============================================================================= 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 -0.792 3.765 -2.894 -99.200 -91.000 TRP 5 1.040 4.911 -1.217 -5.653 -99.200 -91.000 TRP6 5 1.020 4.848 0.516 -3.998 -99.200 -91.000 HIS 18 0.900 2.625 -16.397 -12.947 -99.200 -91.000 TRP 21 1.040 9.539 -11.724 -7.429 -99.200 -91.000 TRP6 21 1.020 8.979 -9.828 -8.785 -99.200 -91.000 HIS 22 0.900 8.341 -19.552 -5.138 -99.200 -91.000 HIS 28 0.900 5.515 -17.920 4.432 -99.200 -91.000 TYR 29 0.840 5.957 -7.611 5.809 -99.200 -91.000 PHE 30 1.000 -1.092 -9.849 0.420 -99.200 -91.000 TYR 46 0.840 -12.547 -11.343 -4.775 -99.200 -91.000 PHE 49 1.000 -6.159 -11.627 -3.887 -99.200 -91.000 HIS 64 0.900 -14.208 2.802 -12.150 -99.200 -91.000 TYR 68 0.840 -15.723 -9.475 -10.171 -99.200 -91.000 HIS 77 0.900 -19.611 -0.933 -8.288 -99.200 -91.000 PHE 83 1.000 -9.439 6.851 1.011 -99.200 -91.000 TYR 85 0.840 -16.277 -1.515 5.882 -99.200 -91.000 HIS 89 0.900 -15.160 -1.765 11.353 -99.200 -91.000 PHE 103 1.000 -0.817 -0.812 -5.846 -99.200 -91.000 PHE 106 1.000 -8.229 3.651 -2.706 -99.200 -91.000 PHE 122 1.000 13.708 -12.519 -10.950 -99.200 -91.000 TRP 133 1.040 9.489 6.796 -6.091 -99.200 -91.000 TRP6 133 1.020 8.945 5.328 -4.277 -99.200 -91.000 PHE 136 1.000 5.288 9.864 -0.983 -99.200 -91.000 HIS 153 0.900 13.713 -9.936 -0.229 -99.200 -91.000 TYR 155 0.840 10.320 -7.060 2.742 -99.200 -91.000 TRP 158 1.040 10.861 5.351 0.444 -99.200 -91.000 TRP6 158 1.020 12.372 7.054 -0.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bzfA17 THR 1 HA 0.27 -0.08 0.21 -0.75 4.39 4.04 1bzfA17 THR 1 HB 0.42 -0.12 0.11 -0.04 4.32 4.68 1bzfA17 THR 1 HG23 0.46 -0.02 -0.10 -0.04 1.22 1.51 1bzfA17 ALA 2 H 0.18 0.13 0.03 -0.55 8.40 8.20 1bzfA17 ALA 2 HA 0.30 0.03 0.97 -0.75 4.34 4.89 1bzfA17 ALA 2 HB3 0.16 0.07 0.12 -0.04 1.41 1.71 1bzfA17 PHE 3 H 0.53 0.31 0.10 -0.55 8.34 8.73 1bzfA17 PHE 3 HA 0.34 0.10 0.83 -0.75 4.62 5.14 1bzfA17 PHE 3 HB2 0.24 0.10 0.18 -0.04 3.15 3.62 1bzfA17 PHE 3 HB3 0.23 -0.01 -0.01 -0.04 3.06 3.23 1bzfA17 PHE 3 HD2 -0.19 -0.08 -0.20 -0.04 7.28 6.77 1bzfA17 PHE 3 HE2 0.17 0.01 -0.18 -0.04 7.38 7.34 1bzfA17 PHE 3 HZ 0.22 -0.04 -0.62 -0.04 7.32 6.84 1bzfA17 LEU 4 H 0.65 0.27 0.15 -0.55 8.37 8.90 1bzfA17 LEU 4 HA 0.33 0.29 0.69 -0.75 4.35 4.92 1bzfA17 LEU 4 HB2 0.27 0.07 -0.23 -0.04 1.64 1.71 1bzfA17 LEU 4 HB3 0.33 0.05 0.05 -0.04 1.64 2.03 1bzfA17 LEU 4 HG 0.29 -0.05 -0.26 -0.04 1.64 1.58 1bzfA17 LEU 4 HD13 0.23 -0.00 -0.04 -0.04 0.93 1.08 1bzfA17 LEU 4 HD23 0.26 -0.00 -0.09 -0.04 0.89 1.01 1bzfA17 TRP 5 H -0.14 0.44 0.27 -0.55 7.97 7.99 1bzfA17 TRP 5 HA 0.20 0.19 0.82 -0.75 4.62 5.07 1bzfA17 TRP 5 HB2 0.04 -0.00 0.02 -0.04 3.23 3.25 1bzfA17 TRP 5 HB3 -0.26 0.04 -0.19 -0.04 3.23 2.78 1bzfA17 TRP 5 HD1 0.03 0.05 -0.28 -0.04 7.22 6.97 1bzfA17 TRP 5 HE1 0.06 0.00 -0.12 -0.04 10.20 10.11 1bzfA17 TRP 5 HE3 -0.01 -0.20 -0.17 -0.04 7.59 7.17 1bzfA17 TRP 5 HZ2 0.34 -0.01 -0.15 -0.04 7.44 7.58 1bzfA17 TRP 5 HZ3 0.14 -0.10 -0.30 -0.04 7.13 6.83 1bzfA17 TRP 5 HH2 -0.02 -0.02 -0.28 -0.04 7.19 6.83 1bzfA17 ALA 6 H 0.28 0.20 0.17 -0.55 8.40 8.52 1bzfA17 ALA 6 HA -0.02 0.06 0.92 -0.75 4.34 4.55 1bzfA17 ALA 6 HB3 0.34 0.01 0.10 -0.04 1.41 1.82 1bzfA17 GLN 7 H -0.10 0.35 0.32 -0.55 8.47 8.50 1bzfA17 GLN 7 HA 0.40 0.18 0.94 -0.75 4.36 5.13 1bzfA17 GLN 7 HB2 0.23 0.05 0.14 -0.04 2.15 2.53 1bzfA17 GLN 7 HB3 0.45 -0.08 -0.10 -0.04 2.02 2.25 1bzfA17 GLN 7 HG2 -0.15 -0.03 -0.07 -0.04 2.40 2.11 1bzfA17 GLN 7 HG3 -0.04 0.00 -0.06 -0.04 2.39 2.25 1bzfA17 GLN 7 HE21 0.13 0.13 -0.10 -0.04 6.97 7.09 1bzfA17 GLN 7 HE22 0.20 -0.02 -0.07 -0.04 7.69 7.75 1bzfA17 ASP 8 H 0.09 0.20 0.21 -0.55 8.40 8.36 1bzfA17 ASP 8 HA -0.27 0.04 1.02 -0.75 4.63 4.66 1bzfA17 ASP 8 HB2 -0.09 0.09 0.23 -0.04 2.71 2.90 1bzfA17 ASP 8 HB3 -0.47 0.09 0.07 -0.04 2.70 2.35 1bzfA17 ARG 9 H -0.10 0.46 0.23 -0.55 8.46 8.50 1bzfA17 ARG 9 HA -0.05 0.09 0.42 -0.75 4.34 4.05 1bzfA17 ARG 9 HB2 -0.05 0.01 0.09 -0.04 1.90 1.91 1bzfA17 ARG 9 HB3 -0.08 0.04 0.12 -0.04 1.80 1.84 1bzfA17 ARG 9 HG2 -0.09 0.25 0.05 -0.04 1.67 1.84 1bzfA17 ARG 9 HG3 -0.06 -0.09 -0.12 -0.04 1.67 1.36 1bzfA17 ARG 9 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.12 1bzfA17 ARG 9 HD3 -0.08 0.08 -0.02 -0.04 3.22 3.17 1bzfA17 ASP 10 H -0.00 0.01 -0.49 -0.55 8.40 7.37 1bzfA17 ASP 10 HA 0.01 0.14 0.43 -0.75 4.63 4.46 1bzfA17 ASP 10 HB2 0.08 -0.06 0.06 -0.04 2.71 2.75 1bzfA17 ASP 10 HB3 0.07 0.06 0.08 -0.04 2.70 2.86 1bzfA17 GLY 11 H 0.04 0.26 -0.88 -0.55 8.43 7.31 1bzfA17 GLY 11 HA2 0.09 0.05 0.30 -0.51 4.01 3.93 1bzfA17 GLY 11 HA3 0.07 0.05 0.41 -0.51 4.01 4.02 1bzfA17 LEU 12 H 0.15 0.07 -0.09 -0.55 8.37 7.95 1bzfA17 LEU 12 HA 0.16 0.25 0.97 -0.75 4.35 4.97 1bzfA17 LEU 12 HB2 0.22 0.08 -0.07 -0.04 1.64 1.84 1bzfA17 LEU 12 HB3 0.46 -0.07 -0.02 -0.04 1.64 1.96 1bzfA17 LEU 12 HG 0.17 -0.20 0.27 -0.04 1.64 1.84 1bzfA17 LEU 12 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.96 1bzfA17 LEU 12 HD23 0.26 0.00 -0.27 -0.04 0.89 0.84 1bzfA17 ILE 13 H 0.18 0.17 0.33 -0.55 8.25 8.38 1bzfA17 ILE 13 HA 0.42 0.36 1.01 -0.75 4.18 5.22 1bzfA17 ILE 13 HB 0.25 -0.00 -0.03 -0.04 1.89 2.07 1bzfA17 ILE 13 HG12 0.12 0.15 -0.33 -0.04 1.49 1.39 1bzfA17 ILE 13 HG13 0.09 -0.04 -0.10 -0.04 1.21 1.12 1bzfA17 ILE 13 HG23 0.27 -0.04 -0.44 -0.04 0.93 0.68 1bzfA17 ILE 13 HD13 0.10 -0.01 -0.23 -0.04 0.88 0.70 1bzfA17 GLY 14 H 0.06 0.07 0.33 -0.55 8.43 8.34 1bzfA17 GLY 14 HA2 -0.35 0.12 0.48 -0.51 4.01 3.76 1bzfA17 GLY 14 HA3 -0.14 0.05 0.31 -0.51 4.01 3.73 1bzfA17 LYS 15 H -0.29 0.66 -0.01 -0.55 8.42 8.23 1bzfA17 LYS 15 HA -0.13 -0.20 0.56 -0.75 4.32 3.79 1bzfA17 LYS 15 HB2 -0.10 0.10 -0.17 -0.04 1.87 1.66 1bzfA17 LYS 15 HB3 -0.19 0.11 -0.12 -0.04 1.79 1.55 1bzfA17 LYS 15 HG2 -0.10 0.03 -0.19 -0.04 1.46 1.16 1bzfA17 LYS 15 HG3 -0.04 -0.20 0.08 -0.04 1.46 1.26 1bzfA17 LYS 15 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1bzfA17 LYS 15 HD3 0.02 0.12 0.09 -0.04 1.68 1.87 1bzfA17 LYS 15 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.83 1bzfA17 LYS 15 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1bzfA17 ASP 16 H -0.16 0.06 0.11 -0.55 8.40 7.87 1bzfA17 ASP 16 HA -0.14 0.01 0.33 -0.75 4.63 4.07 1bzfA17 ASP 16 HB2 -0.37 0.16 -0.42 -0.04 2.71 2.04 1bzfA17 ASP 16 HB3 -0.16 0.02 0.28 -0.04 2.70 2.79 1bzfA17 GLY 17 H -0.22 -0.08 -0.33 -0.55 8.43 7.25 1bzfA17 GLY 17 HA2 -0.16 -0.09 0.31 -0.51 4.01 3.56 1bzfA17 GLY 17 HA3 -0.15 0.20 0.65 -0.51 4.01 4.20 1bzfA17 HIS 18 H -0.44 0.37 -0.30 -0.55 8.41 7.48 1bzfA17 HIS 18 HA -0.16 0.08 0.48 -0.75 4.63 4.27 1bzfA17 HIS 18 