============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 -0.706 3.945 -2.516 -99.200 -91.000 TRP 5 1.040 5.043 -0.951 -5.511 -99.200 -91.000 TRP6 5 1.020 4.972 0.741 -3.815 -99.200 -91.000 HIS 18 0.900 2.107 -16.067 -13.119 -99.200 -91.000 TRP 21 1.040 9.212 -11.786 -7.634 -99.200 -91.000 TRP6 21 1.020 8.796 -9.785 -8.887 -99.200 -91.000 HIS 22 0.900 7.610 -19.466 -5.467 -99.200 -91.000 HIS 28 0.900 5.056 -17.905 4.418 -99.200 -91.000 TYR 29 0.840 6.163 -7.655 5.739 -99.200 -91.000 PHE 30 1.000 -1.219 -9.447 0.577 -99.200 -91.000 TYR 46 0.840 -12.243 -11.182 -4.414 -99.200 -91.000 PHE 49 1.000 -5.977 -11.947 -3.437 -99.200 -91.000 HIS 64 0.900 -16.901 3.265 -13.987 -99.200 -91.000 TYR 68 0.840 -15.742 -10.298 -9.768 -99.200 -91.000 HIS 77 0.900 -19.561 -1.479 -7.807 -99.200 -91.000 PHE 83 1.000 -9.997 7.145 0.966 -99.200 -91.000 TYR 85 0.840 -16.877 -1.284 5.694 -99.200 -91.000 HIS 89 0.900 -15.238 -1.560 11.223 -99.200 -91.000 PHE 103 1.000 -0.609 -0.503 -5.876 -99.200 -91.000 PHE 106 1.000 -8.696 3.961 -2.923 -99.200 -91.000 PHE 122 1.000 13.477 -12.713 -10.903 -99.200 -91.000 TRP 133 1.040 9.355 7.282 -6.314 -99.200 -91.000 TRP6 133 1.020 9.202 5.730 -4.494 -99.200 -91.000 PHE 136 1.000 5.364 9.993 -1.018 -99.200 -91.000 HIS 153 0.900 13.479 -10.067 -0.185 -99.200 -91.000 TYR 155 0.840 10.091 -6.720 2.498 -99.200 -91.000 TRP 158 1.040 11.183 5.379 0.550 -99.200 -91.000 TRP6 158 1.020 12.592 7.129 -0.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzfA13 THR 1 HA 0.17 -0.03 0.27 -0.75 4.39 4.05 1bzfA13 THR 1 HB 0.39 -0.03 0.08 -0.04 4.32 4.72 1bzfA13 THR 1 HG23 0.11 -0.02 -0.03 -0.04 1.22 1.24 1bzfA13 ALA 2 H 0.14 0.30 0.21 -0.55 8.40 8.51 1bzfA13 ALA 2 HA 0.30 0.02 0.99 -0.75 4.34 4.89 1bzfA13 ALA 2 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1bzfA13 PHE 3 H 0.51 0.29 0.14 -0.55 8.34 8.73 1bzfA13 PHE 3 HA 0.33 0.14 0.90 -0.75 4.62 5.24 1bzfA13 PHE 3 HB2 0.25 0.11 0.18 -0.04 3.15 3.65 1bzfA13 PHE 3 HB3 0.33 -0.05 0.02 -0.04 3.06 3.32 1bzfA13 PHE 3 HD2 -0.13 -0.09 -0.22 -0.04 7.28 6.80 1bzfA13 PHE 3 HE2 0.17 0.01 -0.18 -0.04 7.38 7.34 1bzfA13 PHE 3 HZ 0.19 0.03 -0.73 -0.04 7.32 6.78 1bzfA13 LEU 4 H 0.75 0.28 0.14 -0.55 8.37 8.99 1bzfA13 LEU 4 HA 0.29 0.29 0.66 -0.75 4.35 4.84 1bzfA13 LEU 4 HB2 0.26 0.11 -0.19 -0.04 1.64 1.78 1bzfA13 LEU 4 HB3 0.32 0.01 0.02 -0.04 1.64 1.94 1bzfA13 LEU 4 HG 0.28 -0.03 -0.23 -0.04 1.64 1.62 1bzfA13 LEU 4 HD13 0.21 0.02 0.00 -0.04 0.93 1.12 1bzfA13 LEU 4 HD23 0.23 -0.01 -0.10 -0.04 0.89 0.97 1bzfA13 TRP 5 H -0.20 0.41 0.28 -0.55 7.97 7.91 1bzfA13 TRP 5 HA 0.26 0.21 0.88 -0.75 4.62 5.22 1bzfA13 TRP 5 HB2 0.09 0.00 0.00 -0.04 3.23 3.29 1bzfA13 TRP 5 HB3 -0.10 0.04 -0.16 -0.04 3.23 2.97 1bzfA13 TRP 5 HD1 0.03 0.05 -0.27 -0.04 7.22 7.00 1bzfA13 TRP 5 HE1 0.05 0.01 -0.09 -0.04 10.20 10.14 1bzfA13 TRP 5 HE3 0.06 -0.17 -0.15 -0.04 7.59 7.28 1bzfA13 TRP 5 HZ2 0.22 0.01 -0.12 -0.04 7.44 7.51 1bzfA13 TRP 5 HZ3 0.13 -0.08 -0.28 -0.04 7.13 6.86 1bzfA13 TRP 5 HH2 -0.15 0.01 -0.24 -0.04 7.19 6.76 1bzfA13 ALA 6 H 0.32 0.20 0.17 -0.55 8.40 8.54 1bzfA13 ALA 6 HA 0.03 0.08 0.88 -0.75 4.34 4.58 1bzfA13 ALA 6 HB3 0.34 0.01 0.10 -0.04 1.41 1.82 1bzfA13 GLN 7 H -0.05 0.32 0.30 -0.55 8.47 8.49 1bzfA13 GLN 7 HA 0.43 0.19 0.97 -0.75 4.36 5.19 1bzfA13 GLN 7 HB2 0.24 0.07 0.11 -0.04 2.15 2.52 1bzfA13 GLN 7 HB3 0.47 -0.09 -0.10 -0.04 2.02 2.26 1bzfA13 GLN 7 HG2 -0.11 -0.02 -0.04 -0.04 2.40 2.19 1bzfA13 GLN 7 HG3 -0.01 -0.00 -0.07 -0.04 2.39 2.26 1bzfA13 GLN 7 HE21 0.03 -0.04 -0.16 -0.04 6.97 6.75 1bzfA13 GLN 7 HE22 0.14 -0.00 -0.08 -0.04 7.69 7.71 1bzfA13 ASP 8 H 0.15 0.19 0.16 -0.55 8.40 8.35 1bzfA13 ASP 8 HA -0.27 0.01 0.96 -0.75 4.63 4.58 1bzfA13 ASP 8 HB2 -0.07 0.05 0.22 -0.04 2.71 2.87 1bzfA13 ASP 8 HB3 -0.50 0.09 0.07 -0.04 2.70 2.32 1bzfA13 ARG 9 H -0.10 0.44 0.25 -0.55 8.46 8.50 1bzfA13 ARG 9 HA -0.05 0.09 0.43 -0.75 4.34 4.06 1bzfA13 ARG 9 HB2 -0.05 0.01 0.10 -0.04 1.90 1.91 1bzfA13 ARG 9 HB3 -0.07 0.05 0.13 -0.04 1.80 1.88 1bzfA13 ARG 9 HG2 -0.08 0.21 0.08 -0.04 1.67 1.84 1bzfA13 ARG 9 HG3 -0.05 -0.08 -0.12 -0.04 1.67 1.38 1bzfA13 ARG 9 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1bzfA13 ARG 9 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1bzfA13 ASP 10 H 0.01 0.00 -0.47 -0.55 8.40 7.40 1bzfA13 ASP 10 HA 0.01 0.15 0.44 -0.75 4.63 4.47 1bzfA13 ASP 10 HB2 0.10 -0.01 0.03 -0.04 2.71 2.79 1bzfA13 ASP 10 HB3 0.06 0.04 0.08 -0.04 2.70 2.85 1bzfA13 GLY 11 H 0.04 0.27 -0.89 -0.55 8.43 7.30 1bzfA13 GLY 11 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 1bzfA13 GLY 11 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 1bzfA13 LEU 12 H 0.15 0.04 -0.15 -0.55 8.37 7.87 1bzfA13 LEU 12 HA 0.15 0.29 0.97 -0.75 4.35 5.01 1bzfA13 LEU 12 HB2 0.22 0.07 -0.02 -0.04 1.64 1.87 1bzfA13 LEU 12 HB3 0.47 -0.08 -0.00 -0.04 1.64 1.99 1bzfA13 LEU 12 HG 0.15 -0.23 0.31 -0.04 1.64 1.83 1bzfA13 LEU 12 HD13 0.10 -0.04 0.04 -0.04 0.93 0.99 1bzfA13 LEU 12 HD23 0.24 0.00 -0.18 -0.04 0.89 0.91 1bzfA13 ILE 13 H 0.16 0.13 0.27 -0.55 8.25 8.27 1bzfA13 ILE 13 HA 0.40 0.36 0.93 -0.75 4.18 5.11 1bzfA13 ILE 13 HB 0.24 -0.01 -0.06 -0.04 1.89 2.02 1bzfA13 ILE 13 HG12 0.11 0.05 -0.48 -0.04 1.49 1.13 1bzfA13 ILE 13 HG13 0.07 -0.03 -0.17 -0.04 1.21 1.05 1bzfA13 ILE 13 HG23 0.26 -0.02 -0.51 -0.04 0.93 0.62 1bzfA13 ILE 13 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.74 1bzfA13 GLY 14 H 0.03 0.04 0.28 -0.55 8.43 8.24 1bzfA13 GLY 14 HA2 -0.37 0.13 0.49 -0.51 4.01 3.76 1bzfA13 GLY 14 HA3 -0.15 0.05 0.30 -0.51 4.01 3.70 1bzfA13 LYS 15 H -0.32 0.72 0.01 -0.55 8.42 8.28 1bzfA13 LYS 15 HA -0.15 -0.20 0.55 -0.75 4.32 3.77 1bzfA13 LYS 15 HB2 -0.13 0.09 -0.17 -0.04 1.87 1.61 1bzfA13 LYS 15 HB3 -0.26 0.11 -0.16 -0.04 1.79 1.45 1bzfA13 LYS 15 HG2 -0.13 0.03 -0.17 -0.04 1.46 1.15 1bzfA13 LYS 15 HG3 -0.06 -0.20 0.09 -0.04 1.46 1.24 1bzfA13 LYS 15 HD2 -0.00 0.12 0.09 -0.04 1.69 1.86 1bzfA13 LYS 15 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.59 1bzfA13 LYS 15 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1bzfA13 LYS 15 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1bzfA13 ASP 16 H -0.16 0.07 0.11 -0.55 8.40 7.87 1bzfA13 ASP 16 HA -0.12 0.01 0.33 -0.75 4.63 4.09 1bzfA13 ASP 16 HB2 -0.44 0.28 -0.10 -0.04 2.71 2.40 1bzfA13 ASP 16 HB3 -0.04 0.01 0.23 -0.04 2.70 2.86 1bzfA13 GLY 17 H -0.21 -0.08 -0.33 -0.55 8.43 7.27 1bzfA13 GLY 17 HA2 -0.15 -0.11 0.31 -0.51 4.01 3.56 1bzfA13 GLY 17 HA3 -0.12 0.19 0.64 -0.51 4.01 4.22 1bzfA13 HIS 18 H -0.30 0.38 -0.28 -0.55 8.41 7.67 1bzfA13 HIS 18 HA -0.18 0.07 0.49 -0.75 4.63 4.26 1bzfA13 HIS 18 HB2 -0.15 -0.05 