============================================================================= 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 10.778 -2.834 -3.293 -99.200 -91.000 PHE 24 1.000 25.127 5.965 -0.812 -99.200 -91.000 TYR 32 0.840 15.251 4.359 -0.273 -99.200 -91.000 TYR 38 0.840 4.599 1.336 -0.100 -99.200 -91.000 HIS 42 0.900 6.675 -10.224 6.330 -99.200 -91.000 TRP 55 1.040 22.346 -0.877 -2.813 -99.200 -91.000 TRP6 55 1.020 23.254 0.211 -0.932 -99.200 -91.000 TYR 57 0.840 16.190 -4.232 -0.103 -99.200 -91.000 PHE 60 1.000 11.987 -1.781 2.096 -99.200 -91.000 TYR 63 0.840 0.348 1.966 -1.993 -99.200 -91.000 HIS 68 0.900 -14.569 3.605 -6.571 -99.200 -91.000 PHE 85 1.000 -4.787 -7.163 2.535 -99.200 -91.000 PHE 91 1.000 -20.098 0.389 0.639 -99.200 -91.000 PHE 97 1.000 -33.751 5.471 -1.979 -99.200 -91.000 PHE 98 1.000 -32.700 0.626 5.643 -99.200 -91.000 TRP 116 1.040 -12.958 -4.757 -3.532 -99.200 -91.000 TRP6 116 1.020 -13.544 -4.022 -1.371 -99.200 -91.000 HIS 118 0.900 -21.274 -7.436 -0.094 -99.200 -91.000 HIS 128 0.900 -45.083 4.665 0.908 -99.200 -91.000 HIS 129 0.900 -38.214 11.374 -1.768 -99.200 -91.000 HIS 130 0.900 -40.037 8.592 -6.148 -99.200 -91.000 HIS 131 0.900 -48.653 13.491 -4.573 -99.200 -91.000 HIS 132 0.900 -46.220 11.496 -9.882 -99.200 -91.000 HIS 133 0.900 -47.534 4.609 -9.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A21 MET 0 HA -0.02 0.00 0.22 -0.75 4.52 3.97 2a55A21 MET 0 HB2 -0.04 -0.19 0.09 -0.04 2.15 1.97 2a55A21 MET 0 HB3 -0.03 0.07 -0.02 -0.04 2.03 2.01 2a55A21 MET 0 HG2 -0.02 -0.03 0.05 -0.04 2.63 2.58 2a55A21 MET 0 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.50 2a55A21 MET 0 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 2a55A21 ASN 1 H -0.04 0.04 0.06 -0.55 8.53 8.04 2a55A21 ASN 1 HA -0.06 -0.07 0.30 -0.75 4.76 4.18 2a55A21 ASN 1 HB2 -0.01 0.28 -0.36 -0.04 2.88 2.76 2a55A21 ASN 1 HB3 0.02 -0.19 0.04 -0.04 2.79 2.62 2a55A21 ASN 1 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.87 2a55A21 ASN 1 HD22 -0.01 0.14 -0.19 -0.04 7.74 7.64 2a55A21 CYS 2 H -0.18 0.17 0.04 -0.55 8.50 7.99 2a55A21 CYS 2 HA -0.22 0.01 0.59 -0.75 4.58 4.21 2a55A21 CYS 2 HB2 -1.11 0.07 -0.06 -0.04 2.97 1.83 2a55A21 CYS 2 HB3 -0.93 0.02 -0.34 -0.04 2.97 1.68 2a55A21 GLY 3 H 0.02 -0.20 -0.26 -0.55 8.43 7.45 2a55A21 GLY 3 HA2 0.11 -0.01 0.31 -0.51 4.01 3.92 2a55A21 GLY 3 HA3 0.10 0.21 0.53 -0.51 4.01 4.35 2a55A21 PRO 4 HA 0.38 0.06 0.37 -0.51 4.44 4.74 2a55A21 PRO 4 HB2 0.14 -0.01 0.08 -0.04 2.28 2.45 2a55A21 PRO 4 HB3 0.16 0.01 0.12 -0.04 2.02 2.27 2a55A21 PRO 4 HG2 0.11 -0.04 0.11 -0.04 2.03 2.16 2a55A21 PRO 4 HG3 0.14 0.13 0.19 -0.04 2.03 2.45 2a55A21 PRO 4 HD2 0.13 0.08 0.19 -0.04 3.68 4.04 2a55A21 PRO 4 HD3 0.13 0.02 0.20 -0.04 3.65 3.96 2a55A21 PRO 5 HA -0.30 0.05 0.31 -0.51 4.44 3.99 2a55A21 PRO 5 HB2 -0.37 0.02 -0.02 -0.04 2.28 1.87 2a55A21 PRO 5 HB3 -1.14 -0.02 0.03 -0.04 2.02 0.85 2a55A21 PRO 5 HG2 -0.74 -0.05 -0.03 -0.04 2.03 1.17 2a55A21 PRO 5 HG3 -1.15 0.02 -0.02 -0.04 2.03 0.84 2a55A21 PRO 5 HD2 0.12 0.06 0.09 -0.04 3.68 3.90 2a55A21 PRO 5 HD3 0.47 0.11 0.05 -0.04 3.65 4.25 2a55A21 PRO 6 HA 0.04 0.12 0.47 -0.51 4.44 4.56 2a55A21 PRO 6 HB2 0.05 0.06 -0.05 -0.04 2.28 2.30 2a55A21 PRO 6 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 2a55A21 PRO 6 HG2 0.17 0.02 0.02 -0.04 2.03 2.19 2a55A21 PRO 6 HG3 0.23 0.08 0.07 -0.04 2.03 2.38 2a55A21 PRO 6 HD2 -0.27 0.04 0.08 -0.04 3.68 3.49 2a55A21 PRO 6 HD3 0.06 0.13 0.17 -0.04 3.65 3.97 2a55A21 THR 7 H 0.02 0.13 0.14 -0.55 8.28 8.02 2a55A21 THR 7 HA -0.02 0.15 0.79 -0.75 4.39 4.56 2a55A21 THR 7 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 2a55A21 THR 7 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2a55A21 LEU 8 H -0.04 0.25 0.11 -0.55 8.37 8.14 2a55A21 LEU 8 HA -0.30 0.15 0.95 -0.75 4.35 4.40 2a55A21 LEU 8 HB2 -0.21 0.17 0.07 -0.04 1.64 1.64 2a55A21 LEU 8 HB3 -1.07 -0.06 -0.11 -0.04 1.64 0.36 2a55A21 LEU 8 HG -0.25 0.04 -0.34 -0.04 1.64 1.05 2a55A21 LEU 8 HD13 -0.32 -0.04 -0.20 -0.04 0.93 0.33 2a55A21 LEU 8 HD23 -0.40 -0.00 -0.18 -0.04 0.89 0.27 2a55A21 SER 9 H 0.05 0.24 0.10 -0.55 8.46 8.31 2a55A21 SER 9 HA 0.07 0.12 0.53 -0.75 4.49 4.46 2a55A21 SER 9 HB2 0.24 0.02 0.07 -0.04 3.95 4.24 2a55A21 SER 9 HB3 0.11 0.02 0.15 -0.04 3.93 4.17 2a55A21 PHE 10 H -0.33 -0.05 -0.73 -0.55 8.34 6.68 2a55A21 PHE 10 HA 0.56 0.20 0.71 -0.75 4.62 5.35 2a55A21 PHE 10 HB2 0.29 0.33 0.25 -0.04 3.15 3.97 2a55A21 PHE 10 HB3 0.25 0.05 0.02 -0.04 3.06 3.33 2a55A21 PHE 10 HD2 0.09 -0.04 -0.00 -0.04 7.28 7.29 2a55A21 PHE 10 HE2 0.08 0.01 -0.02 -0.04 7.38 7.41 2a55A21 PHE 10 HZ 0.16 0.02 -0.05 -0.04 7.32 7.41 2a55A21 ALA 11 H 0.11 0.28 -0.32 -0.55 8.40 7.93 2a55A21 ALA 11 HA -0.13 0.11 0.41 -0.75 4.34 3.97 2a55A21 ALA 11 HB3 -0.17 0.06 0.03 -0.04 1.41 1.29 2a55A21 ALA 12 H -0.14 0.64 0.33 -0.55 8.40 8.68 2a55A21 ALA 12 HA -0.25 0.23 0.96 -0.75 4.34 4.53 2a55A21 ALA 12 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 2a55A21 PRO 13 HA -1.33 -0.08 0.42 -0.51 4.44 2.94 2a55A21 PRO 13 HB2 -0.31 0.05 0.00 -0.04 2.28 1.98 2a55A21 PRO 13 HB3 -0.37 0.01 0.11 -0.04 2.02 1.72 2a55A21 PRO 13 HG2 -0.25 0.07 0.09 -0.04 2.03 1.91 2a55A21 PRO 13 HG3 -0.45 0.09 0.10 -0.04 2.03 1.72 2a55A21 PRO 13 HD2 -0.32 0.12 0.22 -0.04 3.68 3.66 2a55A21 PRO 13 HD3 -0.47 