============================================================================= 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 18.648 18.463 5.664 -99.200 -91.000 HIS 3 0.900 12.622 14.606 4.846 -99.200 -91.000 HIS 4 0.900 17.347 9.386 7.680 -99.200 -91.000 HIS 5 0.900 14.523 10.982 0.200 -99.200 -91.000 HIS 6 0.900 8.016 6.161 0.814 -99.200 -91.000 HIS 7 0.900 15.212 4.121 1.438 -99.200 -91.000 PHE 55 1.000 -4.958 -3.751 5.420 -99.200 -91.000 HIS 67 0.900 -12.531 1.216 -10.206 -99.200 -91.000 HIS 72 0.900 -17.529 -7.164 -3.456 -99.200 -91.000 PHE 81 1.000 -12.308 -1.049 3.340 -99.200 -91.000 HIS 83 0.900 -16.323 -1.285 0.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvkA3 GLY 1 HA2 0.09 -0.10 0.19 -0.51 4.01 3.68 1wvkA3 GLY 1 HA3 0.08 -0.02 0.07 -0.51 4.01 3.64 1wvkA3 HIS 2 H 0.12 0.01 0.08 -0.55 8.41 8.07 1wvkA3 HIS 2 HA -0.04 0.25 0.96 -0.75 4.63 5.06 1wvkA3 HIS 2 HB2 -0.00 0.04 -0.02 -0.04 3.26 3.23 1wvkA3 HIS 2 HB3 0.01 -0.06 0.11 -0.04 3.20 3.21 1wvkA3 HIS 2 HD2 -0.03 0.04 0.07 -0.04 6.97 7.00 1wvkA3 HIS 2 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 1wvkA3 HIS 3 H 0.02 0.05 0.14 -0.55 8.41 8.07 1wvkA3 HIS 3 HA -0.39 0.19 0.97 -0.75 4.63 4.64 1wvkA3 HIS 3 HB2 -0.22 -0.01 0.01 -0.04 3.26 3.00 1wvkA3 HIS 3 HB3 -0.17 -0.03 0.12 -0.04 3.20 3.08 1wvkA3 HIS 3 HD2 -0.20 -0.02 0.08 -0.04 6.97 6.79 1wvkA3 HIS 3 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1wvkA3 HIS 4 H -0.41 0.12 0.11 -0.55 8.41 7.69 1wvkA3 HIS 4 HA -0.26 0.07 0.40 -0.75 4.63 4.08 1wvkA3 HIS 4 HB2 -0.20 -0.03 0.05 -0.04 3.26 3.05 1wvkA3 HIS 4 HB3 -0.11 0.05 0.02 -0.04 3.20 3.12 1wvkA3 HIS 4 HD2 -0.04 0.01 -0.11 -0.04 6.97 6.80 1wvkA3 HIS 4 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 1wvkA3 HIS 5 H -0.05 0.18 0.17 -0.55 8.41 8.16 1wvkA3 HIS 5 HA -0.22 0.17 0.90 -0.75 4.63 4.73 1wvkA3 HIS 5 HB2 -0.30 -0.02 0.01 -0.04 3.26 2.91 1wvkA3 HIS 5 HB3 -0.34 0.02 0.07 -0.04 3.20 2.90 1wvkA3 HIS 5 HD2 -0.09 -0.03 -0.02 -0.04 6.97 6.78 1wvkA3 HIS 5 HE1 0.02 -0.06 0.01 -0.04 7.75 7.68 1wvkA3 HIS 6 H -0.20 0.12 0.14 -0.55 8.41 7.92 1wvkA3 HIS 6 HA -0.12 0.08 0.63 -0.75 4.63 4.47 1wvkA3 HIS 6 HB2 -0.04 0.03 0.08 -0.04 3.26 3.29 1wvkA3 HIS 6 HB3 -0.05 -0.01 0.11 -0.04 3.20 3.21 1wvkA3 HIS 6 HD2 -0.02 -0.03 0.09 -0.04 6.97 6.97 1wvkA3 HIS 6 HE1 -0.02 -0.10 -0.06 -0.04 7.75 7.53 1wvkA3 HIS 7 H 0.10 0.14 0.22 -0.55 8.41 8.32 1wvkA3 HIS 7 HA 0.02 0.15 0.86 -0.75 4.63 4.91 1wvkA3 HIS 7 HB2 0.01 0.02 -0.08 -0.04 3.26 3.16 1wvkA3 HIS 7 HB3 0.01 -0.07 0.02 -0.04 3.20 3.10 1wvkA3 HIS 7 HD2 -0.02 -0.07 -0.03 -0.04 6.97 6.80 1wvkA3 HIS 7 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 1wvkA3 LEU 8 H 0.13 -0.01 0.15 -0.55 8.37 8.09 1wvkA3 LEU 8 HA 0.06 -0.03 0.49 -0.75 4.35 4.11 1wvkA3 LEU 8 HB2 0.05 0.06 0.03 -0.04 1.64 1.75 1wvkA3 LEU 8 HB3 0.06 0.17 0.11 -0.04 1.64 1.94 1wvkA3 LEU 8 HG 0.03 0.02 0.05 -0.04 1.64 1.71 1wvkA3 LEU 8 HD13 0.03 -0.00 0.16 -0.04 0.93 1.07 1wvkA3 LEU 8 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1wvkA3 GLU 9 H 0.04 0.28 0.25 -0.55 8.60 8.62 1wvkA3 GLU 9 HA 0.03 0.13 0.35 -0.75 4.29 4.04 1wvkA3 GLU 9 HB2 0.03 -0.02 -0.16 -0.04 2.09 1.90 1wvkA3 GLU 9 HB3 0.03 0.03 -0.04 -0.04 1.99 1.96 1wvkA3 GLU 9 HG2 0.02 -0.13 0.05 -0.04 2.34 2.23 1wvkA3 GLU 9 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 1wvkA3 GLY 10 H 0.05 0.19 -0.56 -0.55 8.43 7.57 1wvkA3 GLY 10 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1wvkA3 GLY 10 HA3 0.08 0.10 0.07 -0.51 4.01 3.75 1wvkA3 GLY 11 H 0.04 0.18 -0.00 -0.55 8.43 8.10 1wvkA3 GLY 11 HA2 0.01 0.09 0.27 -0.51 4.01 3.87 1wvkA3 GLY 11 HA3 0.02 0.19 0.41 -0.51 4.01 4.12 1wvkA3 GLY 12 H 0.02 0.05 0.07 -0.55 8.43 8.02 1wvkA3 GLY 12 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1wvkA3 GLY 12 HA3 0.01 0.29 0.90 -0.51 4.01 4.70 1wvkA3 ASN 13 H 0.01 -0.04 -0.15 -0.55 8.53 7.80 1wvkA3 ASN 13 HA 0.01 0.03 0.30 -0.75 4.76 4.35 1wvkA3 ASN 13 HB2 0.01 0.31 0.00 -0.04 2.88 3.15 1wvkA3 ASN 13 HB3 0.01 -0.14 0.08 -0.04 2.79 2.70 1wvkA3 ASN 13 HD21 0.01 0.43 0.11 -0.04 7.03 7.54 1wvkA3 ASN 13 HD22 0.01 -0.08 0.10 -0.04 7.74 7.73 1wvkA3 ALA 14 H 0.00 0.05 -0.09 -0.55 8.40 7.82 1wvkA3 ALA 14 HA 0.00 0.20 0.36 -0.75 4.34 4.15 1wvkA3 ALA 14 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1wvkA3 GLN 15 H 0.00 0.08 0.11 -0.55 8.47 8.12 1wvkA3 GLN 15 HA 0.00 0.33 0.87 -0.75 4.36 4.81 1wvkA3 GLN 15 HB2 0.00 -0.14 0.23 -0.04 2.15 2.19 1wvkA3 GLN 15 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1wvkA3 GLN 15 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1wvkA3 GLN 15 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1wvkA3 GLN 15 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1wvkA3 GLN 15 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1wvkA3 LYS 16 H 0.00 0.18 0.17 -0.55 8.42 8.22 1wvkA3 LYS 16 HA 0.00 0.20 0.46 -0.75 4.32 4.23 1wvkA3 LYS 16 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1wvkA3 LYS 16 HB3 0.00 0.02 0.18 -0.04 1.79 1.95 1wvkA3 LYS 16 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 1wvkA3 LYS 16 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1wvkA3 LYS 16 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1wvkA3 LYS 16 HD3 0.00 0.05 -0.01 -0.04 1.68 1.69 1wvkA3 LYS 16 HE2 0.00 -0.07 0.07 -0.04 2.99 2.96 1wvkA3 LYS 16 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1wvkA3 SER 17 H 0.00 0.04 -0.81 -0.55 8.46 7.15 1wvkA3 SER 17 HA 0.01 -0.04 0.22 -0.75 4.49 3.92 1wvkA3 SER 17 HB2 0.01 -0.26 -0.06 -0.04 3.95 3.60 1wvkA3 SER 17 HB3 0.01 0.32 0.19 -0.04 3.93 4.40 1wvkA3 ALA 18 H 0.00 0.13 -0.97 -0.55 8.40 7.02 1wvkA3 ALA 18 HA 0.00 0.12 0.40 -0.75 4.34 4.12 1wvkA3 ALA 18 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1wvkA3 MET 19 H 0.00 -0.04 -0.21 -0.55 8.47 7.68 1wvkA3 MET 19 HA 0.01 0.14 0.38 -0.75 4.52 4.29 1wvkA3 MET 19 HB2 0.00 0.02 0.03 -0.04 2.15 2.17 1wvkA3 MET 19 HB3 0.00 0.16 -0.14 -0.04 2.03 2.02 1wvkA3 MET 19 HG2 0.00 -0.10 -0.13 -0.04 2.63 2.36 1wvkA3 MET 19 HG3 0.00 0.03 -0.17 -0.04 2.56 2.38 1wvkA3 MET 19 HE3 0.00 0.01 -0.08 -0.04 2.10 2.00 1wvkA3 ALA 20 H 0.00 0.13 0.16 -0.55 8.40 8.14 1wvkA3 ALA 20 HA 0.00 0.13 0.50 -0.75 4.34 4.22 1wvkA3 ALA 20 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1wvkA3 ARG 21 H 0.01 0.02 -0.26 -0.55 8.46 7.67 1wvkA3 ARG 21 HA 0.01 0.26 0.52 -0.75 4.34 4.37 1wvkA3 ARG 21 HB2 0.01 -0.13 0.02 -0.04 1.90 1.76 1wvkA3 ARG 21 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 1wvkA3 ARG 21 HG2 0.00 0.15 -0.12 -0.04 1.67 1.67 1wvkA3 ARG 21 HG3 0.00 -0.10 -0.45 -0.04 1.67 1.08 1wvkA3 ARG 21 HD2 0.00 0.02 -0.10 -0.04 3.22 3.11 1wvkA3 ARG 21 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.01 1wvkA3 ALA 22 H 0.01 0.29 -0.36 -0.55 8.40 7.79 1wvkA3 ALA 22 HA 0.01 0.27 0.66 -0.75 4.34 4.52 1wvkA3 ALA 22 HB3 0.01 0.02 -0.10 -0.04 1.41 1.29 1wvkA3 LYS 23 H 0.01 0.15 0.09 -0.55 8.42 8.12 1wvkA3 LYS 23 HA 0.02 -0.17 0.18 -0.75 4.32 3.60 1wvkA3 LYS 23 HB2 0.03 -0.09 -0.30 -0.04 1.87 1.47 1wvkA3 LYS 23 HB3 0.02 -0.02 -0.09 -0.04 1.79 1.66 1wvkA3 LYS 23 HG2 0.02 -0.03 -0.41 -0.04 1.46 1.00 1wvkA3 LYS 23 HG3 0.02 0.10 -0.05 -0.04 1.46 1.49 1wvkA3 LYS 23 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1wvkA3 LYS 23 HD3 0.03 0.15 -0.26 -0.04 1.68 1.55 1wvkA3 LYS 23 HE2 0.02 0.07 -0.03 -0.04 2.99 3.00 1wvkA3 LYS 23 HE3 0.02 -0.10 -0.09 -0.04 2.99 2.78 1wvkA3 ASN 24 H 0.02 0.20 -0.08 -0.55 8.53 8.13 1wvkA3 ASN 24 HA 0.03 0.07 0.89 -0.75 4.76 5.01 1wvkA3 ASN 24 HB2 0.02 0.16 -0.39 -0.04 2.88 2.64 1wvkA3 ASN 24 HB3 0.01 -0.03 -0.26 -0.04 2.79 2.48 1wvkA3 ASN 24 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1wvkA3 ASN 24 HD22 0.01 0.03 -0.12 -0.04 7.74 7.63 1wvkA3 LEU 25 H 0.04 0.10 0.11 -0.55 8.37 8.07 1wvkA3 LEU 25 HA 0.03 0.20 0.83 -0.75 4.35 4.65 1wvkA3 LEU 25 HB2 0.05 0.07 0.01 -0.04 1.64 1.72 1wvkA3 LEU 25 HB3 0.12 -0.22 0.25 -0.04 1.64 1.75 1wvkA3 LEU 25 HG 0.11 -0.00 -0.07 -0.04 1.64 1.64 1wvkA3 LEU 25 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 1wvkA3 LEU 25 HD23 0.06 0.02 0.01 -0.04 0.89 0.94 1wvkA3 GLU 26 H 0.08 0.03 0.23 -0.55 8.60 8.40 1wvkA3 GLU 26 HA -0.05 0.26 0.89 -0.75 4.29 4.64 1wvkA3 GLU 26 HB2 -0.46 -0.03 -0.06 -0.04 2.09 1.50 1wvkA3 GLU 26 HB3 -0.23 0.02 0.04 -0.04 1.99 1.78 1wvkA3 GLU 26 HG2 0.00 -0.08 -0.14 -0.04 2.34 2.08 1wvkA3 GLU 26 HG3 -0.30 0.05 -0.06 -0.04 2.34 1.99 1wvkA3 LYS 27 H -0.08 0.22 0.08 -0.55 8.42 8.10 1wvkA3 LYS 27 HA -0.02 0.17 0.97 -0.75 4.32 4.69 1wvkA3 LYS 27 HB2 -0.03 0.00 0.19 -0.04 1.87 1.99 1wvkA3 LYS 27 HB3 -0.02 0.04 0.04 -0.04 1.79 1.82 1wvkA3 LYS 27 HG2 -0.01 0.05 -0.11 -0.04 1.46 1.35 1wvkA3 LYS 27 HG3 -0.02 -0.06 -0.19 -0.04 1.46 1.16 1wvkA3 LYS 27 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1wvkA3 LYS 27 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1wvkA3 LYS 27 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1wvkA3 LYS 27 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.95 1wvkA3 ALA 28 H -0.01 0.33 0.09 -0.55 8.40 8.26 1wvkA3 ALA 28 HA -0.04 0.13 0.50 -0.75 4.34 4.17 1wvkA3 ALA 28 HB3 -0.09 0.02 -0.09 -0.04 1.41 1.21 1wvkA3 LYS 29 H -0.03 0.14 0.11 -0.55 8.42 8.10 1wvkA3 LYS 29 HA -0.00 0.09 0.59 -0.75 4.32 4.24 1wvkA3 LYS 29 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 1wvkA3 LYS 29 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1wvkA3 LYS 29 HG2 -0.04 -0.04 0.16 -0.04 1.46 1.50 1wvkA3 LYS 29 HG3 -0.04 0.01 0.13 -0.04 1.46 1.52 1wvkA3 LYS 29 HD2 -0.02 0.01 0.04 -0.04 1.69 1.67 1wvkA3 LYS 29 HD3 -0.03 0.01 0.04 -0.04 1.68 1.65 1wvkA3 LYS 29 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1wvkA3 LYS 29 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1wvkA3 ALA 30 H 0.01 0.33 0.34 -0.55 8.40 8.54 1wvkA3 ALA 30 HA 0.02 0.14 0.69 -0.75 4.34 4.43 1wvkA3 ALA 30 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1wvkA3 ALA 31 H 0.01 0.14 0.18 -0.55 8.40 8.18 1wvkA3 ALA 31 HA -0.01 0.17 0.66 -0.75 4.34 4.42 1wvkA3 ALA 31 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 1wvkA3 GLY 32 H 0.02 -0.03 -0.04 -0.55 8.43 7.82 1wvkA3 GLY 32 HA2 0.03 0.25 0.24 -0.51 4.01 4.01 1wvkA3 GLY 32 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1wvkA3 LYS 33 H 0.00 0.17 0.18 -0.55 8.42 8.22 1wvkA3 LYS 33 HA 0.01 0.02 0.44 -0.75 4.32 4.04 1wvkA3 LYS 33 HB2 -0.06 0.10 -0.07 -0.04 1.87 1.80 1wvkA3 LYS 33 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.67 1wvkA3 LYS 33 HG2 -0.03 0.25 -0.32 -0.04 1.46 1.32 1wvkA3 LYS 33 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.20 1wvkA3 LYS 33 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.62 1wvkA3 