0.16 -0.04 3.26 3.17 1bzfA13 HIS 18 HB3 -0.12 0.02 0.11 -0.04 3.20 3.16 1bzfA13 HIS 18 HD2 -0.09 0.04 0.12 -0.04 6.97 7.00 1bzfA13 HIS 18 HE1 -0.09 -0.08 -0.10 -0.04 7.75 7.43 1bzfA13 LEU 19 H -0.13 0.09 0.15 -0.55 8.37 7.94 1bzfA13 LEU 19 HA -0.57 0.01 0.63 -0.75 4.35 3.67 1bzfA13 LEU 19 HB2 -0.48 0.03 0.12 -0.04 1.64 1.26 1bzfA13 LEU 19 HB3 -1.53 -0.10 0.04 -0.04 1.64 0.00 1bzfA13 LEU 19 HG -0.31 -0.03 0.02 -0.04 1.64 1.27 1bzfA13 LEU 19 HD13 -0.13 -0.02 0.00 -0.04 0.93 0.74 1bzfA13 LEU 19 HD23 -0.71 -0.02 0.11 -0.04 0.89 0.22 1bzfA13 PRO 20 HA -0.10 0.14 0.41 -0.51 4.44 4.37 1bzfA13 PRO 20 HB2 0.15 -0.01 -0.19 -0.04 2.28 2.19 1bzfA13 PRO 20 HB3 -0.02 0.08 -0.07 -0.04 2.02 1.97 1bzfA13 PRO 20 HG2 0.08 0.01 -0.16 -0.04 2.03 1.92 1bzfA13 PRO 20 HG3 -0.14 0.06 -0.23 -0.04 2.03 1.68 1bzfA13 PRO 20 HD2 -2.36 0.05 0.06 -0.04 3.68 1.38 1bzfA13 PRO 20 HD3 -0.78 0.03 0.03 -0.04 3.65 2.89 1bzfA13 TRP 21 H -1.20 0.05 -0.14 -0.55 7.97 6.14 1bzfA13 TRP 21 HA -0.53 0.23 0.74 -0.75 4.62 4.30 1bzfA13 TRP 21 HB2 -0.79 -0.06 -0.04 -0.04 3.23 2.30 1bzfA13 TRP 21 HB3 -2.13 0.05 -0.13 -0.04 3.23 0.97 1bzfA13 TRP 21 HD1 -0.21 -0.12 -0.48 -0.04 7.22 6.37 1bzfA13 TRP 21 HE1 -0.12 -0.00 -0.13 -0.04 10.20 9.91 1bzfA13 TRP 21 HE3 -0.12 0.00 -0.16 -0.04 7.59 7.28 1bzfA13 TRP 21 HZ2 -0.02 0.06 -0.24 -0.04 7.44 7.20 1bzfA13 TRP 21 HZ3 0.08 -0.03 -0.16 -0.04 7.13 6.98 1bzfA13 TRP 21 HH2 0.05 0.10 -0.27 -0.04 7.19 7.02 1bzfA13 HIS 22 H 0.12 0.17 -0.01 -0.55 8.41 8.14 1bzfA13 HIS 22 HA -0.01 0.19 0.83 -0.75 4.63 4.88 1bzfA13 HIS 22 HB2 -0.02 0.07 -0.12 -0.04 3.26 3.15 1bzfA13 HIS 22 HB3 0.02 -0.04 0.18 -0.04 3.20 3.32 1bzfA13 HIS 22 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.89 1bzfA13 HIS 22 HE1 -0.04 0.04 -0.04 -0.04 7.75 7.66 1bzfA13 LEU 23 H 0.00 0.24 -0.12 -0.55 8.37 7.95 1bzfA13 LEU 23 HA -0.04 0.24 0.94 -0.75 4.35 4.73 1bzfA13 LEU 23 HB2 0.01 0.06 -0.11 -0.04 1.64 1.56 1bzfA13 LEU 23 HB3 0.04 -0.02 0.16 -0.04 1.64 1.78 1bzfA13 LEU 23 HG -0.13 -0.33 -0.01 -0.04 1.64 1.12 1bzfA13 LEU 23 HD13 -0.10 0.05 0.05 -0.04 0.93 0.89 1bzfA13 LEU 23 HD23 -0.78 0.04 -0.07 -0.04 0.89 0.04 1bzfA13 PRO 24 HA -0.20 0.10 0.30 -0.51 4.44 4.12 1bzfA13 PRO 24 HB2 0.08 0.06 -0.06 -0.04 2.28 2.32 1bzfA13 PRO 24 HB3 -0.00 0.09 0.06 -0.04 2.02 2.11 1bzfA13 PRO 24 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 1bzfA13 PRO 24 HG3 0.02 0.09 0.02 -0.04 2.03 2.12 1bzfA13 PRO 24 HD2 -0.05 0.18 0.17 -0.04 3.68 3.93 1bzfA13 PRO 24 HD3 -0.52 0.13 -0.32 -0.04 3.65 2.90 1bzfA13 ASP 25 H 0.04 0.11 -0.36 -0.55 8.40 7.65 1bzfA13 ASP 25 HA 0.23 0.11 0.38 -0.75 4.63 4.59 1bzfA13 ASP 25 HB2 0.13 -0.01 0.05 -0.04 2.71 2.84 1bzfA13 ASP 25 HB3 0.15 0.02 -0.04 -0.04 2.70 2.80 1bzfA13 ASP 26 H 0.03 0.18 -0.17 -0.55 8.40 7.89 1bzfA13 ASP 26 HA 0.27 0.06 0.38 -0.75 4.63 4.60 1bzfA13 ASP 26 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1bzfA13 ASP 26 HB3 0.08 0.10 0.09 -0.04 2.70 2.93 1bzfA13 LEU 27 H 0.01 0.36 -0.24 -0.55 8.37 7.95 1bzfA13 LEU 27 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1bzfA13 LEU 27 HB2 -0.21 0.12 0.07 -0.04 1.64 1.59 1bzfA13 LEU 27 HB3 -0.13 0.01 0.04 -0.04 1.64 1.52 1bzfA13 LEU 27 HG -0.08 0.01 -0.07 -0.04 1.64 1.46 1bzfA13 LEU 27 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1bzfA13 LEU 27 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 1bzfA13 HIS 28 H 0.11 0.30 -0.60 -0.55 8.41 7.68 1bzfA13 HIS 28 HA 0.09 0.09 0.59 -0.75 4.63 4.64 1bzfA13 HIS 28 HB2 0.10 0.14 0.17 -0.04 3.26 3.63 1bzfA13 HIS 28 HB3 0.09 -0.03 -0.01 -0.04 3.20 3.21 1bzfA13 HIS 28 HD2 0.05 -0.05 -0.17 -0.04 6.97 6.75 1bzfA13 HIS 28 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 1bzfA13 TYR 29 H 0.31 0.34 -0.12 -0.55 8.29 8.27 1bzfA13 TYR 29 HA 0.04 0.06 0.42 -0.75 4.56 4.33 1bzfA13 TYR 29 HB2 0.05 0.01 0.08 -0.04 3.06 3.16 1bzfA13 TYR 29 HB3 0.09 0.07 0.05 -0.04 2.98 3.15 1bzfA13 TYR 29 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.99 1bzfA13 TYR 29 HE2 -0.13 0.01 -0.05 -0.04 6.85 6.63 1bzfA13 PHE 30 H 0.29 0.32 -0.40 -0.55 8.34 8.01 1bzfA13 PHE 30 HA -0.02 0.07 0.36 -0.75 4.62 4.27 1bzfA13 PHE 30 HB2 0.09 0.02 0.05 -0.04 3.15 3.27 1bzfA13 PHE 30 HB3 0.04 0.09 0.03 -0.04 3.06 3.18 1bzfA13 PHE 30 HD2 0.07 0.01 -0.14 -0.04 7.28 7.17 1bzfA13 PHE 30 HE2 0.05 0.01 -0.08 -0.04 7.38 7.33 1bzfA13 PHE 30 HZ 0.12 -0.03 -0.08 -0.04 7.32 7.29 1bzfA13 ARG 31 H 0.16 0.26 -0.28 -0.55 8.46 8.06 1bzfA13 ARG 31 HA -0.05 0.06 0.36 -0.75 4.34 3.95 1bzfA13 ARG 31 HB2 0.11 0.01 0.11 -0.04 1.90 2.09 1bzfA13 ARG 31 HB3 0.08 0.07 0.01 -0.04 1.80 1.92 1bzfA13 ARG 31 HG2 0.00 -0.00 0.16 -0.04 1.67 1.78 1bzfA13 ARG 31 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1bzfA13 ARG 31 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1bzfA13 ARG 31 HD3 0.07 -0.01 0.03 -0.04 3.22 3.26 1bzfA13 ALA 32 H -0.16 0.18 -1.22 -0.55 8.40 6.66 1bzfA13 ALA 32 HA -0.10 0.13 0.78 -0.75 4.34 4.40 1bzfA13 ALA 32 HB3 -0.21 0.04 0.06 -0.04 1.41 1.25 1bzfA13 GLN 33 H -0.38 0.33 -0.03 -0.55 8.47 7.84 1bzfA13 GLN 33 HA -0.21 0.21 0.76 -0.75 4.36 4.36 1bzfA13 GLN 33 HB2 -0.41 0.03 0.09 -0.04 2.15 1.83 1bzfA13 GLN 33 HB3 -0.21 -0.02 0.16 -0.04 2.02 1.91 1bzfA13 GLN 33 HG2 -0.21 -0.05 -0.03 -0.04 2.40 2.07 1bzfA13 GLN 33 HG3 -0.18 0.05 -0.03 -0.04 2.39 2.19 1bzfA13 GLN 33 HE21 -0.35 -0.05 -0.13 -0.04 6.97 6.39 1bzfA13 GLN 33 HE22 -0.19 0.06 -0.17 -0.04 7.69 7.36 1bzfA13 THR 34 H -0.23 -0.01 -0.55 -0.55 8.28 6.94 1bzfA13 THR 34 HA -0.25 0.15 0.75 -0.75 4.39 4.28 1bzfA13 THR 34 HB -0.26 -0.05 -0.07 -0.04 4.32 3.90 1bzfA13 THR 34 HG23 -1.09 -0.05 -0.25 -0.04 1.22 -0.22 1bzfA13 VAL 35 H -0.14 -0.03 -0.11 -0.55 8.24 7.41 1bzfA13 VAL 35 HA -0.07 0.36 0.66 -0.75 4.13 4.33 1bzfA13 VAL 35 HB -0.04 -0.05 0.09 -0.04 2.12 2.07 1bzfA13 VAL 35 HG13 -0.05 0.06 0.10 -0.04 0.97 1.03 1bzfA13 VAL 35 HG23 -0.07 -0.03 0.05 -0.04 0.95 0.86 1bzfA13 GLY 36 H -0.04 0.28 0.27 -0.55 8.43 8.39 1bzfA13 GLY 36 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 1bzfA13 GLY 36 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1bzfA13 LYS 37 H -0.05 0.23 0.04 -0.55 8.42 8.09 1bzfA13 LYS 37 HA -0.02 -0.08 0.63 -0.75 4.32 4.10 1bzfA13 LYS 37 HB2 -0.09 0.07 -0.45 -0.04 1.87 1.36 1bzfA13 LYS 37 HB3 -0.06 0.08 -0.02 -0.04 1.79 1.74 1bzfA13 LYS 37 HG2 -0.02 -0.20 0.20 -0.04 1.46 1.39 1bzfA13 LYS 37 HG3 -0.04 0.16 -0.51 -0.04 1.46 1.03 1bzfA13 LYS 37 HD2 -0.08 0.10 -0.23 -0.04 1.69 1.44 1bzfA13 LYS 37 HD3 -0.03 -0.06 -0.11 -0.04 1.68 1.44 1bzfA13 LYS 37 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1bzfA13 LYS 37 HE3 -0.05 0.03 -0.11 -0.04 2.99 2.82 1bzfA13 