HB2 -0.14 -0.03 0.13 -0.04 3.26 3.18 1bzfA17 HIS 18 HB3 -0.11 0.01 0.10 -0.04 3.20 3.16 1bzfA17 HIS 18 HD2 -0.08 0.01 0.09 -0.04 6.97 6.95 1bzfA17 HIS 18 HE1 -0.09 -0.10 -0.13 -0.04 7.75 7.40 1bzfA17 LEU 19 H -0.13 0.09 0.15 -0.55 8.37 7.93 1bzfA17 LEU 19 HA -0.56 0.02 0.62 -0.75 4.35 3.68 1bzfA17 LEU 19 HB2 -0.54 0.03 0.12 -0.04 1.64 1.21 1bzfA17 LEU 19 HB3 -1.68 -0.09 0.06 -0.04 1.64 -0.12 1bzfA17 LEU 19 HG -0.31 -0.03 0.02 -0.04 1.64 1.28 1bzfA17 LEU 19 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.72 1bzfA17 LEU 19 HD23 -0.63 -0.03 0.12 -0.04 0.89 0.31 1bzfA17 PRO 20 HA -0.09 0.13 0.40 -0.51 4.44 4.38 1bzfA17 PRO 20 HB2 0.14 -0.02 -0.17 -0.04 2.28 2.19 1bzfA17 PRO 20 HB3 0.01 0.10 -0.04 -0.04 2.02 2.06 1bzfA17 PRO 20 HG2 0.18 0.00 -0.16 -0.04 2.03 2.01 1bzfA17 PRO 20 HG3 -0.09 0.06 -0.23 -0.04 2.03 1.73 1bzfA17 PRO 20 HD2 -2.41 0.05 0.06 -0.04 3.68 1.34 1bzfA17 PRO 20 HD3 -0.75 0.04 0.04 -0.04 3.65 2.93 1bzfA17 TRP 21 H -1.22 0.07 -0.15 -0.55 7.97 6.12 1bzfA17 TRP 21 HA -0.59 0.21 0.75 -0.75 4.62 4.24 1bzfA17 TRP 21 HB2 -0.64 -0.03 -0.07 -0.04 3.23 2.45 1bzfA17 TRP 21 HB3 -2.07 0.04 -0.15 -0.04 3.23 1.01 1bzfA17 TRP 21 HD1 -0.20 -0.10 -0.48 -0.04 7.22 6.39 1bzfA17 TRP 21 HE1 -0.13 -0.00 -0.12 -0.04 10.20 9.91 1bzfA17 TRP 21 HE3 -0.17 -0.01 -0.17 -0.04 7.59 7.20 1bzfA17 TRP 21 HZ2 -0.03 0.04 -0.25 -0.04 7.44 7.17 1bzfA17 TRP 21 HZ3 0.09 -0.04 -0.19 -0.04 7.13 6.95 1bzfA17 TRP 21 HH2 0.04 0.12 -0.29 -0.04 7.19 7.03 1bzfA17 HIS 22 H 0.12 0.16 0.02 -0.55 8.41 8.16 1bzfA17 HIS 22 HA -0.04 0.19 0.85 -0.75 4.63 4.87 1bzfA17 HIS 22 HB2 -0.04 0.06 -0.06 -0.04 3.26 3.19 1bzfA17 HIS 22 HB3 0.02 -0.04 0.19 -0.04 3.20 3.33 1bzfA17 HIS 22 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1bzfA17 HIS 22 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.65 1bzfA17 LEU 23 H -0.05 0.25 -0.10 -0.55 8.37 7.93 1bzfA17 LEU 23 HA -0.04 0.24 0.94 -0.75 4.35 4.74 1bzfA17 LEU 23 HB2 0.06 0.06 -0.13 -0.04 1.64 1.59 1bzfA17 LEU 23 HB3 0.04 -0.02 0.15 -0.04 1.64 1.78 1bzfA17 LEU 23 HG -0.11 -0.34 -0.02 -0.04 1.64 1.13 1bzfA17 LEU 23 HD13 -0.06 0.04 0.06 -0.04 0.93 0.93 1bzfA17 LEU 23 HD23 -0.80 0.05 -0.08 -0.04 0.89 0.02 1bzfA17 PRO 24 HA -0.27 0.09 0.31 -0.51 4.44 4.06 1bzfA17 PRO 24 HB2 0.04 0.06 -0.05 -0.04 2.28 2.28 1bzfA17 PRO 24 HB3 -0.07 0.08 0.06 -0.04 2.02 2.06 1bzfA17 PRO 24 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1bzfA17 PRO 24 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 1bzfA17 PRO 24 HD2 -0.07 0.18 0.16 -0.04 3.68 3.91 1bzfA17 PRO 24 HD3 -0.55 0.12 -0.29 -0.04 3.65 2.89 1bzfA17 ASP 25 H 0.03 0.12 -0.34 -0.55 8.40 7.67 1bzfA17 ASP 25 HA 0.22 0.11 0.38 -0.75 4.63 4.58 1bzfA17 ASP 25 HB2 0.15 -0.01 0.04 -0.04 2.71 2.85 1bzfA17 ASP 25 HB3 0.20 0.04 -0.07 -0.04 2.70 2.83 1bzfA17 ASP 26 H 0.03 0.23 -0.21 -0.55 8.40 7.90 1bzfA17 ASP 26 HA 0.28 0.07 0.40 -0.75 4.63 4.62 1bzfA17 ASP 26 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.70 1bzfA17 ASP 26 HB3 0.07 0.10 0.09 -0.04 2.70 2.92 1bzfA17 LEU 27 H -0.04 0.33 -0.24 -0.55 8.37 7.88 1bzfA17 LEU 27 HA 0.03 0.06 0.41 -0.75 4.35 4.09 1bzfA17 LEU 27 HB2 -0.29 0.12 0.08 -0.04 1.64 1.51 1bzfA17 LEU 27 HB3 -0.12 0.01 0.05 -0.04 1.64 1.54 1bzfA17 LEU 27 HG -0.11 0.03 -0.07 -0.04 1.64 1.45 1bzfA17 LEU 27 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 1bzfA17 LEU 27 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1bzfA17 HIS 28 H 0.04 0.29 -0.50 -0.55 8.41 7.70 1bzfA17 HIS 28 HA 0.08 0.09 0.60 -0.75 4.63 4.65 1bzfA17 HIS 28 HB2 0.09 0.11 0.16 -0.04 3.26 3.58 1bzfA17 HIS 28 HB3 0.07 -0.03 0.01 -0.04 3.20 3.22 1bzfA17 HIS 28 HD2 0.04 -0.09 -0.16 -0.04 6.97 6.72 1bzfA17 HIS 28 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.70 1bzfA17 TYR 29 H 0.29 0.35 -0.15 -0.55 8.29 8.23 1bzfA17 TYR 29 HA 0.03 0.07 0.46 -0.75 4.56 4.37 1bzfA17 TYR 29 HB2 0.00 0.03 0.08 -0.04 3.06 3.13 1bzfA17 TYR 29 HB3 0.10 0.07 0.04 -0.04 2.98 3.15 1bzfA17 TYR 29 HD2 -0.02 -0.00 -0.07 -0.04 7.15 7.02 1bzfA17 TYR 29 HE2 -0.07 0.01 -0.06 -0.04 6.85 6.70 1bzfA17 PHE 30 H 0.28 0.29 -0.39 -0.55 8.34 7.97 1bzfA17 PHE 30 HA -0.04 0.10 0.31 -0.75 4.62 4.24 1bzfA17 PHE 30 HB2 0.07 0.04 0.06 -0.04 3.15 3.28 1bzfA17 PHE 30 HB3 0.02 0.06 0.04 -0.04 3.06 3.14 1bzfA17 PHE 30 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.16 1bzfA17 PHE 30 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1bzfA17 PHE 30 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.19 1bzfA17 ARG 31 H 0.13 0.25 -0.26 -0.55 8.46 8.02 1bzfA17 ARG 31 HA -0.15 0.07 0.33 -0.75 4.34 3.84 1bzfA17 ARG 31 HB2 0.09 0.02 0.10 -0.04 1.90 2.06 1bzfA17 ARG 31 HB3 0.04 0.07 -0.00 -0.04 1.80 1.87 1bzfA17 ARG 31 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1bzfA17 ARG 31 HG3 -0.04 0.02 0.06 -0.04 1.67 1.67 1bzfA17 ARG 31 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 1bzfA17 ARG 31 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1bzfA17 ALA 32 H -0.10 0.17 -0.67 -0.55 8.40 7.25 1bzfA17 ALA 32 HA -0.10 0.05 0.54 -0.75 4.34 4.08 1bzfA17 ALA 32 HB3 -0.14 0.03 0.08 -0.04 1.41 1.34 1bzfA17 GLN 33 H -0.38 0.35 -0.38 -0.55 8.47 7.52 1bzfA17 GLN 33 HA -0.24 0.17 0.75 -0.75 4.36 4.28 1bzfA17 GLN 33 HB2 -0.44 0.06 0.10 -0.04 2.15 1.83 1bzfA17 GLN 33 HB3 -0.22 -0.04 0.15 -0.04 2.02 1.86 1bzfA17 GLN 33 HG2 -0.98 -0.04 -0.22 -0.04 2.40 1.12 1bzfA17 GLN 33 HG3 -0.77 -0.09 -0.05 -0.04 2.39 1.44 1bzfA17 GLN 33 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 1bzfA17 GLN 33 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1bzfA17 THR 34 H -0.25 0.03 -0.55 -0.55 8.28 6.97 1bzfA17 THR 34 HA -0.26 0.11 0.61 -0.75 4.39 4.10 1bzfA17 THR 34 HB -0.36 -0.08 -0.07 -0.04 4.32 3.77 1bzfA17 THR 34 HG23 -1.16 -0.04 -0.31 -0.04 1.22 -0.33 1bzfA17 VAL 35 H -0.16 0.07 0.03 -0.55 8.24 7.63 1bzfA17 VAL 35 HA -0.09 0.29 0.66 -0.75 4.13 4.24 1bzfA17 VAL 35 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 1bzfA17 VAL 35 HG13 -0.08 0.04 0.13 -0.04 0.97 1.02 1bzfA17 VAL 35 HG23 -0.08 -0.02 0.11 -0.04 0.95 0.92 1bzfA17 GLY 36 H -0.05 0.28 0.28 -0.55 8.43 8.39 1bzfA17 GLY 36 HA2 -0.01 -0.07 0.30 -0.51 4.01 3.72 1bzfA17 GLY 36 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1bzfA17 LYS 37 H -0.05 0.23 0.03 -0.55 8.42 8.07 1bzfA17 LYS 37 HA -0.00 -0.02 0.59 -0.75 4.32 4.13 1bzfA17 LYS 37 HB2 -0.08 0.04 -0.43 -0.04 1.87 1.35 1bzfA17 LYS 37 HB3 -0.05 0.12 -0.06 -0.04 1.79 1.76 1bzfA17 LYS 37 HG2 -0.01 -0.24 0.19 -0.04 1.46 1.36 1bzfA17 LYS 37 HG3 -0.04 0.14 -0.63 -0.04 1.46 0.89 1bzfA17 LYS 37 HD2 -0.03 0.03 -0.18 -0.04 1.69 1.46 1bzfA17 LYS 37 HD3 -0.02 -0.07 -0.08 -0.04 1.68 1.48 1bzfA17 LYS 37 HE2 -0.08 0.12 -0.30 -0.04 2.99 2.68 1bzfA17 LYS 37 HE3 -0.12 0.09 -0.63 -0.04 2.99 2.29 1bzfA17 ILE 38 H -0.01 0.58 0.11 -0.55 8.25 8.38 1bzfA17 ILE 38 HA -0.05 0.00 0.79 -0.75 4.18 4.17 1bzfA17 ILE 38 HB -0.02 -0.03 0.11 -0.04 1.89 1.91 1bzfA17 ILE 38 HG12 0.07 -0.05 -0.13 -0.04 1.49 1.34 1bzfA17 ILE 38 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.02 1bzfA17 ILE 38 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1bzfA17 ILE 38 HD13 0.14 0.02 -0.12 -0.04 0.88 0.88 1bzfA17 MET 39 H -0.09 0.48 0.37 -0.55 8.47 8.68 1bzfA17 MET 39 HA -0.10 0.21 0.89 -0.75 4.52 4.77 1bzfA17 MET 39 HB2 -0.13 0.07 0.09 -0.04 2.15 2.14 1bzfA17 MET 39 HB3 -0.08 0.00 0.28 -0.04 2.03 2.19 1bzfA17 MET 39 HG2 0.02 -0.07 -0.23 -0.04 2.63 2.31 1bzfA17 MET 39 HG3 -0.04 0.08 -0.02 -0.04 2.56 2.54 1bzfA17 MET 39 HE3 -0.14 -0.02 -0.08 -0.04 2.10 1.82 1bzfA17 VAL 40 H -0.17 0.55 0.35 -0.55 8.24 8.42 1bzfA17 VAL 40 HA -0.17 0.15 0.92 -0.75 4.13 4.28 1bzfA17 VAL 40 HB -0.48 -0.03 0.21 -0.04 2.12 1.78 1bzfA17 VAL 40 HG13 -0.38 -0.01 -0.05 -0.04 0.97 0.48 1bzfA17 VAL 40 HG23 -0.30 0.02 -0.05 -0.04 0.95 0.58 1bzfA17 VAL 41 H -0.09 0.58 0.35 -0.55 8.24 8.52 1bzfA17 VAL 41 HA -0.12 0.30 1.00 -0.75 4.13 4.56 1bzfA17 VAL 41 HB 0.14 -0.19 -0.09 -0.04 2.12 1.94 1bzfA17 VAL 41 HG13 0.24 -0.00 -0.37 -0.04 0.97 0.80 1bzfA17 VAL 41 HG23 0.27 0.03 -0.15 -0.04 0.95 1.06 1bzfA17 GLY 42 H -0.11 0.06 0.02 -0.55 8.43 7.85 1bzfA17 GLY 42 HA2 -0.15 0.30 0.76 -0.51 4.01 4.41 1bzfA17 GLY 42 HA3 -0.13 -0.21 0.53 -0.51 4.01 3.69 1bzfA17 ARG 43 H -0.18 0.15 0.23 -0.55 8.46 8.10 1bzfA17 ARG 43 HA -0.38 0.24 0.57 -0.75 4.34 4.02 1bzfA17 ARG 43 HB2 -0.68 0.08 0.03 -0.04 1.90 1.29 1bzfA17 ARG 43 HB3 -0.59 0.08 0.06 -0.04 1.80 1.31 1bzfA17 ARG 43 HG2 -0.17 -0.09 0.23 -0.04 1.67 1.60 1bzfA17 ARG 43 HG3 -0.16 0.02 0.02 -0.04 1.67 1.52 1bzfA17 ARG 43 HD2 -0.10 0.07 0.01 -0.04 3.22 3.16 1bzfA17 ARG 43 HD3 -0.18 0.02 0.06 -0.04 3.22 3.09 1bzfA17 ARG 44 H -0.13 -0.01 0.07 -0.55 8.46 7.83 1bzfA17 ARG 44 HA -0.08 0.20 0.45 -0.75 4.34 4.15 1bzfA17 ARG 44 HB2 -0.09 -0.16 0.13 -0.04 1.90 1.73 1bzfA17 ARG 44 HB3 -0.09 0.11 0.01 -0.04 1.80 1.78 1bzfA17 ARG 44 HG2 -0.05 0.12 0.04 -0.04 1.67 1.73 1bzfA17 ARG 44 HG3 -0.08 -0.07 0.06 -0.04 1.67 1.54 1bzfA17 ARG 44 HD2 -0.04 0.07 0.04 -0.04 3.22 3.25 1bzfA17 ARG 44 HD3 -0.06 -0.13 0.09 -0.04 3.22 3.09 1bzfA17 THR 45 H -0.14 -0.11 -0.32 -0.55 8.28 7.17 1bzfA17 THR 45 HA -0.36 0.18 0.39 -0.75 4.39 3.84 1bzfA17 THR 45 HB -0.10 0.01 -0.14 -0.04 4.32 4.04 1bzfA17 THR 45 HG23 -0.29 0.06 -0.11 -0.04 1.22 0.85 1bzfA17 TYR 46 H -0.02 0.04 -0.63 -0.55 8.29 7.12 1bzfA17 TYR 46 HA 0.27 0.08 0.31 -0.75 4.56 4.47 1bzfA17 TYR 46 HB2 -0.02 0.19 0.08 -0.04 3.06 3.27 1bzfA17 TYR 46 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 1bzfA17 TYR 46 HD2 0.23 -0.01 -0.12 -0.04 7.15 7.21 1bzfA17 TYR 46 HE2 0.08 0.01 -0.08 -0.04 6.85 6.82 1bzfA17 GLU 47 H 0.07 0.33 -0.10 -0.55 8.60 8.35 1bzfA17 GLU 47 HA -0.04 0.10 0.36 -0.75 4.29 3.95 1bzfA17 GLU 47 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1bzfA17 GLU 47 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1bzfA17 GLU 47 HG2 0.21 0.04 0.01 -0.04 2.34 2.56 1bzfA17 GLU 47 HG3 0.31 -0.00 0.07 -0.04 2.34 2.67 1bzfA17 SER 48 H -0.29 0.02 -0.81 -0.55 8.46 6.84 1bzfA17 SER 48 HA -0.16 -0.03 0.34 -0.75 4.49 3.89 1bzfA17 SER 48 HB2 -0.58 0.08 0.11 -0.04 3.95 3.52 1bzfA17 SER 48 HB3 -0.32 -0.04 -0.05 -0.04 3.93 3.49 1bzfA17 PHE 49 H -0.58 0.28 -0.49 -0.55 8.34 6.99 1bzfA17 PHE 49 HA -0.08 -0.02 0.32 -0.75 4.62 4.08 1bzfA17 PHE 49 HB2 -0.21 0.08 -0.11 -0.04 3.15 2.87 1bzfA17 PHE 49 HB3 -0.09 -0.07 -0.09 -0.04 3.06 2.77 1bzfA17 PHE 49 HD2 -0.20 0.02 0.03 -0.04 7.28 7.10 1bzfA17 PHE 49 HE2 -0.01 -0.10 -0.16 -0.04 7.38 7.07 1bzfA17 PHE 49 HZ 0.04 -0.11 -0.16 -0.04 7.32 7.05 1bzfA17 PRO 50 HA 0.01 0.14 0.49 -0.51 4.44 4.57 1bzfA17 PRO 50 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1bzfA17 PRO 50 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1bzfA17 PRO 50 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1bzfA17 PRO 50 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1bzfA17 PRO 50 HD2 0.10 0.10 0.07 -0.04 3.68 3.91 1bzfA17 PRO 50 HD3 0.17 0.12 0.17 -0.04 3.65 4.06 1bzfA17 LYS 51 H 0.01 0.12 0.01 -0.55 8.42 8.00 1bzfA17 LYS 51 HA -0.01 0.19 0.83 -0.75 4.32 4.57 1bzfA17 LYS 51 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 1bzfA17 LYS 51 HB3 -0.01 0.06 0.01 -0.04 1.79 1.80 1bzfA17 LYS 51 HG2 -0.00 -0.04 -0.22 -0.04 1.46 1.16 1bzfA17 LYS 51 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1bzfA17 LYS 51 HD2 -0.01 0.10 0.03 -0.04 1.69 1.77 1bzfA17 LYS 51 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1bzfA17 LYS 51 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1bzfA17 LYS 51 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1bzfA17 ARG 52 H -0.04 0.24 -0.06 -0.55 8.46 8.04 1bzfA17 ARG 52 HA -0.11 0.05 0.52 -0.75 4.34 4.06 1bzfA17 ARG 52 HB2 -0.48 -0.06 -0.02 -0.04 1.90 1.29 1bzfA17 ARG 52 HB3 -0.25 0.06 -0.14 -0.04 1.80 1.43 1bzfA17 ARG 52 HG2 -0.09 0.03 -0.01 -0.04 1.67 1.57 1bzfA17 ARG 52 HG3 -0.07 -0.02 -0.19 -0.04 1.67 1.35 1bzfA17 ARG 52 HD2 -0.80 -0.10 -0.21 -0.04 3.22 2.06 1bzfA17 ARG 52 HD3 -0.22 0.21 -0.12 -0.04 3.22 3.05 1bzfA17 PRO 53 HA -0.03 -0.04 0.31 -0.51 4.44 4.18 1bzfA17 PRO 53 HB2 0.07 0.11 -0.10 -0.04 2.28 2.31 1bzfA17 PRO 53 HB3 0.28 -0.06 -0.00 -0.04 2.02 2.20 1bzfA17 PRO 53 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1bzfA17 PRO 53 HG3 0.13 0.19 0.05 -0.04 2.03 2.36 1bzfA17 PRO 53 HD2 0.02 0.02 0.18 -0.04 3.68 3.87 1bzfA17 PRO 53 HD3 0.06 0.09 0.35 -0.04 3.65 4.11 1bzfA17 LEU 54 H -0.12 0.03 0.07 -0.55 8.37 7.80 1bzfA17 LEU 54 HA -0.10 0.14 0.45 -0.75 4.35 4.10 1bzfA17 LEU 54 HB2 -0.18 -0.06 0.07 -0.04 1.64 1.43 1bzfA17 LEU 54 HB3 -0.15 0.09 -0.02 -0.04 1.64 1.52 1bzfA17 LEU 54 HG -0.43 -0.11 0.05 -0.04 1.64 1.11 1bzfA17 LEU 54 HD13 -0.81 -0.00 -0.05 -0.04 0.93 0.03 1bzfA17 LEU 54 HD23 -0.19 0.04 -0.04 -0.04 0.89 0.67 1bzfA17 PRO 55 HA -0.03 0.10 0.46 -0.51 4.44 4.46 1bzfA17 PRO 55 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 1bzfA17 PRO 55 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1bzfA17 PRO 55 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.97 1bzfA17 PRO 55 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1bzfA17 PRO 55 HD2 -0.04 0.02 0.16 -0.04 3.68 3.78 1bzfA17 PRO 55 HD3 -0.04 0.34 0.31 -0.04 3.65 4.21 1bzfA17 GLU 56 H -0.02 0.11 0.17 -0.55 8.60 8.31 1bzfA17 GLU 56 HA -0.02 -0.03 0.36 -0.75 4.29 3.85 