============================================================================= 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 11.246 -16.976 7.097 -99.200 -91.000 TRP 10 1.040 11.754 -23.768 13.295 -99.200 -91.000 TRP6 10 1.020 11.890 -25.501 11.703 -99.200 -91.000 TYR 30 0.840 1.614 -39.206 9.423 -99.200 -91.000 TRP 35 1.040 8.457 -36.353 10.395 -99.200 -91.000 TRP6 35 1.020 6.290 -35.795 9.629 -99.200 -91.000 HIS 40 0.900 6.716 -32.725 5.323 -99.200 -91.000 PHE 41 1.000 13.368 -34.180 9.809 -99.200 -91.000 TRP 57 1.040 13.826 -27.848 17.905 -99.200 -91.000 TRP6 57 1.020 12.594 -26.647 19.518 -99.200 -91.000 TYR 58 0.840 8.896 -33.338 14.592 -99.200 -91.000 TYR 60 0.840 0.321 -25.643 14.065 -99.200 -91.000 PHE 66 1.000 1.487 -36.122 5.087 -99.200 -91.000 HIS 73 0.900 -15.149 -32.242 4.630 -99.200 -91.000 HIS 74 0.900 -14.498 -26.051 5.506 -99.200 -91.000 HIS 75 0.900 -7.921 -28.298 1.086 -99.200 -91.000 HIS 76 0.900 -16.426 -22.720 -1.440 -99.200 -91.000 HIS 77 0.900 -10.983 -23.356 -7.571 -99.200 -91.000 HIS 78 0.900 -10.944 -18.086 -5.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA10 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 2kvvA10 MET 1 HB2 -0.00 0.01 -0.09 -0.04 2.15 2.03 2kvvA10 MET 1 HB3 -0.00 -0.10 0.05 -0.04 2.03 1.94 2kvvA10 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.61 2kvvA10 MET 1 HG3 -0.00 0.01 0.00 -0.04 2.56 2.52 2kvvA10 MET 1 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 2kvvA10 ALA 2 H -0.01 0.09 0.03 -0.55 8.40 7.96 2kvvA10 ALA 2 HA -0.01 0.10 0.44 -0.75 4.34 4.12 2kvvA10 ALA 2 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 2kvvA10 GLN 3 H 0.00 0.38 0.31 -0.55 8.47 8.61 2kvvA10 GLN 3 HA 0.01 0.08 0.73 -0.75 4.36 4.42 2kvvA10 GLN 3 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 2kvvA10 GLN 3 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 2kvvA10 GLN 3 HG2 0.00 -0.03 -0.07 -0.04 2.40 2.26 2kvvA10 GLN 3 HG3 0.00 0.24 -0.03 -0.04 2.39 2.56 2kvvA10 GLN 3 HE21 0.00 0.08 0.05 -0.04 6.97 7.07 2kvvA10 GLN 3 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 2kvvA10 ILE 4 H 0.01 0.15 0.08 -0.55 8.25 7.94 2kvvA10 ILE 4 HA 0.03 0.07 0.38 -0.75 4.18 3.91 2kvvA10 ILE 4 HB 0.02 -0.01 0.22 -0.04 1.89 2.08 2kvvA10 ILE 4 HG12 0.01 0.01 0.10 -0.04 1.49 1.57 2kvvA10 ILE 4 HG13 0.01 -0.00 0.06 -0.04 1.21 1.23 2kvvA10 ILE 4 HG23 0.03 -0.00 0.00 -0.04 0.93 0.92 2kvvA10 ILE 4 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 2kvvA10 ILE 5 H 0.06 0.54 0.20 -0.55 8.25 8.50 2kvvA10 ILE 5 HA 0.05 0.10 0.68 -0.75 4.18 4.25 2kvvA10 ILE 5 HB 0.05 0.03 0.12 -0.04 1.89 2.05 2kvvA10 ILE 5 HG12 0.02 0.08 -0.10 -0.04 1.49 1.46 2kvvA10 ILE 5 HG13 0.03 -0.13 -0.74 -0.04 1.21 0.32 2kvvA10 ILE 5 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 2kvvA10 ILE 5 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2kvvA10 PHE 6 H 0.09 0.22 -0.05 -0.55 8.34 8.06 2kvvA10 PHE 6 HA -0.01 0.03 0.36 -0.75 4.62 4.24 2kvvA10 PHE 6 HB2 -0.00 0.26 0.06 -0.04 3.15 3.42 2kvvA10 PHE 6 HB3 -0.00 -0.04 -0.03 -0.04 3.06 2.94 2kvvA10 PHE 6 HD2 -0.00 0.03 -0.04 -0.04 7.28 7.24 2kvvA10 PHE 6 HE2 0.02 0.01 -0.04 -0.04 7.38 7.32 2kvvA10 PHE 6 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 2kvvA10 ASN 7 H -0.58 0.23 0.04 -0.55 8.53 7.67 2kvvA10 ASN 7 HA -0.28 0.10 0.62 -0.75 4.76 4.45 2kvvA10 ASN 7 HB2 -0.14 0.00 -0.04 -0.04 2.88 2.65 2kvvA10 ASN 7 HB3 -0.10 0.13 -0.10 -0.04 