============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 8.650 -11.363 9.269 -99.200 -91.000 TRP 10 1.040 10.770 -23.598 12.084 -99.200 -91.000 TRP6 10 1.020 11.439 -25.419 10.740 -99.200 -91.000 TYR 30 0.840 0.908 -39.263 7.084 -99.200 -91.000 TRP 35 1.040 6.243 -35.599 9.230 -99.200 -91.000 TRP6 35 1.020 4.198 -35.426 8.070 -99.200 -91.000 HIS 40 0.900 7.258 -31.400 4.549 -99.200 -91.000 PHE 41 1.000 11.943 -35.259 9.874 -99.200 -91.000 TRP 57 1.040 12.827 -27.987 17.906 -99.200 -91.000 TRP6 57 1.020 11.484 -26.479 19.130 -99.200 -91.000 TYR 58 0.840 8.194 -33.722 13.892 -99.200 -91.000 TYR 60 0.840 0.165 -25.825 11.818 -99.200 -91.000 PHE 66 1.000 1.346 -35.546 3.222 -99.200 -91.000 HIS 73 0.900 -13.550 -32.586 3.849 -99.200 -91.000 HIS 74 0.900 -11.414 -26.903 10.653 -99.200 -91.000 HIS 75 0.900 -15.311 -33.333 11.701 -99.200 -91.000 HIS 76 0.900 -17.729 -27.165 9.701 -99.200 -91.000 HIS 77 0.900 -13.847 -30.098 18.878 -99.200 -91.000 HIS 78 0.900 -21.842 -28.953 19.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA9 MET 1 HA -0.01 -0.07 0.18 -0.75 4.52 3.86 2kvvA9 MET 1 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 2kvvA9 MET 1 HB3 -0.01 -0.02 0.04 -0.04 2.03 2.00 2kvvA9 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.60 2kvvA9 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2kvvA9 MET 1 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 2kvvA9 ALA 2 H -0.02 0.18 0.04 -0.55 8.40 8.06 2kvvA9 ALA 2 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 2kvvA9 ALA 2 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.39 2kvvA9 GLN 3 H -0.04 0.23 0.07 -0.55 8.47 8.19 2kvvA9 GLN 3 HA -0.05 0.12 0.55 -0.75 4.36 4.22 2kvvA9 GLN 3 HB2 -0.05 0.00 0.02 -0.04 2.15 2.08 2kvvA9 GLN 3 HB3 -0.03 0.08 -0.06 -0.04 2.02 1.97 2kvvA9 GLN 3 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.32 2kvvA9 GLN 3 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 2kvvA9 GLN 3 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2kvvA9 GLN 3 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2kvvA9 ILE 4 H -0.08 0.21 0.02 -0.55 8.25 7.85 2kvvA9 ILE 4 HA -0.24 0.19 0.91 -0.75 4.18 4.29 2kvvA9 ILE 4 HB -0.13 0.00 0.16 -0.04 1.89 1.88 2kvvA9 ILE 4 HG12 -0.07 -0.07 -0.20 -0.04 1.49 1.11 2kvvA9 ILE 4 HG13 -0.05 0.03 -0.05 -0.04 1.21 1.10 2kvvA9 ILE 4 HG23 -0.51 -0.00 -0.13 -0.04 0.93 0.25 2kvvA9 ILE 4 HD13 -0.09 0.05 -0.11 -0.04 0.88 0.69 2kvvA9 ILE 5 H -0.26 0.26 0.03 -0.55 8.25 7.74 2kvvA9 ILE 5 HA -0.12 0.11 0.78 -0.75 4.18 4.20 2kvvA9 ILE 5 HB -0.08 0.05 0.14 -0.04 1.89 1.95 2kvvA9 ILE 5 HG12 -0.04 0.04 -0.04 -0.04 1.49 1.41 2kvvA9 ILE 5 HG13 -0.06 0.03 -0.11 -0.04 1.21 1.03 2kvvA9 ILE 5 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2kvvA9 ILE 5 HD13 -0.08 -0.04 -0.27 -0.04 0.88 0.45 2kvvA9 PHE 6 H -0.03 0.27 0.13 -0.55 8.34 8.16 2kvvA9 PHE 6 HA 0.03 0.24 0.82 -0.75 4.62 4.95 2kvvA9 PHE 6 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 2kvvA9 PHE 6 HB3 0.02 0.01 0.19 -0.04 3.06 3.24 2kvvA9 PHE 6 HD2 0.01 0.03 0.01 -0.04 7.28 7.30 2kvvA9 PHE 6 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2kvvA9 PHE 6 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 2kvvA9 ASN 7 H 0.05 0.04 -0.12 -0.55 8.53 7.96 2kvvA9 ASN 7 HA 0.05 0.14 0.49 -0.75 4.76 4.68 2kvvA9 ASN 7 HB2 0.01 -0.00 0.11 -0.04 2.88 2.96 2kvvA9 ASN 7 HB3 -0.01 