============================================================================= 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 10.161 -3.768 -4.523 -99.200 -91.000 PHE 24 1.000 25.352 6.295 -0.349 -99.200 -91.000 TYR 32 0.840 15.454 4.097 -0.959 -99.200 -91.000 TYR 38 0.840 5.189 -1.349 -3.961 -99.200 -91.000 HIS 42 0.900 4.956 -3.878 6.186 -99.200 -91.000 TRP 55 1.040 22.689 -0.416 -2.888 -99.200 -91.000 TRP6 55 1.020 23.300 0.682 -0.896 -99.200 -91.000 TYR 57 0.840 16.477 -3.778 -1.301 -99.200 -91.000 PHE 60 1.000 11.484 -2.233 0.877 -99.200 -91.000 TYR 63 0.840 0.810 -0.190 -5.091 -99.200 -91.000 HIS 68 0.900 -14.444 3.590 -6.099 -99.200 -91.000 PHE 85 1.000 -4.556 -5.931 3.026 -99.200 -91.000 PHE 91 1.000 -20.395 0.322 1.127 -99.200 -91.000 PHE 97 1.000 -34.305 6.105 -3.162 -99.200 -91.000 PHE 98 1.000 -34.431 0.387 4.199 -99.200 -91.000 TRP 116 1.040 -13.280 -4.089 -2.502 -99.200 -91.000 TRP6 116 1.020 -13.316 -3.239 -0.302 -99.200 -91.000 HIS 118 0.900 -21.826 -7.097 -0.224 -99.200 -91.000 HIS 128 0.900 -41.838 5.489 6.240 -99.200 -91.000 HIS 129 0.900 -45.436 9.076 1.780 -99.200 -91.000 HIS 130 0.900 -49.991 6.740 -2.621 -99.200 -91.000 HIS 131 0.900 -43.001 9.097 -3.322 -99.200 -91.000 HIS 132 0.900 -48.744 5.976 -7.567 -99.200 -91.000 HIS 133 0.900 -51.684 11.212 -9.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A4 MET 0 HA -0.02 -0.11 0.20 -0.75 4.52 3.82 2a55A4 MET 0 HB2 -0.04 0.00 -0.02 -0.04 2.15 2.06 2a55A4 MET 0 HB3 -0.03 0.04 -0.01 -0.04 2.03 2.00 2a55A4 MET 0 HG2 -0.02 0.02 0.01 -0.04 2.63 2.60 2a55A4 MET 0 HG3 -0.02 -0.03 0.04 -0.04 2.56 2.51 2a55A4 MET 0 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 2a55A4 ASN 1 H -0.02 0.03 0.05 -0.55 8.53 8.04 2a55A4 ASN 1 HA -0.02 0.02 0.12 -0.75 4.76 4.13 2a55A4 ASN 1 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 2a55A4 ASN 1 HB3 0.00 0.12 -0.11 -0.04 2.79 2.76 2a55A4 ASN 1 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 2a55A4 ASN 1 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2a55A4 CYS 2 H -0.03 0.23 0.12 -0.55 8.50 8.27 2a55A4 CYS 2 HA -0.08 0.16 0.67 -0.75 4.58 4.58 2a55A4 CYS 2 HB2 -0.31 0.06 0.00 -0.04 2.97 2.68 2a55A4 CYS 2 HB3 -0.32 -0.01 0.04 -0.04 2.97 2.64 2a55A4 GLY 3 H 0.05 0.15 0.13 -0.55 8.43 8.21 2a55A4 GLY 3 HA2 0.13 0.13 0.67 -0.51 4.01 4.42 2a55A4 GLY 3 HA3 0.13 0.01 0.33 -0.51 4.01 3.97 2a55A4 PRO 4 HA 0.33 0.17 0.39 -0.51 4.44 4.82 2a55A4 PRO 4 HB2 0.13 -0.04 0.04 -0.04 2.28 2.36 2a55A4 PRO 4 HB3 0.14 0.01 0.08 -0.04 2.02 2.21 2a55A4 PRO 4 HG2 0.09 -0.04 0.09 -0.04 2.03 2.13 2a55A4 PRO 4 HG3 0.12 0.07 0.17 -0.04 2.03 2.35 2a55A4 PRO 4 HD2 0.12 0.02 0.20 -0.04 3.68 3.97 2a55A4 PRO 4 HD3 0.12 0.12 0.22 -0.04 3.65 4.08 2a55A4 PRO 5 HA -0.25 0.04 0.36 -0.51 4.44 4.08 2a55A4 PRO 5 HB2 -0.19 -0.01 0.11 -0.04 2.28 2.15 2a55A4 PRO 5 HB3 -0.66 -0.03 0.05 -0.04 2.02 1.34 2a55A4 PRO 5 HG2 -0.43 -0.03 0.02 -0.04 2.03 1.56 2a55A4 PRO 5 HG3 -0.65 0.02 0.01 -0.04 2.03 1.37 2a55A4 PRO 5 HD2 0.22 0.05 0.14 -0.04 3.68 4.05 2a55A4 PRO 5 HD3 0.55 0.18 0.06 -0.04 3.65 4.39 2a55A4 PRO 6 HA 0.04 0.07 0.40 -0.51 4.44 4.44 2a55A4 PRO 6 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 2a55A4 PRO 6 HB3 0.09 0.03 0.14 -0.04 2.02 2.24 2a55A4 PRO 6 HG2 -0.02 -0.02 -0.06 -0.04 2.03 1.89 2a55A4 PRO 6 HG3 0.24 0.00 0.06 -0.04 2.03 2.29 2a55A4 PRO 6 HD2 -0.49 0.01 0.16 -0.04 3.68 3.32 2a55A4 PRO 6 HD3 0.28 0.26 0.15 -0.04 3.65 4.30 2a55A4 THR 7 H 0.01 0.12 0.16 -0.55 8.28 8.02 2a55A4 THR 7 HA 0.01 0.13 0.80 -0.75 4.39 4.58 2a55A4 THR 7 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 2a55A4 THR 7 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 2a55A4 LEU 8 H 0.02 0.17 0.14 -0.55 8.37 8.15 2a55A4 LEU 8 HA -0.10 0.21 0.89 -0.75 4.35 4.60 2a55A4 LEU 8 HB2 -0.03 0.20 0.01 -0.04 1.64 1.78 2a55A4 LEU 8 HB3 -0.08 -0.28 0.16 -0.04 1.64 1.39 2a55A4 LEU 8 HG -0.03 0.06 -0.29 -0.04 1.64 1.34 2a55A4 LEU 8 HD13 -0.32 -0.02 -0.24 -0.04 0.93 0.31 2a55A4 LEU 8 HD23 -0.28 0.00 -0.13 -0.04 0.89 0.44 2a55A4 SER 9 H -0.57 -0.04 0.20 -0.55 8.46 7.51 2a55A4 SER 9 HA -0.11 0.27 0.89 -0.75 4.49 4.79 2a55A4 SER 9 HB2 -0.71 -0.04 0.07 -0.04 3.95 3.23 2a55A4 SER 9 HB3 -0.06 0.02 0.01 -0.04 3.93 3.86 2a55A4 PHE 10 H -1.35 -0.01 0.19 -0.55 8.34 6.62 2a55A4 PHE 10 HA -1.97 0.08 0.42 -0.75 4.62 2.39 2a55A4 PHE 10 HB2 -0.87 0.06 -0.02 -0.04 3.15 2.28 2a55A4 PHE 10 HB3 -0.88 0.05 0.10 -0.04 3.06 2.30 2a55A4 PHE 10 HD2 -0.22 0.04 0.03 -0.04 7.28 7.09 2a55A4 PHE 10 HE2 0.03 0.04 0.03 -0.04 7.38 7.43 2a55A4 PHE 10 HZ -0.03 0.03 0.02 -0.04 7.32 7.30 2a55A4 ALA 11 H 0.01 -0.04 -0.46 -0.55 8.40 7.36 2a55A4 ALA 11 HA 0.17 0.17 0.39 -0.75 4.34 4.31 2a55A4 ALA 11 HB3 0.33 -0.01 -0.20 -0.04 1.41 1.48 2a55A4 ALA 12 H 0.10 0.11 -0.02 -0.55 8.40 8.04 2a55A4 ALA 12 HA 0.05 0.24 0.81 -0.75 4.34 4.68 2a55A4 ALA 12 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2a55A4 PRO 13 HA -1.22 -0.10 0.37 -0.51 4.44 2.98 2a55A4 PRO 13 HB2 -0.25 0.06 0.01 -0.04 2.28 2.07 2a55A4 PRO 13 HB3 -0.37 0.04 0.05 -0.04 2.02 1.71 2a55A4 PRO 13 HG2 -0.17 0.08 0.07 -0.04 2.03 1.98 2a55A4 PRO 13 HG3 -0.32 0.09 0.07 -0.04 2.03 1.83 2a55A4 PRO 13 HD2 -0.15 0.12 0.19 -0.04 3.68 3.81 2a55A4 PRO 13 HD3 -0.11 0.17 0.17 -0.04 3.65 3.84 2a55A4 MET 14 H -0.40 -0.25 0.27 -0.55 8.47 7.55 2a55A4 MET 14 HA -0.14 0.24 0.73 -0.75 4.52 4.60 2a55A4 MET 14 HB2 -0.14 0.11 -0.16 -0.04 2.15 1.92 2a55A4 MET 14 HB3 -0.13 -0.16 0.00 -0.04 2.03 1.70 2a55A4 MET 14 HG2 -0.07 0.04 -0.04 -0.04 2.63 2.52 2a55A4 MET 14 HG3 -0.07 -0.01 0.08 -0.04 2.56 2.52 2a55A4 MET 14 HE3 -0.04 -0.00 0.03 -0.04 2.10 2.05 2a55A4 ASP 15 H -0.21 -0.28 0.12 -0.55 8.40 7.48 2a55A4 ASP 15 HA -0.06 0.27 0.72 -0.75 4.63 4.80 2a55A4 ASP 15 HB2 -0.06 0.15 -0.08 -0.04 2.71 2.69 2a55A4 ASP 15 HB3 -0.07 -0.23 0.24 -0.04 2.70 2.59 2a55A4 ILE 16 H -0.06 0.09 0.16 -0.55 8.25 7.89 2a55A4 ILE 16 HA 0.02 0.04 0.38 -0.75 4.18 3.87 2a55A4 ILE 16 HB -0.20 -0.03 0.08 -0.04 1.89 1.70 2a55A4 ILE 16 HG12 0.08 -0.00 -0.22 -0.04 1.49 1.31 2a55A4 ILE 16 HG13 -0.00 0.05 -0.11 -0.04 1.21 1.10 2a55A4 ILE 16 HG23 -0.18 0.00 -0.16 -0.04 0.93 0.55 2a55A4 ILE 16 HD13 -0.19 0.02 -0.03 -0.04 0.88 0.65 2a55A4 THR 17 H 0.08 0.06 0.00 -0.55 8.28 7.87 2a55A4 THR 17 HA 0.03 0.08 0.38 -0.75 4.39 4.13 2a55A4 THR 17 HB 0.04 0.03 -0.04 -0.04 4.32 4.32 2a55A4 THR 17 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 2a55A4 LEU 18 H 0.03 0.19 0.28 -0.55 8.37 8.33 2a55A4 LEU 18 HA 0.11 0.08 0.44 -0.75 4.35 4.23 2a55A4 LEU 18 HB2 0.02 -0.02 0.25 -0.04 1.64 1.85 2a55A4 LEU 18 HB3 0.03 -0.02 0.19 -0.04 1.64 1.80 2a55A4 LEU 18 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2a55A4 LEU 18 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.96 2a55A4 LEU 18 HD23 -0.01 0.06 0.13 -0.04 0.89 1.04 2a55A4 THR 19 H 0.05 0.35 0.44 -0.55 8.28 8.57 2a55A4 THR 19 HA 0.01 0.15 0.70 -0.75 4.39 4.50 2a55A4 THR 19 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 2a55A4 THR 19 HG23 0.01 -0.03 -0.43 -0.04 1.22 0.73 2a55A4 GLU 20 H -0.03 0.06 0.27 -0.55 8.60 8.36 2a55A4 GLU 20 HA -0.11 0.13 0.91 -0.75 4.29 4.47 2a55A4 GLU 20 HB2 -0.48 0.07 0.16 -0.04 2.09 1.80 2a55A4 GLU 20 HB3 -0.30 -0.03 0.13 -0.04 1.99 1.75 2a55A4 GLU 20 HG2 -0.09 0.11 -0.08 -0.04 2.34 2.23 2a55A4 GLU 20 HG3 -0.09 -0.08 -0.28 -0.04 2.34 1.86 2a55A4 THR 21 H -0.08 0.16 0.14 -0.55 8.28 7.94 2a55A4 THR 21 HA 0.08 0.13 0.53 -0.75 4.39 4.38 2a55A4 THR 21 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 2a55A4 THR 21 HG23 0.07 0.01 0.09 -0.04 1.22 1.35 2a55A4 ARG 22 H -0.27 -0.02 -0.26 -0.55 8.46 7.36 2a55A4 ARG 22 HA 0.15 0.38 0.74 -0.75 4.34 4.86 2a55A4 ARG 22 HB2 -0.08 -0.10 -0.04 -0.04 1.90 1.64 2a55A4 ARG 22 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 2a55A4 ARG 22 HG2 0.05 0.29 -0.11 -0.04 1.67 1.86 2a55A4 ARG 22 HG3 -0.00 -0.17 -0.31 -0.04 1.67 1.14 2a55A4 ARG 22 HD2 0.00 0.03 -0.10 -0.04 3.22 3.10 2a55A4 ARG 22 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2a55A4 PHE 23 H 0.25 0.24 0.02 -0.55 8.34 8.30 2a55A4 PHE 23 HA 0.11 0.05 0.75 -0.75 4.62 4.77 2a55A4 PHE 23 HB2 0.57 0.03 0.03 -0.04 3.15 3.74 2a55A4 PHE 23 HB3 0.31 -0.03 0.01 -0.04 3.06 3.31 2a55A4 PHE 23 HD2 0.26 -0.03 -0.23 -0.04 7.28 7.24 2a55A4 PHE 23 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 2a55A4 PHE 23 HZ 0.05 0.00 -0.04 -0.04 7.32 7.29 2a55A4 LYS 24 H 0.08 0.12 0.06 -0.55 8.42 8.13 2a55A4 LYS 24 HA 0.00 0.09 0.21 -0.75 4.32 3.86 2a55A4 LYS 24 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 2a55A4 LYS 24 HB3 0.01 0.06 0.09 -0.04 1.79 1.90 2a55A4 LYS 24 HG2 0.06 0.01 0.06 -0.04 1.46 1.54 2a55A4 LYS 24 HG3 0.07 -0.05 -0.19 -0.04 1.46 1.26 2a55A4 LYS 24 HD2 0.04 0.07 -0.06 -0.04 1.69 1.69 2a55A4 LYS 24 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 2a55A4 LYS 24 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 2a55A4 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2a55A4 THR 25 H -0.02 0.16 0.07 -0.55 8.28 7.95 2a55A4 THR 25 HA -0.08 0.13 0.60 -0.75 4.39 4.29 2a55A4 THR 25 HB -0.03 0.02 0.09 -0.04 4.32 4.36 2a55A4 THR 25 HG23 -0.08 0.02 -0.29 -0.04 1.22 0.82 2a55A4 GLY 26 H 0.03 -0.06 -0.42 -0.55 8.43 7.43 2a55A4 GLY 26 HA2 0.04 0.24 0.72 -0.51 4.01 4.49 2a55A4 GLY 26 HA3 0.03 -0.04 0.29 -0.51 4.01 3.78 2a55A4 THR 27 H 0.09 0.25 -0.60 -0.55 8.28 7.47 2a55A4 THR 27 HA 0.14 0.13 0.76 -0.75 4.39 4.66 2a55A4 THR 27 HB 0.24 -0.11 -0.08 -0.04 4.32 4.33 2a55A4 THR 27 HG23 0.44 -0.03 -0.14 -0.04 1.22 1.45 2a55A4 THR 28 H 0.13 0.15 0.11 -0.55 8.28 8.12 2a55A4 THR 28 HA 0.14 0.22 0.61 -0.75 4.39 4.60 2a55A4 THR 28 HB 0.05 -0.05 0.00 -0.04 4.32 4.29 2a55A4 THR 28 HG23 0.02 0.06 -0.16 -0.04 1.22 1.10 2a55A4 LEU 29 H 0.00 0.29 0.13 -0.55 8.37 8.25 2a55A4 LEU 29 HA -0.03 0.07 0.76 -0.75 4.35 4.40 2a55A4 LEU 29 HB2 -0.10 0.05 0.08 -0.04 1.64 1.63 2a55A4 LEU 29 HB3 0.00 -0.27 0.18 -0.04 1.64 1.51 2a55A4 LEU 29 HG -0.20 -0.08 0.02 -0.04 1.64 1.35 2a55A4 LEU 29 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.53 2a55A4 LEU 29 HD23 -0.37 0.02 -0.01 -0.04 0.89 0.48 2a55A4 LYS 30 H -0.03 -0.14 0.15 -0.55 8.42 7.84 2a55A4 LYS 30 HA -0.05 0.37 1.02 -0.75 4.32 4.90 2a55A4 LYS 30 HB2 -0.05 0.00 -0.02 -0.04 1.87 1.75 2a55A4 LYS 30 HB3 -0.09 -0.34 0.11 -0.04 1.79 1.43 2a55A4 LYS 30 HG2 -0.07 0.07 -0.23 -0.04 1.46 1.19 2a55A4 LYS 30 HG3 -0.06 0.13 0.01 -0.04 1.46 