============================================================================= 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 11.972 4.724 12.838 -99.200 -91.000 HIS 3 0.900 7.403 8.205 8.200 -99.200 -91.000 HIS 4 0.900 7.719 1.498 4.622 -99.200 -91.000 HIS 5 0.900 13.119 -2.477 7.385 -99.200 -91.000 HIS 6 0.900 13.500 -2.374 14.862 -99.200 -91.000 HIS 7 0.900 19.049 2.768 12.710 -99.200 -91.000 PHE 55 1.000 -11.791 -2.713 -5.656 -99.200 -91.000 HIS 67 0.900 -25.365 2.755 4.128 -99.200 -91.000 HIS 72 0.900 -22.970 -7.874 6.709 -99.200 -91.000 PHE 81 1.000 -13.018 -3.438 1.133 -99.200 -91.000 HIS 83 0.900 -16.085 -4.367 5.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA5 GLY 1 HA2 -0.20 -0.07 0.21 -0.51 4.01 3.44 1wvkA5 GLY 1 HA3 -0.08 -0.05 0.13 -0.51 4.01 3.51 1wvkA5 HIS 2 H -0.54 0.25 0.09 -0.55 8.41 7.67 1wvkA5 HIS 2 HA -0.07 0.04 0.41 -0.75 4.63 4.26 1wvkA5 HIS 2 HB2 -0.04 -0.02 0.10 -0.04 3.26 3.26 1wvkA5 HIS 2 HB3 -0.04 0.15 0.01 -0.04 3.20 3.28 1wvkA5 HIS 2 HD2 -0.09 -0.04 -0.31 -0.04 6.97 6.49 1wvkA5 HIS 2 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1wvkA5 HIS 3 H 0.14 0.15 0.10 -0.55 8.41 8.26 1wvkA5 HIS 3 HA -0.07 0.26 0.95 -0.75 4.63 5.01 1wvkA5 HIS 3 HB2 -0.11 0.01 0.04 -0.04 3.26 3.16 1wvkA5 HIS 3 HB3 -0.18 0.02 0.19 -0.04 3.20 3.18 1wvkA5 HIS 3 HD2 -0.01 0.01 -0.16 -0.04 6.97 6.77 1wvkA5 HIS 3 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.61 1wvkA5 HIS 4 H 0.18 0.05 -0.04 -0.55 8.41 8.06 1wvkA5 HIS 4 HA 0.11 0.22 0.84 -0.75 4.63 5.04 1wvkA5 HIS 4 HB2 0.21 -0.06 0.13 -0.04 3.26 3.50 1wvkA5 HIS 4 HB3 0.20 0.01 0.04 -0.04 3.20 3.41 1wvkA5 HIS 4 HD2 0.11 -0.08 -0.11 -0.04 6.97 6.84 1wvkA5 HIS 4 HE1 0.03 -0.01 0.04 -0.04 7.75 7.77 1wvkA5 HIS 5 H 0.16 0.13 0.16 -0.55 8.41 8.32 1wvkA5 HIS 5 HA -0.08 0.23 0.87 -0.75 4.63 4.90 1wvkA5 HIS 5 HB2 0.02 -0.13 0.18 -0.04 3.26 3.29 1wvkA5 HIS 5 HB3 0.04 0.06 -0.14 -0.04 3.20 3.12 1wvkA5 HIS 5 HD2 0.08 -0.09 -0.00 -0.04 6.97 6.91 1wvkA5 HIS 5 HE1 0.02 -0.14 -0.02 -0.04 7.75 7.57 1wvkA5 HIS 6 H 0.09 0.08 0.12 -0.55 8.41 8.16 1wvkA5 HIS 6 HA -0.26 0.09 0.51 -0.75 4.63 4.22 1wvkA5 HIS 6 HB2 -0.04 -0.02 0.03 -0.04 3.26 3.19 1wvkA5 HIS 6 HB3 -0.19 0.13 0.10 -0.04 3.20 3.19 1wvkA5 HIS 6 HD2 -0.17 0.01 0.03 -0.04 6.97 6.80 1wvkA5 HIS 6 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 1wvkA5 HIS 7 H -0.26 0.14 0.16 -0.55 8.41 7.90 1wvkA5 HIS 7 HA -0.12 0.18 0.93 -0.75 4.63 4.86 1wvkA5 HIS 7 HB2 -0.05 -0.06 0.13 -0.04 3.26 3.24 1wvkA5 HIS 7 HB3 -0.09 0.06 0.06 -0.04 3.20 3.19 1wvkA5 HIS 7 HD2 -0.02 0.03 -0.23 -0.04 6.97 6.70 1wvkA5 HIS 7 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1wvkA5 LEU 8 H 0.11 0.06 0.10 -0.55 8.37 8.09 1wvkA5 LEU 8 HA 0.05 0.07 0.26 -0.75 4.35 3.99 1wvkA5 LEU 8 HB2 0.16 -0.03 0.02 -0.04 1.64 1.75 1wvkA5 LEU 8 HB3 0.03 0.14 0.15 -0.04 1.64 1.92 1wvkA5 LEU 8 HG 0.01 0.00 0.06 -0.04 1.64 1.67 1wvkA5 LEU 8 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 1wvkA5 LEU 8 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 1wvkA5 GLU 9 H 0.04 -0.09 -0.19 -0.55 8.60 7.82 1wvkA5 GLU 9 HA 0.02 0.27 0.82 -0.75 4.29 4.65 1wvkA5 GLU 9 HB2 0.09 0.09 -0.35 -0.04 2.09 1.89 1wvkA5 GLU 9 HB3 0.13 -0.20 0.03 -0.04 1.99 1.91 1wvkA5 GLU 9 HG2 0.07 0.00 -0.19 -0.04 2.34 2.19 1wvkA5 GLU 9 HG3 0.07 0.04 -0.05 -0.04 2.34 2.37 1wvkA5 GLY 10 H 0.07 -0.02 -0.00 -0.55 8.43 7.93 1wvkA5 GLY 10 HA2 0.02 0.29 0.94 -0.51 4.01 4.75 1wvkA5 GLY 10 HA3 0.04 0.02 0.34 -0.51 4.01 3.89 1wvkA5 GLY 11 H 0.05 0.06 0.05 -0.55 8.43 8.04 1wvkA5 GLY 11 HA2 0.03 