============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 14.448 27.534 -1.753 -99.200 -91.000 HIS 3 0.900 11.341 21.414 -1.073 -99.200 -91.000 HIS 4 0.900 15.883 21.332 -8.698 -99.200 -91.000 HIS 5 0.900 14.576 14.285 -8.739 -99.200 -91.000 HIS 6 0.900 9.955 14.991 -2.729 -99.200 -91.000 HIS 7 0.900 14.206 8.545 -2.117 -99.200 -91.000 PHE 55 1.000 -7.236 -5.146 4.045 -99.200 -91.000 HIS 67 0.900 -15.357 -0.791 -11.374 -99.200 -91.000 HIS 72 0.900 -16.754 -2.977 -5.956 -99.200 -91.000 PHE 81 1.000 -10.471 -6.968 0.925 -99.200 -91.000 HIS 83 0.900 -16.543 1.169 0.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA7 GLY 1 HA2 -0.10 -0.08 0.23 -0.51 4.01 3.55 1wvkA7 GLY 1 HA3 -0.16 -0.00 0.17 -0.51 4.01 3.50 1wvkA7 HIS 2 H -0.02 0.05 0.13 -0.55 8.41 8.03 1wvkA7 HIS 2 HA -0.11 0.23 0.90 -0.75 4.63 4.90 1wvkA7 HIS 2 HB2 -0.32 -0.02 0.05 -0.04 3.26 2.92 1wvkA7 HIS 2 HB3 -0.38 -0.03 0.07 -0.04 3.20 2.83 1wvkA7 HIS 2 HD2 -0.08 0.03 -0.17 -0.04 6.97 6.71 1wvkA7 HIS 2 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.63 1wvkA7 HIS 3 H -0.04 0.08 0.12 -0.55 8.41 8.02 1wvkA7 HIS 3 HA 0.04 0.17 0.86 -0.75 4.63 4.94 1wvkA7 HIS 3 HB2 0.00 -0.01 0.06 -0.04 3.26 3.28 1wvkA7 HIS 3 HB3 -0.08 0.02 -0.03 -0.04 3.20 3.06 1wvkA7 HIS 3 HD2 0.04 0.05 0.03 -0.04 6.97 7.04 1wvkA7 HIS 3 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 1wvkA7 HIS 4 H 0.14 0.14 0.10 -0.55 8.41 8.25 1wvkA7 HIS 4 HA 0.02 0.20 0.91 -0.75 4.63 5.01 1wvkA7 HIS 4 HB2 -0.09 -0.02 0.12 -0.04 3.26 3.23 1wvkA7 HIS 4 HB3 0.10 0.01 0.01 -0.04 3.20 3.27 1wvkA7 HIS 4 HD2 -0.04 -0.01 -0.32 -0.04 6.97 6.55 1wvkA7 HIS 4 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 1wvkA7 HIS 5 H -0.20 0.20 0.23 -0.55 8.41 8.09 1wvkA7 HIS 5 HA -0.10 0.11 0.45 -0.75 4.63 4.34 1wvkA7 HIS 5 HB2 0.03 -0.04 0.15 -0.04 3.26 3.35 1wvkA7 HIS 5 HB3 0.03 0.14 -0.09 -0.04 3.20 3.24 1wvkA7 HIS 5 HD2 0.06 -0.02 -0.16 -0.04 6.97 6.80 1wvkA7 HIS 5 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.62 1wvkA7 HIS 6 H 0.22 0.14 0.09 -0.55 8.41 8.31 1wvkA7 HIS 6 HA 0.10 0.19 0.85 -0.75 4.63 5.02 1wvkA7 HIS 6 HB2 0.04 0.06 0.06 -0.04 3.26 3.39 1wvkA7 HIS 6 HB3 0.01 -0.03 0.23 -0.04 3.20 3.36 1wvkA7 HIS 6 HD2 0.02 0.02 -0.08 -0.04 6.97 6.87 1wvkA7 HIS 6 HE1 -0.17 -0.00 -0.05 -0.04 7.75 7.49 1wvkA7 HIS 7 H 0.17 0.30 0.22 -0.55 8.41 8.56 1wvkA7 HIS 7 HA 0.11 0.09 0.57 -0.75 4.63 4.65 1wvkA7 HIS 7 HB2 0.06 -0.01 0.13 -0.04 3.26 3.40 1wvkA7 HIS 7 HB3 0.09 0.04 -0.04 -0.04 3.20 3.25 1wvkA7 HIS 7 HD2 0.08 -0.07 -0.03 -0.04 6.97 6.90 1wvkA7 HIS 7 HE1 0.02 -0.08 0.05 -0.04 7.75 7.70 1wvkA7 LEU 8 H 0.13 0.32 0.23 -0.55 8.37 8.49 1wvkA7 LEU 8 HA 0.02 -0.00 0.53 -0.75 4.35 4.14 1wvkA7 LEU 8 HB2 -0.09 0.03 -0.00 -0.04 1.64 1.53 1wvkA7 LEU 8 HB3 -0.16 0.28 0.44 -0.04 1.64 2.16 1wvkA7 LEU 8 HG -0.05 0.01 -0.05 -0.04 1.64 1.52 1wvkA7 LEU 8 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.77 1wvkA7 LEU 8 HD23 -0.07 0.01 0.04 -0.04 0.89 0.82 1wvkA7 GLU 9 H 0.03 0.15 0.07 -0.55 8.60 8.30 1wvkA7 GLU 9 HA 0.02 0.20 0.54 -0.75 4.29 4.29 1wvkA7 GLU 9 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1wvkA7 GLU 9 HB3 0.01 0.07 0.15 -0.04 1.99 2.18 1wvkA7 GLU 9 HG2 0.04 -0.10 -0.00 -0.04 2.34 2.23 1wvkA7 GLU 9 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 1wvkA7 GLY 10 H -0.00 -0.06 -0.56 -0.55 8.43 7.25 1wvkA7 GLY 10 HA2 -0.01 0.07 0.30 -0.51 4.01 3.85 1wvkA7 GLY 10 HA3 -0.01 0.26 0.76 -0.51 4.01 4.51 1wvkA7 GLY 11 H 0.00 0.08 -0.09 -0.55 8.43 7.87 1wvkA7 GLY 11 HA2 0.01 -0.10 0.29 -0.51 4.01 3.69 1wvkA7 GLY 11 HA3 0.00 0.28 0.91 -0.51 4.01 4.69 1wvkA7 GLY 12 H 0.01 0.14 0.04 -0.55 8.43 8.07 1wvkA7 GLY 12 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1wvkA7 GLY 12 HA3 0.00 0.24 0.88 -0.51 4.01 4.62 1wvkA7 ASN 13 H 0.01 0.39 0.06 -0.55 8.53 8.44 1wvkA7 ASN 13 HA 0.01 0.11 0.79 -0.75 4.76 4.92 1wvkA7 ASN 13 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 1wvkA7 ASN 13 HB3 0.00 0.12 -0.21 -0.04 2.79 2.67 1wvkA7 ASN 13 HD21 0.00 -0.03 -0.14 -0.04 7.03 6.82 1wvkA7 ASN 13 HD22 0.00 0.04 -0.03 -0.04 7.74 7.72 1wvkA7 ALA 14 H 0.01 0.19 0.23 -0.55 8.40 8.28 1wvkA7 ALA 14 HA 0.01 0.15 0.47 -0.75 4.34 4.21 1wvkA7 ALA 14 HB3 0.01 0.07 -0.05 -0.04 1.41 1.40 1wvkA7 GLN 15 H 0.00 0.26 0.14 -0.55 8.47 8.32 1wvkA7 GLN 15 HA 0.00 -0.01 0.78 -0.75 4.36 4.38 1wvkA7 GLN 15 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 1wvkA7 GLN 15 HB3 -0.00 0.06 0.18 -0.04 2.02 2.21 1wvkA7 GLN 15 HG2 -0.00 0.04 -0.23 -0.04 2.40 2.17 1wvkA7 GLN 15 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.34 1wvkA7 GLN 15 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1wvkA7 GLN 15 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1wvkA7 LYS 16 H 0.00 -0.07 0.18 -0.55 8.42 7.98 1wvkA7 LYS 16 HA -0.00 0.14 0.32 -0.75 4.32 4.02 1wvkA7 LYS 16 HB2 -0.00 0.30 0.44 -0.04 1.87 2.56 1wvkA7 LYS 16 HB3 0.00 -0.18 -0.01 -0.04 1.79 1.57 1wvkA7 LYS 16 HG2 0.00 -0.01 -0.21 -0.04 1.46 1.20 1wvkA7 LYS 16 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 1wvkA7 LYS 16 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1wvkA7 LYS 16 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.65 1wvkA7 LYS 16 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1wvkA7 LYS 16 HE3 -0.01 0.04 0.05 -0.04 2.99 3.04 1wvkA7 SER 17 H 0.00 0.15 0.09 -0.55 8.46 8.16 1wvkA7 SER 17 HA 0.00 0.31 0.67 -0.75 4.49 4.72 1wvkA7 SER 17 HB2 0.01 -0.34 0.05 -0.04 3.95 3.63 1wvkA7 SER 17 HB3 0.00 0.14 0.13 -0.04 3.93 4.17 1wvkA7 ALA 18 H 0.00 -0.14 -0.30 -0.55 8.40 7.42 1wvkA7 ALA 18 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1wvkA7 ALA 18 HB3 0.00 0.09 0.08 -0.04 1.41 1.53 1wvkA7 MET 19 H 0.01 0.11 0.02 -0.55 8.47 8.05 1wvkA7 MET 19 HA 0.01 -0.11 0.38 -0.75 4.52 4.04 1wvkA7 MET 19 HB2 0.00 -0.09 -0.03 -0.04 2.15 1.99 1wvkA7 MET 19 HB3 0.00 0.31 0.17 -0.04 2.03 2.47 1wvkA7 MET 19 HG2 0.01 0.06 0.16 -0.04 2.63 2.81 1wvkA7 MET 19 HG3 0.01 -0.00 0.24 -0.04 2.56 2.77 1wvkA7 MET 19 HE3 0.00 0.01 0.00 -0.04 2.10 2.08 1wvkA7 ALA 20 H 0.01 0.41 -0.70 -0.55 8.40 7.57 1wvkA7 ALA 20 HA 0.01 0.13 0.35 -0.75 4.34 4.07 1wvkA7 ALA 20 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1wvkA7 ARG 21 H 0.01 -0.17 -0.16 -0.55 8.46 7.59 1wvkA7 ARG 21 HA 0.02 0.21 0.33 -0.75 4.34 4.14 1wvkA7 ARG 21 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 1wvkA7 ARG 21 HB3 0.01 0.23 -0.16 -0.04 1.80 1.84 1wvkA7 ARG 21 HG2 0.00 -0.06 -0.19 -0.04 1.67 1.38 1wvkA7 ARG 21 HG3 0.00 -0.07 -0.18 -0.04 1.67 1.39 1wvkA7 ARG 21 HD2 0.00 0.05 -0.08 -0.04 3.22 3.15 1wvkA7 ARG 21 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1wvkA7 ALA 22 H 0.01 0.08 -0.12 -0.55 8.40 7.83 1wvkA7 ALA 22 HA 0.02 0.17 0.33 -0.75 4.34 4.10 1wvkA7 ALA 22 HB3 0.01 -0.06 -0.04 -0.04 1.41 1.27 1wvkA7 LYS 23 H 0.04 0.40 0.27 -0.55 8.42 8.57 1wvkA7 LYS 23 HA 0.10 0.10 0.33 -0.75 4.32 4.11 1wvkA7 LYS 23 HB2 0.04 0.21 -0.23 -0.04 1.87 1.85 1wvkA7 LYS 23 HB3 0.08 -0.27 0.17 -0.04 1.79 1.73 1wvkA7 LYS 23 HG2 0.10 0.08 0.07 -0.04 1.46 1.67 1wvkA7 LYS 23 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.29 