============================================================================= 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 35.803 -8.893 4.596 -99.200 -91.000 HIS 3 0.900 33.776 -3.306 9.478 -99.200 -91.000 HIS 4 0.900 35.122 -0.653 2.415 -99.200 -91.000 HIS 5 0.900 29.174 2.366 2.745 -99.200 -91.000 HIS 6 0.900 24.092 -1.220 10.577 -99.200 -91.000 HIS 7 0.900 24.311 1.781 2.963 -99.200 -91.000 PHE 55 1.000 -8.941 1.442 -2.008 -99.200 -91.000 HIS 67 0.900 -25.795 -1.312 -0.839 -99.200 -91.000 HIS 72 0.900 -21.058 -10.204 2.841 -99.200 -91.000 PHE 81 1.000 -12.743 -0.311 1.212 -99.200 -91.000 HIS 83 0.900 -15.726 -3.824 4.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA14 GLY 1 HA2 -0.26 -0.02 0.24 -0.51 4.01 3.46 1wvkA14 GLY 1 HA3 -0.29 0.03 0.15 -0.51 4.01 3.40 1wvkA14 HIS 2 H -0.13 0.16 0.02 -0.55 8.41 7.92 1wvkA14 HIS 2 HA -0.06 -0.03 0.37 -0.75 4.63 4.16 1wvkA14 HIS 2 HB2 -0.09 -0.02 -0.09 -0.04 3.26 3.03 1wvkA14 HIS 2 HB3 -0.15 0.14 0.17 -0.04 3.20 3.31 1wvkA14 HIS 2 HD2 0.01 0.02 -0.17 -0.04 6.97 6.79 1wvkA14 HIS 2 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1wvkA14 HIS 3 H -0.33 0.74 -0.08 -0.55 8.41 8.20 1wvkA14 HIS 3 HA -0.01 0.12 0.89 -0.75 4.63 4.88 1wvkA14 HIS 3 HB2 0.00 -0.01 -0.02 -0.04 3.26 3.19 1wvkA14 HIS 3 HB3 0.04 0.01 0.04 -0.04 3.20 3.25 1wvkA14 HIS 3 HD2 -0.11 -0.03 -0.31 -0.04 6.97 6.48 1wvkA14 HIS 3 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 1wvkA14 HIS 4 H 0.11 0.02 0.15 -0.55 8.41 8.14 1wvkA14 HIS 4 HA -0.07 0.26 0.89 -0.75 4.63 4.95 1wvkA14 HIS 4 HB2 -0.14 -0.05 0.04 -0.04 3.26 3.07 1wvkA14 HIS 4 HB3 -0.41 -0.01 0.02 -0.04 3.20 2.76 1wvkA14 HIS 4 HD2 -0.06 0.08 -0.23 -0.04 6.97 6.71 1wvkA14 HIS 4 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 1wvkA14 HIS 5 H 0.05 0.05 0.22 -0.55 8.41 8.19 1wvkA14 HIS 5 HA -0.04 0.24 0.79 -0.75 4.63 4.86 1wvkA14 HIS 5 HB2 -0.34 0.09 0.10 -0.04 3.26 3.08 1wvkA14 HIS 5 HB3 -0.52 -0.15 0.21 -0.04 3.20 2.70 1wvkA14 HIS 5 HD2 -0.05 0.00 0.07 -0.04 6.97 6.95 1wvkA14 HIS 5 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.66 1wvkA14 HIS 6 H 0.12 0.19 0.16 -0.55 8.41 8.34 1wvkA14 HIS 6 HA -0.02 0.20 0.69 -0.75 4.63 4.74 1wvkA14 HIS 6 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 1wvkA14 HIS 6 HB3 0.04 0.00 0.06 -0.04 3.20 3.26 1wvkA14 HIS 6 HD2 -0.03 0.01 0.05 -0.04 6.97 6.96 1wvkA14 HIS 6 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1wvkA14 HIS 7 H -0.10 -0.00 -0.08 -0.55 8.41 7.68 1wvkA14 HIS 7 HA -0.08 0.24 0.90 -0.75 4.63 4.93 1wvkA14 HIS 7 HB2 -0.03 0.24 0.06 -0.04 3.26 3.49 1wvkA14 HIS 7 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 1wvkA14 HIS 7 HD2 -0.06 -0.02 -0.23 -0.04 6.97 6.62 1wvkA14 HIS 7 HE1 -0.24 0.03 0.02 -0.04 7.75 7.52 1wvkA14 LEU 8 H 0.06 0.14 0.14 -0.55 8.37 8.16 1wvkA14 LEU 8 HA 0.05 0.01 0.45 -0.75 4.35 4.10 1wvkA14 LEU 8 HB2 0.15 0.07 -0.12 -0.04 1.64 1.70 1wvkA14 LEU 8 HB3 0.14 0.07 0.11 -0.04 1.64 1.92 1wvkA14 LEU 8 HG 0.04 0.04 0.01 -0.04 1.64 1.69 1wvkA14 LEU 8 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1wvkA14 LEU 8 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1wvkA14 GLU 9 H 0.06 0.51 0.31 -0.55 8.60 8.93 1wvkA14 GLU 9 HA 0.05 0.07 0.35 -0.75 4.29 3.99 1wvkA14 GLU 9 HB2 0.08 -0.02 0.12 -0.04 2.09 2.23 1wvkA14 GLU 9 HB3 0.08 0.08 0.19 -0.04 1.99 2.30 1wvkA14 GLU 9 HG2 0.12 0.02 0.10 -0.04 2.34 2.54 1wvkA14 GLU 9 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 1wvkA14 GLY 10 H 0.01 0.05 -0.98 -0.55 8.43 6.96 1wvkA14 GLY 10 HA2 0.03 0.19 0.74 -0.51 4.01 4.45 1wvkA14 GLY 10 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 1wvkA14 GLY 11 H 0.00 