07 0.05 -0.22 -0.04 7.15 6.87 2pzbB1 TYR 119 HE2 0.02 0.03 -0.17 -0.04 6.85 6.69 2pzbB1 GLU 120 H 0.05 0.66 -0.02 -0.55 8.60 8.74 2pzbB1 GLU 120 HA 0.08 0.19 0.48 -0.75 4.29 4.29 2pzbB1 GLU 120 HB2 0.02 0.04 0.11 -0.04 2.09 2.23 2pzbB1 GLU 120 HB3 0.05 -0.07 0.04 -0.04 1.99 1.97 2pzbB1 GLU 120 HG2 0.17 -0.02 0.17 -0.04 2.34 2.61 2pzbB1 GLU 120 HG3 0.07 0.46 0.19 -0.04 2.34 3.01 2pzbB1 ASN 121 H -0.06 0.39 -0.36 -0.55 8.53 7.95 2pzbB1 ASN 121 HA -0.04 0.05 0.56 -0.75 4.76 4.57 2pzbB1 ASN 121 HB2 -0.06 0.13 0.23 -0.04 2.88 3.14 2pzbB1 ASN 121 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.66 2pzbB1 ASN 121 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.88 2pzbB1 ASN 121 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 2pzbB1 LEU 122 H -0.15 0.65 0.11 -0.55 8.37 8.44 2pzbB1 LEU 122 HA -0.09 0.07 0.54 -0.75 4.35 4.12 2pzbB1 LEU 122 HB2 -0.20 0.04 0.12 -0.04 1.64 1.56 2pzbB1 LEU 122 HB3 -0.12 -0.05 0.06 -0.04 1.64 1.49 2pzbB1 LEU 122 HG -0.10 0.14 0.14 -0.04 1.64 1.78 2pzbB1 LEU 122 HD13 -0.07 -0.03 -0.00 -0.04 0.93 0.79 2pzbB1 LEU 122 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2pzbB1 LEU 123 H -0.32 0.57 -0.05 -0.55 8.37 8.03 2pzbB1 LEU 123 HA -0.17 0.16 0.81 -0.75 4.35 4.40 2pzbB1 LEU 123 HB2 -0.89 0.13 0.03 -0.04 1.64 0.88 2pzbB1 LEU 123 HB3 -0.28 -0.05 0.03 -0.04 1.64 1.30 2pzbB1 LEU 123 HG -0.30 -0.01 -0.33 -0.04 1.64 0.96 2pzbB1 LEU 123 HD13 -0.82 -0.02 -0.02 -0.04 0.93 0.04 2pzbB1 LEU 123 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 2pzbB1 ASP 124 H -0.11 0.15 -0.49 -0.55 8.40 7.39 2pzbB1 ASP 124 HA -0.03 0.18 0.40 -0.75 4.63 4.43 2pzbB1 ASP 124 HB2 -0.04 0.04 -0.09 -0.04 2.71 2.59 2pzbB1 ASP 124 HB3 -0.03 0.10 -0.09 -0.04 2.70 2.64 2pzbB1 GLU 125 H 0.02 0.34 0.09 -0.55 8.60 8.49 2pzbB1 GLU 125 HA 0.06 0.02 0.42 -0.75 4.29 4.04 2pzbB1 GLU 125 HB2 0.11 -0.05 0.04 -0.04 2.09 2.15 2pzbB1 GLU 125 HB3 0.07 0.22 0.03 -0.04 1.99 2.26 2pzbB1 GLU 125 HG2 0.03 0.15 -0.53 -0.04 2.34 1.94 2pzbB1 GLU 125 HG3 0.30 -0.10 -0.35 -0.04 2.34 2.15 2pzbB1 SER 126 H 0.09 0.14 0.11 -0.55 8.46 8.25 2pzbB1 SER 126 HA 0.08 0.11 0.72 -0.75 4.49 4.65 2pzbB1 SER 126 HB2 0.08 -0.01 0.06 -0.04 3.95 4.03 2pzbB1 SER 126 HB3 0.05 0.07 -0.02 -0.04 3.93 3.99 2pzbB1 LEU 127 H 0.02 0.12 0.15 -0.55 8.37 8.11 2pzbB1 LEU 127 HA -0.12 0.07 0.50 -0.75 4.35 4.05 2pzbB1 LEU 127 HB2 -0.06 -0.02 0.15 -0.04 1.64 1.66 2pzbB1 LEU 127 HB3 -0.12 0.00 -0.05 -0.04 1.64 1.43 2pzbB1 LEU 127 HG -0.32 0.07 0.01 -0.04 1.64 1.35 2pzbB1 LEU 127 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2pzbB1 LEU 127 HD23 -0.57 0.00 -0.07 -0.04 0.89 0.21 2pzbB1 THR 128 H -0.09 0.10 0.16 -0.55 8.28 7.90 2pzbB1 THR 128 HA -0.03 0.20 0.44 -0.75 4.39 4.24 2pzbB1 THR 128 HB -0.10 -0.03 0.15 -0.04 4.32 4.30 2pzbB1 THR 128 HG23 -0.54 0.08 0.07 -0.04 1.22 0.78 2pzbB1 ASP 129 H 0.05 0.23 0.16 -0.55 8.40 8.30 2pzbB1 ASP 129 HA -0.03 0.12 0.39 -0.75 4.63 4.36 2pzbB1 ASP 129 HB2 0.11 0.00 0.14 -0.04 2.71 2.92 2pzbB1 ASP 129 HB3 0.05 0.03 0.03 -0.04 2.70 2.76 2pzbB1 PHE 130 H 0.17 0.15 -0.09 -0.55 8.34 8.02 2pzbB1 PHE 130 HA 0.03 0.10 0.39 -0.75 4.62 4.39 2pzbB1 PHE 130 HB2 -0.16 0.06 0.08 -0.04 3.15 3.08 2pzbB1 PHE 130 HB3 -0.06 -0.00 0.02 -0.04 3.06 2.98 2pzbB1 PHE 130 HD2 -0.26 -0.01 -0.14 -0.04 7.28 6.83 2pzbB1 PHE 130 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 2pzbB1 PHE 130 HZ -0.01 0.05 -0.14 -0.04 7.32 7.18 2pzbB1 ASN 131 H 0.06 0.10 -0.24 -0.55 8.53 7.90 2pzbB1 ASN 131 HA -0.06 0.09 0.48 -0.75 4.76 4.52 2pzbB1 ASN 131 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.82 2pzbB1 ASN 131 HB3 -0.09 0.05 0.03 -0.04 2.79 2.73 2pzbB1 ASN 131 HD21 0.05 0.11 0.01 -0.04 7.03 7.16 2pzbB1 ASN 131 HD22 -0.03 -0.05 0.06 -0.04 7.74 7.68 2pzbB1 LYS 132 H -0.16 0.56 -0.27 -0.55 8.42 8.01 2pzbB1 LYS 132 HA -0.19 0.03 0.45 -0.75 4.32 3.86 2pzbB1 LYS 132 HB2 -0.12 0.12 0.00 -0.04 1.87 1.82 2pzbB1 LYS 132 HB3 -0.18 0.10 0.04 -0.04 1.79 1.71 2pzbB1 LYS 132 HG2 -0.27 -0.07 -0.04 -0.04 1.46 1.03 2pzbB1 LYS 132 HG3 -0.14 -0.03 0.05 -0.04 1.46 1.30 2pzbB1 LYS 132 HD2 -0.06 0.06 -0.04 -0.04 1.69 1.60 2pzbB1 LYS 132 HD3 -0.12 0.01 -0.05 -0.04 1.68 1.49 2pzbB1 LYS 132 HE2 -0.38 -0.06 -0.05 -0.04 2.99 2.46 2pzbB1 LYS 132 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2pzbB1 GLY 133 H -0.49 0.42 -0.38 -0.55 8.43 7.43 2pzbB1 GLY 133 HA2 -0.73 0.00 0.45 -0.51 4.01 3.22 2pzbB1 GLY 133 HA3 -1.73 0.11 0.33 -0.51 4.01 2.21 2pzbB1 ASN 134 H -0.56 0.40 -0.19 -0.55 8.53 7.64 2pzbB1 ASN 134 HA -0.23 -0.09 0.57 -0.75 4.76 4.26 2pzbB1 ASN 134 HB2 -0.19 0.17 0.18 -0.04 2.88 3.00 2pzbB1 ASN 134 HB3 -0.11 -0.01 0.02 -0.04 2.79 2.64 2pzbB1 ASN 134 HD21 0.08 0.06 -0.01 -0.04 7.03 7.12 2pzbB1 ASN 134 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2pzbB1 VAL 135 H -0.28 0.45 -0.17 -0.55 8.24 7.69 2pzbB1 VAL 135 HA -0.26 0.04 0.43 -0.75 4.13 3.59 2pzbB1 VAL 135 HB -0.20 0.09 0.21 -0.04 2.12 2.18 2pzbB1 VAL 135 HG13 -0.24 -0.01 -0.10 -0.04 0.97 0.57 2pzbB1 VAL 135 HG23 -0.19 0.05 0.03 -0.04 0.95 0.80 2pzbB1 LYS 136 H -0.29 0.65 -0.13 -0.55 8.42 8.09 2pzbB1 LYS 136 HA -0.17 -0.00 0.45 -0.75 4.32 3.85 2pzbB1 LYS 136 HB2 -0.30 0.13 0.17 -0.04 1.87 1.83 2pzbB1 LYS 136 HB3 -0.18 -0.04 0.02 -0.04 1.79 1.54 2pzbB1 LYS 136 HG2 -0.38 -0.09 0.03 -0.04 1.46 0.98 