2.79 2.67 2kvvA10 ASN 7 HD21 -0.08 0.02 -0.05 -0.04 7.03 6.89 2kvvA10 ASN 7 HD22 -0.06 0.02 -0.02 -0.04 7.74 7.64 2kvvA10 GLU 8 H -0.32 0.20 0.05 -0.55 8.60 7.99 2kvvA10 GLU 8 HA -0.56 0.15 0.84 -0.75 4.29 3.97 2kvvA10 GLU 8 HB2 0.04 0.01 0.18 -0.04 2.09 2.27 2kvvA10 GLU 8 HB3 -0.32 0.02 -0.01 -0.04 1.99 1.64 2kvvA10 GLU 8 HG2 -0.21 0.07 -0.06 -0.04 2.34 2.09 2kvvA10 GLU 8 HG3 -0.46 -0.05 -0.08 -0.04 2.34 1.71 2kvvA10 GLU 9 H -0.45 0.24 0.06 -0.55 8.60 7.91 2kvvA10 GLU 9 HA -0.13 0.17 0.69 -0.75 4.29 4.25 2kvvA10 GLU 9 HB2 -0.10 -0.11 0.29 -0.04 2.09 2.13 2kvvA10 GLU 9 HB3 -0.05 0.04 0.10 -0.04 1.99 2.03 2kvvA10 GLU 9 HG2 -0.14 0.03 -0.10 -0.04 2.34 2.09 2kvvA10 GLU 9 HG3 -0.03 0.02 0.02 -0.04 2.34 2.30 2kvvA10 TRP 10 H 0.06 0.32 0.12 -0.55 7.97 7.92 2kvvA10 TRP 10 HA 0.20 0.34 0.75 -0.75 4.62 5.17 2kvvA10 TRP 10 HB2 -0.06 0.01 0.07 -0.04 3.23 3.21 2kvvA10 TRP 10 HB3 0.27 -0.05 -0.07 -0.04 3.23 3.34 2kvvA10 TRP 10 HD1 -0.12 0.07 -0.02 -0.04 7.22 7.11 2kvvA10 TRP 10 HE1 -0.06 0.01 -0.07 -0.04 10.20 10.04 2kvvA10 TRP 10 HE3 0.18 -0.06 -0.65 -0.04 7.59 7.02 2kvvA10 TRP 10 HZ2 -0.02 0.03 -0.11 -0.04 7.44 7.30 2kvvA10 TRP 10 HZ3 0.04 -0.02 -0.28 -0.04 7.13 6.83 2kvvA10 TRP 10 HH2 -0.03 0.06 -0.29 -0.04 7.19 6.89 2kvvA10 MET 11 H 0.56 0.44 0.33 -0.55 8.47 9.26 2kvvA10 MET 11 HA 0.49 0.12 0.65 -0.75 4.52 5.03 2kvvA10 MET 11 HB2 0.16 -0.10 0.05 -0.04 2.15 2.21 2kvvA10 MET 11 HB3 0.20 0.12 -0.12 -0.04 2.03 2.19 2kvvA10 MET 11 HG2 0.26 0.11 -0.05 -0.04 2.63 2.90 2kvvA10 MET 11 HG3 0.24 -0.03 -0.12 -0.04 2.56 2.61 2kvvA10 MET 11 HE3 -0.08 0.01 -0.12 -0.04 2.10 1.87 2kvvA10 VAL 12 H -0.10 0.13 0.16 -0.55 8.24 7.88 2kvvA10 VAL 12 HA -0.34 0.28 0.63 -0.75 4.13 3.94 2kvvA10 VAL 12 HB -0.26 -0.04 0.19 -0.04 2.12 1.97 2kvvA10 VAL 12 HG13 -0.90 0.05 0.04 -0.04 0.97 0.12 2kvvA10 VAL 12 HG23 -0.09 -0.06 -0.01 -0.04 0.95 0.74 2kvvA10 GLU 13 H 0.03 0.24 0.19 -0.55 8.60 8.52 2kvvA10 GLU 13 HA 0.11 0.12 0.32 -0.75 4.29 4.08 2kvvA10 GLU 13 HB2 0.20 0.11 0.15 -0.04 2.09 2.51 2kvvA10 GLU 13 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 2kvvA10 GLU 13 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.03 2kvvA10 GLU 13 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2kvvA10 LYS 14 H 0.00 0.12 -0.04 -0.55 8.42 7.94 2kvvA10 LYS 14 HA 0.01 0.07 0.37 -0.75 4.32 4.02 2kvvA10 LYS 14 HB2 -0.01 0.03 0.10 -0.04 1.87 1.96 2kvvA10 LYS 14 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 2kvvA10 LYS 14 HG2 0.01 0.01 0.00 -0.04 1.46 1.43 2kvvA10 LYS 14 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.46 2kvvA10 LYS 14 HD2 0.01 0.02 -0.50 -0.04 1.69 1.18 2kvvA10 LYS 14 HD3 0.01 0.05 -0.10 -0.04 1.68 1.60 2kvvA10 LYS 14 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 2kvvA10 LYS 14 HE3 -0.01 -0.10 -0.03 -0.04 2.99 2.81 2kvvA10 ALA 15 H 0.01 0.02 -0.32 -0.55 8.40 7.56 2kvvA10 ALA 15 HA 0.03 0.10 0.40 -0.75 4.34 4.11 2kvvA10 ALA 15 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 2kvvA10 LEU 16 H 0.08 0.59 -0.21 -0.55 8.37 8.28 2kvvA10 LEU 16 HA 0.14 0.03 0.30 -0.75 4.35 4.07 2kvvA10 LEU 16 HB2 0.15 0.10 -0.06 -0.04 1.64 1.79 2kvvA10 LEU 16 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 2kvvA10 LEU 16 HG -0.10 -0.02 -0.11 -0.04 1.64 1.37 2kvvA10 LEU 16 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.59 2kvvA10 LEU 16 HD23 0.15 0.00 -0.08 -0.04 0.89 0.93 2kvvA10 MET 17 H 0.03 0.58 -0.09 -0.55 8.47 8.44 2kvvA10 