============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 3.344 5.636 -13.008 -99.200 -91.000 PHE 4 1.000 1.173 12.832 -3.298 -99.200 -91.000 TYR 9 0.840 -7.995 5.851 -4.355 -99.200 -91.000 TYR 16 0.840 -3.870 0.579 -0.762 -99.200 -91.000 HIS 19 0.900 -11.197 8.140 4.649 -99.200 -91.000 PHE 25 1.000 6.016 10.484 -3.071 -99.200 -91.000 HIS 41 0.900 4.355 -0.934 -9.064 -99.200 -91.000 TYR 74 0.840 -6.693 -14.684 1.105 -99.200 -91.000 TYR 79 0.840 -7.970 -0.007 -4.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z9vA16 HIS 1 H 0.23 0.00 0.11 -0.55 8.41 8.21 1z9vA16 HIS 1 HA 0.01 -0.10 0.22 -0.75 4.63 4.01 1z9vA16 HIS 1 HB2 0.03 0.10 0.14 -0.04 3.26 3.50 1z9vA16 HIS 1 HB3 -0.01 -0.11 -0.02 -0.04 3.20 3.01 1z9vA16 HIS 1 HD2 0.05 -0.00 0.04 -0.04 6.97 7.02 1z9vA16 HIS 1 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1z9vA16 MET 2 H 0.01 0.21 0.11 -0.55 8.47 8.24 1z9vA16 MET 2 HA -0.23 0.26 0.65 -0.75 4.52 4.45 1z9vA16 MET 2 HB2 0.07 -0.04 0.00 -0.04 2.15 2.14 1z9vA16 MET 2 HB3 -0.25 -0.04 -0.08 -0.04 2.03 1.63 1z9vA16 MET 2 HG2 0.31 -0.02 -0.07 -0.04 2.63 2.81 1z9vA16 MET 2 HG3 0.20 0.12 0.02 -0.04 2.56 2.87 1z9vA16 MET 2 HE3 0.09 -0.01 -0.05 -0.04 2.10 2.09 1z9vA16 THR 3 H -0.60 0.48 0.11 -0.55 8.28 7.71 1z9vA16 THR 3 HA -0.16 0.15 0.94 -0.75 4.39 4.56 1z9vA16 THR 3 HB -0.18 -0.06 0.15 -0.04 4.32 4.18 1z9vA16 THR 3 HG23 0.09 0.01 -0.11 -0.04 1.22 1.17 1z9vA16 PHE 4 H -0.02 0.17 0.09 -0.55 8.34 8.03 1z9vA16 PHE 4 HA -0.06 0.22 0.74 -0.75 4.62 4.76 1z9vA16 PHE 4 HB2 -0.04 0.00 0.00 -0.04 3.15 3.07 1z9vA16 PHE 4 HB3 -0.05 0.07 0.16 -0.04 3.06 3.21 1z9vA16 PHE 4 HD2 -0.10 0.16 0.03 -0.04 7.28 7.33 1z9vA16 PHE 4 HE2 -0.30 0.05 -0.05 -0.04 7.38 7.04 1z9vA16 PHE 4 HZ -0.59 0.03 -0.08 -0.04 7.32 6.64 1z9vA16 CYS 5 H 0.07 0.02 0.07 -0.55 8.50 8.11 1z9vA16 CYS 5 HA 0.07 0.11 0.56 -0.75 4.58 4.55 1z9vA16 CYS 5 HB2 -0.03 0.06 0.20 -0.04 2.97 3.16 1z9vA16 CYS 5 HB3 -0.04 -0.02 0.08 -0.04 2.97 2.96 1z9vA16 LEU 6 H 0.07 0.37 0.28 -0.55 8.37 8.55 1z9vA16 LEU 6 HA 0.11 0.20 0.64 -0.75 4.35 4.55 1z9vA16 LEU 6 HB2 -0.06 -0.08 0.08 -0.04 1.64 1.53 1z9vA16 LEU 6 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 1z9vA16 LEU 6 HG 0.02 0.57 0.25 -0.04 1.64 2.45 1z9vA16 LEU 6 HD13 0.06 -0.02 0.21 -0.04 0.93 1.15 1z9vA16 LEU 6 HD23 0.10 -0.08 0.03 -0.04 0.89 0.90 1z9vA16 GLU 7 H 0.09 0.18 0.10 -0.55 8.60 8.42 1z9vA16 GLU 7 HA 0.28 0.16 0.27 -0.75 4.29 4.24 1z9vA16 GLU 7 HB2 0.23 0.04 0.09 -0.04 2.09 2.40 1z9vA16 GLU 7 HB3 0.09 0.03 0.09 -0.04 1.99 2.15 1z9vA16 GLU 7 HG2 0.11 -0.06 0.17 -0.04 2.34 2.51 1z9vA16 GLU 7 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1z9vA16 THR 8 H 0.03 0.03 -0.76 -0.55 8.28 7.03 1z9vA16 THR 8 HA -0.04 0.12 0.35 -0.75 4.39 4.07 1z9vA16 THR 8 HB -0.23 0.16 -0.06 -0.04 4.32 4.14 1z9vA16 THR 8 HG23 -0.19 0.03 -0.04 -0.04 1.22 0.98 1z9vA16 TYR 9 H 0.09 0.37 -0.39 -0.55 8.29 7.81 1z9vA16 TYR 9 HA 0.00 0.17 0.32 -0.75 4.56 4.29 1z9vA16 TYR 9 HB2 -0.09 0.04 0.10 -0.04 3.06 3.07 1z9vA16 TYR 9 HB3 -0.10 0.31 -0.14 -0.04 2.98 3.00 1z9vA16 TYR 9 HD2 -0.04 0.12 0.05 -0.04 7.15 7.24 1z9vA16 TYR 9 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 1z9vA16 LEU 10 H 0.16 0.19 -0.43 -0.55 8.37 7.75 1z9vA16 LEU 10 HA 0.14 0.07 0.39 -0.75 4.35 4.20 1z9vA16 LEU 10 HB2 0.50 -0.06 0.09 -0.04 1.64 2.13 1z9vA16 LEU 10 HB3 0.14 0.14 0.12 -0.04 1.64 1.99 1z9vA16 LEU 10 HG 0.13 0.02 0.04 -0.04 1.64 1.78 1z9vA16 LEU 10 HD13 -0.23 -0.00 0.00 -0.04 0.93 0.66 1z9vA16 LEU 10 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1z9vA16 GLN 11 H 0.05 0.24 -0.32 -0.55 8.47 7.89 1z9vA16 GLN 11 HA 0.02 0.05 0.27 -0.75 4.36 3.95 1z9vA16 GLN 11 HB2 -0.03 0.19 0.12 -0.04 2.15 2.39 1z9vA16 GLN 11 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1z9vA16 GLN 11 HG2 0.02 0.19 0.10 -0.04 2.40 2.66 1z9vA16 GLN 11 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 1z9vA16 GLN 11 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1z9vA16 GLN 11 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 1z9vA16 GLN 12 H 0.02 0.09 -0.71 -0.55 8.47 7.33 1z9vA16 GLN 12 HA 0.01 0.17 0.76 -0.75 4.36 4.55 1z9vA16 GLN 12 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1z9vA16 GLN 12 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1z9vA16 GLN 12 HG2 -0.12 0.21 -0.06 -0.04 