LYS 33 HD3 -0.00 -0.01 0.12 -0.04 1.68 1.75 1wvkA3 LYS 33 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1wvkA3 LYS 33 HE3 -0.07 -0.01 0.06 -0.04 2.99 2.93 1wvkA3 GLY 34 H -0.09 0.61 -0.08 -0.55 8.43 8.32 1wvkA3 GLY 34 HA2 -0.05 -0.03 0.28 -0.51 4.01 3.70 1wvkA3 GLY 34 HA3 -0.01 0.21 0.84 -0.51 4.01 4.54 1wvkA3 SER 35 H -0.17 0.25 0.09 -0.55 8.46 8.08 1wvkA3 SER 35 HA -0.03 0.07 0.49 -0.75 4.49 4.26 1wvkA3 SER 35 HB2 -0.07 0.20 -0.15 -0.04 3.95 3.89 1wvkA3 SER 35 HB3 -0.15 0.01 -0.06 -0.04 3.93 3.68 1wvkA3 GLN 36 H 0.01 0.29 0.20 -0.55 8.47 8.43 1wvkA3 GLN 36 HA 0.12 0.13 0.56 -0.75 4.36 4.42 1wvkA3 GLN 36 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 1wvkA3 GLN 36 HB3 0.16 0.11 -0.04 -0.04 2.02 2.20 1wvkA3 GLN 36 HG2 0.04 -0.06 -0.07 -0.04 2.40 2.27 1wvkA3 GLN 36 HG3 0.03 0.02 -0.03 -0.04 2.39 2.38 1wvkA3 GLN 36 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.89 1wvkA3 GLN 36 HE22 0.02 0.04 -0.04 -0.04 7.69 7.66 1wvkA3 LEU 37 H 0.06 0.21 0.05 -0.55 8.37 8.15 1wvkA3 LEU 37 HA 0.04 0.07 0.37 -0.75 4.35 4.07 1wvkA3 LEU 37 HB2 0.02 0.13 -0.02 -0.04 1.64 1.74 1wvkA3 LEU 37 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 1wvkA3 LEU 37 HG 0.02 0.02 0.03 -0.04 1.64 1.68 1wvkA3 LEU 37 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 1wvkA3 LEU 37 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1wvkA3 GLU 38 H 0.02 0.63 -0.20 -0.55 8.60 8.50 1wvkA3 GLU 38 HA 0.01 0.14 0.48 -0.75 4.29 4.17 1wvkA3 GLU 38 HB2 0.00 -0.17 0.17 -0.04 2.09 2.05 1wvkA3 GLU 38 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1wvkA3 GLU 38 HG2 0.01 0.14 0.21 -0.04 2.34 2.66 1wvkA3 GLU 38 HG3 0.01 0.14 0.09 -0.04 2.34 2.54 1wvkA3 ALA 39 H 0.00 0.06 -0.10 -0.55 8.40 7.82 1wvkA3 ALA 39 HA -0.01 0.02 0.13 -0.75 4.34 3.73 1wvkA3 ALA 39 HB3 0.02 0.06 -0.08 -0.04 1.41 1.36 1wvkA3 ASN 40 H -0.00 -0.03 -0.50 -0.55 8.53 7.45 1wvkA3 ASN 40 HA -0.00 0.09 0.53 -0.75 4.76 4.61 1wvkA3 ASN 40 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.85 1wvkA3 ASN 40 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 1wvkA3 ASN 40 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 1wvkA3 ASN 40 HD22 -0.00 -0.08 0.02 -0.04 7.74 7.64 1wvkA3 LYS 41 H -0.01 0.18 0.20 -0.55 8.42 8.24 1wvkA3 LYS 41 HA -0.02 0.13 0.61 -0.75 4.32 4.28 1wvkA3 LYS 41 HB2 -0.02 0.05 -0.23 -0.04 1.87 1.62 1wvkA3 LYS 41 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.76 1wvkA3 LYS 41 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 1wvkA3 LYS 41 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.38 1wvkA3 LYS 41 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1wvkA3 LYS 41 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1wvkA3 LYS 41 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1wvkA3 LYS 41 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1wvkA3 LYS 42 H -0.01 0.02 0.09 -0.55 8.42 7.96 1wvkA3 LYS 42 HA -0.01 0.12 0.52 -0.75 4.32 4.19 1wvkA3 LYS 42 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1wvkA3 LYS 42 HB3 -0.01 0.03 0.13 -0.04 1.79 1.91 1wvkA3 LYS 42 HG2 -0.01 -0.10 0.07 -0.04 1.46 1.39 1wvkA3 LYS 42 HG3 -0.01 0.05 -0.12 -0.04 1.46 1.34 1wvkA3 LYS 42 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 1wvkA3 LYS 42 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1wvkA3 LYS 42 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1wvkA3 LYS 42 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1wvkA3 ALA 43 H -0.01 0.17 0.17 -0.55 8.40 8.18 1wvkA3 ALA 43 HA -0.02 0.06 0.32 -0.75 4.34 3.95 