============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -24.829 -3.727 3.974 -99.200 -91.000 TYR 7 0.840 -19.137 6.549 7.127 -99.200 -91.000 TYR 39 0.840 12.913 11.303 -10.943 -99.200 -91.000 HIS 43 0.900 0.209 8.359 -11.987 -99.200 -91.000 HIS 44 0.900 1.229 1.139 -11.178 -99.200 -91.000 PHE 46 1.000 -6.055 -1.666 -9.412 -99.200 -91.000 PHE 50 1.000 -14.092 -2.878 -23.011 -99.200 -91.000 PHE 61 1.000 -4.342 8.879 -25.330 -99.200 -91.000 PHE 65 1.000 -2.061 11.726 -16.016 -99.200 -91.000 PHE 84 1.000 -7.118 1.366 -16.400 -99.200 -91.000 PHE 111 1.000 -16.028 7.491 -16.580 -99.200 -91.000 TYR 115 0.840 -4.311 6.565 -7.018 -99.200 -91.000 TRP 118 1.040 2.276 6.929 -5.463 -99.200 -91.000 TRP6 118 1.020 4.051 8.408 -6.105 -99.200 -91.000 TYR 121 0.840 11.379 2.589 -14.497 -99.200 -91.000 TYR 122 0.840 16.578 5.838 -7.211 -99.200 -91.000 HIS 127 0.900 26.509 0.222 -18.772 -99.200 -91.000 HIS 128 0.900 27.859 -2.913 -11.311 -99.200 -91.000 HIS 129 0.900 30.756 6.237 -12.437 -99.200 -91.000 HIS 130 0.900 33.762 3.388 -17.856 -99.200 -91.000 HIS 131 0.900 37.756 2.170 -10.417 -99.200 -91.000 HIS 132 0.900 34.601 -1.939 -7.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nxiA2 MET 1 HA 0.02 -0.09 0.21 -0.75 4.52 3.91 1nxiA2 MET 1 HB2 0.03 -0.05 -0.14 -0.04 2.15 1.95 1nxiA2 MET 1 HB3 0.02 0.03 0.02 -0.04 2.03 2.05 1nxiA2 MET 1 HG2 0.01 0.02 0.04 -0.04 2.63 2.66 1nxiA2 MET 1 HG3 0.01 -0.01 0.07 -0.04 2.56 2.59 1nxiA2 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.07 1nxiA2 SER 2 H 0.04 0.12 0.08 -0.55 8.46 8.15 1nxiA2 SER 2 HA 0.01 0.23 0.86 -0.75 4.49 4.84 1nxiA2 SER 2 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1nxiA2 SER 2 HB3 -0.00 -0.00 0.15 -0.04 3.93 4.03 1nxiA2 HIS 3 H 0.10 0.06 -0.17 -0.55 8.41 7.85 1nxiA2 HIS 3 HA -0.01 0.20 0.92 -0.75 4.63 4.98 1nxiA2 HIS 3 HB2 0.00 -0.04 -0.04 -0.04 3.26 3.14 1nxiA2 HIS 3 HB3 -0.00 -0.01 0.21 -0.04 3.20 3.35 1nxiA2 HIS 3 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1nxiA2 HIS 3 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1nxiA2 GLN 4 H 0.07 0.14 -0.18 -0.55 8.47 7.96 1nxiA2 GLN 4 HA 0.05 0.13 0.41 -0.75 4.36 4.19 1nxiA2 GLN 4 HB2 -0.01 -0.19 0.09 -0.04 2.15 1.99 1nxiA2 GLN 4 HB3 0.01 0.08 0.01 -0.04 2.02 2.07 1nxiA2 GLN 4 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 1nxiA2 GLN 4 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.25 1nxiA2 GLN 4 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1nxiA2 GLN 4 HE22 -0.00 0.08 -0.04 -0.04 7.69 7.68 1nxiA2 ASP 5 H -0.03 0.16 -0.02 -0.55 8.40 7.96 1nxiA2 ASP 5 HA 0.01 0.16 0.70 -0.75 4.63 4.74 1nxiA2 ASP 5 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.78 1nxiA2 ASP 5 HB3 0.01 -0.03 0.07 -0.04 2.70 2.72 1nxiA2 ASP 6 H -0.09 0.20 -0.12 -0.55 8.40 7.84 1nxiA2 ASP 6 HA -0.52 0.21 0.88 -0.75 4.63 4.44 1nxiA2 ASP 6 HB2 -0.09 -0.01 0.12 -0.04 2.71 2.69 1nxiA2 ASP 6 HB3 -0.13 0.04 0.06 -0.04 2.70 2.63 1nxiA2 TYR 7 H -1.26 0.20 -0.18 -0.55 8.29 6.50 1nxiA2 TYR 7 HA 0.02 -0.03 0.33 -0.75 4.56 4.12 1nxiA2 TYR 7 HB2 0.01 0.12 -0.04 -0.04 3.06 3.10 1nxiA2 TYR 7 HB3 0.01 0.00 0.08 -0.04 2.98 3.04 1nxiA2 TYR 7 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 1nxiA2 TYR 7 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1nxiA2 LEU 8 H 0.11 0.05 0.18 -0.55 8.37 8.17 1nxiA2 LEU 8 HA 0.06 0.07 0.42 -0.75 4.35 4.14 1nxiA2 LEU 8 HB2 0.05 -0.09 0.00 -0.04 1.64 1.56 1nxiA2 LEU 8 HB3 0.04 0.06 0.12 -0.04 1.64 1.82 1nxiA2 LEU 8 HG 0.07 -0.05 0.15 -0.04 1.64 1.78 1nxiA2 LEU 8 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 1nxiA2 LEU 8 HD23 0.06 0.03 0.10 -0.04 0.89 1.04 1nxiA2 SER 9 H 0.06 0.14 0.05 -0.55 8.46 8.16 1nxiA2 SER 9 HA 0.05 0.20 0.74 -0.75 4.49 4.73 1nxiA2 SER 9 HB2 0.08 0.06 0.09 -0.04 3.95 4.14 1nxiA2 SER 9 HB3 0.06 -0.18 0.20 -0.04 3.93 3.98 1nxiA2 VAL 10 H 0.03 0.30 0.00 -0.55 8.24 8.02 1nxiA2 VAL 10 HA 0.03 0.05 0.37 -0.75 4.13 3.83 1nxiA2 VAL 10 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1nxiA2 VAL 10 HG13 0.02 0.02 0.04 -0.04 0.97 1.02 1nxiA2 VAL 10 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1nxiA2 GLU 11 H 0.02 0.02 -0.84 -0.55 8.60 7.25 1nxiA2 GLU 11 HA 0.01 0.06 0.39 -0.75 4.29 3.99 1nxiA2 GLU 11 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1nxiA2 GLU 11 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 1nxiA2 GLU 11 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 1nxiA2 GLU 11 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1nxiA2 GLU 12 H 0.03 0.53 -0.02 -0.55 8.60 8.60 1nxiA2 GLU 12 HA 0.02 0.06 0.47 -0.75 4.29 4.08 1nxiA2 GLU 12 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1nxiA2 GLU 12 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 1nxiA2 GLU 12 HG2 0.04 -0.12 0.10 -0.04 2.34 2.32 1nxiA2 GLU 12 HG3 0.05 0.04 0.07 -0.04 2.34 2.46 1nxiA2 LEU 13 H 0.03 0.19 -0.19 -0.55 8.37 7.85 1nxiA2 LEU 13 HA 0.04 0.06 0.42 -0.75 4.35 4.11 1nxiA2 LEU 13 HB2 0.06 0.05 0.11 -0.04 1.64 1.81 1nxiA2 LEU 13 HB3 0.06 0.04 0.06 -0.04 1.64 1.75 1nxiA2 LEU 13 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 1nxiA2 LEU 13 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1nxiA2 LEU 13 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1nxiA2 ILE 14 H 0.02 0.66 -0.10 -0.55 8.25 8.29 1nxiA2 ILE 14 HA 0.01 0.01 0.40 -0.75 4.18 3.84 1nxiA2 ILE 14 HB -0.00 0.07 0.20 -0.04 1.89 2.12 1nxiA2 ILE 14 