============================================================================= 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 0.374 4.592 -12.376 -99.200 -91.000 PHE 4 1.000 -0.330 11.611 -4.528 -99.200 -91.000 TYR 9 0.840 -11.285 0.038 -4.160 -99.200 -91.000 TYR 16 0.840 -5.155 -0.055 -0.239 -99.200 -91.000 HIS 19 0.900 -13.832 7.305 5.014 -99.200 -91.000 PHE 25 1.000 4.493 10.585 -3.456 -99.200 -91.000 HIS 41 0.900 5.624 -1.754 -8.760 -99.200 -91.000 TYR 74 0.840 -4.791 -14.179 1.781 -99.200 -91.000 TYR 79 0.840 -6.855 -1.787 -3.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z9vA4 HIS 1 H 0.09 0.00 0.02 -0.55 8.41 7.97 1z9vA4 HIS 1 HA -0.01 -0.07 0.20 -0.75 4.63 3.99 1z9vA4 HIS 1 HB2 0.01 -0.01 0.06 -0.04 3.26 3.27 1z9vA4 HIS 1 HB3 0.01 0.00 0.14 -0.04 3.20 3.30 1z9vA4 HIS 1 HD2 -0.04 -0.07 -0.10 -0.04 6.97 6.71 1z9vA4 HIS 1 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.62 1z9vA4 MET 2 H -0.14 0.19 0.15 -0.55 8.47 8.12 1z9vA4 MET 2 HA -0.30 0.35 0.90 -0.75 4.52 4.72 1z9vA4 MET 2 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.07 1z9vA4 MET 2 HB3 -0.76 -0.02 -0.13 -0.04 2.03 1.08 1z9vA4 MET 2 HG2 0.38 -0.00 -0.05 -0.04 2.63 2.92 1z9vA4 MET 2 HG3 0.19 0.09 0.04 -0.04 2.56 2.83 1z9vA4 MET 2 HE3 0.19 0.01 -0.07 -0.04 2.10 2.20 1z9vA4 THR 3 H -0.64 0.64 0.12 -0.55 8.28 7.86 1z9vA4 THR 3 HA -0.41 0.16 1.06 -0.75 4.39 4.44 1z9vA4 THR 3 HB -0.30 0.07 -0.03 -0.04 4.32 4.02 1z9vA4 THR 3 HG23 -0.25 0.04 0.06 -0.04 1.22 1.03 1z9vA4 PHE 4 H -0.20 0.14 0.19 -0.55 8.34 7.92 1z9vA4 PHE 4 HA -0.12 0.41 0.81 -0.75 4.62 4.97 1z9vA4 PHE 4 HB2 -0.09 -0.02 0.02 -0.04 3.15 3.01 1z9vA4 PHE 4 HB3 -0.09 0.05 0.21 -0.04 3.06 3.18 1z9vA4 PHE 4 HD2 -0.17 0.23 0.09 -0.04 7.28 7.40 1z9vA4 PHE 4 HE2 -0.53 -0.00 -0.08 -0.04 7.38 6.73 1z9vA4 PHE 4 HZ -1.18 -0.01 -0.12 -0.04 7.32 5.97 1z9vA4 CYS 5 H -0.05 -0.01 0.12 -0.55 8.50 8.02 1z9vA4 CYS 5 HA 0.05 0.11 0.76 -0.75 4.58 4.74 1z9vA4 CYS 5 HB2 0.03 -0.03 0.06 -0.04 2.97 2.99 1z9vA4 CYS 5 HB3 0.03 0.08 0.10 -0.04 2.97 3.13 1z9vA4 LEU 6 H 0.05 0.27 0.22 -0.55 8.37 8.36 1z9vA4 LEU 6 HA 0.05 0.29 0.98 -0.75 4.35 4.91 1z9vA4 LEU 6 HB2 0.03 -0.08 0.03 -0.04 1.64 1.59 1z9vA4 LEU 6 HB3 0.00 0.03 -0.04 -0.04 1.64 1.60 1z9vA4 LEU 6 HG 0.02 0.25 0.10 -0.04 1.64 1.98 1z9vA4 LEU 6 HD13 0.04 -0.06 0.19 -0.04 0.93 1.06 1z9vA4 LEU 6 HD23 0.07 -0.08 0.03 -0.04 0.89 0.87 1z9vA4 GLU 7 H 0.06 0.14 0.16 -0.55 8.60 8.42 1z9vA4 GLU 7 HA 0.12 0.13 0.30 -0.75 4.29 4.09 1z9vA4 GLU 7 HB2 0.08 0.02 0.09 -0.04 2.09 2.24 1z9vA4 GLU 7 HB3 0.04 0.04 0.09 -0.04 1.99 2.13 1z9vA4 GLU 7 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1z9vA4 GLU 7 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 1z9vA4 THR 8 H 0.08 0.03 -0.59 -0.55 8.28 7.26 1z9vA4 THR 8 HA 0.05 0.15 0.38 -0.75 4.39 4.22 1z9vA4 THR 8 HB 0.06 0.10 -0.02 -0.04 4.32 4.43 1z9vA4 THR 8 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 1z9vA4 TYR 9 H 0.20 0.20 -0.40 -0.55 8.29 7.74 1z9vA4 TYR 9 HA 0.05 0.15 0.44 -0.75 4.56 4.45 1z9vA4 TYR 9 HB2 0.10 -0.03 0.05 -0.04 3.06 3.13 1z9vA4 TYR 9 HB3 0.10 0.00 0.11 -0.04 2.98 3.15 1z9vA4 TYR 9 HD2 0.12 -0.10 -0.10 -0.04 7.15 7.03 1z9vA4 TYR 9 HE2 0.10 0.02 -0.14 -0.04 6.85 6.79 1z9vA4 LEU 10 H 0.11 0.06 -0.54 -0.55 8.37 7.45 1z9vA4 LEU 10 HA -0.01 0.06 -0.12 -0.75 4.35 3.53 1z9vA4 LEU 10 HB2 0.11 -0.15 -0.00 -0.04 1.64 1.55 1z9vA4 LEU 10 HB3 0.05 0.22 0.08 -0.04 1.64 1.95 1z9vA4 LEU 10 HG 0.07 0.01 -0.04 -0.04 1.64 1.64 1z9vA4 LEU 10 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 1z9vA4 LEU 10 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 1z9vA4 GLN 11 H 0.01 0.19 -0.47 -0.55 8.47 7.65 1z9vA4 GLN 11 HA -0.02 0.04 0.22 -0.75 4.36 3.85 1z9vA4 GLN 11 HB2 0.01 0.21 0.05 -0.04 2.15 2.37 1z9vA4 GLN 11 HB3 -0.01 -0.00 0.00 -0.04 2.02 1.97 1z9vA4 GLN 11 HG2 0.01 -0.04 0.01 -0.04 2.40 2.33 1z9vA4 GLN 11 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.36 1z9vA4 GLN 11 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 1z9vA4 GLN 11 HE22 0.02 -0.04 -0.13 -0.04 7.69 7.51 1z9vA4 GLN 12 H -0.13 0.23 -0.92 -0.55 8.47 7.10 1z9vA4 GLN 12 HA -0.08 0.10 0.72 -0.75 4.36 4.35 1z9vA4 GLN 12 HB2 -0.53 0.12 0.15 -0.04 2.15 1.85 1z9vA4 GLN 12 HB3 -0.14 -0.05 0.07 -0.04 2.02 1.86 1z9vA4 GLN 12 HG2 -0.06 0.01 0.09 -0.04 2.40 2.40 1z9vA4 GLN 12 HG3 0.06 -0.06 0.03 -0.04 2.39 2.37 1z9vA4 GLN 12 HE21 0.04 0.37 0.01 -0.04 6.97 7.35 1z9vA4 GLN 12 HE22 0.02 -0.08 -0.08 -0.04 7.69 7.51 1z9vA4 SER 13 H -0.26 0.30 -0.05 -0.55 8.46 7.90 1z9vA4 SER 13 HA -0.09 0.05 0.52 -0.75 4.49 4.22 1z9vA4 SER 13 HB2 -0.21 -0.04 0.10 -0.04 3.95 3.76 1z9vA4 SER 13 HB3 -0.08 -0.06 0.07 -0.04 3.93 3.83 1z9vA4 GLY 14 H -0.27 0.28 0.21 -0.55 8.43 8.10 1z9vA4 GLY 14 HA2 -0.00 0.16 0.85 -0.51 4.01 4.51 1z9vA4 GLY 14 HA3 0.01 0.04 0.28 -0.51 4.01 3.84 1z9vA4 GLU 15 H 0.07 0.14 0.12 -0.55 8.60 8.39 1z9vA4 GLU 15 HA 0.29 0.15 0.66 -0.75 4.29 4.63 1z9vA4 GLU 15 HB2 0.13 0.02 0.02 -0.04 2.09 2.21 1z9vA4 GLU 15 HB3 -0.01 0.16 0.05 -0.04 1.99 2.14 1z9vA4 GLU 15 HG2 0.06 -0.28 0.12 -0.04 2.34 2.19 1z9vA4 GLU 15 HG3 0.14 0.17 -0.09 -0.04 2.34 2.53 1z9vA4 TYR 16 H 0.15 0.05 0.18 -0.55 8.29 8.12 1z9vA4 TYR 16 HA -0.04 0.25 0.79 -0.75 4.56 4.81 1z9vA4 TYR 16 HB2 -0.34 0.10 -0.05 -0.04 3.06 2.73 1z9vA4 TYR 16 HB3 -0.36 -0.05 0.05 -0.04 2.98 2.58 1z9vA4 TYR 16 HD2 -0.39 -0.01 0.01 -0.04 7.15 6.71 1z9vA4 TYR 16 HE2 -0.26 -0.01 -0.07 -0.04 6.85 6.47 1z9vA4 GLU 17 H -0.05 0.08 0.02 -0.55 8.60 8.10 1z9vA4 GLU 17 HA -0.26 0.44 0.87 -0.75 4.29 4.59 1z9vA4 GLU 17 HB2 -0.04 -0.09 0.02 -0.04 2.09 1.93 1z9vA4 GLU 17 HB3 -0.08 -0.20 0.08 -0.04 1.99 1.75 1z9vA4 GLU 17 HG2 -0.06 -0.01 -0.11 -0.04 2.34 2.12 1z9vA4 GLU 17 HG3 -0.18 0.06 -0.11 -0.04 2.34 2.07 1z9vA4 ILE 18 H -0.10 0.12 -0.01 -0.55 8.25 7.71 1z9vA4 ILE 18 HA -0.22 0.32 0.95 -0.75 4.18 4.48 1z9vA4 ILE 18 HB -0.10 -0.01 -0.16 -0.04 1.89 1.58 1z9vA4 ILE 18 HG12 -0.05 0.01 0.08 -0.04 1.49 1.49 1z9vA4 ILE 18 HG13 -0.10 0.03 0.02 -0.04 1.21 1.12 1z9vA4 ILE 18 HG23 -0.05 0.01 0.02 -0.04 0.93 0.87 1z9vA4 ILE 18 HD13 -0.04 0.00 -0.01 -0.04 0.88 0.79 1z9vA4 HIS 19 H -0.11 0.08 -0.27 -0.55 8.41 7.56 1z9vA4 HIS 19 HA -0.00 -0.03 0.24 -0.75 4.63 4.09 1z9vA4 HIS 19 HB2 -0.01 0.18 -0.08 -0.04 3.26 3.32 1z9vA4 HIS 19 HB3 -0.00 0.00 0.19 -0.04 3.20 3.35 1z9vA4 HIS 19 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.89 1z9vA4 HIS 19 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1z9vA4 MET 20 H 0.02 -0.13 -0.30 -0.55 8.47 7.51 1z9vA4 MET 20 HA 0.03 0.25 0.81 -0.75 4.52 4.85 1z9vA4 MET 20 HB2 -0.01 -0.12 -0.06 -0.04 2.15 1.92 1z9vA4 MET 20 HB3 0.00 -0.05 0.15 -0.04 2.03 2.08 1z9vA4 MET 20 HG2 0.02 0.28 -0.29 -0.04 2.63 2.59 1z9vA4 MET 20 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.53 1z9vA4 MET 20 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 1z9vA4 LYS 21 H 0.01 0.17 0.15 -0.55 8.42 8.19 1z9vA4 LYS 21 HA 0.03 0.11 0.67 -0.75 4.32 4.37 1z9vA4 LYS 21 HB2 0.02 -0.08 0.03 -0.04 1.87 1.81 1z9vA4 LYS 21 HB3 0.03 0.18 -0.01 -0.04 1.79 1.95 1z9vA4 LYS 21 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1z9vA4 LYS 21 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.36 1z9vA4 LYS 21 HD2 0.01 0.05 -0.00 -0.04 1.69 1.70 1z9vA4 LYS 21 HD3 0.02 -0.03 -0.21 -0.04 1.68 1.41 1z9vA4 LYS 21 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1z9vA4 LYS 21 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1z9vA4 ARG 22 H 0.05 0.21 0.26 -0.55 8.46 8.43 1z9vA4 ARG 22 HA -0.02 0.05 1.15 -0.75 4.34 4.76 1z9vA4 ARG 22 HB2 -0.09 0.01 -0.04 -0.04 1.90 1.74 1z9vA4 ARG 22 HB3 -0.04 -0.05 -0.05 -0.04 1.80 1.61 1z9vA4 ARG 22 HG2 0.01 0.03 -0.29 -0.04 1.67 1.37 1z9vA4 ARG 22 HG3 -0.09 0.17 -0.42 -0.04 1.67 1.29 1z9vA4 ARG 22 HD2 -0.03 -0.05 -0.31 -0.04 3.22 2.80 1z9vA4 ARG 22 HD3 -0.06 -0.05 -0.69 -0.04 3.22 2.37 1z9vA4 ALA 23 H -0.00 0.41 0.13 -0.55 8.40 8.40 1z9vA4 ALA 23 HA -0.03 0.24 0.93 -0.75 4.34 4.73 1z9vA4 ALA 23 HB3 0.23 0.08 0.01 -0.04 1.41 1.69 1z9vA4 GLY 24 H -0.54 0.86 0.07 -0.55 8.43 8.27 1z9vA4 GLY 24 HA2 -0.06 0.10 1.12 -0.51 4.01 4.67 1z9vA4 GLY 24 HA3 -0.20 0.03 0.33 -0.51 4.01 3.66 1z9vA4 PHE 25 H 0.22 0.48 0.09 -0.55 8.34 8.58 1z9vA4 PHE 25 HA -0.11 0.02 0.47 -0.75 4.62 4.25 1z9vA4 PHE 25 HB2 0.03 0.00 0.21 -0.04 3.15 3.35 1z9vA4 PHE 25 HB3 0.05 0.06 0.02 -0.04 3.06 3.14 1z9vA4 PHE 25 HD2 0.11 0.05 -0.01 -0.04 7.28 7.39 1z9vA4 PHE 25 HE2 0.17 0.04 -0.05 -0.04 7.38 7.50 1z9vA4 PHE 25 HZ 0.12 0.12 -0.06 -0.04 7.32 7.46 1z9vA4 ARG 26 H 