0.07 -0.00 -0.51 4.01 3.60 1wvkA5 GLY 11 HA3 0.02 0.13 0.82 -0.51 4.01 4.48 1wvkA5 GLY 12 H 0.02 0.43 0.20 -0.55 8.43 8.53 1wvkA5 GLY 12 HA2 0.01 0.25 0.87 -0.51 4.01 4.62 1wvkA5 GLY 12 HA3 0.01 -0.05 0.43 -0.51 4.01 3.89 1wvkA5 ASN 13 H 0.01 0.21 0.28 -0.55 8.53 8.49 1wvkA5 ASN 13 HA 0.01 0.17 0.77 -0.75 4.76 4.96 1wvkA5 ASN 13 HB2 0.00 -0.07 -0.04 -0.04 2.88 2.72 1wvkA5 ASN 13 HB3 0.00 0.19 -0.18 -0.04 2.79 2.76 1wvkA5 ASN 13 HD21 0.00 0.09 -0.11 -0.04 7.03 6.97 1wvkA5 ASN 13 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1wvkA5 ALA 14 H 0.00 0.20 0.03 -0.55 8.40 8.09 1wvkA5 ALA 14 HA 0.00 0.02 0.35 -0.75 4.34 3.97 1wvkA5 ALA 14 HB3 0.00 0.08 -0.04 -0.04 1.41 1.41 1wvkA5 GLN 15 H 0.00 0.20 0.07 -0.55 8.47 8.19 1wvkA5 GLN 15 HA 0.00 0.00 0.45 -0.75 4.36 4.06 1wvkA5 GLN 15 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.10 1wvkA5 GLN 15 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1wvkA5 GLN 15 HG2 -0.00 0.08 0.02 -0.04 2.40 2.45 1wvkA5 GLN 15 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 1wvkA5 GLN 15 HE21 0.00 0.04 0.04 -0.04 6.97 7.00 1wvkA5 GLN 15 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1wvkA5 LYS 16 H 0.00 0.17 0.05 -0.55 8.42 8.09 1wvkA5 LYS 16 HA 0.00 0.10 0.37 -0.75 4.32 4.04 1wvkA5 LYS 16 HB2 0.00 0.18 0.16 -0.04 1.87 2.16 1wvkA5 LYS 16 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 1wvkA5 LYS 16 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1wvkA5 LYS 16 HG3 0.00 -0.08 -0.17 -0.04 1.46 1.16 1wvkA5 LYS 16 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 1wvkA5 LYS 16 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1wvkA5 LYS 16 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1wvkA5 LYS 16 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1wvkA5 SER 17 H 0.00 0.47 -1.31 -0.55 8.46 7.08 1wvkA5 SER 17 HA 0.00 0.07 0.26 -0.75 4.49 4.07 1wvkA5 SER 17 HB2 0.00 0.16 0.19 -0.04 3.95 4.26 1wvkA5 SER 17 HB3 0.00 -0.35 0.01 -0.04 3.93 3.55 1wvkA5 ALA 18 H 0.00 0.05 -1.04 -0.55 8.40 6.87 1wvkA5 ALA 18 HA 0.00 0.14 0.38 -0.75 4.34 4.11 1wvkA5 ALA 18 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1wvkA5 MET 19 H 0.00 -0.13 -0.13 -0.55 8.47 7.67 1wvkA5 MET 19 HA 0.00 0.18 0.55 -0.75 4.52 4.50 1wvkA5 MET 19 HB2 0.00 0.14 -0.18 -0.04 2.15 2.07 1wvkA5 MET 19 HB3 0.00 -0.04 -0.05 -0.04 2.03 1.90 1wvkA5 MET 19 HG2 0.00 -0.01 -0.14 -0.04 2.63 2.44 1wvkA5 MET 19 HG3 0.00 0.03 0.08 -0.04 2.56 2.63 1wvkA5 MET 19 HE3 0.00 0.01 -0.02 -0.04 2.10 2.04 1wvkA5 ALA 20 H 0.00 -0.03 0.14 -0.55 8.40 7.97 1wvkA5 ALA 20 HA 0.00 0.10 0.21 -0.75 4.34 3.90 1wvkA5 ALA 20 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 1wvkA5 ARG 21 H 0.00 -0.05 -0.64 -0.55 8.46 7.22 1wvkA5 ARG 21 HA 0.00 0.06 0.33 -0.75 4.34 3.97 1wvkA5 ARG 21 HB2 0.01 -0.09 -0.13 -0.04 1.90 1.65 1wvkA5 ARG 21 HB3 0.00 -0.16 0.02 -0.04 1.80 1.62 1wvkA5 ARG 21 HG2 0.00 0.05 -0.12 -0.04 1.67 1.56 1wvkA5 ARG 21 HG3 0.01 -0.09 -0.07 -0.04 1.67 1.47 1wvkA5 ARG 21 HD2 0.01 -0.05 -0.13 -0.04 3.22 3.01 1wvkA5 ARG 21 HD3 0.01 -0.05 0.11 -0.04 3.22 3.24 1wvkA5 ALA 22 H 0.00 0.23 -0.15 -0.55 8.40 7.93 1wvkA5 ALA 22 HA 0.01 0.01 0.22 -0.75 4.34 3.82 1wvkA5 ALA 22 HB3 0.00 0.04 -0.05 -0.04 1.41 1.37 1wvkA5 LYS 23 H 0.01 -0.07 -0.49 -0.55 8.42 7.31 1wvkA5 LYS 23 HA 0.01 -0.05 0.31 -0.75 4.32 3.84 1wvkA5 LYS 23 HB2 0.02 0.23 0.38 -0.04 1.87 2.45 1wvkA5 LYS 23 HB3 0.02 -0.09 -0.09 -0.04 1.79 1.59 1wvkA5 LYS 23 HG2 0.01 0.15 0.02 -0.04 1.46 1.61 1wvkA5 LYS 23 HG3 0.01 -0.12 -0.22 -0.04 1.46 1.09 1wvkA5 LYS 23 HD2 0.01 