============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 9 1.040 -8.717 2.854 0.441 -99.200 -91.000 TRP6 9 1.020 -6.510 2.030 0.325 -99.200 -91.000 TYR 13 0.840 -6.883 -1.593 4.151 -99.200 -91.000 PHE 19 1.000 0.441 -10.962 -3.049 -99.200 -91.000 TYR 23 0.840 3.498 -15.127 -0.613 -99.200 -91.000 PHE 26 1.000 2.061 -5.704 -3.668 -99.200 -91.000 TRP 37 1.040 -2.758 0.374 -4.025 -99.200 -91.000 TRP6 37 1.020 -1.460 0.450 -2.057 -99.200 -91.000 HIS 39 0.900 5.367 -1.870 -10.269 -99.200 -91.000 PHE 63 1.000 4.438 -2.677 0.499 -99.200 -91.000 TRP 65 1.040 6.743 1.603 3.003 -99.200 -91.000 TRP6 65 1.020 5.064 2.575 1.659 -99.200 -91.000 HIS 69 0.900 20.672 -1.624 -1.479 -99.200 -91.000 HIS 70 0.900 26.060 6.115 -3.563 -99.200 -91.000 HIS 71 0.900 21.564 4.685 -8.756 -99.200 -91.000 HIS 72 0.900 27.966 -0.443 -7.935 -99.200 -91.000 HIS 73 0.900 27.207 8.157 -11.025 -99.200 -91.000 HIS 74 0.900 31.483 7.839 -5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA8 MET 1 HA -0.01 -0.11 0.23 -0.75 4.52 3.88 2ktaA8 MET 1 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 2ktaA8 MET 1 HB3 -0.01 0.05 0.02 -0.04 2.03 2.04 2ktaA8 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 2ktaA8 MET 1 HG3 -0.01 0.01 -0.02 -0.04 2.56 2.50 2ktaA8 MET 1 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2ktaA8 ASN 2 H -0.01 0.08 0.10 -0.55 8.53 8.16 2ktaA8 ASN 2 HA -0.01 0.13 0.42 -0.75 4.76 4.55 2ktaA8 ASN 2 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.91 2ktaA8 ASN 2 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.78 2ktaA8 ASN 2 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2ktaA8 ASN 2 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2ktaA8 GLN 3 H -0.00 -0.00 -0.13 -0.55 8.47 7.79 2ktaA8 GLN 3 HA 0.00 0.11 0.61 -0.75 4.36 4.32 2ktaA8 GLN 3 HB2 0.00 -0.03 0.02 -0.04 2.15 2.11 2ktaA8 GLN 3 HB3 0.00 -0.03 0.00 -0.04 2.02 1.96 2ktaA8 GLN 3 HG2 0.01 0.32 -0.12 -0.04 2.40 2.57 2ktaA8 GLN 3 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 2ktaA8 GLN 3 HE21 0.01 0.19 0.02 -0.04 6.97 7.15 2ktaA8 GLN 3 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 2ktaA8 ASN 4 H 0.01 0.12 0.17 -0.55 8.53 8.28 2ktaA8 ASN 4 HA 0.01 0.17 0.82 -0.75 4.76 5.01 2ktaA8 ASN 4 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2ktaA8 ASN 4 HB3 0.02 -0.04 0.04 -0.04 2.79 2.76 2ktaA8 ASN 4 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 2ktaA8 ASN 4 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68 2ktaA8 LEU 5 H 0.02 0.21 0.10 -0.55 8.37 8.16 2ktaA8 LEU 5 HA 0.02 0.13 0.65 -0.75 4.35 4.39 2ktaA8 LEU 5 HB2 0.01 0.08 -0.43 -0.04 1.64 1.27 2ktaA8 LEU 5 HB3 0.02 -0.00 -0.22 -0.04 1.64 1.39 2ktaA8 LEU 5 HG 0.02 0.10 -0.04 -0.04 1.64 1.68 2ktaA8 LEU 5 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2ktaA8 LEU 5 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 2ktaA8 GLN 6 H 0.02 0.19 0.09 -0.55 8.47 8.23 2ktaA8 GLN 6 HA 0.04 -0.03 0.63 -0.75 4.36 4.25 2ktaA8 GLN 6 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 2ktaA8 GLN 6 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2ktaA8 GLN 6 HG2 0.02 0.00 0.05 -0.04 2.40 2.44 2ktaA8 GLN 6 HG3 0.02 -0.00 0.09 -0.04 2.39 2.45 2ktaA8 GLN 6 HE21 0.02 -0.01 0.05 -0.04 6.97 6.98 2ktaA8 