============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 5 0.900 4.968 -20.698 -6.089 -99.200 -91.000 HIS 11 0.900 4.722 -10.421 0.798 -99.200 -91.000 TRP 17 1.040 3.423 8.972 -6.062 -99.200 -91.000 TRP6 17 1.020 4.668 8.856 -8.097 -99.200 -91.000 PHE 21 1.000 -1.939 7.725 -0.536 -99.200 -91.000 TYR 31 0.840 -0.619 10.835 1.700 -99.200 -91.000 PHE 39 1.000 -1.606 3.613 -0.799 -99.200 -91.000 HIS 57 0.900 -12.213 -10.942 1.493 -99.200 -91.000 HIS 68 0.900 10.308 7.815 -6.676 -99.200 -91.000 PHE 73 1.000 1.150 14.097 -7.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vazA8 GLU 1 H -0.00 0.00 0.02 -0.55 8.60 8.07 1vazA8 GLU 1 HA -0.00 -0.06 0.16 -0.75 4.29 3.64 1vazA8 GLU 1 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 1vazA8 GLU 1 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1vazA8 GLU 1 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1vazA8 GLU 1 HG3 -0.00 -0.04 -0.19 -0.04 2.34 2.06 1vazA8 ARG 2 H -0.01 0.10 0.03 -0.55 8.46 8.03 1vazA8 ARG 2 HA -0.01 0.05 0.37 -0.75 4.34 4.00 1vazA8 ARG 2 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.03 1vazA8 ARG 2 HB3 -0.01 0.02 0.19 -0.04 1.80 1.96 1vazA8 ARG 2 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 1vazA8 ARG 2 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1vazA8 ARG 2 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 1vazA8 ARG 2 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 1vazA8 ARG 3 H -0.00 0.46 0.28 -0.55 8.46 8.65 1vazA8 ARG 3 HA -0.00 0.16 0.87 -0.75 4.34 4.61 1vazA8 ARG 3 HB2 0.00 -0.03 -0.20 -0.04 1.90 1.63 1vazA8 ARG 3 HB3 0.00 0.07 0.14 -0.04 1.80 1.97 1vazA8 ARG 3 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1vazA8 ARG 3 HG3 0.01 -0.02 0.03 -0.04 1.67 1.66 1vazA8 ARG 3 HD2 0.00 0.04 0.05 -0.04 3.22 3.27 1vazA8 ARG 3 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1vazA8 ARG 4 H -0.00 0.20 -0.00 -0.55 8.46 8.11 1vazA8 ARG 4 HA 0.03 0.19 0.71 -0.75 4.34 4.52 1vazA8 ARG 4 HB2 0.01 -0.03 -0.31 -0.04 1.90 1.53 1vazA8 ARG 4 HB3 0.01 -0.02 -0.09 -0.04 1.80 1.66 1vazA8 ARG 4 HG2 0.03 -0.03 0.10 -0.04 1.67 1.73 1vazA8 ARG 4 HG3 0.03 0.09 0.17 -0.04 1.67 1.91 1vazA8 ARG 4 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1vazA8 ARG 4 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1vazA8 HIS 5 H 0.09 0.23 0.12 -0.55 8.41 8.31 1vazA8 HIS 5 HA -0.01 0.11 0.90 -0.75 4.63 4.88 1vazA8 HIS 5 HB2 -0.01 0.04 -0.15 -0.04 3.26 3.10 1vazA8 HIS 5 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 1vazA8 HIS 5 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 1vazA8 HIS 5 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.63 1vazA8 SER 6 H -0.27 0.05 0.11 -0.55 8.46 7.80 1vazA8 SER 6 HA 0.07 0.11 0.55 -0.75 4.49 4.46 1vazA8 SER 6 HB2 0.02 0.14 -0.24 -0.04 3.95 3.83 1vazA8 SER 6 HB3 -0.03 -0.11 -0.13 -0.04 3.93 3.61 1vazA8 GLY 7 H -0.13 -0.01 0.10 -0.55 8.43 7.84 1vazA8 GLY 7 HA2 -0.10 -0.02 0.41 -0.51 4.01 3.79 1vazA8 GLY 7 HA3 -0.12 0.11 0.36 -0.51 4.01 3.85 1vazA8 GLN 8 H -0.06 0.10 0.06 -0.55 8.47 8.03 1vazA8 GLN 8 HA -0.05 0.08 0.31 -0.75 4.36 3.95 1vazA8 GLN 8 HB2 -0.04 0.07 0.15 -0.04 2.15 2.30 1vazA8 GLN 8 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 1vazA8 GLN 8 HG2 -0.04 -0.02 0.09 -0.04 2.40 2.39 1vazA8 GLN 8 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 1vazA8 GLN 8 HE21 -0.02 0.03 0.08 -0.04 6.97 7.01 1vazA8 GLN 8 HE22 -0.03 -0.02 0.17 -0.04 7.69 7.77 1vazA8 ASP 9 H -0.08 0.98 0.29 -0.55 8.40 9.04 1vazA8 ASP 9 HA -0.10 0.13 0.89 -0.75 4.63 4.80 1vazA8 ASP 9 HB2 -0.21 0.11 0.14 -0.04 2.71 2.70 1vazA8 ASP 9 HB3 -0.42 -0.03 -0.03 -0.04 2.70 2.18 1vazA8 VAL 10 H -0.01 0.21 0.09 -0.55 8.24 7.98 1vazA8 VAL 10 HA 0.01 0.15 0.74 -0.75 4.13 4.27 1vazA8 VAL 10 HB 0.04 -0.07 0.26 -0.04 2.12 2.31 1vazA8 VAL 10 HG13 0.01 -0.11 -0.05 -0.04 0.97 0.79 1vazA8 VAL 10 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1vazA8 HIS 11 H 0.09 0.28 0.19 -0.55 8.41 8.42 1vazA8 HIS 11 HA -0.02 0.37 0.98 -0.75 4.63 5.22 1vazA8 HIS 11 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 1vazA8 HIS 11 HB3 -0.00 -0.01 -0.02 -0.04 3.20 3.12 1vazA8 HIS 11 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.86 1vazA8 HIS 11 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1vazA8 VAL 12 H -0.03 0.55 0.29 -0.55 8.24 8.51 1vazA8 VAL 12 HA 0.02 0.13 0.66 -0.75 4.13 4.19 1vazA8 VAL 12 HB -0.06 -0.00 -0.16 -0.04 2.12 1.85 1vazA8 VAL 12 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 1vazA8 VAL 12 HG23 -0.01 0.04 -0.56 -0.04 0.95 0.38 1vazA8 VAL 13 H 0.00 0.13 0.17 -0.55 8.24 8.00 1vazA8 VAL 13 HA -0.01 0.10 0.87 -0.75 4.13 4.34 1vazA8 VAL 13 HB 0.04 -0.07 0.15 -0.04 2.12 2.19 1vazA8 VAL 13 HG13 0.02 0.02 -0.15 -0.04 0.97 0.83 1vazA8 VAL 13 HG23 0.01 0.03 -0.10 -0.04 0.95 0.86 1vazA8 LEU 14 H -0.00 0.36 0.03 -0.55 8.37 8.21 1vazA8 LEU 14 HA 0.09 0.21 1.04 -0.75 4.35 4.94 1vazA8 LEU 14 HB2 -0.02 0.42 0.26 -0.04 1.64 2.26 1vazA8 LEU 14 HB3 0.03 0.05 0.06 -0.04 1.64 1.73 1vazA8 LEU 14 HG -0.30 -0.01 -0.12 -0.04 1.64 1.16 1vazA8 LEU 14 HD13 -0.09 -0.02 -0.37 -0.04 0.93 0.40 1vazA8 LEU 14 HD23 -0.41 0.00 -0.04 -0.04 0.89 0.40 1vazA8 LYS 15 H 0.24 0.35 0.10 -0.55 8.42 8.55 1vazA8 LYS 15 HA 0.04 0.04 0.80 -0.75 4.32 4.44 1vazA8 LYS 15 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 1vazA8 LYS 15 HB3 0.16 -0.02 0.02 -0.04 1.79 1.91 1vazA8 LYS 15 HG2 -0.36 -0.20 -0.26 -0.04 1.46 0.60 1vazA8 LYS 15 HG3 -0.60 0.12 -0.15 -0.04 1.46 0.78 1vazA8 LYS 15 HD2 -2.69 0.01 -0.14 -0.04 1.69 -1.17 1vazA8 LYS 15 HD3 -0.59 0.04 -0.14 -0.04 1.68 0.94 1vazA8 LYS 15 HE2 -0.00 -0.03 -0.11 -0.04 2.99 2.82 1vazA8 LYS 15 HE3 0.44 -0.04 -0.10 -0.04 2.99 3.24 1vazA8 LEU 16 H -0.07 0.40 0.21 -0.55 8.37 8.36 1vazA8 LEU 16 HA 0.37 0.06 1.06 -0.75 4.35 5.09 1vazA8 LEU 16 HB2 0.17 -0.02 -0.08 -0.04 1.64 1.67 1vazA8 LEU 16 HB3 0.14 -0.02 0.02 -0.04 1.64 1.74 1vazA8 LEU 16 HG 0.58 0.03 -0.08 -0.04 1.64 2.12 1vazA8 LEU 16 HD13 0.37 0.01 -0.18 -0.04 0.93 1.09 1vazA8 LEU 16 HD23 0.33 0.00 -0.10 -0.04 0.89 1.09 1vazA8 TRP 17 H 0.65 1.30 0.66 -0.55 7.97 10.04 1vazA8 TRP 17 HA 0.14 0.57 0.93 -0.75 4.62 5.50 1vazA8 TRP 17 HB2 0.28 -0.21 0.19 -0.04 3.23 3.45 1vazA8 TRP 17 HB3 0.31 0.13 0.11 -0.04 3.23 3.74 1vazA8 TRP 17 HD1 0.16 0.33 -0.18 -0.04 7.22 7.49 1vazA8 TRP 17 HE1 0.13 -0.12 -0.12 -0.04 10.20 10.05 1vazA8 TRP 17 HE3 0.16 -0.02 -0.52 -0.04 7.59 7.17 1vazA8 TRP 17 HZ2 -0.00 0.01 -0.10 -0.04 7.44 7.31 1vazA8 TRP 17 HZ3 -0.09 -0.04 0.01 -0.04 7.13 6.97 1vazA8 TRP 17 HH2 -0.11 0.02 -0.05 -0.04 7.19 7.01 1vazA8 LYS 18 H 0.19 0.66 0.50 -0.55 8.42 9.21 1vazA8 LYS 18 HA -0.04 -0.10 0.45 -0.75 4.32 3.88 1vazA8 LYS 18 HB2 -0.04 0.14 0.28 -0.04 1.87 2.20 1vazA8 LYS 18 HB3 -0.12 0.29 0.42 -0.04 1.79 2.33 1vazA8 LYS 18 HG2 -0.33 -0.15 -0.09 -0.04 1.46 0.85 1vazA8 LYS 18 HG3 -0.18 -0.07 -0.33 -0.04 1.46 0.83 1vazA8 LYS 18 HD2 -0.09 0.36 0.07 -0.04 1.69 1.99 1vazA8 LYS 18 HD3 -0.13 -0.13 -0.01 -0.04 1.68 1.37 1vazA8 LYS 18 HE2 -0.06 0.00 0.04 -0.04 2.99 2.93 1vazA8 LYS 18 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.90 1vazA8 THR 19 H -0.28 -0.02 -0.36 -0.55 8.28 7.08 1vazA8 THR 19 HA -0.40 0.20 0.75 -0.75 4.39 4.19 1vazA8 THR 19 HB -0.26 0.11 -0.09 -0.04 4.32 4.04 1vazA8 THR 19 HG23 -0.59 -0.02 -0.11 -0.04 1.22 0.46 1vazA8 GLY 20 H 0.11 0.29 -0.02 -0.55 8.43 8.27 1vazA8 GLY 20 HA2 -0.31 -0.00 0.80 -0.51 4.01 3.98 1vazA8 GLY 20 HA3 0.11 0.04 0.35 -0.51 4.01 4.00 1vazA8 PHE 21 H -1.11 0.32 0.17 -0.55 8.34 7.17 1vazA8 PHE 21 HA 0.58 0.02 1.11 -0.75 4.62 5.59 1vazA8 PHE 21 HB2 -0.29 0.11 0.03 -0.04 3.15 2.96 1vazA8 PHE 21 HB3 0.01 0.01 0.08 -0.04 3.06 3.12 1vazA8 PHE 21 HD2 -0.71 0.02 -0.03 -0.04 7.28 6.52 1vazA8 PHE 21 HE2 -1.37 -0.00 -0.17 -0.04 7.38 5.80 1vazA8 PHE 21 HZ -0.54 0.11 -0.10 -0.04 7.32 6.75 1vazA8 SER 22 H 0.80 0.25 0.10 -0.55 8.46 9.06 1vazA8 SER 22 HA 0.39 0.14 0.89 -0.75 4.49 5.16 1vazA8 SER 22 HB2 0.56 -0.07 -0.06 -0.04 3.95 4.35 1vazA8 SER 22 HB3 0.86 -0.06 0.01 -0.04 3.93 4.70 1vazA8 LEU 23 H 0.26 0.41 0.05 -0.55 8.37 8.54 1vazA8 LEU 23 HA 0.16 0.15 0.69 -0.75 4.35 4.59 1vazA8 LEU 23 HB2 0.37 -0.00 -0.53 -0.04 1.64 1.44 1vazA8 LEU 23 HB3 0.09 -0.11 0.02 -0.04 1.64 1.61 1vazA8 LEU 23 HG 0.01 0.21 0.39 -0.04 1.64 2.21 1vazA8 LEU 23 HD13 -0.77 -0.03 -0.02 -0.04 0.93 0.07 1vazA8 LEU 23 HD23 -0.07 -0.06 -0.03 -0.04 0.89 0.69 1vazA8 ASP 24 H 0.08 0.15 0.19 -0.55 8.40 8.28 1vazA8 ASP 24 HA 0.05 0.02 0.41 -0.75 4.63 4.36 1vazA8 ASP 24 HB2 0.05 0.00 -0.69 -0.04 2.71 2.03 1vazA8 ASP 24 HB3 0.05 -0.10 0.21 -0.04 2.70 2.81 1vazA8 ASN 25 H 0.04 0.09 0.18 -0.55 8.53 8.29 1vazA8 ASN 25 HA 0.05 0.05 0.36 -0.75 4.76 4.46 1vazA8 ASN 25 HB2 0.03 0.03 0.10 -0.04 2.88 2.99 1vazA8 ASN 25 HB3 0.03 -0.04 0.18 -0.04 2.79 2.91 1vazA8 ASN 25 HD21 0.02 -0.02 0.08 -0.04 7.03 7.07 1vazA8 ASN 25 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1vazA8 GLY 26 H 0.05 -0.12 -0.43 -0.55 8.43 7.39 1vazA8 GLY 26 HA2 0.02 -0.08 0.31 -0.51 4.01 3.75 1vazA8 GLY 26 HA3 0.05 0.02 0.30 -0.51 4.01 3.88 1vazA8 ASP 27 H 0.00 -0.03 0.14 -0.55 8.40 7.97 1vazA8 ASP 27 HA -0.05 0.12 0.46 -0.75 4.63 4.40 1vazA8 ASP 27 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.71 1vazA8 ASP 27 HB3 -0.11 -0.03 0.18 -0.04 2.70 2.69 1vazA8 LEU 28 H -0.24 0.06 0.13 -0.55 8.37 7.77 1vazA8 LEU 28 HA -0.08 0.05 0.44 -0.75 4.35 4.01 1vazA8 LEU 28 HB2 -0.96 0.01 -0.00 -0.04 1.64 0.65 1vazA8 LEU 28 HB3 -0.62 -0.04 0.08 -0.04 1.64 1.02 1vazA8 LEU 28 HG -0.34 0.14 -0.28 -0.04 1.64 1.11 1vazA8 LEU 28 HD13 -1.86 -0.01 -0.19 -0.04 0.93 -1.17 1vazA8 LEU 28 HD23 -0.77 -0.02 -0.25 -0.04 0.89 -0.19 1vazA8 ARG 29 H 0.05 0.42 0.06 -0.55 8.46 8.44 1vazA8 ARG 29 HA -0.00 0.10 0.83 -0.75 4.34 4.51 1vazA8 ARG 29 HB2 0.27 0.31 0.23 -0.04 1.90 2.67 1vazA8 ARG 29 HB3 0.29 -0.05 -0.06 -0.04 1.80 1.94 1vazA8 ARG 29 HG2 0.22 -0.06 -0.07 -0.04 1.67 1.73 1vazA8 ARG 29 HG3 0.11 -0.09 0.05 -0.04 1.67 1.70 1vazA8 ARG 29 HD2 0.06 0.09 -0.33 -0.04 3.22 3.00 1vazA8 ARG 29 HD3 0.17 0.09 -0.15 -0.04 3.22 3.29 1vazA8 SER 30 H -0.03 0.11 0.18 -0.55 8.46 8.18 1vazA8 SER 30 HA -0.09 0.19 0.76 -0.75 4.49 4.59 1vazA8 SER 30 HB2 -0.02 0.02 0.22 -0.04 3.95 4.13 1vazA8 SER 30 HB3 -0.01 -0.19 0.13 -0.04 3.93 3.81 1vazA8 TYR 31 H -0.11 0.54 0.39 -0.55 8.29 8.56 1vazA8 TYR 31 HA -0.30 0.01 0.31 -0.75 4.56 3.82 1vazA8 TYR 31 HB2 -0.23 0.29 0.25 -0.04 3.06 3.34 1vazA8 TYR 31 HB3 -0.06 0.00 0.01 -0.04 2.98 2.89 1vazA8 TYR 31 HD2 -0.28 -0.01 -0.31 -0.04 7.15 6.51 1vazA8 TYR 31 HE2 0.11 0.01 -0.16 -0.04 6.85 6.78 1vazA8 GLN 32 H 0.02 -0.16 -0.77 -0.55 8.47 7.02 1vazA8 GLN 32 HA 0.07 0.17 0.68 -0.75 4.36 4.54 1vazA8 GLN 32 HB2 0.02 -0.11 0.07 -0.04 2.15 2.09 1vazA8 GLN 32 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 1vazA8 GLN 32 HG2 0.03 0.01 -0.01 -0.04 2.40 2.39 1vazA8 GLN 32 HG3 0.05 0.07 -0.12 -0.04 2.39 2.35 1vazA8 GLN 32 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1vazA8 GLN 32 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1vazA8 ASP 33 H 0.03 -0.03 0.03 -0.55 8.40 7.88 1vazA8 ASP 33 HA 0.03 0.04 0.36 -0.75 4.63 4.31 1vazA8 ASP 33 HB2 0.03 0.01 0.20 -0.04 2.71 2.91 1vazA8 ASP 33 HB3 0.05 0.18 0.23 -0.04 2.70 3.12 1vazA8 PRO 34 HA 0.04 0.23 0.52 -0.51 4.44 4.71 1vazA8 PRO 34 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 1vazA8 PRO 34 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 1vazA8 PRO 34 HG2 0.03 -0.03 0.15 -0.04 2.03 2.14 1vazA8 PRO 34 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1vazA8 PRO 34 HD2 0.04 0.05 0.27 -0.04 3.68 3.99 1vazA8 PRO 34 HD3 0.03 0.20 0.22 -0.04 3.65 4.05 1vazA8 SER 35 H 0.06 0.18 -0.01 -0.55 8.46 8.14 1vazA8 SER 35 HA 0.06 0.06 0.33 -0.75 4.49 4.19 1vazA8 SER 35 HB2 0.09 0.00 0.11 -0.04 3.95 4.10 1vazA8 SER 35 HB3 0.15 0.06 -0.12 -0.04 3.93 3.99 1vazA8 ASN 36 H 0.08 0.19 -1.17 -0.55 8.53 7.08 1vazA8 ASN 36 HA -0.15 -0.08 0.30 -0.75 4.76 4.07 1vazA8 ASN 36 HB2 0.07 0.22 -0.09 -0.04 2.88 3.05 1vazA8 ASN 36 HB3 0.08 -0.04 0.05 -0.04 2.79 2.84 1vazA8 ASN 36 HD21 0.12 0.29 -1.03 -0.04 7.03 6.36 1vazA8 ASN 36 HD22 0.09 0.28 -0.17 -0.04 7.74 7.89 1vazA8 ALA 37 H 0.04 0.92 -0.43 -0.55 8.40 8.39 1vazA8 ALA 37 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1vazA8 ALA 37 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 1vazA8 GLN 38 H 0.01 0.21 0.00 -0.55 8.47 8.15 1vazA8 GLN 38 HA -0.01 0.07 0.59 -0.75 4.36 4.26 1vazA8 GLN 38 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.22 1vazA8 GLN 38 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1vazA8 GLN 38 HG2 -0.04 0.03 -0.01 -0.04 