============================================================================= 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 -23.001 11.752 12.359 -99.200 -91.000 TYR 7 0.840 -18.217 14.598 1.082 -99.200 -91.000 TYR 39 0.840 13.115 11.846 -10.980 -99.200 -91.000 HIS 43 0.900 -0.000 8.522 -11.727 -99.200 -91.000 HIS 44 0.900 0.721 0.489 -12.124 -99.200 -91.000 PHE 46 1.000 -6.502 -1.638 -8.990 -99.200 -91.000 PHE 50 1.000 -17.514 -5.633 -20.375 -99.200 -91.000 PHE 61 1.000 -4.327 9.165 -25.072 -99.200 -91.000 PHE 65 1.000 -2.735 11.562 -15.493 -99.200 -91.000 PHE 84 1.000 -7.526 1.620 -16.110 -99.200 -91.000 PHE 111 1.000 -14.900 8.692 -15.276 -99.200 -91.000 TYR 115 0.840 -4.588 6.404 -7.307 -99.200 -91.000 TRP 118 1.040 2.091 7.005 -5.821 -99.200 -91.000 TRP6 118 1.020 4.020 8.207 -6.584 -99.200 -91.000 TYR 121 0.840 13.067 2.452 -13.682 -99.200 -91.000 TYR 122 0.840 18.037 7.281 -9.465 -99.200 -91.000 HIS 127 0.900 22.041 -0.509 -18.901 -99.200 -91.000 HIS 128 0.900 27.413 3.564 -23.960 -99.200 -91.000 HIS 129 0.900 29.593 5.942 -18.251 -99.200 -91.000 HIS 130 0.900 31.638 2.518 -13.278 -99.200 -91.000 HIS 131 0.900 35.356 -0.828 -18.265 -99.200 -91.000 HIS 132 0.900 38.519 -3.920 -13.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nxiA11 MET 1 HA 0.01 -0.04 0.18 -0.75 4.52 3.91 1nxiA11 MET 1 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 1nxiA11 MET 1 HB3 0.04 0.03 0.07 -0.04 2.03 2.12 1nxiA11 MET 1 HG2 0.00 0.02 0.02 -0.04 2.63 2.63 1nxiA11 MET 1 HG3 0.01 -0.00 0.01 -0.04 2.56 2.53 1nxiA11 MET 1 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1nxiA11 SER 2 H 0.02 0.12 0.09 -0.55 8.46 8.15 1nxiA11 SER 2 HA 0.01 -0.06 0.33 -0.75 4.49 4.02 1nxiA11 SER 2 HB2 -0.01 0.04 0.21 -0.04 3.95 4.15 1nxiA11 SER 2 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1nxiA11 HIS 3 H 0.12 0.07 -0.45 -0.55 8.41 7.62 1nxiA11 HIS 3 HA -0.02 0.11 0.31 -0.75 4.63 4.28 1nxiA11 HIS 3 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 1nxiA11 HIS 3 HB3 -0.02 -0.04 -0.11 -0.04 3.20 2.99 1nxiA11 HIS 3 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.86 1nxiA11 HIS 3 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 1nxiA11 GLN 4 H 0.03 -0.17 -0.71 -0.55 8.47 7.07 1nxiA11 GLN 4 HA -0.02 0.07 0.29 -0.75 4.36 3.94 1nxiA11 GLN 4 HB2 -0.02 -0.02 -0.04 -0.04 2.15 2.03 1nxiA11 GLN 4 HB3 -0.03 -0.11 0.10 -0.04 2.02 1.94 1nxiA11 GLN 4 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.30 1nxiA11 GLN 4 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 1nxiA11 GLN 4 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1nxiA11 GLN 4 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1nxiA11 ASP 5 H -0.06 0.03 0.07 -0.55 8.40 7.89 1nxiA11 ASP 5 HA -0.11 -0.04 0.29 -0.75 4.63 4.01 1nxiA11 ASP 5 HB2 -0.16 0.19 -0.14 -0.04 2.71 2.57 1nxiA11 ASP 5 HB3 -0.24 -0.07 0.13 -0.04 2.70 2.48 1nxiA11 ASP 6 H -0.34 0.01 0.19 -0.55 8.40 7.72 1nxiA11 ASP 6 HA -0.42 -0.10 0.42 -0.75 4.63 3.78 1nxiA11 ASP 6 HB2 -0.19 0.26 -0.38 -0.04 2.71 2.36 1nxiA11 ASP 6 HB3 -0.15 -0.07 0.14 -0.04 2.70 2.59 1nxiA11 TYR 7 H -1.61 0.01 0.03 -0.55 8.29 6.18 1nxiA11 TYR 7 HA -0.02 -0.04 0.30 -0.75 4.56 4.05 1nxiA11 TYR 7 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1nxiA11 TYR 7 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.97 1nxiA11 TYR 7 HD2 -0.01 0.02 0.03 -0.04 7.15 7.15 1nxiA11 TYR 7 HE2 -0.01 0.05 0.03 -0.04 6.85 6.88 1nxiA11 LEU 8 H 0.07 -0.05 0.21 -0.55 8.37 8.06 1nxiA11 LEU 8 HA 0.05 0.13 0.62 -0.75 4.35 4.39 1nxiA11 LEU 8 HB2 -0.01 0.38 -0.11 -0.04 1.64 1.85 1nxiA11 LEU 8 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1nxiA11 LEU 8 HG 0.01 -0.10 0.21 -0.04 1.64 1.72 1nxiA11 LEU 8 HD13 -0.02 0.03 0.07 -0.04 0.93 0.96 1nxiA11 LEU 8 HD23 0.00 -0.01 0.09 -0.04 0.89 0.93 1nxiA11 SER 9 H 0.07 -0.07 0.16 -0.55 8.46 8.07 1nxiA11 SER 9 HA 0.03 0.27 0.89 -0.75 4.49 4.93 1nxiA11 SER 9 HB2 0.04 -0.10 0.16 -0.04 3.95 4.01 1nxiA11 SER 9 HB3 0.03 0.07 0.05 -0.04 3.93 4.05 1nxiA11 VAL 10 H 0.05 0.17 0.20 -0.55 8.24 8.11 1nxiA11 VAL 10 HA 0.02 0.12 0.39 -0.75 4.13 3.91 1nxiA11 VAL 10 HB 0.02 0.08 0.14 -0.04 2.12 2.32 1nxiA11 VAL 10 HG13 0.04 -0.02 0.04 -0.04 0.97 0.99 1nxiA11 VAL 10 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.82 1nxiA11 GLU 11 H 0.03 -0.09 -0.52 -0.55 8.60 7.48 1nxiA11 GLU 11 HA -0.02 0.16 0.54 -0.75 4.29 4.20 1nxiA11 GLU 11 HB2 -0.02 0.00 -0.04 -0.04 2.09 1.99 1nxiA11 GLU 11 HB3 0.02 0.04 -0.13 -0.04 1.99 1.88 1nxiA11 GLU 11 HG2 -0.00 0.07 -0.09 -0.04 2.34 2.28 1nxiA11 GLU 11 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.28 1nxiA11 GLU 12 H 0.02 0.11 -0.32 -0.55 8.60 7.87 1nxiA11 GLU 12 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1nxiA11 GLU 12 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 1nxiA11 GLU 12 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 1nxiA11 GLU 12 HG2 0.03 -0.29 -0.28 -0.04 2.34 1.76 1nxiA11 GLU 12 HG3 0.03 0.26 0.03 -0.04 2.34 2.61 1nxiA11 LEU 13 H 0.03 0.47 -0.09 -0.55 8.37 8.25 1nxiA11 LEU 13 HA 0.06 0.02 0.39 -0.75 4.35 4.07 1nxiA11 LEU 13 HB2 0.06 0.07 -0.02 -0.04 1.64 1.71 1nxiA11 LEU 13 HB3 0.11 0.01 0.08 -0.04 1.64 1.79 1nxiA11 LEU 13 HG 0.05 0.16 0.04 -0.04 1.64 1.85 1nxiA11 LEU 13 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 1nxiA11 LEU 13 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.84 1nxiA11 ILE 14 H 0.01 0.17 -0.73 -0.55 8.25 7.15 1nxiA11 ILE 14 HA -0.02 0.03 0.43 -0.75 4.18 3.87 1nxiA11 ILE 14 HB -0.02 0.11 