1wvkA7 LYS 23 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 1wvkA7 LYS 23 HD3 0.06 -0.08 -0.03 -0.04 1.68 1.59 1wvkA7 LYS 23 HE2 0.03 0.11 0.02 -0.04 2.99 3.11 1wvkA7 LYS 23 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1wvkA7 ASN 24 H 0.05 0.06 -1.08 -0.55 8.53 7.01 1wvkA7 ASN 24 HA 0.04 -0.10 0.33 -0.75 4.76 4.27 1wvkA7 ASN 24 HB2 0.02 0.03 -0.23 -0.04 2.88 2.67 1wvkA7 ASN 24 HB3 0.03 0.06 -0.11 -0.04 2.79 2.73 1wvkA7 ASN 24 HD21 0.01 0.12 -0.08 -0.04 7.03 7.04 1wvkA7 ASN 24 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1wvkA7 LEU 25 H 0.03 -0.02 0.21 -0.55 8.37 8.05 1wvkA7 LEU 25 HA 0.00 0.01 0.29 -0.75 4.35 3.90 1wvkA7 LEU 25 HB2 0.03 0.27 -0.15 -0.04 1.64 1.76 1wvkA7 LEU 25 HB3 0.02 -0.14 0.16 -0.04 1.64 1.64 1wvkA7 LEU 25 HG 0.02 -0.14 -0.22 -0.04 1.64 1.26 1wvkA7 LEU 25 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 1wvkA7 LEU 25 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 1wvkA7 GLU 26 H 0.04 0.02 0.14 -0.55 8.60 8.25 1wvkA7 GLU 26 HA 0.23 0.23 0.67 -0.75 4.29 4.67 1wvkA7 GLU 26 HB2 0.18 0.01 0.01 -0.04 2.09 2.25 1wvkA7 GLU 26 HB3 0.10 0.08 -0.07 -0.04 1.99 2.06 1wvkA7 GLU 26 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 1wvkA7 GLU 26 HG3 0.03 -0.08 0.05 -0.04 2.34 2.29 1wvkA7 LYS 27 H 0.03 0.01 0.18 -0.55 8.42 8.08 1wvkA7 LYS 27 HA 0.03 0.23 0.93 -0.75 4.32 4.74 1wvkA7 LYS 27 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1wvkA7 LYS 27 HB3 0.01 -0.09 0.03 -0.04 1.79 1.70 1wvkA7 LYS 27 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1wvkA7 LYS 27 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1wvkA7 LYS 27 HD2 0.04 0.02 -0.44 -0.04 1.69 1.27 1wvkA7 LYS 27 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 1wvkA7 LYS 27 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1wvkA7 LYS 27 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1wvkA7 ALA 28 H 0.01 0.16 0.15 -0.55 8.40 8.18 1wvkA7 ALA 28 HA 0.01 0.23 0.79 -0.75 4.34 4.62 1wvkA7 ALA 28 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1wvkA7 LYS 29 H 0.01 -0.08 -0.08 -0.55 8.42 7.71 1wvkA7 LYS 29 HA 0.00 0.18 0.64 -0.75 4.32 4.39 1wvkA7 LYS 29 HB2 0.00 0.06 0.02 -0.04 1.87 1.91 1wvkA7 LYS 29 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1wvkA7 LYS 29 HG2 0.01 -0.13 0.03 -0.04 1.46 1.33 1wvkA7 LYS 29 HG3 0.00 -0.01 -0.25 -0.04 1.46 1.17 1wvkA7 LYS 29 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 1wvkA7 LYS 29 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1wvkA7 LYS 29 HE2 0.00 0.05 -0.06 -0.04 2.99 2.95 1wvkA7 LYS 29 HE3 0.00 0.01 -0.03 -0.04 2.99 2.92 1wvkA7 ALA 30 H 0.00 0.13 0.10 -0.55 8.40 8.09 1wvkA7 ALA 30 HA 0.00 0.11 0.52 -0.75 4.34 4.22 1wvkA7 ALA 30 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1wvkA7 ALA 31 H -0.00 0.25 0.21 -0.55 8.40 8.31 1wvkA7 ALA 31 HA -0.00 0.16 0.82 -0.75 4.34 4.56 1wvkA7 ALA 31 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1wvkA7 GLY 32 H -0.01 0.18 0.02 -0.55 8.43 8.07 1wvkA7 GLY 32 HA2 -0.01 0.20 0.49 -0.51 4.01 4.17 1wvkA7 GLY 32 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 1wvkA7 LYS 33 H -0.01 0.48 -0.68 -0.55 8.42 7.66 1wvkA7 LYS 33 HA -0.02 -0.02 0.27 -0.75 4.32 3.80 1wvkA7 LYS 33 HB2 -0.03 0.26 -0.00 -0.04 1.87 2.06 1wvkA7 LYS 33 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.80 1wvkA7 LYS 33 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.21 1wvkA7 LYS 33 HG3 -0.03 0.03 -0.05 -0.04 1.46 1.37 1wvkA7 LYS 33 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 