2.40 2.39 1z9vA16 GLN 12 HG3 -0.16 -0.07 -0.07 -0.04 2.39 2.05 1z9vA16 GLN 12 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1z9vA16 GLN 12 HE22 -0.07 -0.06 -0.09 -0.04 7.69 7.43 1z9vA16 SER 13 H 0.07 0.31 -0.52 -0.55 8.46 7.77 1z9vA16 SER 13 HA 0.07 0.00 0.31 -0.75 4.49 4.12 1z9vA16 SER 13 HB2 0.05 0.19 -0.06 -0.04 3.95 4.09 1z9vA16 SER 13 HB3 0.05 -0.06 0.19 -0.04 3.93 4.07 1z9vA16 GLY 14 H 0.15 0.55 -0.29 -0.55 8.43 8.30 1z9vA16 GLY 14 HA2 0.21 0.20 0.64 -0.51 4.01 4.55 1z9vA16 GLY 14 HA3 0.37 0.05 0.21 -0.51 4.01 4.12 1z9vA16 GLU 15 H 0.09 0.14 -0.14 -0.55 8.60 8.14 1z9vA16 GLU 15 HA -0.01 -0.08 0.30 -0.75 4.29 3.75 1z9vA16 GLU 15 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 1z9vA16 GLU 15 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 1z9vA16 GLU 15 HG2 0.13 -0.11 -0.13 -0.04 2.34 2.19 1z9vA16 GLU 15 HG3 0.10 -0.00 -0.12 -0.04 2.34 2.27 1z9vA16 TYR 16 H -0.17 0.02 0.17 -0.55 8.29 7.76 1z9vA16 TYR 16 HA -0.25 0.15 0.66 -0.75 4.56 4.38 1z9vA16 TYR 16 HB2 -1.05 0.17 -0.24 -0.04 3.06 1.89 1z9vA16 TYR 16 HB3 -0.67 -0.08 0.03 -0.04 2.98 2.21 1z9vA16 TYR 16 HD2 -0.26 0.01 0.01 -0.04 7.15 6.88 1z9vA16 TYR 16 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 1z9vA16 GLU 17 H -0.17 0.37 0.12 -0.55 8.60 8.38 1z9vA16 GLU 17 HA -0.21 0.39 0.74 -0.75 4.29 4.46 1z9vA16 GLU 17 HB2 -0.18 -0.26 0.07 -0.04 2.09 1.67 1z9vA16 GLU 17 HB3 -0.17 0.11 -0.08 -0.04 1.99 1.80 1z9vA16 GLU 17 HG2 -0.49 0.08 -0.16 -0.04 2.34 1.72 1z9vA16 GLU 17 HG3 -0.29 -0.08 -0.06 -0.04 2.34 1.87 1z9vA16 ILE 18 H -0.11 0.18 -0.02 -0.55 8.25 7.75 1z9vA16 ILE 18 HA -0.03 0.38 1.17 -0.75 4.18 4.95 1z9vA16 ILE 18 HB -0.04 -0.05 -0.15 -0.04 1.89 1.61 1z9vA16 ILE 18 HG12 0.03 0.05 0.12 -0.04 1.49 1.65 1z9vA16 ILE 18 HG13 0.02 0.00 0.01 -0.04 1.21 1.20 1z9vA16 ILE 18 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 1z9vA16 ILE 18 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1z9vA16 HIS 19 H -0.23 -0.04 -0.41 -0.55 8.41 7.18 1z9vA16 HIS 19 HA 0.01 -0.08 0.30 -0.75 4.63 4.10 1z9vA16 HIS 19 HB2 0.00 0.24 0.03 -0.04 3.26 3.49 1z9vA16 HIS 19 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 1z9vA16 HIS 19 HD2 0.02 -0.11 -0.08 -0.04 6.97 6.76 1z9vA16 HIS 19 HE1 0.02 0.07 -0.04 -0.04 7.75 7.75 1z9vA16 MET 20 H -0.01 0.08 0.06 -0.55 8.47 8.05 1z9vA16 MET 20 HA 0.03 0.20 0.50 -0.75 4.52 4.49 1z9vA16 MET 20 HB2 0.00 -0.04 -0.42 -0.04 2.15 1.65 1z9vA16 MET 20 HB3 -0.00 0.01 -0.02 -0.04 2.03 1.98 1z9vA16 MET 20 HG2 0.02 0.14 0.11 -0.04 2.63 2.86 1z9vA16 MET 20 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 1z9vA16 MET 20 HE3 0.01 0.04 0.07 -0.04 2.10 2.18 1z9vA16 LYS 21 H 0.01 0.20 0.13 -0.55 8.42 8.21 1z9vA16 LYS 21 HA 0.03 0.05 0.51 -0.75 4.32 4.16 1z9vA16 LYS 21 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1z9vA16 LYS 21 HB3 0.02 0.00 0.19 -0.04 1.79 1.97 1z9vA16 LYS 21 HG2 0.05 0.09 -0.15 -0.04 1.46 1.40 1z9vA16 LYS 21 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1z9vA16 LYS 21 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1z9vA16 LYS 21 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1z9vA16 LYS 21 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.73 1z9vA16 LYS 21 HE3 0.05 -0.00 -0.13 -0.04 2.99 2.87 1z9vA16 ARG 22 H 0.05 0.18 0.38 -0.55 8.46 8.52 1z9vA16 ARG 22 HA -0.00 -0.01 1.11 -0.75 4.34 4.68 1z9vA16 ARG 22 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 1z9vA16 ARG 22 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 1z9vA16 ARG 22 HG2 0.05 0.04 -0.01 -0.04 1.67 1.71 1z9vA16 ARG 22 HG3 0.00 0.07 -0.34 -0.04 1.67 1.37 1z9vA16 ARG 22 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.96 1z9vA16 ARG 22 HD3 0.05 -0.09 -0.71 -0.04 3.22 2.43 1z9vA16 ALA 23 H -0.03 0.03 -0.04 -0.55 8.40 7.81 1z9vA16 ALA 23 HA -0.15 0.12 0.63 -0.75 4.34 4.18 1z9vA16 ALA 23 HB3 0.14 0.09 0.08 -0.04 1.41 1.68 1z9vA16 GLY 24 H -0.61 0.75 0.20 -0.55 8.43 8.22 1z9vA16 GLY 24 HA2 -0.12 0.13 0.98 -0.51 4.01 4.49 1z9vA16 GLY 24 HA3 -0.21 0.02 0.30 -0.51 4.01 3.61 1z9vA16 PHE 25 H 0.06 0.66 0.26 -0.55 8.34 8.78 1z9vA16 PHE 25 HA -0.06 0.16 0.57 -0.75 4.62 4.54 1z9vA16 PHE 25 HB2 0.02 -0.05 0.31 -0.04 3.15 3.39 1z9vA16 PHE 25 HB3 0.04 0.05 0.13 -0.04 3.06 3.25 1z9vA16 PHE 25 HD2 0.09 0.12 0.09 -0.04 7.28 7.54 1z9vA16 PHE 25 HE2 0.19 0.08 0.00 -0.04 