============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 15 1.040 20.814 -2.255 -69.465 -99.200 -91.000 TRP6 15 1.020 21.853 -1.702 -71.515 -99.200 -91.000 PHE 18 1.000 16.754 2.888 -72.194 -99.200 -91.000 PHE 23 1.000 14.688 15.344 -79.425 -99.200 -91.000 HIS 30 0.900 23.676 18.072 -90.127 -99.200 -91.000 HIS 32 0.900 22.076 16.300 -82.756 -99.200 -91.000 TYR 37 0.840 14.740 1.943 -67.941 -99.200 -91.000 HIS 43 0.900 6.422 19.498 -59.832 -99.200 -91.000 HIS 51 0.900 28.185 8.425 -75.668 -99.200 -91.000 PHE 61 1.000 32.050 -4.619 -80.980 -99.200 -91.000 PHE 69 1.000 35.193 -0.159 -73.136 -99.200 -91.000 TYR 88 0.840 24.613 8.237 -80.096 -99.200 -91.000 HIS 89 0.900 25.624 17.277 -79.141 -99.200 -91.000 TYR 105 0.840 41.224 8.126 -82.878 -99.200 -91.000 TYR 112 0.840 52.914 15.144 -83.714 -99.200 -91.000 HIS 119 0.900 44.608 24.508 -80.907 -99.200 -91.000 PHE 123 1.000 37.850 21.171 -87.479 -99.200 -91.000 PHE 130 1.000 28.644 20.046 -75.152 -99.200 -91.000 PHE 137 1.000 18.747 17.208 -70.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bz0B1 MET 1 HA 0.00 -0.14 0.26 -0.75 4.52 3.88 2bz0B1 MET 1 HB2 0.02 0.02 0.07 -0.04 2.15 2.21 2bz0B1 MET 1 HB3 0.02 0.00 0.09 -0.04 2.03 2.10 2bz0B1 MET 1 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 2bz0B1 MET 1 HG3 0.03 0.13 -0.07 -0.04 2.56 2.61 2bz0B1 MET 1 HE3 0.01 0.05 0.06 -0.04 2.10 2.18 2bz0B1 GLN 2 H -0.01 0.05 0.13 -0.55 8.47 8.09 2bz0B1 GLN 2 HA 0.01 0.25 0.89 -0.75 4.36 4.76 2bz0B1 GLN 2 HB2 -0.01 -0.06 -0.01 -0.04 2.15 2.03 2bz0B1 GLN 2 HB3 0.00 -0.07 0.15 -0.04 2.02 2.06 2bz0B1 GLN 2 HG2 -0.00 0.08 -0.10 -0.04 2.40 2.33 2bz0B1 GLN 2 HG3 -0.01 0.03 -0.14 -0.04 2.39 2.23 2bz0B1 GLN 2 HE21 -0.02 -0.17 -0.24 -0.04 6.97 6.50 2bz0B1 GLN 2 HE22 -0.02 0.12 -0.12 -0.04 7.69 7.63 2bz0B1 LEU 3 H 0.01 0.11 0.06 -0.55 8.37 8.01 2bz0B1 LEU 3 HA 0.06 0.23 1.08 -0.75 4.35 4.97 2bz0B1 LEU 3 HB2 -0.01 0.03 -0.14 -0.04 1.64 1.48 2bz0B1 LEU 3 HB3 0.11 0.00 -0.06 -0.04 1.64 1.66 2bz0B1 LEU 3 HG -0.07 -0.12 -0.19 -0.04 1.64 1.22 2bz0B1 LEU 3 HD13 -0.26 -0.01 -0.16 -0.04 0.93 0.47 2bz0B1 LEU 3 HD23 0.03 0.00 -0.24 -0.04 0.89 0.64 2bz0B1 LYS 4 H 0.14 0.40 0.27 -0.55 8.42 8.68 2bz0B1 LYS 4 HA 0.10 0.16 0.75 -0.75 4.32 4.57 2bz0B1 LYS 4 HB2 0.05 0.07 0.02 -0.04 1.87 1.97 2bz0B1 LYS 4 HB3 0.05 0.04 -0.15 -0.04 1.79 1.69 2bz0B1 LYS 4 HG2 0.06 0.07 -0.01 -0.04 1.46 1.54 2bz0B1 LYS 4 HG3 0.06 -0.06 -0.16 -0.04 1.46 1.26 2bz0B1 LYS 4 HD2 0.03 0.04 -0.10 -0.04 1.69 1.62 2bz0B1 LYS 4 HD3 0.03 0.01 -0.08 -0.04 1.68 1.59 2bz0B1 LYS 4 HE2 0.03 0.01 -0.11 -0.04 2.99 2.87 2bz0B1 LYS 4 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2bz0B1 ARG 5 H 0.12 0.21 0.12 -0.55 8.46 8.35 2bz0B1 ARG 5 HA -0.11 0.13 0.71 -0.75 4.34 4.32 2bz0B1 ARG 5 HB2 0.21 0.01 0.07 -0.04 1.90 2.15 2bz0B1 ARG 5 HB3 0.06 0.01 0.20 -0.04 1.80 2.03 2bz0B1 ARG 5 HG2 -0.06 -0.03 -0.17 -0.04 1.67 1.36 2bz0B1 ARG 5 HG3 -0.27 0.01 -0.03 -0.04 1.67 1.34 2bz0B1 ARG 5 HD2 0.12 0.05 -0.07 -0.04 3.22 3.28 2bz0B1 ARG 5 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 2bz0B1 VAL 6 H -0.13 0.55 0.35 -0.55 8.24 8.46 2bz0B1 VAL 6 HA -0.02 0.25 1.04 -0.75 4.13 4.65 2bz0B1 VAL 6 HB -0.01 -0.02 0.06 -0.04 2.12 2.12 2bz0B1 VAL 6 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 2bz0B1 VAL 6 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.67 2bz0B1 ALA 7 H -0.15 0.27 0.22 -0.55 8.40 8.19 2bz0B1 ALA 7 HA -0.05 0.08 0.40 -0.75 4.34 4.01 2bz0B1 ALA 7 HB3 -0.04 0.07 0.05 -0.04 1.41 1.44 2bz0B1 GLU 8 H -0.04 0.31 0.26 -0.55 8.60 8.58 2bz0B1 GLU 8 HA -0.06 0.30 0.93 -0.75 4.29 4.71 2bz0B1 GLU 8 HB2 -0.02 0.05 0.05 -0.04 2.09 2.12 2bz0B1 GLU 8 HB3 -0.07 -0.01 -0.08 -0.04 1.99 1.79 2bz0B1 GLU 8 HG2 -0.03 -0.08 -0.01 -0.04 2.34 2.18 2bz0B1 GLU 8 HG3 -0.02 0.00 -0.12 -0.04 2.34 2.16 2bz0B1 ALA 9 H -0.01 0.58 0.40 -0.55 8.40 8.83 2bz0B1 ALA 9 HA -0.00 0.11 0.69 -0.75 4.34 4.38 2bz0B1 ALA 9 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2bz0B1 LYS 10 H 0.01 0.14 0.20 -0.55 8.42 8.22 2bz0B1 LYS 10 HA 0.04 0.16 0.74 -0.75 4.32 4.51 2bz0B1 LYS 10 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2bz0B1 LYS 10 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 2bz0B1 LYS 10 HG2 0.05 0.00 -0.22 -0.04 1.46 1.25 2bz0B1 LYS 10 HG3 0.03 0.02 0.00 -0.04 1.46 1.47 2bz0B1 LYS 10 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2bz0B1 LYS 10 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2bz0B1 LYS 10 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2bz0B1 LYS 10 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 2bz0B1 LEU 11 H 0.11 0.86 0.42 -0.55 8.37 9.21 2bz0B1 LEU 11 HA 0.06 0.22 0.99 -0.75 4.35 4.87 2bz0B1 LEU 11 HB2 0.05 -0.03 -0.03 -0.04 1.64 1.59 2bz0B1 LEU 11 HB3 0.15 -0.04 0.13 -0.04 1.64 1.83 2bz0B1 LEU 11 HG 0.09 0.05 -0.35 -0.04 1.64 1.39 2bz0B1 LEU 11 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2bz0B1 LEU 11 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.66 2bz0B1 PRO 12 HA 0.14 0.06 0.58 -0.51 4.44 4.71 2bz0B1 PRO 12 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2bz0B1 PRO 12 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 2bz0B1 PRO 12 HG2 0.04 0.02 0.14 -0.04 2.03 2.18 2bz0B1 PRO 12 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2bz0B1 PRO 12 HD2 0.04 0.12 0.25 -0.04 3.68 4.05 2bz0B1 PRO 12 HD3 0.05 0.14 -0.11 -0.04 3.65 3.68 2bz0B1 THR 13 H 0.22 0.52 0.28 -0.55 8.28 8.74 2bz0B1 THR 13 HA 0.09 0.20 0.82 -0.75 4.39 4.75 2bz0B1 THR 13 HB 0.35 -0.00 0.11 -0.04 4.32 4.74 2bz0B1 THR 13 HG23 0.30 0.08 -0.26 -0.04 1.22 1.29 2bz0B1 PRO 14 HA -0.14 0.11 0.47 -0.51 4.44 4.37 2bz0B1 PRO 14 HB2 -0.62 0.05 0.07 -0.04 2.28 1.74 2bz0B1 PRO 14 HB3 -0.30 0.02 0.11 -0.04 2.02 1.81 2bz0B1 PRO 14 HG2 -1.63 0.04 0.01 -0.04 2.03 0.41 2bz0B1 PRO 14 HG3 -0.60 0.04 0.05 -0.04 2.03 1.48 2bz0B1 PRO 14 HD2 -0.09 0.11 0.22 -0.04 3.68 3.88 2bz0B1 PRO 14 HD3 -0.15 0.15 0.13 -0.04 3.65 3.73 2bz0B1 TRP 15 H 0.33 0.03 -0.60 -0.55 7.97 7.18 2bz0B1 TRP 15 HA 0.05 0.20 0.80 -0.75 4.62 4.92 2bz0B1 TRP 15 HB2 0.21 0.01 -0.11 -0.04 3.23 3.29 2bz0B1 TRP 15 HB3 -0.06 0.03 0.06 -0.04 3.23 3.23 2bz0B1 TRP 15 HD1 -0.01 0.04 -0.02 -0.04 7.22 7.19 2bz0B1 TRP 15 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.10 2bz0B1 TRP 15 HE3 0.17 0.01 -0.08 -0.04 7.59 7.65 2bz0B1 TRP 15 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2bz0B1 TRP 15 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 7.00 2bz0B1 TRP 15 HH2 -0.04 -0.03 -0.01 -0.04 7.19 7.07 2bz0B1 GLY 16 H 0.25 0.39 -0.10 -0.55 8.43 8.42 2bz0B1 GLY 16 HA2 0.13 0.00 0.30 -0.51 4.01 3.93 2bz0B1 GLY 16 HA3 0.21 0.24 0.92 -0.51 4.01 4.87 2bz0B1 ASP 17 H -0.00 0.12 0.17 -0.55 8.40 8.15 2bz0B1 ASP 17 HA 0.16 0.18 0.78 -0.75 4.63 4.99 2bz0B1 ASP 17 HB2 -0.05 -0.00 0.11 -0.04 2.71 2.72 2bz0B1 ASP 17 HB3 0.02 0.03 -0.03 -0.04 2.70 2.67 2bz0B1 PHE 18 H 