============================================================================= 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 11.268 -15.678 7.604 -99.200 -91.000 TRP 10 1.040 10.984 -22.892 11.901 -99.200 -91.000 TRP6 10 1.020 11.907 -24.528 10.473 -99.200 -91.000 TYR 30 0.840 1.413 -39.877 10.175 -99.200 -91.000 TRP 35 1.040 8.256 -36.106 10.186 -99.200 -91.000 TRP6 35 1.020 5.952 -35.955 9.671 -99.200 -91.000 HIS 40 0.900 6.696 -33.472 4.515 -99.200 -91.000 PHE 41 1.000 13.205 -34.596 8.969 -99.200 -91.000 TRP 57 1.040 13.968 -27.092 16.713 -99.200 -91.000 TRP6 57 1.020 12.528 -25.750 18.016 -99.200 -91.000 TYR 58 0.840 9.773 -33.251 13.928 -99.200 -91.000 TYR 60 0.840 0.608 -26.446 13.342 -99.200 -91.000 PHE 66 1.000 1.319 -36.862 5.653 -99.200 -91.000 HIS 73 0.900 -14.355 -33.328 5.316 -99.200 -91.000 HIS 74 0.900 -15.455 -27.294 4.769 -99.200 -91.000 HIS 75 0.900 -6.500 -24.860 1.323 -99.200 -91.000 HIS 76 0.900 -11.236 -22.690 6.397 -99.200 -91.000 HIS 77 0.900 -4.699 -18.662 2.226 -99.200 -91.000 HIS 78 0.900 -9.268 -14.118 4.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA11 MET 1 HA 0.01 -0.03 0.18 -0.75 4.52 3.93 2kvvA11 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 2kvvA11 MET 1 HB3 0.01 -0.05 0.01 -0.04 2.03 1.96 2kvvA11 MET 1 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.55 2kvvA11 MET 1 HG3 0.01 -0.00 -0.15 -0.04 2.56 2.37 2kvvA11 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2kvvA11 ALA 2 H 0.01 0.17 0.10 -0.55 8.40 8.13 2kvvA11 ALA 2 HA 0.01 0.15 0.77 -0.75 4.34 4.51 2kvvA11 ALA 2 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2kvvA11 GLN 3 H 0.02 0.19 0.11 -0.55 8.47 8.24 2kvvA11 GLN 3 HA 0.02 0.12 0.69 -0.75 4.36 4.43 2kvvA11 GLN 3 HB2 0.03 0.01 -0.05 -0.04 2.15 2.10 2kvvA11 GLN 3 HB3 0.02 0.11 -0.16 -0.04 2.02 1.95 2kvvA11 GLN 3 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 2kvvA11 GLN 3 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 2kvvA11 GLN 3 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2kvvA11 GLN 3 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2kvvA11 ILE 4 H 0.03 0.18 0.07 -0.55 8.25 7.98 2kvvA11 ILE 4 HA 0.04 0.12 0.80 -0.75 4.18 4.38 2kvvA11 ILE 4 HB 0.04 0.01 0.13 -0.04 1.89 2.03 2kvvA11 ILE 4 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.36 2kvvA11 ILE 4 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 2kvvA11 ILE 4 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 2kvvA11 ILE 4 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2kvvA11 ILE 5 H 0.06 0.20 0.11 -0.55 8.25 8.08 2kvvA11 ILE 5 HA 0.08 0.14 0.82 -0.75 4.18 4.47 2kvvA11 ILE 5 HB 0.06 -0.00 0.17 -0.04 1.89 2.08 2kvvA11 ILE 5 HG12 0.04 0.01 -0.04 -0.04 1.49 1.46 2kvvA11 ILE 5 HG13 0.05 0.04 -0.13 -0.04 1.21 1.12 2kvvA11 ILE 5 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2kvvA11 ILE 5 HD13 0.04 -0.04 -0.23 -0.04 0.88 0.60 2kvvA11 PHE 6 H 0.14 0.27 -0.02 -0.55 8.34 8.17 2kvvA11 PHE 6 HA 0.02 0.04 0.46 -0.75 4.62 4.39 2kvvA11 PHE 6 HB2 0.02 0.13 -0.19 -0.04 3.15 3.07 2kvvA11 PHE 6 HB3 0.03 -0.01 0.01 -0.04 3.06 3.05 2kvvA11 PHE 6 HD2 0.04 0.04 0.01 -0.04 7.28 7.32 2kvvA11 PHE 6 HE2 0.06 0.00 -0.02 -0.04 7.38 7.38 2kvvA11 PHE 6 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.33 2kvvA11 ASN 7 H -0.26 0.17 -0.05 -0.55 8.53 7.85 2kvvA11 ASN 7 HA -0.17 0.10 0.60 -0.75 4.76 4.53 2kvvA11 ASN 7 HB2 -0.00 0.15 -0.22 -0.04 2.88 2.77 2kvvA11 ASN 7 