============================================================================= 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 30.114 4.039 -12.074 -99.200 -91.000 HIS 3 0.900 34.812 -2.320 -10.307 -99.200 -91.000 HIS 4 0.900 25.786 -2.131 -14.916 -99.200 -91.000 HIS 5 0.900 25.793 -5.514 -7.231 -99.200 -91.000 HIS 6 0.900 18.721 -4.416 -9.737 -99.200 -91.000 HIS 7 0.900 22.607 1.791 -8.320 -99.200 -91.000 PHE 55 1.000 -8.743 -3.157 -3.541 -99.200 -91.000 HIS 67 0.900 -25.957 1.881 -0.702 -99.200 -91.000 HIS 72 0.900 -22.443 -8.504 0.744 -99.200 -91.000 PHE 81 1.000 -13.031 -2.944 2.923 -99.200 -91.000 HIS 83 0.900 -16.698 -3.081 5.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA10 GLY 1 HA2 -0.11 -0.11 0.22 -0.51 4.01 3.50 1wvkA10 GLY 1 HA3 -0.12 -0.01 0.14 -0.51 4.01 3.51 1wvkA10 HIS 2 H -0.39 0.03 0.08 -0.55 8.41 7.59 1wvkA10 HIS 2 HA -0.14 0.20 0.79 -0.75 4.63 4.72 1wvkA10 HIS 2 HB2 0.01 -0.05 0.19 -0.04 3.26 3.37 1wvkA10 HIS 2 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 1wvkA10 HIS 2 HD2 0.04 0.26 -0.33 -0.04 6.97 6.89 1wvkA10 HIS 2 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 1wvkA10 HIS 3 H 0.19 0.11 0.16 -0.55 8.41 8.32 1wvkA10 HIS 3 HA 0.10 0.19 0.83 -0.75 4.63 4.99 1wvkA10 HIS 3 HB2 0.06 -0.01 0.04 -0.04 3.26 3.31 1wvkA10 HIS 3 HB3 0.07 0.03 0.05 -0.04 3.20 3.31 1wvkA10 HIS 3 HD2 0.04 -0.00 0.00 -0.04 6.97 6.96 1wvkA10 HIS 3 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1wvkA10 HIS 4 H 0.29 0.16 0.15 -0.55 8.41 8.46 1wvkA10 HIS 4 HA 0.13 0.16 0.81 -0.75 4.63 4.97 1wvkA10 HIS 4 HB2 0.08 0.03 0.00 -0.04 3.26 3.33 1wvkA10 HIS 4 HB3 0.07 -0.01 0.12 -0.04 3.20 3.34 1wvkA10 HIS 4 HD2 0.03 -0.03 -0.23 -0.04 6.97 6.69 1wvkA10 HIS 4 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 1wvkA10 HIS 5 H -0.30 0.29 0.15 -0.55 8.41 8.00 1wvkA10 HIS 5 HA -0.02 0.05 0.56 -0.75 4.63 4.46 1wvkA10 HIS 5 HB2 -0.01 0.08 -0.19 -0.04 3.26 3.10 1wvkA10 HIS 5 HB3 -0.09 -0.02 -0.10 -0.04 3.20 2.95 1wvkA10 HIS 5 HD2 -0.06 -0.07 -0.15 -0.04 6.97 6.66 1wvkA10 HIS 5 HE1 0.01 -0.08 -0.00 -0.04 7.75 7.64 1wvkA10 HIS 6 H -0.36 0.11 0.12 -0.55 8.41 7.74 1wvkA10 HIS 6 HA -0.28 -0.01 0.51 -0.75 4.63 4.10 1wvkA10 HIS 6 HB2 -0.16 -0.03 0.14 -0.04 3.26 3.17 1wvkA10 HIS 6 HB3 -0.28 -0.01 0.14 -0.04 3.20 3.01 1wvkA10 HIS 6 HD2 -0.04 -0.05 0.06 -0.04 6.97 6.89 1wvkA10 HIS 6 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 1wvkA10 HIS 7 H -0.45 0.06 0.25 -0.55 8.41 7.72 1wvkA10 HIS 7 HA -0.08 0.13 0.57 -0.75 4.63 4.49 1wvkA10 HIS 7 HB2 -0.22 -0.01 0.12 -0.04 3.26 3.11 1wvkA10 HIS 7 HB3 -0.12 0.00 0.10 -0.04 3.20 3.14 1wvkA10 HIS 7 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.87 1wvkA10 HIS 7 HE1 -0.09 -0.01 0.03 -0.04 7.75 7.63 1wvkA10 LEU 8 H 0.06 0.11 0.11 -0.55 8.37 8.11 1wvkA10 LEU 8 HA 0.02 0.31 0.40 -0.75 4.35 4.32 1wvkA10 LEU 8 HB2 -0.02 0.18 0.32 -0.04 1.64 2.08 1wvkA10 LEU 8 HB3 0.01 -0.02 0.15 -0.04 1.64 1.75 1wvkA10 LEU 8 HG -0.06 -0.14 -0.37 -0.04 1.64 1.04 1wvkA10 LEU 8 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1wvkA10 LEU 8 HD23 -0.02 0.03 0.05 -0.04 0.89 0.90 1wvkA10 GLU 9 H 0.03 0.24 -0.76 -0.55 8.60 7.57 1wvkA10 GLU 9 HA 0.08 0.04 0.57 -0.75 4.29 4.24 1wvkA10 GLU 9 HB2 -0.01 0.11 0.18 -0.04 2.09 2.33 1wvkA10 GLU 9 HB3 0.09 -0.06 0.03 -0.04 1.99 2.00 1wvkA10 GLU 9 HG2 0.16 0.15 -0.18 -0.04 2.34 2.43 1wvkA10 GLU 9 HG3 -0.03 -0.10 0.02 -0.04 2.34 2.19 1wvkA10 GLY 10 H 0.07 0.23 0.10 -0.55 8.43 8.28 1wvkA10 GLY 10 HA2 0.04 -0.04 0.36 -0.51 4.01 3.86 1wvkA10 GLY 10 HA3 0.07 0.12 0.32 -0.51 4.01 4.01 1wvkA10 GLY 11 H 0.02 0.15 0.05 -0.55 8.43 8.10 1wvkA10 GLY 11 HA2 0.02 -0.04 0.29 -0.51 4.01 3.76 1wvkA10 GLY 11 HA3 0.01 0.16 0.34 -0.51 4.01 4.01 1wvkA10 GLY 12 H 0.01 0.50 0.19 -0.55 8.43 8.59 1wvkA10 GLY 12 HA2 -0.02 0.25 0.86 -0.51 4.01 4.59 1wvkA10 GLY 12 HA3 -0.04 0.05 0.31 -0.51 4.01 3.83 1wvkA10 ASN 13 H -0.00 0.20 -0.31 -0.55 8.53 7.87 1wvkA10 ASN 13 HA -0.00 0.24 0.96 -0.75 4.76 5.20 1wvkA10 ASN 13 HB2 -0.00 -0.25 0.06 -0.04 2.88 2.65 1wvkA10 ASN 13 HB3 -0.01 0.08 0.04 -0.04 2.79 2.85 1wvkA10 ASN 13 HD21 0.01 0.17 0.08 -0.04 7.03 7.25 1wvkA10 ASN 13 HD22 0.06 0.04 -0.08 -0.04 7.74 7.72 1wvkA10 ALA 14 H -0.01 0.17 0.14 -0.55 8.40 8.16 1wvkA10 ALA 14 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1wvkA10 ALA 14 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1wvkA10 GLN 15 H -0.01 0.09 0.12 -0.55 8.47 8.13 1wvkA10 GLN 15 HA -0.01 0.04 0.33 -0.75 4.36 3.97 1wvkA10 GLN 15 HB2 -0.01 0.02 -0.08 -0.04 2.15 2.05 1wvkA10 GLN 15 HB3 -0.01 0.22 0.21 -0.04 2.02 2.40 1wvkA10 GLN 15 HG2 -0.01 -0.05 0.17 -0.04 2.40 2.47 1wvkA10 GLN 15 HG3 -0.01 0.00 0.12 -0.04 2.39 2.46 1wvkA10 GLN 15 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1wvkA10 GLN 15 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 1wvkA10 LYS 16 H -0.01 0.21 0.11 -0.55 8.42 8.18 1wvkA10 LYS 16 HA -0.01 0.09 0.43 -0.75 4.32 4.08 1wvkA10 LYS 16 HB2 -0.01 0.01 -0.07 -0.04 1.87 1.75 1wvkA10 LYS 16 HB3 -0.01 0.09 -0.13 -0.04 1.79 1.70 1wvkA10 LYS 16 HG2 -0.01 0.35 0.17 -0.04 1.46 1.92 1wvkA10 LYS 16 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 1wvkA10 LYS 16 HD2 -0.01 -0.07 0.10 -0.04 1.69 1.67 1wvkA10 LYS 16 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.66 1wvkA10 LYS 16 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1wvkA10 LYS 16 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94 1wvkA10 SER 17 H -0.01 0.66 0.18 -0.55 8.46 8.75 1wvkA10 SER 17 HA -0.00 0.25 0.67 -0.75 4.49 4.65 1wvkA10 SER 17 HB2 -0.00 -0.43 -0.02 -0.04 3.95 3.46 1wvkA10 SER 17 HB3 -0.00 0.06 0.14 -0.04 3.93 4.08 1wvkA10 ALA 18 H -0.00 0.07 -0.39 -0.55 8.40 7.53 1wvkA10 ALA 18 HA -0.00 -0.03 0.24 -0.75 4.34 3.79 1wvkA10 ALA 18 HB3 -0.00 0.08 0.04 -0.04 1.41 1.49 1wvkA10 MET 19 H -0.00 0.09 -0.21 -0.55 8.47 7.80 1wvkA10 MET 19 HA -0.00 0.48 0.35 -0.75 4.52 4.59 1wvkA10 MET 19 HB2 -0.00 0.27 0.24 -0.04 2.15 2.62 1wvkA10 MET 19 HB3 -0.01 0.04 0.07 -0.04 2.03 2.09 1wvkA10 MET 19 HG2 -0.00 -0.06 -0.31 -0.04 2.63 2.21 1wvkA10 MET 19 HG3 -0.00 -0.18 -0.34 -0.04 2.56 1.99 1wvkA10 MET 19 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.98 1wvkA10 ALA 20 H -0.00 0.31 -0.66 -0.55 8.40 7.50 1wvkA10 ALA 20 HA -0.00 0.17 0.56 -0.75 4.34 4.32 1wvkA10 ALA 20 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1wvkA10 ARG 21 H -0.00 -0.02 -0.34 -0.55 8.46 7.54 1wvkA10 ARG 21 HA -0.00 0.01 0.34 -0.75 4.34 3.94 1wvkA10 ARG 21 HB2 -0.00 -0.21 0.06 -0.04 1.90 1.70 1wvkA10 ARG 21 HB3 -0.00 0.24 0.09 -0.04 1.80 2.10 1wvkA10 ARG 21 HG2 -0.00 -0.03 -0.32 -0.04 1.67 1.28 1wvkA10 ARG 21 HG3 -0.00 0.06 0.05 -0.04 1.67 1.73 1wvkA10 ARG 21 HD2 -0.00 -0.14 0.02 -0.04 3.22 3.06 1wvkA10 ARG 21 HD3 -0.00 0.07 -0.05 -0.04 3.22 3.20 1wvkA10 ALA 22 H -0.01 0.24 -0.04 -0.55 8.40 8.05 1wvkA10 ALA 22 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1wvkA10 ALA 22 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 1wvkA10 LYS 23 H -0.02 0.14 0.01 -0.55 8.42 7.99 1wvkA10 LYS 23 HA -0.03 0.26 0.56 -0.75 4.32 4.35 1wvkA10 LYS 23 HB2 -0.06 -0.01 -0.04 -0.04 1.87 1.72 1wvkA10 LYS 23 HB3 -0.05 0.07 0.11 -0.04 1.79 1.88 1wvkA10 LYS 23 HG2 -0.03 0.11 -0.12 -0.04 1.46 1.38 1wvkA10 LYS 23 HG3 -0.03 -0.10 -0.31 -0.04 1.46 0.98 1wvkA10 LYS 23 