1wvkA7 LYS 33 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1wvkA7 LYS 33 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1wvkA7 LYS 33 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1wvkA7 GLY 34 H -0.02 0.04 -1.26 -0.55 8.43 6.65 1wvkA7 GLY 34 HA2 -0.02 0.17 0.42 -0.51 4.01 4.08 1wvkA7 GLY 34 HA3 -0.02 0.14 0.46 -0.51 4.01 4.08 1wvkA7 SER 35 H -0.01 0.33 0.15 -0.55 8.46 8.39 1wvkA7 SER 35 HA -0.01 0.24 0.69 -0.75 4.49 4.65 1wvkA7 SER 35 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.98 1wvkA7 SER 35 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 1wvkA7 GLN 36 H -0.01 -0.00 -0.08 -0.55 8.47 7.82 1wvkA7 GLN 36 HA -0.01 0.22 0.46 -0.75 4.36 4.28 1wvkA7 GLN 36 HB2 -0.01 0.19 -0.08 -0.04 2.15 2.22 1wvkA7 GLN 36 HB3 -0.01 -0.23 0.11 -0.04 2.02 1.85 1wvkA7 GLN 36 HG2 -0.01 -0.01 -0.12 -0.04 2.40 2.22 1wvkA7 GLN 36 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 1wvkA7 GLN 36 HE21 -0.00 0.06 0.02 -0.04 6.97 7.00 1wvkA7 GLN 36 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1wvkA7 LEU 37 H -0.01 0.13 0.14 -0.55 8.37 8.09 1wvkA7 LEU 37 HA -0.01 0.28 0.85 -0.75 4.35 4.71 1wvkA7 LEU 37 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 1wvkA7 LEU 37 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1wvkA7 LEU 37 HG -0.02 -0.02 0.05 -0.04 1.64 1.62 1wvkA7 LEU 37 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 1wvkA7 LEU 37 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1wvkA7 GLU 38 H -0.01 -0.12 0.02 -0.55 8.60 7.94 1wvkA7 GLU 38 HA -0.01 0.19 0.61 -0.75 4.29 4.32 1wvkA7 GLU 38 HB2 -0.00 0.07 0.08 -0.04 2.09 2.19 1wvkA7 GLU 38 HB3 -0.01 -0.15 0.20 -0.04 1.99 1.99 1wvkA7 GLU 38 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.05 1wvkA7 GLU 38 HG3 -0.00 0.05 -0.03 -0.04 2.34 2.32 1wvkA7 ALA 39 H -0.02 0.47 0.18 -0.55 8.40 8.49 1wvkA7 ALA 39 HA -0.02 0.03 0.27 -0.75 4.34 3.88 1wvkA7 ALA 39 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.26 1wvkA7 ASN 40 H -0.02 0.24 0.09 -0.55 8.53 8.29 1wvkA7 ASN 40 HA -0.03 0.21 0.83 -0.75 4.76 5.01 1wvkA7 ASN 40 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 1wvkA7 ASN 40 HB3 -0.02 0.03 0.06 -0.04 2.79 2.83 1wvkA7 ASN 40 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1wvkA7 ASN 40 HD22 -0.01 0.17 0.07 -0.04 7.74 7.92 1wvkA7 LYS 41 H -0.02 0.06 -0.16 -0.55 8.42 7.75 1wvkA7 LYS 41 HA -0.02 0.24 1.07 -0.75 4.32 4.85 1wvkA7 LYS 41 HB2 -0.02 0.03 -0.01 -0.04 1.87 1.82 1wvkA7 LYS 41 HB3 -0.02 -0.00 -0.07 -0.04 1.79 1.66 1wvkA7 LYS 41 HG2 -0.02 -0.10 0.13 -0.04 1.46 1.43 1wvkA7 LYS 41 HG3 -0.02 0.02 0.14 -0.04 1.46 1.55 1wvkA7 LYS 41 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 1wvkA7 LYS 41 HD3 -0.03 0.11 0.01 -0.04 1.68 1.73 1wvkA7 LYS 41 HE2 -0.03 0.01 -0.13 -0.04 2.99 2.80 1wvkA7 LYS 41 HE3 -0.02 -0.04 -0.22 -0.04 2.99 2.66 1wvkA7 LYS 42 H -0.03 0.27 -0.02 -0.55 8.42 8.09 1wvkA7 LYS 42 HA -0.02 0.11 0.55 -0.75 4.32 4.20 1wvkA7 LYS 42 HB2 -0.03 0.01 0.08 -0.04 1.87 1.88 1wvkA7 LYS 42 HB3 -0.04 0.05 0.01 -0.04 1.79 1.78 1wvkA7 LYS 42 HG2 -0.03 0.00 -0.16 -0.04 1.46 1.24 1wvkA7 LYS 42 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.40 1wvkA7 LYS 42 HD2 -0.04 0.07 0.03 -0.04 1.69 1.71 1wvkA7 LYS 42 HD3 -0.03 -0.12 0.15 -0.04 1.68 1.64 1wvkA7 LYS 42 HE2 -0.03 0.05 0.05 -0.04 2.99 3.02 1wvkA7 LYS 42 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.91 1wvkA7 ALA 43 H -0.02 0.19 0.16 -0.55 8.40 8.18 1wvkA7 ALA 43 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1wvkA7 ALA 