============================================================================= 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 11.268 -2.138 -4.233 -99.200 -91.000 PHE 24 1.000 25.035 5.812 0.033 -99.200 -91.000 TYR 32 0.840 15.847 3.933 -0.915 -99.200 -91.000 TYR 38 0.840 4.865 0.988 -3.509 -99.200 -91.000 HIS 42 0.900 5.135 -6.537 10.120 -99.200 -91.000 TRP 55 1.040 23.085 -1.067 -3.406 -99.200 -91.000 TRP6 55 1.020 23.517 0.096 -1.405 -99.200 -91.000 TYR 57 0.840 16.342 -4.657 -2.023 -99.200 -91.000 PHE 60 1.000 11.549 -1.728 1.056 -99.200 -91.000 TYR 63 0.840 0.720 0.636 -4.178 -99.200 -91.000 HIS 68 0.900 -14.180 3.877 -6.117 -99.200 -91.000 PHE 85 1.000 -4.365 -5.920 3.646 -99.200 -91.000 PHE 91 1.000 -20.428 0.545 1.062 -99.200 -91.000 PHE 97 1.000 -33.674 5.554 -2.973 -99.200 -91.000 PHE 98 1.000 -33.729 -0.395 4.077 -99.200 -91.000 TRP 116 1.040 -13.205 -4.159 -2.710 -99.200 -91.000 TRP6 116 1.020 -13.275 -3.499 -0.444 -99.200 -91.000 HIS 118 0.900 -21.131 -7.640 -0.202 -99.200 -91.000 HIS 128 0.900 -44.409 -1.557 1.083 -99.200 -91.000 HIS 129 0.900 -45.599 7.068 -4.126 -99.200 -91.000 HIS 130 0.900 -41.313 1.600 -8.868 -99.200 -91.000 HIS 131 0.900 -45.517 0.071 -10.075 -99.200 -91.000 HIS 132 0.900 -50.478 4.573 -12.554 -99.200 -91.000 HIS 133 0.900 -54.988 5.372 -5.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A17 MET 0 HA -0.03 -0.01 0.15 -0.75 4.52 3.87 2a55A17 MET 0 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 2a55A17 MET 0 HB3 -0.02 -0.03 0.12 -0.04 2.03 2.06 2a55A17 MET 0 HG2 -0.01 0.01 0.04 -0.04 2.63 2.62 2a55A17 MET 0 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 2a55A17 MET 0 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 2a55A17 ASN 1 H -0.02 0.33 0.11 -0.55 8.53 8.40 2a55A17 ASN 1 HA -0.06 0.17 0.86 -0.75 4.76 4.97 2a55A17 ASN 1 HB2 0.01 0.09 0.05 -0.04 2.88 2.99 2a55A17 ASN 1 HB3 0.04 -0.17 0.02 -0.04 2.79 2.65 2a55A17 ASN 1 HD21 -0.00 -0.00 -0.13 -0.04 7.03 6.85 2a55A17 ASN 1 HD22 -0.00 0.08 -0.14 -0.04 7.74 7.64 2a55A17 CYS 2 H -0.23 0.23 0.06 -0.55 8.50 8.01 2a55A17 CYS 2 HA -0.23 0.02 0.59 -0.75 4.58 4.20 2a55A17 CYS 2 HB2 -1.44 0.07 -0.06 -0.04 2.97 1.50 2a55A17 CYS 2 HB3 -1.09 -0.01 -0.37 -0.04 2.97 1.47 2a55A17 GLY 3 H 0.05 -0.19 -0.30 -0.55 8.43 7.44 2a55A17 GLY 3 HA2 0.15 -0.02 0.30 -0.51 4.01 3.93 2a55A17 GLY 3 HA3 0.18 0.24 0.65 -0.51 4.01 4.57 2a55A17 PRO 4 HA 0.33 0.14 0.37 -0.51 4.44 4.78 2a55A17 PRO 4 HB2 0.12 -0.03 0.02 -0.04 2.28 2.34 2a55A17 PRO 4 HB3 0.13 0.02 0.08 -0.04 2.02 2.22 2a55A17 PRO 4 HG2 0.11 -0.03 0.09 -0.04 2.03 2.15 2a55A17 PRO 4 HG3 0.14 0.10 0.16 -0.04 2.03 2.40 2a55A17 PRO 4 HD2 0.15 0.09 0.18 -0.04 3.68 4.06 2a55A17 PRO 4 HD3 0.15 0.03 0.19 -0.04 3.65 3.98 2a55A17 PRO 5 HA -1.22 0.05 0.33 -0.51 4.44 3.10 2a55A17 PRO 5 HB2 -0.42 -0.00 0.10 -0.04 2.28 1.92 2a55A17 PRO 5 HB3 -1.03 -0.05 0.03 -0.04 2.02 0.93 2a55A17 PRO 5 HG2 -0.96 -0.02 -0.01 -0.04 2.03 0.99 2a55A17 PRO 5 HG3 -1.16 0.02 -0.02 -0.04 2.03 0.84 2a55A17 PRO 5 HD2 0.04 0.07 0.09 -0.04 3.68 3.83 2a55A17 PRO 5 HD3 0.32 0.11 0.02 -0.04 3.65 4.07 2a55A17 PRO 6 HA -0.05 0.06 0.33 -0.51 4.44 4.27 2a55A17 PRO 6 HB2 -0.06 0.06 -0.02 -0.04 2.28 2.22 2a55A17 PRO 6 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2a55A17 PRO 6 HG2 -0.23 -0.03 -0.06 -0.04 2.03 1.67 2a55A17 PRO 6 HG3 0.08 0.03 0.06 -0.04 2.03 2.16 2a55A17 PRO 6 HD2 -1.15 -0.02 0.16 -0.04 3.68 2.63 2a55A17 PRO 6 HD3 0.01 0.31 0.16 -0.04 3.65 4.08 2a55A17 THR 7 H -0.05 0.12 0.14 -0.55 8.28 7.95 2a55A17 THR 7 HA -0.09 0.15 0.76 -0.75 4.39 4.46 2a55A17 THR 7 HB -0.01 -0.03 0.11 -0.04 4.32 4.34 2a55A17 THR 7 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 2a55A17 LEU 8 H -0.19 0.24 0.10 -0.55 8.37 7.97 2a55A17 LEU 8 HA -0.12 0.15 0.92 -0.75 4.35 4.55 2a55A17 LEU 8 HB2 -0.65 0.12 0.04 -0.04 1.64 1.11 2a55A17 LEU 8 HB3 -1.28 -0.05 -0.14 -0.04 1.64 0.13 2a55A17 LEU 8 HG -0.42 0.05 -0.33 -0.04 1.64 0.90 2a55A17 LEU 8 HD13 -0.83 -0.03 -0.24 -0.04 0.93 -0.21 2a55A17 LEU 8 HD23 -1.02 0.00 -0.19 -0.04 0.89 -0.36 2a55A17 SER 9 H 0.13 0.25 0.08 -0.55 8.46 8.37 2a55A17 SER 9 HA 0.06 0.11 0.47 -0.75 4.49 4.37 2a55A17 SER 9 HB2 0.13 0.02 0.12 -0.04 3.95 4.18 2a55A17 SER 9 HB3 0.09 0.01 0.08 -0.04 3.93 4.06 2a55A17 PHE 10 H 0.00 -0.04 -0.67 -0.55 8.34 7.07 2a55A17 PHE 10 HA -0.14 0.20 0.79 -0.75 4.62 4.71 2a55A17 PHE 10 HB2 0.01 0.15 0.12 -0.04 3.15 3.39 2a55A17 PHE 10 HB3 0.15 -0.00 -0.08 -0.04 3.06 3.08 2a55A17 PHE 10 HD2 -0.11 -0.04 -0.01 -0.04 7.28 7.07 2a55A17 PHE 10 HE2 -0.41 -0.01 -0.06 -0.04 7.38 6.86 2a55A17 PHE 10 HZ 0.17 0.02 -0.14 -0.04 7.32 7.33 2a55A17 ALA 11 H -0.22 0.27 -0.39 -0.55 8.40 7.52 2a55A17 ALA 11 HA -0.25 0.05 0.30 -0.75 4.34 3.69 2a55A17 ALA 11 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 2a55A17 ALA 12 H -0.07 0.13 0.09 -0.55 8.40 8.00 2a55A17 ALA 12 HA 0.04 0.29 1.01 -0.75 4.34 4.93 2a55A17 ALA 12 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2a55A17 PRO 13 HA -0.92 -0.11 0.44 -0.51 4.44 3.34 2a55A17 PRO 13 HB2 -0.19 0.07 0.01 -0.04 2.28 2.14 2a55A17 PRO 13 HB3 -0.39 -0.07 0.11 -0.04 2.02 1.63 2a55A17 PRO 13 HG2 -0.08 0.10 0.08 -0.04 2.03 2.09 2a55A17 PRO 13 HG3 -0.10 0.10 0.10 -0.04 2.03 2.09 2a55A17 PRO 13 HD2 -0.03 0.13 0.23 -0.04 3.68 3.97 2a55A17 PRO 13 HD3 0.13 0.23 0.23 -0.04 3.65 