2pzbB1 LYS 136 HG3 -0.38 0.24 0.08 -0.04 1.46 1.36 2pzbB1 LYS 136 HD2 -0.36 -0.03 0.01 -0.04 1.69 1.26 2pzbB1 LYS 136 HD3 -1.25 -0.05 -0.01 -0.04 1.68 0.33 2pzbB1 LYS 136 HE2 -0.30 -0.01 -0.02 -0.04 2.99 2.62 2pzbB1 LYS 136 HE3 -0.39 0.02 -0.12 -0.04 2.99 2.46 2pzbB1 ALA 137 H -0.21 0.48 -0.18 -0.55 8.40 7.95 2pzbB1 ALA 137 HA -0.05 0.03 0.40 -0.75 4.34 3.97 2pzbB1 ALA 137 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2pzbB1 ARG 138 H -0.12 0.65 -0.13 -0.55 8.46 8.30 2pzbB1 ARG 138 HA -0.04 -0.02 0.55 -0.75 4.34 4.07 2pzbB1 ARG 138 HB2 -0.15 0.14 0.19 -0.04 1.90 2.04 2pzbB1 ARG 138 HB3 -0.10 -0.01 0.02 -0.04 1.80 1.67 2pzbB1 ARG 138 HG2 -0.05 -0.14 0.07 -0.04 1.67 1.52 2pzbB1 ARG 138 HG3 -0.09 0.12 0.09 -0.04 1.67 1.76 2pzbB1 ARG 138 HD2 -0.12 0.03 -0.03 -0.04 3.22 3.06 2pzbB1 ARG 138 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.11 2pzbB1 ILE 139 H -0.11 0.61 -0.10 -0.55 8.25 8.10 2pzbB1 ILE 139 HA -0.05 0.03 0.46 -0.75 4.18 3.86 2pzbB1 ILE 139 HB -0.06 0.09 0.17 -0.04 1.89 2.05 2pzbB1 ILE 139 HG12 -0.16 0.31 0.10 -0.04 1.49 1.70 2pzbB1 ILE 139 HG13 -0.07 -0.09 -0.06 -0.04 1.21 0.95 2pzbB1 ILE 139 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.84 2pzbB1 ILE 139 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.70 2pzbB1 ARG 140 H -0.04 0.51 -0.25 -0.55 8.46 8.12 2pzbB1 ARG 140 HA -0.04 0.02 0.46 -0.75 4.34 4.03 2pzbB1 ARG 140 HB2 -0.02 0.16 0.19 -0.04 1.90 2.19 2pzbB1 ARG 140 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.71 2pzbB1 ARG 140 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 2pzbB1 ARG 140 HG3 -0.02 0.26 0.07 -0.04 1.67 1.93 2pzbB1 ARG 140 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2pzbB1 ARG 140 HD3 0.01 -0.07 0.02 -0.04 3.22 3.13 2pzbB1 MET 141 H -0.01 0.35 -0.27 -0.55 8.47 7.99 2pzbB1 MET 141 HA 0.04 0.01 0.52 -0.75 4.52 4.34 2pzbB1 MET 141 HB2 0.04 0.13 0.19 -0.04 2.15 2.46 2pzbB1 MET 141 HB3 0.19 -0.00 0.05 -0.04 2.03 2.22 2pzbB1 MET 141 HG2 0.02 0.21 0.11 -0.04 2.63 2.93 2pzbB1 MET 141 HG3 0.07 -0.08 0.05 -0.04 2.56 2.55 2pzbB1 MET 141 HE3 0.08 0.03 0.04 -0.04 2.10 2.21 2pzbB1 VAL 142 H -0.00 0.47 -0.11 -0.55 8.24 8.05 2pzbB1 VAL 142 HA 0.05 0.04 0.40 -0.75 4.13 3.86 2pzbB1 VAL 142 HB -0.02 0.11 0.18 -0.04 2.12 2.35 2pzbB1 VAL 142 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2pzbB1 VAL 142 HG23 -0.03 0.06 0.02 -0.04 0.95 0.96 2pzbB1 THR 143 H -0.09 0.50 -0.24 -0.55 8.28 7.90 2pzbB1 THR 143 HA -0.25 0.03 0.35 -0.75 4.39 3.76 2pzbB1 THR 143 HB -0.26 0.12 0.10 -0.04 4.32 4.24 2pzbB1 THR 143 HG23 -1.13 -0.01 -0.10 -0.04 1.22 -0.06 2pzbB1 GLN 144 H -0.09 0.45 -0.15 -0.55 8.47 8.13 2pzbB1 GLN 144 HA -0.12 0.02 0.34 -0.75 4.36 3.84 2pzbB1 GLN 144 HB2 -0.11 0.08 0.14 -0.04 2.15 2.23 2pzbB1 GLN 144 HB3 -0.16 -0.03 -0.04 -0.04 2.02 1.76 2pzbB1 GLN 144 HG2 -0.08 -0.06 -0.09 -0.04 2.40 2.13 2pzbB1 GLN 144 HG3 -0.09 0.17 0.07 -0.04 2.39 2.50 2pzbB1 GLN 144 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 2pzbB1 GLN 144 HE22 -0.03 0.21 -0.15 -0.04 7.69 7.68 2pzbB1 TYR 145 H 0.09 0.63 -0.16 -0.55 8.29 8.30 2pzbB1 TYR 145 HA -0.00 0.02 0.48 -0.75 4.56 4.30 2pzbB1 TYR 145 HB2 -0.02 0.15 0.13 -0.04 3.06 3.28 2pzbB1 TYR 145 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.90 2pzbB1 TYR 145 HD2 0.00 0.10 0.01 -0.04 7.15 7.22 2pzbB1 TYR 145 HE2 0.03 0.05 -0.07 -0.04 6.85 6.81 2pzbB1 ALA 146 H 0.02 0.50 -0.26 -0.55 8.40 8.12 2pzbB1 ALA 146 HA 0.04 0.04 0.49 -0.75 4.34 4.16 2pzbB1 ALA 146 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2pzbB1 ILE 147 H -0.06 0.58 -0.09 -0.55 8.25 8.13 2pzbB1 ILE 147 HA -0.02 0.03 0.35 -0.75 4.18 3.79 2pzbB1 ILE 147 HB -0.08 0.07 0.10 -0.04 1.89 1.94 2pzbB1 ILE 147 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.34 2pzbB1 ILE 147 HG13 -0.13 0.14 0.04 -0.04 1.21 1.21 2pzbB1 ILE 147 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2pzbB1 ILE 147 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.55 2pzbB1 GLY 148 H -0.04 0.67 -0.13 -0.55 8.43 8.38 2pzbB1 GLY 148 HA2 -0.02 -0.07 0.26 -0.51 4.01 3.67 2pzbB1 GLY 148 HA3 -0.04 0.09 0.21 -0.51 4.01 3.76 2pzbB1 GLY 149 H 0.05 0.61 -0.23 -0.55 8.43 8.32 2pzbB1 GLY 149 HA2 0.04 0.03 0.43 -0.51 4.01 4.01 2pzbB1 GLY 149 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 2pzbB1 GLN 150 H 0.02 0.50 -0.23 -0.55 8.47 8.21 2pzbB1 GLN 150 HA 0.01 0.05 0.50 -0.75 4.36 4.17 2pzbB1 GLN 150 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 2pzbB1 GLN 150 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 2pzbB1 GLN 150 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 2pzbB1 GLN 150 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.26 2pzbB1 GLN 150 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2pzbB1 GLN 150 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 2pzbB1 LYS 151 H 0.00 0.29 -0.37 -0.55 8.42 7.79 2pzbB1 LYS 151 HA -0.00 0.19 0.88 -0.75 4.32 4.64 2pzbB1 LYS 151 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.74 2pzbB1 LYS 151 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 2pzbB1 LYS 151 HG2 -0.00 0.08 -0.15 -0.04 1.46 1.35 2pzbB1 LYS 151 HG3 -0.01 -0.10 -0.11 -0.04 1.46 1.19 2pzbB1 LYS 151 HD2 -0.00 0.21 -0.24 -0.04 1.69 1.62 2pzbB1 LYS 151 HD3 0.00 -0.07 -0.13 -0.04 1.68 1.43 2pzbB1 LYS 151 