0.21 0.25 -0.04 3.65 3.60 2a55A21 MET 14 H -0.29 -0.26 0.27 -0.55 8.47 7.64 2a55A21 MET 14 HA -0.15 0.20 0.60 -0.75 4.52 4.41 2a55A21 MET 14 HB2 -0.17 0.15 -0.16 -0.04 2.15 1.93 2a55A21 MET 14 HB3 -0.14 -0.11 -0.09 -0.04 2.03 1.65 2a55A21 MET 14 HG2 -0.08 -0.00 -0.11 -0.04 2.63 2.40 2a55A21 MET 14 HG3 -0.09 0.02 0.10 -0.04 2.56 2.55 2a55A21 MET 14 HE3 -0.09 0.00 -0.31 -0.04 2.10 1.66 2a55A21 ASP 15 H -0.13 -0.26 0.14 -0.55 8.40 7.60 2a55A21 ASP 15 HA -0.05 0.16 0.60 -0.75 4.63 4.58 2a55A21 ASP 15 HB2 -0.05 0.14 -0.18 -0.04 2.71 2.58 2a55A21 ASP 15 HB3 -0.04 -0.04 0.15 -0.04 2.70 2.73 2a55A21 ILE 16 H -0.05 0.19 -0.11 -0.55 8.25 7.73 2a55A21 ILE 16 HA 0.04 0.13 0.49 -0.75 4.18 4.08 2a55A21 ILE 16 HB -0.06 0.16 0.07 -0.04 1.89 2.02 2a55A21 ILE 16 HG12 0.05 -0.00 -0.36 -0.04 1.49 1.14 2a55A21 ILE 16 HG13 0.14 0.05 -0.10 -0.04 1.21 1.27 2a55A21 ILE 16 HG23 -0.10 -0.08 -0.03 -0.04 0.93 0.68 2a55A21 ILE 16 HD13 -0.51 0.01 -0.08 -0.04 0.88 0.26 2a55A21 THR 17 H 0.05 0.17 0.08 -0.55 8.28 8.03 2a55A21 THR 17 HA 0.01 0.05 0.49 -0.75 4.39 4.18 2a55A21 THR 17 HB 0.02 0.00 0.08 -0.04 4.32 4.38 2a55A21 THR 17 HG23 0.01 0.02 0.07 -0.04 1.22 1.29 2a55A21 LEU 18 H 0.02 0.15 0.25 -0.55 8.37 8.24 2a55A21 LEU 18 HA 0.12 0.14 0.40 -0.75 4.35 4.26 2a55A21 LEU 18 HB2 0.01 -0.06 0.17 -0.04 1.64 1.71 2a55A21 LEU 18 HB3 0.03 0.06 0.21 -0.04 1.64 1.90 2a55A21 LEU 18 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 2a55A21 LEU 18 HD13 0.06 0.02 -0.00 -0.04 0.93 0.96 2a55A21 LEU 18 HD23 -0.04 0.05 0.05 -0.04 0.89 0.91 2a55A21 THR 19 H 0.05 0.01 -1.25 -0.55 8.28 6.54 2a55A21 THR 19 HA 0.02 0.11 0.48 -0.75 4.39 4.25 2a55A21 THR 19 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2a55A21 THR 19 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.12 2a55A21 GLU 20 H 0.04 0.15 -0.13 -0.55 8.60 8.12 2a55A21 GLU 20 HA -0.05 0.14 0.65 -0.75 4.29 4.28 2a55A21 GLU 20 HB2 -0.27 0.09 0.04 -0.04 2.09 1.91 2a55A21 GLU 20 HB3 -0.30 -0.18 0.23 -0.04 1.99 1.70 2a55A21 GLU 20 HG2 -0.04 -0.06 0.00 -0.04 2.34 2.20 2a55A21 GLU 20 HG3 -0.15 0.03 0.05 -0.04 2.34 2.23 2a55A21 THR 21 H -0.17 -0.14 0.21 -0.55 8.28 7.64 2a55A21 THR 21 HA 0.14 0.21 0.64 -0.75 4.39 4.63 2a55A21 THR 21 HB 0.02 -0.04 -0.06 -0.04 4.32 4.20 2a55A21 THR 21 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 2a55A21 ARG 22 H -0.26 -0.15 0.22 -0.55 8.46 7.72 2a55A21 ARG 22 HA 0.15 0.24 0.82 -0.75 4.34 4.80 2a55A21 ARG 22 HB2 -0.09 -0.02 0.03 -0.04 1.90 1.77 2a55A21 ARG 22 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2a55A21 ARG 22 HG2 0.04 0.12 -0.15 -0.04 1.67 1.64 2a55A21 ARG 22 HG3 -0.01 -0.08 -0.23 -0.04 1.67 1.30 2a55A21 ARG 22 HD2 -0.00 0.05 -0.08 -0.04 3.22 3.14 2a55A21 ARG 22 HD3 0.00 0.05 -0.07 -0.04 3.22 3.16 2a55A21 PHE 23 H 0.25 0.13 -0.04 -0.55 8.34 8.13 2a55A21 PHE 23 HA 0.12 0.10 0.75 -0.75 4.62 4.83 2a55A21 PHE 23 HB2 0.65 0.02 0.04 -0.04 3.15 3.82 2a55A21 PHE 23 HB3 0.33 0.03 0.03 -0.04 3.06 3.40 2a55A21 PHE 23 HD2 0.24 0.00 -0.26 -0.04 7.28 7.22 2a55A21 PHE 23 HE2 0.07 0.02 -0.24 -0.04 7.38 7.19 2a55A21 PHE 23 HZ 0.03 0.04 -0.22 -0.04 7.32 7.12 2a55A21 LYS 24 H 0.05 0.12 0.06 -0.55 8.42 8.10 2a55A21 LYS 24 HA 0.00 -0.06 0.43 -0.75 4.32 3.93 2a55A21 LYS 24 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 2a55A21 LYS 24 HB3 0.01 0.00 0.15 -0.04 1.79 1.91 2a55A21 LYS 24 HG2 0.04 -0.08 0.11 -0.04 1.46 1.49 2a55A21 LYS 24 HG3 0.07 0.10 -0.04 -0.04 1.46 1.54 2a55A21 LYS 24 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2a55A21 LYS 24 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2a55A21 LYS 24 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2a55A21 LYS 24 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2a55A21 THR 25 H -0.02 0.03 0.20 -0.55 8.28 7.93 2a55A21 THR 25 HA -0.07 0.12 0.54 -0.75 4.39 4.22 2a55A21 THR 25 HB -0.03 0.04 0.14 -0.04 4.32 4.43 2a55A21 THR 25 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89 2a55A21 GLY 26 H 0.01 0.44 0.28 -0.55 8.43 8.61 2a55A21 GLY 26 HA2 0.04 -0.00 0.41 -0.51 4.01 3.95 2a55A21 GLY 26 HA3 0.03 0.05 0.46 -0.51 4.01 4.05 2a55A21 THR 27 H 0.09 0.25 -1.00 -0.55 8.28 7.07 2a55A21 THR 27 HA 0.13 0.02 0.38 -0.75 4.39 4.16 2a55A21 THR 27 HB 0.21 0.27 -0.03 -0.04 4.32 4.73 2a55A21 THR 27 HG23 0.45 -0.10 -0.14 -0.04 1.22 1.40 2a55A21 THR 28 H 0.12 0.14 0.16 -0.55 8.28 8.16 2a55A21 THR 28 HA 0.11 0.37 0.81 -0.75 4.39 4.92 2a55A21 THR 28 HB 0.05 -0.05 0.06 -0.04 4.32 4.33 2a55A21 THR 28 HG23 0.02 0.04 -0.13 -0.04 1.22 1.10 2a55A21 LEU 29 H -0.08 0.39 0.23 -0.55 8.37 8.36 2a55A21 LEU 29 HA -0.07 0.18 0.65 -0.75 4.35 4.36 2a55A21 LEU 29 HB2 -0.21 0.01 0.00 -0.04 1.64 1.40 2a55A21 LEU 29 HB3 -0.11 -0.08 0.13 -0.04 1.64 1.54 2a55A21 LEU 29 HG -0.43 0.14 0.17 -0.04 1.64 1.48 2a55A21 LEU 29 HD13 -0.91 0.01 -0.05 -0.04 0.93 -0.06 2a55A21 LEU 29 HD23 -0.50 -0.03 -0.13 -0.04 0.89 0.19 2a55A21 LYS 30 H 0.01 -0.06 0.12 -0.55 8.42 7.94 2a55A21 LYS 30 HA -0.07 0.29 0.97 -0.75 4.32 4.76 2a55A21 LYS 30 HB2 -0.04 0.08 0.02 -0.04 1.87 1.88 2a55A21 LYS 30 HB3 -0.07 -0.36 0.13 -0.04 1.79 1.44 2a55A21 LYS 30 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2a55A21 LYS 30 HG3 -0.07 0.12 -0.17 -0.04 1.46 1.30 2a55A21 LYS 30 HD2 -0.05 0.10 0.10 -0.04 1.69 1.80 2a55A21 LYS 30 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2a55A21 