============================================================================= 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 7.147 -13.351 8.409 -99.200 -91.000 TRP 10 1.040 12.078 -23.933 11.054 -99.200 -91.000 TRP6 10 1.020 12.675 -26.028 10.141 -99.200 -91.000 TYR 30 0.840 1.318 -39.109 8.784 -99.200 -91.000 TRP 35 1.040 7.951 -36.009 9.526 -99.200 -91.000 TRP6 35 1.020 5.788 -35.554 8.689 -99.200 -91.000 HIS 40 0.900 7.441 -33.248 4.393 -99.200 -91.000 PHE 41 1.000 13.410 -35.069 9.007 -99.200 -91.000 TRP 57 1.040 13.420 -27.801 17.184 -99.200 -91.000 TRP6 57 1.020 12.659 -25.687 17.891 -99.200 -91.000 TYR 58 0.840 9.465 -33.381 13.524 -99.200 -91.000 TYR 60 0.840 1.789 -25.191 11.264 -99.200 -91.000 PHE 66 1.000 0.704 -35.584 4.046 -99.200 -91.000 HIS 73 0.900 -16.573 -31.094 4.295 -99.200 -91.000 HIS 74 0.900 -15.866 -25.174 3.452 -99.200 -91.000 HIS 75 0.900 -12.920 -28.852 11.472 -99.200 -91.000 HIS 76 0.900 -15.768 -22.629 8.647 -99.200 -91.000 HIS 77 0.900 -11.232 -22.114 17.067 -99.200 -91.000 HIS 78 0.900 -11.152 -28.176 17.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA13 MET 1 HA -0.03 -0.02 0.06 -0.75 4.52 3.77 2kvvA13 MET 1 HB2 -0.02 0.00 0.01 -0.04 2.15 2.11 2kvvA13 MET 1 HB3 -0.02 -0.01 0.02 -0.04 2.03 1.99 2kvvA13 MET 1 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 2kvvA13 MET 1 HG3 -0.01 0.03 -0.26 -0.04 2.56 2.27 2kvvA13 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2kvvA13 ALA 2 H -0.02 0.22 0.06 -0.55 8.40 8.12 2kvvA13 ALA 2 HA -0.02 0.04 0.40 -0.75 4.34 4.02 2kvvA13 ALA 2 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 2kvvA13 GLN 3 H -0.04 0.14 0.01 -0.55 8.47 8.04 2kvvA13 GLN 3 HA -0.05 0.20 0.71 -0.75 4.36 4.47 2kvvA13 GLN 3 HB2 -0.02 0.05 -0.08 -0.04 2.15 2.05 2kvvA13 GLN 3 HB3 -0.04 -0.04 -0.01 -0.04 2.02 1.89 2kvvA13 GLN 3 HG2 -0.09 0.01 -0.42 -0.04 2.40 1.87 2kvvA13 GLN 3 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 2kvvA13 GLN 3 HE21 -0.03 -0.04 -0.19 -0.04 6.97 6.67 2kvvA13 GLN 3 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 2kvvA13 ILE 4 H -0.12 0.17 0.01 -0.55 8.25 7.76 2kvvA13 ILE 4 HA -0.17 0.15 0.60 -0.75 4.18 4.01 2kvvA13 ILE 4 HB -0.35 -0.04 0.16 -0.04 1.89 1.62 2kvvA13 ILE 4 HG12 -0.09 0.01 -0.03 -0.04 1.49 1.33 2kvvA13 ILE 4 HG13 -0.09 -0.00 -0.01 -0.04 1.21 1.07 2kvvA13 ILE 4 HG23 -0.37 -0.00 -0.15 -0.04 0.93 0.37 2kvvA13 ILE 4 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.66 2kvvA13 ILE 5 H -0.15 0.34 0.11 -0.55 8.25 8.00 2kvvA13 ILE 5 HA -0.15 0.03 0.68 -0.75 4.18 3.98 2kvvA13 ILE 5 HB -0.05 0.06 0.14 -0.04 1.89 1.99 2kvvA13 ILE 5 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 2kvvA13 ILE 5 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 2kvvA13 ILE 5 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.73 2kvvA13 ILE 5 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.61 2kvvA13 PHE 6 H 0.00 0.14 0.16 -0.55 8.34 8.08 2kvvA13 PHE 6 HA 0.04 0.15 0.24 -0.75 4.62 4.29 2kvvA13 PHE 6 HB2 0.05 -0.13 0.15 -0.04 3.15 3.18 2kvvA13 PHE 6 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 2kvvA13 PHE 6 HD2 0.04 -0.04 0.05 -0.04 7.28 7.29 2kvvA13 PHE 6 HE2 0.02 -0.01 0.02 -0.04 7.38 7.38 2kvvA13 PHE 6 HZ 0.02 -0.01 0.03 -0.04 7.32 7.32 2kvvA13 ASN 7 H 0.19 0.06 0.01 -0.55 8.53 8.25 2kvvA13 ASN 7 HA 0.05 -0.04 0.30 -0.75 4.76 4.32 2kvvA13 ASN 7 HB2 0.05 0.35 0.03 -0.04 2.88 3.28 2kvvA13 ASN 7 