4.21 2a55A17 MET 14 H -0.39 -0.37 0.36 -0.55 8.47 7.52 2a55A17 MET 14 HA -0.13 0.21 0.61 -0.75 4.52 4.45 2a55A17 MET 14 HB2 -0.15 0.10 -0.27 -0.04 2.15 1.79 2a55A17 MET 14 HB3 -0.14 0.01 -0.05 -0.04 2.03 1.80 2a55A17 MET 14 HG2 -0.08 0.07 0.15 -0.04 2.63 2.73 2a55A17 MET 14 HG3 -0.08 0.01 0.01 -0.04 2.56 2.45 2a55A17 MET 14 HE3 -0.08 0.00 -0.13 -0.04 2.10 1.85 2a55A17 ASP 15 H -0.27 -0.33 0.34 -0.55 8.40 7.59 2a55A17 ASP 15 HA -0.09 0.28 0.84 -0.75 4.63 4.91 2a55A17 ASP 15 HB2 -0.10 0.06 -0.14 -0.04 2.71 2.49 2a55A17 ASP 15 HB3 -0.12 -0.00 -0.05 -0.04 2.70 2.48 2a55A17 ILE 16 H -0.27 -0.23 0.21 -0.55 8.25 7.41 2a55A17 ILE 16 HA -0.09 0.22 0.50 -0.75 4.18 4.05 2a55A17 ILE 16 HB -0.40 0.09 0.11 -0.04 1.89 1.65 2a55A17 ILE 16 HG12 -0.16 -0.11 -0.35 -0.04 1.49 0.82 2a55A17 ILE 16 HG13 -0.03 0.16 -0.37 -0.04 1.21 0.93 2a55A17 ILE 16 HG23 -0.72 -0.06 0.17 -0.04 0.93 0.28 2a55A17 ILE 16 HD13 -0.28 0.02 -0.05 -0.04 0.88 0.53 2a55A17 THR 17 H -0.07 -0.11 -0.59 -0.55 8.28 6.95 2a55A17 THR 17 HA -0.02 -0.02 0.24 -0.75 4.39 3.83 2a55A17 THR 17 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 2a55A17 THR 17 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.11 2a55A17 LEU 18 H -0.02 0.09 -0.05 -0.55 8.37 7.85 2a55A17 LEU 18 HA 0.07 0.19 0.47 -0.75 4.35 4.31 2a55A17 LEU 18 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.68 2a55A17 LEU 18 HB3 0.00 0.07 0.17 -0.04 1.64 1.85 2a55A17 LEU 18 HG -0.03 0.02 0.01 -0.04 1.64 1.60 2a55A17 LEU 18 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 2a55A17 LEU 18 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.59 2a55A17 THR 19 H 0.04 0.55 0.10 -0.55 8.28 8.43 2a55A17 THR 19 HA 0.00 0.19 0.89 -0.75 4.39 4.72 2a55A17 THR 19 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 2a55A17 THR 19 HG23 -0.00 -0.04 -0.29 -0.04 1.22 0.85 2a55A17 GLU 20 H 0.01 0.08 0.23 -0.55 8.60 8.37 2a55A17 GLU 20 HA -0.05 0.22 0.90 -0.75 4.29 4.60 2a55A17 GLU 20 HB2 -0.39 0.13 0.12 -0.04 2.09 1.91 2a55A17 GLU 20 HB3 -0.23 -0.24 0.28 -0.04 1.99 1.75 2a55A17 GLU 20 HG2 -0.10 -0.07 -0.26 -0.04 2.34 1.86 2a55A17 GLU 20 HG3 -0.19 0.04 0.03 -0.04 2.34 2.18 2a55A17 THR 21 H -0.09 -0.02 0.23 -0.55 8.28 7.86 2a55A17 THR 21 HA 0.18 0.23 0.81 -0.75 4.39 4.86 2a55A17 THR 21 HB 0.06 -0.01 -0.04 -0.04 4.32 4.28 2a55A17 THR 21 HG23 0.09 0.01 0.08 -0.04 1.22 1.36 2a55A17 ARG 22 H -0.15 -0.09 0.22 -0.55 8.46 7.89 2a55A17 ARG 22 HA 0.26 0.22 0.82 -0.75 4.34 4.88 2a55A17 ARG 22 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.85 2a55A17 ARG 22 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 2a55A17 ARG 22 HG2 0.08 0.08 -0.11 -0.04 1.67 1.67 2a55A17 ARG 22 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.35 2a55A17 ARG 22 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2a55A17 ARG 22 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 2a55A17 PHE 23 H 0.32 0.11 -0.04 -0.55 8.34 8.18 2a55A17 PHE 23 HA 0.10 0.11 0.77 -0.75 4.62 4.85 2a55A17 PHE 23 HB2 0.66 -0.01 0.05 -0.04 3.15 3.81 2a55A17 PHE 23 HB3 0.30 0.03 0.02 -0.04 3.06 3.37 2a55A17 PHE 23 HD2 0.21 -0.05 -0.31 -0.04 7.28 7.09 2a55A17 PHE 23 HE2 0.04 0.12 -0.16 -0.04 7.38 7.34 2a55A17 PHE 23 HZ -0.01 0.07 -0.08 -0.04 7.32 7.26 2a55A17 LYS 24 H 0.04 0.10 0.05 -0.55 8.42 8.06 2a55A17 LYS 24 HA -0.00 0.10 0.43 -0.75 4.32 4.09 2a55A17 LYS 24 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2a55A17 LYS 24 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 2a55A17 LYS 24 HG2 0.02 -0.09 0.10 -0.04 1.46 1.45 2a55A17 LYS 24 HG3 0.05 0.09 -0.05 -0.04 1.46 1.50 2a55A17 LYS 24 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 2a55A17 LYS 24 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2a55A17 LYS 24 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2a55A17 LYS 24 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2a55A17 THR 25 H -0.03 0.16 0.24 -0.55 8.28 8.10 2a55A17 THR 25 HA -0.07 0.09 0.57 -0.75 4.39 4.22 2a55A17 THR 25 HB -0.03 0.01 0.14 -0.04 4.32 4.41 2a55A17 THR 25 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.92 2a55A17 GLY 26 H 0.01 0.41 0.28 -0.55 8.43 8.58 2a55A17 GLY 26 HA2 0.04 -0.01 0.41 -0.51 4.01 3.94 2a55A17 GLY 26 HA3 0.03 0.05 0.44 -0.51 4.01 4.03 2a55A17 THR 27 H 0.08 0.26 -1.10 -0.55 8.28 6.96 2a55A17 THR 27 HA 0.12 0.01 0.36 -0.75 4.39 4.12 2a55A17 THR 27 HB 0.18 0.24 -0.06 -0.04 4.32 4.64 2a55A17 THR 27 HG23 0.37 -0.10 -0.16 -0.04 1.22 1.29 2a55A17 THR 28 H 0.13 0.15 0.15 -0.55 8.28 8.17 2a55A17 THR 28 HA 0.14 0.31 0.88 -0.75 4.39 4.97 2a55A17 THR 28 HB 0.06 -0.07 0.08 -0.04 4.32 4.35 2a55A17 THR 28 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 2a55A17 LEU 29 H 0.05 0.29 0.12 -0.55 8.37 8.28 2a55A17 LEU 29 HA -0.07 0.18 0.55 -0.75 4.35 4.26 2a55A17 LEU 29 HB2 0.03 -0.02 0.12 -0.04 1.64 1.72 2a55A17 LEU 29 HB3 -0.35 -0.24 0.18 -0.04 1.64 1.19 2a55A17 LEU 29 HG -0.24 0.07 -0.09 -0.04 1.64 1.34 2a55A17 LEU 29 HD13 -0.11 0.00 -0.10 -0.04 0.93 0.68 2a55A17 LEU 29 HD23 -0.50 0.00 -0.01 -0.04 0.89 0.34 2a55A17 LYS 30 H -0.30 -0.07 0.08 -0.55 8.42 7.57 2a55A17 LYS 30 HA -0.11 0.33 0.82 -0.75 4.32 4.61 2a55A17 LYS 30 HB2 -0.12 0.13 -0.17 -0.04 1.87 1.68 2a55A17 LYS 30 HB3 -0.21 -0.46 0.15 -0.04 1.79 1.23 2a55A17 LYS 30 HG2 -0.14 0.07 -0.21 -0.04 1.46 1.14 2a55A17 LYS 30 HG3 -0.11 0.13 0.03 -0.04 1.46 1.47 2a55A17 