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.72 2kvvA11 ASN 7 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 2kvvA11 ASN 7 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 2kvvA11 GLU 8 H -0.29 0.22 0.10 -0.55 8.60 8.10 2kvvA11 GLU 8 HA -0.22 0.16 0.77 -0.75 4.29 4.25 2kvvA11 GLU 8 HB2 -0.63 0.00 -0.01 -0.04 2.09 1.41 2kvvA11 GLU 8 HB3 -0.32 0.07 0.01 -0.04 1.99 1.70 2kvvA11 GLU 8 HG2 -0.35 -0.02 0.02 -0.04 2.34 1.95 2kvvA11 GLU 8 HG3 -0.33 0.06 -0.05 -0.04 2.34 1.98 2kvvA11 GLU 9 H -0.16 0.14 0.11 -0.55 8.60 8.14 2kvvA11 GLU 9 HA -0.01 0.14 0.63 -0.75 4.29 4.29 2kvvA11 GLU 9 HB2 0.16 -0.12 0.23 -0.04 2.09 2.32 2kvvA11 GLU 9 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 2kvvA11 GLU 9 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 2kvvA11 GLU 9 HG3 0.11 0.05 0.00 -0.04 2.34 2.47 2kvvA11 TRP 10 H 0.22 0.23 0.25 -0.55 7.97 8.13 2kvvA11 TRP 10 HA 0.23 0.29 0.84 -0.75 4.62 5.22 2kvvA11 TRP 10 HB2 0.04 -0.01 0.12 -0.04 3.23 3.34 2kvvA11 TRP 10 HB3 0.29 -0.04 -0.01 -0.04 3.23 3.43 2kvvA11 TRP 10 HD1 -0.06 0.04 0.09 -0.04 7.22 7.24 2kvvA11 TRP 10 HE1 -0.10 -0.01 -0.02 -0.04 10.20 10.02 2kvvA11 TRP 10 HE3 0.20 -0.04 -0.30 -0.04 7.59 7.40 2kvvA11 TRP 10 HZ2 -0.05 0.01 -0.07 -0.04 7.44 7.29 2kvvA11 TRP 10 HZ3 0.06 0.01 -0.18 -0.04 7.13 6.97 2kvvA11 TRP 10 HH2 -0.02 0.04 -0.12 -0.04 7.19 7.04 2kvvA11 MET 11 H 0.55 0.48 0.34 -0.55 8.47 9.30 2kvvA11 MET 11 HA 0.34 0.08 0.54 -0.75 4.52 4.72 2kvvA11 MET 11 HB2 0.10 -0.09 0.01 -0.04 2.15 2.13 2kvvA11 MET 11 HB3 0.17 0.16 -0.12 -0.04 2.03 2.20 2kvvA11 MET 11 HG2 0.24 0.06 -0.14 -0.04 2.63 2.75 2kvvA11 MET 11 HG3 0.23 -0.03 -0.15 -0.04 2.56 2.57 2kvvA11 MET 11 HE3 -0.23 0.02 -0.13 -0.04 2.10 1.71 2kvvA11 VAL 12 H -0.28 0.13 0.16 -0.55 8.24 7.70 2kvvA11 VAL 12 HA -0.33 0.30 0.75 -0.75 4.13 4.10 2kvvA11 VAL 12 HB -0.28 -0.08 0.22 -0.04 2.12 1.94 2kvvA11 VAL 12 HG13 -1.21 0.07 0.03 -0.04 0.97 -0.18 2kvvA11 VAL 12 HG23 -0.19 -0.08 0.01 -0.04 0.95 0.65 2kvvA11 GLU 13 H 0.07 0.25 0.19 -0.55 8.60 8.56 2kvvA11 GLU 13 HA 0.16 0.13 0.29 -0.75 4.29 4.11 2kvvA11 GLU 13 HB2 0.28 0.09 0.12 -0.04 2.09 2.54 2kvvA11 GLU 13 HB3 0.06 -0.04 0.15 -0.04 1.99 2.12 2kvvA11 GLU 13 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.08 2kvvA11 GLU 13 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 2kvvA11 LYS 14 H -0.01 0.12 -0.03 -0.55 8.42 7.94 2kvvA11 LYS 14 HA -0.00 0.09 0.37 -0.75 4.32 4.03 2kvvA11 LYS 14 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 2kvvA11 LYS 14 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 2kvvA11 LYS 14 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 2kvvA11 LYS 14 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 2kvvA11 LYS 14 HD2 -0.00 0.00 -0.38 -0.04 1.69 1.27 2kvvA11 LYS 14 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.63 2kvvA11 LYS 14 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 2kvvA11 LYS 14 HE3 -0.02 -0.06 -0.09 -0.04 2.99 2.78 2kvvA11 ALA 15 H -0.02 -0.01 -0.38 -0.55 8.40 7.45 2kvvA11 ALA 15 HA 0.01 0.13 0.48 -0.75 4.34 4.20 2kvvA11 ALA 15 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2kvvA11 LEU 16 H 0.07 0.51 -0.22 -0.55 8.37 8.18 2kvvA11 LEU 16 HA 0.13 0.04 0.22 -0.75 4.35 3.99 2kvvA11 LEU 16 HB2 0.19 0.14 -0.07 -0.04 1.64 1.85 2kvvA11 LEU 16 HB3 0.08 0.05 0.08 -0.04 1.64 1.81 2kvvA11 LEU 16 HG 0.11 -0.01 -0.12 -0.04 1.64 1.58 2kvvA11 LEU 16 HD13 0.14 -0.02 -0.26 -0.04 0.93 0.76 2kvvA11 