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 2kvvA13 ASN 7 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.88 2kvvA13 ASN 7 HD22 0.01 0.09 -0.11 -0.04 7.74 7.69 2kvvA13 GLU 8 H 0.19 0.01 -0.36 -0.55 8.60 7.89 2kvvA13 GLU 8 HA 0.25 0.27 0.71 -0.75 4.29 4.77 2kvvA13 GLU 8 HB2 0.30 -0.00 0.15 -0.04 2.09 2.49 2kvvA13 GLU 8 HB3 0.25 0.12 -0.05 -0.04 1.99 2.27 2kvvA13 GLU 8 HG2 0.15 0.07 -0.03 -0.04 2.34 2.49 2kvvA13 GLU 8 HG3 0.22 -0.17 -0.09 -0.04 2.34 2.26 2kvvA13 GLU 9 H 0.01 0.03 -0.43 -0.55 8.60 7.66 2kvvA13 GLU 9 HA 0.09 0.13 0.50 -0.75 4.29 4.26 2kvvA13 GLU 9 HB2 0.13 -0.06 0.17 -0.04 2.09 2.29 2kvvA13 GLU 9 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 2kvvA13 GLU 9 HG2 0.13 0.07 0.00 -0.04 2.34 2.51 2kvvA13 GLU 9 HG3 0.06 0.06 -0.01 -0.04 2.34 2.41 2kvvA13 TRP 10 H 0.40 0.46 0.25 -0.55 7.97 8.53 2kvvA13 TRP 10 HA 0.26 0.26 0.92 -0.75 4.62 5.31 2kvvA13 TRP 10 HB2 0.32 0.02 0.10 -0.04 3.23 3.63 2kvvA13 TRP 10 HB3 0.62 -0.05 -0.07 -0.04 3.23 3.69 2kvvA13 TRP 10 HD1 0.09 0.22 -0.07 -0.04 7.22 7.42 2kvvA13 TRP 10 HE1 0.05 0.04 -0.06 -0.04 10.20 10.19 2kvvA13 TRP 10 HE3 0.30 -0.09 -0.44 -0.04 7.59 7.32 2kvvA13 TRP 10 HZ2 0.02 0.06 -0.11 -0.04 7.44 7.37 2kvvA13 TRP 10 HZ3 0.12 -0.00 -0.30 -0.04 7.13 6.91 2kvvA13 TRP 10 HH2 0.01 0.05 -0.31 -0.04 7.19 6.89 2kvvA13 MET 11 H 0.32 0.35 0.24 -0.55 8.47 8.84 2kvvA13 MET 11 HA -0.41 0.14 0.55 -0.75 4.52 4.05 2kvvA13 MET 11 HB2 -0.15 -0.10 0.09 -0.04 2.15 1.95 2kvvA13 MET 11 HB3 -0.02 0.12 -0.13 -0.04 2.03 1.95 2kvvA13 MET 11 HG2 0.05 -0.00 -0.23 -0.04 2.63 2.41 2kvvA13 MET 11 HG3 -0.02 0.02 -0.32 -0.04 2.56 2.19 2kvvA13 MET 11 HE3 -0.17 0.02 -0.22 -0.04 2.10 1.68 2kvvA13 VAL 12 H -0.72 0.14 0.14 -0.55 8.24 7.26 2kvvA13 VAL 12 HA -0.48 0.22 0.62 -0.75 4.13 3.74 2kvvA13 VAL 12 HB -0.20 -0.02 0.14 -0.04 2.12 2.00 2kvvA13 VAL 12 HG13 -0.79 0.05 0.02 -0.04 0.97 0.21 2kvvA13 VAL 12 HG23 -0.21 -0.07 0.02 -0.04 0.95 0.65 2kvvA13 GLU 13 H 0.11 0.27 0.19 -0.55 8.60 8.63 2kvvA13 GLU 13 HA 0.13 0.11 0.33 -0.75 4.29 4.11 2kvvA13 GLU 13 HB2 0.36 0.13 0.16 -0.04 2.09 2.70 2kvvA13 GLU 13 HB3 0.09 -0.04 0.13 -0.04 1.99 2.13 2kvvA13 GLU 13 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.07 2kvvA13 GLU 13 HG3 -0.07 0.02 0.01 -0.04 2.34 2.25 2kvvA13 LYS 14 H -0.01 0.09 -0.17 -0.55 8.42 7.78 2kvvA13 LYS 14 HA -0.01 0.10 0.36 -0.75 4.32 4.01 2kvvA13 LYS 14 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 2kvvA13 LYS 14 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 2kvvA13 LYS 14 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2kvvA13 LYS 14 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 2kvvA13 LYS 14 HD2 -0.02 0.01 -0.43 -0.04 1.69 1.20 2kvvA13 LYS 14 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 2kvvA13 LYS 14 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 2kvvA13 LYS 14 HE3 -0.04 -0.08 -0.09 -0.04 2.99 2.75 2kvvA13 ALA 15 H -0.07 0.06 -0.26 -0.55 8.40 7.59 2kvvA13 ALA 15 HA -0.03 0.12 0.51 -0.75 4.34 4.19 2kvvA13 ALA 15 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 2kvvA13 LEU 16 H 0.01 0.53 -0.22 -0.55 8.37 8.15 2kvvA13 LEU 16 HA 0.09 0.04 0.31 -0.75 4.35 4.03 2kvvA13 LEU 16 HB2 0.14 0.08 -0.12 -0.04 1.64 1.70 2kvvA13 LEU 16 HB3 0.06 0.06 0.10 -0.04 1.64 1.81 2kvvA13 LEU 16 HG 0.13 0.00 -0.11 -0.04 1.64 1.62 2kvvA13 LEU 16 HD13 0.13 -0.01 -0.27 -0.04 0.93 0.74 2kvvA13 LEU 16 HD23 0.24 -0.00 -0.07 -0.04 0.89 1.02 2kvvA13 MET 17 H 0.03 