LYS 30 HD2 -0.10 -0.11 -0.12 -0.04 1.69 1.31 2a55A17 LYS 30 HD3 -0.08 0.03 -0.07 -0.04 1.68 1.52 2a55A17 LYS 30 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 2a55A17 LYS 30 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2a55A17 TYR 31 H -0.37 -0.26 0.16 -0.55 8.29 7.27 2a55A17 TYR 31 HA -0.22 0.13 0.26 -0.75 4.56 3.98 2a55A17 TYR 31 HB2 -0.44 0.36 0.03 -0.04 3.06 2.97 2a55A17 TYR 31 HB3 -0.34 0.05 -0.09 -0.04 2.98 2.56 2a55A17 TYR 31 HD2 -0.28 -0.02 -0.47 -0.04 7.15 6.34 2a55A17 TYR 31 HE2 -0.34 0.03 -0.04 -0.04 6.85 6.46 2a55A17 THR 32 H -0.08 0.57 0.26 -0.55 8.28 8.48 2a55A17 THR 32 HA -0.12 0.21 0.67 -0.75 4.39 4.40 2a55A17 THR 32 HB -0.07 0.01 0.13 -0.04 4.32 4.35 2a55A17 THR 32 HG23 -0.09 0.09 0.01 -0.04 1.22 1.19 2a55A17 CYS 33 H -0.07 0.18 0.05 -0.55 8.50 8.11 2a55A17 CYS 33 HA -0.26 0.05 0.64 -0.75 4.58 4.25 2a55A17 CYS 33 HB2 -0.04 -0.03 0.10 -0.04 2.97 2.97 2a55A17 CYS 33 HB3 -0.01 0.07 0.06 -0.04 2.97 3.05 2a55A17 LEU 34 H -0.01 0.10 -0.01 -0.55 8.37 7.91 2a55A17 LEU 34 HA 0.08 0.04 0.31 -0.75 4.35 4.03 2a55A17 LEU 34 HB2 0.55 0.02 -0.05 -0.04 1.64 2.11 2a55A17 LEU 34 HB3 0.21 0.06 0.05 -0.04 1.64 1.92 2a55A17 LEU 34 HG 0.18 -0.06 0.01 -0.04 1.64 1.74 2a55A17 LEU 34 HD13 0.32 0.03 -0.01 -0.04 0.93 1.23 2a55A17 LEU 34 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 2a55A17 PRO 35 HA -0.02 0.03 0.40 -0.51 4.44 4.34 2a55A17 PRO 35 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 2a55A17 PRO 35 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 2a55A17 PRO 35 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 2a55A17 PRO 35 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 2a55A17 PRO 35 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 2a55A17 PRO 35 HD3 0.03 0.13 0.17 -0.04 3.65 3.94 2a55A17 GLY 36 H -0.12 0.18 0.15 -0.55 8.43 8.10 2a55A17 GLY 36 HA2 -0.09 0.02 0.31 -0.51 4.01 3.74 2a55A17 GLY 36 HA3 -0.20 0.21 0.78 -0.51 4.01 4.29 2a55A17 TYR 37 H -0.56 0.68 -0.17 -0.55 8.29 7.69 2a55A17 TYR 37 HA -0.61 -0.04 0.32 -0.75 4.56 3.48 2a55A17 TYR 37 HB2 -0.25 0.30 -0.11 -0.04 3.06 2.96 2a55A17 TYR 37 HB3 -0.07 -0.07 0.00 -0.04 2.98 2.80 2a55A17 TYR 37 HD2 0.03 0.06 -0.21 -0.04 7.15 6.99 2a55A17 TYR 37 HE2 0.26 0.02 -0.05 -0.04 6.85 7.04 2a55A17 VAL 38 H -0.05 0.11 0.50 -0.55 8.24 8.25 2a55A17 VAL 38 HA 0.04 0.10 0.64 -0.75 4.13 4.15 2a55A17 VAL 38 HB 0.01 -0.15 0.20 -0.04 2.12 2.13 2a55A17 VAL 38 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 2a55A17 VAL 38 HG23 0.17 0.02 0.07 -0.04 0.95 1.17 2a55A17 ARG 39 H 0.03 0.18 0.22 -0.55 8.46 8.34 2a55A17 ARG 39 HA 0.07 0.23 0.90 -0.75 4.34 4.79 2a55A17 ARG 39 HB2 0.10 0.04 -0.21 -0.04 1.90 1.79 2a55A17 ARG 39 HB3 0.09 0.01 -0.12 -0.04 1.80 1.74 2a55A17 ARG 39 HG2 -0.03 0.02 0.10 -0.04 1.67 1.72 2a55A17 ARG 39 HG3 -0.13 -0.13 -0.19 -0.04 1.67 1.18 2a55A17 ARG 39 HD2 0.02 0.08 0.01 -0.04 3.22 3.29 2a55A17 ARG 39 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2a55A17 SER 40 H 0.03 0.50 0.17 -0.55 8.46 8.62 2a55A17 SER 40 HA -0.05 0.17 0.86 -0.75 4.49 4.71 2a55A17 SER 40 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 2a55A17 SER 40 HB3 0.03 0.11 0.14 -0.04 3.93 4.17 2a55A17 HIS 41 H -0.18 0.07 -0.22 -0.55 8.41 7.53 2a55A17 HIS 41 HA 0.07 0.05 0.26 -0.75 4.63 4.25 2a55A17 HIS 41 HB2 0.05 0.27 0.16 -0.04 3.26 3.70 2a55A17 HIS 41 HB3 0.05 -0.09 0.17 -0.04 3.20 3.28 2a55A17 HIS 41 HD2 0.05 0.06 -0.22 -0.04 6.97 6.81 2a55A17 HIS 41 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.71 2a55A17 SER 42 H 0.20 0.11 0.11 -0.55 8.46 8.34 2a55A17 SER 42 HA 0.10 -0.01 0.40 -0.75 4.49 4.23 2a55A17 SER 42 HB2 0.09 0.06 -0.20 -0.04 3.95 3.86 2a55A17 SER 42 HB3 0.12 0.21 0.20 -0.04 3.93 4.42 2a55A17 THR 43 H 0.18 0.78 -0.08 -0.55 8.28 8.61 2a55A17 THR 43 HA 0.14 0.11 0.45 -0.75 4.39 4.34 2a55A17 THR 43 HB 0.35 0.05 -0.04 -0.04 4.32 4.64 2a55A17 THR 43 HG23 0.17 -0.08 0.15 -0.04 1.22 1.42 2a55A17 GLN 44 H 0.13 0.14 0.13 -0.55 8.47 8.32 2a55A17 GLN 44 HA -0.37 0.05 0.47 -0.75 4.36 3.75 2a55A17 GLN 44 HB2 -0.19 0.06 0.21 -0.04 2.15 2.19 2a55A17 GLN 44 HB3 -0.02 0.09 -0.11 -0.04 2.02 1.94 2a55A17 GLN 44 HG2 0.01 -0.09 -0.20 -0.04 2.40 2.08 2a55A17 GLN 44 HG3 -0.07 0.07 -0.07 -0.04 2.39 2.28 2a55A17 GLN 44 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2a55A17 GLN 44 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.57 2a55A17 THR 45 H 0.15 0.15 0.21 -0.55 8.28 8.24 2a55A17 THR 45 HA -0.14 0.13 0.32 -0.75 4.39 3.93 2a55A17 THR 45 HB -0.07 0.27 0.02 -0.04 4.32 4.50 2a55A17 THR 45 HG23 0.02 -0.04 -0.32 -0.04 1.22 0.85 2a55A17 LEU 46 H 0.01 0.01 0.07 -0.55 8.37 7.91 2a55A17 LEU 46 HA 0.12 0.25 0.85 -0.75 4.35 4.82 2a55A17 LEU 46 HB2 -0.09 -0.03 -0.08 -0.04 1.64 1.40 2a55A17 LEU 46 HB3 0.03 0.06 -0.01 -0.04 1.64 1.69 2a55A17 LEU 46 HG -0.36 -0.14 -0.13 -0.04 1.64 0.97 2a55A17 LEU 46 HD13 -0.74 0.01 -0.12 -0.04 0.93 0.03 2a55A17 LEU 46 HD23 -1.19 0.04 -0.25 -0.04 0.89 -0.55 2a55A17 THR 47 H 0.39 0.37 0.24 -0.55 8.28 8.72 2a55A17 THR 47 HA 0.30 0.35 0.74 -0.75 4.39 5.02 2a55A17 THR 47 HB 0.14 -0.07 -0.06 -0.04 4.32 4.29 2a55A17 THR 47 HG23 0.09 0.07 -0.03 -0.04 1.22 1.32 2a55A17 CYS 48 H 0.06 0.29 0.13 -0.55 8.50 8.43 2a55A17 CYS 48 HA -0.50 0.14 0.85 -0.75 4.58 4.31 2a55A17 CYS 48 HB2 -0.71 0.10 0.05 -0.04 2.97 2.37 2a55A17 CYS 48 HB3 -0.16 -0.05 0.12 -0.04 2.97 2.83 2a55A17 ASN 49 H -0.16 0.36 0.33 -0.55 8.53 8.52 2a55A17 ASN 49 HA -0.04 0.17 0.80 -0.75 4.76 4.95 2a55A17 ASN 49 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.91 2a55A17 ASN 49 HB3 0.00 0.06 0.08 -0.04 2.79 2.89 2a55A17 ASN 49 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 2a55A17 ASN 49 HD22 -0.02 0.02 -0.13 -0.04 7.74 7.58 2a55A17 SER 50 H -0.03 0.19 0.09 -0.55 8.46 8.16 2a55A17 SER 50 HA -0.05 0.16 0.70 -0.75 4.49 4.54 2a55A17 SER 50 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 2a55A17 SER 50 HB3 -0.02 0.01 0.22 -0.04 3.93 4.10 2a55A17 ASP 51 H -0.08 0.32 -0.28 -0.55 8.40 7.81 2a55A17 ASP 51 HA -0.03 0.16 0.54 -0.75 4.63 4.54 2a55A17 ASP 51 HB2 -0.03 -0.00 -0.30 -0.04 2.71 2.34 2a55A17 ASP 51 HB3 -0.04 -0.03 -0.09 -0.04 2.70 2.50 2a55A17 GLY 52 H -0.10 0.05 0.13 -0.55 8.43 7.96 2a55A17 GLY 52 HA2 -0.15 0.05 0.30 -0.51 4.01 3.70 2a55A17 GLY 52 HA3 -0.07 0.10 0.43 -0.51 4.01 3.95 2a55A17 GLU 53 H -0.13 -0.14 -0.67 -0.55 8.60 7.13 2a55A17 GLU 53 HA -0.05 0.31 0.86 -0.75 4.29 4.67 2a55A17 GLU 53 HB2 0.07 0.01 0.03 -0.04 2.09 2.16 2a55A17 GLU 53 HB3 -0.00 0.14 -0.15 -0.04 1.99 1.94 2a55A17 GLU 53 HG2 -0.02 -0.14 -0.15 -0.04 2.34 1.98 2a55A17 GLU 53 HG3 0.04 0.00 -0.61 -0.04 2.34 1.73 2a55A17 TRP 54 H 0.31 0.22 0.10 -0.55 7.97 8.04 2a55A17 TRP 54 HA 0.10 0.16 0.82 -0.75 4.62 4.94 2a55A17 TRP 54 HB2 0.14 -0.00 0.14 -0.04 3.23 3.47 2a55A17 TRP 54 HB3 0.08 -0.03 -0.02 -0.04 3.23 3.22 2a55A17 TRP 54 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 2a55A17 TRP 54 HE1 0.03 0.40 -0.47 -0.04 10.20 10.12 2a55A17 TRP 54 HE3 0.01 -0.03 -0.30 -0.04 7.59 7.23 2a55A17 TRP 54 HZ2 0.05 0.13 -0.12 -0.04 7.44 7.46 2a55A17 TRP 54 HZ3 -0.02 -0.01 -0.31 -0.04 7.13 6.74 2a55A17 TRP 54 HH2 -0.04 -0.03 -0.10 -0.04 7.19 6.98 2a55A17 VAL 55 H 0.23 0.39 0.37 -0.55 8.24 8.67 2a55A17 VAL 55 HA 0.09 0.14 0.73 -0.75 4.13 4.33 2a55A17 VAL 55 HB 0.08 -0.02 0.13 -0.04 2.12 2.26 2a55A17 VAL 55 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.81 2a55A17 VAL 55 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 2a55A17 TYR 56 H -0.14 0.25 0.19 -0.55 8.29 8.05 2a55A17 TYR 56 HA 0.09 0.04 0.35 -0.75 4.56 4.28 2a55A17 TYR 56 HB2 0.16 0.03 0.17 -0.04 3.06 3.38 2a55A17 TYR 56 HB3 0.16 0.19 0.16 -0.04 2.98 3.45 2a55A17 TYR 56 HD2 0.08 0.13 -0.63 -0.04 7.15 6.70 2a55A17 TYR 56 HE2 0.18 0.03 -0.17 -0.04 6.85 6.85 2a55A17 ASN 57 H 0.27 0.16 0.12 -0.55 8.53 8.53 2a55A17 ASN 57 HA -0.06 0.20 0.86 -0.75 4.76 5.00 2a55A17 ASN 57 HB2 0.13 -0.02 -0.11 -0.04 2.88 2.84 2a55A17 ASN 57 HB3 0.04 0.06 -0.02 -0.04 2.79 2.82 2a55A17 ASN 57 HD21 0.11 -0.03 -0.09 -0.04 7.03 6.98 2a55A17 ASN 57 HD22 0.06 0.03 -0.12 -0.04 7.74 7.66 2a55A17 THR 58 H -0.08 0.15 0.06 -0.55 8.28 7.86 2a55A17 THR 58 HA -0.35 0.08 0.52 -0.75 4.39 3.89 2a55A17 THR 58 HB -0.12 -0.00 0.15 -0.04 4.32 4.30 2a55A17 THR 58 HG23 -0.24 0.02 -0.25 -0.04 1.22 0.72 2a55A17 PHE 59 H -1.12 0.19 0.03 -0.55 8.34 6.90 2a55A17 PHE 59 HA 0.07 0.21 0.48 -0.75 4.62 4.63 2a55A17 PHE 59 HB2 0.04 -0.07 0.18 -0.04 3.15 3.26 2a55A17 PHE 59 HB3 0.06 0.39 -0.05 -0.04 3.06 3.41 2a55A17 PHE 59 HD2 0.07 -0.17 -0.06 -0.04 7.28 7.08 2a55A17 PHE 59 HE2 -0.21 0.13 -0.07 -0.04 7.38 7.19 2a55A17 PHE 59 HZ -0.54 -0.08 -0.16 -0.04 7.32 6.51 2a55A17 CYS 60 H 0.74 0.17 0.04 -0.55 8.50 8.89 2a55A17 CYS 60 HA 0.17 -0.03 0.01 -0.75 4.58 3.98 2a55A17 CYS 60 HB2 0.31 -0.11 -0.23 -0.04 2.97 2.90 2a55A17 CYS 60 HB3 0.14 0.06 -0.04 -0.04 2.97 3.09 2a55A17 ILE 61 H 0.11 0.44 0.38 -0.55 8.25 8.63 2a55A17 ILE 61 HA 0.11 0.04 0.47 -0.75 4.18 4.04 2a55A17 ILE 61 HB -0.01 -0.04 0.10 -0.04 1.89 1.91 2a55A17 ILE 61 HG12 0.01 0.17 0.15 -0.04 1.49 1.78 2a55A17 ILE 61 HG13 -0.02 0.00 -0.28 -0.04 1.21 0.88 2a55A17 ILE 61 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 2a55A17 ILE 61 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.67 2a55A17 TYR 62 H 0.18 0.16 -0.25 -0.55 8.29 7.83 2a55A17 TYR 62 HA -0.07 -0.22 0.49 -0.75 4.56 4.01 2a55A17 TYR 62 HB2 -0.40 0.00 -0.44 -0.04 3.06 2.18 2a55A17 TYR 62 HB3 -0.23 0.12 0.11 -0.04 2.98 2.95 2a55A17 TYR 62 HD2 -1.33 0.04 -0.23 -0.04 7.15 5.59 2a55A17 TYR 62 HE2 -0.27 -0.01 -0.15 -0.04 6.85 6.38 2a55A17 LYS 63 H 0.13 0.32 0.13 -0.55 8.42 8.45 2a55A17 LYS 63 HA -0.02 0.10 0.45 -0.75 4.32 4.09 2a55A17 LYS 63 HB2 -0.20 -0.10 -0.11 -0.04 1.87 1.42 2a55A17 LYS 63 HB3 -0.14 0.18 -0.26 -0.04 1.79 1.54 2a55A17 LYS 63 HG2 -0.15 -0.05 -0.06 -0.04 1.46 1.16 2a55A17 LYS 63 HG3 -0.25 -0.03 -0.07 -0.04 1.46 1.07 2a55A17 LYS 63 HD2 -1.42 0.00 -0.12 -0.04 1.69 0.11 2a55A17 LYS 63 HD3 -0.82 -0.09 -0.13 -0.04 1.68 0.60 2a55A17 LYS 63 HE2 -0.22 0.09 -0.20 -0.04 2.99 2.62 2a55A17 LYS 63 HE3 -0.22 0.03 -0.21 -0.04 2.99 2.55 2a55A17 ARG 64 H -0.04 0.21 0.05 -0.55 8.46 8.13 2a55A17 ARG 64 HA -0.02 0.24 1.01 -0.75 4.34 4.83 2a55A17 ARG 64 HB2 -0.00 0.08 0.08 -0.04 1.90 2.01 2a55A17 ARG 64 HB3 0.09 0.02 -0.05 -0.04 1.80 1.82 2a55A17 ARG 64 HG2 -0.05 -0.10 -0.01 -0.04 1.67 1.47 2a55A17 ARG 64 HG3 -0.04 -0.03 -0.15 -0.04 1.67 1.41 2a55A17 ARG 64 HD2 0.36 -0.00 -0.12 -0.04 3.22 3.41 2a55A17 ARG 64 HD3 -0.19 -0.03 -0.09 -0.04 3.22 2.87 2a55A17 CYS 65 H -0.22 0.29 0.24 -0.55 8.50 8.27 2a55A17 CYS 65 HA -0.35 0.15 0.77 -0.75 4.58 4.39 2a55A17 CYS 65 HB2 -1.20 0.01 0.04 -0.04 2.97 1.77 2a55A17 CYS 65 