1bzfA17 GLU 56 HB2 -0.04 0.27 0.07 -0.04 2.09 2.34 1bzfA17 GLU 56 HB3 -0.03 -0.05 0.22 -0.04 1.99 2.08 1bzfA17 GLU 56 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1bzfA17 GLU 56 HG3 -0.02 -0.02 -0.35 -0.04 2.34 1.90 1bzfA17 ARG 57 H -0.04 0.13 -0.19 -0.55 8.46 7.80 1bzfA17 ARG 57 HA -0.05 -0.05 0.44 -0.75 4.34 3.93 1bzfA17 ARG 57 HB2 -0.10 0.01 0.25 -0.04 1.90 2.02 1bzfA17 ARG 57 HB3 -0.09 0.19 -0.01 -0.04 1.80 1.85 1bzfA17 ARG 57 HG2 -0.08 0.03 -0.70 -0.04 1.67 0.88 1bzfA17 ARG 57 HG3 -0.09 -0.05 -0.35 -0.04 1.67 1.13 1bzfA17 ARG 57 HD2 -0.14 -0.14 -0.19 -0.04 3.22 2.71 1bzfA17 ARG 57 HD3 -0.17 0.00 -0.19 -0.04 3.22 2.82 1bzfA17 THR 58 H -0.07 0.42 0.31 -0.55 8.28 8.39 1bzfA17 THR 58 HA -0.07 0.15 0.97 -0.75 4.39 4.69 1bzfA17 THR 58 HB -0.08 -0.12 0.14 -0.04 4.32 4.22 1bzfA17 THR 58 HG23 -0.18 -0.00 -0.07 -0.04 1.22 0.92 1bzfA17 ASN 59 H -0.08 0.17 0.13 -0.55 8.53 8.21 1bzfA17 ASN 59 HA -0.04 0.32 0.98 -0.75 4.76 5.26 1bzfA17 ASN 59 HB2 0.03 0.04 0.23 -0.04 2.88 3.14 1bzfA17 ASN 59 HB3 0.14 -0.05 0.03 -0.04 2.79 2.86 1bzfA17 ASN 59 HD21 -0.05 -0.20 -0.40 -0.04 7.03 6.34 1bzfA17 ASN 59 HD22 -0.08 0.23 -0.08 -0.04 7.74 7.78 1bzfA17 VAL 60 H -0.11 0.67 0.19 -0.55 8.24 8.44 1bzfA17 VAL 60 HA -0.19 0.27 0.92 -0.75 4.13 4.37 1bzfA17 VAL 60 HB -0.17 -0.06 0.16 -0.04 2.12 2.01 1bzfA17 VAL 60 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.64 1bzfA17 VAL 60 HG23 -0.23 0.01 -0.16 -0.04 0.95 0.53 1bzfA17 VAL 61 H -0.19 0.41 0.10 -0.55 8.24 8.00 1bzfA17 VAL 61 HA -0.17 0.36 0.74 -0.75 4.13 4.30 1bzfA17 VAL 61 HB -0.25 -0.04 0.02 -0.04 2.12 1.81 1bzfA17 VAL 61 HG13 -0.33 0.01 -0.34 -0.04 0.97 0.27 1bzfA17 VAL 61 HG23 -0.53 0.03 -0.19 -0.04 0.95 0.21 1bzfA17 LEU 62 H -0.17 0.48 0.29 -0.55 8.37 8.42 1bzfA17 LEU 62 HA -0.23 0.18 0.74 -0.75 4.35 4.29 1bzfA17 LEU 62 HB2 -0.09 0.07 -0.07 -0.04 1.64 1.52 1bzfA17 LEU 62 HB3 -0.11 -0.11 0.07 -0.04 1.64 1.45 1bzfA17 LEU 62 HG -0.22 0.04 -0.34 -0.04 1.64 1.08 1bzfA17 LEU 62 HD13 -0.08 -0.02 -0.30 -0.04 0.93 0.48 1bzfA17 LEU 62 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 1bzfA17 THR 63 H -0.40 0.60 0.21 -0.55 8.28 8.14 1bzfA17 THR 63 HA -0.13 -0.00 0.76 -0.75 4.39 4.26 1bzfA17 THR 63 HB -0.23 -0.04 -0.19 -0.04 4.32 3.82 1bzfA17 THR 63 HG23 -0.29 0.06 -0.14 -0.04 1.22 0.82 1bzfA17 HIS 64 H 0.13 0.02 0.17 -0.55 8.41 8.19 1bzfA17 HIS 64 HA 0.14 0.24 0.77 -0.75 4.63 5.03 1bzfA17 HIS 64 HB2 0.03 -0.07 0.14 -0.04 3.26 3.31 1bzfA17 HIS 64 HB3 0.04 0.05 0.05 -0.04 3.20 3.29 1bzfA17 HIS 64 HD2 -0.01 -0.06 -0.01 -0.04 6.97 6.84 1bzfA17 HIS 64 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1bzfA17 GLN 65 H 0.16 -0.07 0.12 -0.55 8.47 8.14 1bzfA17 GLN 65 HA 0.08 0.11 0.53 -0.75 4.36 4.33 1bzfA17 GLN 65 HB2 0.08 0.02 0.15 -0.04 2.15 2.36 1bzfA17 GLN 65 HB3 0.11 -0.06 0.15 -0.04 2.02 2.17 1bzfA17 GLN 65 HG2 0.07 -0.12 -0.07 -0.04 2.40 2.24 1bzfA17 GLN 65 HG3 0.05 0.07 0.07 -0.04 2.39 2.54 1bzfA17 GLN 65 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 1bzfA17 GLN 65 HE22 0.05 -0.03 0.04 -0.04 7.69 7.71 1bzfA17 GLU 66 H 0.01 0.17 0.15 -0.55 8.60 8.38 1bzfA17 GLU 66 HA 0.05 0.22 0.49 -0.75 4.29 4.29 1bzfA17 GLU 66 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.08 1bzfA17 GLU 66 HB3 -0.10 0.04 0.19 -0.04 1.99 2.08 1bzfA17 GLU 66 HG2 -0.71 0.06 -0.04 -0.04 2.34 1.61 1bzfA17 GLU 66 HG3 -0.21 0.04 0.05 -0.04 2.34 2.17 1bzfA17 ASP 67 H 0.10 -0.02 -0.89 -0.55 8.40 7.05 1bzfA17 ASP 67 HA 0.03 0.22 0.76 -0.75 4.63 4.88 1bzfA17 ASP 67 HB2 0.04 -0.06 -0.05 -0.04 2.71 2.60 1bzfA17 ASP 67 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.65 1bzfA17 TYR 68 H 0.20 -0.00 -0.03 -0.55 8.29 7.91 1bzfA17 TYR 68 HA 0.01 0.05 0.45 -0.75 4.56 4.31 1bzfA17 TYR 68 HB2 0.01 -0.10 0.09 -0.04 3.06 3.01 1bzfA17 TYR 68 HB3 -0.02 0.05 -0.04 -0.04 2.98 2.94 1bzfA17 TYR 68 HD2 -0.05 -0.02 -0.19 -0.04 7.15 6.84 1bzfA17 TYR 68 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.65 1bzfA17 GLN 69 H -0.65 0.18 0.18 -0.55 8.47 7.63 1bzfA17 GLN 69 HA -0.01 0.16 0.72 -0.75 4.36 4.47 1bzfA17 GLN 69 HB2 -0.13 -0.03 -0.00 -0.04 2.15 1.95 1bzfA17 GLN 69 HB3 -0.06 -0.03 -0.06 -0.04 2.02 1.83 1bzfA17 GLN 69 HG2 0.00 0.03 -0.07 -0.04 2.40 2.32 1bzfA17 GLN 69 HG3 -0.02 0.12 -0.73 -0.04 2.39 1.72 1bzfA17 GLN 69 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.80 1bzfA17 GLN 69 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 1bzfA17 ALA 70 H -0.04 0.24 0.08 -0.55 8.40 8.14 1bzfA17 ALA 70 HA -0.02 0.15 0.81 -0.75 4.34 4.52 1bzfA17 ALA 70 HB3 -0.15 0.02 -0.14 -0.04 1.41 1.09 1bzfA17 GLN 71 H 0.03 0.18 0.06 -0.55 8.47 8.19 1bzfA17 GLN 71 HA -0.00 0.04 0.64 -0.75 4.36 4.29 1bzfA17 GLN 71 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1bzfA17 GLN 71 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 1bzfA17 GLN 71 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 1bzfA17 GLN 71 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.23 1bzfA17 GLN 71 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1bzfA17 GLN 71 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1bzfA17 GLY 72 H -0.00 0.11 0.21 -0.55 8.43 8.20 1bzfA17 GLY 72 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1bzfA17 GLY 72 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 1bzfA17 ALA 73 H -0.03 0.17 -0.02 -0.55 8.40 7.97 1bzfA17 ALA 73 HA -0.06 0.06 0.62 -0.75 4.34 4.21 1bzfA17 ALA 73 HB3 -0.07 0.05 -0.19 -0.04 1.41 1.16 1bzfA17 VAL 74 H -0.16 0.29 0.15 -0.55 8.24 7.96 1bzfA17 VAL 74 HA -0.13 0.06 0.57 -0.75 4.13 3.88 1bzfA17 VAL 74 HB -0.31 -0.03 0.16 -0.04 2.12 1.91 1bzfA17 VAL 74 HG13 -0.24 -0.00 -0.13 -0.04 0.97 0.55 1bzfA17 VAL 74 HG23 -0.43 0.01 -0.02 -0.04 0.95 0.48 1bzfA17 VAL 75 H -0.09 0.24 0.24 -0.55 8.24 8.08 1bzfA17 VAL 75 HA -0.19 0.21 0.90 -0.75 4.13 4.30 1bzfA17 VAL 75 HB -0.03 -0.02 0.25 -0.04 2.12 2.28 1bzfA17 VAL 75 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.70 1bzfA17 VAL 75 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 1bzfA17 VAL 76 H -0.21 0.34 0.14 -0.55 8.24 7.97 1bzfA17 VAL 76 HA -0.00 0.20 0.77 -0.75 4.13 4.34 1bzfA17 VAL 76 HB -0.03 -0.22 0.15 -0.04 2.12 1.98 1bzfA17 VAL 76 HG13 -0.05 0.04 -0.21 -0.04 0.97 0.71 1bzfA17 VAL 76 HG23 -0.12 0.02 -0.13 -0.04 0.95 0.68 1bzfA17 HIS 77 H 0.05 0.08 0.14 -0.55 8.41 8.12 1bzfA17 HIS 77 HA -0.16 0.31 0.81 -0.75 4.63 4.83 1bzfA17 HIS 77 HB2 -0.04 -0.07 0.08 -0.04 3.26 3.18 1bzfA17 HIS 77 HB3 -0.07 0.00 0.28 -0.04 3.20 3.37 1bzfA17 HIS 77 HD2 -0.03 -0.08 -0.24 -0.04 6.97 6.58 1bzfA17 HIS 77 HE1 0.01 0.08 -0.20 -0.04 7.75 7.60 1bzfA17 ASP 78 H -0.06 0.17 0.06 -0.55 8.40 8.03 