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.41 1nxiA2 ILE 14 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 1nxiA2 ILE 14 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1nxiA2 ILE 14 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 1nxiA2 GLU 15 H 0.01 0.52 -0.03 -0.55 8.60 8.55 1nxiA2 GLU 15 HA -0.00 -0.03 0.32 -0.75 4.29 3.83 1nxiA2 GLU 15 HB2 0.01 0.24 0.21 -0.04 2.09 2.51 1nxiA2 GLU 15 HB3 0.01 0.01 0.05 -0.04 1.99 2.03 1nxiA2 GLU 15 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 1nxiA2 GLU 15 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1nxiA2 ILE 16 H 0.02 0.45 -0.24 -0.55 8.25 7.93 1nxiA2 ILE 16 HA 0.03 -0.04 0.36 -0.75 4.18 3.77 1nxiA2 ILE 16 HB 0.04 0.14 0.14 -0.04 1.89 2.17 1nxiA2 ILE 16 HG12 0.03 -0.07 0.06 -0.04 1.49 1.47 1nxiA2 ILE 16 HG13 0.03 0.12 0.16 -0.04 1.21 1.47 1nxiA2 ILE 16 HG23 0.05 -0.03 -0.00 -0.04 0.93 0.90 1nxiA2 ILE 16 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1nxiA2 GLN 17 H 0.03 0.50 -0.25 -0.55 8.47 8.21 1nxiA2 GLN 17 HA 0.06 -0.07 0.38 -0.75 4.36 3.98 1nxiA2 GLN 17 HB2 -0.01 0.23 0.30 -0.04 2.15 2.64 1nxiA2 GLN 17 HB3 -0.11 -0.07 0.01 -0.04 2.02 1.80 1nxiA2 GLN 17 HG2 0.08 0.04 0.06 -0.04 2.40 2.53 1nxiA2 GLN 17 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 1nxiA2 GLN 17 HE21 -0.50 0.03 -0.06 -0.04 6.97 6.39 1nxiA2 GLN 17 HE22 -1.92 -0.03 -0.07 -0.04 7.69 5.64 1nxiA2 LYS 18 H -0.03 0.50 0.01 -0.55 8.42 8.34 1nxiA2 LYS 18 HA -0.06 -0.09 0.29 -0.75 4.32 3.71 1nxiA2 LYS 18 HB2 -0.01 0.18 0.09 -0.04 1.87 2.09 1nxiA2 LYS 18 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.66 1nxiA2 LYS 18 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.31 1nxiA2 LYS 18 HG3 -0.04 0.15 -0.03 -0.04 1.46 1.51 1nxiA2 LYS 18 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1nxiA2 LYS 18 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1nxiA2 LYS 18 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1nxiA2 LYS 18 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1nxiA2 GLU 19 H 0.02 0.46 -0.57 -0.55 8.60 7.96 1nxiA2 GLU 19 HA 0.02 -0.03 0.52 -0.75 4.29 4.05 1nxiA2 GLU 19 HB2 0.03 0.12 0.14 -0.04 2.09 2.33 1nxiA2 GLU 19 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 1nxiA2 GLU 19 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1nxiA2 GLU 19 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1nxiA2 GLU 20 H 0.07 0.66 0.25 -0.55 8.60 9.04 1nxiA2 GLU 20 HA 0.10 -0.04 0.37 -0.75 4.29 3.96 1nxiA2 GLU 20 HB2 0.16 0.14 0.19 -0.04 2.09 2.54 1nxiA2 GLU 20 HB3 0.31 -0.04 -0.02 -0.04 1.99 2.20 1nxiA2 GLU 20 HG2 0.09 -0.01 0.10 -0.04 2.34 2.47 1nxiA2 GLU 20 HG3 0.13 -0.01 0.02 -0.04 2.34 2.43 1nxiA2 THR 21 H 0.13 0.66 -0.44 -0.55 8.28 8.09 1nxiA2 THR 21 HA 0.45 -0.05 0.40 -0.75 4.39 4.44 1nxiA2 THR 21 HB 0.01 0.13 0.07 -0.04 4.32 4.49 1nxiA2 THR 21 HG23 0.08 -0.04 -0.09 -0.04 1.22 1.13 1nxiA2 ARG 22 H 0.05 0.54 0.08 -0.55 8.46 8.58 1nxiA2 ARG 22 HA 0.03 -0.12 0.35 -0.75 4.34 3.85 1nxiA2 ARG 22 HB2 0.03 0.21 0.33 -0.04 1.90 2.43 1nxiA2 ARG 22 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.75 1nxiA2 ARG 22 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 1nxiA2 ARG 22 HG3 0.01 -0.04 0.13 -0.04 1.67 1.73 1nxiA2 ARG 22 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 1nxiA2 ARG 22 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1nxiA2 ASP 23 H 0.06 0.51 -0.31 -0.55 8.40 8.11 1nxiA2 ASP 23 HA 0.03 -0.02 0.39 -0.75 4.63 4.27 1nxiA2 ASP 23 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 1nxiA2 ASP 23 HB3 0.05 0.11 0.07 -0.04 2.70 2.89 1nxiA2 ILE 24 H 0.09 0.54 -0.08 -0.55 8.25 8.25 1nxiA2 ILE 24 HA 0.01 0.01 0.55 -0.75 4.18 4.00 1nxiA2 ILE 24 HB 0.17 0.04 0.31 -0.04 1.89 2.37 1nxiA2 ILE 24 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.43 1nxiA2 ILE 24 HG13 0.07 0.16 0.11 -0.04 1.21 1.51 1nxiA2 ILE 24 HG23 -0.05 -0.04 -0.07 -0.04 0.93 0.72 1nxiA2 ILE 24 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1nxiA2 ILE 25 H 0.08 0.48 0.09 -0.55 8.25 8.35 1nxiA2 ILE 25 HA -0.06 -0.05 0.29 -0.75 4.18 3.60 1nxiA2 ILE 25 HB 0.02 0.10 -0.02 -0.04 1.89 1.95 1nxiA2 ILE 25 HG12 0.01 -0.14 -0.14 -0.04 1.49 1.18 1nxiA2 ILE 25 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.03 1nxiA2 ILE 25 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1nxiA2 ILE 25 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 1nxiA2 GLN 26 H 0.01 0.31 -1.12 -0.55 8.47 7.13 1nxiA2 GLN 26 HA -0.00 -0.02 0.49 -0.75 4.36 4.08 1nxiA2 GLN 26 HB2 0.02 0.25 0.24 -0.04 2.15 2.62 1nxiA2 GLN 26 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1nxiA2 GLN 26 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 1nxiA2 GLN 26 HG3 0.01 -0.04 -0.09 -0.04 2.39 2.23 1nxiA2 GLN 26 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1nxiA2 GLN 26 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 1nxiA2 ALA 27 H 0.01 0.54 0.21 -0.55 8.40 8.61 1nxiA2 ALA 27 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1nxiA2 ALA 27 HB3 0.04 0.03 0.15 -0.04 1.41 1.58 1nxiA2 LEU 28 H -0.04 0.52 -0.25 -0.55 8.37 8.06 1nxiA2 LEU 28 HA -0.06 0.02 0.39 -0.75 4.35 3.94 1nxiA2 LEU 28 HB2 -0.15 0.08 0.06 -0.04 1.64 1.59 1nxiA2 LEU 28 HB3 -0.27 -0.07 0.01 -0.04 1.64 1.27 1nxiA2 LEU 28 HG -0.11 0.25 -0.13 -0.04 1.64 1.61 1nxiA2 LEU 28 HD13 -0.27 -0.03 -0.12 -0.04 0.93 0.48 1nxiA2 LEU 28 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.37 1nxiA2 