1.49 2a55A4 LYS 30 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 2a55A4 LYS 30 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.56 2a55A4 LYS 30 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 2a55A4 LYS 30 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 2a55A4 TYR 31 H -0.15 -0.23 0.11 -0.55 8.29 7.47 2a55A4 TYR 31 HA -0.13 0.19 0.30 -0.75 4.56 4.17 2a55A4 TYR 31 HB2 -0.31 0.24 -0.46 -0.04 3.06 2.50 2a55A4 TYR 31 HB3 -0.21 0.07 -0.15 -0.04 2.98 2.65 2a55A4 TYR 31 HD2 -0.19 -0.13 -0.55 -0.04 7.15 6.25 2a55A4 TYR 31 HE2 -0.27 0.03 -0.13 -0.04 6.85 6.44 2a55A4 THR 32 H -0.04 0.48 0.20 -0.55 8.28 8.37 2a55A4 THR 32 HA -0.02 0.21 0.57 -0.75 4.39 4.40 2a55A4 THR 32 HB 0.00 0.02 0.14 -0.04 4.32 4.45 2a55A4 THR 32 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.17 2a55A4 CYS 33 H 0.05 0.14 0.05 -0.55 8.50 8.19 2a55A4 CYS 33 HA 0.14 0.27 0.68 -0.75 4.58 4.91 2a55A4 CYS 33 HB2 0.19 0.09 -0.07 -0.04 2.97 3.14 2a55A4 CYS 33 HB3 0.11 -0.08 0.08 -0.04 2.97 3.05 2a55A4 LEU 34 H 0.18 0.17 0.01 -0.55 8.37 8.18 2a55A4 LEU 34 HA 0.12 0.02 0.31 -0.75 4.35 4.04 2a55A4 LEU 34 HB2 0.57 -0.08 -0.02 -0.04 1.64 2.07 2a55A4 LEU 34 HB3 0.27 -0.02 0.08 -0.04 1.64 1.92 2a55A4 LEU 34 HG 0.27 0.07 -0.03 -0.04 1.64 1.90 2a55A4 LEU 34 HD13 0.43 -0.01 -0.01 -0.04 0.93 1.31 2a55A4 LEU 34 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 2a55A4 PRO 35 HA -0.02 0.13 0.35 -0.51 4.44 4.40 2a55A4 PRO 35 HB2 -0.03 -0.02 0.12 -0.04 2.28 2.31 2a55A4 PRO 35 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2a55A4 PRO 35 HG2 0.11 -0.04 0.09 -0.04 2.03 2.16 2a55A4 PRO 35 HG3 0.06 0.05 0.07 -0.04 2.03 2.18 2a55A4 PRO 35 HD2 0.11 0.05 0.21 -0.04 3.68 4.01 2a55A4 PRO 35 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 2a55A4 GLY 36 H -0.42 0.07 -0.03 -0.55 8.43 7.51 2a55A4 GLY 36 HA2 -0.20 0.21 0.28 -0.51 4.01 3.80 2a55A4 GLY 36 HA3 -0.78 -0.07 0.19 -0.51 4.01 2.84 2a55A4 TYR 37 H -0.67 0.01 -1.01 -0.55 8.29 6.07 2a55A4 TYR 37 HA -0.13 -0.13 0.06 -0.75 4.56 3.61 2a55A4 TYR 37 HB2 -0.10 0.14 -0.04 -0.04 3.06 3.02 2a55A4 TYR 37 HB3 0.06 0.05 0.05 -0.04 2.98 3.10 2a55A4 TYR 37 HD2 0.15 -0.04 -0.18 -0.04 7.15 7.04 2a55A4 TYR 37 HE2 0.29 0.09 -0.11 -0.04 6.85 7.08 2a55A4 VAL 38 H 0.02 0.46 0.14 -0.55 8.24 8.31 2a55A4 VAL 38 HA 0.18 0.22 0.85 -0.75 4.13 4.63 2a55A4 VAL 38 HB 0.22 -0.15 0.20 -0.04 2.12 2.35 2a55A4 VAL 38 HG13 0.14 0.17 0.02 -0.04 0.97 1.25 2a55A4 VAL 38 HG23 0.18 0.00 -0.08 -0.04 0.95 1.01 2a55A4 ARG 39 H -0.01 0.11 0.17 -0.55 8.46 8.18 2a55A4 ARG 39 HA -0.50 0.01 0.37 -0.75 4.34 3.47 2a55A4 ARG 39 HB2 -0.10 0.17 -0.23 -0.04 1.90 1.71 2a55A4 ARG 39 HB3 -0.12 -0.23 0.20 -0.04 1.80 1.62 2a55A4 ARG 39 HG2 0.04 -0.00 0.08 -0.04 1.67 1.75 2a55A4 ARG 39 HG3 0.13 0.02 -0.01 -0.04 1.67 1.77 2a55A4 ARG 39 HD2 -0.10 0.07 -0.04 -0.04 3.22 3.10 2a55A4 ARG 39 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2a55A4 SER 40 H -0.17 0.09 0.09 -0.55 8.46 7.92 2a55A4 SER 40 HA -0.09 -0.01 0.22 -0.75 4.49 3.86 2a55A4 SER 40 HB2 -0.11 -0.03 -0.49 -0.04 3.95 3.28 2a55A4 SER 40 HB3 -0.12 0.15 -0.90 -0.04 3.93 3.02 2a55A4 HIS 41 H -0.54 -0.16 -1.20 -0.55 8.41 5.97 2a55A4 HIS 41 HA 0.12 0.07 0.44 -0.75 4.63 4.50 2a55A4 HIS 41 HB2 0.04 -0.07 -0.04 -0.04 3.26 3.15 2a55A4 HIS 41 HB3 0.05 -0.03 0.02 -0.04 3.20 3.20 2a55A4 HIS 41 HD2 0.04 -0.06 0.01 -0.04 6.97 6.92 2a55A4 HIS 41 HE1 0.07 0.08 0.07 -0.04 7.75 7.93 2a55A4 SER 42 H 0.17 -0.27 0.25 -0.55 8.46 8.07 2a55A4 SER 42 HA 0.07 0.02 0.35 -0.75 4.49 4.18 2a55A4 SER 42 HB2 0.06 0.26 -0.07 -0.04 3.95 4.16 2a55A4 SER 42 HB3 0.08 0.05 -0.14 -0.04 3.93 3.87 2a55A4 THR 43 H 0.12 -0.24 0.16 -0.55 8.28 7.76 2a55A4 THR 43 HA 0.03 0.17 0.69 -0.75 4.39 4.53 2a55A4 THR 43 HB 0.13 -0.10 0.20 -0.04 4.32 4.50 2a55A4 THR 43 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 2a55A4 GLN 44 H -0.10 0.16 0.18 -0.55 8.47 8.17 2a55A4 GLN 44 HA -0.90 0.03 0.32 -0.75 4.36 3.05 2a55A4 GLN 44 HB2 -0.12 0.27 0.29 -0.04 2.15 2.56 2a55A4 GLN 44 HB3 -0.20 0.12 0.25 -0.04 2.02 2.15 2a55A4 GLN 44 HG2 0.02 -0.31 -0.29 -0.04 2.40 1.77 2a55A4 GLN 44 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.26 2a55A4 GLN 44 HE21 0.16 0.05 -0.09 -0.04 6.97 7.06 2a55A4 GLN 44 HE22 -0.26 0.13 0.02 -0.04 7.69 7.55 2a55A4 THR 45 H -0.25 0.08 -0.03 -0.55 8.28 7.53 2a55A4 THR 45 HA -0.20 0.24 0.52 -0.75 4.39 4.20 2a55A4 THR 45 HB -0.03 -0.09 -0.05 -0.04 4.32 4.10 2a55A4 THR 45 HG23 -0.06 0.06 -0.20 -0.04 1.22 0.97 2a55A4 LEU 46 H -0.12 0.09 -0.03 -0.55 8.37 7.76 2a55A4 LEU 46 HA 0.08 0.28 0.91 -0.75 4.35 4.87 2a55A4 LEU 46 HB2 -0.50 -0.12 0.02 -0.04 1.64 1.00 2a55A4 LEU 46 HB3 -0.49 0.03 -0.06 -0.04 1.64 1.08 2a55A4 LEU 46 HG -0.54 0.06 -0.16 -0.04 1.64 0.96 2a55A4 LEU 46 HD13 -0.99 0.06 -0.44 -0.04 0.93 -0.49 2a55A4 LEU 46 HD23 -1.06 -0.01 -0.15 -0.04 0.89 -0.37 2a55A4 THR 47 H 0.31 0.39 0.16 -0.55 8.28 8.58 2a55A4 THR 47 HA 0.33 0.33 0.95 -0.75 4.39 5.24 2a55A4 THR 47 HB 0.12 -0.06 0.00 -0.04 4.32 4.35 2a55A4 THR 47 HG23 0.07 0.13 0.05 -0.04 1.22 1.44 2a55A4 CYS 48 H 0.04 0.29 0.19 -0.55 8.50 8.47 2a55A4 CYS 48 HA -0.53 0.09 0.81 -0.75 4.58 4.20 2a55A4 CYS 48 HB2 -0.19 0.22 0.17 -0.04 2.97 