0.01 0.17 -0.04 2.79 2.91 2kvvA9 ASN 7 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 2kvvA9 ASN 7 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2kvvA9 GLU 8 H 0.09 0.68 -0.16 -0.55 8.60 8.66 2kvvA9 GLU 8 HA -0.14 0.10 0.83 -0.75 4.29 4.32 2kvvA9 GLU 8 HB2 0.20 0.04 0.01 -0.04 2.09 2.30 2kvvA9 GLU 8 HB3 0.32 -0.03 -0.06 -0.04 1.99 2.18 2kvvA9 GLU 8 HG2 0.15 0.05 -0.11 -0.04 2.34 2.39 2kvvA9 GLU 8 HG3 0.13 -0.07 -0.49 -0.04 2.34 1.87 2kvvA9 GLU 9 H -0.29 0.16 0.00 -0.55 8.60 7.93 2kvvA9 GLU 9 HA 0.06 0.21 0.80 -0.75 4.29 4.61 2kvvA9 GLU 9 HB2 0.02 0.10 -0.03 -0.04 2.09 2.13 2kvvA9 GLU 9 HB3 0.06 -0.09 0.15 -0.04 1.99 2.07 2kvvA9 GLU 9 HG2 -0.17 0.01 -0.01 -0.04 2.34 2.13 2kvvA9 GLU 9 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.12 2kvvA9 TRP 10 H 0.32 0.21 0.01 -0.55 7.97 7.97 2kvvA9 TRP 10 HA 0.23 0.29 0.87 -0.75 4.62 5.26 2kvvA9 TRP 10 HB2 0.10 0.00 0.08 -0.04 3.23 3.37 2kvvA9 TRP 10 HB3 0.31 0.01 -0.08 -0.04 3.23 3.43 2kvvA9 TRP 10 HD1 0.02 0.03 -0.10 -0.04 7.22 7.12 2kvvA9 TRP 10 HE1 0.00 0.03 -0.07 -0.04 10.20 10.13 2kvvA9 TRP 10 HE3 0.21 0.00 -0.47 -0.04 7.59 7.29 2kvvA9 TRP 10 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 2kvvA9 TRP 10 HZ3 0.05 -0.06 -0.20 -0.04 7.13 6.88 2kvvA9 TRP 10 HH2 -0.01 0.24 -0.03 -0.04 7.19 7.35 2kvvA9 MET 11 H 0.50 0.68 0.36 -0.55 8.47 9.46 2kvvA9 MET 11 HA 0.34 0.15 0.81 -0.75 4.52 5.07 2kvvA9 MET 11 HB2 0.05 -0.10 0.06 -0.04 2.15 2.12 2kvvA9 MET 11 HB3 0.14 0.09 -0.24 -0.04 2.03 1.98 2kvvA9 MET 11 HG2 0.18 0.11 0.01 -0.04 2.63 2.89 2kvvA9 MET 11 HG3 0.11 0.00 -0.16 -0.04 2.56 2.48 2kvvA9 MET 11 HE3 -0.11 0.02 -0.12 -0.04 2.10 1.85 2kvvA9 VAL 12 H -0.29 0.14 0.17 -0.55 8.24 7.72 2kvvA9 VAL 12 HA -0.38 0.24 0.66 -0.75 4.13 3.91 2kvvA9 VAL 12 HB -0.29 -0.06 0.20 -0.04 2.12 1.94 2kvvA9 VAL 12 HG13 -0.96 0.06 0.06 -0.04 0.97 0.09 2kvvA9 VAL 12 HG23 -0.17 -0.08 0.00 -0.04 0.95 0.66 2kvvA9 GLU 13 H -0.06 0.25 0.21 -0.55 8.60 8.45 2kvvA9 GLU 13 HA -0.53 0.12 0.30 -0.75 4.29 3.43 2kvvA9 GLU 13 HB2 0.08 0.11 0.14 -0.04 2.09 2.38 2kvvA9 GLU 13 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.02 2kvvA9 GLU 13 HG2 -0.13 -0.03 -0.19 -0.04 2.34 1.95 2kvvA9 GLU 13 HG3 -0.33 0.01 -0.00 -0.04 2.34 1.98 2kvvA9 LYS 14 H -0.09 0.12 -0.04 -0.55 8.42 7.85 2kvvA9 LYS 14 HA -0.06 0.08 0.38 -0.75 4.32 3.97 2kvvA9 LYS 14 HB2 -0.05 0.00 0.10 -0.04 1.87 1.88 2kvvA9 LYS 14 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.72 2kvvA9 LYS 14 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.45 2kvvA9 LYS 14 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 2kvvA9 LYS 14 HD2 -0.03 -0.02 -0.16 -0.04 1.69 1.44 2kvvA9 LYS 14 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2kvvA9 LYS 14 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 2kvvA9 LYS 14 HE3 -0.04 -0.05 -0.13 -0.04 2.99 2.73 2kvvA9 ALA 15 H -0.09 0.02 -0.49 -0.55 8.40 7.30 2kvvA9 ALA 15 HA -0.03 0.14 0.50 -0.75 4.34 4.19 2kvvA9 ALA 15 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 2kvvA9 LEU 16 H -0.06 0.51 -0.14 -0.55 8.37 8.14 2kvvA9 LEU 16 HA 0.06 0.05 0.31 -0.75 4.35 4.01 2kvvA9 LEU 16 HB2 -0.04 0.09 0.00 -0.04 1.64 1.65 2kvvA9 LEU 16 HB3 -0.17 0.07 0.07 -0.04 1.64 1.57 2kvvA9 LEU 16 HG 0.04 0.00 -0.10 -0.04 1.64 1.55 2kvvA9 LEU 16 HD13 0.15 -0.02 -0.26 -0.04 0.93 0.76 2kvvA9 LEU 16 HD23 0.17 0.00 -0.06 -0.04 0.89 0.97 2kvvA9 MET 