MET 17 HA 0.04 -0.08 0.29 -0.75 4.52 4.01 2kvvA10 MET 17 HB2 0.02 0.31 -0.13 -0.04 2.15 2.31 2kvvA10 MET 17 HB3 0.01 -0.10 -0.08 -0.04 2.03 1.83 2kvvA10 MET 17 HG2 0.02 0.16 0.17 -0.04 2.63 2.94 2kvvA10 MET 17 HG3 0.02 0.09 -0.04 -0.04 2.56 2.59 2kvvA10 MET 17 HE3 -0.00 -0.03 -0.17 -0.04 2.10 1.86 2kvvA10 VAL 18 H 0.04 0.33 -0.28 -0.55 8.24 7.78 2kvvA10 VAL 18 HA 0.03 0.08 0.49 -0.75 4.13 3.97 2kvvA10 VAL 18 HB 0.03 0.06 0.13 -0.04 2.12 2.30 2kvvA10 VAL 18 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 2kvvA10 VAL 18 HG23 0.02 0.04 0.06 -0.04 0.95 1.02 2kvvA10 ARG 19 H 0.07 0.54 -0.04 -0.55 8.46 8.48 2kvvA10 ARG 19 HA 0.07 0.04 0.43 -0.75 4.34 4.12 2kvvA10 ARG 19 HB2 0.18 0.03 0.14 -0.04 1.90 2.21 2kvvA10 ARG 19 HB3 0.14 -0.05 0.01 -0.04 1.80 1.86 2kvvA10 ARG 19 HG2 0.03 0.11 0.08 -0.04 1.67 1.85 2kvvA10 ARG 19 HG3 -0.05 -0.10 -0.04 -0.04 1.67 1.44 2kvvA10 ARG 19 HD2 -0.12 0.01 0.03 -0.04 3.22 3.09 2kvvA10 ARG 19 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2kvvA10 THR 20 H 0.12 0.43 -0.20 -0.55 8.28 8.08 2kvvA10 THR 20 HA 0.09 0.13 0.63 -0.75 4.39 4.48 2kvvA10 THR 20 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 2kvvA10 THR 20 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2kvvA10 GLY 21 H 0.06 0.39 -0.07 -0.55 8.43 8.26 2kvvA10 GLY 21 HA2 0.03 0.03 0.34 -0.51 4.01 3.91 2kvvA10 GLY 21 HA3 0.03 0.13 0.81 -0.51 4.01 4.47 2kvvA10 LEU 22 H 0.05 0.06 0.08 -0.55 8.37 8.01 2kvvA10 LEU 22 HA 0.05 0.18 0.73 -0.75 4.35 4.55 2kvvA10 LEU 22 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 2kvvA10 LEU 22 HB3 0.08 -0.09 0.07 -0.04 1.64 1.65 2kvvA10 LEU 22 HG 0.13 0.02 -0.04 -0.04 1.64 1.71 2kvvA10 LEU 22 HD13 0.06 0.02 -0.32 -0.04 0.93 0.64 2kvvA10 LEU 22 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.93 2kvvA10 GLY 23 H 0.02 0.14 0.18 -0.55 8.43 8.22 2kvvA10 GLY 23 HA2 0.00 0.27 0.84 -0.51 4.01 4.61 2kvvA10 GLY 23 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 2kvvA10 ALA 24 H -0.01 0.26 0.14 -0.55 8.40 8.24 2kvvA10 ALA 24 HA -0.03 0.06 0.34 -0.75 4.34 3.96 2kvvA10 ALA 24 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2kvvA10 ARG 25 H -0.04 0.11 -0.16 -0.55 8.46 7.82 2kvvA10 ARG 25 HA -0.08 0.10 0.34 -0.75 4.34 3.95 2kvvA10 ARG 25 HB2 -0.06 0.08 0.04 -0.04 1.90 1.92 2kvvA10 ARG 25 HB3 -0.05 0.01 0.07 -0.04 1.80 1.80 2kvvA10 ARG 25 HG2 -0.04 -0.14 -0.02 -0.04 1.67 1.43 2kvvA10 ARG 25 HG3 -0.06 0.07 -0.19 -0.04 1.67 1.46 2kvvA10 ARG 25 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.15 2kvvA10 ARG 25 HD3 -0.04 0.05 -0.04 -0.04 3.22 3.15 2kvvA10 GLN 26 H -0.07 0.14 -0.43 -0.55 8.47 7.57 2kvvA10 GLN 26 HA -0.22 0.18 0.67 -0.75 4.36 4.23 2kvvA10 GLN 26 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.14 2kvvA10 GLN 26 HB3 -0.00 -0.05 0.18 -0.04 2.02 2.10 2kvvA10 GLN 26 HG2 0.03 -0.00 -0.14 -0.04 2.40 2.24 2kvvA10 GLN 26 HG3 -0.11 0.04 0.04 -0.04 2.39 2.33 2kvvA10 GLN 26 HE21 0.01 -0.07 0.04 -0.04 6.97 6.91 2kvvA10 GLN 26 HE22 0.05 0.12 0.01 -0.04 7.69 7.84 2kvvA10 ILE 27 H -0.07 0.56 0.09 -0.55 8.25 8.28 2kvvA10 ILE 27 HA 0.07 0.07 0.35 -0.75 4.18 3.91 2kvvA10 ILE 27 HB -0.05 0.01 0.06 -0.04 1.89 1.86 2kvvA10 ILE 27 HG12 0.12 0.03 -0.07 -0.04 1.49 1.53 2kvvA10 ILE 27 HG13 0.03 0.13 -0.06 -0.04 1.21 1.27 2kvvA10 ILE 27 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2kvvA10 ILE 27 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 2kvvA10 GLU 28 H -0.15 