0.28 0.44 0.32 -0.55 8.34 8.83 2bz0B1 PHE 18 HA 0.10 0.31 0.83 -0.75 4.62 5.10 2bz0B1 PHE 18 HB2 0.11 0.07 0.09 -0.04 3.15 3.38 2bz0B1 PHE 18 HB3 0.09 -0.07 -0.14 -0.04 3.06 2.90 2bz0B1 PHE 18 HD2 0.19 0.02 -0.41 -0.04 7.28 7.03 2bz0B1 PHE 18 HE2 0.11 -0.04 -0.23 -0.04 7.38 7.18 2bz0B1 PHE 18 HZ -0.38 0.05 -0.13 -0.04 7.32 6.82 2bz0B1 LEU 19 H 0.17 0.76 0.38 -0.55 8.37 9.15 2bz0B1 LEU 19 HA 0.07 0.13 0.89 -0.75 4.35 4.68 2bz0B1 LEU 19 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2bz0B1 LEU 19 HB3 0.07 0.00 0.24 -0.04 1.64 1.92 2bz0B1 LEU 19 HG 0.04 -0.02 -0.30 -0.04 1.64 1.31 2bz0B1 LEU 19 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 2bz0B1 LEU 19 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2bz0B1 MET 20 H 0.05 0.69 0.37 -0.55 8.47 9.03 2bz0B1 MET 20 HA 0.06 0.36 1.23 -0.75 4.52 5.42 2bz0B1 MET 20 HB2 0.00 -0.00 0.06 -0.04 2.15 2.17 2bz0B1 MET 20 HB3 0.03 -0.02 0.02 -0.04 2.03 2.02 2bz0B1 MET 20 HG2 0.01 0.04 0.10 -0.04 2.63 2.73 2bz0B1 MET 20 HG3 -0.02 -0.04 -0.18 -0.04 2.56 2.29 2bz0B1 MET 20 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.92 2bz0B1 VAL 21 H 0.02 0.63 0.40 -0.55 8.24 8.74 2bz0B1 VAL 21 HA -0.15 0.25 1.19 -0.75 4.13 4.67 2bz0B1 VAL 21 HB -0.07 -0.10 0.11 -0.04 2.12 2.02 2bz0B1 VAL 21 HG13 -0.59 0.02 -0.12 -0.04 0.97 0.24 2bz0B1 VAL 21 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 2bz0B1 GLY 22 H -0.24 0.88 0.43 -0.55 8.43 8.96 2bz0B1 GLY 22 HA2 -0.10 0.14 0.94 -0.51 4.01 4.49 2bz0B1 GLY 22 HA3 -0.12 0.00 0.38 -0.51 4.01 3.76 2bz0B1 PHE 23 H 0.14 0.65 0.48 -0.55 8.34 9.05 2bz0B1 PHE 23 HA 0.05 0.27 1.10 -0.75 4.62 5.28 2bz0B1 PHE 23 HB2 0.12 -0.08 -0.02 -0.04 3.15 3.13 2bz0B1 PHE 23 HB3 0.06 -0.04 -0.06 -0.04 3.06 2.98 2bz0B1 PHE 23 HD2 0.04 -0.02 -0.31 -0.04 7.28 6.95 2bz0B1 PHE 23 HE2 0.01 0.00 -0.14 -0.04 7.38 7.21 2bz0B1 PHE 23 HZ 0.01 0.09 -0.16 -0.04 7.32 7.22 2bz0B1 GLU 24 H 0.20 0.51 0.32 -0.55 8.60 9.09 2bz0B1 GLU 24 HA 0.15 0.32 0.93 -0.75 4.29 4.93 2bz0B1 GLU 24 HB2 0.06 -0.00 -0.12 -0.04 2.09 1.99 2bz0B1 GLU 24 HB3 0.07 -0.02 0.04 -0.04 1.99 2.05 2bz0B1 GLU 24 HG2 0.04 0.09 -0.35 -0.04 2.34 2.08 2bz0B1 GLU 24 HG3 0.05 0.10 -0.10 -0.04 2.34 2.35 2bz0B1 GLU 25 H 0.15 0.78 0.16 -0.55 8.60 9.14 2bz0B1 GLU 25 HA 0.08 0.16 0.65 -0.75 4.29 4.42 2bz0B1 GLU 25 HB2 0.09 -0.12 0.24 -0.04 2.09 2.26 2bz0B1 GLU 25 HB3 0.05 -0.15 0.11 -0.04 1.99 1.96 2bz0B1 GLU 25 HG2 0.08 0.04 0.01 -0.04 2.34 2.43 2bz0B1 GLU 25 HG3 0.26 0.08 -0.06 -0.04 2.34 2.58 2bz0B1 LEU 26 H 0.03 0.74 0.39 -0.55 8.37 8.99 2bz0B1 LEU 26 HA 0.02 0.09 0.37 -0.75 4.35 4.07 2bz0B1 LEU 26 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2bz0B1 LEU 26 HB3 0.01 0.01 -0.01 -0.04 1.64 1.62 2bz0B1 LEU 26 HG 0.03 0.01 -0.43 -0.04 1.64 1.21 2bz0B1 LEU 26 HD13 0.02 0.03 -0.17 -0.04 0.93 0.77 2bz0B1 LEU 26 HD23 0.03 0.00 -0.19 -0.04 0.89 0.70 2bz0B1 ALA 27 H 0.00 0.06 -0.04 -0.55 8.40 7.87 2bz0B1 ALA 27 HA -0.01 0.21 0.57 -0.75 4.34 4.36 2bz0B1 ALA 27 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.43 2bz0B1 THR 28 H -0.04 -0.08 -0.18 -0.55 8.28 7.42 2bz0B1 THR 28 HA -0.15 0.35 1.09 -0.75 4.39 4.93 2bz0B1 THR 28 HB -0.71 0.04 0.07 -0.04 4.32 3.68 2bz0B1 THR 28 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 2bz0B1 GLY 29 H -0.06 0.38 0.06 -0.55 8.43 8.26 2bz0B1 GLY 29 HA2 -0.01 0.11 0.31 -0.51 4.01 3.91 2bz0B1 GLY 29 HA3 -0.07 0.15 0.63 -0.51 4.01 4.21 2bz0B1 HIS 30 H -0.17 -0.08 -0.25 -0.55 8.41 7.36 2bz0B1 HIS 30 HA -0.01 0.09 0.45 -0.75 4.63 4.41 2bz0B1 HIS 30 HB2 0.07 -0.11 0.08 -0.04 3.26 3.26 2bz0B1 HIS 30 HB3 -0.06 0.09 0.08 -0.04 3.20 3.26 2bz0B1 HIS 30 HD2 0.02 -0.03 0.02 -0.04 6.97 6.93 2bz0B1 HIS 30 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2bz0B1 ASP 31 H 0.02 0.08 0.26 -0.55 8.40 8.22 2bz0B1 ASP 31 HA 0.12 0.40 1.08 -0.75 4.63 5.48 2bz0B1 ASP 31 HB2 0.04 0.04 0.17 -0.04 2.71 2.93 2bz0B1 ASP 31 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 2bz0B1 HIS 32 H 0.22 0.61 0.44 -0.55 8.41 9.13 2bz0B1 HIS 32 HA 0.14 0.07 0.74 -0.75 4.63 4.82 2bz0B1 HIS 32 HB2 0.17 -0.02 -0.08 -0.04 3.26 3.29 2bz0B1 HIS 32 HB3 0.13 0.04 0.06 -0.04 3.20 3.40 2bz0B1 HIS 32 HD2 0.10 0.03 -0.47 -0.04 6.97 6.58 2bz0B1 HIS 32 HE1 -0.22 -0.03 -0.23 -0.04 7.75 7.23 2bz0B1 VAL 33 H 0.31 0.45 0.34 -0.55 8.24 8.79 2bz0B1 VAL 33 HA 0.30 0.34 1.07 -0.75 4.13 5.09 2bz0B1 VAL 33 HB 0.09 0.00 -0.14 -0.04 2.12 2.03 2bz0B1 VAL 33 HG13 0.12 -0.03 -0.04 -0.04 0.97 0.98 2bz0B1 VAL 33 HG23 0.03 0.06 -0.07 -0.04 0.95 0.93 2bz0B1 ALA 34 H 0.19 0.59 0.42 -0.55 8.40 9.06 2bz0B1 ALA 34 HA 0.14 0.25 1.14 -0.75 4.34 5.12 2bz0B1 ALA 34 HB3 0.26 -0.00 -0.01 -0.04 1.41 1.62 2bz0B1 LEU 35 H 0.09 0.57 0.37 -0.55 8.37 8.85 2bz0B1 LEU 35 HA 0.11 0.25 1.02 -0.75 4.35 4.97 2bz0B1 LEU 35 HB2 -0.12 -0.07 0.16 -0.04 1.64 1.58 2bz0B1 LEU 35 HB3 -0.27 0.05 -0.04 -0.04 1.64 1.34 2bz0B1 LEU 35 HG -0.08 -0.07 -0.21 -0.04 1.64 1.24 2bz0B1 LEU 35 HD13 -0.41 0.00 -0.09 -0.04 0.93 0.39 2bz0B1 LEU 35 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.73 2bz0B1 VAL 36 H 0.23 0.80 0.35 -0.55 8.24 9.06 2bz0B1 VAL 36 HA 0.23 0.27 1.17 -0.75 4.13 5.04 2bz0B1 VAL 36 HB 0.11 -0.10 0.22 -0.04 2.12 2.31 2bz0B1 VAL 36 HG13 0.09 0.05 -0.08 -0.04 0.97 0.98 2bz0B1 VAL 36 HG23 0.13 0.01 -0.09 -0.04 0.95 0.96 2bz0B1 TYR 37 H 0.23 0.69 0.28 -0.55 8.29 8.95 2bz0B1 TYR 37 HA -0.30 0.15 0.97 -0.75 4.56 4.63 2bz0B1 TYR 37 HB2 -0.36 -0.08 -0.16 -0.04 3.06 2.42 2bz0B1 TYR 37 HB3 -0.12 -0.04 -0.09 -0.04 2.98 2.69 2bz0B1 TYR 37 HD2 -1.18 -0.06 -0.37 -0.04 7.15 5.50 2bz0B1 TYR 37 HE2 -0.19 -0.01 -0.15 -0.04 6.85 6.46 2bz0B1 GLY 38 H -0.51 0.11 0.16 -0.55 8.43 7.65 2bz0B1 GLY 38 HA2 -0.23 -0.02 0.39 -0.51 4.01 3.63 2bz0B1 GLY 38 HA3 -0.12 0.37 0.60 -0.51 4.01 4.35 2bz0B1 ASP 39 H -0.05 0.23 0.21 -0.55 8.40 8.25 2bz0B1 ASP 39 HA -0.02 0.07 0.81 -0.75 4.63 4.74 2bz0B1 ASP 39 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.71 2bz0B1 ASP 39 HB3 -0.03 0.06 0.23 -0.04 2.70 2.93 2bz0B1 ILE 40 H 0.01 0.16 0.11 -0.55 8.25 7.98 2bz0B1 ILE 40 HA 0.02 0.19 0.57 -0.75 4.18 4.21 2bz0B1 ILE 40 HB 0.06 0.02 0.06 -0.04 1.89 1.98 2bz0B1 ILE 40 HG12 0.04 -0.04 0.06 -0.04 1.49 1.51 2bz0B1 ILE 40 HG13 0.04 0.03 -0.15 -0.04 1.21 1.09 2bz0B1 ILE 40 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.84 2bz0B1 ILE 40 HD13 0.09 0.00 -0.05 -0.04 0.88 0.88 2bz0B1 SER 41 H -0.01 -0.12 -0.32 -0.55 8.46 7.47 2bz0B1 SER 41 HA -0.02 0.16 0.48 -0.75 4.49 4.36 2bz0B1 SER 41 HB2 -0.05 -0.07 0.12 -0.04 3.95 3.92 2bz0B1 SER 41 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.93 2bz0B1 GLY 42 H -0.13 0.03 0.08 -0.55 8.43 7.86 2bz0B1 GLY 42 HA2 -0.25 -0.09 0.40 -0.51 4.01 3.56 2bz0B1 GLY 42 HA3 -0.09 0.23 0.77 -0.51 4.01 4.41 2bz0B1 HIS 43 H -0.33 0.09 0.13 -0.55 8.41 7.76 2bz0B1 HIS 43 HA -0.00 0.10 0.37 -0.75 4.63 4.34 2bz0B1 HIS 43 HB2 -0.00 0.00 0.05 -0.04 3.26 3.27 2bz0B1 HIS 43 HB3 -0.01 0.01 0.14 -0.04 3.20 3.30 2bz0B1 HIS 43 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 2bz0B1 HIS 43 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2bz0B1 THR 44 H 0.01 -0.03 -0.73 -0.55 8.28 6.97 2bz0B1 THR 44 HA 0.03 0.02 0.44 -0.75 4.39 4.13 2bz0B1 THR 44 HB 0.00 0.11 -0.01 -0.04 4.32 4.39 2bz0B1 THR 44 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 2bz0B1 PRO 45 HA -0.02 0.10 0.29 -0.51 4.44 4.29 2bz0B1 PRO 45 HB2 -0.02 -0.01 -0.13 -0.04 2.28 2.08 2bz0B1 PRO 45 HB3 -0.03 -0.08 -0.23 -0.04 2.02 1.63 2bz0B1 PRO 45 HG2 -0.01 0.01 0.01 -0.04 2.03 1.99 2bz0B1 PRO 45 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2bz0B1 PRO 45 HD2 0.00 0.05 0.16 -0.04 3.68 3.84 2bz0B1 PRO 45 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 2bz0B1 VAL 46 H -0.05 0.52 0.27 -0.55 8.24 8.43 2bz0B1 VAL 46 HA 0.00 0.24 0.89 -0.75 4.13 4.51 2bz0B1 VAL 46 HB -0.03 -0.09 0.05 -0.04 2.12 2.01 2bz0B1 VAL 46 HG13 0.06 0.00 -0.20 -0.04 0.97 0.79 2bz0B1 VAL 46 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2bz0B1 LEU 47 H 0.02 0.29 0.15 -0.55 8.37 8.28 2bz0B1 LEU 47 HA -0.00 0.19 0.68 -0.75 4.35 4.46 2bz0B1 LEU 47 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 2bz0B1 LEU 47 HB3 0.02 0.17 0.31 -0.04 1.64 2.10 2bz0B1 LEU 47 HG 0.01 -0.07 -0.28 -0.04 1.64 1.26 2bz0B1 LEU 47 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.86 2bz0B1 LEU 47 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2bz0B1 ALA 48 H 0.02 0.64 0.39 -0.55 8.40 8.90 2bz0B1 ALA 48 HA 0.10 0.25 0.97 -0.75 4.34 4.91 2bz0B1 ALA 48 HB3 0.22 -0.02 -0.18 -0.04 1.41 1.39 2bz0B1 ARG 49 H 0.10 0.68 0.43 -0.55 8.46 9.12 2bz0B1 ARG 49 HA 0.06 0.14 0.98 -0.75 4.34 4.76 2bz0B1 ARG 49 HB2 0.03 0.06 0.01 -0.04 1.90 1.96 2bz0B1 ARG 49 HB3 0.04 0.01 0.16 -0.04 1.80 1.97 2bz0B1 ARG 49 HG2 0.04 -0.01 -0.09 -0.04 1.67 1.57 2bz0B1 ARG 49 HG3 0.10 -0.10 -0.46 -0.04 1.67 1.17 2bz0B1 ARG 49 HD2 0.05 0.08 0.13 -0.04 3.22 3.44 2bz0B1 ARG 49 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 2bz0B1 VAL 50 H 0.05 0.26 0.11 -0.55 8.24 8.12 2bz0B1 VAL 50 HA 0.05 0.12 0.93 -0.75 4.13 4.47 2bz0B1 VAL 50 HB -0.02 -0.01 0.16 -0.04 2.12 2.20 2bz0B1 VAL 50 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 2bz0B1 VAL 50 HG23 0.09 0.02 -0.14 -0.04 0.95 0.87 2bz0B1 HIS 51 H 0.15 0.74 0.26 -0.55 8.41 9.01 2bz0B1 HIS 51 HA 0.02 0.12 0.92 -0.75 4.63 4.94 2bz0B1 HIS 51 HB2 0.04 0.03 -0.09 -0.04 3.26 3.21 2bz0B1 HIS 51 HB3 0.06 0.04 0.08 -0.04 3.20 3.34 2bz0B1 HIS 51 HD2 -0.22 -0.11 -0.41 -0.04 6.97 6.19 2bz0B1 HIS 51 HE1 0.04 0.07 0.02 -0.04 7.75 7.84 2bz0B1 SER 52 H -0.34 0.18 0.13 -0.55 8.46 7.89 2bz0B1 SER 52 HA -0.08 0.20 0.87 -0.75 4.49 4.72 2bz0B1 SER 52 HB2 -0.10 -0.03 0.16 -0.04 3.95 3.93 2bz0B1 SER 52 HB3 -0.09 0.05 0.05 -0.04 3.93 3.90 2bz0B1 GLU 53 H -0.38 0.66 0.15 -0.55 8.60 8.48 2bz0B1 GLU 53 HA -0.36 0.03 0.24 -0.75 4.29 3.43 2bz0B1 GLU 53 HB2 -0.61 0.11 -0.10 -0.04 2.09 1.46 2bz0B1 GLU 53 HB3 -0.26 -0.08 0.05 -0.04 1.99 1.66 2bz0B1 GLU 53 HG2 -0.05 -0.18 -0.41 -0.04 2.34 1.66 2bz0B1 GLU 53 HG3 0.10 0.01 -0.16 -0.04 2.34 2.25 2bz0B1 CYS 54 H 0.09 0.24 -0.00 -0.55 8.50 8.28 2bz0B1 CYS 54 HA -0.01 0.06 0.74 -0.75 4.58 4.62 2bz0B1 CYS 54 HB2 -0.02 0.20 -0.01 -0.04 2.97 3.10 2bz0B1 CYS 54 HB3 0.09 0.00 0.15 -0.04 2.97 3.17 2bz0B1 LEU 55 H 0.02 0.19 0.01 -0.55 8.37 8.05 2bz0B1 LEU 55 HA 0.05 0.13 0.32 -0.75 4.35 4.09 2bz0B1 LEU 55 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 2bz0B1 LEU 55 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 2bz0B1 LEU 55 HG 0.02 0.02 -0.24 -0.04 1.64 1.39 2bz0B1 LEU 55 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 2bz0B1 LEU 55 HD23 0.01 0.02 -0.04 -0.04 0.89 0.85 2bz0B1 THR 56 H 0.06 0.08 -0.12 -0.55 8.28 7.75 2bz0B1 THR 56 HA 0.04 0.16 0.35 -0.75 4.39 4.19 2bz0B1 THR 56 HB 0.07 0.07 -0.04 -0.04 4.32 4.38 2bz0B1 THR 56 HG23 0.11 0.03 0.02 -0.04 1.22 1.34 2bz0B1 GLY 57 H 0.07 0.02 -0.22 -0.55 8.43 7.75 2bz0B1 GLY 57 HA2 0.03 0.20 0.48 -0.51 4.01 4.21 2bz0B1 GLY 57 HA3 0.07 -0.12 0.24 -0.51 4.01 3.70 2bz0B1 ASP 58 H 0.06 0.79 0.04 -0.55 8.40 8.75 2bz0B1 ASP 58 HA -0.05 0.06 0.33 -0.75 4.63 4.22 2bz0B1 ASP 58 HB2 0.12 -0.04 -0.08 -0.04 2.71 2.66 2bz0B1 ASP 58 HB3 0.08 0.06 -0.05 -0.04 2.70 2.76 2bz0B1 ALA 59 H -0.06 0.42 -0.11 -0.55 8.40 8.11 2bz0B1 ALA 59 HA -0.24 0.30 1.10 -0.75 4.34 4.74 2bz0B1 ALA 59 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.29 2bz0B1 LEU 60 H -0.06 0.25 0.10 -0.55 8.37 8.11 2bz0B1 LEU 60 HA 0.10 0.26 0.88 -0.75 4.35 4.84 2bz0B1 LEU 60 HB2 0.04 -0.08 0.21 -0.04 1.64 1.77 2bz0B1 LEU 60 HB3 0.08 0.02 0.19 -0.04 1.64 1.89 2bz0B1 LEU 60 HG 0.01 -0.02 -0.13 -0.04 1.64 1.47 2bz0B1 LEU 60 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 2bz0B1 LEU 60 HD23 0.05 0.05 -0.20 -0.04 0.89 0.74 2bz0B1 PHE 61 H -0.45 0.15 -0.43 -0.55 8.34 7.05 2bz0B1 PHE 61 HA -0.05 0.05 0.26 -0.75 4.62 4.12 2bz0B1 PHE 61 HB2 -0.00 0.13 -0.20 -0.04 3.15 3.04 2bz0B1 PHE 61 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.12 2bz0B1 PHE 61 HD2 -0.03 -0.03 -0.14 -0.04 7.28 7.04 2bz0B1 PHE 61 HE2 -0.03 -0.00 -0.00 -0.04 7.38 7.30 2bz0B1 PHE 61 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 2bz0B1 SER 62 H 0.04 0.38 -0.32 -0.55 8.46 8.01 2bz0B1 SER 62 HA 0.07 0.08 0.41 -0.75 4.49 4.30 2bz0B1 SER 62 HB2 0.04 0.05 -0.13 -0.04 3.95 3.87 2bz0B1 SER 62 HB3 0.06 -0.15 -0.38 -0.04 3.93 3.42 2bz0B1 LEU 63 H 0.06 0.14 0.25 -0.55 8.37 8.27 2bz0B1 LEU 63 HA 0.22 0.24 0.80 -0.75 4.35 4.86 2bz0B1 LEU 63 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 2bz0B1 LEU 63 HB3 0.07 0.01 0.13 -0.04 1.64 1.81 2bz0B1 LEU 63 HG 0.12 0.09 0.05 -0.04 1.64 1.86 2bz0B1 LEU 63 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 2bz0B1 LEU 63 HD23 0.26 0.02 -0.04 -0.04 0.89 1.08 2bz0B1 ARG 64 H 0.00 -0.04 -0.00 -0.55 8.46 7.87 2bz0B1 ARG 64 HA -0.03 0.15 0.40 -0.75 4.34 4.10 2bz0B1 ARG 64 HB2 -0.18 0.01 0.11 -0.04 1.90 1.80 2bz0B1 ARG 64 HB3 -0.20 -0.09 -0.01 -0.04 1.80 1.45 2bz0B1 ARG 64 HG2 -0.32 -0.04 0.01 -0.04 1.67 1.27 2bz0B1 ARG 64 HG3 -0.16 0.07 0.11 -0.04 1.67 1.66 2bz0B1 ARG 64 HD2 -0.37 0.03 0.02 -0.04 3.22 2.85 2bz0B1 ARG 64 HD3 -1.33 -0.06 0.00 -0.04 3.22 1.79 2bz0B1 CYS 65 H 0.10 0.26 -0.62 -0.55 8.50 7.69 2bz0B1 CYS 65 HA 0.08 0.20 0.53 -0.75 4.58 4.64 2bz0B1 CYS 65 HB2 0.12 -0.04 0.11 -0.04 2.97 3.11 2bz0B1 CYS 65 HB3 0.16 0.13 -0.22 -0.04 2.97 3.00 2bz0B1 ASP 66 H 0.11 0.18 0.10 -0.55 8.40 8.24 2bz0B1 ASP 66 HA 0.46 0.33 0.90 -0.75 4.63 5.57 2bz0B1 ASP 66 HB2 0.11 -0.03 0.17 -0.04 2.71 2.93 2bz0B1 ASP 66 HB3 -0.07 0.15 0.02 -0.04 2.70 2.76 2bz0B1 CYS 67 H 0.17 0.09 -0.22 -0.55 8.50 7.99 2bz0B1 CYS 67 HA 0.20 0.09 0.33 -0.75 4.58 4.45 2bz0B1 CYS 67 HB2 0.13 -0.11 0.04 -0.04 2.97 2.99 2bz0B1 CYS 67 HB3 0.19 0.07 -0.01 -0.04 2.97 3.18 2bz0B1 GLY 68 H 0.09 0.13 -0.35 -0.55 8.43 7.76 2bz0B1 GLY 68 HA2 -0.07 