============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 10.980 -1.670 -4.003 -99.200 -91.000 PHE 24 1.000 25.919 5.516 0.291 -99.200 -91.000 TYR 32 0.840 16.129 4.718 -0.754 -99.200 -91.000 TYR 38 0.840 4.398 1.856 -1.861 -99.200 -91.000 HIS 42 0.900 3.966 -7.223 10.197 -99.200 -91.000 TRP 55 1.040 22.815 -0.275 -2.784 -99.200 -91.000 TRP6 55 1.020 23.500 0.253 -0.599 -99.200 -91.000 TYR 57 0.840 15.825 -3.634 -1.749 -99.200 -91.000 PHE 60 1.000 12.103 -0.876 1.477 -99.200 -91.000 TYR 63 0.840 0.995 1.200 -4.327 -99.200 -91.000 HIS 68 0.900 -14.927 3.282 -6.610 -99.200 -91.000 PHE 85 1.000 -4.328 -6.010 3.576 -99.200 -91.000 PHE 91 1.000 -20.241 0.168 0.943 -99.200 -91.000 PHE 97 1.000 -34.634 4.689 -2.642 -99.200 -91.000 PHE 98 1.000 -33.788 -0.757 4.343 -99.200 -91.000 TRP 116 1.040 -12.760 -4.317 -2.862 -99.200 -91.000 TRP6 116 1.020 -13.120 -3.389 -0.725 -99.200 -91.000 HIS 118 0.900 -21.086 -7.409 -0.182 -99.200 -91.000 HIS 128 0.900 -44.577 -0.104 -0.991 -99.200 -91.000 HIS 129 0.900 -39.631 5.061 -5.537 -99.200 -91.000 HIS 130 0.900 -45.824 -0.081 -6.569 -99.200 -91.000 HIS 131 0.900 -48.335 9.878 -7.249 -99.200 -91.000 HIS 132 0.900 -49.896 8.189 -14.494 -99.200 -91.000 HIS 133 0.900 -54.543 12.449 -11.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A12 MET 0 HA -0.04 0.02 0.17 -0.75 4.52 3.92 2a55A12 MET 0 HB2 -0.02 -0.05 0.00 -0.04 2.15 2.04 2a55A12 MET 0 HB3 -0.02 -0.08 0.07 -0.04 2.03 1.95 2a55A12 MET 0 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 2a55A12 MET 0 HG3 -0.02 0.04 0.05 -0.04 2.56 2.59 2a55A12 MET 0 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2a55A12 ASN 1 H -0.03 0.22 0.06 -0.55 8.53 8.24 2a55A12 ASN 1 HA -0.05 0.04 0.48 -0.75 4.76 4.47 2a55A12 ASN 1 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 2a55A12 ASN 1 HB3 -0.02 0.07 -0.06 -0.04 2.79 2.74 2a55A12 ASN 1 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.87 2a55A12 ASN 1 HD22 -0.02 0.08 -0.04 -0.04 7.74 7.72 2a55A12 CYS 2 H -0.12 0.17 0.11 -0.55 8.50 8.11 2a55A12 CYS 2 HA -0.18 0.18 0.71 -0.75 4.58 4.54 2a55A12 CYS 2 HB2 -0.91 0.05 0.02 -0.04 2.97 2.08 2a55A12 CYS 2 HB3 -0.73 -0.04 -0.06 -0.04 2.97 2.11 2a55A12 GLY 3 H -0.09 0.12 0.04 -0.55 8.43 7.96 2a55A12 GLY 3 HA2 0.10 0.11 0.57 -0.51 4.01 4.29 2a55A12 GLY 3 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 2a55A12 PRO 4 HA 0.39 0.14 0.38 -0.51 4.44 4.85 2a55A12 PRO 4 HB2 0.15 -0.04 0.05 -0.04 2.28 2.40 2a55A12 PRO 4 HB3 0.17 0.02 0.10 -0.04 2.02 2.27 2a55A12 PRO 4 HG2 0.11 -0.04 0.10 -0.04 2.03 2.15 2a55A12 PRO 4 HG3 0.14 0.10 0.17 -0.04 2.03 2.41 2a55A12 PRO 4 HD2 0.13 0.03 0.19 -0.04 3.68 3.99 2a55A12 PRO 4 HD3 0.13 0.12 0.23 -0.04 3.65 4.09 2a55A12 PRO 5 HA -0.38 0.02 0.34 -0.51 4.44 3.91 2a55A12 PRO 5 HB2 -0.17 0.00 0.07 -0.04 2.28 2.14 2a55A12 PRO 5 HB3 -0.74 -0.04 0.05 -0.04 2.02 1.25 2a55A12 PRO 5 HG2 -0.48 -0.03 0.03 -0.04 2.03 1.51 2a55A12 PRO 5 HG3 -0.83 0.01 0.01 -0.04 2.03 1.18 2a55A12 PRO 5 HD2 0.20 0.07 0.15 -0.04 3.68 4.05 2a55A12 PRO 5 HD3 0.55 0.19 0.07 -0.04 3.65 4.42 2a55A12 PRO 6 HA 0.04 0.10 0.41 -0.51 4.44 4.49 2a55A12 PRO 6 HB2 0.03 0.05 0.07 -0.04 2.28 2.40 2a55A12 PRO 6 HB3 0.10 0.04 0.14 -0.04 2.02 2.25 2a55A12 PRO 6 HG2 0.02 0.01 -0.09 -0.04 2.03 1.92 2a55A12 PRO 6 HG3 0.21 0.02 0.06 -0.04 2.03 2.28 2a55A12 PRO 6 HD2 -0.27 0.01 0.15 -0.04 3.68 3.53 2a55A12 PRO 6 HD3 0.41 0.19 0.14 -0.04 3.65 4.34 2a55A12 THR 7 H -0.01 0.13 0.15 -0.55 8.28 8.00 2a55A12 THR 7 HA -0.06 0.16 0.78 -0.75 4.39 4.52 2a55A12 THR 7 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2a55A12 THR 7 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 2a55A12 LEU 8 H -0.18 0.26 0.14 -0.55 8.37 8.04 2a55A12 LEU 8 HA -0.55 0.17 0.97 -0.75 4.35 4.19 2a55A12 LEU 8 HB2 -0.47 0.15 0.16 -0.04 1.64 1.44 2a55A12 LEU 8 HB3 -1.43 -0.07 0.02 -0.04 1.64 0.12 2a55A12 LEU 8 HG -0.39 0.07 -0.28 -0.04 1.64 0.99 2a55A12 LEU 8 HD13 -0.71 -0.03 -0.21 -0.04 0.93 -0.06 2a55A12 LEU 8 HD23 -0.46 0.00 -0.16 -0.04 0.89 0.23 2a55A12 SER 9 H -0.28 0.25 0.11 -0.55 8.46 8.00 2a55A12 SER 9 HA -0.02 0.12 0.43 -0.75 4.49 4.27 2a55A12 SER 9 HB2 0.11 0.01 0.06 -0.04 3.95 4.09 2a55A12 SER 9 HB3 0.07 0.03 0.12 -0.04 3.93 4.10 2a55A12 PHE 10 H -0.80 -0.09 -0.69 -0.55 8.34 6.21 2a55A12 PHE 10 HA 0.60 0.19 0.85 -0.75 4.62 5.51 2a55A12 PHE 10 HB2 0.32 0.18 0.10 -0.04 3.15 3.71 2a55A12 PHE 10 HB3 0.30 0.00 0.00 -0.04 3.06 3.32 2a55A12 PHE 10 HD2 0.13 0.03 -0.15 -0.04 7.28 7.26 2a55A12 PHE 10 HE2 -0.13 -0.00 -0.05 -0.04 7.38 7.16 2a55A12 PHE 10 HZ 0.32 0.04 -0.04 -0.04 7.32 7.60 2a55A12 ALA 11 H -0.22 0.31 -0.15 -0.55 8.40 7.79 2a55A12 ALA 11 HA -0.08 0.23 0.59 -0.75 4.34 4.33 2a55A12 ALA 11 HB3 0.02 -0.04 -0.09 -0.04 1.41 1.25 2a55A12 ALA 12 H -0.03 0.15 0.02 -0.55 8.40 7.99 2a55A12 ALA 12 HA 0.06 0.27 0.99 -0.75 4.34 4.90 2a55A12 ALA 12 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2a55A12 PRO 13 HA -1.22 -0.11 0.39 -0.51 4.44 2.99 2a55A12 PRO 13 HB2 -0.22 0.07 0.01 -0.04 2.28 2.09 2a55A12 PRO 13 HB3 -0.42 0.04 0.08 -0.04 2.02 1.68 2a55A12 PRO 13 HG2 -0.10 0.08 0.08 -0.04 2.03 2.06 2a55A12 PRO 13 HG3 -0.14 0.10 0.09 -0.04 2.03 2.04 2a55A12 PRO 13 HD2 -0.05 0.12 0.22 -0.04 3.68 3.93 2a55A12 PRO 13 HD3 0.12 0.19 0.22 -0.04 3.65 4.14 2a55A12 MET 14 H -0.49 -0.20 0.26 -0.55 8.47 7.49 2a55A12 MET 14 HA -0.17 0.26 0.78 -0.75 4.52 4.64 2a55A12 MET 14 HB2 -0.19 0.09 -0.16 -0.04 2.15 1.85 2a55A12 MET 14 HB3 -0.20 -0.13 -0.02 -0.04 2.03 1.64 2a55A12 MET 14 HG2 -0.11 0.01 -0.04 -0.04 2.63 2.44 2a55A12 MET 14 HG3 -0.11 -0.00 0.09 -0.04 2.56 2.49 2a55A12 MET 14 HE3 -0.06 -0.00 0.03 -0.04 2.10 2.02 2a55A12 ASP 15 H -0.30 -0.22 0.09 -0.55 8.40 7.41 2a55A12 ASP 15 HA -0.11 0.22 0.58 -0.75 4.63 4.57 2a55A12 ASP 15 HB2 -0.11 0.16 -0.15 -0.04 2.71 2.56 2a55A12 ASP 15 HB3 -0.14 -0.19 0.16 -0.04 2.70 2.50 2a55A12 ILE 16 H -0.13 0.11 0.13 -0.55 8.25 7.80 2a55A12 ILE 16 HA -0.06 0.04 0.41 -0.75 4.18 3.81 2a55A12 ILE 16 HB -0.29 -0.08 0.10 -0.04 1.89 1.58 2a55A12 ILE 16 HG12 0.01 0.04 -0.23 -0.04 1.49 1.27 2a55A12 ILE 16 HG13 -0.18 0.04 -0.08 -0.04 1.21 0.94 2a55A12 ILE 16 HG23 -0.29 -0.06 -0.21 -0.04 0.93 0.32 2a55A12 ILE 16 HD13 -0.39 0.02 -0.02 -0.04 0.88 0.44 2a55A12 THR 17 H 0.04 0.05 0.04 -0.55 8.28 7.86 2a55A12 THR 17 HA 0.02 0.07 0.41 -0.75 4.39 4.13 2a55A12 THR 17 HB 0.04 0.00 0.05 -0.04 4.32 4.36 2a55A12 THR 17 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 2a55A12 LEU 18 H 0.02 0.16 0.24 -0.55 8.37 8.24 2a55A12 LEU 18 HA 0.13 0.20 0.50 -0.75 4.35 4.42 2a55A12 LEU 18 HB2 0.01 -0.04 0.20 -0.04 1.64 1.78 2a55A12 LEU 18 HB3 0.03 -0.02 0.25 -0.04 1.64 1.86 2a55A12 LEU 18 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 2a55A12 LEU 18 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 2a55A12 LEU 18 HD23 -0.02 0.08 0.11 -0.04 0.89 1.01 2a55A12 THR 19 H 0.06 0.34 -1.00 -0.55 8.28 7.12 2a55A12 THR 19 HA 0.01 0.15 0.62 -0.75 4.39 4.41 2a55A12 THR 19 HB -0.00 0.00 0.09 -0.04 4.32 4.37 2a55A12 THR 19 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 2a55A12 GLU 20 H 0.00 0.27 -0.07 -0.55 8.60 8.26 2a55A12 GLU 20 HA -0.10 0.12 0.82 -0.75 4.29 4.38 2a55A12 GLU 20 HB2 -0.46 0.07 0.10 -0.04 2.09 1.77 2a55A12 GLU 20 HB3 -0.32 -0.05 0.11 -0.04 1.99 1.68 2a55A12 GLU 20 HG2 -0.09 0.08 -0.03 -0.04 2.34 2.25 2a55A12 GLU 20 HG3 -0.08 -0.12 -0.46 -0.04 2.34 1.64 2a55A12 THR 21 H -0.08 0.15 0.12 -0.55 8.28 7.92 2a55A12 THR 21 HA 0.11 0.17 0.62 -0.75 4.39 4.54 2a55A12 THR 21 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 2a55A12 THR 21 HG23 0.09 0.01 0.09 -0.04 1.22 1.36 2a55A12 ARG 22 H -0.29 -0.03 -0.19 -0.55 8.46 7.40 2a55A12 ARG 22 HA 0.12 0.42 0.81 -0.75 4.34 4.92 2a55A12 ARG 22 HB2 -0.11 -0.08 -0.02 -0.04 1.90 1.65 2a55A12 ARG 22 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 2a55A12 ARG 22 HG2 0.02 0.22 -0.12 -0.04 1.67 1.75 2a55A12 ARG 22 HG3 -0.02 -0.14 -0.29 -0.04 1.67 1.17 2a55A12 ARG 22 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.10 2a55A12 ARG 22 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2a55A12 PHE 23 H 0.17 0.23 0.05 -0.55 8.34 8.23 2a55A12 PHE 23 HA 0.12 0.04 0.71 -0.75 4.62 4.73 2a55A12 PHE 23 HB2 0.66 0.03 0.01 -0.04 3.15 3.81 2a55A12 PHE 23 HB3 0.39 -0.04 0.03 -0.04 3.06 3.39 2a55A12 PHE 23 HD2 0.31 -0.03 -0.24 -0.04 7.28 7.29 2a55A12 PHE 23 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.31 2a55A12 PHE 23 HZ 0.05 0.07 -0.02 -0.04 7.32 7.38 2a55A12 LYS 24 H 0.10 0.11 0.11 -0.55 8.42 8.19 2a55A12 LYS 24 HA 0.00 0.16 0.28 -0.75 4.32 4.01 2a55A12 LYS 24 HB2 0.06 -0.09 0.06 -0.04 1.87 1.86 2a55A12 LYS 24 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 2a55A12 LYS 24 HG2 0.01 0.05 0.02 -0.04 1.46 1.49 2a55A12 LYS 24 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 2a55A12 LYS 24 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2a55A12 LYS 24 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2a55A12 LYS 24 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2a55A12 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2a55A12 THR 25 H -0.01 0.22 0.18 -0.55 8.28 8.11 2a55A12 THR 25 HA -0.05 0.18 0.59 -0.75 4.39 4.35 2a55A12 THR 25 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 2a55A12 THR 25 HG23 -0.07 0.15 0.02 -0.04 1.22 1.29 2a55A12 GLY 26 H 0.06 -0.15 -0.83 -0.55 8.43 6.97 2a55A12 GLY 26 HA2 0.06 0.24 0.86 -0.51 4.01 4.66 2a55A12 GLY 26 HA3 0.06 -0.07 0.24 -0.51 4.01 3.73 2a55A12 THR 27 H 0.14 0.21 -0.15 -0.55 8.28 7.93 2a55A12 THR 27 HA 0.16 0.03 0.38 -0.75 4.39 4.21 2a55A12 THR 27 HB 0.30 -0.13 0.07 -0.04 4.32 4.52 2a55A12 THR 27 HG23 0.54 -0.03 -0.15 -0.04 1.22 1.53 2a55A12 THR 28 H 0.14 0.08 0.13 -0.55 8.28 8.09 2a55A12 THR 28 HA 0.15 0.31 0.61 -0.75 4.39 4.71 2a55A12 THR 28 HB 0.07 -0.10 0.01 -0.04 4.32 4.26 2a55A12 THR 28 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 2a55A12 LEU 29 H -0.04 0.37 0.22 -0.55 8.37 8.37 2a55A12 LEU 29 HA -0.12 0.07 0.63 -0.75 4.35 4.18 2a55A12 LEU 29 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.60 2a55A12 LEU 29 HB3 0.00 -0.29 0.19 -0.04 1.64 1.49 2a55A12 LEU 29 HG -0.38 0.06 0.01 -0.04 1.64 1.29 2a55A12 LEU 29 HD13 -0.50 -0.01 -0.05 -0.04 0.93 0.34 2a55A12 LEU 29 HD23 -0.89 -0.02 -0.01 -0.04 0.89 -0.06 2a55A12 LYS 30 H -0.11 -0.01 0.10 -0.55 8.42 7.86 2a55A12 LYS 30 HA -0.11 0.25 0.91 -0.75 4.32 4.62 2a55A12 LYS 30 HB2 -0.11 0.07 -0.07 -0.04 1.87 1.71 2a55A12 LYS 30 HB3 -0.20 -0.32 0.16 -0.04 1.79 1.40 2a55A12 LYS 30 HG2 -0.16 0.10 -0.24 -0.04 1.46 1.13 2a55A12 LYS 30 HG3 -0.12 0.06 -0.02 -0.04 1.46 1.34 2a55A12 LYS 30 