============================================================================= 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 -0.817 3.983 -2.754 -99.200 -91.000 TRP 5 1.040 4.944 -0.973 -5.620 -99.200 -91.000 TRP6 5 1.020 4.891 0.741 -3.946 -99.200 -91.000 HIS 18 0.900 2.339 -16.467 -12.905 -99.200 -91.000 TRP 21 1.040 9.113 -11.864 -7.417 -99.200 -91.000 TRP6 21 1.020 8.746 -9.861 -8.680 -99.200 -91.000 HIS 22 0.900 7.495 -19.619 -5.328 -99.200 -91.000 HIS 28 0.900 5.052 -17.811 4.394 -99.200 -91.000 TYR 29 0.840 6.090 -7.494 5.627 -99.200 -91.000 PHE 30 1.000 -1.160 -9.371 0.496 -99.200 -91.000 TYR 46 0.840 -11.951 -11.111 -4.526 -99.200 -91.000 PHE 49 1.000 -5.750 -11.722 -3.391 -99.200 -91.000 HIS 64 0.900 -14.565 0.123 -14.721 -99.200 -91.000 TYR 68 0.840 -15.291 -9.955 -9.883 -99.200 -91.000 HIS 77 0.900 -19.280 -1.618 -8.030 -99.200 -91.000 PHE 83 1.000 -10.323 7.440 1.165 -99.200 -91.000 TYR 85 0.840 -16.451 -1.690 5.708 -99.200 -91.000 HIS 89 0.900 -15.584 -1.774 10.640 -99.200 -91.000 PHE 103 1.000 -0.798 -0.487 -5.726 -99.200 -91.000 PHE 106 1.000 -8.597 4.047 -2.731 -99.200 -91.000 PHE 122 1.000 13.233 -12.781 -10.996 -99.200 -91.000 TRP 133 1.040 9.538 6.734 -5.738 -99.200 -91.000 TRP6 133 1.020 8.916 5.250 -3.962 -99.200 -91.000 PHE 136 1.000 5.317 10.084 -1.122 -99.200 -91.000 HIS 153 0.900 13.423 -9.975 -0.205 -99.200 -91.000 TYR 155 0.840 10.216 -6.873 2.686 -99.200 -91.000 TRP 158 1.040 10.920 5.462 0.352 -99.200 -91.000 TRP6 158 1.020 12.405 7.160 -0.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzfA10 THR 1 HA 0.15 0.00 0.24 -0.75 4.39 4.03 1bzfA10 THR 1 HB 0.41 -0.13 0.03 -0.04 4.32 4.59 1bzfA10 THR 1 HG23 0.09 -0.03 -0.09 -0.04 1.22 1.15 1bzfA10 ALA 2 H 0.14 0.18 0.12 -0.55 8.40 8.28 1bzfA10 ALA 2 HA 0.26 0.10 1.10 -0.75 4.34 5.04 1bzfA10 ALA 2 HB3 0.13 0.01 0.15 -0.04 1.41 1.65 1bzfA10 PHE 3 H 0.56 0.32 0.25 -0.55 8.34 8.91 1bzfA10 PHE 3 HA 0.33 0.05 0.67 -0.75 4.62 4.92 1bzfA10 PHE 3 HB2 0.19 0.02 0.15 -0.04 3.15 3.46 1bzfA10 PHE 3 HB3 0.17 -0.01 -0.02 -0.04 3.06 3.15 1bzfA10 PHE 3 HD2 -0.23 -0.05 -0.14 -0.04 7.28 6.82 1bzfA10 PHE 3 HE2 0.15 0.03 -0.18 -0.04 7.38 7.34 1bzfA10 PHE 3 HZ 0.20 0.00 -0.68 -0.04 7.32 6.80 1bzfA10 LEU 4 H 0.59 0.27 0.21 -0.55 8.37 8.89 1bzfA10 LEU 4 HA 0.29 0.32 0.77 -0.75 4.35 4.98 1bzfA10 LEU 4 HB2 0.25 0.09 -0.19 -0.04 1.64 1.74 1bzfA10 LEU 4 HB3 0.31 0.03 0.12 -0.04 1.64 2.05 1bzfA10 LEU 4 HG 0.28 -0.06 -0.25 -0.04 1.64 1.56 1bzfA10 LEU 4 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 1bzfA10 LEU 4 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.97 1bzfA10 TRP 5 H -0.20 0.45 0.27 -0.55 7.97 7.94 1bzfA10 TRP 5 HA 0.23 0.20 0.86 -0.75 4.62 5.15 1bzfA10 TRP 5 HB2 0.08 0.00 -0.00 -0.04 3.23 3.27 1bzfA10 TRP 5 HB3 -0.24 0.03 -0.18 -0.04 3.23 2.79 1bzfA10 TRP 5 HD1 0.05 0.05 -0.27 -0.04 7.22 7.01 1bzfA10 TRP 5 HE1 0.08 0.00 -0.10 -0.04 10.20 10.14 1bzfA10 TRP 5 HE3 -0.06 -0.17 -0.21 -0.04 7.59 7.11 1bzfA10 TRP 5 HZ2 0.39 -0.01 -0.15 -0.04 7.44 7.63 1bzfA10 TRP 5 HZ3 0.11 -0.05 -0.29 -0.04 7.13 6.86 1bzfA10 TRP 5 HH2 -0.06 -0.03 -0.29 -0.04 7.19 6.77 1bzfA10 ALA 6 H 0.30 0.20 0.17 -0.55 8.40 8.52 1bzfA10 ALA 6 HA -0.01 0.06 0.87 -0.75 4.34 4.51 1bzfA10 ALA 6 HB3 0.33 0.01 0.10 -0.04 1.41 1.81 1bzfA10 GLN 7 H -0.07 0.33 0.32 -0.55 8.47 8.51 1bzfA10 GLN 7 HA 0.48 0.21 0.94 -0.75 4.36 5.24 1bzfA10 GLN 7 HB2 0.25 0.03 0.14 -0.04 2.15 2.54 1bzfA10 GLN 7 HB3 0.46 -0.08 -0.11 -0.04 2.02 2.25 1bzfA10 GLN 7 HG2 0.38 -0.03 -0.09 -0.04 2.40 2.61 1bzfA10 GLN 7 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.30 1bzfA10 GLN 7 HE21 0.07 -0.02 -0.11 -0.04 6.97 6.87 1bzfA10 GLN 7 HE22 0.26 -0.02 -0.08 -0.04 7.69 7.80 1bzfA10 ASP 8 H 0.21 0.19 0.22 -0.55 8.40 8.47 1bzfA10 ASP 8 HA -0.24 0.07 1.00 -0.75 4.63 4.71 1bzfA10 ASP 8 HB2 0.01 0.04 0.20 -0.04 2.71 2.92 1bzfA10 ASP 8 HB3 -0.30 0.10 0.05 -0.04 2.70 2.51 1bzfA10 ARG 9 H -0.07 0.45 0.23 -0.55 8.46 8.53 1bzfA10 ARG 9 HA -0.03 0.09 0.43 -0.75 4.34 4.09 1bzfA10 ARG 9 HB2 -0.03 0.01 0.09 -0.04 1.90 1.93 1bzfA10 ARG 9 HB3 -0.06 0.06 0.13 -0.04 1.80 1.90 1bzfA10 ARG 9 HG2 -0.05 0.04 0.10 -0.04 1.67 1.72 1bzfA10 ARG 9 HG3 -0.03 -0.04 -0.14 -0.04 1.67 1.42 1bzfA10 ARG 9 HD2 -0.06 0.02 0.07 -0.04 3.22 3.21 1bzfA10 ARG 9 HD3 -0.07 0.11 0.01 -0.04 3.22 3.23 1bzfA10 ASP 10 H 0.04 0.01 -0.44 -0.55 8.40 7.47 1bzfA10 ASP 10 HA 0.03 0.14 0.44 -0.75 4.63 4.49 1bzfA10 ASP 10 HB2 0.13 -0.01 0.05 -0.04 2.71 2.84 1bzfA10 ASP 10 HB3 0.08 0.05 0.11 -0.04 2.70 2.89 1bzfA10 GLY 11 H 0.07 0.28 -0.88 -0.55 8.43 7.35 1bzfA10 GLY 11 HA2 0.11 0.05 0.30 -0.51 4.01 3.96 1bzfA10 GLY 11 HA3 0.08 0.05 0.41 -0.51 4.01 4.04 1bzfA10 LEU 12 H 0.18 0.04 -0.09 -0.55 8.37 7.96 1bzfA10 LEU 12 HA 0.16 0.28 0.94 -0.75 4.35 4.97 1bzfA10 LEU 12 HB2 0.24 0.06 -0.07 -0.04 1.64 1.82 1bzfA10 LEU 12 HB3 0.47 -0.07 -0.04 -0.04 1.64 1.96 1bzfA10 LEU 12 HG 0.13 -0.16 0.25 -0.04 1.64 1.81 1bzfA10 LEU 12 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.91 1bzfA10 LEU 12 HD23 0.21 0.02 -0.28 -0.04 0.89 0.80 1bzfA10 ILE 13 H 0.14 0.18 0.33 -0.55 8.25 8.36 1bzfA10 ILE 13 HA 0.37 0.36 0.91 -0.75 4.18 5.06 1bzfA10 ILE 13 HB 0.23 -0.02 -0.04 -0.04 1.89 2.02 1bzfA10 ILE 13 HG12 0.11 0.13 -0.48 -0.04 1.49 1.21 1bzfA10 ILE 13 HG13 0.07 -0.04 -0.14 -0.04 1.21 1.06 1bzfA10 ILE 13 HG23 0.27 -0.03 -0.45 -0.04 0.93 0.68 1bzfA10 ILE 13 HD13 0.10 -0.02 -0.22 -0.04 0.88 0.70 1bzfA10 GLY 14 H 0.02 0.07 0.34 -0.55 8.43 8.31 1bzfA10 GLY 14 HA2 -0.26 0.23 0.60 -0.51 4.01 4.07 1bzfA10 GLY 14 HA3 -0.11 -0.01 0.30 -0.51 4.01 3.68 1bzfA10 LYS 15 H -0.25 0.59 -0.02 -0.55 8.42 8.18 1bzfA10 LYS 15 HA -0.13 -0.20 0.53 -0.75 4.32 3.76 1bzfA10 LYS 15 HB2 -0.12 0.11 -0.22 -0.04 1.87 1.60 1bzfA10 LYS 15 HB3 -0.17 0.10 -0.16 -0.04 1.79 1.51 1bzfA10 LYS 15 HG2 -0.06 -0.20 0.14 -0.04 1.46 1.30 1bzfA10 LYS 15 HG3 -0.01 0.22 0.15 -0.04 1.46 1.78 1bzfA10 LYS 15 HD2 -0.05 0.07 -0.24 -0.04 1.69 1.43 1bzfA10 LYS 15 HD3 -0.12 -0.04 -0.43 -0.04 1.68 1.05 1bzfA10 LYS 15 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.83 1bzfA10 LYS 15 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 1bzfA10 ASP 16 H -0.16 0.06 0.11 -0.55 8.40 7.86 1bzfA10 ASP 16 HA -0.17 0.01 0.33 -0.75 4.63 4.04 1bzfA10 ASP 16 HB2 -0.41 0.18 -0.43 -0.04 2.71 2.00 1bzfA10 ASP 16 HB3 -0.29 0.01 0.27 -0.04 2.70 2.66 1bzfA10 GLY 17 H -0.23 -0.08 -0.29 -0.55 8.43 7.29 1bzfA10 GLY 17 HA2 -0.17 -0.10 0.33 -0.51 4.01 3.57 1bzfA10 GLY 17 HA3 -0.17 0.18 0.61 -0.51 4.01 4.12 1bzfA10 HIS 18 H -0.57 0.40 -0.32 -0.55 8.41 7.38 1bzfA10 HIS 18 HA -0.18 0.10 0.52 -0.75 4.63 4.32 1bzfA10 HIS 18 HB2 -0.15 -0.09 0.17 -0.04 3.26 3.15 1bzfA10 HIS 18 HB3 -0.12 0.02 0.11 -0.04 3.20 3.17 1bzfA10 HIS 18 HD2 -0.08 -0.02 0.09 -0.04 6.97 6.91 1bzfA10 HIS 18 HE1 -0.10 -0.10 -0.12 -0.04 7.75 7.39 1bzfA10 LEU 19 H -0.09 0.09 0.14 -0.55 8.37 7.97 1bzfA10 LEU 19 HA -0.50 0.05 0.59 -0.75 4.35 3.74 1bzfA10 LEU 19 HB2 -0.42 0.01 0.12 -0.04 1.64 1.30 1bzfA10 LEU 19 HB3 -1.34 -0.08 0.03 -0.04 1.64 0.20 1bzfA10 LEU 19 HG -0.31 -0.02 -0.01 -0.04 1.64 1.26 1bzfA10 LEU 19 HD13 -0.15 -0.02 -0.00 -0.04 0.93 0.72 1bzfA10 LEU 19 HD23 -0.84 -0.01 0.03 -0.04 0.89 0.04 1bzfA10 PRO 20 HA -0.09 0.13 0.42 -0.51 4.44 4.39 1bzfA10 PRO 20 HB2 0.09 -0.03 -0.16 -0.04 2.28 2.15 1bzfA10 PRO 20 HB3 -0.01 0.11 -0.02 -0.04 2.02 2.05 1bzfA10 PRO 20 HG2 -0.09 -0.01 -0.13 -0.04 2.03 1.76 1bzfA10 PRO 20 HG3 -0.17 0.07 -0.21 -0.04 2.03 1.69 1bzfA10 PRO 20 HD2 -2.30 0.03 0.06 -0.04 3.68 1.44 1bzfA10 PRO 20 HD3 -0.75 0.08 -0.01 -0.04 3.65 2.93 1bzfA10 TRP 21 H -1.25 0.07 -0.11 -0.55 7.97 6.13 1bzfA10 TRP 21 HA -0.57 0.22 0.74 -0.75 4.62 4.25 1bzfA10 TRP 21 HB2 -0.61 -0.05 -0.06 -0.04 3.23 2.46 1bzfA10 TRP 21 HB3 -2.10 0.06 -0.13 -0.04 3.23 1.02 1bzfA10 TRP 21 HD1 -0.20 -0.16 -0.44 -0.04 7.22 6.37 1bzfA10 TRP 21 HE1 -0.13 0.00 -0.11 -0.04 10.20 9.92 1bzfA10 TRP 21 HE3 -0.26 0.01 -0.16 -0.04 7.59 7.13 1bzfA10 TRP 21 HZ2 -0.03 0.04 -0.25 -0.04 7.44 7.16 1bzfA10 TRP 21 HZ3 0.08 -0.06 -0.16 -0.04 7.13 6.94 1bzfA10 TRP 21 HH2 0.04 0.12 -0.26 -0.04 7.19 7.05 1bzfA10 HIS 22 H 0.15 0.16 -0.02 -0.55 8.41 8.15 1bzfA10 HIS 22 HA -0.02 0.21 0.82 -0.75 4.63 4.89 1bzfA10 HIS 22 HB2 -0.03 0.06 -0.08 -0.04 3.26 3.17 1bzfA10 HIS 22 HB3 0.02 -0.04 0.20 -0.04 3.20 3.35 1bzfA10 HIS 22 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 1bzfA10 HIS 22 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 1bzfA10 LEU 23 H 0.11 0.25 -0.17 -0.55 8.37 8.02 1bzfA10 LEU 23 HA -0.03 0.23 0.88 -0.75 4.35 4.68 1bzfA10 LEU 23 HB2 -0.02 0.06 -0.06 -0.04 1.64 1.57 1bzfA10 LEU 23 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 1bzfA10 LEU 23 HG -0.12 -0.33 -0.01 -0.04 1.64 1.14 1bzfA10 LEU 23 HD13 -0.10 0.05 0.04 -0.04 0.93 0.88 1bzfA10 LEU 23 HD23 -0.81 0.04 -0.07 -0.04 0.89 0.01 1bzfA10 PRO 24 HA -0.22 0.09 0.28 -0.51 4.44 4.09 1bzfA10 PRO 24 HB2 0.08 0.05 -0.06 -0.04 2.28 2.31 1bzfA10 PRO 24 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 1bzfA10 PRO 24 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 1bzfA10 PRO 24 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1bzfA10 PRO 24 HD2 -0.04 0.15 0.28 -0.04 3.68 4.02 1bzfA10 PRO 24 HD3 -0.44 0.15 -0.34 -0.04 3.65 2.97 1bzfA10 ASP 25 H 0.05 0.11 -0.36 -0.55 8.40 7.65 1bzfA10 ASP 25 HA 0.24 0.11 0.38 -0.75 4.63 4.61 1bzfA10 ASP 25 HB2 0.13 -0.01 0.06 -0.04 2.71 2.85 1bzfA10 ASP 25 HB3 0.16 0.02 -0.03 -0.04 2.70 2.81 1bzfA10 ASP 26 H 0.04 0.19 -0.17 -0.55 8.40 7.91 1bzfA10 ASP 26 HA 0.29 0.06 0.39 -0.75 4.63 4.61 1bzfA10 ASP 26 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.69 1bzfA10 ASP 26 HB3 0.08 0.10 0.09 -0.04 2.70 2.94 1bzfA10 LEU 27 H -0.00 0.35 -0.26 -0.55 8.37 7.91 1bzfA10 LEU 27 HA 0.03 0.05 0.36 -0.75 4.35 4.03 1bzfA10 LEU 27 HB2 -0.25 0.13 0.07 -0.04 1.64 1.55 1bzfA10 LEU 27 HB3 -0.17 0.01 0.03 -0.04 1.64 1.48 1bzfA10 LEU 27 HG -0.09 -0.00 -0.08 -0.04 1.64 1.43 1bzfA10 LEU 27 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 1bzfA10 LEU 27 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1bzfA10 HIS 28 H 0.09 0.30 -0.60 -0.55 8.41 7.66 1bzfA10 HIS 28 HA 0.09 0.10 0.64 -0.75 4.63 4.70 1bzfA10 HIS 28 HB2 0.10 0.14 0.16 -0.04 3.26 3.63 1bzfA10 HIS 28 HB3 0.08 -0.04 0.02 -0.04 3.20 3.22 1bzfA10 HIS 28 HD2 0.04 -0.05 -0.18 -0.04 6.97 6.73 1bzfA10 HIS 28 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 1bzfA10 TYR 29 H 0.31 0.36 -0.08 -0.55 8.29 8.33 1bzfA10 TYR 29 HA 0.05 0.06 0.45 -0.75 4.56 4.36 1bzfA10 TYR 29 HB2 0.05 0.01 0.07 -0.04 3.06 3.15 1bzfA10 TYR 29 HB3 0.14 0.07 0.06 -0.04 2.98 3.22 1bzfA10 TYR 29 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.06 1bzfA10 TYR 29 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 1bzfA10 PHE 30 H 0.30 0.34 -0.38 -0.55 8.34 8.04 1bzfA10 PHE 30 HA -0.02 0.09 0.32 -0.75 4.62 4.25 1bzfA10 PHE 30 HB2 0.09 0.02 0.04 -0.04 3.15 3.26 1bzfA10 PHE 30 HB3 0.04 0.08 0.00 -0.04 3.06 3.14 1bzfA10 PHE 30 HD2 0.07 -0.00 -0.16 -0.04 7.28 7.15 1bzfA10 PHE 30 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 1bzfA10 PHE 30 HZ 0.15 -0.05 -0.08 -0.04 7.32 7.30 1bzfA10 ARG 31 H 0.16 0.23 -0.31 -0.55 8.46 7.98 1bzfA10 ARG 31 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1bzfA10 ARG 31 HB2 0.10 0.01 0.09 -0.04 1.90 2.07 1bzfA10 ARG 31 HB3 0.07 0.09 0.02 -0.04 1.80 1.94 1bzfA10 ARG 31 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 1bzfA10 ARG 31 HG3 0.02 0.03 0.04 -0.04 1.67 1.71 1bzfA10 ARG 31 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1bzfA10 ARG 31 HD3 0.07 -0.01 0.01 -0.04 3.22 3.26 1bzfA10 ALA 32 H -0.09 0.19 -0.60 -0.55 8.40 7.35 1bzfA10 ALA 32 HA -0.09 0.05 0.53 -0.75 4.34 4.09 1bzfA10 ALA 32 HB3 -0.15 0.02 0.08 -0.04 1.41 1.33 1bzfA10 GLN 33 H -0.39 0.37 -0.32 -0.55 8.47 7.58 1bzfA10 GLN 33 HA -0.24 0.15 0.69 -0.75 4.36 4.21 1bzfA10 GLN 33 HB2 -0.48 0.07 0.10 -0.04 2.15 1.80 1bzfA10 GLN 33 HB3 -0.24 -0.03 0.17 -0.04 2.02 1.87 1bzfA10 GLN 33 HG2 -0.27 0.04 -0.05 -0.04 2.40 2.08 1bzfA10 GLN 33 HG3 -1.09 -0.02 -0.09 -0.04 2.39 1.15 1bzfA10 GLN 33 HE21 0.14 -0.03 -0.03 -0.04 6.97 7.01 1bzfA10 GLN 33 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1bzfA10 THR 34 H -0.22 0.04 -0.67 -0.55 8.28 6.89 1bzfA10 THR 34 HA -0.23 0.07 0.58 -0.75 4.39 4.06 1bzfA10 THR 34 HB -0.24 -0.09 -0.05 -0.04 4.32 3.90 1bzfA10 THR 34 HG23 -0.99 -0.04 -0.29 -0.04 1.22 -0.14 1bzfA10 VAL 35 H -0.13 0.10 0.03 -0.55 8.24 7.70 1bzfA10 VAL 35 HA -0.06 0.37 0.69 -0.75 4.13 4.38 1bzfA10 VAL 35 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 1bzfA10 VAL 35 HG13 -0.05 -0.01 0.15 -0.04 0.97 1.02 1bzfA10 VAL 35 HG23 -0.06 -0.03 0.14 -0.04 0.95 0.96 1bzfA10 GLY 36 H -0.03 0.21 0.26 -0.55 8.43 8.32 1bzfA10 GLY 36 HA2 -0.00 -0.07 0.30 -0.51 4.01 3.73 1bzfA10 GLY 36 HA3 -0.01 0.09 0.53 -0.51 4.01 4.11 1bzfA10 LYS 37 H -0.04 0.25 0.09 -0.55 8.42 8.17 1bzfA10 LYS 37 HA -0.00 -0.15 0.65 -0.75 4.32 4.06 1bzfA10 LYS 37 HB2 -0.08 0.08 -0.41 -0.04 1.87 1.43 1bzfA10 LYS 37 HB3 -0.05 -0.00 -0.13 -0.04 1.79 1.56 1bzfA10 LYS 37 HG2 -0.01 -0.06 0.09 -0.04 1.46 1.44 1bzfA10 LYS 37 HG3 -0.04 0.14 -0.66 -0.04 1.46 0.87 1bzfA10 LYS 37 HD2 -0.06 0.03 -0.31 -0.04 1.69 1.31 1bzfA10 LYS 37 HD3 -0.03 -0.05 -0.21 -0.04 1.68 1.35 1bzfA10 LYS 37 