0.07 -0.10 -0.04 1.69 1.63 1wvkA5 LYS 23 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 1wvkA5 LYS 23 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1wvkA5 LYS 23 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1wvkA5 ASN 24 H 0.01 0.06 0.08 -0.55 8.53 8.14 1wvkA5 ASN 24 HA 0.02 0.20 0.75 -0.75 4.76 4.98 1wvkA5 ASN 24 HB2 0.01 0.28 -0.18 -0.04 2.88 2.94 1wvkA5 ASN 24 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.67 1wvkA5 ASN 24 HD21 -0.01 0.13 0.04 -0.04 7.03 7.15 1wvkA5 ASN 24 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1wvkA5 LEU 25 H 0.01 0.33 0.05 -0.55 8.37 8.22 1wvkA5 LEU 25 HA 0.02 0.01 0.60 -0.75 4.35 4.22 1wvkA5 LEU 25 HB2 0.04 -0.10 -0.19 -0.04 1.64 1.35 1wvkA5 LEU 25 HB3 0.04 0.07 0.11 -0.04 1.64 1.81 1wvkA5 LEU 25 HG 0.07 0.03 -0.05 -0.04 1.64 1.65 1wvkA5 LEU 25 HD13 0.05 0.01 -0.32 -0.04 0.93 0.63 1wvkA5 LEU 25 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 1wvkA5 GLU 26 H 0.01 0.04 0.10 -0.55 8.60 8.20 1wvkA5 GLU 26 HA 0.00 0.31 1.05 -0.75 4.29 4.90 1wvkA5 GLU 26 HB2 0.01 -0.17 0.24 -0.04 2.09 2.13 1wvkA5 GLU 26 HB3 0.01 0.13 0.10 -0.04 1.99 2.18 1wvkA5 GLU 26 HG2 -0.02 0.10 -0.03 -0.04 2.34 2.35 1wvkA5 GLU 26 HG3 -0.00 -0.11 -0.09 -0.04 2.34 2.09 1wvkA5 LYS 27 H 0.02 0.06 0.20 -0.55 8.42 8.14 1wvkA5 LYS 27 HA 0.03 0.29 0.90 -0.75 4.32 4.79 1wvkA5 LYS 27 HB2 0.03 0.04 0.08 -0.04 1.87 1.97 1wvkA5 LYS 27 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 1wvkA5 LYS 27 HG2 0.01 -0.13 0.09 -0.04 1.46 1.39 1wvkA5 LYS 27 HG3 0.01 0.26 -0.10 -0.04 1.46 1.59 1wvkA5 LYS 27 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1wvkA5 LYS 27 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1wvkA5 LYS 27 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 1wvkA5 LYS 27 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1wvkA5 ALA 28 H 0.01 -0.21 0.05 -0.55 8.40 7.71 1wvkA5 ALA 28 HA 0.01 -0.02 0.30 -0.75 4.34 3.88 1wvkA5 ALA 28 HB3 0.01 0.06 0.01 -0.04 1.41 1.46 1wvkA5 LYS 29 H 0.00 0.10 0.16 -0.55 8.42 8.13 1wvkA5 LYS 29 HA 0.00 0.20 0.80 -0.75 4.32 4.57 1wvkA5 LYS 29 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1wvkA5 LYS 29 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 1wvkA5 LYS 29 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.39 1wvkA5 LYS 29 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1wvkA5 LYS 29 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1wvkA5 LYS 29 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1wvkA5 LYS 29 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1wvkA5 LYS 29 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1wvkA5 ALA 30 H -0.00 0.03 0.03 -0.55 8.40 7.91 1wvkA5 ALA 30 HA -0.00 0.17 0.97 -0.75 4.34 4.72 1wvkA5 ALA 30 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 1wvkA5 ALA 31 H -0.00 0.12 0.07 -0.55 8.40 8.04 1wvkA5 ALA 31 HA -0.02 0.19 0.79 -0.75 4.34 4.55 1wvkA5 ALA 31 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1wvkA5 GLY 32 H -0.00 0.11 0.10 -0.55 8.43 8.09 1wvkA5 GLY 32 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1wvkA5 GLY 32 HA3 -0.00 0.15 0.64 -0.51 4.01 4.28 1wvkA5 LYS 33 H -0.00 0.29 0.15 -0.55 8.42 8.30 1wvkA5 LYS 33 HA -0.01 0.14 0.66 -0.75 4.32 4.36 1wvkA5 LYS 33 HB2 -0.01 0.20 0.10 -0.04 1.87 2.12 1wvkA5 LYS 33 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1wvkA5 LYS 33 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1wvkA5 LYS 33 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.41 1wvkA5 LYS 33 HD2 -0.01 -0.17 -0.09 -0.04 1.69 1.38 1wvkA5 