7.38 7.61 1z9vA16 PHE 25 HZ 0.19 0.02 -0.00 -0.04 7.32 7.49 1z9vA16 ARG 26 H 0.21 0.27 0.12 -0.55 8.46 8.50 1z9vA16 ARG 26 HA 0.07 0.19 0.35 -0.75 4.34 4.20 1z9vA16 ARG 26 HB2 0.10 -0.19 -0.39 -0.04 1.90 1.38 1z9vA16 ARG 26 HB3 0.11 0.45 0.05 -0.04 1.80 2.37 1z9vA16 ARG 26 HG2 0.10 -0.09 -0.03 -0.04 1.67 1.61 1z9vA16 ARG 26 HG3 0.06 0.09 -0.15 -0.04 1.67 1.62 1z9vA16 ARG 26 HD2 0.06 0.19 0.06 -0.04 3.22 3.49 1z9vA16 ARG 26 HD3 0.08 -0.04 0.02 -0.04 3.22 3.23 1z9vA16 GLU 27 H 0.02 0.06 -0.38 -0.55 8.60 7.76 1z9vA16 GLU 27 HA -0.18 0.20 0.30 -0.75 4.29 3.87 1z9vA16 GLU 27 HB2 0.02 -0.37 0.05 -0.04 2.09 1.75 1z9vA16 GLU 27 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 1z9vA16 GLU 27 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 1z9vA16 GLU 27 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 1z9vA16 CYS 28 H -0.08 0.22 -1.00 -0.55 8.50 7.10 1z9vA16 CYS 28 HA -0.10 0.01 0.29 -0.75 4.58 4.03 1z9vA16 CYS 28 HB2 -0.10 0.27 -0.09 -0.04 2.97 3.00 1z9vA16 CYS 28 HB3 0.01 0.15 -0.16 -0.04 2.97 2.93 1z9vA16 ALA 29 H -0.20 0.32 -0.31 -0.55 8.40 7.66 1z9vA16 ALA 29 HA -0.05 0.09 0.33 -0.75 4.34 3.96 1z9vA16 ALA 29 HB3 -0.29 0.04 0.06 -0.04 1.41 1.18 1z9vA16 ALA 30 H -0.62 0.11 -0.27 -0.55 8.40 7.06 1z9vA16 ALA 30 HA -0.23 0.07 0.27 -0.75 4.34 3.69 1z9vA16 ALA 30 HB3 -0.28 0.05 0.04 -0.04 1.41 1.17 1z9vA16 MET 31 H -0.18 0.63 -0.19 -0.55 8.47 8.19 1z9vA16 MET 31 HA -0.20 0.04 0.28 -0.75 4.52 3.89 1z9vA16 MET 31 HB2 -0.51 0.03 -0.02 -0.04 2.15 1.61 1z9vA16 MET 31 HB3 -0.31 -0.05 0.02 -0.04 2.03 1.64 1z9vA16 MET 31 HG2 -0.13 0.17 0.10 -0.04 2.63 2.73 1z9vA16 MET 31 HG3 -0.09 0.05 -0.15 -0.04 2.56 2.34 1z9vA16 MET 31 HE3 -0.99 0.01 -0.09 -0.04 2.10 0.99 1z9vA16 ILE 32 H -0.08 0.29 -0.42 -0.55 8.25 7.48 1z9vA16 ILE 32 HA 0.01 0.06 0.30 -0.75 4.18 3.79 1z9vA16 ILE 32 HB -0.03 0.19 0.13 -0.04 1.89 2.15 1z9vA16 ILE 32 HG12 0.05 -0.05 0.01 -0.04 1.49 1.47 1z9vA16 ILE 32 HG13 -0.01 0.25 0.11 -0.04 1.21 1.52 1z9vA16 ILE 32 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1z9vA16 ILE 32 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 1z9vA16 GLU 33 H -0.07 0.32 -0.28 -0.55 8.60 8.02 1z9vA16 GLU 33 HA -0.06 0.08 0.37 -0.75 4.29 3.93 1z9vA16 GLU 33 HB2 -0.03 0.10 0.10 -0.04 2.09 2.22 1z9vA16 GLU 33 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.93 1z9vA16 GLU 33 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.25 1z9vA16 GLU 33 HG3 -0.02 0.19 0.07 -0.04 2.34 2.53 1z9vA16 LYS 34 H -0.11 0.52 -0.15 -0.55 8.42 8.13 1z9vA16 LYS 34 HA -0.09 -0.10 0.24 -0.75 4.32 3.62 1z9vA16 LYS 34 HB2 -0.14 0.08 0.01 -0.04 1.87 1.77 1z9vA16 LYS 34 HB3 -0.09 -0.00 -0.26 -0.04 1.79 1.39 1z9vA16 LYS 34 HG2 -0.01 0.12 0.28 -0.04 1.46 1.81 1z9vA16 LYS 34 HG3 -0.05 0.02 0.01 -0.04 1.46 1.41 1z9vA16 LYS 34 HD2 -0.10 -0.09 -0.35 -0.04 1.69 1.10 1z9vA16 LYS 34 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1z9vA16 LYS 34 HE2 0.05 -0.07 0.11 -0.04 2.99 3.03 1z9vA16 LYS 34 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 1z9vA16 LYS 35 H -0.31 0.28 -0.73 -0.55 8.42 7.11 1z9vA16 LYS 35 HA -0.71 0.16 0.09 -0.75 4.32 3.10 1z9vA16 LYS 35 HB2 -0.82 -0.04 0.01 -0.04 1.87 0.98 1z9vA16 LYS 35 HB3 -0.27 0.14 0.03 -0.04 1.79 1.65 1z9vA16 LYS 35 HG2 -0.22 -0.00 -0.06 -0.04 1.46 1.13 1z9vA16 LYS 35 HG3 -0.46 0.07 0.08 -0.04 1.46 1.11 1z9vA16 LYS 35 HD2 -0.06 -0.06 0.00 -0.04 1.69 1.53 1z9vA16 LYS 35 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 1z9vA16 LYS 35 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1z9vA16 LYS 35 HE3 -0.02 0.09 0.03 -0.04 2.99 3.04 1z9vA16 ALA 36 H -0.16 0.46 -0.43 -0.55 8.40 7.72 1z9vA16 ALA 36 HA -0.09 0.03 0.39 -0.75 4.34 3.92 1z9vA16 ALA 36 HB3 -0.06 -0.04 0.10 -0.04 1.41 1.37 1z9vA16 ARG 37 H -0.10 0.15 -0.28 -0.55 8.46 7.69 1z9vA16 ARG 37 HA -0.08 0.13 0.42 -0.75 4.34 4.06 1z9vA16 ARG 37 HB2 -0.04 0.15 -0.15 -0.04 1.90 1.82 1z9vA16 ARG 37 HB3 -0.03 -0.15 0.09 -0.04 1.80 1.67 1z9vA16 ARG 37 HG2 -0.04 0.07 0.11 -0.04 1.67 1.77 1z9vA16 ARG 37 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 1z9vA16 ARG 37 HD2 -0.03 -0.05 -0.17 -0.04 3.22 2.93 1z9vA16 ARG 37 HD3 -0.07 0.03 -0.11 -0.04 3.22 3.02 1z9vA16 ARG 38 H -0.04 0.21 0.11 -0.55 8.46 8.19 1z9vA16 ARG 38 HA -0.04 0.37 0.83 -0.75 4.34 4.75 1z9vA16 ARG 38 