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1bzfA10 LYS 37 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.89 1bzfA10 ILE 38 H -0.02 0.66 0.30 -0.55 8.25 8.64 1bzfA10 ILE 38 HA -0.05 -0.03 0.78 -0.75 4.18 4.12 1bzfA10 ILE 38 HB -0.05 0.04 0.32 -0.04 1.89 2.16 1bzfA10 ILE 38 HG12 0.04 -0.05 -0.08 -0.04 1.49 1.36 1bzfA10 ILE 38 HG13 0.03 -0.05 0.02 -0.04 1.21 1.16 1bzfA10 ILE 38 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1bzfA10 ILE 38 HD13 0.10 0.01 -0.15 -0.04 0.88 0.80 1bzfA10 MET 39 H -0.07 0.21 0.32 -0.55 8.47 8.38 1bzfA10 MET 39 HA -0.07 0.13 0.68 -0.75 4.52 4.51 1bzfA10 MET 39 HB2 -0.08 0.05 0.15 -0.04 2.15 2.23 1bzfA10 MET 39 HB3 -0.04 0.13 0.34 -0.04 2.03 2.41 1bzfA10 MET 39 HG2 0.11 -0.06 -0.22 -0.04 2.63 2.41 1bzfA10 MET 39 HG3 -0.02 0.07 -0.01 -0.04 2.56 2.55 1bzfA10 MET 39 HE3 -0.11 -0.03 -0.06 -0.04 2.10 1.87 1bzfA10 VAL 40 H -0.10 0.57 0.43 -0.55 8.24 8.58 1bzfA10 VAL 40 HA -0.11 0.11 0.93 -0.75 4.13 4.31 1bzfA10 VAL 40 HB -0.29 0.01 0.23 -0.04 2.12 2.04 1bzfA10 VAL 40 HG13 -0.23 -0.02 -0.02 -0.04 0.97 0.66 1bzfA10 VAL 40 HG23 -0.26 0.02 -0.01 -0.04 0.95 0.66 1bzfA10 VAL 41 H -0.03 0.58 0.37 -0.55 8.24 8.60 1bzfA10 VAL 41 HA -0.06 0.23 0.91 -0.75 4.13 4.46 1bzfA10 VAL 41 HB 0.14 -0.21 -0.09 -0.04 2.12 1.92 1bzfA10 VAL 41 HG13 0.29 0.04 -0.28 -0.04 0.97 0.98 1bzfA10 VAL 41 HG23 0.33 0.03 -0.17 -0.04 0.95 1.10 1bzfA10 GLY 42 H -0.08 0.04 -0.11 -0.55 8.43 7.74 1bzfA10 GLY 42 HA2 -0.11 0.30 0.77 -0.51 4.01 4.46 1bzfA10 GLY 42 HA3 -0.12 -0.23 0.53 -0.51 4.01 3.69 1bzfA10 ARG 43 H -0.17 0.14 0.21 -0.55 8.46 8.08 1bzfA10 ARG 43 HA -0.30 0.25 0.57 -0.75 4.34 4.11 1bzfA10 ARG 43 HB2 -0.38 0.04 0.08 -0.04 1.90 1.60 1bzfA10 ARG 43 HB3 -0.29 -0.04 0.09 -0.04 1.80 1.52 1bzfA10 ARG 43 HG2 -0.77 0.03 -0.01 -0.04 1.67 0.88 1bzfA10 ARG 43 HG3 -1.65 0.05 -0.01 -0.04 1.67 0.01 1bzfA10 ARG 43 HD2 -0.54 0.04 -0.03 -0.04 3.22 2.65 1bzfA10 ARG 43 HD3 -0.34 -0.05 0.00 -0.04 3.22 2.79 1bzfA10 ARG 44 H -0.14 -0.02 0.09 -0.55 8.46 7.83 1bzfA10 ARG 44 HA -0.12 0.21 0.46 -0.75 4.34 4.13 1bzfA10 ARG 44 HB2 -0.10 -0.17 0.15 -0.04 1.90 1.74 1bzfA10 ARG 44 HB3 -0.11 0.12 0.03 -0.04 1.80 1.80 1bzfA10 ARG 44 HG2 -0.10 0.12 0.04 -0.04 1.67 1.69 1bzfA10 ARG 44 HG3 -0.10 -0.09 0.09 -0.04 1.67 1.53 1bzfA10 ARG 44 HD2 -0.06 0.05 0.04 -0.04 3.22 3.21 1bzfA10 ARG 44 HD3 -0.06 -0.10 0.07 -0.04 3.22 3.08 1bzfA10 THR 45 H -0.12 -0.11 -0.31 -0.55 8.28 7.19 1bzfA10 THR 45 HA -0.30 0.21 0.44 -0.75 4.39 3.98 1bzfA10 THR 45 HB -0.06 -0.02 -0.13 -0.04 4.32 4.06 1bzfA10 THR 45 HG23 -0.26 0.07 -0.10 -0.04 1.22 0.88 1bzfA10 TYR 46 H 0.03 0.04 -0.59 -0.55 8.29 7.22 1bzfA10 TYR 46 HA 0.36 0.09 0.31 -0.75 4.56 4.56 1bzfA10 TYR 46 HB2 0.02 0.22 0.07 -0.04 3.06 3.33 1bzfA10 TYR 46 HB3 -0.02 0.04 0.01 -0.04 2.98 2.97 1bzfA10 TYR 46 HD2 0.22 0.00 -0.15 -0.04 7.15 7.19 1bzfA10 TYR 46 HE2 0.07 0.00 -0.08 -0.04 6.85 6.80 1bzfA10 GLU 47 H -0.04 0.18 -0.43 -0.55 8.60 7.76 1bzfA10 GLU 47 HA -0.00 0.13 0.49 -0.75 4.29 4.16 1bzfA10 GLU 47 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.07 1bzfA10 GLU 47 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 1bzfA10 GLU 47 HG2 0.14 0.04 -0.03 -0.04 2.34 2.45 1bzfA10 GLU 47 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 1bzfA10 SER 48 H -0.29 0.06 -0.46 -0.55 8.46 7.22 1bzfA10 SER 48 HA -0.18 -0.01 0.32 -0.75 4.49 3.87 1bzfA10 SER 48 HB2 -0.32 -0.03 0.15 -0.04 3.95 3.71 1bzfA10 SER 48 HB3 -0.64 0.06 -0.01 -0.04 3.93 3.31 1bzfA10 PHE 49 H -0.52 0.10 -0.63 -0.55 8.34 6.74 1bzfA10 PHE 49 HA -0.12 -0.00 0.30 -0.75 4.62 4.04 1bzfA10 PHE 49 HB2 -0.26 0.11 -0.17 -0.04 3.15 2.79 1bzfA10 PHE 49 HB3 -0.14 -0.04 -0.12 -0.04 3.06 2.72 1bzfA10 PHE 49 HD2 -0.28 0.07 -0.00 -0.04 7.28 7.02 1bzfA10 PHE 49 HE2 -0.15 -0.09 -0.17 -0.04 7.38 6.94 1bzfA10 PHE 49 HZ 0.04 -0.06 -0.15 -0.04 7.32 7.11 1bzfA10 PRO 50 HA 0.00 0.13 0.49 -0.51 4.44 4.56 1bzfA10 PRO 50 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1bzfA10 PRO 50 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1bzfA10 PRO 50 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 1bzfA10 PRO 50 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1bzfA10 PRO 50 HD2 0.08 0.11 0.07 -0.04 3.68 3.89 1bzfA10 PRO 50 HD3 0.15 0.11 0.16 -0.04 3.65 4.03 1bzfA10 LYS 51 H -0.00 0.14 -0.01 -0.55 8.42 7.99 1bzfA10 LYS 51 HA -0.02 0.18 0.89 -0.75 4.32 4.62 1bzfA10 LYS 51 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 1bzfA10 LYS 51 HB3 -0.01 0.06 0.00 -0.04 1.79 1.79 1bzfA10 LYS 51 HG2 -0.01 0.12 -0.21 -0.04 1.46 1.33 1bzfA10 LYS 51 HG3 -0.00 -0.08 -0.16 -0.04 1.46 1.18 1bzfA10 LYS 51 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 1bzfA10 LYS 51 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1bzfA10 LYS 51 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1bzfA10 LYS 51 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1bzfA10 ARG 52 H -0.05 0.16 -0.03 -0.55 8.46 7.99 1bzfA10 ARG 52 HA -0.16 0.05 0.48 -0.75 4.34 3.96 1bzfA10 ARG 52 HB2 -0.14 -0.02 -0.01 -0.04 1.90 1.68 1bzfA10 ARG 52 HB3 -0.51 -0.07 0.00 -0.04 1.80 1.19 1bzfA10 ARG 52 HG2 -0.84 0.11 -0.01 -0.04 1.67 0.90 1bzfA10 ARG 52 HG3 -0.21 -0.08 -0.30 -0.04 1.67 1.03 1bzfA10 ARG 52 HD2 -0.04 0.16 -0.26 -0.04 3.22 3.04 1bzfA10 ARG 52 HD3 -0.06 -0.10 -0.33 -0.04 3.22 2.69 1bzfA10 PRO 53 HA -0.03 -0.04 0.31 -0.51 4.44 4.17 1bzfA10 PRO 53 HB2 0.04 0.09 -0.03 -0.04 2.28 2.33 1bzfA10 PRO 53 HB3 0.21 -0.08 0.05 -0.04 2.02 2.17 1bzfA10 PRO 53 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 1bzfA10 PRO 53 HG3 0.08 0.14 0.06 -0.04 2.03 2.28 1bzfA10 PRO 53 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1bzfA10 PRO 53 HD3 0.05 0.14 0.37 -0.04 3.65 4.17 1bzfA10 LEU 54 H -0.12 0.04 0.07 -0.55 8.37 7.80 1bzfA10 LEU 54 HA -0.12 0.18 0.62 -0.75 4.35 4.27 1bzfA10 LEU 54 HB2 -0.20 -0.06 0.05 -0.04 1.64 1.39 1bzfA10 LEU 54 HB3 -0.14 0.11 -0.04 -0.04 1.64 1.52 1bzfA10 LEU 54 HG -0.55 -0.10 -0.06 -0.04 1.64 0.89 1bzfA10 LEU 54 HD13 -0.84 -0.01 -0.06 -0.04 0.93 -0.02 1bzfA10 LEU 54 HD23 -0.19 0.04 -0.03 -0.04 0.89 0.66 1bzfA10 PRO 55 HA -0.02 0.10 0.48 -0.51 4.44 4.48 1bzfA10 PRO 55 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.25 1bzfA10 PRO 55 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1bzfA10 PRO 55 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1bzfA10 PRO 55 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1bzfA10 PRO 55 HD2 -0.05 0.04 0.18 -0.04 3.68 3.81 1bzfA10 PRO 55 HD3 -0.05 0.33 0.32 -0.04 3.65 4.21 1bzfA10 GLU 56 H -0.01 0.11 0.17 -0.55 8.60 8.32 1bzfA10 GLU 56 HA -0.01 -0.03 0.36 -0.75 4.29 3.86 1bzfA10 GLU 56 HB2 -0.03 0.27 0.08 -0.04 