============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 2 1.040 -6.855 6.196 -7.880 -99.200 -91.000 TRP6 2 1.020 -5.432 4.379 -7.222 -99.200 -91.000 PHE 5 1.000 -4.661 4.081 -0.364 -99.200 -91.000 HIS 9 0.900 -1.131 4.341 2.211 -99.200 -91.000 PHE 27 1.000 6.841 7.243 2.286 -99.200 -91.000 PHE 35 1.000 5.934 1.018 0.523 -99.200 -91.000 TYR 37 0.840 3.526 -6.302 -7.873 -99.200 -91.000 PHE 62 1.000 -5.435 -8.150 -3.424 -99.200 -91.000 HIS 75 0.900 19.544 -1.112 4.527 -99.200 -91.000 TYR 76 0.840 14.464 2.694 5.253 -99.200 -91.000 HIS 96 0.900 -7.204 7.265 5.847 -99.200 -91.000 PHE 97 1.000 -2.790 -0.644 4.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z5fA19 ASP 2 H 0.14 0.28 0.10 -0.55 8.40 8.38 1z5fA19 ASP 2 HA 0.11 -0.03 0.21 -0.75 4.63 4.16 1z5fA19 ASP 2 HB2 0.06 0.03 0.11 -0.04 2.71 2.87 1z5fA19 ASP 2 HB3 0.05 -0.20 -0.01 -0.04 2.70 2.50 1z5fA19 TRP 3 H 0.27 0.15 0.04 -0.55 7.97 7.89 1z5fA19 TRP 3 HA 0.12 0.42 0.42 -0.75 4.62 4.83 1z5fA19 TRP 3 HB2 0.02 0.05 0.02 -0.04 3.23 3.27 1z5fA19 TRP 3 HB3 0.03 -0.10 0.09 -0.04 3.23 3.21 1z5fA19 TRP 3 HD1 0.03 -0.03 -0.06 -0.04 7.22 7.12 1z5fA19 TRP 3 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 1z5fA19 TRP 3 HE3 0.27 0.17 0.03 -0.04 7.59 8.02 1z5fA19 TRP 3 HZ2 0.03 -0.06 0.01 -0.04 7.44 7.38 1z5fA19 TRP 3 HZ3 0.20 0.07 -0.15 -0.04 7.13 7.21 1z5fA19 TRP 3 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 1z5fA19 GLU 4 H -0.01 -0.01 -0.37 -0.55 8.60 7.66 1z5fA19 GLU 4 HA -0.63 0.14 0.37 -0.75 4.29 3.42 1z5fA19 GLU 4 HB2 -0.08 -0.10 0.12 -0.04 2.09 1.99 1z5fA19 GLU 4 HB3 -0.15 0.07 0.01 -0.04 1.99 1.88 1z5fA19 GLU 4 HG2 -0.07 0.04 0.02 -0.04 2.34 2.29 1z5fA19 GLU 4 HG3 -0.20 0.06 -0.00 -0.04 2.34 2.16 1z5fA19 THR 5 H -0.05 0.09 -0.01 -0.55 8.28 7.77 1z5fA19 THR 5 HA -0.08 0.05 0.43 -0.75 4.39 4.03 1z5fA19 THR 5 HB -0.02 0.01 0.15 -0.04 4.32 4.42 1z5fA19 THR 5 HG23 0.09 0.03 0.10 -0.04 1.22 1.41 1z5fA19 PHE 6 H 0.20 0.53 -0.15 -0.55 8.34 8.36 1z5fA19 PHE 6 HA 0.19 -0.06 0.34 -0.75 4.62 4.34 1z5fA19 PHE 6 HB2 0.15 -0.01 0.11 -0.04 3.15 3.35 1z5fA19 PHE 6 HB3 0.30 0.12 -0.00 -0.04 3.06 3.44 1z5fA19 PHE 6 HD2 0.26 0.08 -0.18 -0.04 7.28 7.41 1z5fA19 PHE 6 HE2 -0.25 -0.07 -0.23 -0.04 7.38 6.79 1z5fA19 PHE 6 HZ 0.01 0.01 -0.33 -0.04 7.32 6.97 1z5fA19 GLN 7 H -0.20 0.40 -0.96 -0.55 8.47 7.17 1z5fA19 GLN 7 HA -0.14 0.03 0.64 -0.75 4.36 4.13 1z5fA19 GLN 7 HB2 -2.36 0.07 0.15 -0.04 2.15 -0.03 1z5fA19 GLN 7 HB3 -0.78 0.07 0.20 -0.04 2.02 1.47 1z5fA19 GLN 7 HG2 -0.29 -0.01 -0.02 -0.04 2.40 2.05 1z5fA19 GLN 7 HG3 -0.25 -0.04 0.09 -0.04 2.39 2.15 1z5fA19 GLN 7 HE21 -0.61 0.05 -0.01 -0.04 6.97 6.37 1z5fA19 GLN 7 HE22 -0.33 -0.08 -0.02 -0.04 7.69 7.22 1z5fA19 LYS 8 H -0.15 0.49 0.10 -0.55 8.42 8.31 1z5fA19 LYS 8 HA -0.09 0.10 0.72 -0.75 4.32 4.31 1z5fA19 LYS 8 HB2 -0.10 -0.06 0.23 -0.04 1.87 1.90 1z5fA19 LYS 8 HB3 -0.08 -0.05 0.05 -0.04 1.79 1.67 1z5fA19 LYS 8 HG2 -0.19 0.21 -0.07 -0.04 1.46 1.37 1z5fA19 LYS 8 HG3 -0.12 -0.13 -0.09 -0.04 1.46 1.09 1z5fA19 LYS 8 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1z5fA19 LYS 8 HD3 -0.11 0.08 -0.07 -0.04 1.68 1.53 1z5fA19 LYS 8 HE2 -0.10 -0.04 -0.06 -0.04 2.99 2.74 1z5fA19 LYS 8 HE3 -0.11 -0.00 -0.05 -0.04 2.99 2.78 1z5fA19 LYS 9 H -0.09 0.41 0.18 -0.55 8.42 8.38 1z5fA19 LYS 9 HA 0.13 0.13 0.70 -0.75 4.32 4.52 1z5fA19 LYS 9 HB2 -0.14 0.04 0.00 -0.04 1.87 1.74 1z5fA19 LYS 9 HB3 -0.25 -0.05 0.05 -0.04 1.79 1.50 1z5fA19 LYS 9 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.30 1z5fA19 LYS 9 HG3 -0.16 -0.07 0.04 -0.04 1.46 1.23 1z5fA19 LYS 9 HD2 -0.29 0.04 -0.05 -0.04 1.69 1.36 1z5fA19 LYS 9 HD3 -0.22 0.02 -0.01 -0.04 1.68 1.44 1z5fA19 LYS 9 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 1z5fA19 LYS 9 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1z5fA19 HIS 10 H -0.17 0.14 -0.03 -0.55 8.41 7.81 1z5fA19 HIS 10 HA -0.31 0.22 0.70 -0.75 4.63 4.49 1z5fA19 HIS 10 HB2 -1.20 0.25 0.18 -0.04 3.26 2.45 1z5fA19 HIS 10 HB3 -0.89 -0.07 0.05 -0.04 3.20 2.25 1z5fA19 HIS 10 HD2 -0.55 0.06 0.01 -0.04 6.97 6.44 1z5fA19 HIS 10 HE1 0.04 -0.01 0.04 -0.04 7.75 7.76 1z5fA19 LEU 11 H -0.03 0.12 -0.58 -0.55 8.37 7.34 1z5fA19 LEU 11 HA 0.07 -0.07 1.04 -0.75 4.35 4.64 1z5fA19 LEU 11 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1z5fA19 LEU 11 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 1z5fA19 