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.33 2a55A12 LYS 30 HD3 -0.10 0.04 -0.08 -0.04 1.68 1.51 2a55A12 LYS 30 HE2 -0.07 0.04 -0.03 -0.04 2.99 2.89 2a55A12 LYS 30 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2a55A12 TYR 31 H -0.32 -0.15 0.12 -0.55 8.29 7.39 2a55A12 TYR 31 HA -0.22 0.13 0.28 -0.75 4.56 4.00 2a55A12 TYR 31 HB2 -0.49 0.23 -0.14 -0.04 3.06 2.62 2a55A12 TYR 31 HB3 -0.32 0.06 -0.11 -0.04 2.98 2.57 2a55A12 TYR 31 HD2 -0.27 -0.09 -0.48 -0.04 7.15 6.28 2a55A12 TYR 31 HE2 -0.33 0.04 -0.03 -0.04 6.85 6.50 2a55A12 THR 32 H -0.11 0.64 0.23 -0.55 8.28 8.49 2a55A12 THR 32 HA -0.16 0.20 0.73 -0.75 4.39 4.40 2a55A12 THR 32 HB -0.11 0.02 0.12 -0.04 4.32 4.31 2a55A12 THR 32 HG23 -0.12 0.08 -0.05 -0.04 1.22 1.08 2a55A12 CYS 33 H -0.15 0.18 0.06 -0.55 8.50 8.05 2a55A12 CYS 33 HA -0.43 0.13 0.66 -0.75 4.58 4.18 2a55A12 CYS 33 HB2 -0.30 -0.07 0.10 -0.04 2.97 2.66 2a55A12 CYS 33 HB3 -1.15 0.07 0.06 -0.04 2.97 1.91 2a55A12 LEU 34 H -0.09 0.13 -0.06 -0.55 8.37 7.80 2a55A12 LEU 34 HA 0.07 0.02 0.25 -0.75 4.35 3.94 2a55A12 LEU 34 HB2 0.63 0.02 -0.11 -0.04 1.64 2.14 2a55A12 LEU 34 HB3 0.21 0.06 0.07 -0.04 1.64 1.94 2a55A12 LEU 34 HG 0.17 -0.05 -0.10 -0.04 1.64 1.62 2a55A12 LEU 34 HD13 0.20 0.03 -0.06 -0.04 0.93 1.06 2a55A12 LEU 34 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2a55A12 PRO 35 HA 0.03 0.08 0.56 -0.51 4.44 4.60 2a55A12 PRO 35 HB2 0.03 0.04 0.07 -0.04 2.28 2.39 2a55A12 PRO 35 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2a55A12 PRO 35 HG2 0.08 0.04 0.16 -0.04 2.03 2.27 2a55A12 PRO 35 HG3 0.05 0.03 0.10 -0.04 2.03 2.16 2a55A12 PRO 35 HD2 0.13 0.08 0.17 -0.04 3.68 4.01 2a55A12 PRO 35 HD3 0.06 0.10 0.16 -0.04 3.65 3.93 2a55A12 GLY 36 H -0.07 0.20 0.26 -0.55 8.43 8.27 2a55A12 GLY 36 HA2 -0.21 0.03 0.21 -0.51 4.01 3.54 2a55A12 GLY 36 HA3 -0.67 0.14 0.58 -0.51 4.01 3.55 2a55A12 TYR 37 H -0.04 0.17 0.10 -0.55 8.29 7.97 2a55A12 TYR 37 HA -0.33 -0.01 0.49 -0.75 4.56 3.96 2a55A12 TYR 37 HB2 -0.10 0.03 -0.03 -0.04 3.06 2.92 2a55A12 TYR 37 HB3 -0.04 -0.07 -0.29 -0.04 2.98 2.53 2a55A12 TYR 37 HD2 -0.05 0.30 -0.09 -0.04 7.15 7.26 2a55A12 TYR 37 HE2 0.26 -0.11 -0.02 -0.04 6.85 6.94 2a55A12 VAL 38 H 0.06 0.34 -0.14 -0.55 8.24 7.96 2a55A12 VAL 38 HA 0.05 0.21 0.78 -0.75 4.13 4.42 2a55A12 VAL 38 HB 0.26 -0.08 0.17 -0.04 2.12 2.43 2a55A12 VAL 38 HG13 0.11 0.00 -0.18 -0.04 0.97 0.86 2a55A12 VAL 38 HG23 0.12 0.04 -0.00 -0.04 0.95 1.07 2a55A12 ARG 39 H 0.14 0.31 0.16 -0.55 8.46 8.51 2a55A12 ARG 39 HA -0.01 0.01 1.05 -0.75 4.34 4.63 2a55A12 ARG 39 HB2 -0.04 0.08 0.08 -0.04 1.90 1.99 2a55A12 ARG 39 HB3 -0.14 -0.11 0.09 -0.04 1.80 1.59 2a55A12 ARG 39 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 2a55A12 ARG 39 HG3 0.00 0.01 -0.39 -0.04 1.67 1.25 2a55A12 ARG 39 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 2a55A12 ARG 39 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 2a55A12 SER 40 H -0.11 -0.10 0.21 -0.55 8.46 7.91 2a55A12 SER 40 HA -0.14 0.15 0.51 -0.75 4.49 4.26 2a55A12 SER 40 HB2 -0.11 0.10 -0.15 -0.04 3.95 3.76 2a55A12 SER 40 HB3 -0.06 -0.01 -0.10 -0.04 3.93 3.73 2a55A12 HIS 41 H -0.27 -0.16 0.17 -0.55 8.41 7.61 2a55A12 HIS 41 HA 0.04 -0.12 0.47 -0.75 4.63 4.27 2a55A12 HIS 41 HB2 0.02 0.20 0.26 -0.04 3.26 3.70 2a55A12 HIS 41 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 2a55A12 HIS 41 HD2 0.02 0.15 -0.22 -0.04 6.97 6.87 2a55A12 HIS 41 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2a55A12 SER 42 H 0.10 -0.31 0.23 -0.55 8.46 7.93 2a55A12 SER 42 HA 0.05 0.20 0.42 -0.75 4.49 4.41 2a55A12 SER 42 HB2 0.02 0.05 -0.40 -0.04 3.95 3.57 2a55A12 SER 42 HB3 -0.03 -0.31 -0.13 -0.04 3.93 3.42 2a55A12 THR 43 H 0.12 -0.34 0.21 -0.55 8.28 7.72 2a55A12 THR 43 HA 0.35 -0.03 0.46 -0.75 4.39 4.41 2a55A12 THR 43 HB 0.10 0.06 0.12 -0.04 4.32 4.56 2a55A12 THR 43 HG23 0.08 0.04 -0.02 -0.04 1.22 1.27 2a55A12 GLN 44 H 0.46 -0.17 0.30 -0.55 8.47 8.50 2a55A12 GLN 44 HA 0.13 0.14 0.59 -0.75 4.36 4.46 2a55A12 GLN 44 HB2 0.11 0.13 -0.21 -0.04 2.15 2.14 2a55A12 GLN 44 HB3 0.18 -0.24 0.07 -0.04 2.02 1.99 2a55A12 GLN 44 HG2 0.11 -0.07 0.02 -0.04 2.40 2.42 2a55A12 GLN 44 HG3 0.15 0.12 0.12 -0.04 2.39 2.74 2a55A12 GLN 44 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 2a55A12 GLN 44 HE22 0.09 0.02 0.03 -0.04 7.69 7.79 2a55A12 THR 45 H 0.47 -0.30 0.20 -0.55 8.28 8.09 2a55A12 THR 45 HA 0.05 0.08 0.30 -0.75 4.39 4.06 2a55A12 THR 45 HB 0.01 -0.06 0.03 -0.04 4.32 4.25 2a55A12 THR 45 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2a55A12 LEU 46 H -0.03 0.02 0.07 -0.55 8.37 7.89 2a55A12 LEU 46 HA 0.25 0.37 0.83 -0.75 4.35 5.05 2a55A12 LEU 46 HB2 -0.40 -0.16 0.10 -0.04 1.64 1.14 2a55A12 LEU 46 HB3 -0.33 0.05 -0.09 -0.04 1.64 1.23 2a55A12 LEU 46 HG -0.27 0.10 -0.17 -0.04 1.64 1.25 2a55A12 LEU 46 HD13 -0.54 0.03 -0.41 -0.04 0.93 -0.04 2a55A12 LEU 46 HD23 -0.89 -0.01 -0.12 -0.04 0.89 -0.18 2a55A12 THR 47 H 0.43 0.53 0.26 -0.55 8.28 8.95 2a55A12 THR 47 HA 0.43 0.24 0.86 -0.75 4.39 5.17 2a55A12 THR 47 HB 0.18 -0.10 -0.01 -0.04 4.32 4.36 2a55A12 THR 47 HG23 0.12 0.08 -0.07 -0.04 1.22 1.31 2a55A12 CYS 48 H 0.16 0.24 0.03 -0.55 8.50 8.40 2a55A12 CYS 48 HA -0.90 -0.01 0.55 -0.75 4.58 3.47 2a55A12 CYS 48 HB2 -0.64 0.08 0.05 -0.04 2.97 2.42 2a55A12 CYS 48 HB3 -0.14 -0.10 -0.03 -0.04 2.97 2.66 2a55A12 ASN 49 H -0.23 0.48 0.56 -0.55 8.53 8.79 2a55A12 ASN 49 HA -0.03 0.12 0.43 -0.75 4.76 4.53 2a55A12 ASN 49 HB2 -0.02 0.05 0.13 -0.04 2.88 2.99 2a55A12 ASN 49 HB3 -0.07 -0.32 0.11 -0.04 2.79 2.46 2a55A12 ASN 49 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 2a55A12 ASN 49 HD22 -0.02 0.08 -0.04 -0.04 7.74 7.72 2a55A12 SER 50 H -0.04 0.15 0.10 -0.55 8.46 8.14 2a55A12 SER 50 HA -0.05 0.29 0.83 -0.75 4.49 4.80 2a55A12 SER 50 HB2 -0.02 0.06 0.03 -0.04 3.95 3.97 2a55A12 SER 50 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.00 2a55A12 ASP 51 H -0.06 -0.07 -0.29 -0.55 8.40 7.43 2a55A12 ASP 51 HA -0.03 0.24 0.81 -0.75 4.63 4.89 2a55A12 ASP 51 HB2 -0.03 -0.01 -0.06 -0.04 2.71 2.57 2a55A12 ASP 51 HB3 -0.04 -0.11 -0.03 -0.04 2.70 2.49 2a55A12 GLY 52 H -0.08 -0.19 0.07 -0.55 8.43 7.68 2a55A12 GLY 52 HA2 -0.08 0.13 0.23 -0.51 4.01 3.78 2a55A12 GLY 52 HA3 -0.04 0.24 0.86 -0.51 4.01 4.55 2a55A12 GLU 53 H -0.10 -0.28 0.12 -0.55 8.60 7.79 2a55A12 GLU 53 HA -0.10 0.24 0.78 -0.75 4.29 4.45 2a55A12 GLU 53 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 2a55A12 GLU 53 HB3 0.01 0.08 -0.23 -0.04 1.99 1.80 2a55A12 GLU 53 HG2 -0.03 -0.22 -0.14 -0.04 2.34 1.92 2a55A12 GLU 53 HG3 0.03 0.12 -0.37 -0.04 2.34 2.08 2a55A12 TRP 54 H 0.25 0.21 0.14 -0.55 7.97 8.01 2a55A12 TRP 54 HA 0.09 0.23 0.93 -0.75 4.62 5.11 2a55A12 TRP 54 HB2 0.15 -0.01 0.14 -0.04 3.23 3.47 2a55A12 TRP 54 HB3 0.19 0.03 -0.06 -0.04 3.23 3.35 2a55A12 TRP 54 HD1 0.06 0.00 -0.05 -0.04 7.22 7.19 2a55A12 TRP 54 HE1 0.08 0.48 -0.22 -0.04 10.20 10.50 2a55A12 TRP 54 HE3 0.07 0.04 -0.70 -0.04 7.59 6.96 2a55A12 TRP 54 HZ2 0.13 0.04 -0.15 -0.04 7.44 7.41 2a55A12 TRP 54 HZ3 0.03 0.04 -0.32 -0.04 7.13 6.84 2a55A12 TRP 54 HH2 0.04 -0.08 -0.12 -0.04 7.19 6.99 2a55A12 VAL 55 H 0.27 0.50 0.33 -0.55 8.24 8.79 2a55A12 VAL 55 HA -0.07 0.17 0.84 -0.75 4.13 4.33 2a55A12 VAL 55 HB 0.02 0.02 0.06 -0.04 2.12 2.18 2a55A12 VAL 55 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.85 2a55A12 VAL 55 HG23 0.09 0.00 0.04 -0.04 0.95 1.04 2a55A12 TYR 56 H -0.21 0.23 0.22 -0.55 8.29 7.98 2a55A12 TYR 56 HA 0.05 0.04 0.31 -0.75 4.56 4.20 2a55A12 TYR 56 HB2 0.04 -0.22 0.01 -0.04 3.06 2.84 2a55A12 TYR 56 HB3 0.13 0.41 0.43 -0.04 2.98 3.91 2a55A12 TYR 56 HD2 -0.08 0.14 -0.55 -0.04 7.15 6.61 2a55A12 TYR 56 HE2 0.07 0.00 -0.13 -0.04 6.85 6.75 2a55A12 ASN 57 H 0.14 0.09 0.04 -0.55 8.53 8.25 2a55A12 ASN 57 HA -0.08 0.15 0.63 -0.75 4.76 4.70 2a55A12 ASN 57 HB2 0.01 0.27 0.15 -0.04 2.88 3.28 2a55A12 ASN 57 HB3 -0.04 -0.11 0.20 -0.04 2.79 2.80 2a55A12 ASN 57 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 2a55A12 ASN 57 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2a55A12 THR 58 H -0.12 0.21 -0.01 -0.55 8.28 7.82 2a55A12 THR 58 HA -0.59 0.19 0.65 -0.75 4.39 3.88 2a55A12 THR 58 HB -0.17 -0.05 0.05 -0.04 4.32 4.11 2a55A12 THR 58 HG23 -0.36 0.02 -0.09 -0.04 1.22 0.75 2a55A12 PHE 59 H -0.99 0.10 -0.18 -0.55 8.34 6.73 2a55A12 PHE 59 HA 0.02 -0.22 0.09 -0.75 4.62 3.76 2a55A12 PHE 59 HB2 -0.00 0.13 -0.06 -0.04 3.15 3.18 2a55A12 PHE 59 HB3 0.02 -0.24 0.11 -0.04 3.06 2.90 2a55A12 PHE 59 HD2 0.05 -0.22 0.03 -0.04 7.28 7.10 2a55A12 PHE 59 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.10 2a55A12 PHE 59 HZ -0.48 -0.00 -0.17 -0.04 7.32 6.62 2a55A12 CYS 60 H 0.14 -0.12 0.11 -0.55 8.50 8.08 2a55A12 CYS 60 HA 0.11 0.09 0.43 -0.75 4.58 4.46 2a55A12 CYS 60 HB2 0.07 0.29 0.23 -0.04 2.97 3.51 2a55A12 CYS 60 HB3 0.05 -0.01 0.01 -0.04 2.97 2.98 2a55A12 ILE 61 H 0.08 0.06 -0.06 -0.55 8.25 7.78 2a55A12 ILE 61 HA 0.08 0.21 0.53 -0.75 4.18 4.25 2a55A12 ILE 61 HB -0.02 0.04 -0.10 -0.04 1.89 1.77 2a55A12 ILE 61 HG12 -0.09 -0.03 -0.31 -0.04 1.49 1.03 2a55A12 ILE 61 HG13 -0.04 0.10 -0.22 -0.04 1.21 1.02 2a55A12 ILE 61 HG23 -0.04 -0.05 -0.22 -0.04 0.93 0.58 2a55A12 ILE 61 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.60 2a55A12 TYR 62 H 0.22 0.34 0.12 -0.55 8.29 8.42 2a55A12 TYR 62 HA -0.15 -0.03 0.42 -0.75 4.56 4.05 2a55A12 TYR 62 HB2 -0.67 0.07 0.06 -0.04 3.06 2.49 2a55A12 TYR 62 HB3 -0.24 -0.01 0.10 -0.04 2.98 2.79 2a55A12 TYR 62 HD2 -0.99 0.02 -0.24 -0.04 7.15 5.90 2a55A12 TYR 62 HE2 -0.16 -0.02 -0.14 -0.04 6.85 6.49 2a55A12 LYS 63 H 0.05 0.22 0.19 -0.55 8.42 8.32 2a55A12 LYS 63 HA 0.06 0.05 0.49 -0.75 4.32 4.17 2a55A12 LYS 63 HB2 -0.09 0.01 -0.00 -0.04 1.87 1.75 2a55A12 LYS 63 HB3 -0.05 0.12 -0.18 -0.04 1.79 1.64 2a55A12 LYS 63 HG2 -0.08 0.21 -0.28 -0.04 1.46 1.27 2a55A12 LYS 63 HG3 -0.05 -0.06 0.18 -0.04 1.46 1.49 2a55A12 LYS 63 HD2 -0.52 -0.04 -0.06 -0.04 1.69 1.04 2a55A12 LYS 63 HD3 -0.27 -0.01 -0.14 -0.04 1.68 1.22 2a55A12 LYS 63 HE2 -0.29 0.01 -0.12 -0.04 2.99 2.54 2a55A12 LYS 63 HE3 -1.37 -0.02 -0.06 -0.04 2.99 1.51 2a55A12 ARG 64 H 0.10 0.09 0.04 -0.55 8.46 8.14 2a55A12 ARG 64 HA 0.01 -0.28 0.96 -0.75 4.34 4.27 2a55A12 ARG 64 HB2 0.05 -0.01 0.16 -0.04 1.90 2.05 2a55A12 ARG 64 HB3 0.03 0.10 -0.24 -0.04 1.80 1.65 2a55A12 ARG 64 HG2 0.14 0.04 -0.03 -0.04 1.67 1.78 2a55A12 ARG 64 HG3 0.15 0.05 0.02 -0.04 1.67 1.84 2a55A12 ARG 64 HD2 0.35 -0.00 -0.04 -0.04 3.22 3.50 2a55A12 ARG 64 HD3 0.12 -0.11 0.03 -0.04 3.22 3.22 2a55A12 CYS 65 H -0.02 0.56 0.31 -0.55 8.50 8.80 2a55A12 CYS 65 HA -0.13 0.12 0.69 -0.75 4.58 4.50 2a55A12 CYS 65 HB2 -0.70 0.05 -0.15 -0.04 2.97 2.12 2a55A12 CYS 65 HB3 -0.96 -0.02 -0.06 -0.04 2.97 1.89 2a55A12 ARG 66 H 0.12 0.13 0.08 -0.55 8.46 8.24 2a55A12 ARG 66 HA 0.17 0.03 0.42 -0.75 4.34 4.20 2a55A12 ARG 66 HB2 0.12 0.01 0.09 -0.04 1.90 2.08 2a55A12 ARG 66 HB3 0.23 -0.00 0.03 -0.04 1.80 2.01 2a55A12 ARG 66 HG2 0.10 -0.01 -0.04 -0.04 1.67 1.68 2a55A12 ARG 66 HG3 0.16 0.19 -0.27 -0.04 1.67 1.70 2a55A12 ARG 66 HD2 0.10 0.02 0.03 -0.04 3.22 3.33 2a55A12 ARG 66 HD3 0.14 -0.16 0.15 -0.04 3.22 3.31 2a55A12 HIS 67 H 0.25 0.07 0.14 -0.55 8.41 8.33 2a55A12 HIS 67 HA 0.21 0.14 0.39 -0.75 4.63 4.61 2a55A12 HIS 67 HB2 0.09 0.04 0.12 -0.04 3.26 3.48 2a55A12 HIS 67 HB3 0.06 -0.03 0.12 -0.04 3.20 3.31 2a55A12 HIS 67 HD2 0.08 0.00 -0.05 -0.04 6.97 6.96 2a55A12 HIS 67 HE1 0.02 0.05 -0.21 -0.04 7.75 7.56 2a55A12 PRO 68 HA -0.23 0.06 0.34 -0.51 4.44 4.10 2a55A12 PRO 68 HB2 -0.27 -0.02 -0.07 -0.04 2.28 1.89 2a55A12 PRO 68 HB3 -0.56 -0.00 0.11 -0.04 2.02 1.53 2a55A12 PRO 68 HG2 -0.41 0.04 0.01 -0.04 2.03 1.63 2a55A12 PRO 68 HG3 -0.44 0.09 0.00 -0.04 2.03 1.65 2a55A12 PRO 68 HD2 -0.35 0.01 0.18 -0.04 3.68 3.47 2a55A12 PRO 68 HD3 -0.08 0.26 0.16 -0.04 3.65 3.94 2a55A12 GLY 69 H -0.39 -0.02 -0.59 -0.55 8.43 6.88 2a55A12 GLY 69 HA2 0.27 -0.00 0.20 -0.51 4.01 3.97 2a55A12 GLY 69 HA3 0.03 0.23 0.86 -0.51 4.01 4.62 2a55A12 GLU 70 H 0.05 0.14 0.11 -0.55 8.60 8.36 2a55A12 GLU 70 HA 0.08 0.06 0.54 -0.75 4.29 4.22 2a55A12 GLU 70 HB2 0.04 0.01 0.06 -0.04 2.09 2.15 2a55A12 GLU 70 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2a55A12 GLU 70 HG2 0.00 -0.00 -0.07 -0.04 2.34 2.23 2a55A12 GLU 70 HG3 -0.00 -0.01 -0.42 -0.04 2.34 1.87 2a55A12 LEU 71 H 0.03 0.14 0.03 -0.55 8.37 8.02 2a55A12 LEU 71 HA -0.04 0.18 0.61 -0.75 4.35 4.35 2a55A12 LEU 71 HB2 0.07 0.03 -0.21 -0.04 1.64 1.49 2a55A12 LEU 71 HB3 0.03 -0.06 -0.41 -0.04 1.64 1.16 2a55A12 LEU 71 HG -0.05 0.06 -0.18 -0.04 1.64 1.43 2a55A12 LEU 71 HD13 0.15 -0.05 -0.19 -0.04 0.93 0.81 2a55A12 LEU 71 HD23 -0.07 -0.00 -0.44 -0.04 0.89 0.34 2a55A12 ARG 72 H -0.06 0.27 -0.01 -0.55 8.46 8.11 2a55A12 ARG 72 HA -0.07 -0.01 0.51 -0.75 4.34 4.01 2a55A12 ARG 72 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 2a55A12 ARG 72 HB3 -0.07 0.04 0.11 -0.04 1.80 1.84 2a55A12 ARG 72 HG2 -0.12 0.05 -0.24 -0.04 1.67 1.31 2a55A12 ARG 72 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.49 2a55A12 ARG 72 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 2a55A12 ARG 72 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.08 2a55A12 ASN 73 H -0.12 0.10 0.23 -0.55 8.53 8.20 2a55A12 ASN 73 HA -0.23 -0.02 0.36 -0.75 4.76 4.12 2a55A12 ASN 73 HB2 -0.28 0.28 0.03 -0.04 2.88 2.87 2a55A12 ASN 73 HB3 -0.63 -0.03 0.18 -0.04 2.79 2.27 2a55A12 ASN 73 HD21 -0.52 -0.01 -0.01 -0.04 7.03 6.44 2a55A12 ASN 73 HD22 -1.01 0.02 0.00 -0.04 7.74 6.71 2a55A12 GLY 74 H -0.06 0.30 0.10 -0.55 8.43 8.21 2a55A12 GLY 74 HA2 -0.00 0.22 0.70 -0.51 4.01 4.42 2a55A12 GLY 74 HA3 -0.01 -0.04 0.01 -0.51 4.01 3.45 2a55A12 GLN 75 H 0.07 0.06 0.22 -0.55 8.47 8.28 2a55A12 GLN 75 HA 0.04 0.15 0.96 -0.75 4.36 4.76 2a55A12 GLN 75 HB2 0.03 -0.05 0.01 -0.04 2.15 2.11 2a55A12 GLN 75 HB3 0.02 0.01 -0.06 -0.04 2.02 1.95 2a55A12 GLN 75 HG2 0.01 0.09 -0.14 -0.04 2.40 2.32 2a55A12 GLN 75 HG3 0.02 0.07 -0.29 -0.04 2.39 2.15 2a55A12 GLN 75 HE21 0.03 0.01 -0.16 -0.04 6.97 6.80 2a55A12 GLN 75 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 2a55A12 VAL 76 H 0.05 0.18 0.10 -0.55 8.24 8.01 2a55A12 VAL 76 HA -0.06 0.29 0.92 -0.75 4.13 4.53 2a55A12 VAL 76 HB 0.08 -0.05 0.16 -0.04 2.12 2.27 2a55A12 VAL 76 HG13 -0.12 0.02 -0.20 -0.04 0.97 0.62 2a55A12 VAL 76 HG23 0.11 0.06 -0.10 -0.04 0.95 0.99 2a55A12 GLU 77 H -0.19 0.52 -0.01 -0.55 8.60 8.37 2a55A12 GLU 77 HA -0.03 0.04 0.43 -0.75 4.29 3.98 2a55A12 GLU 77 HB2 -0.06 -0.00 -0.04 -0.04 2.09 1.94 2a55A12 GLU 77 HB3 -0.14 0.02 0.12 -0.04 1.99 1.95 2a55A12 GLU 77 HG2 -0.05 -0.04 -0.05 -0.04 2.34 2.17 2a55A12 GLU 77 HG3 -0.03 0.03 -0.09 -0.04 2.34 2.21 2a55A12 ILE 78 H 0.02 0.38 0.33 -0.55 8.25 8.43 2a55A12 ILE 78 HA 0.04 0.10 0.90 -0.75 4.18 4.47 2a55A12 ILE 78 HB 0.12 0.05 0.09 -0.04 1.89 2.12 2a55A12 ILE 78 HG12 0.07 0.03 -0.40 -0.04 1.49 1.15 2a55A12 ILE 78 HG13 0.38 -0.01 -0.09 -0.04 1.21 1.46 2a55A12 ILE 78 HG23 0.14 -0.03 -0.17 -0.04 0.93 0.82 2a55A12 ILE 78 HD13 0.08 0.03 -0.12 -0.04 0.88 0.82 2a55A12 LYS 79 H 0.04 -0.03 0.16 -0.55 8.42 8.04 2a55A12 LYS 79 HA 0.02 0.19 0.66 -0.75 4.32 4.44 2a55A12 LYS 79 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 2a55A12 LYS 79 HB3 0.01 0.13 -0.15 -0.04 1.79 1.74 2a55A12 LYS 79 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2a55A12 LYS 79 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.40 2a55A12 LYS 79 HD2 -0.01 0.04 -0.46 -0.04 1.69 1.22 2a55A12 LYS 79 HD3 0.01 -0.19 -0.04 -0.04 1.68 1.42 2a55A12 LYS 79 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 2a55A12 LYS 79 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 2a55A12 THR 80 H 0.02 0.11 0.18 -0.55 8.28 8.04 2a55A12 THR 80 HA 0.01 0.23 0.52 -0.75 4.39 4.39 2a55A12 THR 80 HB -0.01 0.12 0.19 -0.04 4.32 4.59 2a55A12 THR 80 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 2a55A12 ASP 81 H 0.04 0.06 -0.93 -0.55 8.40 7.03 2a55A12 ASP 81 HA 0.07 0.03 0.19 -0.75 4.63 4.16 2a55A12 ASP 81 HB2 0.03 0.25 -0.20 -0.04 2.71 2.76 2a55A12 ASP 81 