2.09 2.37 1bzfA10 GLU 56 HB3 -0.02 -0.05 0.22 -0.04 1.99 2.10 1bzfA10 GLU 56 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1bzfA10 GLU 56 HG3 -0.01 -0.07 -0.36 -0.04 2.34 1.85 1bzfA10 ARG 57 H -0.03 0.14 -0.20 -0.55 8.46 7.82 1bzfA10 ARG 57 HA -0.03 -0.03 0.47 -0.75 4.34 4.00 1bzfA10 ARG 57 HB2 -0.07 -0.04 0.21 -0.04 1.90 1.96 1bzfA10 ARG 57 HB3 -0.07 0.21 -0.08 -0.04 1.80 1.82 1bzfA10 ARG 57 HG2 -0.06 0.05 -0.72 -0.04 1.67 0.91 1bzfA10 ARG 57 HG3 -0.07 -0.01 -0.35 -0.04 1.67 1.19 1bzfA10 ARG 57 HD2 -0.10 -0.13 -0.17 -0.04 3.22 2.78 1bzfA10 ARG 57 HD3 -0.10 -0.01 -0.18 -0.04 3.22 2.89 1bzfA10 THR 58 H -0.05 0.32 0.36 -0.55 8.28 8.36 1bzfA10 THR 58 HA -0.05 0.16 0.91 -0.75 4.39 4.65 1bzfA10 THR 58 HB -0.09 -0.11 0.12 -0.04 4.32 4.21 1bzfA10 THR 58 HG23 -0.18 0.00 -0.05 -0.04 1.22 0.95 1bzfA10 ASN 59 H -0.08 0.13 0.15 -0.55 8.53 8.19 1bzfA10 ASN 59 HA -0.01 0.33 1.00 -0.75 4.76 5.33 1bzfA10 ASN 59 HB2 0.02 0.01 0.28 -0.04 2.88 3.15 1bzfA10 ASN 59 HB3 0.14 -0.05 0.06 -0.04 2.79 2.91 1bzfA10 ASN 59 HD21 -0.03 -0.11 -0.35 -0.04 7.03 6.51 1bzfA10 ASN 59 HD22 -0.06 0.23 -0.02 -0.04 7.74 7.85 1bzfA10 VAL 60 H -0.08 0.66 0.14 -0.55 8.24 8.41 1bzfA10 VAL 60 HA -0.18 0.31 0.97 -0.75 4.13 4.47 1bzfA10 VAL 60 HB -0.15 -0.05 0.17 -0.04 2.12 2.05 1bzfA10 VAL 60 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.65 1bzfA10 VAL 60 HG23 -0.25 0.01 -0.17 -0.04 0.95 0.49 1bzfA10 VAL 61 H -0.18 0.39 0.11 -0.55 8.24 8.02 1bzfA10 VAL 61 HA -0.13 0.34 0.75 -0.75 4.13 4.33 1bzfA10 VAL 61 HB -0.21 -0.04 0.09 -0.04 2.12 1.92 1bzfA10 VAL 61 HG13 -0.19 0.01 -0.30 -0.04 0.97 0.44 1bzfA10 VAL 61 HG23 -0.54 0.02 -0.16 -0.04 0.95 0.22 1bzfA10 LEU 62 H -0.12 0.48 0.29 -0.55 8.37 8.48 1bzfA10 LEU 62 HA -0.17 0.24 0.76 -0.75 4.35 4.44 1bzfA10 LEU 62 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.62 1bzfA10 LEU 62 HB3 -0.04 -0.11 0.13 -0.04 1.64 1.57 1bzfA10 LEU 62 HG -0.06 0.00 -0.34 -0.04 1.64 1.20 1bzfA10 LEU 62 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.57 1bzfA10 LEU 62 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1bzfA10 THR 63 H -0.37 0.65 0.22 -0.55 8.28 8.23 1bzfA10 THR 63 HA -0.23 0.02 0.83 -0.75 4.39 4.26 1bzfA10 THR 63 HB -0.25 -0.07 -0.16 -0.04 4.32 3.80 1bzfA10 THR 63 HG23 -0.27 0.06 -0.11 -0.04 1.22 0.85 1bzfA10 HIS 64 H -0.64 0.03 0.17 -0.55 8.41 7.42 1bzfA10 HIS 64 HA 0.11 0.25 0.76 -0.75 4.63 5.01 1bzfA10 HIS 64 HB2 0.03 0.05 0.05 -0.04 3.26 3.35 1bzfA10 HIS 64 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 1bzfA10 HIS 64 HD2 -0.03 0.02 0.03 -0.04 6.97 6.95 1bzfA10 HIS 64 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 1bzfA10 GLN 65 H -0.54 -0.09 0.09 -0.55 8.47 7.39 1bzfA10 GLN 65 HA 0.14 0.11 0.54 -0.75 4.36 4.39 1bzfA10 GLN 65 HB2 -0.06 0.01 0.15 -0.04 2.15 2.21 1bzfA10 GLN 65 HB3 -0.05 -0.06 0.16 -0.04 2.02 2.03 1bzfA10 GLN 65 HG2 0.05 -0.11 -0.08 -0.04 2.40 2.22 1bzfA10 GLN 65 HG3 0.08 0.08 0.06 -0.04 2.39 2.56 1bzfA10 GLN 65 HE21 0.08 -0.03 0.04 -0.04 6.97 7.01 1bzfA10 GLN 65 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 1bzfA10 GLU 66 H 0.06 0.18 0.16 -0.55 8.60 8.45 1bzfA10 GLU 66 HA 0.04 0.20 0.46 -0.75 4.29 4.23 1bzfA10 GLU 66 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1bzfA10 GLU 66 HB3 -0.08 0.04 0.18 -0.04 1.99 2.10 1bzfA10 GLU 66 HG2 -0.27 0.04 0.01 -0.04 2.34 2.08 1bzfA10 GLU 66 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 1bzfA10 ASP 67 H 0.07 0.00 -0.98 -0.55 8.40 6.94 1bzfA10 ASP 67 HA 0.02 0.21 0.74 -0.75 4.63 4.85 1bzfA10 ASP 67 HB2 0.06 -0.10 -0.00 -0.04 2.71 2.62 1bzfA10 ASP 67 HB3 0.05 0.03 -0.05 -0.04 2.70 2.68 1bzfA10 TYR 68 H 0.15 0.02 -0.01 -0.55 8.29 7.91 1bzfA10 TYR 68 HA -0.01 0.08 0.45 -0.75 4.56 4.32 1bzfA10 TYR 68 HB2 -0.05 -0.08 0.07 -0.04 3.06 2.96 1bzfA10 TYR 68 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.91 1bzfA10 TYR 68 HD2 -0.07 0.00 -0.12 -0.04 7.15 6.91 1bzfA10 TYR 68 HE2 -0.11 0.03 -0.09 -0.04 6.85 6.64 1bzfA10 GLN 69 H -0.79 0.15 0.02 -0.55 8.47 7.31 1bzfA10 GLN 69 HA -0.13 0.13 0.66 -0.75 4.36 4.27 1bzfA10 GLN 69 HB2 -0.17 -0.03 0.08 -0.04 2.15 2.00 1bzfA10 GLN 69 HB3 -0.10 -0.00 -0.05 -0.04 2.02 1.82 1bzfA10 GLN 69 HG2 -0.04 0.11 -0.22 -0.04 2.40 2.21 1bzfA10 GLN 69 HG3 -0.07 0.10 -0.75 -0.04 2.39 1.63 1bzfA10 GLN 69 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 1bzfA10 GLN 69 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 1bzfA10 ALA 70 H -0.18 0.15 -0.02 -0.55 8.40 7.80 1bzfA10 ALA 70 HA -0.17 0.11 0.64 -0.75 4.34 4.17 1bzfA10 ALA 70 HB3 -0.21 0.01 -0.06 -0.04 1.41 1.11 1bzfA10 GLN 71 H -0.04 0.18 0.13 -0.55 8.47 8.20 1bzfA10 GLN 71 HA -0.03 0.05 0.59 -0.75 4.36 4.21 1bzfA10 GLN 71 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 1bzfA10 GLN 71 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 1bzfA10 GLN 71 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.30 1bzfA10 GLN 71 HG3 -0.05 0.05 -0.04 -0.04 2.39 2.30 1bzfA10 GLN 71 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1bzfA10 GLN 71 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1bzfA10 GLY 72 H -0.01 0.11 0.20 -0.55 8.43 8.18 1bzfA10 GLY 72 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1bzfA10 GLY 72 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 1bzfA10 ALA 73 H -0.03 0.17 0.03 -0.55 8.40 8.03 1bzfA10 ALA 73 HA -0.04 0.07 0.61 -0.75 4.34 4.22 1bzfA10 ALA 73 HB3 -0.05 0.06 -0.18 -0.04 1.41 1.20 1bzfA10 VAL 74 H -0.14 0.42 0.23 -0.55 8.24 8.21 1bzfA10 VAL 74 HA -0.12 0.08 0.63 -0.75 4.13 3.97 1bzfA10 VAL 74 HB -0.30 -0.02 0.18 -0.04 2.12 1.94 1bzfA10 VAL 74 HG13 -0.32 -0.00 -0.13 -0.04 0.97 0.48 1bzfA10 VAL 74 HG23 -0.39 0.00 -0.02 -0.04 0.95 0.50 1bzfA10 VAL 75 H -0.06 0.29 0.20 -0.55 8.24 8.12 1bzfA10 VAL 75 HA -0.13 0.05 0.65 -0.75 4.13 3.94 1bzfA10 VAL 75 HB 0.04 -0.01 0.23 -0.04 2.12 2.34 1bzfA10 VAL 75 HG13 0.06 0.02 -0.09 -0.04 0.97 0.92 1bzfA10 VAL 75 HG23 -0.07 0.01 0.06 -0.04 0.95 0.90 1bzfA10 VAL 76 H -0.16 0.42 0.32 -0.55 8.24 8.28 1bzfA10 VAL 76 HA 0.04 0.13 0.74 -0.75 4.13 4.29 1bzfA10 VAL 76 HB -0.01 -0.17 0.04 -0.04 2.12 1.94 1bzfA10 VAL 76 HG13 -0.08 0.05 -0.20 -0.04 0.97 0.71 1bzfA10 VAL 76 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.67 1bzfA10 HIS 77 H 0.11 0.09 0.13 -0.55 8.41 8.20 1bzfA10 HIS 77 HA -0.01 0.27 0.81 -0.75 4.63 4.95 1bzfA10 HIS 77 HB2 0.01 -0.05 0.06 -0.04 3.26 3.24 1bzfA10 HIS 77 HB3 0.01 -0.01 0.24 -0.04 3.20 3.40 1bzfA10 HIS 77 HD2 -0.02 0.04 -0.40 -0.04 6.97 6.55 1bzfA10 HIS 77 HE1 -0.01 0.05 -0.19 -0.04 7.75 7.56 1bzfA10 ASP 78 H 0.03 0.19 0.03 -0.55 8.40 8.11 1bzfA10 ASP 78 HA 0.02 0.15 0.52 -0.75 4.63 4.58 1bzfA10 