LYS 33 HD3 -0.01 0.12 0.06 -0.04 1.68 1.81 1wvkA5 LYS 33 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 1wvkA5 LYS 33 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1wvkA5 GLY 34 H 0.00 0.23 -0.22 -0.55 8.43 7.90 1wvkA5 GLY 34 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 1wvkA5 GLY 34 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 1wvkA5 SER 35 H 0.00 0.11 -0.01 -0.55 8.46 8.01 1wvkA5 SER 35 HA 0.02 0.14 0.46 -0.75 4.49 4.35 1wvkA5 SER 35 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 1wvkA5 SER 35 HB3 0.00 0.06 -0.00 -0.04 3.93 3.95 1wvkA5 GLN 36 H -0.01 0.03 -0.26 -0.55 8.47 7.69 1wvkA5 GLN 36 HA -0.01 0.10 0.28 -0.75 4.36 3.98 1wvkA5 GLN 36 HB2 -0.02 0.33 -0.00 -0.04 2.15 2.41 1wvkA5 GLN 36 HB3 -0.07 -0.16 -0.01 -0.04 2.02 1.73 1wvkA5 GLN 36 HG2 -0.13 0.02 -0.01 -0.04 2.40 2.25 1wvkA5 GLN 36 HG3 -0.07 -0.05 -0.17 -0.04 2.39 2.07 1wvkA5 GLN 36 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1wvkA5 GLN 36 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.53 1wvkA5 LEU 37 H -0.05 0.22 0.04 -0.55 8.37 8.03 1wvkA5 LEU 37 HA -0.03 0.19 0.95 -0.75 4.35 4.70 1wvkA5 LEU 37 HB2 -0.05 0.01 0.18 -0.04 1.64 1.73 1wvkA5 LEU 37 HB3 -0.03 0.05 0.03 -0.04 1.64 1.64 1wvkA5 LEU 37 HG -0.08 -0.04 -0.09 -0.04 1.64 1.39 1wvkA5 LEU 37 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.84 1wvkA5 LEU 37 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 1wvkA5 GLU 38 H -0.02 0.28 0.03 -0.55 8.60 8.34 1wvkA5 GLU 38 HA -0.01 0.18 0.67 -0.75 4.29 4.37 1wvkA5 GLU 38 HB2 -0.01 -0.02 -0.16 -0.04 2.09 1.86 1wvkA5 GLU 38 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1wvkA5 GLU 38 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.15 1wvkA5 GLU 38 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1wvkA5 ALA 39 H -0.01 0.17 0.14 -0.55 8.40 8.15 1wvkA5 ALA 39 HA -0.01 0.22 0.87 -0.75 4.34 4.67 1wvkA5 ALA 39 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1wvkA5 ASN 40 H -0.01 0.12 0.14 -0.55 8.53 8.24 1wvkA5 ASN 40 HA -0.01 0.07 0.59 -0.75 4.76 4.65 1wvkA5 ASN 40 HB2 -0.00 0.01 0.12 -0.04 2.88 2.96 1wvkA5 ASN 40 HB3 -0.00 0.00 0.05 -0.04 2.79 2.79 1wvkA5 ASN 40 HD21 -0.00 -0.02 0.10 -0.04 7.03 7.06 1wvkA5 ASN 40 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 1wvkA5 LYS 41 H -0.01 0.09 0.23 -0.55 8.42 8.17 1wvkA5 LYS 41 HA -0.01 -0.04 0.29 -0.75 4.32 3.81 1wvkA5 LYS 41 HB2 -0.01 0.27 0.29 -0.04 1.87 2.38 1wvkA5 LYS 41 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 1wvkA5 LYS 41 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.28 1wvkA5 LYS 41 HG3 -0.01 -0.00 -0.48 -0.04 1.46 0.94 1wvkA5 LYS 41 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.66 1wvkA5 LYS 41 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1wvkA5 LYS 41 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1wvkA5 LYS 41 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1wvkA5 LYS 42 H -0.01 0.15 0.01 -0.55 8.42 8.01 1wvkA5 LYS 42 HA -0.01 0.05 0.27 -0.75 4.32 3.88 1wvkA5 LYS 42 HB2 -0.01 0.25 -0.09 -0.04 1.87 1.98 1wvkA5 LYS 42 HB3 -0.01 -0.02 -0.19 -0.04 1.79 1.53 1wvkA5 LYS 42 HG2 -0.01 0.02 -0.35 -0.04 1.46 1.08 1wvkA5 LYS 42 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1wvkA5 LYS 42 HD2 -0.01 0.26 0.01 -0.04 1.69 1.92 1wvkA5 LYS 42 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1wvkA5 LYS 42 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1wvkA5 LYS 42 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1wvkA5 ALA 43 H -0.01 0.48 -0.44 -0.55 8.40 7.89 1wvkA5 ALA 43 