LYS 30 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2a55A21 LYS 30 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.84 2a55A21 TYR 31 H -0.06 -0.26 0.14 -0.55 8.29 7.56 2a55A21 TYR 31 HA -0.23 0.15 0.39 -0.75 4.56 4.12 2a55A21 TYR 31 HB2 -0.45 0.11 -0.44 -0.04 3.06 2.24 2a55A21 TYR 31 HB3 -0.50 0.07 -0.11 -0.04 2.98 2.39 2a55A21 TYR 31 HD2 -0.32 -0.14 -0.32 -0.04 7.15 6.32 2a55A21 TYR 31 HE2 -0.31 0.05 -0.09 -0.04 6.85 6.47 2a55A21 THR 32 H -0.23 0.67 0.26 -0.55 8.28 8.43 2a55A21 THR 32 HA -0.16 0.26 0.88 -0.75 4.39 4.62 2a55A21 THR 32 HB -0.10 0.02 -0.05 -0.04 4.32 4.14 2a55A21 THR 32 HG23 -0.13 -0.02 -0.07 -0.04 1.22 0.96 2a55A21 CYS 33 H -0.12 0.20 0.07 -0.55 8.50 8.11 2a55A21 CYS 33 HA -0.38 0.08 0.91 -0.75 4.58 4.44 2a55A21 CYS 33 HB2 -0.17 0.01 0.13 -0.04 2.97 2.90 2a55A21 CYS 33 HB3 -0.89 0.00 -0.04 -0.04 2.97 2.01 2a55A21 LEU 34 H 0.24 0.12 -0.01 -0.55 8.37 8.17 2a55A21 LEU 34 HA 0.16 0.04 0.24 -0.75 4.35 4.04 2a55A21 LEU 34 HB2 0.53 -0.01 -0.15 -0.04 1.64 1.98 2a55A21 LEU 34 HB3 0.22 0.07 -0.00 -0.04 1.64 1.89 2a55A21 LEU 34 HG 0.33 -0.05 -0.01 -0.04 1.64 1.87 2a55A21 LEU 34 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 2a55A21 LEU 34 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2a55A21 PRO 35 HA 0.08 0.05 0.46 -0.51 4.44 4.53 2a55A21 PRO 35 HB2 0.08 0.02 0.14 -0.04 2.28 2.48 2a55A21 PRO 35 HB3 0.05 0.02 0.08 -0.04 2.02 2.14 2a55A21 PRO 35 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 2a55A21 PRO 35 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2a55A21 PRO 35 HD2 0.13 0.10 0.14 -0.04 3.68 4.01 2a55A21 PRO 35 HD3 0.10 0.08 0.16 -0.04 3.65 3.95 2a55A21 GLY 36 H -0.00 0.17 0.30 -0.55 8.43 8.35 2a55A21 GLY 36 HA2 -0.19 0.03 0.26 -0.51 4.01 3.60 2a55A21 GLY 36 HA3 -0.27 0.18 0.87 -0.51 4.01 4.29 2a55A21 TYR 37 H -0.02 0.23 0.09 -0.55 8.29 8.05 2a55A21 TYR 37 HA -0.57 -0.03 0.53 -0.75 4.56 3.73 2a55A21 TYR 37 HB2 -0.02 0.10 0.07 -0.04 3.06 3.17 2a55A21 TYR 37 HB3 0.01 0.05 -0.04 -0.04 2.98 2.96 2a55A21 TYR 37 HD2 0.17 0.20 -0.31 -0.04 7.15 7.17 2a55A21 TYR 37 HE2 0.27 -0.03 -0.23 -0.04 6.85 6.82 2a55A21 VAL 38 H 0.01 -0.20 0.34 -0.55 8.24 7.84 2a55A21 VAL 38 HA 0.00 0.33 0.96 -0.75 4.13 4.67 2a55A21 VAL 38 HB -0.08 -0.22 0.15 -0.04 2.12 1.92 2a55A21 VAL 38 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 2a55A21 VAL 38 HG23 -0.04 0.21 -0.03 -0.04 0.95 1.05 2a55A21 ARG 39 H 0.00 0.17 0.13 -0.55 8.46 8.21 2a55A21 ARG 39 HA -0.08 0.04 0.34 -0.75 4.34 3.89 2a55A21 ARG 39 HB2 -0.20 0.10 -0.21 -0.04 1.90 1.55 2a55A21 ARG 39 HB3 -0.21 -0.21 0.22 -0.04 1.80 1.56 2a55A21 ARG 39 HG2 -0.24 0.03 0.07 -0.04 1.67 1.49 2a55A21 ARG 39 HG3 -0.55 -0.01 -0.03 -0.04 1.67 1.05 2a55A21 ARG 39 HD2 -0.84 0.00 -0.01 -0.04 3.22 2.34 2a55A21 ARG 39 HD3 -0.46 0.03 -0.07 -0.04 3.22 2.68 2a55A21 SER 40 H -0.17 0.02 0.14 -0.55 8.46 7.91 2a55A21 SER 40 HA -0.05 -0.09 0.21 -0.75 4.49 3.81 2a55A21 SER 40 HB2 0.03 -0.13 -0.36 -0.04 3.95 3.45 2a55A21 SER 40 HB3 0.09 0.34 -0.08 -0.04 3.93 4.24 2a55A21 HIS 41 H -0.28 -0.18 -0.26 -0.55 8.41 7.14 2a55A21 HIS 41 HA 0.02 -0.09 0.24 -0.75 4.63 4.05 2a55A21 HIS 41 HB2 0.02 0.39 -0.05 -0.04 3.26 3.58 2a55A21 HIS 41 HB3 0.02 -0.21 0.17 -0.04 3.20 3.14 2a55A21 HIS 41 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 2a55A21 HIS 41 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 2a55A21 SER 42 H 0.18 -0.04 0.12 -0.55 8.46 8.17 2a55A21 SER 42 HA 0.07 0.05 0.44 -0.75 4.49 4.30 2a55A21 SER 42 HB2 0.07 -0.06 0.17 -0.04 3.95 4.09 2a55A21 SER 42 HB3 0.07 -0.04 0.30 -0.04 3.93 4.22 2a55A21 THR 43 H 0.08 0.13 0.22 -0.55 8.28 8.17 2a55A21 THR 43 HA 0.24 0.11 0.56 -0.75 4.39 4.55 2a55A21 THR 43 HB 0.02 -0.03 -0.06 -0.04 4.32 4.21 2a55A21 THR 43 HG23 -0.05 -0.01 0.10 -0.04 1.22 1.22 2a55A21 GLN 44 H 0.21 0.21 0.11 -0.55 8.47 8.45 2a55A21 GLN 44 HA 0.09 0.12 0.58 -0.75 4.36 4.39 2a55A21 GLN 44 HB2 0.21 0.01 -0.33 -0.04 2.15 2.00 2a55A21 GLN 44 HB3 0.37 0.10 0.11 -0.04 2.02 2.56 2a55A21 GLN 44 HG2 0.12 -0.05 0.19 -0.04 2.40 2.62 2a55A21 GLN 44 HG3 0.09 0.07 0.13 -0.04 2.39 2.65 2a55A21 GLN 44 HE21 0.06 -0.04 0.02 -0.04 6.97 6.98 2a55A21 GLN 44 HE22 0.06 0.09 -0.01 -0.04 7.69 7.79 2a55A21 THR 45 H 0.13 0.18 0.21 -0.55 8.28 8.25 2a55A21 THR 45 HA -0.21 0.23 0.55 -0.75 4.39 4.20 2a55A21 THR 45 HB -0.07 -0.08 0.03 -0.04 4.32 4.15 2a55A21 THR 45 HG23 -0.06 0.03 -0.20 -0.04 1.22 0.95 2a55A21 LEU 46 H -0.19 0.12 0.05 -0.55 8.37 7.80 2a55A21 LEU 46 HA 0.05 0.28 0.97 -0.75 4.35 4.89 2a55A21 LEU 46 HB2 -0.59 -0.11 0.07 -0.04 1.64 0.96 2a55A21 LEU 46 HB3 -0.38 0.05 -0.09 -0.04 1.64 1.18 2a55A21 LEU 46 HG -0.49 0.07 -0.16 -0.04 1.64 1.03 2a55A21 LEU 46 HD13 -0.76 0.06 -0.47 -0.04 0.93 -0.28 2a55A21 LEU 46 HD23 -0.87 -0.01 -0.13 -0.04 0.89 -0.16 2a55A21 THR 47 H 0.34 0.36 0.22 -0.55 8.28 8.65 2a55A21 THR 47 HA 0.32 0.49 0.97 -0.75 4.39 5.43 2a55A21 THR 47 HB 0.14 -0.07 0.00 -0.04 4.32 4.35 2a55A21 THR 47 HG23 0.08 0.12 -0.10 -0.04 1.22 1.28 2a55A21 CYS 48 H 0.11 0.30 0.12 -0.55 8.50 8.48 2a55A21 CYS 48 HA -0.62 0.16 0.77 -0.75 4.58 4.13 2a55A21 CYS 48 HB2 -0.65 0.15 0.04 -0.04 2.97 2.46 2a55A21 CYS 48 HB3 -0.13 -0.08 0.12 -0.04 2.97 2.84 2a55A21 ASN 49 H -0.21 0.38 0.34 -0.55 8.53 8.50 2a55A21 ASN 49 HA -0.05 0.16 0.80 -0.75 4.76 4.92 