ASP 78 HB2 0.07 0.23 -0.26 -0.04 2.71 2.70 1bzfA10 ASP 78 HB3 0.06 -0.19 -0.00 -0.04 2.70 2.53 1bzfA10 VAL 79 H -0.02 0.25 0.13 -0.55 8.24 8.06 1bzfA10 VAL 79 HA -0.08 0.12 0.44 -0.75 4.13 3.86 1bzfA10 VAL 79 HB -0.01 0.01 0.07 -0.04 2.12 2.15 1bzfA10 VAL 79 HG13 -0.29 0.04 -0.06 -0.04 0.97 0.61 1bzfA10 VAL 79 HG23 -0.28 0.03 0.01 -0.04 0.95 0.66 1bzfA10 ALA 80 H 0.09 0.08 -0.11 -0.55 8.40 7.91 1bzfA10 ALA 80 HA 0.31 0.16 0.43 -0.75 4.34 4.48 1bzfA10 ALA 80 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 1bzfA10 ALA 81 H 0.09 0.03 -0.44 -0.55 8.40 7.54 1bzfA10 ALA 81 HA 0.10 0.11 0.40 -0.75 4.34 4.20 1bzfA10 ALA 81 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 1bzfA10 VAL 82 H 0.07 0.27 -0.29 -0.55 8.24 7.74 1bzfA10 VAL 82 HA -0.01 0.06 0.40 -0.75 4.13 3.83 1bzfA10 VAL 82 HB -0.04 0.13 0.09 -0.04 2.12 2.26 1bzfA10 VAL 82 HG13 -0.28 0.01 -0.06 -0.04 0.97 0.59 1bzfA10 VAL 82 HG23 0.07 0.04 0.00 -0.04 0.95 1.02 1bzfA10 PHE 83 H 0.12 0.31 -0.26 -0.55 8.34 7.96 1bzfA10 PHE 83 HA 0.11 0.10 0.44 -0.75 4.62 4.51 1bzfA10 PHE 83 HB2 0.11 0.02 0.14 -0.04 3.15 3.38 1bzfA10 PHE 83 HB3 0.09 0.01 -0.01 -0.04 3.06 3.11 1bzfA10 PHE 83 HD2 0.12 -0.01 -0.03 -0.04 7.28 7.32 1bzfA10 PHE 83 HE2 0.16 0.01 -0.04 -0.04 7.38 7.47 1bzfA10 PHE 83 HZ 0.38 0.05 -0.04 -0.04 7.32 7.68 1bzfA10 ALA 84 H 0.21 0.37 -0.30 -0.55 8.40 8.12 1bzfA10 ALA 84 HA 0.13 0.05 0.42 -0.75 4.34 4.18 1bzfA10 ALA 84 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1bzfA10 TYR 85 H 0.20 0.40 -0.26 -0.55 8.29 8.09 1bzfA10 TYR 85 HA 0.04 0.03 0.39 -0.75 4.56 4.27 1bzfA10 TYR 85 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 1bzfA10 TYR 85 HB3 -0.03 0.10 0.03 -0.04 2.98 3.03 1bzfA10 TYR 85 HD2 -0.07 0.02 -0.18 -0.04 7.15 6.88 1bzfA10 TYR 85 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.49 1bzfA10 ALA 86 H 0.18 0.30 -0.35 -0.55 8.40 7.98 1bzfA10 ALA 86 HA 0.13 0.06 0.33 -0.75 4.34 4.11 1bzfA10 ALA 86 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 1bzfA10 LYS 87 H 0.11 0.30 -0.46 -0.55 8.42 7.82 1bzfA10 LYS 87 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1bzfA10 LYS 87 HB2 0.07 0.16 0.17 -0.04 1.87 2.23 1bzfA10 LYS 87 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.70 1bzfA10 LYS 87 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 1bzfA10 LYS 87 HG3 0.12 0.14 0.04 -0.04 1.46 1.72 1bzfA10 LYS 87 HD2 0.10 -0.03 -0.07 -0.04 1.69 1.65 1bzfA10 LYS 87 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1bzfA10 LYS 87 HE2 0.06 0.01 -0.06 -0.04 2.99 2.96 1bzfA10 LYS 87 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 1bzfA10 GLN 88 H -0.00 0.35 -0.24 -0.55 8.47 8.03 1bzfA10 GLN 88 HA -0.04 0.01 0.41 -0.75 4.36 3.99 1bzfA10 GLN 88 HB2 -0.12 0.10 0.08 -0.04 2.15 2.17 1bzfA10 GLN 88 HB3 -0.05 -0.07 0.15 -0.04 2.02 2.00 1bzfA10 GLN 88 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.31 1bzfA10 GLN 88 HG3 -0.01 0.04 0.03 -0.04 2.39 2.41 1bzfA10 GLN 88 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1bzfA10 GLN 88 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 1bzfA10 HIS 89 H 0.06 0.28 -1.33 -0.55 8.41 6.88 1bzfA10 HIS 89 HA -0.06 0.05 0.73 -0.75 4.63 4.60 1bzfA10 HIS 89 HB2 -0.09 0.13 0.00 -0.04 3.26 3.26 1bzfA10 HIS 89 HB3 -0.01 -0.15 0.04 -0.04 3.20 3.03 1bzfA10 HIS 89 HD2 -0.00 -0.06 -0.05 -0.04 6.97 6.81 1bzfA10 HIS 89 HE1 -0.15 -0.07 -0.03 -0.04 7.75 7.46 1bzfA10 PRO 90 HA 0.03 0.20 0.54 -0.51 4.44 4.71 1bzfA10 PRO 90 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.22 1bzfA10 PRO 90 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1bzfA10 PRO 90 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.96 1bzfA10 PRO 90 HG3 -0.03 0.07 0.04 -0.04 2.03 2.08 1bzfA10 PRO 90 HD2 -0.10 -0.03 0.16 -0.04 3.68 3.67 1bzfA10 PRO 90 HD3 -0.09 0.23 -0.17 -0.04 3.65 3.58 1bzfA10 ASP 91 H -0.01 0.07 -0.08 -0.55 8.40 7.83 1bzfA10 ASP 91 HA 0.01 0.07 0.47 -0.75 4.63 4.43 1bzfA10 ASP 91 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.70 1bzfA10 ASP 91 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.63 1bzfA10 GLN 92 H 0.08 -0.00 -0.51 -0.55 8.47 7.50 1bzfA10 GLN 92 HA 0.04 0.34 0.68 -0.75 4.36 4.66 1bzfA10 GLN 92 HB2 0.11 0.09 -0.06 -0.04 2.15 2.25 1bzfA10 GLN 92 HB3 0.05 -0.16 0.01 -0.04 2.02 1.87 1bzfA10 GLN 92 HG2 0.06 0.10 -0.33 -0.04 2.40 2.19 1bzfA10 GLN 92 HG3 0.17 -0.08 -0.20 -0.04 2.39 2.24 1bzfA10 GLN 92 HE21 0.01 -0.09 -0.47 -0.04 6.97 6.38 1bzfA10 GLN 92 HE22 0.01 -0.05 -0.24 -0.04 7.69 7.37 1bzfA10 GLU 93 H 0.02 -0.01 0.26 -0.55 8.60 8.33 1bzfA10 GLU 93 HA 0.05 0.25 0.82 -0.75 4.29 4.65 1bzfA10 GLU 93 HB2 0.01 0.00 -0.01 -0.04 2.09 2.05 1bzfA10 GLU 93 HB3 0.03 -0.00 0.08 -0.04 1.99 2.05 1bzfA10 GLU 93 HG2 0.03 0.15 -0.55 -0.04 2.34 1.94 1bzfA10 GLU 93 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.22 1bzfA10 LEU 94 H 0.04 0.21 0.18 -0.55 8.37 8.25 1bzfA10 LEU 94 HA -0.07 0.17 0.97 -0.75 4.35 4.66 1bzfA10 LEU 94 HB2 0.00 0.02 0.06 -0.04 1.64 1.69 1bzfA10 LEU 94 HB3 0.00 0.00 0.15 -0.04 1.64 1.75 1bzfA10 LEU 94 HG -0.29 0.01 -0.08 -0.04 1.64 1.23 1bzfA10 LEU 94 HD13 -0.23 0.00 -0.00 -0.04 0.93 0.66 1bzfA10 LEU 94 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1bzfA10 VAL 95 H -0.12 0.40 0.32 -0.55 8.24 8.30 1bzfA10 VAL 95 HA -0.01 0.16 1.00 -0.75 4.13 4.52 1bzfA10 VAL 95 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 1bzfA10 VAL 95 HG13 0.01 0.06 -0.05 -0.04 0.97 0.96 1bzfA10 VAL 95 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.52 1bzfA10 ILE 96 H -0.07 0.49 0.22 -0.55 8.25 8.34 1bzfA10 ILE 96 HA -0.24 0.16 0.93 -0.75 4.18 4.28 1bzfA10 ILE 96 HB -0.49 -0.05 0.11 -0.04 1.89 1.42 1bzfA10 ILE 96 HG12 -0.37 -0.01 -0.13 -0.04 1.49 0.94 1bzfA10 ILE 96 HG13 -0.64 0.01 -0.11 -0.04 1.21 0.43 1bzfA10 ILE 96 HG23 -0.67 -0.03 -0.20 -0.04 0.93 -0.01 1bzfA10 ILE 96 HD13 -0.70 0.03 -0.16 -0.04 0.88 0.00 1bzfA10 ALA 97 H -0.09 0.42 0.39 -0.55 8.40 8.57 1bzfA10 ALA 97 HA 0.42 0.41 1.00 -0.75 4.34 5.42 1bzfA10 ALA 97 HB3 0.37 -0.01 0.04 -0.04 1.41 1.77 1bzfA10 GLY 98 H -0.35 0.21 0.30 -0.55 8.43 8.04 1bzfA10 GLY 98 HA2 -0.99 0.17 0.29 -0.51 4.01 2.97 1bzfA10 GLY 98 HA3 -0.14 0.08 0.57 -0.51 4.01 4.01 1bzfA10 GLY 99 H -0.18 -0.03 0.19 -0.55 8.43 7.87 1bzfA10 GLY 99 HA2 -0.09 0.30 0.37 -0.51 4.01 4.09 1bzfA10 GLY 99 HA3 -0.09 0.01 0.41 -0.51 4.01 3.82 1bzfA10 ALA 100 H 0.01 0.21 0.17 -0.55 8.40 8.24 1bzfA10 ALA 100 HA 0.31 0.17 0.47 -0.75 4.34 4.54 1bzfA10 ALA 100 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1bzfA10 GLN 101 H -0.02 0.01 -0.11 -0.55 8.47 7.81 1bzfA10 GLN 101 HA 0.01 0.18 0.45 -0.75 4.36 4.25 1bzfA10 GLN 101 HB2 -0.03 -0.11 