43 HB3 -0.02 0.05 0.02 -0.04 1.41 1.43 1wvkA7 MET 44 H -0.02 0.12 -0.58 -0.55 8.47 7.45 1wvkA7 MET 44 HA -0.02 0.04 0.16 -0.75 4.52 3.94 1wvkA7 MET 44 HB2 -0.01 0.22 -0.04 -0.04 2.15 2.28 1wvkA7 MET 44 HB3 -0.01 0.02 0.07 -0.04 2.03 2.07 1wvkA7 MET 44 HG2 -0.01 -0.12 -0.28 -0.04 2.63 2.18 1wvkA7 MET 44 HG3 -0.01 0.03 -0.10 -0.04 2.56 2.44 1wvkA7 MET 44 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 1wvkA7 SER 45 H -0.01 0.23 -0.62 -0.55 8.46 7.51 1wvkA7 SER 45 HA -0.01 0.01 0.31 -0.75 4.49 4.05 1wvkA7 SER 45 HB2 0.01 -0.03 0.18 -0.04 3.95 4.06 1wvkA7 SER 45 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 1wvkA7 ILE 46 H 0.03 0.44 0.42 -0.55 8.25 8.60 1wvkA7 ILE 46 HA 0.04 0.12 0.94 -0.75 4.18 4.52 1wvkA7 ILE 46 HB 0.14 -0.03 -0.04 -0.04 1.89 1.92 1wvkA7 ILE 46 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 1wvkA7 ILE 46 HG13 0.02 -0.11 -0.37 -0.04 1.21 0.71 1wvkA7 ILE 46 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 1wvkA7 ILE 46 HD13 -0.01 0.05 -0.08 -0.04 0.88 0.79 1wvkA7 GLN 47 H 0.09 0.13 0.18 -0.55 8.47 8.32 1wvkA7 GLN 47 HA 0.06 0.58 1.12 -0.75 4.36 5.36 1wvkA7 GLN 47 HB2 0.04 -0.05 -0.03 -0.04 2.15 2.07 1wvkA7 GLN 47 HB3 0.07 -0.01 -0.04 -0.04 2.02 1.99 1wvkA7 GLN 47 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.33 1wvkA7 GLN 47 HG3 0.03 -0.13 -0.14 -0.04 2.39 2.12 1wvkA7 GLN 47 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 1wvkA7 GLN 47 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 1wvkA7 CYS 48 H 0.10 0.65 0.12 -0.55 8.50 8.82 1wvkA7 CYS 48 HA 0.42 0.18 0.51 -0.75 4.58 4.94 1wvkA7 CYS 48 HB2 0.23 0.05 -0.09 -0.04 2.97 3.12 1wvkA7 CYS 48 HB3 0.13 -0.33 0.08 -0.04 2.97 2.81 1wvkA7 LYS 49 H 0.21 0.74 0.32 -0.55 8.42 9.15 1wvkA7 LYS 49 HA 0.10 0.09 0.28 -0.75 4.32 4.04 1wvkA7 LYS 49 HB2 0.10 -0.02 0.01 -0.04 1.87 1.92 1wvkA7 LYS 49 HB3 0.07 -0.06 0.16 -0.04 1.79 1.91 1wvkA7 LYS 49 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 1wvkA7 LYS 49 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 1wvkA7 LYS 49 HD2 0.04 0.01 -0.41 -0.04 1.69 1.29 1wvkA7 LYS 49 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1wvkA7 LYS 49 HE2 0.03 -0.09 -0.12 -0.04 2.99 2.76 1wvkA7 LYS 49 HE3 0.02 -0.03 -0.12 -0.04 2.99 2.81 1wvkA7 VAL 50 H 0.11 0.06 -0.04 -0.55 8.24 7.82 1wvkA7 VAL 50 HA 0.04 0.08 0.24 -0.75 4.13 3.74 1wvkA7 VAL 50 HB 0.06 -0.01 0.09 -0.04 2.12 2.23 1wvkA7 VAL 50 HG13 0.09 -0.03 -0.05 -0.04 0.97 0.93 1wvkA7 VAL 50 HG23 0.03 0.01 -0.03 -0.04 0.95 0.93 1wvkA7 CYS 51 H 0.06 0.06 -0.68 -0.55 8.50 7.39 1wvkA7 CYS 51 HA 0.03 0.19 0.68 -0.75 4.58 4.72 1wvkA7 CYS 51 HB2 0.02 0.14 -0.19 -0.04 2.97 2.91 1wvkA7 CYS 51 HB3 0.02 -0.19 -0.02 -0.04 2.97 2.74 1wvkA7 MET 52 H 0.03 -0.06 0.10 -0.55 8.47 7.99 1wvkA7 MET 52 HA 0.03 0.17 0.50 -0.75 4.52 4.47 1wvkA7 MET 52 HB2 0.01 0.12 -0.41 -0.04 2.15 1.83 1wvkA7 MET 52 HB3 0.00 -0.06 0.03 -0.04 2.03 1.96 1wvkA7 MET 52 HG2 0.00 -0.01 0.15 -0.04 2.63 2.73 1wvkA7 MET 52 HG3 0.02 0.05 0.13 -0.04 2.56 2.71 1wvkA7 MET 52 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1wvkA7 GLN 53 H 0.03 0.01 0.22 -0.55 8.47 8.19 1wvkA7 GLN 53 HA -0.07 0.24 0.62 -0.75 4.36 4.40 1wvkA7 GLN 53 HB2 -0.14 -0.02 0.08 -0.04 2.15 2.02 1wvkA7 GLN 53 HB3 -0.17 0.04 0.20 -0.04 2.02 2.05 1wvkA7 GLN 53 HG2 0.00 -0.25 0.09 -0.04 2.40 2.20 1wvkA7 GLN 53 HG3 -0.02 0.06 0.02 -0.04 2.39 2.41 1wvkA7 GLN 53 HE21 -0.03 0.04 -0.03 -0.04 6.97 6.92 1wvkA7 GLN 53 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 1wvkA7 THR 54 H -0.28 0.16 0.24 -0.55 8.28 7.85 1wvkA7 THR 54 HA -0.09 0.47 1.45 -0.75 4.39 5.47 1wvkA7 THR 54 HB -0.06 0.06 -0.08 -0.04 4.32 4.19 1wvkA7 THR 54 HG23 -0.11 -0.05 -0.01 -0.04 1.22 1.01 1wvkA7 PHE 55 H 0.05 0.68 0.32 -0.55 8.34 8.84 1wvkA7 PHE 55 HA -0.07 0.15 0.84 -0.75 4.62 4.79 1wvkA7 PHE 55 HB2 -0.12 -0.01 -0.10 -0.04 3.15 2.88 1wvkA7 PHE 55 HB3 -0.18 0.01 0.04 -0.04 3.06 2.89 1wvkA7 PHE 55 HD2 -0.11 0.01 -0.22 -0.04 7.28 6.92 1wvkA7 PHE 55 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.25 1wvkA7 PHE 55 HZ 0.22 -0.03 -0.10 -0.04 7.32 7.36 1wvkA7 ILE 56 H 0.09 0.13 0.13 -0.55 8.25 8.05 1wvkA7 ILE 56 HA 0.01 0.06 0.41 -0.75 4.18 3.91 1wvkA7 ILE 56 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1wvkA7 ILE 56 HG12 -0.00 0.04 -0.08 -0.04 1.49 1.40 1wvkA7 ILE 56 HG13 -0.01 -0.01 -0.40 -0.04 1.21 0.75 1wvkA7 ILE 56 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 1wvkA7 ILE 56 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1wvkA7 CYS 57 H -0.00 0.16 0.11 -0.55 8.50 8.22 1wvkA7 CYS 57 HA -0.01 0.21 0.77 -0.75 4.58 4.80 1wvkA7 CYS 57 HB2 -0.01 0.01 0.02 -0.04 2.97 2.95 1wvkA7 CYS 57 HB3 -0.00 0.00 0.01 -0.04 2.97 2.94 1wvkA7 THR 58 H -0.02 0.48 -0.15 -0.55 8.28 8.05 1wvkA7 THR 58 HA -0.01 0.13 0.65 -0.75 4.39 4.40 1wvkA7 THR 58 HB -0.02 0.01 0.05 -0.04 4.32 4.33 1wvkA7 THR 58 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1wvkA7 THR 59 H -0.02 0.19 -0.17 -0.55 8.28 7.73 1wvkA7 THR 59 HA -0.01 0.11 0.39 -0.75 4.39 4.12 1wvkA7 THR 59 HB -0.02 -0.02 -0.13 -0.04 4.32 4.11 1wvkA7 THR 59 HG23 -0.02 0.04 0.00 -0.04 1.22 1.20 1wvkA7 SER 60 H -0.02 0.15 0.11 -0.55 8.46 8.16 1wvkA7 SER 60 HA -0.02 0.18 0.63 -0.75 4.49 4.53 1wvkA7 SER 60 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 1wvkA7 SER 60 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1wvkA7 GLU 61 H -0.03 0.27 0.18 -0.55 8.60 8.47 1wvkA7 GLU 61 HA -0.03 0.13 0.34 -0.75 4.29 3.97 1wvkA7 GLU 61 HB2 -0.06 0.08 0.14 -0.04 2.09 2.20 1wvkA7 GLU 61 HB3 -0.10 -0.00 0.10 -0.04 1.99 1.94 1wvkA7 GLU 61 HG2 -0.27 -0.06 -0.17 -0.04 2.34 1.79 1wvkA7 GLU 61 HG3 -0.15 0.02 0.01 -0.04 2.34 2.17 1wvkA7 VAL 62 H -0.05 0.10 -0.24 -0.55 8.24 7.51 1wvkA7 VAL 62 HA -0.06 0.10 0.31 -0.75 4.13 3.73 1wvkA7 VAL 62 HB -0.02 0.06 0.01 -0.04 2.12 2.13 1wvkA7 VAL 62 HG13 -0.04 0.02 0.04 -0.04 0.97 0.95 1wvkA7 VAL 62 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.88 1wvkA7 LYS 63 H -0.02 0.24 -0.27 -0.55 8.42 7.82 1wvkA7 LYS 63 HA 0.00 0.09 0.47 -0.75 4.32 4.13 1wvkA7 LYS 63 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1wvkA7 LYS 63 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 1wvkA7 LYS 63 HG2 0.00 -0.00 0.07 -0.04 1.46 1.50 1wvkA7 LYS 63 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1wvkA7 LYS 63 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.52 1wvkA7 LYS 63 HD3 -0.00 -0.03 -0.20 -0.04 1.68 1.41 1wvkA7 LYS 63 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1wvkA7 LYS 63 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1wvkA7 CYS 64 H -0.01 0.31 -0.24 -0.55 8.50 8.01 1wvkA7 CYS 64 HA 0.00 0.06 0.44 -0.75 4.58 4.32 1wvkA7 CYS 64 HB2 0.02 0.07 0.11 -0.04 2.97 3.13 1wvkA7 CYS 64 HB3 0.07 0.20 0.09 -0.04 2.97 3.28 1wvkA7 ARG 65 H -0.02 0.50 -0.17 -0.55 8.46 8.22 1wvkA7 ARG 65 HA 0.06 0.04 0.42 -0.75 4.34 4.11 1wvkA7 ARG 65 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 1wvkA7 ARG 65 HB3 -0.03 0.18 0.21 -0.04 1.80 2.11 1wvkA7 ARG 65 HG2 0.01 0.03 -0.28 -0.04 1.67 1.39 1wvkA7 ARG 65 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.68 