0.45 -0.17 -0.55 8.43 8.16 1wvkA14 GLY 11 HA2 -0.06 0.31 0.91 -0.51 4.01 4.66 1wvkA14 GLY 11 HA3 -0.02 -0.11 0.34 -0.51 4.01 3.71 1wvkA14 GLY 12 H 0.01 0.11 -0.12 -0.55 8.43 7.87 1wvkA14 GLY 12 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1wvkA14 GLY 12 HA3 0.00 0.21 0.58 -0.51 4.01 4.30 1wvkA14 ASN 13 H 0.01 0.16 -0.09 -0.55 8.53 8.07 1wvkA14 ASN 13 HA 0.02 0.07 0.39 -0.75 4.76 4.48 1wvkA14 ASN 13 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 1wvkA14 ASN 13 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 1wvkA14 ASN 13 HD21 0.03 -0.03 0.02 -0.04 7.03 7.02 1wvkA14 ASN 13 HD22 0.05 0.42 0.12 -0.04 7.74 8.28 1wvkA14 ALA 14 H 0.02 0.47 0.43 -0.55 8.40 8.77 1wvkA14 ALA 14 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1wvkA14 ALA 14 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 1wvkA14 GLN 15 H 0.01 0.08 0.17 -0.55 8.47 8.19 1wvkA14 GLN 15 HA 0.01 0.23 0.63 -0.75 4.36 4.47 1wvkA14 GLN 15 HB2 0.01 0.04 0.18 -0.04 2.15 2.34 1wvkA14 GLN 15 HB3 0.01 0.11 -0.11 -0.04 2.02 1.99 1wvkA14 GLN 15 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1wvkA14 GLN 15 HG3 0.01 0.01 -0.10 -0.04 2.39 2.27 1wvkA14 GLN 15 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 1wvkA14 GLN 15 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1wvkA14 LYS 16 H 0.01 0.02 0.13 -0.55 8.42 8.02 1wvkA14 LYS 16 HA 0.00 0.33 0.88 -0.75 4.32 4.78 1wvkA14 LYS 16 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 1wvkA14 LYS 16 HB3 0.00 0.05 0.22 -0.04 1.79 2.03 1wvkA14 LYS 16 HG2 0.00 0.06 0.06 -0.04 1.46 1.54 1wvkA14 LYS 16 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 1wvkA14 LYS 16 HD2 0.01 0.09 0.01 -0.04 1.69 1.75 1wvkA14 LYS 16 HD3 0.01 -0.23 0.06 -0.04 1.68 1.48 1wvkA14 LYS 16 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 1wvkA14 LYS 16 HE3 0.00 0.06 0.03 -0.04 2.99 3.04 1wvkA14 SER 17 H 0.01 0.07 -0.54 -0.55 8.46 7.45 1wvkA14 SER 17 HA 0.00 0.09 0.24 -0.75 4.49 4.07 1wvkA14 SER 17 HB2 0.00 0.17 -0.03 -0.04 3.95 4.05 1wvkA14 SER 17 HB3 0.00 0.03 -0.01 -0.04 3.93 3.90 1wvkA14 ALA 18 H 0.00 0.76 -0.40 -0.55 8.40 8.21 1wvkA14 ALA 18 HA 0.00 0.13 0.30 -0.75 4.34 4.02 1wvkA14 ALA 18 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1wvkA14 MET 19 H 0.00 0.10 -0.12 -0.55 8.47 7.91 1wvkA14 MET 19 HA 0.00 0.19 0.47 -0.75 4.52 4.42 1wvkA14 MET 19 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.06 1wvkA14 MET 19 HB3 0.00 0.05 0.05 -0.04 2.03 2.09 1wvkA14 MET 19 HG2 0.00 -0.05 -0.02 -0.04 2.63 2.52 1wvkA14 MET 19 HG3 0.00 0.06 -0.01 -0.04 2.56 2.57 1wvkA14 MET 19 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1wvkA14 ALA 20 H 0.00 0.01 -0.89 -0.55 8.40 6.98 1wvkA14 ALA 20 HA 0.01 0.18 0.25 -0.75 4.34 4.02 1wvkA14 ALA 20 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 1wvkA14 ARG 21 H 0.00 0.42 -0.17 -0.55 8.46 8.15 1wvkA14 ARG 21 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1wvkA14 ARG 21 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 1wvkA14 ARG 21 HB3 0.00 -0.03 0.03 -0.04 1.80 1.75 1wvkA14 ARG 21 HG2 0.00 0.21 0.08 -0.04 1.67 1.92 1wvkA14 ARG 21 HG3 -0.00 0.04 -0.15 -0.04 1.67 1.52 1wvkA14 ARG 21 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.14 1wvkA14 ARG 21 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.14 1wvkA14 ALA 22 H 0.00 0.08 -0.86 -0.55 8.40 7.07 1wvkA14 ALA 22 HA -0.00 0.23 0.91 -0.75 4.34 4.72 1wvkA14 ALA 22 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 1wvkA14 LYS 23 H 0.00 0.54 0.14 -0.55 8.42 8.54 1wvkA14 LYS 23 HA -0.00 0.10 0.43 -0.75 4.32 4.10 1wvkA14 LYS 23 HB2 0.00 -0.09 0.12 -0.04 1.87 1.86 1wvkA14 LYS 23 