0.06 -0.04 2.15 2.04 1bzfA10 GLN 101 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 1bzfA10 GLN 101 HG2 0.00 0.11 0.01 -0.04 2.40 2.48 1bzfA10 GLN 101 HG3 -0.00 -0.09 0.04 -0.04 2.39 2.30 1bzfA10 GLN 101 HE21 -0.02 -0.10 0.07 -0.04 6.97 6.88 1bzfA10 GLN 101 HE22 0.00 0.04 0.05 -0.04 7.69 7.74 1bzfA10 ILE 102 H -0.12 -0.05 -0.52 -0.55 8.25 7.01 1bzfA10 ILE 102 HA -0.04 0.11 0.37 -0.75 4.18 3.87 1bzfA10 ILE 102 HB -0.45 0.08 -0.57 -0.04 1.89 0.91 1bzfA10 ILE 102 HG12 -0.14 -0.30 0.09 -0.04 1.49 1.10 1bzfA10 ILE 102 HG13 -0.16 0.15 0.41 -0.04 1.21 1.57 1bzfA10 ILE 102 HG23 -0.08 0.04 -0.14 -0.04 0.93 0.71 1bzfA10 ILE 102 HD13 -0.06 0.04 -0.01 -0.04 0.88 0.80 1bzfA10 PHE 103 H -0.17 0.28 -0.35 -0.55 8.34 7.55 1bzfA10 PHE 103 HA -0.08 0.09 0.28 -0.75 4.62 4.16 1bzfA10 PHE 103 HB2 -0.04 0.06 0.11 -0.04 3.15 3.24 1bzfA10 PHE 103 HB3 0.12 0.03 -0.11 -0.04 3.06 3.06 1bzfA10 PHE 103 HD2 -0.46 -0.06 -0.09 -0.04 7.28 6.62 1bzfA10 PHE 103 HE2 -0.04 0.10 -0.21 -0.04 7.38 7.19 1bzfA10 PHE 103 HZ 0.20 0.40 -0.42 -0.04 7.32 7.46 1bzfA10 THR 104 H 0.16 0.33 -0.19 -0.55 8.28 8.04 1bzfA10 THR 104 HA 0.10 0.06 0.32 -0.75 4.39 4.11 1bzfA10 THR 104 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 1bzfA10 THR 104 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1bzfA10 ALA 105 H 0.07 0.14 -0.87 -0.55 8.40 7.19 1bzfA10 ALA 105 HA -0.07 0.04 0.44 -0.75 4.34 3.99 1bzfA10 ALA 105 HB3 -0.15 0.05 0.07 -0.04 1.41 1.33 1bzfA10 PHE 106 H 0.25 0.48 -0.09 -0.55 8.34 8.43 1bzfA10 PHE 106 HA 0.19 0.12 0.57 -0.75 4.62 4.74 1bzfA10 PHE 106 HB2 0.04 0.05 0.02 -0.04 3.15 3.22 1bzfA10 PHE 106 HB3 0.23 0.04 0.04 -0.04 3.06 3.32 1bzfA10 PHE 106 HD2 -0.01 0.11 -0.03 -0.04 7.28 7.32 1bzfA10 PHE 106 HE2 -0.57 -0.00 -0.05 -0.04 7.38 6.72 1bzfA10 PHE 106 HZ -0.25 -0.06 -0.03 -0.04 7.32 6.94 1bzfA10 LYS 107 H 0.24 0.20 -0.87 -0.55 8.42 7.44 1bzfA10 LYS 107 HA 0.05 0.03 0.35 -0.75 4.32 4.00 1bzfA10 LYS 107 HB2 0.12 0.03 0.02 -0.04 1.87 2.01 1bzfA10 LYS 107 HB3 0.04 0.10 -0.01 -0.04 1.79 1.88 1bzfA10 LYS 107 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.32 1bzfA10 LYS 107 HG3 -0.24 -0.04 -0.01 -0.04 1.46 1.14 1bzfA10 LYS 107 HD2 -0.15 -0.05 -0.05 -0.04 1.69 1.41 1bzfA10 LYS 107 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.50 1bzfA10 LYS 107 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 1bzfA10 LYS 107 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1bzfA10 ASP 108 H 0.12 0.20 -0.47 -0.55 8.40 7.71 1bzfA10 ASP 108 HA 0.04 0.09 0.44 -0.75 4.63 4.44 1bzfA10 ASP 108 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 1bzfA10 ASP 108 HB3 0.06 0.02 0.00 -0.04 2.70 2.74 1bzfA10 ASP 109 H 0.19 0.20 -1.08 -0.55 8.40 7.16 1bzfA10 ASP 109 HA 0.12 0.10 0.46 -0.75 4.63 4.55 1bzfA10 ASP 109 HB2 0.41 -0.08 -0.15 -0.04 2.71 2.85 1bzfA10 ASP 109 HB3 0.28 0.02 0.17 -0.04 2.70 3.13 1bzfA10 VAL 110 H 0.09 0.18 0.01 -0.55 8.24 7.97 1bzfA10 VAL 110 HA 0.26 0.12 0.62 -0.75 4.13 4.38 1bzfA10 VAL 110 HB -0.74 0.00 0.01 -0.04 2.12 1.35 1bzfA10 VAL 110 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.86 1bzfA10 VAL 110 HG23 -0.63 -0.04 -0.20 -0.04 0.95 0.03 1bzfA10 ASP 111 H 0.18 0.11 0.06 -0.55 8.40 8.20 1bzfA10 ASP 111 HA 0.27 0.10 0.87 -0.75 4.63 5.13 1bzfA10 ASP 111 HB2 0.16 0.13 -0.10 -0.04 2.71 2.86 1bzfA10 ASP 111 HB3 0.17 0.08 0.25 -0.04 2.70 3.16 1bzfA10 THR 112 H 0.19 0.45 0.35 -0.55 8.28 8.73 1bzfA10 THR 112 HA 0.20 0.40 0.97 -0.75 4.39 5.21 1bzfA10 THR 112 HB 0.19 -0.05 0.34 -0.04 4.32 4.76 1bzfA10 THR 112 HG23 0.17 0.03 0.00 -0.04 1.22 1.38 1bzfA10 LEU 113 H 0.17 0.30 0.02 -0.55 8.37 8.32 1bzfA10 LEU 113 HA 0.31 0.09 0.72 -0.75 4.35 4.71 1bzfA10 LEU 113 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 1bzfA10 LEU 113 HB3 0.09 -0.01 -0.08 -0.04 1.64 1.60 1bzfA10 LEU 113 HG -0.60 -0.00 -0.39 -0.04 1.64 0.61 1bzfA10 LEU 113 HD13 -2.21 0.00 -0.21 -0.04 0.93 -1.52 1bzfA10 LEU 113 HD23 -0.65 -0.00 -0.15 -0.04 0.89 0.05 1bzfA10 LEU 114 H 0.37 0.62 0.16 -0.55 8.37 8.98 1bzfA10 LEU 114 HA 0.16 0.30 0.89 -0.75 4.35 4.94 1bzfA10 LEU 114 HB2 0.19 0.17 0.36 -0.04 1.64 2.31 1bzfA10 LEU 114 HB3 0.16 -0.05 0.05 -0.04 1.64 1.75 1bzfA10 LEU 114 HG 0.21 -0.10 -0.16 -0.04 1.64 1.56 1bzfA10 LEU 114 HD13 0.18 0.02 -0.01 -0.04 0.93 1.07 1bzfA10 LEU 114 HD23 0.18 -0.02 0.00 -0.04 0.89 1.01 1bzfA10 VAL 115 H -0.08 0.41 0.30 -0.55 8.24 8.32 1bzfA10 VAL 115 HA -1.29 0.24 1.02 -0.75 4.13 3.34 1bzfA10 VAL 115 HB -0.64 -0.00 -0.16 -0.04 2.12 1.27 1bzfA10 VAL 115 HG13 -0.14 -0.00 0.03 -0.04 0.97 0.82 1bzfA10 VAL 115 HG23 -0.35 -0.00 -0.09 -0.04 0.95 0.46 1bzfA10 THR 116 H -0.47 0.37 0.28 -0.55 8.28 7.92 1bzfA10 THR 116 HA -0.35 0.27 1.02 -0.75 4.39 4.57 1bzfA10 THR 116 HB -0.18 -0.10 0.25 -0.04 4.32 4.25 1bzfA10 THR 116 HG23 -0.55 0.00 -0.17 -0.04 1.22 0.47 1bzfA10 ARG 117 H -0.22 0.38 0.25 -0.55 8.46 8.32 1bzfA10 ARG 117 HA -0.18 0.26 0.72 -0.75 4.34 4.38 1bzfA10 ARG 117 HB2 -0.14 -0.04 0.18 -0.04 1.90 1.86 1bzfA10 ARG 117 HB3 -0.12 0.00 -0.01 -0.04 1.80 1.62 1bzfA10 ARG 117 HG2 -0.13 0.04 -0.12 -0.04 1.67 1.42 1bzfA10 ARG 117 HG3 -0.15 0.02 -0.02 -0.04 1.67 1.48 1bzfA10 ARG 117 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.03 1bzfA10 ARG 117 HD3 -0.11 -0.01 -0.05 -0.04 3.22 3.02 1bzfA10 LEU 118 H -0.24 0.12 0.37 -0.55 8.37 8.07 1bzfA10 LEU 118 HA -0.16 0.26 1.05 -0.75 4.35 4.75 1bzfA10 LEU 118 HB2 -0.63 -0.05 0.11 -0.04 1.64 1.03 1bzfA10 LEU 118 HB3 -0.26 0.09 0.01 -0.04 1.64 1.44 1bzfA10 LEU 118 HG -0.34 0.08 -0.10 -0.04 1.64 1.24 1bzfA10 LEU 118 HD13 -0.63 -0.01 -0.36 -0.04 0.93 -0.11 1bzfA10 LEU 118 HD23 -1.21 -0.02 -0.11 -0.04 0.89 -0.50 1bzfA10 ALA 119 H -0.07 1.02 0.42 -0.55 8.40 9.23 1bzfA10 ALA 119 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 1bzfA10 ALA 119 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.45 1bzfA10 GLY 120 H -0.02 0.37 0.13 -0.55 8.43 8.37 1bzfA10 GLY 120 HA2 -0.16 -0.04 0.53 -0.51 4.01 3.83 1bzfA10 GLY 120 HA3 -0.06 0.00 0.36 -0.51 4.01 3.80 1bzfA10 SER 121 H -0.31 0.08 0.22 -0.55 8.46 7.90 1bzfA10 SER 121 HA -0.12 -0.01 0.52 -0.75 4.49 4.12 1bzfA10 SER 121 HB2 -0.10 -0.01 -0.02 -0.04 3.95 3.78 1bzfA10 SER 121 HB3 -0.11 0.05 0.09 -0.04 3.93 3.92 1bzfA10 PHE 122 H 0.12 0.12 0.11 -0.55 8.34 8.14 1bzfA10 PHE 122 HA 0.12 0.12 0.68 -0.75 4.62 4.78 1bzfA10 PHE 122 HB2 0.46 -0.09 -0.06 -0.04 3.15 3.42 1bzfA10 PHE 122 HB3 0.27 0.08 -0.14 -0.04 3.06 3.23 1bzfA10 PHE 122 HD2 0.12 -0.00 -0.14 -0.04 7.28 7.22 1bzfA10 PHE 122 HE2 0.02 0.00 -0.09 -0.04 7.38 7.28 1bzfA10 PHE 122 HZ 0.09 -0.09 -0.12 -0.04 7.32 7.16 1bzfA10 GLU 123 H 0.18 0.15 0.10 -0.55 8.60 8.48 1bzfA10 GLU 123 HA 0.11 