0.62 -0.10 -0.55 8.60 8.42 2kvvA10 GLU 28 HA -0.18 0.01 0.33 -0.75 4.29 3.69 2kvvA10 GLU 28 HB2 -0.11 -0.00 0.02 -0.04 2.09 1.96 2kvvA10 GLU 28 HB3 -0.10 -0.00 0.08 -0.04 1.99 1.93 2kvvA10 GLU 28 HG2 -0.14 0.07 0.03 -0.04 2.34 2.26 2kvvA10 GLU 28 HG3 -0.15 0.05 -0.17 -0.04 2.34 2.03 2kvvA10 SER 29 H -0.32 0.25 -0.48 -0.55 8.46 7.35 2kvvA10 SER 29 HA -0.22 0.06 0.47 -0.75 4.49 4.05 2kvvA10 SER 29 HB2 -0.26 0.03 0.11 -0.04 3.95 3.79 2kvvA10 SER 29 HB3 -0.58 0.18 0.12 -0.04 3.93 3.61 2kvvA10 TYR 30 H -0.70 0.32 -0.17 -0.55 8.29 7.19 2kvvA10 TYR 30 HA -0.44 0.08 0.40 -0.75 4.56 3.84 2kvvA10 TYR 30 HB2 -1.45 0.12 0.10 -0.04 3.06 1.79 2kvvA10 TYR 30 HB3 -1.60 -0.05 -0.01 -0.04 2.98 1.28 2kvvA10 TYR 30 HD2 -0.24 -0.06 -0.04 -0.04 7.15 6.77 2kvvA10 TYR 30 HE2 0.10 -0.03 -0.10 -0.04 6.85 6.77 2kvvA10 ARG 31 H -0.66 0.46 -0.27 -0.55 8.46 7.44 2kvvA10 ARG 31 HA -0.67 -0.05 0.42 -0.75 4.34 3.29 2kvvA10 ARG 31 HB2 -0.23 0.23 0.08 -0.04 1.90 1.94 2kvvA10 ARG 31 HB3 -0.13 -0.04 0.05 -0.04 1.80 1.64 2kvvA10 ARG 31 HG2 -0.41 -0.07 -0.05 -0.04 1.67 1.10 2kvvA10 ARG 31 HG3 -0.41 0.23 -0.08 -0.04 1.67 1.37 2kvvA10 ARG 31 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2kvvA10 ARG 31 HD3 0.09 -0.08 -0.10 -0.04 3.22 3.08 2kvvA10 GLN 32 H -0.24 0.31 -0.57 -0.55 8.47 7.43 2kvvA10 GLN 32 HA -0.05 0.02 0.37 -0.75 4.36 3.94 2kvvA10 GLN 32 HB2 -0.10 0.21 0.15 -0.04 2.15 2.36 2kvvA10 GLN 32 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.92 2kvvA10 GLN 32 HG2 -0.15 0.25 0.18 -0.04 2.40 2.65 2kvvA10 GLN 32 HG3 -0.10 -0.07 0.06 -0.04 2.39 2.24 2kvvA10 GLN 32 HE21 -0.05 -0.00 0.01 -0.04 6.97 6.89 2kvvA10 GLN 32 HE22 -0.04 -0.04 0.00 -0.04 7.69 7.58 2kvvA10 GLY 33 H -0.07 0.19 -0.21 -0.55 8.43 7.79 2kvvA10 GLY 33 HA2 0.07 0.12 0.49 -0.51 4.01 4.18 2kvvA10 GLY 33 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 2kvvA10 ALA 34 H 0.04 0.26 0.18 -0.55 8.40 8.33 2kvvA10 ALA 34 HA 0.19 0.17 0.69 -0.75 4.34 4.63 2kvvA10 ALA 34 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 2kvvA10 TRP 35 H 0.34 0.10 0.14 -0.55 7.97 8.00 2kvvA10 TRP 35 HA 0.37 0.04 0.62 -0.75 4.62 4.89 2kvvA10 TRP 35 HB2 0.07 0.12 0.17 -0.04 3.23 3.55 2kvvA10 TRP 35 HB3 0.15 -0.05 -0.08 -0.04 3.23 3.21 2kvvA10 TRP 35 HD1 -0.18 0.00 -0.09 -0.04 7.22 6.92 2kvvA10 TRP 35 HE1 -0.06 -0.05 -0.12 -0.04 10.20 9.94 2kvvA10 TRP 35 HE3 -0.01 0.10 -0.92 -0.04 7.59 6.71 2kvvA10 TRP 35 HZ2 -0.24 -0.05 -0.09 -0.04 7.44 7.02 2kvvA10 TRP 35 HZ3 -0.90 0.07 -0.10 -0.04 7.13 6.16 2kvvA10 TRP 35 HH2 -0.43 0.01 -0.06 -0.04 7.19 6.67 2kvvA10 ILE 36 H 0.36 0.18 0.21 -0.55 8.25 8.45 2kvvA10 ILE 36 HA 0.19 0.21 0.88 -0.75 4.18 4.70 2kvvA10 ILE 36 HB -0.13 -0.12 0.14 -0.04 1.89 1.73 2kvvA10 ILE 36 HG12 0.10 0.06 -0.17 -0.04 1.49 1.44 2kvvA10 ILE 36 HG13 0.14 0.08 -0.28 -0.04 1.21 1.10 2kvvA10 ILE 36 HG23 -0.03 0.06 -0.04 -0.04 0.93 0.87 2kvvA10 ILE 36 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2kvvA10 GLU 37 H -0.12 0.21 0.12 -0.55 8.60 8.26 2kvvA10 GLU 37 HA -1.12 0.18 0.48 -0.75 4.29 3.07 2kvvA10 GLU 37 HB2 -0.39 -0.04 0.08 -0.04 2.09 1.71 2kvvA10 GLU 37 HB3 -0.48 0.01 0.07 -0.04 1.99 1.55 2kvvA10 GLU 37 HG2 -0.09 -0.01 0.13 -0.04 2.34 2.34 2kvvA10 GLU 37 HG3 -0.12 0.04 -0.05 -0.04 2.34 2.16 2kvvA10 GLY 38 H -0.26 0.64 0.34 -0.55 8.43 8.61 2kvvA10 GLY 38 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2kvvA10 GLY 38 HA3 -0.06 0.15 0.71 -0.51 4.01 4.30 2kvvA10 VAL 39 H -0.12 