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2pzbB1 LYS 151 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2pzbB1 GLY 152 H 0.00 0.29 -0.13 -0.55 8.43 8.04 2pzbB1 GLY 152 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2pzbB1 GLY 152 HA3 -0.02 0.05 0.48 -0.51 4.01 4.02 2pzbB1 LEU 153 H -0.01 0.41 -0.02 -0.55 8.37 8.20 2pzbB1 LEU 153 HA -0.07 0.14 0.76 -0.75 4.35 4.43 2pzbB1 LEU 153 HB2 -0.00 -0.10 -0.26 -0.04 1.64 1.23 2pzbB1 LEU 153 HB3 0.00 -0.07 -0.46 -0.04 1.64 1.07 2pzbB1 LEU 153 HG -0.02 -0.00 -0.47 -0.04 1.64 1.10 2pzbB1 LEU 153 HD13 -0.00 0.03 -0.28 -0.04 0.93 0.64 2pzbB1 LEU 153 HD23 -0.05 -0.01 -0.45 -0.04 0.89 0.34 2pzbB1 LEU 154 H -0.03 0.66 0.33 -0.55 8.37 8.78 2pzbB1 LEU 154 HA 0.06 0.12 0.73 -0.75 4.35 4.51 2pzbB1 LEU 154 HB2 0.29 0.00 0.13 -0.04 1.64 2.02 2pzbB1 LEU 154 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.72 2pzbB1 LEU 154 HG -0.01 0.04 0.07 -0.04 1.64 1.69 2pzbB1 LEU 154 HD13 0.30 0.01 -0.11 -0.04 0.93 1.09 2pzbB1 LEU 154 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 2pzbB1 VAL 155 H -0.05 0.15 0.18 -0.55 8.24 7.98 2pzbB1 VAL 155 HA -0.06 0.23 0.81 -0.75 4.13 4.35 2pzbB1 VAL 155 HB -0.46 -0.12 0.19 -0.04 2.12 1.68 2pzbB1 VAL 155 HG13 -0.23 0.00 -0.14 -0.04 0.97 0.56 2pzbB1 VAL 155 HG23 -0.78 0.03 -0.14 -0.04 0.95 0.02 2pzbB1 ILE 156 H 0.04 0.56 0.41 -0.55 8.25 8.70 2pzbB1 ILE 156 HA -0.01 0.12 0.73 -0.75 4.18 4.27 2pzbB1 ILE 156 HB 0.02 -0.01 0.15 -0.04 1.89 2.02 2pzbB1 ILE 156 HG12 -0.20 0.02 -0.03 -0.04 1.49 1.24 2pzbB1 ILE 156 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 2pzbB1 ILE 156 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2pzbB1 ILE 156 HD13 -0.50 0.00 -0.07 -0.04 0.88 0.27 2pzbB1 GLY 157 H 0.01 0.80 0.44 -0.55 8.43 9.14 2pzbB1 GLY 157 HA2 0.01 0.13 0.94 -0.51 4.01 4.58 2pzbB1 GLY 157 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 2pzbB1 THR 158 H 0.00 0.07 0.14 -0.55 8.28 7.95 2pzbB1 THR 158 HA 0.01 0.26 0.89 -0.75 4.39 4.79 2pzbB1 THR 158 HB 0.02 -0.09 0.06 -0.04 4.32 4.27 2pzbB1 THR 158 HG23 0.01 0.01 -0.31 -0.04 1.22 0.89 2pzbB1 ASP 159 H -0.03 0.05 0.01 -0.55 8.40 7.88 2pzbB1 ASP 159 HA -0.03 0.09 0.61 -0.75 4.63 4.55 2pzbB1 ASP 159 HB2 -0.12 -0.05 0.09 -0.04 2.71 2.58 2pzbB1 ASP 159 HB3 -0.47 0.19 0.02 -0.04 2.70 2.39 2pzbB1 HIS 160 H -0.10 0.10 0.09 -0.55 8.41 7.95 2pzbB1 HIS 160 HA 0.12 -0.02 0.27 -0.75 4.63 4.25 2pzbB1 HIS 160 HB2 0.07 0.22 -0.00 -0.04 3.26 3.51 2pzbB1 HIS 160 HB3 0.10 0.02 0.14 -0.04 3.20 3.42 2pzbB1 HIS 160 HD2 0.07 0.06 -0.15 -0.04 6.97 6.90 2pzbB1 HIS 160 HE1 0.10 0.04 -0.09 -0.04 7.75 7.75 2pzbB1 ALA 161 H 0.11 -0.03 -0.19 -0.55 8.40 7.75 2pzbB1 ALA 161 HA 0.09 0.22 0.35 -0.75 4.34 4.25 2pzbB1 ALA 161 HB3 0.10 0.01 0.06 -0.04 1.41 1.53 2pzbB1 ALA 162 H 0.08 0.30 0.13 -0.55 8.40 8.36 2pzbB1 ALA 162 HA 0.09 0.17 0.33 -0.75 4.34 4.18 2pzbB1 ALA 162 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 2pzbB1 GLU 163 H 0.13 0.03 -0.22 -0.55 8.60 7.99 2pzbB1 GLU 163 HA 0.12 0.12 0.32 -0.75 4.29 4.09 2pzbB1 GLU 163 HB2 0.21 -0.01 -0.02 -0.04 2.09 2.23 2pzbB1 GLU 163 HB3 0.27 0.06 -0.12 -0.04 1.99 2.16 2pzbB1 GLU 163 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.26 2pzbB1 GLU 163 HG3 0.08 0.07 -0.07 -0.04 2.34 2.37 2pzbB1 ALA 164 H 0.16 0.08 -0.38 -0.55 8.40 7.72 2pzbB1 ALA 164 HA 0.11 0.31 0.45 -0.75 4.34 4.46 2pzbB1 ALA 164 HB3 0.17 0.01 0.02 -0.04 1.41 1.56 2pzbB1 VAL 165 H 0.17 0.60 -0.15 -0.55 8.24 8.31 2pzbB1 VAL 165 HA 0.29 -0.15 0.35 -0.75 4.13 3.86 2pzbB1 VAL 165 HB 0.10 0.13 -0.01 -0.04 2.12 2.30 2pzbB1 VAL 165 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 2pzbB1 VAL 165 HG23 0.18 0.01 -0.09 -0.04 0.95 1.00 2pzbB1 THR 166 H 0.15 0.13 -0.77 -0.55 8.28 7.24 2pzbB1 THR 166 HA 0.28 0.13 0.53 -0.75 4.39 4.58 2pzbB1 THR 166 HB 0.22 0.05 0.02 -0.04 4.32 4.57 2pzbB1 THR 166 HG23 0.20 -0.02 -0.05 -0.04 1.22 1.31 2pzbB1 GLY 167 H 0.01 0.18 -0.32 -0.55 8.43 7.76 2pzbB1 GLY 167 HA2 -1.38 0.01 0.16 -0.51 4.01 2.30 2pzbB1 GLY 167 HA3 -1.12 0.21 0.81 -0.51 4.01 3.40 2pzbB1 PHE 168 H -0.01 0.48 0.18 -0.55 8.34 8.45 2pzbB1 PHE 168 HA -0.54 0.20 0.95 -0.75 4.62 4.47 2pzbB1 PHE 168 HB2 -0.29 -0.04 -0.09 -0.04 3.15 2.70 2pzbB1 PHE 168 HB3 -1.19 -0.05 -0.01 -0.04 3.06 1.77 2pzbB1 PHE 168 HD2 -0.36 0.01 -0.16 -0.04 7.28 6.73 2pzbB1 PHE 168 HE2 -0.21 0.07 -0.10 -0.04 7.38 7.11 2pzbB1 PHE 168 HZ -0.19 0.04 -0.19 -0.04 7.32 6.94 2pzbB1 PHE 169 H -0.65 0.18 0.09 -0.55 8.34 7.41 2pzbB1 PHE 169 HA -0.00 0.06 0.31 -0.75 4.62 4.24 2pzbB1 PHE 169 HB2 0.01 0.04 -0.04 -0.04 3.15 3.12 2pzbB1 PHE 169 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 2pzbB1 PHE 169 HD2 -0.16 0.04 -0.18 -0.04 7.28 6.94 2pzbB1 PHE 169 HE2 -0.33 0.01 -0.08 -0.04 7.38 6.94 2pzbB1 PHE 169 HZ -0.33 0.05 -0.14 -0.04 7.32 6.86 2pzbB1 THR 170 H -0.03 0.07 -0.14 -0.55 8.28 7.63 2pzbB1 THR 170 HA 0.08 0.02 0.37 -0.75 4.39 4.11 2pzbB1 THR 170 HB 0.04 -0.02 -0.07 -0.04 4.32 4.23 2pzbB1 THR 170 HG23 0.12 0.06 -0.15 -0.04 1.22 1.20 2pzbB1 LYS 171 H 0.04 0.09 0.13 -0.55 8.42 8.13 2pzbB1 LYS 171 HA -0.10 0.17 0.87 -0.75 4.32 4.51 2pzbB1 LYS 171 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 2pzbB1 LYS 171 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 2pzbB1 LYS 171 HG2 0.04 0.02 -0.05 -0.04 1.46 1.42 2pzbB1 LYS 171 HG3 