HA -0.00 0.11 0.37 -0.75 4.34 4.07 1wvkA5 ALA 43 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 1wvkA5 MET 44 H -0.01 -0.08 -0.03 -0.55 8.47 7.80 1wvkA5 MET 44 HA -0.02 0.07 0.17 -0.75 4.52 3.99 1wvkA5 MET 44 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.02 1wvkA5 MET 44 HB3 -0.01 0.27 0.24 -0.04 2.03 2.50 1wvkA5 MET 44 HG2 -0.00 0.06 -0.15 -0.04 2.63 2.50 1wvkA5 MET 44 HG3 -0.01 -0.10 -0.35 -0.04 2.56 2.07 1wvkA5 MET 44 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1wvkA5 SER 45 H -0.02 0.05 0.08 -0.55 8.46 8.02 1wvkA5 SER 45 HA -0.02 0.01 0.44 -0.75 4.49 4.17 1wvkA5 SER 45 HB2 -0.01 0.49 0.21 -0.04 3.95 4.61 1wvkA5 SER 45 HB3 -0.01 -0.18 0.19 -0.04 3.93 3.89 1wvkA5 ILE 46 H -0.03 0.65 0.50 -0.55 8.25 8.83 1wvkA5 ILE 46 HA -0.15 0.14 0.77 -0.75 4.18 4.18 1wvkA5 ILE 46 HB -0.06 -0.11 -0.19 -0.04 1.89 1.49 1wvkA5 ILE 46 HG12 -0.11 0.10 -0.20 -0.04 1.49 1.24 1wvkA5 ILE 46 HG13 -0.05 -0.16 -0.70 -0.04 1.21 0.26 1wvkA5 ILE 46 HG23 -0.83 0.02 -0.15 -0.04 0.93 -0.06 1wvkA5 ILE 46 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1wvkA5 GLN 47 H -0.26 0.14 0.11 -0.55 8.47 7.92 1wvkA5 GLN 47 HA -0.01 0.57 1.12 -0.75 4.36 5.29 1wvkA5 GLN 47 HB2 -0.03 -0.07 -0.00 -0.04 2.15 2.01 1wvkA5 GLN 47 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 1wvkA5 GLN 47 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 1wvkA5 GLN 47 HG3 0.02 -0.17 -0.07 -0.04 2.39 2.12 1wvkA5 GLN 47 HE21 -0.02 -0.07 -0.19 -0.04 6.97 6.65 1wvkA5 GLN 47 HE22 -0.01 0.21 -0.42 -0.04 7.69 7.43 1wvkA5 CYS 48 H 0.09 0.66 0.21 -0.55 8.50 8.91 1wvkA5 CYS 48 HA 0.33 0.20 0.43 -0.75 4.58 4.79 1wvkA5 CYS 48 HB2 0.26 0.08 -0.12 -0.04 2.97 3.15 1wvkA5 CYS 48 HB3 0.13 -0.31 0.09 -0.04 2.97 2.83 1wvkA5 LYS 49 H 0.27 0.84 0.34 -0.55 8.42 9.32 1wvkA5 LYS 49 HA 0.16 0.09 0.30 -0.75 4.32 4.11 1wvkA5 LYS 49 HB2 0.17 0.04 -0.12 -0.04 1.87 1.93 1wvkA5 LYS 49 HB3 0.11 -0.04 0.03 -0.04 1.79 1.86 1wvkA5 LYS 49 HG2 0.07 0.00 0.01 -0.04 1.46 1.50 1wvkA5 LYS 49 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.42 1wvkA5 LYS 49 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 1wvkA5 LYS 49 HD3 0.03 0.19 0.03 -0.04 1.68 1.89 1wvkA5 LYS 49 HE2 0.06 -0.08 -0.11 -0.04 2.99 2.82 1wvkA5 LYS 49 HE3 0.04 -0.04 -0.12 -0.04 2.99 2.84 1wvkA5 VAL 50 H 0.14 0.02 -0.19 -0.55 8.24 7.66 1wvkA5 VAL 50 HA 0.06 0.11 0.23 -0.75 4.13 3.78 1wvkA5 VAL 50 HB 0.05 0.05 0.06 -0.04 2.12 2.24 1wvkA5 VAL 50 HG13 0.10 -0.00 0.03 -0.04 0.97 1.06 1wvkA5 VAL 50 HG23 0.06 -0.03 -0.13 -0.04 0.95 0.81 1wvkA5 CYS 51 H 0.08 0.12 -0.71 -0.55 8.50 7.43 1wvkA5 CYS 51 HA 0.04 0.15 0.49 -0.75 4.58 4.50 1wvkA5 CYS 51 HB2 0.03 0.19 -0.14 -0.04 2.97 3.00 1wvkA5 CYS 51 HB3 0.02 -0.24 -0.07 -0.04 2.97 2.65 1wvkA5 MET 52 H 0.03 0.02 -0.07 -0.55 8.47 7.90 1wvkA5 MET 52 HA 0.04 0.16 0.45 -0.75 4.52 4.42 1wvkA5 MET 52 HB2 0.02 0.27 -0.05 -0.04 2.15 2.36 1wvkA5 MET 52 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 1wvkA5 MET 52 HG2 0.01 -0.03 0.09 -0.04 2.63 2.65 1wvkA5 MET 52 HG3 0.02 0.02 0.09 -0.04 2.56 2.65 1wvkA5 MET 52 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 1wvkA5 GLN 53 H 0.05 0.10 0.21 -0.55 8.47 8.28 1wvkA5 GLN 53 HA -0.04 0.29 0.97 -0.75 4.36 4.84 1wvkA5 GLN 53 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.08 1wvkA5 GLN 53 HB3 -0.11 0.00 0.21 -0.04 2.02 2.08 1wvkA5 GLN 53 HG2 0.01 -0.29 -0.07 -0.04 2.40 2.01 1wvkA5 GLN 53 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.37 1wvkA5 GLN 53 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 1wvkA5 GLN 53 