LEU 29 H -0.04 0.53 -0.15 -0.55 8.37 8.16 1nxiA2 LEU 29 HA -0.01 -0.03 0.44 -0.75 4.35 3.98 1nxiA2 LEU 29 HB2 -0.02 0.23 0.29 -0.04 1.64 2.10 1nxiA2 LEU 29 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 1nxiA2 LEU 29 HG -0.02 -0.05 0.05 -0.04 1.64 1.59 1nxiA2 LEU 29 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1nxiA2 LEU 29 HD23 -0.06 0.06 0.05 -0.04 0.89 0.89 1nxiA2 GLU 30 H 0.01 0.54 -0.24 -0.55 8.60 8.37 1nxiA2 GLU 30 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 1nxiA2 GLU 30 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1nxiA2 GLU 30 HB3 0.03 0.15 0.18 -0.04 1.99 2.31 1nxiA2 GLU 30 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 1nxiA2 GLU 30 HG3 0.03 0.03 -0.20 -0.04 2.34 2.15 1nxiA2 ASP 31 H 0.06 0.34 -0.36 -0.55 8.40 7.89 1nxiA2 ASP 31 HA 0.06 0.03 0.55 -0.75 4.63 4.52 1nxiA2 ASP 31 HB2 0.20 0.01 0.13 -0.04 2.71 3.01 1nxiA2 ASP 31 HB3 0.19 -0.02 0.13 -0.04 2.70 2.95 1nxiA2 GLY 32 H 0.05 0.25 0.02 -0.55 8.43 8.21 1nxiA2 GLY 32 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 1nxiA2 GLY 32 HA3 0.05 0.13 0.90 -0.51 4.01 4.58 1nxiA2 SER 33 H 0.04 0.22 0.17 -0.55 8.46 8.34 1nxiA2 SER 33 HA 0.12 0.01 0.30 -0.75 4.49 4.16 1nxiA2 SER 33 HB2 -0.06 0.05 -0.15 -0.04 3.95 3.74 1nxiA2 SER 33 HB3 -0.05 -0.02 -0.15 -0.04 3.93 3.67 1nxiA2 ASP 34 H 0.22 0.10 0.08 -0.55 8.40 8.25 1nxiA2 ASP 34 HA 0.06 0.27 0.99 -0.75 4.63 5.20 1nxiA2 ASP 34 HB2 0.08 0.04 0.16 -0.04 2.71 2.95 1nxiA2 ASP 34 HB3 0.06 -0.16 0.19 -0.04 2.70 2.76 1nxiA2 PRO 35 HA 0.14 0.01 0.33 -0.51 4.44 4.41 1nxiA2 PRO 35 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1nxiA2 PRO 35 HB3 0.02 -0.08 0.16 -0.04 2.02 2.08 1nxiA2 PRO 35 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1nxiA2 PRO 35 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1nxiA2 PRO 35 HD2 0.03 0.16 0.16 -0.04 3.68 3.99 1nxiA2 PRO 35 HD3 0.03 0.24 -0.39 -0.04 3.65 3.49 1nxiA2 ASP 36 H 0.05 0.14 -0.42 -0.55 8.40 7.63 1nxiA2 ASP 36 HA 0.03 0.05 0.43 -0.75 4.63 4.39 1nxiA2 ASP 36 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 1nxiA2 ASP 36 HB3 0.03 0.06 -0.02 -0.04 2.70 2.72 1nxiA2 ALA 37 H 0.07 0.50 -0.34 -0.55 8.40 8.07 1nxiA2 ALA 37 HA 0.01 0.08 0.61 -0.75 4.34 4.29 1nxiA2 ALA 37 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 1nxiA2 LEU 38 H 0.06 0.23 -0.75 -0.55 8.37 7.36 1nxiA2 LEU 38 HA 0.08 -0.09 0.28 -0.75 4.35 3.87 1nxiA2 LEU 38 HB2 0.00 0.05 -0.55 -0.04 1.64 1.10 1nxiA2 LEU 38 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.51 1nxiA2 LEU 38 HG 0.03 0.00 -0.03 -0.04 1.64 1.59 1nxiA2 LEU 38 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1nxiA2 LEU 38 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.67 1nxiA2 TYR 39 H 0.15 0.39 0.13 -0.55 8.29 8.42 1nxiA2 TYR 39 HA 0.02 0.20 0.92 -0.75 4.56 4.94 1nxiA2 TYR 39 HB2 0.02 -0.12 -0.12 -0.04 3.06 2.80 1nxiA2 TYR 39 HB3 0.04 0.02 -0.10 -0.04 2.98 2.89 1nxiA2 TYR 39 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.97 1nxiA2 TYR 39 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.69 1nxiA2 GLU 40 H 0.00 0.16 0.21 -0.55 8.60 8.43 1nxiA2 GLU 40 HA 0.06 0.19 0.99 -0.75 4.29 4.78 1nxiA2 GLU 40 HB2 0.03 0.01 0.00 -0.04 2.09 2.10 1nxiA2 GLU 40 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 1nxiA2 GLU 40 HG2 0.11 -0.14 0.20 -0.04 2.34 2.46 1nxiA2 GLU 40 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1nxiA2 ILE 41 H 0.08 0.35 0.28 -0.55 8.25 8.41 1nxiA2 ILE 41 HA 0.11 0.18 1.09 -0.75 4.18 4.80 1nxiA2 ILE 41 HB 0.06 -0.03 0.02 -0.04 1.89 1.90 1nxiA2 ILE 41 HG12 0.13 0.28 0.04 -0.04 1.49 1.90 1nxiA2 ILE 41 HG13 0.20 -0.06 -0.08 -0.04 1.21 1.22 1nxiA2 ILE 41 HG23 0.31 -0.02 -0.04 -0.04 0.93 1.14 1nxiA2 ILE 41 HD13 0.24 0.05 -0.34 -0.04 0.88 0.79 1nxiA2 GLU 42 H -0.04 0.70 0.34 -0.55 8.60 9.06 1nxiA2 GLU 42 HA 0.06 0.27 1.10 -0.75 4.29 4.97 1nxiA2 GLU 42 HB2 0.33 0.02 -0.05 -0.04 2.09 2.35 1nxiA2 GLU 42 HB3 0.18 -0.01 -0.07 -0.04 1.99 2.05 1nxiA2 GLU 42 HG2 0.08 0.00 -0.07 -0.04 2.34 2.31 1nxiA2 GLU 42 HG3 0.07 -0.12 0.15 -0.04 2.34 2.39 1nxiA2 HIS 43 H 0.14 0.72 0.32 -0.55 8.41 9.04 1nxiA2 HIS 43 HA -0.05 0.16 0.98 -0.75 4.63 4.97 1nxiA2 HIS 43 HB2 0.17 -0.01 0.01 -0.04 3.26 3.39 1nxiA2 HIS 43 HB3 0.15 -0.02 -0.02 -0.04 3.20 3.26 1nxiA2 HIS 43 HD2 0.40 0.09 -0.27 -0.04 6.97 7.15 1nxiA2 HIS 43 HE1 0.17 -0.03 -0.11 -0.04 7.75 7.73 1nxiA2 HIS 44 H -0.12 0.55 0.30 -0.55 8.41 8.60 1nxiA2 HIS 44 HA 0.03 0.22 1.07 -0.75 4.63 5.19 1nxiA2 HIS 44 HB2 0.22 -0.05 0.08 -0.04 3.26 3.46 1nxiA2 HIS 44 HB3 0.13 0.03 0.01 -0.04 3.20 3.32 1nxiA2 HIS 44 HD2 0.07 -0.09 -0.04 -0.04 6.97 6.87 1nxiA2 HIS 44 HE1 0.02 -0.06 -0.18 -0.04 7.75 7.49 1nxiA2 LEU 45 H -0.38 0.56 0.23 -0.55 8.37 8.23 1nxiA2 LEU 45 HA -0.83 0.16 0.98 -0.75 4.35 3.92 1nxiA2 LEU 45 HB2 -0.91 -0.03 -0.06 -0.04 1.64 0.60 1nxiA2 LEU 45 HB3 -0.25 0.02 -0.02 -0.04 1.64 1.34 1nxiA2 LEU 45 HG -0.04 0.11 -0.63 -0.04 1.64 1.04 1nxiA2 LEU 45 HD13 0.03 -0.00 -0.31 -0.04 0.93 0.60 1nxiA2 LEU 45 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1nxiA2 PHE 46 H -1.13 0.33 0.28 -0.55 8.34 7.28 1nxiA2 PHE 46 HA 0.03 0.18 1.11 -0.75 4.62 5.18 1nxiA2 PHE 46 HB2 0.04 -0.01 -0.05 -0.04 3.15 3.10 1nxiA2 PHE 46 HB3 0.01 0.06 0.00 -0.04 3.06 3.09 1nxiA2 PHE 46 HD2 -0.04 0.03 -0.30 -0.04 7.28 6.93 1nxiA2 PHE 46 HE2 0.00 0.01 -0.15 -0.04 7.38 7.20 1nxiA2 PHE 46 HZ -0.03 0.27 0.03 -0.04 7.32 7.55 1nxiA2 ALA 47 