============================================================================= 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 9.708 -2.959 -5.718 -99.200 -91.000 PHE 24 1.000 25.248 5.674 0.700 -99.200 -91.000 TYR 32 0.840 15.583 4.951 -0.906 -99.200 -91.000 TYR 38 0.840 5.001 0.218 -4.249 -99.200 -91.000 HIS 42 0.900 7.685 -8.890 5.790 -99.200 -91.000 TRP 55 1.040 22.155 -0.592 -2.925 -99.200 -91.000 TRP6 55 1.020 22.821 0.713 -1.083 -99.200 -91.000 TYR 57 0.840 14.722 -3.784 -2.419 -99.200 -91.000 PHE 60 1.000 11.152 -1.084 0.616 -99.200 -91.000 TYR 63 0.840 0.760 -0.343 -5.462 -99.200 -91.000 HIS 68 0.900 -13.735 3.180 -5.907 -99.200 -91.000 PHE 85 1.000 -3.701 -6.550 3.947 -99.200 -91.000 PHE 91 1.000 -19.510 0.075 1.267 -99.200 -91.000 PHE 97 1.000 -33.398 6.115 -2.170 -99.200 -91.000 PHE 98 1.000 -33.520 -1.115 3.964 -99.200 -91.000 TRP 116 1.040 -12.763 -4.308 -2.547 -99.200 -91.000 TRP6 116 1.020 -12.503 -3.311 -0.423 -99.200 -91.000 HIS 118 0.900 -21.026 -7.141 0.307 -99.200 -91.000 HIS 128 0.900 -42.642 2.439 9.701 -99.200 -91.000 HIS 129 0.900 -43.517 8.954 6.564 -99.200 -91.000 HIS 130 0.900 -40.796 8.685 2.108 -99.200 -91.000 HIS 131 0.900 -48.310 2.944 -1.255 -99.200 -91.000 HIS 132 0.900 -47.470 8.279 -6.453 -99.200 -91.000 HIS 133 0.900 -41.011 10.605 -6.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A23 MET 0 HA -0.02 -0.01 0.20 -0.75 4.52 3.94 2a55A23 MET 0 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 2a55A23 MET 0 HB3 -0.04 -0.17 0.07 -0.04 2.03 1.86 2a55A23 MET 0 HG2 -0.04 0.33 -0.26 -0.04 2.63 2.62 2a55A23 MET 0 HG3 -0.02 -0.02 -0.02 -0.04 2.56 2.45 2a55A23 MET 0 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 2a55A23 ASN 1 H -0.04 0.05 0.03 -0.55 8.53 8.02 2a55A23 ASN 1 HA -0.08 -0.06 0.26 -0.75 4.76 4.13 2a55A23 ASN 1 HB2 -0.02 0.18 -0.52 -0.04 2.88 2.48 2a55A23 ASN 1 HB3 -0.01 -0.17 0.07 -0.04 2.79 2.63 2a55A23 ASN 1 HD21 -0.07 0.16 -0.32 -0.04 7.03 6.76 2a55A23 ASN 1 HD22 -0.03 -0.10 -0.52 -0.04 7.74 7.05 2a55A23 CYS 2 H -0.19 0.13 0.09 -0.55 8.50 7.98 2a55A23 CYS 2 HA -0.24 0.19 0.48 -0.75 4.58 4.25 2a55A23 CYS 2 HB2 -0.93 0.09 0.07 -0.04 2.97 2.16 2a55A23 CYS 2 HB3 -1.44 -0.00 -0.09 -0.04 2.97 1.40 2a55A23 GLY 3 H 0.01 -0.19 -0.11 -0.55 8.43 7.60 2a55A23 GLY 3 HA2 0.13 0.02 0.33 -0.51 4.01 3.97 2a55A23 GLY 3 HA3 0.15 0.22 0.67 -0.51 4.01 4.54 2a55A23 PRO 4 HA 0.40 0.11 0.38 -0.51 4.44 4.83 2a55A23 PRO 4 HB2 0.14 -0.03 0.05 -0.04 2.28 2.40 2a55A23 PRO 4 HB3 0.16 -0.00 0.09 -0.04 2.02 2.23 2a55A23 PRO 4 HG2 0.11 -0.03 0.10 -0.04 2.03 2.16 2a55A23 PRO 4 HG3 0.14 0.12 0.18 -0.04 2.03 2.43 2a55A23 PRO 4 HD2 0.14 0.08 0.19 -0.04 3.68 4.05 2a55A23 PRO 4 HD3 0.14 0.05 0.20 -0.04 3.65 4.00 2a55A23 PRO 5 HA -0.86 0.03 0.34 -0.51 4.44 3.43 2a55A23 PRO 5 HB2 -0.23 -0.00 0.16 -0.04 2.28 2.17 2a55A23 PRO 5 HB3 -0.84 -0.04 0.07 -0.04 2.02 1.17 2a55A23 PRO 5 HG2 -0.48 -0.06 0.06 -0.04 2.03 1.50 2a55A23 PRO 5 HG3 -0.95 0.01 0.05 -0.04 2.03 1.10 2a55A23 PRO 5 HD2 0.26 0.06 0.14 -0.04 3.68 4.11 2a55A23 PRO 5 HD3 0.62 0.13 0.07 -0.04 3.65 4.43 2a55A23 PRO 6 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2a55A23 PRO 6 HB2 -0.02 0.02 0.06 -0.04 2.28 2.29 2a55A23 PRO 6 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 2a55A23 PRO 6 HG2 -0.15 -0.06 -0.09 -0.04 2.03 1.69 2a55A23 PRO 6 HG3 0.17 0.03 0.04 -0.04 2.03 2.23 2a55A23 PRO 6 HD2 -0.93 -0.04 0.13 -0.04 3.68 2.80 2a55A23 PRO 6 HD3 0.26 0.34 0.09 -0.04 3.65 4.29 2a55A23 THR 7 H -0.03 0.13 0.14 -0.55 8.28 7.97 2a55A23 THR 7 HA -0.04 0.17 0.78 -0.75 4.39 4.55 2a55A23 THR 7 HB -0.02 0.04 0.05 -0.04 4.32 4.35 2a55A23 THR 7 HG23 -0.03 -0.02 0.06 -0.04 1.22 1.19 2a55A23 LEU 8 H -0.07 0.29 0.10 -0.55 8.37 8.14 2a55A23 LEU 8 HA -0.15 0.16 0.96 -0.75 4.35 4.56 2a55A23 LEU 8 HB2 -0.13 0.06 0.09 -0.04 1.64 1.63 2a55A23 LEU 8 HB3 -0.10 -0.09 -0.01 -0.04 1.64 1.40 2a55A23 LEU 8 HG -0.30 0.05 -0.32 -0.04 1.64 1.04 2a55A23 LEU 8 HD13 -0.54 -0.01 -0.25 -0.04 0.93 0.10 2a55A23 LEU 8 HD23 -0.75 -0.01 -0.17 -0.04 0.89 -0.09 2a55A23 SER 9 H -0.39 0.23 0.10 -0.55 8.46 7.86 2a55A23 SER 9 HA -0.15 0.14 0.41 -0.75 4.49 4.13 2a55A23 SER 9 HB2 -0.17 0.03 0.10 -0.04 3.95 3.88 2a55A23 SER 9 HB3 -0.25 0.02 0.10 -0.04 3.93 3.77 2a55A23 PHE 10 H -0.55 -0.07 -0.57 -0.55 8.34 6.60 2a55A23 PHE 10 HA -1.38 0.16 0.60 -0.75 4.62 3.24 2a55A23 PHE 10 HB2 -0.51 -0.05 -0.09 -0.04 3.15 2.46 2a55A23 PHE 10 HB3 -0.49 0.12 0.11 -0.04 3.06 2.75 2a55A23 PHE 10 HD2 0.06 0.04 -0.04 -0.04 7.28 7.30 2a55A23 PHE 10 HE2 0.11 0.03 -0.03 -0.04 7.38 7.46 2a55A23 PHE 10 HZ 0.04 0.03 -0.03 -0.04 7.32 7.33 2a55A23 ALA 11 H -0.07 0.49 -0.27 -0.55 8.40 8.00 2a55A23 ALA 11 HA 0.03 0.34 0.74 -0.75 4.34 4.70 2a55A23 ALA 11 HB3 0.22 -0.05 -0.24 -0.04 1.41 1.29 2a55A23 ALA 12 H 0.04 0.67 0.35 -0.55 8.40 8.91 2a55A23 ALA 12 HA 0.03 0.22 0.98 -0.75 4.34 4.81 2a55A23 ALA 12 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2a55A23 PRO 13 HA -1.64 -0.12 0.41 -0.51 4.44 2.58 2a55A23 PRO 13 HB2 -0.26 0.08 0.04 -0.04 2.28 2.10 2a55A23 PRO 13 HB3 -0.45 0.01 0.09 -0.04 2.02 1.64 2a55A23 PRO 13 HG2 -0.11 0.08 0.09 -0.04 2.03 2.04 2a55A23 PRO 13 HG3 -0.12 0.08 0.09 -0.04 2.03 2.05 2a55A23 PRO 13 HD2 -0.10 0.12 0.22 -0.04 3.68 3.88 2a55A23 PRO 13 HD3 0.02 0.18 