3.13 2a55A4 CYS 48 HB3 -0.27 0.00 -0.07 -0.04 2.97 2.59 2a55A4 ASN 49 H -0.18 0.33 0.36 -0.55 8.53 8.50 2a55A4 ASN 49 HA -0.05 0.24 0.84 -0.75 4.76 5.04 2a55A4 ASN 49 HB2 -0.04 -0.08 0.08 -0.04 2.88 2.80 2a55A4 ASN 49 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 2a55A4 ASN 49 HD21 -0.06 -0.02 -0.17 -0.04 7.03 6.73 2a55A4 ASN 49 HD22 -0.06 -0.03 -0.25 -0.04 7.74 7.37 2a55A4 SER 50 H -0.04 0.17 0.10 -0.55 8.46 8.14 2a55A4 SER 50 HA -0.06 0.22 0.72 -0.75 4.49 4.62 2a55A4 SER 50 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 2a55A4 SER 50 HB3 -0.03 -0.02 0.23 -0.04 3.93 4.08 2a55A4 ASP 51 H -0.09 0.37 -0.22 -0.55 8.40 7.91 2a55A4 ASP 51 HA -0.04 0.16 0.55 -0.75 4.63 4.54 2a55A4 ASP 51 HB2 -0.06 -0.05 -0.12 -0.04 2.71 2.44 2a55A4 ASP 51 HB3 -0.04 0.03 0.08 -0.04 2.70 2.74 2a55A4 GLY 52 H -0.10 0.12 0.20 -0.55 8.43 8.10 2a55A4 GLY 52 HA2 -0.15 0.13 0.34 -0.51 4.01 3.82 2a55A4 GLY 52 HA3 -0.07 0.07 0.42 -0.51 4.01 3.92 2a55A4 GLU 53 H -0.14 -0.07 -0.54 -0.55 8.60 7.31 2a55A4 GLU 53 HA -0.10 0.21 0.80 -0.75 4.29 4.45 2a55A4 GLU 53 HB2 0.04 -0.01 0.04 -0.04 2.09 2.12 2a55A4 GLU 53 HB3 -0.02 0.13 -0.17 -0.04 1.99 1.89 2a55A4 GLU 53 HG2 -0.05 -0.14 -0.19 -0.04 2.34 1.92 2a55A4 GLU 53 HG3 -0.01 0.01 -0.51 -0.04 2.34 1.78 2a55A4 TRP 54 H 0.25 0.17 0.09 -0.55 7.97 7.94 2a55A4 TRP 54 HA 0.09 0.26 0.86 -0.75 4.62 5.07 2a55A4 TRP 54 HB2 0.21 -0.03 0.13 -0.04 3.23 3.50 2a55A4 TRP 54 HB3 0.23 0.02 -0.07 -0.04 3.23 3.36 2a55A4 TRP 54 HD1 0.06 -0.02 0.01 -0.04 7.22 7.23 2a55A4 TRP 54 HE1 0.05 0.28 -0.14 -0.04 10.20 10.34 2a55A4 TRP 54 HE3 0.02 -0.01 -0.66 -0.04 7.59 6.90 2a55A4 TRP 54 HZ2 0.05 0.07 -0.13 -0.04 7.44 7.39 2a55A4 TRP 54 HZ3 -0.03 0.13 -0.23 -0.04 7.13 6.96 2a55A4 TRP 54 HH2 -0.07 -0.08 -0.10 -0.04 7.19 6.90 2a55A4 VAL 55 H 0.20 0.47 0.30 -0.55 8.24 8.66 2a55A4 VAL 55 HA -0.12 0.06 0.76 -0.75 4.13 4.08 2a55A4 VAL 55 HB 0.03 0.04 0.12 -0.04 2.12 2.28 2a55A4 VAL 55 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2a55A4 VAL 55 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 2a55A4 TYR 56 H -0.27 -0.20 0.25 -0.55 8.29 7.52 2a55A4 TYR 56 HA 0.07 0.06 0.34 -0.75 4.56 4.28 2a55A4 TYR 56 HB2 0.12 -0.08 0.23 -0.04 3.06 3.30 2a55A4 TYR 56 HB3 0.09 0.23 0.34 -0.04 2.98 3.59 2a55A4 TYR 56 HD2 0.25 0.12 -0.44 -0.04 7.15 7.04 2a55A4 TYR 56 HE2 0.13 -0.05 -0.10 -0.04 6.85 6.78 2a55A4 ASN 57 H -0.22 -0.31 0.21 -0.55 8.53 7.66 2a55A4 ASN 57 HA -0.15 -0.00 0.35 -0.75 4.76 4.20 2a55A4 ASN 57 HB2 0.04 0.21 -0.24 -0.04 2.88 2.85 2a55A4 ASN 57 HB3 -0.04 -0.07 0.18 -0.04 2.79 2.82 2a55A4 ASN 57 HD21 -0.05 0.00 0.06 -0.04 7.03 7.00 2a55A4 ASN 57 HD22 -0.03 0.00 0.01 -0.04 7.74 7.68 2a55A4 THR 58 H -0.13 0.10 0.17 -0.55 8.28 7.87 2a55A4 THR 58 HA -0.62 0.06 0.83 -0.75 4.39 3.91 2a55A4 THR 58 HB -0.22 0.03 0.14 -0.04 4.32 4.24 2a55A4 THR 58 HG23 -0.61 -0.01 0.06 -0.04 1.22 0.61 2a55A4 PHE 59 H -1.09 0.08 0.18 -0.55 8.34 6.96 2a55A4 PHE 59 HA -0.02 0.62 0.79 -0.75 4.62 5.25 2a55A4 PHE 59 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 2a55A4 PHE 59 HB3 0.02 -0.10 0.06 -0.04 3.06 3.00 2a55A4 PHE 59 HD2 0.06 0.17 -0.15 -0.04 7.28 7.32 2a55A4 PHE 59 HE2 -0.20 0.13 -0.25 -0.04 7.38 7.02 2a55A4 PHE 59 HZ -0.10 -0.13 -0.20 -0.04 7.32 6.85 2a55A4 CYS 60 H -0.54 -0.03 0.05 -0.55 8.50 7.43 2a55A4 CYS 60 HA 0.01 0.62 0.51 -0.75 4.58 4.97 2a55A4 CYS 60 HB2 -0.21 -0.20 0.01 -0.04 2.97 2.53 2a55A4 CYS 60 HB3 0.20 -0.05 -0.10 -0.04 2.97 2.98 2a55A4 ILE 61 H 0.11 0.73 -0.06 -0.55 8.25 8.49 2a55A4 ILE 61 HA 0.25 0.01 0.72 -0.75 4.18 4.40 2a55A4 ILE 61 HB 0.00 0.00 -0.01 -0.04 1.89 1.85 2a55A4 ILE 61 HG12 -0.06 0.25 -0.16 -0.04 1.49 1.47 2a55A4 ILE 61 HG13 -0.05 -0.01 0.02 -0.04 1.21 1.13 2a55A4 ILE 61 HG23 -0.05 0.06 -0.19 -0.04 0.93 0.70 2a55A4 ILE 61 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.65 2a55A4 TYR 62 H 0.19 0.07 -0.02 -0.55 8.29 7.97 2a55A4 TYR 62 HA -0.20 0.03 -0.57 -0.75 4.56 3.06 2a55A4 TYR 62 HB2 -0.98 -0.03 0.02 -0.04 3.06 2.03 2a55A4 TYR 62 HB3 -0.30 0.02 -0.09 -0.04 2.98 2.57 2a55A4 TYR 62 HD2 -1.09 0.06 -0.17 -0.04 7.15 5.91 2a55A4 TYR 62 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.72 2a55A4 LYS 63 H -0.08 0.67 0.22 -0.55 8.42 8.67 2a55A4 LYS 63 HA 0.00 -0.01 0.48 -0.75 4.32 4.04 2a55A4 LYS 63 HB2 -0.22 0.10 -0.11 -0.04 1.87 1.60 2a55A4 LYS 63 HB3 -0.13 0.05 -0.01 -0.04 1.79 1.66 2a55A4 LYS 63 HG2 -0.10 0.18 0.12 -0.04 1.46 1.62 2a55A4 LYS 63 HG3 -0.20 -0.10 0.13 -0.04 1.46 1.25 2a55A4 LYS 63 HD2 -1.01 -0.14 -0.00 -0.04 1.69 0.50 2a55A4 LYS 63 HD3 -0.57 0.37 0.13 -0.04 1.68 1.57 2a55A4 LYS 63 HE2 -0.13 0.38 -0.02 -0.04 2.99 3.19 2a55A4 LYS 63 HE3 -0.20 -0.15 -0.07 -0.04 2.99 2.53 2a55A4 ARG 64 H 0.02 0.17 0.09 -0.55 8.46 8.19 2a55A4 ARG 64 HA -0.00 0.25 1.03 -0.75 4.34 4.86 2a55A4 ARG 64 HB2 0.05 0.09 0.07 -0.04 1.90 2.07 2a55A4 ARG 64 HB3 0.10 -0.03 0.00 -0.04 1.80 1.84 2a55A4 ARG 64 HG2 0.08 -0.09 0.04 -0.04 1.67 1.67 2a55A4 ARG 64 HG3 0.04 -0.02 -0.11 -0.04 1.67 1.54 2a55A4 ARG 64 HD2 0.45 -0.07 -0.08 -0.04 3.22 3.48 2a55A4 ARG 64 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2a55A4 CYS 65 H -0.13 0.28 0.20 -0.55 8.50 8.30 2a55A4 CYS 65 HA -0.27 0.11 