17 H -0.05 0.42 -0.24 -0.55 8.47 8.05 2kvvA9 MET 17 HA 0.04 -0.08 0.26 -0.75 4.52 3.98 2kvvA9 MET 17 HB2 0.00 0.37 -0.18 -0.04 2.15 2.30 2kvvA9 MET 17 HB3 -0.03 -0.10 -0.14 -0.04 2.03 1.72 2kvvA9 MET 17 HG2 -0.04 0.08 0.08 -0.04 2.63 2.70 2kvvA9 MET 17 HG3 -0.01 0.10 -0.12 -0.04 2.56 2.49 2kvvA9 MET 17 HE3 -0.06 -0.03 -0.16 -0.04 2.10 1.81 2kvvA9 VAL 18 H -0.01 0.23 -0.41 -0.55 8.24 7.50 2kvvA9 VAL 18 HA 0.01 0.09 0.47 -0.75 4.13 3.94 2kvvA9 VAL 18 HB -0.02 0.07 0.15 -0.04 2.12 2.28 2kvvA9 VAL 18 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2kvvA9 VAL 18 HG23 -0.01 0.05 0.07 -0.04 0.95 1.02 2kvvA9 ARG 19 H 0.01 0.48 -0.08 -0.55 8.46 8.32 2kvvA9 ARG 19 HA -0.03 0.05 0.43 -0.75 4.34 4.04 2kvvA9 ARG 19 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 2kvvA9 ARG 19 HB3 -0.20 -0.03 -0.01 -0.04 1.80 1.52 2kvvA9 ARG 19 HG2 -0.06 0.09 0.03 -0.04 1.67 1.70 2kvvA9 ARG 19 HG3 -0.14 -0.10 -0.08 -0.04 1.67 1.31 2kvvA9 ARG 19 HD2 -0.34 -0.00 -0.01 -0.04 3.22 2.83 2kvvA9 ARG 19 HD3 -0.12 0.03 -0.01 -0.04 3.22 3.08 2kvvA9 THR 20 H 0.11 0.42 -0.17 -0.55 8.28 8.09 2kvvA9 THR 20 HA 0.18 0.14 0.55 -0.75 4.39 4.51 2kvvA9 THR 20 HB 0.13 -0.02 -0.00 -0.04 4.32 4.39 2kvvA9 THR 20 HG23 0.19 -0.00 -0.05 -0.04 1.22 1.31 2kvvA9 GLY 21 H 0.07 0.38 -0.12 -0.55 8.43 8.22 2kvvA9 GLY 21 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2kvvA9 GLY 21 HA3 0.07 0.14 0.81 -0.51 4.01 4.53 2kvvA9 LEU 22 H 0.09 -0.02 -0.10 -0.55 8.37 7.79 2kvvA9 LEU 22 HA 0.06 0.12 0.48 -0.75 4.35 4.26 2kvvA9 LEU 22 HB2 0.11 -0.02 -0.00 -0.04 1.64 1.69 2kvvA9 LEU 22 HB3 0.08 -0.11 0.10 -0.04 1.64 1.67 2kvvA9 LEU 22 HG 0.16 0.01 -0.03 -0.04 1.64 1.74 2kvvA9 LEU 22 HD13 0.14 0.01 -0.20 -0.04 0.93 0.84 2kvvA9 LEU 22 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.03 2kvvA9 GLY 23 H 0.02 0.11 0.17 -0.55 8.43 8.18 2kvvA9 GLY 23 HA2 -0.01 0.28 0.77 -0.51 4.01 4.54 2kvvA9 GLY 23 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 2kvvA9 ALA 24 H -0.03 0.26 0.14 -0.55 8.40 8.22 2kvvA9 ALA 24 HA -0.07 0.08 0.29 -0.75 4.34 3.89 2kvvA9 ALA 24 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2kvvA9 ARG 25 H -0.05 0.12 -0.12 -0.55 8.46 7.85 2kvvA9 ARG 25 HA -0.08 0.12 0.35 -0.75 4.34 3.97 2kvvA9 ARG 25 HB2 -0.06 0.00 0.03 -0.04 1.90 1.83 2kvvA9 ARG 25 HB3 -0.07 0.09 0.05 -0.04 1.80 1.83 2kvvA9 ARG 25 HG2 -0.05 0.05 -0.00 -0.04 1.67 1.63 2kvvA9 ARG 25 HG3 -0.04 -0.09 0.03 -0.04 1.67 1.52 2kvvA9 ARG 25 HD2 -0.03 0.01 0.00 -0.04 3.22 3.15 2kvvA9 ARG 25 HD3 -0.04 0.05 0.00 -0.04 3.22 3.18 2kvvA9 GLN 26 H -0.08 0.09 -0.38 -0.55 8.47 7.56 2kvvA9 GLN 26 HA -0.23 0.20 0.80 -0.75 4.36 4.38 2kvvA9 GLN 26 HB2 -0.07 0.02 0.07 -0.04 2.15 2.13 2kvvA9 GLN 26 HB3 -0.03 -0.07 0.14 -0.04 2.02 2.02 2kvvA9 GLN 26 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.25 2kvvA9 GLN 26 HG3 -0.23 0.04 0.07 -0.04 2.39 2.23 2kvvA9 GLN 26 HE21 0.10 0.06 -0.02 -0.04 6.97 7.07 2kvvA9 GLN 26 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 2kvvA9 ILE 27 H -0.10 0.50 0.01 -0.55 8.25 8.10 2kvvA9 ILE 27 HA -0.30 0.07 0.43 -0.75 4.18 3.63 2kvvA9 ILE 27 HB -0.12 0.06 0.13 -0.04 1.89 1.92 2kvvA9 ILE 27 HG12 0.10 0.00 -0.07 -0.04 1.49 1.49 2kvvA9 ILE 27 HG13 -0.02 0.22 -0.03 -0.04 1.21 1.34 2kvvA9 ILE 27 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2kvvA9 ILE 27 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.56 