============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 54 1.000 30.235 41.005 43.567 -99.200 -91.000 HIS 56 0.900 41.594 36.724 48.151 -99.200 -91.000 PHE 66 1.000 27.070 26.166 54.336 -99.200 -91.000 HIS 73 0.900 18.833 28.606 43.887 -99.200 -91.000 PHE 81 1.000 34.933 31.225 40.568 -99.200 -91.000 PHE 86 1.000 34.507 29.357 35.370 -99.200 -91.000 TRP 92 1.040 32.001 20.695 45.073 -99.200 -91.000 TRP6 92 1.020 33.157 22.727 45.444 -99.200 -91.000 PHE 107 1.000 27.426 39.837 38.809 -99.200 -91.000 HIS 116 0.900 23.497 39.491 23.017 -99.200 -91.000 PHE 117 1.000 22.682 45.529 22.715 -99.200 -91.000 PHE 124 1.000 25.227 40.617 10.472 -99.200 -91.000 PHE 125 1.000 28.368 47.049 10.977 -99.200 -91.000 HIS 134 0.900 38.063 52.410 31.851 -99.200 -91.000 HIS 135 0.900 39.910 55.665 37.319 -99.200 -91.000 HIS 137 0.900 43.229 59.158 39.966 -99.200 -91.000 HIS 185 0.900 42.763 52.959 19.038 -99.200 -91.000 HIS 195 0.900 32.970 57.294 30.595 -99.200 -91.000 PHE 200 1.000 30.977 46.274 15.815 -99.200 -91.000 HIS 211 0.900 28.296 50.520 30.210 -99.200 -91.000 PHE 219 1.000 28.824 46.796 42.037 -99.200 -91.000 HIS 247 0.900 13.729 35.578 24.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl5B1 ALA 0 HA 0.01 -0.04 0.17 -0.75 4.34 3.73 1yl5B1 ALA 0 HB3 0.01 -0.03 0.02 -0.04 1.41 1.36 1yl5B1 MET 1 H 0.01 0.11 0.06 -0.55 8.47 8.10 1yl5B1 MET 1 HA 0.01 0.09 0.75 -0.75 4.52 4.62 1yl5B1 MET 1 HB2 0.01 -0.05 -0.10 -0.04 2.15 1.98 1yl5B1 MET 1 HB3 0.01 0.12 -0.35 -0.04 2.03 1.78 1yl5B1 MET 1 HG2 0.01 -0.06 -0.00 -0.04 2.63 2.53 1yl5B1 MET 1 HG3 0.01 0.10 -0.09 -0.04 2.56 2.55 1yl5B1 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1yl5B1 ALA 1 H 0.02 0.26 0.27 -0.55 8.40 8.40 1yl5B1 ALA 1 HA 0.03 0.08 0.43 -0.75 4.34 4.12 1yl5B1 ALA 1 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1yl5B1 ARG 2 H 0.03 0.17 0.22 -0.55 8.46 8.33 1yl5B1 ARG 2 HA 0.02 0.23 0.81 -0.75 4.34 4.64 1yl5B1 ARG 2 HB2 0.02 -0.02 0.36 -0.04 1.90 2.22 1yl5B1 ARG 2 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 1yl5B1 ARG 2 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1yl5B1 ARG 2 HG3 0.02 0.06 0.06 -0.04 1.67 1.76 1yl5B1 ARG 2 HD2 0.01 -0.08 0.01 -0.04 3.22 3.13 1yl5B1 ARG 2 HD3 0.01 0.10 0.11 -0.04 3.22 3.40 1yl5B1 VAL 3 H 0.03 0.92 0.38 -0.55 8.24 9.02 1yl5B1 VAL 3 HA 0.04 0.24 1.01 -0.75 4.13 4.66 1yl5B1 VAL 3 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 1yl5B1 VAL 3 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.71 1yl5B1 VAL 3 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1yl5B1 GLY 4 H 0.04 0.68 0.46 -0.55 8.43 9.06 1yl5B1 GLY 4 HA2 0.03 0.17 1.05 -0.51 4.01 4.74 1yl5B1 GLY 4 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 1yl5B1 VAL 5 H 0.02 0.64 0.37 -0.55 8.24 8.72 1yl5B1 VAL 5 HA 0.05 0.23 1.22 -0.75 4.13 4.87 1yl5B1 VAL 5 HB 0.02 -0.06 0.16 -0.04 2.12 2.20 1yl5B1 VAL 5 HG13 0.05 0.03 -0.08 -0.04 0.97 0.93 1yl5B1 VAL 5 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1yl5B1 LEU 6 H 0.05 0.67 0.33 -0.55 8.37 8.88 1yl5B1 LEU 6 HA 0.02 0.12 0.83 -0.75 4.35 4.57 1yl5B1 LEU 6 HB2 0.05 -0.10 0.11 -0.04 1.64 1.66 1yl5B1 LEU 6 HB3 0.02 -0.09 0.05 -0.04 1.64 1.58 1yl5B1 LEU 6 HG 0.04 0.11 -0.11 -0.04 1.64 1.64 1yl5B1 LEU 6 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1yl5B1 LEU 6 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 1yl5B1 GLY 7 H 0.02 0.13 0.10 -0.55 8.43 8.13 1yl5B1 GLY 7 HA2 0.03 -0.10 0.43 -0.51 4.01 3.86 1yl5B1 GLY 7 HA3 0.06 -0.01 0.52 -0.51 4.01 4.06 1yl5B1 ALA 8 H 0.02 0.97 0.07 -0.55 8.40 8.91 1yl5B1 ALA 8 HA 0.02 0.02 -0.07 -0.75 4.34 3.56 1yl5B1 ALA 8 HB3 0.01 0.05 -0.16 -0.04 1.41 1.26 1yl5B1 LYS 9 H 0.01 -0.11 -0.42 -0.55 8.42 7.34 1yl5B1 LYS 9 HA 0.00 0.27 0.79 -0.75 4.32 4.63 1yl5B1 LYS 9 HB2 0.00 -0.13 -0.02 -0.04 1.87 1.68 1yl5B1 LYS 9 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 1yl5B1 LYS 9 HG2 -0.00 0.10 -0.05 -0.04 1.46 1.46 1yl5B1 LYS 9 HG3 0.00 -0.06 -0.27 -0.04 1.46 1.09 1yl5B1 LYS 9 HD2 -0.00 -0.10 -0.06 -0.04 1.69 1.49 1yl5B1 LYS 9 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 1yl5B1 LYS 9 HE2 -0.00 0.06 -0.08 -0.04 2.99 2.93 1yl5B1 LYS 9 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1yl5B1 GLY 10 H 0.02 0.11 -0.12 -0.55 8.43 7.89 1yl5B1 GLY 10 HA2 0.01 0.12 0.61 -0.51 4.01 4.25 1yl5B1 GLY 10 HA3 0.02 -0.01 0.34 -0.51 4.01 3.86 1yl5B1 LYS 11 H 0.01 0.14 0.15 -0.55 8.42 8.17 1yl5B1 LYS 11 HA 0.00 0.15 0.27 -0.75 4.32 3.99 1yl5B1 LYS 11 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 1yl5B1 LYS 11 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.82 1yl5B1 LYS 11 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.32 1yl5B1 LYS 11 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1yl5B1 LYS 11 HD2 0.01 0.00 0.04 -0.04 1.69 1.71 1yl5B1 LYS 11 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1yl5B1 LYS 11 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1yl5B1 LYS 11 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1yl5B1 VAL 12 H -0.04 0.07 -0.06 -0.55 8.24 7.66 1yl5B1 VAL 12 HA -0.04 0.09 0.34 -0.75 4.13 3.77 1yl5B1 VAL 12 HB -0.29 -0.01 0.03 -0.04 2.12 1.81 1yl5B1 VAL 12 HG13 -1.30 0.02 -0.07 -0.04 0.97 -0.42 1yl5B1 VAL 12 HG23 -0.20 0.01 0.05 -0.04 0.95 0.77 1yl5B1 GLY 13 H -0.02 -0.00 -0.26 -0.55 8.43 7.60 1yl5B1 GLY 13 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1yl5B1 GLY 13 HA3 0.02 0.31 0.12 -0.51 4.01 3.94 1yl5B1 ALA 14 H -0.00 0.72 -0.28 -0.55 8.40 8.29 1yl5B1 ALA 14 HA -0.00 0.09 0.47 -0.75 4.34 4.14 1yl5B1 ALA 14 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1yl5B1 THR 15 H -0.00 0.37 -0.31 -0.55 8.28 7.79 1yl5B1 THR 15 HA -0.02 0.03 0.43 -0.75 4.39 4.08 1yl5B1 THR 15 HB 0.05 0.11 0.17 -0.04 4.32 4.61 1yl5B1 THR 15 HG23 -0.09 -0.03 -0.08 -0.04 1.22 0.97 1yl5B1 MET 16 H -0.02 0.57 -0.11 -0.55 8.47 8.36 1yl5B1 MET 16 HA -0.01 -0.01 0.48 -0.75 4.52 4.22 1yl5B1 MET 16 HB2 -0.00 0.11 0.13 -0.04 2.15 2.34 1yl5B1 MET 16 HB3 0.01 -0.00 -0.03 -0.04 2.03 1.97 1yl5B1 MET 16 HG2 -0.10 0.10 -0.05 -0.04 2.63 2.54 1yl5B1 MET 16 HG3 -0.02 -0.04 -0.07 -0.04 2.56 2.39 1yl5B1 MET 16 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1yl5B1 VAL 17 H -0.00 0.56 -0.08 -0.55 8.24 8.17 1yl5B1 VAL 17 HA 0.01 0.03 0.42 -0.75 4.13 3.83 1yl5B1 VAL 17 HB 0.00 0.13 0.18 -0.04 2.12 2.40 1yl5B1 VAL 17 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1yl5B1 VAL 17 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1yl5B1 ARG 18 H -0.01 0.49 -0.18 -0.55 8.46 8.21 1yl5B1 ARG 18 HA -0.01 0.02 0.37 -0.75 4.34 3.98 1yl5B1 ARG 18 HB2 -0.02 0.13 0.22 -0.04 1.90 2.19 1yl5B1 ARG 18 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.70 1yl5B1 ARG 18 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.64 1yl5B1 ARG 18 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 1yl5B1 ARG 18 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 1yl5B1 ARG 18 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1yl5B1 ALA 19 H -0.02 0.59 -0.07 -0.55 8.40 8.35 1yl5B1 ALA 19 HA -0.03 -0.02 0.35 -0.75 4.34 3.90 1yl5B1 ALA 19 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 1yl5B1 VAL 20 H -0.00 0.68 -0.17 -0.55 8.24 8.20 1yl5B1 VAL 20 HA 0.01 -0.03 0.39 -0.75 4.13 3.74 1yl5B1 VAL 20 HB 0.01 0.07 0.09 -0.04 2.12 2.25 1yl5B1 VAL 20 HG13 0.01 -0.00 -0.33 -0.04 0.97 0.61 1yl5B1 VAL 20 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 1yl5B1 ALA 21 H -0.00 0.70 -0.01 -0.55 8.40 8.54 1yl5B1 ALA 21 HA 0.00 0.00 0.52 -0.75 4.34 4.11 1yl5B1 ALA 21 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 1yl5B1 ALA 22 H -0.01 0.56 -0.18 -0.55 8.40 8.22 1yl5B1 ALA 22 HA -0.00 -0.02 0.25 -0.75 4.34 3.82 1yl5B1 ALA 22 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.38 1yl5B1 ALA 23 H -0.00 0.33 -0.22 -0.55 8.40 7.96 1yl5B1 ALA 23 HA -0.00 -0.10 0.47 -0.75 4.34 3.95 1yl5B1 ALA 23 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1yl5B1 ASP 24 H 0.00 0.04 0.24 -0.55 8.40 8.13 1yl5B1 ASP 24 HA 0.00 0.25 0.54 -0.75 4.63 4.67 1yl5B1 ASP 24 HB2 0.00 -0.08 0.16 -0.04 2.71 2.76 1yl5B1 ASP 24 HB3 0.00 0.00 0.07 -0.04 2.70 2.74 1yl5B1 ASP 25 H 0.01 -0.02 -0.08 -0.55 8.40 7.76 1yl5B1 ASP 25 HA 0.01 0.21 0.67 -0.75 4.63 4.77 1yl5B1 ASP 25 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1yl5B1 ASP 25 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1yl5B1 LEU 26 H 0.01 0.29 -0.39 -0.55 8.37 7.74 1yl5B1 LEU 26 HA 0.02 0.20 0.96 -0.75 4.35 4.78 1yl5B1 LEU 26 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 1yl5B1 LEU 26 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.55 1yl5B1 LEU 26 HG 0.02 -0.16 -0.25 -0.04 1.64 1.20 1yl5B1 LEU 26 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1yl5B1 LEU 26 HD23 0.02 0.05 -0.10 -0.04 0.89 0.82 1yl5B1 THR 27 H 0.02 0.95 0.32 -0.55 8.28 9.02 1yl5B1 THR 27 HA 0.01 0.18 0.91 -0.75 4.39 4.74 1yl5B1 THR 27 HB 0.02 0.02 -0.05 -0.04 4.32 4.26 1yl5B1 THR 27 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1yl5B1 LEU 28 H 0.01 0.20 0.11 -0.55 8.37 8.14 1yl5B1 LEU 28 HA 0.02 0.28 0.72 -0.75 4.35 4.61 1yl5B1 LEU 28 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 1yl5B1 LEU 28 HB3 0.01 -0.00 0.14 -0.04 1.64 1.74 1yl5B1 LEU 28 HG 0.01 -0.08 -0.20 -0.04 1.64 1.33 1yl5B1 LEU 28 HD13 0.01 0.03 0.03 -0.04 0.93 0.95 1yl5B1 