H 0.32 0.44 0.28 -0.55 8.40 8.89 1nxiA2 ALA 47 HA 0.15 0.22 0.93 -0.75 4.34 4.88 1nxiA2 ALA 47 HB3 0.14 -0.01 -0.09 -0.04 1.41 1.41 1nxiA2 GLU 48 H 0.09 0.09 0.19 -0.55 8.60 8.43 1nxiA2 GLU 48 HA 0.09 0.24 0.98 -0.75 4.29 4.85 1nxiA2 GLU 48 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 1nxiA2 GLU 48 HB3 0.06 0.07 0.13 -0.04 1.99 2.21 1nxiA2 GLU 48 HG2 0.09 0.05 -0.14 -0.04 2.34 2.30 1nxiA2 GLU 48 HG3 0.10 -0.11 -0.13 -0.04 2.34 2.16 1nxiA2 ASP 49 H 0.06 -0.03 0.11 -0.55 8.40 7.99 1nxiA2 ASP 49 HA 0.08 0.30 0.99 -0.75 4.63 5.25 1nxiA2 ASP 49 HB2 0.04 0.09 0.04 -0.04 2.71 2.84 1nxiA2 ASP 49 HB3 0.02 -0.21 0.22 -0.04 2.70 2.69 1nxiA2 PHE 50 H 0.19 0.33 0.06 -0.55 8.34 8.36 1nxiA2 PHE 50 HA -0.02 0.02 0.26 -0.75 4.62 4.12 1nxiA2 PHE 50 HB2 -0.00 0.05 0.09 -0.04 3.15 3.25 1nxiA2 PHE 50 HB3 -0.01 0.03 0.07 -0.04 3.06 3.11 1nxiA2 PHE 50 HD2 -0.03 -0.01 -0.09 -0.04 7.28 7.11 1nxiA2 PHE 50 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 1nxiA2 PHE 50 HZ -0.05 0.04 -0.00 -0.04 7.32 7.27 1nxiA2 ASP 51 H 0.02 -0.11 -1.16 -0.55 8.40 6.60 1nxiA2 ASP 51 HA -0.28 0.11 0.42 -0.75 4.63 4.12 1nxiA2 ASP 51 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1nxiA2 ASP 51 HB3 -0.03 -0.15 0.19 -0.04 2.70 2.67 1nxiA2 LYS 52 H -0.07 0.14 0.11 -0.55 8.42 8.04 1nxiA2 LYS 52 HA -0.19 0.07 0.34 -0.75 4.32 3.78 1nxiA2 LYS 52 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 1nxiA2 LYS 52 HB3 0.04 0.07 0.09 -0.04 1.79 1.95 1nxiA2 LYS 52 HG2 -0.02 0.00 0.13 -0.04 1.46 1.53 1nxiA2 LYS 52 HG3 -0.04 0.02 -0.32 -0.04 1.46 1.07 1nxiA2 LYS 52 HD2 0.07 -0.02 -0.27 -0.04 1.69 1.43 1nxiA2 LYS 52 HD3 0.06 0.10 -0.02 -0.04 1.68 1.78 1nxiA2 LYS 52 HE2 0.05 -0.38 0.18 -0.04 2.99 2.79 1nxiA2 LYS 52 HE3 0.07 -0.02 0.07 -0.04 2.99 3.07 1nxiA2 LEU 53 H -0.19 0.36 -0.57 -0.55 8.37 7.42 1nxiA2 LEU 53 HA -0.23 -0.00 0.23 -0.75 4.35 3.60 1nxiA2 LEU 53 HB2 -0.07 -0.08 -0.18 -0.04 1.64 1.28 1nxiA2 LEU 53 HB3 -0.31 0.13 0.00 -0.04 1.64 1.42 1nxiA2 LEU 53 HG -0.14 -0.01 -0.10 -0.04 1.64 1.34 1nxiA2 LEU 53 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.92 1nxiA2 LEU 53 HD23 -0.53 0.01 -0.30 -0.04 0.89 0.04 1nxiA2 GLU 54 H -0.63 0.54 -0.12 -0.55 8.60 7.84 1nxiA2 GLU 54 HA -0.38 -0.02 0.40 -0.75 4.29 3.53 1nxiA2 GLU 54 HB2 -0.93 0.08 0.18 -0.04 2.09 1.38 1nxiA2 GLU 54 HB3 -0.46 0.02 0.13 -0.04 1.99 1.65 1nxiA2 GLU 54 HG2 -0.19 -0.00 -0.10 -0.04 2.34 2.00 1nxiA2 GLU 54 HG3 -0.20 -0.04 0.03 -0.04 2.34 2.09 1nxiA2 LYS 55 H -0.41 0.44 -0.07 -0.55 8.42 7.83 1nxiA2 LYS 55 HA -0.24 -0.00 0.32 -0.75 4.32 3.64 1nxiA2 LYS 55 HB2 -0.76 0.03 0.11 -0.04 1.87 1.21 1nxiA2 LYS 55 HB3 -0.28 0.01 0.01 -0.04 1.79 1.48 1nxiA2 LYS 55 HG2 -0.14 -0.02 0.03 -0.04 1.46 1.29 1nxiA2 LYS 55 HG3 -0.22 0.16 -0.08 -0.04 1.46 1.28 1nxiA2 LYS 55 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1nxiA2 LYS 55 HD3 0.19 0.02 -0.03 -0.04 1.68 1.82 1nxiA2 LYS 55 HE2 0.14 0.03 -0.01 -0.04 2.99 3.10 1nxiA2 LYS 55 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 1nxiA2 ALA 56 H -0.80 0.65 -0.33 -0.55 8.40 7.38 1nxiA2 ALA 56 HA -0.52 0.03 0.44 -0.75 4.34 3.54 1nxiA2 ALA 56 HB3 -0.34 -0.01 0.02 -0.04 1.41 1.03 1nxiA2 ALA 57 H -0.42 0.64 0.09 -0.55 8.40 8.17 1nxiA2 ALA 57 HA -0.16 -0.05 0.30 -0.75 4.34 3.67 1nxiA2 ALA 57 HB3 -0.43 0.03 0.07 -0.04 1.41 1.04 1nxiA2 VAL 58 H -0.19 0.67 -0.31 -0.55 8.24 7.86 1nxiA2 VAL 58 HA 0.03 -0.03 0.42 -0.75 4.13 3.80 1nxiA2 VAL 58 HB -0.06 0.11 0.11 -0.04 2.12 2.24 1nxiA2 VAL 58 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1nxiA2 VAL 58 HG23 -0.12 -0.04 -0.03 -0.04 0.95 0.72 1nxiA2 GLU 59 H -0.06 0.49 0.01 -0.55 8.60 8.50 1nxiA2 GLU 59 HA 0.06 -0.04 0.38 -0.75 4.29 3.94 1nxiA2 GLU 59 HB2 0.12 0.19 0.26 -0.04 2.09 2.62 1nxiA2 GLU 59 HB3 0.10 -0.04 0.03 -0.04 1.99 2.04 1nxiA2 GLU 59 HG2 0.10 -0.02 0.07 -0.04 2.34 2.45 1nxiA2 GLU 59 HG3 0.20 -0.01 0.01 -0.04 2.34 2.49 1nxiA2 ALA 60 H 0.01 0.68 -0.36 -0.55 8.40 8.18 1nxiA2 ALA 60 HA -0.06 -0.02 0.42 -0.75 4.34 3.93 1nxiA2 ALA 60 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1nxiA2 PHE 61 H 0.19 0.55 -0.04 -0.55 8.34 8.50 1nxiA2 PHE 61 HA 0.10 0.14 0.58 -0.75 4.62 4.69 1nxiA2 PHE 61 HB2 0.02 0.00 0.21 -0.04 3.15 3.34 1nxiA2 PHE 61 HB3 0.01 0.02 0.23 -0.04 3.06 3.28 1nxiA2 PHE 61 HD2 0.05 -0.01 0.10 -0.04 7.28 7.38 1nxiA2 PHE 61 HE2 0.04 -0.03 0.02 -0.04 7.38 7.36 1nxiA2 PHE 61 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 1nxiA2 LYS 62 H 0.15 0.57 -0.01 -0.55 8.42 8.58 1nxiA2 LYS 62 HA -0.06 -0.01 0.34 -0.75 4.32 3.83 1nxiA2 LYS 62 HB2 0.06 -0.06 0.08 -0.04 1.87 1.91 1nxiA2 LYS 62 HB3 0.04 0.10 0.10 -0.04 1.79 2.00 1nxiA2 LYS 62 HG2 0.01 0.05 -0.27 -0.04 1.46 1.21 1nxiA2 LYS 62 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1nxiA2 LYS 62 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1nxiA2 LYS 62 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1nxiA2 LYS 62 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1nxiA2 LYS 62 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1nxiA2 MET 63 H 0.04 0.33 -0.41 -0.55 8.47 7.87 1nxiA2 MET 63 HA 0.03 -0.05 0.36 -0.75 4.52 4.11 1nxiA2 MET 63 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 1nxiA2 MET 63 HB3 0.13 -0.00 0.13 -0.04 2.03 2.24 1nxiA2 MET 63 HG2 0.12 0.00 -0.08 -0.04 2.63 2.63 1nxiA2 MET 63 HG3 0.01 -0.03 0.03 -0.04 2.56 2.52 1nxiA2 MET 63 HE3 -0.12 -0.01 -0.08 -0.04 2.10 1.85 1nxiA2 GLY 