2.40 2.34 1vazA8 GLN 38 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.20 1vazA8 GLN 38 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1vazA8 GLN 38 HE22 -0.02 -0.12 0.12 -0.04 7.69 7.62 1vazA8 PHE 39 H 0.06 0.34 -0.14 -0.55 8.34 8.05 1vazA8 PHE 39 HA -0.20 0.02 0.34 -0.75 4.62 4.04 1vazA8 PHE 39 HB2 -0.23 0.10 0.02 -0.04 3.15 3.00 1vazA8 PHE 39 HB3 -0.55 -0.08 0.05 -0.04 3.06 2.44 1vazA8 PHE 39 HD2 -0.34 0.00 -0.26 -0.04 7.28 6.64 1vazA8 PHE 39 HE2 -0.06 0.02 -0.21 -0.04 7.38 7.09 1vazA8 PHE 39 HZ 0.10 0.22 -0.08 -0.04 7.32 7.52 1vazA8 LEU 40 H -0.08 0.34 -0.05 -0.55 8.37 8.03 1vazA8 LEU 40 HA -0.08 0.03 0.42 -0.75 4.35 3.96 1vazA8 LEU 40 HB2 -0.12 0.01 0.25 -0.04 1.64 1.73 1vazA8 LEU 40 HB3 0.00 0.03 0.09 -0.04 1.64 1.71 1vazA8 LEU 40 HG 0.10 -0.01 -0.01 -0.04 1.64 1.68 1vazA8 LEU 40 HD13 -0.09 -0.02 -0.00 -0.04 0.93 0.77 1vazA8 LEU 40 HD23 0.06 -0.02 0.04 -0.04 0.89 0.94 1vazA8 GLU 41 H -0.00 0.42 -0.11 -0.55 8.60 8.36 1vazA8 GLU 41 HA 0.02 0.04 0.46 -0.75 4.29 4.06 1vazA8 GLU 41 HB2 0.00 0.06 0.28 -0.04 2.09 2.38 1vazA8 GLU 41 HB3 0.01 -0.07 0.06 -0.04 1.99 1.96 1vazA8 GLU 41 HG2 0.01 0.14 0.31 -0.04 2.34 2.77 1vazA8 GLU 41 HG3 0.01 -0.10 0.14 -0.04 2.34 2.35 1vazA8 SER 42 H -0.01 0.16 -0.02 -0.55 8.46 8.04 1vazA8 SER 42 HA -0.02 0.02 0.32 -0.75 4.49 4.06 1vazA8 SER 42 HB2 -0.03 -0.17 0.23 -0.04 3.95 3.93 1vazA8 SER 42 HB3 -0.07 0.13 -0.28 -0.04 3.93 3.67 1vazA8 ILE 43 H -0.03 0.34 -0.49 -0.55 8.25 7.52 1vazA8 ILE 43 HA -0.05 -0.03 0.53 -0.75 4.18 3.87 1vazA8 ILE 43 HB 0.02 0.39 0.30 -0.04 1.89 2.56 1vazA8 ILE 43 HG12 -0.17 -0.03 0.11 -0.04 1.49 1.35 1vazA8 ILE 43 HG13 -0.22 -0.04 0.26 -0.04 1.21 1.16 1vazA8 ILE 43 HG23 0.05 -0.04 -0.16 -0.04 0.93 0.75 1vazA8 ILE 43 HD13 -0.09 -0.06 -0.02 -0.04 0.88 0.67 1vazA8 ARG 44 H 0.01 0.43 -0.22 -0.55 8.46 8.13 1vazA8 ARG 44 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 1vazA8 ARG 44 HB2 0.02 0.25 0.29 -0.04 1.90 2.42 1vazA8 ARG 44 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1vazA8 ARG 44 HG2 0.05 -0.06 0.09 -0.04 1.67 1.71 1vazA8 ARG 44 HG3 0.05 0.05 0.09 -0.04 1.67 1.82 1vazA8 ARG 44 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1vazA8 ARG 44 HD3 0.05 -0.05 0.02 -0.04 3.22 3.19 1vazA8 ARG 45 H 0.00 0.38 -0.38 -0.55 8.46 7.90 1vazA8 ARG 45 HA 0.00 0.01 0.51 -0.75 4.34 4.11 1vazA8 ARG 45 HB2 -0.00 0.09 0.08 -0.04 1.90 2.03 1vazA8 ARG 45 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 1vazA8 ARG 45 HG2 0.00 -0.01 0.03 -0.04 1.67 1.66 1vazA8 ARG 45 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.58 1vazA8 ARG 45 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 1vazA8 ARG 45 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1vazA8 GLY 46 H -0.01 0.25 -0.46 -0.55 8.43 7.66 1vazA8 GLY 46 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 1vazA8 GLY 46 HA3 -0.01 0.07 0.89 -0.51 4.01 4.45 1vazA8 GLU 47 H -0.04 0.32 0.17 -0.55 8.60 8.49 1vazA8 GLU 47 HA -0.04 0.07 0.85 -0.75 4.29 4.42 1vazA8 GLU 47 HB2 -0.04 -0.06 -0.11 -0.04 2.09 1.84 1vazA8 GLU 47 HB3 -0.04 -0.18 -0.24 -0.04 1.99 1.50 1vazA8 GLU 47 HG2 -0.01 -0.15 -0.79 -0.04 2.34 1.34 1vazA8 GLU 47 HG3 -0.02 0.25 -1.06 -0.04 2.34 1.47 1vazA8 VAL 48 H -0.07 0.02 -0.06 -0.55 8.24 7.59 1vazA8 VAL 48 HA -0.25 0.24 0.50 -0.75 4.13 3.86 1vazA8 VAL 48 HB -0.07 -0.06 -0.18 -0.04 2.12 1.77 1vazA8 VAL 48 HG13 -0.14 -0.04 -0.24 -0.04 0.97 0.52 1vazA8 VAL 48 HG23 -0.10 0.05 -0.39 -0.04 0.95 0.48 1vazA8 PRO 49 HA -0.11 0.10 0.17 -0.51 4.44 4.08 1vazA8 PRO 49 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1vazA8 PRO 49 HB3 -0.16 0.03 -0.00 -0.04 2.02 1.84 1vazA8 PRO 49 HG2 -0.40 -0.13 0.07 -0.04 2.03 1.53 1vazA8 PRO 49 HG3 -1.99 0.16 0.01 -0.04 2.03 0.17 1vazA8 PRO 49 HD2 -0.43 0.00 0.12 -0.04 3.68 3.33 1vazA8 PRO 49 HD3 -0.77 0.36 0.15 -0.04 3.65 3.35 1vazA8 ALA 50 H -0.14 0.13 -0.04 -0.55 8.40 7.79 1vazA8 ALA 50 HA -0.02 0.27 0.77 -0.75 4.34 4.61 1vazA8 ALA 50 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1vazA8 GLU 51 H -0.05 0.15 0.01 -0.55 8.60 8.16 1vazA8 GLU 51 HA -0.00 0.11 0.29 -0.75 4.29 3.93 1vazA8 GLU 51 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.96 1vazA8 GLU 51 HB3 -0.01 0.07 -0.24 -0.04 1.99 1.77 1vazA8 GLU 51 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 1vazA8 GLU 51 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1vazA8 LEU 52 H -0.04 0.01 -1.15 -0.55 8.37 6.64 1vazA8 LEU 52 HA 0.00 0.07 0.41 -0.75 4.35 4.07 1vazA8 LEU 52 HB2 -0.02 -0.13 -0.11 -0.04 1.64 1.34 1vazA8 LEU 52 HB3 -0.06 -0.06 -0.17 -0.04 1.64 1.31 1vazA8 LEU 52 HG -0.02 -0.16 -0.66 -0.04 1.64 0.77 1vazA8 LEU 52 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1vazA8 LEU 52 HD23 -0.05 -0.15 -0.40 -0.04 0.89 0.26 1vazA8 ARG 53 H -0.01 0.39 -0.26 -0.55 8.46 8.03 1vazA8 ARG 53 HA 0.02 -0.09 0.36 -0.75 4.34 3.88 1vazA8 ARG 53 HB2 -0.02 0.02 0.07 -0.04 1.90 1.94 1vazA8 ARG 53 HB3 0.00 0.13 0.13 -0.04 1.80 2.02 1vazA8 ARG 53 HG2 0.04 0.02 -0.25 -0.04 1.67 1.43 1vazA8 ARG 53 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1vazA8 ARG 53 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1vazA8 ARG 53 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1vazA8 ARG 54 H 0.03 0.13 -0.58 -0.55 8.46 7.48 1vazA8 ARG 54 HA 0.05 0.06 0.33 -0.75 4.34 4.03 1vazA8 ARG 54 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 1vazA8 ARG 54 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1vazA8 ARG 54 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 1vazA8 ARG 54 HG3 0.02 0.00 -0.14 -0.04 1.67 1.52 1vazA8 ARG 54 HD2 0.01 -0.08 -0.11 -0.04 3.22 3.00 1vazA8 ARG 54 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1vazA8 LEU 55 H 0.02 0.25 -0.08 -0.55 8.37 8.02 1vazA8 LEU 55 HA -0.02 0.18 0.69 -0.75 4.35 4.45 1vazA8 LEU 55 HB2 0.00 -0.05 0.13 -0.04 1.64 1.69 1vazA8 LEU 55 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.48 1vazA8 LEU 55 HG -0.00 -0.07 -0.17 -0.04 1.64 1.35 1vazA8 LEU 55 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 1vazA8 LEU 55 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 1vazA8 ALA 56 H 0.02 -0.05 0.13 -0.55 8.40 7.96 1vazA8 ALA 56 HA 0.03 0.06 0.39 -0.75 4.34 4.06 1vazA8 ALA 56 HB3 0.02 -0.03 0.12 -0.04 1.41 1.47 1vazA8 HIS 57 H 0.09 0.90 0.04 -0.55 