============================================================================= 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 38.370 -0.247 -2.918 -99.200 -91.000 HIS 3 0.900 42.092 -3.076 2.933 -99.200 -91.000 HIS 4 0.900 33.765 -3.885 2.267 -99.200 -91.000 HIS 5 0.900 37.327 2.206 6.949 -99.200 -91.000 HIS 6 0.900 27.613 -0.496 5.826 -99.200 -91.000 HIS 7 0.900 28.204 7.443 3.379 -99.200 -91.000 PHE 55 1.000 -9.534 -2.521 -3.952 -99.200 -91.000 HIS 67 0.900 -25.559 4.380 -0.572 -99.200 -91.000 HIS 72 0.900 -26.139 -5.266 4.104 -99.200 -91.000 PHE 81 1.000 -13.883 -2.390 2.559 -99.200 -91.000 HIS 83 0.900 -18.167 -3.061 4.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA13 GLY 1 HA2 0.01 0.01 0.14 -0.51 4.01 3.66 1wvkA13 GLY 1 HA3 -0.00 -0.11 0.21 -0.51 4.01 3.60 1wvkA13 HIS 2 H 0.14 0.09 0.08 -0.55 8.41 8.18 1wvkA13 HIS 2 HA 0.10 0.05 0.32 -0.75 4.63 4.35 1wvkA13 HIS 2 HB2 0.06 -0.05 0.12 -0.04 3.26 3.35 1wvkA13 HIS 2 HB3 0.09 -0.01 0.09 -0.04 3.20 3.32 1wvkA13 HIS 2 HD2 0.05 -0.03 0.05 -0.04 6.97 7.00 1wvkA13 HIS 2 HE1 0.07 -0.06 0.01 -0.04 7.75 7.72 1wvkA13 HIS 3 H 0.01 -0.04 -0.40 -0.55 8.41 7.43 1wvkA13 HIS 3 HA -0.15 -0.00 0.29 -0.75 4.63 4.00 1wvkA13 HIS 3 HB2 -0.10 0.21 0.40 -0.04 3.26 3.73 1wvkA13 HIS 3 HB3 -0.07 -0.07 0.06 -0.04 3.20 3.08 1wvkA13 HIS 3 HD2 -0.08 0.12 -0.30 -0.04 6.97 6.66 1wvkA13 HIS 3 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 1wvkA13 HIS 4 H -0.17 0.30 0.13 -0.55 8.41 8.13 1wvkA13 HIS 4 HA 0.22 0.08 0.41 -0.75 4.63 4.59 1wvkA13 HIS 4 HB2 0.14 -0.13 0.07 -0.04 3.26 3.31 1wvkA13 HIS 4 HB3 0.16 0.15 -0.00 -0.04 3.20 3.47 1wvkA13 HIS 4 HD2 0.07 0.04 -0.25 -0.04 6.97 6.78 1wvkA13 HIS 4 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1wvkA13 HIS 5 H 0.37 0.09 0.13 -0.55 8.41 8.45 1wvkA13 HIS 5 HA 0.14 0.24 0.95 -0.75 4.63 5.20 1wvkA13 HIS 5 HB2 0.11 -0.04 0.01 -0.04 3.26 3.30 1wvkA13 HIS 5 HB3 0.10 0.08 0.05 -0.04 3.20 3.39 1wvkA13 HIS 5 HD2 0.08 -0.06 -0.18 -0.04 6.97 6.77 1wvkA13 HIS 5 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1wvkA13 HIS 6 H 0.28 -0.14 0.02 -0.55 8.41 8.03 1wvkA13 HIS 6 HA 0.09 -0.08 0.39 -0.75 4.63 4.28 1wvkA13 HIS 6 HB2 0.08 -0.03 -0.15 -0.04 3.26 3.13 1wvkA13 HIS 6 HB3 0.09 0.32 0.20 -0.04 3.20 3.77 1wvkA13 HIS 6 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.92 1wvkA13 HIS 6 HE1 0.01 0.11 -0.01 -0.04 7.75 7.81 1wvkA13 HIS 7 H -0.06 0.08 0.11 -0.55 8.41 8.00 1wvkA13 HIS 7 HA -0.03 0.08 0.29 -0.75 4.63 4.22 1wvkA13 HIS 7 HB2 -0.06 -0.07 0.09 -0.04 3.26 3.18 1wvkA13 HIS 7 HB3 -0.13 -0.00 -0.02 -0.04 3.20 3.01 1wvkA13 HIS 7 HD2 -0.02 -0.05 0.03 -0.04 6.97 6.89 1wvkA13 HIS 7 HE1 -0.02 -0.15 0.13 -0.04 7.75 7.67 1wvkA13 LEU 8 H -0.45 0.01 -0.13 -0.55 8.37 7.25 1wvkA13 LEU 8 HA -0.15 0.15 0.31 -0.75 4.35 3.90 1wvkA13 LEU 8 HB2 0.18 0.03 -0.16 -0.04 1.64 1.64 1wvkA13 LEU 8 HB3 -0.03 0.12 0.10 -0.04 1.64 1.79 1wvkA13 LEU 8 HG 0.00 -0.05 -0.14 -0.04 1.64 1.41 1wvkA13 LEU 8 HD13 0.15 0.05 0.03 -0.04 0.93 1.12 1wvkA13 LEU 8 HD23 0.05 -0.01 0.00 -0.04 0.89 0.90 1wvkA13 GLU 9 H -0.19 0.49 0.38 -0.55 8.60 8.73 1wvkA13 GLU 9 HA -0.07 0.03 0.66 -0.75 4.29 4.17 1wvkA13 GLU 9 HB2 -0.06 0.01 0.08 -0.04 2.09 2.07 1wvkA13 GLU 9 HB3 -0.14 0.07 0.14 -0.04 1.99 2.02 1wvkA13 GLU 9 HG2 -0.05 0.01 -0.00 -0.04 2.34 2.26 1wvkA13 GLU 9 HG3 -0.07 -0.00 -0.16 -0.04 2.34 2.07 1wvkA13 GLY 10 H -0.03 0.08 0.10 -0.55 8.43 8.03 1wvkA13 GLY 10 HA2 0.03 -0.01 0.34 -0.51 4.01 3.87 1wvkA13 GLY 10 HA3 0.09 0.27 0.94 -0.51 4.01 4.81 1wvkA13 GLY 11 H 0.02 0.12 0.06 -0.55 8.43 8.09 1wvkA13 GLY 11 HA2 0.04 0.20 0.71 -0.51 4.01 4.45 1wvkA13 GLY 11 HA3 0.02 0.04 0.39 -0.51 4.01 3.94 