2a55A21 ASN 49 HB2 -0.04 -0.07 0.09 -0.04 2.88 2.82 2a55A21 ASN 49 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 2a55A21 ASN 49 HD21 -0.07 0.05 -0.14 -0.04 7.03 6.83 2a55A21 ASN 49 HD22 -0.07 -0.07 -0.24 -0.04 7.74 7.32 2a55A21 SER 50 H -0.04 0.19 0.09 -0.55 8.46 8.15 2a55A21 SER 50 HA -0.06 0.14 0.72 -0.75 4.49 4.53 2a55A21 SER 50 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2a55A21 SER 50 HB3 -0.03 0.01 0.22 -0.04 3.93 4.10 2a55A21 ASP 51 H -0.10 0.27 -0.29 -0.55 8.40 7.74 2a55A21 ASP 51 HA -0.05 0.17 0.57 -0.75 4.63 4.57 2a55A21 ASP 51 HB2 -0.07 -0.03 -0.11 -0.04 2.71 2.47 2a55A21 ASP 51 HB3 -0.04 0.05 0.08 -0.04 2.70 2.75 2a55A21 GLY 52 H -0.12 0.01 0.13 -0.55 8.43 7.91 2a55A21 GLY 52 HA2 -0.15 0.06 0.35 -0.51 4.01 3.76 2a55A21 GLY 52 HA3 -0.08 0.11 0.43 -0.51 4.01 3.96 2a55A21 GLU 53 H -0.16 -0.15 -0.55 -0.55 8.60 7.20 2a55A21 GLU 53 HA -0.12 0.34 0.78 -0.75 4.29 4.54 2a55A21 GLU 53 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 2a55A21 GLU 53 HB3 -0.03 0.13 -0.20 -0.04 1.99 1.85 2a55A21 GLU 53 HG2 -0.05 -0.16 -0.20 -0.04 2.34 1.89 2a55A21 GLU 53 HG3 -0.01 0.02 -0.57 -0.04 2.34 1.74 2a55A21 TRP 54 H 0.23 0.21 0.09 -0.55 7.97 7.96 2a55A21 TRP 54 HA 0.08 0.17 0.86 -0.75 4.62 4.97 2a55A21 TRP 54 HB2 0.17 -0.00 0.13 -0.04 3.23 3.48 2a55A21 TRP 54 HB3 0.19 -0.01 -0.04 -0.04 3.23 3.33 2a55A21 TRP 54 HD1 0.04 0.01 -0.02 -0.04 7.22 7.21 2a55A21 TRP 54 HE1 0.03 0.36 -0.41 -0.04 10.20 10.15 2a55A21 TRP 54 HE3 0.01 0.02 -0.52 -0.04 7.59 7.05 2a55A21 TRP 54 HZ2 0.08 0.04 -0.13 -0.04 7.44 7.39 2a55A21 TRP 54 HZ3 -0.04 0.04 -0.39 -0.04 7.13 6.70 2a55A21 TRP 54 HH2 -0.00 -0.05 -0.11 -0.04 7.19 6.98 2a55A21 VAL 55 H 0.21 0.32 0.30 -0.55 8.24 8.53 2a55A21 VAL 55 HA -0.07 0.14 0.72 -0.75 4.13 4.17 2a55A21 VAL 55 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 2a55A21 VAL 55 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.76 2a55A21 VAL 55 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.79 2a55A21 TYR 56 H -0.20 0.24 0.20 -0.55 8.29 7.98 2a55A21 TYR 56 HA 0.04 -0.01 0.33 -0.75 4.56 4.17 2a55A21 TYR 56 HB2 0.11 -0.07 0.24 -0.04 3.06 3.30 2a55A21 TYR 56 HB3 0.12 0.28 0.49 -0.04 2.98 3.82 2a55A21 TYR 56 HD2 0.01 0.23 -0.50 -0.04 7.15 6.85 2a55A21 TYR 56 HE2 0.12 -0.02 -0.18 -0.04 6.85 6.72 2a55A21 ASN 57 H 0.21 0.12 0.13 -0.55 8.53 8.45 2a55A21 ASN 57 HA -0.04 0.17 0.77 -0.75 4.76 4.90 2a55A21 ASN 57 HB2 0.04 0.03 -0.07 -0.04 2.88 2.84 2a55A21 ASN 57 HB3 -0.04 0.02 0.02 -0.04 2.79 2.75 2a55A21 ASN 57 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.91 2a55A21 ASN 57 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 2a55A21 THR 58 H -0.07 0.10 0.05 -0.55 8.28 7.81 2a55A21 THR 58 HA -0.40 0.08 0.54 -0.75 4.39 3.87 2a55A21 THR 58 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 2a55A21 THR 58 HG23 -0.25 0.02 -0.12 -0.04 1.22 0.83 2a55A21 PHE 59 H -1.25 0.16 0.16 -0.55 8.34 6.86 2a55A21 PHE 59 HA 0.07 0.04 0.28 -0.75 4.62 4.26 2a55A21 PHE 59 HB2 -0.01 0.12 0.03 -0.04 3.15 3.25 2a55A21 PHE 59 HB3 0.01 -0.46 0.16 -0.04 3.06 2.73 2a55A21 PHE 59 HD2 0.02 -0.08 0.03 -0.04 7.28 7.21 2a55A21 PHE 59 HE2 -0.28 0.07 -0.16 -0.04 7.38 6.97 2a55A21 PHE 59 HZ -0.49 -0.06 -0.16 -0.04 7.32 6.57 2a55A21 CYS 60 H 0.45 0.11 0.12 -0.55 8.50 8.64 2a55A21 CYS 60 HA 0.17 0.40 0.67 -0.75 4.58 5.06 2a55A21 CYS 60 HB2 -0.38 -0.03 -0.11 -0.04 2.97 2.41 2a55A21 CYS 60 HB3 0.16 -0.10 0.02 -0.04 2.97 3.01 2a55A21 ILE 61 H 0.31 0.25 0.11 -0.55 8.25 8.38 2a55A21 ILE 61 HA 0.28 0.19 0.97 -0.75 4.18 4.87 2a55A21 ILE 61 HB 0.01 0.02 -0.03 -0.04 1.89 1.86 2a55A21 ILE 61 HG12 0.03 0.29 -0.05 -0.04 1.49 1.72 2a55A21 ILE 61 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 2a55A21 ILE 61 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 2a55A21 ILE 61 HD13 -0.11 -0.05 -0.11 -0.04 0.88 0.57 2a55A21 TYR 62 H 0.20 0.04 0.25 -0.55 8.29 8.23 2a55A21 TYR 62 HA -0.15 -0.02 0.55 -0.75 4.56 4.18 2a55A21 TYR 62 HB2 -1.16 -0.06 -0.42 -0.04 3.06 1.37 2a55A21 TYR 62 HB3 -0.29 0.15 0.20 -0.04 2.98 3.00 2a55A21 TYR 62 HD2 -1.15 -0.06 -0.29 -0.04 7.15 5.61 2a55A21 TYR 62 HE2 -0.12 -0.06 -0.37 -0.04 6.85 6.26 2a55A21 LYS 63 H -0.03 0.23 0.06 -0.55 8.42 8.13 2a55A21 LYS 63 HA 0.07 0.06 0.48 -0.75 4.32 4.18 2a55A21 LYS 63 HB2 -0.04 0.02 0.00 -0.04 1.87 1.81 2a55A21 LYS 63 HB3 -0.05 0.14 -0.31 -0.04 1.79 1.54 2a55A21 LYS 63 HG2 -0.17 -0.10 -0.02 -0.04 1.46 1.12 2a55A21 LYS 63 HG3 -0.11 0.04 -0.02 -0.04 1.46 1.33 2a55A21 LYS 63 HD2 -0.60 -0.06 -0.08 -0.04 1.69 0.91 2a55A21 LYS 63 HD3 -0.20 0.01 -0.09 -0.04 1.68 1.36 2a55A21 LYS 63 HE2 -0.13 0.10 -0.24 -0.04 2.99 2.68 2a55A21 LYS 63 HE3 -0.30 -0.07 -0.21 -0.04 2.99 2.37 2a55A21 ARG 64 H 0.07 0.12 0.02 -0.55 8.46 8.11 2a55A21 ARG 64 HA 0.00 0.04 1.02 -0.75 4.34 4.64 2a55A21 ARG 64 HB2 0.03 -0.02 0.14 -0.04 1.90 2.01 2a55A21 ARG 64 HB3 0.08 0.01 -0.05 -0.04 1.80 1.79 2a55A21 ARG 64 HG2 0.05 0.00 -0.09 -0.04 1.67 1.59 2a55A21 ARG 64 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 2a55A21 ARG 64 HD2 0.20 -0.13 -0.04 -0.04 3.22 3.20 2a55A21 ARG 64 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 2a55A21 CYS 65 H 0.01 0.27 0.18 -0.55 8.50 8.42 2a55A21 CYS 65 HA -0.02 0.15 0.62 -0.75 4.58 4.58 2a55A21 CYS 65 HB2 -0.10 0.13 -0.03 -0.04 2.97 2.92 2a55A21 CYS 65 HB3 -0.50 -0.03 0.03 -0.04 2.97 2.43 2a55A21 ARG 66 H 0.23 0.13 0.10 -0.55 8.46 8.37 2a55A21 ARG 66 HA 0.16 0.05 0.49 -0.75 4.34 4.29 2a55A21 ARG 66 HB2 0.15 0.03 0.09 -0.04 1.90 2.13 2a55A21 ARG 66 HB3 0.26 -0.00 0.00 -0.04 1.80 2.01 2a55A21 ARG 66 HG2 0.14 -0.04 0.01 -0.04 1.67 1.74 2a55A21 ARG 66 HG3 0.10 -0.01 0.02 -0.04 1.67 1.73 2a55A21 ARG 66 HD2 0.09 -0.03 -0.06 -0.04 3.22 3.18 2a55A21 ARG 66 HD3 0.09 0.05 -0.26 -0.04 3.22 3.05 2a55A21 HIS 67 H 0.22 0.09 0.14 -0.55 8.41 8.32 2a55A21 HIS 67 HA 0.14 0.14 0.45 -0.75 4.63 4.61 2a55A21 HIS 67 HB2 0.06 0.03 0.13 -0.04 3.26 3.44 2a55A21 HIS 67 HB3 0.04 -0.02 0.13 -0.04 3.20 3.31 2a55A21 HIS 67 HD2 0.03 0.01 -0.03 -0.04 6.97 6.94 2a55A21 HIS 67 HE1 0.01 0.08 -0.07 -0.04 7.75 7.73 2a55A21 PRO 68 HA -0.21 0.05 0.29 -0.51 4.44 4.05 2a55A21 PRO 68 HB2 -0.10 -0.02 -0.06 -0.04 2.28 2.07 2a55A21 PRO 68 HB3 -0.55 0.02 0.11 -0.04 2.02 1.56 2a55A21 PRO 68 HG2 0.11 0.04 -0.02 -0.04 2.03 2.13 2a55A21 PRO 68 HG3 -0.19 0.08 0.01 -0.04 2.03 1.89 2a55A21 PRO 68 HD2 0.02 -0.01 0.20 -0.04 3.68 3.86 2a55A21 PRO 68 HD3 0.09 0.25 0.19 -0.04 3.65 4.15 2a55A21 GLY 69 H 0.27 -0.07 -0.85 -0.55 8.43 7.22 2a55A21 GLY 69 HA2 -0.18 0.00 0.20 -0.51 4.01 3.53 2a55A21 GLY 69 HA3 -0.08 0.22 0.83 -0.51 4.01 4.47 2a55A21 GLU 70 H -0.10 0.14 0.12 -0.55 8.60 8.22 2a55A21 GLU 70 HA -0.06 0.07 0.56 -0.75 4.29 4.11 2a55A21 GLU 70 HB2 -0.08 0.01 0.06 -0.04 2.09 2.04 2a55A21 GLU 70 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 2a55A21 GLU 70 HG2 -0.04 -0.01 -0.42 -0.04 2.34 1.82 2a55A21 GLU 70 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 2a55A21 LEU 71 H 0.00 0.16 0.05 -0.55 8.37 8.03 2a55A21 LEU 71 HA -0.06 0.20 0.62 -0.75 4.35 4.35 2a55A21 LEU 71 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.59 2a55A21 LEU 71 HB3 0.03 -0.04 -0.35 -0.04 1.64 1.24 2a55A21 LEU 71 HG -0.07 0.10 -0.15 -0.04 1.64 1.48 2a55A21 LEU 71 HD13 0.19 -0.04 -0.16 -0.04 0.93 0.88 2a55A21 LEU 71 HD23 -0.10 0.01 -0.52 -0.04 0.89 0.24 2a55A21 ARG 72 H -0.09 0.28 -0.02 -0.55 8.46 8.08 2a55A21 ARG 72 HA -0.07 -0.02 0.48 -0.75 4.34 3.98 2a55A21 ARG 72 HB2 -0.08 0.01 0.05 -0.04 1.90 1.84 2a55A21 ARG 72 HB3 -0.12 0.05 0.11 -0.04 1.80 1.80 2a55A21 ARG 72 HG2 -0.17 0.04 -0.26 -0.04 1.67 1.23 2a55A21 ARG 72 HG3 -0.09 -0.06 -0.01 -0.04 1.67 1.47 2a55A21 ARG 72 HD2 -0.11 0.03 -0.01 -0.04 3.22 3.09 2a55A21 ARG 72 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.05 2a55A21 ASN 73 H -0.08 0.10 0.22 -0.55 8.53 8.22 2a55A21 ASN 73 HA -0.07 -0.04 0.34 -0.75 4.76 4.24 2a55A21 ASN 73 HB2 -0.41 0.28 0.27 -0.04 2.88 2.98 2a55A21 ASN 73 HB3 -0.54 -0.07 0.09 -0.04 2.79 2.22 2a55A21 ASN 73 HD21 -0.37 -0.03 -0.09 -0.04 7.03 6.50 2a55A21 ASN 73 HD22 -0.68 0.16 -0.07 -0.04 7.74 7.10 2a55A21 GLY 74 H -0.02 0.23 0.16 -0.55 8.43 8.25 2a55A21 GLY 74 HA2 0.03 0.22 0.55 -0.51 4.01 4.31 2a55A21 GLY 74 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2a55A21 GLN 75 H 0.08 0.19 0.05 -0.55 8.47 8.24 2a55A21 GLN 75 HA 0.06 0.11 0.72 -0.75 4.36 4.49 2a55A21 GLN 75 HB2 0.04 0.04 -0.16 -0.04 2.15 2.02 2a55A21 GLN 75 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 2a55A21 GLN 75 HG2 0.04 0.07 -0.19 -0.04 2.40 2.28 2a55A21 GLN 75 HG3 0.04 0.01 0.02 -0.04 2.39 2.41 2a55A21 GLN 75 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.88 2a55A21 GLN 75 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2a55A21 VAL 76 H 0.14 0.08 0.01 -0.55 8.24 7.92 2a55A21 VAL 76 HA 0.09 0.00 0.45 -0.75 4.13 3.91 2a55A21 VAL 76 HB 0.48 -0.00 0.01 -0.04 2.12 2.56 2a55A21 VAL 76 HG13 0.19 -0.00 0.03 -0.04 0.97 1.15 2a55A21 VAL 76 HG23 -0.21 0.03 -0.32 -0.04 0.95 0.40 2a55A21 GLU 77 H -0.25 0.65 0.27 -0.55 8.60 8.72 2a55A21 GLU 77 HA -0.04 0.04 0.44 -0.75 4.29 3.97 2a55A21 GLU 77 HB2 -0.08 0.02 0.01 -0.04 2.09 2.00 2a55A21 GLU 77 HB3 -0.15 -0.07 0.23 -0.04 1.99 1.95 2a55A21 GLU 77 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.22 2a55A21 GLU 77 HG3 -0.05 -0.04 -0.20 -0.04 2.34 2.01 2a55A21 ILE 78 H -0.02 0.33 0.33 -0.55 8.25 8.33 2a55A21 ILE 78 HA -0.08 0.04 0.77 -0.75 4.18 4.16 2a55A21 ILE 78 HB -0.09 0.05 -0.06 -0.04 1.89 1.75 2a55A21 ILE 78 HG12 -0.09 0.01 -1.04 -0.04 1.49 0.33 2a55A21 ILE 78 HG13 -0.26 -0.01 -0.18 -0.04 1.21 0.71 2a55A21 ILE 78 HG23 -0.26 -0.02 0.00 -0.04 0.93 0.60 2a55A21 ILE 78 HD13 -0.14 0.03 -0.10 -0.04 0.88 0.63 2a55A21 LYS 79 H -0.05 -0.17 0.21 -0.55 8.42 7.86 2a55A21 LYS 79 HA 0.01 0.14 0.44 -0.75 4.32 4.15 2a55A21 LYS 79 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 2a55A21 LYS 79 HB3 0.00 0.26 0.05 -0.04 1.79 2.05 2a55A21 LYS 79 HG2 -0.00 -0.07 -0.15 -0.04 1.46 1.20 2a55A21 LYS 79 HG3 -0.00 0.09 -0.10 -0.04 1.46 1.41 2a55A21 LYS 79 HD2 -0.02 0.12 -0.71 -0.04 1.69 1.04 2a55A21 LYS 79 HD3 -0.03 -0.32 -0.01 -0.04 1.68 1.28 2a55A21 LYS 79 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2a55A21 LYS 79 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.91 2a55A21 THR 80 H -0.02 -0.29 0.31 -0.55 8.28 7.73 2a55A21 THR 80 HA 0.02 0.12 0.38 -0.75 4.39 4.15 2a55A21 THR 80 HB 0.02 0.35 0.07 -0.04 4.32 4.72 2a55A21 THR 80 HG23 0.01 0.01 -0.35 -0.04 1.22 0.84 2a55A21 ASP 81 H -0.02 -0.10 0.20 -0.55 8.40 7.93 2a55A21 ASP 81 HA -0.02 0.15 0.38 -0.75 4.63 4.38 2a55A21 ASP 81 HB2 -0.03 0.00 0.12 -0.04 2.71 2.77 2a55A21 ASP 81 