LEU 11 HG 0.08 0.15 0.19 -0.04 1.64 2.03 1z5fA19 LEU 11 HD13 0.05 0.07 -0.25 -0.04 0.93 0.76 1z5fA19 LEU 11 HD23 0.29 -0.02 -0.03 -0.04 0.89 1.09 1z5fA19 THR 12 H 0.08 0.40 0.26 -0.55 8.28 8.47 1z5fA19 THR 12 HA -0.01 0.25 0.76 -0.75 4.39 4.63 1z5fA19 THR 12 HB -0.22 0.14 -0.14 -0.04 4.32 4.05 1z5fA19 THR 12 HG23 -0.03 0.06 -0.12 -0.04 1.22 1.10 1z5fA19 ASP 13 H 0.01 0.11 0.12 -0.55 8.40 8.08 1z5fA19 ASP 13 HA 0.13 0.25 0.88 -0.75 4.63 5.14 1z5fA19 ASP 13 HB2 0.07 -0.01 0.19 -0.04 2.71 2.92 1z5fA19 ASP 13 HB3 0.03 0.06 -0.01 -0.04 2.70 2.75 1z5fA19 THR 14 H 0.11 0.18 -0.09 -0.55 8.28 7.94 1z5fA19 THR 14 HA -0.15 0.16 0.55 -0.75 4.39 4.18 1z5fA19 THR 14 HB -0.03 0.17 -0.27 -0.04 4.32 4.15 1z5fA19 THR 14 HG23 -0.10 -0.04 -0.39 -0.04 1.22 0.65 1z5fA19 LYS 15 H -0.55 0.21 0.07 -0.55 8.42 7.59 1z5fA19 LYS 15 HA -0.30 0.14 0.39 -0.75 4.32 3.79 1z5fA19 LYS 15 HB2 -0.18 0.03 -0.04 -0.04 1.87 1.65 1z5fA19 LYS 15 HB3 -0.43 0.05 0.03 -0.04 1.79 1.39 1z5fA19 LYS 15 HG2 -0.41 -0.01 0.08 -0.04 1.46 1.08 1z5fA19 LYS 15 HG3 -0.21 -0.04 -0.00 -0.04 1.46 1.16 1z5fA19 LYS 15 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.53 1z5fA19 LYS 15 HD3 -0.11 0.02 -0.08 -0.04 1.68 1.47 1z5fA19 LYS 15 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1z5fA19 LYS 15 HE3 -0.11 0.00 -0.04 -0.04 2.99 2.80 1z5fA19 LYS 16 H -0.18 0.00 -0.44 -0.55 8.42 7.25 1z5fA19 LYS 16 HA -0.09 0.20 0.79 -0.75 4.32 4.47 1z5fA19 LYS 16 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.81 1z5fA19 LYS 16 HB3 -0.06 0.05 0.10 -0.04 1.79 1.84 1z5fA19 LYS 16 HG2 -0.06 0.07 -0.10 -0.04 1.46 1.33 1z5fA19 LYS 16 HG3 -0.10 -0.14 -0.45 -0.04 1.46 0.72 1z5fA19 LYS 16 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.56 1z5fA19 LYS 16 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.50 1z5fA19 LYS 16 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 1z5fA19 LYS 16 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1z5fA19 VAL 17 H -0.17 0.22 -0.34 -0.55 8.24 7.40 1z5fA19 VAL 17 HA -0.16 0.02 0.24 -0.75 4.13 3.47 1z5fA19 VAL 17 HB -0.41 -0.05 -0.06 -0.04 2.12 1.56 1z5fA19 VAL 17 HG13 -0.40 0.03 -0.06 -0.04 0.97 0.51 1z5fA19 VAL 17 HG23 -0.45 -0.02 -0.26 -0.04 0.95 0.18 1z5fA19 LYS 18 H -0.15 0.16 0.01 -0.55 8.42 7.89 1z5fA19 LYS 18 HA -0.05 0.29 0.75 -0.75 4.32 4.55 1z5fA19 LYS 18 HB2 -0.03 -0.06 0.19 -0.04 1.87 1.94 1z5fA19 LYS 18 HB3 -0.04 0.13 0.08 -0.04 1.79 1.92 1z5fA19 LYS 18 HG2 -0.08 0.02 0.10 -0.04 1.46 1.46 1z5fA19 LYS 18 HG3 -0.07 -0.16 0.09 -0.04 1.46 1.28 1z5fA19 LYS 18 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1z5fA19 LYS 18 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 1z5fA19 LYS 18 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 1z5fA19 LYS 18 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1z5fA19 CYS 19 H -0.11 0.49 -0.54 -0.55 8.50 7.79 1z5fA19 CYS 19 HA -0.23 0.05 0.04 -0.75 4.58 3.69 1z5fA19 CYS 19 HB2 0.02 0.04 -0.18 -0.04 2.97 2.80 1z5fA19 CYS 19 HB3 -0.27 0.04 -0.25 -0.04 2.97 2.45 1z5fA19 ASP 20 H 0.06 0.03 -0.85 -0.55 8.40 7.09 1z5fA19 ASP 20 HA 0.37 0.12 0.31 -0.75 4.63 4.67 1z5fA19 ASP 20 HB2 0.13 0.01 0.07 -0.04 2.71 2.88 1z5fA19 ASP 20 HB3 0.05 -0.04 0.05 -0.04 2.70 2.71 1z5fA19 VAL 21 H -0.01 0.69 -0.05 -0.55 8.24 8.31 1z5fA19 VAL 21 HA 0.03 0.19 0.79 -0.75 4.13 4.39 1z5fA19 VAL 21 HB -0.01 0.01 -0.02 -0.04 2.12 2.05 1z5fA19 VAL 21 HG13 0.02 0.00 -0.01 -0.04 0.97 0.93 1z5fA19 VAL 21 HG23 0.00 0.03 -0.02 -0.04 0.95 0.91 1z5fA19 GLU 22 H -0.09 0.45 -0.13 -0.55 8.60 8.28 1z5fA19 GLU 22 HA 0.02 0.08 0.29 -0.75 4.29 3.92 1z5fA19 GLU 22 HB2 -0.23 -0.15 -0.39 -0.04 2.09 1.27 1z5fA19 GLU 22 HB3 -0.26 0.05 -0.19 -0.04 1.99 1.56 1z5fA19 GLU 22 HG2 -0.01 0.13 0.03 -0.04 2.34 2.45 1z5fA19 GLU 22 HG3 -0.19 -0.07 -0.05 -0.04 2.34 1.99 1z5fA19 MET 23 H -0.13 -0.06 -1.41 -0.55 8.47 6.32 1z5fA19 MET 23 HA -0.47 0.16 0.75 -0.75 4.52 4.21 1z5fA19 MET 23 HB2 -0.77 0.14 -0.11 -0.04 2.15 1.37 1z5fA19 MET 23 HB3 -0.62 -0.07 -0.20 -0.04 2.03 1.10 1z5fA19 MET 23 HG2 -0.50 -0.21 -0.63 -0.04 2.63 1.26 1z5fA19 MET 23 HG3 -1.32 -0.08 -0.31 -0.04 2.56 0.81 1z5fA19 MET 23 HE3 -0.40 -0.02 -0.51 -0.04 2.10 1.12 1z5fA19 ALA 24 H 0.02 0.32 -0.07 -0.55 8.40 8.13 1z5fA19 ALA 24 HA 0.12 0.01 0.56 -0.75 4.34 4.28 1z5fA19 ALA 24 HB3 0.11 0.01 0.24 -0.04 1.41 1.73 1z5fA19 LYS 25 H 0.11 0.06 -0.83 -0.55 8.42 7.22 1z5fA19 