ILE 38 H -0.04 0.47 0.23 -0.55 8.25 8.37 1bzfA13 ILE 38 HA -0.08 0.01 0.79 -0.75 4.18 4.15 1bzfA13 ILE 38 HB -0.07 0.01 0.16 -0.04 1.89 1.95 1bzfA13 ILE 38 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.32 1bzfA13 ILE 38 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.06 1bzfA13 ILE 38 HG23 -0.12 -0.03 -0.15 -0.04 0.93 0.59 1bzfA13 ILE 38 HD13 0.08 0.02 -0.11 -0.04 0.88 0.83 1bzfA13 MET 39 H -0.09 0.35 0.23 -0.55 8.47 8.42 1bzfA13 MET 39 HA -0.08 0.14 0.75 -0.75 4.52 4.58 1bzfA13 MET 39 HB2 -0.09 0.09 0.11 -0.04 2.15 2.22 1bzfA13 MET 39 HB3 -0.04 0.03 0.29 -0.04 2.03 2.27 1bzfA13 MET 39 HG2 0.12 -0.06 -0.22 -0.04 2.63 2.42 1bzfA13 MET 39 HG3 0.01 0.05 -0.01 -0.04 2.56 2.57 1bzfA13 MET 39 HE3 -0.12 -0.02 -0.04 -0.04 2.10 1.89 1bzfA13 VAL 40 H -0.12 0.51 0.36 -0.55 8.24 8.45 1bzfA13 VAL 40 HA -0.14 0.07 0.85 -0.75 4.13 4.16 1bzfA13 VAL 40 HB -0.33 0.04 0.21 -0.04 2.12 2.00 1bzfA13 VAL 40 HG13 -0.32 -0.03 -0.13 -0.04 0.97 0.45 1bzfA13 VAL 40 HG23 -0.32 0.03 -0.07 -0.04 0.95 0.55 1bzfA13 VAL 41 H -0.06 0.54 0.29 -0.55 8.24 8.45 1bzfA13 VAL 41 HA -0.07 0.27 0.93 -0.75 4.13 4.50 1bzfA13 VAL 41 HB 0.12 -0.18 -0.07 -0.04 2.12 1.95 1bzfA13 VAL 41 HG13 0.28 -0.01 -0.34 -0.04 0.97 0.86 1bzfA13 VAL 41 HG23 0.29 0.03 -0.06 -0.04 0.95 1.17 1bzfA13 GLY 42 H -0.08 0.06 -0.06 -0.55 8.43 7.81 1bzfA13 GLY 42 HA2 -0.09 0.23 0.72 -0.51 4.01 4.36 1bzfA13 GLY 42 HA3 -0.09 -0.20 0.50 -0.51 4.01 3.71 1bzfA13 ARG 43 H -0.12 0.21 0.23 -0.55 8.46 8.22 1bzfA13 ARG 43 HA -0.22 0.21 0.45 -0.75 4.34 4.02 1bzfA13 ARG 43 HB2 -0.24 0.06 0.12 -0.04 1.90 1.80 1bzfA13 ARG 43 HB3 -0.22 -0.02 0.07 -0.04 1.80 1.59 1bzfA13 ARG 43 HG2 -1.11 0.05 0.02 -0.04 1.67 0.59 1bzfA13 ARG 43 HG3 -0.70 -0.00 -0.02 -0.04 1.67 0.91 1bzfA13 ARG 43 HD2 -0.36 -0.02 -0.28 -0.04 3.22 2.52 1bzfA13 ARG 43 HD3 -0.83 0.06 -0.07 -0.04 3.22 2.34 1bzfA13 ARG 44 H -0.11 0.01 -0.00 -0.55 8.46 7.80 1bzfA13 ARG 44 HA -0.10 0.20 0.43 -0.75 4.34 4.11 1bzfA13 ARG 44 HB2 -0.09 -0.15 0.10 -0.04 1.90 1.73 1bzfA13 ARG 44 HB3 -0.09 0.10 0.02 -0.04 1.80 1.79 1bzfA13 ARG 44 HG2 -0.07 0.12 0.03 -0.04 1.67 1.70 1bzfA13 ARG 44 HG3 -0.08 -0.08 0.07 -0.04 1.67 1.53 1bzfA13 ARG 44 HD2 -0.06 0.02 0.02 -0.04 3.22 3.17 1bzfA13 ARG 44 HD3 -0.05 0.08 0.02 -0.04 3.22 3.23 1bzfA13 THR 45 H -0.10 -0.09 -0.42 -0.55 8.28 7.12 1bzfA13 THR 45 HA -0.28 0.18 0.48 -0.75 4.39 4.01 1bzfA13 THR 45 HB -0.07 0.03 -0.07 -0.04 4.32 4.16 1bzfA13 THR 45 HG23 -0.28 0.06 -0.09 -0.04 1.22 0.87 1bzfA13 TYR 46 H 0.03 0.20 -0.41 -0.55 8.29 7.56 1bzfA13 TYR 46 HA 0.35 0.08 0.35 -0.75 4.56 4.58 1bzfA13 TYR 46 HB2 0.02 0.12 0.03 -0.04 3.06 3.19 1bzfA13 TYR 46 HB3 -0.04 0.04 0.02 -0.04 2.98 2.96 1bzfA13 TYR 46 HD2 0.25 -0.01 -0.12 -0.04 7.15 7.23 1bzfA13 TYR 46 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.79 1bzfA13 GLU 47 H -0.05 0.16 -0.47 -0.55 8.60 7.70 1bzfA13 GLU 47 HA -0.05 0.15 0.54 -0.75 4.29 4.18 1bzfA13 GLU 47 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 1bzfA13 GLU 47 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.94 1bzfA13 GLU 47 HG2 0.14 0.05 -0.04 -0.04 2.34 2.45 1bzfA13 GLU 47 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1bzfA13 SER 48 H -0.25 0.07 -0.38 -0.55 8.46 7.35 1bzfA13 SER 48 HA -0.15 0.01 0.36 -0.75 4.49 3.95 1bzfA13 SER 48 HB2 -0.25 -0.05 -0.02 -0.04 3.95 3.59 1bzfA13 SER 48 HB3 -0.25 -0.03 0.12 -0.04 3.93 3.73 1bzfA13 PHE 49 H -0.41 0.09 -0.67 -0.55 8.34 6.79 1bzfA13 PHE 49 HA -0.10 -0.00 0.30 -0.75 4.62 4.07 1bzfA13 PHE 49 HB2 -0.24 0.14 -0.11 -0.04 3.15 2.90 1bzfA13 PHE 49 HB3 -0.12 -0.07 -0.12 -0.04 3.06 2.72 1bzfA13 PHE 49 HD2 -0.18 0.06 0.01 -0.04 7.28 7.13 1bzfA13 PHE 49 HE2 -0.06 -0.07 -0.14 -0.04 7.38 7.07 1bzfA13 PHE 49 HZ 0.03 -0.06 -0.12 -0.04 7.32 7.13 1bzfA13 PRO 50 HA 0.00 0.14 0.50 -0.51 4.44 4.58 1bzfA13 PRO 50 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1bzfA13 PRO 50 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1bzfA13 PRO 50 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1bzfA13 PRO 50 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1bzfA13 PRO 50 HD2 0.10 0.07 0.07 -0.04 3.68 3.87 1bzfA13 PRO 50 HD3 0.19 0.12 0.16 -0.04 3.65 4.08 1bzfA13 LYS 51 H 0.00 0.12 -0.07 -0.55 8.42 7.92 1bzfA13 LYS 51 HA -0.02 0.22 0.84 -0.75 4.32 4.61 1bzfA13 LYS 51 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 1bzfA13 LYS 51 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 1bzfA13 LYS 51 HG2 -0.02 -0.09 0.09 -0.04 1.46 1.40 1bzfA13 LYS 51 HG3 -0.03 0.08 0.13 -0.04 1.46 1.60 1bzfA13 LYS 51 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1bzfA13 LYS 51 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1bzfA13 LYS 51 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1bzfA13 LYS 51 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1bzfA13 ARG 52 H -0.08 0.19 -0.23 -0.55 8.46 7.79 1bzfA13 ARG 52 HA -0.16 -0.03 0.32 -0.75 4.34 3.72 1bzfA13 ARG 52 HB2 -0.86 -0.06 0.01 -0.04 1.90 0.95 1bzfA13 ARG 52 HB3 -0.34 0.01 -0.01 -0.04 1.80 1.42 1bzfA13 ARG 52 HG2 -0.16 -0.02 -0.00 -0.04 1.67 1.44 1bzfA13 ARG 52 HG3 -0.67 -0.07 -0.10 -0.04 1.67 0.78 1bzfA13 ARG 52 HD2 -0.18 0.19 -0.02 -0.04 3.22 3.18 1bzfA13 ARG 52 HD3 -0.09 -0.03 -0.18 -0.04 3.22 2.88 1bzfA13 PRO 53 HA 0.03 -0.05 0.33 -0.51 4.44 4.24 1bzfA13 PRO 53 HB2 0.04 0.14 0.02 -0.04 2.28 2.44 1bzfA13 PRO 53 HB3 0.22 -0.08 0.11 -0.04 2.02 2.23 1bzfA13 PRO 53 HG2 0.04 0.01 0.15 -0.04 2.03 2.19 1bzfA13 PRO 53 HG3 0.13 0.04 -0.07 -0.04 2.03 2.09 1bzfA13 PRO 53 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 1bzfA13 PRO 53 HD3 0.09 0.16 0.36 -0.04 3.65 4.22 1bzfA13 LEU 54 H -0.12 0.03 0.09 -0.55 8.37 7.83 1bzfA13 LEU 54 HA -0.09 0.16 0.58 -0.75 4.35 4.24 1bzfA13 LEU 54 HB2 -0.13 0.01 -0.00 -0.04 1.64 1.47 1bzfA13 LEU 54 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 1bzfA13 LEU 54 HG -0.47 -0.13 0.01 -0.04 1.64 1.02 1bzfA13 LEU 54 HD13 -0.43 -0.00 -0.06 -0.04 0.93 0.40 1bzfA13 LEU 54 HD23 -0.21 0.03 -0.08 -0.04 0.89 0.58 1bzfA13 PRO 55 HA -0.02 0.09 0.52 -0.51 4.44 4.51 1bzfA13 PRO 55 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 1bzfA13 PRO 55 HB3 -0.02 0.03 0.11 -0.04 2.02 2.11 1bzfA13 PRO 55 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1bzfA13 PRO 55 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1bzfA13 PRO 55 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 1bzfA13 PRO 55 HD3 -0.04 0.25 0.29 -0.04 3.65 4.10 1bzfA13 GLU 56 H -0.02 0.11 0.16 -0.55 8.60 8.30 1bzfA13 GLU 56 HA -0.02 -0.03 0.35 -0.75 4.29 3.84 1bzfA13 GLU 56 HB2 -0.03 0.28 0.09 -0.04 2.09 2.39 1bzfA13 GLU 56 HB3 -0.02 -0.05 