0.10 0.63 -0.75 4.29 4.39 1bzfA10 GLU 123 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 1bzfA10 GLU 123 HB3 0.08 0.02 0.05 -0.04 1.99 2.09 1bzfA10 GLU 123 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1bzfA10 GLU 123 HG3 0.05 0.05 0.10 -0.04 2.34 2.50 1bzfA10 GLY 124 H 0.08 0.17 0.09 -0.55 8.43 8.22 1bzfA10 GLY 124 HA2 0.03 0.13 0.61 -0.51 4.01 4.27 1bzfA10 GLY 124 HA3 0.04 0.07 0.44 -0.51 4.01 4.05 1bzfA10 ASP 125 H -0.00 0.06 0.28 -0.55 8.40 8.19 1bzfA10 ASP 125 HA 0.01 0.21 0.77 -0.75 4.63 4.87 1bzfA10 ASP 125 HB2 -0.03 -0.14 0.05 -0.04 2.71 2.55 1bzfA10 ASP 125 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1bzfA10 THR 126 H -0.01 -0.03 0.21 -0.55 8.28 7.90 1bzfA10 THR 126 HA 0.01 0.15 0.79 -0.75 4.39 4.59 1bzfA10 THR 126 HB 0.00 -0.09 0.12 -0.04 4.32 4.32 1bzfA10 THR 126 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 1bzfA10 LYS 127 H 0.04 0.13 0.20 -0.55 8.42 8.23 1bzfA10 LYS 127 HA 0.09 0.25 0.93 -0.75 4.32 4.84 1bzfA10 LYS 127 HB2 0.04 -0.08 0.04 -0.04 1.87 1.84 1bzfA10 LYS 127 HB3 0.06 0.11 0.18 -0.04 1.79 2.10 1bzfA10 LYS 127 HG2 0.06 0.18 -0.03 -0.04 1.46 1.63 1bzfA10 LYS 127 HG3 0.04 -0.09 -0.24 -0.04 1.46 1.13 1bzfA10 LYS 127 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1bzfA10 LYS 127 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1bzfA10 LYS 127 HE2 0.05 0.01 0.04 -0.04 2.99 3.04 1bzfA10 LYS 127 HE3 0.05 0.12 0.05 -0.04 2.99 3.17 1bzfA10 MET 128 H 0.10 0.29 0.03 -0.55 8.47 8.35 1bzfA10 MET 128 HA 0.04 0.01 0.62 -0.75 4.52 4.43 1bzfA10 MET 128 HB2 0.20 0.01 -0.11 -0.04 2.15 2.21 1bzfA10 MET 128 HB3 0.12 0.09 -0.07 -0.04 2.03 2.13 1bzfA10 MET 128 HG2 -0.12 -0.08 -0.02 -0.04 2.63 2.37 1bzfA10 MET 128 HG3 0.12 0.03 -0.10 -0.04 2.56 2.56 1bzfA10 MET 128 HE3 -1.02 -0.02 -0.07 -0.04 2.10 0.95 1bzfA10 ILE 129 H -0.07 0.02 0.09 -0.55 8.25 7.74 1bzfA10 ILE 129 HA -0.01 0.10 0.36 -0.75 4.18 3.88 1bzfA10 ILE 129 HB -0.05 0.10 0.01 -0.04 1.89 1.91 1bzfA10 ILE 129 HG12 -0.14 -0.07 0.03 -0.04 1.49 1.26 1bzfA10 ILE 129 HG13 -0.21 -0.00 -0.30 -0.04 1.21 0.66 1bzfA10 ILE 129 HG23 0.01 -0.01 0.02 -0.04 0.93 0.90 1bzfA10 ILE 129 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 1bzfA10 PRO 130 HA 0.03 0.10 0.48 -0.51 4.44 4.54 1bzfA10 PRO 130 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1bzfA10 PRO 130 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 1bzfA10 PRO 130 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1bzfA10 PRO 130 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1bzfA10 PRO 130 HD2 -0.03 0.07 0.13 -0.04 3.68 3.81 1bzfA10 PRO 130 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1bzfA10 LEU 131 H -0.01 0.21 0.13 -0.55 8.37 8.16 1bzfA10 LEU 131 HA -0.30 0.13 0.63 -0.75 4.35 4.06 1bzfA10 LEU 131 HB2 -0.73 -0.01 0.02 -0.04 1.64 0.87 1bzfA10 LEU 131 HB3 -1.06 0.04 -0.16 -0.04 1.64 0.42 1bzfA10 LEU 131 HG -0.33 0.08 -0.28 -0.04 1.64 1.06 1bzfA10 LEU 131 HD13 -0.73 -0.00 -0.13 -0.04 0.93 0.02 1bzfA10 LEU 131 HD23 -0.50 0.01 -0.19 -0.04 0.89 0.17 1bzfA10 ASN 132 H -0.20 0.22 0.04 -0.55 8.53 8.04 1bzfA10 ASN 132 HA -0.01 0.08 0.51 -0.75 4.76 4.58 1bzfA10 ASN 132 HB2 -0.05 0.07 0.11 -0.04 2.88 2.97 1bzfA10 ASN 132 HB3 -0.03 0.05 0.21 -0.04 2.79 2.98 1bzfA10 ASN 132 HD21 -0.05 0.05 0.01 -0.04 7.03 7.00 1bzfA10 ASN 132 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 1bzfA10 TRP 133 H 0.12 0.43 0.17 -0.55 7.97 8.14 1bzfA10 TRP 133 HA 0.08 0.09 0.25 -0.75 4.62 4.29 1bzfA10 TRP 133 HB2 -0.16 -0.00 0.03 -0.04 3.23 3.05 1bzfA10 TRP 133 HB3 -0.54 0.02 0.01 -0.04 3.23 2.67 1bzfA10 TRP 133 HD1 -0.12 0.05 0.11 -0.04 7.22 7.22 1bzfA10 TRP 133 HE1 -0.09 -0.03 0.01 -0.04 10.20 10.05 1bzfA10 TRP 133 HE3 -1.57 -0.01 -0.09 -0.04 7.59 5.88 1bzfA10 TRP 133 HZ2 0.24 -0.00 -0.10 -0.04 7.44 7.54 1bzfA10 TRP 133 HZ3 -0.97 0.05 -0.07 -0.04 7.13 6.10 1bzfA10 TRP 133 HH2 0.09 0.03 -0.18 -0.04 7.19 7.08 1bzfA10 ASP 134 H 0.16 -0.01 -0.47 -0.55 8.40 7.53 1bzfA10 ASP 134 HA 0.17 0.10 0.40 -0.75 4.63 4.55 1bzfA10 ASP 134 HB2 0.09 -0.05 0.07 -0.04 2.71 2.77 1bzfA10 ASP 134 HB3 0.05 0.02 -0.04 -0.04 2.70 2.68 1bzfA10 ASP 135 H 0.04 0.26 -0.46 -0.55 8.40 7.69 1bzfA10 ASP 135 HA -0.13 0.15 0.69 -0.75 4.63 4.59 1bzfA10 ASP 135 HB2 -0.32 0.06 0.11 -0.04 2.71 2.52 1bzfA10 ASP 135 HB3 -0.52 0.01 0.22 -0.04 2.70 2.37 1bzfA10 PHE 136 H 0.22 0.40 -0.64 -0.55 8.34 7.77 1bzfA10 PHE 136 HA 0.20 0.18 0.75 -0.75 4.62 5.00 1bzfA10 PHE 136 HB2 0.28 0.02 -0.05 -0.04 3.15 3.36 1bzfA10 PHE 136 HB3 0.53 -0.15 0.01 -0.04 3.06 3.41 1bzfA10 PHE 136 HD2 -0.02 -0.01 -0.35 -0.04 7.28 6.85 1bzfA10 PHE 136 HE2 -0.17 -0.01 -0.15 -0.04 7.38 7.00 1bzfA10 PHE 136 HZ -0.21 -0.01 -0.14 -0.04 7.32 6.92 1bzfA10 THR 137 H 0.60 0.25 0.25 -0.55 8.28 8.84 1bzfA10 THR 137 HA 0.34 0.10 0.78 -0.75 4.39 4.86 1bzfA10 THR 137 HB 0.11 -0.00 0.00 -0.04 4.32 4.38 1bzfA10 THR 137 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1bzfA10 LYS 138 H -0.70 0.14 0.12 -0.55 8.42 7.43 1bzfA10 LYS 138 HA -1.15 0.10 0.61 -0.75 4.32 3.12 1bzfA10 LYS 138 HB2 -2.35 -0.03 0.08 -0.04 1.87 -0.47 1bzfA10 LYS 138 HB3 -0.70 0.01 0.11 -0.04 1.79 1.17 1bzfA10 LYS 138 HG2 -0.52 0.04 -0.16 -0.04 1.46 0.77 1bzfA10 LYS 138 HG3 -1.05 -0.05 -0.04 -0.04 1.46 0.29 1bzfA10 LYS 138 HD2 -0.31 0.01 -0.12 -0.04 1.69 1.24 1bzfA10 LYS 138 HD3 -0.22 -0.02 -0.18 -0.04 1.68 1.21 1bzfA10 LYS 138 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1bzfA10 LYS 138 HE3 -0.21 0.01 -0.03 -0.04 2.99 2.71 1bzfA10 VAL 139 H -0.25 0.41 0.44 -0.55 8.24 8.29 1bzfA10 VAL 139 HA -0.11 0.13 0.76 -0.75 4.13 4.16 1bzfA10 VAL 139 HB -0.03 -0.04 0.04 -0.04 2.12 2.06 1bzfA10 VAL 139 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1bzfA10 VAL 139 HG23 -0.02 0.06 0.09 -0.04 0.95 1.04 1bzfA10 SER 140 H -0.15 0.29 0.29 -0.55 8.46 8.33 1bzfA10 SER 140 HA -0.09 0.09 0.50 -0.75 4.49 4.25 1bzfA10 SER 140 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.91 1bzfA10 SER 140 HB3 -0.04 0.15 -0.14 -0.04 3.93 3.86 1bzfA10 SER 141 H -0.05 0.24 0.15 -0.55 8.46 8.25 1bzfA10 SER 141 HA -0.01 0.27 0.83 -0.75 4.49 4.83 1bzfA10 SER 141 HB2 -0.03 0.00 -0.17 -0.04 3.95 3.72 1bzfA10 SER 141 HB3 -0.07 -0.00 -0.15 -0.04 3.93 3.67 1bzfA10 ARG 142 H 0.04 0.60 0.23 -0.55 8.46 8.78 1bzfA10 ARG 142 HA -0.02 0.13 0.88 -0.75 4.34 4.57 1bzfA10 ARG 142 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 1bzfA10 ARG 142 HB3 0.02 -0.06 0.20 -0.04 1.80 1.93 1bzfA10 ARG 142 HG2 -0.04 0.09 -0.13 -0.04 1.67 1.55 1bzfA10 ARG 142 HG3 -0.04 0.00 0.06 -0.04 1.67 1.65 1bzfA10 ARG 142 HD2 -0.23 -0.02 -0.02 -0.04 3.22 2.91 1bzfA10 ARG 142 HD3 -0.10 -0.00 -0.03 -0.04 3.22 3.05 1bzfA10 