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 1wvkA14 LYS 23 HG2 -0.00 0.07 0.14 -0.04 1.46 1.63 1wvkA14 LYS 23 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 1wvkA14 LYS 23 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 1wvkA14 LYS 23 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1wvkA14 LYS 23 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1wvkA14 LYS 23 HE3 -0.00 0.06 0.05 -0.04 2.99 3.05 1wvkA14 ASN 24 H -0.00 -0.02 -0.54 -0.55 8.53 7.42 1wvkA14 ASN 24 HA -0.00 -0.01 0.39 -0.75 4.76 4.39 1wvkA14 ASN 24 HB2 0.02 -0.19 0.11 -0.04 2.88 2.78 1wvkA14 ASN 24 HB3 0.01 0.36 0.17 -0.04 2.79 3.28 1wvkA14 ASN 24 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.87 1wvkA14 ASN 24 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1wvkA14 LEU 25 H 0.01 -0.13 0.20 -0.55 8.37 7.90 1wvkA14 LEU 25 HA -0.01 0.18 0.74 -0.75 4.35 4.50 1wvkA14 LEU 25 HB2 0.04 -0.27 0.26 -0.04 1.64 1.63 1wvkA14 LEU 25 HB3 0.00 0.14 0.05 -0.04 1.64 1.79 1wvkA14 LEU 25 HG -0.05 -0.08 0.12 -0.04 1.64 1.59 1wvkA14 LEU 25 HD13 -0.13 0.03 0.03 -0.04 0.93 0.83 1wvkA14 LEU 25 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.86 1wvkA14 GLU 26 H -0.02 0.24 0.21 -0.55 8.60 8.48 1wvkA14 GLU 26 HA -0.06 0.03 0.44 -0.75 4.29 3.94 1wvkA14 GLU 26 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1wvkA14 GLU 26 HB3 -0.03 0.10 0.12 -0.04 1.99 2.15 1wvkA14 GLU 26 HG2 -0.02 -0.00 0.16 -0.04 2.34 2.44 1wvkA14 GLU 26 HG3 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1wvkA14 LYS 27 H -0.11 0.11 0.20 -0.55 8.42 8.07 1wvkA14 LYS 27 HA -0.12 0.25 0.94 -0.75 4.32 4.63 1wvkA14 LYS 27 HB2 -0.26 -0.02 0.16 -0.04 1.87 1.72 1wvkA14 LYS 27 HB3 -0.52 0.06 -0.09 -0.04 1.79 1.20 1wvkA14 LYS 27 HG2 -0.38 -0.01 -0.01 -0.04 1.46 1.02 1wvkA14 LYS 27 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.24 1wvkA14 LYS 27 HD2 -0.10 0.02 -0.40 -0.04 1.69 1.17 1wvkA14 LYS 27 HD3 -0.13 -0.01 -0.06 -0.04 1.68 1.45 1wvkA14 LYS 27 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 1wvkA14 LYS 27 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1wvkA14 ALA 28 H -0.06 0.19 0.15 -0.55 8.40 8.13 1wvkA14 ALA 28 HA -0.04 0.14 0.68 -0.75 4.34 4.37 1wvkA14 ALA 28 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 1wvkA14 LYS 29 H -0.02 0.07 0.19 -0.55 8.42 8.10 1wvkA14 LYS 29 HA -0.02 0.24 0.97 -0.75 4.32 4.75 1wvkA14 LYS 29 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1wvkA14 LYS 29 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 1wvkA14 LYS 29 HG2 -0.02 0.06 -0.11 -0.04 1.46 1.36 1wvkA14 LYS 29 HG3 -0.02 -0.07 -0.21 -0.04 1.46 1.13 1wvkA14 LYS 29 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1wvkA14 LYS 29 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1wvkA14 LYS 29 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1wvkA14 LYS 29 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wvkA14 ALA 30 H -0.02 -0.15 0.15 -0.55 8.40 7.83 1wvkA14 ALA 30 HA -0.02 -0.00 0.32 -0.75 4.34 3.89 1wvkA14 ALA 30 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1wvkA14 ALA 31 H -0.01 0.15 0.24 -0.55 8.40 8.23 1wvkA14 ALA 31 HA -0.01 0.21 0.91 -0.75 4.34 4.69 1wvkA14 ALA 31 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1wvkA14 GLY 32 H -0.01 0.08 0.23 -0.55 8.43 8.18 1wvkA14 GLY 32 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 1wvkA14 GLY 32 HA3 -0.01 0.26 0.64 -0.51 4.01 4.38 1wvkA14 LYS 33 H -0.02 0.07 0.17 -0.55 8.42 8.08 1wvkA14 LYS 33 HA -0.03 0.17 0.67 -0.75 4.32 4.37 1wvkA14 LYS 33 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1wvkA14 LYS 33 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1wvkA14 LYS 33 