LEU 16 HD23 0.25 -0.00 -0.08 -0.04 0.89 1.01 2kvvA11 MET 17 H 0.04 0.51 -0.16 -0.55 8.47 8.31 2kvvA11 MET 17 HA 0.06 -0.07 0.32 -0.75 4.52 4.07 2kvvA11 MET 17 HB2 0.01 0.28 -0.13 -0.04 2.15 2.27 2kvvA11 MET 17 HB3 0.01 -0.08 -0.15 -0.04 2.03 1.77 2kvvA11 MET 17 HG2 0.01 0.18 0.08 -0.04 2.63 2.86 2kvvA11 MET 17 HG3 0.01 0.07 -0.13 -0.04 2.56 2.47 2kvvA11 MET 17 HE3 -0.01 -0.03 -0.17 -0.04 2.10 1.84 2kvvA11 VAL 18 H 0.03 0.24 -0.45 -0.55 8.24 7.51 2kvvA11 VAL 18 HA 0.02 0.09 0.48 -0.75 4.13 3.96 2kvvA11 VAL 18 HB 0.01 0.09 0.12 -0.04 2.12 2.30 2kvvA11 VAL 18 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2kvvA11 VAL 18 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 2kvvA11 ARG 19 H 0.04 0.35 -0.18 -0.55 8.46 8.11 2kvvA11 ARG 19 HA -0.01 0.14 0.69 -0.75 4.34 4.40 2kvvA11 ARG 19 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 2kvvA11 ARG 19 HB3 -0.36 -0.04 0.06 -0.04 1.80 1.42 2kvvA11 ARG 19 HG2 -0.03 0.17 -0.03 -0.04 1.67 1.74 2kvvA11 ARG 19 HG3 -0.12 -0.09 -0.07 -0.04 1.67 1.34 2kvvA11 ARG 19 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.03 2kvvA11 ARG 19 HD3 -0.14 -0.01 -0.00 -0.04 3.22 3.03 2kvvA11 THR 20 H 0.11 0.26 -0.13 -0.55 8.28 7.98 2kvvA11 THR 20 HA 0.21 0.20 0.88 -0.75 4.39 4.92 2kvvA11 THR 20 HB 0.11 -0.01 0.00 -0.04 4.32 4.38 2kvvA11 THR 20 HG23 0.23 -0.00 -0.10 -0.04 1.22 1.31 2kvvA11 GLY 21 H 0.07 0.33 0.01 -0.55 8.43 8.29 2kvvA11 GLY 21 HA2 0.04 0.05 0.35 -0.51 4.01 3.93 2kvvA11 GLY 21 HA3 0.04 0.15 0.78 -0.51 4.01 4.47 2kvvA11 LEU 22 H 0.07 -0.03 -0.10 -0.55 8.37 7.77 2kvvA11 LEU 22 HA 0.04 0.14 0.51 -0.75 4.35 4.29 2kvvA11 LEU 22 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.65 2kvvA11 LEU 22 HB3 0.05 -0.09 0.08 -0.04 1.64 1.64 2kvvA11 LEU 22 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 2kvvA11 LEU 22 HD13 0.09 0.01 -0.22 -0.04 0.93 0.77 2kvvA11 LEU 22 HD23 0.24 -0.00 -0.11 -0.04 0.89 0.98 2kvvA11 GLY 23 H -0.00 0.09 0.16 -0.55 8.43 8.12 2kvvA11 GLY 23 HA2 -0.01 0.32 0.89 -0.51 4.01 4.70 2kvvA11 GLY 23 HA3 -0.03 0.03 0.34 -0.51 4.01 3.85 2kvvA11 ALA 24 H -0.03 0.25 0.15 -0.55 8.40 8.22 2kvvA11 ALA 24 HA -0.05 0.09 0.32 -0.75 4.34 3.94 2kvvA11 ALA 24 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2kvvA11 ARG 25 H -0.07 0.11 -0.09 -0.55 8.46 7.86 2kvvA11 ARG 25 HA -0.11 0.12 0.39 -0.75 4.34 3.99 2kvvA11 ARG 25 HB2 -0.07 0.02 0.08 -0.04 1.90 1.89 2kvvA11 ARG 25 HB3 -0.09 -0.00 0.02 -0.04 1.80 1.68 2kvvA11 ARG 25 HG2 -0.12 0.01 -0.07 -0.04 1.67 1.44 2kvvA11 ARG 25 HG3 -0.08 0.03 0.01 -0.04 1.67 1.59 2kvvA11 ARG 25 HD2 -0.07 0.05 -0.04 -0.04 3.22 3.12 2kvvA11 ARG 25 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 2kvvA11 GLN 26 H -0.12 0.01 -0.30 -0.55 8.47 7.52 2kvvA11 GLN 26 HA -0.33 0.13 0.41 -0.75 4.36 3.81 2kvvA11 GLN 26 HB2 -0.10 0.01 0.10 -0.04 2.15 2.11 2kvvA11 GLN 26 HB3 -0.07 -0.05 0.14 -0.04 2.02 2.00 2kvvA11 GLN 26 HG2 -0.00 0.03 -0.13 -0.04 2.40 2.25 2kvvA11 GLN 26 HG3 -0.30 0.04 0.04 -0.04 2.39 2.13 2kvvA11 GLN 26 HE21 0.16 0.02 -0.02 -0.04 6.97 7.09 2kvvA11 GLN 26 HE22 0.10 0.07 -0.02 -0.04 7.69 7.79 2kvvA11 ILE 27 H -0.14 0.50 -0.17 -0.55 8.25 7.89 2kvvA11 ILE 27 HA -0.21 0.07 0.41 -0.75 4.18 3.70 2kvvA11 ILE 27 HB -0.14 0.07 0.12 -0.04 1.89 1.90 2kvvA11 ILE 27 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 2kvvA11 ILE 27 HG13 -0.04 0.24 -0.04 -0.04 1.21 1.34 2kvvA11 ILE 27 HG23 -0.24 -0.01 -0.16 -0.04 0.93 0.47 2kvvA11 ILE 27 