1wvkA13 GLY 12 H 0.04 0.35 -0.39 -0.55 8.43 7.88 1wvkA13 GLY 12 HA2 0.01 0.12 0.55 -0.51 4.01 4.18 1wvkA13 GLY 12 HA3 0.01 0.05 0.28 -0.51 4.01 3.83 1wvkA13 ASN 13 H -0.00 -0.04 -0.41 -0.55 8.53 7.54 1wvkA13 ASN 13 HA -0.02 0.03 0.17 -0.75 4.76 4.19 1wvkA13 ASN 13 HB2 -0.01 -0.07 0.01 -0.04 2.88 2.77 1wvkA13 ASN 13 HB3 -0.01 0.08 -0.18 -0.04 2.79 2.64 1wvkA13 ASN 13 HD21 -0.01 0.02 -0.25 -0.04 7.03 6.75 1wvkA13 ASN 13 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1wvkA13 ALA 14 H -0.02 0.07 -0.09 -0.55 8.40 7.81 1wvkA13 ALA 14 HA -0.03 0.25 0.59 -0.75 4.34 4.39 1wvkA13 ALA 14 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.34 1wvkA13 GLN 15 H -0.02 0.25 -0.02 -0.55 8.47 8.13 1wvkA13 GLN 15 HA -0.01 0.11 0.39 -0.75 4.36 4.09 1wvkA13 GLN 15 HB2 -0.02 0.08 -0.10 -0.04 2.15 2.08 1wvkA13 GLN 15 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1wvkA13 GLN 15 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1wvkA13 GLN 15 HG3 -0.01 -0.03 -0.11 -0.04 2.39 2.20 1wvkA13 GLN 15 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1wvkA13 GLN 15 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 1wvkA13 LYS 16 H -0.02 0.39 0.39 -0.55 8.42 8.63 1wvkA13 LYS 16 HA -0.01 0.15 0.53 -0.75 4.32 4.23 1wvkA13 LYS 16 HB2 -0.01 -0.01 0.24 -0.04 1.87 2.05 1wvkA13 LYS 16 HB3 -0.01 0.03 0.14 -0.04 1.79 1.90 1wvkA13 LYS 16 HG2 -0.02 0.07 0.15 -0.04 1.46 1.62 1wvkA13 LYS 16 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1wvkA13 LYS 16 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.69 1wvkA13 LYS 16 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 1wvkA13 LYS 16 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1wvkA13 LYS 16 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1wvkA13 SER 17 H -0.02 0.13 -1.23 -0.55 8.46 6.79 1wvkA13 SER 17 HA -0.02 0.14 0.43 -0.75 4.49 4.28 1wvkA13 SER 17 HB2 -0.02 0.02 0.01 -0.04 3.95 3.91 1wvkA13 SER 17 HB3 -0.03 0.15 -0.07 -0.04 3.93 3.94 1wvkA13 ALA 18 H -0.01 0.31 -1.07 -0.55 8.40 7.07 1wvkA13 ALA 18 HA -0.01 0.10 0.31 -0.75 4.34 3.99 1wvkA13 ALA 18 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1wvkA13 MET 19 H -0.01 0.18 -0.14 -0.55 8.47 7.95 1wvkA13 MET 19 HA -0.01 0.22 0.73 -0.75 4.52 4.71 1wvkA13 MET 19 HB2 -0.01 0.02 0.04 -0.04 2.15 2.15 1wvkA13 MET 19 HB3 -0.01 0.04 0.09 -0.04 2.03 2.11 1wvkA13 MET 19 HG2 -0.01 0.05 -0.04 -0.04 2.63 2.59 1wvkA13 MET 19 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.42 1wvkA13 MET 19 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1wvkA13 ALA 20 H -0.02 0.05 -0.44 -0.55 8.40 7.45 1wvkA13 ALA 20 HA -0.02 0.19 0.59 -0.75 4.34 4.34 1wvkA13 ALA 20 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 1wvkA13 ARG 21 H -0.01 0.29 -0.39 -0.55 8.46 7.80 1wvkA13 ARG 21 HA -0.00 0.08 0.52 -0.75 4.34 4.18 1wvkA13 ARG 21 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 1wvkA13 ARG 21 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.73 1wvkA13 ARG 21 HG2 -0.01 0.22 0.01 -0.04 1.67 1.86 1wvkA13 ARG 21 HG3 -0.00 0.00 -0.32 -0.04 1.67 1.31 1wvkA13 ARG 21 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1wvkA13 ARG 21 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1wvkA13 ALA 22 H -0.00 0.12 -0.64 -0.55 8.40 7.33 1wvkA13 ALA 22 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1wvkA13 ALA 22 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1wvkA13 LYS 23 H 0.02 0.18 -0.50 -0.55 8.42 7.57 1wvkA13 LYS 23 HA 0.05 0.11 0.64 -0.75 4.32 4.36 1wvkA13 LYS 23 HB2 0.05 -0.03 0.02 -0.04 1.87 1.86 1wvkA13 LYS 23 HB3 0.08 0.04 -0.07 -0.04 1.79 1.80 1wvkA13 LYS 23 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1wvkA13 