LEU 28 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1yl5B1 SER 29 H 0.02 0.60 0.26 -0.55 8.46 8.79 1yl5B1 SER 29 HA 0.01 0.20 0.82 -0.75 4.49 4.77 1yl5B1 SER 29 HB2 0.02 0.28 -0.04 -0.04 3.95 4.17 1yl5B1 SER 29 HB3 0.02 0.01 -0.14 -0.04 3.93 3.77 1yl5B1 ALA 30 H 0.02 0.18 0.12 -0.55 8.40 8.17 1yl5B1 ALA 30 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1yl5B1 ALA 30 HB3 0.01 0.04 -0.16 -0.04 1.41 1.26 1yl5B1 GLU 31 H 0.00 0.27 0.08 -0.55 8.60 8.40 1yl5B1 GLU 31 HA 0.01 0.18 0.95 -0.75 4.29 4.67 1yl5B1 GLU 31 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1yl5B1 GLU 31 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1yl5B1 GLU 31 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1yl5B1 GLU 31 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 1yl5B1 LEU 32 H 0.00 0.85 0.32 -0.55 8.37 9.00 1yl5B1 LEU 32 HA -0.01 0.28 1.08 -0.75 4.35 4.94 1yl5B1 LEU 32 HB2 -0.02 -0.16 -0.01 -0.04 1.64 1.40 1yl5B1 LEU 32 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 1yl5B1 LEU 32 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 1yl5B1 LEU 32 HD13 -0.08 -0.00 -0.24 -0.04 0.93 0.57 1yl5B1 LEU 32 HD23 -0.02 -0.02 -0.41 -0.04 0.89 0.40 1yl5B1 ASP 33 H -0.01 0.41 0.19 -0.55 8.40 8.44 1yl5B1 ASP 33 HA 0.00 -0.13 0.47 -0.75 4.63 4.22 1yl5B1 ASP 33 HB2 0.00 0.00 -0.12 -0.04 2.71 2.55 1yl5B1 ASP 33 HB3 -0.00 0.23 0.01 -0.04 2.70 2.90 1yl5B1 ALA 34 H -0.00 0.06 0.13 -0.55 8.40 8.04 1yl5B1 ALA 34 HA -0.02 -0.04 0.40 -0.75 4.34 3.92 1yl5B1 ALA 34 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 1yl5B1 GLY 35 H -0.03 0.08 0.12 -0.55 8.43 8.05 1yl5B1 GLY 35 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1yl5B1 GLY 35 HA3 -0.03 0.14 0.40 -0.51 4.01 4.02 1yl5B1 ASP 36 H -0.03 0.42 -0.20 -0.55 8.40 8.04 1yl5B1 ASP 36 HA -0.04 0.14 0.53 -0.75 4.63 4.51 1yl5B1 ASP 36 HB2 -0.04 -0.11 0.17 -0.04 2.71 2.69 1yl5B1 ASP 36 HB3 -0.04 0.08 0.03 -0.04 2.70 2.72 1yl5B1 PRO 37 HA -0.12 0.04 0.51 -0.51 4.44 4.36 1yl5B1 PRO 37 HB2 -0.07 -0.12 0.04 -0.04 2.28 2.08 1yl5B1 PRO 37 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 1yl5B1 PRO 37 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 1yl5B1 PRO 37 HG3 -0.03 0.11 0.11 -0.04 2.03 2.17 1yl5B1 PRO 37 HD2 -0.04 0.07 0.28 -0.04 3.68 3.95 1yl5B1 PRO 37 HD3 -0.04 0.27 0.28 -0.04 3.65 4.12 1yl5B1 LEU 38 H -0.30 0.19 0.17 -0.55 8.37 7.88 1yl5B1 LEU 38 HA -0.33 0.08 0.36 -0.75 4.35 3.70 1yl5B1 LEU 38 HB2 -1.19 0.02 0.07 -0.04 1.64 0.50 1yl5B1 LEU 38 HB3 -1.86 0.08 0.02 -0.04 1.64 -0.16 1yl5B1 LEU 38 HG -0.31 -0.01 0.06 -0.04 1.64 1.33 1yl5B1 LEU 38 HD13 -0.26 0.01 -0.05 -0.04 0.93 0.58 1yl5B1 LEU 38 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.63 1yl5B1 SER 39 H -0.21 0.06 -0.40 -0.55 8.46 7.36 1yl5B1 SER 39 HA 0.19 0.10 0.36 -0.75 4.49 4.38 1yl5B1 SER 39 HB2 0.06 0.07 0.06 -0.04 3.95 4.11 1yl5B1 SER 39 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 1yl5B1 LEU 40 H -0.07 0.49 -0.40 -0.55 8.37 7.84 1yl5B1 LEU 40 HA -0.00 0.06 0.46 -0.75 4.35 4.12 1yl5B1 LEU 40 HB2 -0.04 0.05 -0.04 -0.04 1.64 1.57 1yl5B1 LEU 40 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.53 1yl5B1 LEU 40 HG -0.04 0.01 0.06 -0.04 1.64 1.63 1yl5B1 LEU 40 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1yl5B1 LEU 40 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1yl5B1 LEU 41 H -0.00 0.52 -0.39 -0.55 8.37 7.95 1yl5B1 LEU 41 HA 0.04 0.07 0.26 -0.75 4.35 3.97 1yl5B1 LEU 41 HB2 0.22 0.13 0.08 -0.04 1.64 2.03 1yl5B1 LEU 41 HB3 0.12 0.06 -0.13 -0.04 1.64 1.64 1yl5B1 LEU 41 HG -0.03 -0.07 -0.03 -0.04 1.64 1.47 1yl5B1 LEU 41 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 1yl5B1 LEU 41 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 1yl5B1 THR 42 H 0.17 0.10 -0.08 -0.55 8.28 7.92 1yl5B1 THR 42 HA 0.05 0.20 0.54 -0.75 4.39 4.42 1yl5B1 THR 42 HB 0.03 0.05 0.04 -0.04 4.32 4.40 1yl5B1 THR 42 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 1yl5B1 ASP 43 H 0.05 0.58 -0.11 -0.55 8.40 8.37 1yl5B1 ASP 43 HA 0.02 0.03 0.43 -0.75 4.63 4.36 1yl5B1 ASP 43 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 1yl5B1 ASP 43 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1yl5B1 GLY 44 H 0.03 0.27 -0.49 -0.55 8.43 7.69 1yl5B1 GLY 44 HA2 0.01 0.08 0.62 -0.51 4.01 4.22 1yl5B1 GLY 44 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 1yl5B1 ASN 45 H 0.02 0.33 -0.61 -0.55 8.53 7.73 1yl5B1 ASN 45 HA 0.01 0.06 0.30 -0.75 4.76 4.37 1yl5B1 ASN 45 HB2 0.01 0.09 -0.34 -0.04 2.88 2.60 1yl5B1 ASN 45 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 1yl5B1 ASN 45 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 1yl5B1 ASN 45 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.60 1yl5B1 THR 46 H 0.03 0.55 -0.12 -0.55 8.28 8.19 1yl5B1 THR 46 HA 0.02 0.07 0.57 -0.75 4.39 4.31 1yl5B1 THR 46 HB 0.05 -0.06 -0.08 -0.04 4.32 4.18 1yl5B1 THR 46 HG23 0.04 -0.05 -0.23 -0.04 1.22 0.94 1yl5B1 GLU 47 H 0.03 0.51 0.39 -0.55 8.60 8.99 1yl5B1 GLU 47 HA -0.02 0.20 0.83 -0.75 4.29 4.55 1yl5B1 GLU 47 HB2 0.05 0.00 0.25 -0.04 2.09 2.35 1yl5B1 GLU 47 HB3 0.07 -0.03 0.08 -0.04 1.99 2.07 1yl5B1 GLU 47 HG2 0.02 0.03 0.00 -0.04 2.34 2.34 1yl5B1 GLU 47 HG3 0.02 0.18 0.04 -0.04 2.34 2.53 1yl5B1 VAL 48 H 0.05 0.36 0.38 -0.55 8.24 8.48 1yl5B1 VAL 48 HA 0.10 0.34 0.95 -0.75 4.13 4.77 1yl5B1 VAL 48 HB 0.07 -0.12 -0.07 -0.04 2.12 1.96 1yl5B1 VAL 48 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 1yl5B1 VAL 48 HG23 0.13 0.05 -0.09 -0.04 0.95 1.00 1yl5B1 VAL 49 H 0.08 0.63 0.31 -0.55 8.24 8.71 1yl5B1 VAL 49 HA 0.05 0.25 1.02 -0.75 4.13 4.70 1yl5B1 VAL 49 HB 0.07 0.17 -0.02 -0.04 2.12 2.29 1yl5B1 VAL 49 HG13 0.06 -0.06 -0.32 -0.04 0.97 0.62 1yl5B1 VAL 49 HG23 0.06 -0.02 -0.27 -0.04 0.95 0.68 1yl5B1 ILE 50 H 0.06 0.67 0.41 -0.55 8.25 8.84 1yl5B1 ILE 50 HA 0.06 0.24 0.93 -0.75 4.18 4.66 1yl5B1 ILE 50 HB 0.08 -0.05 0.20 -0.04 1.89 2.08 1yl5B1 ILE 50 HG12 0.05 0.04 -0.01 -0.04 1.49 1.53 1yl5B1 ILE 50 HG13 0.05 0.05 -0.11 -0.04 1.21 1.17 1yl5B1 ILE 50 HG23 0.21 -0.04 -0.11 -0.04 0.93 0.95 1yl5B1 ILE 50 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1yl5B1 ASP 51 H 0.02 0.89 0.26 -0.55 8.40 9.02 1yl5B1 ASP 51 HA 0.08 0.08 0.91 -0.75 4.63 4.95 1yl5B1 ASP 51 HB2 0.06 0.10 -0.16 -0.04 2.71 2.67 1yl5B1 ASP 51 HB3 0.03 0.06 0.10 -0.04 2.70 2.86 1yl5B1 PHE 52 H 0.20 0.34 0.04 -0.55 8.34 8.37 1yl5B1 PHE 52 HA 0.01 0.06 0.82 -0.75 4.62 4.76 1yl5B1 PHE 52 HB2 -0.03 0.05 -0.00 -0.04 3.15 3.12 1yl5B1 PHE 52 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.09 1yl5B1 PHE 52 HD2 -0.10 0.01 -0.17 -0.04 7.28 6.98 1yl5B1 PHE 52 HE2 -0.29 0.06 -0.08 -0.04 7.38 7.03 1yl5B1 PHE 52 HZ -0.56 0.00 -0.08 -0.04 7.32 6.64 1yl5B1 THR 53 H 0.07 0.05 -0.18 -0.55 8.28 7.67 1yl5B1 THR 53 HA 0.09 0.04 0.22 -0.75 4.39 3.98 1yl5B1 THR 53 HB 0.06 -0.11 0.13 -0.04 4.32 4.36 1yl5B1 THR 53 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 1yl5B1 HIS 54 H 0.14 0.05 0.15 -0.55 8.41 8.20 1yl5B1 HIS 54 HA -0.01 0.26 0.64 -0.75 4.63 4.77 1yl5B1 HIS 54 HB2 -0.00 0.05 0.15 -0.04 3.26 3.42 1yl5B1 HIS 54 HB3 -0.01 -0.08 0.12 -0.04 3.20 3.18 1yl5B1 HIS 54 HD2 -0.01 0.03 0.07 -0.04 6.97 7.01 1yl5B1 HIS 54 HE1 -0.03 0.08 0.03 -0.04 7.75 7.79 1yl5B1 PRO 55 HA -0.27 0.18 0.39 -0.51 4.44 4.23 1yl5B1 PRO 55 HB2 -0.26 0.01 0.03 -0.04 2.28 2.02 1yl5B1 PRO 55 HB3 -0.28 0.11 0.07 -0.04 2.02 1.89 1yl5B1 PRO 55 HG2 -0.43 0.05 0.05 -0.04 2.03 1.66 1yl5B1 PRO 55 HG3 -0.30 0.07 -0.09 -0.04 2.03 1.67 1yl5B1 PRO 55 HD2 -1.78 0.07 0.24 -0.04 3.68 2.17 1yl5B1 PRO 55 HD3 -0.39 0.19 0.25 -0.04 3.65 3.65 1yl5B1 ASP 56 H 0.49 0.08 -0.29 -0.55 8.40 8.13 1yl5B1 ASP 56 HA 0.04 0.16 0.46 -0.75 4.63 4.53 1yl5B1 ASP 56 HB2 0.15 -0.04 0.01 -0.04 2.71 2.78 1yl5B1 ASP 56 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 1yl5B1 VAL 57 H 0.09 0.44 -0.25 -0.55 8.24 7.97 1yl5B1 VAL 57 HA 0.03 0.26 1.00 -0.75 4.13 4.67 1yl5B1 VAL 57 HB 0.01 0.07 0.08 -0.04 2.12 2.24 1yl5B1 VAL 57 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.94 1yl5B1 VAL 57 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 1yl5B1 VAL 58 H -0.00 0.36 -0.10 -0.55 8.24 7.95 1yl5B1 VAL 58 HA 0.06 -0.00 0.13 -0.75 4.13 3.56 1yl5B1 VAL 58 HB 0.01 -0.04 -0.20 -0.04 2.12 1.85 1yl5B1 VAL 58 HG13 -0.21 0.06 -0.09 -0.04 0.97 0.69 1yl5B1 VAL 58 HG23 0.20 0.01 -0.12 -0.04 0.95 1.00 1yl5B1 MET 59 H 0.04 0.20 -0.31 -0.55 8.47 7.85 1yl5B1 MET 59 HA 0.29 0.13 0.37 -0.75 4.52 4.55 1yl5B1 MET 59 HB2 0.12 0.02 0.02 -0.04 2.15 2.26 1yl5B1 MET 59 HB3 0.33 0.05 -0.04 -0.04 2.03 2.34 1yl5B1 MET 59 HG2 -0.06 0.04 -0.01 -0.04 2.63 2.57 1yl5B1 MET 59 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 1yl5B1 MET 59 HE3 -0.05 0.03 -0.00 -0.04 2.10 2.04 1yl5B1 GLY 60 H 0.08 0.15 -0.25 -0.55 8.43 7.86 1yl5B1 GLY 60 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 1yl5B1 GLY 60 HA3 0.02 0.06 0.24 -0.51 4.01 3.83 1yl5B1 ASN 61 H 0.05 0.38 -0.20 -0.55 8.53 8.22 1yl5B1 ASN 61 HA 0.02 0.01 0.40 -0.75 4.76 4.44 1yl5B1 ASN 61 HB2 0.08 0.14 0.09 -0.04 2.88 3.15 1yl5B1 ASN 61 HB3 0.06 0.01 -0.07 -0.04 2.79 2.75 1yl5B1 ASN 61 HD21 0.03 -0.15 -0.14 -0.04 7.03 6.73 1yl5B1 ASN 61 HD22 0.05 -0.03 -0.12 -0.04 7.74 7.60 1yl5B1 LEU 62 H 0.14 0.48 -0.29 -0.55 8.37 8.15 1yl5B1 LEU 62 HA 0.12 0.03 0.21 -0.75 4.35 3.96 1yl5B1 LEU 62 HB2 0.40 0.07 0.14 -0.04 1.64 2.22 1yl5B1 LEU 62 