1wvkA7 ARG 65 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1wvkA7 ARG 65 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1wvkA7 GLU 66 H 0.00 0.47 -0.17 -0.55 8.60 8.36 1wvkA7 GLU 66 HA 0.00 0.04 0.39 -0.75 4.29 3.96 1wvkA7 GLU 66 HB2 0.04 0.12 0.16 -0.04 2.09 2.36 1wvkA7 GLU 66 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1wvkA7 GLU 66 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1wvkA7 GLU 66 HG3 0.01 0.23 0.29 -0.04 2.34 2.82 1wvkA7 HIS 67 H 0.08 0.34 -0.33 -0.55 8.41 7.96 1wvkA7 HIS 67 HA -0.01 0.06 0.33 -0.75 4.63 4.25 1wvkA7 HIS 67 HB2 0.01 -0.01 0.08 -0.04 3.26 3.31 1wvkA7 HIS 67 HB3 -0.01 0.15 0.10 -0.04 3.20 3.40 1wvkA7 HIS 67 HD2 0.34 -0.03 -0.15 -0.04 6.97 7.09 1wvkA7 HIS 67 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 1wvkA7 ALA 68 H -0.09 0.17 -0.67 -0.55 8.40 7.27 1wvkA7 ALA 68 HA -0.72 -0.04 0.58 -0.75 4.34 3.40 1wvkA7 ALA 68 HB3 -0.40 0.05 0.06 -0.04 1.41 1.08 1wvkA7 GLU 69 H -0.05 0.75 0.08 -0.55 8.60 8.83 1wvkA7 GLU 69 HA -0.02 0.09 0.41 -0.75 4.29 4.02 1wvkA7 GLU 69 HB2 -0.01 0.05 0.05 -0.04 2.09 2.13 1wvkA7 GLU 69 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1wvkA7 GLU 69 HG2 0.01 0.27 0.06 -0.04 2.34 2.65 1wvkA7 GLU 69 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.23 1wvkA7 ALA 70 H -0.05 0.16 -0.52 -0.55 8.40 7.44 1wvkA7 ALA 70 HA -0.03 0.04 0.48 -0.75 4.34 4.07 1wvkA7 ALA 70 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1wvkA7 LYS 71 H -0.03 0.15 -0.58 -0.55 8.42 7.40 1wvkA7 LYS 71 HA 0.00 0.16 0.81 -0.75 4.32 4.54 1wvkA7 LYS 71 HB2 0.16 -0.07 0.25 -0.04 1.87 2.17 1wvkA7 LYS 71 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 1wvkA7 LYS 71 HG2 -0.22 0.02 -0.25 -0.04 1.46 0.97 1wvkA7 LYS 71 HG3 -0.15 -0.08 -0.01 -0.04 1.46 1.19 1wvkA7 LYS 71 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.55 1wvkA7 LYS 71 HD3 -0.05 0.44 -0.05 -0.04 1.68 1.98 1wvkA7 LYS 71 HE2 -0.11 -0.02 -0.09 -0.04 2.99 2.73 1wvkA7 LYS 71 HE3 -0.08 -0.06 -0.03 -0.04 2.99 2.78 1wvkA7 HIS 72 H 0.32 0.01 0.17 -0.55 8.41 8.37 1wvkA7 HIS 72 HA -0.00 -0.14 0.32 -0.75 4.63 4.06 1wvkA7 HIS 72 HB2 -0.00 0.24 0.03 -0.04 3.26 3.49 1wvkA7 HIS 72 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 1wvkA7 HIS 72 HD2 0.09 0.06 0.14 -0.04 6.97 7.21 1wvkA7 HIS 72 HE1 0.09 0.15 -0.41 -0.04 7.75 7.53 1wvkA7 PRO 73 HA 0.01 0.18 0.28 -0.51 4.44 4.39 1wvkA7 PRO 73 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1wvkA7 PRO 73 HB3 -0.00 0.07 0.06 -0.04 2.02 2.10 1wvkA7 PRO 73 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.94 1wvkA7 PRO 73 HG3 0.01 0.12 -0.10 -0.04 2.03 2.02 1wvkA7 PRO 73 HD2 -0.01 0.04 0.02 -0.04 3.68 3.69 1wvkA7 PRO 73 HD3 0.04 -0.04 -0.42 -0.04 3.65 3.19 1wvkA7 LYS 74 H -0.02 0.06 -0.60 -0.55 8.42 7.31 1wvkA7 LYS 74 HA -0.03 0.12 0.58 -0.75 4.32 4.23 1wvkA7 LYS 74 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.67 1wvkA7 LYS 74 HB3 -0.02 0.16 -0.13 -0.04 1.79 1.76 1wvkA7 LYS 74 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.19 1wvkA7 LYS 74 HG3 -0.04 -0.06 0.06 -0.04 1.46 1.37 1wvkA7 LYS 74 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 1wvkA7 LYS 74 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1wvkA7 LYS 74 HE2 -0.04 -0.08 -0.08 -0.04 2.99 2.76 1wvkA7 LYS 74 HE3 -0.03 0.04 -0.12 -0.04 2.99 2.84 1wvkA7 ALA 75 H -0.05 0.25 0.05 -0.55 8.40 8.10 1wvkA7 ALA 75 HA -0.10 0.13 0.96 -0.75 4.34 4.57 1wvkA7 ALA 75 HB3 -0.11 0.04 -0.15 -0.04 1.41 1.16 1wvkA7 ASP 76 H -0.11 0.12 0.00 -0.55 8.40 7.86 