0.19 0.33 0.15 -0.55 8.46 8.58 1z9vA4 ARG 26 HA 0.13 0.29 0.69 -0.75 4.34 4.70 1z9vA4 ARG 26 HB2 0.11 -0.15 -0.05 -0.04 1.90 1.77 1z9vA4 ARG 26 HB3 0.14 0.48 0.20 -0.04 1.80 2.58 1z9vA4 ARG 26 HG2 0.12 -0.08 -0.11 -0.04 1.67 1.56 1z9vA4 ARG 26 HG3 0.07 -0.01 -0.11 -0.04 1.67 1.58 1z9vA4 ARG 26 HD2 0.07 -0.06 0.00 -0.04 3.22 3.19 1z9vA4 ARG 26 HD3 0.09 0.29 0.12 -0.04 3.22 3.68 1z9vA4 GLU 27 H 0.05 0.15 -0.29 -0.55 8.60 7.97 1z9vA4 GLU 27 HA -0.05 0.21 0.37 -0.75 4.29 4.06 1z9vA4 GLU 27 HB2 0.04 -0.35 -0.03 -0.04 2.09 1.71 1z9vA4 GLU 27 HB3 -0.00 0.10 -0.12 -0.04 1.99 1.93 1z9vA4 GLU 27 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1z9vA4 GLU 27 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38 1z9vA4 CYS 28 H -0.06 0.19 -0.88 -0.55 8.50 7.20 1z9vA4 CYS 28 HA -0.15 0.01 0.35 -0.75 4.58 4.03 1z9vA4 CYS 28 HB2 -0.27 0.29 0.13 -0.04 2.97 3.07 1z9vA4 CYS 28 HB3 -0.11 0.29 -0.11 -0.04 2.97 2.99 1z9vA4 ALA 29 H -0.04 0.33 -0.31 -0.55 8.40 7.83 1z9vA4 ALA 29 HA 0.19 0.10 0.37 -0.75 4.34 4.24 1z9vA4 ALA 29 HB3 -0.18 0.04 0.07 -0.04 1.41 1.30 1z9vA4 ALA 30 H -0.50 0.08 -0.30 -0.55 8.40 7.13 1z9vA4 ALA 30 HA -0.14 0.09 0.30 -0.75 4.34 3.84 1z9vA4 ALA 30 HB3 -0.12 0.05 0.01 -0.04 1.41 1.31 1z9vA4 MET 31 H -0.09 0.54 -0.30 -0.55 8.47 8.08 1z9vA4 MET 31 HA 0.00 0.01 0.16 -0.75 4.52 3.94 1z9vA4 MET 31 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 1z9vA4 MET 31 HB3 -0.06 -0.01 0.03 -0.04 2.03 1.94 1z9vA4 MET 31 HG2 -0.07 0.43 0.10 -0.04 2.63 3.05 1z9vA4 MET 31 HG3 -0.02 0.04 -0.37 -0.04 2.56 2.16 1z9vA4 MET 31 HE3 -0.11 -0.00 -0.07 -0.04 2.10 1.88 1z9vA4 ILE 32 H -0.02 0.33 -0.54 -0.55 8.25 7.46 1z9vA4 ILE 32 HA -0.04 0.05 0.29 -0.75 4.18 3.72 1z9vA4 ILE 32 HB 0.00 0.22 0.12 -0.04 1.89 2.19 1z9vA4 ILE 32 HG12 0.07 0.22 0.07 -0.04 1.49 1.80 1z9vA4 ILE 32 HG13 0.13 -0.05 0.01 -0.04 1.21 1.26 1z9vA4 ILE 32 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1z9vA4 ILE 32 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 1z9vA4 GLU 33 H -0.04 0.36 -0.23 -0.55 8.60 8.15 1z9vA4 GLU 33 HA -0.04 0.14 0.54 -0.75 4.29 4.18 1z9vA4 GLU 33 HB2 -0.00 0.07 0.08 -0.04 2.09 2.19 1z9vA4 GLU 33 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1z9vA4 GLU 33 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 1z9vA4 GLU 33 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1z9vA4 LYS 34 H -0.04 0.50 -0.17 -0.55 8.42 8.14 1z9vA4 LYS 34 HA -0.03 -0.08 0.26 -0.75 4.32 3.72 1z9vA4 LYS 34 HB2 0.03 0.06 -0.04 -0.04 1.87 1.88 1z9vA4 LYS 34 HB3 0.07 -0.03 -0.24 -0.04 1.79 1.55 1z9vA4 LYS 34 HG2 0.03 0.24 0.01 -0.04 1.46 1.70 1z9vA4 LYS 34 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1z9vA4 LYS 34 HD2 0.03 -0.09 -0.16 -0.04 1.69 1.43 1z9vA4 LYS 34 HD3 -0.01 -0.12 -0.80 -0.04 1.68 0.71 1z9vA4 LYS 34 HE2 -0.03 0.07 -0.21 -0.04 2.99 2.78 1z9vA4 LYS 34 HE3 0.04 0.00 -0.31 -0.04 2.99 2.69 1z9vA4 LYS 35 H -0.22 0.22 -0.83 -0.55 8.42 7.04 1z9vA4 LYS 35 HA -0.74 0.13 0.25 -0.75 4.32 3.21 1z9vA4 LYS 35 HB2 -0.30 0.00 0.06 -0.04 1.87 1.59 1z9vA4 LYS 35 HB3 -0.65 -0.07 0.00 -0.04 1.79 1.03 1z9vA4 LYS 35 HG2 -0.15 -0.13 0.02 -0.04 1.46 1.16 1z9vA4 LYS 35 HG3 -0.17 0.44 0.06 -0.04 1.46 1.75 1z9vA4 LYS 35 HD2 -0.12 0.03 -0.30 -0.04 1.69 1.26 1z9vA4 LYS 35 HD3 -0.10 -0.05 -0.17 -0.04 1.68 1.32 1z9vA4 LYS 35 HE2 -0.06 0.20 0.08 -0.04 2.99 3.17 1z9vA4 LYS 35 HE3 -0.05 -0.09 -0.02 -0.04 2.99 2.79 1z9vA4 ALA 36 H -0.12 0.37 -0.45 -0.55 8.40 7.66 1z9vA4 ALA 36 HA -0.06 0.08 0.56 -0.75 4.34 4.16 1z9vA4 ALA 36 HB3 -0.03 -0.04 0.09 -0.04 1.41 1.39 1z9vA4 ARG 37 H -0.04 0.06 -0.11 -0.55 8.46 7.83 1z9vA4 ARG 37 HA -0.01 0.16 0.50 -0.75 4.34 4.23 1z9vA4 ARG 37 HB2 0.03 0.13 -0.18 -0.04 1.90 1.84 1z9vA4 ARG 37 HB3 0.05 -0.13 0.09 -0.04 1.80 1.78 1z9vA4 ARG 37 HG2 0.20 -0.03 -0.09 -0.04 1.67 1.71 1z9vA4 ARG 37 HG3 0.10 0.06 0.10 -0.04 1.67 1.88 1z9vA4 ARG 37 HD2 0.08 0.02 0.01 -0.04 3.22 3.28 1z9vA4 ARG 37 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.25 1z9vA4 ARG 38 H 0.03 0.22 0.12 -0.55 8.46 8.27 1z9vA4 ARG 38 HA 0.03 0.35 0.60 -0.75 4.34 4.57 1z9vA4 ARG 38 HB2 0.08 -0.00 -0.06 -0.04 1.90 1.87 1z9vA4 ARG 38 HB3 0.09 0.10 0.03 -0.04 1.80 1.99 1z9vA4 ARG 38 HG2 0.14 -0.06 -0.06 -0.04 1.67 1.66 1z9vA4 ARG 38 HG3 