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 1wvkA10 LYS 23 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1wvkA10 LYS 23 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 1wvkA10 LYS 23 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1wvkA10 ASN 24 H -0.01 -0.07 -0.18 -0.55 8.53 7.72 1wvkA10 ASN 24 HA -0.02 0.17 0.33 -0.75 4.76 4.49 1wvkA10 ASN 24 HB2 0.01 -0.02 0.01 -0.04 2.88 2.83 1wvkA10 ASN 24 HB3 0.00 -0.11 0.02 -0.04 2.79 2.67 1wvkA10 ASN 24 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.97 1wvkA10 ASN 24 HD22 0.08 0.29 -0.30 -0.04 7.74 7.77 1wvkA10 LEU 25 H -0.01 -0.13 -0.31 -0.55 8.37 7.39 1wvkA10 LEU 25 HA 0.00 0.35 0.88 -0.75 4.35 4.83 1wvkA10 LEU 25 HB2 0.01 -0.02 -0.13 -0.04 1.64 1.46 1wvkA10 LEU 25 HB3 0.00 -0.19 0.10 -0.04 1.64 1.51 1wvkA10 LEU 25 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1wvkA10 LEU 25 HD13 0.00 -0.00 -0.47 -0.04 0.93 0.42 1wvkA10 LEU 25 HD23 0.01 0.03 -0.03 -0.04 0.89 0.85 1wvkA10 GLU 26 H -0.00 -0.00 -0.04 -0.55 8.60 8.01 1wvkA10 GLU 26 HA -0.01 -0.09 0.33 -0.75 4.29 3.76 1wvkA10 GLU 26 HB2 -0.01 0.15 -0.16 -0.04 2.09 2.03 1wvkA10 GLU 26 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1wvkA10 GLU 26 HG2 -0.01 -0.17 -0.26 -0.04 2.34 1.87 1wvkA10 GLU 26 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.26 1wvkA10 LYS 27 H -0.00 0.02 -0.02 -0.55 8.42 7.86 1wvkA10 LYS 27 HA -0.00 -0.10 0.34 -0.75 4.32 3.80 1wvkA10 LYS 27 HB2 -0.01 0.31 0.04 -0.04 1.87 2.18 1wvkA10 LYS 27 HB3 -0.00 -0.16 -0.22 -0.04 1.79 1.36 1wvkA10 LYS 27 HG2 -0.01 -0.08 -0.38 -0.04 1.46 0.95 1wvkA10 LYS 27 HG3 -0.01 0.11 -0.14 -0.04 1.46 1.39 1wvkA10 LYS 27 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1wvkA10 LYS 27 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1wvkA10 LYS 27 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1wvkA10 LYS 27 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.96 1wvkA10 ALA 28 H -0.00 0.08 0.08 -0.55 8.40 8.01 1wvkA10 ALA 28 HA 0.00 0.20 0.33 -0.75 4.34 4.12 1wvkA10 ALA 28 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1wvkA10 LYS 29 H -0.00 0.02 0.04 -0.55 8.42 7.93 1wvkA10 LYS 29 HA -0.00 0.32 0.91 -0.75 4.32 4.79 1wvkA10 LYS 29 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1wvkA10 LYS 29 HB3 -0.00 0.06 0.16 -0.04 1.79 1.97 1wvkA10 LYS 29 HG2 0.00 0.11 -0.08 -0.04 1.46 1.44 1wvkA10 LYS 29 HG3 0.00 -0.11 -0.14 -0.04 1.46 1.17 1wvkA10 LYS 29 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1wvkA10 LYS 29 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1wvkA10 LYS 29 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1wvkA10 LYS 29 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1wvkA10 ALA 30 H -0.00 -0.03 -0.42 -0.55 8.40 7.40 1wvkA10 ALA 30 HA -0.01 0.29 0.80 -0.75 4.34 4.67 1wvkA10 ALA 30 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 1wvkA10 ALA 31 H -0.00 0.06 -0.42 -0.55 8.40 7.48 1wvkA10 ALA 31 HA -0.01 0.04 0.50 -0.75 4.34 4.11 1wvkA10 ALA 31 HB3 -0.00 0.10 0.07 -0.04 1.41 1.54 1wvkA10 GLY 32 H -0.01 0.09 0.12 -0.55 8.43 8.09 1wvkA10 GLY 32 HA2 -0.01 0.24 0.73 -0.51 4.01 4.46 1wvkA10 GLY 32 HA3 -0.01 -0.10 0.38 -0.51 4.01 3.77 1wvkA10 LYS 33 H -0.02 0.07 0.11 -0.55 8.42 8.03 1wvkA10 LYS 33 HA -0.01 0.20 0.59 -0.75 4.32 4.35 1wvkA10 LYS 33 HB2 -0.02 -0.05 0.01 -0.04 1.87 1.76 1wvkA10 LYS 33 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1wvkA10 LYS 33 HG2 -0.02 0.02 -0.57 -0.04 1.46 0.85 1wvkA10 LYS 33 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 1wvkA10 LYS 33 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1wvkA10 LYS 33 HD3 -0.01 0.17 0.20 -0.04 1.68 1.99 