0.06 0.05 -0.05 -0.04 1.46 1.47 2pzbB1 LYS 171 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 2pzbB1 LYS 171 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2pzbB1 LYS 171 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 2pzbB1 LYS 171 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2pzbB1 PHE 172 H -0.03 0.05 0.13 -0.55 8.34 7.94 2pzbB1 PHE 172 HA -0.14 0.12 0.48 -0.75 4.62 4.33 2pzbB1 PHE 172 HB2 -0.10 -0.05 0.08 -0.04 3.15 3.05 2pzbB1 PHE 172 HB3 -0.16 0.03 -0.07 -0.04 3.06 2.83 2pzbB1 PHE 172 HD2 -0.31 -0.00 -0.00 -0.04 7.28 6.92 2pzbB1 PHE 172 HE2 -1.06 0.02 0.02 -0.04 7.38 6.31 2pzbB1 PHE 172 HZ -0.26 -0.02 -0.00 -0.04 7.32 6.99 2pzbB1 GLY 173 H 0.09 0.08 0.15 -0.55 8.43 8.20 2pzbB1 GLY 173 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2pzbB1 GLY 173 HA3 0.02 0.10 0.60 -0.51 4.01 4.22 2pzbB1 ASP 174 H 0.01 0.12 0.13 -0.55 8.40 8.12 2pzbB1 ASP 174 HA 0.05 0.27 0.78 -0.75 4.63 4.98 2pzbB1 ASP 174 HB2 0.05 0.07 0.13 -0.04 2.71 2.92 2pzbB1 ASP 174 HB3 0.02 0.04 0.04 -0.04 2.70 2.77 2pzbB1 GLY 175 H -0.00 0.06 -0.13 -0.55 8.43 7.80 2pzbB1 GLY 175 HA2 -0.10 -0.06 0.23 -0.51 4.01 3.57 2pzbB1 GLY 175 HA3 -0.32 0.07 0.28 -0.51 4.01 3.53 2pzbB1 GLY 176 H 0.07 -0.07 -0.47 -0.55 8.43 7.42 2pzbB1 GLY 176 HA2 0.16 0.12 0.41 -0.51 4.01 4.20 2pzbB1 GLY 176 HA3 0.11 0.02 0.22 -0.51 4.01 3.86 2pzbB1 ALA 177 H 0.16 0.38 0.22 -0.55 8.40 8.61 2pzbB1 ALA 177 HA 0.20 0.07 0.44 -0.75 4.34 4.29 2pzbB1 ALA 177 HB3 0.06 0.03 -0.17 -0.04 1.41 1.29 2pzbB1 ASP 178 H 0.06 0.55 0.30 -0.55 8.40 8.75 2pzbB1 ASP 178 HA 0.15 0.15 0.74 -0.75 4.63 4.91 2pzbB1 ASP 178 HB2 0.08 0.06 0.17 -0.04 2.71 2.99 2pzbB1 ASP 178 HB3 0.18 0.05 0.10 -0.04 2.70 2.99 2pzbB1 LEU 179 H 0.00 0.22 0.17 -0.55 8.37 8.22 2pzbB1 LEU 179 HA -0.16 0.17 0.73 -0.75 4.35 4.33 2pzbB1 LEU 179 HB2 -0.30 0.04 -0.39 -0.04 1.64 0.95 2pzbB1 LEU 179 HB3 -0.11 -0.07 -0.04 -0.04 1.64 1.38 2pzbB1 LEU 179 HG -0.05 -0.05 -0.16 -0.04 1.64 1.34 2pzbB1 LEU 179 HD13 -1.44 0.02 0.02 -0.04 0.93 -0.51 2pzbB1 LEU 179 HD23 -0.31 0.01 -0.08 -0.04 0.89 0.47 2pzbB1 LEU 180 H 0.10 0.26 0.03 -0.55 8.37 8.21 2pzbB1 LEU 180 HA 0.03 0.26 0.98 -0.75 4.35 4.86 2pzbB1 LEU 180 HB2 0.02 0.04 0.17 -0.04 1.64 1.83 2pzbB1 LEU 180 HB3 0.03 -0.02 0.03 -0.04 1.64 1.65 2pzbB1 LEU 180 HG 0.08 -0.05 -0.34 -0.04 1.64 1.30 2pzbB1 LEU 180 HD13 0.17 0.03 -0.08 -0.04 0.93 1.01 2pzbB1 LEU 180 HD23 0.09 0.06 -0.19 -0.04 0.89 0.81 2pzbB1 PRO 181 HA -0.05 0.15 0.46 -0.51 4.44 4.49 2pzbB1 PRO 181 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 2pzbB1 PRO 181 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 2pzbB1 PRO 181 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.95 2pzbB1 PRO 181 HG3 -0.10 0.05 0.02 -0.04 2.03 1.95 2pzbB1 PRO 181 HD2 -0.00 0.30 0.25 -0.04 3.68 4.18 2pzbB1 PRO 181 HD3 0.00 0.09 -0.13 -0.04 3.65 3.58 2pzbB1 LEU 182 H -0.03 0.10 -0.35 -0.55 8.37 7.54 2pzbB1 LEU 182 HA -0.06 0.25 0.79 -0.75 4.35 4.57 2pzbB1 LEU 182 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 2pzbB1 LEU 182 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.62 2pzbB1 LEU 182 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 2pzbB1 LEU 182 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2pzbB1 LEU 182 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.62 2pzbB1 THR 183 H -0.12 0.31 -0.26 -0.55 8.28 7.66 2pzbB1 THR 183 HA -0.02 -0.04 0.36 -0.75 4.39 3.94 2pzbB1 THR 183 HB -0.23 0.03 0.08 -0.04 4.32 4.16 2pzbB1 THR 183 HG23 -0.10 0.02 -0.09 -0.04 1.22 1.00 2pzbB1 GLY 184 H 0.02 0.04 0.19 -0.55 8.43 8.13 2pzbB1 GLY 184 HA2 0.05 0.27 0.26 -0.51 4.01 4.08 2pzbB1 GLY 184 HA3 0.01 0.24 0.61 -0.51 4.01 4.35 2pzbB1 LEU 185 H -0.01 0.54 -0.24 -0.55 8.37 8.11 2pzbB1 LEU 185 HA -0.01 0.09 0.70 -0.75 4.35 4.37 2pzbB1 LEU 185 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 2pzbB1 LEU 185 HB3 -0.02 -0.08 -0.06 -0.04 1.64 1.43 2pzbB1 LEU 185 HG -0.04 0.17 -0.13 -0.04 1.64 1.60 2pzbB1 LEU 185 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 2pzbB1 LEU 185 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 2pzbB1 THR 186 H -0.00 0.12 0.17 -0.55 8.28 8.02 2pzbB1 THR 186 HA 0.04 0.12 0.63 -0.75 4.39 4.43 2pzbB1 THR 186 HB 0.04 -0.11 0.14 -0.04 4.32 4.35 2pzbB1 THR 186 HG23 0.02 0.10 -0.05 -0.04 1.22 1.25 2pzbB1 LYS 187 H 0.06 0.17 0.13 -0.55 8.42 8.23 2pzbB1 LYS 187 HA -0.04 0.13 0.38 -0.75 4.32 4.03 2pzbB1 LYS 187 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 2pzbB1 LYS 187 HB3 -0.25 0.06 -0.05 -0.04 1.79 1.52 2pzbB1 LYS 187 HG2 0.05 -0.01 0.05 -0.04 1.46 1.50 2pzbB1 LYS 187 HG3 -0.28 0.03 0.02 -0.04 1.46 1.19 2pzbB1 LYS 187 HD2 -0.27 0.02 0.01 -0.04 1.69 1.41 2pzbB1 LYS 187 HD3 -0.09 0.01 0.03 -0.04 1.68 1.59 2pzbB1 LYS 187 HE2 0.00 0.04 0.01 -0.04 2.99 2.99 2pzbB1 LYS 187 HE3 -0.14 0.05 0.01 -0.04 2.99 2.86 2pzbB1 ARG 188 H -0.01 0.08 -0.18 -0.55 8.46 7.79 2pzbB1 ARG 188 HA -0.06 0.12 0.39 -0.75 4.34 4.04 2pzbB1 ARG 188 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.85 2pzbB1 ARG 188 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 2pzbB1 ARG 188 HG2 -0.03 0.06 -0.13 -0.04 1.67 1.53 2pzbB1 ARG 188 HG3 -0.04 0.00 0.03 -0.04 1.67 1.62 2pzbB1 ARG 188 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.18 2pzbB1 ARG 188 