0.08 -0.05 -0.03 -0.04 1.67 1.63 1z9vA4 ARG 38 HD2 0.12 0.03 -0.05 -0.04 3.22 3.28 1z9vA4 ARG 38 HD3 0.30 0.04 0.05 -0.04 3.22 3.57 1z9vA4 VAL 39 H 0.03 0.38 0.25 -0.55 8.24 8.35 1z9vA4 VAL 39 HA 0.03 0.18 0.91 -0.75 4.13 4.50 1z9vA4 VAL 39 HB 0.01 -0.03 -0.14 -0.04 2.12 1.93 1z9vA4 VAL 39 HG13 0.03 0.05 0.03 -0.04 0.97 1.04 1z9vA4 VAL 39 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 1z9vA4 VAL 40 H 0.04 0.15 0.20 -0.55 8.24 8.08 1z9vA4 VAL 40 HA 0.06 0.64 1.14 -0.75 4.13 5.21 1z9vA4 VAL 40 HB 0.04 -0.01 -0.01 -0.04 2.12 2.09 1z9vA4 VAL 40 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.92 1z9vA4 VAL 40 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 1z9vA4 HIS 41 H 0.11 0.50 0.37 -0.55 8.41 8.84 1z9vA4 HIS 41 HA 0.01 0.15 0.72 -0.75 4.63 4.76 1z9vA4 HIS 41 HB2 0.02 0.05 -0.19 -0.04 3.26 3.10 1z9vA4 HIS 41 HB3 0.02 -0.08 0.01 -0.04 3.20 3.12 1z9vA4 HIS 41 HD2 0.03 -0.17 -0.45 -0.04 6.97 6.33 1z9vA4 HIS 41 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1z9vA4 ILE 42 H -0.43 0.16 0.14 -0.55 8.25 7.58 1z9vA4 ILE 42 HA -0.06 0.42 1.15 -0.75 4.18 4.93 1z9vA4 ILE 42 HB -0.08 -0.02 0.04 -0.04 1.89 1.79 1z9vA4 ILE 42 HG12 -0.06 -0.01 0.00 -0.04 1.49 1.39 1z9vA4 ILE 42 HG13 -0.04 0.10 0.08 -0.04 1.21 1.31 1z9vA4 ILE 42 HG23 -0.16 -0.00 0.01 -0.04 0.93 0.73 1z9vA4 ILE 42 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.78 1z9vA4 LYS 43 H -0.02 0.48 0.39 -0.55 8.42 8.71 1z9vA4 LYS 43 HA 0.01 -0.04 0.41 -0.75 4.32 3.96 1z9vA4 LYS 43 HB2 -0.03 0.22 0.27 -0.04 1.87 2.29 1z9vA4 LYS 43 HB3 0.02 -0.04 0.21 -0.04 1.79 1.94 1z9vA4 LYS 43 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1z9vA4 LYS 43 HG3 -0.05 -0.04 -0.24 -0.04 1.46 1.08 1z9vA4 LYS 43 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1z9vA4 LYS 43 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1z9vA4 LYS 43 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.87 1z9vA4 LYS 43 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 1z9vA4 PRO 44 HA 0.20 0.12 0.21 -0.51 4.44 4.46 1z9vA4 PRO 44 HB2 0.09 -0.00 -0.16 -0.04 2.28 2.17 1z9vA4 PRO 44 HB3 0.17 0.01 -0.09 -0.04 2.02 2.07 1z9vA4 PRO 44 HG2 0.09 -0.10 0.02 -0.04 2.03 2.00 1z9vA4 PRO 44 HG3 0.17 0.14 -0.43 -0.04 2.03 1.87 1z9vA4 PRO 44 HD2 0.06 0.06 -0.03 -0.04 3.68 3.73 1z9vA4 PRO 44 HD3 0.04 0.18 0.00 -0.04 3.65 3.83 1z9vA4 GLY 45 H 0.08 -0.03 -0.11 -0.55 8.43 7.83 1z9vA4 GLY 45 HA2 0.07 0.21 0.57 -0.51 4.01 4.34 1z9vA4 GLY 45 HA3 0.09 0.09 0.27 -0.51 4.01 3.95 1z9vA4 GLU 46 H 0.05 0.27 0.09 -0.55 8.60 8.47 1z9vA4 GLU 46 HA 0.07 0.39 1.06 -0.75 4.29 5.05 1z9vA4 GLU 46 HB2 -0.01 -0.19 0.01 -0.04 2.09 1.86 1z9vA4 GLU 46 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1z9vA4 GLU 46 HG2 -0.03 0.02 -0.36 -0.04 2.34 1.94 1z9vA4 GLU 46 HG3 -0.05 0.00 -0.36 -0.04 2.34 1.89 1z9vA4 LYS 47 H 0.07 0.84 0.13 -0.55 8.42 8.90 1z9vA4 LYS 47 HA 0.01 0.15 0.87 -0.75 4.32 4.59 1z9vA4 LYS 47 HB2 0.09 -0.08 0.00 -0.04 1.87 1.84 1z9vA4 LYS 47 HB3 0.07 0.11 0.17 -0.04 1.79 2.10 1z9vA4 LYS 47 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 1z9vA4 LYS 47 HG3 0.04 0.14 -0.23 -0.04 1.46 1.36 1z9vA4 LYS 47 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1z9vA4 LYS 47 HD3 0.00 -0.03 -0.15 -0.04 1.68 1.47 1z9vA4 LYS 47 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1z9vA4 LYS 47 HE3 0.00 0.46 0.02 -0.04 2.99 3.42 1z9vA4 ILE 48 H -0.05 0.23 -0.06 -0.55 8.25 7.82 1z9vA4 ILE 48 HA -0.04 0.18 1.39 -0.75 4.18 4.95 1z9vA4 ILE 48 HB -0.16 0.00 0.05 -0.04 1.89 1.74 1z9vA4 ILE 48 HG12 -0.20 0.06 0.00 -0.04 1.49 1.31 1z9vA4 ILE 48 HG13 -0.45 0.17 -0.02 -0.04 1.21 0.86 1z9vA4 ILE 48 HG23 -0.13 -0.04 -0.19 -0.04 0.93 0.53 1z9vA4 ILE 48 HD13 -0.18 -0.02 -0.09 -0.04 0.88 0.55 1z9vA4 LEU 49 H -0.03 0.66 0.35 -0.55 8.37 8.81 1z9vA4 LEU 49 HA -0.02 0.03 0.34 -0.75 4.35 3.95 1z9vA4 LEU 49 HB2 -0.06 0.21 0.03 -0.04 1.64 1.79 1z9vA4 LEU 49 HB3 -0.04 0.00 0.14 -0.04 1.64 1.71 1z9vA4 LEU 49 HG -0.07 -0.20 -0.03 -0.04 1.64 1.30 1z9vA4 LEU 49 HD13 -0.05 -0.03 -0.33 -0.04 0.93 0.48 1z9vA4 LEU 49 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 1z9vA4 GLY 50 H -0.01 0.22 -0.81 -0.55 8.43 7.28 1z9vA4 GLY 50 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1z9vA4 GLY 50 HA3 -0.01 0.12 0.58 -0.51 4.01 4.20 1z9vA4 ALA 51 H -0.04 0.26 -0.71 -0.55 8.40 7.37 1z9vA4 ALA 51 HA -0.03 0.08 0.69 -0.75 4.34 4.33 1z9vA4 ALA 51 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1z9vA4 ARG 52 H -0.04 0.13 0.05 -0.55 8.46 8.04 1z9vA4 ARG 52 HA -0.14 0.08 0.41 -0.75 4.34 3.94 1z9vA4 ARG 52 HB2 -0.05 -0.00 0.19 -0.04 1.90 2.00 1z9vA4 ARG 52 HB3 -0.09 0.03 0.03 -0.04 1.80 1.74 1z9vA4 ARG 52 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.64 1z9vA4 ARG 52 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1z9vA4 ARG 52 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.02 1z9vA4 ARG 52 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1z9vA4 ILE 53 H -0.15 0.36 0.18 -0.55 8.25 8.09 1z9vA4 ILE 53 HA -0.09 0.17 0.89 -0.75 4.18 4.40 1z9vA4 ILE 53 HB -0.10 -0.05 -0.09 -0.04 1.89 1.61 1z9vA4 ILE 53 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.31 1z9vA4 ILE 53 HG13 -0.05 0.06 -0.23 -0.04 1.21 0.95 1z9vA4 ILE 53 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.65 1z9vA4 ILE 53 HD13 -0.06 0.02 -0.31 -0.04 0.88 0.49 1z9vA4 ILE 54 H -0.08 0.18 -0.03 -0.55 8.25 7.78 1z9vA4 ILE 54 HA -0.19 0.36 0.19 -0.75 4.18 3.79 1z9vA4 ILE 54 HB 0.00 0.10 0.00 -0.04 1.89 1.95 1z9vA4 ILE 54 HG12 -0.09 0.09 -0.10 -0.04 1.49 1.36 1z9vA4 ILE 54 HG13 -0.06 -0.05 -0.17 -0.04 1.21 0.88 1z9vA4 ILE 54 HG23 0.16 -0.01 0.08 -0.04 0.93 1.12 1z9vA4 ILE 54 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 1z9vA4 GLY 55 H -0.07 -0.02 -0.23 -0.55 8.43 7.57 1z9vA4 GLY 55 HA2 -0.09 -0.02 0.23 -0.51 4.01 3.62 1z9vA4 GLY 55 HA3 -0.11 0.18 0.42 -0.51 4.01 3.99 1z9vA4 ILE 56 H -0.01 0.04 -1.06 -0.55 8.25 6.67 1z9vA4 ILE 56 HA -0.00 0.24 0.83 -0.75 4.18 4.49 1z9vA4 ILE 56 HB 0.05 -0.10 0.04 -0.04 1.89 1.84 1z9vA4 ILE 56 HG12 0.02 0.06 -0.10 -0.04 1.49 1.43 1z9vA4 ILE 56 HG13 0.02 -0.00 -0.31 -0.04 1.21 0.88 1z9vA4 ILE 56 HG23 0.03 0.03 -0.14 -0.04 0.93 0.80 1z9vA4 ILE 56 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 1z9vA4 PRO 57 HA -0.01 0.01 0.35 -0.51 4.44 4.28 1z9vA4 PRO 57 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 1z9vA4 PRO 57 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1z9vA4 PRO 57 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1z9vA4 PRO 57 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1z9vA4 PRO 57 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1z9vA4 PRO 57 HD3 -0.01 0.27 0.01 -0.04 3.65 3.88 1z9vA4 PRO 58 HA -0.01 0.42 0.59 -0.51 4.44 4.94 1z9vA4 PRO 58 HB2 -0.03 -0.13 -0.23 -0.04 2.28 1.84 1z9vA4 PRO 58 HB3 -0.00 0.01 -0.41 -0.04 2.02 1.58 1z9vA4 PRO 58 HG2 -0.01 -0.01 -0.11 -0.04 2.03 1.86 1z9vA4 PRO 58 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 1z9vA4 PRO 58 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 1z9vA4 PRO 58 HD3 -0.01 0.07 0.21 -0.04 3.65 3.89 1z9vA4 VAL 59 H -0.03 0.20 0.16 -0.55 8.24 8.02 1z9vA4 VAL 59 HA 0.01 0.21 0.76 -0.75 4.13 4.35 1z9vA4 VAL 59 HB -0.01 -0.10 0.20 -0.04 2.12 2.18 1z9vA4 VAL 59 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 1z9vA4 VAL 59 HG23 0.01 0.04 0.06 -0.04 0.95 1.03 1z9vA4 PRO 60 HA 0.01 0.09 0.64 -0.51 4.44 4.67 1z9vA4 PRO 60 HB2 0.02 -0.02 0.13 -0.04 2.28 2.37 1z9vA4 PRO 60 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 1z9vA4 PRO 60 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 1z9vA4 PRO 60 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1z9vA4 PRO 60 HD2 0.02 0.05 0.18 -0.04 3.68 3.88 1z9vA4 PRO 60 HD3 0.01 0.38 0.39 -0.04 3.65 4.39 1z9vA4 ILE 61 H 0.07 0.87 0.26 -0.55 8.25 8.90 1z9vA4 ILE 61 HA 0.06 0.12 0.79 -0.75 4.18 4.40 1z9vA4 ILE 61 HB 0.20 0.03 0.20 -0.04 1.89 2.28 1z9vA4 ILE 61 HG12 0.06 0.06 -0.14 -0.04 1.49 1.43 1z9vA4 ILE 61 HG13 0.10 -0.07 -0.61 -0.04 1.21 0.59 1z9vA4 ILE 61 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 1z9vA4 ILE 61 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.87 1z9vA4 GLY 62 H 0.05 0.25 0.05 -0.55 8.43 8.23 1z9vA4 GLY 62 HA2 0.08 0.31 1.21 -0.51 4.01 5.10 1z9vA4 GLY 62 HA3 0.06 -0.07 0.29 -0.51 4.01 3.77 1z9vA4 ILE 63 H 0.04 0.76 0.19 -0.55 8.25 8.70 1z9vA4 ILE 63 HA 0.02 0.12 0.74 -0.75 4.18 4.32 1z9vA4 ILE 63 HB 0.02 0.04 0.27 -0.04 1.89 2.18 1z9vA4 ILE 63 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 