============================================================================= 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 -0.709 3.626 -13.258 -99.200 -91.000 PHE 4 1.000 2.182 11.904 -4.807 -99.200 -91.000 TYR 9 0.840 -6.714 6.127 -5.324 -99.200 -91.000 TYR 16 0.840 -4.171 0.294 -1.107 -99.200 -91.000 HIS 19 0.900 -7.971 13.588 6.744 -99.200 -91.000 PHE 25 1.000 6.295 9.100 -5.028 -99.200 -91.000 HIS 41 0.900 3.298 -2.166 -8.443 -99.200 -91.000 TYR 74 0.840 -9.252 -13.784 3.915 -99.200 -91.000 TYR 79 0.840 -8.731 0.140 -3.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z9vA12 HIS 1 H 0.10 0.00 -0.01 -0.55 8.41 7.96 1z9vA12 HIS 1 HA -0.00 -0.08 0.14 -0.75 4.63 3.94 1z9vA12 HIS 1 HB2 0.02 -0.02 0.09 -0.04 3.26 3.32 1z9vA12 HIS 1 HB3 -0.03 -0.11 -0.21 -0.04 3.20 2.81 1z9vA12 HIS 1 HD2 0.00 0.08 -0.11 -0.04 6.97 6.89 1z9vA12 HIS 1 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 1z9vA12 MET 2 H -0.03 0.24 0.03 -0.55 8.47 8.17 1z9vA12 MET 2 HA -0.26 0.25 0.54 -0.75 4.52 4.29 1z9vA12 MET 2 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 1z9vA12 MET 2 HB3 -0.52 -0.02 -0.14 -0.04 2.03 1.32 1z9vA12 MET 2 HG2 0.08 -0.02 0.11 -0.04 2.63 2.75 1z9vA12 MET 2 HG3 0.10 0.00 -0.37 -0.04 2.56 2.25 1z9vA12 MET 2 HE3 0.17 -0.01 -0.07 -0.04 2.10 2.15 1z9vA12 THR 3 H -0.56 0.62 0.08 -0.55 8.28 7.86 1z9vA12 THR 3 HA -0.16 0.17 0.86 -0.75 4.39 4.51 1z9vA12 THR 3 HB -0.35 -0.14 0.19 -0.04 4.32 3.97 1z9vA12 THR 3 HG23 -0.27 0.01 -0.16 -0.04 1.22 0.75 1z9vA12 PHE 4 H -0.08 0.24 0.12 -0.55 8.34 8.07 1z9vA12 PHE 4 HA -0.09 0.32 0.84 -0.75 4.62 4.94 1z9vA12 PHE 4 HB2 -0.06 0.01 0.02 -0.04 3.15 3.07 1z9vA12 PHE 4 HB3 -0.07 0.06 0.21 -0.04 3.06 3.22 1z9vA12 PHE 4 HD2 -0.13 0.14 0.03 -0.04 7.28 7.27 1z9vA12 PHE 4 HE2 -0.39 0.04 -0.05 -0.04 7.38 6.93 1z9vA12 PHE 4 HZ -1.83 0.01 -0.10 -0.04 7.32 5.36 1z9vA12 CYS 5 H 0.04 0.09 -0.02 -0.55 8.50 8.07 1z9vA12 CYS 5 HA 0.06 0.22 0.89 -0.75 4.58 5.00 1z9vA12 CYS 5 HB2 0.08 0.02 0.13 -0.04 2.97 3.17 1z9vA12 CYS 5 HB3 0.07 -0.09 0.07 -0.04 2.97 2.98 1z9vA12 LEU 6 H 0.04 0.29 0.11 -0.55 8.37 8.26 1z9vA12 LEU 6 HA 0.05 0.15 0.39 -0.75 4.35 4.18 1z9vA12 LEU 6 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1z9vA12 LEU 6 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1z9vA12 LEU 6 HG -0.01 0.35 -0.08 -0.04 1.64 1.85 1z9vA12 LEU 6 HD13 -0.00 -0.07 0.14 -0.04 0.93 0.95 1z9vA12 LEU 6 HD23 0.09 0.04 -0.43 -0.04 0.89 0.55 1z9vA12 GLU 7 H 0.08 0.10 -0.00 -0.55 8.60 8.24 1z9vA12 GLU 7 HA 0.09 0.16 0.32 -0.75 4.29 4.11 1z9vA12 GLU 7 HB2 0.17 0.04 0.09 -0.04 2.09 2.35 1z9vA12 GLU 7 HB3 0.10 -0.01 0.09 -0.04 1.99 2.12 1z9vA12 GLU 7 HG2 0.06 0.04 -0.01 -0.04 2.34 2.40 1z9vA12 GLU 7 HG3 0.05 0.02 -0.10 -0.04 2.34 2.27 1z9vA12 THR 8 H 0.08 0.01 -0.50 -0.55 8.28 7.33 1z9vA12 THR 8 HA 0.03 0.17 0.50 -0.75 4.39 4.33 1z9vA12 THR 8 HB 0.05 0.11 0.03 -0.04 4.32 4.47 1z9vA12 THR 8 HG23 -0.02 0.02 0.01 -0.04 1.22 1.20 1z9vA12 TYR 9 H 0.18 0.20 -0.46 -0.55 8.29 7.66 1z9vA12 TYR 9 HA 0.01 0.08 0.43 -0.75 4.56 4.33 1z9vA12 TYR 9 HB2 -0.02 -0.00 0.22 -0.04 3.06 3.22 1z9vA12 TYR 9 HB3 -0.01 0.13 0.03 -0.04 2.98 3.08 1z9vA12 TYR 9 HD2 -0.01 0.08 0.02 -0.04 7.15 7.20 1z9vA12 TYR 9 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 1z9vA12 LEU 10 H 0.11 0.19 -0.50 -0.55 8.37 7.63 1z9vA12 LEU 10 HA 0.10 -0.06 0.11 -0.75 4.35 3.75 1z9vA12 LEU 10 HB2 0.07 -0.05 0.08 -0.04 1.64 1.70 1z9vA12 LEU 10 HB3 0.05 0.15 0.06 -0.04 1.64 1.85 1z9vA12 LEU 10 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1z9vA12 LEU 10 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1z9vA12 LEU 10 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 1z9vA12 GLN 11 H 0.03 0.16 -0.43 -0.55 8.47 7.68 1z9vA12 GLN 11 HA 0.01 0.05 0.22 -0.75 4.36 3.88 1z9vA12 GLN 11 HB2 -0.02 0.20 0.11 -0.04 2.15 2.40 1z9vA12 GLN 11 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 1z9vA12 GLN 11 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1z9vA12 GLN 11 HG3 0.02 0.10 0.11 -0.04 2.39 2.58 1z9vA12 GLN 11 HE21 0.02 0.05 -0.08 -0.04 6.97 6.92 1z9vA12 GLN 11 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 1z9vA12 GLN 12 H -0.06 0.16 -0.37 -0.55 8.47 7.65 1z9vA12 GLN 12 HA -0.09 0.04 0.43 -0.75 4.36 3.99 1z9vA12 GLN 12 HB2 -0.41 -0.01 0.14 -0.04 2.15 1.82 1z9vA12 GLN 12 HB3 -0.27 -0.02 0.02 -0.04 