2kvvA9 GLU 28 H -0.16 0.59 0.02 -0.55 8.60 8.50 2kvvA9 GLU 28 HA -0.17 0.05 0.35 -0.75 4.29 3.76 2kvvA9 GLU 28 HB2 -0.09 0.02 0.03 -0.04 2.09 2.02 2kvvA9 GLU 28 HB3 -0.08 -0.00 0.09 -0.04 1.99 1.95 2kvvA9 GLU 28 HG2 -0.11 -0.04 0.11 -0.04 2.34 2.26 2kvvA9 GLU 28 HG3 -0.12 0.10 -0.22 -0.04 2.34 2.06 2kvvA9 SER 29 H -0.25 0.12 -0.68 -0.55 8.46 7.09 2kvvA9 SER 29 HA -0.20 0.06 0.46 -0.75 4.49 4.06 2kvvA9 SER 29 HB2 -0.25 0.13 0.18 -0.04 3.95 3.98 2kvvA9 SER 29 HB3 -0.50 0.19 0.19 -0.04 3.93 3.76 2kvvA9 TYR 30 H -0.56 0.49 -0.08 -0.55 8.29 7.60 2kvvA9 TYR 30 HA -0.33 0.03 0.49 -0.75 4.56 4.00 2kvvA9 TYR 30 HB2 -1.67 0.13 0.16 -0.04 3.06 1.65 2kvvA9 TYR 30 HB3 -1.45 -0.12 0.06 -0.04 2.98 1.44 2kvvA9 TYR 30 HD2 -0.34 -0.05 -0.00 -0.04 7.15 6.71 2kvvA9 TYR 30 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.86 2kvvA9 ARG 31 H -0.43 0.38 -0.47 -0.55 8.46 7.39 2kvvA9 ARG 31 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 2kvvA9 ARG 31 HB2 -0.18 0.22 0.12 -0.04 1.90 2.02 2kvvA9 ARG 31 HB3 -0.09 -0.02 0.06 -0.04 1.80 1.70 2kvvA9 ARG 31 HG2 -0.34 -0.03 -0.05 -0.04 1.67 1.21 2kvvA9 ARG 31 HG3 -0.45 0.16 -0.11 -0.04 1.67 1.23 2kvvA9 ARG 31 HD2 0.02 -0.07 -0.12 -0.04 3.22 3.00 2kvvA9 ARG 31 HD3 -0.10 -0.07 -0.10 -0.04 3.22 2.90 2kvvA9 GLN 32 H -0.11 0.34 -0.65 -0.55 8.47 7.51 2kvvA9 GLN 32 HA -0.00 0.06 0.53 -0.75 4.36 4.19 2kvvA9 GLN 32 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.14 2kvvA9 GLN 32 HB3 -0.06 0.04 0.14 -0.04 2.02 2.11 2kvvA9 GLN 32 HG2 -0.07 0.16 0.16 -0.04 2.40 2.62 2kvvA9 GLN 32 HG3 -0.01 -0.06 -0.22 -0.04 2.39 2.06 2kvvA9 GLN 32 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.81 2kvvA9 GLN 32 HE22 -0.07 -0.06 -0.01 -0.04 7.69 7.51 2kvvA9 GLY 33 H 0.02 0.24 -0.25 -0.55 8.43 7.89 2kvvA9 GLY 33 HA2 0.05 0.12 0.49 -0.51 4.01 4.16 2kvvA9 GLY 33 HA3 0.04 -0.01 0.20 -0.51 4.01 3.73 2kvvA9 ALA 34 H 0.04 0.12 0.20 -0.55 8.40 8.21 2kvvA9 ALA 34 HA -0.06 0.06 0.41 -0.75 4.34 3.99 2kvvA9 ALA 34 HB3 -0.31 -0.01 0.14 -0.04 1.41 1.18 2kvvA9 TRP 35 H 0.33 0.47 -0.12 -0.55 7.97 8.10 2kvvA9 TRP 35 HA -0.10 0.02 0.56 -0.75 4.62 4.35 2kvvA9 TRP 35 HB2 -0.05 -0.00 -0.04 -0.04 3.23 3.09 2kvvA9 TRP 35 HB3 0.01 -0.02 -0.17 -0.04 3.23 3.01 2kvvA9 TRP 35 HD1 -0.06 -0.02 -0.16 -0.04 7.22 6.94 2kvvA9 TRP 35 HE1 0.14 -0.07 -0.09 -0.04 10.20 10.14 2kvvA9 TRP 35 HE3 -0.36 -0.19 -0.61 -0.04 7.59 6.39 2kvvA9 TRP 35 HZ2 0.02 -0.04 -0.07 -0.04 7.44 7.31 2kvvA9 TRP 35 HZ3 -1.23 0.04 -0.07 -0.04 7.13 5.82 2kvvA9 TRP 35 HH2 -0.20 0.03 -0.05 -0.04 7.19 6.94 2kvvA9 ILE 36 H -0.28 0.19 0.18 -0.55 8.25 7.79 2kvvA9 ILE 36 HA 0.10 0.18 0.71 -0.75 4.18 4.42 2kvvA9 ILE 36 HB -0.05 -0.16 0.18 -0.04 1.89 1.81 2kvvA9 ILE 36 HG12 -0.03 0.10 -0.02 -0.04 1.49 1.50 2kvvA9 ILE 36 HG13 -0.24 0.19 0.03 -0.04 1.21 1.14 2kvvA9 ILE 36 HG23 -0.00 0.05 0.01 -0.04 0.93 0.94 2kvvA9 ILE 36 HD13 -0.05 -0.02 0.04 -0.04 0.88 0.81 2kvvA9 GLU 37 H -0.04 0.20 0.16 -0.55 8.60 8.37 2kvvA9 GLU 37 HA -1.13 0.24 0.46 -0.75 4.29 3.11 2kvvA9 GLU 37 HB2 -0.38 -0.03 0.14 -0.04 2.09 1.78 2kvvA9 GLU 37 HB3 -0.32 0.06 0.14 -0.04 1.99 1.84 2kvvA9 GLU 37 HG2 -0.08 -0.01 0.11 -0.04 2.34 2.33 2kvvA9 GLU 37 HG3 -0.11 -0.01 -0.14 -0.04 2.34 2.04 2kvvA9 GLY 38 H -0.33 0.53 0.23 -0.55 8.43 8.31 2kvvA9 GLY 38 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 2kvvA9 GLY 38 HA3 -0.04 0.13 0.50 -0.51 4.01 4.09 