8.41 8.90 1vazA8 HIS 57 HA -0.01 0.04 0.25 -0.75 4.63 4.15 1vazA8 HIS 57 HB2 -0.01 0.20 -0.76 -0.04 3.26 2.65 1vazA8 HIS 57 HB3 -0.01 -0.00 0.44 -0.04 3.20 3.59 1vazA8 HIS 57 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.94 1vazA8 HIS 57 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.65 1vazA8 GLY 58 H -0.01 0.00 -0.28 -0.55 8.43 7.59 1vazA8 GLY 58 HA2 -0.06 0.03 0.28 -0.51 4.01 3.75 1vazA8 GLY 58 HA3 -0.02 0.17 0.41 -0.51 4.01 4.06 1vazA8 GLY 59 H -0.00 0.18 -0.20 -0.55 8.43 7.87 1vazA8 GLY 59 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.71 1vazA8 GLY 59 HA3 -0.02 0.13 0.42 -0.51 4.01 4.03 1vazA8 GLN 60 H -0.00 0.02 -0.05 -0.55 8.47 7.90 1vazA8 GLN 60 HA -0.00 0.29 0.69 -0.75 4.36 4.58 1vazA8 GLN 60 HB2 0.01 -0.09 -0.01 -0.04 2.15 2.02 1vazA8 GLN 60 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1vazA8 GLN 60 HG2 0.00 0.34 0.11 -0.04 2.40 2.81 1vazA8 GLN 60 HG3 0.00 -0.08 -0.28 -0.04 2.39 2.00 1vazA8 GLN 60 HE21 0.00 0.09 0.03 -0.04 6.97 7.05 1vazA8 GLN 60 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.62 1vazA8 VAL 61 H -0.01 0.41 0.25 -0.55 8.24 8.34 1vazA8 VAL 61 HA 0.04 0.15 0.79 -0.75 4.13 4.36 1vazA8 VAL 61 HB -0.02 -0.46 -0.04 -0.04 2.12 1.56 1vazA8 VAL 61 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1vazA8 VAL 61 HG23 0.01 0.04 -0.08 -0.04 0.95 0.89 1vazA8 ASN 62 H 0.12 0.34 0.22 -0.55 8.53 8.66 1vazA8 ASN 62 HA -0.05 0.17 0.60 -0.75 4.76 4.73 1vazA8 ASN 62 HB2 0.13 0.00 0.19 -0.04 2.88 3.16 1vazA8 ASN 62 HB3 -0.51 -0.05 0.09 -0.04 2.79 2.28 1vazA8 ASN 62 HD21 0.12 -0.04 -0.01 -0.04 7.03 7.07 1vazA8 ASN 62 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1vazA8 LEU 63 H -0.07 0.29 0.08 -0.55 8.37 8.12 1vazA8 LEU 63 HA -0.09 0.02 0.72 -0.75 4.35 4.25 1vazA8 LEU 63 HB2 -0.11 0.05 -0.08 -0.04 1.64 1.47 1vazA8 LEU 63 HB3 -0.12 -0.12 -0.31 -0.04 1.64 1.04 1vazA8 LEU 63 HG -0.06 -0.03 0.11 -0.04 1.64 1.61 1vazA8 LEU 63 HD13 -0.05 0.04 -0.06 -0.04 0.93 0.82 1vazA8 LEU 63 HD23 -0.06 0.00 -0.35 -0.04 0.89 0.43 1vazA8 ASP 64 H -0.06 0.36 0.37 -0.55 8.40 8.51 1vazA8 ASP 64 HA -0.06 0.18 0.67 -0.75 4.63 4.68 1vazA8 ASP 64 HB2 -0.05 0.22 0.20 -0.04 2.71 3.04 1vazA8 ASP 64 HB3 -0.02 -0.19 0.08 -0.04 2.70 2.53 1vazA8 MET 65 H -0.02 0.16 0.10 -0.55 8.47 8.16 1vazA8 MET 65 HA 0.03 0.49 1.01 -0.75 4.52 5.29 1vazA8 MET 65 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.16 1vazA8 MET 65 HB3 0.01 -0.02 -0.01 -0.04 2.03 1.97 1vazA8 MET 65 HG2 0.01 0.14 -0.50 -0.04 2.63 2.24 1vazA8 MET 65 HG3 0.01 0.01 -0.11 -0.04 2.56 2.42 1vazA8 MET 65 HE3 0.07 0.01 -0.07 -0.04 2.10 2.06 1vazA8 GLU 66 H 0.03 0.45 0.02 -0.55 8.60 8.55 1vazA8 GLU 66 HA -0.03 0.10 0.64 -0.75 4.29 4.24 1vazA8 GLU 66 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1vazA8 GLU 66 HB3 0.04 0.06 -0.10 -0.04 1.99 1.96 1vazA8 GLU 66 HG2 0.01 0.01 -0.19 -0.04 2.34 2.12 1vazA8 GLU 66 HG3 0.03 -0.05 -0.18 -0.04 2.34 2.10 1vazA8 ASP 67 H -0.11 0.17 0.16 -0.55 8.40 8.07 1vazA8 ASP 67 HA -0.08 0.06 0.48 -0.75 4.63 4.34 1vazA8 ASP 67 HB2 -0.13 0.01 0.22 -0.04 2.71 2.77 1vazA8 ASP 67 HB3 -0.17 -0.02 0.08 -0.04 2.70 2.55 1vazA8 