2.02 1.71 1z9vA12 GLN 12 HG2 -0.17 -0.02 -0.00 -0.04 2.40 2.17 1z9vA12 GLN 12 HG3 -0.20 0.18 0.01 -0.04 2.39 2.34 1z9vA12 GLN 12 HE21 -0.20 0.04 -0.01 -0.04 6.97 6.75 1z9vA12 GLN 12 HE22 -0.26 -0.05 -0.02 -0.04 7.69 7.32 1z9vA12 SER 13 H 0.05 0.38 -0.29 -0.55 8.46 8.05 1z9vA12 SER 13 HA 0.02 0.10 0.63 -0.75 4.49 4.49 1z9vA12 SER 13 HB2 0.04 0.04 -0.30 -0.04 3.95 3.68 1z9vA12 SER 13 HB3 0.33 -0.05 -0.01 -0.04 3.93 4.16 1z9vA12 GLY 14 H 0.26 0.43 0.24 -0.55 8.43 8.81 1z9vA12 GLY 14 HA2 0.12 0.05 0.45 -0.51 4.01 4.13 1z9vA12 GLY 14 HA3 0.22 0.12 0.30 -0.51 4.01 4.14 1z9vA12 GLU 15 H 0.11 0.12 0.11 -0.55 8.60 8.40 1z9vA12 GLU 15 HA 0.06 0.02 0.53 -0.75 4.29 4.15 1z9vA12 GLU 15 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 1z9vA12 GLU 15 HB3 0.02 0.20 0.15 -0.04 1.99 2.31 1z9vA12 GLU 15 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1z9vA12 GLU 15 HG3 0.06 -0.03 0.05 -0.04 2.34 2.37 1z9vA12 TYR 16 H -0.05 0.04 0.29 -0.55 8.29 8.02 1z9vA12 TYR 16 HA -0.24 0.12 0.66 -0.75 4.56 4.34 1z9vA12 TYR 16 HB2 -1.25 0.13 -0.17 -0.04 3.06 1.73 1z9vA12 TYR 16 HB3 -0.59 -0.06 0.00 -0.04 2.98 2.29 1z9vA12 TYR 16 HD2 -0.35 0.01 -0.09 -0.04 7.15 6.68 1z9vA12 TYR 16 HE2 -0.08 -0.03 -0.16 -0.04 6.85 6.54 1z9vA12 GLU 17 H -0.07 0.30 0.22 -0.55 8.60 8.50 1z9vA12 GLU 17 HA -0.15 0.38 0.84 -0.75 4.29 4.61 1z9vA12 GLU 17 HB2 -0.06 -0.08 -0.01 -0.04 2.09 1.89 1z9vA12 GLU 17 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 1z9vA12 GLU 17 HG2 -0.11 0.05 -0.17 -0.04 2.34 2.07 1z9vA12 GLU 17 HG3 -0.08 -0.08 -0.57 -0.04 2.34 1.58 1z9vA12 ILE 18 H -0.06 0.18 0.04 -0.55 8.25 7.86 1z9vA12 ILE 18 HA 0.00 0.21 0.69 -0.75 4.18 4.33 1z9vA12 ILE 18 HB -0.03 -0.06 -0.12 -0.04 1.89 1.64 1z9vA12 ILE 18 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 1z9vA12 ILE 18 HG13 0.02 0.04 0.07 -0.04 1.21 1.30 1z9vA12 ILE 18 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 1z9vA12 ILE 18 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1z9vA12 HIS 19 H 0.10 0.18 0.05 -0.55 8.41 8.19 1z9vA12 HIS 19 HA -0.00 0.04 0.58 -0.75 4.63 4.49 1z9vA12 HIS 19 HB2 0.00 0.01 0.13 -0.04 3.26 3.36 1z9vA12 HIS 19 HB3 -0.00 0.02 0.22 -0.04 3.20 3.40 1z9vA12 HIS 19 HD2 0.01 -0.08 0.03 -0.04 6.97 6.88 1z9vA12 HIS 19 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1z9vA12 MET 20 H -0.10 0.66 0.40 -0.55 8.47 8.88 1z9vA12 MET 20 HA -0.16 0.14 0.40 -0.75 4.52 4.15 1z9vA12 MET 20 HB2 -0.05 -0.01 -0.19 -0.04 2.15 1.86 1z9vA12 MET 20 HB3 -0.05 -0.01 0.12 -0.04 2.03 2.06 1z9vA12 MET 20 HG2 -0.02 0.12 -0.32 -0.04 2.63 2.37 1z9vA12 MET 20 HG3 -0.02 0.00 -0.09 -0.04 2.56 2.41 1z9vA12 MET 20 HE3 -0.04 0.03 0.12 -0.04 2.10 2.17 1z9vA12 LYS 21 H -0.05 0.21 0.13 -0.55 8.42 8.15 1z9vA12 LYS 21 HA -0.04 0.08 0.80 -0.75 4.32 4.40 1z9vA12 LYS 21 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 1z9vA12 LYS 21 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 1z9vA12 LYS 21 HG2 -0.05 0.00 -0.04 -0.04 1.46 1.34 1z9vA12 LYS 21 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.32 1z9vA12 LYS 21 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1z9vA12 LYS 21 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1z9vA12 LYS 21 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1z9vA12 LYS 21 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1z9vA12 ARG 22 H -0.00 0.16 0.28 -0.55 8.46 8.35 1z9vA12 ARG 22 HA -0.01 -0.18 0.90 -0.75 4.34 4.29 1z9vA12 ARG 22 HB2 -0.07 -0.05 0.02 -0.04 1.90 1.75 1z9vA12 ARG 22 HB3 -0.05 0.10 -0.01 -0.04 1.80 1.80 1z9vA12 ARG 22 HG2 -0.10 0.10 -0.44 -0.04 1.67 1.19 1z9vA12 ARG 22 HG3 -0.06 -0.06 -0.22 -0.04 1.67 1.29 1z9vA12 ARG 22 HD2 0.05 0.15 0.04 -0.04 3.22 3.43 1z9vA12 ARG 22 HD3 0.03 -0.20 -0.86 -0.04 3.22 2.15 1z9vA12 ALA 23 H -0.01 0.08 -0.07 -0.55 8.40 7.86 1z9vA12 ALA 23 HA -0.02 0.22 0.67 -0.75 4.34 4.45 1z9vA12 ALA 23 HB3 0.30 0.09 0.17 -0.04 1.41 1.92 1z9vA12 GLY 24 H -0.49 0.84 0.13 -0.55 8.43 8.36 1z9vA12 GLY 24 HA2 -0.05 -0.02 0.76 -0.51 4.01 4.19 1z9vA12 GLY 24 HA3 -0.21 0.04 0.33 -0.51 4.01 3.66 1z9vA12 PHE 25 H 0.28 0.50 0.17 -0.55 8.34 8.74 1z9vA12 PHE 25 HA -0.09 0.09 0.46 -0.75 4.62 4.33 1z9vA12 PHE 25 HB2 0.03 0.06 0.33 -0.04 3.15 3.54 1z9vA12 PHE 25 HB3 0.05 0.06 0.14 -0.04 3.06 3.27 1z9vA12 PHE 25 HD2 0.11 0.08 0.10 -0.04 7.28 7.53 1z9vA12 PHE 25 HE2 0.18 0.07 0.02 -0.04 7.38 7.61 