2kvvA9 VAL 39 H 0.01 0.55 -0.69 -0.55 8.24 7.56 2kvvA9 VAL 39 HA 0.12 0.10 0.49 -0.75 4.13 4.08 2kvvA9 VAL 39 HB 0.20 -0.03 0.12 -0.04 2.12 2.38 2kvvA9 VAL 39 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.98 2kvvA9 VAL 39 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 2kvvA9 HIS 40 H 0.22 0.65 0.15 -0.55 8.41 8.88 2kvvA9 HIS 40 HA -0.18 0.10 0.69 -0.75 4.63 4.49 2kvvA9 HIS 40 HB2 0.02 -0.00 0.11 -0.04 3.26 3.36 2kvvA9 HIS 40 HB3 -0.57 -0.04 0.03 -0.04 3.20 2.58 2kvvA9 HIS 40 HD2 -0.81 -0.05 -0.12 -0.04 6.97 5.95 2kvvA9 HIS 40 HE1 -0.06 0.01 0.01 -0.04 7.75 7.67 2kvvA9 PHE 41 H 0.11 0.27 -0.21 -0.55 8.34 7.96 2kvvA9 PHE 41 HA 0.15 0.30 0.39 -0.75 4.62 4.71 2kvvA9 PHE 41 HB2 -0.48 -0.01 -0.25 -0.04 3.15 2.36 2kvvA9 PHE 41 HB3 -0.43 0.06 -0.17 -0.04 3.06 2.48 2kvvA9 PHE 41 HD2 -0.02 -0.06 -0.39 -0.04 7.28 6.76 2kvvA9 PHE 41 HE2 0.11 0.19 -0.32 -0.04 7.38 7.32 2kvvA9 PHE 41 HZ 0.09 0.11 -0.05 -0.04 7.32 7.43 2kvvA9 LYS 42 H 0.27 0.55 0.17 -0.55 8.42 8.86 2kvvA9 LYS 42 HA -0.15 0.02 1.02 -0.75 4.32 4.45 2kvvA9 LYS 42 HB2 -0.11 0.04 0.03 -0.04 1.87 1.79 2kvvA9 LYS 42 HB3 -0.01 0.13 -0.01 -0.04 1.79 1.86 2kvvA9 LYS 42 HG2 -0.28 0.03 0.02 -0.04 1.46 1.19 2kvvA9 LYS 42 HG3 -0.25 -0.05 -0.19 -0.04 1.46 0.94 2kvvA9 LYS 42 HD2 -0.30 0.01 -0.08 -0.04 1.69 1.28 2kvvA9 LYS 42 HD3 -0.35 0.11 -0.02 -0.04 1.68 1.38 2kvvA9 LYS 42 HE2 -2.07 -0.02 -0.06 -0.04 2.99 0.80 2kvvA9 LYS 42 HE3 -0.76 -0.03 -0.08 -0.04 2.99 2.08 2kvvA9 ARG 43 H -0.07 0.14 0.09 -0.55 8.46 8.08 2kvvA9 ARG 43 HA 0.09 0.04 0.12 -0.75 4.34 3.84 2kvvA9 ARG 43 HB2 -0.02 -0.00 0.15 -0.04 1.90 1.99 2kvvA9 ARG 43 HB3 0.03 0.01 -0.10 -0.04 1.80 1.70 2kvvA9 ARG 43 HG2 0.06 0.09 -0.05 -0.04 1.67 1.73 2kvvA9 ARG 43 HG3 -0.03 -0.08 0.03 -0.04 1.67 1.55 2kvvA9 ARG 43 HD2 0.03 0.03 0.02 -0.04 3.22 3.25 2kvvA9 ARG 43 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2kvvA9 VAL 44 H 0.16 0.52 0.12 -0.55 8.24 8.49 2kvvA9 VAL 44 HA -0.10 0.10 0.74 -0.75 4.13 4.11 2kvvA9 VAL 44 HB 0.00 0.09 0.22 -0.04 2.12 2.39 2kvvA9 VAL 44 HG13 -0.38 -0.01 -0.15 -0.04 0.97 0.39 2kvvA9 VAL 44 HG23 -0.33 0.02 -0.04 -0.04 0.95 0.55 2kvvA9 SER 45 H -0.04 0.24 0.09 -0.55 8.46 8.20 2kvvA9 SER 45 HA 0.03 0.23 0.77 -0.75 4.49 4.77 2kvvA9 SER 45 HB2 0.00 -0.08 -0.01 -0.04 3.95 3.82 2kvvA9 SER 45 HB3 0.01 -0.07 -0.10 -0.04 3.93 3.72 2kvvA9 PRO 46 HA -0.02 0.09 0.37 -0.51 4.44 4.36 2kvvA9 PRO 46 HB2 0.01 -0.00 0.05 -0.04 2.28 2.31 2kvvA9 PRO 46 HB3 0.03 0.03 0.12 -0.04 2.02 2.17 2kvvA9 PRO 46 HG2 0.02 -0.03 0.03 -0.04 2.03 2.02 2kvvA9 PRO 46 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2kvvA9 PRO 46 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 2kvvA9 PRO 46 HD3 0.07 0.24 0.32 -0.04 3.65 4.23 2kvvA9 SER 47 H -0.01 0.07 -0.51 -0.55 8.46 7.47 2kvvA9 SER 47 HA -0.02 0.20 0.84 -0.75 4.49 4.77 2kvvA9 SER 47 HB2 -0.00 0.07 -0.07 -0.04 3.95 3.91 2kvvA9 SER 47 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2kvvA9 GLY 48 H -0.02 0.15 0.12 -0.55 8.43 8.13 2kvvA9 GLY 48 HA2 -0.03 0.22 0.76 -0.51 4.01 4.46 2kvvA9 GLY 48 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 2kvvA9 GLU 49 H -0.01 -0.05 -0.21 -0.55 8.60 7.78 2kvvA9 GLU 49 HA -0.01 0.14 0.58 -0.75 4.29 4.25 2kvvA9 GLU 49 HB2 -0.00 -0.04 -0.03 -0.04 2.09 1.98 2kvvA9 GLU 49 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.94 2kvvA9 GLU 49 HG2 -0.01 -0.09 -0.02 -0.04 2.34 2.18 2kvvA9 GLU 49 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 2kvvA9 LYS 50 H -0.00 0.13 0.09 -0.55 8.42 8.08 2kvvA9 LYS 50 HA -0.00 0.10 0.40 -0.75 4.32 4.06 2kvvA9 LYS 50 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.01 2kvvA9 LYS 50 HB3 -0.00 0.02 0.08 -0.04 1.79 1.86 2kvvA9 LYS 50 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 2kvvA9 LYS 50 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 2kvvA9 LYS 50 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 2kvvA9 LYS 50 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 2kvvA9 LYS 50 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2kvvA9 LYS 50 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.97 2kvvA9 THR 51 H 0.00 0.41 0.36 -0.55 8.28 8.51 2kvvA9 THR 51 HA 0.01 0.18 0.83 -0.75 4.39 4.65 2kvvA9 THR 51 HB 0.01 -0.10 0.03 -0.04 4.32 4.22 2kvvA9 THR 51 HG23 0.00 -0.00 -0.31 -0.04 1.22 0.87 2kvvA9 LEU 52 H 0.01 0.20 0.11 -0.55 8.37 8.15 2kvvA9 LEU 52 HA 0.02 0.18 0.58 -0.75 4.35 4.37 2kvvA9 LEU 52 HB2 0.02 0.01 0.09 -0.04 1.64 1.71 2kvvA9 LEU 52 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 2kvvA9 LEU 52 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2kvvA9 LEU 52 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 2kvvA9 LEU 52 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2kvvA9 ARG 53 H 0.02 0.08 -0.66 -0.55 8.46 7.35 2kvvA9 ARG 53 HA 0.04 0.16 0.38 -0.75 4.34 4.16 2kvvA9 ARG 53 HB2 0.03 0.00 0.05 -0.04 1.90 1.94 2kvvA9 ARG 53 HB3 0.04 0.03 0.17 -0.04 1.80 2.01 2kvvA9 ARG 53 HG2 0.03 0.05 -0.05 -0.04 1.67 1.65 2kvvA9 ARG 53 HG3 0.02 -0.13 -0.03 -0.04 1.67 1.49 2kvvA9 ARG 53 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2kvvA9 ARG 53 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 2kvvA9 GLY 54 H 0.03 0.18 -0.90 -0.55 8.43 7.19 2kvvA9 GLY 54 HA2 0.05 0.07 0.12 -0.51 4.01 3.73 2kvvA9 GLY 54 HA3 0.04 0.02 0.17 -0.51 4.01 3.73 2kvvA9 THR 55 H 0.11 0.55 0.21 -0.55 8.28 8.61 2kvvA9 THR 55 HA 0.12 -0.00 0.55 -0.75 4.39 4.30 2kvvA9 THR 55 HB 0.28 0.13 0.22 -0.04 4.32 4.91 2kvvA9 THR 55 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 2kvvA9 THR 56 H 0.15 0.12 0.17 -0.55 8.28 8.16 2kvvA9 THR 56 HA 0.23 0.15 0.48 -0.75 4.39 4.50 2kvvA9 THR 56 HB 0.19 0.04 -0.09 -0.04 4.32 4.42 2kvvA9 THR 56 HG23 0.13 -0.02 -0.10 -0.04 1.22 1.19 2kvvA9 TRP 57 H 0.39 0.64 0.33 -0.55 7.97 8.78 2kvvA9 TRP 57 HA 0.27 0.11 0.91 -0.75 4.62 5.16 2kvvA9 TRP 57 HB2 0.08 0.03 0.10 -0.04 3.23 3.39 2kvvA9 TRP 57 HB3 0.35 -0.02 -0.10 -0.04 3.23 3.42 2kvvA9 TRP 57 HD1 0.04 0.18 -0.21 -0.04 7.22 7.19 2kvvA9 TRP 57 HE1 0.04 0.05 -0.05 -0.04 10.20 10.19 2kvvA9 TRP 57 HE3 0.25 -0.04 -0.55 -0.04 7.59 7.21 2kvvA9 TRP 57 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.43 2kvvA9 TRP 57 HZ3 0.12 0.12 -0.03 -0.04 7.13 7.29 2kvvA9 TRP 57 HH2 0.06 0.01 -0.01 -0.04 7.19 7.20 2kvvA9 TYR 58 H 0.57 0.64 0.32 -0.55 8.29 9.27 2kvvA9 TYR 58 HA 0.32 0.20 0.76 -0.75 4.56 5.09 2kvvA9 TYR 58 HB2 0.14 0.03 0.07 -0.04 3.06 3.25 2kvvA9 TYR 58 HB3 0.06 0.04 -0.03 -0.04 2.98 3.01 2kvvA9 TYR 58 HD2 0.11 0.05 -0.05 -0.04 7.15 7.21 2kvvA9 TYR 58 HE2 0.21 0.00 -0.08 -0.04 6.85 6.93 2kvvA9 ASN 59 H 0.01 0.79 0.23 -0.55 8.53 9.01 2kvvA9 ASN 59 HA -0.68 0.12 0.74 -0.75 4.76 4.18 2kvvA9 ASN 59 HB2 -0.80 0.10 0.03 -0.04 2.88 2.17 2kvvA9 ASN 59 HB3 -0.48 -0.07 0.32 -0.04 2.79 