0.21 -0.79 -0.55 8.24 6.98 2kvvA10 VAL 39 HA -0.05 0.15 0.64 -0.75 4.13 4.11 2kvvA10 VAL 39 HB -0.26 -0.08 0.12 -0.04 2.12 1.87 2kvvA10 VAL 39 HG13 -0.29 0.01 -0.09 -0.04 0.97 0.56 2kvvA10 VAL 39 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.79 2kvvA10 HIS 40 H -0.09 0.47 0.25 -0.55 8.41 8.49 2kvvA10 HIS 40 HA -0.14 0.13 0.71 -0.75 4.63 4.58 2kvvA10 HIS 40 HB2 -0.08 -0.14 0.24 -0.04 3.26 3.24 2kvvA10 HIS 40 HB3 -0.73 -0.03 0.02 -0.04 3.20 2.42 2kvvA10 HIS 40 HD2 -0.08 0.00 -0.16 -0.04 6.97 6.69 2kvvA10 HIS 40 HE1 0.09 0.04 0.06 -0.04 7.75 7.90 2kvvA10 PHE 41 H -0.06 0.34 0.12 -0.55 8.34 8.18 2kvvA10 PHE 41 HA 0.23 0.22 0.84 -0.75 4.62 5.15 2kvvA10 PHE 41 HB2 -0.24 0.07 -0.06 -0.04 3.15 2.88 2kvvA10 PHE 41 HB3 -0.22 -0.02 -0.28 -0.04 3.06 2.50 2kvvA10 PHE 41 HD2 -0.06 -0.04 -0.35 -0.04 7.28 6.79 2kvvA10 PHE 41 HE2 0.14 0.11 -0.43 -0.04 7.38 7.16 2kvvA10 PHE 41 HZ 0.12 0.07 -0.12 -0.04 7.32 7.35 2kvvA10 LYS 42 H 0.20 0.61 0.24 -0.55 8.42 8.92 2kvvA10 LYS 42 HA -0.28 -0.00 0.56 -0.75 4.32 3.83 2kvvA10 LYS 42 HB2 -0.24 0.05 -0.01 -0.04 1.87 1.63 2kvvA10 LYS 42 HB3 -0.16 0.06 -0.12 -0.04 1.79 1.53 2kvvA10 LYS 42 HG2 -1.10 0.03 -0.00 -0.04 1.46 0.35 2kvvA10 LYS 42 HG3 -0.46 -0.03 -0.11 -0.04 1.46 0.81 2kvvA10 LYS 42 HD2 -1.17 0.03 -0.10 -0.04 1.69 0.41 2kvvA10 LYS 42 HD3 -1.62 -0.01 -0.08 -0.04 1.68 -0.07 2kvvA10 LYS 42 HE2 -0.40 -0.02 -0.14 -0.04 2.99 2.39 2kvvA10 LYS 42 HE3 -0.29 0.01 -0.08 -0.04 2.99 2.59 2kvvA10 ARG 43 H -0.04 0.14 0.02 -0.55 8.46 8.03 2kvvA10 ARG 43 HA 0.11 0.14 0.43 -0.75 4.34 4.27 2kvvA10 ARG 43 HB2 0.07 -0.02 -0.07 -0.04 1.90 1.84 2kvvA10 ARG 43 HB3 0.19 0.05 -0.03 -0.04 1.80 1.97 2kvvA10 ARG 43 HG2 0.04 -0.07 0.09 -0.04 1.67 1.69 2kvvA10 ARG 43 HG3 0.01 -0.00 0.12 -0.04 1.67 1.76 2kvvA10 ARG 43 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2kvvA10 ARG 43 HD3 0.14 0.03 -0.01 -0.04 3.22 3.34 2kvvA10 VAL 44 H 0.09 0.77 0.10 -0.55 8.24 8.65 2kvvA10 VAL 44 HA -0.09 0.04 0.50 -0.75 4.13 3.82 2kvvA10 VAL 44 HB 0.18 0.09 0.17 -0.04 2.12 2.52 2kvvA10 VAL 44 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 2kvvA10 VAL 44 HG23 -0.36 0.02 -0.04 -0.04 0.95 0.52 2kvvA10 SER 45 H -0.05 0.18 0.14 -0.55 8.46 8.19 2kvvA10 SER 45 HA 0.01 0.24 0.66 -0.75 4.49 4.64 2kvvA10 SER 45 HB2 -0.03 0.25 -0.20 -0.04 3.95 3.94 2kvvA10 SER 45 HB3 -0.01 0.03 -0.30 -0.04 3.93 3.61 2kvvA10 PRO 46 HA 0.01 0.07 0.30 -0.51 4.44 4.32 2kvvA10 PRO 46 HB2 0.02 0.03 -0.02 -0.04 2.28 2.26 2kvvA10 PRO 46 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2kvvA10 PRO 46 HG2 0.01 -0.02 0.04 -0.04 2.03 2.03 2kvvA10 PRO 46 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2kvvA10 PRO 46 HD2 0.01 -0.05 0.22 -0.04 3.68 3.83 2kvvA10 PRO 46 HD3 0.03 0.33 0.30 -0.04 3.65 4.28 2kvvA10 SER 47 H -0.01 0.05 -0.57 -0.55 8.46 7.39 2kvvA10 SER 47 HA -0.01 0.15 0.75 -0.75 4.49 4.62 2kvvA10 SER 47 HB2 -0.00 0.05 -0.11 -0.04 3.95 3.85 2kvvA10 SER 47 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 2kvvA10 GLY 48 H -0.03 0.18 0.01 -0.55 8.43 8.04 2kvvA10 GLY 48 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2kvvA10 GLY 48 HA3 -0.02 0.03 0.44 -0.51 4.01 3.95 2kvvA10 GLU 49 H -0.02 0.25 0.31 -0.55 8.60 8.59 2kvvA10 GLU 49 HA -0.03 0.12 0.81 -0.75 4.29 4.43 2kvvA10 GLU 49 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 2kvvA10 GLU 49 HB3 -0.03 0.06 -0.13 -0.04 1.99 1.86 2kvvA10 GLU 49 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2kvvA10 