LYS 25 HA 0.06 0.06 0.33 -0.75 4.32 4.02 1z5fA19 LYS 25 HB2 0.27 0.09 -0.06 -0.04 1.87 2.12 1z5fA19 LYS 25 HB3 0.08 -0.37 0.17 -0.04 1.79 1.63 1z5fA19 LYS 25 HG2 0.04 -0.08 0.04 -0.04 1.46 1.43 1z5fA19 LYS 25 HG3 0.06 0.02 0.04 -0.04 1.46 1.53 1z5fA19 LYS 25 HD2 0.05 -0.15 -0.37 -0.04 1.69 1.19 1z5fA19 LYS 25 HD3 0.23 0.02 -0.03 -0.04 1.68 1.86 1z5fA19 LYS 25 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1z5fA19 LYS 25 HE3 0.10 0.09 -0.04 -0.04 2.99 3.10 1z5fA19 ALA 26 H 0.02 0.10 0.16 -0.55 8.40 8.13 1z5fA19 ALA 26 HA 0.02 0.28 0.80 -0.75 4.34 4.69 1z5fA19 ALA 26 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1z5fA19 LEU 27 H -0.06 -0.01 0.02 -0.55 8.37 7.77 1z5fA19 LEU 27 HA -0.14 0.21 0.64 -0.75 4.35 4.31 1z5fA19 LEU 27 HB2 -0.30 0.03 0.12 -0.04 1.64 1.44 1z5fA19 LEU 27 HB3 -0.18 -0.05 0.05 -0.04 1.64 1.42 1z5fA19 LEU 27 HG -0.41 -0.09 -0.11 -0.04 1.64 0.99 1z5fA19 LEU 27 HD13 -1.52 0.02 -0.22 -0.04 0.93 -0.83 1z5fA19 LEU 27 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.64 1z5fA19 PHE 28 H 0.04 -0.10 -0.56 -0.55 8.34 7.16 1z5fA19 PHE 28 HA -0.03 0.22 0.83 -0.75 4.62 4.88 1z5fA19 PHE 28 HB2 -0.03 -0.04 -0.03 -0.04 3.15 3.01 1z5fA19 PHE 28 HB3 -0.04 -0.08 0.00 -0.04 3.06 2.91 1z5fA19 PHE 28 HD2 -0.05 -0.09 -0.08 -0.04 7.28 7.02 1z5fA19 PHE 28 HE2 -0.09 -0.03 0.02 -0.04 7.38 7.24 1z5fA19 PHE 28 HZ -0.16 0.08 0.04 -0.04 7.32 7.25 1z5fA19 ASP 29 H 0.14 0.07 -0.19 -0.55 8.40 7.88 1z5fA19 ASP 29 HA 0.07 0.07 0.27 -0.75 4.63 4.29 1z5fA19 ASP 29 HB2 0.07 0.14 0.27 -0.04 2.71 3.14 1z5fA19 ASP 29 HB3 0.05 -0.06 0.10 -0.04 2.70 2.74 1z5fA19 CYS 30 H 0.13 0.38 0.04 -0.55 8.50 8.50 1z5fA19 CYS 30 HA 0.21 -0.13 -0.02 -0.75 4.58 3.88 1z5fA19 CYS 30 HB2 0.12 -0.10 -0.11 -0.04 2.97 2.85 1z5fA19 CYS 30 HB3 0.10 0.18 0.09 -0.04 2.97 3.30 1z5fA19 LYS 31 H 0.06 -0.03 -0.28 -0.55 8.42 7.62 1z5fA19 LYS 31 HA 0.08 0.15 0.28 -0.75 4.32 4.08 1z5fA19 LYS 31 HB2 -0.04 -0.01 0.04 -0.04 1.87 1.82 1z5fA19 LYS 31 HB3 0.04 -0.08 0.21 -0.04 1.79 1.92 1z5fA19 LYS 31 HG2 0.15 -0.10 -0.11 -0.04 1.46 1.35 1z5fA19 LYS 31 HG3 0.16 -0.01 0.06 -0.04 1.46 1.63 1z5fA19 LYS 31 HD2 0.10 0.07 -0.07 -0.04 1.69 1.75 1z5fA19 LYS 31 HD3 0.16 0.12 0.09 -0.04 1.68 2.02 1z5fA19 LYS 31 HE2 0.08 -0.02 0.05 -0.04 2.99 3.05 1z5fA19 LYS 31 HE3 0.08 -0.03 0.08 -0.04 2.99 3.09 1z5fA19 LYS 32 H 0.04 -0.02 0.17 -0.55 8.42 8.05 1z5fA19 LYS 32 HA 0.13 0.23 0.79 -0.75 4.32 4.71 1z5fA19 LYS 32 HB2 0.05 0.10 -0.02 -0.04 1.87 1.96 1z5fA19 LYS 32 HB3 0.04 -0.05 0.07 -0.04 1.79 1.80 1z5fA19 LYS 32 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 1z5fA19 LYS 32 HG3 0.04 -0.02 0.04 -0.04 1.46 1.47 1z5fA19 LYS 32 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1z5fA19 LYS 32 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1z5fA19 LYS 32 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1z5fA19 LYS 32 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 1z5fA19 THR 33 H 0.00 0.01 0.24 -0.55 8.28 7.98 1z5fA19 THR 33 HA -0.00 0.34 0.87 -0.75 4.39 4.84 1z5fA19 THR 33 HB 0.01 0.05 -0.01 -0.04 4.32 4.32 1z5fA19 THR 33 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 1z5fA19 ASN 34 H -0.10 0.50 0.31 -0.55 8.53 8.70 1z5fA19 ASN 34 HA -0.28 0.11 0.63 -0.75 4.76 4.46 1z5fA19 ASN 34 HB2 -0.41 0.04 -0.32 -0.04 2.88 2.15 1z5fA19 ASN 34 HB3 -0.33 -0.14 -0.09 -0.04 2.79 2.19 1z5fA19 ASN 34 HD21 -0.44 0.04 0.05 -0.04 7.03 6.64 1z5fA19 ASN 34 HD22 -0.65 -0.02 0.07 -0.04 7.74 7.09 1z5fA19 THR 35 H -0.63 0.25 0.21 -0.55 8.28 7.57 1z5fA19 THR 35 HA -0.24 0.21 1.00 -0.75 4.39 4.60 1z5fA19 THR 35 HB -0.32 -0.04 0.02 -0.04 4.32 3.94 1z5fA19 THR 35 HG23 -0.21 0.02 -0.02 -0.04 1.22 0.97 1z5fA19 PHE 36 H 0.09 0.47 0.25 -0.55 8.34 8.60 1z5fA19 PHE 36 HA -0.18 0.28 0.75 -0.75 4.62 4.71 1z5fA19 PHE 36 HB2 -0.06 -0.11 -0.18 -0.04 3.15 2.76 1z5fA19 PHE 36 HB3 -0.09 0.02 -0.38 -0.04 3.06 2.56 1z5fA19 PHE 36 HD2 -0.10 0.32 -0.21 -0.04 7.28 7.24 1z5fA19 PHE 36 HE2 -0.21 -0.03 -0.21 -0.04 7.38 6.89 1z5fA19 PHE 36 HZ -0.41 -0.02 -0.23 -0.04 7.32 6.62 1z5fA19 ILE 37 H 0.11 0.33 0.34 -0.55 8.25 8.49 1z5fA19 ILE 37 HA 0.10 0.13 0.95 -0.75 4.18 4.61 1z5fA19 ILE 37 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1z5fA19 ILE 37 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.27 1z5fA19 ILE 37 HG13 -0.13 0.00 -0.60 -0.04 1.21 0.44 1z5fA19 ILE 37 