HB3 -0.04 0.01 0.07 -0.04 2.70 2.71 2a55A21 LEU 82 H -0.02 -0.20 -0.90 -0.55 8.37 6.71 2a55A21 LEU 82 HA 0.00 0.09 0.23 -0.75 4.35 3.92 2a55A21 LEU 82 HB2 0.01 -0.00 -0.02 -0.04 1.64 1.59 2a55A21 LEU 82 HB3 0.05 -0.03 0.12 -0.04 1.64 1.74 2a55A21 LEU 82 HG -0.03 -0.15 -0.03 -0.04 1.64 1.39 2a55A21 LEU 82 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.72 2a55A21 LEU 82 HD23 0.36 0.03 -0.08 -0.04 0.89 1.15 2a55A21 SER 83 H -0.04 0.18 -1.20 -0.55 8.46 6.86 2a55A21 SER 83 HA -0.03 -0.04 0.63 -0.75 4.49 4.29 2a55A21 SER 83 HB2 -0.15 0.14 -0.05 -0.04 3.95 3.85 2a55A21 SER 83 HB3 -0.09 -0.01 0.05 -0.04 3.93 3.84 2a55A21 PHE 84 H 0.05 0.35 0.32 -0.55 8.34 8.51 2a55A21 PHE 84 HA -0.19 -0.07 0.35 -0.75 4.62 3.96 2a55A21 PHE 84 HB2 -0.15 0.09 0.10 -0.04 3.15 3.16 2a55A21 PHE 84 HB3 -0.11 -0.06 0.15 -0.04 3.06 3.00 2a55A21 PHE 84 HD2 -0.12 -0.02 -0.37 -0.04 7.28 6.73 2a55A21 PHE 84 HE2 -0.08 -0.20 0.07 -0.04 7.38 7.12 2a55A21 PHE 84 HZ -0.06 -0.01 0.07 -0.04 7.32 7.27 2a55A21 GLY 85 H -0.85 0.18 0.29 -0.55 8.43 7.50 2a55A21 GLY 85 HA2 -0.34 -0.04 0.40 -0.51 4.01 3.52 2a55A21 GLY 85 HA3 -0.04 0.14 0.78 -0.51 4.01 4.37 2a55A21 SER 86 H -0.27 -0.08 0.12 -0.55 8.46 7.69 2a55A21 SER 86 HA -0.08 0.08 0.54 -0.75 4.49 4.27 2a55A21 SER 86 HB2 -0.09 0.21 0.06 -0.04 3.95 4.08 2a55A21 SER 86 HB3 -0.06 -0.08 0.27 -0.04 3.93 4.03 2a55A21 GLN 87 H -0.05 0.34 0.20 -0.55 8.47 8.42 2a55A21 GLN 87 HA 0.03 0.33 0.47 -0.75 4.36 4.43 2a55A21 GLN 87 HB2 0.04 -0.06 -0.13 -0.04 2.15 1.95 2a55A21 GLN 87 HB3 -0.02 0.02 -0.56 -0.04 2.02 1.42 2a55A21 GLN 87 HG2 0.02 -0.10 -0.30 -0.04 2.40 1.98 2a55A21 GLN 87 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.19 2a55A21 GLN 87 HE21 -0.04 -0.00 -0.29 -0.04 6.97 6.59 2a55A21 GLN 87 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 2a55A21 ILE 88 H 0.09 0.44 0.28 -0.55 8.25 8.51 2a55A21 ILE 88 HA -0.10 0.12 1.06 -0.75 4.18 4.51 2a55A21 ILE 88 HB -0.26 0.17 0.04 -0.04 1.89 1.80 2a55A21 ILE 88 HG12 0.44 0.08 0.09 -0.04 1.49 2.06 2a55A21 ILE 88 HG13 -0.16 -0.01 0.21 -0.04 1.21 1.20 2a55A21 ILE 88 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.72 2a55A21 ILE 88 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.69 2a55A21 GLU 89 H -0.14 0.10 0.17 -0.55 8.60 8.18 2a55A21 GLU 89 HA -0.11 0.55 0.73 -0.75 4.29 4.71 2a55A21 GLU 89 HB2 -0.04 -0.05 0.15 -0.04 2.09 2.10 2a55A21 GLU 89 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.97 2a55A21 GLU 89 HG2 0.04 0.03 0.27 -0.04 2.34 2.64 2a55A21 GLU 89 HG3 0.05 0.09 0.15 -0.04 2.34 2.58 2a55A21 PHE 90 H 0.11 0.20 0.26 -0.55 8.34 8.36 2a55A21 PHE 90 HA 0.00 0.07 0.81 -0.75 4.62 4.75 2a55A21 PHE 90 HB2 -0.01 -0.01 -0.05 -0.04 3.15 3.04 2a55A21 PHE 90 HB3 -0.02 -0.18 -0.02 -0.04 3.06 2.80 2a55A21 PHE 90 HD2 -0.01 -0.10 -0.13 -0.04 7.28 6.99 2a55A21 PHE 90 HE2 -0.05 0.01 -0.26 -0.04 7.38 7.04 2a55A21 PHE 90 HZ -0.20 0.00 -0.27 -0.04 7.32 6.81 2a55A21 SER 91 H 0.21 0.06 -0.13 -0.55 8.46 8.04 2a55A21 SER 91 HA 0.09 0.09 0.56 -0.75 4.49 4.48 2a55A21 SER 91 HB2 0.06 0.04 -0.09 -0.04 3.95 3.91 2a55A21 SER 91 HB3 0.06 0.15 -0.08 -0.04 3.93 4.02 2a55A21 CYS 92 H 0.08 0.11 0.02 -0.55 8.50 8.16 2a55A21 CYS 92 HA 0.04 0.22 0.71 -0.75 4.58 4.79 2a55A21 CYS 92 HB2 0.09 -0.16 -0.23 -0.04 2.97 2.63 2a55A21 CYS 92 HB3 0.12 0.05 -0.54 -0.04 2.97 2.56 2a55A21 SER 93 H 0.09 0.24 -0.16 -0.55 8.46 8.09 2a55A21 SER 93 HA 0.08 0.03 0.16 -0.75 4.49 4.01 2a55A21 SER 93 HB2 0.23 0.02 -0.10 -0.04 3.95 4.06 2a55A21 SER 93 HB3 0.11 -0.17 0.07 -0.04 3.93 3.90 2a55A21 GLU 94 H 0.04 0.06 0.09 -0.55 8.60 8.24 2a55A21 GLU 94 HA 0.01 0.11 0.38 -0.75 4.29 4.03 2a55A21 GLU 94 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 2a55A21 GLU 94 HB3 -0.07 -0.12 0.18 -0.04 1.99 1.94 2a55A21 GLU 94 HG2 -0.11 0.01 -0.13 -0.04 2.34 2.07 2a55A21 GLU 94 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 2a55A21 GLY 95 H -0.27 0.05 -0.06 -0.55 8.43 7.60 2a55A21 GLY 95 HA2 -0.29 0.08 0.31 -0.51 4.01 3.59 2a55A21 GLY 95 HA3 -0.74 -0.04 0.30 -0.51 4.01 3.02 2a55A21 PHE 96 H 0.00 0.66 -1.09 -0.55 8.34 7.36 2a55A21 PHE 96 HA 0.12 0.12 0.40 -0.75 4.62 4.51 2a55A21 PHE 96 HB2 -0.01 -0.04 -0.34 -0.04 3.15 2.72 2a55A21 PHE 96 HB3 -0.03 -0.03 -0.40 -0.04 3.06 2.56 2a55A21 PHE 96 HD2 -0.02 -0.14 -0.47 -0.04 7.28 6.61 2a55A21 PHE 96 HE2 -0.01 -0.07 -0.07 -0.04 7.38 7.19 2a55A21 PHE 96 HZ 0.06 -0.04 -0.07 -0.04 7.32 7.23 2a55A21 PHE 97 H 0.36 0.50 0.19 -0.55 8.34 8.84 2a55A21 PHE 97 HA 0.06 0.25 0.99 -0.75 4.62 5.17 2a55A21 PHE 97 HB2 0.03 -0.07 0.17 -0.04 3.15 3.24 2a55A21 PHE 97 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 2a55A21 PHE 97 HD2 0.04 0.04 0.01 -0.04 7.28 7.33 2a55A21 PHE 97 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 2a55A21 PHE 97 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2a55A21 LEU 98 H 0.17 0.12 0.19 -0.55 8.37 8.30 2a55A21 LEU 98 HA -0.13 0.12 0.49 -0.75 4.35 4.07 2a55A21 LEU 98 HB2 0.07 -0.04 0.07 -0.04 1.64 1.69 2a55A21 LEU 98 HB3 0.07 -0.00 0.07 -0.04 1.64 1.74 2a55A21 LEU 98 HG 0.11 0.00 -0.10 -0.04 1.64 1.62 2a55A21 LEU 98 HD13 -0.01 0.05 -0.43 -0.04 0.93 0.50 2a55A21 LEU 98 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 2a55A21 ILE 99 H -0.20 0.24 0.09 -0.55 8.25 7.83 2a55A21 ILE 99 HA -0.07 -0.03 0.60 -0.75 4.18 3.92 2a55A21 ILE 99 