0.22 -0.04 1.99 2.09 1bzfA13 GLU 56 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1bzfA13 GLU 56 HG3 -0.01 -0.08 -0.34 -0.04 2.34 1.86 1bzfA13 ARG 57 H -0.03 0.13 -0.28 -0.55 8.46 7.72 1bzfA13 ARG 57 HA -0.05 -0.08 0.50 -0.75 4.34 3.96 1bzfA13 ARG 57 HB2 -0.08 0.08 0.08 -0.04 1.90 1.94 1bzfA13 ARG 57 HB3 -0.07 0.15 -0.09 -0.04 1.80 1.75 1bzfA13 ARG 57 HG2 -0.06 0.05 -0.72 -0.04 1.67 0.90 1bzfA13 ARG 57 HG3 -0.08 -0.02 -0.30 -0.04 1.67 1.23 1bzfA13 ARG 57 HD2 -0.08 -0.13 -0.17 -0.04 3.22 2.80 1bzfA13 ARG 57 HD3 -0.10 -0.03 -0.26 -0.04 3.22 2.79 1bzfA13 THR 58 H -0.06 0.27 0.26 -0.55 8.28 8.20 1bzfA13 THR 58 HA -0.07 0.10 0.59 -0.75 4.39 4.26 1bzfA13 THR 58 HB -0.11 -0.07 0.10 -0.04 4.32 4.19 1bzfA13 THR 58 HG23 -0.17 -0.00 -0.01 -0.04 1.22 0.99 1bzfA13 ASN 59 H -0.08 0.11 0.17 -0.55 8.53 8.18 1bzfA13 ASN 59 HA -0.04 0.29 1.03 -0.75 4.76 5.29 1bzfA13 ASN 59 HB2 0.03 0.06 0.26 -0.04 2.88 3.19 1bzfA13 ASN 59 HB3 0.16 -0.02 0.07 -0.04 2.79 2.96 1bzfA13 ASN 59 HD21 -0.04 -0.17 -0.83 -0.04 7.03 5.95 1bzfA13 ASN 59 HD22 -0.07 0.05 -0.09 -0.04 7.74 7.58 1bzfA13 VAL 60 H -0.11 0.61 0.22 -0.55 8.24 8.41 1bzfA13 VAL 60 HA -0.20 0.19 0.80 -0.75 4.13 4.17 1bzfA13 VAL 60 HB -0.17 -0.04 0.09 -0.04 2.12 1.96 1bzfA13 VAL 60 HG13 -0.17 0.04 0.01 -0.04 0.97 0.80 1bzfA13 VAL 60 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.59 1bzfA13 VAL 61 H -0.20 0.37 0.26 -0.55 8.24 8.12 1bzfA13 VAL 61 HA -0.16 0.43 0.93 -0.75 4.13 4.57 1bzfA13 VAL 61 HB -0.22 -0.07 0.04 -0.04 2.12 1.82 1bzfA13 VAL 61 HG13 -0.21 -0.01 -0.30 -0.04 0.97 0.41 1bzfA13 VAL 61 HG23 -0.63 0.04 -0.39 -0.04 0.95 -0.07 1bzfA13 LEU 62 H -0.12 0.35 0.18 -0.55 8.37 8.24 1bzfA13 LEU 62 HA -0.15 0.28 0.78 -0.75 4.35 4.50 1bzfA13 LEU 62 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 1bzfA13 LEU 62 HB3 -0.04 -0.11 0.07 -0.04 1.64 1.52 1bzfA13 LEU 62 HG -0.03 0.03 -0.30 -0.04 1.64 1.31 1bzfA13 LEU 62 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.60 1bzfA13 LEU 62 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 1bzfA13 THR 63 H -0.27 0.58 0.30 -0.55 8.28 8.34 1bzfA13 THR 63 HA -0.04 0.04 0.82 -0.75 4.39 4.45 1bzfA13 THR 63 HB -0.12 -0.02 -0.14 -0.04 4.32 4.00 1bzfA13 THR 63 HG23 -0.22 0.06 0.00 -0.04 1.22 1.02 1bzfA13 HIS 64 H 0.10 0.13 0.10 -0.55 8.41 8.20 1bzfA13 HIS 64 HA 0.08 0.24 0.77 -0.75 4.63 4.96 1bzfA13 HIS 64 HB2 0.00 -0.03 0.05 -0.04 3.26 3.23 1bzfA13 HIS 64 HB3 0.01 -0.00 0.13 -0.04 3.20 3.30 1bzfA13 HIS 64 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 1bzfA13 HIS 64 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 1bzfA13 GLN 65 H 0.12 0.19 -0.48 -0.55 8.47 7.75 1bzfA13 GLN 65 HA 0.01 0.18 0.69 -0.75 4.36 4.48 1bzfA13 GLN 65 HB2 0.06 0.01 0.03 -0.04 2.15 2.21 1bzfA13 GLN 65 HB3 0.07 0.13 -0.12 -0.04 2.02 2.07 1bzfA13 GLN 65 HG2 0.07 -0.14 -0.02 -0.04 2.40 2.27 1bzfA13 GLN 65 HG3 0.10 -0.11 0.06 -0.04 2.39 2.39 1bzfA13 GLN 65 HE21 0.05 0.02 -0.07 -0.04 6.97 6.93 1bzfA13 GLN 65 HE22 0.03 0.05 -0.03 -0.04 7.69 7.71 1bzfA13 GLU 66 H -0.00 0.21 0.07 -0.55 8.60 8.32 1bzfA13 GLU 66 HA 0.07 0.20 0.58 -0.75 4.29 4.38 1bzfA13 GLU 66 HB2 -0.10 -0.03 0.10 -0.04 2.09 2.01 1bzfA13 GLU 66 HB3 -0.04 0.02 0.14 -0.04 1.99 2.07 1bzfA13 GLU 66 HG2 -0.14 0.04 0.06 -0.04 2.34 2.27 1bzfA13 GLU 66 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.18 1bzfA13 ASP 67 H 0.09 0.00 -0.83 -0.55 8.40 7.11 1bzfA13 ASP 67 HA 0.03 0.19 0.69 -0.75 4.63 4.79 1bzfA13 ASP 67 HB2 0.05 -0.06 -0.02 -0.04 2.71 2.64 1bzfA13 ASP 67 HB3 0.09 -0.05 -0.02 -0.04 2.70 2.68 1bzfA13 TYR 68 H 0.19 -0.02 -0.01 -0.55 8.29 7.90 1bzfA13 TYR 68 HA 0.02 0.10 0.43 -0.75 4.56 4.36 1bzfA13 TYR 68 HB2 0.02 -0.07 0.06 -0.04 3.06 3.03 1bzfA13 TYR 68 HB3 0.01 0.03 -0.04 -0.04 2.98 2.93 1bzfA13 TYR 68 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.98 1bzfA13 TYR 68 HE2 0.05 0.04 -0.11 -0.04 6.85 6.78 1bzfA13 GLN 69 H -1.06 0.15 -0.01 -0.55 8.47 7.00 1bzfA13 GLN 69 HA -0.09 0.10 0.59 -0.75 4.36 4.21 1bzfA13 GLN 69 HB2 -0.18 -0.02 0.05 -0.04 2.15 1.95 1bzfA13 GLN 69 HB3 -0.10 -0.01 -0.05 -0.04 2.02 1.82 1bzfA13 GLN 69 HG2 -0.03 0.11 -0.05 -0.04 2.40 2.38 1bzfA13 GLN 69 HG3 -0.06 0.11 -0.64 -0.04 2.39 1.76 1bzfA13 GLN 69 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1bzfA13 GLN 69 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.55 1bzfA13 ALA 70 H -0.06 0.15 -0.02 -0.55 8.40 7.92 1bzfA13 ALA 70 HA -0.00 0.14 0.65 -0.75 4.34 4.37 1bzfA13 ALA 70 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 1bzfA13 GLN 71 H 0.02 0.21 0.11 -0.55 8.47 8.26 1bzfA13 GLN 71 HA -0.01 0.01 0.57 -0.75 4.36 4.18 1bzfA13 GLN 71 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1bzfA13 GLN 71 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 1bzfA13 GLN 71 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 1bzfA13 GLN 71 HG3 -0.04 0.05 -0.02 -0.04 2.39 2.34 1bzfA13 GLN 71 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1bzfA13 GLN 71 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1bzfA13 GLY 72 H -0.01 0.11 0.22 -0.55 8.43 8.20 1bzfA13 GLY 72 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.79 1bzfA13 GLY 72 HA3 0.01 0.15 0.60 -0.51 4.01 4.26 1bzfA13 ALA 73 H -0.03 0.18 0.07 -0.55 8.40 8.08 1bzfA13 ALA 73 HA -0.07 0.05 0.62 -0.75 4.34 4.20 1bzfA13 ALA 73 HB3 -0.11 0.05 -0.16 -0.04 1.41 1.15 1bzfA13 VAL 74 H -0.16 0.29 0.08 -0.55 8.24 7.90 1bzfA13 VAL 74 HA -0.12 0.11 0.65 -0.75 4.13 4.02 1bzfA13 VAL 74 HB -0.30 -0.06 0.16 -0.04 2.12 1.89 1bzfA13 VAL 74 HG13 -0.31 0.00 -0.13 -0.04 0.97 0.49 1bzfA13 VAL 74 HG23 -0.37 0.01 -0.04 -0.04 0.95 0.52 1bzfA13 VAL 75 H -0.07 0.30 0.17 -0.55 8.24 8.10 1bzfA13 VAL 75 HA -0.15 0.04 0.62 -0.75 4.13 3.88 1bzfA13 VAL 75 HB 0.07 -0.01 0.22 -0.04 2.12 2.36 1bzfA13 VAL 75 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1bzfA13 VAL 75 HG23 -0.03 0.02 0.05 -0.04 0.95 0.94 1bzfA13 VAL 76 H -0.18 0.30 0.38 -0.55 8.24 8.19 1bzfA13 VAL 76 HA 0.02 0.14 0.73 -0.75 4.13 4.26 1bzfA13 VAL 76 HB -0.02 -0.14 0.05 -0.04 2.12 1.97 1bzfA13 VAL 76 HG13 -0.09 0.06 -0.14 -0.04 0.97 0.76 1bzfA13 VAL 76 HG23 -0.11 -0.01 -0.10 -0.04 0.95 0.69 1bzfA13 HIS 77 H 0.11 0.12 0.14 -0.55 8.41 8.24 1bzfA13 HIS 77 HA -0.01 0.22 0.88 -0.75 4.63 4.97 1bzfA13 HIS 77 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 1bzfA13 HIS 77 HB3 -0.07 -0.00 0.22 -0.04 3.20 3.31 1bzfA13 HIS 77 HD2 -0.02 0.06 -0.24 -0.04 6.97 6.72 1bzfA13 HIS 77 HE1 -0.00 0.07 -0.10 -0.04 7.75 7.67 1bzfA13 ASP 78 H 0.03 0.19 0.02 -0.55 8.40 8.09 1bzfA13 ASP 78 HA 0.04 0.15 0.50 -0.75 4.63 4.57 1bzfA13 ASP 78 HB2 0.06 0.24 -0.28 -0.04 2.71 