0.23 -0.04 3.65 4.05 2a55A23 MET 14 H -0.57 -0.25 0.30 -0.55 8.47 7.41 2a55A23 MET 14 HA -0.17 0.24 0.71 -0.75 4.52 4.55 2a55A23 MET 14 HB2 -0.18 -0.22 0.04 -0.04 2.15 1.74 2a55A23 MET 14 HB3 -0.12 0.05 0.12 -0.04 2.03 2.04 2a55A23 MET 14 HG2 -0.19 0.22 -0.48 -0.04 2.63 2.13 2a55A23 MET 14 HG3 -0.11 -0.03 -0.08 -0.04 2.56 2.30 2a55A23 MET 14 HE3 -0.06 -0.02 0.04 -0.04 2.10 2.02 2a55A23 ASP 15 H -0.30 -0.27 0.17 -0.55 8.40 7.46 2a55A23 ASP 15 HA -0.08 0.32 0.86 -0.75 4.63 4.98 2a55A23 ASP 15 HB2 -0.08 0.07 0.01 -0.04 2.71 2.67 2a55A23 ASP 15 HB3 -0.08 -0.14 0.29 -0.04 2.70 2.72 2a55A23 ILE 16 H -0.03 0.11 0.16 -0.55 8.25 7.95 2a55A23 ILE 16 HA 0.10 0.00 0.46 -0.75 4.18 3.99 2a55A23 ILE 16 HB -0.13 0.02 0.12 -0.04 1.89 1.87 2a55A23 ILE 16 HG12 0.08 -0.10 0.04 -0.04 1.49 1.47 2a55A23 ILE 16 HG13 0.34 -0.01 0.03 -0.04 1.21 1.53 2a55A23 ILE 16 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.61 2a55A23 ILE 16 HD13 0.03 0.04 0.04 -0.04 0.88 0.95 2a55A23 THR 17 H 0.08 0.10 0.06 -0.55 8.28 7.98 2a55A23 THR 17 HA 0.02 0.22 0.36 -0.75 4.39 4.23 2a55A23 THR 17 HB 0.04 -0.06 0.09 -0.04 4.32 4.36 2a55A23 THR 17 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 2a55A23 LEU 18 H 0.08 0.29 -1.22 -0.55 8.37 6.98 2a55A23 LEU 18 HA 0.12 0.03 0.19 -0.75 4.35 3.94 2a55A23 LEU 18 HB2 0.03 0.04 -0.24 -0.04 1.64 1.42 2a55A23 LEU 18 HB3 0.04 -0.00 0.19 -0.04 1.64 1.82 2a55A23 LEU 18 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 2a55A23 LEU 18 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 2a55A23 LEU 18 HD23 0.01 -0.01 0.08 -0.04 0.89 0.93 2a55A23 THR 19 H 0.08 -0.10 -0.54 -0.55 8.28 7.17 2a55A23 THR 19 HA 0.01 0.22 0.77 -0.75 4.39 4.64 2a55A23 THR 19 HB 0.01 0.08 0.05 -0.04 4.32 4.42 2a55A23 THR 19 HG23 0.04 -0.05 -0.11 -0.04 1.22 1.07 2a55A23 GLU 20 H -0.01 0.01 -0.05 -0.55 8.60 8.01 2a55A23 GLU 20 HA -0.09 0.17 0.81 -0.75 4.29 4.42 2a55A23 GLU 20 HB2 -0.17 0.03 -0.13 -0.04 2.09 1.78 2a55A23 GLU 20 HB3 -0.52 0.04 0.10 -0.04 1.99 1.57 2a55A23 GLU 20 HG2 -0.26 -0.00 -0.00 -0.04 2.34 2.03 2a55A23 GLU 20 HG3 -0.35 -0.27 -0.01 -0.04 2.34 1.67 2a55A23 THR 21 H -0.06 0.19 0.08 -0.55 8.28 7.95 2a55A23 THR 21 HA 0.11 0.12 0.46 -0.75 4.39 4.34 2a55A23 THR 21 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 2a55A23 THR 21 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 2a55A23 ARG 22 H -0.23 0.00 -0.35 -0.55 8.46 7.34 2a55A23 ARG 22 HA 0.17 0.23 0.75 -0.75 4.34 4.73 2a55A23 ARG 22 HB2 -0.09 -0.02 -0.07 -0.04 1.90 1.68 2a55A23 ARG 22 HB3 -0.01 -0.08 -0.03 -0.04 1.80 1.64 2a55A23 ARG 22 HG2 0.04 0.10 -0.14 -0.04 1.67 1.63 2a55A23 ARG 22 HG3 -0.00 -0.11 -0.34 -0.04 1.67 1.17 2a55A23 ARG 22 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.03 2a55A23 ARG 22 HD3 -0.01 0.05 -0.13 -0.04 3.22 3.09 2a55A23 PHE 23 H 0.14 0.10 0.00 -0.55 8.34 8.03 2a55A23 PHE 23 HA 0.07 0.06 0.69 -0.75 4.62 4.69 2a55A23 PHE 23 HB2 0.34 0.04 0.02 -0.04 3.15 3.50 2a55A23 PHE 23 HB3 0.23 -0.01 0.02 -0.04 3.06 3.26 2a55A23 PHE 23 HD2 0.28 -0.04 -0.25 -0.04 7.28 7.24 2a55A23 PHE 23 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.36 2a55A23 PHE 23 HZ 0.07 -0.13 0.03 -0.04 7.32 7.26 2a55A23 LYS 24 H 0.04 0.14 0.07 -0.55 8.42 8.11 2a55A23 LYS 24 HA -0.04 0.07 0.37 -0.75 4.32 3.97 2a55A23 LYS 24 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 2a55A23 LYS 24 HB3 -0.01 0.09 0.12 -0.04 1.79 1.95 2a55A23 LYS 24 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 2a55A23 LYS 24 HG3 0.04 -0.07 -0.16 -0.04 1.46 1.23 2a55A23 LYS 24 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 2a55A23 LYS 24 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2a55A23 LYS 24 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 2a55A23 LYS 24 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2a55A23 THR 25 H -0.04 0.15 0.16 -0.55 8.28 8.00 2a55A23 THR 25 HA -0.10 0.13 0.52 -0.75 4.39 4.19 2a55A23 THR 25 HB -0.03 0.06 0.12 -0.04 4.32 4.42 2a55A23 THR 25 HG23 -0.08 0.00 -0.22 -0.04 1.22 0.88 2a55A23 GLY 26 H 0.01 -0.09 -0.75 -0.55 8.43 7.05 2a55A23 GLY 26 HA2 0.03 0.26 0.82 -0.51 4.01 4.61 2a55A23 GLY 26 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 2a55A23 THR 27 H 0.07 0.25 -0.33 -0.55 8.28 7.71 2a55A23 THR 27 HA 0.15 0.15 0.78 -0.75 4.39 4.71 2a55A23 THR 27 HB 0.24 -0.09 -0.07 -0.04 4.32 4.36 2a55A23 THR 27 HG23 0.33 -0.03 -0.12 -0.04 1.22 1.37 2a55A23 THR 28 H 0.15 0.13 0.11 -0.55 8.28 8.13 2a55A23 THR 28 HA 0.14 0.30 0.46 -0.75 4.39 4.54 2a55A23 THR 28 HB 0.06 -0.04 -0.06 -0.04 4.32 4.24 2a55A23 THR 28 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 2a55A23 LEU 29 H 0.01 0.20 0.19 -0.55 8.37 8.23 2a55A23 LEU 29 HA -0.01 0.10 0.72 -0.75 4.35 4.40 2a55A23 LEU 29 HB2 -0.08 0.02 0.10 -0.04 1.64 1.63 2a55A23 LEU 29 HB3 0.16 -0.27 0.19 -0.04 1.64 1.68 2a55A23 LEU 29 HG -0.25 0.07 0.04 -0.04 1.64 1.46 2a55A23 LEU 29 HD13 -0.27 -0.00 0.04 -0.04 0.93 0.65 2a55A23 LEU 29 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.51 2a55A23 LYS 30 H 0.03 -0.09 0.13 -0.55 8.42 7.94 2a55A23 LYS 30 HA -0.05 0.38 1.00 -0.75 4.32 4.90 2a55A23 LYS 30 HB2 -0.07 -0.13 0.07 -0.04 1.87 1.70 2a55A23 LYS 30 HB3 -0.10 -0.14 0.12 -0.04 1.79 1.62 2a55A23 LYS 30 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 2a55A23 LYS 