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1wvkA14 LYS 33 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1wvkA14 LYS 33 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 1wvkA14 LYS 33 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 1wvkA14 LYS 33 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1wvkA14 LYS 33 HE3 -0.03 -0.04 0.06 -0.04 2.99 2.94 1wvkA14 GLY 34 H -0.02 0.09 0.06 -0.55 8.43 8.02 1wvkA14 GLY 34 HA2 -0.02 0.07 0.20 -0.51 4.01 3.75 1wvkA14 GLY 34 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1wvkA14 SER 35 H -0.01 0.03 0.05 -0.55 8.46 7.98 1wvkA14 SER 35 HA -0.01 0.23 0.80 -0.75 4.49 4.76 1wvkA14 SER 35 HB2 -0.01 -0.25 0.23 -0.04 3.95 3.89 1wvkA14 SER 35 HB3 -0.01 0.11 0.08 -0.04 3.93 4.07 1wvkA14 GLN 36 H -0.01 -0.10 0.09 -0.55 8.47 7.91 1wvkA14 GLN 36 HA -0.01 0.33 0.82 -0.75 4.36 4.75 1wvkA14 GLN 36 HB2 -0.01 -0.13 0.11 -0.04 2.15 2.09 1wvkA14 GLN 36 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.04 1wvkA14 GLN 36 HG2 -0.01 0.15 -0.09 -0.04 2.40 2.41 1wvkA14 GLN 36 HG3 -0.01 -0.12 -0.36 -0.04 2.39 1.87 1wvkA14 GLN 36 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.93 1wvkA14 GLN 36 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1wvkA14 LEU 37 H -0.01 0.08 0.15 -0.55 8.37 8.05 1wvkA14 LEU 37 HA -0.00 0.20 0.49 -0.75 4.35 4.28 1wvkA14 LEU 37 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.64 1wvkA14 LEU 37 HB3 -0.00 0.09 0.02 -0.04 1.64 1.70 1wvkA14 LEU 37 HG -0.00 0.06 0.03 -0.04 1.64 1.68 1wvkA14 LEU 37 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1wvkA14 LEU 37 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 1wvkA14 GLU 38 H -0.01 -0.12 -0.02 -0.55 8.60 7.90 1wvkA14 GLU 38 HA -0.01 0.11 0.30 -0.75 4.29 3.94 1wvkA14 GLU 38 HB2 -0.02 -0.25 0.11 -0.04 2.09 1.90 1wvkA14 GLU 38 HB3 -0.02 0.16 0.06 -0.04 1.99 2.15 1wvkA14 GLU 38 HG2 -0.01 -0.20 0.15 -0.04 2.34 2.24 1wvkA14 GLU 38 HG3 -0.01 0.08 0.08 -0.04 2.34 2.44 1wvkA14 ALA 39 H -0.01 -0.05 -0.55 -0.55 8.40 7.24 1wvkA14 ALA 39 HA -0.02 0.33 1.07 -0.75 4.34 4.96 1wvkA14 ALA 39 HB3 -0.03 0.00 -0.11 -0.04 1.41 1.23 1wvkA14 ASN 40 H -0.01 0.40 -0.22 -0.55 8.53 8.15 1wvkA14 ASN 40 HA -0.01 0.11 0.85 -0.75 4.76 4.97 1wvkA14 ASN 40 HB2 -0.01 0.32 0.05 -0.04 2.88 3.21 1wvkA14 ASN 40 HB3 -0.00 0.02 0.10 -0.04 2.79 2.87 1wvkA14 ASN 40 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 1wvkA14 ASN 40 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 1wvkA14 LYS 41 H -0.00 0.09 0.04 -0.55 8.42 7.99 1wvkA14 LYS 41 HA 0.01 0.24 0.74 -0.75 4.32 4.56 1wvkA14 LYS 41 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1wvkA14 LYS 41 HB3 0.01 -0.13 0.02 -0.04 1.79 1.66 1wvkA14 LYS 41 HG2 -0.01 -0.01 -0.61 -0.04 1.46 0.80 1wvkA14 LYS 41 HG3 0.00 0.01 -0.15 -0.04 1.46 1.29 1wvkA14 LYS 41 HD2 0.03 -0.11 -0.02 -0.04 1.69 1.55 1wvkA14 LYS 41 HD3 0.01 0.29 0.12 -0.04 1.68 2.05 1wvkA14 LYS 41 HE2 0.00 0.01 -0.47 -0.04 2.99 2.49 1wvkA14 LYS 41 HE3 0.03 -0.13 -0.36 -0.04 2.99 2.49 1wvkA14 LYS 42 H 0.00 0.14 0.10 -0.55 8.42 8.11 1wvkA14 LYS 42 HA 0.00 0.08 0.40 -0.75 4.32 4.05 1wvkA14 LYS 42 HB2 0.00 -0.03 -0.08 -0.04 1.87 1.72 1wvkA14 LYS 42 HB3 0.00 0.18 0.11 -0.04 1.79 2.04 1wvkA14 LYS 42 HG2 0.00 0.05 -0.15 -0.04 1.46 1.32 1wvkA14 LYS 42 HG3 0.00 -0.01 0.06 -0.04 1.46 1.46 1wvkA14 LYS 42 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1wvkA14 LYS 42 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1wvkA14 LYS 42 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1wvkA14 LYS 42 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1wvkA14 ALA 43 H 0.01 0.72 -0.27 -0.55 8.40 8.31 1wvkA14 