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.83 1z9vA16 ARG 38 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.77 1z9vA16 ARG 38 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1z9vA16 ARG 38 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1z9vA16 ARG 38 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.11 1z9vA16 ARG 38 HD3 0.06 0.04 -0.07 -0.04 3.22 3.21 1z9vA16 VAL 39 H -0.02 0.55 0.29 -0.55 8.24 8.51 1z9vA16 VAL 39 HA 0.00 0.12 0.83 -0.75 4.13 4.33 1z9vA16 VAL 39 HB -0.03 -0.02 -0.20 -0.04 2.12 1.83 1z9vA16 VAL 39 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1z9vA16 VAL 39 HG23 -0.03 -0.02 -0.28 -0.04 0.95 0.58 1z9vA16 VAL 40 H 0.02 0.18 0.16 -0.55 8.24 8.05 1z9vA16 VAL 40 HA 0.05 0.67 1.06 -0.75 4.13 5.15 1z9vA16 VAL 40 HB 0.03 -0.00 -0.09 -0.04 2.12 2.01 1z9vA16 VAL 40 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1z9vA16 VAL 40 HG23 0.02 -0.03 -0.37 -0.04 0.95 0.54 1z9vA16 HIS 41 H 0.10 0.30 0.19 -0.55 8.41 8.46 1z9vA16 HIS 41 HA -0.02 0.17 0.88 -0.75 4.63 4.91 1z9vA16 HIS 41 HB2 -0.02 0.03 -0.17 -0.04 3.26 3.06 1z9vA16 HIS 41 HB3 -0.01 -0.07 0.05 -0.04 3.20 3.13 1z9vA16 HIS 41 HD2 -0.04 0.04 -0.08 -0.04 6.97 6.85 1z9vA16 HIS 41 HE1 -0.11 0.05 0.06 -0.04 7.75 7.70 1z9vA16 ILE 42 H -0.26 0.15 0.11 -0.55 8.25 7.70 1z9vA16 ILE 42 HA -0.03 0.42 0.93 -0.75 4.18 4.75 1z9vA16 ILE 42 HB -0.07 -0.02 0.04 -0.04 1.89 1.80 1z9vA16 ILE 42 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.35 1z9vA16 ILE 42 HG13 -0.03 0.06 -0.02 -0.04 1.21 1.17 1z9vA16 ILE 42 HG23 -0.15 0.00 0.02 -0.04 0.93 0.76 1z9vA16 ILE 42 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1z9vA16 LYS 43 H -0.01 0.41 0.39 -0.55 8.42 8.65 1z9vA16 LYS 43 HA 0.01 -0.03 0.47 -0.75 4.32 4.02 1z9vA16 LYS 43 HB2 -0.04 0.22 0.23 -0.04 1.87 2.23 1z9vA16 LYS 43 HB3 0.01 -0.02 0.20 -0.04 1.79 1.93 1z9vA16 LYS 43 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.45 1z9vA16 LYS 43 HG3 -0.04 -0.05 -0.15 -0.04 1.46 1.18 1z9vA16 LYS 43 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 1z9vA16 LYS 43 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1z9vA16 LYS 43 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1z9vA16 LYS 43 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1z9vA16 PRO 44 HA 0.14 0.11 0.39 -0.51 4.44 4.56 1z9vA16 PRO 44 HB2 0.06 -0.07 0.03 -0.04 2.28 2.25 1z9vA16 PRO 44 HB3 0.09 0.10 0.03 -0.04 2.02 2.20 1z9vA16 PRO 44 HG2 0.04 0.02 -0.08 -0.04 2.03 1.97 1z9vA16 PRO 44 HG3 0.05 0.04 -0.11 -0.04 2.03 1.96 1z9vA16 PRO 44 HD2 0.03 -0.01 0.15 -0.04 3.68 3.81 1z9vA16 PRO 44 HD3 0.05 0.33 -0.04 -0.04 3.65 3.95 1z9vA16 GLY 45 H 0.06 0.01 0.04 -0.55 8.43 8.00 1z9vA16 GLY 45 HA2 0.08 0.22 0.42 -0.51 4.01 4.22 1z9vA16 GLY 45 HA3 0.12 0.04 0.45 -0.51 4.01 4.10 1z9vA16 GLU 46 H 0.06 0.21 0.18 -0.55 8.60 8.50 1z9vA16 GLU 46 HA 0.05 0.52 1.03 -0.75 4.29 5.13 1z9vA16 GLU 46 HB2 -0.02 -0.15 -0.02 -0.04 2.09 1.86 1z9vA16 GLU 46 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1z9vA16 GLU 46 HG2 0.06 0.10 -0.12 -0.04 2.34 2.34 1z9vA16 GLU 46 HG3 -0.03 -0.04 -0.30 -0.04 2.34 1.93 1z9vA16 LYS 47 H 0.01 0.27 -0.17 -0.55 8.42 7.98 1z9vA16 LYS 47 HA -0.00 0.11 0.63 -0.75 4.32 4.31 1z9vA16 LYS 47 HB2 0.07 0.30 0.31 -0.04 1.87 2.51 1z9vA16 LYS 47 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 1z9vA16 LYS 47 HG2 0.04 0.12 -0.06 -0.04 1.46 1.52 1z9vA16 LYS 47 HG3 0.05 0.04 -0.50 -0.04 1.46 1.01 1z9vA16 LYS 47 HD2 0.11 0.25 -0.38 -0.04 1.69 1.62 1z9vA16 LYS 47 HD3 0.08 -0.14 -0.21 -0.04 1.68 1.37 1z9vA16 LYS 47 HE2 0.26 -0.08 -0.12 -0.04 2.99 3.02 1z9vA16 LYS 47 HE3 0.17 -0.31 -0.49 -0.04 2.99 2.32 1z9vA16 ILE 48 H -0.06 0.22 -0.19 -0.55 8.25 7.67 1z9vA16 ILE 48 HA -0.06 -0.06 0.82 -0.75 4.18 4.12 1z9vA16 ILE 48 HB -0.18 0.05 0.06 -0.04 1.89 1.78 1z9vA16 ILE 48 HG12 -0.18 -0.06 -0.02 -0.04 1.49 1.19 1z9vA16 ILE 48 HG13 -0.17 -0.04 0.01 -0.04 1.21 0.97 1z9vA16 ILE 48 HG23 -0.18 0.02 0.01 -0.04 0.93 0.74 1z9vA16 ILE 48 HD13 -0.56 0.07 -0.04 -0.04 0.88 0.31 1z9vA16 LEU 49 H -0.02 0.37 0.29 -0.55 8.37 8.46 1z9vA16 LEU 49 HA -0.01 0.22 0.23 -0.75 4.35 4.04 1z9vA16 LEU 49 HB2 -0.05 0.27 -0.03 -0.04 1.64 1.80 1z9vA16 LEU 49 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 1z9vA16 LEU 49 HG -0.05 -0.07 -0.18 -0.04 1.64 1.30 1z9vA16 LEU 49 HD13 -0.06 -0.06 -0.31 -0.04 0.93 