30 HG3 -0.06 0.00 -0.03 -0.04 1.46 1.33 2a55A23 LYS 30 HD2 -0.07 -0.00 -0.13 -0.04 1.69 1.44 2a55A23 LYS 30 HD3 -0.07 0.19 0.08 -0.04 1.68 1.83 2a55A23 LYS 30 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2a55A23 LYS 30 HE3 -0.04 0.02 0.02 -0.04 2.99 2.94 2a55A23 TYR 31 H -0.19 -0.15 0.12 -0.55 8.29 7.52 2a55A23 TYR 31 HA -0.15 0.26 0.38 -0.75 4.56 4.29 2a55A23 TYR 31 HB2 -0.37 0.22 -0.32 -0.04 3.06 2.55 2a55A23 TYR 31 HB3 -0.24 0.01 -0.16 -0.04 2.98 2.55 2a55A23 TYR 31 HD2 -0.20 -0.08 -0.46 -0.04 7.15 6.37 2a55A23 TYR 31 HE2 -0.26 0.03 -0.04 -0.04 6.85 6.53 2a55A23 THR 32 H -0.05 0.44 0.28 -0.55 8.28 8.40 2a55A23 THR 32 HA -0.06 0.24 0.91 -0.75 4.39 4.73 2a55A23 THR 32 HB -0.05 0.02 -0.03 -0.04 4.32 4.22 2a55A23 THR 32 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.10 2a55A23 CYS 33 H 0.03 0.19 0.17 -0.55 8.50 8.33 2a55A23 CYS 33 HA -0.00 0.15 1.02 -0.75 4.58 4.99 2a55A23 CYS 33 HB2 0.14 0.02 0.08 -0.04 2.97 3.17 2a55A23 CYS 33 HB3 0.12 0.09 0.11 -0.04 2.97 3.25 2a55A23 LEU 34 H 0.13 0.16 0.08 -0.55 8.37 8.20 2a55A23 LEU 34 HA 0.12 0.08 0.27 -0.75 4.35 4.07 2a55A23 LEU 34 HB2 0.63 -0.06 0.02 -0.04 1.64 2.19 2a55A23 LEU 34 HB3 0.22 -0.00 0.10 -0.04 1.64 1.93 2a55A23 LEU 34 HG 0.19 0.02 0.02 -0.04 1.64 1.83 2a55A23 LEU 34 HD13 0.37 0.01 0.02 -0.04 0.93 1.29 2a55A23 LEU 34 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 2a55A23 PRO 35 HA 0.01 0.14 0.33 -0.51 4.44 4.41 2a55A23 PRO 35 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.19 2a55A23 PRO 35 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 2a55A23 PRO 35 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 2a55A23 PRO 35 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2a55A23 PRO 35 HD2 0.09 0.07 0.16 -0.04 3.68 3.96 2a55A23 PRO 35 HD3 0.07 0.14 0.17 -0.04 3.65 3.99 2a55A23 GLY 36 H -0.03 0.03 -0.40 -0.55 8.43 7.49 2a55A23 GLY 36 HA2 -0.32 0.22 0.54 -0.51 4.01 3.95 2a55A23 GLY 36 HA3 -0.50 -0.02 0.19 -0.51 4.01 3.16 2a55A23 TYR 37 H -0.13 0.46 -0.54 -0.55 8.29 7.54 2a55A23 TYR 37 HA -0.40 -0.02 0.52 -0.75 4.56 3.91 2a55A23 TYR 37 HB2 0.02 0.14 -0.04 -0.04 3.06 3.15 2a55A23 TYR 37 HB3 0.08 -0.00 -0.04 -0.04 2.98 2.98 2a55A23 TYR 37 HD2 0.22 0.07 0.02 -0.04 7.15 7.42 2a55A23 TYR 37 HE2 0.37 0.01 0.06 -0.04 6.85 7.25 2a55A23 VAL 38 H -0.18 0.07 0.03 -0.55 8.24 7.62 2a55A23 VAL 38 HA 0.04 0.10 0.39 -0.75 4.13 3.90 2a55A23 VAL 38 HB -0.02 -0.09 0.26 -0.04 2.12 2.23 2a55A23 VAL 38 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.80 2a55A23 VAL 38 HG23 0.08 0.02 0.01 -0.04 0.95 1.01 2a55A23 ARG 39 H 0.10 0.23 0.16 -0.55 8.46 8.39 2a55A23 ARG 39 HA 0.11 0.02 1.15 -0.75 4.34 4.86 2a55A23 ARG 39 HB2 0.11 -0.23 0.10 -0.04 1.90 1.83 2a55A23 ARG 39 HB3 0.12 0.09 -0.01 -0.04 1.80 1.96 2a55A23 ARG 39 HG2 0.07 0.04 0.03 -0.04 1.67 1.76 2a55A23 ARG 39 HG3 0.08 0.03 0.15 -0.04 1.67 1.89 2a55A23 ARG 39 HD2 0.07 0.02 -0.21 -0.04 3.22 3.07 2a55A23 ARG 39 HD3 0.06 -0.04 -0.27 -0.04 3.22 2.93 2a55A23 SER 40 H 0.08 0.18 0.33 -0.55 8.46 8.51 2a55A23 SER 40 HA -0.07 0.24 0.90 -0.75 4.49 4.81 2a55A23 SER 40 HB2 -0.10 0.03 0.02 -0.04 3.95 3.87 2a55A23 SER 40 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97 2a55A23 HIS 41 H 0.13 -0.09 0.29 -0.55 8.41 8.19 2a55A23 HIS 41 HA 0.04 0.25 0.90 -0.75 4.63 5.06 2a55A23 HIS 41 HB2 0.06 0.06 0.14 -0.04 3.26 3.49 2a55A23 HIS 41 HB3 0.04 -0.01 0.11 -0.04 3.20 3.30 2a55A23 HIS 41 HD2 0.02 -0.02 0.02 -0.04 6.97 6.94 2a55A23 HIS 41 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2a55A23 SER 42 H 0.17 0.00 0.17 -0.55 8.46 8.26 2a55A23 SER 42 HA 0.11 0.03 0.27 -0.75 4.49 4.15 2a55A23 SER 42 HB2 0.06 -0.01 -0.17 -0.04 3.95 3.79 2a55A23 SER 42 HB3 0.06 0.30 0.03 -0.04 3.93 4.28 2a55A23 THR 43 H 0.15 0.04 -1.06 -0.55 8.28 6.86 2a55A23 THR 43 HA 0.03 0.09 0.44 -0.75 4.39 4.20 2a55A23 THR 43 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 2a55A23 THR 43 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2a55A23 GLN 44 H -0.07 0.32 0.27 -0.55 8.47 8.45 2a55A23 GLN 44 HA -0.62 -0.04 0.74 -0.75 4.36 3.69 2a55A23 GLN 44 HB2 -0.26 0.06 0.27 -0.04 2.15 2.18 2a55A23 GLN 44 HB3 -0.84 0.05 0.04 -0.04 2.02 1.22 2a55A23 GLN 44 HG2 -0.18 -0.17 -0.18 -0.04 2.40 1.82 2a55A23 GLN 44 HG3 -0.05 0.21 -0.14 -0.04 2.39 2.36 2a55A23 GLN 44 HE21 -0.02 -0.12 0.12 -0.04 6.97 6.91 2a55A23 GLN 44 HE22 -0.03 0.10 0.11 -0.04 7.69 7.83 2a55A23 THR 45 H -0.15 0.21 0.15 -0.55 8.28 7.95 2a55A23 THR 45 HA -0.12 0.26 0.60 -0.75 4.39 4.38 2a55A23 THR 45 HB 0.02 -0.07 -0.10 -0.04 4.32 4.13 2a55A23 THR 45 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.00 2a55A23 LEU 46 H -0.07 0.08 0.03 -0.55 8.37 7.87 2a55A23 LEU 46 HA 0.13 0.31 0.97 -0.75 4.35 5.00 2a55A23 LEU 46 HB2 -0.38 -0.12 0.11 -0.04 1.64 1.20 2a55A23 LEU 46 HB3 -0.43 0.04 0.04 -0.04 1.64 1.26 2a55A23 LEU 46 HG -0.54 -0.00 -0.21 -0.04 1.64 0.85 2a55A23 LEU 46 HD13 -1.22 -0.00 -0.12 -0.04 0.93 -0.45 2a55A23 LEU 46 HD23 -0.04 0.04 -0.07 -0.04 0.89 0.78 2a55A23 THR 47 H 0.25 0.45 0.22 -0.55 8.28 8.65 2a55A23 THR 47 HA 0.24 0.40 0.88 -0.75 4.39 5.16 2a55A23 THR 47 HB 0.11 -0.08 -0.04 -0.04 4.32 4.27 2a55A23 THR 47 HG23 0.06 0.14 0.01 -0.04 1.22 1.40 2a55A23 CYS 48 H 0.04 0.28 0.14 -0.55 8.50 8.41 2a55A23 CYS 48 HA -0.33 0.09 0.77 -0.75 4.58 