HB -0.19 -0.00 0.16 -0.04 1.89 1.81 2a55A21 ILE 99 HG12 -1.32 0.08 -0.56 -0.04 1.49 -0.35 2a55A21 ILE 99 HG13 -0.62 0.33 -0.10 -0.04 1.21 0.78 2a55A21 ILE 99 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.92 2a55A21 ILE 99 HD13 -0.58 -0.03 -0.05 -0.04 0.88 0.18 2a55A21 GLY 100 H -0.04 -0.01 0.06 -0.55 8.43 7.89 2a55A21 GLY 100 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 2a55A21 GLY 100 HA3 -0.04 0.17 0.82 -0.51 4.01 4.45 2a55A21 SER 101 H -0.02 -0.03 0.13 -0.55 8.46 7.99 2a55A21 SER 101 HA 0.02 -0.08 0.45 -0.75 4.49 4.13 2a55A21 SER 101 HB2 -0.03 0.35 0.04 -0.04 3.95 4.28 2a55A21 SER 101 HB3 0.06 0.13 0.18 -0.04 3.93 4.25 2a55A21 THR 102 H 0.07 0.10 0.09 -0.55 8.28 7.99 2a55A21 THR 102 HA 0.23 0.06 0.29 -0.75 4.39 4.22 2a55A21 THR 102 HB 0.12 -0.01 0.14 -0.04 4.32 4.53 2a55A21 THR 102 HG23 0.08 -0.02 0.02 -0.04 1.22 1.26 2a55A21 THR 103 H 0.14 -0.08 -0.74 -0.55 8.28 7.05 2a55A21 THR 103 HA 0.09 0.21 0.73 -0.75 4.39 4.66 2a55A21 THR 103 HB 0.07 -0.01 -0.09 -0.04 4.32 4.24 2a55A21 THR 103 HG23 0.05 -0.02 -0.21 -0.04 1.22 0.99 2a55A21 SER 104 H 0.12 0.01 0.02 -0.55 8.46 8.07 2a55A21 SER 104 HA 0.32 0.11 0.72 -0.75 4.49 4.88 2a55A21 SER 104 HB2 0.19 -0.03 0.14 -0.04 3.95 4.21 2a55A21 SER 104 HB3 0.25 0.08 0.09 -0.04 3.93 4.31 2a55A21 ARG 105 H 0.26 0.17 0.13 -0.55 8.46 8.46 2a55A21 ARG 105 HA -0.04 0.17 0.63 -0.75 4.34 4.35 2a55A21 ARG 105 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 2a55A21 ARG 105 HB3 -0.16 0.02 0.02 -0.04 1.80 1.64 2a55A21 ARG 105 HG2 -0.02 0.29 0.11 -0.04 1.67 2.00 2a55A21 ARG 105 HG3 0.04 -0.10 -0.02 -0.04 1.67 1.55 2a55A21 ARG 105 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2a55A21 ARG 105 HD3 -0.08 0.02 0.01 -0.04 3.22 3.14 2a55A21 CYS 106 H -0.38 0.12 0.02 -0.55 8.50 7.71 2a55A21 CYS 106 HA -1.14 0.11 0.74 -0.75 4.58 3.53 2a55A21 CYS 106 HB2 -0.64 0.05 -0.17 -0.04 2.97 2.18 2a55A21 CYS 106 HB3 -0.42 -0.12 -0.02 -0.04 2.97 2.36 2a55A21 GLU 107 H -0.35 0.18 0.05 -0.55 8.60 7.94 2a55A21 GLU 107 HA -0.13 0.19 0.90 -0.75 4.29 4.50 2a55A21 GLU 107 HB2 -0.10 -0.02 -0.14 -0.04 2.09 1.80 2a55A21 GLU 107 HB3 -0.00 0.21 -0.06 -0.04 1.99 2.10 2a55A21 GLU 107 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 2a55A21 GLU 107 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 2a55A21 VAL 108 H 0.34 0.26 0.15 -0.55 8.24 8.44 2a55A21 VAL 108 HA 0.04 -0.16 0.98 -0.75 4.13 4.23 2a55A21 VAL 108 HB -0.16 0.04 0.09 -0.04 2.12 2.05 2a55A21 VAL 108 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 2a55A21 VAL 108 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 2a55A21 GLN 109 H 0.02 0.10 0.06 -0.55 8.47 8.10 2a55A21 GLN 109 HA 0.01 0.23 0.80 -0.75 4.36 4.64 2a55A21 GLN 109 HB2 0.02 0.02 0.18 -0.04 2.15 2.33 2a55A21 GLN 109 HB3 0.03 0.06 -0.10 -0.04 2.02 1.97 2a55A21 GLN 109 HG2 0.04 -0.08 -0.07 -0.04 2.40 2.25 2a55A21 GLN 109 HG3 0.03 -0.00 -0.13 -0.04 2.39 2.24 2a55A21 GLN 109 HE21 0.06 0.06 -0.07 -0.04 6.97 6.98 2a55A21 GLN 109 HE22 0.06 0.03 -0.03 -0.04 7.69 7.70 2a55A21 ASP 110 H -0.01 0.14 0.05 -0.55 8.40 8.03 2a55A21 ASP 110 HA -0.01 0.19 0.40 -0.75 4.63 4.46 2a55A21 ASP 110 HB2 0.01 -0.03 -0.23 -0.04 2.71 2.41 2a55A21 ASP 110 HB3 -0.00 -0.23 0.18 -0.04 2.70 2.61 2a55A21 ARG 111 H -0.01 0.23 0.11 -0.55 8.46 8.23 2a55A21 ARG 111 HA -0.04 0.23 0.82 -0.75 4.34 4.61 2a55A21 ARG 111 HB2 -0.02 0.06 0.19 -0.04 1.90 2.09 2a55A21 ARG 111 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 2a55A21 ARG 111 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 2a55A21 ARG 111 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.57 2a55A21 ARG 111 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2a55A21 ARG 111 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2a55A21 GLY 112 H -0.01 -0.06 -0.36 -0.55 8.43 7.46 2a55A21 GLY 112 HA2 -0.00 0.23 0.74 -0.51 4.01 4.47 2a55A21 GLY 112 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 2a55A21 VAL 113 H -0.02 -0.01 -0.14 -0.55 8.24 7.52 2a55A21 VAL 113 HA -0.01 -0.08 0.46 -0.75 4.13 3.75 2a55A21 VAL 113 HB -0.02 0.02 0.18 -0.04 2.12 2.26 2a55A21 VAL 113 HG13 -0.08 0.07 -0.02 -0.04 0.97 0.91 2a55A21 VAL 113 HG23 -0.02 0.09 -0.36 -0.04 0.95 0.62 2a55A21 GLY 114 H 0.00 0.59 0.29 -0.55 8.43 8.77 2a55A21 GLY 114 HA2 0.08 0.25 0.98 -0.51 4.01 4.81 2a55A21 GLY 114 HA3 0.05 -0.07 0.25 -0.51 4.01 3.74 2a55A21 TRP 115 H 0.18 0.12 0.01 -0.55 7.97 7.73 2a55A21 TRP 115 HA 0.04 -0.03 0.42 -0.75 4.62 4.29 2a55A21 TRP 115 HB2 0.03 0.00 0.05 -0.04 3.23 3.27 2a55A21 TRP 115 HB3 0.03 0.02 -0.16 -0.04 3.23 3.08 2a55A21 TRP 115 HD1 0.03 -0.07 0.01 -0.04 7.22 7.15 2a55A21 TRP 115 HE1 0.02 0.36 -0.05 -0.04 10.20 10.49 2a55A21 TRP 115 HE3 0.05 -0.49 0.18 -0.04 7.59 7.29 2a55A21 TRP 115 HZ2 -0.03 -0.04 -0.09 -0.04 7.44 7.25 2a55A21 TRP 115 HZ3 0.04 -0.20 -0.40 -0.04 7.13 6.53 2a55A21 TRP 115 HH2 -0.02 0.09 -0.17 -0.04 7.19 7.04 2a55A21 SER 116 H 0.73 0.13 0.25 -0.55 8.46 9.02 2a55A21 SER 116 HA 0.19 0.22 0.92 -0.75 4.49 5.07 2a55A21 SER 116 HB2 0.25 0.01 0.14 -0.04 3.95 4.31 2a55A21 SER 116 HB3 0.14 -0.01 0.08 -0.04 3.93 4.11 2a55A21 HIS 117 H 0.50 0.01 0.14 -0.55 8.41 8.52 2a55A21 HIS 117 HA -0.00 0.12 0.51 -0.75 4.63 4.50 2a55A21 HIS 117 HB2 0.05 0.06 -0.15 -0.04 3.26 3.18 2a55A21 HIS 117 HB3 0.08 -0.06 0.06 -0.04 3.20 3.23 2a55A21 