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 1wvkA5 THR 54 H -0.17 0.16 0.23 -0.55 8.28 7.95 1wvkA5 THR 54 HA -0.05 0.52 1.24 -0.75 4.39 5.35 1wvkA5 THR 54 HB -0.10 -0.08 0.14 -0.04 4.32 4.23 1wvkA5 THR 54 HG23 -0.05 0.08 -0.00 -0.04 1.22 1.21 1wvkA5 PHE 55 H 0.03 0.78 0.43 -0.55 8.34 9.03 1wvkA5 PHE 55 HA -0.04 0.14 0.71 -0.75 4.62 4.68 1wvkA5 PHE 55 HB2 -0.17 -0.01 -0.13 -0.04 3.15 2.81 1wvkA5 PHE 55 HB3 -0.06 -0.05 0.08 -0.04 3.06 2.99 1wvkA5 PHE 55 HD2 -0.07 -0.01 -0.23 -0.04 7.28 6.93 1wvkA5 PHE 55 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.24 1wvkA5 PHE 55 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.21 1wvkA5 ILE 56 H 0.18 0.17 0.14 -0.55 8.25 8.19 1wvkA5 ILE 56 HA 0.02 0.15 0.78 -0.75 4.18 4.37 1wvkA5 ILE 56 HB 0.02 0.05 -0.02 -0.04 1.89 1.90 1wvkA5 ILE 56 HG12 0.01 0.05 -0.10 -0.04 1.49 1.42 1wvkA5 ILE 56 HG13 0.02 -0.03 -0.43 -0.04 1.21 0.72 1wvkA5 ILE 56 HG23 0.06 -0.01 0.05 -0.04 0.93 0.99 1wvkA5 ILE 56 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1wvkA5 CYS 57 H 0.01 0.16 0.10 -0.55 8.50 8.22 1wvkA5 CYS 57 HA 0.01 0.15 0.90 -0.75 4.58 4.88 1wvkA5 CYS 57 HB2 -0.00 0.24 0.20 -0.04 2.97 3.37 1wvkA5 CYS 57 HB3 -0.01 0.06 0.02 -0.04 2.97 3.00 1wvkA5 THR 58 H 0.02 0.43 -0.16 -0.55 8.28 8.02 1wvkA5 THR 58 HA 0.01 0.10 0.55 -0.75 4.39 4.29 1wvkA5 THR 58 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1wvkA5 THR 58 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1wvkA5 THR 59 H 0.01 0.13 -0.33 -0.55 8.28 7.54 1wvkA5 THR 59 HA 0.01 0.23 0.50 -0.75 4.39 4.38 1wvkA5 THR 59 HB 0.02 -0.07 -0.07 -0.04 4.32 4.15 1wvkA5 THR 59 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1wvkA5 SER 60 H 0.01 0.19 0.09 -0.55 8.46 8.21 1wvkA5 SER 60 HA 0.00 0.21 0.29 -0.75 4.49 4.24 1wvkA5 SER 60 HB2 0.01 -0.10 0.14 -0.04 3.95 3.96 1wvkA5 SER 60 HB3 0.00 0.09 0.22 -0.04 3.93 4.20 1wvkA5 GLU 61 H 0.02 0.20 -1.15 -0.55 8.60 7.12 1wvkA5 GLU 61 HA 0.06 0.05 0.29 -0.75 4.29 3.93 1wvkA5 GLU 61 HB2 0.01 0.08 -0.05 -0.04 2.09 2.08 1wvkA5 GLU 61 HB3 0.02 0.13 0.25 -0.04 1.99 2.36 1wvkA5 GLU 61 HG2 0.13 -0.06 -0.15 -0.04 2.34 2.22 1wvkA5 GLU 61 HG3 0.13 -0.01 -0.01 -0.04 2.34 2.41 1wvkA5 VAL 62 H 0.02 0.90 -0.10 -0.55 8.24 8.51 1wvkA5 VAL 62 HA 0.01 0.10 0.39 -0.75 4.13 3.88 1wvkA5 VAL 62 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1wvkA5 VAL 62 HG13 -0.00 0.05 0.11 -0.04 0.97 1.09 1wvkA5 VAL 62 HG23 0.01 0.07 0.04 -0.04 0.95 1.02 1wvkA5 LYS 63 H 0.02 0.06 -0.33 -0.55 8.42 7.63 1wvkA5 LYS 63 HA 0.03 0.13 0.35 -0.75 4.32 4.09 1wvkA5 LYS 63 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1wvkA5 LYS 63 HB3 0.02 -0.10 -0.01 -0.04 1.79 1.66 1wvkA5 LYS 63 HG2 0.03 0.05 0.04 -0.04 1.46 1.53 1wvkA5 LYS 63 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 1wvkA5 LYS 63 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.48 1wvkA5 LYS 63 HD3 0.03 0.00 -0.39 -0.04 1.68 1.29 1wvkA5 LYS 63 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1wvkA5 LYS 63 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1wvkA5 CYS 64 H 0.04 0.08 -0.52 -0.55 8.50 7.55 1wvkA5 CYS 64 HA 0.04 0.06 0.42 -0.75 4.58 4.35 1wvkA5 CYS 64 HB2 0.09 0.21 0.13 -0.04 2.97 3.36 1wvkA5 CYS 64 HB3 0.06 0.11 0.13 -0.04 2.97 3.23 1wvkA5 ARG 65 H 0.06 0.33 -0.13 -0.55 8.46 8.18 1wvkA5 ARG 65 HA 0.17 0.03 0.45 -0.75 4.34 4.23 1wvkA5 ARG 65 HB2 0.02 0.17 0.21 -0.04 1.90 2.26 1wvkA5 ARG 65 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 1wvkA5 ARG 65 HG2 -0.23 -0.03 -0.00 -0.04 1.67 1.36 1wvkA5 ARG 65 HG3 0.00 0.10 -0.18 -0.04 1.67 