4.35 2a55A23 CYS 48 HB2 -0.61 0.05 0.00 -0.04 2.97 2.38 2a55A23 CYS 48 HB3 -0.16 -0.12 0.23 -0.04 2.97 2.88 2a55A23 ASN 49 H -0.10 0.36 0.30 -0.55 8.53 8.54 2a55A23 ASN 49 HA -0.04 0.22 0.77 -0.75 4.76 4.96 2a55A23 ASN 49 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 2a55A23 ASN 49 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.76 2a55A23 ASN 49 HD21 -0.02 0.20 -0.14 -0.04 7.03 7.03 2a55A23 ASN 49 HD22 -0.03 -0.15 -0.10 -0.04 7.74 7.42 2a55A23 SER 50 H -0.04 0.17 0.07 -0.55 8.46 8.11 2a55A23 SER 50 HA -0.05 0.21 0.78 -0.75 4.49 4.67 2a55A23 SER 50 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 2a55A23 SER 50 HB3 -0.03 0.00 0.18 -0.04 3.93 4.05 2a55A23 ASP 51 H -0.06 0.13 -0.38 -0.55 8.40 7.54 2a55A23 ASP 51 HA -0.03 0.23 0.88 -0.75 4.63 4.96 2a55A23 ASP 51 HB2 -0.03 -0.01 -0.08 -0.04 2.71 2.56 2a55A23 ASP 51 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.58 2a55A23 GLY 52 H -0.07 -0.03 0.16 -0.55 8.43 7.95 2a55A23 GLY 52 HA2 -0.06 0.07 0.28 -0.51 4.01 3.79 2a55A23 GLY 52 HA3 -0.03 0.19 0.75 -0.51 4.01 4.41 2a55A23 GLU 53 H -0.07 -0.16 0.15 -0.55 8.60 7.97 2a55A23 GLU 53 HA -0.22 0.34 0.67 -0.75 4.29 4.32 2a55A23 GLU 53 HB2 0.22 -0.06 0.23 -0.04 2.09 2.43 2a55A23 GLU 53 HB3 0.06 0.13 -0.20 -0.04 1.99 1.93 2a55A23 GLU 53 HG2 0.03 -0.11 -0.12 -0.04 2.34 2.11 2a55A23 GLU 53 HG3 0.13 0.30 -0.04 -0.04 2.34 2.68 2a55A23 TRP 54 H 0.35 0.14 0.14 -0.55 7.97 8.06 2a55A23 TRP 54 HA 0.04 0.24 0.70 -0.75 4.62 4.86 2a55A23 TRP 54 HB2 0.13 -0.03 -0.00 -0.04 3.23 3.29 2a55A23 TRP 54 HB3 0.08 -0.04 0.08 -0.04 3.23 3.31 2a55A23 TRP 54 HD1 0.04 -0.03 0.05 -0.04 7.22 7.24 2a55A23 TRP 54 HE1 0.04 0.28 -0.29 -0.04 10.20 10.19 2a55A23 TRP 54 HE3 -0.02 -0.03 -0.67 -0.04 7.59 6.84 2a55A23 TRP 54 HZ2 0.09 0.26 -0.07 -0.04 7.44 7.68 2a55A23 TRP 54 HZ3 -0.10 0.03 -0.16 -0.04 7.13 6.86 2a55A23 TRP 54 HH2 -0.30 -0.09 -0.09 -0.04 7.19 6.67 2a55A23 VAL 55 H 0.44 0.35 0.31 -0.55 8.24 8.79 2a55A23 VAL 55 HA -0.08 0.00 0.64 -0.75 4.13 3.94 2a55A23 VAL 55 HB -0.02 -0.05 0.03 -0.04 2.12 2.04 2a55A23 VAL 55 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 2a55A23 VAL 55 HG23 0.08 0.03 -0.09 -0.04 0.95 0.93 2a55A23 TYR 56 H -0.39 -0.20 0.26 -0.55 8.29 7.41 2a55A23 TYR 56 HA 0.08 0.25 0.54 -0.75 4.56 4.68 2a55A23 TYR 56 HB2 0.40 -0.10 0.14 -0.04 3.06 3.46 2a55A23 TYR 56 HB3 0.21 0.37 0.14 -0.04 2.98 3.66 2a55A23 TYR 56 HD2 -0.21 -0.09 -0.34 -0.04 7.15 6.47 2a55A23 TYR 56 HE2 -0.15 0.05 -0.14 -0.04 6.85 6.56 2a55A23 ASN 57 H -0.46 -0.26 0.21 -0.55 8.53 7.47 2a55A23 ASN 57 HA -0.28 0.03 0.34 -0.75 4.76 4.10 2a55A23 ASN 57 HB2 -0.13 0.21 -0.24 -0.04 2.88 2.68 2a55A23 ASN 57 HB3 -0.15 0.05 0.11 -0.04 2.79 2.76 2a55A23 ASN 57 HD21 -0.07 0.00 -0.07 -0.04 7.03 6.85 2a55A23 ASN 57 HD22 -0.10 0.08 -0.13 -0.04 7.74 7.55 2a55A23 THR 58 H -0.10 -0.09 -1.17 -0.55 8.28 6.37 2a55A23 THR 58 HA -0.57 -0.09 0.20 -0.75 4.39 3.18 2a55A23 THR 58 HB -0.21 0.32 0.62 -0.04 4.32 5.01 2a55A23 THR 58 HG23 -0.31 -0.02 -0.19 -0.04 1.22 0.66 2a55A23 PHE 59 H -0.93 0.02 0.02 -0.55 8.34 6.90 2a55A23 PHE 59 HA 0.03 0.10 0.41 -0.75 4.62 4.41 2a55A23 PHE 59 HB2 0.03 -0.04 -0.44 -0.04 3.15 2.65 2a55A23 PHE 59 HB3 0.02 0.42 0.12 -0.04 3.06 3.58 2a55A23 PHE 59 HD2 0.02 0.10 0.02 -0.04 7.28 7.38 2a55A23 PHE 59 HE2 -0.34 0.13 -0.24 -0.04 7.38 6.89 2a55A23 PHE 59 HZ -0.31 -0.06 -0.26 -0.04 7.32 6.65 2a55A23 CYS 60 H -0.16 0.06 -0.13 -0.55 8.50 7.73 2a55A23 CYS 60 HA 0.18 0.03 0.86 -0.75 4.58 4.89 2a55A23 CYS 60 HB2 0.21 -0.01 0.11 -0.04 2.97 3.23 2a55A23 CYS 60 HB3 0.27 0.18 -0.26 -0.04 2.97 3.12 2a55A23 ILE 61 H 0.09 -0.01 0.16 -0.55 8.25 7.94 2a55A23 ILE 61 HA 0.07 -0.01 0.51 -0.75 4.18 3.99 2a55A23 ILE 61 HB 0.01 0.01 0.02 -0.04 1.89 1.89 2a55A23 ILE 61 HG12 -0.02 0.07 -0.33 -0.04 1.49 1.16 2a55A23 ILE 61 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.09 2a55A23 ILE 61 HG23 -0.03 -0.06 -0.05 -0.04 0.93 0.74 2a55A23 ILE 61 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 2a55A23 TYR 62 H 0.33 0.16 0.21 -0.55 8.29 8.44 2a55A23 TYR 62 HA -0.07 -0.10 0.60 -0.75 4.56 4.25 2a55A23 TYR 62 HB2 -0.76 0.00 0.12 -0.04 3.06 2.38 2a55A23 TYR 62 HB3 -0.21 -0.04 0.12 -0.04 2.98 2.81 2a55A23 TYR 62 HD2 -1.62 -0.01 -0.29 -0.04 7.15 5.19 2a55A23 TYR 62 HE2 -0.20 -0.05 -0.11 -0.04 6.85 6.45 2a55A23 LYS 63 H -0.09 0.15 0.33 -0.55 8.42 8.24 2a55A23 LYS 63 HA 0.09 0.01 0.52 -0.75 4.32 4.19 2a55A23 LYS 63 HB2 -0.05 0.12 -0.08 -0.04 1.87 1.82 2a55A23 LYS 63 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.75 2a55A23 LYS 63 HG2 -0.05 0.33 -0.12 -0.04 1.46 1.58 2a55A23 LYS 63 HG3 -0.07 -0.15 0.13 -0.04 1.46 1.33 2a55A23 LYS 63 HD2 -0.27 0.26 0.07 -0.04 1.69 1.71 2a55A23 LYS 63 HD3 -0.15 -0.09 -0.09 -0.04 1.68 1.31 2a55A23 LYS 63 HE2 -0.26 0.03 -0.13 -0.04 2.99 2.59 2a55A23 LYS 63 HE3 -0.91 -0.06 -0.07 -0.04 2.99 1.91 2a55A23 ARG 64 H 0.05 0.17 0.14 -0.55 8.46 8.26 2a55A23 ARG 64 HA -0.09 0.05 1.13 -0.75 4.34 4.67 2a55A23 ARG 64 HB2 0.05 -0.13 0.02 -0.04 1.90 1.80 2a55A23 ARG 64 HB3 -0.04 0.31 0.14 -0.04 1.80 2.16 2a55A23 ARG 64 HG2 -0.10 0.03 -0.21 -0.04 1.67 1.34 2a55A23 ARG 64 HG3 -0.15 -0.06 -0.31 -0.04 1.67 1.10 2a55A23 ARG 64 HD2 -0.16 -0.15 -0.02 -0.04 3.22 2.84 2a55A23 ARG 64 HD3 0.30 -0.09 -0.05 -0.04 3.22 3.35 2a55A23 CYS 65 