GLU 49 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 2kvvA10 LYS 50 H -0.01 0.16 0.15 -0.55 8.42 8.16 2kvvA10 LYS 50 HA -0.00 0.05 0.31 -0.75 4.32 3.92 2kvvA10 LYS 50 HB2 -0.01 0.11 -0.26 -0.04 1.87 1.67 2kvvA10 LYS 50 HB3 -0.00 0.02 0.16 -0.04 1.79 1.93 2kvvA10 LYS 50 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 2kvvA10 LYS 50 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 2kvvA10 LYS 50 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 2kvvA10 LYS 50 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2kvvA10 LYS 50 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2kvvA10 LYS 50 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 2kvvA10 THR 51 H -0.00 -0.06 -0.52 -0.55 8.28 7.15 2kvvA10 THR 51 HA 0.00 0.16 0.49 -0.75 4.39 4.29 2kvvA10 THR 51 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 2kvvA10 THR 51 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 2kvvA10 LEU 52 H 0.01 0.17 0.11 -0.55 8.37 8.11 2kvvA10 LEU 52 HA 0.01 0.17 0.50 -0.75 4.35 4.27 2kvvA10 LEU 52 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2kvvA10 LEU 52 HB3 0.01 0.01 0.20 -0.04 1.64 1.82 2kvvA10 LEU 52 HG 0.01 0.01 0.05 -0.04 1.64 1.66 2kvvA10 LEU 52 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 2kvvA10 LEU 52 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 2kvvA10 ARG 53 H 0.01 0.06 -1.05 -0.55 8.46 6.93 2kvvA10 ARG 53 HA 0.02 0.18 0.69 -0.75 4.34 4.47 2kvvA10 ARG 53 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 2kvvA10 ARG 53 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 2kvvA10 ARG 53 HG2 0.01 -0.08 -0.50 -0.04 1.67 1.06 2kvvA10 ARG 53 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.57 2kvvA10 ARG 53 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2kvvA10 ARG 53 HD3 0.01 0.16 0.13 -0.04 3.22 3.48 2kvvA10 GLY 54 H 0.03 0.20 -0.16 -0.55 8.43 7.94 2kvvA10 GLY 54 HA2 0.04 0.14 0.20 -0.51 4.01 3.88 2kvvA10 GLY 54 HA3 0.05 0.01 0.22 -0.51 4.01 3.78 2kvvA10 THR 55 H 0.06 0.79 0.24 -0.55 8.28 8.82 2kvvA10 THR 55 HA 0.01 -0.02 0.46 -0.75 4.39 4.09 2kvvA10 THR 55 HB 0.22 0.06 0.18 -0.04 4.32 4.74 2kvvA10 THR 55 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 2kvvA10 THR 56 H -0.07 0.13 0.22 -0.55 8.28 8.00 2kvvA10 THR 56 HA 0.06 0.24 0.49 -0.75 4.39 4.43 2kvvA10 THR 56 HB -0.18 -0.06 0.16 -0.04 4.32 4.19 2kvvA10 THR 56 HG23 -0.53 -0.02 -0.26 -0.04 1.22 0.36 2kvvA10 TRP 57 H 0.18 0.55 0.39 -0.55 7.97 8.54 2kvvA10 TRP 57 HA -0.06 0.17 0.87 -0.75 4.62 4.83 2kvvA10 TRP 57 HB2 -0.33 0.03 0.10 -0.04 3.23 2.98 2kvvA10 TRP 57 HB3 0.23 -0.05 -0.04 -0.04 3.23 3.34 2kvvA10 TRP 57 HD1 -0.16 0.26 -0.08 -0.04 7.22 7.20 2kvvA10 TRP 57 HE1 -0.07 0.02 -0.12 -0.04 10.20 9.99 2kvvA10 TRP 57 HE3 0.21 -0.07 -0.53 -0.04 7.59 7.16 2kvvA10 TRP 57 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.36 2kvvA10 TRP 57 HZ3 0.10 0.07 -0.07 -0.04 7.13 7.19 2kvvA10 TRP 57 HH2 0.03 0.01 -0.03 -0.04 7.19 7.17 2kvvA10 TYR 58 H 0.40 0.55 0.30 -0.55 8.29 9.00 2kvvA10 TYR 58 HA 0.27 0.18 0.89 -0.75 4.56 5.15 2kvvA10 TYR 58 HB2 0.12 0.00 0.04 -0.04 3.06 3.17 2kvvA10 TYR 58 HB3 -0.05 0.07 -0.02 -0.04 2.98 2.95 2kvvA10 TYR 58 HD2 -0.18 0.10 -0.15 -0.04 7.15 6.89 2kvvA10 TYR 58 HE2 0.07 -0.08 -0.08 -0.04 6.85 6.72 2kvvA10 ASN 59 H 0.12 0.71 0.31 -0.55 8.53 9.13 2kvvA10 ASN 59 HA -0.37 0.25 0.76 -0.75 4.76 4.65 2kvvA10 ASN 59 HB2 -0.12 0.07 0.27 -0.04 2.88 3.06 