ALA 43 HA 0.01 0.12 0.42 -0.75 4.34 4.13 1wvkA14 ALA 43 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1wvkA14 MET 44 H 0.01 -0.13 -0.65 -0.55 8.47 7.16 1wvkA14 MET 44 HA 0.02 -0.11 0.22 -0.75 4.52 3.89 1wvkA14 MET 44 HB2 0.01 0.20 0.10 -0.04 2.15 2.42 1wvkA14 MET 44 HB3 0.02 0.01 -0.02 -0.04 2.03 1.99 1wvkA14 MET 44 HG2 0.01 0.06 -0.28 -0.04 2.63 2.39 1wvkA14 MET 44 HG3 0.01 0.03 -0.09 -0.04 2.56 2.47 1wvkA14 MET 44 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1wvkA14 SER 45 H 0.04 0.02 -0.01 -0.55 8.46 7.96 1wvkA14 SER 45 HA 0.04 0.17 0.49 -0.75 4.49 4.44 1wvkA14 SER 45 HB2 0.08 0.41 0.39 -0.04 3.95 4.78 1wvkA14 SER 45 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.86 1wvkA14 ILE 46 H 0.13 0.33 0.18 -0.55 8.25 8.34 1wvkA14 ILE 46 HA 0.10 0.24 0.79 -0.75 4.18 4.56 1wvkA14 ILE 46 HB 0.38 -0.10 -0.18 -0.04 1.89 1.95 1wvkA14 ILE 46 HG12 0.12 0.18 -0.30 -0.04 1.49 1.45 1wvkA14 ILE 46 HG13 0.13 -0.16 -0.61 -0.04 1.21 0.53 1wvkA14 ILE 46 HG23 0.23 0.06 -0.00 -0.04 0.93 1.17 1wvkA14 ILE 46 HD13 0.19 -0.03 -0.21 -0.04 0.88 0.80 1wvkA14 GLN 47 H 0.10 0.18 0.14 -0.55 8.47 8.35 1wvkA14 GLN 47 HA 0.11 0.48 1.00 -0.75 4.36 5.19 1wvkA14 GLN 47 HB2 0.04 -0.03 -0.04 -0.04 2.15 2.08 1wvkA14 GLN 47 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 1wvkA14 GLN 47 HG2 0.04 -0.12 0.10 -0.04 2.40 2.38 1wvkA14 GLN 47 HG3 0.03 0.14 -0.02 -0.04 2.39 2.51 1wvkA14 GLN 47 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 1wvkA14 GLN 47 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1wvkA14 CYS 48 H 0.11 0.26 -0.09 -0.55 8.50 8.23 1wvkA14 CYS 48 HA 0.43 0.20 0.63 -0.75 4.58 5.08 1wvkA14 CYS 48 HB2 0.13 0.04 -0.12 -0.04 2.97 2.98 1wvkA14 CYS 48 HB3 0.08 -0.14 -0.01 -0.04 2.97 2.87 1wvkA14 LYS 49 H 0.12 0.64 0.28 -0.55 8.42 8.90 1wvkA14 LYS 49 HA -0.00 0.09 0.24 -0.75 4.32 3.89 1wvkA14 LYS 49 HB2 -0.04 0.03 0.01 -0.04 1.87 1.83 1wvkA14 LYS 49 HB3 0.03 0.03 0.05 -0.04 1.79 1.85 1wvkA14 LYS 49 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1wvkA14 LYS 49 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.37 1wvkA14 LYS 49 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 1wvkA14 LYS 49 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1wvkA14 LYS 49 HE2 -0.00 0.09 -0.01 -0.04 2.99 3.03 1wvkA14 LYS 49 HE3 0.02 -0.03 -0.25 -0.04 2.99 2.69 1wvkA14 VAL 50 H 0.09 -0.01 -0.38 -0.55 8.24 7.38 1wvkA14 VAL 50 HA 0.03 0.09 0.30 -0.75 4.13 3.80 1wvkA14 VAL 50 HB 0.03 0.04 0.02 -0.04 2.12 2.17 1wvkA14 VAL 50 HG13 0.08 -0.00 0.00 -0.04 0.97 1.01 1wvkA14 VAL 50 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.77 1wvkA14 CYS 51 H 0.03 0.26 -0.54 -0.55 8.50 7.70 1wvkA14 CYS 51 HA 0.01 0.13 0.43 -0.75 4.58 4.40 1wvkA14 CYS 51 HB2 0.01 0.24 -0.15 -0.04 2.97 3.03 1wvkA14 CYS 51 HB3 0.01 -0.14 -0.09 -0.04 2.97 2.71 1wvkA14 MET 52 H 0.00 0.15 -0.04 -0.55 8.47 8.04 1wvkA14 MET 52 HA 0.02 0.25 0.93 -0.75 4.52 4.97 1wvkA14 MET 52 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 1wvkA14 MET 52 HB3 0.01 0.01 0.18 -0.04 2.03 2.19 1wvkA14 MET 52 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.56 1wvkA14 MET 52 HG3 0.01 0.13 -0.01 -0.04 2.56 2.65 1wvkA14 MET 52 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1wvkA14 GLN 53 H 0.02 0.14 0.01 -0.55 8.47 8.10 1wvkA14 GLN 53 HA -0.03 0.29 0.93 -0.75 4.36 4.79 1wvkA14 GLN 53 HB2 -0.09 -0.06 0.07 -0.04 2.15 2.03 1wvkA14 GLN 53 HB3 -0.11 0.02 0.23 -0.04 2.02 2.12 1wvkA14 GLN 53 HG2 -0.01 -0.13 -0.09 -0.04 2.40 2.13 1wvkA14 GLN 53 HG3 -0.04 0.05 -0.02 -0.04 2.39 2.34 1wvkA14 GLN 53 HE21 -0.01 -0.42 -0.54 -0.04 6.97 5.96 1wvkA14 GLN 53 HE22 -0.01 0.13 -0.18 -0.04 7.69 