1z9vA12 PHE 25 HZ 0.14 0.07 -0.00 -0.04 7.32 7.49 1z9vA12 ARG 26 H 0.21 0.25 0.08 -0.55 8.46 8.44 1z9vA12 ARG 26 HA 0.09 0.22 0.33 -0.75 4.34 4.23 1z9vA12 ARG 26 HB2 0.12 -0.43 0.28 -0.04 1.90 1.83 1z9vA12 ARG 26 HB3 0.26 0.14 0.03 -0.04 1.80 2.19 1z9vA12 ARG 26 HG2 0.12 -0.08 0.09 -0.04 1.67 1.76 1z9vA12 ARG 26 HG3 0.09 0.22 0.10 -0.04 1.67 2.04 1z9vA12 ARG 26 HD2 0.09 -0.00 0.04 -0.04 3.22 3.31 1z9vA12 ARG 26 HD3 0.18 0.09 0.07 -0.04 3.22 3.52 1z9vA12 GLU 27 H 0.01 0.01 -0.33 -0.55 8.60 7.74 1z9vA12 GLU 27 HA -0.27 0.13 0.23 -0.75 4.29 3.63 1z9vA12 GLU 27 HB2 0.02 -0.09 0.02 -0.04 2.09 2.00 1z9vA12 GLU 27 HB3 -0.01 0.02 -0.11 -0.04 1.99 1.85 1z9vA12 GLU 27 HG2 0.14 0.07 -0.06 -0.04 2.34 2.45 1z9vA12 GLU 27 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1z9vA12 CYS 28 H -0.11 0.28 -0.94 -0.55 8.50 7.18 1z9vA12 CYS 28 HA -0.18 0.01 0.33 -0.75 4.58 3.99 1z9vA12 CYS 28 HB2 -0.15 0.29 0.05 -0.04 2.97 3.12 1z9vA12 CYS 28 HB3 0.00 0.21 -0.31 -0.04 2.97 2.83 1z9vA12 ALA 29 H -0.23 0.45 -0.28 -0.55 8.40 7.80 1z9vA12 ALA 29 HA -0.41 0.08 0.45 -0.75 4.34 3.71 1z9vA12 ALA 29 HB3 -0.35 0.04 0.10 -0.04 1.41 1.16 1z9vA12 ALA 30 H -0.60 0.17 -0.21 -0.55 8.40 7.22 1z9vA12 ALA 30 HA -0.09 0.08 0.29 -0.75 4.34 3.87 1z9vA12 ALA 30 HB3 -0.26 0.05 0.01 -0.04 1.41 1.16 1z9vA12 MET 31 H -0.23 0.72 -0.16 -0.55 8.47 8.25 1z9vA12 MET 31 HA -0.26 0.02 0.21 -0.75 4.52 3.74 1z9vA12 MET 31 HB2 -0.78 0.02 -0.06 -0.04 2.15 1.30 1z9vA12 MET 31 HB3 -0.87 -0.03 -0.00 -0.04 2.03 1.08 1z9vA12 MET 31 HG2 -0.21 0.08 0.14 -0.04 2.63 2.60 1z9vA12 MET 31 HG3 -0.06 0.06 -0.14 -0.04 2.56 2.39 1z9vA12 MET 31 HE3 -0.25 -0.04 -0.28 -0.04 2.10 1.48 1z9vA12 ILE 32 H -0.05 0.30 -0.59 -0.55 8.25 7.36 1z9vA12 ILE 32 HA 0.07 0.06 0.29 -0.75 4.18 3.85 1z9vA12 ILE 32 HB -0.00 0.19 0.12 -0.04 1.89 2.16 1z9vA12 ILE 32 HG12 0.09 0.33 0.13 -0.04 1.49 1.99 1z9vA12 ILE 32 HG13 0.20 -0.07 0.04 -0.04 1.21 1.34 1z9vA12 ILE 32 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1z9vA12 ILE 32 HD13 0.15 -0.03 -0.03 -0.04 0.88 0.92 1z9vA12 GLU 33 H -0.03 0.32 -0.27 -0.55 8.60 8.08 1z9vA12 GLU 33 HA -0.01 0.09 0.41 -0.75 4.29 4.02 1z9vA12 GLU 33 HB2 0.00 0.12 0.13 -0.04 2.09 2.30 1z9vA12 GLU 33 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1z9vA12 GLU 33 HG2 -0.02 0.10 0.08 -0.04 2.34 2.46 1z9vA12 GLU 33 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1z9vA12 LYS 34 H -0.01 0.57 -0.11 -0.55 8.42 8.31 1z9vA12 LYS 34 HA 0.03 -0.09 0.24 -0.75 4.32 3.74 1z9vA12 LYS 34 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.74 1z9vA12 LYS 34 HB3 0.17 0.03 -0.19 -0.04 1.79 1.76 1z9vA12 LYS 34 HG2 0.09 0.16 0.25 -0.04 1.46 1.92 1z9vA12 LYS 34 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.34 1z9vA12 LYS 34 HD2 -0.01 -0.12 -0.52 -0.04 1.69 1.01 1z9vA12 LYS 34 HD3 0.18 -0.05 -0.15 -0.04 1.68 1.62 1z9vA12 LYS 34 HE2 0.09 -0.04 0.19 -0.04 2.99 3.19 1z9vA12 LYS 34 HE3 0.07 -0.04 -0.26 -0.04 2.99 2.73 1z9vA12 LYS 35 H -0.09 0.22 -0.89 -0.55 8.42 7.11 1z9vA12 LYS 35 HA -0.63 0.11 0.21 -0.75 4.32 3.26 1z9vA12 LYS 35 HB2 -0.51 -0.04 -0.01 -0.04 1.87 1.27 1z9vA12 LYS 35 HB3 -0.17 0.24 0.03 -0.04 1.79 1.85 1z9vA12 LYS 35 HG2 -0.20 -0.01 -0.19 -0.04 1.46 1.03 1z9vA12 LYS 35 HG3 -0.44 0.02 0.03 -0.04 1.46 1.03 1z9vA12 LYS 35 HD2 -0.14 -0.05 -0.02 -0.04 1.69 1.43 1z9vA12 LYS 35 HD3 -0.10 0.01 0.00 -0.04 1.68 1.55 1z9vA12 LYS 35 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.88 1z9vA12 LYS 35 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.82 1z9vA12 ALA 36 H -0.07 0.41 -0.35 -0.55 8.40 7.85 1z9vA12 ALA 36 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1z9vA12 ALA 36 HB3 -0.02 -0.04 0.11 -0.04 1.41 1.41 1z9vA12 ARG 37 H -0.02 0.08 -0.25 -0.55 8.46 7.71 1z9vA12 ARG 37 HA -0.01 0.17 0.48 -0.75 4.34 4.22 1z9vA12 ARG 37 HB2 -0.00 0.15 -0.05 -0.04 1.90 1.95 1z9vA12 ARG 37 HB3 0.01 -0.15 0.08 -0.04 1.80 1.69 1z9vA12 ARG 37 HG2 0.03 -0.01 -0.22 -0.04 1.67 1.43 1z9vA12 ARG 37 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 1z9vA12 ARG 37 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 1z9vA12 ARG 37 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 1z9vA12 ARG 38 H 0.02 0.22 0.09 -0.55 8.46 8.23 1z9vA12 ARG 38 HA 0.05 0.43 0.79 -0.75 4.34 4.86 1z9vA12 ARG 38 HB2 0.05 0.11 -0.11 -0.04 1.90 1.90 1z9vA12 ARG 38 HB3 0.05 -0.07 