1z9vA4 ILE 63 HG13 0.03 0.02 -0.03 -0.04 1.21 1.18 1z9vA4 ILE 63 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1z9vA4 ILE 63 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1z9vA4 ASP 64 H 0.02 0.27 0.05 -0.55 8.40 8.19 1z9vA4 ASP 64 HA 0.02 0.06 0.77 -0.75 4.63 4.73 1z9vA4 ASP 64 HB2 0.01 0.03 0.12 -0.04 2.71 2.84 1z9vA4 ASP 64 HB3 0.01 0.01 -0.07 -0.04 2.70 2.61 1z9vA4 GLU 65 H 0.02 0.20 0.10 -0.55 8.60 8.37 1z9vA4 GLU 65 HA 0.01 0.12 0.58 -0.75 4.29 4.25 1z9vA4 GLU 65 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 1z9vA4 GLU 65 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 1z9vA4 GLU 65 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1z9vA4 GLU 65 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 1z9vA4 GLU 66 H 0.01 0.39 0.06 -0.55 8.60 8.52 1z9vA4 GLU 66 HA 0.01 0.16 0.53 -0.75 4.29 4.23 1z9vA4 GLU 66 HB2 0.01 0.16 -0.43 -0.04 2.09 1.79 1z9vA4 GLU 66 HB3 0.01 -0.02 -0.23 -0.04 1.99 1.71 1z9vA4 GLU 66 HG2 0.01 -0.33 0.14 -0.04 2.34 2.11 1z9vA4 GLU 66 HG3 0.01 0.11 0.11 -0.04 2.34 2.52 1z9vA4 ARG 67 H 0.01 0.15 0.19 -0.55 8.46 8.25 1z9vA4 ARG 67 HA 0.02 0.22 0.71 -0.75 4.34 4.54 1z9vA4 ARG 67 HB2 0.01 -0.01 0.19 -0.04 1.90 2.05 1z9vA4 ARG 67 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1z9vA4 ARG 67 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 1z9vA4 ARG 67 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1z9vA4 ARG 67 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1z9vA4 ARG 67 HD3 0.03 0.04 0.17 -0.04 3.22 3.41 1z9vA4 SER 68 H 0.01 -0.02 0.04 -0.55 8.46 7.94 1z9vA4 SER 68 HA 0.01 0.19 0.87 -0.75 4.49 4.80 1z9vA4 SER 68 HB2 0.00 0.01 0.22 -0.04 3.95 4.15 1z9vA4 SER 68 HB3 0.01 0.34 0.18 -0.04 3.93 4.41 1z9vA4 THR 69 H 0.01 0.41 -0.94 -0.55 8.28 7.21 1z9vA4 THR 69 HA 0.01 0.14 0.58 -0.75 4.39 4.37 1z9vA4 THR 69 HB 0.01 -0.09 -0.20 -0.04 4.32 4.00 1z9vA4 THR 69 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1z9vA4 VAL 70 H 0.01 0.11 0.08 -0.55 8.24 7.89 1z9vA4 VAL 70 HA 0.02 0.36 0.58 -0.75 4.13 4.33 1z9vA4 VAL 70 HB 0.02 0.06 -0.11 -0.04 2.12 2.05 1z9vA4 VAL 70 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1z9vA4 VAL 70 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 1z9vA4 MET 71 H 0.03 0.59 0.48 -0.55 8.47 9.03 1z9vA4 MET 71 HA 0.02 0.02 1.20 -0.75 4.52 5.01 1z9vA4 MET 71 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 1z9vA4 MET 71 HB3 0.02 0.11 0.21 -0.04 2.03 2.33 1z9vA4 MET 71 HG2 0.03 -0.01 0.35 -0.04 2.63 2.96 1z9vA4 MET 71 HG3 0.03 0.09 0.13 -0.04 2.56 2.77 1z9vA4 MET 71 HE3 0.03 0.00 0.04 -0.04 2.10 2.14 1z9vA4 ILE 72 H 0.03 0.40 0.22 -0.55 8.25 8.35 1z9vA4 ILE 72 HA 0.05 0.22 1.00 -0.75 4.18 4.69 1z9vA4 ILE 72 HB 0.03 -0.05 0.23 -0.04 1.89 2.06 1z9vA4 ILE 72 HG12 0.03 -0.00 -0.19 -0.04 1.49 1.28 1z9vA4 ILE 72 HG13 0.02 0.13 -0.22 -0.04 1.21 1.10 1z9vA4 ILE 72 HG23 0.04 0.00 -0.06 -0.04 0.93 0.87 1z9vA4 ILE 72 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1z9vA4 PRO 73 HA 0.07 -0.12 0.92 -0.51 4.44 4.80 1z9vA4 PRO 73 HB2 0.05 0.03 -0.12 -0.04 2.28 2.19 1z9vA4 PRO 73 HB3 0.04 -0.03 -0.10 -0.04 2.02 1.89 1z9vA4 PRO 73 HG2 0.05 0.04 0.03 -0.04 2.03 2.11 1z9vA4 PRO 73 HG3 0.04 -0.03 -0.11 -0.04 2.03 1.89 1z9vA4 PRO 73 HD2 0.06 0.04 0.03 -0.04 3.68 3.78 1z9vA4 PRO 73 HD3 0.05 0.53 -0.14 -0.04 3.65 4.04 1z9vA4 TYR 74 H 0.13 0.22 -0.15 -0.55 8.29 7.95 1z9vA4 TYR 74 HA 0.02 0.13 0.68 -0.75 4.56 4.64 1z9vA4 TYR 74 HB2 0.01 -0.00 -0.09 -0.04 3.06 2.95 1z9vA4 TYR 74 HB3 0.01 0.18 0.24 -0.04 2.98 3.37 1z9vA4 TYR 74 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.09 1z9vA4 TYR 74 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 1z9vA4 THR 75 H -0.23 0.29 0.07 -0.55 8.28 7.86 1z9vA4 THR 75 HA -0.13 0.67 1.00 -0.75 4.39 5.17 1z9vA4 THR 75 HB -0.04 -0.01 -0.11 -0.04 4.32 4.11 1z9vA4 THR 75 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.92 1z9vA4 LYS 76 H -0.14 0.16 0.12 -0.55 8.42 8.01 1z9vA4 LYS 76 HA -0.20 0.36 1.15 -0.75 4.32 4.88 1z9vA4 LYS 76 HB2 -0.23 0.01 -0.00 -0.04 1.87 1.60 1z9vA4 LYS 76 HB3 -0.06 -0.11 0.25 -0.04 1.79 1.82 1z9vA4 LYS 76 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.38 1z9vA4 LYS 76 HG3 -0.06 0.10 0.05 -0.04 1.46 1.51 1z9vA4 LYS 