0.61 -0.75 4.58 4.28 2a55A4 CYS 65 HB2 -0.82 -0.03 0.01 -0.04 2.97 2.09 2a55A4 CYS 65 HB3 -1.99 0.02 -0.10 -0.04 2.97 0.86 2a55A4 ARG 66 H 0.05 0.11 0.10 -0.55 8.46 8.17 2a55A4 ARG 66 HA 0.15 0.02 0.34 -0.75 4.34 4.10 2a55A4 ARG 66 HB2 0.10 0.02 0.09 -0.04 1.90 2.07 2a55A4 ARG 66 HB3 0.22 -0.03 0.06 -0.04 1.80 2.00 2a55A4 ARG 66 HG2 0.10 -0.02 -0.06 -0.04 1.67 1.65 2a55A4 ARG 66 HG3 0.17 0.15 -0.42 -0.04 1.67 1.52 2a55A4 ARG 66 HD2 0.16 -0.34 0.13 -0.04 3.22 3.13 2a55A4 ARG 66 HD3 0.09 -0.01 0.02 -0.04 3.22 3.28 2a55A4 HIS 67 H 0.26 0.07 0.14 -0.55 8.41 8.33 2a55A4 HIS 67 HA 0.27 0.11 0.37 -0.75 4.63 4.63 2a55A4 HIS 67 HB2 0.10 0.03 0.13 -0.04 3.26 3.49 2a55A4 HIS 67 HB3 0.08 -0.02 0.12 -0.04 3.20 3.34 2a55A4 HIS 67 HD2 0.11 -0.03 -0.03 -0.04 6.97 6.98 2a55A4 HIS 67 HE1 0.03 0.05 -0.13 -0.04 7.75 7.66 2a55A4 PRO 68 HA -0.15 0.06 0.32 -0.51 4.44 4.16 2a55A4 PRO 68 HB2 -0.21 0.01 -0.07 -0.04 2.28 1.97 2a55A4 PRO 68 HB3 -0.43 -0.02 0.12 -0.04 2.02 1.64 2a55A4 PRO 68 HG2 -0.35 0.05 0.00 -0.04 2.03 1.69 2a55A4 PRO 68 HG3 -0.37 0.09 0.01 -0.04 2.03 1.72 2a55A4 PRO 68 HD2 -0.29 -0.00 0.18 -0.04 3.68 3.53 2a55A4 PRO 68 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 2a55A4 GLY 69 H -0.34 -0.04 -0.65 -0.55 8.43 6.84 2a55A4 GLY 69 HA2 0.28 -0.01 0.19 -0.51 4.01 3.96 2a55A4 GLY 69 HA3 0.04 0.20 0.79 -0.51 4.01 4.54 2a55A4 GLU 70 H 0.04 0.15 0.12 -0.55 8.60 8.37 2a55A4 GLU 70 HA 0.07 0.07 0.56 -0.75 4.29 4.22 2a55A4 GLU 70 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 2a55A4 GLU 70 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2a55A4 GLU 70 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.24 2a55A4 GLU 70 HG3 0.01 0.04 -0.25 -0.04 2.34 2.09 2a55A4 LEU 71 H 0.03 0.14 0.02 -0.55 8.37 8.02 2a55A4 LEU 71 HA -0.05 0.19 0.64 -0.75 4.35 4.38 2a55A4 LEU 71 HB2 0.05 0.01 -0.22 -0.04 1.64 1.45 2a55A4 LEU 71 HB3 0.02 -0.08 -0.40 -0.04 1.64 1.15 2a55A4 LEU 71 HG -0.08 0.04 -0.15 -0.04 1.64 1.41 2a55A4 LEU 71 HD13 0.12 -0.03 -0.17 -0.04 0.93 0.81 2a55A4 LEU 71 HD23 -0.08 0.00 -0.46 -0.04 0.89 0.32 2a55A4 ARG 72 H -0.07 0.27 -0.00 -0.55 8.46 8.10 2a55A4 ARG 72 HA -0.06 -0.04 0.49 -0.75 4.34 3.97 2a55A4 ARG 72 HB2 -0.07 0.01 0.07 -0.04 1.90 1.87 2a55A4 ARG 72 HB3 -0.10 0.05 0.13 -0.04 1.80 1.83 2a55A4 ARG 72 HG2 -0.17 0.04 -0.23 -0.04 1.67 1.27 2a55A4 ARG 72 HG3 -0.10 -0.06 -0.00 -0.04 1.67 1.47 2a55A4 ARG 72 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 2a55A4 ARG 72 HD3 -0.10 0.03 0.00 -0.04 3.22 3.11 2a55A4 ASN 73 H -0.08 0.09 0.25 -0.55 8.53 8.25 2a55A4 ASN 73 HA -0.06 -0.04 0.38 -0.75 4.76 4.29 2a55A4 ASN 73 HB2 -0.35 0.31 0.18 -0.04 2.88 2.98 2a55A4 ASN 73 HB3 -0.41 -0.08 0.18 -0.04 2.79 2.43 2a55A4 ASN 73 HD21 -0.30 0.00 -0.01 -0.04 7.03 6.68 2a55A4 ASN 73 HD22 -0.21 -0.05 0.02 -0.04 7.74 7.46 2a55A4 GLY 74 H -0.01 0.27 0.16 -0.55 8.43 8.30 2a55A4 GLY 74 HA2 0.04 0.32 0.70 -0.51 4.01 4.56 2a55A4 GLY 74 HA3 0.01 -0.04 0.09 -0.51 4.01 3.56 2a55A4 GLN 75 H 0.08 0.21 0.25 -0.55 8.47 8.46 2a55A4 GLN 75 HA 0.05 0.14 0.93 -0.75 4.36 4.73 2a55A4 GLN 75 HB2 0.04 0.03 -0.15 -0.04 2.15 2.03 2a55A4 GLN 75 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.98 2a55A4 GLN 75 HG2 0.03 0.00 -0.36 -0.04 2.40 2.03 2a55A4 GLN 75 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 2a55A4 GLN 75 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 2a55A4 GLN 75 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 2a55A4 VAL 76 H 0.06 0.17 0.10 -0.55 8.24 8.02 2a55A4 VAL 76 HA -0.00 0.26 0.91 -0.75 4.13 4.55 2a55A4 VAL 76 HB 0.07 -0.05 0.14 -0.04 2.12 2.24 2a55A4 VAL 76 HG13 -0.12 0.01 -0.21 -0.04 0.97 0.61 2a55A4 VAL 76 HG23 0.11 0.04 -0.13 -0.04 0.95 0.93 2a55A4 GLU 77 H -0.17 0.50 0.04 -0.55 8.60 8.42 2a55A4 GLU 77 HA -0.02 0.03 0.46 -0.75 4.29 4.02 2a55A4 GLU 77 HB2 -0.06 0.01 -0.03 -0.04 2.09 1.96 2a55A4 GLU 77 HB3 -0.14 -0.01 0.15 -0.04 1.99 1.95 2a55A4 GLU 77 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 2a55A4 GLU 77 HG3 -0.03 -0.02 -0.23 -0.04 2.34 2.01 2a55A4 ILE 78 H 0.03 0.28 0.29 -0.55 8.25 8.30 2a55A4 ILE 78 HA 0.06 0.13 0.92 -0.75 4.18 4.54 2a55A4 ILE 78 HB 0.13 0.07 0.10 -0.04 1.89 2.15 2a55A4 ILE 78 HG12 0.10 0.06 -0.49 -0.04 1.49 1.12 2a55A4 ILE 78 HG13 0.47 -0.01 -0.08 -0.04 1.21 1.56 2a55A4 ILE 78 HG23 0.12 -0.05 -0.08 -0.04 0.93 0.88 2a55A4 ILE 78 HD13 0.14 0.02 -0.05 -0.04 0.88 0.95 2a55A4 LYS 79 H 0.06 -0.01 0.17 -0.55 8.42 8.08 2a55A4 LYS 79 HA 0.03 0.12 0.47 -0.75 4.32 4.19 2a55A4 LYS 79 HB2 0.01 0.03 0.20 -0.04 1.87 2.07 2a55A4 LYS 79 HB3 0.02 0.18 -0.17 -0.04 1.79 1.77 2a55A4 LYS 79 HG2 0.01 0.02 -0.15 -0.04 1.46 1.31 2a55A4 LYS 79 HG3 0.01 0.04 -0.09 -0.04 1.46 1.37 2a55A4 LYS 79 HD2 0.01 -0.07 -0.59 -0.04 1.69 1.00 2a55A4 LYS 79 HD3 0.03 -0.10 -0.11 -0.04 1.68 1.46 2a55A4 LYS 79 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2a55A4 LYS 79 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2a55A4 THR 80 H 0.06 -0.12 0.23 -0.55 8.28 7.90 2a55A4 THR 80 HA 0.02 0.34 0.79 -0.75 4.39 4.79 2a55A4 THR 80 HB 0.01 0.08 0.15 -0.04 4.32 4.51 2a55A4 THR 80 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 2a55A4 ASP 81 H 0.06 0.01 0.11 -0.55 8.40 8.03 