0.05 0.23 -0.51 4.01 3.71 2bz0B1 GLY 68 HA3 -0.22 0.30 0.16 -0.51 4.01 3.73 2bz0B1 PHE 69 H 0.23 0.13 -0.25 -0.55 8.34 7.90 2bz0B1 PHE 69 HA 0.04 0.10 0.46 -0.75 4.62 4.46 2bz0B1 PHE 69 HB2 0.04 0.04 0.13 -0.04 3.15 3.32 2bz0B1 PHE 69 HB3 0.04 0.07 0.05 -0.04 3.06 3.17 2bz0B1 PHE 69 HD2 0.04 -0.09 0.07 -0.04 7.28 7.26 2bz0B1 PHE 69 HE2 0.05 0.12 0.06 -0.04 7.38 7.57 2bz0B1 PHE 69 HZ 0.06 0.04 -0.01 -0.04 7.32 7.37 2bz0B1 GLN 70 H 0.23 0.60 -0.05 -0.55 8.47 8.70 2bz0B1 GLN 70 HA 0.10 0.06 0.30 -0.75 4.36 4.07 2bz0B1 GLN 70 HB2 0.20 0.05 0.08 -0.04 2.15 2.44 2bz0B1 GLN 70 HB3 0.14 -0.03 -0.04 -0.04 2.02 2.05 2bz0B1 GLN 70 HG2 0.09 0.03 -0.03 -0.04 2.40 2.44 2bz0B1 GLN 70 HG3 0.14 0.10 -0.04 -0.04 2.39 2.54 2bz0B1 GLN 70 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 2bz0B1 GLN 70 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 2bz0B1 LEU 71 H 0.03 0.49 -0.32 -0.55 8.37 8.02 2bz0B1 LEU 71 HA -0.25 -0.03 0.35 -0.75 4.35 3.67 2bz0B1 LEU 71 HB2 -0.42 -0.03 0.07 -0.04 1.64 1.22 2bz0B1 LEU 71 HB3 -0.14 0.20 0.15 -0.04 1.64 1.81 2bz0B1 LEU 71 HG -0.17 0.05 -0.20 -0.04 1.64 1.28 2bz0B1 LEU 71 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.42 2bz0B1 LEU 71 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 2bz0B1 GLU 72 H -0.03 0.52 -0.11 -0.55 8.60 8.44 2bz0B1 GLU 72 HA -0.02 0.01 0.43 -0.75 4.29 3.97 2bz0B1 GLU 72 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 2bz0B1 GLU 72 HB3 0.05 0.09 0.18 -0.04 1.99 2.27 2bz0B1 GLU 72 HG2 0.18 0.03 -0.20 -0.04 2.34 2.31 2bz0B1 GLU 72 HG3 0.43 -0.06 0.01 -0.04 2.34 2.68 2bz0B1 ALA 73 H 0.03 0.69 -0.12 -0.55 8.40 8.46 2bz0B1 ALA 73 HA 0.02 0.04 0.40 -0.75 4.34 4.05 2bz0B1 ALA 73 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 2bz0B1 ALA 74 H -0.06 0.60 -0.20 -0.55 8.40 8.20 2bz0B1 ALA 74 HA -0.06 0.01 0.38 -0.75 4.34 3.91 2bz0B1 ALA 74 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2bz0B1 LEU 75 H -0.28 0.47 -0.15 -0.55 8.37 7.86 2bz0B1 LEU 75 HA -0.33 0.00 0.30 -0.75 4.35 3.57 2bz0B1 LEU 75 HB2 -0.94 0.14 0.10 -0.04 1.64 0.90 2bz0B1 LEU 75 HB3 -1.28 -0.03 -0.05 -0.04 1.64 0.23 2bz0B1 LEU 75 HG -0.32 0.06 0.05 -0.04 1.64 1.38 2bz0B1 LEU 75 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 2bz0B1 LEU 75 HD23 -0.53 -0.02 -0.07 -0.04 0.89 0.23 2bz0B1 THR 76 H -0.41 0.47 -0.35 -0.55 8.28 7.44 2bz0B1 THR 76 HA -0.64 0.03 0.42 -0.75 4.39 3.45 2bz0B1 THR 76 HB -0.05 0.14 0.19 -0.04 4.32 4.56 2bz0B1 THR 76 HG23 0.11 -0.02 -0.09 -0.04 1.22 1.17 2bz0B1 GLN 77 H -0.13 0.64 0.02 -0.55 8.47 8.45 2bz0B1 GLN 77 HA -0.06 0.02 0.36 -0.75 4.36 3.92 2bz0B1 GLN 77 HB2 -0.06 0.05 0.07 -0.04 2.15 2.17 2bz0B1 GLN 77 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 2bz0B1 GLN 77 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.35 2bz0B1 GLN 77 HG3 -0.04 0.30 0.09 -0.04 2.39 2.71 2bz0B1 GLN 77 HE21 -0.01 0.25 0.01 -0.04 6.97 7.18 2bz0B1 GLN 77 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.60 2bz0B1 ILE 78 H -0.18 0.54 -0.35 -0.55 8.25 7.71 2bz0B1 ILE 78 HA -0.07 0.07 0.38 -0.75 4.18 3.81 2bz0B1 ILE 78 HB -0.14 0.08 -0.00 -0.04 1.89 1.79 2bz0B1 ILE 78 HG12 0.00 -0.00 -0.12 -0.04 1.49 1.33 2bz0B1 ILE 78 HG13 -0.06 0.14 -0.06 -0.04 1.21 1.19 2bz0B1 ILE 78 HG23 0.00 -0.01 -0.36 -0.04 0.93 0.52 2bz0B1 ILE 78 HD13 0.02 -0.06 -0.29 -0.04 0.88 0.52 2bz0B1 ALA 79 H -0.40 0.50 -0.21 -0.55 8.40 7.74 2bz0B1 ALA 79 HA -1.23 0.01 0.40 -0.75 4.34 2.77 2bz0B1 ALA 79 HB3 -0.38 0.04 0.12 -0.04 1.41 1.15 2bz0B1 GLU 80 H -0.13 0.52 -0.16 -0.55 8.60 8.28 2bz0B1 GLU 80 HA 0.01 0.03 0.41 -0.75 4.29 3.98 2bz0B1 GLU 80 HB2 -0.03 0.08 0.08 -0.04 2.09 2.18 2bz0B1 GLU 80 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2bz0B1 GLU 80 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 2bz0B1 GLU 80 HG3 -0.02 0.30 0.03 -0.04 2.34 2.61 2bz0B1 GLU 81 H -0.06 0.24 -0.51 -0.55 8.60 7.72 2bz0B1 GLU 81 HA 0.01 0.03 0.57 -0.75 4.29 4.15 2bz0B1 GLU 81 HB2 -0.01 0.04 0.13 -0.04 2.09 2.20 2bz0B1 GLU 81 HB3 -0.00 0.11 0.13 -0.04 1.99 2.18 2bz0B1 GLU 81 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 2bz0B1 GLU 81 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 2bz0B1 GLY 82 H 0.03 0.29 -0.36 -0.55 8.43 7.85 2bz0B1 GLY 82 HA2 0.31 0.03 0.30 -0.51 4.01 4.15 2bz0B1 GLY 82 HA3 0.10 0.04 0.44 -0.51 4.01 4.08 2bz0B1 ARG 83 H 0.09 0.19 -0.52 -0.55 8.46 7.66 2bz0B1 ARG 83 HA 0.09 0.26 0.59 -0.75 4.34 4.53 2bz0B1 ARG 83 HB2 0.03 0.01 -0.11 -0.04 1.90 1.79 2bz0B1 ARG 83 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.76 2bz0B1 ARG 83 HG2 0.03 -0.10 -0.18 -0.04 1.67 1.38 2bz0B1 ARG 83 HG3 0.03 -0.02 -0.21 -0.04 1.67 1.43 2bz0B1 ARG 83 HD2 0.00 -0.02 0.10 -0.04 3.22 3.26 2bz0B1 ARG 83 HD3 0.01 -0.11 0.00 -0.04 3.22 3.09 2bz0B1 GLY 84 H 0.12 0.60 0.29 -0.55 8.43 8.90 2bz0B1 GLY 84 HA2 0.08 0.12 0.50 -0.51 4.01 4.20 2bz0B1 GLY 84 HA3 0.08 0.00 0.49 -0.51 4.01 4.07 2bz0B1 ILE 85 H 0.12 0.54 0.45 -0.55 8.25 8.81 2bz0B1 ILE 85 HA 0.19 0.33 1.08 -0.75 4.18 5.02 2bz0B1 ILE 85 HB 0.27 -0.05 -0.03 -0.04 1.89 2.03 2bz0B1 ILE 85 HG12 0.16 0.04 -0.06 -0.04 1.49 1.58 2bz0B1 ILE 85 HG13 0.15 -0.04 -0.60 -0.04 1.21 0.68 2bz0B1 ILE 85 HG23 0.13 -0.03 -0.25 -0.04 0.93 0.73 2bz0B1 ILE 85 HD13 0.24 0.00 -0.16 -0.04 0.88 0.92 2bz0B1 LEU 86 H 0.12 0.55 0.33 -0.55 8.37 8.82 2bz0B1 LEU 86 HA 0.07 0.23 1.08 -0.75 4.35 4.97 2bz0B1 LEU 86 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.59 2bz0B1 LEU 86 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 2bz0B1 LEU 86 HG 0.08 0.08 -0.04 -0.04 1.64 1.72 2bz0B1 LEU 86 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2bz0B1 LEU 86 HD23 0.09 -0.04 -0.35 -0.04 0.89 0.56 2bz0B1 LEU 87 H 0.05 0.68 0.36 -0.55 8.37 8.92 2bz0B1 LEU 87 HA 0.04 0.19 0.96 -0.75 4.35 4.79 2bz0B1 LEU 87 HB2 -0.07 -0.10 0.22 -0.04 1.64 1.64 2bz0B1 LEU 87 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.43 2bz0B1 LEU 87 HG -0.34 0.04 -0.15 -0.04 1.64 1.15 2bz0B1 LEU 87 HD13 -1.04 -0.01 -0.07 -0.04 0.93 -0.24 2bz0B1 LEU 87 HD23 -0.29 0.02 -0.18 -0.04 0.89 0.40 2bz0B1 TYR 88 H 0.23 0.94 0.36 -0.55 8.29 9.27 2bz0B1 TYR 88 HA 0.15 0.16 0.81 -0.75 4.56 4.92 2bz0B1 TYR 88 HB2 0.04 0.06 0.01 -0.04 3.06 3.13 2bz0B1 TYR 88 HB3 0.08 -0.08 0.26 -0.04 2.98 3.19 2bz0B1 TYR 88 HD2 0.04 0.01 -0.09 -0.04 7.15 7.07 2bz0B1 TYR 88 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 2bz0B1 HIS 89 H 0.07 0.81 0.15 -0.55 8.41 8.89 2bz0B1 HIS 89 HA 0.20 0.06 0.51 -0.75 4.63 4.64 2bz0B1 HIS 89 HB2 0.01 0.05 -0.05 -0.04 3.26 3.23 2bz0B1 HIS 89 HB3 -0.05 -0.04 0.10 -0.04 3.20 3.18 2bz0B1 HIS 89 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.80 2bz0B1 HIS 89 HE1 -0.21 0.08 -0.03 -0.04 7.75 7.55 2bz0B1 ARG 90 H 0.30 0.29 0.23 -0.55 8.46 8.73 2bz0B1 ARG 90 HA -0.23 -0.02 0.54 -0.75 4.34 3.88 2bz0B1 ARG 90 HB2 -0.59 0.24 0.34 -0.04 1.90 1.85 2bz0B1 ARG 90 HB3 -0.20 -0.07 0.21 -0.04 1.80 1.69 