H -0.30 0.57 0.20 -0.55 8.50 8.43 2a55A23 CYS 65 HA -0.32 0.13 0.67 -0.75 4.58 4.30 2a55A23 CYS 65 HB2 -1.69 0.00 -0.07 -0.04 2.97 1.17 2a55A23 CYS 65 HB3 -1.89 -0.04 -0.10 -0.04 2.97 0.90 2a55A23 ARG 66 H -0.05 0.10 0.10 -0.55 8.46 8.06 2a55A23 ARG 66 HA 0.09 0.03 0.35 -0.75 4.34 4.06 2a55A23 ARG 66 HB2 0.08 0.02 0.10 -0.04 1.90 2.06 2a55A23 ARG 66 HB3 0.18 -0.03 0.05 -0.04 1.80 1.97 2a55A23 ARG 66 HG2 0.10 -0.02 -0.06 -0.04 1.67 1.65 2a55A23 ARG 66 HG3 0.16 0.17 -0.30 -0.04 1.67 1.65 2a55A23 ARG 66 HD2 0.09 0.00 -0.00 -0.04 3.22 3.27 2a55A23 ARG 66 HD3 0.09 -0.04 0.06 -0.04 3.22 3.29 2a55A23 HIS 67 H 0.24 0.06 0.14 -0.55 8.41 8.30 2a55A23 HIS 67 HA 0.31 0.11 0.34 -0.75 4.63 4.64 2a55A23 HIS 67 HB2 0.11 0.05 0.11 -0.04 3.26 3.49 2a55A23 HIS 67 HB3 0.09 -0.03 0.13 -0.04 3.20 3.35 2a55A23 HIS 67 HD2 0.06 -0.03 -0.07 -0.04 6.97 6.89 2a55A23 HIS 67 HE1 0.07 0.01 -0.06 -0.04 7.75 7.73 2a55A23 PRO 68 HA -0.09 0.04 0.34 -0.51 4.44 4.21 2a55A23 PRO 68 HB2 -0.20 0.08 -0.05 -0.04 2.28 2.07 2a55A23 PRO 68 HB3 -0.27 -0.11 0.10 -0.04 2.02 1.69 2a55A23 PRO 68 HG2 -0.19 0.05 0.02 -0.04 2.03 1.87 2a55A23 PRO 68 HG3 -0.69 0.06 0.06 -0.04 2.03 1.41 2a55A23 PRO 68 HD2 -0.09 0.01 0.15 -0.04 3.68 3.70 2a55A23 PRO 68 HD3 0.77 0.27 0.15 -0.04 3.65 4.81 2a55A23 GLY 69 H -0.82 -0.02 -0.56 -0.55 8.43 6.47 2a55A23 GLY 69 HA2 0.17 -0.01 0.20 -0.51 4.01 3.85 2a55A23 GLY 69 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 2a55A23 GLU 70 H 0.04 0.14 0.12 -0.55 8.60 8.35 2a55A23 GLU 70 HA 0.07 0.06 0.55 -0.75 4.29 4.22 2a55A23 GLU 70 HB2 0.05 0.00 0.06 -0.04 2.09 2.17 2a55A23 GLU 70 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 2a55A23 GLU 70 HG2 0.01 0.00 -0.45 -0.04 2.34 1.86 2a55A23 GLU 70 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2a55A23 LEU 71 H 0.04 0.13 0.01 -0.55 8.37 8.01 2a55A23 LEU 71 HA -0.04 0.19 0.63 -0.75 4.35 4.37 2a55A23 LEU 71 HB2 0.07 0.02 -0.21 -0.04 1.64 1.47 2a55A23 LEU 71 HB3 0.04 -0.09 -0.39 -0.04 1.64 1.16 2a55A23 LEU 71 HG -0.06 0.05 -0.14 -0.04 1.64 1.45 2a55A23 LEU 71 HD13 0.13 -0.03 -0.15 -0.04 0.93 0.84 2a55A23 LEU 71 HD23 -0.05 -0.01 -0.47 -0.04 0.89 0.33 2a55A23 ARG 72 H -0.05 0.27 -0.01 -0.55 8.46 8.12 2a55A23 ARG 72 HA -0.03 -0.03 0.49 -0.75 4.34 4.01 2a55A23 ARG 72 HB2 -0.05 0.01 0.06 -0.04 1.90 1.88 2a55A23 ARG 72 HB3 -0.08 0.04 0.12 -0.04 1.80 1.85 2a55A23 ARG 72 HG2 -0.12 0.04 -0.24 -0.04 1.67 1.32 2a55A23 ARG 72 HG3 -0.06 -0.06 0.00 -0.04 1.67 1.51 2a55A23 ARG 72 HD2 -0.09 0.03 -0.00 -0.04 3.22 3.11 2a55A23 ARG 72 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2a55A23 ASN 73 H -0.02 0.09 0.24 -0.55 8.53 8.29 2a55A23 ASN 73 HA 0.06 -0.03 0.37 -0.75 4.76 4.40 2a55A23 ASN 73 HB2 -0.21 0.25 0.26 -0.04 2.88 3.13 2a55A23 ASN 73 HB3 -0.19 -0.03 0.16 -0.04 2.79 2.69 2a55A23 ASN 73 HD21 -0.48 0.11 -0.07 -0.04 7.03 6.55 2a55A23 ASN 73 HD22 -0.33 -0.03 -0.07 -0.04 7.74 7.27 2a55A23 GLY 74 H 0.03 0.24 0.17 -0.55 8.43 8.33 2a55A23 GLY 74 HA2 0.07 0.10 0.65 -0.51 4.01 4.32 2a55A23 GLY 74 HA3 0.04 0.00 0.16 -0.51 4.01 3.71 2a55A23 GLN 75 H 0.08 0.36 0.29 -0.55 8.47 8.65 2a55A23 GLN 75 HA 0.06 0.14 0.96 -0.75 4.36 4.76 2a55A23 GLN 75 HB2 0.04 -0.01 0.01 -0.04 2.15 2.15 2a55A23 GLN 75 HB3 0.04 0.02 -0.07 -0.04 2.02 1.97 2a55A23 GLN 75 HG2 0.04 0.07 -0.06 -0.04 2.40 2.41 2a55A23 GLN 75 HG3 0.04 -0.06 -0.40 -0.04 2.39 1.94 2a55A23 GLN 75 HE21 0.03 -0.01 -0.14 -0.04 6.97 6.82 2a55A23 GLN 75 HE22 0.02 -0.00 -0.08 -0.04 7.69 7.59 2a55A23 VAL 76 H 0.06 0.16 0.11 -0.55 8.24 8.02 2a55A23 VAL 76 HA 0.03 0.25 0.89 -0.75 4.13 4.54 2a55A23 VAL 76 HB 0.11 -0.06 0.17 -0.04 2.12 2.29 2a55A23 VAL 76 HG13 0.01 0.01 -0.20 -0.04 0.97 0.74 2a55A23 VAL 76 HG23 0.12 0.08 -0.11 -0.04 0.95 1.00 2a55A23 GLU 77 H -0.14 0.61 0.09 -0.55 8.60 8.61 2a55A23 GLU 77 HA -0.02 0.02 0.52 -0.75 4.29 4.06 2a55A23 GLU 77 HB2 -0.05 -0.03 0.01 -0.04 2.09 1.98 2a55A23 GLU 77 HB3 -0.13 0.16 0.19 -0.04 1.99 2.17 2a55A23 GLU 77 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 2a55A23 GLU 77 HG3 -0.04 -0.03 -0.20 -0.04 2.34 2.02 2a55A23 ILE 78 H 0.03 0.29 0.31 -0.55 8.25 8.33 2a55A23 ILE 78 HA 0.05 0.16 0.89 -0.75 4.18 4.53 2a55A23 ILE 78 HB 0.15 0.12 -0.00 -0.04 1.89 2.12 2a55A23 ILE 78 HG12 0.20 0.03 -0.04 -0.04 1.49 1.63 2a55A23 ILE 78 HG13 0.12 -0.31 0.08 -0.04 1.21 1.07 2a55A23 ILE 78 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 2a55A23 ILE 78 HD13 0.24 0.06 -0.12 -0.04 0.88 1.02 2a55A23 LYS 79 H 0.04 -0.04 0.19 -0.55 8.42 8.05 2a55A23 LYS 79 HA 0.01 0.09 0.44 -0.75 4.32 4.11 2a55A23 LYS 79 HB2 0.00 0.01 0.21 -0.04 1.87 2.05 2a55A23 LYS 79 HB3 0.00 0.20 -0.16 -0.04 1.79 1.80 2a55A23 LYS 79 HG2 0.00 0.03 -0.16 -0.04 1.46 1.29 2a55A23 LYS 79 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.37 2a55A23 LYS 79 HD2 -0.00 -0.03 -0.64 -0.04 1.69 0.98 2a55A23 LYS 79 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.47 2a55A23 LYS 79 HE2 -0.03 0.17 0.13 -0.04 2.99 3.22 2a55A23 LYS 79 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2a55A23 THR 80 H 0.03 -0.16 0.24 -0.55 8.28 7.85 2a55A23 THR 80 HA -0.00 0.30 0.75 -0.75 4.39 4.68 2a55A23 THR 80 HB -0.02 0.17 0.21 -0.04 4.32 4.64 2a55A23 THR 80 HG23 -0.00 -0.00 -0.25 -0.04 1.22 0.92 2a55A23 ASP 81 H 0.02 -0.02 0.10 -0.55 8.40 7.95 2a55A23 