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 2kvvA11 GLU 28 H -0.22 0.54 -0.03 -0.55 8.60 8.35 2kvvA11 GLU 28 HA -0.29 0.01 0.38 -0.75 4.29 3.64 2kvvA11 GLU 28 HB2 -0.14 0.00 0.05 -0.04 2.09 1.96 2kvvA11 GLU 28 HB3 -0.14 -0.03 0.11 -0.04 1.99 1.89 2kvvA11 GLU 28 HG2 -0.15 0.07 0.26 -0.04 2.34 2.47 2kvvA11 GLU 28 HG3 -0.16 0.10 -0.08 -0.04 2.34 2.15 2kvvA11 SER 29 H -0.32 0.38 -0.47 -0.55 8.46 7.51 2kvvA11 SER 29 HA -0.23 0.04 0.48 -0.75 4.49 4.02 2kvvA11 SER 29 HB2 -0.28 0.04 0.11 -0.04 3.95 3.77 2kvvA11 SER 29 HB3 -0.58 0.16 0.18 -0.04 3.93 3.65 2kvvA11 TYR 30 H -0.65 0.49 -0.09 -0.55 8.29 7.49 2kvvA11 TYR 30 HA -0.32 0.10 0.43 -0.75 4.56 4.01 2kvvA11 TYR 30 HB2 -1.34 0.08 0.10 -0.04 3.06 1.86 2kvvA11 TYR 30 HB3 -1.08 -0.06 -0.02 -0.04 2.98 1.78 2kvvA11 TYR 30 HD2 -0.15 -0.03 -0.07 -0.04 7.15 6.87 2kvvA11 TYR 30 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 2kvvA11 ARG 31 H -0.74 0.52 -0.25 -0.55 8.46 7.43 2kvvA11 ARG 31 HA -0.62 -0.06 0.49 -0.75 4.34 3.39 2kvvA11 ARG 31 HB2 -0.36 0.17 0.16 -0.04 1.90 1.83 2kvvA11 ARG 31 HB3 -0.23 -0.03 0.00 -0.04 1.80 1.50 2kvvA11 ARG 31 HG2 -0.45 -0.05 -0.04 -0.04 1.67 1.08 2kvvA11 ARG 31 HG3 -0.98 0.14 -0.10 -0.04 1.67 0.69 2kvvA11 ARG 31 HD2 -0.09 -0.08 -0.10 -0.04 3.22 2.91 2kvvA11 ARG 31 HD3 -0.24 -0.07 -0.15 -0.04 3.22 2.71 2kvvA11 GLN 32 H -0.23 0.30 -0.55 -0.55 8.47 7.44 2kvvA11 GLN 32 HA -0.05 0.02 0.48 -0.75 4.36 4.06 2kvvA11 GLN 32 HB2 -0.10 0.25 0.17 -0.04 2.15 2.43 2kvvA11 GLN 32 HB3 -0.05 -0.07 0.06 -0.04 2.02 1.92 2kvvA11 GLN 32 HG2 -0.15 0.37 0.15 -0.04 2.40 2.74 2kvvA11 GLN 32 HG3 -0.10 -0.09 0.04 -0.04 2.39 2.21 2kvvA11 GLN 32 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.89 2kvvA11 GLN 32 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.58 2kvvA11 GLY 33 H -0.05 0.21 -0.30 -0.55 8.43 7.74 2kvvA11 GLY 33 HA2 0.07 0.12 0.59 -0.51 4.01 4.28 2kvvA11 GLY 33 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 2kvvA11 ALA 34 H 0.16 0.10 0.07 -0.55 8.40 8.18 2kvvA11 ALA 34 HA 0.16 0.05 0.41 -0.75 4.34 4.20 2kvvA11 ALA 34 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 2kvvA11 TRP 35 H 0.39 0.32 0.19 -0.55 7.97 8.33 2kvvA11 TRP 35 HA 0.25 0.01 0.54 -0.75 4.62 4.67 2kvvA11 TRP 35 HB2 -0.01 0.11 0.18 -0.04 3.23 3.48 2kvvA11 TRP 35 HB3 0.07 -0.03 -0.10 -0.04 3.23 3.13 2kvvA11 TRP 35 HD1 -0.38 -0.01 -0.11 -0.04 7.22 6.68 2kvvA11 TRP 35 HE1 -1.01 -0.06 -0.13 -0.04 10.20 8.97 2kvvA11 TRP 35 HE3 -0.29 -0.12 -0.67 -0.04 7.59 6.47 2kvvA11 TRP 35 HZ2 -0.28 -0.05 -0.10 -0.04 7.44 6.97 2kvvA11 TRP 35 HZ3 -1.03 0.06 -0.12 -0.04 7.13 5.99 2kvvA11 TRP 35 HH2 -0.29 0.01 -0.07 -0.04 7.19 6.80 2kvvA11 ILE 36 H 0.39 0.09 0.20 -0.55 8.25 8.38 2kvvA11 ILE 36 HA 0.18 0.19 0.88 -0.75 4.18 4.68 2kvvA11 ILE 36 HB -0.25 -0.12 0.13 -0.04 1.89 1.61 2kvvA11 ILE 36 HG12 0.10 0.06 -0.17 -0.04 1.49 1.44 2kvvA11 ILE 36 HG13 0.19 0.14 -0.48 -0.04 1.21 1.01 2kvvA11 ILE 36 HG23 -0.08 0.06 -0.01 -0.04 0.93 0.86 2kvvA11 ILE 36 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 2kvvA11 GLU 37 H -0.14 0.18 0.15 -0.55 8.60 8.24 2kvvA11 GLU 37 HA -0.94 0.22 0.51 -0.75 4.29 3.33 2kvvA11 GLU 37 HB2 -0.15 0.01 0.13 -0.04 2.09 2.04 2kvvA11 GLU 37 HB3 -0.24 0.01 0.12 -0.04 1.99 1.84 2kvvA11 GLU 37 HG2 -0.09 0.03 0.05 -0.04 2.34 2.29 2kvvA11 GLU 37 HG3 -0.47 -0.01 0.01 -0.04 2.34 1.82 2kvvA11 GLY 38 H -0.25 0.50 0.36 -0.55 8.43 8.49 2kvvA11 GLY 38 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.82 