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 1z5fA19 ILE 37 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1z5fA19 TYR 38 H 0.23 0.41 0.19 -0.55 8.29 8.57 1z5fA19 TYR 38 HA 0.05 0.10 0.72 -0.75 4.56 4.67 1z5fA19 TYR 38 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.97 1z5fA19 TYR 38 HB3 0.08 0.26 0.28 -0.04 2.98 3.56 1z5fA19 TYR 38 HD2 0.03 -0.00 -0.17 -0.04 7.15 6.97 1z5fA19 TYR 38 HE2 0.02 0.08 -0.35 -0.04 6.85 6.56 1z5fA19 ALA 39 H -0.09 0.43 0.17 -0.55 8.40 8.36 1z5fA19 ALA 39 HA -0.20 0.07 0.62 -0.75 4.34 4.07 1z5fA19 ALA 39 HB3 0.03 0.02 -0.17 -0.04 1.41 1.25 1z5fA19 LEU 40 H -0.07 0.10 0.13 -0.55 8.37 7.98 1z5fA19 LEU 40 HA -0.02 0.27 0.73 -0.75 4.35 4.57 1z5fA19 LEU 40 HB2 -0.01 0.08 0.13 -0.04 1.64 1.79 1z5fA19 LEU 40 HB3 -0.05 0.03 0.12 -0.04 1.64 1.70 1z5fA19 LEU 40 HG 0.01 -0.29 0.01 -0.04 1.64 1.32 1z5fA19 LEU 40 HD13 0.02 0.05 -0.05 -0.04 0.93 0.92 1z5fA19 LEU 40 HD23 0.00 0.04 0.03 -0.04 0.89 0.93 1z5fA19 PRO 41 HA 0.27 0.12 0.35 -0.51 4.44 4.67 1z5fA19 PRO 41 HB2 0.11 -0.04 0.09 -0.04 2.28 2.41 1z5fA19 PRO 41 HB3 0.26 0.08 0.09 -0.04 2.02 2.41 1z5fA19 PRO 41 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 1z5fA19 PRO 41 HG3 0.12 0.12 0.12 -0.04 2.03 2.35 1z5fA19 PRO 41 HD2 0.04 0.06 0.26 -0.04 3.68 4.01 1z5fA19 PRO 41 HD3 0.07 0.30 0.26 -0.04 3.65 4.24 1z5fA19 GLY 42 H 0.05 0.13 -0.16 -0.55 8.43 7.90 1z5fA19 GLY 42 HA2 0.01 0.08 0.35 -0.51 4.01 3.93 1z5fA19 GLY 42 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 1z5fA19 ARG 43 H 0.01 0.09 -0.19 -0.55 8.46 7.82 1z5fA19 ARG 43 HA 0.01 0.06 0.37 -0.75 4.34 4.02 1z5fA19 ARG 43 HB2 0.03 0.04 0.12 -0.04 1.90 2.04 1z5fA19 ARG 43 HB3 0.08 0.03 0.04 -0.04 1.80 1.91 1z5fA19 ARG 43 HG2 0.03 0.04 0.03 -0.04 1.67 1.73 1z5fA19 ARG 43 HG3 0.02 -0.07 0.07 -0.04 1.67 1.64 1z5fA19 ARG 43 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1z5fA19 ARG 43 HD3 0.05 -0.07 0.07 -0.04 3.22 3.23 1z5fA19 VAL 44 H -0.02 0.39 -0.41 -0.55 8.24 7.65 1z5fA19 VAL 44 HA -0.12 0.07 0.45 -0.75 4.13 3.77 1z5fA19 VAL 44 HB -0.07 0.02 0.15 -0.04 2.12 2.18 1z5fA19 VAL 44 HG13 -0.28 0.00 -0.14 -0.04 0.97 0.51 1z5fA19 VAL 44 HG23 0.09 0.02 -0.27 -0.04 0.95 0.76 1z5fA19 LYS 45 H -0.22 0.68 0.14 -0.55 8.42 8.47 1z5fA19 LYS 45 HA -0.49 0.06 0.40 -0.75 4.32 3.54 1z5fA19 LYS 45 HB2 -0.24 0.02 0.10 -0.04 1.87 1.71 1z5fA19 LYS 45 HB3 -0.35 -0.05 0.10 -0.04 1.79 1.45 1z5fA19 LYS 45 HG2 -0.08 0.18 0.17 -0.04 1.46 1.68 1z5fA19 LYS 45 HG3 -0.08 0.00 -0.20 -0.04 1.46 1.14 1z5fA19 LYS 45 HD2 0.05 -0.05 -0.16 -0.04 1.69 1.49 1z5fA19 LYS 45 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.50 1z5fA19 LYS 45 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1z5fA19 LYS 45 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 1z5fA19 ALA 46 H -0.11 0.31 -0.63 -0.55 8.40 7.43 1z5fA19 ALA 46 HA -0.07 0.05 0.60 -0.75 4.34 4.17 1z5fA19 ALA 46 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.37 1z5fA19 LEU 47 H -0.10 0.36 -0.38 -0.55 8.37 7.70 1z5fA19 LEU 47 HA -0.02 0.02 0.48 -0.75 4.35 4.08 1z5fA19 LEU 47 HB2 -0.12 0.17 0.21 -0.04 1.64 1.87 1z5fA19 LEU 47 HB3 -0.09 -0.09 0.08 -0.04 1.64 1.51 1z5fA19 LEU 47 HG 0.02 0.04 0.09 -0.04 1.64 1.75 1z5fA19 LEU 47 HD13 -0.18 -0.04 -0.04 -0.04 0.93 0.63 1z5fA19 LEU 47 HD23 0.10 -0.03 0.07 -0.04 0.89 0.99 1z5fA19 CYS 48 H -0.11 0.16 -0.95 -0.55 8.50 7.04 1z5fA19 CYS 48 HA -0.07 0.19 0.70 -0.75 4.58 4.64 1z5fA19 CYS 48 HB2 -0.18 0.12 -0.26 -0.04 2.97 2.60 1z5fA19 CYS 48 HB3 -0.12 -0.09 -0.10 -0.04 2.97 2.63 1z5fA19 LYS 49 H -0.06 0.30 -0.21 -0.55 8.42 7.89 1z5fA19 LYS 49 HA -0.05 0.05 0.60 -0.75 4.32 4.16 1z5fA19 LYS 49 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 1z5fA19 LYS 49 HB3 -0.05 0.02 0.21 -0.04 1.79 1.93 1z5fA19 LYS 49 HG2 -0.03 0.10 0.14 -0.04 1.46 1.63 1z5fA19 LYS 49 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.23 1z5fA19 LYS 49 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.59 1z5fA19 LYS 49 HD3 -0.02 0.09 0.14 -0.04 1.68 1.84 1z5fA19 LYS 49 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.89 1z5fA19 LYS 49 HE3 -0.01 0.03 0.02 -0.04 2.99 3.00 1z5fA19 ASN 50 H -0.03 0.14 0.25 -0.55 8.53 8.34 1z5fA19 ASN 50 HA -0.02 -0.04 0.37 -0.75 4.76 4.31 1z5fA19 ASN 50 HB2 -0.02 0.17 0.25 -0.04 2.88 3.24 1z5fA19 ASN 50 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.80 1z5fA19 ASN 50 HD21 -0.02 0.02 0.00 -0.04 7.03 6.98 1z5fA19 ASN 50 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 1z5fA19 ILE 51 H -0.04 0.21 -0.30 -0.55 8.25 7.57 1z5fA19 ILE 51 HA -0.03 0.04 0.60 -0.75 4.18 4.03 1z5fA19 ILE 51 HB -0.05 0.19 -0.09 -0.04 1.89 1.90 1z5fA19 ILE 51 HG12 -0.05 0.03 -0.56 -0.04 1.49 0.88 1z5fA19 ILE 51 HG13 -0.05 -0.07 -0.07 -0.04 1.21 0.97 1z5fA19 ILE 51 HG23 -0.04 0.06 -0.01 -0.04 0.93 0.90 1z5fA19 ILE 51 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1z5fA19 ARG 52 H -0.03 0.06 0.03 -0.55 8.46 7.97 1z5fA19 ARG 52 HA -0.03 0.15 0.76 -0.75 4.34 4.46 1z5fA19 ARG 52 HB2 -0.03 0.06 -0.00 -0.04 1.90 1.89 1z5fA19 ARG 52 HB3 -0.02 -0.18 0.14 -0.04 1.80 1.70 1z5fA19 ARG 52 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.51 1z5fA19 ARG 52 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.56 1z5fA19 ARG 52 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1z5fA19 ARG 52 HD3 -0.02 0.19 -0.34 -0.04 3.22 3.01 1z5fA19 ASP 53 H -0.02 0.05 0.02 -0.55 8.40 7.90 1z5fA19 ASP 53 HA -0.03 -0.13 0.26 -0.75 4.63 3.98 1z5fA19 ASP 53 HB2 -0.03 0.12 0.07 -0.04 2.71 2.84 1z5fA19 ASP 53 HB3 -0.03 -0.10 0.20 -0.04 2.70 2.74 1z5fA19 ASN 54 H -0.03 0.01 0.10 -0.55 8.53 8.06 1z5fA19 ASN 54 HA -0.05 0.21 0.32 -0.75 4.76 4.48 1z5fA19 ASN 54 HB2 -0.05 -0.02 0.15 -0.04 2.88 2.92 1z5fA19 ASN 54 HB3 -0.07 0.00 -0.04 -0.04 2.79 2.64 1z5fA19 ASN 54 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.87 1z5fA19 ASN 54 HD22 -0.07 0.02 -0.10 -0.04 7.74 7.56 1z5fA19 THR 55 H -0.06 0.38 0.40 -0.55 8.28 8.46 1z5fA19 THR 55 HA -0.04 0.08 0.73 -0.75 4.39 4.40 1z5fA19 THR 55 HB -0.04 0.03 -0.14 -0.04 4.32 4.14 1z5fA19 THR 55 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 1z5fA19 ASP 56 H -0.04 0.14 0.11 -0.55 8.40 8.06 1z5fA19 ASP 56 HA -0.05 0.10 0.60 -0.75 4.63 4.52 1z5fA19 ASP 56 HB2 -0.03 0.02 0.14 -0.04 2.71 2.79 1z5fA19 ASP 56 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.60 1z5fA19 VAL 57 H -0.04 0.50 0.41 -0.55 8.24 8.55 1z5fA19 VAL 57 HA -0.02 0.19 0.92 -0.75 4.13 4.46 1z5fA19 VAL 57 HB -0.02 0.03 0.09 -0.04 2.12 2.18 1z5fA19 VAL 57 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.75 1z5fA19 VAL 57 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.90 1z5fA19 LEU 58 H -0.00 0.22 0.19 -0.55 8.37 8.24 1z5fA19 LEU 58 HA 0.01 0.33 1.10 -0.75 4.35 5.04 1z5fA19 LEU 58 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.54 1z5fA19 LEU 58 HB3 0.03 0.12 0.02 -0.04 1.64 1.77 1z5fA19 LEU 58 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 1z5fA19 LEU 58 HD13 0.04 0.02 0.11 -0.04 0.93 1.07 1z5fA19 LEU 58 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1z5fA19 SER 59 H 0.07 0.31 0.29 -0.55 8.46 8.58 1z5fA19 SER 59 HA 0.11 0.07 0.37 -0.75 4.49 4.29 1z5fA19 SER 59 HB2 0.20 0.07 0.06 -0.04 3.95 4.24 1z5fA19 SER 59 HB3 0.21 -0.27 0.22 -0.04 3.93 4.05 1z5fA19 ARG 60 H 0.26 0.09 0.17 -0.55 8.46 8.43 1z5fA19 ARG 60 HA 0.06 0.15 0.47 -0.75 4.34 4.27 1z5fA19 ARG 60 HB2 0.09 -0.09 0.14 -0.04 1.90 1.99 1z5fA19 ARG 60 HB3 0.04 0.01 0.07 -0.04 1.80 1.88 1z5fA19 ARG 60 HG2 0.06 0.08 0.08 -0.04 1.67 1.85 1z5fA19 ARG 60 HG3 0.13 -0.02 0.14 -0.04 1.67 1.87 1z5fA19 ARG 60 HD2 0.06 0.05 0.04 -0.04 3.22 3.33 1z5fA19 ARG 60 HD3 0.07 -0.05 0.05 -0.04 3.22 3.25 1z5fA19 ASP 61 H 0.10 -0.03 -0.17 -0.55 8.40 7.75 1z5fA19 ASP 61 HA 0.02 0.22 0.72 -0.75 4.63 4.84 1z5fA19 ASP 61 HB2 -0.02 0.07 -0.17 -0.04 2.71 2.55 1z5fA19 ASP 61 HB3 -0.08 -0.13 0.11 -0.04 2.70 2.56 1z5fA19 ALA 62 H -0.17 0.21 0.14 -0.55 8.40 8.03 1z5fA19 ALA 62 HA 0.11 0.13 0.03 -0.75 4.34 3.85 1z5fA19 ALA 62 HB3 -0.01 0.00 -0.30 -0.04 1.41 1.06 1z5fA19 PHE 63 H 0.17 0.16 0.19 -0.55 8.34 8.30 1z5fA19 PHE 63 HA 0.06 0.08 0.71 -0.75 4.62 4.72 1z5fA19 PHE 63 HB2 0.08 0.06 -0.02 -0.04 3.15 3.23 1z5fA19 PHE 63 HB3 0.08 0.05 -0.08 -0.04 3.06 3.08 1z5fA19 PHE 63 HD2 0.05 -0.04 -0.18 -0.04 7.28 7.08 1z5fA19 PHE 63 HE2 0.02 -0.14 0.03 -0.04 7.38 7.25 1z5fA19 PHE 63 HZ 0.01 0.01 0.04 -0.04 7.32 7.34 1z5fA19 LEU 64 H 0.19 0.15 0.15 -0.55 8.37 8.32 1z5fA19 LEU 64 HA 0.11 0.24 0.52 -0.75 4.35 4.47 1z5fA19 LEU 64 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 1z5fA19 LEU 64 HB3 0.22 0.01 0.19 -0.04 1.64 2.02 1z5fA19 LEU 64 HG 0.05 -0.01 -0.15 -0.04 1.64 1.48 1z5fA19 LEU 64 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 1z5fA19 LEU 64 HD23 0.01 