1wvkA3 ALA 43 HB3 -0.02 0.06 0.02 -0.04 1.41 1.43 1wvkA3 MET 44 H -0.02 0.15 -0.59 -0.55 8.47 7.46 1wvkA3 MET 44 HA -0.03 0.04 0.17 -0.75 4.52 3.95 1wvkA3 MET 44 HB2 -0.03 0.25 -0.03 -0.04 2.15 2.30 1wvkA3 MET 44 HB3 -0.04 -0.01 0.08 -0.04 2.03 2.03 1wvkA3 MET 44 HG2 -0.03 -0.00 -0.03 -0.04 2.63 2.53 1wvkA3 MET 44 HG3 -0.02 -0.11 -0.24 -0.04 2.56 2.15 1wvkA3 MET 44 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 1wvkA3 SER 45 H -0.03 0.24 -0.53 -0.55 8.46 7.59 1wvkA3 SER 45 HA -0.04 -0.01 0.24 -0.75 4.49 3.93 1wvkA3 SER 45 HB2 -0.04 -0.15 0.25 -0.04 3.95 3.98 1wvkA3 SER 45 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 1wvkA3 ILE 46 H -0.06 0.44 0.40 -0.55 8.25 8.48 1wvkA3 ILE 46 HA -0.22 0.15 0.92 -0.75 4.18 4.28 1wvkA3 ILE 46 HB -0.07 0.02 -0.02 -0.04 1.89 1.78 1wvkA3 ILE 46 HG12 -0.33 0.04 -0.15 -0.04 1.49 1.01 1wvkA3 ILE 46 HG13 -0.13 -0.15 -0.30 -0.04 1.21 0.59 1wvkA3 ILE 46 HG23 -0.82 0.00 -0.17 -0.04 0.93 -0.10 1wvkA3 ILE 46 HD13 -0.21 0.01 -0.13 -0.04 0.88 0.50 1wvkA3 GLN 47 H -0.17 0.16 0.14 -0.55 8.47 8.06 1wvkA3 GLN 47 HA -0.03 0.47 1.04 -0.75 4.36 5.09 1wvkA3 GLN 47 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 1wvkA3 GLN 47 HB3 0.02 -0.00 -0.01 -0.04 2.02 1.99 1wvkA3 GLN 47 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.32 1wvkA3 GLN 47 HG3 -0.00 -0.17 -0.12 -0.04 2.39 2.05 1wvkA3 GLN 47 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1wvkA3 GLN 47 HE22 -0.03 -0.04 -0.09 -0.04 7.69 7.50 1wvkA3 CYS 48 H 0.04 0.85 0.21 -0.55 8.50 9.05 1wvkA3 CYS 48 HA 0.38 0.16 0.38 -0.75 4.58 4.74 1wvkA3 CYS 48 HB2 0.15 0.09 -0.08 -0.04 2.97 3.09 1wvkA3 CYS 48 HB3 0.09 -0.33 0.13 -0.04 2.97 2.82 1wvkA3 LYS 49 H 0.25 0.78 0.36 -0.55 8.42 9.26 1wvkA3 LYS 49 HA 0.14 0.09 0.29 -0.75 4.32 4.08 1wvkA3 LYS 49 HB2 0.19 0.12 0.06 -0.04 1.87 2.19 1wvkA3 LYS 49 HB3 0.11 -0.00 0.05 -0.04 1.79 1.90 1wvkA3 LYS 49 HG2 0.09 -0.04 0.03 -0.04 1.46 1.50 1wvkA3 LYS 49 HG3 0.05 0.03 -0.02 -0.04 1.46 1.48 1wvkA3 LYS 49 HD2 0.07 0.02 0.09 -0.04 1.69 1.82 1wvkA3 LYS 49 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1wvkA3 LYS 49 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1wvkA3 LYS 49 HE3 0.06 -0.00 -0.29 -0.04 2.99 2.72 1wvkA3 VAL 50 H 0.13 -0.01 -0.30 -0.55 8.24 7.51 1wvkA3 VAL 50 HA 0.06 0.11 0.34 -0.75 4.13 3.89 1wvkA3 VAL 50 HB 0.05 0.04 0.05 -0.04 2.12 2.22 1wvkA3 VAL 50 HG13 0.09 -0.00 0.01 -0.04 0.97 1.03 1wvkA3 VAL 50 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1wvkA3 CYS 51 H 0.07 0.13 -0.51 -0.55 8.50 7.65 1wvkA3 CYS 51 HA 0.03 0.19 0.71 -0.75 4.58 4.76 1wvkA3 CYS 51 HB2 0.02 -0.20 -0.01 -0.04 2.97 2.75 1wvkA3 CYS 51 HB3 0.01 0.04 0.00 -0.04 2.97 2.98 1wvkA3 MET 52 H 0.01 -0.01 0.08 -0.55 8.47 8.00 1wvkA3 MET 52 HA 0.02 0.17 0.46 -0.75 4.52 4.41 1wvkA3 MET 52 HB2 0.01 0.28 -0.14 -0.04 2.15 2.26 1wvkA3 MET 52 HB3 -0.00 -0.07 -0.03 -0.04 2.03 1.88 1wvkA3 MET 52 HG2 -0.01 -0.04 0.15 -0.04 2.63 2.69 1wvkA3 MET 52 HG3 0.00 0.04 0.10 -0.04 2.56 2.66 1wvkA3 MET 52 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1wvkA3 GLN 53 H -0.00 0.05 0.24 -0.55 8.47 8.22 1wvkA3 GLN 53 HA -0.09 0.25 0.86 -0.75 4.36 4.63 1wvkA3 GLN 53 HB2 -0.17 -0.03 0.07 -0.04 2.15 1.98 1wvkA3 GLN 53 HB3 -0.19 0.04 0.20 -0.04 2.02 2.03 1wvkA3 GLN 53 HG2 -0.03 -0.30 0.03 -0.04 2.40 2.07 1wvkA3 GLN 53 HG3 -0.05 0.06 0.02 -0.04 2.39 2.38 1wvkA3 GLN 53 HE21 -0.04 0.03 -0.00 -0.04 6.97 6.92 1wvkA3 GLN 53 HE22 -0.06 0.01 0.02 -0.04 7.69 7.62 1wvkA3 THR 54 H -0.28 0.16 0.24 -0.55 8.28 7.85 1wvkA3 THR 54 HA -0.15 0.43 1.42 -0.75 4.39 5.33 1wvkA3 THR 54 HB -0.10 0.00 -0.09 -0.04 4.32 4.09 1wvkA3 THR 54 HG23 -0.13 -0.04 -0.02 -0.04 1.22 0.99 1wvkA3 PHE 55 H -0.03 0.75 0.34 -0.55 8.34 8.85 1wvkA3 PHE 55 HA -0.04 0.12 0.74 -0.75 4.62 4.68 1wvkA3 PHE 55 HB2 -0.11 -0.04 -0.11 -0.04 3.15 2.84 1wvkA3 PHE 55 HB3 -0.05 0.08 -0.02 -0.04 3.06 3.03 1wvkA3 PHE 55 HD2 -0.03 0.01 -0.17 -0.04 7.28 7.05 1wvkA3 PHE 55 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.24 1wvkA3 PHE 55 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.24 1wvkA3 ILE 56 H 0.12 0.20 0.13 -0.55 8.25 8.14 1wvkA3 ILE 56 HA -0.00 0.06 0.58 -0.75 4.18 4.07 1wvkA3 ILE 56 HB -0.00 0.03 0.05 -0.04 1.89 1.92 1wvkA3 ILE 56 HG12 -0.02 0.15 0.01 -0.04 1.49 1.58 1wvkA3 ILE 56 HG13 -0.01 -0.38 -0.04 -0.04 1.21 0.75 1wvkA3 ILE 56 HG23 0.03 0.08 0.04 -0.04 0.93 1.04 1wvkA3 ILE 56 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 1wvkA3 CYS 57 H -0.02 0.19 0.19 -0.55 8.50 8.31 1wvkA3 CYS 57 HA -0.03 0.19 0.41 -0.75 4.58 4.39 1wvkA3 CYS 57 HB2 -0.02 -0.21 -0.04 -0.04 2.97 2.66 1wvkA3 CYS 57 HB3 -0.05 0.12 -0.08 -0.04 2.97 2.92 1wvkA3 THR 58 H -0.01 0.08 -0.26 -0.55 8.28 7.54 1wvkA3 THR 58 HA -0.01 0.01 0.29 -0.75 4.39 3.93 1wvkA3 THR 58 HB 0.00 0.12 -0.07 -0.04 4.32 4.32 1wvkA3 THR 58 HG23 0.00 0.02 -0.22 -0.04 1.22 0.97 1wvkA3 THR 59 H -0.00 0.08 -1.13 -0.55 8.28 6.68 1wvkA3 THR 59 HA 0.00 0.15 0.56 -0.75 4.39 4.36 1wvkA3 THR 59 HB 0.01 -0.22 0.14 -0.04 4.32 4.21 1wvkA3 THR 59 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 1wvkA3 SER 60 H 0.01 0.00 0.18 -0.55 8.46 8.11 1wvkA3 SER 60 HA -0.00 0.22 0.63 -0.75 4.49 4.59 1wvkA3 SER 60 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1wvkA3 SER 60 HB3 0.00 0.21 -0.11 -0.04 3.93 3.99 1wvkA3 GLU 61 H 0.01 0.05 0.17 -0.55 8.60 8.29 1wvkA3 GLU 61 HA 0.05 0.11 0.43 -0.75 4.29 4.14 1wvkA3 GLU 61 HB2 -0.03 0.04 -0.09 -0.04 2.09 1.97 1wvkA3 GLU 61 HB3 0.01 0.21 0.27 -0.04 1.99 2.43 1wvkA3 GLU 61 HG2 0.09 -0.06 -0.14 -0.04 2.34 2.19 1wvkA3 GLU 61 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 1wvkA3 VAL 62 H 0.02 0.83 -0.10 -0.55 8.24 8.44 1wvkA3 VAL 62 HA 0.02 0.09 0.38 -0.75 4.13 3.86 1wvkA3 VAL 62 HB 0.01 0.03 0.04 -0.04 2.12 2.17 1wvkA3 VAL 62 HG13 0.00 0.06 0.11 -0.04 0.97 1.11 1wvkA3 VAL 62 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1wvkA3 LYS 63 H 0.03 0.05 -0.37 -0.55 8.42 7.58 1wvkA3 LYS 63 HA 0.04 0.13 0.35 -0.75 4.32 4.09 1wvkA3 LYS 63 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 1wvkA3 LYS 63 HB3 0.03 -0.06 0.00 -0.04 1.79 1.72 1wvkA3 LYS 63 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 1wvkA3 LYS 63 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1wvkA3 LYS 63 HD2 0.02 0.01 -0.16 -0.04 1.69 1.52 1wvkA3 LYS 63 HD3 0.05 -0.01 -0.21 -0.04 1.68 1.47 1wvkA3 LYS 63 HE2 0.04 0.03 -0.05 -0.04 2.99 2.96 1wvkA3 LYS 63 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 1wvkA3 CYS 64 H 0.05 0.06 -0.29 -0.55 8.50 7.78 1wvkA3 CYS 64 HA 0.05 0.10 0.62 -0.75 4.58 4.60 1wvkA3 CYS 64 HB2 0.07 0.17 0.19 -0.04 2.97 3.36 1wvkA3 CYS 64 HB3 0.04 -0.07 0.09 -0.04 2.97 2.99 1wvkA3 ARG 65 H 0.08 0.48 -0.08 -0.55 8.46 8.39 1wvkA3 ARG 65 HA 0.19 0.04 0.44 -0.75 4.34 4.25 1wvkA3 ARG 65 HB2 0.02 0.03 0.17 -0.04 1.90 2.09 1wvkA3 ARG 65 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 1wvkA3 ARG 65 HG2 -0.14 -0.03 -0.01 -0.04 1.67 1.44 1wvkA3 ARG 65 HG3 0.03 0.15 -0.33 -0.04 1.67 1.48 1wvkA3 ARG 65 HD2 -0.29 0.02 -0.03 -0.04 3.22 2.89 1wvkA3 ARG 65 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.04 