2a55A4 ASP 81 HA 0.07 0.06 0.30 -0.75 4.63 4.30 2a55A4 ASP 81 HB2 0.05 0.27 -0.10 -0.04 2.71 2.88 2a55A4 ASP 81 HB3 0.06 0.02 0.11 -0.04 2.70 2.86 2a55A4 LEU 82 H 0.08 -0.22 -0.95 -0.55 8.37 6.73 2a55A4 LEU 82 HA 0.05 -0.02 0.21 -0.75 4.35 3.84 2a55A4 LEU 82 HB2 0.11 0.29 0.03 -0.04 1.64 2.02 2a55A4 LEU 82 HB3 0.01 -0.20 0.30 -0.04 1.64 1.70 2a55A4 LEU 82 HG 0.34 0.22 -0.12 -0.04 1.64 2.04 2a55A4 LEU 82 HD13 0.28 -0.03 -0.05 -0.04 0.93 1.09 2a55A4 LEU 82 HD23 0.27 -0.08 -0.23 -0.04 0.89 0.81 2a55A4 SER 83 H 0.02 0.21 -0.10 -0.55 8.46 8.04 2a55A4 SER 83 HA 0.01 0.08 0.44 -0.75 4.49 4.27 2a55A4 SER 83 HB2 -0.02 0.19 -0.20 -0.04 3.95 3.88 2a55A4 SER 83 HB3 -0.00 -0.07 -0.05 -0.04 3.93 3.76 2a55A4 PHE 84 H 0.00 -0.09 -0.91 -0.55 8.34 6.79 2a55A4 PHE 84 HA -0.20 -0.18 0.32 -0.75 4.62 3.80 2a55A4 PHE 84 HB2 -0.13 0.02 -0.06 -0.04 3.15 2.93 2a55A4 PHE 84 HB3 -0.09 0.31 -0.05 -0.04 3.06 3.20 2a55A4 PHE 84 HD2 -0.10 -0.04 -0.15 -0.04 7.28 6.95 2a55A4 PHE 84 HE2 -0.04 -0.12 -0.02 -0.04 7.38 7.16 2a55A4 PHE 84 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.18 2a55A4 GLY 85 H -0.47 0.10 0.21 -0.55 8.43 7.71 2a55A4 GLY 85 HA2 -0.59 0.08 0.41 -0.51 4.01 3.40 2a55A4 GLY 85 HA3 -0.64 0.19 0.67 -0.51 4.01 3.72 2a55A4 SER 86 H -0.16 -0.01 0.17 -0.55 8.46 7.92 2a55A4 SER 86 HA -0.05 0.24 0.82 -0.75 4.49 4.74 2a55A4 SER 86 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 2a55A4 SER 86 HB3 -0.04 0.16 -0.21 -0.04 3.93 3.79 2a55A4 GLN 87 H 0.01 0.21 0.18 -0.55 8.47 8.33 2a55A4 GLN 87 HA 0.12 0.52 1.06 -0.75 4.36 5.30 2a55A4 GLN 87 HB2 0.03 0.00 -0.07 -0.04 2.15 2.07 2a55A4 GLN 87 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2a55A4 GLN 87 HG2 0.05 -0.14 -0.08 -0.04 2.40 2.18 2a55A4 GLN 87 HG3 0.02 0.03 -0.07 -0.04 2.39 2.33 2a55A4 GLN 87 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.89 2a55A4 GLN 87 HE22 -0.03 -0.07 -0.12 -0.04 7.69 7.43 2a55A4 ILE 88 H 0.04 0.42 0.26 -0.55 8.25 8.43 2a55A4 ILE 88 HA -0.10 0.14 1.02 -0.75 4.18 4.49 2a55A4 ILE 88 HB -0.21 0.18 0.10 -0.04 1.89 1.92 2a55A4 ILE 88 HG12 0.27 0.04 0.07 -0.04 1.49 1.83 2a55A4 ILE 88 HG13 -0.35 0.01 0.23 -0.04 1.21 1.06 2a55A4 ILE 88 HG23 0.09 -0.05 -0.14 -0.04 0.93 0.80 2a55A4 ILE 88 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.62 2a55A4 GLU 89 H -0.17 0.10 0.10 -0.55 8.60 8.08 2a55A4 GLU 89 HA -0.26 0.14 0.27 -0.75 4.29 3.68 2a55A4 GLU 89 HB2 -0.08 0.02 0.08 -0.04 2.09 2.07 2a55A4 GLU 89 HB3 -0.03 0.21 0.29 -0.04 1.99 2.42 2a55A4 GLU 89 HG2 -0.05 -0.02 0.09 -0.04 2.34 2.32 2a55A4 GLU 89 HG3 -0.08 -0.05 0.12 -0.04 2.34 2.29 2a55A4 PHE 90 H 0.05 0.16 0.19 -0.55 8.34 8.20 2a55A4 PHE 90 HA -0.02 0.36 0.95 -0.75 4.62 5.15 2a55A4 PHE 90 HB2 -0.03 -0.09 -0.04 -0.04 3.15 2.95 2a55A4 PHE 90 HB3 -0.04 -0.09 0.08 -0.04 3.06 2.97 2a55A4 PHE 90 HD2 -0.06 -0.10 -0.09 -0.04 7.28 6.98 2a55A4 PHE 90 HE2 -0.15 -0.01 -0.26 -0.04 7.38 6.92 2a55A4 PHE 90 HZ -0.32 0.03 -0.15 -0.04 7.32 6.85 2a55A4 SER 91 H 0.18 0.15 0.14 -0.55 8.46 8.38 2a55A4 SER 91 HA 0.09 0.07 0.62 -0.75 4.49 4.52 2a55A4 SER 91 HB2 0.06 -0.10 -0.00 -0.04 3.95 3.87 2a55A4 SER 91 HB3 0.06 0.06 -0.09 -0.04 3.93 3.92 2a55A4 CYS 92 H 0.08 0.10 0.07 -0.55 8.50 8.21 2a55A4 CYS 92 HA 0.06 0.20 0.81 -0.75 4.58 4.90 2a55A4 CYS 92 HB2 0.08 -0.24 -0.19 -0.04 2.97 2.58 2a55A4 CYS 92 HB3 0.11 0.22 -0.38 -0.04 2.97 2.88 2a55A4 SER 93 H 0.12 0.28 -0.07 -0.55 8.46 8.24 2a55A4 SER 93 HA 0.10 -0.00 0.19 -0.75 4.49 4.02 2a55A4 SER 93 HB2 0.41 0.03 0.01 -0.04 3.95 4.36 2a55A4 SER 93 HB3 0.20 -0.12 0.06 -0.04 3.93 4.02 2a55A4 GLU 94 H 0.07 0.06 0.10 -0.55 8.60 8.28 2a55A4 GLU 94 HA 0.02 0.09 0.35 -0.75 4.29 4.00 2a55A4 GLU 94 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 2a55A4 GLU 94 HB3 -0.01 -0.12 0.17 -0.04 1.99 1.98 2a55A4 GLU 94 HG2 -0.06 0.05 -0.23 -0.04 2.34 2.05 2a55A4 GLU 94 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.27 2a55A4 GLY 95 H -0.17 0.03 -0.07 -0.55 8.43 7.67 2a55A4 GLY 95 HA2 -0.17 0.07 0.36 -0.51 4.01 3.76 2a55A4 GLY 95 HA3 -0.52 -0.03 0.29 -0.51 4.01 3.24 2a55A4 PHE 96 H -0.02 0.21 -0.74 -0.55 8.34 7.24 2a55A4 PHE 96 HA 0.13 0.19 0.66 -0.75 4.62 4.84 2a55A4 PHE 96 HB2 -0.00 0.01 -0.15 -0.04 3.15 2.96 2a55A4 PHE 96 HB3 -0.03 -0.03 -0.63 -0.04 3.06 2.34 2a55A4 PHE 96 HD2 0.01 -0.06 -0.18 -0.04 7.28 7.02 2a55A4 PHE 96 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2a55A4 PHE 96 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2a55A4 PHE 97 H 0.49 0.46 0.20 -0.55 8.34 8.93 2a55A4 PHE 97 HA 0.07 0.21 0.75 -0.75 4.62 4.89 2a55A4 PHE 97 HB2 0.04 -0.08 0.17 -0.04 3.15 3.23 2a55A4 PHE 97 HB3 0.04 0.01 0.06 -0.04 3.06 3.13 2a55A4 PHE 97 HD2 0.04 0.07 0.00 -0.04 7.28 7.35 2a55A4 PHE 97 HE2 0.02 0.06 -0.08 -0.04 7.38 7.33 2a55A4 PHE 97 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.21 2a55A4 LEU 98 H 0.18 0.11 0.20 -0.55 8.37 8.31 2a55A4 LEU 98 HA -0.10 0.19 0.62 -0.75 4.35 4.30 2a55A4 LEU 98 HB2 0.06 -0.08 0.07 -0.04 1.64 1.65 2a55A4 LEU 98 HB3 0.07 0.01 0.08 -0.04 1.64 1.75 2a55A4 LEU 98 HG -0.04 0.03 -0.11 -0.04 1.64 1.47 2a55A4 LEU 98 HD13 0.13 0.01 -0.19 -0.04 0.93 0.84 2a55A4 LEU 98 HD23 0.00 -0.01 -0.32 -0.04 0.89 0.51 2a55A4 