2.53 2kvvA9 ASN 59 HD21 -0.51 0.33 0.11 -0.04 7.03 6.91 2kvvA9 ASN 59 HD22 -0.49 -0.03 0.04 -0.04 7.74 7.22 2kvvA9 TYR 60 H -0.08 0.70 0.35 -0.55 8.29 8.71 2kvvA9 TYR 60 HA -0.12 -0.02 0.32 -0.75 4.56 3.99 2kvvA9 TYR 60 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.07 2kvvA9 TYR 60 HB3 -0.11 0.06 0.21 -0.04 2.98 3.10 2kvvA9 TYR 60 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.97 2kvvA9 TYR 60 HE2 -0.02 0.04 -0.15 -0.04 6.85 6.68 2kvvA9 PRO 61 HA -0.27 0.08 0.39 -0.51 4.44 4.13 2kvvA9 PRO 61 HB2 -0.25 0.03 0.04 -0.04 2.28 2.06 2kvvA9 PRO 61 HB3 -0.14 0.07 0.04 -0.04 2.02 1.95 2kvvA9 PRO 61 HG2 -0.19 0.10 -0.03 -0.04 2.03 1.88 2kvvA9 PRO 61 HG3 -0.03 0.07 -0.03 -0.04 2.03 1.99 2kvvA9 PRO 61 HD2 -0.31 0.04 0.03 -0.04 3.68 3.39 2kvvA9 PRO 61 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 2kvvA9 GLU 62 H -0.41 0.15 -0.27 -0.55 8.60 7.53 2kvvA9 GLU 62 HA -0.38 0.06 0.37 -0.75 4.29 3.58 2kvvA9 GLU 62 HB2 -0.72 0.13 0.16 -0.04 2.09 1.61 2kvvA9 GLU 62 HB3 -1.59 -0.03 -0.02 -0.04 1.99 0.31 2kvvA9 GLU 62 HG2 -0.40 -0.08 0.05 -0.04 2.34 1.87 2kvvA9 GLU 62 HG3 -0.35 0.25 -0.06 -0.04 2.34 2.13 2kvvA9 ILE 63 H -0.48 0.49 -0.09 -0.55 8.25 7.63 2kvvA9 ILE 63 HA -0.50 0.05 0.52 -0.75 4.18 3.49 2kvvA9 ILE 63 HB -0.29 0.07 0.14 -0.04 1.89 1.77 2kvvA9 ILE 63 HG12 -1.57 -0.05 -0.01 -0.04 1.49 -0.18 2kvvA9 ILE 63 HG13 -0.58 0.16 0.08 -0.04 1.21 0.83 2kvvA9 ILE 63 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 2kvvA9 ILE 63 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 2kvvA9 ASN 64 H -0.46 0.80 0.09 -0.55 8.53 8.41 2kvvA9 ASN 64 HA -0.19 0.01 0.41 -0.75 4.76 4.23 2kvvA9 ASN 64 HB2 -1.07 -0.01 0.07 -0.04 2.88 1.83 2kvvA9 ASN 64 HB3 -0.52 0.05 0.09 -0.04 2.79 2.36 2kvvA9 ASN 64 HD21 -0.16 -0.00 0.00 -0.04 7.03 6.82 2kvvA9 ASN 64 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2kvvA9 LYS 65 H -0.23 0.52 -0.30 -0.55 8.42 7.85 2kvvA9 LYS 65 HA -0.09 0.02 0.43 -0.75 4.32 3.92 2kvvA9 LYS 65 HB2 -0.15 0.25 0.17 -0.04 1.87 2.11 2kvvA9 LYS 65 HB3 -0.07 0.08 0.11 -0.04 1.79 1.87 2kvvA9 LYS 65 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.36 2kvvA9 LYS 65 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2kvvA9 LYS 65 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.47 2kvvA9 LYS 65 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2kvvA9 LYS 65 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2kvvA9 LYS 65 HE3 0.05 0.08 -0.20 -0.04 2.99 2.88 2kvvA9 PHE 66 H 0.05 0.41 -0.16 -0.55 8.34 8.08 2kvvA9 PHE 66 HA -0.01 0.01 0.40 -0.75 4.62 4.27 2kvvA9 PHE 66 HB2 0.06 0.04 0.17 -0.04 3.15 3.38 2kvvA9 PHE 66 HB3 -0.06 0.14 0.23 -0.04 3.06 3.33 2kvvA9 PHE 66 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 2kvvA9 PHE 66 HE2 -0.33 -0.01 -0.02 -0.04 7.38 6.98 2kvvA9 PHE 66 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.31 2kvvA9 ILE 67 H 0.08 0.57 -0.12 -0.55 8.25 8.23 2kvvA9 ILE 67 HA -0.15 -0.01 0.43 -0.75 4.18 3.69 2kvvA9 ILE 67 HB -0.01 0.12 0.12 -0.04 1.89 2.07 2kvvA9 ILE 67 HG12 0.18 -0.07 -0.00 -0.04 1.49 1.56 2kvvA9 ILE 67 HG13 0.20 0.25 0.05 -0.04 1.21 1.66 2kvvA9 ILE 67 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2kvvA9 ILE 67 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.86 2kvvA9 ARG 68 H -0.08 0.58 -0.22 -0.55 8.46 8.19 2kvvA9 ARG 68 HA -0.07 -0.03 0.28 -0.75 4.34 3.77 2kvvA9 ARG 68 