2kvvA11 GLY 38 HA3 -0.09 0.09 0.47 -0.51 4.01 3.98 2kvvA11 VAL 39 H -0.18 0.49 -0.61 -0.55 8.24 7.39 2kvvA11 VAL 39 HA -0.14 0.10 0.51 -0.75 4.13 3.84 2kvvA11 VAL 39 HB -0.44 -0.07 0.11 -0.04 2.12 1.69 2kvvA11 VAL 39 HG13 -0.36 -0.00 -0.08 -0.04 0.97 0.48 2kvvA11 VAL 39 HG23 -0.15 0.04 0.02 -0.04 0.95 0.82 2kvvA11 HIS 40 H -0.21 0.46 0.17 -0.55 8.41 8.29 2kvvA11 HIS 40 HA -0.24 0.14 0.77 -0.75 4.63 4.54 2kvvA11 HIS 40 HB2 -0.17 -0.28 0.24 -0.04 3.26 3.00 2kvvA11 HIS 40 HB3 -0.83 -0.03 0.05 -0.04 3.20 2.35 2kvvA11 HIS 40 HD2 -0.21 0.00 -0.15 -0.04 6.97 6.57 2kvvA11 HIS 40 HE1 -0.04 0.06 0.04 -0.04 7.75 7.76 2kvvA11 PHE 41 H -0.09 0.43 0.12 -0.55 8.34 8.26 2kvvA11 PHE 41 HA 0.13 0.16 0.66 -0.75 4.62 4.81 2kvvA11 PHE 41 HB2 0.08 0.11 0.01 -0.04 3.15 3.32 2kvvA11 PHE 41 HB3 0.15 -0.01 -0.28 -0.04 3.06 2.87 2kvvA11 PHE 41 HD2 0.06 -0.05 -0.27 -0.04 7.28 6.98 2kvvA11 PHE 41 HE2 0.20 0.06 -0.43 -0.04 7.38 7.17 2kvvA11 PHE 41 HZ 0.17 0.07 -0.15 -0.04 7.32 7.38 2kvvA11 LYS 42 H 0.35 0.55 0.26 -0.55 8.42 9.03 2kvvA11 LYS 42 HA -0.15 0.01 0.53 -0.75 4.32 3.96 2kvvA11 LYS 42 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 2kvvA11 LYS 42 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 2kvvA11 LYS 42 HG2 0.21 0.04 -0.11 -0.04 1.46 1.56 2kvvA11 LYS 42 HG3 0.35 -0.03 -0.06 -0.04 1.46 1.68 2kvvA11 LYS 42 HD2 -0.34 -0.04 -0.15 -0.04 1.69 1.12 2kvvA11 LYS 42 HD3 -0.03 -0.02 -0.68 -0.04 1.68 0.92 2kvvA11 LYS 42 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2kvvA11 LYS 42 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.79 2kvvA11 ARG 43 H 0.04 0.11 0.14 -0.55 8.46 8.20 2kvvA11 ARG 43 HA 0.14 0.06 0.56 -0.75 4.34 4.36 2kvvA11 ARG 43 HB2 0.07 0.08 -0.03 -0.04 1.90 1.98 2kvvA11 ARG 43 HB3 0.12 0.03 0.05 -0.04 1.80 1.96 2kvvA11 ARG 43 HG2 0.03 -0.09 0.15 -0.04 1.67 1.71 2kvvA11 ARG 43 HG3 0.02 0.01 0.03 -0.04 1.67 1.68 2kvvA11 ARG 43 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2kvvA11 ARG 43 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 2kvvA11 VAL 44 H 0.13 0.60 0.35 -0.55 8.24 8.77 2kvvA11 VAL 44 HA -0.06 0.15 0.90 -0.75 4.13 4.36 2kvvA11 VAL 44 HB 0.21 0.09 0.08 -0.04 2.12 2.45 2kvvA11 VAL 44 HG13 -0.28 0.02 0.05 -0.04 0.97 0.72 2kvvA11 VAL 44 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 2kvvA11 SER 45 H -0.06 0.11 0.12 -0.55 8.46 8.08 2kvvA11 SER 45 HA 0.00 0.08 0.39 -0.75 4.49 4.22 2kvvA11 SER 45 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.90 2kvvA11 SER 45 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2kvvA11 PRO 46 HA 0.06 -0.03 0.42 -0.51 4.44 4.38 2kvvA11 PRO 46 HB2 0.03 0.04 -0.19 -0.04 2.28 2.12 2kvvA11 PRO 46 HB3 0.03 0.00 0.12 -0.04 2.02 2.14 2kvvA11 PRO 46 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 2kvvA11 PRO 46 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2kvvA11 PRO 46 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2kvvA11 PRO 46 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 2kvvA11 SER 47 H 0.08 0.13 0.18 -0.55 8.46 8.30 2kvvA11 SER 47 HA 0.04 0.17 0.48 -0.75 4.49 4.42 2kvvA11 SER 47 HB2 0.11 -0.07 0.08 -0.04 3.95 4.03 2kvvA11 SER 47 HB3 0.07 0.01 0.16 -0.04 3.93 4.14 2kvvA11 GLY 48 H 0.03 0.00 -0.78 -0.55 8.43 7.14 2kvvA11 GLY 48 HA2 0.02 0.17 0.50 -0.51 4.01 4.19 2kvvA11 GLY 48 HA3 0.02 -0.06 0.30 -0.51 4.01 3.77 2kvvA11 GLU 49 H 0.02 0.10 0.06 -0.55 8.60 8.23 2kvvA11 GLU 49 HA 0.01 0.10 0.51 -0.75 4.29 4.16 2kvvA11 GLU 