ILE 99 H -0.15 0.25 0.08 -0.55 8.25 7.88 2a55A4 ILE 99 HA -0.03 0.01 0.58 -0.75 4.18 3.98 2a55A4 ILE 99 HB -0.15 -0.02 0.17 -0.04 1.89 1.85 2a55A4 ILE 99 HG12 -0.69 0.11 -0.50 -0.04 1.49 0.37 2a55A4 ILE 99 HG13 -0.52 0.20 -0.29 -0.04 1.21 0.56 2a55A4 ILE 99 HG23 0.03 0.00 0.04 -0.04 0.93 0.96 2a55A4 ILE 99 HD13 -0.58 -0.02 -0.06 -0.04 0.88 0.17 2a55A4 GLY 100 H -0.06 0.13 -0.03 -0.55 8.43 7.93 2a55A4 GLY 100 HA2 -0.13 0.12 0.44 -0.51 4.01 3.94 2a55A4 GLY 100 HA3 -0.13 0.03 0.46 -0.51 4.01 3.85 2a55A4 SER 101 H -0.08 0.08 -0.08 -0.55 8.46 7.83 2a55A4 SER 101 HA -0.02 -0.02 0.42 -0.75 4.49 4.11 2a55A4 SER 101 HB2 -0.17 0.30 0.26 -0.04 3.95 4.29 2a55A4 SER 101 HB3 -0.10 0.10 -0.01 -0.04 3.93 3.87 2a55A4 THR 102 H 0.06 0.18 0.09 -0.55 8.28 8.05 2a55A4 THR 102 HA 0.27 0.06 0.39 -0.75 4.39 4.35 2a55A4 THR 102 HB 0.08 0.02 0.26 -0.04 4.32 4.64 2a55A4 THR 102 HG23 0.08 0.00 0.03 -0.04 1.22 1.29 2a55A4 THR 103 H 0.18 0.31 -1.15 -0.55 8.28 7.08 2a55A4 THR 103 HA 0.02 0.08 0.54 -0.75 4.39 4.28 2a55A4 THR 103 HB 0.06 -0.03 -0.10 -0.04 4.32 4.21 2a55A4 THR 103 HG23 0.03 0.01 -0.29 -0.04 1.22 0.93 2a55A4 SER 104 H 0.04 0.02 -0.03 -0.55 8.46 7.95 2a55A4 SER 104 HA 0.18 0.12 0.78 -0.75 4.49 4.81 2a55A4 SER 104 HB2 0.15 0.17 -0.11 -0.04 3.95 4.12 2a55A4 SER 104 HB3 -0.14 -0.12 0.21 -0.04 3.93 3.83 2a55A4 ARG 105 H 0.31 0.16 0.14 -0.55 8.46 8.52 2a55A4 ARG 105 HA 0.21 0.37 0.93 -0.75 4.34 5.09 2a55A4 ARG 105 HB2 0.16 -0.01 0.03 -0.04 1.90 2.04 2a55A4 ARG 105 HB3 0.09 0.05 -0.03 -0.04 1.80 1.87 2a55A4 ARG 105 HG2 0.08 0.02 -0.15 -0.04 1.67 1.59 2a55A4 ARG 105 HG3 0.12 -0.06 -0.12 -0.04 1.67 1.57 2a55A4 ARG 105 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 2a55A4 ARG 105 HD3 0.05 0.04 -0.07 -0.04 3.22 3.19 2a55A4 CYS 106 H 0.00 0.26 0.29 -0.55 8.50 8.51 2a55A4 CYS 106 HA -0.40 0.19 0.95 -0.75 4.58 4.57 2a55A4 CYS 106 HB2 -0.20 -0.25 0.34 -0.04 2.97 2.81 2a55A4 CYS 106 HB3 -0.02 0.01 0.16 -0.04 2.97 3.08 2a55A4 GLU 107 H 0.00 0.54 0.33 -0.55 8.60 8.93 2a55A4 GLU 107 HA 0.45 0.22 0.89 -0.75 4.29 5.10 2a55A4 GLU 107 HB2 0.12 -0.00 -0.14 -0.04 2.09 2.03 2a55A4 GLU 107 HB3 0.09 0.03 -0.04 -0.04 1.99 2.03 2a55A4 GLU 107 HG2 0.08 0.04 -0.02 -0.04 2.34 2.41 2a55A4 GLU 107 HG3 0.07 -0.20 0.15 -0.04 2.34 2.31 2a55A4 VAL 108 H 0.04 0.27 0.13 -0.55 8.24 8.13 2a55A4 VAL 108 HA -0.16 -0.18 0.71 -0.75 4.13 3.75 2a55A4 VAL 108 HB -0.24 0.02 0.00 -0.04 2.12 1.86 2a55A4 VAL 108 HG13 -0.20 -0.06 -0.49 -0.04 0.97 0.18 2a55A4 VAL 108 HG23 -0.97 0.02 -0.15 -0.04 0.95 -0.19 2a55A4 GLN 109 H -0.07 -0.07 -0.10 -0.55 8.47 7.68 2a55A4 GLN 109 HA -0.03 0.13 0.30 -0.75 4.36 4.00 2a55A4 GLN 109 HB2 -0.00 0.03 0.17 -0.04 2.15 2.31 2a55A4 GLN 109 HB3 -0.00 0.23 0.09 -0.04 2.02 2.30 2a55A4 GLN 109 HG2 0.00 -0.19 -0.55 -0.04 2.40 1.62 2a55A4 GLN 109 HG3 0.01 0.02 -0.26 -0.04 2.39 2.12 2a55A4 GLN 109 HE21 0.06 -0.08 -0.25 -0.04 6.97 6.65 2a55A4 GLN 109 HE22 0.06 0.05 -0.12 -0.04 7.69 7.63 2a55A4 ASP 110 H -0.06 -0.10 -0.09 -0.55 8.40 7.59 2a55A4 ASP 110 HA -0.02 0.24 0.64 -0.75 4.63 4.73 2a55A4 ASP 110 HB2 -0.02 0.01 -0.01 -0.04 2.71 2.65 2a55A4 ASP 110 HB3 -0.01 0.07 0.14 -0.04 2.70 2.86 2a55A4 ARG 111 H -0.03 0.26 0.10 -0.55 8.46 8.24 2a55A4 ARG 111 HA -0.03 0.21 0.67 -0.75 4.34 4.43 2a55A4 ARG 111 HB2 -0.02 0.03 0.24 -0.04 1.90 2.11 2a55A4 ARG 111 HB3 -0.03 0.06 0.27 -0.04 1.80 2.06 2a55A4 ARG 111 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.57 2a55A4 ARG 111 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 2a55A4 ARG 111 HD2 -0.02 0.02 0.05 -0.04 3.22 3.22 2a55A4 ARG 111 HD3 -0.02 0.04 0.01 -0.04 3.22 3.21 2a55A4 GLY 112 H -0.07 0.33 -0.72 -0.55 8.43 7.42 2a55A4 GLY 112 HA2 -0.12 0.04 0.28 -0.51 4.01 3.71 2a55A4 GLY 112 HA3 -0.10 0.26 0.63 -0.51 4.01 4.29 2a55A4 VAL 113 H -0.11 0.01 -0.67 -0.55 8.24 6.92 2a55A4 VAL 113 HA -0.26 0.10 0.64 -0.75 4.13 3.85 2a55A4 VAL 113 HB -0.21 -0.08 -0.38 -0.04 2.12 1.41 2a55A4 VAL 113 HG13 -0.32 0.13 -0.10 -0.04 0.97 0.63 2a55A4 VAL 113 HG23 -0.13 0.03 -0.58 -0.04 0.95 0.23 2a55A4 GLY 114 H -0.10 0.82 -0.05 -0.55 8.43 8.55 2a55A4 GLY 114 HA2 -0.00 0.19 0.93 -0.51 4.01 4.62 2a55A4 GLY 114 HA3 0.01 0.01 0.08 -0.51 4.01 3.61 2a55A4 TRP 115 H 0.21 0.17 0.09 -0.55 7.97 7.90 2a55A4 TRP 115 HA 0.06 0.13 0.84 -0.75 4.62 4.90 2a55A4 TRP 115 HB2 0.02 -0.02 0.07 -0.04 3.23 3.26 2a55A4 TRP 115 HB3 0.02 0.03 -0.16 -0.04 3.23 3.08 2a55A4 TRP 115 HD1 0.02 -0.01 -0.07 -0.04 7.22 7.11 2a55A4 TRP 115 HE1 0.02 0.30 -0.25 -0.04 10.20 10.23 2a55A4 TRP 115 HE3 0.08 -0.34 0.20 -0.04 7.59 7.49 2a55A4 TRP 115 HZ2 0.02 -0.04 -0.10 -0.04 7.44 7.27 2a55A4 TRP 115 HZ3 0.06 -0.12 -0.87 -0.04 7.13 6.17 2a55A4 TRP 115 HH2 0.01 0.05 -0.16 -0.04 7.19 7.06 2a55A4 SER 116 H 0.83 0.35 0.24 -0.55 8.46 9.34 2a55A4 SER 116 HA 0.22 0.05 0.43 -0.75 4.49 4.43 2a55A4 SER 116 HB2 0.19 0.01 0.08 -0.04 3.95 4.18 2a55A4 SER 116 HB3 0.27 0.04 0.17 -0.04 3.93 4.37 2a55A4 HIS 117 H 0.16 0.07 -0.04 -0.55 8.41 8.06 2a55A4 HIS 117 HA -0.05 0.10 0.38 -0.75 4.63 4.31 2a55A4 HIS 117 HB2 -0.00 0.12 -0.14 -0.04 3.26 3.21 2a55A4 HIS 117 HB3 -0.04 -0.01 -0.03 -0.04 3.20 3.08 2a55A4 HIS 117 HD2 -0.26 0.18 -0.29 -0.04 6.97 6.55 2a55A4 HIS 