HB3 0.41 0.03 -0.09 -0.04 1.64 1.95 1yl5B1 LEU 62 HG 0.21 -0.02 -0.02 -0.04 1.64 1.76 1yl5B1 LEU 62 HD13 0.31 -0.02 -0.12 -0.04 0.93 1.07 1yl5B1 LEU 62 HD23 0.14 0.01 -0.08 -0.04 0.89 0.91 1yl5B1 GLU 63 H -0.23 0.59 -0.04 -0.55 8.60 8.36 1yl5B1 GLU 63 HA -1.39 0.05 0.45 -0.75 4.29 2.65 1yl5B1 GLU 63 HB2 -1.24 0.03 0.11 -0.04 2.09 0.95 1yl5B1 GLU 63 HB3 -0.44 0.05 0.08 -0.04 1.99 1.64 1yl5B1 GLU 63 HG2 -0.68 0.02 -0.14 -0.04 2.34 1.49 1yl5B1 GLU 63 HG3 -2.13 0.01 0.05 -0.04 2.34 0.23 1yl5B1 PHE 64 H -0.01 0.46 -0.28 -0.55 8.34 7.96 1yl5B1 PHE 64 HA -0.17 0.03 0.38 -0.75 4.62 4.10 1yl5B1 PHE 64 HB2 -0.11 -0.06 0.07 -0.04 3.15 3.01 1yl5B1 PHE 64 HB3 -0.09 0.13 0.15 -0.04 3.06 3.21 1yl5B1 PHE 64 HD2 -0.06 0.04 -0.19 -0.04 7.28 7.03 1yl5B1 PHE 64 HE2 -0.04 0.01 -0.13 -0.04 7.38 7.18 1yl5B1 PHE 64 HZ -0.03 -0.06 -0.22 -0.04 7.32 6.96 1yl5B1 LEU 65 H 0.11 0.58 -0.06 -0.55 8.37 8.45 1yl5B1 LEU 65 HA 0.04 -0.01 0.26 -0.75 4.35 3.88 1yl5B1 LEU 65 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 1yl5B1 LEU 65 HB3 0.05 0.28 -0.11 -0.04 1.64 1.82 1yl5B1 LEU 65 HG 0.17 0.15 -0.06 -0.04 1.64 1.86 1yl5B1 LEU 65 HD13 0.09 -0.04 -0.22 -0.04 0.93 0.72 1yl5B1 LEU 65 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.84 1yl5B1 ILE 66 H -0.07 0.67 -0.20 -0.55 8.25 8.09 1yl5B1 ILE 66 HA -0.02 0.08 0.32 -0.75 4.18 3.80 1yl5B1 ILE 66 HB -0.03 0.02 0.07 -0.04 1.89 1.92 1yl5B1 ILE 66 HG12 0.11 0.02 -0.16 -0.04 1.49 1.42 1yl5B1 ILE 66 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.19 1yl5B1 ILE 66 HG23 0.10 -0.01 -0.30 -0.04 0.93 0.68 1yl5B1 ILE 66 HD13 0.37 -0.03 -0.16 -0.04 0.88 1.02 1yl5B1 ASP 67 H -0.24 0.54 -0.08 -0.55 8.40 8.07 1yl5B1 ASP 67 HA -0.15 0.02 0.29 -0.75 4.63 4.04 1yl5B1 ASP 67 HB2 -0.28 0.04 0.15 -0.04 2.71 2.58 1yl5B1 ASP 67 HB3 -0.35 0.03 0.09 -0.04 2.70 2.43 1yl5B1 ASN 68 H -0.31 0.26 -0.81 -0.55 8.53 7.12 1yl5B1 ASN 68 HA -0.23 0.15 0.82 -0.75 4.76 4.75 1yl5B1 ASN 68 HB2 -0.54 0.07 0.02 -0.04 2.88 2.39 1yl5B1 ASN 68 HB3 -0.27 -0.03 0.09 -0.04 2.79 2.54 1yl5B1 ASN 68 HD21 -0.98 -0.15 -0.09 -0.04 7.03 5.77 1yl5B1 ASN 68 HD22 -1.54 0.54 0.01 -0.04 7.74 6.71 1yl5B1 GLY 69 H -0.13 0.56 -0.18 -0.55 8.43 8.13 1yl5B1 GLY 69 HA2 -0.10 -0.02 0.27 -0.51 4.01 3.65 1yl5B1 GLY 69 HA3 -0.11 0.01 0.38 -0.51 4.01 3.77 1yl5B1 ILE 70 H -0.13 0.62 -0.11 -0.55 8.25 8.08 1yl5B1 ILE 70 HA -0.22 0.31 0.99 -0.75 4.18 4.51 1yl5B1 ILE 70 HB -0.01 -0.19 -0.02 -0.04 1.89 1.63 1yl5B1 ILE 70 HG12 -0.07 0.25 -0.21 -0.04 1.49 1.42 1yl5B1 ILE 70 HG13 -0.12 -0.01 -0.36 -0.04 1.21 0.68 1yl5B1 ILE 70 HG23 0.01 0.00 -0.48 -0.04 0.93 0.43 1yl5B1 ILE 70 HD13 0.06 -0.07 -0.21 -0.04 0.88 0.62 1yl5B1 HIS 71 H -0.46 0.46 0.28 -0.55 8.41 8.14 1yl5B1 HIS 71 HA 0.03 0.18 0.58 -0.75 4.63 4.66 1yl5B1 HIS 71 HB2 0.03 -0.10 0.17 -0.04 3.26 3.32 1yl5B1 HIS 71 HB3 0.03 0.01 0.06 -0.04 3.20 3.26 1yl5B1 HIS 71 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 1yl5B1 HIS 71 HE1 0.01 0.39 0.19 -0.04 7.75 8.30 1yl5B1 ALA 72 H 0.13 0.56 0.40 -0.55 8.40 8.94 1yl5B1 ALA 72 HA 0.08 0.14 1.03 -0.75 4.34 4.84 1yl5B1 ALA 72 HB3 0.08 -0.01 -0.05 -0.04 1.41 1.38 1yl5B1 VAL 73 H 0.06 0.75 0.35 -0.55 8.24 8.85 1yl5B1 VAL 73 HA 0.10 0.19 0.95 -0.75 4.13 4.62 1yl5B1 VAL 73 HB 0.04 -0.05 0.29 -0.04 2.12 2.36 1yl5B1 VAL 73 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.81 1yl5B1 VAL 73 HG23 0.08 0.03 -0.21 -0.04 0.95 0.81 1yl5B1 VAL 74 H 0.09 0.84 0.31 -0.55 8.24 8.93 1yl5B1 VAL 74 HA -0.10 0.15 0.94 -0.75 4.13 4.37 1yl5B1 VAL 74 HB -0.04 0.07 0.24 -0.04 2.12 2.35 1yl5B1 VAL 74 HG13 0.14 -0.00 -0.07 -0.04 0.97 0.99 1yl5B1 VAL 74 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 1yl5B1 GLY 75 H -0.70 0.46 0.39 -0.55 8.43 8.03 1yl5B1 GLY 75 HA2 -0.02 0.28 0.85 -0.51 4.01 4.61 1yl5B1 GLY 75 HA3 -1.96 -0.08 0.32 -0.51 4.01 1.78 1yl5B1 THR 76 H -0.26 0.14 0.19 -0.55 8.28 7.81 1yl5B1 THR 76 HA -0.04 0.04 0.42 -0.75 4.39 4.06 1yl5B1 THR 76 HB -0.01 0.49 -0.23 -0.04 4.32 4.53 1yl5B1 THR 76 HG23 0.01 -0.03 -0.20 -0.04 1.22 0.96 1yl5B1 THR 77 H -0.06 0.03 0.14 -0.55 8.28 7.84 1yl5B1 THR 77 HA 0.09 0.22 0.58 -0.75 4.39 4.53 1yl5B1 THR 77 HB 0.00 -0.11 0.19 -0.04 4.32 4.36 1yl5B1 THR 77 HG23 0.04 0.04 -0.00 -0.04 1.22 1.25 1yl5B1 GLY 78 H -0.06 0.14 0.12 -0.55 8.43 8.10 1yl5B1 GLY 78 HA2 -0.14 0.03 0.27 -0.51 4.01 3.66 1yl5B1 GLY 78 HA3 -0.28 0.09 0.41 -0.51 4.01 3.71 1yl5B1 PHE 79 H -0.01 0.08 -0.14 -0.55 8.34 7.72 1yl5B1 PHE 79 HA -0.33 0.07 0.60 -0.75 4.62 4.21 1yl5B1 PHE 79 HB2 -0.41 -0.02 0.04 -0.04 3.15 2.72 1yl5B1 PHE 79 HB3 -1.67 0.07 -0.06 -0.04 3.06 1.36 1yl5B1 PHE 79 HD2 -0.32 -0.04 -0.22 -0.04 7.28 6.65 1yl5B1 PHE 79 HE2 -0.08 0.07 -0.20 -0.04 7.38 7.13 1yl5B1 PHE 79 HZ -0.02 -0.04 -0.19 -0.04 7.32 7.03 1yl5B1 THR 80 H -0.17 0.25 0.23 -0.55 8.28 8.04 1yl5B1 THR 80 HA -0.00 0.16 0.51 -0.75 4.39 4.31 1yl5B1 THR 80 HB -0.02 -0.03 0.17 -0.04 4.32 4.39 1yl5B1 THR 80 HG23 -0.07 0.08 0.05 -0.04 1.22 1.25 1yl5B1 ALA 81 H 0.06 0.19 0.16 -0.55 8.40 8.27 1yl5B1 ALA 81 HA 0.28 0.16 0.48 -0.75 4.34 4.51 1yl5B1 ALA 81 HB3 0.07 0.04 0.12 -0.04 1.41 1.59 1yl5B1 GLU 82 H 0.01 0.09 -0.07 -0.55 8.60 8.08 1yl5B1 GLU 82 HA -0.01 0.14 0.39 -0.75 4.29 4.05 1yl5B1 GLU 82 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1yl5B1 GLU 82 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 1yl5B1 GLU 82 HG2 -0.06 -0.01 -0.12 -0.04 2.34 2.10 1yl5B1 GLU 82 HG3 -0.04 0.05 0.01 -0.04 2.34 2.33 1yl5B1 ARG 83 H -0.06 0.02 -0.33 -0.55 8.46 7.54 1yl5B1 ARG 83 HA -0.09 0.08 0.45 -0.75 4.34 4.02 1yl5B1 ARG 83 HB2 -0.11 0.00 0.10 -0.04 1.90 1.85 1yl5B1 ARG 83 HB3 0.04 0.05 -0.04 -0.04 1.80 1.80 1yl5B1 ARG 83 HG2 -0.09 0.03 0.01 -0.04 1.67 1.58 1yl5B1 ARG 83 HG3 -0.11 -0.09 0.06 -0.04 1.67 1.49 1yl5B1 ARG 83 HD2 -0.31 0.14 0.16 -0.04 3.22 3.17 1yl5B1 ARG 83 HD3 -0.41 0.01 -0.03 -0.04 3.22 2.74 1yl5B1 PHE 84 H -0.04 0.58 -0.20 -0.55 8.34 8.14 1yl5B1 PHE 84 HA -0.04 0.02 0.45 -0.75 4.62 4.30 1yl5B1 PHE 84 HB2 -0.01 0.10 0.15 -0.04 3.15 3.35 1yl5B1 PHE 84 HB3 -0.04 0.01 -0.05 -0.04 3.06 2.94 1yl5B1 PHE 84 HD2 -0.07 -0.04 -0.10 -0.04 7.28 7.03 1yl5B1 PHE 84 HE2 -0.15 0.02 -0.06 -0.04 7.38 7.14 1yl5B1 PHE 84 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.12 1yl5B1 GLN 85 H 0.06 0.45 -0.25 -0.55 8.47 8.19 1yl5B1 GLN 85 HA -0.00 0.05 0.30 -0.75 4.36 3.96 1yl5B1 GLN 85 HB2 -0.04 0.07 0.15 -0.04 2.15 2.28 1yl5B1 GLN 85 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1yl5B1 GLN 85 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.34 1yl5B1 GLN 85 HG3 0.06 0.66 0.11 -0.04 2.39 3.18 1yl5B1 GLN 85 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1yl5B1 GLN 85 HE22 0.02 0.02 -0.08 -0.04 7.69 7.61 1yl5B1 GLN 86 H -0.15 0.45 -0.19 -0.55 8.47 8.03 1yl5B1 GLN 86 HA -0.44 0.02 0.44 -0.75 4.36 3.63 1yl5B1 GLN 86 HB2 -0.32 -0.01 0.09 -0.04 2.15 1.86 1yl5B1 GLN 86 HB3 -0.37 0.07 0.17 -0.04 2.02 1.86 1yl5B1 GLN 86 HG2 -0.68 -0.06 -0.04 -0.04 2.40 1.58 1yl5B1 GLN 86 HG3 -2.13 0.03 -0.23 -0.04 2.39 0.02 1yl5B1 GLN 86 HE21 -0.49 0.03 0.01 -0.04 6.97 6.48 1yl5B1 GLN 86 HE22 -1.72 -0.07 0.14 -0.04 7.69 5.99 1yl5B1 VAL 87 H -0.18 0.46 -0.20 -0.55 8.24 7.77 1yl5B1 VAL 87 HA -0.00 0.00 0.39 -0.75 4.13 3.76 1yl5B1 VAL 87 HB 0.05 0.12 0.13 -0.04 2.12 2.38 1yl5B1 VAL 87 HG13 0.10 0.00 -0.21 -0.04 0.97 0.82 1yl5B1 VAL 87 HG23 0.10 0.02 -0.03 -0.04 0.95 1.01 1yl5B1 GLU 88 H -0.02 0.55 -0.11 -0.55 8.60 8.47 1yl5B1 GLU 88 HA 0.02 0.02 0.46 -0.75 4.29 4.04 1yl5B1 GLU 88 HB2 -0.03 0.16 0.15 -0.04 2.09 2.32 1yl5B1 GLU 88 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1yl5B1 GLU 88 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 1yl5B1 GLU 88 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1yl5B1 SER 89 H -0.14 0.47 -0.16 -0.55 8.46 8.08 1yl5B1 SER 89 HA -0.01 0.03 0.45 -0.75 4.49 4.20 1yl5B1 SER 89 HB2 -0.29 0.06 0.15 -0.04 3.95 3.83 1yl5B1 SER 89 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 1yl5B1 TRP 90 H -0.18 0.54 -0.04 -0.55 7.97 7.75 1yl5B1 TRP 90 HA 0.01 -0.01 0.40 -0.75 4.62 4.26 1yl5B1 TRP 90 HB2 0.03 0.13 0.09 -0.04 3.23 3.44 1yl5B1 TRP 90 HB3 0.01 -0.02 -0.00 -0.04 3.23 3.18 1yl5B1 TRP 90 HD1 0.02 0.00 -0.02 -0.04 7.22 7.18 1yl5B1 TRP 90 HE1 0.02 -0.04 -0.02 -0.04 10.20 10.12 1yl5B1 TRP 90 HE3 0.05 0.06 -0.17 -0.04 7.59 7.49 1yl5B1 TRP 90 HZ2 0.03 -0.04 -0.04 -0.04 7.44 7.35 1yl5B1 TRP 90 HZ3 0.07 -0.04 -0.02 -0.04 7.13 7.10 1yl5B1 TRP 90 HH2 0.04 -0.10 -0.09 -0.04 7.19 6.99 1yl5B1 LEU 91 H 0.15 0.36 -0.54 -0.55 8.37 7.79 1yl5B1 LEU 91 HA 0.12 0.06 0.26 -0.75 4.35 4.04 1yl5B1 LEU 91 HB2 0.07 0.09 0.11 -0.04 1.64 1.87 1yl5B1 LEU 91 HB3 0.07 0.00 -0.05 -0.04 1.64 1.62 1yl5B1 LEU 91 HG 0.16 0.02 -0.09 -0.04 1.64 1.69 1yl5B1 LEU 91 HD13 0.07 -0.07 -0.28 -0.04 0.93 0.61 1yl5B1 LEU 91 HD23 0.09 0.04 -0.17 -0.04 0.89 0.81 1yl5B1 VAL 92 H 0.07 0.39 -0.17 -0.55 8.24 7.98 1yl5B1 VAL 92 HA 0.04 0.01 0.35 -0.75 4.13 3.77 1yl5B1 VAL 92 HB 0.05 0.17 0.16 -0.04 2.12 2.46 1yl5B1 VAL 92 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 1yl5B1 VAL 92 HG23 0.02 0.05 0.07 -0.04 0.95 1.04 1yl5B1 ALA 93 H 0.09 0.30 -0.37 -0.55 8.40 7.87 1yl5B1 ALA 93 HA 0.04 0.00 0.41 -0.75 4.34 4.03 1yl5B1 ALA 93 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 1yl5B1 LYS 94 H 0.06 0.39 -0.57 -0.55 8.42 7.74 1yl5B1 LYS 94 HA 0.01 0.11 0.85 -0.75 4.32 4.55 1yl5B1 