2kvvA10 ASN 59 HB3 -0.27 -0.11 0.07 -0.04 2.79 2.43 2kvvA10 ASN 59 HD21 -1.16 0.02 -0.13 -0.04 7.03 5.72 2kvvA10 ASN 59 HD22 -0.91 -0.09 -0.02 -0.04 7.74 6.67 2kvvA10 TYR 60 H 0.02 0.67 0.34 -0.55 8.29 8.77 2kvvA10 TYR 60 HA -0.02 0.02 0.39 -0.75 4.56 4.19 2kvvA10 TYR 60 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 2kvvA10 TYR 60 HB3 -0.07 0.01 0.19 -0.04 2.98 3.07 2kvvA10 TYR 60 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 2kvvA10 TYR 60 HE2 0.00 0.03 -0.19 -0.04 6.85 6.66 2kvvA10 PRO 61 HA -0.12 0.09 0.33 -0.51 4.44 4.23 2kvvA10 PRO 61 HB2 -0.06 0.08 0.01 -0.04 2.28 2.27 2kvvA10 PRO 61 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 2kvvA10 PRO 61 HG2 -0.14 0.06 0.03 -0.04 2.03 1.94 2kvvA10 PRO 61 HG3 -0.12 0.10 0.11 -0.04 2.03 2.08 2kvvA10 PRO 61 HD2 -0.12 0.01 0.07 -0.04 3.68 3.61 2kvvA10 PRO 61 HD3 0.07 0.13 0.20 -0.04 3.65 4.01 2kvvA10 GLU 62 H -0.10 0.17 -0.48 -0.55 8.60 7.63 2kvvA10 GLU 62 HA 0.01 0.13 0.66 -0.75 4.29 4.34 2kvvA10 GLU 62 HB2 -0.04 0.08 0.20 -0.04 2.09 2.29 2kvvA10 GLU 62 HB3 0.21 -0.02 0.03 -0.04 1.99 2.17 2kvvA10 GLU 62 HG2 -0.09 -0.13 0.01 -0.04 2.34 2.09 2kvvA10 GLU 62 HG3 -0.02 0.40 0.14 -0.04 2.34 2.82 2kvvA10 ILE 63 H -0.14 0.50 0.05 -0.55 8.25 8.10 2kvvA10 ILE 63 HA -0.18 0.07 0.62 -0.75 4.18 3.93 2kvvA10 ILE 63 HB -0.15 0.09 0.15 -0.04 1.89 1.94 2kvvA10 ILE 63 HG12 -0.55 -0.03 0.01 -0.04 1.49 0.87 2kvvA10 ILE 63 HG13 -0.25 0.22 0.11 -0.04 1.21 1.24 2kvvA10 ILE 63 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2kvvA10 ILE 63 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.57 2kvvA10 ASN 64 H -0.24 0.60 0.03 -0.55 8.53 8.37 2kvvA10 ASN 64 HA -0.12 0.05 0.47 -0.75 4.76 4.41 2kvvA10 ASN 64 HB2 -0.23 0.02 0.08 -0.04 2.88 2.70 2kvvA10 ASN 64 HB3 -0.14 0.01 -0.01 -0.04 2.79 2.61 2kvvA10 ASN 64 HD21 -0.19 -0.01 -0.01 -0.04 7.03 6.77 2kvvA10 ASN 64 HD22 -0.57 0.04 -0.03 -0.04 7.74 7.14 2kvvA10 LYS 65 H -0.05 0.25 -0.54 -0.55 8.42 7.52 2kvvA10 LYS 65 HA 0.03 0.03 0.47 -0.75 4.32 4.10 2kvvA10 LYS 65 HB2 0.02 0.08 0.18 -0.04 1.87 2.11 2kvvA10 LYS 65 HB3 0.06 0.19 0.23 -0.04 1.79 2.22 2kvvA10 LYS 65 HG2 0.10 -0.00 -0.29 -0.04 1.46 1.22 2kvvA10 LYS 65 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2kvvA10 LYS 65 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 2kvvA10 LYS 65 HD3 0.10 0.01 0.03 -0.04 1.68 1.78 2kvvA10 LYS 65 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2kvvA10 LYS 65 HE3 0.10 0.00 -0.04 -0.04 2.99 3.01 2kvvA10 PHE 66 H 0.12 0.47 -0.14 -0.55 8.34 8.23 2kvvA10 PHE 66 HA 0.01 0.03 0.40 -0.75 4.62 4.30 2kvvA10 PHE 66 HB2 -0.12 0.04 0.17 -0.04 3.15 3.20 2kvvA10 PHE 66 HB3 -0.15 0.10 0.19 -0.04 3.06 3.16 2kvvA10 PHE 66 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 2kvvA10 PHE 66 HE2 -0.22 -0.00 -0.02 -0.04 7.38 7.10 2kvvA10 PHE 66 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 2kvvA10 ILE 67 H 0.06 0.58 -0.19 -0.55 8.25 8.15 2kvvA10 ILE 67 HA -0.08 0.02 0.44 -0.75 4.18 3.81 2kvvA10 ILE 67 HB -0.02 0.10 0.18 -0.04 1.89 2.11 2kvvA10 ILE 67 HG12 0.04 -0.07 -0.02 -0.04 1.49 1.40 2kvvA10 ILE 67 HG13 0.04 0.28 0.04 -0.04 1.21 1.52 2kvvA10 ILE 67 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2kvvA10 ILE 67 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2kvvA10 ARG 68 H -0.01 0.67 -0.02 -0.55 8.46 8.55 2kvvA10 ARG 68 HA -0.04 0.01 0.44 -0.75 4.34 3.99 2kvvA10 ARG 68 HB2 0.11 0.09 0.13 -0.04 1.90 2.18 2kvvA10 