1bzfA17 ASP 78 HA -0.04 0.17 0.59 -0.75 4.63 4.59 1bzfA17 ASP 78 HB2 0.03 0.21 -0.23 -0.04 2.71 2.68 1bzfA17 ASP 78 HB3 0.02 -0.16 0.03 -0.04 2.70 2.54 1bzfA17 VAL 79 H -0.06 0.26 0.13 -0.55 8.24 8.03 1bzfA17 VAL 79 HA -0.20 0.11 0.41 -0.75 4.13 3.69 1bzfA17 VAL 79 HB -0.11 0.02 0.06 -0.04 2.12 2.06 1bzfA17 VAL 79 HG13 -0.76 0.04 -0.07 -0.04 0.97 0.14 1bzfA17 VAL 79 HG23 -0.21 0.03 -0.00 -0.04 0.95 0.73 1bzfA17 ALA 80 H 0.02 0.07 -0.18 -0.55 8.40 7.76 1bzfA17 ALA 80 HA 0.19 0.16 0.41 -0.75 4.34 4.34 1bzfA17 ALA 80 HB3 0.05 0.03 0.03 -0.04 1.41 1.49 1bzfA17 ALA 81 H 0.04 0.07 -0.39 -0.55 8.40 7.57 1bzfA17 ALA 81 HA 0.07 0.11 0.41 -0.75 4.34 4.18 1bzfA17 ALA 81 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 1bzfA17 VAL 82 H 0.02 0.26 -0.26 -0.55 8.24 7.70 1bzfA17 VAL 82 HA 0.00 0.06 0.40 -0.75 4.13 3.84 1bzfA17 VAL 82 HB -0.02 0.12 0.11 -0.04 2.12 2.29 1bzfA17 VAL 82 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 1bzfA17 VAL 82 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 1bzfA17 PHE 83 H 0.09 0.38 -0.19 -0.55 8.34 8.07 1bzfA17 PHE 83 HA 0.14 0.10 0.47 -0.75 4.62 4.57 1bzfA17 PHE 83 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 1bzfA17 PHE 83 HB3 0.07 0.02 0.00 -0.04 3.06 3.11 1bzfA17 PHE 83 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 1bzfA17 PHE 83 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1bzfA17 PHE 83 HZ 0.37 0.06 -0.01 -0.04 7.32 7.70 1bzfA17 ALA 84 H 0.18 0.34 -0.35 -0.55 8.40 8.03 1bzfA17 ALA 84 HA 0.12 0.04 0.42 -0.75 4.34 4.17 1bzfA17 ALA 84 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 1bzfA17 TYR 85 H 0.21 0.37 -0.30 -0.55 8.29 8.02 1bzfA17 TYR 85 HA 0.05 0.03 0.44 -0.75 4.56 4.33 1bzfA17 TYR 85 HB2 -0.00 0.01 0.09 -0.04 3.06 3.12 1bzfA17 TYR 85 HB3 -0.01 0.11 0.04 -0.04 2.98 3.08 1bzfA17 TYR 85 HD2 -0.04 0.02 -0.14 -0.04 7.15 6.96 1bzfA17 TYR 85 HE2 -0.16 -0.00 -0.06 -0.04 6.85 6.59 1bzfA17 ALA 86 H 0.19 0.26 -0.33 -0.55 8.40 7.97 1bzfA17 ALA 86 HA 0.14 0.11 0.44 -0.75 4.34 4.28 1bzfA17 ALA 86 HB3 0.18 0.03 0.09 -0.04 1.41 1.66 1bzfA17 LYS 87 H 0.12 0.30 -0.37 -0.55 8.42 7.91 1bzfA17 LYS 87 HA 0.07 0.05 0.35 -0.75 4.32 4.04 1bzfA17 LYS 87 HB2 0.06 0.12 0.16 -0.04 1.87 2.18 1bzfA17 LYS 87 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.70 1bzfA17 LYS 87 HG2 0.06 -0.03 0.01 -0.04 1.46 1.47 1bzfA17 LYS 87 HG3 0.13 0.17 0.04 -0.04 1.46 1.76 1bzfA17 LYS 87 HD2 0.06 -0.05 -0.06 -0.04 1.69 1.60 1bzfA17 LYS 87 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1bzfA17 LYS 87 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1bzfA17 LYS 87 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1bzfA17 GLN 88 H -0.01 0.29 -0.25 -0.55 8.47 7.96 1bzfA17 GLN 88 HA -0.04 -0.00 0.40 -0.75 4.36 3.96 1bzfA17 GLN 88 HB2 -0.06 0.00 0.12 -0.04 2.15 2.17 1bzfA17 GLN 88 HB3 -0.09 0.08 0.02 -0.04 2.02 1.98 1bzfA17 GLN 88 HG2 -0.08 -0.00 0.03 -0.04 2.40 2.30 1bzfA17 GLN 88 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 1bzfA17 GLN 88 HE21 0.03 0.04 -0.05 -0.04 6.97 6.95 1bzfA17 GLN 88 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1bzfA17 HIS 89 H 0.05 0.25 -0.62 -0.55 8.41 7.54 1bzfA17 HIS 89 HA -0.06 0.10 0.91 -0.75 4.63 4.84 1bzfA17 HIS 89 HB2 -0.11 0.12 0.14 -0.04 3.26 3.37 1bzfA17 HIS 89 HB3 -0.02 -0.12 0.07 -0.04 3.20 3.09 1bzfA17 HIS 89 HD2 -0.36 -0.05 -0.30 -0.04 6.97 6.22 1bzfA17 HIS 89 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1bzfA17 PRO 90 HA 0.05 0.21 0.50 -0.51 4.44 4.69 1bzfA17 PRO 90 HB2 0.01 -0.03 -0.04 -0.04 2.28 2.17 1bzfA17 PRO 90 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1bzfA17 PRO 90 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.94 1bzfA17 PRO 90 HG3 -0.02 0.10 0.03 -0.04 2.03 2.10 1bzfA17 PRO 90 HD2 -0.09 -0.07 0.20 -0.04 3.68 3.67 1bzfA17 PRO 90 HD3 -0.09 0.42 -0.26 -0.04 3.65 3.68 1bzfA17 ASP 91 H -0.00 0.10 -0.10 -0.55 8.40 7.85 1bzfA17 ASP 91 HA 0.02 0.05 0.40 -0.75 4.63 4.35 1bzfA17 ASP 91 HB2 0.02 0.01 0.03 -0.04 2.71 2.72 1bzfA17 ASP 91 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1bzfA17 GLN 92 H 0.08 0.07 -0.54 -0.55 8.47 7.54 1bzfA17 GLN 92 HA 0.04 0.28 0.81 -0.75 4.36 4.73 1bzfA17 GLN 92 HB2 0.11 0.05 -0.02 -0.04 2.15 2.24 1bzfA17 GLN 92 HB3 0.05 -0.11 -0.14 -0.04 2.02 1.77 1bzfA17 GLN 92 HG2 0.04 0.19 -0.37 -0.04 2.40 2.22 1bzfA17 GLN 92 HG3 0.11 -0.11 -0.25 -0.04 2.39 2.10 1bzfA17 GLN 92 HE21 0.02 -0.03 -0.15 -0.04 6.97 6.77 1bzfA17 GLN 92 HE22 0.19 -0.02 -0.13 -0.04 7.69 7.70 1bzfA17 GLU 93 H 0.03 0.21 0.21 -0.55 8.60 8.49 1bzfA17 GLU 93 HA 0.07 0.17 0.72 -0.75 4.29 4.49 1bzfA17 GLU 93 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1bzfA17 GLU 93 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1bzfA17 GLU 93 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1bzfA17 GLU 93 HG3 0.04 0.05 -0.06 -0.04 2.34 2.33 1bzfA17 LEU 94 H 0.09 0.15 0.19 -0.55 8.37 8.25 1bzfA17 LEU 94 HA -0.01 0.14 0.75 -0.75 4.35 4.48 1bzfA17 LEU 94 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 1bzfA17 LEU 94 HB3 0.10 -0.02 0.12 -0.04 1.64 1.80 1bzfA17 LEU 94 HG -0.17 0.00 0.01 -0.04 1.64 1.45 1bzfA17 LEU 94 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.78 1bzfA17 LEU 94 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.57 1bzfA17 VAL 95 H -0.09 0.37 0.33 -0.55 8.24 8.30 1bzfA17 VAL 95 HA 0.02 0.21 0.92 -0.75 4.13 4.53 1bzfA17 VAL 95 HB -0.05 -0.01 0.07 -0.04 2.12 2.08 1bzfA17 VAL 95 HG13 0.07 0.01 -0.15 -0.04 0.97 0.85 1bzfA17 VAL 95 HG23 0.00 0.07 -0.34 -0.04 0.95 0.64 1bzfA17 ILE 96 H -0.07 0.89 0.41 -0.55 8.25 8.93 1bzfA17 ILE 96 HA -0.36 0.13 0.92 -0.75 4.18 4.11 1bzfA17 ILE 96 HB -0.52 -0.07 0.16 -0.04 1.89 1.43 1bzfA17 ILE 96 HG12 -0.43 0.06 -0.06 -0.04 1.49 1.02 1bzfA17 ILE 96 HG13 -0.87 -0.01 -0.08 -0.04 1.21 0.20 1bzfA17 ILE 96 HG23 -0.92 -0.02 -0.19 -0.04 0.93 -0.25 1bzfA17 ILE 96 HD13 -1.07 0.01 -0.11 -0.04 0.88 -0.32 1bzfA17 ALA 97 H -0.19 0.37 0.36 -0.55 8.40 8.40 1bzfA17 ALA 97 HA 0.37 0.40 0.97 -0.75 4.34 5.33 1bzfA17 ALA 97 HB3 0.28 0.01 0.03 -0.04 1.41 1.68 1bzfA17 GLY 98 H -0.43 0.24 0.31 -0.55 8.43 8.00 1bzfA17 GLY 98 HA2 -1.00 0.15 0.28 -0.51 4.01 2.94 1bzfA17 GLY 98 HA3 -0.15 0.08 0.55 -0.51 4.01 3.98 1bzfA17 GLY 99 H -0.18 -0.05 0.18 -0.55 8.43 7.82 1bzfA17 GLY 99 HA2 -0.08 0.30 0.37 -0.51 4.01 4.09 1bzfA17 GLY 99 HA3 -0.08 0.02 0.40 -0.51 4.01 3.83 1bzfA17 ALA 100 H 0.03 0.21 0.17 -0.55 8.40 8.26 1bzfA17 ALA 100 HA 0.32 0.17 0.46 -0.75 4.34 4.54 1bzfA17 ALA 100 HB3 0.07 0.06 0.10 -0.04 1.41 1.60 1bzfA17 GLN 101 H -0.00 0.02 -0.11 -0.55 8.47 7.83 1bzfA17 GLN 101 HA 0.04 0.17 0.42 -0.75 4.36 4.24 