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 2a55A12 LEU 82 H 0.06 -0.20 -0.88 -0.55 8.37 6.81 2a55A12 LEU 82 HA 0.07 -0.01 0.13 -0.75 4.35 3.78 2a55A12 LEU 82 HB2 0.14 0.38 0.19 -0.04 1.64 2.31 2a55A12 LEU 82 HB3 0.15 -0.00 0.09 -0.04 1.64 1.83 2a55A12 LEU 82 HG 0.22 -0.10 -0.14 -0.04 1.64 1.58 2a55A12 LEU 82 HD13 0.28 -0.07 -0.33 -0.04 0.93 0.77 2a55A12 LEU 82 HD23 0.48 0.02 -0.18 -0.04 0.89 1.17 2a55A12 SER 83 H -0.01 0.10 -0.11 -0.55 8.46 7.90 2a55A12 SER 83 HA -0.01 0.03 0.71 -0.75 4.49 4.46 2a55A12 SER 83 HB2 -0.03 0.07 -0.18 -0.04 3.95 3.77 2a55A12 SER 83 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.83 2a55A12 PHE 84 H 0.06 0.37 0.30 -0.55 8.34 8.52 2a55A12 PHE 84 HA -0.21 -0.09 0.28 -0.75 4.62 3.84 2a55A12 PHE 84 HB2 -0.13 0.13 0.12 -0.04 3.15 3.23 2a55A12 PHE 84 HB3 -0.08 -0.01 0.17 -0.04 3.06 3.10 2a55A12 PHE 84 HD2 -0.10 -0.04 -0.24 -0.04 7.28 6.86 2a55A12 PHE 84 HE2 -0.05 -0.07 0.08 -0.04 7.38 7.29 2a55A12 PHE 84 HZ -0.03 -0.04 0.05 -0.04 7.32 7.26 2a55A12 GLY 85 H -0.80 0.30 0.33 -0.55 8.43 7.71 2a55A12 GLY 85 HA2 -0.65 -0.01 0.44 -0.51 4.01 3.29 2a55A12 GLY 85 HA3 -0.59 0.07 0.66 -0.51 4.01 3.64 2a55A12 SER 86 H -0.25 0.01 0.18 -0.55 8.46 7.85 2a55A12 SER 86 HA -0.08 0.15 0.91 -0.75 4.49 4.72 2a55A12 SER 86 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 2a55A12 SER 86 HB3 -0.07 0.14 -0.09 -0.04 3.93 3.87 2a55A12 GLN 87 H -0.02 0.18 0.20 -0.55 8.47 8.28 2a55A12 GLN 87 HA 0.07 0.46 1.02 -0.75 4.36 5.16 2a55A12 GLN 87 HB2 0.02 0.00 -0.04 -0.04 2.15 2.09 2a55A12 GLN 87 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.11 2a55A12 GLN 87 HG2 0.01 -0.07 -0.12 -0.04 2.40 2.18 2a55A12 GLN 87 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 2a55A12 GLN 87 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2a55A12 GLN 87 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 2a55A12 ILE 88 H 0.05 0.42 0.24 -0.55 8.25 8.41 2a55A12 ILE 88 HA -0.10 0.15 1.00 -0.75 4.18 4.48 2a55A12 ILE 88 HB -0.20 0.09 0.02 -0.04 1.89 1.76 2a55A12 ILE 88 HG12 0.36 0.08 0.02 -0.04 1.49 1.91 2a55A12 ILE 88 HG13 -0.20 0.01 0.21 -0.04 1.21 1.18 2a55A12 ILE 88 HG23 0.07 -0.03 -0.13 -0.04 0.93 0.81 2a55A12 ILE 88 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.71 2a55A12 GLU 89 H -0.15 0.08 0.09 -0.55 8.60 8.07 2a55A12 GLU 89 HA -0.17 0.35 0.53 -0.75 4.29 4.25 2a55A12 GLU 89 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.04 2a55A12 GLU 89 HB3 -0.01 0.10 0.32 -0.04 1.99 2.35 2a55A12 GLU 89 HG2 -0.03 -0.05 0.08 -0.04 2.34 2.30 2a55A12 GLU 89 HG3 -0.06 -0.03 0.12 -0.04 2.34 2.32 2a55A12 PHE 90 H 0.09 0.21 0.30 -0.55 8.34 8.39 2a55A12 PHE 90 HA -0.02 0.38 0.98 -0.75 4.62 5.20 2a55A12 PHE 90 HB2 -0.02 -0.10 -0.03 -0.04 3.15 2.96 2a55A12 PHE 90 HB3 -0.04 -0.11 0.09 -0.04 3.06 2.96 2a55A12 PHE 90 HD2 -0.05 -0.10 -0.15 -0.04 7.28 6.94 2a55A12 PHE 90 HE2 -0.12 -0.02 -0.32 -0.04 7.38 6.87 2a55A12 PHE 90 HZ -0.26 0.02 -0.18 -0.04 7.32 6.86 2a55A12 SER 91 H 0.17 0.15 0.18 -0.55 8.46 8.41 2a55A12 SER 91 HA 0.08 0.08 0.64 -0.75 4.49 4.53 2a55A12 SER 91 HB2 0.04 -0.08 0.00 -0.04 3.95 3.87 2a55A12 SER 91 HB3 0.05 0.04 -0.09 -0.04 3.93 3.89 2a55A12 CYS 92 H 0.07 0.12 0.04 -0.55 8.50 8.18 2a55A12 CYS 92 HA 0.02 0.19 0.76 -0.75 4.58 4.79 2a55A12 CYS 92 HB2 0.09 -0.14 -0.23 -0.04 2.97 2.64 2a55A12 CYS 92 HB3 0.11 0.08 -0.38 -0.04 2.97 2.73 2a55A12 SER 93 H -0.01 0.15 -0.15 -0.55 8.46 7.91 2a55A12 SER 93 HA 0.05 -0.03 0.21 -0.75 4.49 3.96 2a55A12 SER 93 HB2 -0.08 0.00 0.00 -0.04 3.95 3.84 2a55A12 SER 93 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 2a55A12 GLU 94 H 0.07 0.03 0.13 -0.55 8.60 8.28 2a55A12 GLU 94 HA 0.09 0.06 0.38 -0.75 4.29 4.07 2a55A12 GLU 94 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2a55A12 GLU 94 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 2a55A12 GLU 94 HG2 0.08 0.04 -0.32 -0.04 2.34 2.09 2a55A12 GLU 94 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2a55A12 GLY 95 H 0.07 0.12 0.12 -0.55 8.43 8.19 2a55A12 GLY 95 HA2 -0.03 -0.03 0.41 -0.51 4.01 3.84 2a55A12 GLY 95 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 2a55A12 PHE 96 H 0.37 0.63 -1.01 -0.55 8.34 7.78 2a55A12 PHE 96 HA 0.15 0.17 0.75 -0.75 4.62 4.92 2a55A12 PHE 96 HB2 0.03 0.10 -0.16 -0.04 3.15 3.08 2a55A12 PHE 96 HB3 -0.00 -0.04 -0.34 -0.04 3.06 2.64 2a55A12 PHE 96 HD2 0.03 0.28 -0.25 -0.04 7.28 7.30 2a55A12 PHE 96 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.36 2a55A12 PHE 96 HZ 0.20 -0.02 -0.06 -0.04 7.32 7.39 2a55A12 PHE 97 H 0.36 0.62 0.26 -0.55 8.34 9.03 2a55A12 PHE 97 HA 0.06 0.19 0.93 -0.75 4.62 5.05 2a55A12 PHE 97 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 2a55A12 PHE 97 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 2a55A12 PHE 97 HD2 -0.01 0.09 0.03 -0.04 7.28 7.35 2a55A12 PHE 97 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 2a55A12 PHE 97 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2a55A12 LEU 98 H 0.16 0.10 0.20 -0.55 8.37 8.28 2a55A12 LEU 98 HA -0.12 0.18 0.64 -0.75 4.35 4.29 2a55A12 LEU 98 HB2 0.05 -0.05 0.06 -0.04 1.64 1.66 2a55A12 LEU 98 HB3 0.06 -0.00 0.09 -0.04 1.64 1.75 2a55A12 LEU 98 HG -0.06 0.01 -0.08 -0.04 1.64 1.46 2a55A12 LEU 98 HD13 0.13 0.02 -0.15 -0.04 0.93 0.88 2a55A12 LEU 98 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.48 