64 H 0.17 0.23 0.02 -0.55 8.43 8.29 1nxiA2 GLY 64 HA2 -0.09 0.05 0.25 -0.51 4.01 3.71 1nxiA2 GLY 64 HA3 0.01 0.05 0.72 -0.51 4.01 4.27 1nxiA2 PHE 65 H 0.26 0.28 0.30 -0.55 8.34 8.62 1nxiA2 PHE 65 HA 0.06 0.27 1.07 -0.75 4.62 5.26 1nxiA2 PHE 65 HB2 0.08 0.05 0.00 -0.04 3.15 3.24 1nxiA2 PHE 65 HB3 0.13 -0.07 -0.13 -0.04 3.06 2.96 1nxiA2 PHE 65 HD2 0.05 -0.08 -0.33 -0.04 7.28 6.89 1nxiA2 PHE 65 HE2 -0.19 -0.02 -0.18 -0.04 7.38 6.95 1nxiA2 PHE 65 HZ -0.10 -0.08 -0.09 -0.04 7.32 7.01 1nxiA2 GLU 66 H 0.14 0.49 0.25 -0.55 8.60 8.94 1nxiA2 GLU 66 HA 0.37 0.11 0.66 -0.75 4.29 4.68 1nxiA2 GLU 66 HB2 0.10 0.00 0.18 -0.04 2.09 2.34 1nxiA2 GLU 66 HB3 0.15 -0.07 0.30 -0.04 1.99 2.33 1nxiA2 GLU 66 HG2 0.18 0.01 0.04 -0.04 2.34 2.52 1nxiA2 GLU 66 HG3 0.11 -0.04 0.05 -0.04 2.34 2.42 1nxiA2 VAL 67 H 0.47 0.33 0.18 -0.55 8.24 8.66 1nxiA2 VAL 67 HA 0.29 0.07 0.46 -0.75 4.13 4.19 1nxiA2 VAL 67 HB 0.22 0.05 0.09 -0.04 2.12 2.44 1nxiA2 VAL 67 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 1nxiA2 VAL 67 HG23 0.14 -0.02 -0.04 -0.04 0.95 0.99 1nxiA2 LEU 68 H 0.25 0.21 0.34 -0.55 8.37 8.62 1nxiA2 LEU 68 HA 0.09 0.06 0.83 -0.75 4.35 4.57 1nxiA2 LEU 68 HB2 0.16 0.11 -0.11 -0.04 1.64 1.77 1nxiA2 LEU 68 HB3 0.13 0.00 0.10 -0.04 1.64 1.83 1nxiA2 LEU 68 HG 0.10 0.14 0.08 -0.04 1.64 1.92 1nxiA2 LEU 68 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1nxiA2 LEU 68 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 1nxiA2 GLU 69 H 0.06 0.11 0.12 -0.55 8.60 8.35 1nxiA2 GLU 69 HA 0.08 -0.02 0.33 -0.75 4.29 3.92 1nxiA2 GLU 69 HB2 0.06 0.09 0.06 -0.04 2.09 2.26 1nxiA2 GLU 69 HB3 0.04 0.00 0.14 -0.04 1.99 2.12 1nxiA2 GLU 69 HG2 0.05 -0.04 0.13 -0.04 2.34 2.43 1nxiA2 GLU 69 HG3 0.06 0.03 -0.11 -0.04 2.34 2.28 1nxiA2 ALA 70 H 0.12 0.06 0.17 -0.55 8.40 8.20 1nxiA2 ALA 70 HA 0.15 0.45 0.96 -0.75 4.34 5.15 1nxiA2 ALA 70 HB3 0.26 -0.10 -0.32 -0.04 1.41 1.21 1nxiA2 GLU 71 H 0.08 0.33 0.23 -0.55 8.60 8.69 1nxiA2 GLU 71 HA 0.04 0.17 0.94 -0.75 4.29 4.68 1nxiA2 GLU 71 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 1nxiA2 GLU 71 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 1nxiA2 GLU 71 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 1nxiA2 GLU 71 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 1nxiA2 GLU 72 H 0.02 0.14 0.13 -0.55 8.60 8.34 1nxiA2 GLU 72 HA 0.03 0.02 0.42 -0.75 4.29 4.00 1nxiA2 GLU 72 HB2 0.01 0.00 0.20 -0.04 2.09 2.26 1nxiA2 GLU 72 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1nxiA2 GLU 72 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1nxiA2 GLU 72 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 1nxiA2 THR 73 H 0.01 0.27 0.29 -0.55 8.28 8.30 1nxiA2 THR 73 HA -0.02 0.24 0.89 -0.75 4.39 4.74 1nxiA2 THR 73 HB -0.04 0.08 0.01 -0.04 4.32 4.33 1nxiA2 THR 73 HG23 -0.06 0.00 0.05 -0.04 1.22 1.17 1nxiA2 GLU 74 H -0.06 0.24 0.11 -0.55 8.60 8.34 1nxiA2 GLU 74 HA -0.03 -0.24 0.57 -0.75 4.29 3.83 1nxiA2 GLU 74 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.09 1nxiA2 GLU 74 HB3 -0.02 0.27 0.19 -0.04 1.99 2.38 1nxiA2 GLU 74 HG2 -0.03 -0.14 -0.20 -0.04 2.34 1.93 1nxiA2 GLU 74 HG3 -0.03 0.09 -0.01 -0.04 2.34 2.34 1nxiA2 ASP 75 H -0.04 -0.09 0.21 -0.55 8.40 7.93 1nxiA2 ASP 75 HA -0.08 0.20 0.43 -0.75 4.63 4.42 1nxiA2 ASP 75 HB2 -0.03 -0.05 0.17 -0.04 2.71 2.76 1nxiA2 ASP 75 HB3 -0.03 0.02 0.05 -0.04 2.70 2.70 1nxiA2 GLU 76 H -0.04 0.17 0.12 -0.55 8.60 8.30 1nxiA2 GLU 76 HA -0.03 0.17 0.44 -0.75 4.29 4.12 1nxiA2 GLU 76 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1nxiA2 GLU 76 HB3 -0.02 0.06 0.20 -0.04 1.99 2.19 1nxiA2 GLU 76 HG2 -0.04 -0.10 0.10 -0.04 2.34 2.26 1nxiA2 GLU 76 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 1nxiA2 ASP 77 H -0.02 -0.05 -1.24 -0.55 8.40 6.53 1nxiA2 ASP 77 HA -0.01 0.22 0.68 -0.75 4.63 4.76 1nxiA2 ASP 77 HB2 -0.01 -0.15 -0.15 -0.04 2.71 2.35 1nxiA2 ASP 77 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1nxiA2 GLY 78 H -0.02 -0.21 -0.02 -0.55 8.43 7.63 1nxiA2 GLY 78 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1nxiA2 GLY 78 HA3 -0.01 0.32 0.93 -0.51 4.01 4.74 1nxiA2 ASN 79 H -0.01 -0.19 0.24 -0.55 8.53 8.02 1nxiA2 ASN 79 HA 0.00 0.31 0.86 -0.75 4.76 5.18 1nxiA2 ASN 79 HB2 -0.00 -0.21 0.07 -0.04 2.88 2.69 1nxiA2 ASN 79 HB3 0.01 0.11 0.02 -0.04 2.79 2.89 1nxiA2 ASN 79 HD21 -0.01 -0.20 -0.09 -0.04 7.03 6.69 1nxiA2 ASN 79 HD22 -0.00 0.09 -0.12 -0.04 7.74 7.67 1nxiA2 LYS 80 H -0.01 -0.19 0.10 -0.55 8.42 7.77 1nxiA2 LYS 80 HA 0.00 0.17 0.40 -0.75 4.32 4.13 1nxiA2 LYS 80 HB2 0.01 0.20 0.10 -0.04 1.87 2.14 1nxiA2 LYS 80 HB3 0.01 -0.02 0.04 -0.04 1.79 1.79 1nxiA2 LYS 80 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 1nxiA2 LYS 80 HG3 0.00 -0.04 -0.46 -0.04 1.46 0.92 1nxiA2 LYS 80 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 1nxiA2 LYS 80 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1nxiA2 LYS 80 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1nxiA2 LYS 80 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1nxiA2 LEU 81 H 0.01 0.11 0.00 -0.55 8.37 7.95 1nxiA2 LEU 81 HA 0.07 0.23 0.82 -0.75 4.35 4.70 1nxiA2 LEU 81 HB2 0.10 0.17 0.03 -0.04 1.64 1.90 1nxiA2 LEU 81 HB3 0.06 0.09 -0.13 -0.04 1.64 1.61 1nxiA2 LEU 81 HG -0.02 -0.10 -0.03 -0.04 1.64 1.45 1nxiA2 LEU 81 HD13 -0.08 0.03 -0.16 -0.04 0.93 0.67 1nxiA2 LEU 81 HD23 -0.02 -0.04 -0.23 -0.04 0.89 0.55 1nxiA2 LEU 82 H 0.13 0.21 0.13 -0.55 8.37 8.30 1nxiA2 LEU 