49 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2kvvA11 GLU 49 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 2kvvA11 GLU 49 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2kvvA11 GLU 49 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2kvvA11 LYS 50 H 0.01 0.18 0.17 -0.55 8.42 8.23 2kvvA11 LYS 50 HA 0.02 0.06 0.59 -0.75 4.32 4.23 2kvvA11 LYS 50 HB2 0.01 -0.02 0.23 -0.04 1.87 2.05 2kvvA11 LYS 50 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2kvvA11 LYS 50 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 2kvvA11 LYS 50 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 2kvvA11 LYS 50 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2kvvA11 LYS 50 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 2kvvA11 LYS 50 HE2 0.01 -0.12 0.16 -0.04 2.99 2.99 2kvvA11 LYS 50 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 2kvvA11 THR 51 H 0.02 0.25 0.27 -0.55 8.28 8.28 2kvvA11 THR 51 HA 0.01 0.23 0.89 -0.75 4.39 4.78 2kvvA11 THR 51 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 2kvvA11 THR 51 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 2kvvA11 LEU 52 H 0.02 0.20 0.15 -0.55 8.37 8.18 2kvvA11 LEU 52 HA 0.02 0.11 0.26 -0.75 4.35 3.99 2kvvA11 LEU 52 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 2kvvA11 LEU 52 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 2kvvA11 LEU 52 HG 0.02 0.04 0.04 -0.04 1.64 1.69 2kvvA11 LEU 52 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2kvvA11 LEU 52 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2kvvA11 ARG 53 H 0.03 -0.05 -0.47 -0.55 8.46 7.41 2kvvA11 ARG 53 HA 0.05 0.13 0.63 -0.75 4.34 4.39 2kvvA11 ARG 53 HB2 0.03 -0.03 0.05 -0.04 1.90 1.90 2kvvA11 ARG 53 HB3 0.04 0.03 0.02 -0.04 1.80 1.85 2kvvA11 ARG 53 HG2 0.04 0.05 -0.00 -0.04 1.67 1.71 2kvvA11 ARG 53 HG3 0.03 -0.09 -0.04 -0.04 1.67 1.53 2kvvA11 ARG 53 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2kvvA11 ARG 53 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2kvvA11 GLY 54 H 0.03 0.16 -0.12 -0.55 8.43 7.96 2kvvA11 GLY 54 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 2kvvA11 GLY 54 HA3 0.05 0.13 0.45 -0.51 4.01 4.13 2kvvA11 THR 55 H 0.08 0.47 0.12 -0.55 8.28 8.39 2kvvA11 THR 55 HA 0.04 0.10 0.90 -0.75 4.39 4.67 2kvvA11 THR 55 HB 0.19 0.19 -0.06 -0.04 4.32 4.60 2kvvA11 THR 55 HG23 0.17 -0.01 -0.14 -0.04 1.22 1.20 2kvvA11 THR 56 H -0.03 0.15 0.10 -0.55 8.28 7.95 2kvvA11 THR 56 HA 0.12 0.16 0.63 -0.75 4.39 4.54 2kvvA11 THR 56 HB -0.15 -0.09 0.08 -0.04 4.32 4.13 2kvvA11 THR 56 HG23 -0.18 0.00 -0.23 -0.04 1.22 0.77 2kvvA11 TRP 57 H 0.27 0.46 0.31 -0.55 7.97 8.46 2kvvA11 TRP 57 HA -0.10 0.13 0.87 -0.75 4.62 4.76 2kvvA11 TRP 57 HB2 0.02 0.06 0.08 -0.04 3.23 3.35 2kvvA11 TRP 57 HB3 0.32 -0.02 -0.03 -0.04 3.23 3.45 2kvvA11 TRP 57 HD1 -0.06 0.12 -0.30 -0.04 7.22 6.94 2kvvA11 TRP 57 HE1 -0.04 0.01 -0.14 -0.04 10.20 9.99 2kvvA11 TRP 57 HE3 0.24 -0.06 -0.35 -0.04 7.59 7.38 2kvvA11 TRP 57 HZ2 -0.00 0.02 -0.04 -0.04 7.44 7.37 2kvvA11 TRP 57 HZ3 0.11 0.14 -0.15 -0.04 7.13 7.19 2kvvA11 TRP 57 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 2kvvA11 TYR 58 H 0.26 0.63 0.32 -0.55 8.29 8.96 2kvvA11 TYR 58 HA 0.23 0.17 0.93 -0.75 4.56 5.14 2kvvA11 TYR 58 HB2 0.14 0.02 0.02 -0.04 3.06 3.20 2kvvA11 TYR 58 HB3 -0.01 0.07 -0.01 -0.04 2.98 2.99 2kvvA11 TYR 58 HD2 0.05 0.07 -0.18 -0.04 7.15 7.05 2kvvA11 TYR 58 HE2 0.02 -0.09 -0.09 -0.04 6.85 6.65 2kvvA11 ASN 59 H 