1wvkA10 LYS 33 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1wvkA10 LYS 33 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1wvkA10 GLY 34 H -0.01 0.11 0.08 -0.55 8.43 8.06 1wvkA10 GLY 34 HA2 -0.01 0.17 0.89 -0.51 4.01 4.55 1wvkA10 GLY 34 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 1wvkA10 SER 35 H -0.01 0.15 0.10 -0.55 8.46 8.15 1wvkA10 SER 35 HA -0.02 0.08 0.41 -0.75 4.49 4.20 1wvkA10 SER 35 HB2 -0.02 0.27 -0.01 -0.04 3.95 4.15 1wvkA10 SER 35 HB3 -0.01 -0.10 -0.12 -0.04 3.93 3.65 1wvkA10 GLN 36 H -0.01 0.03 0.12 -0.55 8.47 8.06 1wvkA10 GLN 36 HA -0.01 0.18 0.52 -0.75 4.36 4.30 1wvkA10 GLN 36 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 1wvkA10 GLN 36 HB3 -0.01 -0.12 0.21 -0.04 2.02 2.06 1wvkA10 GLN 36 HG2 -0.01 0.06 0.03 -0.04 2.40 2.45 1wvkA10 GLN 36 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 1wvkA10 GLN 36 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1wvkA10 GLN 36 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1wvkA10 LEU 37 H -0.01 0.11 0.14 -0.55 8.37 8.07 1wvkA10 LEU 37 HA -0.01 0.13 0.43 -0.75 4.35 4.15 1wvkA10 LEU 37 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1wvkA10 LEU 37 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.57 1wvkA10 LEU 37 HG -0.01 0.08 -0.24 -0.04 1.64 1.44 1wvkA10 LEU 37 HD13 -0.01 0.01 0.05 -0.04 0.93 0.95 1wvkA10 LEU 37 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1wvkA10 GLU 38 H -0.01 -0.06 -0.16 -0.55 8.60 7.83 1wvkA10 GLU 38 HA -0.01 -0.09 0.34 -0.75 4.29 3.77 1wvkA10 GLU 38 HB2 -0.01 -0.12 -0.18 -0.04 2.09 1.74 1wvkA10 GLU 38 HB3 -0.01 0.25 -0.13 -0.04 1.99 2.06 1wvkA10 GLU 38 HG2 -0.01 0.08 -0.21 -0.04 2.34 2.16 1wvkA10 GLU 38 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.22 1wvkA10 ALA 39 H -0.01 0.07 0.10 -0.55 8.40 8.02 1wvkA10 ALA 39 HA -0.00 0.20 0.62 -0.75 4.34 4.40 1wvkA10 ALA 39 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1wvkA10 ASN 40 H -0.00 0.18 0.16 -0.55 8.53 8.32 1wvkA10 ASN 40 HA -0.01 0.13 0.41 -0.75 4.76 4.53 1wvkA10 ASN 40 HB2 -0.00 0.04 0.16 -0.04 2.88 3.04 1wvkA10 ASN 40 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.83 1wvkA10 ASN 40 HD21 -0.00 -0.03 -0.21 -0.04 7.03 6.75 1wvkA10 ASN 40 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 1wvkA10 LYS 41 H -0.00 0.06 -0.21 -0.55 8.42 7.71 1wvkA10 LYS 41 HA -0.00 0.27 0.61 -0.75 4.32 4.44 1wvkA10 LYS 41 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1wvkA10 LYS 41 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1wvkA10 LYS 41 HG2 -0.00 0.10 -0.09 -0.04 1.46 1.42 1wvkA10 LYS 41 HG3 -0.00 -0.08 -0.06 -0.04 1.46 1.28 1wvkA10 LYS 41 HD2 0.00 -0.05 0.01 -0.04 1.69 1.60 1wvkA10 LYS 41 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1wvkA10 LYS 41 HE2 0.00 0.07 0.02 -0.04 2.99 3.04 1wvkA10 LYS 41 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 1wvkA10 LYS 42 H -0.01 0.51 -0.72 -0.55 8.42 7.65 1wvkA10 LYS 42 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1wvkA10 LYS 42 HB2 -0.01 -0.12 0.13 -0.04 1.87 1.83 1wvkA10 LYS 42 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1wvkA10 LYS 42 HG2 -0.02 0.03 -0.27 -0.04 1.46 1.17 1wvkA10 LYS 42 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1wvkA10 LYS 42 HD2 -0.01 -0.13 0.03 -0.04 1.69 1.53 1wvkA10 LYS 42 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1wvkA10 LYS 42 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 1wvkA10 LYS 42 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1wvkA10 ALA 43 H -0.01 0.03 -0.20 -0.55 8.40 7.66 1wvkA10 ALA 43 HA -0.01 0.03 0.06 -0.75 4.34 3.67 1wvkA10 ALA 43 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.30 