82 HA 0.11 0.18 0.60 -0.75 4.35 4.49 1nxiA2 LEU 82 HB2 0.21 -0.08 0.03 -0.04 1.64 1.75 1nxiA2 LEU 82 HB3 0.18 0.02 -0.08 -0.04 1.64 1.72 1nxiA2 LEU 82 HG 0.09 -0.02 -0.22 -0.04 1.64 1.46 1nxiA2 LEU 82 HD13 0.15 0.01 -0.08 -0.04 0.93 0.96 1nxiA2 LEU 82 HD23 0.09 0.02 -0.11 -0.04 0.89 0.85 1nxiA2 CYS 83 H 0.14 0.24 0.15 -0.55 8.50 8.48 1nxiA2 CYS 83 HA 0.23 0.20 1.10 -0.75 4.58 5.36 1nxiA2 CYS 83 HB2 0.15 0.09 -0.03 -0.04 2.97 3.14 1nxiA2 CYS 83 HB3 0.03 -0.05 -0.12 -0.04 2.97 2.79 1nxiA2 PHE 84 H -0.10 0.27 0.24 -0.55 8.34 8.20 1nxiA2 PHE 84 HA 0.10 0.32 0.71 -0.75 4.62 4.99 1nxiA2 PHE 84 HB2 0.08 0.13 0.12 -0.04 3.15 3.44 1nxiA2 PHE 84 HB3 0.07 -0.17 -0.07 -0.04 3.06 2.85 1nxiA2 PHE 84 HD2 0.08 -0.05 -0.12 -0.04 7.28 7.15 1nxiA2 PHE 84 HE2 0.02 -0.07 -0.21 -0.04 7.38 7.07 1nxiA2 PHE 84 HZ -0.04 -0.03 -0.21 -0.04 7.32 6.99 1nxiA2 ASP 85 H 0.25 0.52 0.37 -0.55 8.40 8.99 1nxiA2 ASP 85 HA 0.17 0.23 1.10 -0.75 4.63 5.37 1nxiA2 ASP 85 HB2 0.14 -0.00 0.09 -0.04 2.71 2.89 1nxiA2 ASP 85 HB3 0.18 -0.00 -0.01 -0.04 2.70 2.83 1nxiA2 ALA 86 H 0.28 0.60 0.31 -0.55 8.40 9.05 1nxiA2 ALA 86 HA 0.28 0.39 0.65 -0.75 4.34 4.90 1nxiA2 ALA 86 HB3 0.38 -0.01 -0.18 -0.04 1.41 1.55 1nxiA2 THR 87 H 0.23 0.36 0.16 -0.55 8.28 8.48 1nxiA2 THR 87 HA 0.17 0.36 1.13 -0.75 4.39 5.29 1nxiA2 THR 87 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 1nxiA2 THR 87 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 1nxiA2 MET 88 H 0.06 0.35 0.28 -0.55 8.47 8.62 1nxiA2 MET 88 HA -0.25 0.14 0.77 -0.75 4.52 4.42 1nxiA2 MET 88 HB2 -0.41 0.01 -0.31 -0.04 2.15 1.40 1nxiA2 MET 88 HB3 0.07 -0.09 0.04 -0.04 2.03 2.02 1nxiA2 MET 88 HG2 -0.64 -0.11 -0.09 -0.04 2.63 1.76 1nxiA2 MET 88 HG3 -0.38 0.13 -0.08 -0.04 2.56 2.20 1nxiA2 MET 88 HE3 -0.31 -0.06 -0.07 -0.04 2.10 1.62 1nxiA2 GLN 89 H -0.10 0.17 0.18 -0.55 8.47 8.18 1nxiA2 GLN 89 HA 0.01 0.12 0.76 -0.75 4.36 4.49 1nxiA2 GLN 89 HB2 -0.05 0.00 0.17 -0.04 2.15 2.24 1nxiA2 GLN 89 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 1nxiA2 GLN 89 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.36 1nxiA2 GLN 89 HG3 -0.02 -0.10 -0.01 -0.04 2.39 2.22 1nxiA2 GLN 89 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.80 1nxiA2 GLN 89 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 1nxiA2 SER 90 H 0.05 0.86 0.48 -0.55 8.46 9.31 1nxiA2 SER 90 HA 0.01 0.02 0.53 -0.75 4.49 4.31 1nxiA2 SER 90 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 1nxiA2 SER 90 HB3 0.02 0.04 -0.51 -0.04 3.93 3.44 1nxiA2 ALA 91 H 0.03 0.10 0.16 -0.55 8.40 8.15 1nxiA2 ALA 91 HA 0.08 0.07 0.50 -0.75 4.34 4.24 1nxiA2 ALA 91 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1nxiA2 LEU 92 H 0.04 0.16 0.13 -0.55 8.37 8.15 1nxiA2 LEU 92 HA -0.06 0.15 0.67 -0.75 4.35 4.36 1nxiA2 LEU 92 HB2 -0.36 0.05 0.02 -0.04 1.64 1.31 1nxiA2 LEU 92 HB3 -0.11 -0.02 0.21 -0.04 1.64 1.68 1nxiA2 LEU 92 HG -0.15 -0.03 -0.18 -0.04 1.64 1.24 1nxiA2 LEU 92 HD13 -0.34 -0.00 -0.07 -0.04 0.93 0.48 1nxiA2 LEU 92 HD23 -0.41 0.01 -0.05 -0.04 0.89 0.41 1nxiA2 ASP 93 H -0.01 0.35 0.01 -0.55 8.40 8.21 1nxiA2 ASP 93 HA -0.02 0.16 0.65 -0.75 4.63 4.66 1nxiA2 ASP 93 HB2 -0.01 -0.01 -0.15 -0.04 2.71 2.51 1nxiA2 ASP 93 HB3 -0.01 -0.10 -0.08 -0.04 2.70 2.47 1nxiA2 ALA 94 H -0.02 0.25 0.07 -0.55 8.40 8.15 1nxiA2 ALA 94 HA -0.05 0.06 0.30 -0.75 4.34 3.90 1nxiA2 ALA 94 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1nxiA2 LYS 95 H -0.03 0.13 -0.10 -0.55 8.42 7.87 1nxiA2 LYS 95 HA -0.04 0.06 0.30 -0.75 4.32 3.89 1nxiA2 LYS 95 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 1nxiA2 LYS 95 HB3 -0.02 0.07 -0.07 -0.04 1.79 1.73 1nxiA2 LYS 95 HG2 -0.02 0.03 0.05 -0.04 1.46 1.47 1nxiA2 LYS 95 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.43 1nxiA2 LYS 95 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1nxiA2 LYS 95 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 1nxiA2 LYS 95 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1nxiA2 LYS 95 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 1nxiA2 LEU 96 H -0.02 0.07 -0.57 -0.55 8.37 7.29 1nxiA2 LEU 96 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1nxiA2 LEU 96 HB2 -0.01 0.15 0.18 -0.04 1.64 1.91 1nxiA2 LEU 96 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 1nxiA2 LEU 96 HG -0.00 0.04 0.02 -0.04 1.64 1.66 1nxiA2 LEU 96 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1nxiA2 LEU 96 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 1nxiA2 ILE 97 H -0.04 0.41 0.12 -0.55 8.25 8.20 1nxiA2 ILE 97 HA -0.05 -0.02 0.30 -0.75 4.18 3.66 1nxiA2 ILE 97 HB -0.19 0.05 0.04 -0.04 1.89 1.74 1nxiA2 ILE 97 HG12 0.09 0.01 -0.02 -0.04 1.49 1.53 1nxiA2 ILE 97 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 1nxiA2 ILE 97 HG23 -0.84 -0.01 -0.09 -0.04 0.93 -0.06 1nxiA2 ILE 97 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 1nxiA2 ASP 98 H -0.10 0.43 -1.20 -0.55 8.40 6.98 1nxiA2 ASP 98 HA -0.17 -0.03 0.45 -0.75 4.63 4.13 1nxiA2 ASP 98 HB2 -0.08 0.10 -0.02 -0.04 2.71 2.67 1nxiA2 ASP 98 HB3 -0.07 0.01 -0.02 -0.04 2.70 2.58 1nxiA2 GLU 99 H -0.06 0.59 0.25 -0.55 8.60 8.83 1nxiA2 GLU 99 HA -0.06 0.00 0.44 -0.75 4.29 3.92 1nxiA2 GLU 99 HB2 -0.03 0.07 0.26 -0.04 2.09 2.36 1nxiA2 GLU 99 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 1nxiA2 GLU 99 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1nxiA2 GLU 99 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1nxiA2 