0.04 0.71 0.30 -0.55 8.53 9.04 2kvvA11 ASN 59 HA -0.35 0.17 0.74 -0.75 4.76 4.57 2kvvA11 ASN 59 HB2 -0.18 0.11 0.28 -0.04 2.88 3.05 2kvvA11 ASN 59 HB3 -0.31 -0.15 0.10 -0.04 2.79 2.39 2kvvA11 ASN 59 HD21 -0.05 0.14 -0.60 -0.04 7.03 6.48 2kvvA11 ASN 59 HD22 -0.07 -0.01 -0.32 -0.04 7.74 7.31 2kvvA11 TYR 60 H 0.05 0.79 0.35 -0.55 8.29 8.92 2kvvA11 TYR 60 HA -0.02 -0.01 0.35 -0.75 4.56 4.12 2kvvA11 TYR 60 HB2 0.03 0.01 0.05 -0.04 3.06 3.10 2kvvA11 TYR 60 HB3 -0.05 -0.00 0.18 -0.04 2.98 3.07 2kvvA11 TYR 60 HD2 0.00 -0.05 -0.08 -0.04 7.15 6.99 2kvvA11 TYR 60 HE2 0.01 0.06 -0.16 -0.04 6.85 6.73 2kvvA11 PRO 61 HA -0.21 0.10 0.44 -0.51 4.44 4.27 2kvvA11 PRO 61 HB2 -0.13 0.10 0.01 -0.04 2.28 2.21 2kvvA11 PRO 61 HB3 -0.10 0.08 0.14 -0.04 2.02 2.10 2kvvA11 PRO 61 HG2 -0.22 0.05 0.06 -0.04 2.03 1.87 2kvvA11 PRO 61 HG3 -0.19 -0.01 0.17 -0.04 2.03 1.96 2kvvA11 PRO 61 HD2 -0.14 0.13 0.10 -0.04 3.68 3.73 2kvvA11 PRO 61 HD3 0.02 0.06 0.22 -0.04 3.65 3.90 2kvvA11 GLU 62 H -0.17 0.17 -0.20 -0.55 8.60 7.85 2kvvA11 GLU 62 HA -0.08 0.07 0.46 -0.75 4.29 3.98 2kvvA11 GLU 62 HB2 -0.12 0.07 0.22 -0.04 2.09 2.22 2kvvA11 GLU 62 HB3 0.05 -0.03 -0.00 -0.04 1.99 1.97 2kvvA11 GLU 62 HG2 -0.09 -0.08 0.05 -0.04 2.34 2.18 2kvvA11 GLU 62 HG3 -0.03 0.36 0.08 -0.04 2.34 2.71 2kvvA11 ILE 63 H -0.22 0.53 -0.07 -0.55 8.25 7.94 2kvvA11 ILE 63 HA -0.26 0.05 0.52 -0.75 4.18 3.74 2kvvA11 ILE 63 HB -0.12 0.07 0.11 -0.04 1.89 1.90 2kvvA11 ILE 63 HG12 -0.80 -0.03 -0.03 -0.04 1.49 0.59 2kvvA11 ILE 63 HG13 -0.33 0.25 0.03 -0.04 1.21 1.12 2kvvA11 ILE 63 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 2kvvA11 ILE 63 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 2kvvA11 ASN 64 H -0.35 0.74 0.01 -0.55 8.53 8.38 2kvvA11 ASN 64 HA -0.18 0.02 0.51 -0.75 4.76 4.36 2kvvA11 ASN 64 HB2 -0.81 0.03 0.12 -0.04 2.88 2.18 2kvvA11 ASN 64 HB3 -0.36 0.08 0.16 -0.04 2.79 2.63 2kvvA11 ASN 64 HD21 -0.17 -0.01 -0.01 -0.04 7.03 6.80 2kvvA11 ASN 64 HD22 -0.08 0.00 -0.01 -0.04 7.74 7.61 2kvvA11 LYS 65 H -0.15 0.54 -0.20 -0.55 8.42 8.06 2kvvA11 LYS 65 HA -0.06 0.00 0.46 -0.75 4.32 3.97 2kvvA11 LYS 65 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.87 2kvvA11 LYS 65 HB3 -0.06 0.07 0.27 -0.04 1.79 2.03 2kvvA11 LYS 65 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.29 2kvvA11 LYS 65 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2kvvA11 LYS 65 HD2 0.04 0.08 0.04 -0.04 1.69 1.81 2kvvA11 LYS 65 HD3 0.06 0.01 -0.44 -0.04 1.68 1.27 2kvvA11 LYS 65 HE2 0.13 -0.00 -0.04 -0.04 2.99 3.03 2kvvA11 LYS 65 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2kvvA11 PHE 66 H 0.02 0.51 -0.19 -0.55 8.34 8.12 2kvvA11 PHE 66 HA -0.09 0.03 0.42 -0.75 4.62 4.22 2kvvA11 PHE 66 HB2 -0.26 0.03 0.14 -0.04 3.15 3.02 2kvvA11 PHE 66 HB3 -0.20 0.08 0.21 -0.04 3.06 3.12 2kvvA11 PHE 66 HD2 -0.17 0.00 -0.05 -0.04 7.28 7.02 2kvvA11 PHE 66 HE2 -0.51 -0.01 -0.02 -0.04 7.38 6.79 2kvvA11 PHE 66 HZ -0.07 0.02 -0.00 -0.04 7.32 7.23 2kvvA11 ILE 67 H 0.01 0.62 -0.07 -0.55 8.25 8.26 2kvvA11 ILE 67 HA -0.20 0.03 0.46 -0.75 4.18 3.73 2kvvA11 ILE 67 HB -0.04 0.06 0.17 -0.04 1.89 2.05 2kvvA11 ILE 67 HG12 0.04 -0.07 -0.00 -0.04 1.49 1.42 2kvvA11 ILE 67 HG13 0.09 0.25 0.10 -0.04 1.21 1.61 2kvvA11 ILE 67 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2kvvA11 ILE 67 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 2kvvA11 ARG 68 H -0.08 0.73 -0.04 -0.55 8.46 8.52 2kvvA11 ARG 68 HA -0.05 -0.00 0.36 -0.75 4.34 