0.62 -0.10 -0.55 8.47 8.48 2kvvA13 MET 17 HA 0.05 -0.08 0.34 -0.75 4.52 4.08 2kvvA13 MET 17 HB2 0.01 0.34 -0.01 -0.04 2.15 2.45 2kvvA13 MET 17 HB3 -0.00 -0.07 -0.05 -0.04 2.03 1.87 2kvvA13 MET 17 HG2 0.00 0.15 0.13 -0.04 2.63 2.87 2kvvA13 MET 17 HG3 0.01 0.05 -0.12 -0.04 2.56 2.45 2kvvA13 MET 17 HE3 -0.02 -0.03 -0.19 -0.04 2.10 1.81 2kvvA13 VAL 18 H 0.02 0.21 -0.54 -0.55 8.24 7.38 2kvvA13 VAL 18 HA 0.03 0.09 0.54 -0.75 4.13 4.03 2kvvA13 VAL 18 HB 0.00 0.13 0.14 -0.04 2.12 2.35 2kvvA13 VAL 18 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2kvvA13 VAL 18 HG23 0.00 0.06 0.07 -0.04 0.95 1.04 2kvvA13 ARG 19 H 0.04 0.40 -0.09 -0.55 8.46 8.25 2kvvA13 ARG 19 HA 0.04 0.08 0.49 -0.75 4.34 4.18 2kvvA13 ARG 19 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 2kvvA13 ARG 19 HB3 -0.15 -0.04 0.05 -0.04 1.80 1.62 2kvvA13 ARG 19 HG2 -0.05 0.28 0.06 -0.04 1.67 1.93 2kvvA13 ARG 19 HG3 -0.20 -0.09 -0.05 -0.04 1.67 1.28 2kvvA13 ARG 19 HD2 -0.04 0.04 -0.10 -0.04 3.22 3.08 2kvvA13 ARG 19 HD3 -0.08 -0.05 -0.04 -0.04 3.22 3.02 2kvvA13 THR 20 H 0.12 0.25 -0.24 -0.55 8.28 7.86 2kvvA13 THR 20 HA 0.18 0.18 0.74 -0.75 4.39 4.73 2kvvA13 THR 20 HB 0.13 -0.01 -0.04 -0.04 4.32 4.37 2kvvA13 THR 20 HG23 0.20 -0.00 -0.12 -0.04 1.22 1.25 2kvvA13 GLY 21 H 0.09 0.36 -0.05 -0.55 8.43 8.28 2kvvA13 GLY 21 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 2kvvA13 GLY 21 HA3 0.08 0.13 0.68 -0.51 4.01 4.39 2kvvA13 LEU 22 H 0.07 -0.01 -0.05 -0.55 8.37 7.83 2kvvA13 LEU 22 HA 0.03 0.15 0.55 -0.75 4.35 4.33 2kvvA13 LEU 22 HB2 0.07 -0.04 -0.01 -0.04 1.64 1.62 2kvvA13 LEU 22 HB3 0.00 -0.05 0.01 -0.04 1.64 1.55 2kvvA13 LEU 22 HG 0.15 0.00 -0.05 -0.04 1.64 1.70 2kvvA13 LEU 22 HD13 0.13 0.02 -0.27 -0.04 0.93 0.76 2kvvA13 LEU 22 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.00 2kvvA13 GLY 23 H -0.05 0.10 0.16 -0.55 8.43 8.09 2kvvA13 GLY 23 HA2 -0.03 0.29 0.88 -0.51 4.01 4.63 2kvvA13 GLY 23 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 2kvvA13 ALA 24 H -0.05 0.25 0.15 -0.55 8.40 8.20 2kvvA13 ALA 24 HA -0.07 0.09 0.32 -0.75 4.34 3.91 2kvvA13 ALA 24 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 2kvvA13 ARG 25 H -0.09 0.10 -0.15 -0.55 8.46 7.77 2kvvA13 ARG 25 HA -0.12 0.14 0.46 -0.75 4.34 4.07 2kvvA13 ARG 25 HB2 -0.08 0.03 0.06 -0.04 1.90 1.87 2kvvA13 ARG 25 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.69 2kvvA13 ARG 25 HG2 -0.12 0.02 -0.18 -0.04 1.67 1.35 2kvvA13 ARG 25 HG3 -0.10 0.02 0.02 -0.04 1.67 1.57 2kvvA13 ARG 25 HD2 -0.07 0.00 -0.03 -0.04 3.22 3.08 2kvvA13 ARG 25 HD3 -0.07 0.04 -0.03 -0.04 3.22 3.12 2kvvA13 GLN 26 H -0.16 0.01 -0.23 -0.55 8.47 7.54 2kvvA13 GLN 26 HA -0.37 0.12 0.44 -0.75 4.36 3.80 2kvvA13 GLN 26 HB2 -0.16 -0.01 0.13 -0.04 2.15 2.07 2kvvA13 GLN 26 HB3 -0.18 -0.04 0.14 -0.04 2.02 1.90 2kvvA13 GLN 26 HG2 -0.57 0.01 -0.05 -0.04 2.40 1.75 2kvvA13 GLN 26 HG3 -0.25 0.04 0.06 -0.04 2.39 2.19 2kvvA13 GLN 26 HE21 0.32 0.00 -0.03 -0.04 6.97 7.22 2kvvA13 GLN 26 HE22 0.13 0.09 -0.03 -0.04 7.69 7.84 2kvvA13 ILE 27 H -0.25 0.55 -0.20 -0.55 8.25 7.80 2kvvA13 ILE 27 HA -0.45 0.06 0.43 -0.75 4.18 3.47 2kvvA13 ILE 27 HB -0.20 0.11 0.08 -0.04 1.89 1.84 2kvvA13 ILE 27 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 2kvvA13 ILE 27 HG13 -0.11 0.17 -0.09 -0.04 1.21 1.14 2kvvA13 ILE 27 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.42 2kvvA13 ILE 27 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.61 2kvvA13 GLU 