1wvkA3 GLU 66 H 0.06 0.65 -0.04 -0.55 8.60 8.73 1wvkA3 GLU 66 HA 0.05 0.06 0.35 -0.75 4.29 3.99 1wvkA3 GLU 66 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 1wvkA3 GLU 66 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 1wvkA3 GLU 66 HG2 0.05 0.18 0.18 -0.04 2.34 2.71 1wvkA3 GLU 66 HG3 0.06 0.03 -0.03 -0.04 2.34 2.37 1wvkA3 HIS 67 H 0.14 0.30 -0.35 -0.55 8.41 7.96 1wvkA3 HIS 67 HA 0.02 0.10 0.52 -0.75 4.63 4.52 1wvkA3 HIS 67 HB2 0.02 0.05 0.12 -0.04 3.26 3.40 1wvkA3 HIS 67 HB3 0.03 0.08 0.12 -0.04 3.20 3.38 1wvkA3 HIS 67 HD2 0.01 -0.07 -0.14 -0.04 6.97 6.74 1wvkA3 HIS 67 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1wvkA3 ALA 68 H 0.13 0.51 -0.24 -0.55 8.40 8.26 1wvkA3 ALA 68 HA 0.10 -0.15 0.56 -0.75 4.34 4.09 1wvkA3 ALA 68 HB3 -0.01 0.12 0.20 -0.04 1.41 1.68 1wvkA3 GLU 69 H 0.04 0.62 0.00 -0.55 8.60 8.72 1wvkA3 GLU 69 HA -0.04 0.11 0.35 -0.75 4.29 3.96 1wvkA3 GLU 69 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1wvkA3 GLU 69 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1wvkA3 GLU 69 HG2 0.05 0.21 0.13 -0.04 2.34 2.68 1wvkA3 GLU 69 HG3 0.01 0.07 -0.10 -0.04 2.34 2.28 1wvkA3 ALA 70 H 0.01 0.10 -0.84 -0.55 8.40 7.12 1wvkA3 ALA 70 HA -0.02 0.04 0.56 -0.75 4.34 4.17 1wvkA3 ALA 70 HB3 -0.10 0.07 0.10 -0.04 1.41 1.44 1wvkA3 LYS 71 H 0.03 0.24 -0.39 -0.55 8.42 7.76 1wvkA3 LYS 71 HA 0.01 0.19 0.89 -0.75 4.32 4.64 1wvkA3 LYS 71 HB2 0.09 -0.12 0.23 -0.04 1.87 2.04 1wvkA3 LYS 71 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1wvkA3 LYS 71 HG2 -0.07 0.03 -0.20 -0.04 1.46 1.18 1wvkA3 LYS 71 HG3 0.07 -0.10 -0.02 -0.04 1.46 1.37 1wvkA3 LYS 71 HD2 -0.02 0.21 -0.06 -0.04 1.69 1.77 1wvkA3 LYS 71 HD3 -0.04 -0.05 -0.06 -0.04 1.68 1.50 1wvkA3 LYS 71 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 1wvkA3 LYS 71 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1wvkA3 HIS 72 H 0.10 -0.02 0.20 -0.55 8.41 8.14 1wvkA3 HIS 72 HA -0.05 -0.13 0.30 -0.75 4.63 4.00 1wvkA3 HIS 72 HB2 -0.10 0.10 -0.02 -0.04 3.26 3.21 1wvkA3 HIS 72 HB3 -0.06 0.16 -0.05 -0.04 3.20 3.21 1wvkA3 HIS 72 HD2 -0.14 -0.03 0.06 -0.04 6.97 6.82 1wvkA3 HIS 72 HE1 -0.09 0.00 -0.00 -0.04 7.75 7.62 1wvkA3 PRO 73 HA -0.09 0.15 0.35 -0.51 4.44 4.34 1wvkA3 PRO 73 HB2 -0.05 -0.00 -0.01 -0.04 2.28 2.18 1wvkA3 PRO 73 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1wvkA3 PRO 73 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 1wvkA3 PRO 73 HG3 -0.01 0.10 -0.07 -0.04 2.03 2.01 1wvkA3 PRO 73 HD2 -0.02 0.02 0.04 -0.04 3.68 3.68 1wvkA3 PRO 73 HD3 0.02 -0.02 -0.08 -0.04 3.65 3.53 1wvkA3 LYS 74 H -0.11 0.11 -0.26 -0.55 8.42 7.61 1wvkA3 LYS 74 HA -0.22 0.12 0.33 -0.75 4.32 3.79 1wvkA3 LYS 74 HB2 -0.07 0.02 -0.03 -0.04 1.87 1.74 1wvkA3 LYS 74 HB3 -0.09 0.23 -0.02 -0.04 1.79 1.87 1wvkA3 LYS 74 HG2 -0.06 -0.05 -0.19 -0.04 1.46 1.12 1wvkA3 LYS 74 HG3 -0.05 -0.08 0.02 -0.04 1.46 1.31 1wvkA3 LYS 74 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 1wvkA3 LYS 74 HD3 -0.04 0.06 -0.08 -0.04 1.68 1.58 1wvkA3 LYS 74 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 1wvkA3 LYS 74 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wvkA3 ALA 75 H -0.17 0.23 -0.02 -0.55 8.40 7.90 1wvkA3 ALA 75 HA -0.01 0.02 0.72 -0.75 4.34 4.32 1wvkA3 ALA 75 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 1wvkA3 ASP 76 H -0.02 0.12 0.08 -0.55 8.40 8.04 1wvkA3 ASP 76 HA -0.02 0.22 0.43 -0.75 4.63 4.51 1wvkA3 ASP 76 HB2 -0.01 -0.24 0.27 -0.04 2.71 2.69 1wvkA3 ASP 76 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 