0.18 -0.04 1.89 2.12 1nxiA11 ILE 14 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.36 1nxiA11 ILE 14 HG13 -0.05 0.00 0.01 -0.04 1.21 1.14 1nxiA11 ILE 14 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1nxiA11 ILE 14 HD13 -0.06 0.02 0.00 -0.04 0.88 0.80 1nxiA11 GLU 15 H 0.01 0.44 -0.08 -0.55 8.60 8.42 1nxiA11 GLU 15 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1nxiA11 GLU 15 HB2 0.01 0.09 0.18 -0.04 2.09 2.33 1nxiA11 GLU 15 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 1nxiA11 GLU 15 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 1nxiA11 GLU 15 HG3 0.01 -0.04 0.03 -0.04 2.34 2.31 1nxiA11 ILE 16 H 0.03 0.47 -0.07 -0.55 8.25 8.13 1nxiA11 ILE 16 HA 0.04 0.03 0.38 -0.75 4.18 3.88 1nxiA11 ILE 16 HB 0.06 -0.03 0.13 -0.04 1.89 2.00 1nxiA11 ILE 16 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 1nxiA11 ILE 16 HG13 0.03 0.16 0.15 -0.04 1.21 1.50 1nxiA11 ILE 16 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1nxiA11 ILE 16 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 1nxiA11 GLN 17 H 0.07 0.42 -0.09 -0.55 8.47 8.32 1nxiA11 GLN 17 HA 0.15 -0.06 0.33 -0.75 4.36 4.03 1nxiA11 GLN 17 HB2 0.12 0.12 0.18 -0.04 2.15 2.54 1nxiA11 GLN 17 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1nxiA11 GLN 17 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 1nxiA11 GLN 17 HG3 0.03 -0.07 -0.13 -0.04 2.39 2.18 1nxiA11 GLN 17 HE21 0.45 0.01 -0.05 -0.04 6.97 7.34 1nxiA11 GLN 17 HE22 0.56 -0.10 0.00 -0.04 7.69 8.11 1nxiA11 LYS 18 H 0.02 0.48 -0.55 -0.55 8.42 7.82 1nxiA11 LYS 18 HA -0.00 -0.10 0.39 -0.75 4.32 3.85 1nxiA11 LYS 18 HB2 0.00 0.31 0.24 -0.04 1.87 2.38 1nxiA11 LYS 18 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1nxiA11 LYS 18 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1nxiA11 LYS 18 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.32 1nxiA11 LYS 18 HD2 -0.06 -0.11 0.00 -0.04 1.69 1.48 1nxiA11 LYS 18 HD3 -0.03 0.40 0.09 -0.04 1.68 2.10 1nxiA11 LYS 18 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 1nxiA11 LYS 18 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1nxiA11 GLU 19 H 0.04 0.50 0.07 -0.55 8.60 8.66 1nxiA11 GLU 19 HA 0.04 -0.06 0.36 -0.75 4.29 3.87 1nxiA11 GLU 19 HB2 0.05 0.08 0.16 -0.04 2.09 2.33 1nxiA11 GLU 19 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 1nxiA11 GLU 19 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 1nxiA11 GLU 19 HG3 0.03 0.19 0.11 -0.04 2.34 2.63 1nxiA11 GLU 20 H 0.10 0.53 -0.36 -0.55 8.60 8.32 1nxiA11 GLU 20 HA 0.10 -0.01 0.38 -0.75 4.29 4.01 1nxiA11 GLU 20 HB2 0.20 0.15 0.17 -0.04 2.09 2.56 1nxiA11 GLU 20 HB3 0.29 -0.05 -0.00 -0.04 1.99 2.19 1nxiA11 GLU 20 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.33 1nxiA11 GLU 20 HG3 0.12 -0.03 -0.03 -0.04 2.34 2.36 1nxiA11 THR 21 H 0.18 0.73 0.06 -0.55 8.28 8.70 1nxiA11 THR 21 HA 0.48 -0.05 0.42 -0.75 4.39 4.49 1nxiA11 THR 21 HB 0.03 -0.03 0.16 -0.04 4.32 4.45 1nxiA11 THR 21 HG23 -0.08 -0.04 -0.04 -0.04 1.22 1.02 1nxiA11 ARG 22 H 0.07 0.61 0.03 -0.55 8.46 8.62 1nxiA11 ARG 22 HA 0.05 -0.11 0.31 -0.75 4.34 3.83 1nxiA11 ARG 22 HB2 0.04 0.15 0.07 -0.04 1.90 2.12 1nxiA11 ARG 22 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 1nxiA11 ARG 22 HG2 0.02 -0.13 0.04 -0.04 1.67 1.56 1nxiA11 ARG 22 HG3 0.02 0.14 -0.07 -0.04 1.67 1.72 1nxiA11 ARG 22 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1nxiA11 ARG 22 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 1nxiA11 ASP 23 H 0.08 0.50 -0.57 -0.55 8.40 7.86 1nxiA11 ASP 23 HA 0.04 -0.03 0.44 -0.75 4.63 4.32 1nxiA11 ASP 23 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1nxiA11 ASP 23 HB3 0.07 0.17 0.24 -0.04 2.70 3.14 1nxiA11 ILE 24 H 0.12 0.58 0.11 -0.55 8.25 8.51 1nxiA11 ILE 24 HA 0.04 0.02 0.51 -0.75 4.18 4.00 1nxiA11 ILE 24 HB 0.23 -0.01 0.23 -0.04 1.89 2.30 1nxiA11 ILE 24 HG12 -0.03 -0.03 0.06 -0.04 1.49 1.46 1nxiA11 ILE 24 HG13 0.09 0.15 0.16 -0.04 1.21 1.56 1nxiA11 ILE 24 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1nxiA11 ILE 24 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1nxiA11 ILE 25 H 0.13 0.51 0.03 -0.55 8.25 8.38 1nxiA11 ILE 25 HA 0.05 -0.05 0.30 -0.75 4.18 3.72 1nxiA11 ILE 25 HB 0.04 0.14 -0.01 -0.04 1.89 2.01 1nxiA11 ILE 25 HG12 0.12 0.31 -0.16 -0.04 1.49 1.71 1nxiA11 ILE 25 HG13 0.04 -0.15 -0.06 -0.04 1.21 1.00 1nxiA11 ILE 25 HG23 -0.00 -0.05 0.01 -0.04 0.93 0.85 1nxiA11 ILE 25 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 1nxiA11 GLN 26 H 0.04 0.36 -0.91 -0.55 8.47 7.42 1nxiA11 GLN 26 HA 0.02 -0.00 0.59 -0.75 4.36 4.21 1nxiA11 GLN 26 HB2 0.03 0.26 0.27 -0.04 2.15 2.66 1nxiA11 GLN 26 HB3 0.02 -0.07 0.05 -0.04 2.02 1.97 1nxiA11 GLN 26 HG2 0.02 -0.00 0.03 -0.04 2.40 2.41 1nxiA11 GLN 26 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 1nxiA11 GLN 26 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1nxiA11 GLN 26 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1nxiA11 ALA 27 H 0.02 0.58 0.24 -0.55 8.40 8.69 1nxiA11 ALA 27 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1nxiA11 ALA 27 HB3 -0.00 0.00 0.16 -0.04 1.41 1.52 1nxiA11 LEU 28 H 0.03 0.69 -0.28 -0.55 8.37 8.27 1nxiA11 LEU 28 HA 0.06 0.04 0.43 -0.75 4.35 4.12 1nxiA11 LEU 28 HB2 0.05 0.07 -0.01 -0.04 1.64 1.71 1nxiA11 LEU 28 HB3 0.07 -0.04 -0.08 -0.04 1.64 1.55 1nxiA11 LEU 28 HG 0.08 0.02 -0.07 -0.04 1.64 1.63 1nxiA11 LEU 28 HD13 0.15 -0.02 -0.13 -0.04 0.93 0.88 1nxiA11 LEU 28 HD23 0.31 -0.01 0.01 -0.04 0.89 1.16 1nxiA11 LEU 29 H 0.02 0.42 -0.17 -0.55 8.37 8.09 1nxiA11 LEU 29 