1.55 1wvkA5 ARG 65 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.11 1wvkA5 ARG 65 HD3 -0.14 0.03 -0.01 -0.04 3.22 3.06 1wvkA5 GLU 66 H 0.06 0.48 -0.21 -0.55 8.60 8.38 1wvkA5 GLU 66 HA 0.04 0.05 0.32 -0.75 4.29 3.95 1wvkA5 GLU 66 HB2 0.06 0.11 0.10 -0.04 2.09 2.32 1wvkA5 GLU 66 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 1wvkA5 GLU 66 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1wvkA5 GLU 66 HG3 0.04 0.28 0.17 -0.04 2.34 2.78 1wvkA5 HIS 67 H 0.14 0.31 -0.28 -0.55 8.41 8.04 1wvkA5 HIS 67 HA 0.02 0.11 0.44 -0.75 4.63 4.44 1wvkA5 HIS 67 HB2 0.02 0.00 0.10 -0.04 3.26 3.34 1wvkA5 HIS 67 HB3 0.02 0.06 0.10 -0.04 3.20 3.33 1wvkA5 HIS 67 HD2 0.01 -0.12 -0.14 -0.04 6.97 6.68 1wvkA5 HIS 67 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1wvkA5 ALA 68 H 0.13 0.34 -0.39 -0.55 8.40 7.93 1wvkA5 ALA 68 HA 0.10 -0.10 0.61 -0.75 4.34 4.20 1wvkA5 ALA 68 HB3 0.01 0.08 0.16 -0.04 1.41 1.63 1wvkA5 GLU 69 H 0.06 0.74 0.05 -0.55 8.60 8.91 1wvkA5 GLU 69 HA 0.03 0.09 0.38 -0.75 4.29 4.04 1wvkA5 GLU 69 HB2 0.00 -0.02 0.06 -0.04 2.09 2.10 1wvkA5 GLU 69 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 1wvkA5 GLU 69 HG2 0.04 0.09 0.12 -0.04 2.34 2.55 1wvkA5 GLU 69 HG3 0.03 0.05 -0.15 -0.04 2.34 2.23 1wvkA5 ALA 70 H 0.04 0.15 -0.68 -0.55 8.40 7.36 1wvkA5 ALA 70 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1wvkA5 ALA 70 HB3 -0.12 0.07 0.07 -0.04 1.41 1.39 1wvkA5 LYS 71 H 0.06 0.24 -0.53 -0.55 8.42 7.64 1wvkA5 LYS 71 HA -0.10 0.16 0.86 -0.75 4.32 4.49 1wvkA5 LYS 71 HB2 0.02 -0.06 0.20 -0.04 1.87 1.99 1wvkA5 LYS 71 HB3 -0.03 -0.08 0.02 -0.04 1.79 1.66 1wvkA5 LYS 71 HG2 -0.13 -0.00 -0.31 -0.04 1.46 0.98 1wvkA5 LYS 71 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1wvkA5 LYS 71 HD2 -0.05 -0.08 -0.00 -0.04 1.69 1.52 1wvkA5 LYS 71 HD3 -0.07 0.27 0.02 -0.04 1.68 1.86 1wvkA5 LYS 71 HE2 -0.10 0.00 -0.06 -0.04 2.99 2.79 1wvkA5 LYS 71 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1wvkA5 HIS 72 H 0.06 0.06 0.22 -0.55 8.41 8.21 1wvkA5 HIS 72 HA -0.07 -0.15 0.37 -0.75 4.63 4.03 1wvkA5 HIS 72 HB2 -0.14 -0.08 0.06 -0.04 3.26 3.06 1wvkA5 HIS 72 HB3 -0.13 0.07 0.04 -0.04 3.20 3.14 1wvkA5 HIS 72 HD2 -0.05 -0.00 -0.29 -0.04 6.97 6.58 1wvkA5 HIS 72 HE1 -0.04 -0.06 -0.01 -0.04 7.75 7.59 1wvkA5 PRO 73 HA -0.11 0.18 0.37 -0.51 4.44 4.37 1wvkA5 PRO 73 HB2 -0.03 -0.14 0.06 -0.04 2.28 2.13 1wvkA5 PRO 73 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 1wvkA5 PRO 73 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 1wvkA5 PRO 73 HG3 -0.06 0.14 -0.05 -0.04 2.03 2.02 1wvkA5 PRO 73 HD2 -0.01 -0.07 0.13 -0.04 3.68 3.68 1wvkA5 PRO 73 HD3 -0.03 0.06 -0.07 -0.04 3.65 3.57 1wvkA5 LYS 74 H -0.02 -0.16 -0.05 -0.55 8.42 7.64 1wvkA5 LYS 74 HA -0.01 0.20 0.37 -0.75 4.32 4.13 1wvkA5 LYS 74 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1wvkA5 LYS 74 HB3 -0.02 0.19 0.00 -0.04 1.79 1.93 1wvkA5 LYS 74 HG2 -0.01 -0.08 -0.27 -0.04 1.46 1.07 1wvkA5 LYS 74 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.31 1wvkA5 LYS 74 HD2 -0.02 0.13 -0.28 -0.04 1.69 1.48 1wvkA5 LYS 74 HD3 -0.02 -0.19 -0.16 -0.04 1.68 1.27 1wvkA5 LYS 74 HE2 -0.01 -0.08 -0.08 -0.04 2.99 2.78 1wvkA5 LYS 74 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1wvkA5 ALA 75 H -0.02 -0.09 0.05 -0.55 8.40 7.79 1wvkA5 ALA 75 HA -0.02 -0.11 0.31 -0.75 4.34 3.77 1wvkA5 ALA 75 HB3 -0.04 0.09 -0.14 -0.04 1.41 1.28 1wvkA5 ASP 76 H -0.00 0.02 0.04 -0.55 8.40 7.90 1wvkA5 ASP 76 HA 0.00 0.35 0.73 -0.75 4.63 4.96 1wvkA5 ASP 76 HB2 0.00 0.06 0.00 -0.04 2.71 2.74 1wvkA5 ASP 