1wvkA10 MET 44 H -0.02 -0.02 0.05 -0.55 8.47 7.93 1wvkA10 MET 44 HA -0.04 0.06 0.61 -0.75 4.52 4.40 1wvkA10 MET 44 HB2 -0.02 0.09 0.26 -0.04 2.15 2.44 1wvkA10 MET 44 HB3 -0.02 0.05 0.09 -0.04 2.03 2.10 1wvkA10 MET 44 HG2 -0.03 0.04 -0.02 -0.04 2.63 2.58 1wvkA10 MET 44 HG3 -0.03 -0.09 0.01 -0.04 2.56 2.42 1wvkA10 MET 44 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1wvkA10 SER 45 H -0.04 0.32 0.28 -0.55 8.46 8.47 1wvkA10 SER 45 HA -0.02 0.17 0.78 -0.75 4.49 4.66 1wvkA10 SER 45 HB2 -0.01 0.47 0.27 -0.04 3.95 4.64 1wvkA10 SER 45 HB3 -0.01 -0.12 0.10 -0.04 3.93 3.86 1wvkA10 ILE 46 H -0.04 0.64 0.27 -0.55 8.25 8.57 1wvkA10 ILE 46 HA -0.18 0.19 0.88 -0.75 4.18 4.31 1wvkA10 ILE 46 HB -0.12 -0.08 -0.13 -0.04 1.89 1.52 1wvkA10 ILE 46 HG12 -0.14 0.04 -0.21 -0.04 1.49 1.14 1wvkA10 ILE 46 HG13 -0.07 -0.06 -0.46 -0.04 1.21 0.58 1wvkA10 ILE 46 HG23 -1.12 0.03 -0.20 -0.04 0.93 -0.41 1wvkA10 ILE 46 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1wvkA10 GLN 47 H -0.22 0.15 0.12 -0.55 8.47 7.98 1wvkA10 GLN 47 HA -0.07 0.51 0.94 -0.75 4.36 4.99 1wvkA10 GLN 47 HB2 -0.04 -0.05 0.03 -0.04 2.15 2.05 1wvkA10 GLN 47 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1wvkA10 GLN 47 HG2 -0.01 -0.13 -0.22 -0.04 2.40 2.00 1wvkA10 GLN 47 HG3 -0.03 0.05 -0.11 -0.04 2.39 2.26 1wvkA10 GLN 47 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 1wvkA10 GLN 47 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 1wvkA10 CYS 48 H -0.01 0.69 -0.00 -0.55 8.50 8.63 1wvkA10 CYS 48 HA 0.35 0.14 0.29 -0.75 4.58 4.61 1wvkA10 CYS 48 HB2 -0.01 0.09 -0.12 -0.04 2.97 2.90 1wvkA10 CYS 48 HB3 0.05 -0.40 0.08 -0.04 2.97 2.66 1wvkA10 LYS 49 H 0.28 0.85 0.35 -0.55 8.42 9.34 1wvkA10 LYS 49 HA 0.11 0.12 0.31 -0.75 4.32 4.10 1wvkA10 LYS 49 HB2 0.11 0.02 -0.03 -0.04 1.87 1.93 1wvkA10 LYS 49 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.81 1wvkA10 LYS 49 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.37 1wvkA10 LYS 49 HG3 -0.04 0.00 -0.06 -0.04 1.46 1.33 1wvkA10 LYS 49 HD2 0.03 0.03 -0.04 -0.04 1.69 1.66 1wvkA10 LYS 49 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1wvkA10 LYS 49 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1wvkA10 LYS 49 HE3 0.04 -0.02 -0.29 -0.04 2.99 2.68 1wvkA10 VAL 50 H 0.13 0.04 -0.12 -0.55 8.24 7.74 1wvkA10 VAL 50 HA 0.05 0.11 0.27 -0.75 4.13 3.81 1wvkA10 VAL 50 HB 0.05 0.04 0.07 -0.04 2.12 2.25 1wvkA10 VAL 50 HG13 0.10 0.00 0.04 -0.04 0.97 1.06 1wvkA10 VAL 50 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.82 1wvkA10 CYS 51 H 0.06 0.06 -0.73 -0.55 8.50 7.35 1wvkA10 CYS 51 HA 0.03 0.17 0.55 -0.75 4.58 4.56 1wvkA10 CYS 51 HB2 0.02 0.14 -0.18 -0.04 2.97 2.90 1wvkA10 CYS 51 HB3 0.01 -0.23 0.01 -0.04 2.97 2.71 1wvkA10 MET 52 H 0.01 -0.07 0.11 -0.55 8.47 7.97 1wvkA10 MET 52 HA 0.02 0.20 0.46 -0.75 4.52 4.44 1wvkA10 MET 52 HB2 0.01 0.13 -0.52 -0.04 2.15 1.73 1wvkA10 MET 52 HB3 -0.00 -0.05 -0.02 -0.04 2.03 1.92 1wvkA10 MET 52 HG2 -0.00 -0.03 0.16 -0.04 2.63 2.72 1wvkA10 MET 52 HG3 0.01 0.05 0.12 -0.04 2.56 2.70 1wvkA10 MET 52 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1wvkA10 GLN 53 H -0.01 0.00 0.18 -0.55 8.47 8.10 1wvkA10 GLN 53 HA -0.08 0.22 0.47 -0.75 4.36 4.22 1wvkA10 GLN 53 HB2 -0.19 -0.01 0.11 -0.04 2.15 2.02 1wvkA10 GLN 53 HB3 -0.17 0.05 0.20 -0.04 2.02 2.06 1wvkA10 GLN 53 HG2 -0.03 -0.29 0.09 -0.04 2.40 2.13 1wvkA10 GLN 53 HG3 -0.06 0.07 0.02 -0.04 2.39 2.38 1wvkA10 GLN 53 HE21 -0.03 0.06 -0.05 -0.04 6.97 6.91 1wvkA10 GLN 53 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 1wvkA10 THR 54 H -0.28 0.19 0.23 -0.55 8.28 7.88 1wvkA10 THR 54 HA -0.15 0.45 1.28 -0.75 4.39 5.21 1wvkA10 THR 54 HB -0.09 0.02 -0.20 -0.04 4.32 4.00 1wvkA10 THR 54 HG23 -0.11 -0.03 -0.16 -0.04 1.22 0.88 1wvkA10 PHE 55 H -0.02 0.48 0.44 -0.55 8.34 8.69 1wvkA10 PHE 55 HA -0.04 0.13 0.64 -0.75 4.62 4.60 1wvkA10 PHE 55 HB2 -0.11 -0.01 -0.08 -0.04 3.15 2.91 1wvkA10 PHE 55 HB3 -0.04 -0.06 0.14 -0.04 3.06 3.06 1wvkA10 PHE 55 HD2 -0.06 0.00 -0.13 -0.04 7.28 7.05 1wvkA10 PHE 55 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.26 1wvkA10 PHE 55 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.23 1wvkA10 ILE 56 H 0.17 0.15 0.16 -0.55 8.25 8.17 1wvkA10 ILE 56 HA 0.03 0.13 0.45 -0.75 4.18 4.04 1wvkA10 ILE 56 HB 0.04 0.09 0.01 -0.04 1.89 1.99 1wvkA10 ILE 56 HG12 0.02 0.03 -0.09 -0.04 1.49 1.41 1wvkA10 ILE 56 HG13 0.02 -0.14 -0.42 -0.04 1.21 0.62 1wvkA10 ILE 56 HG23 0.05 -0.01 0.08 -0.04 0.93 1.00 1wvkA10 ILE 56 HD13 0.01 0.03 -0.13 -0.04 0.88 0.75 1wvkA10 CYS 57 H 0.01 0.27 0.00 -0.55 8.50 8.23 1wvkA10 CYS 57 HA 0.01 0.14 0.99 -0.75 4.58 4.97 1wvkA10 CYS 57 HB2 -0.02 -0.02 -0.18 -0.04 2.97 2.70 1wvkA10 CYS 57 HB3 -0.00 0.11 0.16 -0.04 2.97 3.19 1wvkA10 THR 58 H 0.01 0.25 -0.19 -0.55 8.28 7.80 1wvkA10 THR 58 HA 0.01 0.11 0.54 -0.75 4.39 4.29 1wvkA10 THR 58 HB 0.01 0.03 0.03 -0.04 4.32 4.34 1wvkA10 THR 58 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1wvkA10 THR 59 H 0.02 -0.05 -0.26 -0.55 8.28 7.44 1wvkA10 THR 59 HA 0.01 0.32 0.73 -0.75 4.39 4.69 1wvkA10 THR 59 HB 0.01 0.12 -0.04 -0.04 4.32 4.37 1wvkA10 THR 59 HG23 0.03 -0.07 0.01 -0.04 1.22 1.15 1wvkA10 SER 60 H 0.02 0.12 0.09 -0.55 8.46 8.14 1wvkA10 SER 60 HA 0.02 0.34 0.78 -0.75 4.49 4.88 1wvkA10 SER 60 HB2 0.02 0.10 0.07 -0.04 3.95 4.09 1wvkA10 SER 60 HB3 0.02 -0.09 0.12 -0.04 3.93 3.94 1wvkA10 GLU 61 H 0.04 0.09 -0.52 -0.55 8.60 7.66 1wvkA10 GLU 61 HA 0.11 0.05 0.31 -0.75 4.29 4.01 1wvkA10 GLU 61 HB2 0.08 0.06 -0.09 -0.04 2.09 2.10 1wvkA10 GLU 61 HB3 0.12 0.17 0.26 -0.04 1.99 2.49 1wvkA10 GLU 61 HG2 0.32 -0.06 -0.20 -0.04 2.34 2.35 1wvkA10 GLU 61 HG3 0.35 -0.00 -0.04 -0.04 2.34 2.61 1wvkA10 VAL 62 H 0.06 0.89 -0.28 -0.55 8.24 8.36 1wvkA10 VAL 62 HA 0.03 0.09 0.32 -0.75 4.13 3.81 1wvkA10 VAL 62 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 1wvkA10 VAL 62 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1wvkA10 VAL 62 HG23 0.04 0.10 0.13 -0.04 0.95 1.18 1wvkA10 LYS 63 H 0.04 -0.02 -0.55 -0.55 8.42 7.33 1wvkA10 LYS 63 HA 0.02 0.16 0.41 -0.75 4.32 4.16 1wvkA10 LYS 63 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 1wvkA10 LYS 63 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1wvkA10 LYS 63 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1wvkA10 LYS 63 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1wvkA10 LYS 63 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 1wvkA10 LYS 63 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1wvkA10 LYS 63 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wvkA10 LYS 63 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1wvkA10 CYS 64 H 0.06 0.10 -0.15 -0.55 8.50 7.96 1wvkA10 CYS 64 HA 0.07 0.12 0.61 -0.75 4.58 4.62 1wvkA10 CYS 64 HB2 0.12 0.05 0.16 -0.04 2.97 3.25 1wvkA10 CYS 64 HB3 0.10 0.21 0.23 -0.04 2.97 3.46 1wvkA10 ARG 65 H 0.05 0.29 -0.22 -0.55 8.46 8.03 1wvkA10 ARG 65 HA -0.13 0.04 0.41 -0.75 4.34 3.91 1wvkA10 ARG 65 HB2 -0.07 -0.02 -0.02 -0.04 1.90 1.75 1wvkA10 ARG 65 HB3 -0.02 0.13 0.24 -0.04 1.80 2.10 1wvkA10 ARG 65 HG2 -0.10 -0.02 -0.01 -0.04 1.67 1.49 1wvkA10 ARG 65 HG3 -0.11 0.05 -0.24 -0.04 1.67 1.33 1wvkA10 ARG 65 HD2 -0.36 -0.04 0.00 -0.04 3.22 2.78 1wvkA10 ARG 65 HD3 -0.81 -0.02 -0.01 -0.04 3.22 2.33 1wvkA10 GLU 66 H 0.00 0.56 -0.05 -0.55 8.60 