GLN 100 H -0.03 0.46 -0.17 -0.55 8.47 8.18 1nxiA2 GLN 100 HA 0.05 0.07 0.33 -0.75 4.36 4.06 1nxiA2 GLN 100 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 1nxiA2 GLN 100 HB3 0.21 0.02 -0.07 -0.04 2.02 2.14 1nxiA2 GLN 100 HG2 0.07 -0.02 -0.06 -0.04 2.40 2.35 1nxiA2 GLN 100 HG3 0.04 -0.01 -0.20 -0.04 2.39 2.17 1nxiA2 GLN 100 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1nxiA2 GLN 100 HE22 -0.14 0.10 -0.08 -0.04 7.69 7.52 1nxiA2 VAL 101 H -0.15 0.47 -0.12 -0.55 8.24 7.89 1nxiA2 VAL 101 HA -0.46 -0.03 0.32 -0.75 4.13 3.20 1nxiA2 VAL 101 HB -0.27 0.11 0.15 -0.04 2.12 2.07 1nxiA2 VAL 101 HG13 -0.46 -0.03 -0.13 -0.04 0.97 0.31 1nxiA2 VAL 101 HG23 -0.28 -0.04 0.03 -0.04 0.95 0.63 1nxiA2 GLU 102 H -0.18 0.64 -0.26 -0.55 8.60 8.26 1nxiA2 GLU 102 HA -0.14 -0.09 0.34 -0.75 4.29 3.65 1nxiA2 GLU 102 HB2 -0.10 0.13 0.15 -0.04 2.09 2.23 1nxiA2 GLU 102 HB3 -0.10 0.12 0.12 -0.04 1.99 2.10 1nxiA2 GLU 102 HG2 -0.08 -0.10 0.10 -0.04 2.34 2.22 1nxiA2 GLU 102 HG3 -0.06 -0.03 0.00 -0.04 2.34 2.21 1nxiA2 LYS 103 H -0.17 0.51 -0.55 -0.55 8.42 7.66 1nxiA2 LYS 103 HA -0.12 -0.01 0.50 -0.75 4.32 3.93 1nxiA2 LYS 103 HB2 -0.13 0.26 0.26 -0.04 1.87 2.22 1nxiA2 LYS 103 HB3 -0.22 -0.06 0.01 -0.04 1.79 1.48 1nxiA2 LYS 103 HG2 -0.05 0.01 0.00 -0.04 1.46 1.38 1nxiA2 LYS 103 HG3 -0.08 -0.06 0.03 -0.04 1.46 1.30 1nxiA2 LYS 103 HD2 -0.07 -0.07 -0.04 -0.04 1.69 1.48 1nxiA2 LYS 103 HD3 -0.08 0.19 0.02 -0.04 1.68 1.77 1nxiA2 LYS 103 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1nxiA2 LYS 103 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.85 1nxiA2 LEU 104 H -0.35 0.53 0.07 -0.55 8.37 8.07 1nxiA2 LEU 104 HA -0.27 -0.03 0.31 -0.75 4.35 3.62 1nxiA2 LEU 104 HB2 -0.62 0.09 0.05 -0.04 1.64 1.12 1nxiA2 LEU 104 HB3 -0.36 -0.07 -0.01 -0.04 1.64 1.16 1nxiA2 LEU 104 HG -0.61 0.13 0.00 -0.04 1.64 1.13 1nxiA2 LEU 104 HD13 -0.60 -0.01 -0.13 -0.04 0.93 0.14 1nxiA2 LEU 104 HD23 -0.51 -0.01 -0.08 -0.04 0.89 0.25 1nxiA2 VAL 105 H -0.29 0.47 -0.80 -0.55 8.24 7.07 1nxiA2 VAL 105 HA -0.10 -0.02 0.48 -0.75 4.13 3.74 1nxiA2 VAL 105 HB -0.15 0.23 0.16 -0.04 2.12 2.33 1nxiA2 VAL 105 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1nxiA2 VAL 105 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.71 1nxiA2 ASN 106 H -0.11 0.55 0.08 -0.55 8.53 8.52 1nxiA2 ASN 106 HA -0.04 -0.02 0.41 -0.75 4.76 4.36 1nxiA2 ASN 106 HB2 -0.07 0.13 0.24 -0.04 2.88 3.13 1nxiA2 ASN 106 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 1nxiA2 ASN 106 HD21 -0.07 0.32 0.13 -0.04 7.03 7.37 1nxiA2 ASN 106 HD22 -0.05 -0.08 0.02 -0.04 7.74 7.59 1nxiA2 LEU 107 H -0.08 0.62 -0.19 -0.55 8.37 8.18 1nxiA2 LEU 107 HA -0.01 0.05 0.38 -0.75 4.35 4.02 1nxiA2 LEU 107 HB2 -0.05 0.05 -0.01 -0.04 1.64 1.58 1nxiA2 LEU 107 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.56 1nxiA2 LEU 107 HG 0.18 -0.05 -0.31 -0.04 1.64 1.42 1nxiA2 LEU 107 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 1nxiA2 LEU 107 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1nxiA2 ALA 108 H -0.03 0.53 -0.15 -0.55 8.40 8.21 1nxiA2 ALA 108 HA 0.09 -0.11 0.31 -0.75 4.34 3.87 1nxiA2 ALA 108 HB3 0.03 0.09 0.04 -0.04 1.41 1.53 1nxiA2 GLU 109 H 0.01 0.48 -0.23 -0.55 8.60 8.32 1nxiA2 GLU 109 HA 0.03 0.01 0.40 -0.75 4.29 3.98 1nxiA2 GLU 109 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 1nxiA2 GLU 109 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1nxiA2 GLU 109 HG2 0.02 0.22 0.13 -0.04 2.34 2.67 1nxiA2 GLU 109 HG3 0.02 -0.13 0.03 -0.04 2.34 2.21 1nxiA2 LYS 110 H -0.01 0.34 -0.41 -0.55 8.42 7.78 1nxiA2 LYS 110 HA -0.11 -0.05 0.38 -0.75 4.32 3.79 1nxiA2 LYS 110 HB2 -0.09 0.15 0.19 -0.04 1.87 2.08 1nxiA2 LYS 110 HB3 -0.14 0.02 0.14 -0.04 1.79 1.77 1nxiA2 LYS 110 HG2 -0.36 -0.00 0.06 -0.04 1.46 1.11 1nxiA2 LYS 110 HG3 -0.16 -0.05 0.05 -0.04 1.46 1.26 1nxiA2 LYS 110 HD2 -0.14 -0.03 -0.03 -0.04 1.69 1.45 1nxiA2 LYS 110 HD3 -0.39 -0.01 -0.07 -0.04 1.68 1.17 1nxiA2 LYS 110 HE2 -0.27 0.00 -0.00 -0.04 2.99 2.68 1nxiA2 LYS 110 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.77 1nxiA2 PHE 111 H 0.12 0.38 -0.39 -0.55 8.34 7.90 1nxiA2 PHE 111 HA -0.02 0.13 0.83 -0.75 4.62 4.81 1nxiA2 PHE 111 HB2 -0.02 0.03 0.15 -0.04 3.15 3.27 1nxiA2 PHE 111 HB3 -0.02 -0.12 0.01 -0.04 3.06 2.89 1nxiA2 PHE 111 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.17 1nxiA2 PHE 111 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 1nxiA2 PHE 111 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 1nxiA2 ASP 112 H 0.19 0.07 0.24 -0.55 8.40 8.36 1nxiA2 ASP 112 HA 0.07 0.10 0.31 -0.75 4.63 4.36 1nxiA2 ASP 112 HB2 0.11 -0.11 -0.45 -0.04 2.71 2.22 1nxiA2 ASP 112 HB3 0.07 -0.16 0.23 -0.04 2.70 2.80 1nxiA2 ILE 113 H 0.10 0.43 0.29 -0.55 8.25 8.51 1nxiA2 ILE 113 HA 0.07 0.15 1.01 -0.75 4.18 4.66 1nxiA2 ILE 113 HB 0.06 0.22 0.12 -0.04 1.89 2.25 1nxiA2 ILE 113 HG12 0.11 0.01 0.18 -0.04 1.49 1.75 1nxiA2 ILE 113 HG13 0.06 -0.03 -0.17 -0.04 1.21 1.02 1nxiA2 ILE 113 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 1nxiA2 ILE 113 HD13 0.16 -0.00 -0.12 -0.04 0.88 0.87 1nxiA2 ILE 114 H -0.03 0.31 0.24 -0.55 8.25 8.22 1nxiA2 ILE 114 HA 0.01 0.17 0.90 -0.75 4.18 4.51 1nxiA2 ILE 114 HB 0.04 0.04 -0.04 -0.04 1.89 1.89 1nxiA2 ILE 114 HG12 -0.04 -0.05 -0.50 -0.04 1.49 0.86 1nxiA2 ILE 114 HG13 0.00 0.00 -0.16 -0.04 1.21 1.01 1nxiA2 ILE 114 HG23 0.10 0.01 0.08 -0.04 0.93 1.08 1nxiA2 ILE 114 HD13 0.10 0.00 -0.09 -0.04 0.88 