2.69 1bzfA13 ASP 78 HB3 0.06 -0.22 -0.00 -0.04 2.70 2.50 1bzfA13 VAL 79 H -0.02 0.26 0.15 -0.55 8.24 8.08 1bzfA13 VAL 79 HA -0.10 0.12 0.45 -0.75 4.13 3.84 1bzfA13 VAL 79 HB -0.07 -0.00 0.10 -0.04 2.12 2.11 1bzfA13 VAL 79 HG13 -0.61 0.03 0.01 -0.04 0.97 0.36 1bzfA13 VAL 79 HG23 -0.32 0.02 0.06 -0.04 0.95 0.67 1bzfA13 ALA 80 H 0.08 0.07 -0.11 -0.55 8.40 7.89 1bzfA13 ALA 80 HA 0.30 0.17 0.46 -0.75 4.34 4.52 1bzfA13 ALA 80 HB3 0.09 0.03 0.04 -0.04 1.41 1.54 1bzfA13 ALA 81 H 0.09 0.04 -0.39 -0.55 8.40 7.59 1bzfA13 ALA 81 HA 0.10 0.12 0.41 -0.75 4.34 4.22 1bzfA13 ALA 81 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 1bzfA13 VAL 82 H 0.08 0.27 -0.31 -0.55 8.24 7.73 1bzfA13 VAL 82 HA -0.02 0.06 0.41 -0.75 4.13 3.82 1bzfA13 VAL 82 HB -0.00 0.16 0.08 -0.04 2.12 2.31 1bzfA13 VAL 82 HG13 -0.37 0.00 -0.05 -0.04 0.97 0.51 1bzfA13 VAL 82 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 1bzfA13 PHE 83 H 0.14 0.26 -0.33 -0.55 8.34 7.86 1bzfA13 PHE 83 HA 0.11 0.12 0.56 -0.75 4.62 4.66 1bzfA13 PHE 83 HB2 0.11 0.03 0.16 -0.04 3.15 3.42 1bzfA13 PHE 83 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 1bzfA13 PHE 83 HD2 0.12 -0.01 0.00 -0.04 7.28 7.36 1bzfA13 PHE 83 HE2 0.15 0.02 0.00 -0.04 7.38 7.51 1bzfA13 PHE 83 HZ 0.44 0.05 0.01 -0.04 7.32 7.79 1bzfA13 ALA 84 H 0.21 0.40 -0.18 -0.55 8.40 8.28 1bzfA13 ALA 84 HA 0.12 0.06 0.42 -0.75 4.34 4.19 1bzfA13 ALA 84 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1bzfA13 TYR 85 H 0.20 0.26 -0.49 -0.55 8.29 7.71 1bzfA13 TYR 85 HA 0.05 0.11 0.60 -0.75 4.56 4.56 1bzfA13 TYR 85 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 1bzfA13 TYR 85 HB3 -0.03 0.08 0.01 -0.04 2.98 3.00 1bzfA13 TYR 85 HD2 -0.04 0.02 -0.16 -0.04 7.15 6.93 1bzfA13 TYR 85 HE2 -0.18 -0.00 -0.04 -0.04 6.85 6.58 1bzfA13 ALA 86 H 0.18 0.18 -0.30 -0.55 8.40 7.91 1bzfA13 ALA 86 HA 0.15 0.09 0.49 -0.75 4.34 4.32 1bzfA13 ALA 86 HB3 0.13 0.03 0.09 -0.04 1.41 1.63 1bzfA13 LYS 87 H 0.13 0.42 -0.20 -0.55 8.42 8.22 1bzfA13 LYS 87 HA 0.07 0.08 0.32 -0.75 4.32 4.05 1bzfA13 LYS 87 HB2 0.04 -0.04 -0.01 -0.04 1.87 1.83 1bzfA13 LYS 87 HB3 0.09 0.00 0.07 -0.04 1.79 1.92 1bzfA13 LYS 87 HG2 0.10 0.05 0.10 -0.04 1.46 1.67 1bzfA13 LYS 87 HG3 0.03 0.03 -0.10 -0.04 1.46 1.38 1bzfA13 LYS 87 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 1bzfA13 LYS 87 HD3 0.06 -0.06 0.08 -0.04 1.68 1.72 1bzfA13 LYS 87 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 1bzfA13 LYS 87 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1bzfA13 GLN 88 H 0.01 0.14 -0.57 -0.55 8.47 7.50 1bzfA13 GLN 88 HA -0.04 0.02 0.40 -0.75 4.36 3.99 1bzfA13 GLN 88 HB2 -0.09 0.05 0.10 -0.04 2.15 2.17 1bzfA13 GLN 88 HB3 -0.10 0.09 -0.01 -0.04 2.02 1.95 1bzfA13 GLN 88 HG2 -0.11 -0.01 0.02 -0.04 2.40 2.25 1bzfA13 GLN 88 HG3 -0.07 -0.03 0.07 -0.04 2.39 2.32 1bzfA13 GLN 88 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.89 1bzfA13 GLN 88 HE22 -0.09 -0.05 -0.01 -0.04 7.69 7.50 1bzfA13 HIS 89 H 0.10 0.23 -0.64 -0.55 8.41 7.55 1bzfA13 HIS 89 HA -0.03 0.13 0.90 -0.75 4.63 4.87 1bzfA13 HIS 89 HB2 0.00 0.09 0.13 -0.04 3.26 3.44 1bzfA13 HIS 89 HB3 0.01 -0.13 0.05 -0.04 3.20 3.09 1bzfA13 HIS 89 HD2 -0.31 -0.03 -0.31 -0.04 6.97 6.28 1bzfA13 HIS 89 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1bzfA13 PRO 90 HA 0.04 0.18 0.50 -0.51 4.44 4.65 1bzfA13 PRO 90 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 1bzfA13 PRO 90 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1bzfA13 PRO 90 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 1bzfA13 PRO 90 HG3 -0.02 0.09 0.02 -0.04 2.03 2.08 1bzfA13 PRO 90 HD2 -0.09 -0.05 0.19 -0.04 3.68 3.69 1bzfA13 PRO 90 HD3 -0.08 0.41 -0.27 -0.04 3.65 3.67 1bzfA13 ASP 91 H 0.01 0.07 -0.10 -0.55 8.40 7.82 1bzfA13 ASP 91 HA 0.02 0.06 0.44 -0.75 4.63 4.39 1bzfA13 ASP 91 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.72 1bzfA13 ASP 91 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.65 1bzfA13 GLN 92 H 0.08 0.00 -0.50 -0.55 8.47 7.51 1bzfA13 GLN 92 HA 0.03 0.31 0.72 -0.75 4.36 4.66 1bzfA13 GLN 92 HB2 0.10 0.07 -0.03 -0.04 2.15 2.25 1bzfA13 GLN 92 HB3 0.03 -0.18 0.08 -0.04 2.02 1.90 1bzfA13 GLN 92 HG2 0.03 0.21 -0.35 -0.04 2.40 2.25 1bzfA13 GLN 92 HG3 0.10 -0.10 -0.22 -0.04 2.39 2.13 1bzfA13 GLN 92 HE21 -0.04 -0.04 -0.10 -0.04 6.97 6.75 1bzfA13 GLN 92 HE22 0.26 -0.01 -0.10 -0.04 7.69 7.80 1bzfA13 GLU 93 H 0.01 0.09 0.26 -0.55 8.60 8.41 1bzfA13 GLU 93 HA 0.04 0.21 0.84 -0.75 4.29 4.62 1bzfA13 GLU 93 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1bzfA13 GLU 93 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 1bzfA13 GLU 93 HG2 0.03 0.19 -0.53 -0.04 2.34 1.99 1bzfA13 GLU 93 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.19 1bzfA13 LEU 94 H 0.04 0.19 0.17 -0.55 8.37 8.23 1bzfA13 LEU 94 HA -0.07 0.13 0.79 -0.75 4.35 4.45 1bzfA13 LEU 94 HB2 -0.00 0.02 0.12 -0.04 1.64 1.73 1bzfA13 LEU 94 HB3 0.00 -0.01 0.16 -0.04 1.64 1.75 1bzfA13 LEU 94 HG -0.28 0.04 -0.06 -0.04 1.64 1.29 1bzfA13 LEU 94 HD13 -0.23 -0.00 -0.00 -0.04 0.93 0.66 1bzfA13 LEU 94 HD23 -0.49 -0.02 -0.06 -0.04 0.89 0.28 1bzfA13 VAL 95 H -0.12 0.39 0.35 -0.55 8.24 8.31 1bzfA13 VAL 95 HA -0.02 0.27 1.03 -0.75 4.13 4.66 1bzfA13 VAL 95 HB -0.07 -0.04 0.11 -0.04 2.12 2.07 1bzfA13 VAL 95 HG13 0.02 0.01 -0.17 -0.04 0.97 0.80 1bzfA13 VAL 95 HG23 -0.04 0.06 -0.27 -0.04 0.95 0.66 1bzfA13 ILE 96 H -0.10 0.70 0.34 -0.55 8.25 8.63 1bzfA13 ILE 96 HA -0.30 0.11 0.88 -0.75 4.18 4.12 1bzfA13 ILE 96 HB -0.66 -0.07 0.18 -0.04 1.89 1.30 1bzfA13 ILE 96 HG12 -0.44 0.10 -0.08 -0.04 1.49 1.03 1bzfA13 ILE 96 HG13 -0.84 0.02 -0.11 -0.04 1.21 0.23 1bzfA13 ILE 96 HG23 -0.71 -0.03 -0.24 -0.04 0.93 -0.08 1bzfA13 ILE 96 HD13 -0.66 0.01 -0.17 -0.04 0.88 0.02 1bzfA13 ALA 97 H -0.13 0.40 0.35 -0.55 8.40 8.47 1bzfA13 ALA 97 HA 0.37 0.42 0.94 -0.75 4.34 5.31 1bzfA13 ALA 97 HB3 0.31 0.02 0.05 -0.04 1.41 1.74 1bzfA13 GLY 98 H -0.37 0.25 0.29 -0.55 8.43 8.05 1bzfA13 GLY 98 HA2 -1.02 0.16 0.29 -0.51 4.01 2.93 1bzfA13 GLY 98 HA3 -0.15 0.08 0.55 -0.51 4.01 3.98 1bzfA13 GLY 99 H -0.15 -0.05 0.17 -0.55 8.43 7.86 1bzfA13 GLY 99 HA2 -0.07 0.30 0.37 -0.51 4.01 4.10 1bzfA13 GLY 99 HA3 -0.07 0.02 0.40 -0.51 4.01 3.85 1bzfA13 ALA 100 H 0.03 0.21 0.17 -0.55 8.40 8.27 1bzfA13 ALA 100 HA 0.33 0.17 0.48 -0.75 4.34 4.56 1bzfA13 ALA 100 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 1bzfA13 GLN 101 H -0.01 0.00 -0.14 -0.55 8.47 7.78 1bzfA13 GLN 101 HA 0.01 0.18 0.44 -0.75 4.36 4.25 1bzfA13 GLN 101 HB2 -0.03 -0.12 0.06 -0.04 2.15 2.02 1bzfA13 GLN 101 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.03 1bzfA13 GLN 101 HG2 -0.01 -0.08 