LYS 23 HG3 0.01 -0.02 -0.44 -0.04 1.46 0.97 1wvkA13 LYS 23 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1wvkA13 LYS 23 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1wvkA13 LYS 23 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1wvkA13 LYS 23 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1wvkA13 ASN 24 H 0.05 0.14 -0.22 -0.55 8.53 7.95 1wvkA13 ASN 24 HA 0.03 0.16 0.69 -0.75 4.76 4.88 1wvkA13 ASN 24 HB2 -0.02 0.12 -0.08 -0.04 2.88 2.86 1wvkA13 ASN 24 HB3 0.00 -0.09 0.09 -0.04 2.79 2.75 1wvkA13 ASN 24 HD21 0.00 -0.12 -0.11 -0.04 7.03 6.76 1wvkA13 ASN 24 HD22 0.01 0.04 -0.53 -0.04 7.74 7.21 1wvkA13 LEU 25 H 0.02 0.09 0.08 -0.55 8.37 8.00 1wvkA13 LEU 25 HA 0.02 0.25 0.77 -0.75 4.35 4.64 1wvkA13 LEU 25 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1wvkA13 LEU 25 HB3 0.01 -0.05 0.26 -0.04 1.64 1.82 1wvkA13 LEU 25 HG 0.01 0.01 -0.09 -0.04 1.64 1.53 1wvkA13 LEU 25 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1wvkA13 LEU 25 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 1wvkA13 GLU 26 H 0.01 0.23 0.22 -0.55 8.60 8.52 1wvkA13 GLU 26 HA 0.02 0.20 0.71 -0.75 4.29 4.45 1wvkA13 GLU 26 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 1wvkA13 GLU 26 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.87 1wvkA13 GLU 26 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 1wvkA13 GLU 26 HG3 0.01 -0.05 -0.43 -0.04 2.34 1.83 1wvkA13 LYS 27 H 0.01 0.08 0.13 -0.55 8.42 8.09 1wvkA13 LYS 27 HA 0.01 0.27 1.04 -0.75 4.32 4.89 1wvkA13 LYS 27 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1wvkA13 LYS 27 HB3 0.01 0.14 -0.01 -0.04 1.79 1.88 1wvkA13 LYS 27 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1wvkA13 LYS 27 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1wvkA13 LYS 27 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1wvkA13 LYS 27 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1wvkA13 LYS 27 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1wvkA13 LYS 27 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1wvkA13 ALA 28 H 0.00 0.09 0.12 -0.55 8.40 8.07 1wvkA13 ALA 28 HA -0.00 0.18 1.05 -0.75 4.34 4.81 1wvkA13 ALA 28 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1wvkA13 LYS 29 H -0.00 0.15 0.13 -0.55 8.42 8.14 1wvkA13 LYS 29 HA 0.00 0.24 0.89 -0.75 4.32 4.70 1wvkA13 LYS 29 HB2 0.00 -0.03 -0.14 -0.04 1.87 1.65 1wvkA13 LYS 29 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 1wvkA13 LYS 29 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.40 1wvkA13 LYS 29 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 1wvkA13 LYS 29 HD2 0.00 0.03 0.15 -0.04 1.69 1.83 1wvkA13 LYS 29 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1wvkA13 LYS 29 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1wvkA13 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1wvkA13 ALA 30 H -0.00 0.11 0.21 -0.55 8.40 8.17 1wvkA13 ALA 30 HA -0.00 0.19 0.63 -0.75 4.34 4.40 1wvkA13 ALA 30 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.29 1wvkA13 ALA 31 H -0.01 0.22 0.07 -0.55 8.40 8.14 1wvkA13 ALA 31 HA -0.01 0.09 0.77 -0.75 4.34 4.44 1wvkA13 ALA 31 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1wvkA13 GLY 32 H -0.01 0.25 0.16 -0.55 8.43 8.29 1wvkA13 GLY 32 HA2 -0.01 0.13 0.43 -0.51 4.01 4.04 1wvkA13 GLY 32 HA3 -0.01 0.00 0.26 -0.51 4.01 3.75 1wvkA13 LYS 33 H -0.02 0.07 -0.01 -0.55 8.42 7.90 1wvkA13 LYS 33 HA -0.02 0.03 0.26 -0.75 4.32 3.83 1wvkA13 LYS 33 HB2 -0.04 0.22 -0.09 -0.04 1.87 1.92 1wvkA13 LYS 33 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.87 1wvkA13 LYS 33 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1wvkA13 LYS 33 HG3 -0.02 -0.04 -0.47 -0.04 1.46 0.89 1wvkA13 LYS 33 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.57 1wvkA13 LYS 33 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.56 1wvkA13 LYS 33 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1wvkA13 LYS 33 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1wvkA13 GLY 34 H -0.02 -0.07 -0.64 -0.55 8.43 7.16 1wvkA13 GLY 34 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1wvkA13 GLY 34 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 1wvkA13 SER 35 H -0.01 0.17 0.03 -0.55 8.46 8.11 1wvkA13 SER 35 HA -0.01 0.05 0.54 -0.75 4.49 4.32 1wvkA13 SER 35 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.91 1wvkA13 SER 35 HB3 -0.01 0.04 0.19 -0.04 3.93 4.11 1wvkA13 GLN 36 H -0.01 0.13 0.25 -0.55 8.47 8.30 1wvkA13 GLN 36 HA -0.01 0.17 0.54 -0.75 4.36 4.31 1wvkA13 GLN 36 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 1wvkA13 GLN 36 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.99 1wvkA13 GLN 36 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 1wvkA13 GLN 36 HG3 -0.01 -0.08 -0.49 -0.04 2.39 1.77 1wvkA13 GLN 36 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1wvkA13 GLN 36 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1wvkA13 LEU 37 H -0.01 0.03 0.22 -0.55 8.37 8.07 1wvkA13 LEU 37 HA -0.01 0.26 0.93 -0.75 4.35 4.78 1wvkA13 LEU 37 HB2 -0.01 -0.11 0.15 -0.04 1.64 1.63 1wvkA13 LEU 37 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.61 1wvkA13 LEU 37 HG -0.00 0.07 -0.02 -0.04 1.64 1.64 1wvkA13 LEU 37 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.75 1wvkA13 LEU 37 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1wvkA13 GLU 38 H -0.01 0.05 0.18 -0.55 8.60 8.27 1wvkA13 GLU 38 HA -0.01 0.04 0.40 -0.75 4.29 3.97 1wvkA13 GLU 38 HB2 -0.01 -0.14 -0.13 -0.04 2.09 1.77 1wvkA13 GLU 38 HB3 -0.01 0.24 0.12 -0.04 1.99 2.30 1wvkA13 GLU 38 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 1wvkA13 GLU 38 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 1wvkA13 ALA 39 H -0.01 0.19 0.10 -0.55 8.40 8.13 1wvkA13 ALA 39 HA -0.01 0.19 0.92 -0.75 4.34 4.69 1wvkA13 ALA 39 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1wvkA13 ASN 40 H -0.01 0.19 0.12 -0.55 8.53 8.28 1wvkA13 ASN 40 HA -0.01 0.03 0.48 -0.75 4.76 4.51 1wvkA13 ASN 40 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 1wvkA13 ASN 40 HB3 -0.01 0.05 0.06 -0.04 2.79 2.86 1wvkA13 ASN 40 HD21 -0.00 -0.04 -0.28 -0.04 7.03 6.66 1wvkA13 ASN 40 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.69 1wvkA13 LYS 41 H -0.01 0.08 0.21 -0.55 8.42 8.15 1wvkA13 LYS 41 HA -0.01 0.28 0.85 -0.75 4.32 4.70 1wvkA13 LYS 41 HB2 -0.01 -0.03 -0.06 -0.04 1.87 1.73 1wvkA13 LYS 41 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 1wvkA13 LYS 41 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.31 1wvkA13 LYS 41 HG3 -0.01 0.10 -0.18 -0.04 1.46 1.33 1wvkA13 LYS 41 HD2 -0.02 0.10 -0.12 -0.04 1.69 1.61 1wvkA13 LYS 41 HD3 -0.01 -0.09 -0.16 -0.04 1.68 1.38 1wvkA13 LYS 41 HE2 -0.03 0.02 -0.37 -0.04 2.99 2.58 1wvkA13 LYS 41 HE3 -0.01 -0.07 -0.17 -0.04 2.99 2.69 1wvkA13 LYS 42 H -0.01 -0.05 0.11 -0.55 8.42 7.92 1wvkA13 LYS 42 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1wvkA13 LYS 42 HB2 -0.00 0.16 0.06 -0.04 1.87 2.05 1wvkA13 LYS 42 HB3 -0.00 0.05 0.04 -0.04 1.79 1.83 1wvkA13 LYS 42 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1wvkA13 LYS 42 HG3 -0.00 -0.05 -0.33 -0.04 1.46 1.03 1wvkA13 LYS 42 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1wvkA13 LYS 42 HD3 -0.00 0.04 -0.08 -0.04 1.68 1.59 1wvkA13 LYS 42 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1wvkA13 LYS 42 