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.05 2pzbB1 GLN 189 H -0.03 0.05 -0.22 -0.55 8.47 7.73 2pzbB1 GLN 189 HA -0.05 0.09 0.41 -0.75 4.36 4.05 2pzbB1 GLN 189 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 2pzbB1 GLN 189 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 2pzbB1 GLN 189 HG2 -0.03 0.07 0.01 -0.04 2.40 2.41 2pzbB1 GLN 189 HG3 -0.02 -0.14 0.06 -0.04 2.39 2.25 2pzbB1 GLN 189 HE21 -0.02 0.37 0.02 -0.04 6.97 7.31 2pzbB1 GLN 189 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 2pzbB1 GLY 190 H -0.05 0.37 -0.45 -0.55 8.43 7.75 2pzbB1 GLY 190 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2pzbB1 GLY 190 HA3 -0.05 0.05 0.23 -0.51 4.01 3.74 2pzbB1 ARG 191 H -0.09 0.37 -0.21 -0.55 8.46 7.97 2pzbB1 ARG 191 HA -0.22 0.02 0.42 -0.75 4.34 3.80 2pzbB1 ARG 191 HB2 -0.11 0.22 0.21 -0.04 1.90 2.19 2pzbB1 ARG 191 HB3 -0.21 -0.01 0.00 -0.04 1.80 1.54 2pzbB1 ARG 191 HG2 0.03 0.03 0.13 -0.04 1.67 1.81 2pzbB1 ARG 191 HG3 -0.07 -0.01 0.07 -0.04 1.67 1.63 2pzbB1 ARG 191 HD2 -0.03 -0.10 0.04 -0.04 3.22 3.09 2pzbB1 ARG 191 HD3 0.06 0.03 0.08 -0.04 3.22 3.35 2pzbB1 ALA 192 H -0.13 0.32 -0.26 -0.55 8.40 7.79 2pzbB1 ALA 192 HA -0.17 0.02 0.40 -0.75 4.34 3.84 2pzbB1 ALA 192 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 2pzbB1 LEU 193 H -0.10 0.47 -0.14 -0.55 8.37 8.05 2pzbB1 LEU 193 HA -0.06 -0.01 0.42 -0.75 4.35 3.96 2pzbB1 LEU 193 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 2pzbB1 LEU 193 HB3 -0.03 0.00 -0.00 -0.04 1.64 1.57 2pzbB1 LEU 193 HG -0.05 0.12 -0.01 -0.04 1.64 1.66 2pzbB1 LEU 193 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2pzbB1 LEU 193 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.79 2pzbB1 LEU 194 H -0.16 0.47 -0.21 -0.55 8.37 7.92 2pzbB1 LEU 194 HA -0.04 0.05 0.37 -0.75 4.35 3.98 2pzbB1 LEU 194 HB2 -0.36 0.13 0.14 -0.04 1.64 1.51 2pzbB1 LEU 194 HB3 -0.14 -0.05 -0.12 -0.04 1.64 1.28 2pzbB1 LEU 194 HG -0.05 0.08 0.01 -0.04 1.64 1.63 2pzbB1 LEU 194 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2pzbB1 LEU 194 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 2pzbB1 GLN 195 H -0.42 0.56 -0.13 -0.55 8.47 7.93 2pzbB1 GLN 195 HA -0.12 0.06 0.40 -0.75 4.36 3.95 2pzbB1 GLN 195 HB2 -0.49 -0.00 0.08 -0.04 2.15 1.69 2pzbB1 GLN 195 HB3 -0.21 0.08 0.13 -0.04 2.02 1.98 2pzbB1 GLN 195 HG2 -0.04 0.02 -0.18 -0.04 2.40 2.16 2pzbB1 GLN 195 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 2pzbB1 GLN 195 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2pzbB1 GLN 195 HE22 0.09 0.00 -0.01 -0.04 7.69 7.73 2pzbB1 GLU 196 H -0.10 0.48 -0.21 -0.55 8.60 8.23 2pzbB1 GLU 196 HA -0.02 0.02 0.43 -0.75 4.29 3.96 2pzbB1 GLU 196 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.07 2pzbB1 GLU 196 HB3 -0.03 0.15 0.12 -0.04 1.99 2.19 2pzbB1 GLU 196 HG2 -0.01 -0.20 -0.19 -0.04 2.34 1.90 2pzbB1 GLU 196 HG3 -0.00 0.08 -0.20 -0.04 2.34 2.18 2pzbB1 LEU 197 H 0.01 0.35 -0.36 -0.55 8.37 7.82 2pzbB1 LEU 197 HA 0.08 0.07 0.53 -0.75 4.35 4.28 2pzbB1 LEU 197 HB2 0.21 0.01 0.09 -0.04 1.64 1.91 2pzbB1 LEU 197 HB3 0.31 -0.01 0.07 -0.04 1.64 1.97 2pzbB1 LEU 197 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 2pzbB1 LEU 197 HD13 0.11 -0.05 -0.12 -0.04 0.93 0.83 2pzbB1 LEU 197 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 2pzbB1 GLY 198 H 0.04 0.28 -0.66 -0.55 8.43 7.55 2pzbB1 GLY 198 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 2pzbB1 GLY 198 HA3 0.10 0.05 0.46 -0.51 4.01 4.12 2pzbB1 ALA 199 H -0.05 0.50 -0.05 -0.55 8.40 8.25 2pzbB1 ALA 199 HA -0.46 0.08 0.35 -0.75 4.34 3.56 2pzbB1 ALA 199 HB3 -0.61 -0.03 -0.11 -0.04 1.41 0.62 2pzbB1 ASP 200 H -0.20 0.13 0.10 -0.55 8.40 7.89 2pzbB1 ASP 200 HA -0.08 0.11 0.44 -0.75 4.63 4.35 2pzbB1 ASP 200 HB2 -0.04 0.15 0.12 -0.04 2.71 2.89 2pzbB1 ASP 200 HB3 -0.10 -0.05 0.09 -0.04 2.70 2.59 2pzbB1 GLU 201 H -0.18 0.21 0.16 -0.55 8.60 8.24 2pzbB1 GLU 201 HA -1.22 0.12 0.23 -0.75 4.29 2.67 2pzbB1 GLU 201 HB2 -0.19 -0.02 0.07 -0.04 2.09 1.90 2pzbB1 GLU 201 HB3 -0.30 -0.01 -0.02 -0.04 1.99 1.63 2pzbB1 GLU 201 HG2 -0.08 0.01 0.02 -0.04 2.34 2.24 2pzbB1 GLU 201 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 2pzbB1 ARG 202 H -0.20 0.07 -0.45 -0.55 8.46 7.32 2pzbB1 ARG 202 HA -0.17 0.09 0.39 -0.75 4.34 3.90 2pzbB1 ARG 202 HB2 -0.10 0.00 -0.03 -0.04 1.90 1.73 2pzbB1 ARG 202 HB3 -0.08 0.02 0.03 -0.04 1.80 1.72 2pzbB1 ARG 202 HG2 -0.08 0.03 0.01 -0.04 1.67 1.59 2pzbB1 ARG 202 HG3 -0.10 -0.05 -0.01 -0.04 1.67 1.46 2pzbB1 ARG 202 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2pzbB1 ARG 202 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 2pzbB1 LEU 203 H -0.28 0.79 -0.42 -0.55 8.37 7.92 2pzbB1 LEU 203 HA -0.08 0.14 0.65 -0.75 4.35 4.30 2pzbB1 LEU 203 HB2 -0.16 0.18 -0.05 -0.04 1.64 1.57 2pzbB1 LEU 203 HB3 -0.08 -0.07 0.03 -0.04 1.64 1.48 2pzbB1 LEU 203 HG -0.10 -0.09 -0.13 -0.04 1.64 1.28 2pzbB1 LEU 203 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 2pzbB1 LEU 203 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.71 2pzbB1 TYR 204 H -0.39 0.42 -0.32 -0.55 8.29 7.45 2pzbB1 TYR 204 HA -0.09 0.05 0.53 -0.75 4.56 4.30 2pzbB1 TYR 204 HB2 -0.09 -0.09 0.17 -0.04 3.06 3.01 2pzbB1 TYR 204 HB3 -0.11 0.06 -0.22 -0.04 2.98 2.68 2pzbB1 TYR 204 HD2 -0.12 -0.04 -0.21 -0.04 7.15 6.73 2pzbB1 TYR 204 HE2 -0.09 0.12 -0.23 -0.04 