ASP 81 HA 0.02 0.02 0.28 -0.75 4.63 4.19 2a55A23 ASP 81 HB2 -0.02 0.38 -0.30 -0.04 2.71 2.73 2a55A23 ASP 81 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 2a55A23 LEU 82 H 0.04 -0.24 -0.84 -0.55 8.37 6.78 2a55A23 LEU 82 HA 0.02 -0.00 0.16 -0.75 4.35 3.76 2a55A23 LEU 82 HB2 0.04 0.32 0.26 -0.04 1.64 2.22 2a55A23 LEU 82 HB3 -0.05 0.03 0.13 -0.04 1.64 1.71 2a55A23 LEU 82 HG 0.23 -0.20 -0.21 -0.04 1.64 1.42 2a55A23 LEU 82 HD13 0.29 -0.00 -0.18 -0.04 0.93 0.99 2a55A23 LEU 82 HD23 0.58 0.03 -0.12 -0.04 0.89 1.34 2a55A23 SER 83 H -0.05 0.14 -0.07 -0.55 8.46 7.94 2a55A23 SER 83 HA -0.09 0.12 0.98 -0.75 4.49 4.75 2a55A23 SER 83 HB2 -0.07 0.00 -0.04 -0.04 3.95 3.80 2a55A23 SER 83 HB3 -0.11 0.01 -0.01 -0.04 3.93 3.78 2a55A23 PHE 84 H 0.03 0.46 0.29 -0.55 8.34 8.57 2a55A23 PHE 84 HA -0.16 -0.13 0.25 -0.75 4.62 3.83 2a55A23 PHE 84 HB2 -0.10 0.07 0.05 -0.04 3.15 3.13 2a55A23 PHE 84 HB3 -0.08 -0.01 0.10 -0.04 3.06 3.03 2a55A23 PHE 84 HD2 -0.06 -0.00 -0.27 -0.04 7.28 6.91 2a55A23 PHE 84 HE2 -0.03 -0.09 0.02 -0.04 7.38 7.24 2a55A23 PHE 84 HZ -0.02 -0.04 0.01 -0.04 7.32 7.22 2a55A23 GLY 85 H -0.69 0.37 0.31 -0.55 8.43 7.87 2a55A23 GLY 85 HA2 -0.56 -0.04 0.44 -0.51 4.01 3.34 2a55A23 GLY 85 HA3 -0.49 0.12 0.70 -0.51 4.01 3.82 2a55A23 SER 86 H -0.16 -0.03 0.27 -0.55 8.46 8.00 2a55A23 SER 86 HA -0.05 0.10 0.63 -0.75 4.49 4.42 2a55A23 SER 86 HB2 -0.03 -0.07 -0.11 -0.04 3.95 3.70 2a55A23 SER 86 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 2a55A23 GLN 87 H 0.01 0.21 0.20 -0.55 8.47 8.34 2a55A23 GLN 87 HA 0.12 0.82 1.19 -0.75 4.36 5.74 2a55A23 GLN 87 HB2 -0.00 -0.09 -0.02 -0.04 2.15 2.00 2a55A23 GLN 87 HB3 0.04 -0.02 -0.13 -0.04 2.02 1.87 2a55A23 GLN 87 HG2 -0.00 0.00 -0.02 -0.04 2.40 2.34 2a55A23 GLN 87 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 2a55A23 GLN 87 HE21 -0.02 0.02 0.06 -0.04 6.97 6.99 2a55A23 GLN 87 HE22 -0.01 0.02 0.07 -0.04 7.69 7.73 2a55A23 ILE 88 H -0.04 0.28 0.20 -0.55 8.25 8.14 2a55A23 ILE 88 HA -0.12 0.21 1.07 -0.75 4.18 4.59 2a55A23 ILE 88 HB -0.22 0.12 -0.02 -0.04 1.89 1.73 2a55A23 ILE 88 HG12 0.06 0.02 0.06 -0.04 1.49 1.58 2a55A23 ILE 88 HG13 -0.58 0.03 0.16 -0.04 1.21 0.78 2a55A23 ILE 88 HG23 0.10 -0.04 -0.12 -0.04 0.93 0.83 2a55A23 ILE 88 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 2a55A23 GLU 89 H -0.16 0.10 0.08 -0.55 8.60 8.07 2a55A23 GLU 89 HA -0.21 0.46 0.60 -0.75 4.29 4.38 2a55A23 GLU 89 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 2a55A23 GLU 89 HB3 -0.04 0.05 0.21 -0.04 1.99 2.16 2a55A23 GLU 89 HG2 -0.06 -0.04 0.07 -0.04 2.34 2.27 2a55A23 GLU 89 HG3 -0.08 -0.02 0.15 -0.04 2.34 2.35 2a55A23 PHE 90 H 0.08 0.21 0.28 -0.55 8.34 8.36 2a55A23 PHE 90 HA -0.02 0.31 1.05 -0.75 4.62 5.21 2a55A23 PHE 90 HB2 -0.03 -0.09 -0.03 -0.04 3.15 2.96 2a55A23 PHE 90 HB3 -0.04 -0.10 0.10 -0.04 3.06 2.98 2a55A23 PHE 90 HD2 -0.06 -0.12 -0.09 -0.04 7.28 6.97 2a55A23 PHE 90 HE2 -0.16 -0.02 -0.30 -0.04 7.38 6.87 2a55A23 PHE 90 HZ -0.35 -0.01 -0.10 -0.04 7.32 6.82 2a55A23 SER 91 H 0.17 0.22 0.15 -0.55 8.46 8.45 2a55A23 SER 91 HA 0.08 0.04 0.58 -0.75 4.49 4.43 2a55A23 SER 91 HB2 0.05 0.02 -0.10 -0.04 3.95 3.88 2a55A23 SER 91 HB3 0.05 0.16 -0.12 -0.04 3.93 3.97 2a55A23 CYS 92 H 0.06 0.10 0.06 -0.55 8.50 8.17 2a55A23 CYS 92 HA 0.08 0.23 0.83 -0.75 4.58 4.96 2a55A23 CYS 92 HB2 0.01 -0.16 -0.27 -0.04 2.97 2.51 2a55A23 CYS 92 HB3 0.08 -0.02 -0.15 -0.04 2.97 2.84 2a55A23 SER 93 H 0.15 0.32 0.01 -0.55 8.46 8.40 2a55A23 SER 93 HA 0.04 -0.04 0.22 -0.75 4.49 3.96 2a55A23 SER 93 HB2 0.04 -0.03 0.06 -0.04 3.95 3.99 2a55A23 SER 93 HB3 0.10 -0.03 0.00 -0.04 3.93 3.95 2a55A23 GLU 94 H -0.08 0.02 0.13 -0.55 8.60 8.13 2a55A23 GLU 94 HA -0.12 0.06 0.38 -0.75 4.29 3.85 2a55A23 GLU 94 HB2 -0.08 0.02 0.14 -0.04 2.09 2.13 2a55A23 GLU 94 HB3 -0.15 -0.01 0.10 -0.04 1.99 1.89 2a55A23 GLU 94 HG2 -0.22 0.03 -0.25 -0.04 2.34 1.86 2a55A23 GLU 94 HG3 -0.10 -0.10 0.09 -0.04 2.34 2.19 2a55A23 GLY 95 H -0.18 0.10 0.12 -0.55 8.43 7.93 2a55A23 GLY 95 HA2 -0.23 -0.06 0.43 -0.51 4.01 3.64 2a55A23 GLY 95 HA3 -0.66 0.12 0.47 -0.51 4.01 3.44 2a55A23 PHE 96 H -0.60 0.59 -0.89 -0.55 8.34 6.90 2a55A23 PHE 96 HA 0.12 0.24 0.88 -0.75 4.62 5.12 2a55A23 PHE 96 HB2 -0.03 0.04 -0.19 -0.04 3.15 2.92 2a55A23 PHE 96 HB3 -0.03 -0.12 -0.46 -0.04 3.06 2.40 2a55A23 PHE 96 HD2 -0.03 -0.03 -0.24 -0.04 7.28 6.94 2a55A23 PHE 96 HE2 -0.08 -0.07 -0.06 -0.04 7.38 7.13 2a55A23 PHE 96 HZ -0.08 -0.06 -0.04 -0.04 7.32 7.10 2a55A23 PHE 97 H 0.50 0.36 0.23 -0.55 8.34 8.87 2a55A23 PHE 97 HA 0.04 0.18 0.84 -0.75 4.62 4.93 2a55A23 PHE 97 HB2 0.02 -0.03 0.14 -0.04 3.15 3.23 2a55A23 PHE 97 HB3 0.03 -0.04 0.03 -0.04 3.06 3.03 2a55A23 PHE 97 HD2 0.04 0.10 0.05 -0.04 7.28 7.42 2a55A23 PHE 97 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 2a55A23 PHE 97 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2a55A23 LEU 98 H 0.14 0.09 0.18 -0.55 8.37 8.23 2a55A23 LEU 98 HA -0.12 0.18 0.56 -0.75 4.35 4.22 2a55A23 LEU 98 HB2 0.04 -0.07 0.07 -0.04 1.64 1.63 2a55A23 LEU 98 HB3 0.05 -0.01 0.08 -0.04 1.64 1.71 2a55A23 LEU 98 HG -0.05 0.02 -0.14 -0.04 1.64 1.42 2a55A23 LEU 98 HD13 0.11 0.00 -0.22 -0.04 0.93 0.77 2a55A23 LEU 98 HD23 -0.01 0.02 -0.44 -0.04 0.89 0.42 2a55A23 ILE 99 H -0.18 0.21 0.01 -0.55 8.25 7.74 2a55A23 ILE 99 HA -0.06 