ARG 68 HB3 0.22 -0.03 0.04 -0.04 1.80 1.98 2kvvA10 ARG 68 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 2kvvA10 ARG 68 HG3 0.01 0.15 0.10 -0.04 1.67 1.89 2kvvA10 ARG 68 HD2 0.17 0.00 -0.02 -0.04 3.22 3.32 2kvvA10 ARG 68 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 2kvvA10 ASP 69 H -0.01 0.54 -0.31 -0.55 8.40 8.07 2kvvA10 ASP 69 HA 0.08 0.02 0.51 -0.75 4.63 4.49 2kvvA10 ASP 69 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 2kvvA10 ASP 69 HB3 -0.13 0.06 0.16 -0.04 2.70 2.74 2kvvA10 SER 70 H -0.23 0.52 -0.13 -0.55 8.46 8.07 2kvvA10 SER 70 HA -0.15 0.02 0.51 -0.75 4.49 4.12 2kvvA10 SER 70 HB2 -0.20 0.09 0.16 -0.04 3.95 3.96 2kvvA10 SER 70 HB3 -0.15 -0.09 0.06 -0.04 3.93 3.71 2kvvA10 LEU 71 H -0.07 0.31 -0.29 -0.55 8.37 7.77 2kvvA10 LEU 71 HA -0.03 0.04 0.51 -0.75 4.35 4.11 2kvvA10 LEU 71 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 2kvvA10 LEU 71 HB3 -0.08 0.02 0.18 -0.04 1.64 1.72 2kvvA10 LEU 71 HG 0.01 -0.16 -0.17 -0.04 1.64 1.27 2kvvA10 LEU 71 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2kvvA10 LEU 71 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.79 2kvvA10 GLU 72 H -0.08 0.67 0.04 -0.55 8.60 8.69 2kvvA10 GLU 72 HA 0.03 0.05 0.37 -0.75 4.29 4.00 2kvvA10 GLU 72 HB2 0.02 0.24 0.10 -0.04 2.09 2.42 2kvvA10 GLU 72 HB3 0.06 -0.12 0.05 -0.04 1.99 1.94 2kvvA10 GLU 72 HG2 0.12 -0.01 0.03 -0.04 2.34 2.44 2kvvA10 GLU 72 HG3 0.03 0.16 -0.28 -0.04 2.34 2.20 2kvvA10 HIS 73 H 0.04 0.41 -0.88 -0.55 8.41 7.44 2kvvA10 HIS 73 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 2kvvA10 HIS 73 HB2 -0.02 0.09 0.10 -0.04 3.26 3.38 2kvvA10 HIS 73 HB3 -0.04 -0.01 0.02 -0.04 3.20 3.12 2kvvA10 HIS 73 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2kvvA10 HIS 73 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2kvvA10 HIS 74 H -0.38 0.12 0.16 -0.55 8.41 7.77 2kvvA10 HIS 74 HA -0.21 -0.02 0.28 -0.75 4.63 3.93 2kvvA10 HIS 74 HB2 -0.14 -0.07 -0.25 -0.04 3.26 2.76 2kvvA10 HIS 74 HB3 -0.06 0.21 0.16 -0.04 3.20 3.46 2kvvA10 HIS 74 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.88 2kvvA10 HIS 74 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 2kvvA10 HIS 75 H -0.05 0.39 -0.28 -0.55 8.41 7.92 2kvvA10 HIS 75 HA -0.01 0.08 0.74 -0.75 4.63 4.68 2kvvA10 HIS 75 HB2 -0.01 0.13 0.21 -0.04 3.26 3.56 2kvvA10 HIS 75 HB3 0.01 -0.06 0.04 -0.04 3.20 3.14 2kvvA10 HIS 75 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 2kvvA10 HIS 75 HE1 0.00 0.12 -0.15 -0.04 7.75 7.67 2kvvA10 HIS 76 H 0.05 0.30 0.05 -0.55 8.41 8.27 2kvvA10 HIS 76 HA -0.02 0.03 0.49 -0.75 4.63 4.38 2kvvA10 HIS 76 HB2 -0.17 0.02 0.04 -0.04 3.26 3.10 2kvvA10 HIS 76 HB3 -0.07 -0.01 0.08 -0.04 3.20 3.16 2kvvA10 HIS 76 HD2 0.01 -0.05 -0.29 -0.04 6.97 6.59 2kvvA10 HIS 76 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2kvvA10 HIS 77 H -0.29 0.14 0.20 -0.55 8.41 7.93 2kvvA10 HIS 77 HA -0.07 0.17 0.81 -0.75 4.63 4.80 2kvvA10 HIS 77 HB2 -0.11 0.10 -0.02 -0.04 3.26 3.18 2kvvA10 HIS 77 HB3 -0.16 -0.02 0.07 -0.04 3.20 3.05 2kvvA10 HIS 77 HD2 -0.13 0.04 -0.01 -0.04 6.97 6.83 2kvvA10 HIS 77 HE1 -0.17 0.05 -0.02 -0.04 7.75 7.56 2kvvA10 HIS 78 H -0.82 0.19 0.05 -0.55 8.41 7.29 2kvvA10 HIS 78 HA -0.03 0.26 0.76 -0.75 4.63 4.87 2kvvA10 HIS 78 HB2 -0.04 0.01 0.06 -0.04 3.26 3.26 2kvvA10 HIS 78 HB3 -0.03 0.04 -0.06 -0.04 3.20 3.11 2kvvA10 HIS 78 HD2 -0.07 0.00 0.03 -0.04 6.97 6.88 2kvvA10 HIS 78 HE1 -0.12 0.02 0.02 -0.04 7.75 7.63