0.01 -0.04 1.80 1.75 1z9vA12 ARG 38 HG2 0.05 -0.06 -0.27 -0.04 1.67 1.35 1z9vA12 ARG 38 HG3 0.06 -0.00 -0.24 -0.04 1.67 1.45 1z9vA12 ARG 38 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.17 1z9vA12 ARG 38 HD3 0.08 0.09 -0.01 -0.04 3.22 3.34 1z9vA12 VAL 39 H 0.06 0.40 0.27 -0.55 8.24 8.41 1z9vA12 VAL 39 HA 0.03 0.16 0.81 -0.75 4.13 4.39 1z9vA12 VAL 39 HB 0.03 -0.02 -0.16 -0.04 2.12 1.94 1z9vA12 VAL 39 HG13 0.04 0.05 0.04 -0.04 0.97 1.05 1z9vA12 VAL 39 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1z9vA12 VAL 40 H 0.04 0.15 0.18 -0.55 8.24 8.06 1z9vA12 VAL 40 HA 0.06 0.47 1.06 -0.75 4.13 4.97 1z9vA12 VAL 40 HB 0.03 -0.00 -0.01 -0.04 2.12 2.10 1z9vA12 VAL 40 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 1z9vA12 VAL 40 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 1z9vA12 HIS 41 H 0.11 0.52 0.22 -0.55 8.41 8.72 1z9vA12 HIS 41 HA -0.00 0.13 0.81 -0.75 4.63 4.82 1z9vA12 HIS 41 HB2 -0.00 0.02 -0.12 -0.04 3.26 3.12 1z9vA12 HIS 41 HB3 0.01 -0.08 0.07 -0.04 3.20 3.16 1z9vA12 HIS 41 HD2 -0.04 0.05 -0.06 -0.04 6.97 6.87 1z9vA12 HIS 41 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 1z9vA12 ILE 42 H -0.30 0.17 0.10 -0.55 8.25 7.66 1z9vA12 ILE 42 HA -0.05 0.41 0.99 -0.75 4.18 4.78 1z9vA12 ILE 42 HB -0.14 -0.02 0.11 -0.04 1.89 1.80 1z9vA12 ILE 42 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.38 1z9vA12 ILE 42 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.10 1z9vA12 ILE 42 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.80 1z9vA12 ILE 42 HD13 -0.04 -0.04 -0.19 -0.04 0.88 0.57 1z9vA12 LYS 43 H -0.03 0.59 0.45 -0.55 8.42 8.88 1z9vA12 LYS 43 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 1z9vA12 LYS 43 HB2 -0.06 0.23 0.18 -0.04 1.87 2.18 1z9vA12 LYS 43 HB3 0.01 -0.05 0.21 -0.04 1.79 1.92 1z9vA12 LYS 43 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1z9vA12 LYS 43 HG3 -0.05 -0.04 -0.17 -0.04 1.46 1.15 1z9vA12 LYS 43 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1z9vA12 LYS 43 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1z9vA12 LYS 43 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1z9vA12 LYS 43 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1z9vA12 PRO 44 HA 0.20 -0.02 0.24 -0.51 4.44 4.36 1z9vA12 PRO 44 HB2 0.08 -0.02 -0.06 -0.04 2.28 2.23 1z9vA12 PRO 44 HB3 0.15 0.03 -0.03 -0.04 2.02 2.12 1z9vA12 PRO 44 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 1z9vA12 PRO 44 HG3 0.11 0.14 0.13 -0.04 2.03 2.37 1z9vA12 PRO 44 HD2 0.04 0.05 0.00 -0.04 3.68 3.74 1z9vA12 PRO 44 HD3 0.05 0.26 0.01 -0.04 3.65 3.93 1z9vA12 GLY 45 H 0.09 -0.13 0.06 -0.55 8.43 7.91 1z9vA12 GLY 45 HA2 0.04 0.29 0.79 -0.51 4.01 4.62 1z9vA12 GLY 45 HA3 0.04 0.07 0.37 -0.51 4.01 3.99 1z9vA12 GLU 46 H 0.06 0.22 -0.02 -0.55 8.60 8.31 1z9vA12 GLU 46 HA 0.13 0.19 1.23 -0.75 4.29 5.09 1z9vA12 GLU 46 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 1z9vA12 GLU 46 HB3 0.03 -0.28 0.03 -0.04 1.99 1.73 1z9vA12 GLU 46 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 1z9vA12 GLU 46 HG3 0.03 0.09 -0.06 -0.04 2.34 2.36 1z9vA12 LYS 47 H 0.13 0.89 0.12 -0.55 8.42 9.01 1z9vA12 LYS 47 HA 0.04 0.18 0.82 -0.75 4.32 4.60 1z9vA12 LYS 47 HB2 0.16 0.10 0.35 -0.04 1.87 2.44 1z9vA12 LYS 47 HB3 0.07 0.01 0.20 -0.04 1.79 2.04 1z9vA12 LYS 47 HG2 0.06 -0.00 -0.16 -0.04 1.46 1.32 1z9vA12 LYS 47 HG3 0.13 -0.15 -0.36 -0.04 1.46 1.04 1z9vA12 LYS 47 HD2 0.08 0.11 -0.16 -0.04 1.69 1.68 1z9vA12 LYS 47 HD3 0.04 -0.15 -0.13 -0.04 1.68 1.40 1z9vA12 LYS 47 HE2 0.35 -0.16 0.04 -0.04 2.99 3.17 1z9vA12 LYS 47 HE3 0.28 0.06 0.16 -0.04 2.99 3.45 1z9vA12 ILE 48 H 0.00 0.29 -0.49 -0.55 8.25 7.51 1z9vA12 ILE 48 HA -0.02 -0.08 0.87 -0.75 4.18 4.19 1z9vA12 ILE 48 HB -0.08 0.07 -0.01 -0.04 1.89 1.83 1z9vA12 ILE 48 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 1z9vA12 ILE 48 HG13 -0.08 -0.00 -0.01 -0.04 1.21 1.08 1z9vA12 ILE 48 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 1z9vA12 ILE 48 HD13 -0.18 0.04 -0.04 -0.04 0.88 0.66 1z9vA12 LEU 49 H -0.01 0.37 0.23 -0.55 8.37 8.41 1z9vA12 LEU 49 HA -0.02 0.19 0.18 -0.75 4.35 3.95 1z9vA12 LEU 49 HB2 -0.04 0.39 -0.04 -0.04 1.64 1.91 1z9vA12 LEU 49 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.57 1z9vA12 LEU 49 HG -0.05 -0.03 -0.10 -0.04 1.64 1.43 1z9vA12 LEU 49 HD13 -0.05 -0.05 -0.35 -0.04 0.93 0.44 1z9vA12 LEU 49 HD23 -0.08 -0.08 -0.12 -0.04 0.89 0.58 1z9vA12 GLY 50 H -0.00 0.08 -1.28 -0.55 8.43 6.67 1z9vA12 GLY 50 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1z9vA12 GLY 50 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 1z9vA12 ALA 51 H -0.02 0.17 -0.80 -0.55 8.40 7.20 1z9vA12 ALA 51 HA -0.02 0.08 0.69 -0.75 4.34 4.34 1z9vA12 ALA 51 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.26 1z9vA12 ARG 52 H -0.04 0.13 0.02 -0.55 8.46 8.02 1z9vA12 ARG 52 HA -0.09 0.08 0.49 -0.75 4.34 4.07 1z9vA12 ARG 52 HB2 -0.12 0.03 0.00 -0.04 1.90 1.76 1z9vA12 ARG 52 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.73 1z9vA12 ARG 52 HG2 -0.04 -0.03 0.12 -0.04 1.67 1.68 1z9vA12 ARG 52 HG3 -0.06 0.02 0.09 -0.04 1.67 1.67 1z9vA12 ARG 52 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1z9vA12 ARG 52 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1z9vA12 ILE 53 H -0.11 0.26 0.24 -0.55 8.25 8.09 1z9vA12 ILE 53 HA -0.09 0.18 0.78 -0.75 4.18 4.30 1z9vA12 ILE 53 HB -0.06 -0.11 0.01 -0.04 1.89 1.69 1z9vA12 ILE 53 HG12 -0.04 0.07 -0.27 -0.04 1.49 1.21 1z9vA12 ILE 53 HG13 -0.05 0.14 -0.63 -0.04 1.21 0.63 1z9vA12 ILE 53 HG23 -0.04 -0.05 -0.14 -0.04 0.93 0.66 1z9vA12 ILE 53 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1z9vA12 ILE 54 H -0.11 0.24 -0.03 -0.55 8.25 7.80 1z9vA12 ILE 54 HA -0.26 0.27 -0.06 -0.75 4.18 3.38 1z9vA12 ILE 54 HB -0.07 0.14 -0.01 -0.04 1.89 1.91 1z9vA12 ILE 54 HG12 -0.14 -0.07 -0.03 -0.04 1.49 1.21 1z9vA12 ILE 54 HG13 -0.09 0.09 0.01 -0.04 1.21 1.18 1z9vA12 ILE 54 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1z9vA12 ILE 54 HD13 -0.40 0.03 -0.06 -0.04 0.88 0.40 1z9vA12 GLY 55 H -0.06 0.08 -0.43 -0.55 8.43 7.48 1z9vA12 GLY 55 HA2 -0.02 -0.03 0.12 -0.51 4.01 3.57 1z9vA12 GLY 55 HA3 -0.01 0.23 0.40 -0.51 4.01 4.11 1z9vA12 ILE 56 H -0.02 0.10 -1.01 -0.55 8.25 6.77 1z9vA12 ILE 56 HA 0.01 0.23 0.76 -0.75 4.18 4.42 1z9vA12 ILE 56 HB 0.02 -0.04 0.03 -0.04 1.89 1.86 1z9vA12 ILE 56 HG12 0.03 0.05 -0.08 -0.04 1.49 1.45 1z9vA12 ILE 56 HG13 0.03 0.02 -0.20 -0.04 1.21 1.02 1z9vA12 ILE 56 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.80 1z9vA12 ILE 56 HD13 0.08 -0.03 0.05 -0.04 0.88 0.94 1z9vA12 PRO 57 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1z9vA12 PRO 57 HB2 -0.00 0.03 0.14 -0.04 2.28 2.40 1z9vA12 PRO 57 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1z9vA12 PRO 57 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1z9vA12 PRO 57 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 1z9vA12 PRO 57 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 1z9vA12 PRO 57 HD3 -0.00 0.31 0.16 -0.04 3.65 4.07 1z9vA12 PRO 58 HA -0.02 0.28 0.46 -0.51 4.44 4.65 1z9vA12 PRO 58 HB2 -0.04 -0.12 -0.22 -0.04 2.28 1.87 1z9vA12 PRO 58 HB3 -0.02 0.02 -0.38 -0.04 2.02 1.60 1z9vA12 PRO 58 HG2 -0.02 0.03 -0.14 -0.04 2.03 1.86 1z9vA12 PRO 58 HG3 -0.03 0.01 -0.01 -0.04 2.03 1.95 1z9vA12 PRO 58 HD2 -0.02 0.05 0.07 -0.04 3.68 3.74 1z9vA12 PRO 58 HD3 -0.02 0.13 0.31 -0.04 3.65 4.03 1z9vA12 VAL 59 H -0.05 0.17 0.13 -0.55 8.24 7.95 1z9vA12 VAL 59 HA 0.00 0.14 0.58 -0.75 4.13 4.10 1z9vA12 VAL 59 HB -0.10 -0.06 0.31 -0.04 2.12 2.23 1z9vA12 VAL 59 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 1z9vA12 VAL 59 HG23 -0.05 0.06 0.13 -0.04 0.95 1.05 1z9vA12 PRO 60 HA 0.01 0.08 0.45 -0.51 4.44 4.47 1z9vA12 PRO 60 HB2 0.02 -0.02 0.25 -0.04 2.28 2.48 1z9vA12 PRO 60 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1z9vA12 PRO 60 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1z9vA12 PRO 60 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1z9vA12 PRO 60 HD2 0.02 0.04 0.12 -0.04 3.68 3.83 1z9vA12 PRO 60 HD3 0.01 0.24 0.35 -0.04 3.65 4.21 1z9vA12 ILE 61 H 0.06 0.68 0.03 -0.55 8.25 8.47 1z9vA12 ILE 61 HA 0.06 0.15 0.70 -0.75 4.18 4.34 1z9vA12 ILE 61 HB 0.29 0.24 0.08 -0.04 1.89 2.46 1z9vA12 ILE 61 HG12 0.07 0.04 -0.02 -0.04 1.49 1.53 1z9vA12 ILE 61 HG13 0.10 -0.07 -0.52 -0.04 1.21 0.68 1z9vA12 ILE 61 HG23 0.07 -0.03 -0.03 -0.04 0.93 0.90 1z9vA12 ILE 61 HD13 0.16 -0.01 -0.04 -0.04 0.88 0.95 1z9vA12 GLY 62 H 0.05 0.24 0.09 -0.55 8.43 8.26 1z9vA12 GLY 62 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 1z9vA12 GLY 62 HA3 0.05 0.10 0.74 -0.51 4.01 4.39 1z9vA12 ILE 63 H 0.04 0.69 0.09 -0.55 8.25 8.51 1z9vA12 ILE 63 HA 0.02 0.18 0.91 -0.75 4.18 4.54 1z9vA12 ILE 63 HB 0.02 