6.85 6.60 2pzbB1 LEU 205 H -0.14 0.32 -0.12 -0.55 8.37 7.89 2pzbB1 LEU 205 HA -0.02 0.15 0.53 -0.75 4.35 4.26 2pzbB1 LEU 205 HB2 -0.18 0.08 -0.01 -0.04 1.64 1.49 2pzbB1 LEU 205 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.54 2pzbB1 LEU 205 HG -0.38 -0.01 -0.44 -0.04 1.64 0.77 2pzbB1 LEU 205 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.69 2pzbB1 LEU 205 HD23 0.11 0.04 0.07 -0.04 0.89 1.07 2pzbB1 ILE 227 HA -0.07 -0.13 0.23 -0.75 4.18 3.45 2pzbB1 ILE 227 HB -0.40 0.02 -0.01 -0.04 1.89 1.46 2pzbB1 ILE 227 HG12 -0.06 0.04 0.01 -0.04 1.49 1.44 2pzbB1 ILE 227 HG13 -0.33 0.04 -0.05 -0.04 1.21 0.84 2pzbB1 ILE 227 HG23 -0.36 -0.00 -0.15 -0.04 0.93 0.38 2pzbB1 ILE 227 HD13 -0.11 -0.01 0.04 -0.04 0.88 0.75 2pzbB1 THR 228 H -0.02 0.02 0.14 -0.55 8.28 7.87 2pzbB1 THR 228 HA 0.17 0.29 0.82 -0.75 4.39 4.91 2pzbB1 THR 228 HB 0.07 -0.05 0.25 -0.04 4.32 4.55 2pzbB1 THR 228 HG23 0.04 0.06 0.02 -0.04 1.22 1.30 2pzbB1 TYR 229 H 0.14 0.24 0.18 -0.55 8.29 8.30 2pzbB1 TYR 229 HA -0.10 0.13 0.38 -0.75 4.56 4.21 2pzbB1 TYR 229 HB2 -0.18 0.03 -0.00 -0.04 3.06 2.87 2pzbB1 TYR 229 HB3 -0.16 -0.01 -0.08 -0.04 2.98 2.69 2pzbB1 TYR 229 HD2 -0.37 -0.05 -0.28 -0.04 7.15 6.41 2pzbB1 TYR 229 HE2 -0.50 0.00 -0.02 -0.04 6.85 6.29 2pzbB1 ASP 230 H 0.07 0.10 -0.13 -0.55 8.40 7.90 2pzbB1 ASP 230 HA 0.03 0.11 0.41 -0.75 4.63 4.42 2pzbB1 ASP 230 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 2pzbB1 ASP 230 HB3 0.01 0.10 -0.05 -0.04 2.70 2.72 2pzbB1 GLN 231 H 0.00 0.04 -0.26 -0.55 8.47 7.71 2pzbB1 GLN 231 HA -0.00 0.14 0.47 -0.75 4.36 4.21 2pzbB1 GLN 231 HB2 -0.07 0.02 0.15 -0.04 2.15 2.21 2pzbB1 GLN 231 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2pzbB1 GLN 231 HG2 -0.01 0.07 0.03 -0.04 2.40 2.45 2pzbB1 GLN 231 HG3 -0.01 -0.10 0.06 -0.04 2.39 2.31 2pzbB1 GLN 231 HE21 -0.01 0.05 0.02 -0.04 6.97 6.98 2pzbB1 GLN 231 HE22 -0.01 0.01 0.03 -0.04 7.69 7.67 2pzbB1 LEU 232 H -0.08 0.54 -0.10 -0.55 8.37 8.19 2pzbB1 LEU 232 HA -0.15 0.08 0.33 -0.75 4.35 3.85 2pzbB1 LEU 232 HB2 -0.32 0.07 -0.01 -0.04 1.64 1.35 2pzbB1 LEU 232 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 2pzbB1 LEU 232 HG -0.05 -0.06 -0.26 -0.04 1.64 1.23 2pzbB1 LEU 232 HD13 -0.33 0.02 -0.03 -0.04 0.93 0.55 2pzbB1 LEU 232 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.63 2pzbB1 ASP 233 H 0.02 0.74 -0.10 -0.55 8.40 8.51 2pzbB1 ASP 233 HA 0.04 0.02 0.44 -0.75 4.63 4.37 2pzbB1 ASP 233 HB2 0.04 0.14 0.11 -0.04 2.71 2.95 2pzbB1 ASP 233 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 2pzbB1 ASP 234 H 0.02 0.33 -0.49 -0.55 8.40 7.71 2pzbB1 ASP 234 HA 0.00 0.04 0.41 -0.75 4.63 4.33 2pzbB1 ASP 234 HB2 0.02 0.13 0.20 -0.04 2.71 3.03 2pzbB1 ASP 234 HB3 0.01 -0.01 -0.11 -0.04 2.70 2.55 2pzbB1 TYR 235 H 0.11 0.47 -0.15 -0.55 8.29 8.17 2pzbB1 TYR 235 HA -0.05 0.13 0.35 -0.75 4.56 4.24 2pzbB1 TYR 235 HB2 -0.07 -0.05 0.03 -0.04 3.06 2.94 2pzbB1 TYR 235 HB3 -0.08 0.11 0.14 -0.04 2.98 3.11 2pzbB1 TYR 235 HD2 -0.07 0.01 -0.22 -0.04 7.15 6.83 2pzbB1 TYR 235 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.67 2pzbB1 LEU 236 H 0.13 0.55 -0.09 -0.55 8.37 8.42 2pzbB1 LEU 236 HA 0.04 0.07 0.35 -0.75 4.35 4.06 2pzbB1 LEU 236 HB2 0.05 -0.06 0.03 -0.04 1.64 1.61 2pzbB1 LEU 236 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 2pzbB1 LEU 236 HG 0.12 0.09 -0.02 -0.04 1.64 1.80 2pzbB1 LEU 236 HD13 0.05 -0.05 -0.22 -0.04 0.93 0.67 2pzbB1 LEU 236 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 2pzbB1 GLU 237 H -0.01 0.31 -0.62 -0.55 8.60 7.73 2pzbB1 GLU 237 HA -0.03 0.16 0.48 -0.75 4.29 4.14 2pzbB1 GLU 237 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2pzbB1 GLU 237 HB3 -0.03 0.01 0.20 -0.04 1.99 2.13 2pzbB1 GLU 237 HG2 -0.02 0.10 0.03 -0.04 2.34 2.41 2pzbB1 GLU 237 HG3 -0.01 -0.12 -0.08 -0.04 2.34 2.10 2pzbB1 GLY 238 H -0.14 0.41 -0.55 -0.55 8.43 7.61 2pzbB1 GLY 238 HA2 -0.18 -0.02 0.23 -0.51 4.01 3.53 2pzbB1 GLY 238 HA3 -0.10 0.04 0.43 -0.51 4.01 3.88 2pzbB1 LYS 239 H -0.07 0.46 -0.16 -0.55 8.42 8.10 2pzbB1 LYS 239 HA -0.05 0.07 0.54 -0.75 4.32 4.12 2pzbB1 LYS 239 HB2 -0.02 -0.07 -0.11 -0.04 1.87 1.63 2pzbB1 LYS 239 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 2pzbB1 LYS 239 HG2 -0.03 0.03 -0.06 -0.04 1.46 1.36 2pzbB1 LYS 239 HG3 -0.03 0.11 -0.05 -0.04 1.46 1.45 2pzbB1 LYS 239 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.56 2pzbB1 LYS 239 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 2pzbB1 LYS 239 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2pzbB1 LYS 239 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2pzbB1 THR 240 H -0.03 0.10 0.13 -0.55 8.28 7.93 2pzbB1 THR 240 HA -0.04 0.07 0.51 -0.75 4.39 4.18 2pzbB1 THR 240 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 2pzbB1 THR 240 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2pzbB1 VAL 241 H 0.00 0.19 0.18 -0.55 8.24 8.06 2pzbB1 VAL 241 HA 0.01 0.22 0.89 -0.75 4.13 4.50 2pzbB1 VAL 241 HB 0.04 -0.06 0.08 -0.04 2.12 2.14 2pzbB1 VAL 241 HG13 0.04 0.07 -0.32 -0.04 0.97 0.73 2pzbB1 VAL 241 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 2pzbB1 PRO 242 HA 0.01 0.10 0.46 -0.51 4.44 4.50 2pzbB1 PRO 242 HB2 0.01 -0.16 0.09 -0.04 2.28 2.17 2pzbB1 PRO 242 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2pzbB1 PRO 242 HG2 0.00 0.06 0.09 -0.04 