76 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 1z9vA4 LYS 76 HD3 0.02 -0.06 0.02 -0.04 1.68 1.63 1z9vA4 LYS 76 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 1z9vA4 LYS 76 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1z9vA4 PRO 77 HA 0.02 0.24 0.61 -0.51 4.44 4.81 1z9vA4 PRO 77 HB2 0.12 -0.16 0.18 -0.04 2.28 2.38 1z9vA4 PRO 77 HB3 0.05 0.12 0.02 -0.04 2.02 2.17 1z9vA4 PRO 77 HG2 0.12 -0.21 0.03 -0.04 2.03 1.93 1z9vA4 PRO 77 HG3 0.06 0.08 -0.10 -0.04 2.03 2.03 1z9vA4 PRO 77 HD2 -0.01 0.15 -0.11 -0.04 3.68 3.67 1z9vA4 PRO 77 HD3 -0.08 0.43 -0.47 -0.04 3.65 3.49 1z9vA4 CYS 78 H 0.11 0.17 0.06 -0.55 8.50 8.30 1z9vA4 CYS 78 HA 0.06 0.25 0.75 -0.75 4.58 4.89 1z9vA4 CYS 78 HB2 0.06 -0.02 -0.01 -0.04 2.97 2.96 1z9vA4 CYS 78 HB3 0.14 0.03 0.03 -0.04 2.97 3.12 1z9vA4 TYR 79 H 0.16 -0.06 -0.44 -0.55 8.29 7.40 1z9vA4 TYR 79 HA 0.08 0.24 0.92 -0.75 4.56 5.04 1z9vA4 TYR 79 HB2 0.04 -0.00 -0.12 -0.04 3.06 2.93 1z9vA4 TYR 79 HB3 -0.08 -0.09 0.15 -0.04 2.98 2.92 1z9vA4 TYR 79 HD2 -0.99 0.06 -0.20 -0.04 7.15 5.98 1z9vA4 TYR 79 HE2 -0.74 -0.07 -0.19 -0.04 6.85 5.81 1z9vA4 GLY 80 H 0.21 0.17 0.17 -0.55 8.43 8.42 1z9vA4 GLY 80 HA2 -0.03 0.09 0.38 -0.51 4.01 3.95 1z9vA4 GLY 80 HA3 -0.06 0.46 0.40 -0.51 4.01 4.30 1z9vA4 THR 81 H 0.01 0.78 0.41 -0.55 8.28 8.93 1z9vA4 THR 81 HA 0.06 0.10 0.91 -0.75 4.39 4.71 1z9vA4 THR 81 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1z9vA4 THR 81 HG23 0.04 0.00 -0.26 -0.04 1.22 0.97 1z9vA4 ALA 82 H 0.06 0.16 0.14 -0.55 8.40 8.21 1z9vA4 ALA 82 HA 0.05 0.19 0.90 -0.75 4.34 4.72 1z9vA4 ALA 82 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.40 1z9vA4 VAL 83 H 0.05 0.67 0.25 -0.55 8.24 8.66 1z9vA4 VAL 83 HA 0.05 0.44 1.14 -0.75 4.13 5.00 1z9vA4 VAL 83 HB 0.05 -0.12 -0.16 -0.04 2.12 1.84 1z9vA4 VAL 83 HG13 0.04 0.03 -0.18 -0.04 0.97 0.82 1z9vA4 VAL 83 HG23 0.05 0.00 -0.18 -0.04 0.95 0.79 1z9vA4 VAL 84 H 0.04 0.32 0.26 -0.55 8.24 8.31 1z9vA4 VAL 84 HA 0.07 0.19 1.12 -0.75 4.13 4.76 1z9vA4 VAL 84 HB 0.06 -0.02 0.03 -0.04 2.12 2.15 1z9vA4 VAL 84 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1z9vA4 VAL 84 HG23 0.04 0.03 0.11 -0.04 0.95 1.09 1z9vA4 GLU 85 H 0.04 0.58 0.28 -0.55 8.60 8.95 1z9vA4 GLU 85 HA 0.02 0.33 0.54 -0.75 4.29 4.43 1z9vA4 GLU 85 HB2 0.01 -0.02 -0.24 -0.04 2.09 1.79 1z9vA4 GLU 85 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1z9vA4 GLU 85 HG2 -0.00 0.03 -0.48 -0.04 2.34 1.84 1z9vA4 GLU 85 HG3 0.01 -0.09 -0.31 -0.04 2.34 1.90 1z9vA4 LEU 86 H 0.02 0.61 0.32 -0.55 8.37 8.77 1z9vA4 LEU 86 HA 0.01 0.05 1.04 -0.75 4.35 4.69 1z9vA4 LEU 86 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1z9vA4 LEU 86 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1z9vA4 LEU 86 HG 0.01 -0.27 -0.01 -0.04 1.64 1.32 1z9vA4 LEU 86 HD13 0.02 0.06 0.05 -0.04 0.93 1.02 1z9vA4 LEU 86 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 1z9vA4 PRO 87 HA -0.00 0.19 0.59 -0.51 4.44 4.70 1z9vA4 PRO 87 HB2 -0.01 0.02 0.15 -0.04 2.28 2.40 1z9vA4 PRO 87 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1z9vA4 PRO 87 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.99 1z9vA4 PRO 87 HG3 -0.02 0.05 0.06 -0.04 2.03 2.07 1z9vA4 PRO 87 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1z9vA4 PRO 87 HD3 -0.01 0.04 0.36 -0.04 3.65 3.99 1z9vA4 VAL 88 H 0.00 0.03 -0.58 -0.55 8.24 7.14 1z9vA4 VAL 88 HA -0.00 0.20 0.85 -0.75 4.13 4.42 1z9vA4 VAL 88 HB 0.00 0.00 -0.03 -0.04 2.12 2.06 1z9vA4 VAL 88 HG13 -0.00 0.01 0.08 -0.04 0.97 1.02 1z9vA4 VAL 88 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1z9vA4 ASP 89 H -0.00 0.12 0.13 -0.55 8.40 8.11 1z9vA4 ASP 89 HA 0.00 0.20 0.52 -0.75 4.63 4.60 1z9vA4 ASP 89 HB2 -0.00 0.11 0.15 -0.04 2.71 2.92 1z9vA4 ASP 89 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.76 1z9vA4 PRO 90 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1z9vA4 PRO 90 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 1z9vA4 PRO 90 HB3 0.01 -0.05 0.20 -0.04 2.02 2.14 1z9vA4 PRO 90 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1z9vA4 PRO 90 HG3 0.00 0.07 0.13 -0.04 2.03 2.20 1z9vA4 PRO 90 HD2 0.00 0.12 0.28 -0.04 3.68 4.04 1z9vA4 PRO 90 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 1z9vA4 GLU 91 H 0.00 0.11 -0.58 -0.55 8.60 7.58 1z9vA4 GLU 91 HA 0.00 0.10 0.42 -0.75 4.29 4.05 1z9vA4 GLU 91 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1z9vA4 GLU 91 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 1z9vA4 GLU 91 HG2 -0.00 -0.11 -0.04 -0.04 2.34 2.14 1z9vA4 GLU 91 HG3 -0.00 0.06 -0.21 -0.04 2.34 2.14 1z9vA4 GLU 92 H 0.00 0.55 -0.35 -0.55 8.60 8.26 1z9vA4 GLU 92 HA -0.01 0.07 0.40 -0.75 4.29 4.00 1z9vA4 GLU 92 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 1z9vA4 GLU 92 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 1z9vA4 GLU 92 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.31 1z9vA4 GLU 92 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1z9vA4 ILE 93 H 0.00 0.39 -0.38 -0.55 8.25 7.71 1z9vA4 ILE 93 HA 0.01 0.04 0.33 -0.75 4.18 3.81 1z9vA4 ILE 93 HB 0.01 0.23 0.15 -0.04 1.89 2.24 1z9vA4 ILE 93 HG12 0.01 -0.07 0.08 -0.04 1.49 1.47 1z9vA4 ILE 93 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1z9vA4 ILE 93 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1z9vA4 ILE 93 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 1z9vA4 GLU 94 H 0.00 0.21 -0.37 -0.55 8.60 7.90 1z9vA4 GLU 94 HA 0.00 0.08 0.34 -0.75 4.29 3.96 1z9vA4 GLU 94 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1z9vA4 GLU 94 HB3 -0.00 0.19 0.16 -0.04 1.99 2.30 1z9vA4 GLU 94 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1z9vA4 GLU 94 HG3 0.00 0.01 0.04 -0.04 2.34 2.34 1z9vA4 ARG 95 H -0.01 0.33 -0.27 -0.55 8.46 7.96 1z9vA4 ARG 95 HA -0.01 0.07 0.43 -0.75 4.34 4.07 1z9vA4 ARG 95 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 1z9vA4 ARG 95 HB3 -0.02 0.21 0.19 -0.04 1.80 2.13 1z9vA4 ARG 95 HG2 -0.04 -0.03 -0.12 -0.04 1.67 1.44 1z9vA4 ARG 95 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 1z9vA4 ARG 95 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.08 1z9vA4 ARG 95 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1z9vA4 ILE 96 H -0.01 0.46 -0.13 -0.55 8.25 8.02 1z9vA4 ILE 96 HA 0.00 0.03 0.35 -0.75 4.18 3.80 1z9vA4 ILE 96 HB 0.02 0.05 0.12 -0.04 1.89 2.04 1z9vA4 ILE 96 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.36 1z9vA4 ILE 96 HG13 -0.03 0.19 0.09 -0.04 1.21 1.42 1z9vA4 ILE 96 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 1z9vA4 ILE 96 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.71 1z9vA4 LEU 97 H 0.01 0.32 -0.57 -0.55 8.37 7.59 1z9vA4 LEU 97 HA 0.02 0.03 0.48 -0.75 4.35 4.12 1z9vA4 LEU 97 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1z9vA4 LEU 97 HB3 0.01 0.18 0.14 -0.04 1.64 1.92 1z9vA4 LEU 97 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1z9vA4 LEU 97 HD13 0.00 -0.02 0.07 -0.04 0.93 0.95 1z9vA4 LEU 97 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1z9vA4 GLU 98 H 0.01 0.32 -0.33 -0.55 8.60 8.05 1z9vA4 GLU 98 HA 0.01 0.07 0.56 -0.75 4.29 4.17 1z9vA4 GLU 98 HB2 0.00 0.04 0.16 -0.04 2.09 2.24 1z9vA4 GLU 98 HB3 0.00 0.10 0.13 -0.04 1.99 2.18 1z9vA4 GLU 98 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.21 1z9vA4 GLU 98 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1z9vA4 VAL 99 H 0.02 0.26 -0.23 -0.55 8.24 7.74 1z9vA4 VAL 99 HA 0.04 0.01 0.47 -0.75 4.13 3.89 1z9vA4 VAL 99 HB 0.07 0.12 0.18 -0.04 2.12 2.45 1z9vA4 VAL 99 HG13 0.22 -0.00 -0.21 -0.04 0.97 0.94 1z9vA4 VAL 99 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1z9vA4 ALA 100 H 0.06 0.69 -0.05 -0.55 8.40 8.54 1z9vA4 ALA 100 HA 0.04 0.02 0.34 -0.75 4.34 3.99 1z9vA4 ALA 100 HB3 0.02 0.12 -0.05 -0.04 1.41 1.45 1z9vA4 GLU 101 H 0.04 0.91 0.22 -0.55 8.60 9.23 1z9vA4 GLU 101 HA 0.05 0.15 0.70 -0.75 4.29 4.43 1z9vA4 GLU 101 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 1z9vA4 GLU 101 HB3 0.02 -0.08 0.03 -0.04 1.99 1.91 1z9vA4 GLU 101 HG2 0.01 0.24 0.20 -0.04 2.34 2.75 1z9vA4 GLU 101 HG3 0.01 -0.01 -0.41 -0.04 2.34 1.88 1z9vA4 PRO 102 HA -0.02 0.15 0.48 -0.51 4.44 4.53 1z9vA4 PRO 102 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1z9vA4 PRO 102 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1z9vA4 PRO 102 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 1z9vA4 PRO 102 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 1z9vA4 PRO 102 HD2 0.02 0.47 0.28 -0.04 3.68 4.41 1z9vA4 PRO 102 HD3 0.01 0.02 0.20 -0.04 3.65 3.85