HB3 -2.15 -0.01 0.05 -0.04 2.97 0.82 2a55A17 ARG 66 H -0.07 0.13 0.13 -0.55 8.46 8.11 2a55A17 ARG 66 HA 0.08 0.02 0.34 -0.75 4.34 4.03 2a55A17 ARG 66 HB2 0.07 0.04 0.11 -0.04 1.90 2.09 2a55A17 ARG 66 HB3 0.21 -0.03 0.05 -0.04 1.80 1.99 2a55A17 ARG 66 HG2 0.10 -0.01 -0.04 -0.04 1.67 1.68 2a55A17 ARG 66 HG3 0.17 0.16 -0.30 -0.04 1.67 1.66 2a55A17 ARG 66 HD2 0.13 -0.30 0.13 -0.04 3.22 3.14 2a55A17 ARG 66 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 2a55A17 HIS 67 H 0.23 0.07 0.13 -0.55 8.41 8.29 2a55A17 HIS 67 HA 0.24 0.09 0.33 -0.75 4.63 4.53 2a55A17 HIS 67 HB2 0.08 0.04 0.12 -0.04 3.26 3.47 2a55A17 HIS 67 HB3 0.09 -0.02 0.11 -0.04 3.20 3.34 2a55A17 HIS 67 HD2 0.09 0.00 -0.03 -0.04 6.97 6.98 2a55A17 HIS 67 HE1 0.05 0.04 -0.16 -0.04 7.75 7.64 2a55A17 PRO 68 HA -0.10 0.03 0.35 -0.51 4.44 4.21 2a55A17 PRO 68 HB2 -0.13 0.08 -0.04 -0.04 2.28 2.15 2a55A17 PRO 68 HB3 -0.15 -0.07 0.04 -0.04 2.02 1.80 2a55A17 PRO 68 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 2a55A17 PRO 68 HG3 -0.22 0.06 0.05 -0.04 2.03 1.87 2a55A17 PRO 68 HD2 -0.22 0.00 0.14 -0.04 3.68 3.56 2a55A17 PRO 68 HD3 0.62 0.25 0.10 -0.04 3.65 4.59 2a55A17 GLY 69 H -0.35 -0.03 -0.56 -0.55 8.43 6.94 2a55A17 GLY 69 HA2 0.32 -0.00 0.20 -0.51 4.01 4.02 2a55A17 GLY 69 HA3 0.08 0.23 0.84 -0.51 4.01 4.65 2a55A17 GLU 70 H 0.08 0.15 0.11 -0.55 8.60 8.39 2a55A17 GLU 70 HA 0.09 0.06 0.55 -0.75 4.29 4.24 2a55A17 GLU 70 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 2a55A17 GLU 70 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 2a55A17 GLU 70 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 2a55A17 GLU 70 HG3 0.03 0.01 -0.04 -0.04 2.34 2.29 2a55A17 LEU 71 H 0.06 0.14 0.02 -0.55 8.37 8.04 2a55A17 LEU 71 HA -0.02 0.18 0.56 -0.75 4.35 4.32 2a55A17 LEU 71 HB2 0.10 0.02 -0.23 -0.04 1.64 1.48 2a55A17 LEU 71 HB3 0.05 -0.05 -0.43 -0.04 1.64 1.17 2a55A17 LEU 71 HG -0.03 0.06 -0.20 -0.04 1.64 1.42 2a55A17 LEU 71 HD13 0.18 -0.04 -0.20 -0.04 0.93 0.82 2a55A17 LEU 71 HD23 -0.08 0.00 -0.48 -0.04 0.89 0.30 2a55A17 ARG 72 H -0.05 0.29 -0.02 -0.55 8.46 8.12 2a55A17 ARG 72 HA -0.03 -0.04 0.47 -0.75 4.34 3.98 2a55A17 ARG 72 HB2 -0.04 0.01 0.05 -0.04 1.90 1.88 2a55A17 ARG 72 HB3 -0.08 0.04 0.12 -0.04 1.80 1.84 2a55A17 ARG 72 HG2 -0.13 0.04 -0.27 -0.04 1.67 1.27 2a55A17 ARG 72 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.48 2a55A17 ARG 72 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.13 2a55A17 ARG 72 HD3 -0.07 0.00 -0.03 -0.04 3.22 3.08 2a55A17 ASN 73 H -0.03 0.10 0.24 -0.55 8.53 8.29 2a55A17 ASN 73 HA 0.03 -0.04 0.34 -0.75 4.76 4.34 2a55A17 ASN 73 HB2 -0.44 0.29 0.20 -0.04 2.88 2.89 2a55A17 ASN 73 HB3 -0.70 -0.08 0.10 -0.04 2.79 2.07 2a55A17 ASN 73 HD21 -0.61 0.12 -0.10 -0.04 7.03 6.40 2a55A17 ASN 73 HD22 -0.26 -0.01 -0.08 -0.04 7.74 7.34 2a55A17 GLY 74 H 0.02 0.28 0.15 -0.55 8.43 8.34 2a55A17 GLY 74 HA2 0.06 0.20 0.66 -0.51 4.01 4.42 2a55A17 GLY 74 HA3 0.02 -0.03 0.06 -0.51 4.01 3.55 2a55A17 GLN 75 H 0.10 0.15 0.23 -0.55 8.47 8.40 2a55A17 GLN 75 HA 0.07 0.14 0.94 -0.75 4.36 4.76 2a55A17 GLN 75 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 2a55A17 GLN 75 HB3 0.04 0.01 -0.08 -0.04 2.02 1.96 2a55A17 GLN 75 HG2 0.06 -0.01 -0.41 -0.04 2.40 2.00 2a55A17 GLN 75 HG3 0.05 -0.01 -0.11 -0.04 2.39 2.27 2a55A17 GLN 75 HE21 0.05 -0.07 -0.10 -0.04 6.97 6.81 2a55A17 GLN 75 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 2a55A17 VAL 76 H 0.06 0.18 0.11 -0.55 8.24 8.04 2a55A17 VAL 76 HA -0.07 0.25 0.90 -0.75 4.13 4.45 2a55A17 VAL 76 HB 0.05 -0.04 0.16 -0.04 2.12 2.25 2a55A17 VAL 76 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.62 2a55A17 VAL 76 HG23 0.14 0.08 -0.11 -0.04 0.95 1.02 2a55A17 GLU 77 H -0.21 0.67 0.10 -0.55 8.60 8.61 2a55A17 GLU 77 HA -0.03 0.04 0.43 -0.75 4.29 3.97 2a55A17 GLU 77 HB2 -0.07 0.02 0.03 -0.04 2.09 2.03 2a55A17 GLU 77 HB3 -0.15 0.02 0.23 -0.04 1.99 2.06 2a55A17 GLU 77 HG2 -0.04 -0.08 -0.05 -0.04 2.34 2.13 2a55A17 GLU 77 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.25 2a55A17 ILE 78 H 0.02 0.45 0.32 -0.55 8.25 8.49 2a55A17 ILE 78 HA 0.03 0.05 0.90 -0.75 4.18 4.40 2a55A17 ILE 78 HB 0.15 0.07 0.16 -0.04 1.89 2.23 2a55A17 ILE 78 HG12 0.01 0.03 -0.35 -0.04 1.49 1.14 2a55A17 ILE 78 HG13 0.15 -0.01 -0.06 -0.04 1.21 1.25 2a55A17 ILE 78 HG23 0.17 -0.02 -0.18 -0.04 0.93 0.86 2a55A17 ILE 78 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 2a55A17 LYS 79 H 0.03 0.02 0.17 -0.55 8.42 8.09 2a55A17 LYS 79 HA 0.03 0.26 0.86 -0.75 4.32 4.72 2a55A17 LYS 79 HB2 0.01 0.05 0.01 -0.04 1.87 1.90 2a55A17 LYS 79 HB3 0.01 0.06 -0.17 -0.04 1.79 1.66 2a55A17 LYS 79 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 2a55A17 LYS 79 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 2a55A17 LYS 79 HD2 -0.00 -0.01 -0.26 -0.04 1.69 1.38 2a55A17 LYS 79 HD3 0.01 -0.25 0.19 -0.04 1.68 1.59 2a55A17 LYS 79 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2a55A17 LYS 79 HE3 -0.03 0.14 0.17 -0.04 2.99 3.23 2a55A17 THR 80 H 0.02 0.08 0.19 -0.55 8.28 8.02 2a55A17 THR 80 HA 0.01 0.21 0.40 -0.75 4.39 4.27 2a55A17 THR 80 HB 0.00 0.08 0.15 -0.04 4.32 4.51 2a55A17 THR 80 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2a55A17 ASP 81 H 0.05 0.03 -0.87 -0.55 8.40 7.07 2a55A17 ASP 81 HA 0.07 0.04 0.17 -0.75 4.63 4.16 2a55A17 ASP 81 HB2 0.04 0.23 -0.23 -0.04 