1bzfA17 GLN 101 HB2 -0.01 -0.09 0.04 -0.04 2.15 2.06 1bzfA17 GLN 101 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 1bzfA17 GLN 101 HG2 0.01 0.11 0.02 -0.04 2.40 2.50 1bzfA17 GLN 101 HG3 0.00 -0.12 0.08 -0.04 2.39 2.31 1bzfA17 GLN 101 HE21 -0.01 0.06 0.02 -0.04 6.97 6.99 1bzfA17 GLN 101 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1bzfA17 ILE 102 H -0.10 -0.04 -0.51 -0.55 8.25 7.05 1bzfA17 ILE 102 HA 0.02 0.10 0.38 -0.75 4.18 3.92 1bzfA17 ILE 102 HB -0.47 0.08 -0.55 -0.04 1.89 0.91 1bzfA17 ILE 102 HG12 -0.14 -0.30 0.05 -0.04 1.49 1.06 1bzfA17 ILE 102 HG13 -0.19 0.13 0.24 -0.04 1.21 1.35 1bzfA17 ILE 102 HG23 -0.29 0.04 -0.14 -0.04 0.93 0.50 1bzfA17 ILE 102 HD13 -0.06 0.04 -0.08 -0.04 0.88 0.74 1bzfA17 PHE 103 H -0.11 0.24 -0.38 -0.55 8.34 7.54 1bzfA17 PHE 103 HA -0.17 0.10 0.33 -0.75 4.62 4.13 1bzfA17 PHE 103 HB2 -0.04 0.05 0.14 -0.04 3.15 3.25 1bzfA17 PHE 103 HB3 0.06 0.03 -0.11 -0.04 3.06 3.01 1bzfA17 PHE 103 HD2 -0.45 -0.07 -0.12 -0.04 7.28 6.59 1bzfA17 PHE 103 HE2 -0.06 0.08 -0.18 -0.04 7.38 7.18 1bzfA17 PHE 103 HZ 0.17 0.40 -0.37 -0.04 7.32 7.48 1bzfA17 THR 104 H 0.19 0.39 -0.12 -0.55 8.28 8.19 1bzfA17 THR 104 HA 0.14 0.08 0.33 -0.75 4.39 4.18 1bzfA17 THR 104 HB 0.08 0.03 -0.01 -0.04 4.32 4.38 1bzfA17 THR 104 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 1bzfA17 ALA 105 H 0.17 0.14 -0.81 -0.55 8.40 7.36 1bzfA17 ALA 105 HA 0.06 0.05 0.42 -0.75 4.34 4.12 1bzfA17 ALA 105 HB3 0.13 0.04 0.06 -0.04 1.41 1.61 1bzfA17 PHE 106 H 0.53 0.46 -0.12 -0.55 8.34 8.66 1bzfA17 PHE 106 HA 0.26 0.06 0.53 -0.75 4.62 4.70 1bzfA17 PHE 106 HB2 0.05 0.08 0.02 -0.04 3.15 3.26 1bzfA17 PHE 106 HB3 0.31 0.03 0.02 -0.04 3.06 3.38 1bzfA17 PHE 106 HD2 -0.06 0.13 0.01 -0.04 7.28 7.31 1bzfA17 PHE 106 HE2 -0.63 -0.03 -0.07 -0.04 7.38 6.62 1bzfA17 PHE 106 HZ -0.29 -0.06 -0.03 -0.04 7.32 6.90 1bzfA17 LYS 107 H 0.33 0.16 -0.92 -0.55 8.42 7.44 1bzfA17 LYS 107 HA 0.05 0.04 0.31 -0.75 4.32 3.96 1bzfA17 LYS 107 HB2 0.16 0.04 0.05 -0.04 1.87 2.07 1bzfA17 LYS 107 HB3 0.07 0.09 -0.01 -0.04 1.79 1.90 1bzfA17 LYS 107 HG2 -0.07 0.02 -0.04 -0.04 1.46 1.33 1bzfA17 LYS 107 HG3 -0.23 -0.03 -0.02 -0.04 1.46 1.14 1bzfA17 LYS 107 HD2 -0.15 -0.05 -0.05 -0.04 1.69 1.40 1bzfA17 LYS 107 HD3 -0.04 -0.06 -0.09 -0.04 1.68 1.45 1bzfA17 LYS 107 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1bzfA17 LYS 107 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.85 1bzfA17 ASP 108 H 0.12 0.19 -0.46 -0.55 8.40 7.70 1bzfA17 ASP 108 HA 0.02 0.07 0.43 -0.75 4.63 4.39 1bzfA17 ASP 108 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1bzfA17 ASP 108 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1bzfA17 ASP 109 H 0.16 0.08 -0.31 -0.55 8.40 7.78 1bzfA17 ASP 109 HA 0.03 0.21 0.79 -0.75 4.63 4.91 1bzfA17 ASP 109 HB2 0.10 -0.06 0.08 -0.04 2.71 2.79 1bzfA17 ASP 109 HB3 -0.10 0.04 0.17 -0.04 2.70 2.77 1bzfA17 VAL 110 H 0.11 0.20 -0.61 -0.55 8.24 7.40 1bzfA17 VAL 110 HA 0.37 0.02 0.48 -0.75 4.13 4.24 1bzfA17 VAL 110 HB -0.19 0.00 -0.00 -0.04 2.12 1.90 1bzfA17 VAL 110 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 1bzfA17 VAL 110 HG23 -0.71 -0.06 -0.15 -0.04 0.95 -0.01 1bzfA17 ASP 111 H 0.23 0.11 0.07 -0.55 8.40 8.25 1bzfA17 ASP 111 HA 0.23 0.14 0.92 -0.75 4.63 5.16 1bzfA17 ASP 111 HB2 0.19 0.24 0.34 -0.04 2.71 3.43 1bzfA17 ASP 111 HB3 0.16 -0.11 0.13 -0.04 2.70 2.84 1bzfA17 THR 112 H 0.21 0.44 0.37 -0.55 8.28 8.75 1bzfA17 THR 112 HA 0.17 0.18 0.74 -0.75 4.39 4.73 1bzfA17 THR 112 HB 0.21 -0.10 0.21 -0.04 4.32 4.60 1bzfA17 THR 112 HG23 0.18 0.04 0.12 -0.04 1.22 1.52 1bzfA17 LEU 113 H 0.19 0.38 0.11 -0.55 8.37 8.50 1bzfA17 LEU 113 HA 0.30 0.10 0.75 -0.75 4.35 4.74 1bzfA17 LEU 113 HB2 -0.12 -0.08 -0.00 -0.04 1.64 1.40 1bzfA17 LEU 113 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.61 1bzfA17 LEU 113 HG -0.58 0.19 -0.69 -0.04 1.64 0.53 1bzfA17 LEU 113 HD13 -2.18 -0.01 -0.23 -0.04 0.93 -1.53 1bzfA17 LEU 113 HD23 -0.54 -0.02 -0.10 -0.04 0.89 0.19 1bzfA17 LEU 114 H 0.37 0.47 0.09 -0.55 8.37 8.75 1bzfA17 LEU 114 HA 0.15 0.27 0.89 -0.75 4.35 4.91 1bzfA17 LEU 114 HB2 0.21 0.18 0.37 -0.04 1.64 2.36 1bzfA17 LEU 114 HB3 0.16 -0.03 0.07 -0.04 1.64 1.80 1bzfA17 LEU 114 HG 0.21 -0.15 0.03 -0.04 1.64 1.69 1bzfA17 LEU 114 HD13 0.19 0.02 0.01 -0.04 0.93 1.10 1bzfA17 LEU 114 HD23 0.17 -0.01 0.04 -0.04 0.89 1.06 1bzfA17 VAL 115 H -0.07 0.45 0.34 -0.55 8.24 8.41 1bzfA17 VAL 115 HA -1.22 0.23 0.99 -0.75 4.13 3.38 1bzfA17 VAL 115 HB -0.90 0.01 -0.20 -0.04 2.12 0.98 1bzfA17 VAL 115 HG13 -0.08 -0.00 0.02 -0.04 0.97 0.87 1bzfA17 VAL 115 HG23 -0.46 -0.00 -0.10 -0.04 0.95 0.35 1bzfA17 THR 116 H -0.47 0.37 0.30 -0.55 8.28 7.93 1bzfA17 THR 116 HA -0.31 0.24 1.02 -0.75 4.39 4.59 1bzfA17 THR 116 HB -0.18 -0.09 0.25 -0.04 4.32 4.26 1bzfA17 THR 116 HG23 -0.54 -0.00 -0.18 -0.04 1.22 0.46 1bzfA17 ARG 117 H -0.21 0.38 0.27 -0.55 8.46 8.34 1bzfA17 ARG 117 HA -0.20 0.29 0.77 -0.75 4.34 4.45 1bzfA17 ARG 117 HB2 -0.14 -0.02 0.20 -0.04 1.90 1.91 1bzfA17 ARG 117 HB3 -0.13 -0.00 -0.03 -0.04 1.80 1.60 1bzfA17 ARG 117 HG2 -0.14 0.05 -0.09 -0.04 1.67 1.45 1bzfA17 ARG 117 HG3 -0.16 -0.00 -0.06 -0.04 1.67 1.41 1bzfA17 ARG 117 HD2 -0.11 -0.01 -0.01 -0.04 3.22 3.04 1bzfA17 ARG 117 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.01 1bzfA17 LEU 118 H -0.26 0.13 0.37 -0.55 8.37 8.07 1bzfA17 LEU 118 HA -0.14 0.31 1.11 -0.75 4.35 4.88 1bzfA17 LEU 118 HB2 -0.60 -0.07 0.12 -0.04 1.64 1.05 1bzfA17 LEU 118 HB3 -0.24 0.06 0.05 -0.04 1.64 1.46 1bzfA17 LEU 118 HG -0.30 0.19 -0.05 -0.04 1.64 1.44 1bzfA17 LEU 118 HD13 -0.54 -0.00 -0.40 -0.04 0.93 -0.05 1bzfA17 LEU 118 HD23 -1.18 -0.03 -0.12 -0.04 0.89 -0.48 1bzfA17 ALA 119 H -0.07 0.63 0.20 -0.55 8.40 8.62 1bzfA17 ALA 119 HA -0.08 -0.00 0.42 -0.75 4.34 3.93 1bzfA17 ALA 119 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1bzfA17 GLY 120 H -0.03 0.36 0.02 -0.55 8.43 8.23 1bzfA17 GLY 120 HA2 -0.18 -0.02 0.56 -0.51 4.01 3.86 1bzfA17 GLY 120 HA3 -0.08 0.00 0.29 -0.51 4.01 3.71 1bzfA17 SER 121 H -0.37 0.09 0.19 -0.55 8.46 7.84 1bzfA17 SER 121 HA -0.18 0.01 0.59 -0.75 4.49 4.16 1bzfA17 SER 121 HB2 -0.11 -0.01 -0.02 -0.04 3.95 3.77 1bzfA17 SER 121 HB3 -0.14 0.06 0.07 -0.04 3.93 3.88 1bzfA17 PHE 122 H 0.09 0.12 0.10 -0.55 8.34 8.10 1bzfA17 PHE 122 HA 0.12 0.13 0.71 -0.75 4.62 4.83 1bzfA17 PHE 122 HB2 0.49 -0.08 -0.06 -0.04 3.15 3.45 1bzfA17 PHE 122 HB3 0.31 0.07 -0.15 -0.04 3.06 3.25 1bzfA17 PHE 122 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 1bzfA17 PHE 122 HE2 0.01 0.01 -0.12 -0.04 7.38 7.25 1bzfA17 PHE 122 HZ 0.09 -0.08 -0.14 -0.04 7.32 7.14 1bzfA17 GLU 123 H 0.18 0.15 0.09 -0.55 