7.58 1wvkA14 THR 54 H -0.16 0.25 0.21 -0.55 8.28 8.04 1wvkA14 THR 54 HA 0.05 0.31 1.19 -0.75 4.39 5.19 1wvkA14 THR 54 HB -0.00 0.04 -0.25 -0.04 4.32 4.07 1wvkA14 THR 54 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.01 1wvkA14 PHE 55 H 0.22 0.57 0.23 -0.55 8.34 8.80 1wvkA14 PHE 55 HA 0.03 0.22 0.78 -0.75 4.62 4.89 1wvkA14 PHE 55 HB2 0.15 -0.02 -0.12 -0.04 3.15 3.11 1wvkA14 PHE 55 HB3 -0.02 -0.03 0.10 -0.04 3.06 3.08 1wvkA14 PHE 55 HD2 0.12 -0.00 -0.24 -0.04 7.28 7.13 1wvkA14 PHE 55 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.34 1wvkA14 PHE 55 HZ 0.12 -0.03 -0.13 -0.04 7.32 7.24 1wvkA14 ILE 56 H 0.19 0.17 0.16 -0.55 8.25 8.22 1wvkA14 ILE 56 HA 0.07 0.15 0.89 -0.75 4.18 4.54 1wvkA14 ILE 56 HB 0.04 0.10 0.04 -0.04 1.89 2.03 1wvkA14 ILE 56 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 1wvkA14 ILE 56 HG13 0.02 -0.01 -0.34 -0.04 1.21 0.84 1wvkA14 ILE 56 HG23 0.04 -0.02 0.02 -0.04 0.93 0.92 1wvkA14 ILE 56 HD13 0.02 0.02 0.07 -0.04 0.88 0.95 1wvkA14 CYS 57 H 0.04 0.23 0.06 -0.55 8.50 8.28 1wvkA14 CYS 57 HA 0.02 0.06 0.74 -0.75 4.58 4.65 1wvkA14 CYS 57 HB2 0.04 0.03 -0.02 -0.04 2.97 2.98 1wvkA14 CYS 57 HB3 0.02 0.08 0.15 -0.04 2.97 3.19 1wvkA14 THR 58 H -0.01 0.48 -0.15 -0.55 8.28 8.05 1wvkA14 THR 58 HA -0.01 0.19 0.66 -0.75 4.39 4.48 1wvkA14 THR 58 HB -0.02 0.01 0.04 -0.04 4.32 4.32 1wvkA14 THR 58 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 1wvkA14 THR 59 H -0.02 -0.08 -0.38 -0.55 8.28 7.26 1wvkA14 THR 59 HA -0.02 0.30 0.66 -0.75 4.39 4.58 1wvkA14 THR 59 HB -0.04 -0.30 0.13 -0.04 4.32 4.08 1wvkA14 THR 59 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.14 1wvkA14 SER 60 H -0.02 -0.15 0.18 -0.55 8.46 7.93 1wvkA14 SER 60 HA 0.00 0.22 0.39 -0.75 4.49 4.36 1wvkA14 SER 60 HB2 -0.01 0.03 0.23 -0.04 3.95 4.17 1wvkA14 SER 60 HB3 -0.00 0.32 0.05 -0.04 3.93 4.25 1wvkA14 GLU 61 H -0.01 -0.10 0.16 -0.55 8.60 8.10 1wvkA14 GLU 61 HA 0.02 0.05 0.38 -0.75 4.29 3.98 1wvkA14 GLU 61 HB2 0.19 0.01 -0.02 -0.04 2.09 2.22 1wvkA14 GLU 61 HB3 -0.01 0.28 0.28 -0.04 1.99 2.50 1wvkA14 GLU 61 HG2 -0.28 -0.01 -0.26 -0.04 2.34 1.75 1wvkA14 GLU 61 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.29 1wvkA14 VAL 62 H -0.03 0.75 -0.54 -0.55 8.24 7.87 1wvkA14 VAL 62 HA -0.06 0.12 0.38 -0.75 4.13 3.82 1wvkA14 VAL 62 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 1wvkA14 VAL 62 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1wvkA14 VAL 62 HG23 -0.03 0.08 0.09 -0.04 0.95 1.04 1wvkA14 LYS 63 H -0.01 0.05 -0.32 -0.55 8.42 7.59 1wvkA14 LYS 63 HA 0.01 0.16 0.31 -0.75 4.32 4.04 1wvkA14 LYS 63 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 1wvkA14 LYS 63 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1wvkA14 LYS 63 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 1wvkA14 LYS 63 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1wvkA14 LYS 63 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.50 1wvkA14 LYS 63 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 1wvkA14 LYS 63 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1wvkA14 LYS 63 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1wvkA14 CYS 64 H -0.00 0.02 -0.44 -0.55 8.50 7.53 1wvkA14 CYS 64 HA 0.05 0.14 0.61 -0.75 4.58 4.63 1wvkA14 CYS 64 HB2 0.04 0.22 0.11 -0.04 2.97 3.29 1wvkA14 CYS 64 HB3 -0.03 -0.08 0.04 -0.04 2.97 2.86 1wvkA14 ARG 65 H 0.01 0.27 -0.31 -0.55 8.46 7.87 1wvkA14 ARG 65 HA 0.14 0.04 0.54 -0.75 4.34 4.30 1wvkA14 ARG 65 HB2 -0.02 0.19 0.21 -0.04 1.90 2.24 1wvkA14 ARG 65 HB3 0.02 -0.00 0.04 -0.04 1.80 1.81 1wvkA14 ARG 65 HG2 -0.36 -0.04 -0.02 -0.04 1.67 1.21 1wvkA14 ARG 65 HG3 -0.18 0.15 -0.24 -0.04 1.67 