1wvkA7 ASP 76 HA -0.06 0.27 0.59 -0.75 4.63 4.67 1wvkA7 ASP 76 HB2 -0.07 -0.21 0.24 -0.04 2.71 2.64 1wvkA7 ASP 76 HB3 -0.05 0.09 0.07 -0.04 2.70 2.76 1wvkA7 VAL 77 H -0.08 0.23 0.15 -0.55 8.24 7.99 1wvkA7 VAL 77 HA -0.08 0.21 0.67 -0.75 4.13 4.18 1wvkA7 VAL 77 HB -0.04 0.05 0.13 -0.04 2.12 2.22 1wvkA7 VAL 77 HG13 -0.03 0.02 0.03 -0.04 0.97 0.94 1wvkA7 VAL 77 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 1wvkA7 VAL 78 H -0.20 -0.01 -0.28 -0.55 8.24 7.20 1wvkA7 VAL 78 HA -1.07 0.23 0.66 -0.75 4.13 3.20 1wvkA7 VAL 78 HB -0.51 0.11 -0.01 -0.04 2.12 1.67 1wvkA7 VAL 78 HG13 -0.05 0.04 -0.07 -0.04 0.97 0.85 1wvkA7 VAL 78 HG23 -0.17 -0.03 -0.09 -0.04 0.95 0.62 1wvkA7 ALA 79 H -0.24 0.31 -0.91 -0.55 8.40 7.02 1wvkA7 ALA 79 HA -0.16 0.03 0.21 -0.75 4.34 3.68 1wvkA7 ALA 79 HB3 -0.09 0.09 -0.05 -0.04 1.41 1.31 1wvkA7 CYS 80 H -0.34 0.12 -0.71 -0.55 8.50 7.02 1wvkA7 CYS 80 HA 0.02 0.06 0.56 -0.75 4.58 4.47 1wvkA7 CYS 80 HB2 -0.11 0.07 -0.05 -0.04 2.97 2.84 1wvkA7 CYS 80 HB3 0.26 -0.08 0.05 -0.04 2.97 3.16 1wvkA7 PHE 81 H -0.54 0.49 -0.53 -0.55 8.34 7.21 1wvkA7 PHE 81 HA 0.02 0.12 0.52 -0.75 4.62 4.53 1wvkA7 PHE 81 HB2 -0.14 -0.04 0.06 -0.04 3.15 2.99 1wvkA7 PHE 81 HB3 -0.20 0.08 -0.08 -0.04 3.06 2.83 1wvkA7 PHE 81 HD2 -0.26 -0.04 -0.16 -0.04 7.28 6.77 1wvkA7 PHE 81 HE2 -0.14 0.05 -0.05 -0.04 7.38 7.21 1wvkA7 PHE 81 HZ -0.13 0.03 -0.04 -0.04 7.32 7.15 1wvkA7 PRO 82 HA -0.06 0.01 0.28 -0.51 4.44 4.16 1wvkA7 PRO 82 HB2 -0.21 0.06 -0.03 -0.04 2.28 2.07 1wvkA7 PRO 82 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1wvkA7 PRO 82 HG2 -0.07 0.08 0.04 -0.04 2.03 2.04 1wvkA7 PRO 82 HG3 -0.08 0.06 0.07 -0.04 2.03 2.05 1wvkA7 PRO 82 HD2 0.04 0.10 0.04 -0.04 3.68 3.83 1wvkA7 PRO 82 HD3 -0.02 0.20 -0.28 -0.04 3.65 3.51 1wvkA7 HIS 83 H 0.14 0.10 -0.51 -0.55 8.41 7.60 1wvkA7 HIS 83 HA 0.10 0.16 0.34 -0.75 4.63 4.47 1wvkA7 HIS 83 HB2 0.07 -0.00 -0.04 -0.04 3.26 3.24 1wvkA7 HIS 83 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 1wvkA7 HIS 83 HD2 0.06 0.01 -0.03 -0.04 6.97 6.96 1wvkA7 HIS 83 HE1 0.00 0.03 -0.05 -0.04 7.75 7.68 1wvkA7 LEU 84 H 0.25 0.40 -0.51 -0.55 8.37 7.96 1wvkA7 LEU 84 HA 0.26 0.18 0.75 -0.75 4.35 4.78 1wvkA7 LEU 84 HB2 0.39 0.05 0.01 -0.04 1.64 2.05 1wvkA7 LEU 84 HB3 0.09 -0.00 0.09 -0.04 1.64 1.77 1wvkA7 LEU 84 HG 0.21 -0.06 -0.21 -0.04 1.64 1.54 1wvkA7 LEU 84 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 1wvkA7 LEU 84 HD23 0.06 0.05 -0.30 -0.04 0.89 0.66 1wvkA7 LYS 85 H 0.09 0.33 -0.18 -0.55 8.42 8.11 1wvkA7 LYS 85 HA -0.12 -0.04 0.32 -0.75 4.32 3.72 1wvkA7 LYS 85 HB2 -0.14 0.16 0.12 -0.04 1.87 1.97 1wvkA7 LYS 85 HB3 -0.55 -0.24 0.14 -0.04 1.79 1.11 1wvkA7 LYS 85 HG2 -0.13 -0.26 0.09 -0.04 1.46 1.12 1wvkA7 LYS 85 HG3 -0.12 0.25 -0.09 -0.04 1.46 1.45 1wvkA7 LYS 85 HD2 -0.14 -0.03 -0.17 -0.04 1.69 1.31 1wvkA7 LYS 85 HD3 -0.12 0.03 -0.24 -0.04 1.68 1.30 1wvkA7 LYS 85 HE2 -0.08 -0.29 0.07 -0.04 2.99 2.64 1wvkA7 LYS 85 HE3 -0.07 0.25 0.08 -0.04 2.99 3.20 1wvkA7 LYS 86 H -1.01 0.06 -0.02 -0.55 8.42 6.90 1wvkA7 LYS 86 HA -0.08 0.21 0.63 -0.75 4.32 4.32 1wvkA7 LYS 86 HB2 -0.07 -0.06 0.13 -0.04 1.87 1.82 1wvkA7 LYS 86 HB3 0.06 0.05 0.08 -0.04 1.79 1.93 1wvkA7 LYS 86 HG2 -0.13 -0.05 -0.05 -0.04 1.46 1.19 1wvkA7 LYS 86 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1wvkA7 LYS 86 HD2 -0.05 0.08 -0.02 -0.04 1.69 1.66 1wvkA7 LYS 86 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1wvkA7 LYS 86 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1wvkA7 LYS 86 HE3 0.02 0.01 0.04 -0.04 2.99 3.02