LYS 94 HB2 0.04 -0.01 0.10 -0.04 1.87 1.96 1yl5B1 LYS 94 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1yl5B1 LYS 94 HG2 0.00 -0.09 -0.55 -0.04 1.46 0.78 1yl5B1 LYS 94 HG3 -0.03 0.03 -0.25 -0.04 1.46 1.16 1yl5B1 LYS 94 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1yl5B1 LYS 94 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1yl5B1 LYS 94 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1yl5B1 LYS 94 HE3 -0.07 0.10 0.05 -0.04 2.99 3.03 1yl5B1 PRO 95 HA 0.04 0.13 0.20 -0.51 4.44 4.30 1yl5B1 PRO 95 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1yl5B1 PRO 95 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1yl5B1 PRO 95 HG2 0.02 -0.04 0.04 -0.04 2.03 2.00 1yl5B1 PRO 95 HG3 0.02 0.18 0.06 -0.04 2.03 2.25 1yl5B1 PRO 95 HD2 0.02 0.01 0.09 -0.04 3.68 3.75 1yl5B1 PRO 95 HD3 0.02 0.28 -0.33 -0.04 3.65 3.57 1yl5B1 ASN 96 H 0.03 0.08 -0.26 -0.55 8.53 7.83 1yl5B1 ASN 96 HA 0.05 0.21 0.92 -0.75 4.76 5.18 1yl5B1 ASN 96 HB2 0.04 0.00 0.02 -0.04 2.88 2.90 1yl5B1 ASN 96 HB3 0.07 0.02 0.14 -0.04 2.79 2.98 1yl5B1 ASN 96 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1yl5B1 ASN 96 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1yl5B1 THR 97 H 0.06 0.40 -0.11 -0.55 8.28 8.09 1yl5B1 THR 97 HA 0.21 0.12 0.61 -0.75 4.39 4.57 1yl5B1 THR 97 HB 0.06 0.09 0.06 -0.04 4.32 4.49 1yl5B1 THR 97 HG23 0.01 -0.02 -0.33 -0.04 1.22 0.84 1yl5B1 SER 98 H 0.57 0.14 0.11 -0.55 8.46 8.73 1yl5B1 SER 98 HA 0.07 0.31 0.93 -0.75 4.49 5.05 1yl5B1 SER 98 HB2 -0.11 -0.22 -0.05 -0.04 3.95 3.53 1yl5B1 SER 98 HB3 -0.03 0.14 -0.09 -0.04 3.93 3.92 1yl5B1 VAL 99 H 0.05 0.87 0.28 -0.55 8.24 8.89 1yl5B1 VAL 99 HA 0.07 0.12 0.97 -0.75 4.13 4.55 1yl5B1 VAL 99 HB 0.06 -0.04 0.00 -0.04 2.12 2.10 1yl5B1 VAL 99 HG13 0.03 -0.04 -0.19 -0.04 0.97 0.72 1yl5B1 VAL 99 HG23 0.10 -0.00 -0.25 -0.04 0.95 0.76 1yl5B1 LEU 100 H 0.05 0.80 0.38 -0.55 8.37 9.05 1yl5B1 LEU 100 HA -0.00 0.28 1.04 -0.75 4.35 4.91 1yl5B1 LEU 100 HB2 0.04 0.12 -0.02 -0.04 1.64 1.74 1yl5B1 LEU 100 HB3 0.09 -0.07 0.19 -0.04 1.64 1.81 1yl5B1 LEU 100 HG 0.04 -0.05 -0.45 -0.04 1.64 1.14 1yl5B1 LEU 100 HD13 -0.04 0.03 -0.28 -0.04 0.93 0.59 1yl5B1 LEU 100 HD23 0.19 -0.05 -0.14 -0.04 0.89 0.85 1yl5B1 ILE 101 H -0.04 0.81 0.31 -0.55 8.25 8.78 1yl5B1 ILE 101 HA -0.04 0.27 1.01 -0.75 4.18 4.67 1yl5B1 ILE 101 HB -0.03 0.02 0.14 -0.04 1.89 1.98 1yl5B1 ILE 101 HG12 -0.44 -0.03 -0.07 -0.04 1.49 0.91 1yl5B1 ILE 101 HG13 -0.15 0.01 -0.38 -0.04 1.21 0.65 1yl5B1 ILE 101 HG23 -0.42 -0.02 -0.17 -0.04 0.93 0.29 1yl5B1 ILE 101 HD13 -0.66 -0.01 -0.12 -0.04 0.88 0.06 1yl5B1 ALA 102 H 0.01 0.70 0.25 -0.55 8.40 8.82 1yl5B1 ALA 102 HA -0.14 0.09 1.05 -0.75 4.34 4.59 1yl5B1 ALA 102 HB3 -0.67 0.01 -0.18 -0.04 1.41 0.53 1yl5B1 PRO 103 HA 0.03 0.23 0.61 -0.51 4.44 4.80 1yl5B1 PRO 103 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 1yl5B1 PRO 103 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1yl5B1 PRO 103 HG2 -0.03 0.03 -0.01 -0.04 2.03 1.97 1yl5B1 PRO 103 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 1yl5B1 PRO 103 HD2 -0.14 0.03 0.23 -0.04 3.68 3.76 1yl5B1 PRO 103 HD3 -0.07 0.19 0.25 -0.04 3.65 3.98 1yl5B1 ASN 104 H -0.27 0.18 -0.30 -0.55 8.53 7.60 1yl5B1 ASN 104 HA 0.06 0.07 0.74 -0.75 4.76 4.88 1yl5B1 ASN 104 HB2 -0.02 0.07 -0.33 -0.04 2.88 2.55 1yl5B1 ASN 104 HB3 -0.07 0.02 -0.03 -0.04 2.79 2.67 1yl5B1 ASN 104 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.96 1yl5B1 ASN 104 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 1yl5B1 PHE 105 H 0.28 0.12 0.09 -0.55 8.34 8.28 1yl5B1 PHE 105 HA 0.08 0.28 0.83 -0.75 4.62 5.05 1yl5B1 PHE 105 HB2 0.25 -0.04 0.03 -0.04 3.15 3.35 1yl5B1 PHE 105 HB3 0.22 0.03 0.09 -0.04 3.06 3.36 1yl5B1 PHE 105 HD2 0.14 -0.02 -0.27 -0.04 7.28 7.09 1yl5B1 PHE 105 HE2 -0.05 0.12 -0.08 -0.04 7.38 7.33 1yl5B1 PHE 105 HZ -0.05 0.10 -0.28 -0.04 7.32 7.06 1yl5B1 ALA 106 H 0.18 0.04 -0.02 -0.55 8.40 8.05 1yl5B1 ALA 106 HA 0.16 0.21 0.66 -0.75 4.34 4.61 1yl5B1 ALA 106 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 1yl5B1 ILE 107 H 0.07 0.28 0.20 -0.55 8.25 8.25 1yl5B1 ILE 107 HA -0.03 0.11 0.21 -0.75 4.18 3.71 1yl5B1 ILE 107 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 1yl5B1 ILE 107 HG12 0.02 0.08 -0.02 -0.04 1.49 1.53 1yl5B1 ILE 107 HG13 0.07 -0.04 0.07 -0.04 1.21 1.28 1yl5B1 ILE 107 HG23 -0.02 0.04 -0.14 -0.04 0.93 0.76 1yl5B1 ILE 107 HD13 0.04 0.04 -0.12 -0.04 0.88 0.80 1yl5B1 GLY 108 H -0.00 0.11 -0.14 -0.55 8.43 7.85 1yl5B1 GLY 108 HA2 -0.07 0.14 0.35 -0.51 4.01 3.92 1yl5B1 GLY 108 HA3 -0.03 0.08 0.27 -0.51 4.01 3.81 1yl5B1 ALA 109 H -0.42 0.09 -0.35 -0.55 8.40 7.17 1yl5B1 ALA 109 HA -0.57 0.08 0.39 -0.75 4.34 3.49 1yl5B1 ALA 109 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1yl5B1 VAL 110 H -0.16 0.45 -0.21 -0.55 8.24 7.77 1yl5B1 VAL 110 HA -0.12 0.04 0.53 -0.75 4.13 3.83 1yl5B1 VAL 110 HB -0.11 0.08 0.00 -0.04 2.12 2.05 1yl5B1 VAL 110 HG13 -0.13 0.00 -0.15 -0.04 0.97 0.66 1yl5B1 VAL 110 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.63 1yl5B1 LEU 111 H -0.21 0.80 0.02 -0.55 8.37 8.43 1yl5B1 LEU 111 HA -0.48 0.05 0.41 -0.75 4.35 3.58 1yl5B1 LEU 111 HB2 -0.23 0.01 0.14 -0.04 1.64 1.52 1yl5B1 LEU 111 HB3 -0.66 0.01 -0.05 -0.04 1.64 0.90 1yl5B1 LEU 111 HG -0.15 0.05 0.01 -0.04 1.64 1.51 1yl5B1 LEU 111 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1yl5B1 LEU 111 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.66 1yl5B1 SER 112 H -0.26 0.59 -0.17 -0.55 8.46 8.07 1yl5B1 SER 112 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1yl5B1 SER 112 HB2 0.06 -0.03 -0.02 -0.04 3.95 3.91 1yl5B1 SER 112 HB3 -0.14 0.17 0.18 -0.04 3.93 4.10 1yl5B1 MET 113 H -0.11 0.42 -0.30 -0.55 8.47 7.93 1yl5B1 MET 113 HA 0.02 0.02 0.43 -0.75 4.52 4.24 1yl5B1 MET 113 HB2 -0.06 0.10 0.15 -0.04 2.15 2.31 1yl5B1 MET 113 HB3 -0.01 -0.00 -0.04 -0.04 2.03 1.94 1yl5B1 MET 113 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 1yl5B1 MET 113 HG3 -0.03 0.08 0.04 -0.04 2.56 2.61 1yl5B1 MET 113 HE3 -0.04 0.04 -0.14 -0.04 2.10 1.91 1yl5B1 HIS 114 H -0.07 0.49 -0.14 -0.55 8.41 8.14 1yl5B1 HIS 114 HA -0.03 0.04 0.48 -0.75 4.63 4.36 1yl5B1 HIS 114 HB2 -0.14 -0.05 0.08 -0.04 3.26 3.12 1yl5B1 HIS 114 HB3 -0.35 0.13 0.18 -0.04 3.20 3.11 1yl5B1 HIS 114 HD2 0.23 -0.01 -0.16 -0.04 6.97 6.98 1yl5B1 HIS 114 HE1 0.03 0.05 -0.05 -0.04 7.75 7.73 1yl5B1 PHE 115 H -0.20 0.65 -0.08 -0.55 8.34 8.15 1yl5B1 PHE 115 HA -0.04 0.03 0.37 -0.75 4.62 4.23 1yl5B1 PHE 115 HB2 0.08 0.08 0.10 -0.04 3.15 3.37 1yl5B1 PHE 115 HB3 0.07 -0.03 -0.04 -0.04 3.06 3.02 1yl5B1 PHE 115 HD2 0.10 -0.03 -0.11 -0.04 7.28 7.20 1yl5B1 PHE 115 HE2 0.10 -0.03 -0.08 -0.04 7.38 7.34 1yl5B1 PHE 115 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1yl5B1 ALA 116 H 0.18 0.57 -0.15 -0.55 8.40 8.45 1yl5B1 ALA 116 HA 0.50 0.00 0.31 -0.75 4.34 4.40 1yl5B1 ALA 116 HB3 0.19 0.02 0.07 -0.04 1.41 1.66 1yl5B1 LYS 117 H 0.06 0.48 -0.24 -0.55 8.42 8.16 1yl5B1 LYS 117 HA 0.04 0.04 0.34 -0.75 4.32 3.99 1yl5B1 LYS 117 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1yl5B1 LYS 117 HB3 -0.07 0.18 0.21 -0.04 1.79 2.08 1yl5B1 LYS 117 HG2 -0.04 0.02 -0.12 -0.04 1.46 1.28 1yl5B1 LYS 117 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1yl5B1 LYS 117 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1yl5B1 LYS 117 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 1yl5B1 LYS 117 HE2 -0.02 0.10 0.10 -0.04 2.99 3.13 1yl5B1 LYS 117 HE3 0.09 0.00 -0.00 -0.04 2.99 3.04 1yl5B1 GLN 118 H -0.05 0.43 -0.20 -0.55 8.47 8.10 1yl5B1 GLN 118 HA -0.01 0.06 0.38 -0.75 4.36 4.04 1yl5B1 GLN 118 HB2 -0.02 0.03 0.10 -0.04 2.15 2.23 1yl5B1 GLN 118 HB3 0.03 -0.05 0.00 -0.04 2.02 1.96 1yl5B1 GLN 118 HG2 -0.09 -0.00 -0.01 -0.04 2.40 2.26 1yl5B1 GLN 118 HG3 -0.53 0.08 -0.01 -0.04 2.39 1.88 1yl5B1 GLN 118 HE21 0.21 -0.02 -0.07 -0.04 6.97 7.05 1yl5B1 GLN 118 HE22 0.08 0.01 -0.05 -0.04 7.69 7.70 1yl5B1 ALA 119 H -0.03 0.43 -0.30 -0.55 8.40 7.95 1yl5B1 ALA 119 HA 0.21 0.10 0.76 -0.75 4.34 4.65 1yl5B1 ALA 119 HB3 -0.29 -0.03 -0.02 -0.04 1.41 1.04 1yl5B1 ALA 120 H -0.13 0.39 -0.15 -0.55 8.40 7.97 1yl5B1 ALA 120 HA -0.31 -0.05 0.16 -0.75 4.34 3.38 1yl5B1 ALA 120 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1yl5B1 ARG 121 H -0.18 0.14 -0.37 -0.55 8.46 7.50 1yl5B1 ARG 121 HA -0.15 0.12 0.13 -0.75 4.34 3.69 1yl5B1 ARG 121 HB2 -0.30 -0.02 0.11 -0.04 1.90 1.66 1yl5B1 ARG 121 HB3 -0.25 0.16 0.09 -0.04 1.80 1.75 1yl5B1 ARG 121 HG2 -1.01 0.02 -0.07 -0.04 1.67 0.57 1yl5B1 ARG 121 HG3 -1.30 -0.05 -0.24 -0.04 1.67 0.04 1yl5B1 ARG 121 HD2 -0.37 -0.06 -0.02 -0.04 3.22 2.73 1yl5B1 ARG 121 HD3 -0.26 0.07 0.03 -0.04 3.22 3.02 1yl5B1 PHE 122 H -0.01 0.55 -0.47 -0.55 8.34 7.85 1yl5B1 PHE 122 HA -0.19 0.12 0.53 -0.75 4.62 4.32 1yl5B1 PHE 122 HB2 -0.31 0.10 0.05 -0.04 3.15 2.95 1yl5B1 PHE 122 HB3 -0.50 -0.10 0.12 -0.04 3.06 2.53 1yl5B1 PHE 122 HD2 -0.11 0.04 0.02 -0.04 7.28 7.19 1yl5B1 PHE 122 HE2 -0.06 0.06 0.01 -0.04 7.38 7.35 1yl5B1 PHE 122 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.17 1yl5B1 PHE 123 H 0.10 0.53 -0.23 -0.55 8.34 8.19 1yl5B1 PHE 123 HA 0.07 0.01 0.83 -0.75 4.62 4.78 1yl5B1 PHE 123 HB2 0.11 0.13 -0.02 -0.04 3.15 3.33 1yl5B1 PHE 123 HB3 0.16 -0.02 -0.02 -0.04 3.06 3.15 1yl5B1 PHE 123 HD2 -0.07 0.10 -0.30 -0.04 7.28 6.97 1yl5B1 PHE 123 HE2 -0.02 -0.02 -0.21 -0.04 