28 H -0.25 0.43 -0.09 -0.55 8.60 8.14 2kvvA13 GLU 28 HA -0.25 0.03 0.35 -0.75 4.29 3.67 2kvvA13 GLU 28 HB2 -0.12 0.00 0.07 -0.04 2.09 2.01 2kvvA13 GLU 28 HB3 -0.13 0.03 0.13 -0.04 1.99 1.98 2kvvA13 GLU 28 HG2 -0.16 0.02 0.20 -0.04 2.34 2.36 2kvvA13 GLU 28 HG3 -0.14 0.05 -0.26 -0.04 2.34 1.95 2kvvA13 SER 29 H -0.35 0.33 -0.52 -0.55 8.46 7.37 2kvvA13 SER 29 HA -0.18 0.08 0.57 -0.75 4.49 4.21 2kvvA13 SER 29 HB2 -0.25 0.02 0.10 -0.04 3.95 3.79 2kvvA13 SER 29 HB3 -0.54 0.17 0.16 -0.04 3.93 3.69 2kvvA13 TYR 30 H -0.70 0.44 -0.04 -0.55 8.29 7.44 2kvvA13 TYR 30 HA -0.32 -0.00 0.49 -0.75 4.56 3.97 2kvvA13 TYR 30 HB2 -1.51 0.13 0.15 -0.04 3.06 1.79 2kvvA13 TYR 30 HB3 -1.24 -0.08 0.05 -0.04 2.98 1.66 2kvvA13 TYR 30 HD2 -0.37 -0.05 -0.02 -0.04 7.15 6.66 2kvvA13 TYR 30 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.73 2kvvA13 ARG 31 H -0.60 0.58 -0.21 -0.55 8.46 7.67 2kvvA13 ARG 31 HA -0.21 -0.01 0.40 -0.75 4.34 3.76 2kvvA13 ARG 31 HB2 -0.25 0.10 0.09 -0.04 1.90 1.81 2kvvA13 ARG 31 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.69 2kvvA13 ARG 31 HG2 -0.12 -0.03 -0.04 -0.04 1.67 1.44 2kvvA13 ARG 31 HG3 -0.82 0.14 -0.08 -0.04 1.67 0.86 2kvvA13 ARG 31 HD2 -0.07 -0.07 -0.10 -0.04 3.22 2.94 2kvvA13 ARG 31 HD3 -0.20 -0.07 -0.20 -0.04 3.22 2.72 2kvvA13 GLN 32 H -0.13 0.30 -0.86 -0.55 8.47 7.24 2kvvA13 GLN 32 HA 0.02 0.13 0.75 -0.75 4.36 4.50 2kvvA13 GLN 32 HB2 -0.05 0.19 0.15 -0.04 2.15 2.40 2kvvA13 GLN 32 HB3 -0.01 -0.08 0.19 -0.04 2.02 2.09 2kvvA13 GLN 32 HG2 -0.03 -0.05 -0.00 -0.04 2.40 2.28 2kvvA13 GLN 32 HG3 -0.08 0.24 -0.01 -0.04 2.39 2.50 2kvvA13 GLN 32 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 2kvvA13 GLN 32 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 2kvvA13 GLY 33 H 0.07 0.32 -0.40 -0.55 8.43 7.88 2kvvA13 GLY 33 HA2 0.10 0.11 0.56 -0.51 4.01 4.26 2kvvA13 GLY 33 HA3 0.08 -0.03 0.31 -0.51 4.01 3.86 2kvvA13 ALA 34 H 0.10 0.12 0.20 -0.55 8.40 8.27 2kvvA13 ALA 34 HA 0.16 0.05 0.31 -0.75 4.34 4.11 2kvvA13 ALA 34 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 2kvvA13 TRP 35 H 0.50 0.41 -0.28 -0.55 7.97 8.06 2kvvA13 TRP 35 HA 0.32 -0.04 0.42 -0.75 4.62 4.56 2kvvA13 TRP 35 HB2 0.16 0.06 0.06 -0.04 3.23 3.48 2kvvA13 TRP 35 HB3 0.53 -0.01 -0.13 -0.04 3.23 3.57 2kvvA13 TRP 35 HD1 0.13 -0.00 -0.12 -0.04 7.22 7.18 2kvvA13 TRP 35 HE1 -0.65 -0.06 -0.09 -0.04 10.20 9.36 2kvvA13 TRP 35 HE3 -0.25 -0.16 -0.53 -0.04 7.59 6.62 2kvvA13 TRP 35 HZ2 -0.20 -0.05 -0.07 -0.04 7.44 7.08 2kvvA13 TRP 35 HZ3 -0.89 0.03 -0.08 -0.04 7.13 6.15 2kvvA13 TRP 35 HH2 -0.29 0.01 -0.04 -0.04 7.19 6.83 2kvvA13 ILE 36 H 0.31 0.11 0.24 -0.55 8.25 8.36 2kvvA13 ILE 36 HA 0.12 0.22 0.82 -0.75 4.18 4.58 2kvvA13 ILE 36 HB -0.21 -0.15 0.12 -0.04 1.89 1.61 2kvvA13 ILE 36 HG12 0.08 0.06 -0.09 -0.04 1.49 1.50 2kvvA13 ILE 36 HG13 0.16 0.25 -0.08 -0.04 1.21 1.50 2kvvA13 ILE 36 HG23 -0.08 0.05 -0.02 -0.04 0.93 0.84 2kvvA13 ILE 36 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 2kvvA13 GLU 37 H -0.10 0.21 0.14 -0.55 8.60 8.31 2kvvA13 GLU 37 HA -1.41 0.06 0.45 -0.75 4.29 2.63 2kvvA13 GLU 37 HB2 -0.13 0.01 0.06 -0.04 2.09 2.00 2kvvA13 GLU 37 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 2kvvA13 GLU 37 HG2 -0.02 -0.01 0.16 -0.04 2.34 2.43 2kvvA13 GLU 37 HG3 -0.07 0.01 0.04 -0.04 2.34 2.28 2kvvA13 GLY 38 H -0.42 0.57 0.37 -0.55 8.43 8.41 2kvvA13 GLY 38 HA2 -0.04 0.00 0.45 -0.51 4.01 3.91 2kvvA13 GLY 38 HA3 -0.09 0.11 0.57 -0.51 4.01 