0.46 1z9vA16 LEU 49 HD23 -0.12 0.04 -0.16 -0.04 0.89 0.61 1z9vA16 GLY 50 H -0.01 0.16 -0.97 -0.55 8.43 7.07 1z9vA16 GLY 50 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1z9vA16 GLY 50 HA3 0.00 0.11 0.55 -0.51 4.01 4.16 1z9vA16 ALA 51 H -0.03 0.36 -0.95 -0.55 8.40 7.24 1z9vA16 ALA 51 HA -0.02 0.10 0.83 -0.75 4.34 4.50 1z9vA16 ALA 51 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.30 1z9vA16 ARG 52 H -0.04 0.14 0.01 -0.55 8.46 8.02 1z9vA16 ARG 52 HA -0.13 0.06 0.32 -0.75 4.34 3.83 1z9vA16 ARG 52 HB2 -0.07 -0.00 0.06 -0.04 1.90 1.84 1z9vA16 ARG 52 HB3 -0.05 -0.00 0.15 -0.04 1.80 1.85 1z9vA16 ARG 52 HG2 -0.11 -0.00 -0.16 -0.04 1.67 1.36 1z9vA16 ARG 52 HG3 -0.17 -0.00 -0.08 -0.04 1.67 1.38 1z9vA16 ARG 52 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 1z9vA16 ARG 52 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1z9vA16 ILE 53 H -0.14 0.33 0.25 -0.55 8.25 8.15 1z9vA16 ILE 53 HA -0.08 0.16 0.78 -0.75 4.18 4.28 1z9vA16 ILE 53 HB -0.07 -0.08 -0.04 -0.04 1.89 1.65 1z9vA16 ILE 53 HG12 -0.05 0.16 -0.49 -0.04 1.49 1.07 1z9vA16 ILE 53 HG13 -0.03 -0.01 -0.13 -0.04 1.21 0.99 1z9vA16 ILE 53 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.67 1z9vA16 ILE 53 HD13 -0.03 0.07 -0.18 -0.04 0.88 0.70 1z9vA16 ILE 54 H -0.08 0.21 -0.01 -0.55 8.25 7.82 1z9vA16 ILE 54 HA -0.21 0.13 0.23 -0.75 4.18 3.58 1z9vA16 ILE 54 HB -0.03 0.05 0.02 -0.04 1.89 1.89 1z9vA16 ILE 54 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.29 1z9vA16 ILE 54 HG13 -0.08 -0.05 -0.06 -0.04 1.21 0.98 1z9vA16 ILE 54 HG23 0.05 0.01 -0.04 -0.04 0.93 0.90 1z9vA16 ILE 54 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 1z9vA16 GLY 55 H -0.05 0.04 -0.23 -0.55 8.43 7.65 1z9vA16 GLY 55 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 1z9vA16 GLY 55 HA3 -0.02 0.47 0.39 -0.51 4.01 4.33 1z9vA16 ILE 56 H -0.01 0.01 -0.52 -0.55 8.25 7.19 1z9vA16 ILE 56 HA 0.03 0.24 0.81 -0.75 4.18 4.51 1z9vA16 ILE 56 HB 0.03 -0.06 -0.04 -0.04 1.89 1.77 1z9vA16 ILE 56 HG12 0.05 0.07 -0.13 -0.04 1.49 1.43 1z9vA16 ILE 56 HG13 0.02 0.09 -0.46 -0.04 1.21 0.82 1z9vA16 ILE 56 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1z9vA16 ILE 56 HD13 0.07 -0.07 0.01 -0.04 0.88 0.85 1z9vA16 PRO 57 HA 0.01 0.06 0.48 -0.51 4.44 4.47 1z9vA16 PRO 57 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 1z9vA16 PRO 57 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1z9vA16 PRO 57 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1z9vA16 PRO 57 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 1z9vA16 PRO 57 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 1z9vA16 PRO 57 HD3 0.02 0.19 0.07 -0.04 3.65 3.89 1z9vA16 PRO 58 HA 0.01 0.40 0.69 -0.51 4.44 5.03 1z9vA16 PRO 58 HB2 -0.00 -0.19 -0.07 -0.04 2.28 1.98 1z9vA16 PRO 58 HB3 0.01 0.01 -0.38 -0.04 2.02 1.61 1z9vA16 PRO 58 HG2 0.01 0.04 -0.22 -0.04 2.03 1.82 1z9vA16 PRO 58 HG3 0.00 0.01 -0.03 -0.04 2.03 1.97 1z9vA16 PRO 58 HD2 0.01 0.04 0.08 -0.04 3.68 3.76 1z9vA16 PRO 58 HD3 0.00 0.20 0.37 -0.04 3.65 4.18 1z9vA16 VAL 59 H 0.00 0.06 0.22 -0.55 8.24 7.97 1z9vA16 VAL 59 HA 0.03 0.18 0.79 -0.75 4.13 4.37 1z9vA16 VAL 59 HB 0.04 -0.06 0.27 -0.04 2.12 2.33 1z9vA16 VAL 59 HG13 0.09 -0.01 -0.01 -0.04 0.97 1.01 1z9vA16 VAL 59 HG23 0.03 0.03 0.09 -0.04 0.95 1.06 1z9vA16 PRO 60 HA 0.02 0.06 0.11 -0.51 4.44 4.13 1z9vA16 PRO 60 HB2 0.02 -0.02 0.20 -0.04 2.28 2.44 1z9vA16 PRO 60 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1z9vA16 PRO 60 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 1z9vA16 PRO 60 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1z9vA16 PRO 60 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 1z9vA16 PRO 60 HD3 0.02 0.31 0.32 -0.04 3.65 4.26 1z9vA16 ILE 61 H 0.08 0.65 -0.24 -0.55 8.25 8.18 1z9vA16 ILE 61 HA 0.05 0.12 0.79 -0.75 4.18 4.39 1z9vA16 ILE 61 HB 0.23 0.39 0.17 -0.04 1.89 2.64 1z9vA16 ILE 61 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1z9vA16 ILE 61 HG13 0.08 -0.07 -0.18 -0.04 1.21 1.00 1z9vA16 ILE 61 HG23 0.04 -0.04 -0.00 -0.04 0.93 0.89 1z9vA16 ILE 61 HD13 0.08 -0.00 -0.01 -0.04 0.88 0.91 1z9vA16 GLY 62 H 0.04 0.17 0.10 -0.55 8.43 8.20 1z9vA16 GLY 62 HA2 0.07 0.08 0.64 -0.51 4.01 4.30 1z9vA16 GLY 62 HA3 0.05 0.13 0.65 -0.51 4.01 4.33 1z9vA16 ILE 63 H 0.04 0.74 0.16 -0.55 8.25 8.64 1z9vA16 ILE 63 HA 0.02 0.23 