2.71 2.70 2a55A17 ASP 81 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 2a55A17 LEU 82 H 0.04 -0.16 -0.92 -0.55 8.37 6.78 2a55A17 LEU 82 HA -0.02 -0.05 0.20 -0.75 4.35 3.73 2a55A17 LEU 82 HB2 0.02 0.37 0.09 -0.04 1.64 2.07 2a55A17 LEU 82 HB3 -0.16 -0.28 0.30 -0.04 1.64 1.46 2a55A17 LEU 82 HG 0.16 0.22 -0.13 -0.04 1.64 1.84 2a55A17 LEU 82 HD13 0.18 -0.03 -0.06 -0.04 0.93 0.98 2a55A17 LEU 82 HD23 0.18 -0.06 -0.29 -0.04 0.89 0.68 2a55A17 SER 83 H 0.01 0.19 -0.12 -0.55 8.46 7.99 2a55A17 SER 83 HA 0.04 0.17 0.51 -0.75 4.49 4.46 2a55A17 SER 83 HB2 0.01 -0.02 0.20 -0.04 3.95 4.10 2a55A17 SER 83 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2a55A17 PHE 84 H -0.01 0.03 -0.91 -0.55 8.34 6.90 2a55A17 PHE 84 HA -0.15 -0.18 0.26 -0.75 4.62 3.80 2a55A17 PHE 84 HB2 -0.09 0.05 -0.15 -0.04 3.15 2.91 2a55A17 PHE 84 HB3 -0.05 0.24 -0.08 -0.04 3.06 3.13 2a55A17 PHE 84 HD2 -0.06 -0.01 -0.24 -0.04 7.28 6.92 2a55A17 PHE 84 HE2 -0.02 -0.12 -0.06 -0.04 7.38 7.14 2a55A17 PHE 84 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.25 2a55A17 GLY 85 H -0.53 0.25 0.22 -0.55 8.43 7.82 2a55A17 GLY 85 HA2 -0.50 0.05 0.39 -0.51 4.01 3.44 2a55A17 GLY 85 HA3 -0.53 0.17 0.62 -0.51 4.01 3.76 2a55A17 SER 86 H -0.14 -0.03 0.15 -0.55 8.46 7.90 2a55A17 SER 86 HA -0.05 0.24 0.83 -0.75 4.49 4.76 2a55A17 SER 86 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2a55A17 SER 86 HB3 -0.04 0.17 -0.19 -0.04 3.93 3.83 2a55A17 GLN 87 H 0.00 0.21 0.20 -0.55 8.47 8.33 2a55A17 GLN 87 HA 0.08 0.51 1.03 -0.75 4.36 5.22 2a55A17 GLN 87 HB2 0.03 0.02 -0.06 -0.04 2.15 2.09 2a55A17 GLN 87 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2a55A17 GLN 87 HG2 0.00 -0.09 -0.12 -0.04 2.40 2.15 2a55A17 GLN 87 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 2a55A17 GLN 87 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2a55A17 GLN 87 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2a55A17 ILE 88 H 0.02 0.30 0.22 -0.55 8.25 8.25 2a55A17 ILE 88 HA -0.10 0.18 1.08 -0.75 4.18 4.58 2a55A17 ILE 88 HB -0.25 0.08 -0.00 -0.04 1.89 1.68 2a55A17 ILE 88 HG12 0.21 0.08 0.09 -0.04 1.49 1.82 2a55A17 ILE 88 HG13 -0.27 0.02 0.17 -0.04 1.21 1.09 2a55A17 ILE 88 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 2a55A17 ILE 88 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2a55A17 GLU 89 H -0.13 0.10 0.12 -0.55 8.60 8.13 2a55A17 GLU 89 HA -0.13 0.52 0.67 -0.75 4.29 4.60 2a55A17 GLU 89 HB2 -0.07 -0.07 0.16 -0.04 2.09 2.07 2a55A17 GLU 89 HB3 -0.03 0.11 0.13 -0.04 1.99 2.16 2a55A17 GLU 89 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 2a55A17 GLU 89 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 2a55A17 PHE 90 H 0.13 0.20 0.32 -0.55 8.34 8.43 2a55A17 PHE 90 HA -0.01 0.35 1.08 -0.75 4.62 5.29 2a55A17 PHE 90 HB2 -0.03 -0.09 0.04 -0.04 3.15 3.02 2a55A17 PHE 90 HB3 -0.03 -0.12 0.11 -0.04 3.06 2.98 2a55A17 PHE 90 HD2 -0.05 -0.06 -0.10 -0.04 7.28 7.03 2a55A17 PHE 90 HE2 -0.12 -0.01 -0.29 -0.04 7.38 6.92 2a55A17 PHE 90 HZ -0.24 -0.02 -0.22 -0.04 7.32 6.80 2a55A17 SER 91 H 0.19 0.17 0.17 -0.55 8.46 8.44 2a55A17 SER 91 HA 0.09 0.09 0.64 -0.75 4.49 4.56 2a55A17 SER 91 HB2 0.07 -0.10 0.02 -0.04 3.95 3.90 2a55A17 SER 91 HB3 0.06 0.06 -0.06 -0.04 3.93 3.95 2a55A17 CYS 92 H 0.09 0.12 0.06 -0.55 8.50 8.21 2a55A17 CYS 92 HA 0.08 0.18 0.72 -0.75 4.58 4.81 2a55A17 CYS 92 HB2 0.02 -0.12 -0.35 -0.04 2.97 2.48 2a55A17 CYS 92 HB3 0.14 0.04 -0.27 -0.04 2.97 2.84 2a55A17 SER 93 H 0.19 0.28 -0.15 -0.55 8.46 8.23 2a55A17 SER 93 HA 0.11 0.04 0.17 -0.75 4.49 4.05 2a55A17 SER 93 HB2 0.51 0.05 -0.09 -0.04 3.95 4.38 2a55A17 SER 93 HB3 0.15 -0.17 0.08 -0.04 3.93 3.96 2a55A17 GLU 94 H 0.02 0.06 0.10 -0.55 8.60 8.23 2a55A17 GLU 94 HA -0.03 0.12 0.41 -0.75 4.29 4.03 2a55A17 GLU 94 HB2 -0.03 0.02 0.16 -0.04 2.09 2.20 2a55A17 GLU 94 HB3 -0.10 -0.12 0.21 -0.04 1.99 1.93 2a55A17 GLU 94 HG2 -0.12 0.03 -0.18 -0.04 2.34 2.03 2a55A17 GLU 94 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 2a55A17 GLY 95 H -0.43 0.05 -0.01 -0.55 8.43 7.50 2a55A17 GLY 95 HA2 -0.30 0.04 0.34 -0.51 4.01 3.58 2a55A17 GLY 95 HA3 -0.70 -0.00 0.37 -0.51 4.01 3.17 2a55A17 PHE 96 H -0.17 0.59 -1.02 -0.55 8.34 7.18 2a55A17 PHE 96 HA 0.16 0.06 0.56 -0.75 4.62 4.65 2a55A17 PHE 96 HB2 0.02 0.02 -0.26 -0.04 3.15 2.88 2a55A17 PHE 96 HB3 0.02 0.01 -0.46 -0.04 3.06 2.60 2a55A17 PHE 96 HD2 0.03 0.00 -0.29 -0.04 7.28 6.98 2a55A17 PHE 96 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.24 2a55A17 PHE 96 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 2a55A17 PHE 97 H 0.26 0.37 0.23 -0.55 8.34 8.64 2a55A17 PHE 97 HA 0.07 0.20 0.80 -0.75 4.62 4.93 2a55A17 PHE 97 HB2 0.03 -0.09 0.19 -0.04 3.15 3.24 2a55A17 PHE 97 HB3 0.03 0.04 -0.12 -0.04 3.06 2.97 2a55A17 PHE 97 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 2a55A17 PHE 97 HE2 0.00 0.03 -0.07 -0.04 7.38 7.31 2a55A17 PHE 97 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.19 2a55A17 LEU 98 H 0.16 0.13 0.21 -0.55 8.37 8.33 2a55A17 LEU 98 HA -0.15 0.14 0.63 -0.75 4.35 4.21 2a55A17 LEU 98 HB2 0.05 -0.06 0.10 -0.04 1.64 1.69 2a55A17 LEU 98 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 2a55A17 LEU 98 HG 0.07 0.01 -0.06 -0.04 1.64 1.62 2a55A17 LEU 98 HD13 -0.07 0.01 -0.29 -0.04 0.93 0.55 2a55A17 LEU 98 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 2a55A17 