7.38 7.08 1yl5B1 PHE 123 HZ -0.01 -0.04 -0.17 -0.04 7.32 7.06 1yl5B1 ASP 124 H 0.15 0.04 0.31 -0.55 8.40 8.36 1yl5B1 ASP 124 HA 0.07 0.13 0.52 -0.75 4.63 4.60 1yl5B1 ASP 124 HB2 0.10 -0.03 0.26 -0.04 2.71 2.99 1yl5B1 ASP 124 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 1yl5B1 SER 125 H 0.22 0.48 0.13 -0.55 8.46 8.74 1yl5B1 SER 125 HA 0.10 0.18 0.81 -0.75 4.49 4.83 1yl5B1 SER 125 HB2 0.11 -0.03 0.06 -0.04 3.95 4.04 1yl5B1 SER 125 HB3 0.07 -0.04 -0.06 -0.04 3.93 3.86 1yl5B1 ALA 126 H 0.08 0.27 0.26 -0.55 8.40 8.46 1yl5B1 ALA 126 HA -0.08 0.33 0.89 -0.75 4.34 4.73 1yl5B1 ALA 126 HB3 0.18 0.02 0.01 -0.04 1.41 1.57 1yl5B1 GLU 127 H -0.21 0.65 0.40 -0.55 8.60 8.89 1yl5B1 GLU 127 HA -0.04 0.26 0.86 -0.75 4.29 4.62 1yl5B1 GLU 127 HB2 -0.00 -0.10 0.01 -0.04 2.09 1.95 1yl5B1 GLU 127 HB3 0.09 0.02 0.06 -0.04 1.99 2.12 1yl5B1 GLU 127 HG2 0.02 0.27 -0.06 -0.04 2.34 2.54 1yl5B1 GLU 127 HG3 0.02 -0.08 -0.25 -0.04 2.34 2.00 1yl5B1 VAL 128 H -0.04 0.91 0.43 -0.55 8.24 8.99 1yl5B1 VAL 128 HA -0.05 0.25 1.19 -0.75 4.13 4.77 1yl5B1 VAL 128 HB -0.03 -0.01 0.19 -0.04 2.12 2.23 1yl5B1 VAL 128 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.80 1yl5B1 VAL 128 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.74 1yl5B1 ILE 129 H 0.01 0.86 0.39 -0.55 8.25 8.95 1yl5B1 ILE 129 HA 0.11 0.16 1.03 -0.75 4.18 4.72 1yl5B1 ILE 129 HB 0.01 -0.08 0.16 -0.04 1.89 1.94 1yl5B1 ILE 129 HG12 0.08 0.05 -0.07 -0.04 1.49 1.52 1yl5B1 ILE 129 HG13 0.03 0.00 -0.19 -0.04 1.21 1.00 1yl5B1 ILE 129 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1yl5B1 ILE 129 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.71 1yl5B1 GLU 130 H 0.08 0.87 0.43 -0.55 8.60 9.43 1yl5B1 GLU 130 HA 0.07 0.23 1.20 -0.75 4.29 5.03 1yl5B1 GLU 130 HB2 0.24 -0.00 0.20 -0.04 2.09 2.48 1yl5B1 GLU 130 HB3 0.11 -0.04 0.09 -0.04 1.99 2.11 1yl5B1 GLU 130 HG2 0.07 -0.11 0.02 -0.04 2.34 2.28 1yl5B1 GLU 130 HG3 0.08 0.28 0.14 -0.04 2.34 2.80 1yl5B1 LEU 131 H 0.01 0.74 0.37 -0.55 8.37 8.94 1yl5B1 LEU 131 HA 0.06 0.27 1.10 -0.75 4.35 5.03 1yl5B1 LEU 131 HB2 -0.04 -0.08 0.02 -0.04 1.64 1.50 1yl5B1 LEU 131 HB3 -0.04 0.05 -0.06 -0.04 1.64 1.56 1yl5B1 LEU 131 HG 0.01 0.04 -0.72 -0.04 1.64 0.93 1yl5B1 LEU 131 HD13 -0.00 0.01 -0.26 -0.04 0.93 0.65 1yl5B1 LEU 131 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 1yl5B1 HIS 132 H 0.11 0.86 0.38 -0.55 8.41 9.22 1yl5B1 HIS 132 HA 0.08 0.22 0.92 -0.75 4.63 5.10 1yl5B1 HIS 132 HB2 -0.13 0.04 0.10 -0.04 3.26 3.23 1yl5B1 HIS 132 HB3 -0.33 0.00 0.23 -0.04 3.20 3.06 1yl5B1 HIS 132 HD2 0.00 0.06 0.17 -0.04 6.97 7.15 1yl5B1 HIS 132 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 1yl5B1 HIS 133 H 0.16 0.40 0.13 -0.55 8.41 8.56 1yl5B1 HIS 133 HA 0.05 0.23 0.53 -0.75 4.63 4.68 1yl5B1 HIS 133 HB2 0.14 -0.04 0.12 -0.04 3.26 3.45 1yl5B1 HIS 133 HB3 0.12 0.33 0.20 -0.04 3.20 3.80 1yl5B1 HIS 133 HD2 0.15 0.12 0.10 -0.04 6.97 7.29 1yl5B1 HIS 133 HE1 0.13 0.12 -0.42 -0.04 7.75 7.54 1yl5B1 PRO 134 HA -0.06 0.19 0.30 -0.51 4.44 4.37 1yl5B1 PRO 134 HB2 -0.12 0.08 0.08 -0.04 2.28 2.28 1yl5B1 PRO 134 HB3 -0.06 0.04 -0.23 -0.04 2.02 1.73 1yl5B1 PRO 134 HG2 -0.38 0.07 -0.06 -0.04 2.03 1.62 1yl5B1 PRO 134 HG3 -0.09 -0.04 -0.03 -0.04 2.03 1.82 1yl5B1 PRO 134 HD2 -0.08 0.09 0.09 -0.04 3.68 3.73 1yl5B1 PRO 134 HD3 0.03 0.17 -0.05 -0.04 3.65 3.76 1yl5B1 HIS 135 H 0.48 0.06 -0.65 -0.55 8.41 7.75 1yl5B1 HIS 135 HA 0.11 0.23 0.74 -0.75 4.63 4.96 1yl5B1 HIS 135 HB2 0.22 -0.03 -0.03 -0.04 3.26 3.39 1yl5B1 HIS 135 HB3 0.10 0.01 0.13 -0.04 3.20 3.40 1yl5B1 HIS 135 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1yl5B1 HIS 135 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 1yl5B1 LYS 136 H -0.03 0.25 -0.26 -0.55 8.42 7.83 1yl5B1 LYS 136 HA 0.06 0.02 0.68 -0.75 4.32 4.33 1yl5B1 LYS 136 HB2 -0.49 -0.01 0.05 -0.04 1.87 1.38 1yl5B1 LYS 136 HB3 -0.18 0.11 0.04 -0.04 1.79 1.72 1yl5B1 LYS 136 HG2 -0.14 0.05 -0.16 -0.04 1.46 1.17 1yl5B1 LYS 136 HG3 -0.11 -0.09 0.07 -0.04 1.46 1.29 1yl5B1 LYS 136 HD2 -0.47 -0.02 0.05 -0.04 1.69 1.21 1yl5B1 LYS 136 HD3 -0.44 0.06 0.01 -0.04 1.68 1.26 1yl5B1 LYS 136 HE2 -0.78 -0.13 0.07 -0.04 2.99 2.12 1yl5B1 LYS 136 HE3 -0.27 0.22 0.03 -0.04 2.99 2.93 1yl5B1 ALA 137 H 0.03 0.09 0.18 -0.55 8.40 8.15 1yl5B1 ALA 137 HA 0.01 0.15 0.36 -0.75 4.34 4.11 1yl5B1 ALA 137 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1yl5B1 ASP 138 H -0.04 -0.01 -0.14 -0.55 8.40 7.66 1yl5B1 ASP 138 HA -0.03 0.24 0.82 -0.75 4.63 4.91 1yl5B1 ASP 138 HB2 -0.03 0.12 -0.09 -0.04 2.71 2.66 1yl5B1 ASP 138 HB3 -0.02 -0.01 -0.07 -0.04 2.70 2.55 1yl5B1 ALA 139 H -0.03 0.30 0.10 -0.55 8.40 8.23 1yl5B1 ALA 139 HA -0.05 -0.04 0.70 -0.75 4.34 4.20 1yl5B1 ALA 139 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 1yl5B1 PRO 140 HA -0.02 0.05 0.30 -0.51 4.44 4.26 1yl5B1 PRO 140 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.13 1yl5B1 PRO 140 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 1yl5B1 PRO 140 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 1yl5B1 PRO 140 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.04 1yl5B1 PRO 140 HD2 -0.02 0.11 0.32 -0.04 3.68 4.05 1yl5B1 PRO 140 HD3 -0.02 0.12 0.14 -0.04 3.65 3.84 1yl5B1 SER 141 H -0.04 0.09 0.08 -0.55 8.46 8.05 1yl5B1 SER 141 HA -0.12 0.17 0.41 -0.75 4.49 4.18 1yl5B1 SER 141 HB2 -0.10 -0.05 0.15 -0.04 3.95 3.91 1yl5B1 SER 141 HB3 -0.36 0.15 0.14 -0.04 3.93 3.83 1yl5B1 GLY 142 H -0.03 0.17 0.16 -0.55 8.43 8.18 1yl5B1 GLY 142 HA2 -0.00 0.16 0.53 -0.51 4.01 4.19 1yl5B1 GLY 142 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1yl5B1 THR 143 H 0.03 0.07 -0.13 -0.55 8.28 7.70 1yl5B1 THR 143 HA 0.03 0.12 0.27 -0.75 4.39 4.05 1yl5B1 THR 143 HB 0.09 -0.02 0.01 -0.04 4.32 4.36 1yl5B1 THR 143 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1yl5B1 ALA 144 H 0.04 0.01 -0.36 -0.55 8.40 7.55 1yl5B1 ALA 144 HA 0.03 0.10 0.35 -0.75 4.34 4.07 1yl5B1 ALA 144 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 1yl5B1 ALA 145 H 0.01 0.47 -0.23 -0.55 8.40 8.10 1yl5B1 ALA 145 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1yl5B1 ALA 145 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1yl5B1 ARG 146 H 0.01 0.69 -0.07 -0.55 8.46 8.54 1yl5B1 ARG 146 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1yl5B1 ARG 146 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 1yl5B1 ARG 146 HB3 0.01 0.06 0.11 -0.04 1.80 1.94 1yl5B1 ARG 146 HG2 -0.00 0.02 -0.10 -0.04 1.67 1.55 1yl5B1 ARG 146 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1yl5B1 ARG 146 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1yl5B1 ARG 146 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1yl5B1 THR 147 H 0.01 0.50 -0.30 -0.55 8.28 7.94 1yl5B1 THR 147 HA 0.02 -0.00 0.38 -0.75 4.39 4.03 1yl5B1 THR 147 HB 0.02 0.07 0.17 -0.04 4.32 4.54 1yl5B1 THR 147 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 1yl5B1 ALA 148 H 0.01 0.63 -0.00 -0.55 8.40 8.48 1yl5B1 ALA 148 HA 0.01 0.03 0.47 -0.75 4.34 4.09 1yl5B1 ALA 148 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1yl5B1 LYS 149 H 0.01 0.63 -0.11 -0.55 8.42 8.39 1yl5B1 LYS 149 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1yl5B1 LYS 149 HB2 0.01 0.13 0.14 -0.04 1.87 2.10 1yl5B1 LYS 149 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 1yl5B1 LYS 149 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.40 1yl5B1 LYS 149 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 1yl5B1 LYS 149 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.57 1yl5B1 LYS 149 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1yl5B1 LYS 149 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1yl5B1 LYS 149 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1yl5B1 LEU 150 H 0.01 0.60 -0.06 -0.55 8.37 8.37 1yl5B1 LEU 150 HA 0.01 -0.02 0.45 -0.75 4.35 4.03 1yl5B1 LEU 150 HB2 0.03 0.14 0.21 -0.04 1.64 1.97 1yl5B1 LEU 150 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 1yl5B1 LEU 150 HG 0.00 -0.01 0.03 -0.04 1.64 1.63 1yl5B1 LEU 150 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1yl5B1 LEU 150 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1yl5B1 ILE 151 H 0.05 0.48 -0.20 -0.55 8.25 8.03 1yl5B1 ILE 151 HA 0.09 0.02 0.33 -0.75 4.18 3.88 1yl5B1 ILE 151 HB 0.07 0.07 0.17 -0.04 1.89 2.15 1yl5B1 ILE 151 HG12 0.34 0.06 -0.13 -0.04 1.49 1.71 1yl5B1 ILE 151 HG13 0.13 -0.00 -0.07 -0.04 1.21 1.23 1yl5B1 ILE 151 HG23 0.18 0.00 -0.20 -0.04 0.93 0.87 1yl5B1 ILE 151 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.69 1yl5B1 ALA 152 H 0.03 0.73 0.05 -0.55 8.40 8.67 1yl5B1 ALA 152 HA 0.03 0.07 0.43 -0.75 4.34 4.11 1yl5B1 ALA 152 HB3 0.01 0.00 0.14 -0.04 1.41 1.53 1yl5B1 GLU 153 H 0.01 0.67 -0.08 -0.55 8.60 8.65 1yl5B1 GLU 153 HA -0.00 -0.06 0.43 -0.75 4.29 3.90 1yl5B1 GLU 153 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1yl5B1 GLU 153 HB3 0.00 0.14 0.15 -0.04 1.99 2.25 1yl5B1 GLU 153 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.19 1yl5B1 GLU 153 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 1yl5B1 ALA 154 H 0.01 0.46 -0.25 -0.55 8.40 8.07 1yl5B1 ALA 154 HA -0.02 -0.01 0.54 -0.75 4.34 4.10 1yl5B1 ALA 154 HB3 -0.01 -0.01 0.19 -0.04 1.41 1.54 1yl5B1 ARG 155 H 0.00 0.44 -0.39 -0.55 8.46 7.97 1yl5B1 ARG 155 HA -0.04 0.11 0.59 -0.75 4.34 4.24 1yl5B1 ARG 155 HB2 0.03 0.05 0.07 -0.04 1.90 2.00 