GLN 6 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2ktaA8 GLY 7 H 0.07 0.01 0.29 -0.55 8.43 8.25 2ktaA8 GLY 7 HA2 0.11 -0.02 0.39 -0.51 4.01 3.98 2ktaA8 GLY 7 HA3 0.06 0.31 0.92 -0.51 4.01 4.79 2ktaA8 GLU 8 H 0.12 0.05 0.27 -0.55 8.60 8.49 2ktaA8 GLU 8 HA 0.05 0.20 0.56 -0.75 4.29 4.36 2ktaA8 GLU 8 HB2 0.07 0.19 0.18 -0.04 2.09 2.49 2ktaA8 GLU 8 HB3 0.12 0.00 0.11 -0.04 1.99 2.18 2ktaA8 GLU 8 HG2 0.08 -0.06 0.06 -0.04 2.34 2.38 2ktaA8 GLU 8 HG3 0.04 0.04 0.15 -0.04 2.34 2.52 2ktaA8 TRP 9 H 0.29 0.05 -0.11 -0.55 7.97 7.66 2ktaA8 TRP 9 HA 0.08 0.10 0.44 -0.75 4.62 4.50 2ktaA8 TRP 9 HB2 0.07 0.05 0.10 -0.04 3.23 3.41 2ktaA8 TRP 9 HB3 0.03 -0.03 0.08 -0.04 3.23 3.27 2ktaA8 TRP 9 HD1 -0.03 0.01 -0.07 -0.04 7.22 7.10 2ktaA8 TRP 9 HE1 -0.17 0.04 -0.07 -0.04 10.20 9.96 2ktaA8 TRP 9 HE3 0.23 -0.03 0.04 -0.04 7.59 7.79 2ktaA8 TRP 9 HZ2 -0.20 0.03 -0.04 -0.04 7.44 7.18 2ktaA8 TRP 9 HZ3 0.36 0.03 -0.06 -0.04 7.13 7.41 2ktaA8 TRP 9 HH2 0.30 0.05 -0.04 -0.04 7.19 7.45 2ktaA8 MET 10 H 0.06 0.15 -0.24 -0.55 8.47 7.89 2ktaA8 MET 10 HA -0.41 0.08 0.34 -0.75 4.52 3.77 2ktaA8 MET 10 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 2ktaA8 MET 10 HB3 -0.04 0.13 0.05 -0.04 2.03 2.13 2ktaA8 MET 10 HG2 -0.03 0.05 -0.03 -0.04 2.63 2.58 2ktaA8 MET 10 HG3 -0.08 0.01 -0.13 -0.04 2.56 2.32 2ktaA8 MET 10 HE3 -0.12 -0.01 0.04 -0.04 2.10 1.97 2ktaA8 LYS 11 H -0.05 0.10 -0.43 -0.55 8.42 7.49 2ktaA8 LYS 11 HA -0.08 0.10 0.40 -0.75 4.32 3.99 2ktaA8 LYS 11 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 2ktaA8 LYS 11 HB3 -0.02 0.05 0.20 -0.04 1.79 1.97 2ktaA8 LYS 11 HG2 -0.06 -0.06 -0.11 -0.04 1.46 1.19 2ktaA8 LYS 11 HG3 -0.04 0.05 0.04 -0.04 1.46 1.46 2ktaA8 LYS 11 HD2 -0.02 0.16 -0.01 -0.04 1.69 1.78 2ktaA8 LYS 11 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2ktaA8 LYS 11 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.95 2ktaA8 LYS 11 HE3 -0.03 -0.06 -0.06 -0.04 2.99 2.80 2ktaA8 ASN 12 H -0.07 0.72 0.07 -0.55 8.53 8.70 2ktaA8 ASN 12 HA -0.17 -0.01 0.39 -0.75 4.76 4.21 2ktaA8 ASN 12 HB2 -0.02 0.08 0.12 -0.04 2.88 3.02 2ktaA8 ASN 12 HB3 -0.32 -0.05 -0.00 -0.04 2.79 2.38 2ktaA8 ASN 12 HD21 0.29 -0.02 -0.07 -0.04 7.03 7.20 2ktaA8 ASN 12 HD22 0.14 -0.02 -0.03 -0.04 7.74 7.80 2ktaA8 TYR 13 H -0.42 0.57 -0.36 -0.55 8.29 7.54 2ktaA8 TYR 13 HA -0.72 -0.01 0.43 -0.75 4.56 3.51 2ktaA8 TYR 13 HB2 -1.73 0.05 0.06 -0.04 3.06 1.39 2ktaA8 TYR 13 HB3 -0.68 0.15 0.11 -0.04 2.98 2.52 2ktaA8 TYR 13 HD2 -0.47 0.00 -0.03 -0.04 7.15 6.61 2ktaA8 TYR 13 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 2ktaA8 GLU 14 H -0.23 0.45 -0.19 -0.55 8.60 8.08 2ktaA8 GLU 14 HA -0.29 0.03 0.42 -0.75 4.29 3.70 2ktaA8 GLU 14 HB2 -0.13 0.17 0.21 -0.04 2.09 2.30 2ktaA8 GLU 14 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.85 2ktaA8 GLU 14 HG2 -0.12 0.30 0.17 -0.04 2.34 2.65 2ktaA8 GLU 14 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.22 2ktaA8 GLU 15 H -0.19 0.41 -0.14 -0.55 8.60 8.13 2ktaA8 GLU 15 HA -0.08 0.06 0.50 -0.75 4.29 4.02 2ktaA8 GLU 15 HB2 -0.18 0.07 0.19 -0.04 2.09 2.13 2ktaA8 GLU 15 HB3 -0.14 -0.08 -0.04 -0.04 1.99 1.70 2ktaA8 GLU 15 HG2 -0.10 -0.11 0.02 -0.04 2.34 2.11 2ktaA8 GLU 15 HG3 -0.06 0.01 0.05 -0.04 2.34 2.30 2ktaA8 LEU 16 H -0.31 0.67 -0.12 -0.55 8.37 8.07 2ktaA8 LEU 16 HA -0.11 -0.06 0.29 -0.75 4.35 3.72 2ktaA8 LEU 16 HB2 -0.59 0.02 0.09 -0.04 1.64 1.12 2ktaA8 LEU 16 HB3 -0.48 0.12 0.19 -0.04 1.64 1.43 2ktaA8 LEU 16 HG -0.29 0.03 -0.25 -0.04 1.64 1.10 2ktaA8 LEU 16 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.41 2ktaA8 LEU 16 HD23 -0.41 -0.01 -0.09 -0.04 0.89 0.35 2ktaA8 LYS 17 H -0.44 0.73 -0.08 -0.55 8.42 8.09 2ktaA8 LYS 17 HA -0.26 0.02 0.34 -0.75 4.32 3.68 2ktaA8 LYS 17 HB2 -0.30 0.08 0.15 -0.04 1.87 1.75 2ktaA8 LYS 17 HB3 -0.25 -0.01 0.00 -0.04 1.79 1.49 2ktaA8 LYS 17 HG2 -0.64 -0.04 0.01 -0.04 1.46 0.75 2ktaA8 LYS 17 HG3 -1.06 0.19 0.10 -0.04 1.46 0.65 2ktaA8 LYS 17 HD2 -0.99 -0.09 -0.13 -0.04 1.69 0.44 2ktaA8 LYS 17 HD3 -0.45 -0.01 -0.05 -0.04 1.68 1.13 2ktaA8 LYS 17 HE2 -0.21 0.03 -0.01 -0.04 2.99 2.76 2ktaA8 LYS 17 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.70 2ktaA8 SER 18 H -0.15 0.41 -0.21 -0.55 8.46 7.97 2ktaA8 SER 18 HA -0.09 0.05 0.38 -0.75 4.49 4.07 2ktaA8 SER 18 HB2 -0.07 0.05 0.16 -0.04 3.95 4.04 2ktaA8 SER 18 HB3 -0.00 0.06 0.17 -0.04 3.93 4.12 2ktaA8 PHE 19 H 0.09 0.60 -0.10 -0.55 8.34 8.37 2ktaA8 PHE 19 HA 0.02 0.02 0.31 -0.75 4.62 4.21 2ktaA8 PHE 19 HB2 0.03 0.09 0.10 -0.04 3.15 3.32 2ktaA8 PHE 19 HB3 0.02 -0.01 0.03 -0.04 3.06 3.06 2ktaA8 PHE 19 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 2ktaA8 PHE 19 HE2 0.12 -0.01 0.15 -0.04 7.38 7.59 2ktaA8 PHE 19 HZ 0.03 -0.06 0.06 -0.04 7.32 7.30 2ktaA8 VAL 20 H 0.02 0.74 -0.01 -0.55 8.24 8.43 2ktaA8 VAL 20 HA -0.05 -0.12 0.46 -0.75 4.13 3.67 2ktaA8 VAL 20 HB -0.07 0.11 0.00 -0.04 2.12 2.12 2ktaA8 VAL 20 HG13 0.04 0.06 -0.41 -0.04 0.97 0.62 2ktaA8 VAL 20 HG23 -0.10 -0.03 -0.09 -0.04 0.95 0.69 2ktaA8 ARG 21 H -0.09 0.46 -0.19 -0.55 8.46 8.08 2ktaA8 ARG 21 HA -0.09 0.14 0.45 -0.75 4.34 4.08 2ktaA8 ARG 21 HB2 -0.09 0.05 0.18 -0.04 1.90 2.00 2ktaA8 ARG 21 HB3 -0.11 0.07 0.16 -0.04 1.80 1.87 2ktaA8 ARG 21 HG2 -0.08 0.02 0.12 -0.04 1.67 1.68 2ktaA8 ARG 21 HG3 -0.08 -0.09 0.03 -0.04 1.67 1.49 2ktaA8 ARG 21 HD2 -0.11 -0.03 -0.08 -0.04 3.22 2.96 2ktaA8 ARG 21 HD3 -0.13 0.07 -0.27 -0.04 3.22 2.85 2ktaA8 LYS 22 H -0.21 0.18 -0.56 -0.55 8.42 7.28 2ktaA8 LYS 22 HA -0.38 0.05 0.59 -0.75 4.32 3.82 2ktaA8 LYS 22 HB2 -0.43 0.11 0.29 -0.04 1.87 1.80 2ktaA8 LYS 22 HB3 -1.27 -0.06 0.09 -0.04 1.79 0.51 2ktaA8 LYS 22 HG2 -0.29 -0.10 0.03 -0.04 1.46 1.07 2ktaA8 LYS 22 HG3 -0.43 -0.04 0.05 -0.04 1.46 1.00 2ktaA8 LYS 22 HD2 -0.21 -0.01 -0.10 -0.04 1.69 1.34 2ktaA8 LYS 22 HD3 -0.17 0.51 0.10 -0.04 1.68 2.07 2ktaA8 LYS 22 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.82 2ktaA8 LYS 22 HE3 -0.09 -0.06 -0.02 -0.04 2.99 2.78 2ktaA8 TYR 23 H -0.30 0.56 0.26 -0.55 8.29 8.26 2ktaA8 TYR 23 HA -0.15 0.19 0.74 -0.75 4.56 4.59 2ktaA8 TYR 23 HB2 -0.34 0.15 0.18 -0.04 3.06 3.01 2ktaA8 TYR 23 HB3 -0.15 -0.06 0.16 -0.04 2.98 2.89 2ktaA8 TYR 23 HD2 -0.58 0.05 0.07 -0.04 7.15 6.65 2ktaA8 TYR 23 HE2 -0.22 -0.02 0.01 -0.04 6.85 6.57 2ktaA8 ARG 24 H -0.11 0.39 0.06 -0.55 8.46 8.25 2ktaA8 ARG 24 HA -0.05 0.20 0.37 -0.75 4.34 4.11 2ktaA8 ARG 24 HB2 -0.06 0.09 0.04 -0.04 1.90 1.92 2ktaA8 ARG 24 HB3 -0.08 0.03 0.28 -0.04 1.80 1.99 2ktaA8 ARG 24 HG2 -0.07 -0.04 -0.32 -0.04 1.67 1.19 2ktaA8 ARG 24 HG3 -0.05 -0.12 -0.02 -0.04 1.67 