0.00 -0.04 2.40 2.28 1bzfA13 GLN 101 HG3 -0.02 0.03 0.03 -0.04 2.39 2.38 1bzfA13 GLN 101 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 1bzfA13 GLN 101 HE22 -0.03 0.06 -0.01 -0.04 7.69 7.67 1bzfA13 ILE 102 H -0.09 -0.04 -0.53 -0.55 8.25 7.04 1bzfA13 ILE 102 HA 0.02 0.12 0.37 -0.75 4.18 3.93 1bzfA13 ILE 102 HB -0.39 0.06 -0.60 -0.04 1.89 0.92 1bzfA13 ILE 102 HG12 -0.12 -0.32 0.03 -0.04 1.49 1.05 1bzfA13 ILE 102 HG13 -0.14 0.18 0.22 -0.04 1.21 1.43 1bzfA13 ILE 102 HG23 -0.11 0.05 -0.18 -0.04 0.93 0.64 1bzfA13 ILE 102 HD13 -0.04 0.04 -0.10 -0.04 0.88 0.74 1bzfA13 PHE 103 H -0.10 0.26 -0.34 -0.55 8.34 7.61 1bzfA13 PHE 103 HA -0.02 0.12 0.27 -0.75 4.62 4.24 1bzfA13 PHE 103 HB2 -0.02 0.03 0.13 -0.04 3.15 3.25 1bzfA13 PHE 103 HB3 0.06 0.04 -0.10 -0.04 3.06 3.01 1bzfA13 PHE 103 HD2 -0.22 -0.06 -0.11 -0.04 7.28 6.84 1bzfA13 PHE 103 HE2 0.02 0.08 -0.16 -0.04 7.38 7.28 1bzfA13 PHE 103 HZ 0.25 0.38 -0.30 -0.04 7.32 7.61 1bzfA13 THR 104 H 0.18 0.36 -0.13 -0.55 8.28 8.15 1bzfA13 THR 104 HA 0.11 0.07 0.34 -0.75 4.39 4.15 1bzfA13 THR 104 HB 0.03 0.04 -0.04 -0.04 4.32 4.31 1bzfA13 THR 104 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1bzfA13 ALA 105 H 0.08 0.11 -0.94 -0.55 8.40 7.11 1bzfA13 ALA 105 HA -0.08 0.03 0.43 -0.75 4.34 3.97 1bzfA13 ALA 105 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1bzfA13 PHE 106 H 0.27 0.45 -0.35 -0.55 8.34 8.17 1bzfA13 PHE 106 HA 0.20 0.12 0.80 -0.75 4.62 4.99 1bzfA13 PHE 106 HB2 -0.01 0.10 0.01 -0.04 3.15 3.21 1bzfA13 PHE 106 HB3 0.19 0.03 0.05 -0.04 3.06 3.29 1bzfA13 PHE 106 HD2 0.02 0.12 -0.05 -0.04 7.28 7.34 1bzfA13 PHE 106 HE2 -0.65 -0.02 -0.06 -0.04 7.38 6.61 1bzfA13 PHE 106 HZ -0.25 -0.08 -0.01 -0.04 7.32 6.93 1bzfA13 LYS 107 H 0.23 0.21 -0.40 -0.55 8.42 7.91 1bzfA13 LYS 107 HA 0.16 0.07 0.35 -0.75 4.32 4.14 1bzfA13 LYS 107 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 1bzfA13 LYS 107 HB3 0.11 -0.02 -0.04 -0.04 1.79 1.80 1bzfA13 LYS 107 HG2 0.04 -0.08 0.11 -0.04 1.46 1.49 1bzfA13 LYS 107 HG3 0.08 -0.02 0.03 -0.04 1.46 1.50 1bzfA13 LYS 107 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1bzfA13 LYS 107 HD3 0.00 0.04 -0.51 -0.04 1.68 1.17 1bzfA13 LYS 107 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.82 1bzfA13 LYS 107 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1bzfA13 ASP 108 H 0.12 0.09 -0.42 -0.55 8.40 7.64 1bzfA13 ASP 108 HA 0.03 0.08 0.41 -0.75 4.63 4.40 1bzfA13 ASP 108 HB2 0.03 -0.01 0.04 -0.04 2.71 2.72 1bzfA13 ASP 108 HB3 0.06 0.00 -0.04 -0.04 2.70 2.68 1bzfA13 ASP 109 H 0.25 0.07 -0.40 -0.55 8.40 7.77 1bzfA13 ASP 109 HA 0.09 0.20 0.73 -0.75 4.63 4.90 1bzfA13 ASP 109 HB2 0.51 -0.04 0.09 -0.04 2.71 3.22 1bzfA13 ASP 109 HB3 0.12 0.06 0.17 -0.04 2.70 3.01 1bzfA13 VAL 110 H 0.13 0.25 -0.66 -0.55 8.24 7.41 1bzfA13 VAL 110 HA 0.38 0.07 0.58 -0.75 4.13 4.41 1bzfA13 VAL 110 HB -0.27 -0.03 -0.00 -0.04 2.12 1.78 1bzfA13 VAL 110 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 1bzfA13 VAL 110 HG23 -0.82 -0.06 -0.14 -0.04 0.95 -0.11 1bzfA13 ASP 111 H 0.21 0.11 0.06 -0.55 8.40 8.23 1bzfA13 ASP 111 HA 0.22 0.13 0.90 -0.75 4.63 5.12 1bzfA13 ASP 111 HB2 0.18 0.36 0.31 -0.04 2.71 3.52 1bzfA13 ASP 111 HB3 0.15 -0.12 0.11 -0.04 2.70 2.80 1bzfA13 THR 112 H 0.20 0.42 0.38 -0.55 8.28 8.73 1bzfA13 THR 112 HA 0.18 0.20 0.78 -0.75 4.39 4.80 1bzfA13 THR 112 HB 0.20 -0.09 0.19 -0.04 4.32 4.57 1bzfA13 THR 112 HG23 0.17 -0.01 0.14 -0.04 1.22 1.48 1bzfA13 LEU 113 H 0.19 0.37 0.13 -0.55 8.37 8.51 1bzfA13 LEU 113 HA 0.31 0.09 0.76 -0.75 4.35 4.76 1bzfA13 LEU 113 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.49 1bzfA13 LEU 113 HB3 0.08 -0.03 -0.06 -0.04 1.64 1.59 1bzfA13 LEU 113 HG -0.57 0.11 -0.89 -0.04 1.64 0.25 1bzfA13 LEU 113 HD13 -2.10 -0.01 -0.22 -0.04 0.93 -1.44 1bzfA13 LEU 113 HD23 -0.57 0.00 -0.09 -0.04 0.89 0.20 1bzfA13 LEU 114 H 0.33 0.40 0.00 -0.55 8.37 8.56 1bzfA13 LEU 114 HA 0.13 0.31 0.92 -0.75 4.35 4.95 1bzfA13 LEU 114 HB2 0.17 0.18 0.35 -0.04 1.64 2.30 1bzfA13 LEU 114 HB3 0.15 -0.04 0.04 -0.04 1.64 1.74 1bzfA13 LEU 114 HG 0.19 -0.13 -0.06 -0.04 1.64 1.60 1bzfA13 LEU 114 HD13 0.16 0.03 0.01 -0.04 0.93 1.08 1bzfA13 LEU 114 HD23 0.16 0.02 -0.04 -0.04 0.89 0.99 1bzfA13 VAL 115 H -0.08 0.48 0.28 -0.55 8.24 8.38 1bzfA13 VAL 115 HA -1.37 0.21 1.00 -0.75 4.13 3.22 1bzfA13 VAL 115 HB -0.50 -0.02 -0.08 -0.04 2.12 1.48 1bzfA13 VAL 115 HG13 -0.01 0.02 0.10 -0.04 0.97 1.03 1bzfA13 VAL 115 HG23 -0.28 -0.01 -0.09 -0.04 0.95 0.53 1bzfA13 THR 116 H -0.46 0.38 0.29 -0.55 8.28 7.94 1bzfA13 THR 116 HA -0.32 0.27 1.00 -0.75 4.39 4.59 1bzfA13 THR 116 HB -0.12 -0.10 0.25 -0.04 4.32 4.31 1bzfA13 THR 116 HG23 -0.54 -0.01 -0.18 -0.04 1.22 0.46 1bzfA13 ARG 117 H -0.20 0.36 0.26 -0.55 8.46 8.32 1bzfA13 ARG 117 HA -0.17 0.37 0.78 -0.75 4.34 4.57 1bzfA13 ARG 117 HB2 -0.12 -0.03 0.17 -0.04 1.90 1.88 1bzfA13 ARG 117 HB3 -0.12 -0.00 -0.02 -0.04 1.80 1.63 1bzfA13 ARG 117 HG2 -0.10 0.04 -0.10 -0.04 1.67 1.46 1bzfA13 ARG 117 HG3 -0.12 -0.03 -0.10 -0.04 1.67 1.38 1bzfA13 ARG 117 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1bzfA13 ARG 117 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.05 1bzfA13 LEU 118 H -0.24 0.07 0.36 -0.55 8.37 8.01 1bzfA13 LEU 118 HA -0.14 0.29 1.09 -0.75 4.35 4.84 1bzfA13 LEU 118 HB2 -0.59 -0.08 0.10 -0.04 1.64 1.03 1bzfA13 LEU 118 HB3 -0.23 0.07 0.02 -0.04 1.64 1.45 1bzfA13 LEU 118 HG -0.30 0.10 -0.12 -0.04 1.64 1.29 1bzfA13 LEU 118 HD13 -0.51 0.01 -0.43 -0.04 0.93 -0.04 1bzfA13 LEU 118 HD23 -1.15 -0.03 -0.12 -0.04 0.89 -0.45 1bzfA13 ALA 119 H -0.06 1.00 0.33 -0.55 8.40 9.12 1bzfA13 ALA 119 HA -0.08 0.01 0.48 -0.75 4.34 4.00 1bzfA13 ALA 119 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 1bzfA13 GLY 120 H -0.02 0.29 0.08 -0.55 8.43 8.24 1bzfA13 GLY 120 HA2 -0.18 -0.03 0.55 -0.51 4.01 3.84 1bzfA13 GLY 120 HA3 -0.07 0.04 0.36 -0.51 4.01 3.83 1bzfA13 SER 121 H -0.35 0.09 0.21 -0.55 8.46 7.86 1bzfA13 SER 121 HA -0.18 -0.01 0.51 -0.75 4.49 4.06 1bzfA13 SER 121 HB2 -0.14 0.06 0.10 -0.04 3.95 3.92 1bzfA13 SER 121 HB3 -0.22 -0.01 0.13 -0.04 3.93 3.79 1bzfA13 PHE 122 H 0.07 0.10 0.10 -0.55 8.34 8.06 1bzfA13 PHE 122 HA 0.12 0.14 0.72 -0.75 4.62 4.86 1bzfA13 PHE 122 HB2 0.48 -0.09 -0.02 -0.04 3.15 3.48 1bzfA13 PHE 122 HB3 0.37 0.05 -0.17 -0.04 3.06 3.27 1bzfA13 PHE 122 HD2 0.03 0.02 -0.13 -0.04 7.28 7.17 1bzfA13 PHE 122 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1bzfA13 PHE 122 HZ 0.08 -0.08 -0.12 -0.04 7.32 7.16 1bzfA13 GLU 123 H 0.17 0.17 0.08 -0.55 8.60 8.48 1bzfA13 GLU 123 HA 0.13 0.11 0.71 -0.75 4.29 4.49 1bzfA13 GLU 123 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 