4.09 2kvvA13 VAL 39 H -0.26 0.25 -0.85 -0.55 8.24 6.83 2kvvA13 VAL 39 HA -0.15 0.17 0.69 -0.75 4.13 4.09 2kvvA13 VAL 39 HB -0.34 -0.03 0.04 -0.04 2.12 1.75 2kvvA13 VAL 39 HG13 -0.37 -0.00 -0.04 -0.04 0.97 0.51 2kvvA13 VAL 39 HG23 -0.14 0.04 -0.06 -0.04 0.95 0.75 2kvvA13 HIS 40 H -0.29 0.64 0.24 -0.55 8.41 8.46 2kvvA13 HIS 40 HA -0.32 0.18 0.96 -0.75 4.63 4.70 2kvvA13 HIS 40 HB2 -0.25 -0.15 0.20 -0.04 3.26 3.02 2kvvA13 HIS 40 HB3 -1.05 -0.03 0.11 -0.04 3.20 2.18 2kvvA13 HIS 40 HD2 -0.35 -0.04 -0.03 -0.04 6.97 6.51 2kvvA13 HIS 40 HE1 -0.08 0.04 0.03 -0.04 7.75 7.69 2kvvA13 PHE 41 H -0.21 0.18 0.02 -0.55 8.34 7.78 2kvvA13 PHE 41 HA 0.30 0.08 0.52 -0.75 4.62 4.76 2kvvA13 PHE 41 HB2 -0.03 0.13 -0.02 -0.04 3.15 3.20 2kvvA13 PHE 41 HB3 0.25 0.09 -0.12 -0.04 3.06 3.24 2kvvA13 PHE 41 HD2 0.08 -0.01 -0.42 -0.04 7.28 6.89 2kvvA13 PHE 41 HE2 0.23 0.07 -0.39 -0.04 7.38 7.24 2kvvA13 PHE 41 HZ 0.17 0.07 -0.16 -0.04 7.32 7.36 2kvvA13 LYS 42 H 0.47 0.70 0.27 -0.55 8.42 9.30 2kvvA13 LYS 42 HA 0.12 0.04 0.53 -0.75 4.32 4.25 2kvvA13 LYS 42 HB2 -0.06 0.00 0.13 -0.04 1.87 1.90 2kvvA13 LYS 42 HB3 0.11 0.06 -0.16 -0.04 1.79 1.75 2kvvA13 LYS 42 HG2 -0.76 -0.04 -0.15 -0.04 1.46 0.47 2kvvA13 LYS 42 HG3 -0.32 0.03 -0.49 -0.04 1.46 0.63 2kvvA13 LYS 42 HD2 -0.29 0.03 -0.06 -0.04 1.69 1.32 2kvvA13 LYS 42 HD3 -0.54 0.03 -0.10 -0.04 1.68 1.03 2kvvA13 LYS 42 HE2 -0.59 0.00 -0.15 -0.04 2.99 2.21 2kvvA13 LYS 42 HE3 -0.53 0.02 -0.06 -0.04 2.99 2.37 2kvvA13 ARG 43 H 0.02 0.14 0.10 -0.55 8.46 8.18 2kvvA13 ARG 43 HA 0.05 0.14 0.48 -0.75 4.34 4.26 2kvvA13 ARG 43 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.93 2kvvA13 ARG 43 HB3 0.02 0.08 -0.08 -0.04 1.80 1.78 2kvvA13 ARG 43 HG2 0.10 -0.09 0.02 -0.04 1.67 1.67 2kvvA13 ARG 43 HG3 0.07 0.04 -0.00 -0.04 1.67 1.73 2kvvA13 ARG 43 HD2 0.18 -0.08 -0.28 -0.04 3.22 3.00 2kvvA13 ARG 43 HD3 0.18 -0.00 -0.08 -0.04 3.22 3.27 2kvvA13 VAL 44 H -0.04 0.57 0.09 -0.55 8.24 8.31 2kvvA13 VAL 44 HA -0.27 0.10 0.78 -0.75 4.13 3.99 2kvvA13 VAL 44 HB -0.28 0.11 0.14 -0.04 2.12 2.05 2kvvA13 VAL 44 HG13 -0.51 -0.01 -0.13 -0.04 0.97 0.28 2kvvA13 VAL 44 HG23 -0.91 -0.01 -0.04 -0.04 0.95 -0.05 2kvvA13 SER 45 H -0.17 0.14 0.10 -0.55 8.46 7.98 2kvvA13 SER 45 HA -0.06 0.14 0.37 -0.75 4.49 4.19 2kvvA13 SER 45 HB2 -0.10 -0.04 0.11 -0.04 3.95 3.88 2kvvA13 SER 45 HB3 -0.06 0.06 -0.10 -0.04 3.93 3.79 2kvvA13 PRO 46 HA -0.01 0.02 0.54 -0.51 4.44 4.48 2kvvA13 PRO 46 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.17 2kvvA13 PRO 46 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2kvvA13 PRO 46 HG2 -0.00 0.16 0.11 -0.04 2.03 2.26 2kvvA13 PRO 46 HG3 0.01 -0.01 0.02 -0.04 2.03 2.02 2kvvA13 PRO 46 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 2kvvA13 PRO 46 HD3 -0.01 0.19 0.32 -0.04 3.65 4.12 2kvvA13 SER 47 H -0.02 0.18 0.15 -0.55 8.46 8.22 2kvvA13 SER 47 HA -0.03 0.08 0.15 -0.75 4.49 3.94 2kvvA13 SER 47 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 2kvvA13 SER 47 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.88 2kvvA13 GLY 48 H -0.00 -0.05 -0.36 -0.55 8.43 7.48 2kvvA13 GLY 48 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 2kvvA13 GLY 48 HA3 0.00 -0.06 0.29 -0.51 4.01 3.74 2kvvA13 GLU 49 H 0.01 0.03 -0.02 -0.55 8.60 8.06 2kvvA13 GLU 49 HA 0.00 0.14 0.59 -0.75 4.29 4.27 2kvvA13 GLU 49 HB2 0.01 -0.04 0.19 -0.04 2.09 2.21 2kvvA13 GLU 49 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2kvvA13 GLU 49 