1.44 2ktaA8 ARG 24 HD2 -0.04 0.23 0.16 -0.04 3.22 3.53 2ktaA8 ARG 24 HD3 -0.07 0.44 0.08 -0.04 3.22 3.64 2ktaA8 ARG 25 H -0.05 0.17 -0.48 -0.55 8.46 7.54 2ktaA8 ARG 25 HA -0.19 0.02 0.43 -0.75 4.34 3.84 2ktaA8 ARG 25 HB2 -0.07 -0.11 0.04 -0.04 1.90 1.71 2ktaA8 ARG 25 HB3 -0.20 0.20 -0.11 -0.04 1.80 1.65 2ktaA8 ARG 25 HG2 -0.03 0.40 -0.19 -0.04 1.67 1.81 2ktaA8 ARG 25 HG3 0.01 -0.13 -0.41 -0.04 1.67 1.11 2ktaA8 ARG 25 HD2 -0.01 -0.03 -0.15 -0.04 3.22 2.99 2ktaA8 ARG 25 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.05 2ktaA8 PHE 26 H 0.02 0.21 0.01 -0.55 8.34 8.02 2ktaA8 PHE 26 HA 0.56 0.20 0.88 -0.75 4.62 5.51 2ktaA8 PHE 26 HB2 0.05 0.06 0.18 -0.04 3.15 3.40 2ktaA8 PHE 26 HB3 -0.01 -0.11 0.05 -0.04 3.06 2.95 2ktaA8 PHE 26 HD2 -0.18 0.04 -0.04 -0.04 7.28 7.06 2ktaA8 PHE 26 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 2ktaA8 PHE 26 HZ -0.15 -0.00 -0.07 -0.04 7.32 7.06 2ktaA8 PRO 27 HA 0.06 0.11 0.27 -0.51 4.44 4.38 2ktaA8 PRO 27 HB2 -0.05 0.05 -0.02 -0.04 2.28 2.21 2ktaA8 PRO 27 HB3 -0.03 0.09 0.05 -0.04 2.02 2.09 2ktaA8 PRO 27 HG2 -0.15 -0.09 0.12 -0.04 2.03 1.87 2ktaA8 PRO 27 HG3 -0.36 0.13 0.06 -0.04 2.03 1.82 2ktaA8 PRO 27 HD2 0.32 0.04 0.22 -0.04 3.68 4.22 2ktaA8 PRO 27 HD3 0.06 0.32 -0.21 -0.04 3.65 3.78 2ktaA8 LYS 28 H 0.08 0.09 -0.03 -0.55 8.42 8.01 2ktaA8 LYS 28 HA 0.03 0.12 0.43 -0.75 4.32 4.15 2ktaA8 LYS 28 HB2 0.06 0.01 0.05 -0.04 1.87 1.95 2ktaA8 LYS 28 HB3 0.03 0.03 0.02 -0.04 1.79 1.82 2ktaA8 LYS 28 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 2ktaA8 LYS 28 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.39 2ktaA8 LYS 28 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2ktaA8 LYS 28 HD3 -0.04 0.01 0.01 -0.04 1.68 1.61 2ktaA8 LYS 28 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 2ktaA8 LYS 28 HE3 0.07 0.05 -0.01 -0.04 2.99 3.06 2ktaA8 SER 29 H 0.13 -0.09 -0.35 -0.55 8.46 7.60 2ktaA8 SER 29 HA 0.02 -0.05 0.25 -0.75 4.49 3.97 2ktaA8 SER 29 HB2 0.10 0.16 -0.14 -0.04 3.95 4.02 2ktaA8 SER 29 HB3 0.07 0.26 0.26 -0.04 3.93 4.48 2ktaA8 THR 30 H 0.02 0.18 0.12 -0.55 8.28 8.06 2ktaA8 THR 30 HA 0.00 0.04 0.26 -0.75 4.39 3.94 2ktaA8 THR 30 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 2ktaA8 THR 30 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2ktaA8 GLU 31 H -0.08 -0.03 -1.02 -0.55 8.60 6.92 2ktaA8 GLU 31 HA -0.08 0.15 0.61 -0.75 4.29 4.21 2ktaA8 GLU 31 HB2 -0.29 -0.03 -0.01 -0.04 2.09 1.72 2ktaA8 GLU 31 HB3 -0.27 -0.18 -0.08 -0.04 1.99 1.42 2ktaA8 GLU 31 HG2 -0.54 0.02 -0.02 -0.04 2.34 1.76 2ktaA8 GLU 31 HG3 -0.16 0.05 0.02 -0.04 2.34 2.21 2ktaA8 GLY 32 H -0.07 0.20 0.14 -0.55 8.43 8.16 2ktaA8 GLY 32 HA2 -0.03 0.15 0.22 -0.51 4.01 3.84 2ktaA8 GLY 32 HA3 -0.04 0.07 0.36 -0.51 4.01 3.90 2ktaA8 ASN 33 H -0.07 0.14 0.03 -0.55 8.53 8.08 2ktaA8 ASN 33 HA 0.00 0.15 0.39 -0.75 4.76 4.56 2ktaA8 ASN 33 HB2 -0.01 0.02 0.04 -0.04 2.88 2.88 2ktaA8 ASN 33 HB3 -0.03 0.07 0.09 -0.04 2.79 2.89 2ktaA8 ASN 33 HD21 -0.09 -0.01 -0.01 -0.04 7.03 6.88 2ktaA8 ASN 33 HD22 -0.13 0.05 0.01 -0.04 7.74 7.63 2ktaA8 LEU 34 H -0.19 0.07 -0.19 -0.55 8.37 7.51 2ktaA8 LEU 34 HA -0.19 0.10 0.31 -0.75 4.35 3.82 2ktaA8 LEU 34 HB2 -0.51 -0.02 -0.03 -0.04 1.64 1.04 2ktaA8 LEU 34 HB3 -0.85 0.07 -0.04 -0.04 1.64 0.77 2ktaA8 LEU 