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1wvkA13 ALA 43 H -0.01 0.79 0.22 -0.55 8.40 8.85 1wvkA13 ALA 43 HA -0.00 0.17 0.51 -0.75 4.34 4.26 1wvkA13 ALA 43 HB3 -0.01 0.02 0.16 -0.04 1.41 1.55 1wvkA13 MET 44 H -0.01 -0.01 -0.92 -0.55 8.47 6.98 1wvkA13 MET 44 HA -0.01 -0.05 0.19 -0.75 4.52 3.89 1wvkA13 MET 44 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.10 1wvkA13 MET 44 HB3 -0.01 -0.02 -0.09 -0.04 2.03 1.87 1wvkA13 MET 44 HG2 -0.01 0.07 -0.39 -0.04 2.63 2.26 1wvkA13 MET 44 HG3 -0.01 0.07 -0.21 -0.04 2.56 2.37 1wvkA13 MET 44 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.98 1wvkA13 SER 45 H -0.01 0.50 -0.79 -0.55 8.46 7.62 1wvkA13 SER 45 HA -0.02 -0.00 0.33 -0.75 4.49 4.04 1wvkA13 SER 45 HB2 -0.01 0.41 0.23 -0.04 3.95 4.54 1wvkA13 SER 45 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 1wvkA13 ILE 46 H -0.02 0.55 0.42 -0.55 8.25 8.65 1wvkA13 ILE 46 HA -0.16 0.16 0.87 -0.75 4.18 4.29 1wvkA13 ILE 46 HB -0.01 -0.07 -0.10 -0.04 1.89 1.67 1wvkA13 ILE 46 HG12 -0.28 0.07 -0.19 -0.04 1.49 1.05 1wvkA13 ILE 46 HG13 -0.10 -0.12 -0.49 -0.04 1.21 0.45 1wvkA13 ILE 46 HG23 -0.67 0.02 -0.12 -0.04 0.93 0.11 1wvkA13 ILE 46 HD13 -0.20 -0.00 -0.09 -0.04 0.88 0.55 1wvkA13 GLN 47 H -0.09 0.15 0.15 -0.55 8.47 8.13 1wvkA13 GLN 47 HA 0.02 0.54 1.01 -0.75 4.36 5.17 1wvkA13 GLN 47 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 1wvkA13 GLN 47 HB3 0.07 -0.06 0.04 -0.04 2.02 2.04 1wvkA13 GLN 47 HG2 0.08 0.07 -0.36 -0.04 2.40 2.15 1wvkA13 GLN 47 HG3 0.03 -0.02 -0.09 -0.04 2.39 2.27 1wvkA13 GLN 47 HE21 0.05 0.31 0.10 -0.04 6.97 7.39 1wvkA13 GLN 47 HE22 0.04 -0.06 0.07 -0.04 7.69 7.70 1wvkA13 CYS 48 H 0.05 0.42 -0.15 -0.55 8.50 8.27 1wvkA13 CYS 48 HA 0.42 0.29 0.63 -0.75 4.58 5.16 1wvkA13 CYS 48 HB2 0.04 0.06 -0.11 -0.04 2.97 2.92 1wvkA13 CYS 48 HB3 0.04 -0.22 0.09 -0.04 2.97 2.84 1wvkA13 LYS 49 H 0.24 0.88 0.36 -0.55 8.42 9.35 1wvkA13 LYS 49 HA 0.11 0.07 0.29 -0.75 4.32 4.04 1wvkA13 LYS 49 HB2 0.12 0.17 0.03 -0.04 1.87 2.15 1wvkA13 LYS 49 HB3 0.07 0.02 0.10 -0.04 1.79 1.94 1wvkA13 LYS 49 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 1wvkA13 LYS 49 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1wvkA13 LYS 49 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 1wvkA13 LYS 49 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1wvkA13 LYS 49 HE2 0.03 0.01 -0.44 -0.04 2.99 2.55 1wvkA13 LYS 49 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1wvkA13 VAL 50 H 0.11 -0.01 -0.34 -0.55 8.24 7.44 1wvkA13 VAL 50 HA 0.04 0.09 0.21 -0.75 4.13 3.72 1wvkA13 VAL 50 HB 0.04 0.04 0.06 -0.04 2.12 2.21 1wvkA13 VAL 50 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 1wvkA13 VAL 50 HG23 0.04 -0.03 -0.16 -0.04 0.95 0.77 1wvkA13 CYS 51 H 0.06 0.30 -0.66 -0.55 8.50 7.65 1wvkA13 CYS 51 HA 0.03 0.12 0.42 -0.75 4.58 4.40 1wvkA13 CYS 51 HB2 0.02 0.22 0.03 -0.04 2.97 3.20 1wvkA13 CYS 51 HB3 0.01 -0.23 0.01 -0.04 2.97 2.72 1wvkA13 MET 52 H 0.01 0.03 0.10 -0.55 8.47 8.06 1wvkA13 MET 52 HA 0.03 0.18 0.61 -0.75 4.52 4.59 1wvkA13 MET 52 HB2 0.02 0.16 -0.27 -0.04 2.15 2.01 1wvkA13 MET 52 HB3 0.00 -0.06 0.00 -0.04 2.03 1.93 1wvkA13 MET 52 HG2 0.00 -0.02 0.18 -0.04 2.63 2.75 1wvkA13 MET 52 HG3 0.02 0.04 0.11 -0.04 2.56 2.69 1wvkA13 MET 52 HE3 -0.00 -0.02 -0.00 -0.04 2.10 2.04 1wvkA13 GLN 53 H 0.00 0.11 0.18 -0.55 8.47 8.21 1wvkA13 GLN 53 HA -0.07 0.21 0.62 -0.75 4.36 4.37 1wvkA13 GLN 53 HB2 -0.16 -0.04 0.11 -0.04 2.15 2.02 1wvkA13 GLN 53 HB3 -0.17 0.04 0.23 -0.04 2.02 2.08 1wvkA13 GLN 53 HG2 -0.02 -0.18 0.09 -0.04 2.40 2.25 1wvkA13 GLN 53 HG3 -0.05 0.06 0.03 -0.04 2.39 2.39 1wvkA13 GLN 53 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.92 1wvkA13 GLN 53 