2bz0B1 ARG 90 HG2 0.09 -0.10 -0.09 -0.04 1.67 1.54 2bz0B1 ARG 90 HG3 -0.02 0.06 0.19 -0.04 1.67 1.86 2bz0B1 ARG 90 HD2 0.09 0.00 -0.08 -0.04 3.22 3.19 2bz0B1 ARG 90 HD3 -0.10 0.13 -0.02 -0.04 3.22 3.19 2bz0B1 GLN 91 H -0.37 0.51 -0.14 -0.55 8.47 7.92 2bz0B1 GLN 91 HA -0.24 0.25 0.83 -0.75 4.36 4.45 2bz0B1 GLN 91 HB2 -0.50 -0.03 0.09 -0.04 2.15 1.67 2bz0B1 GLN 91 HB3 -0.26 -0.02 0.05 -0.04 2.02 1.75 2bz0B1 GLN 91 HG2 -0.24 0.16 -0.16 -0.04 2.40 2.12 2bz0B1 GLN 91 HG3 -1.21 -0.06 -0.26 -0.04 2.39 0.83 2bz0B1 GLN 91 HE21 -0.04 0.00 0.06 -0.04 6.97 6.95 2bz0B1 GLN 91 HE22 -0.03 0.06 -0.03 -0.04 7.69 7.65 2bz0B1 GLU 92 H -0.18 0.24 -0.14 -0.55 8.60 7.97 2bz0B1 GLU 92 HA -0.13 0.34 0.42 -0.75 4.29 4.17 2bz0B1 GLU 92 HB2 -0.10 0.06 0.02 -0.04 2.09 2.03 2bz0B1 GLU 92 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.84 2bz0B1 GLU 92 HG2 -0.07 -0.09 -0.05 -0.04 2.34 2.09 2bz0B1 GLU 92 HG3 -0.10 0.12 -0.61 -0.04 2.34 1.70 2bz0B1 GLY 93 H -0.11 0.22 0.20 -0.55 8.43 8.20 2bz0B1 GLY 93 HA2 -0.13 0.06 0.34 -0.51 4.01 3.77 2bz0B1 GLY 93 HA3 -0.17 0.14 0.35 -0.51 4.01 3.82 2bz0B1 ARG 94 H -0.11 0.19 -0.05 -0.55 8.46 7.93 2bz0B1 ARG 94 HA -0.07 0.03 0.30 -0.75 4.34 3.85 2bz0B1 ARG 94 HB2 -0.09 0.31 0.00 -0.04 1.90 2.08 2bz0B1 ARG 94 HB3 -0.04 -0.16 0.36 -0.04 1.80 1.91 2bz0B1 ARG 94 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 2bz0B1 ARG 94 HG3 -0.03 -0.08 -0.01 -0.04 1.67 1.51 2bz0B1 ARG 94 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.16 2bz0B1 ARG 94 HD3 0.01 0.19 0.09 -0.04 3.22 3.46 2bz0B1 ASN 95 H -0.16 0.26 -0.57 -0.55 8.53 7.52 2bz0B1 ASN 95 HA -0.16 -0.09 0.08 -0.75 4.76 3.84 2bz0B1 ASN 95 HB2 -0.13 -0.20 -0.52 -0.04 2.88 1.98 2bz0B1 ASN 95 HB3 -0.08 0.16 -0.12 -0.04 2.79 2.71 2bz0B1 ASN 95 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2bz0B1 ASN 95 HD22 -0.02 0.19 -0.07 -0.04 7.74 7.79 2bz0B1 ILE 96 H -0.25 0.25 -0.59 -0.55 8.25 7.11 2bz0B1 ILE 96 HA -0.42 0.17 0.57 -0.75 4.18 3.74 2bz0B1 ILE 96 HB -1.46 -0.01 0.03 -0.04 1.89 0.41 2bz0B1 ILE 96 HG12 -0.31 0.35 0.10 -0.04 1.49 1.59 2bz0B1 ILE 96 HG13 -0.35 0.01 -0.27 -0.04 1.21 0.56 2bz0B1 ILE 96 HG23 -0.62 0.02 -0.08 -0.04 0.93 0.21 2bz0B1 ILE 96 HD13 -0.34 -0.03 -0.16 -0.04 0.88 0.31 2bz0B1 GLY 97 H -0.20 0.49 -0.13 -0.55 8.43 8.04 2bz0B1 GLY 97 HA2 -0.13 -0.04 0.24 -0.51 4.01 3.57 2bz0B1 GLY 97 HA3 -0.13 0.24 0.78 -0.51 4.01 4.39 2bz0B1 LEU 98 H -0.08 0.21 0.10 -0.55 8.37 8.04 2bz0B1 LEU 98 HA -0.07 0.02 0.39 -0.75 4.35 3.93 2bz0B1 LEU 98 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.63 2bz0B1 LEU 98 HB3 -0.04 0.05 0.16 -0.04 1.64 1.77 2bz0B1 LEU 98 HG -0.01 0.07 -0.35 -0.04 1.64 1.32 2bz0B1 LEU 98 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2bz0B1 LEU 98 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 2bz0B1 LEU 99 H -0.05 0.16 -0.02 -0.55 8.37 7.91 2bz0B1 LEU 99 HA -0.02 0.07 0.38 -0.75 4.35 4.03 2bz0B1 LEU 99 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 2bz0B1 LEU 99 HB3 -0.01 0.10 0.01 -0.04 1.64 1.70 2bz0B1 LEU 99 HG -0.02 -0.10 0.08 -0.04 1.64 1.56 2bz0B1 LEU 99 HD13 -0.00 0.04 0.02 -0.04 0.93 0.94 2bz0B1 LEU 99 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2bz0B1 ASN 100 H -0.09 0.13 -0.45 -0.55 8.53 7.56 2bz0B1 ASN 100 HA -0.06 0.09 0.38 -0.75 4.76 4.42 2bz0B1 ASN 100 HB2 -0.27 0.06 -0.22 -0.04 2.88 2.41 2bz0B1 ASN 100 HB3 -0.27 0.03 -0.07 -0.04 2.79 2.44 2bz0B1 ASN 100 HD21 0.08 -0.04 0.05 -0.04 7.03 7.08 2bz0B1 ASN 100 HD22 -0.21 0.73 0.10 -0.04 7.74 8.32 2bz0B1 LYS 101 H -0.14 0.34 -0.30 -0.55 8.42 7.76 2bz0B1 LYS 101 HA -0.26 0.09 0.45 -0.75 4.32 3.85 2bz0B1 LYS 101 HB2 -0.17 0.07 0.13 -0.04 1.87 1.85 2bz0B1 LYS 101 HB3 -0.12 0.05 0.13 -0.04 1.79 1.81 2bz0B1 LYS 101 HG2 -0.55 0.01 0.00 -0.04 1.46 0.88 2bz0B1 LYS 101 HG3 -0.30 0.06 0.09 -0.04 1.46 1.26 2bz0B1 LYS 101 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 2bz0B1 LYS 101 HD3 -0.10 -0.13 0.07 -0.04 1.68 1.48 2bz0B1 LYS 101 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 2bz0B1 LYS 101 HE3 0.13 0.08 -0.03 -0.04 2.99 3.13 2bz0B1 ILE 102 H -0.05 0.51 -0.15 -0.55 8.25 8.01 2bz0B1 ILE 102 HA 0.14 0.01 0.48 -0.75 4.18 4.06 2bz0B1 ILE 102 HB 0.02 0.18 0.17 -0.04 1.89 2.22 2bz0B1 ILE 102 HG12 0.10 -0.07 0.01 -0.04 1.49 1.48 2bz0B1 ILE 102 HG13 0.02 0.18 0.00 -0.04 1.21 1.36 2bz0B1 ILE 102 HG23 0.07 -0.00 -0.07 -0.04 0.93 0.89 2bz0B1 ILE 102 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.83 2bz0B1 ARG 103 H -0.02 0.51 -0.06 -0.55 8.46 8.34 2bz0B1 ARG 103 HA 0.03 0.06 0.54 -0.75 4.34 4.21 2bz0B1 ARG 103 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2bz0B1 ARG 103 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2bz0B1 ARG 103 HG2 -0.03 -0.02 0.19 -0.04 1.67 1.77 2bz0B1 ARG 103 HG3 -0.01 0.09 -0.11 -0.04 1.67 1.60 2bz0B1 ARG 103 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 2bz0B1 ARG 103 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 2bz0B1 ALA 104 H -0.08 0.18 -0.70 -0.55 8.40 7.24 2bz0B1 ALA 104 HA -0.02 0.16 0.61 -0.75 4.34 4.35 2bz0B1 ALA 104 HB3 -0.16 0.05 0.09 -0.04 1.41 1.35 2bz0B1 TYR 105 H -0.04 0.42 -0.02 -0.55 8.29 8.10 2bz0B1 TYR 105 HA 0.03 0.04 0.46 -0.75 4.56 4.33 2bz0B1 TYR 105 HB2 0.01 0.13 0.22 -0.04 3.06 3.38 2bz0B1 TYR 105 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 2bz0B1 TYR 105 HD2 0.02 0.01 0.01 -0.04 7.15 7.14 2bz0B1 TYR 105 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.73 2bz0B1 ALA 106 H 0.11 0.40 -0.29 -0.55 8.40 8.07 2bz0B1 ALA 106 HA 0.08 0.03 0.37 -0.75 4.34 4.07 2bz0B1 ALA 106 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2bz0B1 LEU 107 H 0.07 0.24 -0.52 -0.55 8.37 7.61 2bz0B1 LEU 107 HA 0.08 0.08 0.47 -0.75 4.35 4.22 2bz0B1 LEU 107 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 2bz0B1 LEU 107 HB3 -0.02 -0.09 0.00 -0.04 1.64 1.49 2bz0B1 LEU 107 HG -0.00 0.30 0.15 -0.04 1.64 2.05 2bz0B1 LEU 107 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 2bz0B1 LEU 107 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2bz0B1 GLN 108 H 0.13 0.48 -0.13 -0.55 8.47 8.42 2bz0B1 GLN 108 HA 0.17 0.18 0.41 -0.75 4.36 4.36 2bz0B1 GLN 108 HB2 0.21 -0.01 0.17 -0.04 2.15 2.47 2bz0B1 GLN 108 HB3 0.13 -0.08 0.07 -0.04 2.02 2.10 2bz0B1 GLN 108 HG2 0.12 0.35 0.08 -0.04 2.40 2.91 2bz0B1 GLN 108 HG3 0.11 0.24 0.02 -0.04 2.39 2.72 2bz0B1 GLN 108 HE21 -0.01 -0.11 -0.08 -0.04 6.97 6.73 2bz0B1 GLN 108 HE22 -0.02 0.07 -0.25 -0.04 7.69 7.45 2bz0B1 ASP 109 H 0.11 0.36 -0.64 -0.55 8.40 7.69 2bz0B1 ASP 109 HA 0.05 0.01 0.47 -0.75 4.63 4.40 2bz0B1 ASP 109 HB2 0.07 0.21 0.13 -0.04 2.71 3.08 2bz0B1 ASP 109 HB3 0.04 -0.07 0.21 -0.04 2.70 2.84 2bz0B1 GLN 110 H 0.10 -0.07 -1.35 -0.55 8.47 6.60 2bz0B1 GLN 110 HA 0.05 0.08 0.66 -0.75 4.36 4.40 2bz0B1 GLN 110 HB2 0.45 0.13 0.03 -0.04 2.15 2.71 2bz0B1 GLN 110 HB3 0.22 -0.11 0.09 -0.04 2.02 2.17 2bz0B1 GLN 110 HG2 0.13 0.02 -0.56 -0.04 