34 HG -0.23 -0.08 -0.01 -0.04 1.64 1.27 2ktaA8 LEU 34 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 2ktaA8 LEU 34 HD23 -0.28 0.02 -0.06 -0.04 0.89 0.53 2ktaA8 GLY 35 H -0.27 0.27 -0.38 -0.55 8.43 7.50 2ktaA8 GLY 35 HA2 -0.46 0.02 0.40 -0.51 4.01 3.46 2ktaA8 GLY 35 HA3 -0.19 0.17 0.29 -0.51 4.01 3.77 2ktaA8 GLY 36 H -0.07 0.34 -0.31 -0.55 8.43 7.85 2ktaA8 GLY 36 HA2 0.08 0.11 0.58 -0.51 4.01 4.26 2ktaA8 GLY 36 HA3 0.03 0.10 0.27 -0.51 4.01 3.91 2ktaA8 TRP 37 H 0.08 0.25 -0.28 -0.55 7.97 7.47 2ktaA8 TRP 37 HA -0.02 0.02 0.38 -0.75 4.62 4.24 2ktaA8 TRP 37 HB2 -0.10 0.20 0.16 -0.04 3.23 3.45 2ktaA8 TRP 37 HB3 -0.20 0.05 0.17 -0.04 3.23 3.22 2ktaA8 TRP 37 HD1 0.10 -0.00 -0.01 -0.04 7.22 7.27 2ktaA8 TRP 37 HE1 0.37 -0.04 -0.04 -0.04 10.20 10.45 2ktaA8 TRP 37 HE3 -0.05 0.04 -0.19 -0.04 7.59 7.35 2ktaA8 TRP 37 HZ2 0.40 -0.03 -0.06 -0.04 7.44 7.71 2ktaA8 TRP 37 HZ3 -0.32 0.05 -0.10 -0.04 7.13 6.72 2ktaA8 TRP 37 HH2 0.15 0.02 -0.09 -0.04 7.19 7.23 2ktaA8 CYS 38 H -0.01 0.58 -0.06 -0.55 8.50 8.46 2ktaA8 CYS 38 HA 0.08 0.03 0.38 -0.75 4.58 4.31 2ktaA8 CYS 38 HB2 0.30 0.06 0.02 -0.04 2.97 3.30 2ktaA8 CYS 38 HB3 0.49 -0.01 0.09 -0.04 2.97 3.50 2ktaA8 HIS 39 H -0.10 0.28 -0.32 -0.55 8.41 7.72 2ktaA8 HIS 39 HA 0.05 0.06 0.36 -0.75 4.63 4.35 2ktaA8 HIS 39 HB2 -0.01 0.06 0.19 -0.04 3.26 3.46 2ktaA8 HIS 39 HB3 0.00 -0.03 0.05 -0.04 3.20 3.19 2ktaA8 HIS 39 HD2 0.07 -0.00 -0.00 -0.04 6.97 6.99 2ktaA8 HIS 39 HE1 0.02 -0.08 0.04 -0.04 7.75 7.68 2ktaA8 THR 40 H -0.02 0.44 -0.37 -0.55 8.28 7.78 2ktaA8 THR 40 HA -0.02 0.09 0.67 -0.75 4.39 4.38 2ktaA8 THR 40 HB -0.18 0.06 0.15 -0.04 4.32 4.31 2ktaA8 THR 40 HG23 -0.08 -0.03 -0.02 -0.04 1.22 1.05 2ktaA8 GLN 41 H -0.24 0.59 0.02 -0.55 8.47 8.29 2ktaA8 GLN 41 HA -0.21 -0.02 0.41 -0.75 4.36 3.80 2ktaA8 GLN 41 HB2 -0.51 0.18 0.19 -0.04 2.15 1.97 2ktaA8 GLN 41 HB3 -0.07 -0.01 -0.02 -0.04 2.02 1.88 2ktaA8 GLN 41 HG2 -1.59 -0.02 -0.03 -0.04 2.40 0.72 2ktaA8 GLN 41 HG3 -0.39 -0.06 0.03 -0.04 2.39 1.93 2ktaA8 GLN 41 HE21 -2.78 0.00 0.00 -0.04 6.97 4.15 2ktaA8 GLN 41 HE22 -0.88 -0.06 0.02 -0.04 7.69 6.72 2ktaA8 ARG 42 H 0.05 0.55 -0.22 -0.55 8.46 8.29 2ktaA8 ARG 42 HA 0.20 0.04 0.43 -0.75 4.34 4.25 2ktaA8 ARG 42 HB2 0.19 0.10 0.13 -0.04 1.90 2.28 2ktaA8 ARG 42 HB3 0.11 0.11 0.06 -0.04 1.80 2.04 2ktaA8 ARG 42 HG2 0.13 0.01 0.01 -0.04 1.67 1.78 2ktaA8 ARG 42 HG3 0.09 -0.05 -0.14 -0.04 1.67 1.53 2ktaA8 ARG 42 HD2 0.16 -0.11 0.15 -0.04 3.22 3.39 2ktaA8 ARG 42 HD3 0.23 0.10 0.09 -0.04 3.22 3.59 2ktaA8 LYS 43 H 0.02 0.32 -0.45 -0.55 8.42 7.74 2ktaA8 LYS 43 HA 0.01 0.06 0.42 -0.75 4.32 4.06 2ktaA8 LYS 43 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 2ktaA8 LYS 43 HB3 -0.02 0.24 0.17 -0.04 1.79 2.13 2ktaA8 LYS 43 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.36 2ktaA8 LYS 43 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2ktaA8 LYS 43 HD2 -0.04 0.00 -0.31 -0.04 1.69 1.30 2ktaA8 LYS 43 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 2ktaA8 LYS 43 HE2 -0.03 0.14 0.08 -0.04 2.99 3.14 2ktaA8 LYS 43 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 2ktaA8 MET 44 H -0.04 0.30 -0.14 -0.55 8.47 8.05 2ktaA8 MET 44 HA -0.05 0.06 0.43 -0.75 4.52 4.21 2ktaA8 MET 44 HB2 -0.06 0.12 0.10 -0.04 2.15 2.27 2ktaA8 MET 