0.01 0.20 -0.04 1.89 2.08 1z9vA12 ILE 63 HG12 0.01 0.06 -0.10 -0.04 1.49 1.41 1z9vA12 ILE 63 HG13 0.02 -0.07 -0.21 -0.04 1.21 0.90 1z9vA12 ILE 63 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1z9vA12 ILE 63 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 1z9vA12 ASP 64 H 0.01 0.25 -0.02 -0.55 8.40 8.09 1z9vA12 ASP 64 HA 0.01 0.05 0.81 -0.75 4.63 4.75 1z9vA12 ASP 64 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 1z9vA12 ASP 64 HB3 0.01 0.01 -0.12 -0.04 2.70 2.56 1z9vA12 GLU 65 H 0.01 0.25 0.18 -0.55 8.60 8.50 1z9vA12 GLU 65 HA 0.01 0.11 0.65 -0.75 4.29 4.31 1z9vA12 GLU 65 HB2 0.01 0.24 0.27 -0.04 2.09 2.57 1z9vA12 GLU 65 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1z9vA12 GLU 65 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1z9vA12 GLU 65 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1z9vA12 GLU 66 H 0.01 0.44 0.11 -0.55 8.60 8.60 1z9vA12 GLU 66 HA 0.00 0.18 0.65 -0.75 4.29 4.37 1z9vA12 GLU 66 HB2 0.00 0.14 -0.30 -0.04 2.09 1.90 1z9vA12 GLU 66 HB3 0.00 0.02 -0.20 -0.04 1.99 1.77 1z9vA12 GLU 66 HG2 0.00 0.09 -0.03 -0.04 2.34 2.37 1z9vA12 GLU 66 HG3 0.00 -0.39 0.02 -0.04 2.34 1.93 1z9vA12 ARG 67 H 0.00 0.13 0.16 -0.55 8.46 8.20 1z9vA12 ARG 67 HA 0.01 0.21 0.59 -0.75 4.34 4.40 1z9vA12 ARG 67 HB2 0.00 0.00 0.15 -0.04 1.90 2.02 1z9vA12 ARG 67 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1z9vA12 ARG 67 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 1z9vA12 ARG 67 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1z9vA12 ARG 67 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1z9vA12 ARG 67 HD3 0.02 -0.02 0.14 -0.04 3.22 3.32 1z9vA12 SER 68 H 0.00 -0.03 -0.01 -0.55 8.46 7.87 1z9vA12 SER 68 HA 0.00 0.28 0.92 -0.75 4.49 4.94 1z9vA12 SER 68 HB2 0.00 0.02 0.18 -0.04 3.95 4.10 1z9vA12 SER 68 HB3 0.00 0.20 0.16 -0.04 3.93 4.25 1z9vA12 THR 69 H 0.01 0.54 -0.85 -0.55 8.28 7.43 1z9vA12 THR 69 HA 0.00 0.08 0.42 -0.75 4.39 4.14 1z9vA12 THR 69 HB 0.01 -0.04 -0.10 -0.04 4.32 4.14 1z9vA12 THR 69 HG23 0.01 0.01 0.11 -0.04 1.22 1.31 1z9vA12 VAL 70 H 0.01 0.06 0.15 -0.55 8.24 7.90 1z9vA12 VAL 70 HA 0.02 0.43 0.80 -0.75 4.13 4.62 1z9vA12 VAL 70 HB 0.02 0.02 0.03 -0.04 2.12 2.15 1z9vA12 VAL 70 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 1z9vA12 VAL 70 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1z9vA12 MET 71 H 0.03 0.26 0.25 -0.55 8.47 8.45 1z9vA12 MET 71 HA 0.02 0.06 0.89 -0.75 4.52 4.73 1z9vA12 MET 71 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1z9vA12 MET 71 HB3 0.02 0.03 0.05 -0.04 2.03 2.08 1z9vA12 MET 71 HG2 0.03 0.15 0.26 -0.04 2.63 3.02 1z9vA12 MET 71 HG3 0.03 0.08 0.36 -0.04 2.56 2.98 1z9vA12 MET 71 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 1z9vA12 ILE 72 H 0.02 0.39 0.17 -0.55 8.25 8.28 1z9vA12 ILE 72 HA 0.04 0.29 1.09 -0.75 4.18 4.85 1z9vA12 ILE 72 HB 0.03 -0.04 0.18 -0.04 1.89 2.02 1z9vA12 ILE 72 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 1z9vA12 ILE 72 HG13 0.03 0.06 -0.09 -0.04 1.21 1.17 1z9vA12 ILE 72 HG23 0.05 0.01 -0.09 -0.04 0.93 0.85 1z9vA12 ILE 72 HD13 0.02 -0.06 -0.20 -0.04 0.88 0.61 1z9vA12 PRO 73 HA 0.07 -0.13 0.89 -0.51 4.44 4.76 1z9vA12 PRO 73 HB2 0.04 -0.01 0.05 -0.04 2.28 2.32 1z9vA12 PRO 73 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1z9vA12 PRO 73 HG2 0.04 0.03 0.11 -0.04 2.03 2.16 1z9vA12 PRO 73 HG3 0.03 -0.00 -0.03 -0.04 2.03 1.99 1z9vA12 PRO 73 HD2 0.06 0.05 0.13 -0.04 3.68 3.87 1z9vA12 PRO 73 HD3 0.04 0.56 0.06 -0.04 3.65 4.27 1z9vA12 TYR 74 H 0.13 0.73 -0.04 -0.55 8.29 8.56 1z9vA12 TYR 74 HA 0.02 0.23 0.79 -0.75 4.56 4.83 1z9vA12 TYR 74 HB2 0.01 -0.01 -0.22 -0.04 3.06 2.80 1z9vA12 TYR 74 HB3 0.01 -0.08 0.00 -0.04 2.98 2.87 1z9vA12 TYR 74 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 1z9vA12 TYR 74 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1z9vA12 THR 75 H -0.01 0.13 -0.21 -0.55 8.28 7.64 1z9vA12 THR 75 HA -0.06 0.58 1.28 -0.75 4.39 5.44 1z9vA12 THR 75 HB -0.03 -0.02 0.00 -0.04 4.32 4.23 1z9vA12 THR 75 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 1z9vA12 LYS 76 H -0.15 0.12 0.09 -0.55 8.42 7.93 1z9vA12 LYS 76 HA -0.11 0.30 0.83 -0.75 4.32 4.58 1z9vA12 LYS 76 HB2 -0.39 -0.01 -0.06 -0.04 1.87 1.36 1z9vA12 LYS 76 HB3 -0.17 -0.09 0.19 -0.04 1.79 1.67 1z9vA12 LYS 76 HG2 -0.07 0.08 -0.15 -0.04 1.46 1.28 1z9vA12 LYS 76 HG3 -0.10 0.09 -0.02 -0.04 1.46 1.38 1z9vA12 LYS 76 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.60 1z9vA12 LYS 76 HD3 -0.14 -0.04 -0.02 -0.04 1.68 1.44 1z9vA12 LYS 76 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1z9vA12 LYS 76 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1z9vA12 PRO 77 HA 0.00 0.21 0.67 -0.51 4.44 4.81 1z9vA12 PRO 77 HB2 0.07 -0.16 0.14 -0.04 2.28 2.28 1z9vA12 PRO 77 HB3 0.01 0.14 -0.04 -0.04 2.02 2.09 1z9vA12 PRO 77 HG2 0.14 -0.15 0.09 -0.04 2.03 2.06 1z9vA12 PRO 77 HG3 0.03 0.05 -0.02 -0.04 2.03 2.05 1z9vA12 PRO 77 HD2 0.03 0.11 -0.04 -0.04 3.68 3.74 1z9vA12 PRO 77 HD3 -0.01 0.56 0.02 -0.04 3.65 4.19 1z9vA12 CYS 78 H 0.06 0.10 0.07 -0.55 8.50 8.18 1z9vA12 CYS 78 HA 0.03 0.19 0.54 -0.75 4.58 4.58 1z9vA12 CYS 78 HB2 0.03 -0.04 0.07 -0.04 2.97 2.99 1z9vA12 CYS 78 HB3 0.07 -0.05 0.07 -0.04 2.97 3.02 1z9vA12 TYR 79 H 0.17 -0.11 -0.35 -0.55 8.29 7.44 1z9vA12 TYR 79 HA 0.04 0.21 0.72 -0.75 4.56 4.78 1z9vA12 TYR 79 HB2 0.10 0.08 -0.10 -0.04 3.06 3.10 1z9vA12 TYR 79 HB3 0.14 -0.11 0.14 -0.04 2.98 3.10 1z9vA12 TYR 79 HD2 0.11 -0.01 -0.34 -0.04 7.15 6.87 1z9vA12 TYR 79 HE2 -0.09 -0.05 -0.18 -0.04 6.85 6.49 1z9vA12 GLY 80 H 0.33 0.14 0.14 -0.55 8.43 8.50 1z9vA12 GLY 80 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1z9vA12 GLY 80 HA3 0.07 0.46 0.37 -0.51 4.01 4.40 1z9vA12 THR 81 H 0.07 0.83 0.46 -0.55 8.28 9.09 1z9vA12 THR 81 HA 0.09 0.15 1.09 -0.75 4.39 4.96 1z9vA12 THR 81 HB 0.05 -0.07 0.13 -0.04 4.32 4.39 1z9vA12 THR 81 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 1z9vA12 ALA 82 H 0.08 0.17 0.20 -0.55 8.40 8.30 1z9vA12 ALA 82 HA 0.13 0.18 0.95 -0.75 4.34 4.85 1z9vA12 ALA 82 HB3 0.20 -0.01 -0.05 -0.04 1.41 1.51 1z9vA12 VAL 83 H 0.08 0.65 0.34 -0.55 8.24 8.76 1z9vA12 VAL 83 HA 0.05 0.29 1.13 -0.75 4.13 4.84 1z9vA12 VAL 83 HB 0.05 -0.06 0.09 -0.04 2.12 2.16 1z9vA12 VAL 83 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1z9vA12 VAL 83 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1z9vA12 VAL 84 H 0.04 0.21 0.24 -0.55 8.24 8.19 1z9vA12 VAL 84 HA 0.08 0.18 1.03 -0.75 4.13 4.67 1z9vA12 VAL 84 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 1z9vA12 VAL 84 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 1z9vA12 VAL 84 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1z9vA12 GLU 85 H 0.05 0.45 0.23 -0.55 8.60 8.78 1z9vA12 GLU 85 HA 0.02 0.36 0.41 -0.75 4.29 4.32 1z9vA12 GLU 85 HB2 0.01 0.05 -0.28 -0.04 2.09 1.83 1z9vA12 GLU 85 HB3 -0.00 -0.08 -0.06 -0.04 1.99 1.80 1z9vA12 GLU 85 HG2 0.00 0.01 -0.39 -0.04 2.34 1.92 1z9vA12 GLU 85 HG3 0.00 -0.07 -0.21 -0.04 2.34 2.03 1z9vA12 LEU 86 H 0.01 0.66 0.39 -0.55 8.37 8.88 1z9vA12 LEU 86 HA 0.01 0.05 1.05 -0.75 4.35 4.70 1z9vA12 LEU 86 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1z9vA12 LEU 86 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1z9vA12 LEU 86 HG 0.00 -0.18 -0.04 -0.04 1.64 1.38 1z9vA12 LEU 86 HD13 0.01 0.04 0.02 -0.04 0.93 0.96 1z9vA12 LEU 86 HD23 0.00 0.02 -0.13 -0.04 0.89 0.75 1z9vA12 PRO 87 HA -0.01 0.15 0.45 -0.51 4.44 4.53 1z9vA12 PRO 87 HB2 -0.01 0.03 0.18 -0.04 2.28 2.44 1z9vA12 PRO 87 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 1z9vA12 PRO 87 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 1z9vA12 PRO 87 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1z9vA12 PRO 87 HD2 -0.01 0.10 0.23 -0.04 3.68 3.97 1z9vA12 PRO 87 HD3 -0.02 0.05 0.35 -0.04 3.65 4.00 1z9vA12 VAL 88 H -0.00 0.20 -0.84 -0.55 8.24 7.05 1z9vA12 VAL 88 HA -0.00 0.17 0.83 -0.75 4.13 4.37 1z9vA12 VAL 88 HB -0.00 0.01 -0.06 -0.04 2.12 2.02 1z9vA12 VAL 88 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1z9vA12 VAL 88 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 1z9vA12 ASP 89 H -0.00 0.13 0.14 -0.55 8.40 8.11 1z9vA12 ASP 89 HA -0.00 0.19 0.41 -0.75 4.63 4.47 1z9vA12 ASP 89 HB2 -0.00 -0.01 0.16 -0.04 2.71 2.81 1z9vA12 ASP 89 HB3 -0.00 -0.05 0.11 -0.04 2.70 2.72 1z9vA12 PRO 90 HA 0.00 0.12 0.36 -0.51 4.44 4.42 1z9vA12 PRO 90 HB2 0.00 0.08 0.10 -0.04 2.28 2.42 1z9vA12 PRO 90 HB3 0.00 -0.07 0.20 -0.04 2.02 2.11 1z9vA12 PRO 90 HG2 0.00 0.07 0.05 -0.04 2.03 2.11 1z9vA12 PRO 90 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1z9vA12 PRO 90 HD2 -0.00 0.12 0.25 -0.04 3.68 4.01 1z9vA12 PRO 90 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 1z9vA12 GLU 91 H -0.00 