2.40 1.95 2bz0B1 GLN 110 HG3 0.16 -0.10 -0.01 -0.04 2.39 2.39 2bz0B1 GLN 110 HE21 0.05 -0.10 0.02 -0.04 6.97 6.90 2bz0B1 GLN 110 HE22 0.06 0.03 -0.03 -0.04 7.69 7.72 2bz0B1 GLY 111 H 0.04 0.15 0.02 -0.55 8.43 8.09 2bz0B1 GLY 111 HA2 -0.12 0.01 0.35 -0.51 4.01 3.74 2bz0B1 GLY 111 HA3 -0.39 0.11 0.76 -0.51 4.01 3.98 2bz0B1 TYR 112 H -1.31 0.15 0.00 -0.55 8.29 6.58 2bz0B1 TYR 112 HA 0.01 -0.09 0.37 -0.75 4.56 4.10 2bz0B1 TYR 112 HB2 0.02 0.07 -0.11 -0.04 3.06 3.00 2bz0B1 TYR 112 HB3 0.01 -0.08 -0.01 -0.04 2.98 2.86 2bz0B1 TYR 112 HD2 0.02 0.07 -0.03 -0.04 7.15 7.17 2bz0B1 TYR 112 HE2 0.01 0.03 -0.03 -0.04 6.85 6.83 2bz0B1 ASP 113 H 0.08 -0.01 0.16 -0.55 8.40 8.08 2bz0B1 ASP 113 HA 0.07 0.25 0.51 -0.75 4.63 4.71 2bz0B1 ASP 113 HB2 0.04 -0.04 0.25 -0.04 2.71 2.91 2bz0B1 ASP 113 HB3 0.03 0.12 0.18 -0.04 2.70 2.99 2bz0B1 THR 114 H 0.05 0.14 0.17 -0.55 8.28 8.09 2bz0B1 THR 114 HA 0.03 0.17 0.39 -0.75 4.39 4.23 2bz0B1 THR 114 HB 0.03 -0.07 0.17 -0.04 4.32 4.41 2bz0B1 THR 114 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2bz0B1 VAL 115 H 0.03 0.07 -0.01 -0.55 8.24 7.78 2bz0B1 VAL 115 HA 0.07 0.14 0.38 -0.75 4.13 3.96 2bz0B1 VAL 115 HB -0.03 0.06 0.01 -0.04 2.12 2.11 2bz0B1 VAL 115 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 2bz0B1 VAL 115 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 2bz0B1 GLU 116 H 0.03 0.10 -0.14 -0.55 8.60 8.04 2bz0B1 GLU 116 HA 0.00 0.10 0.51 -0.75 4.29 4.14 2bz0B1 GLU 116 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 2bz0B1 GLU 116 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2bz0B1 GLU 116 HG2 0.11 0.15 -0.42 -0.04 2.34 2.14 2bz0B1 GLU 116 HG3 0.17 0.04 -0.06 -0.04 2.34 2.46 2bz0B1 ALA 117 H 0.06 0.21 -0.59 -0.55 8.40 7.54 2bz0B1 ALA 117 HA 0.01 0.05 0.39 -0.75 4.34 4.04 2bz0B1 ALA 117 HB3 0.04 0.10 0.07 -0.04 1.41 1.58 2bz0B1 ASN 118 H 0.10 0.28 -0.42 -0.55 8.53 7.95 2bz0B1 ASN 118 HA 0.09 0.11 0.79 -0.75 4.76 5.00 2bz0B1 ASN 118 HB2 0.14 0.10 -0.01 -0.04 2.88 3.07 2bz0B1 ASN 118 HB3 0.14 -0.00 -0.25 -0.04 2.79 2.64 2bz0B1 ASN 118 HD21 -0.03 -0.14 -0.03 -0.04 7.03 6.79 2bz0B1 ASN 118 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 2bz0B1 HIS 119 H 0.29 0.26 0.07 -0.55 8.41 8.48 2bz0B1 HIS 119 HA 0.02 0.22 0.34 -0.75 4.63 4.46 2bz0B1 HIS 119 HB2 0.02 -0.06 0.14 -0.04 3.26 3.32 2bz0B1 HIS 119 HB3 0.00 -0.00 0.00 -0.04 3.20 3.16 2bz0B1 HIS 119 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2bz0B1 HIS 119 HE1 0.02 -0.19 0.03 -0.04 7.75 7.57 2bz0B1 GLN 120 H 0.08 0.18 -0.70 -0.55 8.47 7.49 2bz0B1 GLN 120 HA 0.01 0.08 0.53 -0.75 4.36 4.23 2bz0B1 GLN 120 HB2 -0.03 0.03 0.05 -0.04 2.15 2.16 2bz0B1 GLN 120 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.02 2bz0B1 GLN 120 HG2 -0.11 -0.03 -0.03 -0.04 2.40 2.19 2bz0B1 GLN 120 HG3 -0.04 0.01 -0.15 -0.04 2.39 2.17 2bz0B1 GLN 120 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.91 2bz0B1 GLN 120 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2bz0B1 LEU 121 H 0.08 0.12 -0.27 -0.55 8.37 7.75 2bz0B1 LEU 121 HA 0.06 0.08 0.54 -0.75 4.35 4.28 2bz0B1 LEU 121 HB2 0.19 0.00 0.21 -0.04 1.64 2.00 2bz0B1 LEU 121 HB3 0.25 -0.09 0.17 -0.04 1.64 1.94 2bz0B1 LEU 121 HG 0.03 0.17 0.09 -0.04 1.64 1.89 2bz0B1 LEU 121 HD13 -0.01 -0.06 -0.05 -0.04 0.93 0.77 2bz0B1 LEU 121 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2bz0B1 GLY 122 H 0.01 0.16 -0.84 -0.55 8.43 7.21 2bz0B1 GLY 122 HA2 -0.14 0.03 0.21 -0.51 4.01 3.61 2bz0B1 GLY 122 HA3 -0.26 0.07 0.57 -0.51 4.01 3.89 2bz0B1 PHE 123 H 0.20 0.36 -0.24 -0.55 8.34 8.10 2bz0B1 PHE 123 HA -0.09 0.17 0.81 -0.75 4.62 4.75 2bz0B1 PHE 123 HB2 -0.05 -0.02 -0.07 -0.04 3.15 2.97 2bz0B1 PHE 123 HB3 -0.06 -0.07 0.01 -0.04 3.06 2.90 2bz0B1 PHE 123 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 2bz0B1 PHE 123 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 2bz0B1 PHE 123 HZ -0.04 -0.02 0.03 -0.04 7.32 7.25 2bz0B1 ALA 124 H 0.07 0.08 -0.01 -0.55 8.40 8.00 2bz0B1 ALA 124 HA -0.25 0.16 0.54 -0.75 4.34 4.04 2bz0B1 ALA 124 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 2bz0B1 ALA 125 H 0.14 0.12 0.10 -0.55 8.40 8.21 2bz0B1 ALA 125 HA 0.10 0.07 0.39 -0.75 4.34 4.15 2bz0B1 ALA 125 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 2bz0B1 ASP 126 H 0.06 0.16 -0.06 -0.55 8.40 8.01 2bz0B1 ASP 126 HA 0.02 0.18 0.87 -0.75 4.63 4.95 2bz0B1 ASP 126 HB2 0.07 -0.04 -0.10 -0.04 2.71 2.60 2bz0B1 ASP 126 HB3 0.08 0.05 0.07 -0.04 2.70 2.86 2bz0B1 GLU 127 H -0.01 0.42 0.15 -0.55 8.60 8.61 2bz0B1 GLU 127 HA 0.02 0.15 0.70 -0.75 4.29 4.41 2bz0B1 GLU 127 HB2 0.08 -0.03 -0.01 -0.04 2.09 2.08 2bz0B1 GLU 127 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 2bz0B1 GLU 127 HG2 0.18 0.05 -0.03 -0.04 2.34 2.50 2bz0B1 GLU 127 HG3 0.05 -0.00 0.11 -0.04 2.34 2.45 2bz0B1 ARG 128 H -0.07 -0.05 -0.20 -0.55 8.46 7.59 2bz0B1 ARG 128 HA -0.18 0.07 0.28 -0.75 4.34 3.76 2bz0B1 ARG 128 HB2 -0.29 0.00 -0.05 -0.04 1.90 1.52 2bz0B1 ARG 128 HB3 -0.92 -0.03 -0.15 -0.04 1.80 0.66 2bz0B1 ARG 128 HG2 -0.18 0.01 -0.15 -0.04 1.67 1.31 2bz0B1 ARG 128 HG3 -0.10 -0.02 -0.26 -0.04 1.67 1.25 2bz0B1 ARG 128 HD2 0.06 0.02 -0.06 -0.04 3.22 3.20 2bz0B1 ARG 128 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2bz0B1 ASP 129 H -0.23 0.16 0.06 -0.55 8.40 7.84 2bz0B1 ASP 129 HA -0.14 0.22 0.86 -0.75 4.63 4.82 2bz0B1 ASP 129 HB2 -0.06 0.18 0.01 -0.04 2.71 2.80 2bz0B1 ASP 129 HB3 -0.06 -0.02 0.18 -0.04 2.70 2.75 2bz0B1 PHE 130 H -0.04 0.32 0.03 -0.55 8.34 8.09 2bz0B1 PHE 130 HA -0.25 0.09 0.62 -0.75 4.62 4.32 2bz0B1 PHE 130 HB2 -0.05 0.13 0.02 -0.04 3.15 3.21 2bz0B1 PHE 130 HB3 -0.11 0.02 0.08 -0.04 3.06 3.01 2bz0B1 PHE 130 HD2 -0.17 0.05 -0.09 -0.04 7.28 7.02 2bz0B1 PHE 130 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 2bz0B1 PHE 130 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 2bz0B1 THR 131 H 0.00 0.12 -0.21 -0.55 8.28 7.65 2bz0B1 THR 131 HA 0.02 0.36 0.45 -0.75 4.39 4.47 2bz0B1 THR 131 HB -0.00 0.10 0.09 -0.04 4.32 4.47 2bz0B1 THR 131 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 2bz0B1 LEU 132 H -0.08 0.19 -0.44 -0.55 8.37 7.49 2bz0B1 LEU 132 HA -0.11 0.07 0.35 -0.75 4.35 3.91 2bz0B1 LEU 132 HB2 -0.14 0.03 0.01 -0.04 1.64 1.50 2bz0B1 LEU 132 HB3 -0.27 -0.00 -0.08 -0.04 1.64 1.24 2bz0B1 LEU 132 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 2bz0B1 LEU 132 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 2bz0B1 LEU 132 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 2bz0B1 CYS 133 H -0.17 0.23 -0.29 -0.55 8.50 7.72 2bz0B1 CYS 133 HA -0.32 0.02 0.37 -0.75 4.58 3.90 2bz0B1 CYS 133 HB2 -0.04 0.20 0.08 -0.04 2.97 3.17 2bz0B1 CYS 133 HB3 -0.18 0.00 -0.04 -0.04 2.97 2.71 2bz0B1 ALA 134 H -0.01 0.37 -0.21 -0.55 8.40 8.01 2bz0B1 ALA 134 HA 0.25 0.03 0.28 -0.75 4.34 4.15 2bz0B1 ALA 134 HB3 0.05 0.08 -0.04 -0.04 1.41 1.45 2bz0B1 ASP 135 H -0.07 0.35 -0.40 -0.55 8.40 7.74 2bz0B1 ASP 