44 HB3 -0.07 -0.05 -0.05 -0.04 2.03 1.82 2ktaA8 MET 44 HG2 -0.11 0.18 0.13 -0.04 2.63 2.79 2ktaA8 MET 44 HG3 -0.14 -0.06 0.01 -0.04 2.56 2.32 2ktaA8 MET 44 HE3 -0.09 0.04 -0.04 -0.04 2.10 1.96 2ktaA8 ARG 45 H -0.01 0.55 -0.23 -0.55 8.46 8.22 2ktaA8 ARG 45 HA -0.10 -0.03 0.44 -0.75 4.34 3.89 2ktaA8 ARG 45 HB2 -0.04 0.02 0.09 -0.04 1.90 1.93 2ktaA8 ARG 45 HB3 -0.01 0.14 0.15 -0.04 1.80 2.04 2ktaA8 ARG 45 HG2 -0.35 -0.05 0.03 -0.04 1.67 1.25 2ktaA8 ARG 45 HG3 -0.54 0.01 -0.01 -0.04 1.67 1.09 2ktaA8 ARG 45 HD2 -0.18 0.01 -0.08 -0.04 3.22 2.93 2ktaA8 ARG 45 HD3 -0.10 0.08 -0.49 -0.04 3.22 2.66 2ktaA8 LYS 46 H -0.01 0.57 0.01 -0.55 8.42 8.44 2ktaA8 LYS 46 HA -0.03 0.05 0.43 -0.75 4.32 4.02 2ktaA8 LYS 46 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 2ktaA8 LYS 46 HB3 0.01 0.02 0.15 -0.04 1.79 1.94 2ktaA8 LYS 46 HG2 0.01 0.08 0.25 -0.04 1.46 1.75 2ktaA8 LYS 46 HG3 -0.01 0.09 -0.09 -0.04 1.46 1.40 2ktaA8 LYS 46 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2ktaA8 LYS 46 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2ktaA8 LYS 46 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 2ktaA8 LYS 46 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2ktaA8 GLN 47 H -0.03 0.23 -0.64 -0.55 8.47 7.48 2ktaA8 GLN 47 HA -0.02 0.11 0.63 -0.75 4.36 4.33 2ktaA8 GLN 47 HB2 -0.03 0.13 0.16 -0.04 2.15 2.37 2ktaA8 GLN 47 HB3 -0.03 -0.07 0.09 -0.04 2.02 1.97 2ktaA8 GLN 47 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 2ktaA8 GLN 47 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 2ktaA8 GLN 47 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2ktaA8 GLN 47 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 2ktaA8 GLY 48 H -0.05 0.40 -0.53 -0.55 8.43 7.71 2ktaA8 GLY 48 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 2ktaA8 GLY 48 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 2ktaA8 LYS 49 H -0.05 0.45 -0.14 -0.55 8.42 8.13 2ktaA8 LYS 49 HA -0.04 0.21 0.92 -0.75 4.32 4.66 2ktaA8 LYS 49 HB2 -0.04 -0.09 0.10 -0.04 1.87 1.79 2ktaA8 LYS 49 HB3 -0.04 0.09 -0.08 -0.04 1.79 1.73 2ktaA8 LYS 49 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.33 2ktaA8 LYS 49 HG3 -0.04 0.12 -0.05 -0.04 1.46 1.45 2ktaA8 LYS 49 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.50 2ktaA8 LYS 49 HD3 -0.06 0.01 -0.44 -0.04 1.68 1.15 2ktaA8 LYS 49 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.82 2ktaA8 LYS 49 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 2ktaA8 LEU 50 H -0.06 0.14 -0.07 -0.55 8.37 7.84 2ktaA8 LEU 50 HA -0.06 0.05 0.52 -0.75 4.35 4.10 2ktaA8 LEU 50 HB2 -0.08 0.01 -0.16 -0.04 1.64 1.37 2ktaA8 LEU 50 HB3 -0.08 0.03 -0.15 -0.04 1.64 1.40 2ktaA8 LEU 50 HG -0.06 -0.03 0.02 -0.04 1.64 1.53 2ktaA8 LEU 50 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2ktaA8 LEU 50 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 2ktaA8 PRO 51 HA -0.03 0.18 0.47 -0.51 4.44 4.55 2ktaA8 PRO 51 HB2 -0.02 -0.24 0.04 -0.04 2.28 2.03 2ktaA8 PRO 51 HB3 -0.05 0.15 0.13 -0.04 2.02 2.22 2ktaA8 PRO 51 HG2 -0.03 -0.17 0.12 -0.04 2.03 1.91 2ktaA8 PRO 51 HG3 -0.11 0.10 0.10 -0.04 2.03 2.08 2ktaA8 PRO 51 HD2 -0.05 0.05 0.22 -0.04 3.68 3.86 2ktaA8 PRO 51 HD3 -0.08 0.27 0.24 -0.04 3.65 4.04 2ktaA8 ASN 52 H -0.00 0.21 0.17 -0.55 8.53 8.36 