2.03 2.15 2pzbB1 PRO 242 HG3 0.00 0.11 0.09 -0.04 2.03 2.20 2pzbB1 PRO 242 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2pzbB1 PRO 242 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2pzbB1 ALA 243 H 0.01 0.20 0.21 -0.55 8.40 8.27 2pzbB1 ALA 243 HA 0.03 0.13 0.43 -0.75 4.34 4.17 2pzbB1 ALA 243 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2pzbB1 ASP 244 H 0.01 0.09 -0.14 -0.55 8.40 7.82 2pzbB1 ASP 244 HA 0.01 0.12 0.41 -0.75 4.63 4.42 2pzbB1 ASP 244 HB2 0.00 0.08 0.03 -0.04 2.71 2.77 2pzbB1 ASP 244 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 2pzbB1 VAL 245 H 0.00 0.14 -0.36 -0.55 8.24 7.47 2pzbB1 VAL 245 HA -0.04 0.08 0.45 -0.75 4.13 3.87 2pzbB1 VAL 245 HB 0.01 0.16 0.07 -0.04 2.12 2.33 2pzbB1 VAL 245 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 2pzbB1 VAL 245 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 2pzbB1 ALA 246 H 0.04 0.51 -0.11 -0.55 8.40 8.30 2pzbB1 ALA 246 HA -0.05 0.02 0.38 -0.75 4.34 3.94 2pzbB1 ALA 246 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 2pzbB1 GLU 247 H 0.01 0.53 -0.26 -0.55 8.60 8.33 2pzbB1 GLU 247 HA 0.02 0.01 0.35 -0.75 4.29 3.92 2pzbB1 GLU 247 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 2pzbB1 GLU 247 HB3 0.01 0.11 0.18 -0.04 1.99 2.24 2pzbB1 GLU 247 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.25 2pzbB1 GLU 247 HG3 0.02 0.02 -0.19 -0.04 2.34 2.15 2pzbB1 LYS 248 H -0.02 0.46 -0.16 -0.55 8.42 8.16 2pzbB1 LYS 248 HA 0.03 0.05 0.45 -0.75 4.32 4.10 2pzbB1 LYS 248 HB2 -0.03 0.04 0.16 -0.04 1.87 2.00 2pzbB1 LYS 248 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2pzbB1 LYS 248 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 2pzbB1 LYS 248 HG3 -0.00 0.30 0.16 -0.04 1.46 1.88 2pzbB1 LYS 248 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2pzbB1 LYS 248 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2pzbB1 LYS 248 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 2pzbB1 LYS 248 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2pzbB1 ILE 249 H -0.12 0.48 -0.10 -0.55 8.25 7.96 2pzbB1 ILE 249 HA 0.14 0.05 0.39 -0.75 4.18 4.01 2pzbB1 ILE 249 HB -0.64 0.05 0.14 -0.04 1.89 1.39 2pzbB1 ILE 249 HG12 -0.58 -0.04 -0.02 -0.04 1.49 0.81 2pzbB1 ILE 249 HG13 -0.31 0.15 0.07 -0.04 1.21 1.08 2pzbB1 ILE 249 HG23 -0.55 -0.00 -0.15 -0.04 0.93 0.18 2pzbB1 ILE 249 HD13 -0.45 -0.04 -0.12 -0.04 0.88 0.22 2pzbB1 GLU 250 H -0.10 0.69 -0.06 -0.55 8.60 8.59 2pzbB1 GLU 250 HA 0.06 0.03 0.38 -0.75 4.29 4.00 2pzbB1 GLU 250 HB2 0.04 0.07 0.05 -0.04 2.09 2.22 2pzbB1 GLU 250 HB3 0.08 -0.05 0.04 -0.04 1.99 2.02 2pzbB1 GLU 250 HG2 0.11 -0.06 -0.04 -0.04 2.34 2.30 2pzbB1 GLU 250 HG3 -0.06 0.28 0.15 -0.04 2.34 2.66 2pzbB1 LYS 251 H 0.05 0.34 -0.47 -0.55 8.42 7.79 2pzbB1 LYS 251 HA 0.08 0.01 0.43 -0.75 4.32 4.09 2pzbB1 LYS 251 HB2 0.05 0.09 0.16 -0.04 1.87 2.12 2pzbB1 LYS 251 HB3 0.06 0.14 0.21 -0.04 1.79 2.16 2pzbB1 LYS 251 HG2 0.08 0.01 -0.20 -0.04 1.46 1.31 2pzbB1 LYS 251 HG3 0.06 -0.04 0.04 -0.04 1.46 1.47 2pzbB1 LYS 251 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2pzbB1 LYS 251 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2pzbB1 LYS 251 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2pzbB1 LYS 251 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2pzbB1 ARG 252 H 0.10 0.44 -0.03 -0.55 8.46 8.42 2pzbB1 ARG 252 HA 0.26 0.01 0.50 -0.75 4.34 4.35 2pzbB1 ARG 252 HB2 -0.11 0.08 0.18 -0.04 1.90 2.00 2pzbB1 ARG 252 HB3 -0.37 0.09 0.06 -0.04 1.80 1.53 2pzbB1 ARG 252 HG2 -0.16 -0.04 0.06 -0.04 1.67 1.49 2pzbB1 ARG 252 HG3 -0.18 -0.00 0.06 -0.04 1.67 1.51 2pzbB1 ARG 252 HD2 -1.85 -0.06 -0.07 -0.04 3.22 1.20 2pzbB1 ARG 252 HD3 -1.64 0.10 0.05 -0.04 3.22 1.70 2pzbB1 TYR 253 H 0.26 0.37 -0.16 -0.55 8.29 8.21 2pzbB1 TYR 253 HA 0.23 0.11 0.38 -0.75 4.56 4.52 2pzbB1 TYR 253 HB2 0.05 0.02 0.11 -0.04 3.06 3.20 2pzbB1 TYR 253 HB3 0.07 0.03 0.08 -0.04 2.98 3.12 2pzbB1 TYR 253 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 2pzbB1 TYR 253 HE2 -0.23 -0.02 -0.05 -0.04 6.85 6.51 2pzbB1 THR 254 H 0.19 0.30 -0.47 -0.55 8.28 7.74 2pzbB1 THR 254 HA 0.04 0.12 0.65 -0.75 4.39 4.44 2pzbB1 THR 254 HB 0.07 0.11 0.13 -0.04 4.32 4.60 2pzbB1 THR 254 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 2pzbB1 VAL 255 H 0.11 0.33 -0.14 -0.55 8.24 7.99 2pzbB1 VAL 255 HA -0.17 -0.00 0.40 -0.75 4.13 3.59 2pzbB1 VAL 255 HB 0.27 0.10 0.17 -0.04 2.12 2.62 2pzbB1 VAL 255 HG13 -0.12 -0.04 0.14 -0.04 0.97 0.91 2pzbB1 VAL 255 HG23 0.11 0.11 0.09 -0.04 0.95 1.22 2pzbB1 SER 256 H -0.21 0.44 -1.42 -0.55 8.46 6.72 2pzbB1 SER 256 HA -0.77 0.02 0.20 -0.75 4.49 3.18 2pzbB1 SER 256 HB2 -0.50 -0.09 0.17 -0.04 3.95 3.49 2pzbB1 SER 256 HB3 -0.98 0.17 -0.00 -0.04 3.93 3.07 2pzbB1 MET 266 HA 0.05 -0.01 0.25 -0.75 4.52 4.06 2pzbB1 MET 266 HB2 -0.02 0.10 0.07 -0.04 2.15 2.26 2pzbB1 MET 266 HB3 0.05 -0.05 0.06 -0.04 2.03 2.05 2pzbB1 MET 266 HG2 -0.09 0.08 -0.03 -0.04 2.63 2.55 2pzbB1 MET 266 HG3 0.17 -0.33 -0.21 -0.04 2.56 2.15 2pzbB1 MET 266 HE3 -0.35 0.03 0.01 -0.04 2.10 1.74 2pzbB1 PHE 267 H 0.49 0.18 0.06 -0.55 8.34 8.52 2pzbB1 PHE 267 HA -0.02 0.08 0.53 -0.75 4.62 4.46 2pzbB1 PHE 267 HB2 0.18 -0.10 0.20 -0.04 3.15 3.38 2pzbB1 PHE 267 HB3 0.23 0.12 0.00 -0.04 3.06 3.37 2pzbB1 PHE 267 HD2 -0.08 -0.03 0.04 -0.04 7.28 7.16 2pzbB1 PHE 267 