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 2kvvA13 GLU 49 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 2kvvA13 LYS 50 H -0.00 0.35 0.08 -0.55 8.42 8.29 2kvvA13 LYS 50 HA -0.01 0.12 0.42 -0.75 4.32 4.09 2kvvA13 LYS 50 HB2 -0.01 -0.04 0.20 -0.04 1.87 1.98 2kvvA13 LYS 50 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 2kvvA13 LYS 50 HG2 -0.01 0.22 -0.08 -0.04 1.46 1.54 2kvvA13 LYS 50 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.37 2kvvA13 LYS 50 HD2 -0.02 0.11 -0.25 -0.04 1.69 1.49 2kvvA13 LYS 50 HD3 -0.02 -0.02 -0.19 -0.04 1.68 1.40 2kvvA13 LYS 50 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2kvvA13 LYS 50 HE3 -0.03 -0.08 -0.14 -0.04 2.99 2.70 2kvvA13 THR 51 H 0.00 0.41 0.30 -0.55 8.28 8.45 2kvvA13 THR 51 HA 0.00 0.24 0.83 -0.75 4.39 4.71 2kvvA13 THR 51 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 2kvvA13 THR 51 HG23 0.01 0.04 -0.22 -0.04 1.22 1.00 2kvvA13 LEU 52 H 0.01 0.19 0.13 -0.55 8.37 8.16 2kvvA13 LEU 52 HA 0.01 0.20 0.70 -0.75 4.35 4.51 2kvvA13 LEU 52 HB2 0.01 -0.00 0.09 -0.04 1.64 1.71 2kvvA13 LEU 52 HB3 0.02 0.04 0.17 -0.04 1.64 1.82 2kvvA13 LEU 52 HG 0.01 0.03 0.03 -0.04 1.64 1.67 2kvvA13 LEU 52 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2kvvA13 LEU 52 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2kvvA13 ARG 53 H 0.01 0.01 -0.38 -0.55 8.46 7.56 2kvvA13 ARG 53 HA 0.03 0.18 0.52 -0.75 4.34 4.31 2kvvA13 ARG 53 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 2kvvA13 ARG 53 HB3 0.03 0.02 0.14 -0.04 1.80 1.94 2kvvA13 ARG 53 HG2 0.02 -0.12 0.01 -0.04 1.67 1.53 2kvvA13 ARG 53 HG3 0.02 0.03 0.02 -0.04 1.67 1.69 2kvvA13 ARG 53 HD2 0.02 0.02 -0.01 -0.04 3.22 3.22 2kvvA13 ARG 53 HD3 0.02 0.04 -0.17 -0.04 3.22 3.07 2kvvA13 GLY 54 H 0.02 0.08 -0.90 -0.55 8.43 7.09 2kvvA13 GLY 54 HA2 0.02 -0.03 0.33 -0.51 4.01 3.81 2kvvA13 GLY 54 HA3 0.01 0.04 0.16 -0.51 4.01 3.71 2kvvA13 THR 55 H 0.06 0.10 0.20 -0.55 8.28 8.09 2kvvA13 THR 55 HA 0.12 0.03 0.42 -0.75 4.39 4.20 2kvvA13 THR 55 HB 0.30 -0.02 0.12 -0.04 4.32 4.68 2kvvA13 THR 55 HG23 0.32 -0.01 -0.12 -0.04 1.22 1.36 2kvvA13 THR 56 H 0.09 0.12 0.22 -0.55 8.28 8.17 2kvvA13 THR 56 HA 0.11 0.21 0.68 -0.75 4.39 4.64 2kvvA13 THR 56 HB -0.09 -0.09 0.19 -0.04 4.32 4.30 2kvvA13 THR 56 HG23 -0.22 -0.01 -0.20 -0.04 1.22 0.76 2kvvA13 TRP 57 H 0.33 0.40 0.34 -0.55 7.97 8.50 2kvvA13 TRP 57 HA -0.03 0.08 0.77 -0.75 4.62 4.68 2kvvA13 TRP 57 HB2 0.08 0.04 0.03 -0.04 3.23 3.34 2kvvA13 TRP 57 HB3 0.41 -0.01 -0.05 -0.04 3.23 3.53 2kvvA13 TRP 57 HD1 -0.02 0.01 -0.54 -0.04 7.22 6.63 2kvvA13 TRP 57 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 2kvvA13 TRP 57 HE3 0.29 -0.06 -0.40 -0.04 7.59 7.38 2kvvA13 TRP 57 HZ2 0.02 -0.00 -0.04 -0.04 7.44 7.38 2kvvA13 TRP 57 HZ3 0.12 0.18 -0.07 -0.04 7.13 7.32 2kvvA13 TRP 57 HH2 0.04 0.02 -0.01 -0.04 7.19 7.19 2kvvA13 TYR 58 H 0.42 0.39 0.27 -0.55 8.29 8.82 2kvvA13 TYR 58 HA 0.32 0.19 0.90 -0.75 4.56 5.22 2kvvA13 TYR 58 HB2 0.15 -0.06 0.02 -0.04 3.06 3.14 2kvvA13 TYR 58 HB3 0.02 0.12 0.02 -0.04 2.98 3.11 2kvvA13 TYR 58 HD2 0.14 0.08 -0.05 -0.04 7.15 7.28 2kvvA13 TYR 58 HE2 0.17 -0.10 -0.01 -0.04 6.85 6.87 2kvvA13 ASN 59 H -0.03 0.56 -0.12 -0.55 8.53 8.39 2kvvA13 ASN 59 HA -0.86 0.13 0.52 -0.75 4.76 3.80 2kvvA13 ASN 59 HB2 -0.21 0.01 0.19 -0.04 2.88 2.84 2kvvA13 ASN 59 HB3 -0.32 -0.12 0.08 -0.04 2.79 2.38 2kvvA13 ASN 59 HD21 -0.53 -0.02 -0.03 -0.04 7.03 6.41 2kvvA13 ASN 59 HD22 -0.14 0.06 -0.12 -0.04 7.74 7.49 2kvvA13 TYR 60 H -0.11 0.57 0.30 -0.55 8.29 8.49 2kvvA13 TYR 60 HA -0.05 -0.00 0.38 -0.75 4.56 4.13 2kvvA13 TYR 60 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.07 2kvvA13 TYR 60 HB3 -0.08 0.09 0.18 -0.04 2.98 3.13 2kvvA13 TYR 60 HD2 0.00 -0.03 -0.09 -0.04 7.15 6.99 2kvvA13 TYR 60 HE2 0.03 0.05 -0.14 -0.04 6.85 6.75 2kvvA13 PRO 61 HA -0.13 0.06 0.39 -0.51 4.44 4.25 2kvvA13 PRO 61 HB2 -0.08 0.12 -0.02 -0.04 2.28 2.26 2kvvA13 PRO 61 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 2kvvA13 PRO 61 HG2 -0.21 0.06 0.01 -0.04 2.03 1.85 2kvvA13 PRO 61 HG3 -0.12 0.07 0.03 -0.04 2.03 1.98 2kvvA13 PRO 61 HD2 -0.21 0.09 0.06 -0.04 3.68 3.58 2kvvA13 PRO 61 HD3 0.04 0.02 0.10 -0.04 3.65 3.78 2kvvA13 GLU 62 H -0.15 0.19 -0.25 -0.55 8.60 7.84 2kvvA13 GLU 62 HA -0.04 0.07 0.50 -0.75 4.29 4.07 2kvvA13 GLU 62 HB2 -0.06 0.08 0.19 -0.04 2.09 2.25 2kvvA13 GLU 62 HB3 0.16 -0.01 0.01 -0.04 1.99 2.11 2kvvA13 GLU 62 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.18 2kvvA13 GLU 62 HG3 -0.15 0.17 0.08 -0.04 2.34 2.40 2kvvA13 ILE 63 H -0.19 0.52 -0.06 -0.55 8.25 7.97 2kvvA13 ILE 63 HA -0.21 0.05 0.55 -0.75 4.18 3.82 2kvvA13 ILE 63 HB -0.15 0.05 0.12 -0.04 1.89 1.86 2kvvA13 ILE 63 HG12 -0.83 -0.04 0.00 -0.04 1.49 0.58 2kvvA13 ILE 63 HG13 -0.34 0.28 0.06 -0.04 1.21 1.17 2kvvA13 ILE 63 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.88 2kvvA13 ILE 63 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2kvvA13 ASN 64 H -0.37 0.76 -0.01 -0.55 8.53 8.37 2kvvA13 ASN 64 HA -0.15 0.05 0.49 -0.75 4.76 4.39 2kvvA13 ASN 64 HB2 -0.96 0.00 0.07 -0.04 2.88 1.96 2kvvA13 ASN 64 HB3 -0.38 0.07 0.12 -0.04 2.79 2.56 2kvvA13 ASN 64 HD21 -0.11 0.03 0.01 -0.04 7.03 6.92 2kvvA13 ASN 64 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2kvvA13 LYS 65 H -0.11 0.48 -0.19 -0.55 8.42 8.04 2kvvA13 LYS 65 HA -0.03 0.01 0.46 -0.75 4.32 4.00 2kvvA13 LYS 65 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 2kvvA13 LYS 65 HB3 -0.00 0.09 0.27 -0.04 1.79 2.11 2kvvA13 LYS 65 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2kvvA13 LYS 65 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 2kvvA13 LYS 65 HD2 0.08 0.08 -0.02 -0.04 1.69 1.79 2kvvA13 LYS 65 HD3 0.06 -0.02 -0.43 -0.04 1.68 1.24 2kvvA13 LYS 65 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 2kvvA13 LYS 65 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2kvvA13 PHE 66 H 0.11 0.56 -0.20 -0.55 8.34 8.25 2kvvA13 PHE 66 HA -0.03 0.02 0.45 -0.75 4.62 4.30 2kvvA13 PHE 66 HB2 -0.06 0.04 0.16 -0.04 3.15 3.24 2kvvA13 PHE 66 HB3 -0.09 0.14 0.23 -0.04 3.06 3.30 2kvvA13 PHE 66 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.17 2kvvA13 PHE 66 HE2 -0.21 -0.01 -0.03 -0.04 7.38 7.09 2kvvA13 PHE 66 HZ -0.18 -0.01 -0.02 -0.04 7.32 7.07 2kvvA13 ILE 67 H 0.11 0.60 -0.07 -0.55 8.25 8.34 2kvvA13 ILE 67 HA -0.11 -0.01 0.42 -0.75 4.18 3.73 2kvvA13 ILE 67 HB 0.02 0.09 0.14 -0.04 1.89 2.09 2kvvA13 ILE 67 HG12 0.17 -0.07 0.01 -0.04 1.49 1.56 2kvvA13 ILE 67 HG13 0.19 0.26 0.12 -0.04 1.21 1.74 2kvvA13 ILE 67 HG23 0.03 -0.00 -0.02 -0.04 0.93 0.90 2kvvA13 ILE 67 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.88 2kvvA13 ARG 68 H -0.04 0.49 -0.39 -0.55 8.46 7.96 2kvvA13 ARG 68 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 2kvvA13 ARG 68 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 2kvvA13 ARG 68 HB3 -0.04 0.18 0.21 -0.04 1.80 2.12 2kvvA13 ARG 68 