8.60 8.49 1bzfA17 GLU 123 HA 0.12 0.11 0.67 -0.75 4.29 4.44 1bzfA17 GLU 123 HB2 0.08 -0.01 0.11 -0.04 2.09 2.24 1bzfA17 GLU 123 HB3 0.07 0.08 0.02 -0.04 1.99 2.12 1bzfA17 GLU 123 HG2 0.04 0.03 -0.00 -0.04 2.34 2.36 1bzfA17 GLU 123 HG3 0.06 0.05 -0.03 -0.04 2.34 2.37 1bzfA17 GLY 124 H 0.09 0.14 0.05 -0.55 8.43 8.16 1bzfA17 GLY 124 HA2 0.04 0.17 0.71 -0.51 4.01 4.42 1bzfA17 GLY 124 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 1bzfA17 ASP 125 H 0.01 0.08 0.31 -0.55 8.40 8.25 1bzfA17 ASP 125 HA 0.02 0.22 0.80 -0.75 4.63 4.91 1bzfA17 ASP 125 HB2 -0.01 0.05 -0.14 -0.04 2.71 2.56 1bzfA17 ASP 125 HB3 -0.02 -0.11 0.06 -0.04 2.70 2.59 1bzfA17 THR 126 H -0.00 -0.02 0.24 -0.55 8.28 7.95 1bzfA17 THR 126 HA 0.02 0.17 0.87 -0.75 4.39 4.69 1bzfA17 THR 126 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1bzfA17 THR 126 HG23 0.02 0.05 0.03 -0.04 1.22 1.27 1bzfA17 LYS 127 H 0.04 0.13 0.18 -0.55 8.42 8.22 1bzfA17 LYS 127 HA 0.10 0.19 0.92 -0.75 4.32 4.77 1bzfA17 LYS 127 HB2 0.05 -0.07 0.05 -0.04 1.87 1.85 1bzfA17 LYS 127 HB3 0.07 0.12 0.18 -0.04 1.79 2.12 1bzfA17 LYS 127 HG2 0.07 0.15 -0.02 -0.04 1.46 1.62 1bzfA17 LYS 127 HG3 0.05 -0.09 -0.17 -0.04 1.46 1.21 1bzfA17 LYS 127 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 1bzfA17 LYS 127 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1bzfA17 LYS 127 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 1bzfA17 LYS 127 HE3 0.06 0.07 0.12 -0.04 2.99 3.19 1bzfA17 MET 128 H 0.10 0.29 -0.00 -0.55 8.47 8.31 1bzfA17 MET 128 HA 0.03 0.01 0.59 -0.75 4.52 4.39 1bzfA17 MET 128 HB2 0.20 0.01 -0.12 -0.04 2.15 2.20 1bzfA17 MET 128 HB3 0.13 0.09 -0.07 -0.04 2.03 2.13 1bzfA17 MET 128 HG2 -0.15 -0.08 -0.03 -0.04 2.63 2.32 1bzfA17 MET 128 HG3 0.20 0.02 -0.11 -0.04 2.56 2.63 1bzfA17 MET 128 HE3 -1.11 -0.03 -0.08 -0.04 2.10 0.84 1bzfA17 ILE 129 H -0.08 0.01 0.09 -0.55 8.25 7.72 1bzfA17 ILE 129 HA -0.00 0.09 0.36 -0.75 4.18 3.87 1bzfA17 ILE 129 HB -0.03 0.11 0.01 -0.04 1.89 1.94 1bzfA17 ILE 129 HG12 -0.15 -0.08 0.02 -0.04 1.49 1.23 1bzfA17 ILE 129 HG13 -0.19 0.01 -0.33 -0.04 1.21 0.66 1bzfA17 ILE 129 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1bzfA17 ILE 129 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1bzfA17 PRO 130 HA 0.05 0.08 0.49 -0.51 4.44 4.55 1bzfA17 PRO 130 HB2 0.00 0.02 0.01 -0.04 2.28 2.28 1bzfA17 PRO 130 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1bzfA17 PRO 130 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 1bzfA17 PRO 130 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1bzfA17 PRO 130 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 1bzfA17 PRO 130 HD3 0.00 0.10 0.19 -0.04 3.65 3.90 1bzfA17 LEU 131 H 0.02 0.18 0.14 -0.55 8.37 8.15 1bzfA17 LEU 131 HA -0.28 0.16 0.64 -0.75 4.35 4.12 1bzfA17 LEU 131 HB2 -0.85 -0.02 -0.03 -0.04 1.64 0.69 1bzfA17 LEU 131 HB3 -0.98 0.04 -0.13 -0.04 1.64 0.53 1bzfA17 LEU 131 HG -0.29 0.05 -0.32 -0.04 1.64 1.04 1bzfA17 LEU 131 HD13 -0.59 -0.00 -0.14 -0.04 0.93 0.17 1bzfA17 LEU 131 HD23 -0.49 0.02 -0.19 -0.04 0.89 0.19 1bzfA17 ASN 132 H -0.25 0.22 0.01 -0.55 8.53 7.97 1bzfA17 ASN 132 HA -0.05 0.09 0.56 -0.75 4.76 4.60 1bzfA17 ASN 132 HB2 -0.08 0.05 0.06 -0.04 2.88 2.88 1bzfA17 ASN 132 HB3 -0.08 0.07 0.16 -0.04 2.79 2.90 1bzfA17 ASN 132 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.94 1bzfA17 ASN 132 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.63 1bzfA17 TRP 133 H 0.06 0.39 0.09 -0.55 7.97 7.97 1bzfA17 TRP 133 HA 0.06 0.12 0.35 -0.75 4.62 4.39 1bzfA17 TRP 133 HB2 -0.11 0.01 0.03 -0.04 3.23 3.12 1bzfA17 TRP 133 HB3 -0.37 0.01 0.03 -0.04 3.23 2.87 1bzfA17 TRP 133 HD1 -0.09 0.06 0.05 -0.04 7.22 7.21 1bzfA17 TRP 133 HE1 -0.07 -0.02 -0.01 -0.04 10.20 10.06 1bzfA17 TRP 133 HE3 -1.33 -0.02 -0.07 -0.04 7.59 6.13 1bzfA17 TRP 133 HZ2 0.18 0.01 -0.10 -0.04 7.44 7.48 1bzfA17 TRP 133 HZ3 -1.15 0.01 -0.08 -0.04 7.13 5.88 1bzfA17 TRP 133 HH2 0.06 0.03 -0.15 -0.04 7.19 7.09 1bzfA17 ASP 134 H 0.13 0.04 -0.33 -0.55 8.40 7.70 1bzfA17 ASP 134 HA 0.15 0.13 0.43 -0.75 4.63 4.58 1bzfA17 ASP 134 HB2 0.09 -0.05 0.07 -0.04 2.71 2.78 1bzfA17 ASP 134 HB3 0.04 0.02 -0.03 -0.04 2.70 2.69 1bzfA17 ASP 135 H 0.07 0.14 -1.09 -0.55 8.40 6.98 1bzfA17 ASP 135 HA -0.10 0.18 0.75 -0.75 4.63 4.72 1bzfA17 ASP 135 HB2 -0.16 -0.09 -0.18 -0.04 2.71 2.25 1bzfA17 ASP 135 HB3 -0.48 0.08 0.02 -0.04 2.70 2.28 1bzfA17 PHE 136 H 0.23 0.32 -0.06 -0.55 8.34 8.27 1bzfA17 PHE 136 HA 0.17 0.16 0.77 -0.75 4.62 4.97 1bzfA17 PHE 136 HB2 0.25 -0.00 -0.03 -0.04 3.15 3.33 1bzfA17 PHE 136 HB3 0.51 -0.17 0.01 -0.04 3.06 3.36 1bzfA17 PHE 136 HD2 -0.05 -0.05 -0.34 -0.04 7.28 6.81 1bzfA17 PHE 136 HE2 -0.19 0.05 -0.11 -0.04 7.38 7.10 1bzfA17 PHE 136 HZ -0.20 0.02 -0.18 -0.04 7.32 6.91 1bzfA17 THR 137 H 0.62 0.18 0.21 -0.55 8.28 8.74 1bzfA17 THR 137 HA 0.31 0.08 0.76 -0.75 4.39 4.79 1bzfA17 THR 137 HB 0.13 -0.03 0.10 -0.04 4.32 4.48 1bzfA17 THR 137 HG23 0.04 0.02 -0.02 -0.04 1.22 1.21 1bzfA17 LYS 138 H -0.60 0.15 0.12 -0.55 8.42 7.54 1bzfA17 LYS 138 HA -0.91 0.04 0.57 -0.75 4.32 3.27 1bzfA17 LYS 138 HB2 -2.61 -0.03 0.09 -0.04 1.87 -0.72 1bzfA17 LYS 138 HB3 -0.74 0.02 0.10 -0.04 1.79 1.13 1bzfA17 LYS 138 HG2 -0.47 0.02 -0.25 -0.04 1.46 0.71 1bzfA17 LYS 138 HG3 -0.99 0.01 -0.03 -0.04 1.46 0.41 1bzfA17 LYS 138 HD2 -0.25 -0.04 -0.07 -0.04 1.69 1.29 1bzfA17 LYS 138 HD3 -0.60 -0.02 -0.04 -0.04 1.68 0.98 1bzfA17 LYS 138 HE2 -0.33 0.00 -0.05 -0.04 2.99 2.58 1bzfA17 LYS 138 HE3 -0.26 0.02 -0.15 -0.04 2.99 2.57 1bzfA17 VAL 139 H -0.20 0.40 0.45 -0.55 8.24 8.34 1bzfA17 VAL 139 HA -0.09 0.13 0.76 -0.75 4.13 4.18 1bzfA17 VAL 139 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1bzfA17 VAL 139 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 1bzfA17 VAL 139 HG23 -0.01 0.06 0.12 -0.04 0.95 1.08 1bzfA17 SER 140 H -0.13 0.29 0.30 -0.55 8.46 8.37 1bzfA17 SER 140 HA -0.08 0.12 0.55 -0.75 4.49 4.33 1bzfA17 SER 140 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 1bzfA17 SER 140 HB3 -0.03 0.13 -0.11 -0.04 3.93 3.87 1bzfA17 SER 141 H -0.05 0.23 0.13 -0.55 8.46 8.22 1bzfA17 SER 141 HA -0.00 0.25 0.73 -0.75 4.49 4.72 1bzfA17 SER 141 HB2 -0.03 0.00 -0.16 -0.04 3.95 3.72 1bzfA17 SER 141 HB3 -0.08 0.02 -0.18 -0.04 3.93 3.65 1bzfA17 ARG 142 H 0.05 0.53 0.22 -0.55 8.46 8.70 1bzfA17 ARG 142 HA -0.01 0.12 0.86 -0.75 4.34 4.55 1bzfA17 ARG 142 HB2 -0.02 0.02 0.10 -0.04 1.90 1.95 1bzfA17 ARG 142 HB3 0.05 -0.06 0.19 -0.04 1.80 1.94 1bzfA17 ARG 142 HG2 -0.07 -0.01 -0.02 -0.04 1.67 1.53 1bzfA17 ARG 142 HG3 -0.01 0.12 -0.02 -0.04 1.67 1.71 1bzfA17 ARG 142 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 1bzfA17 