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1nxiA11 LEU 29 HB2 0.01 0.20 0.31 -0.04 1.64 2.13 1nxiA11 LEU 29 HB3 0.01 0.00 0.02 -0.04 1.64 1.64 1nxiA11 LEU 29 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 1nxiA11 LEU 29 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1nxiA11 LEU 29 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1nxiA11 GLU 30 H 0.02 0.67 0.06 -0.55 8.60 8.80 1nxiA11 GLU 30 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 1nxiA11 GLU 30 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 1nxiA11 GLU 30 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1nxiA11 GLU 30 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1nxiA11 GLU 30 HG3 0.01 0.00 0.10 -0.04 2.34 2.41 1nxiA11 ASP 31 H 0.01 0.38 -0.43 -0.55 8.40 7.81 1nxiA11 ASP 31 HA -0.02 -0.04 0.37 -0.75 4.63 4.19 1nxiA11 ASP 31 HB2 -0.00 0.16 0.20 -0.04 2.71 3.02 1nxiA11 ASP 31 HB3 -0.06 -0.08 -0.02 -0.04 2.70 2.51 1nxiA11 GLY 32 H 0.05 0.34 -0.33 -0.55 8.43 7.94 1nxiA11 GLY 32 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 1nxiA11 GLY 32 HA3 0.05 0.10 0.91 -0.51 4.01 4.57 1nxiA11 SER 33 H 0.12 0.23 0.18 -0.55 8.46 8.44 1nxiA11 SER 33 HA 0.32 0.03 0.33 -0.75 4.49 4.41 1nxiA11 SER 33 HB2 0.40 -0.12 0.07 -0.04 3.95 4.27 1nxiA11 SER 33 HB3 0.33 0.09 0.13 -0.04 3.93 4.44 1nxiA11 ASP 34 H 0.19 0.10 0.06 -0.55 8.40 8.20 1nxiA11 ASP 34 HA 0.09 0.26 0.93 -0.75 4.63 5.15 1nxiA11 ASP 34 HB2 0.08 0.01 0.13 -0.04 2.71 2.89 1nxiA11 ASP 34 HB3 0.06 -0.10 0.21 -0.04 2.70 2.83 1nxiA11 PRO 35 HA 0.21 0.03 0.27 -0.51 4.44 4.44 1nxiA11 PRO 35 HB2 0.01 0.07 -0.09 -0.04 2.28 2.23 1nxiA11 PRO 35 HB3 -0.06 -0.01 0.02 -0.04 2.02 1.94 1nxiA11 PRO 35 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 1nxiA11 PRO 35 HG3 -0.08 -0.02 -0.06 -0.04 2.03 1.83 1nxiA11 PRO 35 HD2 0.05 0.17 0.05 -0.04 3.68 3.92 1nxiA11 PRO 35 HD3 0.09 0.15 -0.61 -0.04 3.65 3.24 1nxiA11 ASP 36 H 0.06 0.07 -0.57 -0.55 8.40 7.42 1nxiA11 ASP 36 HA 0.03 0.03 0.28 -0.75 4.63 4.22 1nxiA11 ASP 36 HB2 0.03 0.01 0.08 -0.04 2.71 2.78 1nxiA11 ASP 36 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1nxiA11 ALA 37 H 0.08 0.21 -0.85 -0.55 8.40 7.29 1nxiA11 ALA 37 HA 0.03 0.10 0.68 -0.75 4.34 4.40 1nxiA11 ALA 37 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1nxiA11 LEU 38 H 0.03 0.17 0.20 -0.55 8.37 8.22 1nxiA11 LEU 38 HA 0.10 0.17 0.63 -0.75 4.35 4.49 1nxiA11 LEU 38 HB2 0.01 0.04 -0.32 -0.04 1.64 1.33 1nxiA11 LEU 38 HB3 -0.01 -0.06 -0.08 -0.04 1.64 1.44 1nxiA11 LEU 38 HG 0.05 -0.05 0.15 -0.04 1.64 1.76 1nxiA11 LEU 38 HD13 0.02 0.06 0.00 -0.04 0.93 0.98 1nxiA11 LEU 38 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 1nxiA11 TYR 39 H 0.15 0.58 0.36 -0.55 8.29 8.84 1nxiA11 TYR 39 HA 0.03 0.15 0.92 -0.75 4.56 4.89 1nxiA11 TYR 39 HB2 0.04 -0.19 0.09 -0.04 3.06 2.96 1nxiA11 TYR 39 HB3 0.07 0.00 -0.08 -0.04 2.98 2.93 1nxiA11 TYR 39 HD2 0.06 -0.01 -0.17 -0.04 7.15 6.99 1nxiA11 TYR 39 HE2 0.06 -0.03 -0.10 -0.04 6.85 6.73 1nxiA11 GLU 40 H 0.02 0.22 0.23 -0.55 8.60 8.53 1nxiA11 GLU 40 HA 0.09 0.20 1.01 -0.75 4.29 4.85 1nxiA11 GLU 40 HB2 0.05 0.04 0.00 -0.04 2.09 2.14 1nxiA11 GLU 40 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 1nxiA11 GLU 40 HG2 0.03 -0.02 0.27 -0.04 2.34 2.58 1nxiA11 GLU 40 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.32 1nxiA11 ILE 41 H 0.12 0.40 0.28 -0.55 8.25 8.50 1nxiA11 ILE 41 HA 0.19 0.16 1.07 -0.75 4.18 4.85 1nxiA11 ILE 41 HB 0.21 0.04 0.05 -0.04 1.89 2.14 1nxiA11 ILE 41 HG12 0.23 -0.05 -0.14 -0.04 1.49 1.48 1nxiA11 ILE 41 HG13 0.32 0.03 -0.24 -0.04 1.21 1.27 1nxiA11 ILE 41 HG23 0.16 -0.02 -0.01 -0.04 0.93 1.01 1nxiA11 ILE 41 HD13 0.18 0.07 -0.34 -0.04 0.88 0.74 1nxiA11 GLU 42 H 0.06 0.64 0.41 -0.55 8.60 9.16 1nxiA11 GLU 42 HA 0.04 0.32 1.12 -0.75 4.29 5.02 1nxiA11 GLU 42 HB2 0.12 -0.05 -0.04 -0.04 2.09 2.08 1nxiA11 GLU 42 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 1nxiA11 GLU 42 HG2 0.09 -0.03 -0.61 -0.04 2.34 1.74 1nxiA11 GLU 42 HG3 0.09 0.17 -0.08 -0.04 2.34 2.48 1nxiA11 HIS 43 H 0.15 0.60 0.32 -0.55 8.41 8.93 1nxiA11 HIS 43 HA 0.34 0.14 1.12 -0.75 4.63 5.48 1nxiA11 HIS 43 HB2 0.10 -0.02 0.01 -0.04 3.26 3.31 1nxiA11 HIS 43 HB3 0.30 0.01 -0.02 -0.04 3.20 3.45 1nxiA11 HIS 43 HD2 0.40 0.04 -0.27 -0.04 6.97 7.09 1nxiA11 HIS 43 HE1 0.08 -0.02 -0.14 -0.04 7.75 7.62 1nxiA11 HIS 44 H 0.31 0.57 0.31 -0.55 8.41 9.06 1nxiA11 HIS 44 HA -0.05 0.18 1.02 -0.75 4.63 5.03 1nxiA11 HIS 44 HB2 0.05 0.04 0.17 -0.04 3.26 3.48 1nxiA11 HIS 44 HB3 0.07 -0.01 -0.04 -0.04 3.20 3.18 1nxiA11 HIS 44 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.83 1nxiA11 HIS 44 HE1 0.00 -0.02 -0.18 -0.04 7.75 7.51 1nxiA11 LEU 45 H -0.45 0.72 0.27 -0.55 8.37 8.37 1nxiA11 LEU 45 HA -0.58 0.11 0.84 -0.75 4.35 3.96 1nxiA11 LEU 45 HB2 -0.94 0.02 -0.04 -0.04 1.64 0.64 1nxiA11 LEU 45 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.22 1nxiA11 LEU 45 HG -0.09 0.11 -0.08 -0.04 1.64 1.54 1nxiA11 LEU 45 HD13 0.01 -0.04 -0.46 -0.04 0.93 0.40 1nxiA11 LEU 45 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1nxiA11 PHE 46 H -1.41 0.27 0.19 -0.55 8.34 6.84 1nxiA11 PHE 46 HA 0.01 0.19 1.10 -0.75 4.62 5.17 1nxiA11 PHE 46 HB2 0.03 -0.01 -0.04 -0.04 3.15 3.09 1nxiA11 PHE 46 HB3 0.01 0.03 0.02 -0.04 3.06 3.07 1nxiA11 PHE 46 HD2 -0.06 -0.05 -0.23 -0.04 7.28 6.89 1nxiA11 PHE 46 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.14 1nxiA11 PHE 46 HZ -0.09 0.15 -0.00 -0.04 7.32 7.34 1nxiA11 ALA 47 H 0.31 0.49 0.30 -0.55 8.40 8.96 1nxiA11 ALA 47 HA 0.13 