HE22 -0.06 0.02 0.03 -0.04 7.69 7.65 1wvkA13 THR 54 H -0.28 0.22 0.25 -0.55 8.28 7.92 1wvkA13 THR 54 HA -0.11 0.35 1.24 -0.75 4.39 5.11 1wvkA13 THR 54 HB -0.07 0.02 -0.19 -0.04 4.32 4.05 1wvkA13 THR 54 HG23 -0.10 -0.04 -0.05 -0.04 1.22 0.99 1wvkA13 PHE 55 H 0.02 0.70 0.31 -0.55 8.34 8.82 1wvkA13 PHE 55 HA -0.03 0.15 0.74 -0.75 4.62 4.72 1wvkA13 PHE 55 HB2 -0.11 -0.02 -0.10 -0.04 3.15 2.88 1wvkA13 PHE 55 HB3 -0.05 0.00 0.08 -0.04 3.06 3.05 1wvkA13 PHE 55 HD2 -0.04 0.01 -0.25 -0.04 7.28 6.97 1wvkA13 PHE 55 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 1wvkA13 PHE 55 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.21 1wvkA13 ILE 56 H 0.14 0.13 0.14 -0.55 8.25 8.11 1wvkA13 ILE 56 HA 0.02 0.16 0.62 -0.75 4.18 4.22 1wvkA13 ILE 56 HB 0.03 0.02 0.06 -0.04 1.89 1.95 1wvkA13 ILE 56 HG12 0.00 0.02 -0.02 -0.04 1.49 1.46 1wvkA13 ILE 56 HG13 0.01 0.04 -0.05 -0.04 1.21 1.17 1wvkA13 ILE 56 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 1wvkA13 ILE 56 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.72 1wvkA13 CYS 57 H -0.00 0.18 0.08 -0.55 8.50 8.21 1wvkA13 CYS 57 HA -0.02 0.11 0.72 -0.75 4.58 4.63 1wvkA13 CYS 57 HB2 -0.01 0.15 0.14 -0.04 2.97 3.20 1wvkA13 CYS 57 HB3 -0.02 -0.01 0.11 -0.04 2.97 3.01 1wvkA13 THR 58 H 0.00 0.59 0.06 -0.55 8.28 8.38 1wvkA13 THR 58 HA 0.00 0.08 0.48 -0.75 4.39 4.20 1wvkA13 THR 58 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1wvkA13 THR 58 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 1wvkA13 THR 59 H -0.01 0.13 -0.18 -0.55 8.28 7.67 1wvkA13 THR 59 HA 0.00 0.27 0.74 -0.75 4.39 4.65 1wvkA13 THR 59 HB 0.01 -0.07 -0.07 -0.04 4.32 4.16 1wvkA13 THR 59 HG23 0.01 -0.02 0.00 -0.04 1.22 1.16 1wvkA13 SER 60 H 0.01 0.18 0.08 -0.55 8.46 8.19 1wvkA13 SER 60 HA 0.00 0.22 0.29 -0.75 4.49 4.24 1wvkA13 SER 60 HB2 0.01 -0.16 0.11 -0.04 3.95 3.87 1wvkA13 SER 60 HB3 0.00 0.09 0.20 -0.04 3.93 4.19 1wvkA13 GLU 61 H 0.01 0.21 -1.00 -0.55 8.60 7.27 1wvkA13 GLU 61 HA 0.06 0.06 0.30 -0.75 4.29 3.96 1wvkA13 GLU 61 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.11 1wvkA13 GLU 61 HB3 0.02 0.12 0.30 -0.04 1.99 2.39 1wvkA13 GLU 61 HG2 0.10 -0.06 -0.24 -0.04 2.34 2.10 1wvkA13 GLU 61 HG3 0.18 -0.00 -0.01 -0.04 2.34 2.47 1wvkA13 VAL 62 H 0.01 0.87 0.21 -0.55 8.24 8.78 1wvkA13 VAL 62 HA -0.01 0.09 0.40 -0.75 4.13 3.85 1wvkA13 VAL 62 HB 0.00 0.03 0.11 -0.04 2.12 2.22 1wvkA13 VAL 62 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1wvkA13 VAL 62 HG23 -0.01 0.04 0.13 -0.04 0.95 1.07 1wvkA13 LYS 63 H 0.02 0.10 -0.44 -0.55 8.42 7.54 1wvkA13 LYS 63 HA 0.03 0.15 0.44 -0.75 4.32 4.19 1wvkA13 LYS 63 HB2 0.01 -0.14 0.05 -0.04 1.87 1.75 1wvkA13 LYS 63 HB3 0.02 0.08 -0.01 -0.04 1.79 1.83 1wvkA13 LYS 63 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1wvkA13 LYS 63 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 1wvkA13 LYS 63 HD2 0.01 -0.13 -0.28 -0.04 1.69 1.25 1wvkA13 LYS 63 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1wvkA13 LYS 63 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1wvkA13 LYS 63 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1wvkA13 CYS 64 H 0.04 0.08 -0.59 -0.55 8.50 7.48 1wvkA13 CYS 64 HA 0.07 0.10 0.54 -0.75 4.58 4.53 1wvkA13 CYS 64 HB2 0.13 0.20 0.12 -0.04 2.97 3.37 1wvkA13 CYS 64 HB3 0.12 0.17 0.09 -0.04 2.97 3.30 1wvkA13 ARG 65 H 0.04 0.38 -0.10 -0.55 8.46 8.23 1wvkA13 ARG 65 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1wvkA13 ARG 65 HB2 -0.05 0.06 0.21 -0.04 1.90 2.08 1wvkA13 ARG 65 HB3 -0.14 0.00 0.04 -0.04 1.80 1.66 1wvkA13 ARG 65 HG2 -0.55 -0.01 -0.01 -0.04 1.67 1.06 1wvkA13 ARG 65 HG3 -0.04 0.17 -0.06 -0.04 1.67 1.70 1wvkA13 ARG 65 HD2 -0.17 