1.36 1wvkA14 ARG 65 HD2 -0.08 -0.03 0.01 -0.04 3.22 3.08 1wvkA14 ARG 65 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.13 1wvkA14 GLU 66 H 0.04 0.41 -0.21 -0.55 8.60 8.29 1wvkA14 GLU 66 HA 0.03 0.06 0.34 -0.75 4.29 3.96 1wvkA14 GLU 66 HB2 0.06 0.12 0.13 -0.04 2.09 2.36 1wvkA14 GLU 66 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 1wvkA14 GLU 66 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1wvkA14 GLU 66 HG3 0.02 0.16 0.19 -0.04 2.34 2.67 1wvkA14 HIS 67 H 0.13 0.25 -0.25 -0.55 8.41 8.00 1wvkA14 HIS 67 HA 0.02 0.11 0.40 -0.75 4.63 4.41 1wvkA14 HIS 67 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 1wvkA14 HIS 67 HB3 0.02 0.04 0.11 -0.04 3.20 3.32 1wvkA14 HIS 67 HD2 0.02 -0.10 -0.14 -0.04 6.97 6.70 1wvkA14 HIS 67 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1wvkA14 ALA 68 H 0.10 0.32 -0.45 -0.55 8.40 7.82 1wvkA14 ALA 68 HA 0.08 -0.03 0.64 -0.75 4.34 4.28 1wvkA14 ALA 68 HB3 0.05 0.07 0.19 -0.04 1.41 1.67 1wvkA14 GLU 69 H 0.02 0.62 -0.06 -0.55 8.60 8.63 1wvkA14 GLU 69 HA 0.14 0.06 0.32 -0.75 4.29 4.06 1wvkA14 GLU 69 HB2 0.02 0.12 0.10 -0.04 2.09 2.28 1wvkA14 GLU 69 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1wvkA14 GLU 69 HG2 -0.03 0.12 0.08 -0.04 2.34 2.47 1wvkA14 GLU 69 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 1wvkA14 ALA 70 H -0.02 0.08 -0.93 -0.55 8.40 6.98 1wvkA14 ALA 70 HA -0.03 0.04 0.58 -0.75 4.34 4.17 1wvkA14 ALA 70 HB3 -0.21 0.08 0.08 -0.04 1.41 1.31 1wvkA14 LYS 71 H 0.06 0.50 -0.45 -0.55 8.42 7.97 1wvkA14 LYS 71 HA -0.04 0.10 0.64 -0.75 4.32 4.27 1wvkA14 LYS 71 HB2 -0.01 -0.13 0.15 -0.04 1.87 1.84 1wvkA14 LYS 71 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1wvkA14 LYS 71 HG2 -0.18 -0.02 -0.50 -0.04 1.46 0.72 1wvkA14 LYS 71 HG3 -0.05 0.06 -0.07 -0.04 1.46 1.35 1wvkA14 LYS 71 HD2 -0.03 -0.11 0.01 -0.04 1.69 1.53 1wvkA14 LYS 71 HD3 -0.05 0.23 0.19 -0.04 1.68 2.01 1wvkA14 LYS 71 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1wvkA14 LYS 71 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 1wvkA14 HIS 72 H 0.10 0.07 0.17 -0.55 8.41 8.20 1wvkA14 HIS 72 HA -0.01 -0.12 0.31 -0.75 4.63 4.06 1wvkA14 HIS 72 HB2 -0.03 -0.09 0.04 -0.04 3.26 3.14 1wvkA14 HIS 72 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1wvkA14 HIS 72 HD2 -0.02 0.16 -0.29 -0.04 6.97 6.77 1wvkA14 HIS 72 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 1wvkA14 PRO 73 HA -0.08 0.18 0.60 -0.51 4.44 4.63 1wvkA14 PRO 73 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1wvkA14 PRO 73 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1wvkA14 PRO 73 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1wvkA14 PRO 73 HG3 -0.02 0.10 -0.06 -0.04 2.03 2.01 1wvkA14 PRO 73 HD2 0.03 0.02 0.06 -0.04 3.68 3.75 1wvkA14 PRO 73 HD3 0.01 0.06 -0.15 -0.04 3.65 3.53 1wvkA14 LYS 74 H 0.01 0.19 -0.06 -0.55 8.42 8.01 1wvkA14 LYS 74 HA 0.01 0.12 0.48 -0.75 4.32 4.18 1wvkA14 LYS 74 HB2 0.00 0.03 -0.05 -0.04 1.87 1.81 1wvkA14 LYS 74 HB3 -0.00 0.18 -0.14 -0.04 1.79 1.79 1wvkA14 LYS 74 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 1wvkA14 LYS 74 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 1wvkA14 LYS 74 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1wvkA14 LYS 74 HD3 -0.00 0.05 -0.09 -0.04 1.68 1.60 1wvkA14 LYS 74 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1wvkA14 LYS 74 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1wvkA14 ALA 75 H 0.02 0.24 0.01 -0.55 8.40 8.12 1wvkA14 ALA 75 HA 0.03 0.05 0.78 -0.75 4.34 4.44 1wvkA14 ALA 75 HB3 0.01 0.04 -0.10 -0.04 1.41 1.33 1wvkA14 ASP 76 H 0.02 0.12 0.06 -0.55 8.40 8.06 1wvkA14 ASP 76 HA 0.02 0.26 0.57 -0.75 4.63 4.72 