135 HA -0.02 0.09 0.41 -0.75 4.63 4.35 2bz0B1 ASP 135 HB2 -0.12 0.12 0.16 -0.04 2.71 2.83 2bz0B1 ASP 135 HB3 -0.08 -0.09 -0.01 -0.04 2.70 2.48 2bz0B1 MET 136 H -0.30 0.38 -0.24 -0.55 8.47 7.76 2bz0B1 MET 136 HA -0.72 0.00 0.31 -0.75 4.52 3.36 2bz0B1 MET 136 HB2 -0.56 0.10 0.09 -0.04 2.15 1.74 2bz0B1 MET 136 HB3 -0.67 -0.01 -0.14 -0.04 2.03 1.17 2bz0B1 MET 136 HG2 -2.00 -0.01 -0.13 -0.04 2.63 0.44 2bz0B1 MET 136 HG3 -0.60 0.09 -0.08 -0.04 2.56 1.93 2bz0B1 MET 136 HE3 -0.21 -0.01 -0.21 -0.04 2.10 1.63 2bz0B1 PHE 137 H -0.18 0.48 -0.24 -0.55 8.34 7.83 2bz0B1 PHE 137 HA -0.01 0.00 0.28 -0.75 4.62 4.14 2bz0B1 PHE 137 HB2 -0.04 0.16 0.10 -0.04 3.15 3.33 2bz0B1 PHE 137 HB3 -0.01 0.13 -0.12 -0.04 3.06 3.01 2bz0B1 PHE 137 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.07 2bz0B1 PHE 137 HE2 -0.02 -0.05 -0.22 -0.04 7.38 7.06 2bz0B1 PHE 137 HZ -0.01 -0.08 -0.26 -0.04 7.32 6.93 2bz0B1 LYS 138 H 0.09 0.46 -0.20 -0.55 8.42 8.22 2bz0B1 LYS 138 HA 0.07 0.10 0.44 -0.75 4.32 4.17 2bz0B1 LYS 138 HB2 0.05 0.10 0.15 -0.04 1.87 2.13 2bz0B1 LYS 138 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 2bz0B1 LYS 138 HG2 0.04 -0.03 -0.10 -0.04 1.46 1.33 2bz0B1 LYS 138 HG3 0.04 -0.01 0.05 -0.04 1.46 1.49 2bz0B1 LYS 138 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2bz0B1 LYS 138 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2bz0B1 LYS 138 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 2bz0B1 LYS 138 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 2bz0B1 LEU 139 H 0.02 0.61 -0.13 -0.55 8.37 8.32 2bz0B1 LEU 139 HA 0.09 0.02 0.39 -0.75 4.35 4.10 2bz0B1 LEU 139 HB2 0.12 0.09 0.06 -0.04 1.64 1.87 2bz0B1 LEU 139 HB3 0.27 -0.08 0.03 -0.04 1.64 1.82 2bz0B1 LEU 139 HG 0.03 0.16 0.02 -0.04 1.64 1.81 2bz0B1 LEU 139 HD13 0.17 -0.03 -0.26 -0.04 0.93 0.77 2bz0B1 LEU 139 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 2bz0B1 LEU 140 H 0.11 0.30 -0.71 -0.55 8.37 7.53 2bz0B1 LEU 140 HA 0.14 0.06 0.63 -0.75 4.35 4.43 2bz0B1 LEU 140 HB2 0.17 0.08 0.04 -0.04 1.64 1.89 2bz0B1 LEU 140 HB3 0.15 -0.06 0.04 -0.04 1.64 1.73 2bz0B1 LEU 140 HG 0.24 0.19 -0.11 -0.04 1.64 1.92 2bz0B1 LEU 140 HD13 0.14 -0.05 -0.19 -0.04 0.93 0.79 2bz0B1 LEU 140 HD23 0.24 -0.01 -0.10 -0.04 0.89 0.98 2bz0B1 GLY 141 H 0.09 0.50 -0.41 -0.55 8.43 8.06 2bz0B1 GLY 141 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 2bz0B1 GLY 141 HA3 0.05 -0.03 0.40 -0.51 4.01 3.92 2bz0B1 VAL 142 H 0.11 0.65 -0.02 -0.55 8.24 8.43 2bz0B1 VAL 142 HA 0.03 0.21 0.89 -0.75 4.13 4.51 2bz0B1 VAL 142 HB 0.22 -0.07 -0.04 -0.04 2.12 2.19 2bz0B1 VAL 142 HG13 -0.13 -0.00 -0.34 -0.04 0.97 0.45 2bz0B1 VAL 142 HG23 0.14 0.04 -0.25 -0.04 0.95 0.83 2bz0B1 ASN 143 H -0.02 0.18 0.03 -0.55 8.53 8.18 2bz0B1 ASN 143 HA -0.03 0.20 0.94 -0.75 4.76 5.11 2bz0B1 ASN 143 HB2 0.01 0.03 -0.07 -0.04 2.88 2.81 2bz0B1 ASN 143 HB3 0.00 -0.05 0.17 -0.04 2.79 2.86 2bz0B1 ASN 143 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 2bz0B1 ASN 143 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2bz0B1 GLU 144 H -0.03 0.12 0.13 -0.55 8.60 8.28 2bz0B1 GLU 144 HA -0.08 0.23 0.64 -0.75 4.29 4.33 2bz0B1 GLU 144 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 2bz0B1 GLU 144 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 2bz0B1 GLU 144 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 2bz0B1 GLU 144 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 2bz0B1 VAL 145 H -0.12 0.58 0.43 -0.55 8.24 8.58 2bz0B1 VAL 145 HA -0.14 0.26 1.05 -0.75 4.13 4.55 2bz0B1 VAL 145 HB -0.27 -0.07 -0.20 -0.04 2.12 1.54 2bz0B1 VAL 145 HG13 -0.21 -0.02 -0.39 -0.04 0.97 0.31 2bz0B1 VAL 145 HG23 -0.70 0.05 -0.38 -0.04 0.95 -0.12 2bz0B1 ARG 146 H -0.06 0.85 0.08 -0.55 8.46 8.77 2bz0B1 ARG 146 HA -0.04 0.18 0.73 -0.75 4.34 4.45 2bz0B1 ARG 146 HB2 -0.02 -0.05 -0.04 -0.04 1.90 1.75 2bz0B1 ARG 146 HB3 -0.02 0.04 -0.16 -0.04 1.80 1.62 2bz0B1 ARG 146 HG2 -0.03 -0.02 -0.26 -0.04 1.67 1.33 2bz0B1 ARG 146 HG3 -0.03 -0.07 -0.46 -0.04 1.67 1.07 2bz0B1 ARG 146 HD2 -0.01 0.02 -0.17 -0.04 3.22 3.02 2bz0B1 ARG 146 HD3 -0.01 0.05 -0.26 -0.04 3.22 2.97 2bz0B1 LEU 147 H -0.04 0.42 0.18 -0.55 8.37 8.38 2bz0B1 LEU 147 HA -0.01 0.25 0.78 -0.75 4.35 4.62 2bz0B1 LEU 147 HB2 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2bz0B1 LEU 147 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.62 2bz0B1 LEU 147 HG -0.02 0.06 -0.38 -0.04 1.64 1.25 2bz0B1 LEU 147 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 2bz0B1 LEU 147 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.61 2bz0B1 LEU 148 H 0.01 0.71 0.41 -0.55 8.37 8.95 2bz0B1 LEU 148 HA -0.00 0.27 0.64 -0.75 4.35 4.50 2bz0B1 LEU 148 HB2 0.02 -0.02 0.16 -0.04 1.64 1.76 2bz0B1 LEU 148 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.50 2bz0B1 LEU 148 HG 0.00 0.05 -0.11 -0.04 1.64 1.54 2bz0B1 LEU 148 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2bz0B1 LEU 148 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2bz0B1 THR 149 H -0.01 0.80 0.37 -0.55 8.28 8.90 2bz0B1 THR 149 HA 0.00 0.02 0.52 -0.75 4.39 4.18 2bz0B1 THR 149 HB -0.02 0.18 -0.16 -0.04 4.32 4.27 2bz0B1 THR 149 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.92 2bz0B1 ASN 150 H -0.00 0.11 0.19 -0.55 8.53 8.29 2bz0B1 ASN 150 HA -0.00 0.23 0.85 -0.75 4.76 5.08 2bz0B1 ASN 150 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2bz0B1 ASN 150 HB3 0.00 0.06 0.16 -0.04 2.79 2.97 2bz0B1 ASN 150 HD21 0.01 0.57 0.20 -0.04 7.03 7.77 2bz0B1 ASN 150 HD22 0.01 -0.02 0.06 -0.04 7.74 7.76 2bz0B1 ASN 151 H -0.01 0.02 0.01 -0.55 8.53 8.01 2bz0B1 ASN 151 HA -0.01 0.30 0.92 -0.75 4.76 5.22 2bz0B1 ASN 151 HB2 -0.01 0.08 0.07 -0.04 2.88 2.98 2bz0B1 ASN 151 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.89 2bz0B1 ASN 151 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2bz0B1 ASN 151 HD22 -0.01 0.16 0.09 -0.04 7.74 7.94 2bz0B1 PRO 152 HA -0.02 0.11 0.42 -0.51 4.44 4.45 2bz0B1 PRO 152 HB2 -0.01 0.06 0.01 -0.04 2.28 2.29 2bz0B1 PRO 152 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 2bz0B1 PRO 152 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2bz0B1 PRO 152 HG3 -0.01 0.13 0.09 -0.04 2.03 2.19 2bz0B1 PRO 152 HD2 -0.01 0.06 0.30 -0.04 3.68 3.99 2bz0B1 PRO 152 HD3 -0.01 0.35 0.19 -0.04 3.65 4.14 2bz0B1 LYS 153 H -0.02 0.16 -0.17 -0.55 8.42 7.85 2bz0B1 LYS 153 HA -0.02 0.13 0.40 -0.75 4.32 4.07 2bz0B1 LYS 153 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 2bz0B1 LYS 153 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 2bz0B1 LYS 153 HG2 -0.01 0.05 0.02 -0.04 1.46 1.49 2bz0B1 LYS 153 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2bz0B1 LYS 153 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 2bz0B1 LYS 153 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2bz0B1 LYS 153 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2bz0B1 LYS 153 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2bz0B1 