1bzfA13 GLU 123 HB3 0.06 0.07 0.04 -0.04 1.99 2.12 1bzfA13 GLU 123 HG2 0.05 -0.13 -0.15 -0.04 2.34 2.07 1bzfA13 GLU 123 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 1bzfA13 GLY 124 H 0.09 0.14 0.04 -0.55 8.43 8.15 1bzfA13 GLY 124 HA2 0.03 0.18 0.75 -0.51 4.01 4.47 1bzfA13 GLY 124 HA3 0.02 0.05 0.45 -0.51 4.01 4.02 1bzfA13 ASP 125 H -0.00 0.09 0.34 -0.55 8.40 8.27 1bzfA13 ASP 125 HA 0.01 0.21 0.78 -0.75 4.63 4.87 1bzfA13 ASP 125 HB2 -0.03 -0.17 0.08 -0.04 2.71 2.55 1bzfA13 ASP 125 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1bzfA13 THR 126 H -0.01 -0.03 0.26 -0.55 8.28 7.95 1bzfA13 THR 126 HA 0.01 0.17 0.79 -0.75 4.39 4.61 1bzfA13 THR 126 HB 0.00 -0.06 0.04 -0.04 4.32 4.26 1bzfA13 THR 126 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1bzfA13 LYS 127 H 0.04 0.12 0.20 -0.55 8.42 8.22 1bzfA13 LYS 127 HA 0.09 0.20 0.99 -0.75 4.32 4.84 1bzfA13 LYS 127 HB2 0.04 -0.08 0.05 -0.04 1.87 1.84 1bzfA13 LYS 127 HB3 0.06 0.09 0.20 -0.04 1.79 2.09 1bzfA13 LYS 127 HG2 0.07 0.15 -0.02 -0.04 1.46 1.62 1bzfA13 LYS 127 HG3 0.04 -0.07 -0.27 -0.04 1.46 1.12 1bzfA13 LYS 127 HD2 0.05 0.05 0.07 -0.04 1.69 1.82 1bzfA13 LYS 127 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.65 1bzfA13 LYS 127 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1bzfA13 LYS 127 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1bzfA13 MET 128 H 0.09 0.31 0.06 -0.55 8.47 8.38 1bzfA13 MET 128 HA 0.01 0.02 0.64 -0.75 4.52 4.43 1bzfA13 MET 128 HB2 0.18 0.02 -0.11 -0.04 2.15 2.20 1bzfA13 MET 128 HB3 0.11 0.04 -0.01 -0.04 2.03 2.13 1bzfA13 MET 128 HG2 0.03 0.00 -0.06 -0.04 2.63 2.56 1bzfA13 MET 128 HG3 -0.19 0.15 -0.02 -0.04 2.56 2.46 1bzfA13 MET 128 HE3 -1.43 0.00 -0.06 -0.04 2.10 0.57 1bzfA13 ILE 129 H -0.12 0.02 0.10 -0.55 8.25 7.71 1bzfA13 ILE 129 HA -0.01 0.12 0.43 -0.75 4.18 3.96 1bzfA13 ILE 129 HB -0.04 0.10 0.00 -0.04 1.89 1.90 1bzfA13 ILE 129 HG12 -0.20 -0.07 0.04 -0.04 1.49 1.21 1bzfA13 ILE 129 HG13 -0.21 0.00 -0.30 -0.04 1.21 0.66 1bzfA13 ILE 129 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1bzfA13 ILE 129 HD13 -0.05 0.00 -0.14 -0.04 0.88 0.65 1bzfA13 PRO 130 HA 0.07 0.10 0.48 -0.51 4.44 4.57 1bzfA13 PRO 130 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1bzfA13 PRO 130 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1bzfA13 PRO 130 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1bzfA13 PRO 130 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1bzfA13 PRO 130 HD2 -0.02 0.07 0.10 -0.04 3.68 3.79 1bzfA13 PRO 130 HD3 -0.00 0.11 0.19 -0.04 3.65 3.90 1bzfA13 LEU 131 H 0.03 0.23 0.13 -0.55 8.37 8.21 1bzfA13 LEU 131 HA -0.28 0.09 0.42 -0.75 4.35 3.82 1bzfA13 LEU 131 HB2 -0.70 -0.01 0.00 -0.04 1.64 0.89 1bzfA13 LEU 131 HB3 -1.05 0.04 -0.15 -0.04 1.64 0.44 1bzfA13 LEU 131 HG -0.38 0.02 -0.20 -0.04 1.64 1.04 1bzfA13 LEU 131 HD13 -0.79 0.00 -0.11 -0.04 0.93 -0.01 1bzfA13 LEU 131 HD23 -0.53 0.01 -0.13 -0.04 0.89 0.20 1bzfA13 ASN 132 H -0.22 0.19 0.03 -0.55 8.53 7.99 1bzfA13 ASN 132 HA -0.01 0.09 0.53 -0.75 4.76 4.61 1bzfA13 ASN 132 HB2 -0.06 0.05 0.09 -0.04 2.88 2.92 1bzfA13 ASN 132 HB3 -0.04 0.07 0.17 -0.04 2.79 2.94 1bzfA13 ASN 132 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1bzfA13 ASN 132 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1bzfA13 TRP 133 H 0.14 0.46 0.08 -0.55 7.97 8.09 1bzfA13 TRP 133 HA 0.15 0.10 0.32 -0.75 4.62 4.44 1bzfA13 TRP 133 HB2 -0.06 0.01 0.03 -0.04 3.23 3.17 1bzfA13 TRP 133 HB3 -0.18 0.01 0.04 -0.04 3.23 3.06 1bzfA13 TRP 133 HD1 -0.07 0.10 0.06 -0.04 7.22 7.26 1bzfA13 TRP 133 HE1 -0.10 -0.03 0.00 -0.04 10.20 10.03 1bzfA13 TRP 133 HE3 -1.03 -0.01 -0.07 -0.04 7.59 6.44 1bzfA13 TRP 133 HZ2 0.08 -0.00 -0.07 -0.04 7.44 7.40 1bzfA13 TRP 133 HZ3 -1.45 0.02 -0.08 -0.04 7.13 5.58 1bzfA13 TRP 133 HH2 -0.06 0.01 -0.10 -0.04 7.19 6.99 1bzfA13 ASP 134 H 0.15 0.03 -0.44 -0.55 8.40 7.60 1bzfA13 ASP 134 HA 0.14 0.11 0.44 -0.75 4.63 4.57 1bzfA13 ASP 134 HB2 0.06 -0.05 0.03 -0.04 2.71 2.71 1bzfA13 ASP 134 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 1bzfA13 ASP 135 H 0.08 0.15 -1.01 -0.55 8.40 7.07 1bzfA13 ASP 135 HA -0.10 0.18 0.77 -0.75 4.63 4.73 1bzfA13 ASP 135 HB2 -0.16 -0.09 -0.18 -0.04 2.71 2.24 1bzfA13 ASP 135 HB3 -0.52 0.06 0.05 -0.04 2.70 2.25 1bzfA13 PHE 136 H 0.22 0.32 0.01 -0.55 8.34 8.33 1bzfA13 PHE 136 HA 0.16 0.18 0.83 -0.75 4.62 5.04 1bzfA13 PHE 136 HB2 0.20 -0.03 -0.02 -0.04 3.15 3.26 1bzfA13 PHE 136 HB3 0.45 -0.11 0.02 -0.04 3.06 3.38 1bzfA13 PHE 136 HD2 -0.07 -0.04 -0.30 -0.04 7.28 6.83 1bzfA13 PHE 136 HE2 -0.20 0.06 -0.11 -0.04 7.38 7.09 1bzfA13 PHE 136 HZ -0.22 0.01 -0.18 -0.04 7.32 6.89 1bzfA13 THR 137 H 0.65 0.25 0.26 -0.55 8.28 8.88 1bzfA13 THR 137 HA 0.38 0.06 0.72 -0.75 4.39 4.79 1bzfA13 THR 137 HB 0.12 0.03 0.01 -0.04 4.32 4.44 1bzfA13 THR 137 HG23 0.02 -0.00 0.08 -0.04 1.22 1.27 1bzfA13 LYS 138 H -0.52 0.10 0.17 -0.55 8.42 7.61 1bzfA13 LYS 138 HA -1.24 0.11 0.62 -0.75 4.32 3.06 1bzfA13 LYS 138 HB2 -1.62 -0.02 0.11 -0.04 1.87 0.29 1bzfA13 LYS 138 HB3 -0.56 0.02 0.01 -0.04 1.79 1.22 1bzfA13 LYS 138 HG2 -0.54 -0.11 0.14 -0.04 1.46 0.91 1bzfA13 LYS 138 HG3 -1.19 -0.01 0.03 -0.04 1.46 0.25 1bzfA13 LYS 138 HD2 -0.28 0.01 -0.10 -0.04 1.69 1.28 1bzfA13 LYS 138 HD3 -0.21 0.00 -0.10 -0.04 1.68 1.33 1bzfA13 LYS 138 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1bzfA13 LYS 138 HE3 -0.29 -0.00 -0.02 -0.04 2.99 2.64 1bzfA13 VAL 139 H -0.34 0.19 0.39 -0.55 8.24 7.93 1bzfA13 VAL 139 HA -0.11 0.11 0.71 -0.75 4.13 4.09 1bzfA13 VAL 139 HB -0.03 -0.04 0.02 -0.04 2.12 2.03 1bzfA13 VAL 139 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.67 1bzfA13 VAL 139 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1bzfA13 SER 140 H -0.14 0.25 0.42 -0.55 8.46 8.45 1bzfA13 SER 140 HA -0.06 0.16 0.76 -0.75 4.49 4.60 1bzfA13 SER 140 HB2 -0.01 0.09 -0.14 -0.04 3.95 3.84 1bzfA13 SER 140 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1bzfA13 SER 141 H -0.03 0.22 0.09 -0.55 8.46 8.20 1bzfA13 SER 141 HA 0.01 0.22 0.71 -0.75 4.49 4.67 1bzfA13 SER 141 HB2 -0.05 0.06 -0.14 -0.04 3.95 3.77 1bzfA13 SER 141 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 1bzfA13 ARG 142 H 0.05 0.45 0.15 -0.55 8.46 8.56 1bzfA13 ARG 142 HA -0.00 0.14 0.83 -0.75 4.34 4.56 1bzfA13 ARG 142 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1bzfA13 ARG 142 HB3 0.09 -0.06 0.23 -0.04 1.80 2.01 1bzfA13 ARG 142 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.54 1bzfA13 ARG 142 HG3 -0.01 0.12 -0.11 -0.04 1.67 1.63 1bzfA13 ARG 142 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1bzfA13 ARG 142 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1bzfA13 