ILE 99 H -0.23 0.20 0.18 -0.55 8.25 7.85 2a55A17 ILE 99 HA -0.09 0.00 0.61 -0.75 4.18 3.94 2a55A17 ILE 99 HB -0.21 -0.00 0.07 -0.04 1.89 1.71 2a55A17 ILE 99 HG12 -1.34 0.08 -0.53 -0.04 1.49 -0.34 2a55A17 ILE 99 HG13 -0.65 0.22 -0.16 -0.04 1.21 0.58 2a55A17 ILE 99 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2a55A17 ILE 99 HD13 -0.58 -0.03 -0.06 -0.04 0.88 0.17 2a55A17 GLY 100 H -0.09 0.16 -0.01 -0.55 8.43 7.94 2a55A17 GLY 100 HA2 -0.13 0.09 0.38 -0.51 4.01 3.84 2a55A17 GLY 100 HA3 -0.16 0.14 0.67 -0.51 4.01 4.14 2a55A17 SER 101 H -0.16 0.09 -0.18 -0.55 8.46 7.66 2a55A17 SER 101 HA -0.07 -0.04 0.43 -0.75 4.49 4.05 2a55A17 SER 101 HB2 -0.09 -0.01 0.15 -0.04 3.95 3.96 2a55A17 SER 101 HB3 -0.27 0.28 0.11 -0.04 3.93 4.01 2a55A17 THR 102 H 0.02 0.17 0.10 -0.55 8.28 8.02 2a55A17 THR 102 HA 0.21 0.04 0.37 -0.75 4.39 4.25 2a55A17 THR 102 HB 0.10 0.01 0.17 -0.04 4.32 4.56 2a55A17 THR 102 HG23 0.05 -0.00 0.04 -0.04 1.22 1.26 2a55A17 THR 103 H 0.08 -0.05 -0.76 -0.55 8.28 7.00 2a55A17 THR 103 HA 0.06 0.17 0.78 -0.75 4.39 4.65 2a55A17 THR 103 HB 0.05 -0.04 -0.06 -0.04 4.32 4.22 2a55A17 THR 103 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 2a55A17 SER 104 H 0.06 0.00 0.03 -0.55 8.46 8.01 2a55A17 SER 104 HA 0.09 0.16 0.72 -0.75 4.49 4.71 2a55A17 SER 104 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 2a55A17 SER 104 HB3 -0.41 0.01 0.04 -0.04 3.93 3.53 2a55A17 ARG 105 H 0.22 0.20 0.10 -0.55 8.46 8.43 2a55A17 ARG 105 HA 0.17 0.36 0.88 -0.75 4.34 5.00 2a55A17 ARG 105 HB2 0.14 0.00 0.06 -0.04 1.90 2.06 2a55A17 ARG 105 HB3 0.07 0.04 -0.06 -0.04 1.80 1.80 2a55A17 ARG 105 HG2 0.06 0.01 -0.16 -0.04 1.67 1.54 2a55A17 ARG 105 HG3 0.09 -0.06 -0.12 -0.04 1.67 1.54 2a55A17 ARG 105 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 2a55A17 ARG 105 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 2a55A17 CYS 106 H 0.03 0.33 0.31 -0.55 8.50 8.62 2a55A17 CYS 106 HA -0.36 0.09 0.70 -0.75 4.58 4.27 2a55A17 CYS 106 HB2 -0.18 -0.12 0.27 -0.04 2.97 2.90 2a55A17 CYS 106 HB3 -0.16 -0.06 0.13 -0.04 2.97 2.84 2a55A17 GLU 107 H 0.04 0.17 0.15 -0.55 8.60 8.42 2a55A17 GLU 107 HA 0.27 0.23 0.91 -0.75 4.29 4.94 2a55A17 GLU 107 HB2 0.13 0.01 -0.16 -0.04 2.09 2.03 2a55A17 GLU 107 HB3 0.14 0.12 -0.07 -0.04 1.99 2.14 2a55A17 GLU 107 HG2 0.14 -0.03 0.02 -0.04 2.34 2.43 2a55A17 GLU 107 HG3 0.15 0.03 0.07 -0.04 2.34 2.55 2a55A17 VAL 108 H 0.23 0.28 0.14 -0.55 8.24 8.34 2a55A17 VAL 108 HA -0.01 -0.12 0.93 -0.75 4.13 4.18 2a55A17 VAL 108 HB -0.33 0.05 -0.01 -0.04 2.12 1.79 2a55A17 VAL 108 HG13 -0.18 -0.06 -0.06 -0.04 0.97 0.63 2a55A17 VAL 108 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.32 2a55A17 GLN 109 H -0.02 0.07 0.09 -0.55 8.47 8.07 2a55A17 GLN 109 HA 0.00 0.21 0.69 -0.75 4.36 4.51 2a55A17 GLN 109 HB2 0.02 0.02 0.18 -0.04 2.15 2.33 2a55A17 GLN 109 HB3 0.03 0.07 -0.09 -0.04 2.02 1.99 2a55A17 GLN 109 HG2 0.03 -0.11 -0.11 -0.04 2.40 2.17 2a55A17 GLN 109 HG3 0.02 0.01 -0.15 -0.04 2.39 2.23 2a55A17 GLN 109 HE21 0.07 -0.02 -0.11 -0.04 6.97 6.86 2a55A17 GLN 109 HE22 0.06 0.03 -0.04 -0.04 7.69 7.70 2a55A17 ASP 110 H -0.05 0.12 0.14 -0.55 8.40 8.06 2a55A17 ASP 110 HA -0.03 0.21 0.48 -0.75 4.63 4.53 2a55A17 ASP 110 HB2 -0.03 -0.04 -0.17 -0.04 2.71 2.43 2a55A17 ASP 110 HB3 -0.03 -0.11 0.16 -0.04 2.70 2.68 2a55A17 ARG 111 H -0.04 0.22 0.12 -0.55 8.46 8.20 2a55A17 ARG 111 HA -0.08 0.23 0.75 -0.75 4.34 4.49 2a55A17 ARG 111 HB2 -0.06 0.09 0.22 -0.04 1.90 2.11 2a55A17 ARG 111 HB3 -0.05 0.02 0.09 -0.04 1.80 1.82 2a55A17 ARG 111 HG2 -0.04 0.03 0.05 -0.04 1.67 1.66 2a55A17 ARG 111 HG3 -0.04 -0.10 0.12 -0.04 1.67 1.60 2a55A17 ARG 111 HD2 -0.05 0.02 -0.37 -0.04 3.22 2.78 2a55A17 ARG 111 HD3 -0.05 0.05 -0.05 -0.04 3.22 3.13 2a55A17 GLY 112 H -0.06 -0.11 -0.47 -0.55 8.43 7.24 2a55A17 GLY 112 HA2 -0.08 0.25 0.78 -0.51 4.01 4.45 2a55A17 GLY 112 HA3 -0.06 0.01 0.32 -0.51 4.01 3.77 2a55A17 VAL 113 H -0.09 0.02 -0.13 -0.55 8.24 7.48 2a55A17 VAL 113 HA -0.09 -0.09 0.43 -0.75 4.13 3.62 2a55A17 VAL 113 HB -0.13 0.27 0.06 -0.04 2.12 2.27 2a55A17 VAL 113 HG13 -0.14 -0.05 -0.18 -0.04 0.97 0.57 2a55A17 VAL 113 HG23 -0.13 -0.03 -0.50 -0.04 0.95 0.25 2a55A17 GLY 114 H -0.01 0.44 0.11 -0.55 8.43 8.42 2a55A17 GLY 114 HA2 0.05 0.27 0.92 -0.51 4.01 4.73 2a55A17 GLY 114 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 2a55A17 TRP 115 H 0.09 0.13 -0.03 -0.55 7.97 7.61 2a55A17 TRP 115 HA 0.06 -0.09 0.40 -0.75 4.62 4.23 2a55A17 TRP 115 HB2 0.02 0.01 0.06 -0.04 3.23 3.28 2a55A17 TRP 115 HB3 0.02 0.03 -0.20 -0.04 3.23 3.04 2a55A17 TRP 115 HD1 0.02 0.01 -0.06 -0.04 7.22 7.14 2a55A17 TRP 115 HE1 0.01 0.34 -0.08 -0.04 10.20 10.42 2a55A17 TRP 115 HE3 0.06 -0.39 0.19 -0.04 7.59 7.42 2a55A17 TRP 115 HZ2 -0.00 -0.02 -0.07 -0.04 7.44 7.30 2a55A17 TRP 115 HZ3 0.05 -0.03 -0.90 -0.04 7.13 6.21 2a55A17 TRP 115 HH2 0.01 0.05 -0.19 -0.04 7.19 7.02 2a55A17 SER 116 H 0.83 0.14 0.25 -0.55 8.46 9.13 2a55A17 SER 116 HA 0.20 0.17 0.67 -0.75 4.49 4.78 2a55A17 SER 116 HB2 0.23 -0.03 0.15 -0.04 3.95 4.25 2a55A17 SER 116 HB3 0.28 -0.01 0.20 -0.04 3.93 4.37 2a55A17 HIS 117 H 0.11 0.02 -0.00 -0.55 8.41 7.99 2a55A17 HIS 117 HA -0.10 0.11 0.37 -0.75 4.63 4.25 2a55A17 HIS 117 HB2 -0.04 0.13 -0.18 -0.04 3.26 3.14 2a55A17 HIS 117 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.98 2a55A17 HIS 117 HD2 -0.05 0.00 