LYS 154 H -0.04 0.29 -0.56 -0.55 8.42 7.56 2bz0B1 LYS 154 HA -0.11 0.06 0.44 -0.75 4.32 3.95 2bz0B1 LYS 154 HB2 -0.07 -0.07 0.10 -0.04 1.87 1.79 2bz0B1 LYS 154 HB3 -0.08 0.15 0.07 -0.04 1.79 1.90 2bz0B1 LYS 154 HG2 -0.13 0.05 0.00 -0.04 1.46 1.34 2bz0B1 LYS 154 HG3 -0.23 -0.04 -0.07 -0.04 1.46 1.09 2bz0B1 LYS 154 HD2 -0.21 -0.02 0.03 -0.04 1.69 1.45 2bz0B1 LYS 154 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 2bz0B1 LYS 154 HE2 -0.76 -0.03 -0.02 -0.04 2.99 2.14 2bz0B1 LYS 154 HE3 -0.27 -0.03 -0.01 -0.04 2.99 2.64 2bz0B1 VAL 155 H -0.06 0.30 -0.13 -0.55 8.24 7.80 2bz0B1 VAL 155 HA -0.07 0.03 0.36 -0.75 4.13 3.69 2bz0B1 VAL 155 HB -0.04 0.13 0.09 -0.04 2.12 2.27 2bz0B1 VAL 155 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 2bz0B1 VAL 155 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 2bz0B1 GLU 156 H -0.04 0.26 -0.32 -0.55 8.60 7.95 2bz0B1 GLU 156 HA -0.03 0.08 0.37 -0.75 4.29 3.96 2bz0B1 GLU 156 HB2 -0.02 0.14 0.08 -0.04 2.09 2.25 2bz0B1 GLU 156 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 2bz0B1 GLU 156 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 2bz0B1 GLU 156 HG3 -0.02 0.15 0.09 -0.04 2.34 2.51 2bz0B1 ILE 157 H -0.06 0.30 -0.28 -0.55 8.25 7.66 2bz0B1 ILE 157 HA -0.01 0.08 0.47 -0.75 4.18 3.97 2bz0B1 ILE 157 HB -0.16 0.07 0.20 -0.04 1.89 1.95 2bz0B1 ILE 157 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 2bz0B1 ILE 157 HG13 -0.03 0.28 0.16 -0.04 1.21 1.57 2bz0B1 ILE 157 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.78 2bz0B1 ILE 157 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 2bz0B1 LEU 158 H -0.14 0.76 0.06 -0.55 8.37 8.50 2bz0B1 LEU 158 HA -0.10 -0.02 0.45 -0.75 4.35 3.93 2bz0B1 LEU 158 HB2 -0.11 0.08 0.07 -0.04 1.64 1.63 2bz0B1 LEU 158 HB3 -0.08 -0.01 -0.05 -0.04 1.64 1.46 2bz0B1 LEU 158 HG -0.38 0.09 0.02 -0.04 1.64 1.33 2bz0B1 LEU 158 HD13 -0.15 -0.00 -0.08 -0.04 0.93 0.65 2bz0B1 LEU 158 HD23 -0.65 -0.02 -0.06 -0.04 0.89 0.11 2bz0B1 THR 159 H -0.05 0.62 -0.09 -0.55 8.28 8.20 2bz0B1 THR 159 HA -0.03 0.43 0.62 -0.75 4.39 4.65 2bz0B1 THR 159 HB -0.03 -0.03 0.07 -0.04 4.32 4.29 2bz0B1 THR 159 HG23 -0.04 0.00 0.16 -0.04 1.22 1.30 2bz0B1 GLU 160 H -0.02 0.28 -0.39 -0.55 8.60 7.93 2bz0B1 GLU 160 HA 0.00 0.03 0.39 -0.75 4.29 3.96 2bz0B1 GLU 160 HB2 -0.00 0.50 0.38 -0.04 2.09 2.92 2bz0B1 GLU 160 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 2bz0B1 GLU 160 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 2bz0B1 GLU 160 HG3 0.01 -0.07 0.02 -0.04 2.34 2.27 2bz0B1 ALA 161 H 0.02 0.37 -0.26 -0.55 8.40 7.98 2bz0B1 ALA 161 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2bz0B1 ALA 161 HB3 0.10 -0.04 -0.05 -0.04 1.41 1.38 2bz0B1 GLY 162 H 0.01 0.42 -0.96 -0.55 8.43 7.36 2bz0B1 GLY 162 HA2 0.01 0.04 0.22 -0.51 4.01 3.76 2bz0B1 GLY 162 HA3 0.02 0.09 0.76 -0.51 4.01 4.37 2bz0B1 ILE 163 H 0.00 0.44 0.13 -0.55 8.25 8.26 2bz0B1 ILE 163 HA -0.02 0.19 0.80 -0.75 4.18 4.40 2bz0B1 ILE 163 HB -0.03 -0.08 -0.23 -0.04 1.89 1.51 2bz0B1 ILE 163 HG12 0.18 0.03 -0.20 -0.04 1.49 1.46 2bz0B1 ILE 163 HG13 0.06 0.06 -0.22 -0.04 1.21 1.08 2bz0B1 ILE 163 HG23 -0.19 -0.00 -0.29 -0.04 0.93 0.40 2bz0B1 ILE 163 HD13 0.17 -0.06 -0.17 -0.04 0.88 0.78 2bz0B1 ASN 164 H -0.08 0.30 0.09 -0.55 8.53 8.29 2bz0B1 ASN 164 HA -0.05 0.09 0.44 -0.75 4.76 4.49 2bz0B1 ASN 164 HB2 -0.04 0.04 0.04 -0.04 2.88 2.87 2bz0B1 ASN 164 HB3 -0.08 0.25 0.07 -0.04 2.79 2.99 2bz0B1 ASN 164 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.83 2bz0B1 ASN 164 HD22 -0.04 0.04 -0.09 -0.04 7.74 7.62 2bz0B1 ILE 165 H -0.06 0.44 0.20 -0.55 8.25 8.29 2bz0B1 ILE 165 HA -0.09 0.23 0.68 -0.75 4.18 4.24 2bz0B1 ILE 165 HB -0.05 0.00 0.21 -0.04 1.89 2.01 2bz0B1 ILE 165 HG12 -0.09 0.00 -0.14 -0.04 1.49 1.22 2bz0B1 ILE 165 HG13 -0.08 0.15 -0.17 -0.04 1.21 1.07 2bz0B1 ILE 165 HG23 -0.05 -0.04 -0.06 -0.04 0.93 0.73 2bz0B1 ILE 165 HD13 -0.06 -0.01 -0.00 -0.04 0.88 0.76 2bz0B1 VAL 166 H -0.06 0.34 0.35 -0.55 8.24 8.32 2bz0B1 VAL 166 HA -0.03 0.12 0.61 -0.75 4.13 4.07 2bz0B1 VAL 166 HB -0.03 -0.01 0.13 -0.04 2.12 2.18 2bz0B1 VAL 166 HG13 -0.04 0.03 -0.02 -0.04 0.97 0.90 2bz0B1 VAL 166 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 2bz0B1 GLU 167 H -0.04 0.24 -0.07 -0.55 8.60 8.19 2bz0B1 GLU 167 HA -0.02 0.04 0.48 -0.75 4.29 4.03 2bz0B1 GLU 167 HB2 -0.02 0.19 -0.15 -0.04 2.09 2.07 2bz0B1 GLU 167 HB3 -0.02 -0.08 -0.14 -0.04 1.99 1.70 2bz0B1 GLU 167 HG2 -0.02 0.26 -0.05 -0.04 2.34 2.49 2bz0B1 GLU 167 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.34 2bz0B1 ARG 168 H -0.02 0.14 0.16 -0.55 8.46 8.18 2bz0B1 ARG 168 HA -0.02 0.21 0.96 -0.75 4.34 4.73 2bz0B1 ARG 168 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.81 2bz0B1 ARG 168 HB3 -0.02 0.01 0.00 -0.04 1.80 1.76 2bz0B1 ARG 168 HG2 -0.02 -0.11 0.14 -0.04 1.67 1.65 2bz0B1 ARG 168 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2bz0B1 ARG 168 HD2 -0.02 -0.12 -0.21 -0.04 3.22 2.82 2bz0B1 ARG 168 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2bz0B1 VAL 169 H -0.01 0.29 0.23 -0.55 8.24 8.20 2bz0B1 VAL 169 HA -0.01 0.13 0.64 -0.75 4.13 4.14 2bz0B1 VAL 169 HB -0.01 -0.07 -0.19 -0.04 2.12 1.81 2bz0B1 VAL 169 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.80 2bz0B1 VAL 169 HG23 -0.01 -0.02 -0.42 -0.04 0.95 0.46 2bz0B1 PRO 170 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2bz0B1 PRO 170 HB2 0.00 0.03 -0.03 -0.04 2.28 2.23 2bz0B1 PRO 170 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 2bz0B1 PRO 170 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 2bz0B1 PRO 170 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 2bz0B1 PRO 170 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 2bz0B1 PRO 170 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 2bz0B1 LEU 171 H 0.01 0.08 0.03 -0.55 8.37 7.93 2bz0B1 LEU 171 HA 0.01 0.18 0.69 -0.75 4.35 4.47 2bz0B1 LEU 171 HB2 0.01 -0.01 -0.15 -0.04 1.64 1.45 2bz0B1 LEU 171 HB3 0.02 -0.07 0.01 -0.04 1.64 1.57 2bz0B1 LEU 171 HG 0.03 0.04 -0.29 -0.04 1.64 1.38 2bz0B1 LEU 171 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 2bz0B1 LEU 171 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2bz0B1 ILE 172 H 0.01 0.18 0.01 -0.55 8.25 7.90 2bz0B1 ILE 172 HA 0.02 0.14 0.54 -0.75 4.18 4.12 2bz0B1 ILE 172 HB 0.02 -0.02 0.19 -0.04 1.89 2.04 2bz0B1 ILE 172 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 2bz0B1 ILE 172 HG13 0.01 0.02 -0.00 -0.04 1.21 1.20 2bz0B1 ILE 172 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2bz0B1 ILE 172 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 2bz0B1 VAL 173 H 0.02 0.37 0.08 -0.55 8.24 8.16 2bz0B1 VAL 173 HA 0.04 0.12 0.57 -0.75 4.13 4.11 2bz0B1 VAL 173 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 2bz0B1 VAL 173 HG13 0.09 -0.06 -0.40 -0.04 0.97 0.56 2bz0B1 VAL 173 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82