1yl5B1 ARG 155 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1yl5B1 ARG 155 HG2 0.02 0.15 -0.25 -0.04 1.67 1.55 1yl5B1 ARG 155 HG3 0.03 -0.14 -0.34 -0.04 1.67 1.18 1yl5B1 ARG 155 HD2 0.18 -0.16 -0.12 -0.04 3.22 3.08 1yl5B1 ARG 155 HD3 0.09 -0.04 -0.18 -0.04 3.22 3.04 1yl5B1 LYS 156 H -0.02 0.25 -0.30 -0.55 8.42 7.80 1yl5B1 LYS 156 HA -0.01 0.00 0.44 -0.75 4.32 4.00 1yl5B1 LYS 156 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 1yl5B1 LYS 156 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 1yl5B1 LYS 156 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 1yl5B1 LYS 156 HG3 -0.01 0.17 0.14 -0.04 1.46 1.72 1yl5B1 LYS 156 HD2 -0.01 0.02 0.06 -0.04 1.69 1.71 1yl5B1 LYS 156 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1yl5B1 LYS 156 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1yl5B1 LYS 156 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1yl5B1 GLY 157 H -0.01 0.14 0.20 -0.55 8.43 8.22 1yl5B1 GLY 157 HA2 -0.02 -0.10 0.34 -0.51 4.01 3.73 1yl5B1 GLY 157 HA3 -0.02 0.14 0.75 -0.51 4.01 4.36 1yl5B1 LEU 158 H -0.02 0.58 -0.16 -0.55 8.37 8.22 1yl5B1 LEU 158 HA -0.02 0.07 0.86 -0.75 4.35 4.50 1yl5B1 LEU 158 HB2 -0.01 0.16 0.10 -0.04 1.64 1.85 1yl5B1 LEU 158 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 1yl5B1 LEU 158 HG -0.06 -0.03 -0.13 -0.04 1.64 1.38 1yl5B1 LEU 158 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 1yl5B1 LEU 158 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.73 1yl5B1 PRO 159 HA 0.00 -0.01 0.48 -0.51 4.44 4.41 1yl5B1 PRO 159 HB2 0.01 0.17 0.03 -0.04 2.28 2.46 1yl5B1 PRO 159 HB3 0.01 -0.09 0.13 -0.04 2.02 2.03 1yl5B1 PRO 159 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1yl5B1 PRO 159 HG3 0.00 -0.06 0.10 -0.04 2.03 2.04 1yl5B1 PRO 159 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 1yl5B1 PRO 159 HD3 -0.01 0.09 0.16 -0.04 3.65 3.85 1yl5B1 PRO 160 HA 0.02 0.11 0.56 -0.51 4.44 4.62 1yl5B1 PRO 160 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 1yl5B1 PRO 160 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 1yl5B1 PRO 160 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1yl5B1 PRO 160 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1yl5B1 PRO 160 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 1yl5B1 PRO 160 HD3 0.01 0.11 0.20 -0.04 3.65 3.92 1yl5B1 ASN 161 H 0.03 0.12 0.20 -0.55 8.53 8.33 1yl5B1 ASN 161 HA 0.05 0.24 0.58 -0.75 4.76 4.88 1yl5B1 ASN 161 HB2 0.03 -0.05 0.21 -0.04 2.88 3.02 1yl5B1 ASN 161 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 1yl5B1 ASN 161 HD21 0.03 0.50 0.39 -0.04 7.03 7.90 1yl5B1 ASN 161 HD22 0.02 -0.12 0.20 -0.04 7.74 7.80 1yl5B1 PRO 162 HA 0.02 0.05 0.53 -0.51 4.44 4.52 1yl5B1 PRO 162 HB2 0.03 -0.09 -0.04 -0.04 2.28 2.14 1yl5B1 PRO 162 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 1yl5B1 PRO 162 HG2 0.04 -0.07 0.03 -0.04 2.03 2.00 1yl5B1 PRO 162 HG3 0.04 -0.01 0.05 -0.04 2.03 2.07 1yl5B1 PRO 162 HD2 0.05 0.09 0.10 -0.04 3.68 3.88 1yl5B1 PRO 162 HD3 0.04 0.32 0.18 -0.04 3.65 4.15 1yl5B1 ASP 163 H 0.02 0.18 0.03 -0.55 8.40 8.08 1yl5B1 ASP 163 HA 0.02 -0.03 0.49 -0.75 4.63 4.36 1yl5B1 ASP 163 HB2 0.02 0.25 -0.35 -0.04 2.71 2.59 1yl5B1 ASP 163 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 1yl5B1 ALA 164 H 0.02 0.14 0.07 -0.55 8.40 8.08 1yl5B1 ALA 164 HA 0.01 0.21 0.61 -0.75 4.34 4.42 1yl5B1 ALA 164 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1yl5B1 THR 165 H 0.01 0.02 -0.30 -0.55 8.28 7.47 1yl5B1 THR 165 HA 0.01 -0.05 0.32 -0.75 4.39 3.91 1yl5B1 THR 165 HB 0.01 0.06 -0.04 -0.04 4.32 4.32 1yl5B1 THR 165 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 1yl5B1 SER 166 H 0.01 -0.05 0.27 -0.55 8.46 8.14 1yl5B1 SER 166 HA 0.01 0.22 0.87 -0.75 4.49 4.83 1yl5B1 SER 166 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 1yl5B1 SER 166 HB3 0.01 0.13 0.05 -0.04 3.93 4.07 1yl5B1 THR 167 H 0.01 0.03 0.18 -0.55 8.28 7.95 1yl5B1 THR 167 HA 0.01 0.22 0.95 -0.75 4.39 4.81 1yl5B1 THR 167 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1yl5B1 THR 167 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1yl5B1 SER 168 H 0.01 0.31 0.11 -0.55 8.46 8.35 1yl5B1 SER 168 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1yl5B1 SER 168 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1yl5B1 SER 168 HB3 0.01 0.05 -0.28 -0.04 3.93 3.67 1yl5B1 LEU 169 H 0.01 0.12 0.11 -0.55 8.37 8.06 1yl5B1 LEU 169 HA 0.01 0.18 0.77 -0.75 4.35 4.55 1yl5B1 LEU 169 HB2 0.01 -0.06 0.09 -0.04 1.64 1.63 1yl5B1 LEU 169 HB3 0.01 0.12 0.04 -0.04 1.64 1.76 1yl5B1 LEU 169 HG 0.00 -0.06 0.01 -0.04 1.64 1.55 1yl5B1 LEU 169 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1yl5B1 LEU 169 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1yl5B1 PRO 170 HA 0.01 0.00 0.41 -0.51 4.44 4.35 1yl5B1 PRO 170 HB2 0.01 0.03 0.09 -0.04 2.28 2.36 1yl5B1 PRO 170 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1yl5B1 PRO 170 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1yl5B1 PRO 170 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1yl5B1 PRO 170 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1yl5B1 PRO 170 HD3 0.00 0.21 0.25 -0.04 3.65 4.08 1yl5B1 GLY 171 H 0.01 0.13 0.19 -0.55 8.43 8.21 1yl5B1 GLY 171 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 1yl5B1 GLY 171 HA3 0.02 0.21 0.52 -0.51 4.01 4.24 1yl5B1 ALA 172 H 0.02 0.51 -0.13 -0.55 8.40 8.26 1yl5B1 ALA 172 HA 0.04 0.06 0.30 -0.75 4.34 3.98 1yl5B1 ALA 172 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 1yl5B1 ARG 173 H 0.05 0.02 -0.24 -0.55 8.46 7.73 1yl5B1 ARG 173 HA 0.18 0.13 0.40 -0.75 4.34 4.30 1yl5B1 ARG 173 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 1yl5B1 ARG 173 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 1yl5B1 ARG 173 HG2 0.04 -0.12 -0.09 -0.04 1.67 1.46 1yl5B1 ARG 173 HG3 0.03 0.02 -0.06 -0.04 1.67 1.62 1yl5B1 ARG 173 HD2 0.07 0.06 -0.10 -0.04 3.22 3.21 1yl5B1 ARG 173 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.10 1yl5B1 GLY 174 H 0.07 0.33 -0.58 -0.55 8.43 7.71 1yl5B1 GLY 174 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 1yl5B1 GLY 174 HA3 -0.37 0.09 0.32 -0.51 4.01 3.54 1yl5B1 ALA 175 H -0.13 0.53 0.33 -0.55 8.40 8.59 1yl5B1 ALA 175 HA -0.04 0.05 0.75 -0.75 4.34 4.34 1yl5B1 ALA 175 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1yl5B1 ASP 176 H -0.03 0.14 0.13 -0.55 8.40 8.09 1yl5B1 ASP 176 HA -0.04 0.22 0.56 -0.75 4.63 4.62 1yl5B1 ASP 176 HB2 -0.02 0.07 0.05 -0.04 2.71 2.76 1yl5B1 ASP 176 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.78 1yl5B1 VAL 177 H -0.04 0.80 0.17 -0.55 8.24 8.63 1yl5B1 VAL 177 HA -0.01 0.12 0.84 -0.75 4.13 4.32 1yl5B1 VAL 177 HB -0.02 0.08 0.20 -0.04 2.12 2.34 1yl5B1 VAL 177 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.90 1yl5B1 VAL 177 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.79 1yl5B1 ASP 178 H -0.01 0.19 -0.06 -0.55 8.40 7.98 1yl5B1 ASP 178 HA -0.00 0.03 0.27 -0.75 4.63 4.17 1yl5B1 ASP 178 HB2 0.00 0.21 -0.20 -0.04 2.71 2.68 1yl5B1 ASP 178 HB3 0.00 0.06 0.17 -0.04 2.70 2.89 1yl5B1 GLY 179 H -0.01 -0.01 -0.24 -0.55 8.43 7.63 1yl5B1 GLY 179 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.70 1yl5B1 GLY 179 HA3 0.00 0.15 0.52 -0.51 4.01 4.18 1yl5B1 ILE 180 H -0.01 0.19 -0.64 -0.55 8.25 7.23 1yl5B1 ILE 180 HA -0.00 0.33 1.00 -0.75 4.18 4.76 1yl5B1 ILE 180 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1yl5B1 ILE 180 HG12 0.02 0.08 -0.20 -0.04 1.49 1.35 1yl5B1 ILE 180 HG13 0.03 -0.06 -0.00 -0.04 1.21 1.14 1yl5B1 ILE 180 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 1yl5B1 ILE 180 HD13 0.04 0.06 -0.07 -0.04 0.88 0.87 1yl5B1 PRO 181 HA -0.14 0.21 0.62 -0.51 4.44 4.62 1yl5B1 PRO 181 HB2 -0.06 -0.11 0.12 -0.04 2.28 2.18 1yl5B1 PRO 181 HB3 -0.15 0.36 0.11 -0.04 2.02 2.29 1yl5B1 PRO 181 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1yl5B1 PRO 181 HG3 -0.02 -0.00 -0.02 -0.04 2.03 1.95 1yl5B1 PRO 181 HD2 -0.01 0.23 0.44 -0.04 3.68 4.30 1yl5B1 PRO 181 HD3 -0.00 0.29 0.29 -0.04 3.65 4.19 1yl5B1 VAL 182 H -0.21 0.60 0.39 -0.55 8.24 8.47 1yl5B1 VAL 182 HA -0.12 0.33 1.03 -0.75 4.13 4.62 1yl5B1 VAL 182 HB -0.08 -0.07 0.14 -0.04 2.12 2.07 1yl5B1 VAL 182 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.71 1yl5B1 VAL 182 HG23 -0.05 0.06 -0.10 -0.04 0.95 0.82 1yl5B1 HIS 183 H 0.02 0.69 0.40 -0.55 8.41 8.97 1yl5B1 HIS 183 HA -0.00 0.10 0.99 -0.75 4.63 4.97 1yl5B1 HIS 183 HB2 -0.01 -0.07 0.15 -0.04 3.26 3.30 1yl5B1 HIS 183 HB3 -0.01 0.03 0.05 -0.04 3.20 3.23 1yl5B1 HIS 183 HD2 -0.02 0.06 -0.11 -0.04 6.97 6.85 1yl5B1 HIS 183 HE1 -0.01 0.02 -0.26 -0.04 7.75 7.46 1yl5B1 ALA 184 H 0.07 0.22 0.15 -0.55 8.40 8.30 1yl5B1 ALA 184 HA 0.07 0.24 1.12 -0.75 4.34 5.01 1yl5B1 ALA 184 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1yl5B1 VAL 185 H 0.06 0.92 0.46 -0.55 8.24 9.14 1yl5B1 VAL 185 HA 0.02 0.13 0.80 -0.75 4.13 4.32 1yl5B1 VAL 185 HB 0.01 -0.05 0.16 -0.04 2.12 2.21 1yl5B1 VAL 185 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1yl5B1 VAL 185 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 1yl5B1 ARG 186 H 0.00 0.25 0.12 -0.55 8.46 8.29 1yl5B1 ARG 186 HA 0.01 0.34 0.86 -0.75 4.34 4.80 1yl5B1 ARG 186 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.97 1yl5B1 ARG 186 HB3 -0.02 -0.05 -0.06 -0.04 1.80 1.63 1yl5B1 ARG 186 HG2 0.00 -0.04 -0.46 -0.04 1.67 1.13 1yl5B1 ARG 186 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 1yl5B1 ARG 186 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1yl5B1 ARG 186 HD3 -0.01 0.11 -0.02 -0.04 3.22 3.26 1yl5B1 LEU 187 H 0.01 0.65 0.10 -0.55 8.37 8.59 1yl5B1 LEU 187 HA -0.01 0.13 0.94 -0.75 4.35 4.65 1yl5B1 LEU 187 HB2 -0.01 -0.08 -0.36 -0.04 1.64 1.14 1yl5B1 LEU 187 HB3 -0.02 -0.03 -0.11 -0.04 1.64 1.45 1yl5B1 LEU 187 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 1yl5B1 LEU 187 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1yl5B1 LEU 187 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 1yl5B1 ALA 188 H -0.01 0.15 0.15 -0.55 8.40 8.14 1yl5B1 ALA 188 HA 0.02 -0.02 0.61 -0.75 4.34 4.20 1yl5B1 ALA 188 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1yl5B1 GLY 189 H 0.06 0.13 0.24 -0.55 8.43 8.32 1yl5B1 GLY 189 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1yl5B1 GLY 189 HA3 0.02 0.16 0.51 -0.51 4.01 4.19 1yl5B1 LEU 190 H 0.07 0.30 -0.21 -0.55 8.37 7.98 1yl5B1 LEU 190 HA 0.12 0.14 0.65 -0.75 4.35 4.51 1yl5B1 LEU 190 HB2 0.07 0.18 -0.33 -0.04 1.64 1.52 1yl5B1 LEU 190 HB3 0.15 -0.07 -0.30 -0.04 1.64 1.37 1yl5B1 LEU 190 HG -0.05 0.08 -0.29 -0.04 1.64 1.35 1yl5B1 LEU 190 HD13 -0.10 -0.00 -0.24 -0.04 0.93 0.55 1yl5B1 LEU 190 HD23 -0.34 0.01 -0.18 -0.04 0.89 0.34 1yl5B1 VAL 191 H 0.56 0.14 0.00 -0.55 8.24 8.40 1yl5B1 VAL 191 HA 0.21 0.12 0.86 -0.75 4.13 4.58 1yl5B1 VAL 191 HB -0.08 0.27 0.29 -0.04 2.12 2.56 1yl5B1 VAL 191 HG13 0.04 -0.05 -0.20 -0.04 0.97 0.72 1yl5B1 VAL 191 HG23 0.07 0.04 -0.18 -0.04 0.95 0.83 1yl5B1 ALA 192 H -0.48 0.50 0.30 -0.55 8.40 8.16 1yl5B1 ALA 192 HA -0.81 0.19 0.94 -0.75 4.34 3.90 1yl5B1 ALA 192 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1yl5B1 HIS 193 H -0.54 0.40 0.35 -0.55 8.41 8.07 1yl5B1 HIS 193 HA -0.15 0.28 1.09 -0.75 4.63 5.10 1yl5B1 HIS 193 HB2 -0.12 -0.04 0.10 -0.04 3.26 3.17 1yl5B1 HIS 193 HB3 -0.09 0.05 0.07 -0.04 3.20 3.20 1yl5B1 HIS 193 HD2 -0.15 0.26 -0.31 -0.04 6.97 6.73 1yl5B1 HIS 193 HE1 -0.05 0.04 -0.06 -0.04 7.75 7.64 1yl5B1 GLN 194 H 0.05 0.68 0.40 -0.55 8.47 9.06 1yl5B1 GLN 194 HA 0.06 0.26 1.06 -0.75 4.36 4.98 1yl5B1 GLN 194 HB2 0.10 -0.09 -0.12 -0.04 2.15 1.99 1yl5B1 GLN 194 HB3 0.12 -0.06 0.09 -0.04 2.02 2.12 1yl5B1 GLN 194 HG2 0.05 0.06 -0.29 -0.04 2.40 2.18 1yl5B1 GLN 194 HG3 0.06 0.10 0.01 -0.04 2.39 2.52 1yl5B1 GLN 194 HE21 0.04 0.03 -0.17 -0.04 6.97 6.83 1yl5B1 GLN 194 HE22 0.04 0.06 -0.17 -0.04 7.69 7.58 1yl5B1 GLU 195 H 0.03 1.00 0.47 -0.55 8.60 9.55 1yl5B1 GLU 195 HA 0.02 0.30 1.14 -0.75 4.29 5.00 1yl5B1 GLU 195 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.21 1yl5B1 GLU 195 HB3 -0.02 0.04 -0.13 -0.04 1.99 1.83 1yl5B1 GLU 195 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1yl5B1 GLU 195 HG3 0.01 -0.08 -0.14 -0.04 2.34 2.09 1yl5B1 VAL 196 H -0.02 0.75 0.38 -0.55 8.24 8.80 1yl5B1 VAL 196 HA -0.17 0.27 1.12 -0.75 4.13 4.60 1yl5B1 VAL 196 HB -0.06 -0.08 0.22 -0.04 2.12 2.16 1yl5B1 VAL 196 HG13 -0.56 0.03 -0.11 -0.04 0.97 0.29 1yl5B1 VAL 196 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1yl5B1 LEU 197 H -0.28 0.73 0.31 -0.55 8.37 8.58 1yl5B1 LEU 197 HA -0.20 0.18 1.01 -0.75 4.35 4.58 1yl5B1 LEU 197 HB2 -0.12 -0.03 0.13 -0.04 1.64 1.57 1yl5B1 LEU 197 HB3 -0.10 0.04 -0.06 -0.04 1.64 1.49 1yl5B1 LEU 197 HG -0.07 -0.03 -0.18 -0.04 1.64 1.32 1yl5B1 LEU 197 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1yl5B1 LEU 197 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 1yl5B1 PHE 198 H -0.20 0.86 0.44 -0.55 8.34 8.89 1yl5B1 PHE 198 HA -0.13 0.40 1.06 -0.75 4.62 5.20 1yl5B1 PHE 198 HB2 -0.92 -0.09 0.14 -0.04 3.15 2.23 1yl5B1 PHE 198 HB3 -1.14 0.06 0.01 -0.04 3.06 1.95 1yl5B1 PHE 198 HD2 -0.13 0.08 -0.05 -0.04 7.28 7.15 1yl5B1 PHE 198 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1yl5B1 PHE 198 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1yl5B1 GLY 199 H 0.20 0.69 0.33 -0.55 8.43 9.10 1yl5B1 GLY 199 HA2 0.16 0.19 0.96 -0.51 4.01 4.82 1yl5B1 GLY 199 HA3 0.11 -0.04 0.31 -0.51 4.01 3.88 1yl5B1 THR 200 H 0.24 0.83 0.42 -0.55 8.28 9.22 1yl5B1 THR 200 HA 0.13 0.01 0.58 -0.75 4.39 4.36 1yl5B1 THR 200 HB 0.18 -0.00 0.08 -0.04 4.32 4.54 1yl5B1 THR 200 HG23 0.06 0.08 -0.05 -0.04 1.22 1.28 1yl5B1 GLU 201 H 0.06 0.14 0.16 -0.55 8.60 8.41 1yl5B1 GLU 201 HA 0.04 -0.01 0.55 -0.75 4.29 4.11 1yl5B1 GLU 201 HB2 0.03 0.01 0.17 -0.04 2.09 2.27 1yl5B1 GLU 201 HB3 0.03 0.03 0.19 -0.04 1.99 2.19 1yl5B1 GLU 201 HG2 0.02 0.03 -0.13 -0.04 2.34 2.22 1yl5B1 GLU 201 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1yl5B1 GLY 202 H 0.04 0.08 0.21 -0.55 8.43 8.22 1yl5B1 GLY 202 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 1yl5B1 GLY 202 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 1yl5B1 GLU 203 H 0.09 0.53 -0.29 -0.55 8.60 8.39 1yl5B1 GLU 203 HA 0.08 -0.02 0.27 -0.75 4.29 3.87 1yl5B1 GLU 203 HB2 0.10 -0.01 0.17 -0.04 2.09 2.31 1yl5B1 GLU 203 HB3 0.07 0.15 -0.07 -0.04 1.99 2.10 1yl5B1 GLU 203 HG2 0.13 -0.02 -0.13 -0.04 2.34 2.28 1yl5B1 GLU 203 HG3 0.35 -0.01 -0.32 -0.04 2.34 2.32 1yl5B1 THR 204 H 0.08 0.17 0.18 -0.55 8.28 8.17 1yl5B1 THR 204 HA 0.09 0.25 0.95 -0.75 4.39 4.92 1yl5B1 THR 204 HB 0.00 0.14 0.17 -0.04 4.32 4.60 1yl5B1 THR 204 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.07 1yl5B1 LEU 205 H -0.14 0.78 0.31 -0.55 8.37 8.77 1yl5B1 LEU 205 HA -0.01 0.10 0.79 -0.75 4.35 4.49 1yl5B1 LEU 205 HB2 -0.02 0.05 -0.14 -0.04 1.64 1.49 1yl5B1 LEU 205 HB3 -0.39 0.01 0.03 -0.04 1.64 1.24 1yl5B1 LEU 205 HG 0.05 -0.02 -0.23 -0.04 1.64 1.40 1yl5B1 LEU 205 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1yl5B1 LEU 205 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1yl5B1 THR 206 H 0.01 0.24 0.17 -0.55 8.28 8.15 1yl5B1 THR 206 HA -0.05 0.43 1.14 -0.75 4.39 5.15 1yl5B1 THR 206 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 1yl5B1 THR 206 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.92 1yl5B1 ILE 207 H -0.00 0.74 0.37 -0.55 8.25 8.81 1yl5B1 ILE 207 HA 0.09 0.16 1.00 -0.75 4.18 4.68 1yl5B1 ILE 207 HB 0.13 -0.02 0.17 -0.04 1.89 2.13 1yl5B1 ILE 207 HG12 0.21 -0.00 -0.05 -0.04 1.49 1.61 1yl5B1 ILE 207 HG13 0.12 0.04 -0.48 -0.04 1.21 0.85 1yl5B1 ILE 207 HG23 0.23 -0.01 -0.05 -0.04 0.93 1.06 1yl5B1 ILE 207 HD13 0.29 0.02 -0.20 -0.04 0.88 0.95 1yl5B1 ARG 208 H 0.09 0.24 0.14 -0.55 8.46 8.37 1yl5B1 ARG 208 HA 0.07 0.39 1.35 -0.75 4.34 5.40 1yl5B1 ARG 208 HB2 0.03 -0.01 -0.08 -0.04 1.90 1.80 1yl5B1 ARG 208 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 1yl5B1 ARG 208 HG2 0.06 -0.02 -0.29 -0.04 1.67 1.37 1yl5B1 ARG 208 HG3 0.04 0.01 -0.14 -0.04 1.67 1.54 1yl5B1 ARG 208 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 1yl5B1 ARG 208 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 1yl5B1 HIS 209 H 0.14 0.84 0.40 -0.55 8.41 9.24 1yl5B1 HIS 209 HA 0.04 0.20 1.04 -0.75 4.63 5.15 1yl5B1 HIS 209 HB2 0.03 0.08 -0.10 -0.04 3.26 3.24 1yl5B1 HIS 209 HB3 0.02 -0.03 0.10 -0.04 3.20 3.25 1yl5B1 HIS 209 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 1yl5B1 HIS 209 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.59 1yl5B1 ASP 210 H -0.18 0.26 0.15 -0.55 8.40 8.08 1yl5B1 ASP 210 HA -0.29 0.23 1.16 -0.75 4.63 4.96 1yl5B1 ASP 210 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.74 1yl5B1 ASP 210 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 1yl5B1 SER 211 H -0.56 0.88 0.37 -0.55 8.46 8.60 1yl5B1 SER 211 HA -0.18 0.11 1.03 -0.75 4.49 4.70 1yl5B1 SER 211 HB2 -0.12 -0.04 0.07 -0.04 3.95 3.81 1yl5B1 SER 211 HB3 -0.17 0.02 0.25 -0.04 3.93 3.99 1yl5B1 LEU 212 H -0.07 0.19 0.15 -0.55 8.37 8.09 1yl5B1 LEU 212 HA -0.03 0.18 0.74 -0.75 4.35 4.48 1yl5B1 LEU 212 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.66 1yl5B1 LEU 212 HB3 0.00 0.06 0.13 -0.04 1.64 1.79 1yl5B1 LEU 212 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 1yl5B1 LEU 212 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 1yl5B1 LEU 212 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1yl5B1 ASP 213 H -0.03 0.08 -0.04 -0.55 8.40 7.86 1yl5B1 ASP 213 HA -0.01 0.28 0.88 -0.75 4.63 5.03 1yl5B1 ASP 213 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1yl5B1 ASP 213 HB3 -0.05 -0.49 -0.09 -0.04 2.70 2.03 1yl5B1 ARG 214 H 0.01 0.27 0.15 -0.55 8.46 8.34 1yl5B1 ARG 214 HA 0.10 0.14 0.72 -0.75 4.34 4.54 1yl5B1 ARG 214 HB2 0.03 0.05 0.12 -0.04 1.90 2.05 1yl5B1 ARG 214 HB3 0.10 0.02 0.13 -0.04 1.80 2.00 1yl5B1 ARG 214 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 1yl5B1 ARG 214 HG3 0.02 0.07 0.05 -0.04 1.67 1.76 1yl5B1 ARG 214 HD2 0.10 -0.03 0.09 -0.04 3.22 3.33 1yl5B1 ARG 214 HD3 0.09 0.00 -0.00 -0.04 3.22 3.27 1yl5B1 THR 215 H -0.06 0.07 -0.31 -0.55 8.28 7.43 1yl5B1 THR 215 HA -0.56 0.24 0.82 -0.75 4.39 4.13 1yl5B1 THR 215 HB -0.36 0.04 0.16 -0.04 4.32 4.12 1yl5B1 THR 215 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.03 1yl5B1 SER 216 H -0.04 0.29 -0.34 -0.55 8.46 7.83 1yl5B1 SER 216 HA -0.07 0.17 0.46 -0.75 4.49 4.29 1yl5B1 SER 216 HB2 0.06 0.01 0.16 -0.04 3.95 4.14 1yl5B1 SER 216 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1yl5B1 PHE 217 H -0.14 0.14 -0.36 -0.55 8.34 7.43 1yl5B1 PHE 217 HA 0.12 0.06 0.32 -0.75 4.62 4.37 1yl5B1 PHE 217 HB2 0.20 -0.05 -0.03 -0.04 3.15 3.23 1yl5B1 PHE 217 HB3 0.12 -0.02 -0.00 -0.04 3.06 3.11 