8.57 1wvkA10 GLU 66 HA -0.03 0.04 0.37 -0.75 4.29 3.92 1wvkA10 GLU 66 HB2 0.01 -0.00 0.03 -0.04 2.09 2.09 1wvkA10 GLU 66 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 1wvkA10 GLU 66 HG2 0.03 0.10 0.24 -0.04 2.34 2.68 1wvkA10 GLU 66 HG3 0.06 0.07 0.05 -0.04 2.34 2.48 1wvkA10 HIS 67 H 0.11 0.28 -0.46 -0.55 8.41 7.79 1wvkA10 HIS 67 HA -0.00 0.07 0.44 -0.75 4.63 4.39 1wvkA10 HIS 67 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 1wvkA10 HIS 67 HB3 0.01 0.14 0.13 -0.04 3.20 3.44 1wvkA10 HIS 67 HD2 0.02 0.43 -0.06 -0.04 6.97 7.32 1wvkA10 HIS 67 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1wvkA10 ALA 68 H 0.06 0.41 -0.27 -0.55 8.40 8.04 1wvkA10 ALA 68 HA 0.05 -0.11 0.53 -0.75 4.34 4.06 1wvkA10 ALA 68 HB3 0.07 0.07 0.11 -0.04 1.41 1.62 1wvkA10 GLU 69 H -0.06 0.60 -0.00 -0.55 8.60 8.60 1wvkA10 GLU 69 HA -0.09 0.11 0.48 -0.75 4.29 4.03 1wvkA10 GLU 69 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 1wvkA10 GLU 69 HB3 -0.12 -0.03 0.07 -0.04 1.99 1.87 1wvkA10 GLU 69 HG2 -0.07 0.16 0.14 -0.04 2.34 2.54 1wvkA10 GLU 69 HG3 -0.05 0.04 -0.11 -0.04 2.34 2.18 1wvkA10 ALA 70 H -0.07 0.20 -0.54 -0.55 8.40 7.44 1wvkA10 ALA 70 HA -0.05 0.10 0.57 -0.75 4.34 4.20 1wvkA10 ALA 70 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1wvkA10 LYS 71 H -0.07 0.14 -0.77 -0.55 8.42 7.16 1wvkA10 LYS 71 HA -0.07 0.13 0.77 -0.75 4.32 4.41 1wvkA10 LYS 71 HB2 -0.20 0.03 0.18 -0.04 1.87 1.83 1wvkA10 LYS 71 HB3 -0.09 -0.09 0.03 -0.04 1.79 1.60 1wvkA10 LYS 71 HG2 -0.41 0.01 -0.36 -0.04 1.46 0.66 1wvkA10 LYS 71 HG3 -0.66 -0.12 -0.03 -0.04 1.46 0.61 1wvkA10 LYS 71 HD2 -0.10 0.22 0.07 -0.04 1.69 1.83 1wvkA10 LYS 71 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.41 1wvkA10 LYS 71 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1wvkA10 LYS 71 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.89 1wvkA10 HIS 72 H 0.03 0.09 0.14 -0.55 8.41 8.12 1wvkA10 HIS 72 HA -0.01 -0.12 0.26 -0.75 4.63 4.01 1wvkA10 HIS 72 HB2 -0.03 0.34 0.01 -0.04 3.26 3.55 1wvkA10 HIS 72 HB3 -0.03 0.19 0.12 -0.04 3.20 3.43 1wvkA10 HIS 72 HD2 -0.01 0.15 0.09 -0.04 6.97 7.16 1wvkA10 HIS 72 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 1wvkA10 PRO 73 HA -0.03 0.14 0.22 -0.51 4.44 4.26 1wvkA10 PRO 73 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.21 1wvkA10 PRO 73 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1wvkA10 PRO 73 HG2 0.00 0.14 0.01 -0.04 2.03 2.14 1wvkA10 PRO 73 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 1wvkA10 PRO 73 HD2 -0.02 0.01 0.02 -0.04 3.68 3.65 1wvkA10 PRO 73 HD3 -0.01 -0.00 -0.04 -0.04 3.65 3.55 1wvkA10 LYS 74 H -0.11 0.13 -0.29 -0.55 8.42 7.60 1wvkA10 LYS 74 HA -0.18 0.09 0.44 -0.75 4.32 3.91 1wvkA10 LYS 74 HB2 -0.06 -0.05 0.04 -0.04 1.87 1.76 1wvkA10 LYS 74 HB3 -0.06 0.24 -0.22 -0.04 1.79 1.71 1wvkA10 LYS 74 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1wvkA10 LYS 74 HG3 -0.04 -0.06 -0.05 -0.04 1.46 1.27 1wvkA10 LYS 74 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.58 1wvkA10 LYS 74 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.57 1wvkA10 LYS 74 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1wvkA10 LYS 74 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wvkA10 ALA 75 H -0.30 0.26 -0.01 -0.55 8.40 7.80 1wvkA10 ALA 75 HA -0.09 0.09 0.49 -0.75 4.34 4.08 1wvkA10 ALA 75 HB3 -0.08 0.04 -0.14 -0.04 1.41 1.18 1wvkA10 ASP 76 H -0.06 0.15 -0.10 -0.55 8.40 7.84 1wvkA10 ASP 76 HA -0.02 0.09 0.33 -0.75 4.63 4.27 1wvkA10 ASP 76 HB2 -0.03 0.06 0.07 -0.04 2.71 2.78 1wvkA10 ASP 76 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1wvkA10 VAL 77 H -0.02 0.33 0.35 -0.55 8.24 