76 HB3 0.00 -0.23 0.25 -0.04 2.70 2.68 1wvkA5 VAL 77 H 0.01 0.18 0.17 -0.55 8.24 8.05 1wvkA5 VAL 77 HA 0.03 0.25 0.72 -0.75 4.13 4.38 1wvkA5 VAL 77 HB 0.04 0.06 0.11 -0.04 2.12 2.29 1wvkA5 VAL 77 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1wvkA5 VAL 77 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1wvkA5 VAL 78 H 0.01 -0.05 -0.18 -0.55 8.24 7.46 1wvkA5 VAL 78 HA -0.01 0.26 0.68 -0.75 4.13 4.31 1wvkA5 VAL 78 HB -0.04 0.07 -0.02 -0.04 2.12 2.09 1wvkA5 VAL 78 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.88 1wvkA5 VAL 78 HG23 -0.02 -0.03 -0.14 -0.04 0.95 0.73 1wvkA5 ALA 79 H 0.01 0.27 -1.02 -0.55 8.40 7.12 1wvkA5 ALA 79 HA -0.02 0.09 0.22 -0.75 4.34 3.88 1wvkA5 ALA 79 HB3 0.01 0.09 -0.05 -0.04 1.41 1.42 1wvkA5 CYS 80 H 0.04 0.07 -0.88 -0.55 8.50 7.18 1wvkA5 CYS 80 HA 0.12 0.12 0.61 -0.75 4.58 4.68 1wvkA5 CYS 80 HB2 0.19 0.06 -0.06 -0.04 2.97 3.12 1wvkA5 CYS 80 HB3 0.35 -0.11 0.07 -0.04 2.97 3.24 1wvkA5 PHE 81 H -0.01 0.53 -0.44 -0.55 8.34 7.88 1wvkA5 PHE 81 HA -0.03 0.14 0.14 -0.75 4.62 4.12 1wvkA5 PHE 81 HB2 -0.33 0.14 0.04 -0.04 3.15 2.95 1wvkA5 PHE 81 HB3 -0.38 -0.07 0.09 -0.04 3.06 2.66 1wvkA5 PHE 81 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 1wvkA5 PHE 81 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 1wvkA5 PHE 81 HZ -0.13 0.01 -0.02 -0.04 7.32 7.13 1wvkA5 PRO 82 HA -0.13 -0.01 0.25 -0.51 4.44 4.04 1wvkA5 PRO 82 HB2 -0.37 0.06 -0.05 -0.04 2.28 1.88 1wvkA5 PRO 82 HB3 -0.14 0.03 0.00 -0.04 2.02 1.87 1wvkA5 PRO 82 HG2 -0.15 0.11 0.01 -0.04 2.03 1.96 1wvkA5 PRO 82 HG3 -0.09 0.09 0.04 -0.04 2.03 2.03 1wvkA5 PRO 82 HD2 -0.28 0.12 0.03 -0.04 3.68 3.51 1wvkA5 PRO 82 HD3 -0.07 0.19 -0.12 -0.04 3.65 3.61 1wvkA5 HIS 83 H -0.51 0.15 -1.05 -0.55 8.41 6.46 1wvkA5 HIS 83 HA -0.16 0.21 0.79 -0.75 4.63 4.72 1wvkA5 HIS 83 HB2 -0.61 0.01 -0.07 -0.04 3.26 2.56 1wvkA5 HIS 83 HB3 -0.11 -0.04 0.03 -0.04 3.20 3.03 1wvkA5 HIS 83 HD2 -1.19 -0.01 -0.10 -0.04 6.97 5.62 1wvkA5 HIS 83 HE1 -0.16 0.04 -0.05 -0.04 7.75 7.53 1wvkA5 LEU 84 H -0.05 0.34 -0.15 -0.55 8.37 7.97 1wvkA5 LEU 84 HA 0.05 0.16 0.77 -0.75 4.35 4.57 1wvkA5 LEU 84 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 1wvkA5 LEU 84 HB3 0.01 -0.03 0.12 -0.04 1.64 1.71 1wvkA5 LEU 84 HG 0.30 0.09 -0.04 -0.04 1.64 1.95 1wvkA5 LEU 84 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1wvkA5 LEU 84 HD23 0.17 0.02 -0.19 -0.04 0.89 0.85 1wvkA5 LYS 85 H -0.03 0.19 -0.37 -0.55 8.42 7.66 1wvkA5 LYS 85 HA -0.01 -0.02 0.40 -0.75 4.32 3.93 1wvkA5 LYS 85 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1wvkA5 LYS 85 HB3 0.02 0.07 0.11 -0.04 1.79 1.95 1wvkA5 LYS 85 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.36 1wvkA5 LYS 85 HG3 0.00 -0.09 0.04 -0.04 1.46 1.37 1wvkA5 LYS 85 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1wvkA5 LYS 85 HD3 0.07 0.05 -0.55 -0.04 1.68 1.21 1wvkA5 LYS 85 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 1wvkA5 LYS 85 HE3 0.06 0.16 -0.08 -0.04 2.99 3.09 1wvkA5 LYS 86 H 0.06 0.13 -0.24 -0.55 8.42 7.82 1wvkA5 LYS 86 HA -0.37 0.05 0.06 -0.75 4.32 3.31 1wvkA5 LYS 86 HB2 -0.13 -0.03 -0.30 -0.04 1.87 1.37 1wvkA5 LYS 86 HB3 -0.08 0.24 -0.22 -0.04 1.79 1.68 1wvkA5 LYS 86 HG2 -0.21 0.01 0.03 -0.04 1.46 1.24 1wvkA5 LYS 86 HG3 -0.41 -0.03 -0.02 -0.04 1.46 0.96 1wvkA5 LYS 86 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.46 1wvkA5 LYS 86 HD3 -0.07 0.04 -0.03 -0.04 1.68 1.58 1wvkA5 LYS 86 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.81 1wvkA5 LYS 86 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86