0.00 -0.09 -0.04 3.22 2.92 1wvkA13 ARG 65 HD3 -0.06 -0.10 -0.18 -0.04 3.22 2.84 1wvkA13 GLU 66 H 0.03 0.59 -0.12 -0.55 8.60 8.55 1wvkA13 GLU 66 HA 0.02 0.05 0.38 -0.75 4.29 3.99 1wvkA13 GLU 66 HB2 0.07 0.08 0.12 -0.04 2.09 2.32 1wvkA13 GLU 66 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1wvkA13 GLU 66 HG2 0.02 0.37 0.18 -0.04 2.34 2.87 1wvkA13 GLU 66 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1wvkA13 HIS 67 H 0.14 0.32 -0.30 -0.55 8.41 8.03 1wvkA13 HIS 67 HA 0.03 0.10 0.35 -0.75 4.63 4.35 1wvkA13 HIS 67 HB2 0.02 -0.00 0.08 -0.04 3.26 3.32 1wvkA13 HIS 67 HB3 0.03 0.11 0.10 -0.04 3.20 3.39 1wvkA13 HIS 67 HD2 0.02 -0.06 -0.15 -0.04 6.97 6.74 1wvkA13 HIS 67 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 1wvkA13 ALA 68 H 0.10 0.23 -0.53 -0.55 8.40 7.65 1wvkA13 ALA 68 HA 0.09 -0.08 0.60 -0.75 4.34 4.19 1wvkA13 ALA 68 HB3 0.14 0.09 0.14 -0.04 1.41 1.74 1wvkA13 GLU 69 H 0.05 0.72 -0.01 -0.55 8.60 8.82 1wvkA13 GLU 69 HA 0.15 0.08 0.40 -0.75 4.29 4.17 1wvkA13 GLU 69 HB2 0.02 0.09 0.09 -0.04 2.09 2.25 1wvkA13 GLU 69 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1wvkA13 GLU 69 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.22 1wvkA13 GLU 69 HG3 -0.01 0.22 0.09 -0.04 2.34 2.60 1wvkA13 ALA 70 H -0.01 0.11 -0.75 -0.55 8.40 7.20 1wvkA13 ALA 70 HA -0.04 0.05 0.48 -0.75 4.34 4.08 1wvkA13 ALA 70 HB3 -0.21 0.06 0.06 -0.04 1.41 1.29 1wvkA13 LYS 71 H -0.00 0.35 -0.57 -0.55 8.42 7.64 1wvkA13 LYS 71 HA -0.15 0.15 0.72 -0.75 4.32 4.28 1wvkA13 LYS 71 HB2 -0.08 -0.16 0.16 -0.04 1.87 1.75 1wvkA13 LYS 71 HB3 -0.08 -0.02 0.05 -0.04 1.79 1.70 1wvkA13 LYS 71 HG2 -0.28 0.01 -0.46 -0.04 1.46 0.68 1wvkA13 LYS 71 HG3 -0.10 -0.12 -0.06 -0.04 1.46 1.14 1wvkA13 LYS 71 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.54 1wvkA13 LYS 71 HD3 -0.10 0.23 0.20 -0.04 1.68 1.97 1wvkA13 LYS 71 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.83 1wvkA13 LYS 71 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1wvkA13 HIS 72 H 0.01 -0.00 0.17 -0.55 8.41 8.04 1wvkA13 HIS 72 HA -0.04 -0.10 0.26 -0.75 4.63 4.00 1wvkA13 HIS 72 HB2 -0.07 -0.07 0.12 -0.04 3.26 3.20 1wvkA13 HIS 72 HB3 -0.03 0.06 0.04 -0.04 3.20 3.24 1wvkA13 HIS 72 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.76 1wvkA13 HIS 72 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.61 1wvkA13 PRO 73 HA -0.12 0.14 0.33 -0.51 4.44 4.28 1wvkA13 PRO 73 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.20 1wvkA13 PRO 73 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 1wvkA13 PRO 73 HG2 -0.05 0.03 0.00 -0.04 2.03 1.97 1wvkA13 PRO 73 HG3 -0.11 0.12 -0.09 -0.04 2.03 1.91 1wvkA13 PRO 73 HD2 -0.03 0.04 0.02 -0.04 3.68 3.67 1wvkA13 PRO 73 HD3 -0.08 -0.06 -0.26 -0.04 3.65 3.21 1wvkA13 LYS 74 H -0.03 0.21 -0.08 -0.55 8.42 7.97 1wvkA13 LYS 74 HA -0.02 0.17 0.67 -0.75 4.32 4.38 1wvkA13 LYS 74 HB2 -0.02 0.13 -0.21 -0.04 1.87 1.73 1wvkA13 LYS 74 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 1wvkA13 LYS 74 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1wvkA13 LYS 74 HG3 -0.01 -0.07 -0.50 -0.04 1.46 0.84 1wvkA13 LYS 74 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1wvkA13 LYS 74 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 1wvkA13 LYS 74 HE2 -0.01 0.09 0.02 -0.04 2.99 3.05 1wvkA13 LYS 74 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1wvkA13 ALA 75 H -0.02 0.25 0.03 -0.55 8.40 8.11 1wvkA13 ALA 75 HA -0.02 0.10 0.85 -0.75 4.34 4.52 1wvkA13 ALA 75 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.23 1wvkA13 ASP 76 H -0.01 0.12 -0.01 -0.55 8.40 7.96 1wvkA13 ASP 76 HA -0.00 0.27 0.57 -0.75 4.63 4.71 1wvkA13 ASP 76 HB2 -0.00 -0.20 0.25 -0.04 2.71 2.71 1wvkA13 ASP 76 HB3 0.00 0.09 0.07 -0.04 2.70 2.82 1wvkA13 VAL 77 H 0.00 0.23 0.16 -0.55 8.24 8.08 1wvkA13 VAL 77 HA 0.02 0.24 0.71 -0.75 4.13 4.35 1wvkA13 VAL 77 HB 0.02 0.05 0.12 -0.04 2.12 2.27 1wvkA13 VAL 77 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1wvkA13 VAL 77 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1wvkA13 VAL 78 H -0.00 -0.00 -0.19 -0.55 8.24 7.49 1wvkA13 VAL 78 HA -0.04 0.21 0.62 -0.75 4.13 4.17 1wvkA13 VAL 78 HB -0.03 0.05 -0.00 -0.04 2.12 2.10 1wvkA13 VAL 78 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.91 1wvkA13 VAL 78 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.76 1wvkA13 ALA 79 H 0.00 0.27 -0.98 -0.55 8.40 7.14 1wvkA13 ALA 79 HA -0.03 0.02 0.19 -0.75 4.34 3.77 1wvkA13 ALA 79 HB3 0.00 0.10 -0.10 -0.04 1.41 1.38 1wvkA13 CYS 80 H 0.03 0.04 -1.07 -0.55 8.50 6.95 1wvkA13 CYS 80 HA 0.13 0.00 0.52 -0.75 4.58 4.49 1wvkA13 CYS 80 HB2 0.41 -0.06 -0.01 -0.04 2.97 3.27 1wvkA13 CYS 80 HB3 0.18 0.07 -0.01 -0.04 2.97 3.17 1wvkA13 PHE 81 H 0.02 0.48 -0.34 -0.55 8.34 7.95 1wvkA13 PHE 81 HA -0.03 0.19 0.30 -0.75 4.62 4.33 1wvkA13 PHE 81 HB2 -0.09 0.10 -0.14 -0.04 3.15 2.98 1wvkA13 PHE 81 HB3 -0.14 -0.07 0.10 -0.04 3.06 2.91 1wvkA13 PHE 81 HD2 0.05 0.07 0.03 -0.04 7.28 7.39 1wvkA13 PHE 81 HE2 0.10 0.01 -0.02 -0.04 7.38 7.43 1wvkA13 PHE 81 HZ 0.10 0.01 -0.02 -0.04 7.32 7.37 1wvkA13 PRO 82 HA -0.13 0.02 0.25 -0.51 4.44 4.07 1wvkA13 PRO 82 HB2 -0.43 0.08 -0.01 -0.04 2.28 1.88 1wvkA13 PRO 82 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 1wvkA13 PRO 82 HG2 -0.24 0.09 0.02 -0.04 2.03 1.87 1wvkA13 PRO 82 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 1wvkA13 PRO 82 HD2 -0.51 0.13 0.04 -0.04 3.68 3.30 1wvkA13 PRO 82 HD3 -0.13 0.22 -0.17 -0.04 3.65 3.53 1wvkA13 HIS 83 H -0.45 0.13 -1.10 -0.55 8.41 6.44 1wvkA13 HIS 83 HA -0.09 0.25 0.91 -0.75 4.63 4.95 1wvkA13 HIS 83 HB2 -0.33 0.00 -0.07 -0.04 3.26 2.83 1wvkA13 HIS 83 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.10 1wvkA13 HIS 83 HD2 -0.13 0.03 -0.06 -0.04 6.97 6.76 1wvkA13 HIS 83 HE1 -0.21 0.03 -0.06 -0.04 7.75 7.47 1wvkA13 LEU 84 H 0.02 0.36 -0.04 -0.55 8.37 8.16 1wvkA13 LEU 84 HA 0.10 0.17 0.79 -0.75 4.35 4.66 1wvkA13 LEU 84 HB2 0.03 0.07 0.06 -0.04 1.64 1.75 1wvkA13 LEU 84 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1wvkA13 LEU 84 HG 0.39 0.04 -0.07 -0.04 1.64 1.96 1wvkA13 LEU 84 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1wvkA13 LEU 84 HD23 0.19 0.03 -0.20 -0.04 0.89 0.87 1wvkA13 LYS 85 H 0.03 0.12 -0.26 -0.55 8.42 7.75 1wvkA13 LYS 85 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 1wvkA13 LYS 85 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.80 1wvkA13 LYS 85 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1wvkA13 LYS 85 HG2 0.00 0.07 -0.02 -0.04 1.46 1.46 1wvkA13 LYS 85 HG3 0.02 0.08 -0.20 -0.04 1.46 1.32 1wvkA13 LYS 85 HD2 0.01 0.03 0.17 -0.04 1.69 1.86 1wvkA13 LYS 85 HD3 -0.00 -0.22 0.16 -0.04 1.68 1.59 1wvkA13 LYS 85 HE2 0.01 0.10 0.02 -0.04 2.99 3.08 1wvkA13 LYS 85 HE3 0.00 -0.10 0.07 -0.04 2.99 2.92 1wvkA13 LYS 86 H 0.15 0.05 -0.31 -0.55 8.42 7.75 1wvkA13 LYS 86 HA 0.33 0.07 0.06 -0.75 4.32 4.02 1wvkA13 LYS 86 HB2 -0.00 -0.00 -0.20 -0.04 1.87 1.62 1wvkA13 LYS 86 HB3 0.03 0.28 0.11 -0.04 1.79 2.17 1wvkA13 LYS 86 HG2 0.03 0.00 0.05 -0.04 1.46 1.51 1wvkA13 LYS 86 HG3 -0.17 -0.02 0.01 -0.04 1.46 1.24 1wvkA13 LYS 86 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1wvkA13 LYS 86 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1wvkA13 LYS 86 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1wvkA13 LYS 86 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90