0.93 -0.75 4.18 4.61 1z9vA16 ILE 63 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 1z9vA16 ILE 63 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 1z9vA16 ILE 63 HG13 0.01 0.09 -0.09 -0.04 1.21 1.19 1z9vA16 ILE 63 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1z9vA16 ILE 63 HD13 0.02 -0.05 -0.09 -0.04 0.88 0.72 1z9vA16 ASP 64 H 0.01 0.29 -0.01 -0.55 8.40 8.15 1z9vA16 ASP 64 HA 0.02 0.07 0.82 -0.75 4.63 4.78 1z9vA16 ASP 64 HB2 0.01 0.05 -0.08 -0.04 2.71 2.65 1z9vA16 ASP 64 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1z9vA16 GLU 65 H 0.01 0.16 0.03 -0.55 8.60 8.26 1z9vA16 GLU 65 HA 0.01 0.07 0.52 -0.75 4.29 4.13 1z9vA16 GLU 65 HB2 0.01 0.25 0.22 -0.04 2.09 2.53 1z9vA16 GLU 65 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1z9vA16 GLU 65 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1z9vA16 GLU 65 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.27 1z9vA16 GLU 66 H 0.01 0.39 0.02 -0.55 8.60 8.47 1z9vA16 GLU 66 HA 0.01 0.19 0.61 -0.75 4.29 4.34 1z9vA16 GLU 66 HB2 0.01 0.10 -0.50 -0.04 2.09 1.65 1z9vA16 GLU 66 HB3 0.01 -0.02 -0.19 -0.04 1.99 1.75 1z9vA16 GLU 66 HG2 0.00 0.09 0.11 -0.04 2.34 2.51 1z9vA16 GLU 66 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 1z9vA16 ARG 67 H 0.01 0.10 0.17 -0.55 8.46 8.18 1z9vA16 ARG 67 HA 0.01 0.26 0.64 -0.75 4.34 4.50 1z9vA16 ARG 67 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1z9vA16 ARG 67 HB3 0.01 -0.08 0.14 -0.04 1.80 1.83 1z9vA16 ARG 67 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1z9vA16 ARG 67 HG3 0.01 0.04 -0.16 -0.04 1.67 1.52 1z9vA16 ARG 67 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1z9vA16 ARG 67 HD3 0.02 0.07 0.21 -0.04 3.22 3.47 1z9vA16 SER 68 H 0.01 -0.04 0.07 -0.55 8.46 7.95 1z9vA16 SER 68 HA 0.01 0.38 0.90 -0.75 4.49 5.02 1z9vA16 SER 68 HB2 0.00 0.10 0.06 -0.04 3.95 4.07 1z9vA16 SER 68 HB3 0.00 -0.12 0.09 -0.04 3.93 3.87 1z9vA16 THR 69 H 0.01 0.36 -1.13 -0.55 8.28 6.97 1z9vA16 THR 69 HA 0.01 0.14 0.62 -0.75 4.39 4.40 1z9vA16 THR 69 HB 0.01 -0.01 -0.17 -0.04 4.32 4.11 1z9vA16 THR 69 HG23 0.01 -0.00 0.06 -0.04 1.22 1.25 1z9vA16 VAL 70 H 0.01 0.08 0.12 -0.55 8.24 7.90 1z9vA16 VAL 70 HA 0.02 0.40 0.88 -0.75 4.13 4.67 1z9vA16 VAL 70 HB 0.02 0.06 0.05 -0.04 2.12 2.22 1z9vA16 VAL 70 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1z9vA16 VAL 70 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.81 1z9vA16 MET 71 H 0.03 0.19 0.34 -0.55 8.47 8.48 1z9vA16 MET 71 HA 0.02 -0.08 0.97 -0.75 4.52 4.68 1z9vA16 MET 71 HB2 0.02 0.14 0.27 -0.04 2.15 2.53 1z9vA16 MET 71 HB3 0.02 0.05 0.11 -0.04 2.03 2.17 1z9vA16 MET 71 HG2 0.03 -0.20 0.37 -0.04 2.63 2.78 1z9vA16 MET 71 HG3 0.03 0.16 0.11 -0.04 2.56 2.82 1z9vA16 MET 71 HE3 0.04 0.02 -0.04 -0.04 2.10 2.07 1z9vA16 ILE 72 H 0.03 0.16 0.08 -0.55 8.25 7.97 1z9vA16 ILE 72 HA 0.06 0.35 1.13 -0.75 4.18 4.95 1z9vA16 ILE 72 HB 0.04 0.01 -0.10 -0.04 1.89 1.80 1z9vA16 ILE 72 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.46 1z9vA16 ILE 72 HG13 0.12 -0.06 -0.13 -0.04 1.21 1.09 1z9vA16 ILE 72 HG23 0.03 -0.04 0.10 -0.04 0.93 0.98 1z9vA16 ILE 72 HD13 0.13 0.04 -0.11 -0.04 0.88 0.89 1z9vA16 PRO 73 HA 0.06 -0.05 0.88 -0.51 4.44 4.81 1z9vA16 PRO 73 HB2 0.03 -0.02 0.23 -0.04 2.28 2.48 1z9vA16 PRO 73 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1z9vA16 PRO 73 HG2 0.04 0.25 0.22 -0.04 2.03 2.50 1z9vA16 PRO 73 HG3 0.03 -0.04 0.01 -0.04 2.03 1.98 1z9vA16 PRO 73 HD2 0.05 0.07 0.10 -0.04 3.68 3.85 1z9vA16 PRO 73 HD3 0.04 0.22 -0.46 -0.04 3.65 3.40 1z9vA16 TYR 74 H 0.15 0.15 -0.27 -0.55 8.29 7.77 1z9vA16 TYR 74 HA 0.01 0.17 0.68 -0.75 4.56 4.67 1z9vA16 TYR 74 HB2 0.01 -0.04 -0.06 -0.04 3.06 2.92 1z9vA16 TYR 74 HB3 0.01 -0.07 0.11 -0.04 2.98 2.98 1z9vA16 TYR 74 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.05 1z9vA16 TYR 74 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.75 1z9vA16 THR 75 H -0.06 0.49 -0.18 -0.55 8.28 7.98 1z9vA16 THR 75 HA -0.01 0.52 1.22 -0.75 4.39 5.37 1z9vA16 THR 75 HB -0.01 -0.07 -0.05 -0.04 4.32 4.16 1z9vA16 THR 75 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 1z9vA16 LYS 76 H -0.04 -0.01 0.20 -0.55 8.42 8.02 1z9vA16 LYS 76 HA -0.10 0.32 0.99 -0.75 4.32 4.78 1z9vA16 LYS 76 HB2 -0.03 -0.14 0.26 -0.04 1.87 1.92 1z9vA16 LYS 76 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 