8.35 1wvkA10 VAL 77 HA -0.01 0.15 0.50 -0.75 4.13 4.02 1wvkA10 VAL 77 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1wvkA10 VAL 77 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 1wvkA10 VAL 77 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1wvkA10 VAL 78 H -0.04 0.61 -0.16 -0.55 8.24 8.09 1wvkA10 VAL 78 HA -0.13 0.25 0.92 -0.75 4.13 4.42 1wvkA10 VAL 78 HB -0.05 0.02 0.07 -0.04 2.12 2.12 1wvkA10 VAL 78 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 1wvkA10 VAL 78 HG23 -0.02 0.08 -0.13 -0.04 0.95 0.85 1wvkA10 ALA 79 H -0.03 0.29 -0.94 -0.55 8.40 7.18 1wvkA10 ALA 79 HA -0.00 0.04 0.27 -0.75 4.34 3.88 1wvkA10 ALA 79 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1wvkA10 CYS 80 H -0.03 0.14 -0.78 -0.55 8.50 7.28 1wvkA10 CYS 80 HA 0.09 0.09 0.53 -0.75 4.58 4.54 1wvkA10 CYS 80 HB2 -0.13 0.08 -0.08 -0.04 2.97 2.80 1wvkA10 CYS 80 HB3 0.30 -0.11 0.06 -0.04 2.97 3.19 1wvkA10 PHE 81 H 0.00 0.48 -0.61 -0.55 8.34 7.66 1wvkA10 PHE 81 HA -0.09 0.12 0.20 -0.75 4.62 4.09 1wvkA10 PHE 81 HB2 -0.05 0.09 -0.11 -0.04 3.15 3.04 1wvkA10 PHE 81 HB3 -0.16 -0.04 0.07 -0.04 3.06 2.89 1wvkA10 PHE 81 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 1wvkA10 PHE 81 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 1wvkA10 PHE 81 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 1wvkA10 PRO 82 HA 0.04 0.02 0.28 -0.51 4.44 4.28 1wvkA10 PRO 82 HB2 0.04 0.08 -0.01 -0.04 2.28 2.35 1wvkA10 PRO 82 HB3 0.31 -0.01 0.12 -0.04 2.02 2.40 1wvkA10 PRO 82 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 1wvkA10 PRO 82 HG3 0.03 -0.02 0.07 -0.04 2.03 2.07 1wvkA10 PRO 82 HD2 -0.34 0.13 0.04 -0.04 3.68 3.47 1wvkA10 PRO 82 HD3 -0.09 0.22 -0.12 -0.04 3.65 3.62 1wvkA10 HIS 83 H -0.32 0.16 -1.01 -0.55 8.41 6.69 1wvkA10 HIS 83 HA -0.04 0.20 0.68 -0.75 4.63 4.72 1wvkA10 HIS 83 HB2 0.09 0.01 -0.08 -0.04 3.26 3.24 1wvkA10 HIS 83 HB3 0.07 -0.05 -0.02 -0.04 3.20 3.17 1wvkA10 HIS 83 HD2 -0.25 0.02 -0.32 -0.04 6.97 6.37 1wvkA10 HIS 83 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 1wvkA10 LEU 84 H 0.11 0.23 -0.17 -0.55 8.37 8.00 1wvkA10 LEU 84 HA 0.12 0.10 0.59 -0.75 4.35 4.40 1wvkA10 LEU 84 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1wvkA10 LEU 84 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 1wvkA10 LEU 84 HG 0.31 0.22 0.07 -0.04 1.64 2.20 1wvkA10 LEU 84 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 1wvkA10 LEU 84 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.86 1wvkA10 LYS 85 H 0.10 0.11 -0.32 -0.55 8.42 7.76 1wvkA10 LYS 85 HA 0.04 0.12 0.54 -0.75 4.32 4.27 1wvkA10 LYS 85 HB2 0.07 0.07 0.03 -0.04 1.87 2.00 1wvkA10 LYS 85 HB3 0.04 0.00 -0.05 -0.04 1.79 1.74 1wvkA10 LYS 85 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.27 1wvkA10 LYS 85 HG3 -0.08 -0.09 -0.41 -0.04 1.46 0.84 1wvkA10 LYS 85 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1wvkA10 LYS 85 HD3 -0.03 0.16 0.15 -0.04 1.68 1.92 1wvkA10 LYS 85 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1wvkA10 LYS 85 HE3 0.02 -0.08 0.08 -0.04 2.99 2.97 1wvkA10 LYS 86 H 0.06 0.18 0.07 -0.55 8.42 8.18 1wvkA10 LYS 86 HA 0.18 0.25 0.59 -0.75 4.32 4.59 1wvkA10 LYS 86 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1wvkA10 LYS 86 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 1wvkA10 LYS 86 HG2 0.00 0.08 -0.16 -0.04 1.46 1.34 1wvkA10 LYS 86 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.37 1wvkA10 LYS 86 HD2 -0.18 0.11 -0.08 -0.04 1.69 1.50 1wvkA10 LYS 86 HD3 -0.08 -0.03 -0.07 -0.04 1.68 1.46 1wvkA10 LYS 86 HE2 -0.11 0.00 0.01 -0.04 2.99 2.86 1wvkA10 LYS 86 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.72