THR 143 H -0.03 0.22 0.19 -0.55 8.28 8.10 1bzfA13 THR 143 HA -0.11 0.09 0.79 -0.75 4.39 4.41 1bzfA13 THR 143 HB -0.05 0.00 0.07 -0.04 4.32 4.29 1bzfA13 THR 143 HG23 -0.09 0.00 -0.06 -0.04 1.22 1.04 1bzfA13 VAL 144 H -0.24 0.45 0.32 -0.55 8.24 8.23 1bzfA13 VAL 144 HA -0.09 0.10 0.75 -0.75 4.13 4.13 1bzfA13 VAL 144 HB -0.08 0.06 -0.23 -0.04 2.12 1.84 1bzfA13 VAL 144 HG13 -0.61 0.02 0.02 -0.04 0.97 0.35 1bzfA13 VAL 144 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.73 1bzfA13 GLU 145 H -0.06 0.20 0.12 -0.55 8.60 8.31 1bzfA13 GLU 145 HA -0.06 0.06 0.96 -0.75 4.29 4.50 1bzfA13 GLU 145 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.16 1bzfA13 GLU 145 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 1bzfA13 GLU 145 HG2 -0.05 0.01 -0.04 -0.04 2.34 2.22 1bzfA13 GLU 145 HG3 -0.07 -0.11 -0.27 -0.04 2.34 1.86 1bzfA13 ASP 146 H 0.02 0.11 -0.01 -0.55 8.40 7.98 1bzfA13 ASP 146 HA 0.05 0.11 0.50 -0.75 4.63 4.53 1bzfA13 ASP 146 HB2 0.12 0.21 0.07 -0.04 2.71 3.07 1bzfA13 ASP 146 HB3 0.07 -0.06 0.00 -0.04 2.70 2.67 1bzfA13 THR 147 H 0.05 0.07 0.14 -0.55 8.28 7.99 1bzfA13 THR 147 HA 0.02 0.12 0.41 -0.75 4.39 4.19 1bzfA13 THR 147 HB 0.03 0.03 0.02 -0.04 4.32 4.36 1bzfA13 THR 147 HG23 0.03 0.01 0.06 -0.04 1.22 1.29 1bzfA13 ASN 148 H 0.05 -0.04 -0.07 -0.55 8.53 7.92 1bzfA13 ASN 148 HA 0.03 0.25 0.67 -0.75 4.76 4.95 1bzfA13 ASN 148 HB2 0.06 0.03 0.10 -0.04 2.88 3.02 1bzfA13 ASN 148 HB3 0.06 -0.26 0.01 -0.04 2.79 2.56 1bzfA13 ASN 148 HD21 0.07 -0.09 0.04 -0.04 7.03 7.01 1bzfA13 ASN 148 HD22 0.04 0.08 0.05 -0.04 7.74 7.87 1bzfA13 PRO 149 HA 0.00 0.18 0.44 -0.51 4.44 4.55 1bzfA13 PRO 149 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1bzfA13 PRO 149 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1bzfA13 PRO 149 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1bzfA13 PRO 149 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1bzfA13 PRO 149 HD2 0.02 0.01 0.22 -0.04 3.68 3.89 1bzfA13 PRO 149 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1bzfA13 ALA 150 H 0.03 0.12 -0.10 -0.55 8.40 7.91 1bzfA13 ALA 150 HA -0.01 0.18 0.53 -0.75 4.34 4.29 1bzfA13 ALA 150 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1bzfA13 LEU 151 H 0.07 0.05 -0.42 -0.55 8.37 7.52 1bzfA13 LEU 151 HA 0.07 0.15 0.53 -0.75 4.35 4.34 1bzfA13 LEU 151 HB2 0.07 -0.02 0.05 -0.04 1.64 1.71 1bzfA13 LEU 151 HB3 0.08 -0.01 0.19 -0.04 1.64 1.85 1bzfA13 LEU 151 HG 0.13 -0.07 -0.07 -0.04 1.64 1.58 1bzfA13 LEU 151 HD13 0.09 -0.02 0.07 -0.04 0.93 1.03 1bzfA13 LEU 151 HD23 0.08 0.02 0.03 -0.04 0.89 0.98 1bzfA13 THR 152 H 0.04 0.09 -0.91 -0.55 8.28 6.94 1bzfA13 THR 152 HA 0.04 0.07 0.73 -0.75 4.39 4.47 1bzfA13 THR 152 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 1bzfA13 THR 152 HG23 -0.08 0.05 0.07 -0.04 1.22 1.22 1bzfA13 HIS 153 H -0.32 0.50 0.40 -0.55 8.41 8.44 1bzfA13 HIS 153 HA -0.18 0.14 0.73 -0.75 4.63 4.56 1bzfA13 HIS 153 HB2 -0.36 0.06 -0.00 -0.04 3.26 2.92 1bzfA13 HIS 153 HB3 -0.25 -0.05 -0.14 -0.04 3.20 2.72 1bzfA13 HIS 153 HD2 -0.81 0.01 -0.23 -0.04 6.97 5.89 1bzfA13 HIS 153 HE1 -0.00 -0.06 -0.04 -0.04 7.75 7.60 1bzfA13 THR 154 H -0.19 0.44 0.31 -0.55 8.28 8.29 1bzfA13 THR 154 HA -0.23 0.23 0.98 -0.75 4.39 4.61 1bzfA13 THR 154 HB -0.10 -0.04 0.03 -0.04 4.32 4.18 1bzfA13 THR 154 HG23 -0.05 0.04 -0.34 -0.04 1.22 0.82 1bzfA13 TYR 155 H 0.02 0.61 0.21 -0.55 8.29 8.57 1bzfA13 TYR 155 HA -0.04 0.24 0.83 -0.75 4.56 4.84 1bzfA13 TYR 155 HB2 -0.09 -0.05 0.27 -0.04 3.06 3.15 1bzfA13 TYR 155 HB3 -0.04 0.04 0.03 -0.04 2.98 2.97 1bzfA13 TYR 155 HD2 -0.09 0.08 -0.07 -0.04 7.15 7.03 1bzfA13 TYR 155 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.72 1bzfA13 GLU 156 H 0.04 0.48 0.29 -0.55 8.60 8.86 1bzfA13 GLU 156 HA 0.11 0.03 0.65 -0.75 4.29 4.33 1bzfA13 GLU 156 HB2 0.29 -0.01 0.24 -0.04 2.09 2.57 1bzfA13 GLU 156 HB3 0.67 0.00 0.05 -0.04 1.99 2.68 1bzfA13 GLU 156 HG2 0.05 0.01 -0.01 -0.04 2.34 2.34 1bzfA13 GLU 156 HG3 0.12 -0.01 0.04 -0.04 2.34 2.44 1bzfA13 VAL 157 H 0.05 0.50 0.39 -0.55 8.24 8.64 1bzfA13 VAL 157 HA 0.25 0.18 0.97 -0.75 4.13 4.78 1bzfA13 VAL 157 HB 0.03 -0.12 0.24 -0.04 2.12 2.23 1bzfA13 VAL 157 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 1bzfA13 VAL 157 HG23 0.10 0.02 -0.15 -0.04 0.95 0.87 1bzfA13 TRP 158 H 0.50 0.34 0.23 -0.55 7.97 8.49 1bzfA13 TRP 158 HA 0.13 0.22 1.00 -0.75 4.62 5.21 1bzfA13 TRP 158 HB2 0.08 0.00 0.08 -0.04 3.23 3.35 1bzfA13 TRP 158 HB3 0.19 -0.04 0.03 -0.04 3.23 3.38 1bzfA13 TRP 158 HD1 0.16 0.13 -0.36 -0.04 7.22 7.10 1bzfA13 TRP 158 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 1bzfA13 TRP 158 HE3 0.33 -0.01 -0.37 -0.04 7.59 7.50 1bzfA13 TRP 158 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1bzfA13 TRP 158 HZ3 0.21 0.13 -0.11 -0.04 7.13 7.31 1bzfA13 TRP 158 HH2 0.04 0.01 -0.03 -0.04 7.19 7.17 1bzfA13 GLN 159 H 0.40 0.48 0.34 -0.55 8.47 9.15 1bzfA13 GLN 159 HA 0.27 0.12 0.79 -0.75 4.36 4.78 1bzfA13 GLN 159 HB2 0.14 -0.01 -0.05 -0.04 2.15 2.19 1bzfA13 GLN 159 HB3 0.15 0.09 -0.06 -0.04 2.02 2.15 1bzfA13 GLN 159 HG2 0.15 0.03 0.07 -0.04 2.40 2.61 1bzfA13 GLN 159 HG3 0.13 -0.06 -0.50 -0.04 2.39 1.92 1bzfA13 GLN 159 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.94 1bzfA13 GLN 159 HE22 0.10 0.02 -0.01 -0.04 7.69 7.76 1bzfA13 LYS 160 H 0.30 0.24 0.14 -0.55 8.42 8.54 1bzfA13 LYS 160 HA 0.04 0.10 0.62 -0.75 4.32 4.33 1bzfA13 LYS 160 HB2 0.26 0.14 0.26 -0.04 1.87 2.50 1bzfA13 LYS 160 HB3 0.09 -0.07 0.19 -0.04 1.79 1.95 1bzfA13 LYS 160 HG2 -0.14 -0.05 -0.09 -0.04 1.46 1.14 1bzfA13 LYS 160 HG3 -0.50 0.10 0.12 -0.04 1.46 1.14 1bzfA13 LYS 160 HD2 -0.12 -0.04 0.03 -0.04 1.69 1.52 1bzfA13 LYS 160 HD3 0.01 0.16 0.11 -0.04 1.68 1.93 1bzfA13 LYS 160 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1bzfA13 LYS 160 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1bzfA13 LYS 161 H -0.02 0.32 0.21 -0.55 8.42 8.38 1bzfA13 LYS 161 HA 0.02 0.07 0.62 -0.75 4.32 4.28 1bzfA13 LYS 161 HB2 0.08 0.09 -0.36 -0.04 1.87 1.64 1bzfA13 LYS 161 HB3 0.07 -0.02 -0.10 -0.04 1.79 1.70 1bzfA13 LYS 161 HG2 0.03 -0.08 -0.10 -0.04 1.46 1.26 1bzfA13 LYS 161 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1bzfA13 LYS 161 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1bzfA13 LYS 161 HD3 0.05 0.05 -0.08 -0.04 1.68 1.65 1bzfA13 LYS 161 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 1bzfA13 LYS 161 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1bzfA13 ALA 162 H 0.00 0.18 0.03 -0.55 8.40 8.06 1bzfA13 ALA 162 HA 0.00 0.15 0.34 -0.75 4.34 4.08 1bzfA13 ALA 162 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.33