0.01 0.60 -0.75 4.18 3.97 2a55A23 ILE 99 HB -0.18 -0.03 0.26 -0.04 1.89 1.90 2a55A23 ILE 99 HG12 -0.81 0.05 -0.46 -0.04 1.49 0.23 2a55A23 ILE 99 HG13 -0.58 0.15 -0.37 -0.04 1.21 0.37 2a55A23 ILE 99 HG23 0.02 0.00 0.05 -0.04 0.93 0.95 2a55A23 ILE 99 HD13 -0.69 -0.04 -0.06 -0.04 0.88 0.06 2a55A23 GLY 100 H -0.09 0.00 0.02 -0.55 8.43 7.82 2a55A23 GLY 100 HA2 -0.15 0.08 0.31 -0.51 4.01 3.74 2a55A23 GLY 100 HA3 -0.09 0.10 0.51 -0.51 4.01 4.03 2a55A23 SER 101 H -0.11 -0.04 0.11 -0.55 8.46 7.87 2a55A23 SER 101 HA -0.05 -0.08 0.44 -0.75 4.49 4.04 2a55A23 SER 101 HB2 -0.24 0.33 -0.06 -0.04 3.95 3.94 2a55A23 SER 101 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 2a55A23 THR 102 H 0.04 0.09 0.10 -0.55 8.28 7.96 2a55A23 THR 102 HA 0.24 0.08 0.33 -0.75 4.39 4.29 2a55A23 THR 102 HB 0.08 0.04 0.18 -0.04 4.32 4.57 2a55A23 THR 102 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 2a55A23 THR 103 H 0.10 -0.04 -0.72 -0.55 8.28 7.07 2a55A23 THR 103 HA 0.01 0.17 0.81 -0.75 4.39 4.63 2a55A23 THR 103 HB 0.03 -0.04 -0.05 -0.04 4.32 4.22 2a55A23 THR 103 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 2a55A23 SER 104 H 0.02 0.03 0.00 -0.55 8.46 7.97 2a55A23 SER 104 HA 0.07 0.12 0.71 -0.75 4.49 4.63 2a55A23 SER 104 HB2 0.20 0.26 -0.14 -0.04 3.95 4.23 2a55A23 SER 104 HB3 -0.21 -0.17 0.16 -0.04 3.93 3.67 2a55A23 ARG 105 H 0.20 0.15 0.12 -0.55 8.46 8.39 2a55A23 ARG 105 HA 0.21 0.32 0.80 -0.75 4.34 4.92 2a55A23 ARG 105 HB2 0.14 -0.00 0.03 -0.04 1.90 2.03 2a55A23 ARG 105 HB3 0.06 0.05 -0.05 -0.04 1.80 1.81 2a55A23 ARG 105 HG2 0.06 0.01 -0.18 -0.04 1.67 1.52 2a55A23 ARG 105 HG3 0.08 -0.05 -0.11 -0.04 1.67 1.54 2a55A23 ARG 105 HD2 0.05 0.02 -0.06 -0.04 3.22 3.18 2a55A23 ARG 105 HD3 0.02 0.04 -0.07 -0.04 3.22 3.16 2a55A23 CYS 106 H 0.04 0.19 0.30 -0.55 8.50 8.48 2a55A23 CYS 106 HA -0.23 0.14 0.80 -0.75 4.58 4.54 2a55A23 CYS 106 HB2 -0.22 -0.00 0.14 -0.04 2.97 2.85 2a55A23 CYS 106 HB3 -0.23 -0.07 -0.03 -0.04 2.97 2.60 2a55A23 GLU 107 H 0.06 0.65 0.30 -0.55 8.60 9.06 2a55A23 GLU 107 HA 0.41 0.18 0.89 -0.75 4.29 5.02 2a55A23 GLU 107 HB2 0.14 0.00 -0.15 -0.04 2.09 2.04 2a55A23 GLU 107 HB3 0.14 0.04 -0.03 -0.04 1.99 2.09 2a55A23 GLU 107 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 2a55A23 GLU 107 HG3 0.19 -0.21 0.16 -0.04 2.34 2.43 2a55A23 VAL 108 H 0.16 0.25 0.12 -0.55 8.24 8.22 2a55A23 VAL 108 HA -0.00 -0.14 0.73 -0.75 4.13 3.96 2a55A23 VAL 108 HB -0.20 -0.01 -0.02 -0.04 2.12 1.85 2a55A23 VAL 108 HG13 -0.11 -0.07 -0.65 -0.04 0.97 0.10 2a55A23 VAL 108 HG23 -0.36 0.05 -0.20 -0.04 0.95 0.39 2a55A23 GLN 109 H -0.00 0.13 -0.34 -0.55 8.47 7.71 2a55A23 GLN 109 HA -0.00 0.12 0.53 -0.75 4.36 4.26 2a55A23 GLN 109 HB2 0.02 0.03 -0.01 -0.04 2.15 2.15 2a55A23 GLN 109 HB3 0.03 0.15 -0.07 -0.04 2.02 2.10 2a55A23 GLN 109 HG2 0.05 -0.15 -0.30 -0.04 2.40 1.96 2a55A23 GLN 109 HG3 0.04 -0.00 0.03 -0.04 2.39 2.42 2a55A23 GLN 109 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 2a55A23 GLN 109 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2a55A23 ASP 110 H -0.01 0.22 -0.02 -0.55 8.40 8.04 2a55A23 ASP 110 HA -0.01 0.07 0.40 -0.75 4.63 4.34 2a55A23 ASP 110 HB2 0.01 0.25 -0.01 -0.04 2.71 2.92 2a55A23 ASP 110 HB3 0.00 0.04 0.05 -0.04 2.70 2.74 2a55A23 ARG 111 H -0.00 0.73 0.16 -0.55 8.46 8.80 2a55A23 ARG 111 HA -0.01 0.13 0.46 -0.75 4.34 4.16 2a55A23 ARG 111 HB2 0.01 0.09 0.19 -0.04 1.90 2.14 2a55A23 ARG 111 HB3 -0.00 0.06 0.30 -0.04 1.80 2.12 2a55A23 ARG 111 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 2a55A23 ARG 111 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 2a55A23 ARG 111 HD2 0.02 0.01 0.10 -0.04 3.22 3.30 2a55A23 ARG 111 HD3 0.01 0.01 0.10 -0.04 3.22 3.31 2a55A23 GLY 112 H -0.03 0.28 -1.16 -0.55 8.43 6.98 2a55A23 GLY 112 HA2 -0.05 0.00 0.23 -0.51 4.01 3.68 2a55A23 GLY 112 HA3 -0.03 0.15 0.37 -0.51 4.01 3.99 2a55A23 VAL 113 H -0.03 0.13 -1.46 -0.55 8.24 6.33 2a55A23 VAL 113 HA -0.04 0.01 0.60 -0.75 4.13 3.94 2a55A23 VAL 113 HB -0.11 -0.06 -0.41 -0.04 2.12 1.50 2a55A23 VAL 113 HG13 0.00 0.12 -0.13 -0.04 0.97 0.92 2a55A23 VAL 113 HG23 -0.04 0.04 -0.43 -0.04 0.95 0.48 2a55A23 GLY 114 H 0.03 0.53 -0.50 -0.55 8.43 7.95 2a55A23 GLY 114 HA2 0.04 0.21 1.01 -0.51 4.01 4.76 2a55A23 GLY 114 HA3 0.07 0.01 0.14 -0.51 4.01 3.71 2a55A23 TRP 115 H 0.23 0.12 0.12 -0.55 7.97 7.89 2a55A23 TRP 115 HA 0.06 0.12 0.64 -0.75 4.62 4.68 2a55A23 TRP 115 HB2 0.03 -0.01 0.08 -0.04 3.23 3.28 2a55A23 TRP 115 HB3 0.03 0.01 -0.14 -0.04 3.23 3.08 2a55A23 TRP 115 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.13 2a55A23 TRP 115 HE1 0.02 0.28 -0.11 -0.04 10.20 10.35 2a55A23 TRP 115 HE3 0.06 -0.13 0.16 -0.04 7.59 7.63 2a55A23 TRP 115 HZ2 0.03 -0.04 -0.10 -0.04 7.44 7.29 2a55A23 TRP 115 HZ3 0.03 -0.09 -0.99 -0.04 7.13 6.03 2a55A23 TRP 115 HH2 0.00 0.02 -0.15 -0.04 7.19 7.03 2a55A23 SER 116 H 0.91 0.16 0.21 -0.55 8.46 9.19 2a55A23 SER 116 HA 0.21 0.15 0.80 -0.75 4.49 4.88 2a55A23 SER 116 HB2 0.25 0.10 0.14 -0.04 3.95 4.40 2a55A23 SER 116 HB3 0.24 -0.16 0.26 -0.04 3.93 4.23 2a55A23 HIS 117 H -0.10 0.05 0.12 -0.55 8.41 7.94 2a55A23 HIS 117 HA -0.11 0.06 0.40 -0.75 4.63 4.23 2a55A23 HIS 117 HB2 -0.06 0.10 -0.09 -0.04 3.26 3.17 2a55A23 HIS 117 HB3 -0.12 0.05 0.01 -0.04 3.20 3.10 2a55A23 HIS 117 HD2 -0.32 0.34 -0.05 -0.04 6.97 6.89 2a55A23 HIS 117 HE1 -0.10 -0.09 -0.00 -0.04 7.75 7.51 2a55A23 PRO 118 HA -0.53 0.07 0.53 -0.51 4.44 4.00 2a55A23 PRO 118 HB2 -0.32 -0.11 0.24 -0.04 2.28 2.05 2a55A23 PRO 118 HB3 -0.30 -0.01 0.11 -0.04 2.02 1.78 2a55A23 PRO 118 HG2 -0.53 0.20 -0.00 -0.04 2.03 1.66 2a55A23 PRO 118 HG3 -0.31 -0.01 0.06 -0.04 2.03 1.72 2a55A23 PRO 118 HD2 -1.61 0.14 0.12 -0.04 3.68 2.29 2a55A23 PRO 118 HD3 -0.40 0.06 0.11 -0.04 3.65 3.38 2a55A23 LEU 119 H -0.32 0.06 0.09 -0.55 8.37 7.65 2a55A23 LEU 119 HA -0.68 0.05 0.31 -0.75 4.35 3.28 2a55A23 LEU 119 HB2 -0.21 0.01 -0.00 -0.04 1.64 1.39 2a55A23 LEU 119 HB3 -0.20 -0.02 -0.00 -0.04 1.64 1.38 2a55A23 LEU 119 HG -0.10 0.07 -0.32 -0.04 1.64 1.24 2a55A23 LEU 119 HD13 -0.08 -0.03 -0.27 -0.04 0.93 0.52 2a55A23 LEU 119 HD23 -0.16 0.05 -0.02 -0.04 0.89 0.71 2a55A23 PRO 120 HA -0.15 0.19 0.55 -0.51 4.44 4.51 2a55A23 PRO 120 HB2 -0.18 -0.23 -0.25 -0.04 2.28 1.58 2a55A23 PRO 120 HB3 -0.25 0.07 -0.21 -0.04 2.02 1.58 2a55A23 PRO 120 HG2 -0.16 0.02 -0.26 -0.04 2.03 1.59 2a55A23 PRO 120 HG3 -0.25 -0.01 -0.15 -0.04 2.03 1.57 2a55A23 PRO 120 HD2 -0.27 0.04 0.01 -0.04 3.68 3.41 2a55A23 PRO 120 HD3 -0.95 0.19 0.08 -0.04 3.65 2.93 2a55A23 GLN 121 H -0.16 0.48 0.12 -0.55 8.47 8.37 2a55A23 GLN 121 HA -0.15 0.16 0.89 -0.75 4.36 4.50 2a55A23 GLN 121 HB2 -0.12 0.05 0.09 -0.04 2.15 2.13 2a55A23 GLN 121 HB3 -0.18 -0.05 0.13 -0.04 2.02 1.87 2a55A23 GLN 121 HG2 -0.14 0.02 -0.15 -0.04 2.40 2.09 2a55A23 GLN 121 HG3 -0.11 0.02 -0.00 -0.04 2.39 2.26 2a55A23 GLN 121 HE21 -0.07 0.03 -0.02 -0.04 6.97 6.87 2a55A23 GLN 121 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.55 2a55A23 CYS 122 H -0.17 0.20 0.08 -0.55 8.50 8.07 2a55A23 CYS 122 HA -0.19 0.31 0.90 -0.75 4.58 4.85 2a55A23 CYS 122 HB2 -0.17 0.07 0.13 -0.04 2.97 2.95 2a55A23 CYS 122 HB3 -0.24 -0.06 -0.01 -0.04 2.97 2.61 2a55A23 GLU 123 H -0.22 0.35 0.18 -0.55 8.60 8.37 2a55A23 GLU 123 HA -0.08 0.14 0.86 -0.75 4.29 4.46 2a55A23 GLU 123 HB2 -0.08 0.00 -0.17 -0.04 2.09 1.80 2a55A23 GLU 123 HB3 0.00 -0.02 0.00 -0.04 1.99 1.94 2a55A23 GLU 123 HG2 0.13 0.22 -0.11 -0.04 2.34 2.54 2a55A23 GLU 123 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2a55A23 ILE 124 H 0.10 0.12 0.10 -0.55 8.25 8.02 2a55A23 ILE 124 HA 0.40 0.19 0.34 -0.75 4.18 4.36 2a55A23 ILE 124 HB 0.33 -0.01 0.01 -0.04 1.89 2.18 2a55A23 ILE 124 HG12 0.08 0.21 -0.14 -0.04 1.49 1.59 2a55A23 ILE 124 HG13 -0.02 -0.04 0.06 -0.04 1.21 1.17 2a55A23 ILE 124 HG23 0.07 0.00 -0.07 -0.04 0.93 0.89 2a55A23 ILE 124 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 2a55A23 LEU 125 H 0.15 0.65 0.41 -0.55 8.37 9.03 2a55A23 LEU 125 HA 0.12 0.07 0.56 -0.75 4.35 4.34 2a55A23 LEU 125 HB2 0.18 -0.06 0.22 -0.04 1.64 1.94 2a55A23 LEU 125 HB3 0.09 -0.14 0.13 -0.04 1.64 1.68 2a55A23 LEU 125 HG 0.17 0.27 0.10 -0.04 1.64 2.14 2a55A23 LEU 125 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 2a55A23 LEU 125 HD23 -0.18 0.00 0.02 -0.04 0.89 0.69 2a55A23 GLU 126 H 0.08 0.16 0.17 -0.55 8.60 8.47 2a55A23 GLU 126 HA 0.11 0.38 0.83 -0.75 4.29 4.86 2a55A23 GLU 126 HB2 0.07 -0.04 0.10 -0.04 2.09 2.18 2a55A23 GLU 126 HB3 0.07 0.03 0.19 -0.04 1.99 2.24 2a55A23 GLU 126 HG2 0.08 0.08 -0.10 -0.04 2.34 2.36 2a55A23 GLU 126 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 2a55A23 HIS 127 H 0.18 -0.04 -0.20 -0.55 8.41 7.81 2a55A23 HIS 127 HA 0.03 0.23 0.77 -0.75 4.63 4.91 2a55A23 HIS 127 HB2 -0.01 -0.00 0.05 -0.04 3.26 3.26 2a55A23 HIS 127 HB3 0.02 -0.06 0.06 -0.04 3.20 3.18 2a55A23 HIS 127 HD2 0.00 0.02 0.06 -0.04 6.97 7.00 2a55A23 HIS 127 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2a55A23 HIS 128 H 0.18 -0.09 -0.06 -0.55 8.41 7.89 2a55A23 HIS 128 HA -0.16 0.24 0.91 -0.75 4.63 4.87 2a55A23 HIS 128 HB2 -0.03 0.01 -0.06 -0.04 3.26 3.14 2a55A23 HIS 128 HB3 -0.07 -0.08 0.10 -0.04 3.20 3.10 2a55A23 HIS 128 HD2 -0.96 -0.03 -0.11 -0.04 6.97 5.82 2a55A23 HIS 128 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.61 2a55A23 HIS 129 H 0.22 -0.03 0.09 -0.55 8.41 8.16 2a55A23 HIS 129 HA -0.02 0.08 0.53 -0.75 4.63 4.46 2a55A23 HIS 129 HB2 0.07 0.22 0.08 -0.04 3.26 3.59 2a55A23 HIS 129 HB3 0.06 -0.02 0.01 -0.04 3.20 3.20 2a55A23 HIS 129 HD2 0.12 -0.04 0.11 -0.04 6.97 7.11 2a55A23 HIS 129 HE1 0.09 0.01 -0.01 -0.04 7.75 7.79 2a55A23 HIS 130 H 0.21 0.05 0.06 -0.55 8.41 8.19 2a55A23 HIS 130 HA 0.07 0.19 0.65 -0.75 4.63 4.78 2a55A23 HIS 130 HB2 0.01 0.16 -0.23 -0.04 3.26 3.16 2a55A23 HIS 130 HB3 0.04 -0.11 0.06 -0.04 3.20 3.15 2a55A23 HIS 130 HD2 0.10 -0.05 -0.19 -0.04 6.97 6.78 2a55A23 HIS 130 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.71 2a55A23 HIS 131 H 0.31 0.11 0.15 -0.55 8.41 8.44 2a55A23 HIS 131 HA 0.07 0.16 0.77 -0.75 4.63 4.87 2a55A23 HIS 131 HB2 0.19 0.03 0.07 -0.04 3.26 3.51 2a55A23 HIS 131 HB3 0.12 -0.01 0.17 -0.04 3.20 3.43 2a55A23 HIS 131 HD2 0.08 -0.02 -0.13 -0.04 6.97 6.85 2a55A23 HIS 131 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2a55A23 HIS 132 H -0.23 0.21 0.08 -0.55 8.41 7.93 2a55A23 HIS 132 HA -0.15 0.06 0.18 -0.75 4.63 3.97 2a55A23 HIS 132 HB2 -0.29 -0.03 -0.12 -0.04 3.26 2.79 2a55A23 HIS 132 HB3 -0.02 0.22 -0.02 -0.04 3.20 3.33 2a55A23 HIS 132 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 2a55A23 HIS 132 HE1 0.02 -0.01 0.00 -0.04 7.75 7.73