HIS 68 H -0.07 0.27 0.18 -0.55 8.41 8.25 1vazA8 HIS 68 HA -0.13 0.04 0.49 -0.75 4.63 4.28 1vazA8 HIS 68 HB2 -0.47 0.01 -0.28 -0.04 3.26 2.48 1vazA8 HIS 68 HB3 -0.62 -0.05 0.12 -0.04 3.20 2.60 1vazA8 HIS 68 HD2 -0.27 -0.11 -0.26 -0.04 6.97 6.29 1vazA8 HIS 68 HE1 -0.05 0.00 -0.04 -0.04 7.75 7.62 1vazA8 ARG 69 H -0.02 0.06 0.10 -0.55 8.46 8.05 1vazA8 ARG 69 HA 0.05 0.23 0.72 -0.75 4.34 4.59 1vazA8 ARG 69 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 1vazA8 ARG 69 HB3 -0.00 0.14 0.01 -0.04 1.80 1.91 1vazA8 ARG 69 HG2 -0.02 -0.09 0.13 -0.04 1.67 1.65 1vazA8 ARG 69 HG3 -0.01 0.08 0.03 -0.04 1.67 1.73 1vazA8 ARG 69 HD2 -0.03 -0.62 0.05 -0.04 3.22 2.58 1vazA8 ARG 69 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 1vazA8 ASP 70 H 0.01 0.07 0.12 -0.55 8.40 8.05 1vazA8 ASP 70 HA 0.02 0.26 0.54 -0.75 4.63 4.70 1vazA8 ASP 70 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 1vazA8 ASP 70 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 1vazA8 GLU 71 H 0.08 -0.07 -0.77 -0.55 8.60 7.30 1vazA8 GLU 71 HA 0.09 0.21 0.75 -0.75 4.29 4.58 1vazA8 GLU 71 HB2 0.11 -0.04 -0.10 -0.04 2.09 2.02 1vazA8 GLU 71 HB3 0.11 0.02 0.05 -0.04 1.99 2.12 1vazA8 GLU 71 HG2 0.03 0.22 -0.33 -0.04 2.34 2.22 1vazA8 GLU 71 HG3 0.01 -0.17 -0.36 -0.04 2.34 1.77 1vazA8 ASP 72 H 0.17 0.18 -0.31 -0.55 8.40 7.91 1vazA8 ASP 72 HA 0.29 0.10 0.83 -0.75 4.63 5.10 1vazA8 ASP 72 HB2 0.05 -0.18 -0.07 -0.04 2.71 2.47 1vazA8 ASP 72 HB3 -0.05 0.05 0.03 -0.04 2.70 2.68 1vazA8 PHE 73 H 0.51 0.08 0.02 -0.55 8.34 8.39 1vazA8 PHE 73 HA 0.03 -0.08 0.37 -0.75 4.62 4.19 1vazA8 PHE 73 HB2 0.03 -0.04 -0.12 -0.04 3.15 2.98 1vazA8 PHE 73 HB3 0.46 0.15 0.10 -0.04 3.06 3.73 1vazA8 PHE 73 HD2 -0.15 -0.06 -0.01 -0.04 7.28 7.03 1vazA8 PHE 73 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.09 1vazA8 PHE 73 HZ -0.12 0.00 -0.08 -0.04 7.32 7.08 1vazA8 VAL 74 H 0.41 -0.00 0.03 -0.55 8.24 8.14 1vazA8 VAL 74 HA 0.08 -0.09 0.39 -0.75 4.13 3.75 1vazA8 VAL 74 HB -0.26 0.28 -0.03 -0.04 2.12 2.07 1vazA8 VAL 74 HG13 -0.09 0.08 -0.04 -0.04 0.97 0.88 1vazA8 VAL 74 HG23 -0.25 -0.05 -0.07 -0.04 0.95 0.53 1vazA8 LYS 75 H 0.06 -0.05 0.02 -0.55 8.42 7.90 1vazA8 LYS 75 HA 0.06 0.02 0.13 -0.75 4.32 3.78 1vazA8 LYS 75 HB2 0.03 -0.10 0.08 -0.04 1.87 1.84 1vazA8 LYS 75 HB3 0.02 0.10 -0.02 -0.04 1.79 1.86 1vazA8 LYS 75 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 1vazA8 LYS 75 HG3 0.06 -0.09 -0.02 -0.04 1.46 1.36 1vazA8 LYS 75 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1vazA8 LYS 75 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1vazA8 LYS 75 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1vazA8 LYS 75 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 1vazA8 PRO 76 HA 0.00 0.17 0.32 -0.51 4.44 4.42 1vazA8 PRO 76 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 1vazA8 PRO 76 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 1vazA8 PRO 76 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1vazA8 PRO 76 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1vazA8 PRO 76 HD2 0.03 0.02 0.14 -0.04 3.68 3.83 1vazA8 PRO 76 HD3 0.04 0.24 0.13 -0.04 3.65 4.02