1wvkA14 ASP 76 HB2 0.02 -0.24 0.27 -0.04 2.71 2.71 1wvkA14 ASP 76 HB3 0.01 0.08 0.06 -0.04 2.70 2.82 1wvkA14 VAL 77 H 0.02 0.21 0.16 -0.55 8.24 8.08 1wvkA14 VAL 77 HA 0.03 0.24 0.67 -0.75 4.13 4.32 1wvkA14 VAL 77 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1wvkA14 VAL 77 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1wvkA14 VAL 77 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1wvkA14 VAL 78 H 0.03 -0.00 -0.19 -0.55 8.24 7.53 1wvkA14 VAL 78 HA 0.06 0.22 0.65 -0.75 4.13 4.31 1wvkA14 VAL 78 HB 0.03 0.08 -0.01 -0.04 2.12 2.18 1wvkA14 VAL 78 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1wvkA14 VAL 78 HG23 0.03 -0.03 -0.13 -0.04 0.95 0.78 1wvkA14 ALA 79 H 0.04 0.28 -1.03 -0.55 8.40 7.14 1wvkA14 ALA 79 HA 0.02 0.02 0.23 -0.75 4.34 3.85 1wvkA14 ALA 79 HB3 0.02 0.12 -0.08 -0.04 1.41 1.43 1wvkA14 CYS 80 H 0.09 0.10 -0.92 -0.55 8.50 7.22 1wvkA14 CYS 80 HA 0.10 0.09 0.48 -0.75 4.58 4.50 1wvkA14 CYS 80 HB2 0.29 -0.07 0.02 -0.04 2.97 3.17 1wvkA14 CYS 80 HB3 0.14 0.07 -0.01 -0.04 2.97 3.13 1wvkA14 PHE 81 H 0.11 0.46 -0.53 -0.55 8.34 7.83 1wvkA14 PHE 81 HA -0.04 0.14 0.44 -0.75 4.62 4.41 1wvkA14 PHE 81 HB2 -0.48 0.05 -0.29 -0.04 3.15 2.40 1wvkA14 PHE 81 HB3 -0.28 -0.02 0.12 -0.04 3.06 2.84 1wvkA14 PHE 81 HD2 -0.50 -0.13 -0.13 -0.04 7.28 6.48 1wvkA14 PHE 81 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.18 1wvkA14 PHE 81 HZ -0.10 -0.05 -0.04 -0.04 7.32 7.09 1wvkA14 PRO 82 HA 0.01 0.03 0.27 -0.51 4.44 4.24 1wvkA14 PRO 82 HB2 -0.26 0.07 -0.02 -0.04 2.28 2.02 1wvkA14 PRO 82 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 1wvkA14 PRO 82 HG2 -0.13 0.10 0.03 -0.04 2.03 1.99 1wvkA14 PRO 82 HG3 -0.05 0.08 0.06 -0.04 2.03 2.07 1wvkA14 PRO 82 HD2 -0.24 0.12 0.06 -0.04 3.68 3.57 1wvkA14 PRO 82 HD3 -0.06 0.20 -0.19 -0.04 3.65 3.56 1wvkA14 HIS 83 H 0.23 0.10 -0.81 -0.55 8.41 7.39 1wvkA14 HIS 83 HA 0.04 0.19 0.54 -0.75 4.63 4.65 1wvkA14 HIS 83 HB2 0.46 -0.02 -0.08 -0.04 3.26 3.58 1wvkA14 HIS 83 HB3 0.12 0.01 -0.09 -0.04 3.20 3.20 1wvkA14 HIS 83 HD2 -0.50 -0.02 -0.05 -0.04 6.97 6.36 1wvkA14 HIS 83 HE1 -0.08 0.04 -0.04 -0.04 7.75 7.63 1wvkA14 LEU 84 H 0.16 0.39 -0.25 -0.55 8.37 8.12 1wvkA14 LEU 84 HA 0.01 0.16 0.66 -0.75 4.35 4.42 1wvkA14 LEU 84 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 1wvkA14 LEU 84 HB3 -0.12 -0.01 0.13 -0.04 1.64 1.59 1wvkA14 LEU 84 HG -0.19 0.02 -0.03 -0.04 1.64 1.41 1wvkA14 LEU 84 HD13 -0.73 -0.01 0.00 -0.04 0.93 0.16 1wvkA14 LEU 84 HD23 -0.34 0.00 -0.18 -0.04 0.89 0.33 1wvkA14 LYS 85 H 0.07 0.22 -0.38 -0.55 8.42 7.78 1wvkA14 LYS 85 HA 0.04 -0.02 0.44 -0.75 4.32 4.02 1wvkA14 LYS 85 HB2 0.05 -0.01 0.04 -0.04 1.87 1.92 1wvkA14 LYS 85 HB3 0.08 0.03 0.06 -0.04 1.79 1.92 1wvkA14 LYS 85 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 1wvkA14 LYS 85 HG3 0.05 0.03 -0.21 -0.04 1.46 1.29 1wvkA14 LYS 85 HD2 0.03 -0.04 0.14 -0.04 1.69 1.79 1wvkA14 LYS 85 HD3 0.03 -0.01 0.10 -0.04 1.68 1.76 1wvkA14 LYS 85 HE2 0.02 -0.03 0.07 -0.04 2.99 3.01 1wvkA14 LYS 85 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1wvkA14 LYS 86 H 0.15 0.13 -0.30 -0.55 8.42 7.85 1wvkA14 LYS 86 HA 0.32 0.06 0.05 -0.75 4.32 4.00 1wvkA14 LYS 86 HB2 -0.01 0.01 -0.28 -0.04 1.87 1.55 1wvkA14 LYS 86 HB3 0.03 0.24 -0.05 -0.04 1.79 1.96 1wvkA14 LYS 86 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1wvkA14 LYS 86 HG3 -0.21 -0.03 -0.01 -0.04 1.46 1.17 1wvkA14 LYS 86 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1wvkA14 LYS 86 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 1wvkA14 LYS 86 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.76 1wvkA14 LYS 86 HE3 -0.06 0.07 -0.05 -0.04 2.99 2.90