0.09 -0.72 -0.55 8.60 7.42 1z9vA12 GLU 91 HA -0.00 0.11 0.44 -0.75 4.29 4.08 1z9vA12 GLU 91 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 1z9vA12 GLU 91 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1z9vA12 GLU 91 HG2 -0.00 -0.10 -0.03 -0.04 2.34 2.17 1z9vA12 GLU 91 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.24 1z9vA12 GLU 92 H -0.00 0.47 -0.23 -0.55 8.60 8.29 1z9vA12 GLU 92 HA -0.01 0.06 0.33 -0.75 4.29 3.93 1z9vA12 GLU 92 HB2 -0.00 0.14 0.03 -0.04 2.09 2.21 1z9vA12 GLU 92 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1z9vA12 GLU 92 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 1z9vA12 GLU 92 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1z9vA12 ILE 93 H -0.00 0.32 -0.57 -0.55 8.25 7.44 1z9vA12 ILE 93 HA 0.00 0.07 0.30 -0.75 4.18 3.79 1z9vA12 ILE 93 HB 0.00 0.20 0.16 -0.04 1.89 2.21 1z9vA12 ILE 93 HG12 0.00 -0.09 0.07 -0.04 1.49 1.43 1z9vA12 ILE 93 HG13 0.00 -0.02 0.06 -0.04 1.21 1.21 1z9vA12 ILE 93 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1z9vA12 ILE 93 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1z9vA12 GLU 94 H -0.00 0.30 -0.23 -0.55 8.60 8.12 1z9vA12 GLU 94 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1z9vA12 GLU 94 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 1z9vA12 GLU 94 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1z9vA12 GLU 94 HG2 -0.00 0.02 0.14 -0.04 2.34 2.46 1z9vA12 GLU 94 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1z9vA12 ARG 95 H -0.00 0.27 -0.22 -0.55 8.46 7.95 1z9vA12 ARG 95 HA -0.00 0.06 0.46 -0.75 4.34 4.11 1z9vA12 ARG 95 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.92 1z9vA12 ARG 95 HB3 -0.01 0.07 0.17 -0.04 1.80 2.00 1z9vA12 ARG 95 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.57 1z9vA12 ARG 95 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.60 1z9vA12 ARG 95 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 1z9vA12 ARG 95 HD3 -0.01 0.11 -0.30 -0.04 3.22 2.98 1z9vA12 ILE 96 H -0.00 0.64 -0.07 -0.55 8.25 8.27 1z9vA12 ILE 96 HA 0.00 0.03 0.28 -0.75 4.18 3.73 1z9vA12 ILE 96 HB 0.00 -0.00 0.06 -0.04 1.89 1.92 1z9vA12 ILE 96 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1z9vA12 ILE 96 HG13 -0.01 0.14 0.01 -0.04 1.21 1.31 1z9vA12 ILE 96 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1z9vA12 ILE 96 HD13 -0.00 -0.04 -0.13 -0.04 0.88 0.67 1z9vA12 LEU 97 H 0.00 0.44 -0.43 -0.55 8.37 7.84 1z9vA12 LEU 97 HA 0.01 0.07 0.52 -0.75 4.35 4.19 1z9vA12 LEU 97 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1z9vA12 LEU 97 HB3 0.00 0.12 0.13 -0.04 1.64 1.85 1z9vA12 LEU 97 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1z9vA12 LEU 97 HD13 0.00 -0.02 0.10 -0.04 0.93 0.97 1z9vA12 LEU 97 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1z9vA12 GLU 98 H 0.00 0.31 -0.30 -0.55 8.60 8.07 1z9vA12 GLU 98 HA 0.00 0.10 0.69 -0.75 4.29 4.33 1z9vA12 GLU 98 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1z9vA12 GLU 98 HB3 0.00 0.14 0.22 -0.04 1.99 2.31 1z9vA12 GLU 98 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1z9vA12 GLU 98 HG3 0.00 -0.01 -0.13 -0.04 2.34 2.17 1z9vA12 VAL 99 H 0.01 0.58 0.07 -0.55 8.24 8.34 1z9vA12 VAL 99 HA 0.01 0.00 0.38 -0.75 4.13 3.77 1z9vA12 VAL 99 HB 0.00 0.01 0.01 -0.04 2.12 2.10 1z9vA12 VAL 99 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1z9vA12 VAL 99 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 1z9vA12 ALA 100 H 0.02 0.02 -1.21 -0.55 8.40 6.69 1z9vA12 ALA 100 HA 0.05 -0.01 0.27 -0.75 4.34 3.90 1z9vA12 ALA 100 HB3 0.02 -0.04 0.07 -0.04 1.41 1.42 1z9vA12 GLU 101 H 0.03 0.12 -0.13 -0.55 8.60 8.07 1z9vA12 GLU 101 HA 0.05 0.20 0.70 -0.75 4.29 4.49 1z9vA12 GLU 101 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1z9vA12 GLU 101 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1z9vA12 GLU 101 HG2 0.02 0.06 -0.17 -0.04 2.34 2.21 1z9vA12 GLU 101 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1z9vA12 PRO 102 HA 0.02 0.21 0.65 -0.51 4.44 4.81 1z9vA12 PRO 102 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1z9vA12 PRO 102 HB3 0.01 0.01 -0.01 -0.04 2.02 1.98 1z9vA12 PRO 102 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1z9vA12 PRO 102 HG3 0.01 -0.00 0.01 -0.04 2.03 2.00 1z9vA12 PRO 102 HD2 0.02 0.21 -0.02 -0.04 3.68 3.85 1z9vA12 PRO 102 HD3 0.02 -0.03 0.12 -0.04 3.65 3.72