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 2kvvA13 ARG 68 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.56 2kvvA13 ARG 68 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.10 2kvvA13 ARG 68 HD3 -0.03 0.03 -0.54 -0.04 3.22 2.64 2kvvA13 ASP 69 H -0.10 0.44 -0.10 -0.55 8.40 8.09 2kvvA13 ASP 69 HA -0.06 0.05 0.51 -0.75 4.63 4.38 2kvvA13 ASP 69 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 2kvvA13 ASP 69 HB3 -0.14 0.08 0.09 -0.04 2.70 2.68 2kvvA13 SER 70 H -0.23 0.33 -0.24 -0.55 8.46 7.77 2kvvA13 SER 70 HA -0.16 0.03 0.50 -0.75 4.49 4.11 2kvvA13 SER 70 HB2 -0.51 -0.01 0.07 -0.04 3.95 3.45 2kvvA13 SER 70 HB3 -0.23 0.02 0.14 -0.04 3.93 3.82 2kvvA13 LEU 71 H -0.07 0.58 -0.13 -0.55 8.37 8.21 2kvvA13 LEU 71 HA -0.02 0.01 0.41 -0.75 4.35 3.99 2kvvA13 LEU 71 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 2kvvA13 LEU 71 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2kvvA13 LEU 71 HG 0.04 -0.02 -0.03 -0.04 1.64 1.58 2kvvA13 LEU 71 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 2kvvA13 LEU 71 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2kvvA13 GLU 72 H -0.01 0.42 -0.07 -0.55 8.60 8.39 2kvvA13 GLU 72 HA 0.02 0.03 0.35 -0.75 4.29 3.93 2kvvA13 GLU 72 HB2 0.03 0.17 0.05 -0.04 2.09 2.30 2kvvA13 GLU 72 HB3 0.04 -0.10 0.01 -0.04 1.99 1.90 2kvvA13 GLU 72 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 2kvvA13 GLU 72 HG3 -0.03 0.21 -0.43 -0.04 2.34 2.06 2kvvA13 HIS 73 H 0.12 0.65 0.32 -0.55 8.41 8.96 2kvvA13 HIS 73 HA 0.07 -0.05 0.35 -0.75 4.63 4.24 2kvvA13 HIS 73 HB2 -0.01 0.02 0.17 -0.04 3.26 3.41 2kvvA13 HIS 73 HB3 -0.02 0.01 0.15 -0.04 3.20 3.29 2kvvA13 HIS 73 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 2kvvA13 HIS 73 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 2kvvA13 HIS 74 H 0.16 0.10 0.26 -0.55 8.41 8.39 2kvvA13 HIS 74 HA -0.10 0.02 0.24 -0.75 4.63 4.04 2kvvA13 HIS 74 HB2 -0.21 -0.01 0.01 -0.04 3.26 3.02 2kvvA13 HIS 74 HB3 -0.10 0.04 0.16 -0.04 3.20 3.25 2kvvA13 HIS 74 HD2 -0.14 -0.00 0.11 -0.04 6.97 6.89 2kvvA13 HIS 74 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2kvvA13 HIS 75 H 0.01 0.14 0.20 -0.55 8.41 8.21 2kvvA13 HIS 75 HA -0.24 0.06 0.82 -0.75 4.63 4.52 2kvvA13 HIS 75 HB2 -0.05 0.07 0.07 -0.04 3.26 3.31 2kvvA13 HIS 75 HB3 -0.03 -0.04 0.14 -0.04 3.20 3.23 2kvvA13 HIS 75 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 2kvvA13 HIS 75 HE1 0.14 -0.12 -0.06 -0.04 7.75 7.66 2kvvA13 HIS 76 H -0.30 0.10 0.13 -0.55 8.41 7.79 2kvvA13 HIS 76 HA -0.09 0.10 0.53 -0.75 4.63 4.41 2kvvA13 HIS 76 HB2 -0.12 0.05 0.07 -0.04 3.26 3.23 2kvvA13 HIS 76 HB3 -0.04 -0.10 0.16 -0.04 3.20 3.18 2kvvA13 HIS 76 HD2 -0.08 0.01 0.04 -0.04 6.97 6.90 2kvvA13 HIS 76 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 2kvvA13 HIS 77 H 0.16 0.05 0.13 -0.55 8.41 8.20 2kvvA13 HIS 77 HA -0.06 0.06 0.39 -0.75 4.63 4.27 2kvvA13 HIS 77 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 2kvvA13 HIS 77 HB3 -0.02 -0.00 0.08 -0.04 3.20 3.21 2kvvA13 HIS 77 HD2 -0.10 0.04 0.04 -0.04 6.97 6.90 2kvvA13 HIS 77 HE1 -0.05 0.04 -0.03 -0.04 7.75 7.66 2kvvA13 HIS 78 H -0.97 0.08 0.07 -0.55 8.41 7.04 2kvvA13 HIS 78 HA -0.14 0.23 0.64 -0.75 4.63 4.61 2kvvA13 HIS 78 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.21 2kvvA13 HIS 78 HB3 -0.01 0.10 -0.10 -0.04 3.20 3.15 2kvvA13 HIS 78 HD2 0.14 0.12 -0.04 -0.04 6.97 7.15 2kvvA13 HIS 78 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71