HIS 117 HD2 -0.04 0.08 -0.04 -0.04 6.97 6.92 2a55A21 HIS 117 HE1 -0.07 -0.09 0.01 -0.04 7.75 7.55 2a55A21 PRO 118 HA -0.66 0.08 0.60 -0.51 4.44 3.95 2a55A21 PRO 118 HB2 -0.33 -0.13 0.24 -0.04 2.28 2.02 2a55A21 PRO 118 HB3 -0.42 -0.01 0.08 -0.04 2.02 1.63 2a55A21 PRO 118 HG2 -0.34 0.13 0.03 -0.04 2.03 1.80 2a55A21 PRO 118 HG3 -0.23 -0.01 0.02 -0.04 2.03 1.77 2a55A21 PRO 118 HD2 -0.98 0.21 0.07 -0.04 3.68 2.94 2a55A21 PRO 118 HD3 -0.25 0.08 0.11 -0.04 3.65 3.55 2a55A21 LEU 119 H -0.30 0.07 0.08 -0.55 8.37 7.67 2a55A21 LEU 119 HA -0.66 -0.01 0.26 -0.75 4.35 3.18 2a55A21 LEU 119 HB2 -0.25 0.04 -0.01 -0.04 1.64 1.38 2a55A21 LEU 119 HB3 -0.26 -0.07 -0.04 -0.04 1.64 1.23 2a55A21 LEU 119 HG -0.12 0.07 -0.18 -0.04 1.64 1.38 2a55A21 LEU 119 HD13 -0.01 -0.05 -0.29 -0.04 0.93 0.54 2a55A21 LEU 119 HD23 -0.18 0.03 0.09 -0.04 0.89 0.79 2a55A21 PRO 120 HA -0.13 0.22 0.55 -0.51 4.44 4.58 2a55A21 PRO 120 HB2 -0.25 -0.42 -0.07 -0.04 2.28 1.50 2a55A21 PRO 120 HB3 -0.20 0.28 -0.15 -0.04 2.02 1.91 2a55A21 PRO 120 HG2 -0.55 -0.15 -0.16 -0.04 2.03 1.13 2a55A21 PRO 120 HG3 -1.23 0.26 -0.12 -0.04 2.03 0.90 2a55A21 PRO 120 HD2 -0.57 0.01 -0.09 -0.04 3.68 2.98 2a55A21 PRO 120 HD3 -1.76 0.07 0.07 -0.04 3.65 1.99 2a55A21 GLN 121 H -0.19 0.06 -0.03 -0.55 8.47 7.76 2a55A21 GLN 121 HA -0.17 0.12 0.80 -0.75 4.36 4.36 2a55A21 GLN 121 HB2 -0.11 0.01 -0.08 -0.04 2.15 1.93 2a55A21 GLN 121 HB3 -0.16 0.03 0.22 -0.04 2.02 2.07 2a55A21 GLN 121 HG2 -0.13 -0.03 -0.22 -0.04 2.40 1.97 2a55A21 GLN 121 HG3 -0.11 0.02 0.02 -0.04 2.39 2.28 2a55A21 GLN 121 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.81 2a55A21 GLN 121 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.60 2a55A21 CYS 122 H -0.20 0.21 0.02 -0.55 8.50 7.99 2a55A21 CYS 122 HA -0.20 0.38 0.94 -0.75 4.58 4.95 2a55A21 CYS 122 HB2 -0.26 0.06 0.16 -0.04 2.97 2.90 2a55A21 CYS 122 HB3 -0.17 -0.05 -0.02 -0.04 2.97 2.69 2a55A21 GLU 123 H -0.26 0.41 0.20 -0.55 8.60 8.41 2a55A21 GLU 123 HA 0.14 0.12 0.91 -0.75 4.29 4.70 2a55A21 GLU 123 HB2 -0.08 0.02 0.01 -0.04 2.09 1.99 2a55A21 GLU 123 HB3 0.08 0.03 0.03 -0.04 1.99 2.10 2a55A21 GLU 123 HG2 -0.15 -0.02 -0.38 -0.04 2.34 1.75 2a55A21 GLU 123 HG3 -0.05 0.00 -0.09 -0.04 2.34 2.16 2a55A21 ILE 124 H 0.36 0.08 0.14 -0.55 8.25 8.29 2a55A21 ILE 124 HA -0.08 0.41 0.57 -0.75 4.18 4.33 2a55A21 ILE 124 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 2a55A21 ILE 124 HG12 -0.09 -0.28 -0.28 -0.04 1.49 0.80 2a55A21 ILE 124 HG13 -0.38 0.29 0.08 -0.04 1.21 1.16 2a55A21 ILE 124 HG23 0.04 0.00 -0.12 -0.04 0.93 0.81 2a55A21 ILE 124 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 2a55A21 LEU 125 H -0.02 0.15 0.03 -0.55 8.37 7.98 2a55A21 LEU 125 HA 0.02 0.14 0.50 -0.75 4.35 4.24 2a55A21 LEU 125 HB2 -0.04 -0.08 0.09 -0.04 1.64 1.58 2a55A21 LEU 125 HB3 -0.08 0.01 0.01 -0.04 1.64 1.53 2a55A21 LEU 125 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 2a55A21 LEU 125 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 2a55A21 LEU 125 HD23 -0.41 0.01 -0.01 -0.04 0.89 0.43 2a55A21 GLU 126 H -0.03 0.01 -0.11 -0.55 8.60 7.92 2a55A21 GLU 126 HA -0.04 0.22 0.70 -0.75 4.29 4.41 2a55A21 GLU 126 HB2 0.06 -0.10 0.15 -0.04 2.09 2.15 2a55A21 GLU 126 HB3 0.16 0.02 0.05 -0.04 1.99 2.18 2a55A21 GLU 126 HG2 0.02 0.12 -0.01 -0.04 2.34 2.42 2a55A21 GLU 126 HG3 -0.01 -0.08 -0.52 -0.04 2.34 1.69 2a55A21 HIS 127 H 0.11 0.22 0.18 -0.55 8.41 8.37 2a55A21 HIS 127 HA 0.07 0.17 0.80 -0.75 4.63 4.92 2a55A21 HIS 127 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.21 2a55A21 HIS 127 HB3 0.03 0.03 0.01 -0.04 3.20 3.23 2a55A21 HIS 127 HD2 0.01 -0.08 -0.25 -0.04 6.97 6.61 2a55A21 HIS 127 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2a55A21 HIS 128 H 0.22 0.05 0.17 -0.55 8.41 8.31 2a55A21 HIS 128 HA -0.01 0.16 0.65 -0.75 4.63 4.68 2a55A21 HIS 128 HB2 -0.13 0.07 -0.17 -0.04 3.26 2.99 2a55A21 HIS 128 HB3 -0.11 -0.02 0.02 -0.04 3.20 3.04 2a55A21 HIS 128 HD2 -0.08 0.05 0.07 -0.04 6.97 6.96 2a55A21 HIS 128 HE1 -0.12 0.00 -0.02 -0.04 7.75 7.57 2a55A21 HIS 129 H 0.30 0.02 0.18 -0.55 8.41 8.37 2a55A21 HIS 129 HA 0.07 0.11 0.64 -0.75 4.63 4.70 2a55A21 HIS 129 HB2 0.16 0.13 0.11 -0.04 3.26 3.63 2a55A21 HIS 129 HB3 0.20 -0.13 0.06 -0.04 3.20 3.28 2a55A21 HIS 129 HD2 0.17 -0.02 0.06 -0.04 6.97 7.14 2a55A21 HIS 129 HE1 0.14 0.02 0.00 -0.04 7.75 7.87 2a55A21 HIS 130 H 0.22 0.13 0.19 -0.55 8.41 8.40 2a55A21 HIS 130 HA -0.03 0.16 0.46 -0.75 4.63 4.46 2a55A21 HIS 130 HB2 -0.08 0.05 0.10 -0.04 3.26 3.29 2a55A21 HIS 130 HB3 -0.13 -0.06 0.13 -0.04 3.20 3.10 2a55A21 HIS 130 HD2 -0.41 -0.02 -0.23 -0.04 6.97 6.26 2a55A21 HIS 130 HE1 -0.08 0.00 -0.00 -0.04 7.75 7.63 2a55A21 HIS 131 H 0.34 -0.04 -0.05 -0.55 8.41 8.12 2a55A21 HIS 131 HA -0.03 0.13 0.44 -0.75 4.63 4.41 2a55A21 HIS 131 HB2 0.18 -0.13 0.14 -0.04 3.26 3.41 2a55A21 HIS 131 HB3 0.15 0.07 0.01 -0.04 3.20 3.39 2a55A21 HIS 131 HD2 0.17 -0.10 0.10 -0.04 6.97 7.09 2a55A21 HIS 131 HE1 0.06 0.03 0.00 -0.04 7.75 7.80 2a55A21 HIS 132 H 0.31 0.04 -0.11 -0.55 8.41 8.10 2a55A21 HIS 132 HA 0.07 0.33 0.67 -0.75 4.63 4.95 2a55A21 HIS 132 HB2 0.02 -0.04 0.03 -0.04 3.26 3.23 2a55A21 HIS 132 HB3 0.03 0.05 0.04 -0.04 3.20 3.28 2a55A21 HIS 132 HD2 0.09 -0.09 -0.15 -0.04 6.97 6.77 2a55A21 HIS 132 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70