ARG 142 HD3 -0.04 0.00 0.00 -0.04 3.22 3.15 1bzfA17 THR 143 H -0.03 0.18 0.21 -0.55 8.28 8.09 1bzfA17 THR 143 HA -0.09 0.10 0.85 -0.75 4.39 4.50 1bzfA17 THR 143 HB -0.05 -0.00 0.05 -0.04 4.32 4.27 1bzfA17 THR 143 HG23 -0.09 -0.00 -0.01 -0.04 1.22 1.08 1bzfA17 VAL 144 H -0.22 0.44 0.31 -0.55 8.24 8.22 1bzfA17 VAL 144 HA -0.09 0.07 0.63 -0.75 4.13 3.99 1bzfA17 VAL 144 HB -0.03 0.10 -0.24 -0.04 2.12 1.91 1bzfA17 VAL 144 HG13 -0.46 0.00 -0.05 -0.04 0.97 0.42 1bzfA17 VAL 144 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1bzfA17 GLU 145 H -0.07 0.18 0.12 -0.55 8.60 8.29 1bzfA17 GLU 145 HA -0.09 0.04 0.91 -0.75 4.29 4.40 1bzfA17 GLU 145 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.15 1bzfA17 GLU 145 HB3 -0.03 0.12 -0.01 -0.04 1.99 2.03 1bzfA17 GLU 145 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1bzfA17 GLU 145 HG3 -0.06 0.01 -0.02 -0.04 2.34 2.22 1bzfA17 ASP 146 H 0.00 0.10 -0.04 -0.55 8.40 7.92 1bzfA17 ASP 146 HA 0.06 0.11 0.45 -0.75 4.63 4.50 1bzfA17 ASP 146 HB2 0.15 0.32 0.04 -0.04 2.71 3.17 1bzfA17 ASP 146 HB3 0.08 -0.07 -0.06 -0.04 2.70 2.60 1bzfA17 THR 147 H 0.06 0.08 0.13 -0.55 8.28 8.00 1bzfA17 THR 147 HA 0.03 0.15 0.47 -0.75 4.39 4.29 1bzfA17 THR 147 HB 0.04 0.03 0.02 -0.04 4.32 4.37 1bzfA17 THR 147 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1bzfA17 ASN 148 H 0.06 0.00 -0.03 -0.55 8.53 8.01 1bzfA17 ASN 148 HA 0.03 0.29 0.80 -0.75 4.76 5.13 1bzfA17 ASN 148 HB2 0.06 0.06 0.07 -0.04 2.88 3.03 1bzfA17 ASN 148 HB3 0.08 -0.16 0.10 -0.04 2.79 2.77 1bzfA17 ASN 148 HD21 0.05 0.03 0.02 -0.04 7.03 7.09 1bzfA17 ASN 148 HD22 0.04 0.03 0.04 -0.04 7.74 7.81 1bzfA17 PRO 149 HA 0.00 0.12 0.29 -0.51 4.44 4.34 1bzfA17 PRO 149 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.23 1bzfA17 PRO 149 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1bzfA17 PRO 149 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1bzfA17 PRO 149 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1bzfA17 PRO 149 HD2 0.02 0.06 0.25 -0.04 3.68 3.96 1bzfA17 PRO 149 HD3 0.01 0.28 0.20 -0.04 3.65 4.11 1bzfA17 ALA 150 H 0.03 0.11 -0.28 -0.55 8.40 7.71 1bzfA17 ALA 150 HA -0.01 0.13 0.41 -0.75 4.34 4.12 1bzfA17 ALA 150 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1bzfA17 LEU 151 H 0.07 0.11 -0.34 -0.55 8.37 7.67 1bzfA17 LEU 151 HA 0.10 0.08 0.44 -0.75 4.35 4.20 1bzfA17 LEU 151 HB2 0.08 0.01 0.18 -0.04 1.64 1.87 1bzfA17 LEU 151 HB3 0.09 -0.06 0.21 -0.04 1.64 1.84 1bzfA17 LEU 151 HG 0.14 -0.05 0.02 -0.04 1.64 1.71 1bzfA17 LEU 151 HD13 0.10 -0.02 0.11 -0.04 0.93 1.07 1bzfA17 LEU 151 HD23 0.10 0.02 0.06 -0.04 0.89 1.03 1bzfA17 THR 152 H 0.04 0.12 -1.03 -0.55 8.28 6.86 1bzfA17 THR 152 HA 0.01 -0.04 0.67 -0.75 4.39 4.27 1bzfA17 THR 152 HB -0.07 0.01 0.15 -0.04 4.32 4.37 1bzfA17 THR 152 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.18 1bzfA17 HIS 153 H -0.35 0.48 0.41 -0.55 8.41 8.40 1bzfA17 HIS 153 HA -0.18 0.11 0.64 -0.75 4.63 4.44 1bzfA17 HIS 153 HB2 -0.36 0.01 0.01 -0.04 3.26 2.89 1bzfA17 HIS 153 HB3 -0.25 0.04 -0.04 -0.04 3.20 2.90 1bzfA17 HIS 153 HD2 -0.91 -0.00 -0.26 -0.04 6.97 5.75 1bzfA17 HIS 153 HE1 0.00 -0.08 -0.07 -0.04 7.75 7.56 1bzfA17 THR 154 H -0.17 0.42 0.31 -0.55 8.28 8.30 1bzfA17 THR 154 HA -0.20 0.18 0.98 -0.75 4.39 4.60 1bzfA17 THR 154 HB -0.10 -0.04 0.04 -0.04 4.32 4.18 1bzfA17 THR 154 HG23 -0.05 0.01 -0.28 -0.04 1.22 0.85 1bzfA17 TYR 155 H 0.05 0.74 0.27 -0.55 8.29 8.80 1bzfA17 TYR 155 HA -0.04 0.17 0.79 -0.75 4.56 4.72 1bzfA17 TYR 155 HB2 -0.10 -0.05 0.31 -0.04 3.06 3.18 1bzfA17 TYR 155 HB3 -0.07 0.06 0.07 -0.04 2.98 2.99 1bzfA17 TYR 155 HD2 -0.08 0.10 -0.04 -0.04 7.15 7.09 1bzfA17 TYR 155 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 1bzfA17 GLU 156 H 0.01 0.49 0.42 -0.55 8.60 8.97 1bzfA17 GLU 156 HA 0.06 0.03 0.64 -0.75 4.29 4.27 1bzfA17 GLU 156 HB2 0.16 0.04 0.24 -0.04 2.09 2.49 1bzfA17 GLU 156 HB3 0.56 -0.01 0.05 -0.04 1.99 2.55 1bzfA17 GLU 156 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 1bzfA17 GLU 156 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1bzfA17 VAL 157 H -0.01 0.33 0.30 -0.55 8.24 8.31 1bzfA17 VAL 157 HA 0.24 0.17 0.93 -0.75 4.13 4.72 1bzfA17 VAL 157 HB 0.03 -0.02 0.24 -0.04 2.12 2.33 1bzfA17 VAL 157 HG13 0.11 -0.00 -0.03 -0.04 0.97 1.01 1bzfA17 VAL 157 HG23 0.10 0.05 -0.22 -0.04 0.95 0.83 1bzfA17 TRP 158 H 0.59 0.37 0.14 -0.55 7.97 8.52 1bzfA17 TRP 158 HA 0.13 0.13 0.81 -0.75 4.62 4.94 1bzfA17 TRP 158 HB2 0.09 0.04 0.04 -0.04 3.23 3.36 1bzfA17 TRP 158 HB3 0.21 -0.07 -0.03 -0.04 3.23 3.31 1bzfA17 TRP 158 HD1 0.17 0.10 -0.13 -0.04 7.22 7.32 1bzfA17 TRP 158 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.04 1bzfA17 TRP 158 HE3 0.33 -0.03 -0.33 -0.04 7.59 7.52 1bzfA17 TRP 158 HZ2 -0.11 -0.00 -0.03 -0.04 7.44 7.25 1bzfA17 TRP 158 HZ3 0.20 0.15 -0.07 -0.04 7.13 7.36 1bzfA17 TRP 158 HH2 0.03 0.02 -0.02 -0.04 7.19 7.17 1bzfA17 GLN 159 H 0.41 0.31 0.28 -0.55 8.47 8.92 1bzfA17 GLN 159 HA 0.27 0.15 0.78 -0.75 4.36 4.81 1bzfA17 GLN 159 HB2 0.15 0.02 0.03 -0.04 2.15 2.32 1bzfA17 GLN 159 HB3 0.16 0.06 -0.09 -0.04 2.02 2.11 1bzfA17 GLN 159 HG2 0.16 0.04 0.08 -0.04 2.40 2.63 1bzfA17 GLN 159 HG3 0.13 -0.04 -0.40 -0.04 2.39 2.04 1bzfA17 GLN 159 HE21 0.11 0.02 -0.00 -0.04 6.97 7.06 1bzfA17 GLN 159 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.69 1bzfA17 LYS 160 H 0.33 0.29 0.10 -0.55 8.42 8.59 1bzfA17 LYS 160 HA 0.11 0.09 0.57 -0.75 4.32 4.34 1bzfA17 LYS 160 HB2 0.35 0.16 0.26 -0.04 1.87 2.60 1bzfA17 LYS 160 HB3 0.12 -0.07 0.27 -0.04 1.79 2.07 1bzfA17 LYS 160 HG2 -0.13 -0.06 -0.07 -0.04 1.46 1.15 1bzfA17 LYS 160 HG3 -0.42 0.07 0.08 -0.04 1.46 1.15 1bzfA17 LYS 160 HD2 0.03 0.19 0.11 -0.04 1.69 1.98 1bzfA17 LYS 160 HD3 -0.01 -0.09 0.03 -0.04 1.68 1.57 1bzfA17 LYS 160 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1bzfA17 LYS 160 HE3 -0.12 -0.08 -0.00 -0.04 2.99 2.75 1bzfA17 LYS 161 H 0.09 0.27 0.20 -0.55 8.42 8.42 1bzfA17 LYS 161 HA 0.04 0.04 0.68 -0.75 4.32 4.32 1bzfA17 LYS 161 HB2 0.09 0.03 -0.35 -0.04 1.87 1.59 1bzfA17 LYS 161 HB3 0.08 0.02 0.03 -0.04 1.79 1.88 1bzfA17 LYS 161 HG2 0.04 -0.07 -0.17 -0.04 1.46 1.22 1bzfA17 LYS 161 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1bzfA17 LYS 161 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 1bzfA17 LYS 161 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1bzfA17 LYS 161 HE2 0.05 0.03 -0.06 -0.04 2.99 2.96 1bzfA17 LYS 161 HE3 0.04 0.01 -0.12 -0.04 2.99 2.88 1bzfA17 ALA 162 H 0.01 0.13 -0.01 -0.55 8.40 7.98 1bzfA17 ALA 162 HA 0.00 0.17 0.30 -0.75 4.34 4.05 1bzfA17 ALA 162 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43