0.18 0.87 -0.75 4.34 4.77 1nxiA11 ALA 47 HB3 0.17 0.01 -0.15 -0.04 1.41 1.40 1nxiA11 GLU 48 H 0.06 0.18 0.19 -0.55 8.60 8.48 1nxiA11 GLU 48 HA 0.08 0.19 0.90 -0.75 4.29 4.70 1nxiA11 GLU 48 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1nxiA11 GLU 48 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1nxiA11 GLU 48 HG2 0.08 0.03 -0.10 -0.04 2.34 2.31 1nxiA11 GLU 48 HG3 0.07 0.02 -0.05 -0.04 2.34 2.34 1nxiA11 ASP 49 H -0.03 0.03 0.07 -0.55 8.40 7.93 1nxiA11 ASP 49 HA -0.33 0.26 0.98 -0.75 4.63 4.78 1nxiA11 ASP 49 HB2 -0.19 -0.16 0.19 -0.04 2.71 2.50 1nxiA11 ASP 49 HB3 -0.43 0.04 0.11 -0.04 2.70 2.37 1nxiA11 PHE 50 H -0.41 0.29 0.09 -0.55 8.34 7.75 1nxiA11 PHE 50 HA 0.02 0.06 0.27 -0.75 4.62 4.22 1nxiA11 PHE 50 HB2 0.00 0.06 -0.02 -0.04 3.15 3.16 1nxiA11 PHE 50 HB3 0.02 0.06 0.10 -0.04 3.06 3.19 1nxiA11 PHE 50 HD2 0.01 0.06 0.00 -0.04 7.28 7.32 1nxiA11 PHE 50 HE2 0.01 0.06 0.04 -0.04 7.38 7.46 1nxiA11 PHE 50 HZ 0.01 0.06 0.04 -0.04 7.32 7.38 1nxiA11 ASP 51 H -0.77 0.04 -0.44 -0.55 8.40 6.68 1nxiA11 ASP 51 HA 0.07 0.12 0.41 -0.75 4.63 4.47 1nxiA11 ASP 51 HB2 -0.12 -0.07 0.12 -0.04 2.71 2.60 1nxiA11 ASP 51 HB3 0.00 0.09 0.05 -0.04 2.70 2.80 1nxiA11 LYS 52 H -0.13 0.09 0.01 -0.55 8.42 7.84 1nxiA11 LYS 52 HA 0.03 0.04 0.33 -0.75 4.32 3.97 1nxiA11 LYS 52 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1nxiA11 LYS 52 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1nxiA11 LYS 52 HG2 0.07 0.05 -0.14 -0.04 1.46 1.40 1nxiA11 LYS 52 HG3 0.14 -0.08 0.01 -0.04 1.46 1.49 1nxiA11 LYS 52 HD2 0.03 0.14 -0.09 -0.04 1.69 1.73 1nxiA11 LYS 52 HD3 0.00 -0.07 0.04 -0.04 1.68 1.62 1nxiA11 LYS 52 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1nxiA11 LYS 52 HE3 -0.02 0.13 0.03 -0.04 2.99 3.09 1nxiA11 LEU 53 H -0.05 0.37 -0.93 -0.55 8.37 7.22 1nxiA11 LEU 53 HA -0.20 -0.01 0.33 -0.75 4.35 3.71 1nxiA11 LEU 53 HB2 0.01 -0.06 -0.08 -0.04 1.64 1.47 1nxiA11 LEU 53 HB3 -0.05 0.21 0.06 -0.04 1.64 1.82 1nxiA11 LEU 53 HG -0.40 -0.01 -0.06 -0.04 1.64 1.13 1nxiA11 LEU 53 HD13 0.22 -0.03 -0.12 -0.04 0.93 0.96 1nxiA11 LEU 53 HD23 -0.48 0.01 -0.23 -0.04 0.89 0.15 1nxiA11 GLU 54 H -0.04 0.65 0.15 -0.55 8.60 8.81 1nxiA11 GLU 54 HA -0.11 0.02 0.45 -0.75 4.29 3.90 1nxiA11 GLU 54 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 1nxiA11 GLU 54 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1nxiA11 GLU 54 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 1nxiA11 GLU 54 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 1nxiA11 LYS 55 H -0.00 0.35 -0.43 -0.55 8.42 7.79 1nxiA11 LYS 55 HA 0.08 0.10 0.53 -0.75 4.32 4.27 1nxiA11 LYS 55 HB2 0.07 -0.03 0.01 -0.04 1.87 1.88 1nxiA11 LYS 55 HB3 0.30 0.01 0.10 -0.04 1.79 2.15 1nxiA11 LYS 55 HG2 0.22 0.02 -0.07 -0.04 1.46 1.58 1nxiA11 LYS 55 HG3 0.08 0.00 -0.01 -0.04 1.46 1.48 1nxiA11 LYS 55 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1nxiA11 LYS 55 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.59 1nxiA11 LYS 55 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1nxiA11 LYS 55 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 1nxiA11 ALA 56 H 0.10 0.56 0.11 -0.55 8.40 8.62 1nxiA11 ALA 56 HA -0.95 0.03 0.32 -0.75 4.34 2.98 1nxiA11 ALA 56 HB3 -0.26 0.01 0.04 -0.04 1.41 1.16 1nxiA11 ALA 57 H -0.22 0.32 -0.67 -0.55 8.40 7.28 1nxiA11 ALA 57 HA -0.14 0.01 0.45 -0.75 4.34 3.91 1nxiA11 ALA 57 HB3 -0.35 0.01 0.04 -0.04 1.41 1.07 1nxiA11 VAL 58 H -0.05 0.43 -0.16 -0.55 8.24 7.91 1nxiA11 VAL 58 HA 0.08 -0.00 0.39 -0.75 4.13 3.84 1nxiA11 VAL 58 HB 0.05 0.12 0.23 -0.04 2.12 2.48 1nxiA11 VAL 58 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.93 1nxiA11 VAL 58 HG23 0.01 -0.04 0.10 -0.04 0.95 0.98 1nxiA11 GLU 59 H -0.01 0.37 -0.56 -0.55 8.60 7.86 1nxiA11 GLU 59 HA 0.07 0.06 0.45 -0.75 4.29 4.12 1nxiA11 GLU 59 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 1nxiA11 GLU 59 HB3 -0.17 0.02 0.03 -0.04 1.99 1.83 1nxiA11 GLU 59 HG2 0.15 -0.01 -0.06 -0.04 2.34 2.37 1nxiA11 GLU 59 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.30 1nxiA11 ALA 60 H -0.06 0.47 -0.02 -0.55 8.40 8.24 1nxiA11 ALA 60 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 1nxiA11 ALA 60 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1nxiA11 PHE 61 H 0.22 0.54 -0.27 -0.55 8.34 8.28 1nxiA11 PHE 61 HA 0.11 0.32 0.47 -0.75 4.62 4.77 1nxiA11 PHE 61 HB2 0.04 -0.01 0.12 -0.04 3.15 3.26 1nxiA11 PHE 61 HB3 0.03 0.08 0.07 -0.04 3.06 3.20 1nxiA11 PHE 61 HD2 0.05 0.04 0.08 -0.04 7.28 7.41 1nxiA11 PHE 61 HE2 0.03 -0.03 0.01 -0.04 7.38 7.34 1nxiA11 PHE 61 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.27 1nxiA11 LYS 62 H 0.14 0.39 -0.29 -0.55 8.42 8.10 1nxiA11 LYS 62 HA -0.08 -0.00 0.40 -0.75 4.32 3.88 1nxiA11 LYS 62 HB2 0.06 0.16 0.26 -0.04 1.87 2.31 1nxiA11 LYS 62 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1nxiA11 LYS 62 HG2 0.09 -0.01 0.07 -0.04 1.46 1.56 1nxiA11 LYS 62 HG3 0.06 -0.05 0.04 -0.04 1.46 1.48 1nxiA11 LYS 62 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1nxiA11 LYS 62 HD3 -0.01 0.02 0.09 -0.04 1.68 1.74 1nxiA11 LYS 62 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 1nxiA11 LYS 62 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1nxiA11 MET 63 H 0.07 0.34 -0.45 -0.55 8.47 7.88 1nxiA11 MET 63 HA 0.00 0.04 0.53 -0.75 4.52 4.34 1nxiA11 MET 63 HB2 0.25 0.11 0.19 -0.04 2.15 2.67 1nxiA11 MET 63 HB3 0.19 -0.09 -0.01 -0.04 2.03 2.09 1nxiA11 MET 63 HG2 0.06 -0.03 0.03 -0.04 2.63 2.65 1nxiA11 MET 63 HG3 0.06 0.03 -0.05 -0.04 2.56 2.55 1nxiA11 MET 63 HE3 -0.00 0.05 -0.23 -0.04 2.10 1.88 1nxiA11 GLY 64 H -0.03 0.37 -0.14 -0.55 8.43 8.08 1nxiA11 GLY 64 HA2 -0.22 0.03 0.27 -0.51 4.01 3.59 1nxiA11 GLY 64 HA3 -0.20 0.10 0.79 -0.51 4.01 4.19 1nxiA11 PHE 65 H 0.16 0.21 0.08 -0.55 8.34 8.24 1nxiA11 PHE 65 HA 0.07 0.09 0.41 -0.75 4.62 4.44 1nxiA11 PHE 65 HB2 0.07 0.02 -0.12 -0.04 3.15 3.08 1nxiA11 PHE 65 HB3 0.12 -0.08 -0.15 -0.04 3.06 2.91 1nxiA11 PHE 65 HD2 0.06 0.06 -0.07 -0.04 7.28 7.30 1nxiA11 PHE 65 HE2 -0.21 -0.02 -0.10 -0.04 7.38 7.01 1nxiA11 PHE 65 HZ -0.17 -0.04 0.01 -0.04 7.32 7.08 1nxiA11 GLU 66 H 0.21 0.76 0.40 -0.55 8.60 9.43 1nxiA11 GLU 66 HA 0.38 0.16 0.66 -0.75 4.29 4.74 1nxiA11 GLU 66 HB2 0.13 0.10 0.28 -0.04 2.09 2.57 1nxiA11 GLU 66 HB3 0.14 -0.04 0.21 -0.04 1.99 2.26 1nxiA11 GLU 66 HG2 0.10 -0.07 0.04 -0.04 2.34 2.38 1nxiA11 GLU 66 HG3 0.22 0.03 0.06 -0.04 2.34 2.61 1nxiA11 VAL 67 H 0.41 0.37 0.05 -0.55 8.24 8.53 1nxiA11 VAL 67 HA 0.20 0.11 0.53 -0.75 4.13 4.21 1nxiA11 VAL 67 HB 0.17 -0.01 0.06 -0.04 2.12 2.30 1nxiA11 VAL 67 HG13 -0.12 -0.01 0.02 -0.04 0.97 0.82 1nxiA11 VAL 67 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 1nxiA11 LEU 68 H 0.12 1.36 0.56 -0.55 8.37 9.87 1nxiA11 LEU 68 HA 0.04 0.10 0.96 -0.75 4.35 4.69 1nxiA11 LEU 68 HB2 0.05 0.01 -0.05 -0.04 1.64 1.61 1nxiA11 LEU 68 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1nxiA11 LEU 68 HG 0.03 0.03 0.04 -0.04 1.64 1.70 1nxiA11 LEU 68 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1nxiA11 LEU 68 HD23 0.03 -0.06 0.02 -0.04 0.89 0.84 1nxiA11 GLU 69 H 0.02 0.09 0.14 -0.55 8.60 8.31 1nxiA11 GLU 69 HA 0.04 -0.03 0.32 -0.75 4.29 3.87 1nxiA11 GLU 69 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 1nxiA11 GLU 69 HB3 0.03 0.14 0.06 -0.04 1.99 2.18 1nxiA11 GLU 69 HG2 0.00 0.01 0.06 -0.04 2.34 2.38 1nxiA11 GLU 69 HG3 0.01 -0.04 0.10 -0.04 2.34 2.36 1nxiA11 ALA 70 H 0.08 -0.00 0.15 -0.55 8.40 8.08 1nxiA11 ALA 70 HA 0.11 0.43 0.94 -0.75 4.34 5.07 1nxiA11 ALA 70 HB3 0.18 -0.12 -0.24 -0.04 1.41 1.20 1nxiA11 GLU 71 H 0.08 0.24 0.12 -0.55 8.60 8.50 1nxiA11 GLU 71 HA 0.04 0.09 0.73 -0.75 4.29 4.40 1nxiA11 GLU 71 HB2 0.04 0.06 -0.23 -0.04 2.09 1.92 1nxiA11 GLU 71 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 1nxiA11 GLU 71 HG2 0.02 0.09 -0.17 -0.04 2.34 2.24 1nxiA11 GLU 71 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1nxiA11 GLU 72 H 0.04 0.10 0.06 -0.55 8.60 8.25 1nxiA11 GLU 72 HA 0.04 0.12 0.43 -0.75 4.29 4.12 1nxiA11 GLU 72 HB2 0.02 -0.01 0.16 -0.04 2.09 2.21 1nxiA11 GLU 72 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1nxiA11 GLU 72 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.27 1nxiA11 GLU 72 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1nxiA11 THR 73 H 0.01 0.21 0.35 -0.55 8.28 8.30 1nxiA11 THR 73 HA -0.01 0.21 0.96 -0.75 4.39 4.79 1nxiA11 THR 73 HB -0.02 0.15 0.09 -0.04 4.32 4.51 1nxiA11 THR 73 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.97 1nxiA11 GLU 74 H -0.05 0.23 0.21 -0.55 8.60 8.44 1nxiA11 GLU 74 HA -0.03 0.30 0.95 -0.75 4.29 4.76 1nxiA11 GLU 74 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1nxiA11 GLU 74 HB3 -0.03 -0.17 0.01 -0.04 1.99 1.76 1nxiA11 GLU 74 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1nxiA11 GLU 74 HG3 -0.01 0.03 -0.32 -0.04 2.34 1.99 1nxiA11 ASP 75 H -0.03 -0.03 0.03 -0.55 8.40 7.81 1nxiA11 ASP 75 HA -0.12 0.17 0.31 -0.75 4.63 4.23 1nxiA11 ASP 75 HB2 -0.02 0.05 0.09 -0.04 2.71 2.78 1nxiA11 ASP 75 HB3 -0.03 -0.28 0.21 -0.04 2.70 2.57 1nxiA11 GLU 76 H -0.04 0.06 0.14 -0.55 8.60 8.22 1nxiA11 GLU 76 HA -0.05 0.31 0.83 -0.75 4.29 4.62 1nxiA11 GLU 76 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.04 1nxiA11 GLU 76 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 1nxiA11 GLU 76 HG2 -0.06 0.02 -0.12 -0.04 2.34 2.13 1nxiA11 GLU 76 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 1nxiA11 ASP 77 H -0.02 -0.17 0.04 -0.55 8.40 7.70 1nxiA11 ASP 77 HA -0.01 0.27 0.82 -0.75 4.63 4.95 1nxiA11 ASP 77 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.63 1nxiA11 ASP 77 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.59 1nxiA11 GLY 78 H -0.02 -0.24 -0.20 -0.55 8.43 7.43 1nxiA11 GLY 78 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 1nxiA11 GLY 78 HA3 -0.01 0.29 0.88 -0.51 4.01 4.66 1nxiA11 ASN 79 H -0.01 -0.03 0.19 -0.55 8.53 8.13 1nxiA11 ASN 79 HA 0.00 0.26 0.71 -0.75 4.76 4.98 1nxiA11 ASN 79 HB2 -0.00 -0.22 -0.02 -0.04 2.88 2.60 1nxiA11 ASN 79 HB3 0.01 -0.07 0.16 -0.04 2.79 2.85 1nxiA11 ASN 79 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1nxiA11 ASN 79 HD22 0.02 -0.01 0.07 -0.04 7.74 7.77 1nxiA11 LYS 80 H 0.02 0.18 0.13 -0.55 8.42 8.20 1nxiA11 LYS 80 HA 0.01 0.48 1.02 -0.75 4.32 5.08 1nxiA11 LYS 80 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 1nxiA11 LYS 80 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1nxiA11 LYS 80 HG2 0.01 0.26 -0.17 -0.04 1.46 1.52 1nxiA11 LYS 80 HG3 0.01 -0.07 -0.26 -0.04 1.46 1.10 1nxiA11 LYS 80 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1nxiA11 LYS 80 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1nxiA11 LYS 80 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1nxiA11 LYS 80 HE3 0.01 0.09 -0.02 -0.04 2.99 3.03 1nxiA11 LEU 81 H 0.02 0.42 0.17 -0.55 8.37 8.43 1nxiA11 LEU 81 HA 0.07 0.19 0.86 -0.75 4.35 4.72 1nxiA11 LEU 81 HB2 0.10 0.11 0.01 -0.04 1.64 1.81 1nxiA11 LEU 81 HB3 0.06 0.02 -0.10 -0.04 1.64 1.57 1nxiA11 LEU 81 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 1nxiA11 LEU 81 HD13 -0.07 0.02 -0.22 -0.04 0.93 0.62 1nxiA11 LEU 81 HD23 -0.02 -0.04 -0.32 -0.04 0.89 0.47 1nxiA11 LEU 82 H 0.13 0.25 0.16 -0.55 8.37 8.36 1nxiA11 LEU 82 HA 0.11 0.07 0.62 -0.75 4.35 4.40 1nxiA11 LEU 82 HB2 0.17 -0.00 0.09 -0.04 1.64 1.87 1nxiA11 LEU 82 HB3 0.18 0.03 -0.06 -0.04 1.64 1.74 1nxiA11 LEU 82 HG 0.10 0.02 -0.08 -0.04 1.64 1.64 1nxiA11 LEU 82 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1nxiA11 LEU 82 HD23 0.13 0.00 -0.04 -0.04 0.89 0.94 1nxiA11 CYS 83 H 0.13 0.10 0.04 -0.55 8.50 8.22 1nxiA11 CYS 83 HA 0.20 0.18 0.98 -0.75 4.58 5.19 1nxiA11 CYS 83 HB2 0.07 0.07 -0.06 -0.04 2.97 3.00 1nxiA11 CYS 83 HB3 0.01 -0.02 -0.16 -0.04 2.97 2.75 1nxiA11 PHE 84 H 0.07 0.37 0.22 -0.55 8.34 8.46 1nxiA11 PHE 84 HA 0.04 0.25 0.74 -0.75 4.62 4.90 1nxiA11 PHE 84 HB2 0.02 0.14 0.03 -0.04 3.15 3.30 1nxiA11 PHE 84 HB3 0.04 -0.14 -0.04 -0.04 3.06 2.87 1nxiA11 PHE 84 HD2 0.04 -0.07 -0.10 -0.04 7.28 7.11 1nxiA11 PHE 84 HE2 -0.02 -0.09 -0.29 -0.04 7.38 6.94 1nxiA11 PHE 84 HZ -0.07 -0.06 -0.22 -0.04 7.32 6.93 1nxiA11 ASP 85 H 0.11 0.58 0.32 -0.55 8.40 8.86 1nxiA11 ASP 85 HA -0.22 0.21 1.12 -0.75 4.63 4.97 1nxiA11 ASP 85 HB2 -0.15 -0.00 -0.03 -0.04 2.71 2.48 1nxiA11 ASP 85 HB3 -0.70 -0.01 0.03 -0.04 2.70 1.97 1nxiA11 ALA 86 H -0.04 0.48 0.36 -0.55 8.40 8.65 1nxiA11 ALA 86 HA 0.17 0.39 0.62 -0.75 4.34 4.76 1nxiA11 ALA 86 HB3 0.27 -0.00 -0.19 -0.04 1.41 1.45 1nxiA11 THR 87 H 0.21 0.26 0.19 -0.55 8.28 8.40 1nxiA11 THR 87 HA 0.17 0.34 1.16 -0.75 4.39 5.30 1nxiA11 THR 87 HB 0.08 -0.04 0.06 -0.04 4.32 4.37 1nxiA11 THR 87 HG23 0.06 0.01 -0.13 -0.04 1.22 1.11 1nxiA11 MET 88 H 0.13 0.47 0.27 -0.55 8.47 8.79 1nxiA11 MET 88 HA -0.00 0.16 0.73 -0.75 4.52 4.65 1nxiA11 MET 88 HB2 -0.13 0.04 -0.22 -0.04 2.15 1.79 1nxiA11 MET 88 HB3 0.13 -0.09 -0.02 -0.04 2.03 2.01 1nxiA11 MET 88 HG2 -0.05 0.04 -0.46 -0.04 2.63 2.12 1nxiA11 MET 88 HG3 -0.21 0.10 -0.06 -0.04 2.56 2.35 1nxiA11 MET 88 HE3 -0.67 0.02 -0.15 -0.04 2.10 1.26 1nxiA11 GLN 89 H 0.00 0.19 0.15 -0.55 8.47 8.27 1nxiA11 GLN 89 HA 0.05 0.12 0.84 -0.75 4.36 4.61 1nxiA11 GLN 89 HB2 0.00 0.00 0.18 -0.04 2.15 2.30 1nxiA11 GLN 89 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 1nxiA11 GLN 89 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 1nxiA11 GLN 89 HG3 0.02 0.01 -0.03 -0.04 2.39 2.34 1nxiA11 GLN 89 HE21 0.03 0.00 -0.08 -0.04 6.97 6.89 1nxiA11 GLN 89 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1nxiA11 SER 90 H 0.08 0.73 0.44 -0.55 8.46 9.17 1nxiA11 SER 90 HA 0.02 0.10 0.48 -0.75 4.49 4.34 1nxiA11 SER 90 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 1nxiA11 SER 90 HB3 0.00 0.11 -0.43 -0.04 3.93 3.57 1nxiA11 ALA 91 H 0.02 0.15 0.10 -0.55 8.40 8.13 1nxiA11 ALA 91 HA 0.08 0.10 0.77 -0.75 4.34 4.54 1nxiA11 ALA 91 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1nxiA11 LEU 92 H 0.04 0.15 0.08 -0.55 8.37 8.09 1nxiA11 LEU 92 HA -0.07 -0.04 0.23 -0.75 4.35 3.72 1nxiA11 LEU 92 HB2 -1.09 0.03 0.06 -0.04 1.64 0.61 1nxiA11 LEU 92 HB3 -0.35 0.01 0.04 -0.04 1.64 1.30 1nxiA11 LEU 92 HG -0.16 -0.03 -0.31 -0.04 1.64 1.10 1nxiA11 LEU 92 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1nxiA11 LEU 92 HD23 -0.37 0.01 -0.08 -0.04 0.89 0.41 1nxiA11 ASP 93 H -0.03 0.08 0.01 -0.55 8.40 7.91 1nxiA11 ASP 93 HA -0.04 0.04 0.43 -0.75 4.63 4.31 1nxiA11 ASP 93 HB2 -0.02 0.17 -0.16 -0.04 2.71 2.66 1nxiA11 ASP 93 HB3 -0.02 -0.27 -0.00 -0.04 2.70 2.36 1nxiA11 ALA 94 H -0.02 0.24 0.09 -0.55 8.40 8.16 1nxiA11 ALA 94 HA -0.03 0.05 0.33 -0.75 4.34 3.95 1nxiA11 ALA 94 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1nxiA11 LYS 95 H -0.02 0.15 -0.05 -0.55 8.42 7.94 1nxiA11 LYS 95 HA -0.04 0.05 0.32 -0.75 4.32 3.90 1nxiA11 LYS 95 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.81 1nxiA11 LYS 95 HB3 -0.03 0.07 0.03 -0.04 1.79 1.82 1nxiA11 LYS 95 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1nxiA11 LYS 95 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1nxiA11 LYS 95 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1nxiA11 LYS 95 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1nxiA11 LYS 95 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1nxiA11 LYS 95 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1nxiA11 LEU 96 H -0.03 0.03 -0.51 -0.55 8.37 7.32 1nxiA11 LEU 96 HA -0.03 0.04 0.39 -0.75 4.35 3.99 1nxiA11 LEU 96 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.61 1nxiA11 LEU 96 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1nxiA11 LEU 96 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1nxiA11 LEU 96 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1nxiA11 LEU 96 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1nxiA11 ILE 97 H -0.05 0.70 0.09 -0.55 8.25 8.44 1nxiA11 ILE 97 HA -0.05 -0.00 0.35 -0.75 4.18 3.72 1nxiA11 ILE 97 HB -0.17 0.06 0.08 -0.04 1.89 1.82 1nxiA11 ILE 97 HG12 0.02 0.01 -0.06 -0.04 1.49 1.41 1nxiA11 ILE 97 HG13 -0.01 0.08 0.03 -0.04 1.21 1.26 1nxiA11 ILE 97 HG23 -0.62 -0.02 -0.07 -0.04 0.93 0.18 1nxiA11 ILE 97 HD13 0.05 -0.04 -0.16 -0.04 0.88 0.68 1nxiA11 ASP 98 H -0.09 0.65 -0.43 -0.55 8.40 7.98 1nxiA11 ASP 98 HA -0.16 -0.05 0.39 -0.75 4.63 4.07 1nxiA11 ASP 98 HB2 -0.07 0.27 0.17 -0.04 2.71 3.04 1nxiA11 ASP 98 HB3 -0.08 -0.05 0.00 -0.04 2.70 2.54 1nxiA11 GLU 99 H -0.07 0.53 -0.10 -0.55 8.60 8.42 1nxiA11 GLU 99 HA -0.06 -0.00 0.39 -0.75 4.29 3.86 1nxiA11 GLU 99 HB2 -0.04 0.17 0.21 -0.04 2.09 2.40 1nxiA11 GLU 99 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.87 1nxiA11 GLU 99 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1nxiA11 