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 2kvvA9 ARG 68 HB3 -0.07 0.15 0.16 -0.04 1.80 2.00 2kvvA9 ARG 68 HG2 -0.05 -0.00 -0.13 -0.04 1.67 1.45 2kvvA9 ARG 68 HG3 -0.04 0.02 0.05 -0.04 1.67 1.66 2kvvA9 ARG 68 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.09 2kvvA9 ARG 68 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2kvvA9 ASP 69 H -0.14 0.38 -0.36 -0.55 8.40 7.73 2kvvA9 ASP 69 HA -0.08 0.02 0.41 -0.75 4.63 4.22 2kvvA9 ASP 69 HB2 -0.24 0.12 0.16 -0.04 2.71 2.71 2kvvA9 ASP 69 HB3 -0.11 -0.06 0.03 -0.04 2.70 2.52 2kvvA9 SER 70 H -0.23 0.26 -0.09 -0.55 8.46 7.85 2kvvA9 SER 70 HA -0.11 0.09 0.57 -0.75 4.49 4.28 2kvvA9 SER 70 HB2 -0.21 -0.03 0.08 -0.04 3.95 3.75 2kvvA9 SER 70 HB3 -0.18 0.02 0.13 -0.04 3.93 3.86 2kvvA9 LEU 71 H -0.14 0.60 0.08 -0.55 8.37 8.37 2kvvA9 LEU 71 HA -0.18 0.00 0.42 -0.75 4.35 3.83 2kvvA9 LEU 71 HB2 -0.08 -0.07 0.07 -0.04 1.64 1.52 2kvvA9 LEU 71 HB3 -0.10 0.04 -0.06 -0.04 1.64 1.47 2kvvA9 LEU 71 HG -0.19 0.16 -0.27 -0.04 1.64 1.30 2kvvA9 LEU 71 HD13 -0.08 -0.03 0.07 -0.04 0.93 0.84 2kvvA9 LEU 71 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.74 2kvvA9 GLU 72 H -0.14 0.33 -0.23 -0.55 8.60 8.01 2kvvA9 GLU 72 HA -0.08 0.13 0.37 -0.75 4.29 3.96 2kvvA9 GLU 72 HB2 -0.21 0.11 0.24 -0.04 2.09 2.19 2kvvA9 GLU 72 HB3 -0.03 -0.11 0.03 -0.04 1.99 1.85 2kvvA9 GLU 72 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.23 2kvvA9 GLU 72 HG3 -0.11 0.14 -0.56 -0.04 2.34 1.78 2kvvA9 HIS 73 H -0.74 0.71 0.25 -0.55 8.41 8.08 2kvvA9 HIS 73 HA 0.02 0.06 0.58 -0.75 4.63 4.54 2kvvA9 HIS 73 HB2 0.01 -0.00 -0.08 -0.04 3.26 3.16 2kvvA9 HIS 73 HB3 0.02 -0.02 0.03 -0.04 3.20 3.18 2kvvA9 HIS 73 HD2 0.01 -0.05 0.08 -0.04 6.97 6.96 2kvvA9 HIS 73 HE1 0.00 -0.07 0.05 -0.04 7.75 7.68 2kvvA9 HIS 74 H 0.14 0.12 0.11 -0.55 8.41 8.25 2kvvA9 HIS 74 HA 0.03 0.08 0.60 -0.75 4.63 4.59 2kvvA9 HIS 74 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 2kvvA9 HIS 74 HB3 -0.06 -0.05 0.14 -0.04 3.20 3.19 2kvvA9 HIS 74 HD2 0.03 -0.01 0.00 -0.04 6.97 6.95 2kvvA9 HIS 74 HE1 0.02 -0.10 -0.01 -0.04 7.75 7.61 2kvvA9 HIS 75 H -0.07 0.17 0.15 -0.55 8.41 8.11 2kvvA9 HIS 75 HA -0.15 0.01 0.43 -0.75 4.63 4.16 2kvvA9 HIS 75 HB2 -0.03 0.04 0.10 -0.04 3.26 3.33 2kvvA9 HIS 75 HB3 -0.13 -0.01 0.08 -0.04 3.20 3.10 2kvvA9 HIS 75 HD2 0.00 -0.04 -0.18 -0.04 6.97 6.70 2kvvA9 HIS 75 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2kvvA9 HIS 76 H -0.43 0.09 0.16 -0.55 8.41 7.68 2kvvA9 HIS 76 HA -0.11 0.09 0.56 -0.75 4.63 4.42 2kvvA9 HIS 76 HB2 -0.19 -0.05 0.12 -0.04 3.26 3.11 2kvvA9 HIS 76 HB3 -0.06 0.04 -0.02 -0.04 3.20 3.12 2kvvA9 HIS 76 HD2 0.07 -0.00 0.00 -0.04 6.97 6.99 2kvvA9 HIS 76 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 2kvvA9 HIS 77 H 0.13 0.17 0.18 -0.55 8.41 8.34 2kvvA9 HIS 77 HA -0.00 0.08 0.73 -0.75 4.63 4.68 2kvvA9 HIS 77 HB2 0.04 0.06 0.04 -0.04 3.26 3.36 2kvvA9 HIS 77 HB3 0.05 -0.00 0.10 -0.04 3.20 3.31 2kvvA9 HIS 77 HD2 0.01 0.03 -0.26 -0.04 6.97 6.71 2kvvA9 HIS 77 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 2kvvA9 HIS 78 H -0.32 0.11 0.06 -0.55 8.41 7.71 2kvvA9 HIS 78 HA 0.01 0.22 0.58 -0.75 4.63 4.68 2kvvA9 HIS 78 HB2 -0.05 0.07 -0.24 -0.04 3.26 3.00 2kvvA9 HIS 78 HB3 -0.08 0.01 0.00 -0.04 3.20 3.09 2kvvA9 HIS 78 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.93 2kvvA9 HIS 78 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69