1wvkA3 VAL 77 H -0.01 0.20 0.16 -0.55 8.24 8.04 1wvkA3 VAL 77 HA 0.00 0.26 0.75 -0.75 4.13 4.39 1wvkA3 VAL 77 HB 0.00 0.04 0.11 -0.04 2.12 2.24 1wvkA3 VAL 77 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 1wvkA3 VAL 77 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.89 1wvkA3 VAL 78 H -0.02 0.01 -0.13 -0.55 8.24 7.55 1wvkA3 VAL 78 HA -0.08 0.21 0.55 -0.75 4.13 4.06 1wvkA3 VAL 78 HB -0.04 0.05 -0.01 -0.04 2.12 2.09 1wvkA3 VAL 78 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.91 1wvkA3 VAL 78 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.71 1wvkA3 ALA 79 H -0.01 0.19 -1.17 -0.55 8.40 6.86 1wvkA3 ALA 79 HA -0.00 0.01 0.20 -0.75 4.34 3.79 1wvkA3 ALA 79 HB3 0.00 0.11 -0.10 -0.04 1.41 1.38 1wvkA3 CYS 80 H -0.02 0.11 -0.96 -0.55 8.50 7.08 1wvkA3 CYS 80 HA 0.09 0.06 0.53 -0.75 4.58 4.50 1wvkA3 CYS 80 HB2 0.14 -0.09 0.01 -0.04 2.97 2.99 1wvkA3 CYS 80 HB3 0.05 0.08 0.01 -0.04 2.97 3.07 1wvkA3 PHE 81 H 0.01 0.48 -0.41 -0.55 8.34 7.87 1wvkA3 PHE 81 HA 0.03 0.16 0.20 -0.75 4.62 4.26 1wvkA3 PHE 81 HB2 -0.04 0.11 -0.06 -0.04 3.15 3.11 1wvkA3 PHE 81 HB3 -0.11 -0.04 0.09 -0.04 3.06 2.96 1wvkA3 PHE 81 HD2 0.05 0.04 0.00 -0.04 7.28 7.33 1wvkA3 PHE 81 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1wvkA3 PHE 81 HZ -0.15 0.01 -0.02 -0.04 7.32 7.12 1wvkA3 PRO 82 HA -0.06 0.00 0.28 -0.51 4.44 4.15 1wvkA3 PRO 82 HB2 -0.49 0.07 -0.01 -0.04 2.28 1.81 1wvkA3 PRO 82 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1wvkA3 PRO 82 HG2 -0.11 0.09 0.03 -0.04 2.03 2.00 1wvkA3 PRO 82 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1wvkA3 PRO 82 HD2 -0.25 0.13 0.04 -0.04 3.68 3.56 1wvkA3 PRO 82 HD3 -0.04 0.25 -0.19 -0.04 3.65 3.63 1wvkA3 HIS 83 H -0.38 0.15 -1.19 -0.55 8.41 6.44 1wvkA3 HIS 83 HA -0.16 0.21 0.84 -0.75 4.63 4.76 1wvkA3 HIS 83 HB2 -0.45 0.01 -0.07 -0.04 3.26 2.71 1wvkA3 HIS 83 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.06 1wvkA3 HIS 83 HD2 -1.18 -0.01 -0.11 -0.04 6.97 5.62 1wvkA3 HIS 83 HE1 -0.16 0.03 -0.04 -0.04 7.75 7.53 1wvkA3 LEU 84 H 0.02 0.40 -0.02 -0.55 8.37 8.22 1wvkA3 LEU 84 HA 0.07 0.15 0.77 -0.75 4.35 4.58 1wvkA3 LEU 84 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 1wvkA3 LEU 84 HB3 0.02 0.00 0.13 -0.04 1.64 1.75 1wvkA3 LEU 84 HG 0.40 0.04 -0.03 -0.04 1.64 2.01 1wvkA3 LEU 84 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1wvkA3 LEU 84 HD23 0.16 0.02 -0.13 -0.04 0.89 0.90 1wvkA3 LYS 85 H 0.00 0.11 -0.30 -0.55 8.42 7.68 1wvkA3 LYS 85 HA -0.00 0.00 0.41 -0.75 4.32 3.98 1wvkA3 LYS 85 HB2 0.04 0.10 0.10 -0.04 1.87 2.07 1wvkA3 LYS 85 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 1wvkA3 LYS 85 HG2 0.01 -0.14 0.02 -0.04 1.46 1.31 1wvkA3 LYS 85 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 1wvkA3 LYS 85 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 1wvkA3 LYS 85 HD3 -0.00 0.04 0.10 -0.04 1.68 1.77 1wvkA3 LYS 85 HE2 -0.01 -0.36 0.18 -0.04 2.99 2.76 1wvkA3 LYS 85 HE3 -0.02 0.27 0.10 -0.04 2.99 3.30 1wvkA3 LYS 86 H 0.03 0.05 -0.23 -0.55 8.42 7.72 1wvkA3 LYS 86 HA -0.37 0.05 0.06 -0.75 4.32 3.30 1wvkA3 LYS 86 HB2 -0.20 -0.02 -0.24 -0.04 1.87 1.37 1wvkA3 LYS 86 HB3 -0.10 0.26 -0.12 -0.04 1.79 1.79 1wvkA3 LYS 86 HG2 -0.18 0.00 0.04 -0.04 1.46 1.29 1wvkA3 LYS 86 HG3 -0.59 -0.03 -0.01 -0.04 1.46 0.79 1wvkA3 LYS 86 HD2 -0.14 -0.03 -0.04 -0.04 1.69 1.44 1wvkA3 LYS 86 HD3 -0.09 0.04 -0.02 -0.04 1.68 1.58 1wvkA3 LYS 86 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.81 1wvkA3 LYS 86 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86