1z9vA16 LYS 76 HG2 -0.20 0.10 -0.06 -0.04 1.46 1.25 1z9vA16 LYS 76 HG3 -0.14 -0.03 -0.14 -0.04 1.46 1.10 1z9vA16 LYS 76 HD2 0.01 -0.05 0.02 -0.04 1.69 1.64 1z9vA16 LYS 76 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1z9vA16 LYS 76 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.93 1z9vA16 LYS 76 HE3 0.17 -0.02 -0.04 -0.04 2.99 3.06 1z9vA16 PRO 77 HA 0.02 0.21 0.63 -0.51 4.44 4.79 1z9vA16 PRO 77 HB2 0.08 -0.13 0.12 -0.04 2.28 2.31 1z9vA16 PRO 77 HB3 0.04 0.07 -0.04 -0.04 2.02 2.04 1z9vA16 PRO 77 HG2 0.09 -0.13 0.01 -0.04 2.03 1.95 1z9vA16 PRO 77 HG3 0.05 0.07 -0.06 -0.04 2.03 2.04 1z9vA16 PRO 77 HD2 -0.02 0.13 -0.05 -0.04 3.68 3.70 1z9vA16 PRO 77 HD3 -0.04 0.47 -0.34 -0.04 3.65 3.70 1z9vA16 CYS 78 H 0.06 0.12 0.07 -0.55 8.50 8.21 1z9vA16 CYS 78 HA 0.03 0.19 0.65 -0.75 4.58 4.70 1z9vA16 CYS 78 HB2 0.04 -0.06 0.06 -0.04 2.97 2.97 1z9vA16 CYS 78 HB3 0.08 -0.07 0.06 -0.04 2.97 2.99 1z9vA16 TYR 79 H 0.13 -0.11 -0.36 -0.55 8.29 7.40 1z9vA16 TYR 79 HA -0.02 0.26 0.97 -0.75 4.56 5.02 1z9vA16 TYR 79 HB2 0.00 0.03 -0.19 -0.04 3.06 2.87 1z9vA16 TYR 79 HB3 0.01 -0.11 0.12 -0.04 2.98 2.95 1z9vA16 TYR 79 HD2 -0.13 -0.03 -0.10 -0.04 7.15 6.86 1z9vA16 TYR 79 HE2 -0.34 -0.07 -0.08 -0.04 6.85 6.31 1z9vA16 GLY 80 H 0.17 0.15 0.11 -0.55 8.43 8.32 1z9vA16 GLY 80 HA2 -0.08 0.11 0.36 -0.51 4.01 3.89 1z9vA16 GLY 80 HA3 -0.18 0.34 0.23 -0.51 4.01 3.89 1z9vA16 THR 81 H -0.06 0.86 0.41 -0.55 8.28 8.94 1z9vA16 THR 81 HA 0.01 0.08 0.94 -0.75 4.39 4.66 1z9vA16 THR 81 HB -0.05 -0.06 0.40 -0.04 4.32 4.57 1z9vA16 THR 81 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.20 1z9vA16 ALA 82 H 0.07 0.22 0.25 -0.55 8.40 8.38 1z9vA16 ALA 82 HA 0.06 0.18 0.88 -0.75 4.34 4.70 1z9vA16 ALA 82 HB3 0.21 -0.01 0.02 -0.04 1.41 1.59 1z9vA16 VAL 83 H 0.04 0.64 0.35 -0.55 8.24 8.72 1z9vA16 VAL 83 HA 0.04 0.19 1.02 -0.75 4.13 4.63 1z9vA16 VAL 83 HB 0.03 -0.05 -0.15 -0.04 2.12 1.91 1z9vA16 VAL 83 HG13 0.03 0.06 0.03 -0.04 0.97 1.04 1z9vA16 VAL 83 HG23 0.03 0.03 -0.21 -0.04 0.95 0.77 1z9vA16 VAL 84 H 0.04 0.24 0.31 -0.55 8.24 8.28 1z9vA16 VAL 84 HA 0.06 0.07 0.91 -0.75 4.13 4.41 1z9vA16 VAL 84 HB 0.06 -0.01 0.09 -0.04 2.12 2.22 1z9vA16 VAL 84 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.80 1z9vA16 VAL 84 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1z9vA16 GLU 85 H 0.04 0.58 0.22 -0.55 8.60 8.89 1z9vA16 GLU 85 HA 0.02 0.42 0.77 -0.75 4.29 4.74 1z9vA16 GLU 85 HB2 0.01 -0.05 -0.32 -0.04 2.09 1.69 1z9vA16 GLU 85 HB3 0.00 -0.07 -0.10 -0.04 1.99 1.78 1z9vA16 GLU 85 HG2 0.00 0.10 -0.42 -0.04 2.34 1.97 1z9vA16 GLU 85 HG3 0.01 -0.03 -0.50 -0.04 2.34 1.77 1z9vA16 LEU 86 H 0.01 0.68 0.35 -0.55 8.37 8.87 1z9vA16 LEU 86 HA 0.01 0.04 1.02 -0.75 4.35 4.66 1z9vA16 LEU 86 HB2 0.02 -0.00 0.05 -0.04 1.64 1.66 1z9vA16 LEU 86 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 1z9vA16 LEU 86 HG 0.01 -0.32 0.06 -0.04 1.64 1.34 1z9vA16 LEU 86 HD13 0.02 0.00 0.09 -0.04 0.93 1.00 1z9vA16 LEU 86 HD23 0.01 0.03 -0.15 -0.04 0.89 0.73 1z9vA16 PRO 87 HA -0.01 0.17 0.58 -0.51 4.44 4.68 1z9vA16 PRO 87 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1z9vA16 PRO 87 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1z9vA16 PRO 87 HG2 -0.01 0.03 0.03 -0.04 2.03 2.05 1z9vA16 PRO 87 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1z9vA16 PRO 87 HD2 -0.00 0.08 0.31 -0.04 3.68 4.04 1z9vA16 PRO 87 HD3 -0.01 0.05 0.33 -0.04 3.65 3.97 1z9vA16 VAL 88 H 0.00 0.02 -0.33 -0.55 8.24 7.38 1z9vA16 VAL 88 HA -0.00 0.16 0.71 -0.75 4.13 4.24 1z9vA16 VAL 88 HB 0.00 0.01 0.00 -0.04 2.12 2.10 1z9vA16 VAL 88 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 1z9vA16 VAL 88 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1z9vA16 ASP 89 H 0.00 0.11 0.15 -0.55 8.40 8.12 1z9vA16 ASP 89 HA 0.00 0.18 0.45 -0.75 4.63 4.51 1z9vA16 ASP 89 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1z9vA16 ASP 89 HB3 0.00 -0.02 0.13 -0.04 2.70 2.77 1z9vA16 PRO 90 HA 0.01 0.10 0.38 -0.51 4.44 4.42 1z9vA16 PRO 90 HB2 0.00 0.09 0.05 -0.04 2.28 2.39 1z9vA16 PRO 90 HB3 0.00 -0.05 0.21 -0.04 2.02 2.14 1z9vA16 PRO 90 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1z9vA16 PRO 90 HG3 0.00 0.10 0.13 -0.04 2.03 2.22 1z9vA16 PRO 90 HD2 0.00 0.14 0.27 -0.04 3.68 4.05 1z9vA16 PRO 90 HD3 0.00 0.09 0.24 -0.04 3.65 3.94 1z9vA16 GLU 