HE2 -0.36 0.13 0.03 -0.04 7.38 7.14 2pzbB1 PHE 267 HZ -0.17 -0.00 -0.00 -0.04 7.32 7.11 2pzbB1 ASP 268 H 0.39 0.09 -0.06 -0.55 8.40 8.27 2pzbB1 ASP 268 HA 0.52 0.16 0.25 -0.75 4.63 4.81 2pzbB1 ASP 268 HB2 0.37 0.01 -0.07 -0.04 2.71 2.98 2pzbB1 ASP 268 HB3 0.41 0.02 -0.02 -0.04 2.70 3.07 2pzbB1 ASP 269 H 0.20 0.15 -0.40 -0.55 8.40 7.81 2pzbB1 ASP 269 HA 0.15 -0.01 0.35 -0.75 4.63 4.37 2pzbB1 ASP 269 HB2 0.09 0.26 0.06 -0.04 2.71 3.08 2pzbB1 ASP 269 HB3 0.07 -0.03 0.03 -0.04 2.70 2.73 2pzbB1 TRP 270 H 0.16 0.48 -0.24 -0.55 7.97 7.82 2pzbB1 TRP 270 HA -0.19 -0.00 0.47 -0.75 4.62 4.14 2pzbB1 TRP 270 HB2 -0.34 0.01 0.16 -0.04 3.23 3.02 2pzbB1 TRP 270 HB3 -0.59 0.26 0.25 -0.04 3.23 3.12 2pzbB1 TRP 270 HD1 -2.61 -0.01 -0.16 -0.04 7.22 4.41 2pzbB1 TRP 270 HE1 -0.88 -0.04 0.00 -0.04 10.20 9.24 2pzbB1 TRP 270 HE3 -0.22 -0.01 0.03 -0.04 7.59 7.35 2pzbB1 TRP 270 HZ2 -0.21 -0.02 0.02 -0.04 7.44 7.18 2pzbB1 TRP 270 HZ3 -0.15 -0.02 0.00 -0.04 7.13 6.92 2pzbB1 TRP 270 HH2 -0.14 -0.03 0.00 -0.04 7.19 6.98 2pzbB1 TRP 271 H 0.08 0.42 -0.12 -0.55 7.97 7.81 2pzbB1 TRP 271 HA -0.09 0.04 0.45 -0.75 4.62 4.26 2pzbB1 TRP 271 HB2 0.08 0.08 0.06 -0.04 3.23 3.42 2pzbB1 TRP 271 HB3 0.01 -0.08 0.01 -0.04 3.23 3.13 2pzbB1 TRP 271 HD1 0.18 -0.04 -0.25 -0.04 7.22 7.07 2pzbB1 TRP 271 HE1 0.15 0.09 -0.30 -0.04 10.20 10.10 2pzbB1 TRP 271 HE3 0.03 -0.12 0.03 -0.04 7.59 7.49 2pzbB1 TRP 271 HZ2 0.02 0.41 -0.00 -0.04 7.44 7.83 2pzbB1 TRP 271 HZ3 0.09 -0.06 0.02 -0.04 7.13 7.13 2pzbB1 TRP 271 HH2 0.05 -0.04 0.05 -0.04 7.19 7.21 2pzbB1 LYS 272 H 0.16 0.44 -0.20 -0.55 8.42 8.26 2pzbB1 LYS 272 HA 0.15 0.01 0.43 -0.75 4.32 4.15 2pzbB1 LYS 272 HB2 0.08 0.13 0.16 -0.04 1.87 2.20 2pzbB1 LYS 272 HB3 0.09 -0.05 -0.01 -0.04 1.79 1.77 2pzbB1 LYS 272 HG2 0.10 0.09 0.02 -0.04 1.46 1.63 2pzbB1 LYS 272 HG3 0.17 0.06 -0.03 -0.04 1.46 1.62 2pzbB1 LYS 272 HD2 0.13 -0.04 -0.07 -0.04 1.69 1.67 2pzbB1 LYS 272 HD3 0.08 0.16 0.05 -0.04 1.68 1.93 2pzbB1 LYS 272 HE2 0.12 -0.12 -0.20 -0.04 2.99 2.75 2pzbB1 LYS 272 HE3 0.05 -0.03 -0.40 -0.04 2.99 2.57 2pzbB1 LEU 273 H -0.09 0.59 -0.09 -0.55 8.37 8.23 2pzbB1 LEU 273 HA -0.06 -0.03 0.45 -0.75 4.35 3.95 2pzbB1 LEU 273 HB2 -0.13 0.01 0.13 -0.04 1.64 1.60 2pzbB1 LEU 273 HB3 -0.39 0.19 0.21 -0.04 1.64 1.60 2pzbB1 LEU 273 HG -0.33 -0.01 -0.19 -0.04 1.64 1.06 2pzbB1 LEU 273 HD13 -0.10 -0.03 0.04 -0.04 0.93 0.80 2pzbB1 LEU 273 HD23 -0.21 0.01 -0.00 -0.04 0.89 0.64 2pzbB1 ALA 274 H -0.45 0.67 -0.05 -0.55 8.40 8.03 2pzbB1 ALA 274 HA -0.34 -0.01 0.41 -0.75 4.34 3.65 2pzbB1 ALA 274 HB3 -0.35 0.03 0.11 -0.04 1.41 1.17 2pzbB1 ALA 275 H 0.03 0.60 -0.30 -0.55 8.40 8.19 2pzbB1 ALA 275 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 2pzbB1 ALA 275 HB3 0.19 0.03 0.09 -0.04 1.41 1.69 2pzbB1 ALA 276 H 0.07 0.52 -0.14 -0.55 8.40 8.31 2pzbB1 ALA 276 HA -0.01 -0.07 0.40 -0.75 4.34 3.91 2pzbB1 ALA 276 HB3 0.14 0.03 0.10 -0.04 1.41 1.63 2pzbB1 LEU 277 H -0.07 0.65 -0.08 -0.55 8.37 8.32 2pzbB1 LEU 277 HA 0.01 0.00 0.45 -0.75 4.35 4.06 2pzbB1 LEU 277 HB2 -0.14 0.11 0.17 -0.04 1.64 1.73 2pzbB1 LEU 277 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 2pzbB1 LEU 277 HG -0.11 0.09 0.05 -0.04 1.64 1.63 2pzbB1 LEU 277 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.63 2pzbB1 LEU 277 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 2pzbB1 GLU 278 H -0.08 0.75 -0.03 -0.55 8.60 8.69 2pzbB1 GLU 278 HA -0.19 0.01 0.41 -0.75 4.29 3.76 2pzbB1 GLU 278 HB2 -0.09 0.03 0.13 -0.04 2.09 2.12 2pzbB1 GLU 278 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 2pzbB1 GLU 278 HG2 -0.04 0.47 0.04 -0.04 2.34 2.77 2pzbB1 GLU 278 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 2pzbB1 HIS 279 H -0.09 0.61 -0.14 -0.55 8.41 8.24 2pzbB1 HIS 279 HA -0.04 0.03 0.38 -0.75 4.63 4.25 2pzbB1 HIS 279 HB2 -0.58 0.15 0.15 -0.04 3.26 2.94 2pzbB1 HIS 279 HB3 -0.18 -0.14 -0.03 -0.04 3.20 2.80 2pzbB1 HIS 279 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 2pzbB1 HIS 279 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.61 2pzbB1 HIS 280 H 0.10 0.51 -0.21 -0.55 8.41 8.26 2pzbB1 HIS 280 HA 0.04 -0.05 0.44 -0.75 4.63 4.31 2pzbB1 HIS 280 HB2 0.01 -0.06 0.12 -0.04 3.26 3.30 2pzbB1 HIS 280 HB3 -0.00 0.15 0.19 -0.04 3.20 3.49 2pzbB1 HIS 280 HD2 0.02 0.02 -0.08 -0.04 6.97 6.89 2pzbB1 HIS 280 HE1 0.05 -0.00 0.01 -0.04 7.75 7.77 2pzbB1 HIS 281 H 0.00 0.52 -0.17 -0.55 8.41 8.22 2pzbB1 HIS 281 HA -0.25 0.02 0.48 -0.75 4.63 4.12 2pzbB1 HIS 281 HB2 -0.19 0.03 0.13 -0.04 3.26 3.19 2pzbB1 HIS 281 HB3 -0.56 0.10 0.22 -0.04 3.20 2.92 2pzbB1 HIS 281 HD2 -0.10 -0.01 0.05 -0.04 6.97 6.86 2pzbB1 HIS 281 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2pzbB1 HIS 282 H -0.27 0.68 -0.00 -0.55 8.41 8.27 2pzbB1 HIS 282 HA -0.20 0.07 0.51 -0.75 4.63 4.26 2pzbB1 HIS 282 HB2 -0.10 0.01 0.07 -0.04 3.26 3.20 2pzbB1 HIS 282 HB3 -0.08 -0.06 0.18 -0.04 3.20 3.20 2pzbB1 HIS 282 HD2 -0.09 0.02 -0.05 -0.04 6.97 6.81 2pzbB1 HIS 282 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2pzbB1 HIS 283 H -0.02 0.26 -1.06 -0.55 8.41 7.05 2pzbB1 HIS 283 HA 0.01 0.09 0.63 -0.75 4.63 4.60 2pzbB1 HIS 283 HB2 0.03 0.15 0.08 -0.04 3.26 3.49 2pzbB1 HIS 283 HB3 -0.07 0.22 0.14 -0.04 3.20 3.44 2pzbB1 HIS 283 HD2 0.02 0.06 0.06 -0.04 6.97 7.06 2pzbB1 HIS 283 HE1 0.05 -0.07 0.04 -0.04 7.75 7.73