117 HE1 -0.08 -0.07 -0.01 -0.04 7.75 7.55 2a55A4 PRO 118 HA -0.55 0.07 0.47 -0.51 4.44 3.92 2a55A4 PRO 118 HB2 -0.33 -0.15 0.23 -0.04 2.28 2.00 2a55A4 PRO 118 HB3 -0.35 0.00 0.11 -0.04 2.02 1.74 2a55A4 PRO 118 HG2 -0.49 0.16 -0.00 -0.04 2.03 1.66 2a55A4 PRO 118 HG3 -0.29 0.01 0.05 -0.04 2.03 1.75 2a55A4 PRO 118 HD2 -1.34 0.14 0.09 -0.04 3.68 2.54 2a55A4 PRO 118 HD3 -0.36 0.09 0.08 -0.04 3.65 3.42 2a55A4 LEU 119 H -0.32 0.08 0.06 -0.55 8.37 7.64 2a55A4 LEU 119 HA -0.83 0.02 0.27 -0.75 4.35 3.06 2a55A4 LEU 119 HB2 -0.23 0.02 -0.01 -0.04 1.64 1.39 2a55A4 LEU 119 HB3 -0.23 -0.02 -0.03 -0.04 1.64 1.32 2a55A4 LEU 119 HG -0.11 0.06 -0.30 -0.04 1.64 1.24 2a55A4 LEU 119 HD13 -0.06 -0.02 -0.26 -0.04 0.93 0.55 2a55A4 LEU 119 HD23 -0.17 0.04 -0.03 -0.04 0.89 0.69 2a55A4 PRO 120 HA -0.12 0.18 0.50 -0.51 4.44 4.49 2a55A4 PRO 120 HB2 -0.17 -0.13 -0.16 -0.04 2.28 1.77 2a55A4 PRO 120 HB3 -0.27 -0.02 -0.05 -0.04 2.02 1.64 2a55A4 PRO 120 HG2 -0.20 0.02 -0.25 -0.04 2.03 1.57 2a55A4 PRO 120 HG3 -0.33 0.00 -0.12 -0.04 2.03 1.54 2a55A4 PRO 120 HD2 -0.40 0.04 -0.00 -0.04 3.68 3.28 2a55A4 PRO 120 HD3 -1.65 0.19 0.06 -0.04 3.65 2.21 2a55A4 GLN 121 H -0.14 0.40 0.07 -0.55 8.47 8.25 2a55A4 GLN 121 HA -0.13 0.16 0.92 -0.75 4.36 4.55 2a55A4 GLN 121 HB2 -0.12 0.32 0.30 -0.04 2.15 2.61 2a55A4 GLN 121 HB3 -0.13 -0.05 -0.02 -0.04 2.02 1.78 2a55A4 GLN 121 HG2 -0.07 -0.04 -0.00 -0.04 2.40 2.25 2a55A4 GLN 121 HG3 -0.09 0.00 -0.01 -0.04 2.39 2.25 2a55A4 GLN 121 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 2a55A4 GLN 121 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 2a55A4 CYS 122 H -0.15 0.22 0.06 -0.55 8.50 8.09 2a55A4 CYS 122 HA -0.16 0.37 0.86 -0.75 4.58 4.89 2a55A4 CYS 122 HB2 -0.17 0.06 0.16 -0.04 2.97 2.98 2a55A4 CYS 122 HB3 -0.07 -0.03 -0.00 -0.04 2.97 2.83 2a55A4 GLU 123 H -0.30 0.51 0.18 -0.55 8.60 8.44 2a55A4 GLU 123 HA 0.07 0.09 0.89 -0.75 4.29 4.59 2a55A4 GLU 123 HB2 -0.11 -0.02 -0.15 -0.04 2.09 1.77 2a55A4 GLU 123 HB3 -0.23 0.03 0.01 -0.04 1.99 1.75 2a55A4 GLU 123 HG2 0.13 0.19 -0.05 -0.04 2.34 2.57 2a55A4 GLU 123 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 2a55A4 ILE 124 H 0.34 0.07 0.12 -0.55 8.25 8.23 2a55A4 ILE 124 HA 0.04 0.25 0.37 -0.75 4.18 4.09 2a55A4 ILE 124 HB 0.22 -0.07 0.07 -0.04 1.89 2.07 2a55A4 ILE 124 HG12 -0.03 0.19 0.12 -0.04 1.49 1.73 2a55A4 ILE 124 HG13 -0.39 -0.02 0.05 -0.04 1.21 0.82 2a55A4 ILE 124 HG23 0.12 0.01 -0.10 -0.04 0.93 0.93 2a55A4 ILE 124 HD13 0.03 -0.03 0.02 -0.04 0.88 0.85 2a55A4 LEU 125 H 0.04 0.51 0.39 -0.55 8.37 8.76 2a55A4 LEU 125 HA 0.08 0.06 0.55 -0.75 4.35 4.29 2a55A4 LEU 125 HB2 0.16 -0.07 0.11 -0.04 1.64 1.80 2a55A4 LEU 125 HB3 0.24 -0.02 0.02 -0.04 1.64 1.85 2a55A4 LEU 125 HG 0.08 0.29 0.10 -0.04 1.64 2.07 2a55A4 LEU 125 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 2a55A4 LEU 125 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2a55A4 GLU 126 H -0.16 0.15 0.14 -0.55 8.60 8.19 2a55A4 GLU 126 HA -0.05 0.12 0.73 -0.75 4.29 4.34 2a55A4 GLU 126 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 2a55A4 GLU 126 HB3 -0.17 -0.01 0.22 -0.04 1.99 1.99 2a55A4 GLU 126 HG2 -0.10 0.03 -0.18 -0.04 2.34 2.04 2a55A4 GLU 126 HG3 -0.04 -0.00 -0.05 -0.04 2.34 2.21 2a55A4 HIS 127 H -0.04 0.25 0.12 -0.55 8.41 8.19 2a55A4 HIS 127 HA -0.00 0.17 0.82 -0.75 4.63 4.86 2a55A4 HIS 127 HB2 -0.20 -0.04 0.05 -0.04 3.26 3.03 2a55A4 HIS 127 HB3 0.09 -0.00 -0.01 -0.04 3.20 3.23 2a55A4 HIS 127 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2a55A4 HIS 127 HE1 -0.09 -0.01 -0.06 -0.04 7.75 7.54 2a55A4 HIS 128 H -0.28 0.18 0.20 -0.55 8.41 7.97 2a55A4 HIS 128 HA 0.10 0.17 0.71 -0.75 4.63 4.85 2a55A4 HIS 128 HB2 0.04 -0.08 0.20 -0.04 3.26 3.38 2a55A4 HIS 128 HB3 0.04 0.07 -0.09 -0.04 3.20 3.19 2a55A4 HIS 128 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.79 2a55A4 HIS 128 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.56 2a55A4 HIS 129 H 0.49 0.13 0.15 -0.55 8.41 8.64 2a55A4 HIS 129 HA -0.10 0.21 0.87 -0.75 4.63 4.86 2a55A4 HIS 129 HB2 0.27 -0.14 0.10 -0.04 3.26 3.46 2a55A4 HIS 129 HB3 0.12 0.04 -0.01 -0.04 3.20 3.31 2a55A4 HIS 129 HD2 0.16 -0.04 -0.15 -0.04 6.97 6.91 2a55A4 HIS 129 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 2a55A4 HIS 130 H 0.17 0.06 0.08 -0.55 8.41 8.17 2a55A4 HIS 130 HA -0.02 0.27 0.90 -0.75 4.63 5.03 2a55A4 HIS 130 HB2 -0.05 -0.13 0.16 -0.04 3.26 3.20 2a55A4 HIS 130 HB3 -0.00 0.06 -0.04 -0.04 3.20 3.17 2a55A4 HIS 130 HD2 0.04 0.02 -0.04 -0.04 6.97 6.95 2a55A4 HIS 130 HE1 -0.10 0.03 -0.03 -0.04 7.75 7.60 2a55A4 HIS 131 H -0.01 0.11 0.11 -0.55 8.41 8.08 2a55A4 HIS 131 HA -0.05 0.04 0.40 -0.75 4.63 4.26 2a55A4 HIS 131 HB2 -0.01 0.18 0.02 -0.04 3.26 3.42 2a55A4 HIS 131 HB3 -0.42 0.04 0.07 -0.04 3.20 2.85 2a55A4 HIS 131 HD2 -0.04 0.03 0.01 -0.04 6.97 6.93 2a55A4 HIS 131 HE1 0.09 0.02 -0.01 -0.04 7.75 7.81 2a55A4 HIS 132 H 0.10 0.38 0.33 -0.55 8.41 8.67 2a55A4 HIS 132 HA 0.07 0.16 0.50 -0.75 4.63 4.61 2a55A4 HIS 132 HB2 0.05 0.05 0.11 -0.04 3.26 3.43 2a55A4 HIS 132 HB3 0.04 0.01 0.07 -0.04 3.20 3.28 2a55A4 HIS 132 HD2 0.05 0.02 -0.03 -0.04 6.97 6.97 2a55A4 HIS 132 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71