2a55A12 ILE 99 H -0.17 0.22 0.15 -0.55 8.25 7.89 2a55A12 ILE 99 HA -0.04 0.01 0.62 -0.75 4.18 4.01 2a55A12 ILE 99 HB -0.16 -0.01 0.15 -0.04 1.89 1.83 2a55A12 ILE 99 HG12 -0.92 0.07 -0.49 -0.04 1.49 0.11 2a55A12 ILE 99 HG13 -0.57 0.25 -0.20 -0.04 1.21 0.65 2a55A12 ILE 99 HG23 0.04 0.01 0.03 -0.04 0.93 0.96 2a55A12 ILE 99 HD13 -0.57 -0.04 -0.06 -0.04 0.88 0.17 2a55A12 GLY 100 H -0.06 0.13 -0.03 -0.55 8.43 7.93 2a55A12 GLY 100 HA2 -0.12 0.10 0.39 -0.51 4.01 3.88 2a55A12 GLY 100 HA3 -0.12 0.09 0.49 -0.51 4.01 3.96 2a55A12 SER 101 H -0.09 0.07 -0.12 -0.55 8.46 7.78 2a55A12 SER 101 HA -0.01 -0.05 0.41 -0.75 4.49 4.09 2a55A12 SER 101 HB2 -0.12 0.30 0.31 -0.04 3.95 4.40 2a55A12 SER 101 HB3 -0.04 0.12 -0.02 -0.04 3.93 3.95 2a55A12 THR 102 H 0.06 0.17 0.12 -0.55 8.28 8.07 2a55A12 THR 102 HA 0.23 0.05 0.36 -0.75 4.39 4.27 2a55A12 THR 102 HB 0.10 0.02 0.19 -0.04 4.32 4.59 2a55A12 THR 102 HG23 0.07 -0.01 0.05 -0.04 1.22 1.29 2a55A12 THR 103 H 0.13 -0.04 -0.81 -0.55 8.28 7.01 2a55A12 THR 103 HA 0.08 0.16 0.79 -0.75 4.39 4.66 2a55A12 THR 103 HB 0.07 -0.02 -0.07 -0.04 4.32 4.26 2a55A12 THR 103 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 2a55A12 SER 104 H 0.10 0.02 -0.02 -0.55 8.46 8.01 2a55A12 SER 104 HA 0.24 0.12 0.73 -0.75 4.49 4.82 2a55A12 SER 104 HB2 0.42 0.15 -0.19 -0.04 3.95 4.29 2a55A12 SER 104 HB3 0.06 -0.08 0.16 -0.04 3.93 4.03 2a55A12 ARG 105 H 0.31 0.16 0.14 -0.55 8.46 8.51 2a55A12 ARG 105 HA 0.13 0.48 1.00 -0.75 4.34 5.19 2a55A12 ARG 105 HB2 0.11 -0.01 0.01 -0.04 1.90 1.97 2a55A12 ARG 105 HB3 0.00 0.02 0.00 -0.04 1.80 1.79 2a55A12 ARG 105 HG2 0.04 0.03 -0.17 -0.04 1.67 1.54 2a55A12 ARG 105 HG3 0.10 -0.08 -0.16 -0.04 1.67 1.49 2a55A12 ARG 105 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 2a55A12 ARG 105 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 2a55A12 CYS 106 H -0.17 0.17 0.27 -0.55 8.50 8.23 2a55A12 CYS 106 HA -0.51 0.14 0.97 -0.75 4.58 4.43 2a55A12 CYS 106 HB2 -0.72 0.08 -0.08 -0.04 2.97 2.20 2a55A12 CYS 106 HB3 -0.36 -0.37 0.20 -0.04 2.97 2.40 2a55A12 GLU 107 H -0.03 0.57 0.36 -0.55 8.60 8.95 2a55A12 GLU 107 HA 0.39 0.18 0.95 -0.75 4.29 5.06 2a55A12 GLU 107 HB2 0.13 -0.06 0.14 -0.04 2.09 2.26 2a55A12 GLU 107 HB3 0.10 -0.01 -0.09 -0.04 1.99 1.95 2a55A12 GLU 107 HG2 0.11 0.08 -0.16 -0.04 2.34 2.33 2a55A12 GLU 107 HG3 0.08 -0.12 -0.28 -0.04 2.34 1.98 2a55A12 VAL 108 H 0.14 0.24 0.17 -0.55 8.24 8.24 2a55A12 VAL 108 HA -0.04 -0.15 1.08 -0.75 4.13 4.26 2a55A12 VAL 108 HB -0.25 0.04 0.06 -0.04 2.12 1.93 2a55A12 VAL 108 HG13 -0.15 -0.04 -0.30 -0.04 0.97 0.45 2a55A12 VAL 108 HG23 -0.51 0.03 -0.21 -0.04 0.95 0.22 2a55A12 GLN 109 H -0.02 0.14 0.03 -0.55 8.47 8.07 2a55A12 GLN 109 HA -0.01 0.22 0.85 -0.75 4.36 4.67 2a55A12 GLN 109 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 2a55A12 GLN 109 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2a55A12 GLN 109 HG2 0.03 0.09 -0.12 -0.04 2.40 2.36 2a55A12 GLN 109 HG3 0.03 -0.16 -0.49 -0.04 2.39 1.73 2a55A12 GLN 109 HE21 0.07 -0.05 -0.20 -0.04 6.97 6.75 2a55A12 GLN 109 HE22 0.07 0.10 -0.11 -0.04 7.69 7.71 2a55A12 ASP 110 H -0.01 0.20 0.07 -0.55 8.40 8.11 2a55A12 ASP 110 HA -0.02 0.07 0.39 -0.75 4.63 4.32 2a55A12 ASP 110 HB2 -0.01 0.11 0.05 -0.04 2.71 2.83 2a55A12 ASP 110 HB3 -0.02 0.06 0.08 -0.04 2.70 2.79 2a55A12 ARG 111 H -0.03 0.15 0.44 -0.55 8.46 8.47 2a55A12 ARG 111 HA -0.06 0.07 0.30 -0.75 4.34 3.89 2a55A12 ARG 111 HB2 -0.05 0.02 0.18 -0.04 1.90 2.01 2a55A12 ARG 111 HB3 -0.04 0.18 -0.15 -0.04 1.80 1.75 2a55A12 ARG 111 HG2 -0.03 0.05 -0.24 -0.04 1.67 1.40 2a55A12 ARG 111 HG3 -0.03 0.01 -0.06 -0.04 1.67 1.55 2a55A12 ARG 111 HD2 -0.02 0.04 -0.24 -0.04 3.22 2.96 2a55A12 ARG 111 HD3 -0.02 -0.12 -0.12 -0.04 3.22 2.92 2a55A12 GLY 112 H -0.04 0.23 0.28 -0.55 8.43 8.35 2a55A12 GLY 112 HA2 -0.04 0.25 0.93 -0.51 4.01 4.64 2a55A12 GLY 112 HA3 -0.02 0.00 0.41 -0.51 4.01 3.89 2a55A12 VAL 113 H -0.08 -0.02 -0.05 -0.55 8.24 7.54 2a55A12 VAL 113 HA -0.08 -0.26 0.64 -0.75 4.13 3.67 2a55A12 VAL 113 HB -0.13 -0.04 0.06 -0.04 2.12 1.97 2a55A12 VAL 113 HG13 -0.07 0.02 -0.37 -0.04 0.97 0.52 2a55A12 VAL 113 HG23 -0.11 0.17 -0.12 -0.04 0.95 0.85 2a55A12 GLY 114 H -0.00 0.41 -0.02 -0.55 8.43 8.28 2a55A12 GLY 114 HA2 0.05 0.25 0.99 -0.51 4.01 4.79 2a55A12 GLY 114 HA3 0.06 -0.05 0.14 -0.51 4.01 3.65 2a55A12 TRP 115 H 0.23 0.17 0.13 -0.55 7.97 7.96 2a55A12 TRP 115 HA 0.06 0.10 0.84 -0.75 4.62 4.87 2a55A12 TRP 115 HB2 0.02 -0.00 0.09 -0.04 3.23 3.30 2a55A12 TRP 115 HB3 0.02 0.01 -0.14 -0.04 3.23 3.07 2a55A12 TRP 115 HD1 0.02 -0.05 -0.05 -0.04 7.22 7.09 2a55A12 TRP 115 HE1 0.01 0.46 -0.15 -0.04 10.20 10.48 2a55A12 TRP 115 HE3 0.06 -0.30 0.20 -0.04 7.59 7.51 2a55A12 TRP 115 HZ2 -0.01 -0.04 -0.13 -0.04 7.44 7.22 2a55A12 TRP 115 HZ3 0.05 -0.13 -0.64 -0.04 7.13 6.36 2a55A12 TRP 115 HH2 -0.01 0.03 -0.21 -0.04 7.19 6.97 2a55A12 SER 116 H 0.77 0.42 0.30 -0.55 8.46 9.40 2a55A12 SER 116 HA 0.22 0.02 0.41 -0.75 4.49 4.39 2a55A12 SER 116 HB2 0.39 -0.01 0.27 -0.04 3.95 4.55 2a55A12 SER 116 HB3 0.20 -0.03 0.06 -0.04 3.93 4.12 2a55A12 HIS 117 H 0.28 0.12 -0.04 -0.55 8.41 8.22 2a55A12 HIS 117 HA -0.04 0.09 0.38 -0.75 4.63 4.31 2a55A12 HIS 117 HB2 0.01 0.12 -0.15 -0.04 3.26 3.20 2a55A12 HIS 117 HB3 -0.03 -0.03 -0.05 -0.04 3.20 3.04 2a55A12 HIS 117 HD2 -0.04 -0.03 0.07 -0.04 6.97 6.93 2a55A12 HIS 117 HE1 -0.18 -0.04 -0.10 -0.04 7.75 7.38 2a55A12 PRO 118 HA -0.63 0.07 0.48 -0.51 4.44 3.86 2a55A12 PRO 118 HB2 -0.35 -0.14 0.23 -0.04 2.28 1.98 2a55A12 PRO 118 HB3 -0.39 0.01 0.11 -0.04 2.02 1.70 2a55A12 PRO 118 HG2 -0.51 0.18 -0.00 -0.04 2.03 1.65 2a55A12 PRO 118 HG3 -0.31 0.00 0.06 -0.04 2.03 1.74 2a55A12 PRO 118 HD2 -1.41 0.14 0.10 -0.04 3.68 2.47 2a55A12 PRO 118 HD3 -0.36 0.09 0.09 -0.04 3.65 3.43 2a55A12 LEU 119 H -0.32 0.08 0.06 -0.55 8.37 7.64 2a55A12 LEU 119 HA -0.64 0.03 0.24 -0.75 4.35 3.23 2a55A12 LEU 119 HB2 -0.21 0.04 -0.03 -0.04 1.64 1.39 2a55A12 LEU 119 HB3 -0.21 -0.05 -0.06 -0.04 1.64 1.27 2a55A12 LEU 119 HG -0.10 0.07 -0.31 -0.04 1.64 1.26 2a55A12 LEU 119 HD13 -0.06 -0.03 -0.27 -0.04 0.93 0.53 2a55A12 LEU 119 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.65 2a55A12 PRO 120 HA -0.09 0.18 0.49 -0.51 4.44 4.51 2a55A12 PRO 120 HB2 -0.19 -0.29 -0.09 -0.04 2.28 1.67 2a55A12 PRO 120 HB3 -0.32 0.03 -0.07 -0.04 2.02 1.62 2a55A12 PRO 120 HG2 -0.25 0.01 -0.20 -0.04 2.03 1.56 2a55A12 PRO 120 HG3 -0.48 0.01 -0.11 -0.04 2.03 1.40 2a55A12 PRO 120 HD2 -0.40 0.04 -0.05 -0.04 3.68 3.22 2a55A12 PRO 120 HD3 -1.54 0.20 0.04 -0.04 3.65 2.31 2a55A12 GLN 121 H -0.16 0.07 0.06 -0.55 8.47 7.89 2a55A12 GLN 121 HA -0.11 0.15 0.86 -0.75 4.36 4.50 2a55A12 GLN 121 HB2 -0.08 0.02 -0.06 -0.04 2.15 1.99 2a55A12 GLN 121 HB3 -0.14 0.04 0.24 -0.04 2.02 2.12 2a55A12 GLN 121 HG2 -0.11 -0.03 -0.27 -0.04 2.40 1.95 2a55A12 GLN 121 HG3 -0.07 0.02 -0.00 -0.04 2.39 2.30 2a55A12 GLN 121 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2a55A12 GLN 121 HE22 -0.04 -0.01 -0.09 -0.04 7.69 7.51 2a55A12 CYS 122 H -0.09 0.21 0.03 -0.55 8.50 8.11 2a55A12 CYS 122 HA -0.13 0.38 0.99 -0.75 4.58 5.06 2a55A12 CYS 122 HB2 -0.08 0.07 0.15 -0.04 2.97 3.06 2a55A12 CYS 122 HB3 -0.01 0.02 0.03 -0.04 2.97 2.97 2a55A12 GLU 123 H -0.27 0.45 0.23 -0.55 8.60 8.46 2a55A12 GLU 123 HA 0.21 0.11 0.92 -0.75 4.29 4.78 2a55A12 GLU 123 HB2 -0.04 -0.01 -0.11 -0.04 2.09 1.89 2a55A12 GLU 123 HB3 -0.20 0.01 0.03 -0.04 1.99 1.79 2a55A12 GLU 123 HG2 0.10 0.34 -0.13 -0.04 2.34 2.62 2a55A12 GLU 123 HG3 0.06 -0.09 0.08 -0.04 2.34 2.35 2a55A12 ILE 124 H -0.11 0.09 0.13 -0.55 8.25 7.82 2a55A12 ILE 124 HA -0.67 0.25 0.45 -0.75 4.18 3.44 2a55A12 ILE 124 HB -1.56 0.01 -0.01 -0.04 1.89 0.29 2a55A12 ILE 124 HG12 -0.37 -0.48 0.01 -0.04 1.49 0.61 2a55A12 ILE 124 HG13 -0.68 0.09 -0.04 -0.04 1.21 0.54 2a55A12 ILE 124 HG23 -0.13 0.03 -0.15 -0.04 0.93 0.64 2a55A12 ILE 124 HD13 -0.46 0.01 -0.16 -0.04 0.88 0.22 2a55A12 LEU 125 H -0.21 0.61 0.37 -0.55 8.37 8.59 2a55A12 LEU 125 HA -0.11 0.13 0.60 -0.75 4.35 4.22 2a55A12 LEU 125 HB2 -0.13 -0.06 0.12 -0.04 1.64 1.54 2a55A12 LEU 125 HB3 -0.16 -0.03 0.16 -0.04 1.64 1.57 2a55A12 LEU 125 HG 0.00 0.25 0.03 -0.04 1.64 1.88 2a55A12 LEU 125 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 2a55A12 LEU 125 HD23 -0.38 -0.00 -0.02 -0.04 0.89 0.44 2a55A12 GLU 126 H -0.27 -0.03 -0.32 -0.55 8.60 7.44 2a55A12 GLU 126 HA -0.39 0.23 0.80 -0.75 4.29 4.17 2a55A12 GLU 126 HB2 -0.17 -0.00 -0.10 -0.04 2.09 1.78 2a55A12 GLU 126 HB3 -0.22 0.06 0.14 -0.04 1.99 1.94 2a55A12 GLU 126 HG2 -0.07 0.03 0.07 -0.04 2.34 2.33 2a55A12 GLU 126 HG3 -0.04 -0.12 0.16 -0.04 2.34 2.30 2a55A12 HIS 127 H -0.13 0.22 0.17 -0.55 8.41 8.13 2a55A12 HIS 127 HA 0.03 0.22 0.82 -0.75 4.63 4.94 2a55A12 HIS 127 HB2 0.12 0.04 0.02 -0.04 3.26 3.40 2a55A12 HIS 127 HB3 0.20 -0.10 0.15 -0.04 3.20 3.40 2a55A12 HIS 127 HD2 0.12 0.01 -0.00 -0.04 6.97 7.05 2a55A12 HIS 127 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2a55A12 HIS 128 H 0.07 0.17 0.14 -0.55 8.41 8.25 2a55A12 HIS 128 HA 0.02 0.25 0.84 -0.75 4.63 4.99 2a55A12 HIS 128 HB2 -0.07 0.00 0.06 -0.04 3.26 3.22 2a55A12 HIS 128 HB3 0.01 0.04 0.17 -0.04 3.20 3.37 2a55A12 HIS 128 HD2 -0.04 -0.02 -0.14 -0.04 6.97 6.73 2a55A12 HIS 128 HE1 0.28 0.01 -0.06 -0.04 7.75 7.94 2a55A12 HIS 129 H 0.07 0.00 -0.12 -0.55 8.41 7.82 2a55A12 HIS 129 HA 0.12 0.08 0.48 -0.75 4.63 4.55 2a55A12 HIS 129 HB2 0.05 -0.00 0.16 -0.04 3.26 3.43 2a55A12 HIS 129 HB3 0.04 0.03 0.05 -0.04 3.20 3.28 2a55A12 HIS 129 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 2a55A12 HIS 129 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 2a55A12 HIS 130 H 0.21 0.40 0.34 -0.55 8.41 8.82 2a55A12 HIS 130 HA 0.11 -0.01 0.54 -0.75 4.63 4.51 2a55A12 HIS 130 HB2 0.06 0.12 -0.19 -0.04 3.26 3.21 2a55A12 HIS 130 HB3 0.07 0.06 -0.16 -0.04 3.20 3.12 2a55A12 HIS 130 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 2a55A12 HIS 130 HE1 -0.02 0.03 -0.18 -0.04 7.75 7.53 2a55A12 HIS 131 H -0.36 -0.07 0.16 -0.55 8.41 7.59 2a55A12 HIS 131 HA 0.04 0.21 0.74 -0.75 4.63 4.87 2a55A12 HIS 131 HB2 0.02 0.06 -0.16 -0.04 3.26 3.14 2a55A12 HIS 131 HB3 -0.02 -0.07 -0.00 -0.04 3.20 3.07 2a55A12 HIS 131 HD2 0.04 0.04 0.08 -0.04 6.97 7.09 2a55A12 HIS 131 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 2a55A12 HIS 132 H -0.21 -0.09 0.11 -0.55 8.41 7.68 2a55A12 HIS 132 HA -0.17 0.19 0.37 -0.75 4.63 4.27 2a55A12 HIS 132 HB2 -0.07 0.15 -0.21 -0.04 3.26 3.09 2a55A12 HIS 132 HB3 0.01 -0.02 -0.02 -0.04 3.20 3.12 2a55A12 HIS 132 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 2a55A12 HIS 132 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72