91 H 0.00 0.08 -0.72 -0.55 8.60 7.42 1z9vA16 GLU 91 HA 0.00 0.09 0.36 -0.75 4.29 3.98 1z9vA16 GLU 91 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 1z9vA16 GLU 91 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1z9vA16 GLU 91 HG2 0.00 -0.12 -0.08 -0.04 2.34 2.10 1z9vA16 GLU 91 HG3 0.00 0.07 -0.16 -0.04 2.34 2.21 1z9vA16 GLU 92 H 0.00 0.44 -0.39 -0.55 8.60 8.11 1z9vA16 GLU 92 HA 0.00 0.06 0.35 -0.75 4.29 3.95 1z9vA16 GLU 92 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 1z9vA16 GLU 92 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 1z9vA16 GLU 92 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1z9vA16 GLU 92 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 1z9vA16 ILE 93 H 0.01 0.48 -0.33 -0.55 8.25 7.86 1z9vA16 ILE 93 HA 0.01 0.06 0.25 -0.75 4.18 3.74 1z9vA16 ILE 93 HB 0.01 0.10 0.13 -0.04 1.89 2.08 1z9vA16 ILE 93 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 1z9vA16 ILE 93 HG13 0.01 -0.05 0.13 -0.04 1.21 1.25 1z9vA16 ILE 93 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 1z9vA16 ILE 93 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1z9vA16 GLU 94 H 0.00 0.24 -0.26 -0.55 8.60 8.04 1z9vA16 GLU 94 HA 0.01 0.09 0.33 -0.75 4.29 3.97 1z9vA16 GLU 94 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 1z9vA16 GLU 94 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1z9vA16 GLU 94 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 1z9vA16 GLU 94 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1z9vA16 ARG 95 H 0.00 0.30 -0.26 -0.55 8.46 7.95 1z9vA16 ARG 95 HA 0.00 0.07 0.47 -0.75 4.34 4.12 1z9vA16 ARG 95 HB2 -0.00 -0.00 0.11 -0.04 1.90 1.96 1z9vA16 ARG 95 HB3 0.00 0.17 0.20 -0.04 1.80 2.12 1z9vA16 ARG 95 HG2 -0.01 -0.01 -0.18 -0.04 1.67 1.44 1z9vA16 ARG 95 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1z9vA16 ARG 95 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1z9vA16 ARG 95 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1z9vA16 ILE 96 H 0.01 0.65 -0.08 -0.55 8.25 8.29 1z9vA16 ILE 96 HA 0.02 0.00 0.29 -0.75 4.18 3.74 1z9vA16 ILE 96 HB 0.02 0.07 0.12 -0.04 1.89 2.05 1z9vA16 ILE 96 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 1z9vA16 ILE 96 HG13 0.02 -0.07 -0.13 -0.04 1.21 1.00 1z9vA16 ILE 96 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 1z9vA16 ILE 96 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1z9vA16 LEU 97 H 0.01 0.22 -0.71 -0.55 8.37 7.35 1z9vA16 LEU 97 HA 0.02 0.10 0.55 -0.75 4.35 4.26 1z9vA16 LEU 97 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 1z9vA16 LEU 97 HB3 0.01 0.22 0.14 -0.04 1.64 1.96 1z9vA16 LEU 97 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1z9vA16 LEU 97 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 1z9vA16 LEU 97 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1z9vA16 GLU 98 H 0.01 0.32 -0.24 -0.55 8.60 8.14 1z9vA16 GLU 98 HA 0.01 0.10 0.65 -0.75 4.29 4.30 1z9vA16 GLU 98 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1z9vA16 GLU 98 HB3 0.01 0.12 0.21 -0.04 1.99 2.28 1z9vA16 GLU 98 HG2 0.01 0.00 -0.10 -0.04 2.34 2.22 1z9vA16 GLU 98 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 1z9vA16 VAL 99 H 0.02 0.56 0.02 -0.55 8.24 8.29 1z9vA16 VAL 99 HA 0.04 0.07 0.23 -0.75 4.13 3.72 1z9vA16 VAL 99 HB 0.02 -0.00 -0.01 -0.04 2.12 2.09 1z9vA16 VAL 99 HG13 0.01 -0.01 0.02 -0.04 0.97 0.94 1z9vA16 VAL 99 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1z9vA16 ALA 100 H 0.04 0.06 -1.49 -0.55 8.40 6.46 1z9vA16 ALA 100 HA 0.06 0.01 0.34 -0.75 4.34 3.99 1z9vA16 ALA 100 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 1z9vA16 GLU 101 H 0.05 0.24 -0.30 -0.55 8.60 8.04 1z9vA16 GLU 101 HA 0.07 0.27 0.92 -0.75 4.29 4.79 1z9vA16 GLU 101 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 1z9vA16 GLU 101 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1z9vA16 GLU 101 HG2 0.03 0.08 -0.14 -0.04 2.34 2.27 1z9vA16 GLU 101 HG3 0.03 -0.05 -0.30 -0.04 2.34 1.98 1z9vA16 PRO 102 HA 0.08 0.15 0.43 -0.51 4.44 4.58 1z9vA16 PRO 102 HB2 0.24 -0.04 0.04 -0.04 2.28 2.49 1z9vA16 PRO 102 HB3 0.20 0.00 0.02 -0.04 2.02 2.21 1z9vA16 PRO 102 HG2 0.54 -0.06 0.02 -0.04 2.03 2.49 1z9vA16 PRO 102 HG3 0.28 0.28 -0.09 -0.04 2.03 2.45 1z9vA16 PRO 102 HD2 0.16 0.02 0.07 -0.04 3.68 3.88 1z9vA16 PRO 102 HD3 0.16 0.52 -0.19 -0.04 3.65 4.09