0.01 -0.27 -0.04 0.89 0.59 1z5fA19 LEU 65 H 0.11 0.45 0.45 -0.55 8.37 8.83 1z5fA19 LEU 65 HA 0.15 0.00 1.04 -0.75 4.35 4.79 1z5fA19 LEU 65 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 1z5fA19 LEU 65 HB3 0.08 0.19 0.36 -0.04 1.64 2.23 1z5fA19 LEU 65 HG 0.12 0.06 0.34 -0.04 1.64 2.13 1z5fA19 LEU 65 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1z5fA19 LEU 65 HD23 0.20 -0.07 -0.31 -0.04 0.89 0.67 1z5fA19 PRO 66 HA 0.02 0.10 0.51 -0.51 4.44 4.56 1z5fA19 PRO 66 HB2 -0.11 -0.06 -0.09 -0.04 2.28 1.98 1z5fA19 PRO 66 HB3 -0.08 0.21 0.00 -0.04 2.02 2.12 1z5fA19 PRO 66 HG2 -0.03 0.00 -0.11 -0.04 2.03 1.85 1z5fA19 PRO 66 HG3 -0.07 0.12 -0.04 -0.04 2.03 2.01 1z5fA19 PRO 66 HD2 0.16 0.15 -0.20 -0.04 3.68 3.75 1z5fA19 PRO 66 HD3 0.12 0.13 0.06 -0.04 3.65 3.91 1z5fA19 GLN 67 H 0.05 0.13 0.24 -0.55 8.47 8.35 1z5fA19 GLN 67 HA 0.16 0.15 0.93 -0.75 4.36 4.85 1z5fA19 GLN 67 HB2 0.04 0.00 0.18 -0.04 2.15 2.32 1z5fA19 GLN 67 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1z5fA19 GLN 67 HG2 0.04 0.08 -0.17 -0.04 2.40 2.31 1z5fA19 GLN 67 HG3 0.06 0.09 -0.27 -0.04 2.39 2.23 1z5fA19 GLN 67 HE21 0.06 0.05 -0.00 -0.04 6.97 7.04 1z5fA19 GLN 67 HE22 0.06 -0.07 -0.04 -0.04 7.69 7.59 1z5fA19 CYS 68 H 0.08 0.50 0.19 -0.55 8.50 8.73 1z5fA19 CYS 68 HA 0.02 0.15 0.73 -0.75 4.58 4.73 1z5fA19 CYS 68 HB2 -0.16 -0.02 -0.03 -0.04 2.97 2.72 1z5fA19 CYS 68 HB3 -0.25 -0.01 -0.19 -0.04 2.97 2.48 1z5fA19 ASP 69 H 0.06 0.31 0.27 -0.55 8.40 8.48 1z5fA19 ASP 69 HA 0.04 0.20 1.04 -0.75 4.63 5.16 1z5fA19 ASP 69 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1z5fA19 ASP 69 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 1z5fA19 ARG 70 H 0.08 0.47 0.27 -0.55 8.46 8.74 1z5fA19 ARG 70 HA -0.07 0.19 0.71 -0.75 4.34 4.42 1z5fA19 ARG 70 HB2 0.15 0.04 0.15 -0.04 1.90 2.19 1z5fA19 ARG 70 HB3 0.03 -0.06 0.15 -0.04 1.80 1.88 1z5fA19 ARG 70 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1z5fA19 ARG 70 HG3 -0.11 -0.14 0.10 -0.04 1.67 1.48 1z5fA19 ARG 70 HD2 -0.28 -0.15 -0.16 -0.04 3.22 2.59 1z5fA19 ARG 70 HD3 -0.54 -0.03 -0.13 -0.04 3.22 2.48 1z5fA19 ILE 71 H -0.11 0.23 0.20 -0.55 8.25 8.03 1z5fA19 ILE 71 HA -0.03 0.06 0.46 -0.75 4.18 3.92 1z5fA19 ILE 71 HB -0.03 0.19 -0.10 -0.04 1.89 1.91 1z5fA19 ILE 71 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1z5fA19 ILE 71 HG13 -0.03 -0.04 -0.27 -0.04 1.21 0.83 1z5fA19 ILE 71 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1z5fA19 ILE 71 HD13 -0.02 0.01 0.09 -0.04 0.88 0.92 1z5fA19 LYS 72 H -0.11 0.06 0.15 -0.55 8.42 7.97 1z5fA19 LYS 72 HA -0.02 0.19 0.90 -0.75 4.32 4.64 1z5fA19 LYS 72 HB2 -0.03 -0.00 -0.02 -0.04 1.87 1.78 1z5fA19 LYS 72 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 1z5fA19 LYS 72 HG2 0.03 -0.12 0.10 -0.04 1.46 1.43 1z5fA19 LYS 72 HG3 0.00 0.05 0.08 -0.04 1.46 1.56 1z5fA19 LYS 72 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.70 1z5fA19 LYS 72 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1z5fA19 LYS 72 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1z5fA19 LYS 72 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1z5fA19 LEU 73 H -0.00 0.06 0.12 -0.55 8.37 8.01 1z5fA19 LEU 73 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1z5fA19 LEU 73 HB2 0.07 -0.06 -0.51 -0.04 1.64 1.10 1z5fA19 LEU 73 HB3 -0.02 -0.09 -0.00 -0.04 1.64 1.49 1z5fA19 LEU 73 HG -0.02 0.04 0.10 -0.04 1.64 1.71 1z5fA19 LEU 73 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1z5fA19 LEU 73 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.73 1z5fA19 PRO 74 HA -0.03 0.16 0.53 -0.51 4.44 4.59 1z5fA19 PRO 74 HB2 -0.01 0.08 0.00 -0.04 2.28 2.31 1z5fA19 PRO 74 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 1z5fA19 PRO 74 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 1z5fA19 PRO 74 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1z5fA19 PRO 74 HD2 -0.03 0.06 0.20 -0.04 3.68 3.86 1z5fA19 PRO 74 HD3 -0.02 0.10 0.19 -0.04 3.65 3.88 1z5fA19 CYS 75 H -0.07 0.05 -0.06 -0.55 8.50 7.87 1z5fA19 CYS 75 HA -0.16 0.32 0.76 -0.75 4.58 4.75 1z5fA19 CYS 75 HB2 -0.00 0.01 -0.10 -0.04 2.97 2.83 1z5fA19 CYS 75 HB3 -0.01 -0.07 0.16 -0.04 2.97 3.00 1z5fA19 HIS 76 H -0.31 0.37 -0.20 -0.55 8.41 7.73 1z5fA19 HIS 76 HA -0.38 0.12 0.85 -0.75 4.63 4.46 1z5fA19 HIS 76 HB2 -0.15 -0.08 -0.15 -0.04 3.26 2.85 1z5fA19 HIS 76 HB3 -0.18 0.24 -0.10 -0.04 3.20 3.12 1z5fA19 