GLU 99 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 1nxiA11 GLN 100 H -0.04 0.41 -0.22 -0.55 8.47 8.08 1nxiA11 GLN 100 HA 0.16 0.05 0.37 -0.75 4.36 4.18 1nxiA11 GLN 100 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 1nxiA11 GLN 100 HB3 0.20 -0.03 -0.04 -0.04 2.02 2.11 1nxiA11 GLN 100 HG2 0.00 0.24 -0.00 -0.04 2.40 2.60 1nxiA11 GLN 100 HG3 0.06 -0.02 -0.10 -0.04 2.39 2.28 1nxiA11 GLN 100 HE21 -0.07 0.04 -0.11 -0.04 6.97 6.79 1nxiA11 GLN 100 HE22 0.12 -0.03 -0.06 -0.04 7.69 7.68 1nxiA11 VAL 101 H -0.16 0.66 -0.09 -0.55 8.24 8.10 1nxiA11 VAL 101 HA -0.36 0.00 0.38 -0.75 4.13 3.41 1nxiA11 VAL 101 HB -0.24 0.03 0.16 -0.04 2.12 2.02 1nxiA11 VAL 101 HG13 -0.27 -0.02 -0.11 -0.04 0.97 0.52 1nxiA11 VAL 101 HG23 -0.39 0.01 0.00 -0.04 0.95 0.54 1nxiA11 GLU 102 H -0.18 0.62 0.04 -0.55 8.60 8.54 1nxiA11 GLU 102 HA -0.18 -0.07 0.34 -0.75 4.29 3.62 1nxiA11 GLU 102 HB2 -0.11 0.01 0.13 -0.04 2.09 2.08 1nxiA11 GLU 102 HB3 -0.10 0.10 0.07 -0.04 1.99 2.02 1nxiA11 GLU 102 HG2 -0.10 -0.03 -0.06 -0.04 2.34 2.11 1nxiA11 GLU 102 HG3 -0.10 -0.06 0.08 -0.04 2.34 2.22 1nxiA11 LYS 103 H -0.16 0.35 -0.89 -0.55 8.42 7.16 1nxiA11 LYS 103 HA -0.11 -0.00 0.50 -0.75 4.32 3.96 1nxiA11 LYS 103 HB2 -0.07 0.21 0.24 -0.04 1.87 2.21 1nxiA11 LYS 103 HB3 -0.08 -0.07 -0.00 -0.04 1.79 1.60 1nxiA11 LYS 103 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 1nxiA11 LYS 103 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1nxiA11 LYS 103 HD2 0.01 -0.00 -0.21 -0.04 1.69 1.45 1nxiA11 LYS 103 HD3 0.12 -0.05 -0.05 -0.04 1.68 1.66 1nxiA11 LYS 103 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1nxiA11 LYS 103 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1nxiA11 LEU 104 H -0.35 0.66 0.15 -0.55 8.37 8.28 1nxiA11 LEU 104 HA -0.33 -0.01 0.33 -0.75 4.35 3.59 1nxiA11 LEU 104 HB2 -0.53 0.07 0.10 -0.04 1.64 1.25 1nxiA11 LEU 104 HB3 -0.23 -0.07 0.02 -0.04 1.64 1.32 1nxiA11 LEU 104 HG -0.84 0.02 0.06 -0.04 1.64 0.85 1nxiA11 LEU 104 HD13 -0.82 -0.00 -0.11 -0.04 0.93 -0.04 1nxiA11 LEU 104 HD23 -0.47 -0.01 -0.04 -0.04 0.89 0.32 1nxiA11 VAL 105 H -0.38 0.41 -1.01 -0.55 8.24 6.71 1nxiA11 VAL 105 HA -0.30 0.03 0.60 -0.75 4.13 3.70 1nxiA11 VAL 105 HB -0.24 0.09 0.15 -0.04 2.12 2.08 1nxiA11 VAL 105 HG13 -0.10 -0.03 -0.07 -0.04 0.97 0.74 1nxiA11 VAL 105 HG23 -0.64 -0.04 -0.23 -0.04 0.95 0.01 1nxiA11 ASN 106 H -0.15 0.61 0.18 -0.55 8.53 8.63 1nxiA11 ASN 106 HA -0.05 -0.06 0.39 -0.75 4.76 4.29 1nxiA11 ASN 106 HB2 -0.05 0.05 0.07 -0.04 2.88 2.91 1nxiA11 ASN 106 HB3 -0.05 -0.05 0.11 -0.04 2.79 2.76 1nxiA11 ASN 106 HD21 -0.09 -0.17 0.09 -0.04 7.03 6.82 1nxiA11 ASN 106 HD22 -0.11 -0.06 0.16 -0.04 7.74 7.70 1nxiA11 LEU 107 H -0.10 0.61 -0.33 -0.55 8.37 8.00 1nxiA11 LEU 107 HA 0.10 0.04 0.44 -0.75 4.35 4.17 1nxiA11 LEU 107 HB2 -0.07 -0.01 0.00 -0.04 1.64 1.52 1nxiA11 LEU 107 HB3 -0.18 0.10 -0.01 -0.04 1.64 1.52 1nxiA11 LEU 107 HG -0.44 -0.06 -0.08 -0.04 1.64 1.02 1nxiA11 LEU 107 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 1nxiA11 LEU 107 HD23 -0.42 0.00 -0.19 -0.04 0.89 0.24 1nxiA11 ALA 108 H -0.11 0.31 -0.41 -0.55 8.40 7.65 1nxiA11 ALA 108 HA -0.06 -0.07 0.37 -0.75 4.34 3.84 1nxiA11 ALA 108 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1nxiA11 GLU 109 H 0.01 0.50 -0.09 -0.55 8.60 8.48 1nxiA11 GLU 109 HA 0.05 0.07 0.48 -0.75 4.29 4.13 1nxiA11 GLU 109 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 1nxiA11 GLU 109 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 1nxiA11 GLU 109 HG2 0.02 0.04 0.08 -0.04 2.34 2.43 1nxiA11 GLU 109 HG3 0.02 -0.13 0.05 -0.04 2.34 2.24 1nxiA11 LYS 110 H 0.09 0.38 -0.31 -0.55 8.42 8.02 1nxiA11 LYS 110 HA 0.05 -0.04 0.37 -0.75 4.32 3.95 1nxiA11 LYS 110 HB2 0.09 0.16 0.19 -0.04 1.87 2.27 1nxiA11 LYS 110 HB3 0.32 0.03 0.13 -0.04 1.79 2.23 1nxiA11 LYS 110 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1nxiA11 LYS 110 HG3 0.01 -0.04 0.11 -0.04 1.46 1.50 1nxiA11 LYS 110 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 1nxiA11 LYS 110 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.71 1nxiA11 LYS 110 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1nxiA11 LYS 110 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nxiA11 PHE 111 H 0.33 0.28 -0.73 -0.55 8.34 7.66 1nxiA11 PHE 111 HA -0.01 0.11 0.82 -0.75 4.62 4.78 1nxiA11 PHE 111 HB2 -0.01 0.08 0.24 -0.04 3.15 3.42 1nxiA11 PHE 111 HB3 -0.01 -0.11 0.06 -0.04 3.06 2.96 1nxiA11 PHE 111 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1nxiA11 PHE 111 HE2 -0.02 -0.03 -0.23 -0.04 7.38 7.06 1nxiA11 PHE 111 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.18 1nxiA11 ASP 112 H 0.19 0.16 0.28 -0.55 8.40 8.48 1nxiA11 ASP 112 HA 0.06 0.09 0.34 -0.75 4.63 4.36 1nxiA11 ASP 112 HB2 0.06 -0.04 -0.45 -0.04 2.71 2.23 1nxiA11 ASP 112 HB3 0.03 -0.18 0.24 -0.04 2.70 2.75 1nxiA11 ILE 113 H 0.07 0.43 0.31 -0.55 8.25 8.52 1nxiA11 ILE 113 HA 0.04 0.13 0.99 -0.75 4.18 4.58 1nxiA11 ILE 113 HB 0.00 0.20 0.16 -0.04 1.89 2.21 1nxiA11 ILE 113 HG12 0.05 0.06 0.24 -0.04 1.49 1.79 1nxiA11 ILE 113 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.94 1nxiA11 ILE 113 HG23 0.12 -0.04 -0.15 -0.04 0.93 0.83 1nxiA11 ILE 113 HD13 0.07 0.00 -0.08 -0.04 0.88 0.83 1nxiA11 ILE 114 H -0.17 0.36 0.17 -0.55 8.25 8.05 1nxiA11 ILE 114 HA -0.05 0.16 0.93 -0.75 4.18 4.47 1nxiA11 ILE 114 HB 0.01 0.02 -0.07 -0.04 1.89 1.81 1nxiA11 ILE 114 HG12 0.11 -0.02 -0.09 -0.04 1.49 1.45 1nxiA11 ILE 114 HG13 -0.11 -0.02 -0.39 -0.04 1.21 0.66 1nxiA11 ILE 114 HG23 -0.09 -0.01 0.08 -0.04 0.93 0.87 1nxiA11 ILE 114 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 1nxiA11 TYR 115 H 0.03 0.16 0.08 -0.55 8.29 8.01 1nxiA11 TYR 115 HA -0.30 0.14 0.73 -0.75 4.56 4.38 1nxiA11 TYR 115 HB2 -0.14 0.12 0.04 -0.04 3.06 3.04 1nxiA11 TYR 115 HB3 -0.08 -0.05 0.16 -0.04 2.98 2.96 1nxiA11 TYR 115 HD2 -0.05 0.02 -0.16 -0.04 7.15 6.92 1nxiA11 TYR 115 HE2 0.09 -0.01 -0.11 -0.04 6.85 6.78 1nxiA11 ASP 116 H -0.56 0.32 0.07 -0.55 8.40 7.69 1nxiA11 ASP 116 HA -0.27 -0.01 0.41 -0.75 4.63 4.00 1nxiA11 ASP 116 HB2 0.02 0.18 -0.08 -0.04 2.71 2.80 1nxiA11 ASP 116 HB3 0.15 -0.01 -0.06 -0.04 2.70 2.74 1nxiA11 GLY 117 H -0.39 0.08 0.02 -0.55 8.43 7.60 1nxiA11 GLY 117 HA2 -0.06 0.05 0.37 -0.51 4.01 3.85 1nxiA11 GLY 117 HA3 -0.02 0.14 0.63 -0.51 4.01 4.25 1nxiA11 TRP 118 H 0.10 0.17 0.22 -0.55 7.97 7.91 1nxiA11 TRP 118 HA 0.11 0.30 1.20 -0.75 4.62 5.47 1nxiA11 TRP 118 HB2 0.26 0.07 0.12 -0.04 3.23 3.64 1nxiA11 TRP 118 HB3 0.26 -0.12 0.01 -0.04 3.23 3.35 1nxiA11 TRP 118 HD1 0.12 -0.06 0.06 -0.04 7.22 7.30 1nxiA11 TRP 118 HE1 0.08 0.01 -0.04 -0.04 10.20 10.20 1nxiA11 TRP 118 HE3 -0.02 0.11 -0.08 -0.04 7.59 7.55 1nxiA11 TRP 118 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.40 1nxiA11 TRP 118 HZ3 0.06 0.01 -0.18 -0.04 7.13 6.98 1nxiA11 TRP 118 HH2 0.06 -0.04 -0.08 -0.04 7.19 7.09 1nxiA11 GLY 119 H 0.11 0.68 0.42 -0.55 8.43 9.09 1nxiA11 GLY 119 HA2 -1.24 0.06 0.58 -0.51 4.01 2.89 1nxiA11 GLY 119 HA3 -0.38 0.07 0.33 -0.51 4.01 3.51 1nxiA11 THR 120 H -0.25 0.19 0.21 -0.55 8.28 7.89 1nxiA11 THR 120 HA 0.12 0.16 0.94 -0.75 4.39 4.86 1nxiA11 THR 120 HB 0.33 -0.01 0.04 -0.04 4.32 4.63 1nxiA11 THR 120 HG23 0.06 -0.03 -0.08 -0.04 1.22 1.12 1nxiA11 TYR 121 H 0.19 0.39 0.23 -0.55 8.29 8.55 1nxiA11 TYR 121 HA 0.02 0.16 1.00 -0.75 4.56 4.98 1nxiA11 TYR 121 HB2 -0.01 -0.03 -0.06 -0.04 3.06 2.92 1nxiA11 TYR 121 HB3 -0.05 -0.03 0.07 -0.04 2.98 2.93 1nxiA11 TYR 121 HD2 -0.04 0.09 -0.15 -0.04 7.15 7.01 1nxiA11 TYR 121 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1nxiA11 TYR 122 H -0.17 0.14 0.14 -0.55 8.29 7.85 1nxiA11 TYR 122 HA -0.01 0.01 0.53 -0.75 4.56 4.33 1nxiA11 TYR 122 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.10 1nxiA11 TYR 122 HB3 -0.14 -0.01 0.15 -0.04 2.98 2.94 1nxiA11 TYR 122 HD2 0.06 -0.07 -0.06 -0.04 7.15 7.04 1nxiA11 TYR 122 HE2 0.06 -0.10 -0.08 -0.04 6.85 6.68 1nxiA11 GLU 123 H -0.94 0.10 0.26 -0.55 8.60 7.48 1nxiA11 GLU 123 HA -0.30 0.22 0.92 -0.75 4.29 4.37 1nxiA11 GLU 123 HB2 -0.50 0.04 0.08 -0.04 2.09 1.67 1nxiA11 GLU 123 HB3 -0.39 0.03 0.06 -0.04 1.99 1.64 1nxiA11 GLU 123 HG2 -0.16 -0.12 0.12 -0.04 2.34 2.14 1nxiA11 GLU 123 HG3 -0.15 0.08 0.06 -0.04 2.34 2.29 1nxiA11 GLY 124 H -0.19 0.23 0.09 -0.55 8.43 8.01 1nxiA11 GLY 124 HA2 -0.07 0.02 0.33 -0.51 4.01 3.79 1nxiA11 GLY 124 HA3 -0.11 0.23 0.87 -0.51 4.01 4.49 1nxiA11 LEU 125 H -0.02 0.10 -0.20 -0.55 8.37 7.70 1nxiA11 LEU 125 HA 0.09 0.05 0.51 -0.75 4.35 4.25 1nxiA11 LEU 125 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.64 1nxiA11 LEU 125 HB3 0.15 0.04 0.02 -0.04 1.64 1.81 1nxiA11 LEU 125 HG 0.04 -0.13 0.14 -0.04 1.64 1.65 1nxiA11 LEU 125 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 1nxiA11 LEU 125 HD23 0.23 0.05 -0.05 -0.04 0.89 1.07 1nxiA11 GLU 126 H 0.08 0.14 0.21 -0.55 8.60 8.49 1nxiA11 GLU 126 HA 0.11 0.11 0.38 -0.75 4.29 4.14 1nxiA11 GLU 126 HB2 0.23 0.02 0.19 -0.04 2.09 2.48 1nxiA11 GLU 126 HB3 0.22 -0.16 -0.01 -0.04 1.99 2.00 1nxiA11 GLU 126 HG2 0.17 0.06 0.02 -0.04 2.34 2.55 1nxiA11 GLU 126 HG3 0.37 -0.02 0.02 -0.04 2.34 2.67 1nxiA11 HIS 127 H 0.04 0.02 -0.03 -0.55 8.41 7.89 1nxiA11 HIS 127 HA -0.01 0.03 0.29 -0.75 4.63 4.19 1nxiA11 HIS 127 HB2 0.02 -0.06 -0.24 -0.04 3.26 2.94 1nxiA11 HIS 127 HB3 0.04 0.26 0.15 -0.04 3.20 3.61 1nxiA11 HIS 127 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 1nxiA11 HIS 127 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 1nxiA11 HIS 128 H -0.05 -0.05 -0.01 -0.55 8.41 7.76 1nxiA11 HIS 128 HA -0.07 0.13 0.55 -0.75 4.63 4.49 1nxiA11 HIS 128 HB2 0.06 0.19 -0.09 -0.04 3.26 3.38 1nxiA11 HIS 128 HB3 0.15 -0.12 -0.19 -0.04 3.20 2.99 1nxiA11 HIS 128 HD2 0.14 -0.07 -0.21 -0.04 6.97 6.79 1nxiA11 HIS 128 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1nxiA11 HIS 129 H 0.00 -0.07 0.09 -0.55 8.41 7.89 1nxiA11 HIS 129 HA -0.17 0.25 0.83 -0.75 4.63 4.79 1nxiA11 HIS 129 HB2 0.04 -0.13 0.18 -0.04 3.26 3.31 1nxiA11 HIS 129 HB3 0.13 0.06 -0.02 -0.04 3.20 3.33 1nxiA11 HIS 129 HD2 0.18 0.00 -0.00 -0.04 6.97 7.11 1nxiA11 HIS 129 HE1 0.14 0.04 -0.01 -0.04 7.75 7.87 1nxiA11 HIS 130 H 0.28 0.09 0.09 -0.55 8.41 8.32 1nxiA11 HIS 130 HA 0.19 -0.07 0.39 -0.75 4.63 4.39 1nxiA11 HIS 130 HB2 -0.13 -0.06 -0.11 -0.04 3.26 2.91 1nxiA11 HIS 130 HB3 -0.23 0.21 0.18 -0.04 3.20 3.32 1nxiA11 HIS 130 HD2 0.05 -0.01 -0.01 -0.04 6.97 6.95 1nxiA11 HIS 130 HE1 -0.02 0.06 -0.10 -0.04 7.75 7.64 1nxiA11 HIS 131 H 0.64 -0.04 0.05 -0.55 8.41 8.52 1nxiA11 HIS 131 HA 0.06 0.30 0.88 -0.75 4.63 5.12 1nxiA11 HIS 131 HB2 0.03 0.06 -0.03 -0.04 3.26 3.28 1nxiA11 HIS 131 HB3 0.01 0.08 -0.16 -0.04 3.20 3.08 1nxiA11 HIS 131 HD2 0.05 0.08 -0.02 -0.04 6.97 7.04 1nxiA11 HIS 131 HE1 0.01 0.05 0.06 -0.04 7.75 7.82 1nxiA11 HIS 132 H -1.78 0.04 0.07 -0.55 8.41 6.20 1nxiA11 HIS 132 HA -0.18 0.22 0.43 -0.75 4.63 4.34 1nxiA11 HIS 132 HB2 -0.60 -0.00 0.07 -0.04 3.26 2.69 1nxiA11 HIS 132 HB3 -0.42 0.00 0.10 -0.04 3.20 2.84 1nxiA11 HIS 132 HD2 -0.10 -0.00 0.03 -0.04 6.97 6.86 1nxiA11 HIS 132 HE1 -0.03 0.01 0.00 -0.04 7.75 7.68