THR 143 H -0.03 0.19 0.19 -0.55 8.28 8.07 1bzfA10 THR 143 HA -0.09 0.08 0.80 -0.75 4.39 4.43 1bzfA10 THR 143 HB -0.06 0.00 0.04 -0.04 4.32 4.27 1bzfA10 THR 143 HG23 -0.08 -0.00 -0.03 -0.04 1.22 1.07 1bzfA10 VAL 144 H -0.20 0.42 0.29 -0.55 8.24 8.20 1bzfA10 VAL 144 HA -0.09 0.07 0.67 -0.75 4.13 4.03 1bzfA10 VAL 144 HB -0.07 0.09 -0.23 -0.04 2.12 1.87 1bzfA10 VAL 144 HG13 -0.60 0.01 0.01 -0.04 0.97 0.35 1bzfA10 VAL 144 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1bzfA10 GLU 145 H -0.06 0.19 0.12 -0.55 8.60 8.30 1bzfA10 GLU 145 HA -0.06 0.07 0.95 -0.75 4.29 4.50 1bzfA10 GLU 145 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.15 1bzfA10 GLU 145 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 1bzfA10 GLU 145 HG2 -0.05 0.02 -0.03 -0.04 2.34 2.24 1bzfA10 GLU 145 HG3 -0.06 -0.09 -0.21 -0.04 2.34 1.94 1bzfA10 ASP 146 H 0.02 0.15 -0.02 -0.55 8.40 8.01 1bzfA10 ASP 146 HA 0.05 0.11 0.48 -0.75 4.63 4.51 1bzfA10 ASP 146 HB2 0.13 0.31 0.15 -0.04 2.71 3.25 1bzfA10 ASP 146 HB3 0.07 -0.05 0.02 -0.04 2.70 2.70 1bzfA10 THR 147 H 0.05 0.08 0.14 -0.55 8.28 8.00 1bzfA10 THR 147 HA 0.02 0.15 0.47 -0.75 4.39 4.28 1bzfA10 THR 147 HB 0.03 0.03 0.02 -0.04 4.32 4.36 1bzfA10 THR 147 HG23 0.03 0.01 0.04 -0.04 1.22 1.27 1bzfA10 ASN 148 H 0.05 0.00 -0.04 -0.55 8.53 7.99 1bzfA10 ASN 148 HA 0.03 0.29 0.82 -0.75 4.76 5.14 1bzfA10 ASN 148 HB2 0.05 0.05 0.04 -0.04 2.88 2.98 1bzfA10 ASN 148 HB3 0.06 -0.13 0.07 -0.04 2.79 2.76 1bzfA10 ASN 148 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 1bzfA10 ASN 148 HD22 0.03 0.02 0.03 -0.04 7.74 7.79 1bzfA10 PRO 149 HA 0.00 0.12 0.28 -0.51 4.44 4.34 1bzfA10 PRO 149 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1bzfA10 PRO 149 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1bzfA10 PRO 149 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1bzfA10 PRO 149 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1bzfA10 PRO 149 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 1bzfA10 PRO 149 HD3 0.01 0.28 0.19 -0.04 3.65 4.09 1bzfA10 ALA 150 H 0.02 0.14 -0.19 -0.55 8.40 7.83 1bzfA10 ALA 150 HA -0.01 0.08 0.36 -0.75 4.34 4.02 1bzfA10 ALA 150 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 1bzfA10 LEU 151 H 0.06 0.18 -0.51 -0.55 8.37 7.56 1bzfA10 LEU 151 HA 0.06 0.07 0.46 -0.75 4.35 4.19 1bzfA10 LEU 151 HB2 0.07 0.09 0.15 -0.04 1.64 1.90 1bzfA10 LEU 151 HB3 0.08 -0.06 0.23 -0.04 1.64 1.84 1bzfA10 LEU 151 HG 0.12 -0.06 -0.03 -0.04 1.64 1.62 1bzfA10 LEU 151 HD13 0.08 -0.03 0.09 -0.04 0.93 1.03 1bzfA10 LEU 151 HD23 0.08 0.02 0.00 -0.04 0.89 0.95 1bzfA10 THR 152 H 0.03 0.24 -0.90 -0.55 8.28 7.11 1bzfA10 THR 152 HA 0.03 0.03 0.87 -0.75 4.39 4.57 1bzfA10 THR 152 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 1bzfA10 THR 152 HG23 -0.07 0.02 0.04 -0.04 1.22 1.17 1bzfA10 HIS 153 H -0.31 0.48 0.41 -0.55 8.41 8.44 1bzfA10 HIS 153 HA -0.18 0.16 0.83 -0.75 4.63 4.69 1bzfA10 HIS 153 HB2 -0.36 0.05 -0.01 -0.04 3.26 2.90 1bzfA10 HIS 153 HB3 -0.27 -0.07 -0.15 -0.04 3.20 2.67 1bzfA10 HIS 153 HD2 -0.87 0.01 -0.23 -0.04 6.97 5.84 1bzfA10 HIS 153 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.62 1bzfA10 THR 154 H -0.18 0.43 0.31 -0.55 8.28 8.29 1bzfA10 THR 154 HA -0.20 0.18 1.01 -0.75 4.39 4.64 1bzfA10 THR 154 HB -0.11 -0.04 0.04 -0.04 4.32 4.17 1bzfA10 THR 154 HG23 -0.06 0.00 -0.26 -0.04 1.22 0.86 1bzfA10 TYR 155 H 0.06 0.79 0.27 -0.55 8.29 8.85 1bzfA10 TYR 155 HA -0.05 0.18 0.82 -0.75 4.56 4.75 1bzfA10 TYR 155 HB2 -0.11 -0.03 0.30 -0.04 3.06 3.18 1bzfA10 TYR 155 HB3 -0.07 0.06 0.06 -0.04 2.98 2.98 1bzfA10 TYR 155 HD2 -0.10 0.10 -0.05 -0.04 7.15 7.05 1bzfA10 TYR 155 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 1bzfA10 GLU 156 H -0.01 0.52 0.38 -0.55 8.60 8.95 1bzfA10 GLU 156 HA 0.06 0.03 0.68 -0.75 4.29 4.31 1bzfA10 GLU 156 HB2 0.11 0.04 0.24 -0.04 2.09 2.44 1bzfA10 GLU 156 HB3 0.55 0.00 0.03 -0.04 1.99 2.53 1bzfA10 GLU 156 HG2 0.09 0.00 -0.02 -0.04 2.34 2.37 1bzfA10 GLU 156 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1bzfA10 VAL 157 H 0.01 0.31 0.31 -0.55 8.24 8.32 1bzfA10 VAL 157 HA 0.26 0.18 0.91 -0.75 4.13 4.73 1bzfA10 VAL 157 HB 0.03 -0.00 0.23 -0.04 2.12 2.34 1bzfA10 VAL 157 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.98 1bzfA10 VAL 157 HG23 0.10 0.05 -0.25 -0.04 0.95 0.80 1bzfA10 TRP 158 H 0.59 0.37 0.13 -0.55 7.97 8.50 1bzfA10 TRP 158 HA 0.16 0.19 0.95 -0.75 4.62 5.17 1bzfA10 TRP 158 HB2 0.20 -0.02 0.08 -0.04 3.23 3.45 1bzfA10 TRP 158 HB3 0.29 -0.04 0.02 -0.04 3.23 3.46 1bzfA10 TRP 158 HD1 0.20 0.11 -0.20 -0.04 7.22 7.29 1bzfA10 TRP 158 HE1 -0.11 -0.03 -0.08 -0.04 10.20 9.93 1bzfA10 TRP 158 HE3 0.37 -0.01 -0.44 -0.04 7.59 7.47 1bzfA10 TRP 158 HZ2 -0.17 -0.01 -0.05 -0.04 7.44 7.18 1bzfA10 TRP 158 HZ3 0.20 0.18 -0.10 -0.04 7.13 7.37 1bzfA10 TRP 158 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 1bzfA10 GLN 159 H 0.45 0.25 0.33 -0.55 8.47 8.96 1bzfA10 GLN 159 HA 0.29 0.31 0.85 -0.75 4.36 5.06 1bzfA10 GLN 159 HB2 0.16 -0.03 0.02 -0.04 2.15 2.26 1bzfA10 GLN 159 HB3 0.16 0.08 -0.00 -0.04 2.02 2.21 1bzfA10 GLN 159 HG2 0.17 0.05 0.06 -0.04 2.40 2.64 1bzfA10 GLN 159 HG3 0.14 -0.06 -0.47 -0.04 2.39 1.96 1bzfA10 GLN 159 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1bzfA10 GLN 159 HE22 0.11 0.02 -0.01 -0.04 7.69 7.77 1bzfA10 LYS 160 H 0.30 0.19 0.23 -0.55 8.42 8.59 1bzfA10 LYS 160 HA -0.00 0.14 0.63 -0.75 4.32 4.34 1bzfA10 LYS 160 HB2 0.25 0.07 0.27 -0.04 1.87 2.42 1bzfA10 LYS 160 HB3 0.10 -0.06 0.19 -0.04 1.79 1.98 1bzfA10 LYS 160 HG2 -0.07 -0.07 -0.17 -0.04 1.46 1.12 1bzfA10 LYS 160 HG3 -0.33 0.11 0.13 -0.04 1.46 1.33 1bzfA10 LYS 160 HD2 0.03 0.22 0.09 -0.04 1.69 1.99 1bzfA10 LYS 160 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 1bzfA10 LYS 160 HE2 -0.08 -0.07 -0.03 -0.04 2.99 2.77 1bzfA10 LYS 160 HE3 -0.20 0.02 0.02 -0.04 2.99 2.79 1bzfA10 LYS 161 H -0.06 0.33 0.24 -0.55 8.42 8.37 1bzfA10 LYS 161 HA 0.03 0.09 0.72 -0.75 4.32 4.40 1bzfA10 LYS 161 HB2 0.08 0.06 -0.27 -0.04 1.87 1.70 1bzfA10 LYS 161 HB3 0.05 -0.01 -0.08 -0.04 1.79 1.71 1bzfA10 LYS 161 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 1bzfA10 LYS 161 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 1bzfA10 LYS 161 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1bzfA10 LYS 161 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.58 1bzfA10 LYS 161 HE2 0.02 0.08 -0.04 -0.04 2.99 3.01 1bzfA10 LYS 161 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1bzfA10 ALA 162 H 0.01 0.12 0.03 -0.55 8.40 8.01 1bzfA10 ALA 162 HA -0.03 0.20 0.49 -0.75 4.34 4.25 1bzfA10 ALA 162 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43