0.08 -0.04 6.97 6.96 2a55A17 HIS 117 HE1 -0.16 -0.00 -0.06 -0.04 7.75 7.49 2a55A17 PRO 118 HA -0.65 0.08 0.57 -0.51 4.44 3.93 2a55A17 PRO 118 HB2 -0.27 -0.11 0.23 -0.04 2.28 2.08 2a55A17 PRO 118 HB3 -0.39 0.02 0.08 -0.04 2.02 1.69 2a55A17 PRO 118 HG2 -0.32 0.09 0.02 -0.04 2.03 1.79 2a55A17 PRO 118 HG3 -0.26 0.01 0.00 -0.04 2.03 1.74 2a55A17 PRO 118 HD2 -0.98 0.21 0.04 -0.04 3.68 2.91 2a55A17 PRO 118 HD3 -0.49 0.09 0.10 -0.04 3.65 3.31 2a55A17 LEU 119 H -0.24 0.10 0.07 -0.55 8.37 7.75 2a55A17 LEU 119 HA -0.53 -0.01 0.24 -0.75 4.35 3.29 2a55A17 LEU 119 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.44 2a55A17 LEU 119 HB3 -0.20 -0.05 -0.05 -0.04 1.64 1.30 2a55A17 LEU 119 HG -0.08 0.06 -0.18 -0.04 1.64 1.40 2a55A17 LEU 119 HD13 -0.03 -0.05 -0.32 -0.04 0.93 0.49 2a55A17 LEU 119 HD23 -0.12 0.06 0.09 -0.04 0.89 0.89 2a55A17 PRO 120 HA -0.16 0.15 0.47 -0.51 4.44 4.40 2a55A17 PRO 120 HB2 -0.27 -0.20 0.07 -0.04 2.28 1.83 2a55A17 PRO 120 HB3 -0.29 -0.20 -0.09 -0.04 2.02 1.39 2a55A17 PRO 120 HG2 -0.55 -0.08 -0.09 -0.04 2.03 1.27 2a55A17 PRO 120 HG3 -1.14 0.23 -0.09 -0.04 2.03 1.00 2a55A17 PRO 120 HD2 -0.46 0.05 -0.07 -0.04 3.68 3.16 2a55A17 PRO 120 HD3 -1.33 0.10 0.07 -0.04 3.65 2.44 2a55A17 GLN 121 H -0.21 0.18 0.19 -0.55 8.47 8.08 2a55A17 GLN 121 HA -0.16 0.13 0.87 -0.75 4.36 4.45 2a55A17 GLN 121 HB2 -0.12 -0.00 -0.07 -0.04 2.15 1.92 2a55A17 GLN 121 HB3 -0.18 -0.03 0.18 -0.04 2.02 1.96 2a55A17 GLN 121 HG2 -0.14 -0.00 -0.21 -0.04 2.40 2.00 2a55A17 GLN 121 HG3 -0.11 0.03 0.01 -0.04 2.39 2.28 2a55A17 GLN 121 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 2a55A17 GLN 121 HE22 -0.07 0.01 -0.09 -0.04 7.69 7.49 2a55A17 CYS 122 H -0.19 0.20 0.06 -0.55 8.50 8.02 2a55A17 CYS 122 HA -0.24 0.32 1.00 -0.75 4.58 4.91 2a55A17 CYS 122 HB2 -0.22 0.04 0.11 -0.04 2.97 2.85 2a55A17 CYS 122 HB3 -0.38 -0.04 0.02 -0.04 2.97 2.53 2a55A17 GLU 123 H -0.26 0.35 0.23 -0.55 8.60 8.37 2a55A17 GLU 123 HA -0.03 0.11 0.88 -0.75 4.29 4.49 2a55A17 GLU 123 HB2 -0.08 -0.01 -0.15 -0.04 2.09 1.81 2a55A17 GLU 123 HB3 -0.07 0.01 0.01 -0.04 1.99 1.89 2a55A17 GLU 123 HG2 0.12 0.32 -0.16 -0.04 2.34 2.58 2a55A17 GLU 123 HG3 0.04 -0.08 0.07 -0.04 2.34 2.32 2a55A17 ILE 124 H 0.23 0.08 0.14 -0.55 8.25 8.15 2a55A17 ILE 124 HA 0.40 0.39 0.70 -0.75 4.18 4.92 2a55A17 ILE 124 HB 0.39 -0.08 0.16 -0.04 1.89 2.32 2a55A17 ILE 124 HG12 0.05 -0.14 0.02 -0.04 1.49 1.38 2a55A17 ILE 124 HG13 -0.04 0.32 0.30 -0.04 1.21 1.74 2a55A17 ILE 124 HG23 0.13 0.03 -0.11 -0.04 0.93 0.95 2a55A17 ILE 124 HD13 0.12 -0.01 0.05 -0.04 0.88 1.00 2a55A17 LEU 125 H 0.06 0.23 0.10 -0.55 8.37 8.22 2a55A17 LEU 125 HA 0.01 0.11 0.47 -0.75 4.35 4.18 2a55A17 LEU 125 HB2 -0.04 -0.15 0.16 -0.04 1.64 1.56 2a55A17 LEU 125 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.51 2a55A17 LEU 125 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 2a55A17 LEU 125 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 2a55A17 LEU 125 HD23 0.00 0.03 -0.15 -0.04 0.89 0.74 2a55A17 GLU 126 H -0.02 0.04 0.08 -0.55 8.60 8.15 2a55A17 GLU 126 HA -0.09 0.12 0.53 -0.75 4.29 4.09 2a55A17 GLU 126 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2a55A17 GLU 126 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 2a55A17 GLU 126 HG2 0.15 -0.25 0.02 -0.04 2.34 2.22 2a55A17 GLU 126 HG3 0.10 0.04 0.11 -0.04 2.34 2.54 2a55A17 HIS 127 H 0.11 0.13 0.13 -0.55 8.41 8.23 2a55A17 HIS 127 HA 0.08 0.21 0.40 -0.75 4.63 4.57 2a55A17 HIS 127 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 2a55A17 HIS 127 HB3 0.06 0.00 0.13 -0.04 3.20 3.35 2a55A17 HIS 127 HD2 0.04 0.01 -0.00 -0.04 6.97 6.97 2a55A17 HIS 127 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 2a55A17 HIS 128 H 0.20 -0.06 -0.68 -0.55 8.41 7.33 2a55A17 HIS 128 HA 0.11 -0.00 0.40 -0.75 4.63 4.39 2a55A17 HIS 128 HB2 0.05 -0.05 0.04 -0.04 3.26 3.27 2a55A17 HIS 128 HB3 0.04 0.00 0.08 -0.04 3.20 3.28 2a55A17 HIS 128 HD2 0.00 -0.00 -0.16 -0.04 6.97 6.76 2a55A17 HIS 128 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 2a55A17 HIS 129 H -0.05 0.00 0.31 -0.55 8.41 8.13 2a55A17 HIS 129 HA -0.09 0.16 0.82 -0.75 4.63 4.76 2a55A17 HIS 129 HB2 -0.04 0.08 -0.20 -0.04 3.26 3.06 2a55A17 HIS 129 HB3 -0.16 -0.04 0.07 -0.04 3.20 3.03 2a55A17 HIS 129 HD2 -0.02 0.02 0.02 -0.04 6.97 6.96 2a55A17 HIS 129 HE1 -0.19 -0.03 -0.03 -0.04 7.75 7.46 2a55A17 HIS 130 H 0.03 -0.01 0.21 -0.55 8.41 8.09 2a55A17 HIS 130 HA -0.02 0.20 0.78 -0.75 4.63 4.84 2a55A17 HIS 130 HB2 -0.08 0.04 0.13 -0.04 3.26 3.31 2a55A17 HIS 130 HB3 -0.18 -0.12 0.23 -0.04 3.20 3.09 2a55A17 HIS 130 HD2 0.09 -0.00 0.03 -0.04 6.97 7.04 2a55A17 HIS 130 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2a55A17 HIS 131 H -0.09 0.09 0.15 -0.55 8.41 8.02 2a55A17 HIS 131 HA 0.03 0.21 0.74 -0.75 4.63 4.86 2a55A17 HIS 131 HB2 0.05 -0.04 0.13 -0.04 3.26 3.36 2a55A17 HIS 131 HB3 0.03 0.05 0.04 -0.04 3.20 3.29 2a55A17 HIS 131 HD2 0.07 0.01 0.06 -0.04 6.97 7.08 2a55A17 HIS 131 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2a55A17 HIS 132 H 0.27 0.19 0.05 -0.55 8.41 8.37 2a55A17 HIS 132 HA -0.00 0.27 0.72 -0.75 4.63 4.86 2a55A17 HIS 132 HB2 0.06 0.03 -0.07 -0.04 3.26 3.25 2a55A17 HIS 132 HB3 0.07 0.01 0.07 -0.04 3.20 3.31 2a55A17 HIS 132 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 2a55A17 HIS 132 HE1 0.02 0.00 0.00 -0.04 7.75 7.73