HIS 76 HD2 -0.05 -0.06 -0.11 -0.04 6.97 6.71 1z5fA19 HIS 76 HE1 0.02 -0.04 0.07 -0.04 7.75 7.76 1z5fA19 TYR 77 H 0.20 0.13 0.07 -0.55 8.29 8.14 1z5fA19 TYR 77 HA -0.17 0.34 0.68 -0.75 4.56 4.66 1z5fA19 TYR 77 HB2 -0.04 -0.11 -0.27 -0.04 3.06 2.60 1z5fA19 TYR 77 HB3 -0.06 -0.06 -0.28 -0.04 2.98 2.55 1z5fA19 TYR 77 HD2 0.02 -0.04 -0.45 -0.04 7.15 6.64 1z5fA19 TYR 77 HE2 0.01 0.15 -0.33 -0.04 6.85 6.64 1z5fA19 LYS 78 H -0.01 0.51 0.30 -0.55 8.42 8.66 1z5fA19 LYS 78 HA -0.09 0.12 0.88 -0.75 4.32 4.47 1z5fA19 LYS 78 HB2 -0.09 0.08 0.06 -0.04 1.87 1.89 1z5fA19 LYS 78 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 1z5fA19 LYS 78 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.34 1z5fA19 LYS 78 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.37 1z5fA19 LYS 78 HD2 -0.02 0.18 -0.06 -0.04 1.69 1.75 1z5fA19 LYS 78 HD3 -0.02 -0.18 0.19 -0.04 1.68 1.63 1z5fA19 LYS 78 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1z5fA19 LYS 78 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1z5fA19 LEU 79 H -0.01 0.13 0.16 -0.55 8.37 8.10 1z5fA19 LEU 79 HA -0.01 0.12 0.69 -0.75 4.35 4.40 1z5fA19 LEU 79 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1z5fA19 LEU 79 HB3 -0.01 -0.00 0.17 -0.04 1.64 1.76 1z5fA19 LEU 79 HG -0.04 -0.03 0.02 -0.04 1.64 1.54 1z5fA19 LEU 79 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 1z5fA19 LEU 79 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.67 1z5fA19 SER 80 H 0.01 0.47 0.35 -0.55 8.46 8.74 1z5fA19 SER 80 HA 0.00 0.11 0.90 -0.75 4.49 4.75 1z5fA19 SER 80 HB2 0.00 0.00 -0.07 -0.04 3.95 3.84 1z5fA19 SER 80 HB3 0.01 0.07 0.06 -0.04 3.93 4.04 1z5fA19 SER 81 H 0.01 0.20 0.20 -0.55 8.46 8.32 1z5fA19 SER 81 HA 0.04 0.39 0.98 -0.75 4.49 5.14 1z5fA19 SER 81 HB2 -0.00 -0.07 -0.09 -0.04 3.95 3.74 1z5fA19 SER 81 HB3 0.02 0.07 -0.22 -0.04 3.93 3.76 1z5fA19 SER 82 H 0.05 0.38 0.34 -0.55 8.46 8.69 1z5fA19 SER 82 HA 0.03 0.05 0.52 -0.75 4.49 4.34 1z5fA19 SER 82 HB2 0.03 0.13 -0.18 -0.04 3.95 3.89 1z5fA19 SER 82 HB3 0.05 0.01 -0.11 -0.04 3.93 3.83 1z5fA19 THR 83 H 0.03 0.17 0.14 -0.55 8.28 8.07 1z5fA19 THR 83 HA 0.08 0.34 0.60 -0.75 4.39 4.65 1z5fA19 THR 83 HB 0.01 0.01 -0.08 -0.04 4.32 4.21 1z5fA19 THR 83 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1z5fA19 ASN 84 H 0.12 0.44 0.38 -0.55 8.53 8.93 1z5fA19 ASN 84 HA 0.06 0.12 0.69 -0.75 4.76 4.88 1z5fA19 ASN 84 HB2 0.07 0.02 0.17 -0.04 2.88 3.10 1z5fA19 ASN 84 HB3 0.06 0.07 -0.15 -0.04 2.79 2.73 1z5fA19 ASN 84 HD21 0.08 0.01 -0.04 -0.04 7.03 7.04 1z5fA19 ASN 84 HD22 0.11 -0.01 -0.01 -0.04 7.74 7.79 1z5fA19 THR 85 H 0.08 0.15 0.28 -0.55 8.28 8.24 1z5fA19 THR 85 HA 0.21 -0.11 0.37 -0.75 4.39 4.11 1z5fA19 THR 85 HB 0.07 0.26 0.08 -0.04 4.32 4.69 1z5fA19 THR 85 HG23 0.11 -0.10 -0.23 -0.04 1.22 0.96 1z5fA19 ILE 86 H 0.12 -0.03 0.28 -0.55 8.25 8.07 1z5fA19 ILE 86 HA 0.07 0.05 0.32 -0.75 4.18 3.87 1z5fA19 ILE 86 HB 0.29 0.19 0.17 -0.04 1.89 2.50 1z5fA19 ILE 86 HG12 0.13 0.04 -0.45 -0.04 1.49 1.16 1z5fA19 ILE 86 HG13 0.32 0.02 -0.15 -0.04 1.21 1.36 1z5fA19 ILE 86 HG23 0.21 0.02 -0.28 -0.04 0.93 0.83 1z5fA19 ILE 86 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.70 1z5fA19 CYS 87 H -0.12 0.31 0.00 -0.55 8.50 8.15 1z5fA19 CYS 87 HA -0.04 0.50 1.15 -0.75 4.58 5.45 1z5fA19 CYS 87 HB2 -0.10 -0.01 -0.00 -0.04 2.97 2.82 1z5fA19 CYS 87 HB3 -0.05 -0.02 0.08 -0.04 2.97 2.94 1z5fA19 ILE 88 H -0.05 0.53 0.31 -0.55 8.25 8.49 1z5fA19 ILE 88 HA -0.08 -0.13 0.94 -0.75 4.18 4.16 1z5fA19 ILE 88 HB 0.18 0.00 0.04 -0.04 1.89 2.07 1z5fA19 ILE 88 HG12 -0.07 -0.05 -0.45 -0.04 1.49 0.88 1z5fA19 ILE 88 HG13 -0.14 0.16 0.00 -0.04 1.21 1.20 1z5fA19 ILE 88 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 1z5fA19 ILE 88 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.64 1z5fA19 THR 89 H -0.06 0.57 0.32 -0.55 8.28 8.57 1z5fA19 THR 89 HA -0.07 0.41 0.88 -0.75 4.39 4.86 1z5fA19 THR 89 HB -0.03 -0.09 0.17 -0.04 4.32 4.33 1z5fA19 THR 89 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 1z5fA19 CYS 90 H -0.08 0.49 0.39 -0.55 8.50 8.76 1z5fA19 CYS 90 HA -0.13 0.08 0.95 -0.75 4.58 4.73 1z5fA19 CYS 90 HB2 -0.09 0.00 -0.11 -0.04 2.97 2.73 1z5fA19 CYS 90 HB3 -0.08 0.19 -0.07 -0.04 2.97 2.97 1z5fA19 VAL 91 H -0.08 0.51 0.20 -0.55 8.24 8.32 1z5fA19 VAL 91 HA -0.05 0.08 0.19 -0.75 4.13 3.61 1z5fA19 VAL 91 HB -0.03 -0.10 0.15 -0.04 2.12 2.09 