3.89 2kvvA11 ARG 68 HB2 -0.06 0.26 0.18 -0.04 1.90 2.24 2kvvA11 ARG 68 HB3 -0.04 0.02 0.05 -0.04 1.80 1.78 2kvvA11 ARG 68 HG2 -0.04 -0.00 -0.01 -0.04 1.67 1.58 2kvvA11 ARG 68 HG3 -0.02 -0.07 -0.00 -0.04 1.67 1.53 2kvvA11 ARG 68 HD2 -0.03 0.02 0.03 -0.04 3.22 3.20 2kvvA11 ARG 68 HD3 -0.03 -0.06 0.07 -0.04 3.22 3.16 2kvvA11 ASP 69 H -0.11 0.47 -0.36 -0.55 8.40 7.85 2kvvA11 ASP 69 HA -0.08 -0.03 0.40 -0.75 4.63 4.17 2kvvA11 ASP 69 HB2 -0.09 0.11 0.15 -0.04 2.71 2.83 2kvvA11 ASP 69 HB3 -0.20 0.18 0.08 -0.04 2.70 2.72 2kvvA11 SER 70 H -0.17 0.39 -0.47 -0.55 8.46 7.66 2kvvA11 SER 70 HA -0.11 0.04 0.49 -0.75 4.49 4.16 2kvvA11 SER 70 HB2 -0.23 -0.02 0.13 -0.04 3.95 3.79 2kvvA11 SER 70 HB3 -0.12 0.20 0.13 -0.04 3.93 4.10 2kvvA11 LEU 71 H -0.05 0.32 -0.29 -0.55 8.37 7.81 2kvvA11 LEU 71 HA 0.08 0.10 0.67 -0.75 4.35 4.45 2kvvA11 LEU 71 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 2kvvA11 LEU 71 HB3 0.13 -0.09 0.05 -0.04 1.64 1.68 2kvvA11 LEU 71 HG -0.04 -0.03 0.02 -0.04 1.64 1.55 2kvvA11 LEU 71 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 2kvvA11 LEU 71 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.68 2kvvA11 GLU 72 H -0.02 0.46 0.01 -0.55 8.60 8.50 2kvvA11 GLU 72 HA -0.05 -0.01 0.24 -0.75 4.29 3.72 2kvvA11 GLU 72 HB2 -0.12 0.19 -0.15 -0.04 2.09 1.97 2kvvA11 GLU 72 HB3 -0.10 -0.11 0.17 -0.04 1.99 1.92 2kvvA11 GLU 72 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 2kvvA11 GLU 72 HG3 -0.06 0.19 -0.25 -0.04 2.34 2.18 2kvvA11 HIS 73 H 0.05 0.06 -0.57 -0.55 8.41 7.41 2kvvA11 HIS 73 HA -0.21 0.07 0.51 -0.75 4.63 4.24 2kvvA11 HIS 73 HB2 -0.21 -0.03 0.06 -0.04 3.26 3.04 2kvvA11 HIS 73 HB3 -0.62 -0.01 -0.02 -0.04 3.20 2.51 2kvvA11 HIS 73 HD2 -0.11 -0.04 -0.01 -0.04 6.97 6.76 2kvvA11 HIS 73 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.70 2kvvA11 HIS 74 H -0.08 0.22 0.18 -0.55 8.41 8.19 2kvvA11 HIS 74 HA 0.06 -0.00 0.32 -0.75 4.63 4.26 2kvvA11 HIS 74 HB2 0.11 -0.00 -0.02 -0.04 3.26 3.31 2kvvA11 HIS 74 HB3 0.07 0.00 0.06 -0.04 3.20 3.28 2kvvA11 HIS 74 HD2 0.22 0.02 0.08 -0.04 6.97 7.24 2kvvA11 HIS 74 HE1 0.11 -0.00 -0.05 -0.04 7.75 7.76 2kvvA11 HIS 75 H 0.16 0.09 -0.09 -0.55 8.41 8.02 2kvvA11 HIS 75 HA -0.08 0.11 0.53 -0.75 4.63 4.43 2kvvA11 HIS 75 HB2 -0.04 0.01 -0.01 -0.04 3.26 3.19 2kvvA11 HIS 75 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 2kvvA11 HIS 75 HD2 0.01 -0.03 -0.15 -0.04 6.97 6.76 2kvvA11 HIS 75 HE1 -0.14 -0.02 -0.06 -0.04 7.75 7.48 2kvvA11 HIS 76 H -0.46 0.28 0.26 -0.55 8.41 7.95 2kvvA11 HIS 76 HA 0.03 0.10 0.76 -0.75 4.63 4.77 2kvvA11 HIS 76 HB2 0.02 -0.06 -0.01 -0.04 3.26 3.17 2kvvA11 HIS 76 HB3 0.02 0.04 0.00 -0.04 3.20 3.22 2kvvA11 HIS 76 HD2 -0.02 -0.05 -0.07 -0.04 6.97 6.79 2kvvA11 HIS 76 HE1 0.07 0.00 0.05 -0.04 7.75 7.84 2kvvA11 HIS 77 H 0.14 0.18 0.02 -0.55 8.41 8.20 2kvvA11 HIS 77 HA -0.09 0.01 0.42 -0.75 4.63 4.21 2kvvA11 HIS 77 HB2 -0.25 0.23 -0.06 -0.04 3.26 3.15 2kvvA11 HIS 77 HB3 -0.01 -0.01 -0.11 -0.04 3.20 3.02 2kvvA11 HIS 77 HD2 -0.10 0.03 0.02 -0.04 6.97 6.87 2kvvA11 HIS 77 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.62 2kvvA11 HIS 78 H -0.66 0.18 0.02 -0.55 8.41 7.41 2kvvA11 HIS 78 HA -0.05 0.26 0.71 -0.75 4.63 4.79 2kvvA11 HIS 78 HB2 -0.06 0.04 0.06 -0.04 3.26 3.27 2kvvA11 HIS 78 HB3 -0.04 0.02 -0.01 -0.04 3.20 3.12 2kvvA11 HIS 78 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.85 2kvvA11 HIS 78 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68