0.85 1nxiA2 TYR 115 H 0.06 0.18 0.10 -0.55 8.29 8.08 1nxiA2 TYR 115 HA -0.29 0.18 0.89 -0.75 4.56 4.59 1nxiA2 TYR 115 HB2 -0.11 0.05 -0.06 -0.04 3.06 2.90 1nxiA2 TYR 115 HB3 -0.07 -0.01 0.11 -0.04 2.98 2.96 1nxiA2 TYR 115 HD2 -0.05 0.03 -0.06 -0.04 7.15 7.04 1nxiA2 TYR 115 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 1nxiA2 ASP 116 H -0.39 0.35 0.04 -0.55 8.40 7.86 1nxiA2 ASP 116 HA -0.50 0.09 0.68 -0.75 4.63 4.15 1nxiA2 ASP 116 HB2 -0.06 0.04 -0.09 -0.04 2.71 2.56 1nxiA2 ASP 116 HB3 0.14 -0.02 -0.03 -0.04 2.70 2.75 1nxiA2 GLY 117 H -0.36 0.10 -0.07 -0.55 8.43 7.55 1nxiA2 GLY 117 HA2 0.08 0.02 0.36 -0.51 4.01 3.96 1nxiA2 GLY 117 HA3 0.22 0.14 0.62 -0.51 4.01 4.48 1nxiA2 TRP 118 H 0.11 0.19 0.18 -0.55 7.97 7.90 1nxiA2 TRP 118 HA -0.28 0.35 1.10 -0.75 4.62 5.03 1nxiA2 TRP 118 HB2 0.19 0.03 0.03 -0.04 3.23 3.45 1nxiA2 TRP 118 HB3 0.25 -0.10 -0.07 -0.04 3.23 3.27 1nxiA2 TRP 118 HD1 0.04 -0.05 0.06 -0.04 7.22 7.23 1nxiA2 TRP 118 HE1 0.04 -0.00 -0.06 -0.04 10.20 10.14 1nxiA2 TRP 118 HE3 0.00 0.05 -0.16 -0.04 7.59 7.43 1nxiA2 TRP 118 HZ2 0.01 -0.01 -0.09 -0.04 7.44 7.31 1nxiA2 TRP 118 HZ3 0.02 0.02 -0.16 -0.04 7.13 6.97 1nxiA2 TRP 118 HH2 -0.01 -0.04 -0.08 -0.04 7.19 7.01 1nxiA2 GLY 119 H -0.17 0.52 0.31 -0.55 8.43 8.54 1nxiA2 GLY 119 HA2 -1.12 0.09 0.67 -0.51 4.01 3.14 1nxiA2 GLY 119 HA3 -0.35 0.06 0.30 -0.51 4.01 3.51 1nxiA2 THR 120 H -0.37 0.18 0.18 -0.55 8.28 7.72 1nxiA2 THR 120 HA 0.05 0.21 1.07 -0.75 4.39 4.97 1nxiA2 THR 120 HB 0.05 -0.04 -0.05 -0.04 4.32 4.24 1nxiA2 THR 120 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.97 1nxiA2 TYR 121 H 0.23 0.34 0.19 -0.55 8.29 8.50 1nxiA2 TYR 121 HA 0.04 0.11 0.72 -0.75 4.56 4.68 1nxiA2 TYR 121 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 1nxiA2 TYR 121 HB3 -0.03 0.02 -0.06 -0.04 2.98 2.87 1nxiA2 TYR 121 HD2 0.02 0.04 -0.10 -0.04 7.15 7.07 1nxiA2 TYR 121 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1nxiA2 TYR 122 H 0.09 0.15 0.12 -0.55 8.29 8.11 1nxiA2 TYR 122 HA 0.19 0.02 0.42 -0.75 4.56 4.43 1nxiA2 TYR 122 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 1nxiA2 TYR 122 HB3 0.04 -0.00 -0.01 -0.04 2.98 2.97 1nxiA2 TYR 122 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.92 1nxiA2 TYR 122 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 1nxiA2 GLU 123 H 0.14 0.13 0.13 -0.55 8.60 8.46 1nxiA2 GLU 123 HA 0.01 0.09 0.50 -0.75 4.29 4.14 1nxiA2 GLU 123 HB2 0.00 -0.08 0.23 -0.04 2.09 2.20 1nxiA2 GLU 123 HB3 -0.07 0.03 0.18 -0.04 1.99 2.09 1nxiA2 GLU 123 HG2 -0.56 0.03 -0.00 -0.04 2.34 1.77 1nxiA2 GLU 123 HG3 -1.39 -0.01 0.09 -0.04 2.34 0.99 1nxiA2 GLY 124 H 0.16 0.49 -0.13 -0.55 8.43 8.41 1nxiA2 GLY 124 HA2 0.07 0.03 0.29 -0.51 4.01 3.88 1nxiA2 GLY 124 HA3 0.12 0.07 0.35 -0.51 4.01 4.04 1nxiA2 LEU 125 H 0.03 0.17 -0.00 -0.55 8.37 8.02 1nxiA2 LEU 125 HA -0.02 0.21 0.89 -0.75 4.35 4.67 1nxiA2 LEU 125 HB2 0.05 -0.01 0.21 -0.04 1.64 1.85 1nxiA2 LEU 125 HB3 0.02 0.01 0.12 -0.04 1.64 1.74 1nxiA2 LEU 125 HG 0.11 -0.18 -0.49 -0.04 1.64 1.03 1nxiA2 LEU 125 HD13 0.20 -0.01 0.03 -0.04 0.93 1.11 1nxiA2 LEU 125 HD23 -0.04 0.07 -0.01 -0.04 0.89 0.87 1nxiA2 GLU 126 H -0.01 0.19 -0.06 -0.55 8.60 8.17 1nxiA2 GLU 126 HA -0.19 0.20 0.90 -0.75 4.29 4.46 1nxiA2 GLU 126 HB2 0.02 0.01 -0.07 -0.04 2.09 2.01 1nxiA2 GLU 126 HB3 -0.15 0.06 0.05 -0.04 1.99 1.92 1nxiA2 GLU 126 HG2 -0.05 -0.13 -0.35 -0.04 2.34 1.76 1nxiA2 GLU 126 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 1nxiA2 HIS 127 H -0.80 0.13 0.10 -0.55 8.41 7.29 1nxiA2 HIS 127 HA -0.13 0.00 0.45 -0.75 4.63 4.19 1nxiA2 HIS 127 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.28 1nxiA2 HIS 127 HB3 -0.05 -0.01 0.11 -0.04 3.20 3.21 1nxiA2 HIS 127 HD2 -0.03 -0.01 0.05 -0.04 6.97 6.94 1nxiA2 HIS 127 HE1 -0.05 0.03 0.05 -0.04 7.75 7.73 1nxiA2 HIS 128 H -0.15 0.25 0.31 -0.55 8.41 8.28 1nxiA2 HIS 128 HA 0.10 0.01 0.33 -0.75 4.63 4.31 1nxiA2 HIS 128 HB2 0.07 0.17 -0.40 -0.04 3.26 3.07 1nxiA2 HIS 128 HB3 0.12 -0.29 0.10 -0.04 3.20 3.08 1nxiA2 HIS 128 HD2 0.06 0.05 -0.08 -0.04 6.97 6.95 1nxiA2 HIS 128 HE1 0.02 0.03 0.03 -0.04 7.75 7.79 1nxiA2 HIS 129 H 0.32 -0.04 0.10 -0.55 8.41 8.25 1nxiA2 HIS 129 HA 0.13 0.19 0.56 -0.75 4.63 4.75 1nxiA2 HIS 129 HB2 0.11 0.04 0.09 -0.04 3.26 3.46 1nxiA2 HIS 129 HB3 0.15 -0.28 0.21 -0.04 3.20 3.24 1nxiA2 HIS 129 HD2 0.10 0.04 -0.01 -0.04 6.97 7.05 1nxiA2 HIS 129 HE1 0.08 0.01 -0.04 -0.04 7.75 7.76 1nxiA2 HIS 130 H 0.19 -0.05 0.08 -0.55 8.41 8.08 1nxiA2 HIS 130 HA -0.07 0.12 0.30 -0.75 4.63 4.23 1nxiA2 HIS 130 HB2 -0.38 0.16 -0.39 -0.04 3.26 2.61 1nxiA2 HIS 130 HB3 -0.31 -0.03 0.10 -0.04 3.20 2.91 1nxiA2 HIS 130 HD2 -0.10 -0.03 -0.07 -0.04 6.97 6.73 1nxiA2 HIS 130 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.64 1nxiA2 HIS 131 H 0.20 -0.10 0.10 -0.55 8.41 8.07 1nxiA2 HIS 131 HA -0.01 0.21 0.63 -0.75 4.63 4.71 1nxiA2 HIS 131 HB2 0.08 0.01 -0.28 -0.04 3.26 3.04 1nxiA2 HIS 131 HB3 0.20 -0.05 0.01 -0.04 3.20 3.31 1nxiA2 HIS 131 HD2 -0.13 -0.00 0.09 -0.04 6.97 6.88 1nxiA2 HIS 131 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 1nxiA2 HIS 132 H 0.24 -0.06 0.11 -0.55 8.41 8.15 1nxiA2 HIS 132 HA -0.01 0.30 0.68 -0.75 4.63 4.84 1nxiA2 HIS 132 HB2 -0.14 -0.07 0.12 -0.04 3.26 3.13 1nxiA2 HIS 132 HB3 -0.20 0.06 0.08 -0.04 3.20 3.10 1nxiA2 HIS 132 HD2 -0.13 -0.08 -0.11 -0.04 6.97 6.61 1nxiA2 HIS 132 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.63