1yl5B1 PHE 217 HD2 -0.03 -0.01 -0.24 -0.04 7.28 6.97 1yl5B1 PHE 217 HE2 -0.18 0.11 -0.01 -0.04 7.38 7.26 1yl5B1 PHE 217 HZ -0.19 0.01 -0.02 -0.04 7.32 7.08 1yl5B1 VAL 218 H -0.51 0.36 -0.37 -0.55 8.24 7.17 1yl5B1 VAL 218 HA -0.08 0.03 0.32 -0.75 4.13 3.66 1yl5B1 VAL 218 HB -0.27 0.15 0.13 -0.04 2.12 2.09 1yl5B1 VAL 218 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.69 1yl5B1 VAL 218 HG23 -0.57 -0.02 -0.01 -0.04 0.95 0.31 1yl5B1 PRO 219 HA 0.01 0.13 0.52 -0.51 4.44 4.59 1yl5B1 PRO 219 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 1yl5B1 PRO 219 HB3 0.02 0.10 0.08 -0.04 2.02 2.18 1yl5B1 PRO 219 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1yl5B1 PRO 219 HG3 -0.03 0.10 0.06 -0.04 2.03 2.12 1yl5B1 PRO 219 HD2 -0.05 0.18 -0.13 -0.04 3.68 3.64 1yl5B1 PRO 219 HD3 -0.12 0.15 0.11 -0.04 3.65 3.75 1yl5B1 GLY 220 H 0.13 0.15 -0.36 -0.55 8.43 7.80 1yl5B1 GLY 220 HA2 0.13 0.06 0.41 -0.51 4.01 4.11 1yl5B1 GLY 220 HA3 0.25 0.43 0.42 -0.51 4.01 4.60 1yl5B1 VAL 221 H 0.18 0.39 -0.08 -0.55 8.24 8.18 1yl5B1 VAL 221 HA -0.04 0.02 0.37 -0.75 4.13 3.73 1yl5B1 VAL 221 HB 0.06 0.10 0.14 -0.04 2.12 2.38 1yl5B1 VAL 221 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1yl5B1 VAL 221 HG23 -0.29 0.03 -0.02 -0.04 0.95 0.63 1yl5B1 LEU 222 H 0.06 0.50 -0.20 -0.55 8.37 8.18 1yl5B1 LEU 222 HA 0.04 0.04 0.35 -0.75 4.35 4.02 1yl5B1 LEU 222 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1yl5B1 LEU 222 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1yl5B1 LEU 222 HG 0.00 0.11 -0.02 -0.04 1.64 1.69 1yl5B1 LEU 222 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.77 1yl5B1 LEU 222 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1yl5B1 LEU 223 H 0.07 0.56 -0.14 -0.55 8.37 8.32 1yl5B1 LEU 223 HA 0.04 0.05 0.52 -0.75 4.35 4.21 1yl5B1 LEU 223 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 1yl5B1 LEU 223 HB3 0.09 0.07 0.17 -0.04 1.64 1.94 1yl5B1 LEU 223 HG 0.03 0.02 -0.00 -0.04 1.64 1.64 1yl5B1 LEU 223 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1yl5B1 LEU 223 HD23 0.03 0.02 -0.33 -0.04 0.89 0.57 1yl5B1 ALA 224 H 0.15 0.69 -0.12 -0.55 8.40 8.57 1yl5B1 ALA 224 HA 0.09 0.04 0.22 -0.75 4.34 3.94 1yl5B1 ALA 224 HB3 0.25 -0.01 0.07 -0.04 1.41 1.68 1yl5B1 VAL 225 H 0.07 0.59 -0.14 -0.55 8.24 8.21 1yl5B1 VAL 225 HA 0.06 -0.02 0.29 -0.75 4.13 3.71 1yl5B1 VAL 225 HB 0.04 0.07 0.13 -0.04 2.12 2.32 1yl5B1 VAL 225 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 1yl5B1 VAL 225 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.87 1yl5B1 ARG 226 H 0.04 0.50 -0.27 -0.55 8.46 8.17 1yl5B1 ARG 226 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1yl5B1 ARG 226 HB2 0.02 0.04 0.07 -0.04 1.90 2.00 1yl5B1 ARG 226 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 1yl5B1 ARG 226 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 1yl5B1 ARG 226 HG3 0.03 0.19 0.06 -0.04 1.67 1.90 1yl5B1 ARG 226 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.05 1yl5B1 ARG 226 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1yl5B1 ARG 227 H 0.02 0.38 -0.28 -0.55 8.46 8.02 1yl5B1 ARG 227 HA -0.01 0.20 1.01 -0.75 4.34 4.80 1yl5B1 ARG 227 HB2 0.01 0.05 -0.05 -0.04 1.90 1.87 1yl5B1 ARG 227 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1yl5B1 ARG 227 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1yl5B1 ARG 227 HG3 0.02 0.04 -0.08 -0.04 1.67 1.60 1yl5B1 ARG 227 HD2 -0.00 0.13 -0.02 -0.04 3.22 3.29 1yl5B1 ARG 227 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1yl5B1 ILE 228 H -0.00 0.45 -0.00 -0.55 8.25 8.15 1yl5B1 ILE 228 HA -0.02 -0.00 0.32 -0.75 4.18 3.73 1yl5B1 ILE 228 HB 0.03 0.11 -0.00 -0.04 1.89 1.99 1yl5B1 ILE 228 HG12 -0.03 0.07 -0.25 -0.04 1.49 1.24 1yl5B1 ILE 228 HG13 0.02 -0.06 -0.09 -0.04 1.21 1.03 1yl5B1 ILE 228 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 1yl5B1 ILE 228 HD13 0.08 -0.08 -0.27 -0.04 0.88 0.57 1yl5B1 ALA 229 H -0.14 0.12 -0.40 -0.55 8.40 7.43 1yl5B1 ALA 229 HA -0.46 0.10 0.24 -0.75 4.34 3.47 1yl5B1 ALA 229 HB3 -0.26 0.01 -0.01 -0.04 1.41 1.11 1yl5B1 GLU 230 H -0.07 0.34 -0.42 -0.55 8.60 7.91 1yl5B1 GLU 230 HA -0.03 0.01 0.44 -0.75 4.29 3.95 1yl5B1 GLU 230 HB2 -0.02 0.06 -0.05 -0.04 2.09 2.04 1yl5B1 GLU 230 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 1yl5B1 GLU 230 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1yl5B1 GLU 230 HG3 -0.03 0.16 0.11 -0.04 2.34 2.53 1yl5B1 ARG 231 H -0.05 0.39 -0.43 -0.55 8.46 7.82 1yl5B1 ARG 231 HA -0.02 0.16 0.90 -0.75 4.34 4.63 1yl5B1 ARG 231 HB2 -0.02 -0.00 -0.06 -0.04 1.90 1.78 1yl5B1 ARG 231 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1yl5B1 ARG 231 HG2 -0.03 0.01 -0.16 -0.04 1.67 1.45 1yl5B1 ARG 231 HG3 -0.03 0.00 -0.12 -0.04 1.67 1.48 1yl5B1 ARG 231 HD2 -0.01 0.07 -0.26 -0.04 3.22 2.97 1yl5B1 ARG 231 HD3 -0.02 -0.02 -0.22 -0.04 3.22 2.91 1yl5B1 PRO 232 HA 0.02 0.08 0.23 -0.51 4.44 4.26 1yl5B1 PRO 232 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.14 1yl5B1 PRO 232 HB3 0.03 0.25 0.13 -0.04 2.02 2.39 1yl5B1 PRO 232 HG2 0.01 -0.07 0.05 -0.04 2.03 1.98 1yl5B1 PRO 232 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 1yl5B1 PRO 232 HD2 -0.00 -0.01 0.15 -0.04 3.68 3.78 1yl5B1 PRO 232 HD3 -0.01 0.32 -0.16 -0.04 3.65 3.76 1yl5B1 GLY 233 H 0.05 0.69 0.24 -0.55 8.43 8.85 1yl5B1 GLY 233 HA2 0.04 0.00 0.32 -0.51 4.01 3.87 1yl5B1 GLY 233 HA3 0.02 0.06 0.53 -0.51 4.01 4.11 1yl5B1 LEU 234 H 0.00 0.09 0.16 -0.55 8.37 8.08 1yl5B1 LEU 234 HA 0.01 0.26 0.84 -0.75 4.35 4.70 1yl5B1 LEU 234 HB2 0.02 -0.05 -0.01 -0.04 1.64 1.56 1yl5B1 LEU 234 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.66 1yl5B1 LEU 234 HG -0.07 -0.01 -0.37 -0.04 1.64 1.15 1yl5B1 LEU 234 HD13 0.00 0.04 -0.09 -0.04 0.93 0.84 1yl5B1 LEU 234 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1yl5B1 THR 235 H -0.02 0.82 0.48 -0.55 8.28 9.01 1yl5B1 THR 235 HA -0.06 0.15 0.82 -0.75 4.39 4.54 1yl5B1 THR 235 HB -0.03 -0.08 0.10 -0.04 4.32 4.27 1yl5B1 THR 235 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 1yl5B1 VAL 236 H -0.11 0.24 0.13 -0.55 8.24 7.95 1yl5B1 VAL 236 HA -0.11 0.33 1.10 -0.75 4.13 4.69 1yl5B1 VAL 236 HB -0.21 0.01 0.15 -0.04 2.12 2.02 1yl5B1 VAL 236 HG13 -0.22 -0.02 -0.04 -0.04 0.97 0.66 1yl5B1 VAL 236 HG23 -0.42 -0.00 -0.13 -0.04 0.95 0.35 1yl5B1 GLY 237 H -0.11 0.52 0.29 -0.55 8.43 8.58 1yl5B1 GLY 237 HA2 -0.16 -0.14 0.47 -0.51 4.01 3.67 1yl5B1 GLY 237 HA3 -0.11 0.13 0.62 -0.51 4.01 4.13 1yl5B1 LEU 238 H -0.21 0.11 0.14 -0.55 8.37 7.86 1yl5B1 LEU 238 HA -0.11 0.17 0.29 -0.75 4.35 3.95 1yl5B1 LEU 238 HB2 -0.37 0.00 0.04 -0.04 1.64 1.27 1yl5B1 LEU 238 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.44 1yl5B1 LEU 238 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 1yl5B1 LEU 238 HD13 0.08 0.02 -0.05 -0.04 0.93 0.93 1yl5B1 LEU 238 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 1yl5B1 GLU 239 H -0.12 -0.02 -0.18 -0.55 8.60 7.73 1yl5B1 GLU 239 HA -0.13 -0.01 0.20 -0.75 4.29 3.59 1yl5B1 GLU 239 HB2 -0.09 -0.09 0.05 -0.04 2.09 1.93 1yl5B1 GLU 239 HB3 -0.08 0.13 0.02 -0.04 1.99 2.02 1yl5B1 GLU 239 HG2 -0.22 -0.05 -0.05 -0.04 2.34 1.98 1yl5B1 GLU 239 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.27 1yl5B1 PRO 240 HA -0.08 0.04 0.40 -0.51 4.44 4.29 1yl5B1 PRO 240 HB2 -0.05 0.08 -0.04 -0.04 2.28 2.23 1yl5B1 PRO 240 HB3 -0.05 0.05 0.06 -0.04 2.02 2.05 1yl5B1 PRO 240 HG2 -0.06 0.10 0.03 -0.04 2.03 2.05 1yl5B1 PRO 240 HG3 -0.05 0.00 0.03 -0.04 2.03 1.97 1yl5B1 PRO 240 HD2 -0.08 0.42 -0.36 -0.04 3.68 3.62 1yl5B1 PRO 240 HD3 -0.08 -0.05 -0.06 -0.04 3.65 3.43 1yl5B1 LEU 241 H -0.06 0.31 -0.35 -0.55 8.37 7.72 1yl5B1 LEU 241 HA -0.04 0.12 0.37 -0.75 4.35 4.06 1yl5B1 LEU 241 HB2 -0.03 0.15 0.06 -0.04 1.64 1.78 1yl5B1 LEU 241 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.48 1yl5B1 LEU 241 HG -0.02 -0.01 -0.07 -0.04 1.64 1.49 1yl5B1 LEU 241 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 1yl5B1 LEU 241 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1yl5B1 LEU 242 H -0.10 0.54 -0.41 -0.55 8.37 7.86 1yl5B1 LEU 242 HA -0.06 0.06 0.38 -0.75 4.35 3.98 1yl5B1 LEU 242 HB2 -0.16 0.08 -0.04 -0.04 1.64 1.49 1yl5B1 LEU 242 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.42 1yl5B1 LEU 242 HG -0.10 0.10 -0.20 -0.04 1.64 1.40 1yl5B1 LEU 242 HD13 -0.14 -0.04 -0.12 -0.04 0.93 0.59 1yl5B1 LEU 242 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1yl5B1 ASP 243 H -0.13 0.29 -0.30 -0.55 8.40 7.72 1yl5B1 ASP 243 HA -0.20 0.09 0.20 -0.75 4.63 3.97 1yl5B1 ASP 243 HB2 -0.08 0.07 -0.59 -0.04 2.71 2.06 1yl5B1 ASP 243 HB3 -0.16 -0.01 0.16 -0.04 2.70 2.65 1yl5B1 LEU 244 H -0.23 0.10 -0.09 -0.55 8.37 7.61 1yl5B1 LEU 244 HA -0.19 0.07 0.54 -0.75 4.35 4.01 1yl5B1 LEU 244 HB2 -0.32 0.01 0.07 -0.04 1.64 1.36 1yl5B1 LEU 244 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.41 1yl5B1 LEU 244 HG -0.25 -0.02 -0.23 -0.04 1.64 1.10 1yl5B1 LEU 244 HD13 -0.55 -0.02 -0.07 -0.04 0.93 0.25 1yl5B1 LEU 244 HD23 -0.08 0.03 -0.21 -0.04 0.89 0.59 1yl5B1 HIS 245 H -0.17 0.23 0.14 -0.55 8.41 8.06 1yl5B1 HIS 245 HA 0.03 0.22 0.59 -0.75 4.63 4.71 1yl5B1 HIS 245 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1yl5B1 HIS 245 HB3 0.02 -0.00 0.05 -0.04 3.20 3.22 1yl5B1 HIS 245 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 1yl5B1 HIS 245 HE1 -0.00 -0.00 -0.11 -0.04 7.75 7.59