1z5fA19 VAL 91 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.98 1z5fA19 VAL 91 HG23 -0.03 0.08 -0.00 -0.04 0.95 0.96 1z5fA19 ASN 92 H -0.03 -0.01 0.04 -0.55 8.53 7.98 1z5fA19 ASN 92 HA -0.03 0.11 0.00 -0.75 4.76 4.09 1z5fA19 ASN 92 HB2 -0.02 -0.11 0.02 -0.04 2.88 2.73 1z5fA19 ASN 92 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.77 1z5fA19 ASN 92 HD21 -0.02 0.14 -0.02 -0.04 7.03 7.09 1z5fA19 ASN 92 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.61 1z5fA19 GLN 93 H -0.06 -0.28 -0.73 -0.55 8.47 6.86 1z5fA19 GLN 93 HA -0.09 0.38 0.27 -0.75 4.36 4.16 1z5fA19 GLN 93 HB2 -0.09 -0.03 0.14 -0.04 2.15 2.13 1z5fA19 GLN 93 HB3 -0.06 0.19 0.26 -0.04 2.02 2.37 1z5fA19 GLN 93 HG2 -0.04 -0.04 -0.61 -0.04 2.40 1.66 1z5fA19 GLN 93 HG3 -0.06 -0.07 -0.28 -0.04 2.39 1.94 1z5fA19 GLN 93 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.86 1z5fA19 GLN 93 HE22 -0.02 -0.05 -0.09 -0.04 7.69 7.49 1z5fA19 LEU 94 H -0.10 0.06 -0.08 -0.55 8.37 7.71 1z5fA19 LEU 94 HA -0.32 0.28 0.77 -0.75 4.35 4.33 1z5fA19 LEU 94 HB2 -0.04 -0.13 -0.10 -0.04 1.64 1.33 1z5fA19 LEU 94 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 1z5fA19 LEU 94 HG -0.24 0.06 0.06 -0.04 1.64 1.48 1z5fA19 LEU 94 HD13 -0.11 0.00 -0.15 -0.04 0.93 0.63 1z5fA19 LEU 94 HD23 0.18 -0.04 -0.03 -0.04 0.89 0.96 1z5fA19 PRO 95 HA -0.21 0.13 0.55 -0.51 4.44 4.39 1z5fA19 PRO 95 HB2 -0.03 0.04 -0.14 -0.04 2.28 2.11 1z5fA19 PRO 95 HB3 -0.14 0.08 -0.08 -0.04 2.02 1.85 1z5fA19 PRO 95 HG2 -0.16 0.02 -0.01 -0.04 2.03 1.85 1z5fA19 PRO 95 HG3 -0.40 0.12 -0.13 -0.04 2.03 1.57 1z5fA19 PRO 95 HD2 -0.83 0.04 0.14 -0.04 3.68 2.98 1z5fA19 PRO 95 HD3 -0.47 0.24 -0.02 -0.04 3.65 3.37 1z5fA19 ILE 96 H -0.42 0.40 0.33 -0.55 8.25 8.01 1z5fA19 ILE 96 HA -0.40 0.16 0.60 -0.75 4.18 3.79 1z5fA19 ILE 96 HB 0.01 -0.06 -0.04 -0.04 1.89 1.76 1z5fA19 ILE 96 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 1z5fA19 ILE 96 HG13 -0.14 0.13 0.09 -0.04 1.21 1.26 1z5fA19 ILE 96 HG23 0.08 0.06 -0.42 -0.04 0.93 0.60 1z5fA19 ILE 96 HD13 0.06 0.00 -0.25 -0.04 0.88 0.65 1z5fA19 HIS 97 H -0.40 0.29 0.28 -0.55 8.41 8.04 1z5fA19 HIS 97 HA -0.05 0.22 1.00 -0.75 4.63 5.05 1z5fA19 HIS 97 HB2 -0.12 -0.04 0.03 -0.04 3.26 3.08 1z5fA19 HIS 97 HB3 -0.09 -0.05 -0.02 -0.04 3.20 3.00 1z5fA19 HIS 97 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 1z5fA19 HIS 97 HE1 0.04 0.03 -0.01 -0.04 7.75 7.77 1z5fA19 PHE 98 H 0.03 0.21 0.10 -0.55 8.34 8.12 1z5fA19 PHE 98 HA 0.07 0.08 0.80 -0.75 4.62 4.82 1z5fA19 PHE 98 HB2 -0.26 0.01 -0.02 -0.04 3.15 2.84 1z5fA19 PHE 98 HB3 -0.30 0.00 0.14 -0.04 3.06 2.87 1z5fA19 PHE 98 HD2 0.08 -0.03 -0.11 -0.04 7.28 7.18 1z5fA19 PHE 98 HE2 0.04 -0.06 -0.14 -0.04 7.38 7.17 1z5fA19 PHE 98 HZ 0.04 -0.09 -0.47 -0.04 7.32 6.76 1z5fA19 ALA 99 H -0.29 0.32 0.40 -0.55 8.40 8.27 1z5fA19 ALA 99 HA -0.13 -0.01 0.37 -0.75 4.34 3.82 1z5fA19 ALA 99 HB3 -0.19 -0.10 -0.06 -0.04 1.41 1.02 1z5fA19 GLY 100 H -0.64 0.21 0.15 -0.55 8.43 7.61 1z5fA19 GLY 100 HA2 -0.34 0.16 0.44 -0.51 4.01 3.76 1z5fA19 GLY 100 HA3 -0.18 0.01 0.30 -0.51 4.01 3.64 1z5fA19 VAL 101 H 0.04 0.15 0.13 -0.55 8.24 8.01 1z5fA19 VAL 101 HA 0.22 0.19 0.85 -0.75 4.13 4.64 1z5fA19 VAL 101 HB 0.14 0.03 0.07 -0.04 2.12 2.31 1z5fA19 VAL 101 HG13 0.25 0.00 -0.09 -0.04 0.97 1.09 1z5fA19 VAL 101 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.92 1z5fA19 GLY 102 H 0.11 0.31 0.20 -0.55 8.43 8.50 1z5fA19 GLY 102 HA2 0.06 -0.04 0.38 -0.51 4.01 3.90 1z5fA19 GLY 102 HA3 0.04 0.02 0.54 -0.51 4.01 4.10 1z5fA19 SER 103 H 0.01 0.38 0.12 -0.55 8.46 8.42 1z5fA19 SER 103 HA 0.00 -0.00 0.18 -0.75 4.49 3.91 1z5fA19 SER 103 HB2 0.01 -0.04 -0.16 -0.04 3.95 3.72 1z5fA19 SER 103 HB3 0.01 0.04 -0.07 -0.04 3.93 3.87 1z5fA19 CYS 104 H -0.03 0.15 -0.01 -0.55 8.50 8.06 1z5fA19 CYS 104 HA -0.03 0.23 0.80 -0.75 4.58 4.83 1z5fA19 CYS 104 HB2 -0.06 -0.02 0.00 -0.04 2.97 2.86 1z5fA19 CYS 104 HB3 -0.05 0.03 -0.03 -0.04 2.97 2.88 1z5fA19 PRO 105 HA -0.01 0.13 0.18 -0.51 4.44 4.23 1z5fA19 PRO 105 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1z5fA19 PRO 105 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1z5fA19 PRO 105 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1z5fA19 PRO 105 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 1z5fA19 PRO 105 HD2 -0.02 0.07 0.15 -0.04 3.68 3.83 1z5fA19 PRO 105 HD3 -0.01 0.20 0.15 -0.04 3.65 3.94