2ktaA8 ASN 52 HA 0.01 0.17 0.30 -0.75 4.76 4.49 2ktaA8 ASN 52 HB2 -0.00 0.10 0.10 -0.04 2.88 3.04 2ktaA8 ASN 52 HB3 0.01 -0.03 0.11 -0.04 2.79 2.84 2ktaA8 ASN 52 HD21 0.04 -0.04 -0.24 -0.04 7.03 6.74 2ktaA8 ASN 52 HD22 0.04 0.04 -0.08 -0.04 7.74 7.69 2ktaA8 ASP 53 H 0.03 0.04 -0.20 -0.55 8.40 7.72 2ktaA8 ASP 53 HA 0.08 0.15 0.29 -0.75 4.63 4.40 2ktaA8 ASP 53 HB2 0.04 -0.06 0.07 -0.04 2.71 2.72 2ktaA8 ASP 53 HB3 0.07 0.08 0.01 -0.04 2.70 2.81 2ktaA8 ARG 54 H 0.07 0.07 -0.17 -0.55 8.46 7.88 2ktaA8 ARG 54 HA 0.27 0.07 0.36 -0.75 4.34 4.29 2ktaA8 ARG 54 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 2ktaA8 ARG 54 HB3 0.08 0.10 0.11 -0.04 1.80 2.05 2ktaA8 ARG 54 HG2 0.18 0.05 -0.09 -0.04 1.67 1.77 2ktaA8 ARG 54 HG3 0.45 -0.02 -0.24 -0.04 1.67 1.82 2ktaA8 ARG 54 HD2 0.43 0.02 -0.05 -0.04 3.22 3.59 2ktaA8 ARG 54 HD3 0.29 -0.02 -0.02 -0.04 3.22 3.43 2ktaA8 ARG 55 H 0.18 0.44 -0.22 -0.55 8.46 8.30 2ktaA8 ARG 55 HA 0.74 0.03 0.29 -0.75 4.34 4.65 2ktaA8 ARG 55 HB2 0.10 0.01 0.01 -0.04 1.90 1.98 2ktaA8 ARG 55 HB3 0.11 -0.00 0.00 -0.04 1.80 1.87 2ktaA8 ARG 55 HG2 -0.04 0.03 -0.15 -0.04 1.67 1.47 2ktaA8 ARG 55 HG3 0.09 -0.01 0.04 -0.04 1.67 1.74 2ktaA8 ARG 55 HD2 0.10 0.07 -0.29 -0.04 3.22 3.05 2ktaA8 ARG 55 HD3 -0.02 -0.03 -0.15 -0.04 3.22 2.99 2ktaA8 LEU 56 H 0.19 0.27 -0.57 -0.55 8.37 7.72 2ktaA8 LEU 56 HA 0.19 0.07 0.57 -0.75 4.35 4.42 2ktaA8 LEU 56 HB2 0.11 0.08 0.12 -0.04 1.64 1.91 2ktaA8 LEU 56 HB3 0.13 0.11 0.20 -0.04 1.64 2.03 2ktaA8 LEU 56 HG 0.11 -0.02 -0.18 -0.04 1.64 1.51 2ktaA8 LEU 56 HD13 0.09 -0.01 0.03 -0.04 0.93 1.01 2ktaA8 LEU 56 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 2ktaA8 LEU 57 H 0.23 0.52 -0.06 -0.55 8.37 8.52 2ktaA8 LEU 57 HA 0.20 0.04 0.45 -0.75 4.35 4.27 2ktaA8 LEU 57 HB2 0.37 0.14 0.18 -0.04 1.64 2.29 2ktaA8 LEU 57 HB3 0.41 -0.04 0.03 -0.04 1.64 1.99 2ktaA8 LEU 57 HG 0.21 0.43 0.07 -0.04 1.64 2.30 2ktaA8 LEU 57 HD13 0.15 -0.04 -0.05 -0.04 0.93 0.95 2ktaA8 LEU 57 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 2ktaA8 LEU 58 H 0.33 0.47 -0.19 -0.55 8.37 8.43 2ktaA8 LEU 58 HA 0.10 0.03 0.34 -0.75 4.35 4.07 2ktaA8 LEU 58 HB2 0.45 0.10 0.09 -0.04 1.64 2.24 2ktaA8 LEU 58 HB3 0.02 0.03 -0.09 -0.04 1.64 1.56 2ktaA8 LEU 58 HG -0.22 -0.01 -0.08 -0.04 1.64 1.30 2ktaA8 LEU 58 HD13 -0.48 -0.01 -0.08 -0.04 0.93 0.33 2ktaA8 LEU 58 HD23 0.52 -0.01 -0.10 -0.04 0.89 1.25 2ktaA8 ASP 59 H 0.33 0.38 -0.29 -0.55 8.40 8.27 2ktaA8 ASP 59 HA 0.23 0.08 0.46 -0.75 4.63 4.65 2ktaA8 ASP 59 HB2 0.37 0.04 0.15 -0.04 2.71 3.22 2ktaA8 ASP 59 HB3 0.21 0.07 0.16 -0.04 2.70 3.10 2ktaA8 LYS 60 H 0.16 0.48 -0.26 -0.55 8.42 8.25 2ktaA8 LYS 60 HA 0.08 0.03 0.43 -0.75 4.32 4.10 2ktaA8 LYS 60 HB2 0.12 0.12 0.22 -0.04 1.87 2.29 2ktaA8 LYS 60 HB3 0.08 -0.02 -0.03 -0.04 1.79 1.78 2ktaA8 LYS 60 HG2 0.08 -0.07 -0.00 -0.04 1.46 1.43 2ktaA8 LYS 60 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 2ktaA8 LYS 60 HD2 0.08 0.00 -0.04 -0.04 1.69 1.69 2ktaA8 LYS 60 HD3 0.10 0.08 -0.01 -0.04 1.68 1.81 2ktaA8 LYS 60 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.97 2ktaA8 LYS 60 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 2ktaA8 ILE 61 H 0.08 0.40 -0.20 -0.55 8.25 7.98 2ktaA8 ILE 61 HA 0.00 0.11 0.61 -0.75 4.18 4.14 2ktaA8 ILE 61 HB -0.04 -0.01 0.04 -0.04 1.89 1.83 2ktaA8 ILE 61 HG12 0.05 0.26 0.17 -0.04 1.49 1.94 2ktaA8 ILE 61 HG13 0.03 0.05 -0.16 -0.04 1.21 1.09 2ktaA8 ILE 61 HG23 -0.06 -0.02 0.00 -0.04 0.93 0.81 2ktaA8 ILE 61 HD13 -0.10 -0.05 -0.15 -0.04 0.88 0.53 2ktaA8 GLY 62 H 0.08 0.09 -0.68 -0.55 8.43 7.37 2ktaA8 GLY 62 HA2 0.05 0.06 0.25 -0.51 4.01 3.86 2ktaA8 GLY 62 HA3 0.01 0.08 0.42 -0.51 4.01 4.02 2ktaA8 PHE 63 H 0.13 0.59 0.10 -0.55 8.34 8.62 2ktaA8 PHE 63 HA -0.17 0.21 0.60 -0.75 4.62 4.51 2ktaA8 PHE 63 HB2 -0.18 -0.04 -0.03 -0.04 3.15 2.87 2ktaA8 PHE 63 HB3 -0.31 -0.12 -0.10 -0.04 3.06 2.50 2ktaA8 PHE 63 HD2 -0.95 -0.04 -0.25 -0.04 7.28 6.00 2ktaA8 PHE 63 HE2 -0.66 -0.12 -0.08 -0.04 7.38 6.49 2ktaA8 PHE 63 HZ 0.08 -0.07 -0.01 -0.04 7.32 7.28 2ktaA8 VAL 64 H -0.72 0.58 0.30 -0.55 8.24 7.85 2ktaA8 VAL 64 HA -0.22 0.06 0.80 -0.75 4.13 4.01 2ktaA8 VAL 64 HB -0.36 0.09 0.20 -0.04 2.12 2.01 2ktaA8 VAL 64 HG13 -0.11 -0.03 -0.12 -0.04 0.97 0.67 2ktaA8 VAL 64 HG23 -0.12 0.04 0.02 -0.04 0.95 0.85 2ktaA8 TRP 65 H 0.10 0.16 0.14 -0.55 7.97 7.82 2ktaA8 TRP 65 HA -0.05 0.11 0.54 -0.75 4.62 4.47 2ktaA8 TRP 65 HB2 0.02 -0.04 0.02 -0.04 3.23 3.19 2ktaA8 TRP 65 HB3 0.07 0.04 0.01 -0.04 3.23 3.31 2ktaA8 TRP 65 HD1 0.07 0.03 0.02 -0.04 7.22 7.30 2ktaA8 TRP 65 HE1 0.19 0.05 -0.03 -0.04 10.20 10.36 2ktaA8 TRP 65 HE3 0.21 0.04 -0.01 -0.04 7.59 7.79 2ktaA8 TRP 65 HZ2 0.21 -0.02 0.05 -0.04 7.44 7.65 2ktaA8 TRP 65 HZ3 0.10 -0.03 -0.11 -0.04 7.13 7.05 2ktaA8 TRP 65 HH2 0.12 -0.08 -0.09 -0.04 7.19 7.10 2ktaA8 SER 66 H 0.07 -0.06 -0.12 -0.55 8.46 7.81 2ktaA8 SER 66 HA 0.03 -0.05 0.33 -0.75 4.49 4.04 2ktaA8 SER 66 HB2 0.05 0.24 0.12 -0.04 3.95 4.32 2ktaA8 SER 66 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 2ktaA8 LEU 67 H 0.04 0.11 0.08 -0.55 8.37 8.06 2ktaA8 LEU 67 HA 0.05 0.18 0.85 -0.75 4.35 4.68 2ktaA8 LEU 67 HB2 0.06 -0.03 -0.00 -0.04 1.64 1.63 2ktaA8 LEU 67 HB3 0.09 -0.03 0.07 -0.04 1.64 1.73 2ktaA8 LEU 67 HG 0.07 0.19 -0.21 -0.04 1.64 1.66 2ktaA8 LEU 67 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2ktaA8 LEU 67 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 2ktaA8 GLU 68 H 0.02 0.14 0.13 -0.55 8.60 8.35 2ktaA8 GLU 68 HA -0.10 0.02 0.47 -0.75 4.29 3.92 2ktaA8 GLU 68 HB2 0.00 -0.01 0.14 -0.04 2.09 2.17 2ktaA8 GLU 68 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 2ktaA8 GLU 68 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 2ktaA8 GLU 68 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 2ktaA8 HIS 69 H -0.12 0.06 0.16 -0.55 8.41 7.96 2ktaA8 HIS 69 HA -0.02 0.11 0.44 -0.75 4.63 4.40 2ktaA8 HIS 69 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2ktaA8 HIS 69 HB3 -0.01 -0.09 0.18 -0.04 3.20 3.24 2ktaA8 HIS 69 HD2 0.00 0.04 -0.21 -0.04 6.97 6.76 2ktaA8 HIS 69 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2ktaA8 HIS 70 H 0.10 0.06 0.14 -0.55 8.41 8.17 2ktaA8 HIS 70 HA -0.15 0.10 0.51 -0.75 4.63 4.34 2ktaA8 HIS 70 HB2 -0.09 -0.02 0.13 -0.04 3.26 3.23 2ktaA8 HIS 70 HB3 -0.14 -0.01 0.02 -0.04 3.20 3.02 2ktaA8 HIS 70 HD2 -0.07 -0.01 0.03 -0.04 6.97 6.88 2ktaA8 HIS 70 HE1 -0.46 0.05 0.08 -0.04 7.75 7.38 2ktaA8 HIS 71 H -0.39 0.13 0.19 -0.55 8.41 7.80 2ktaA8 HIS 71 HA 0.16 0.17 0.78 -0.75 4.63 4.98 2ktaA8 HIS 71 HB2 0.01 0.03 0.08 -0.04 3.26 3.35 2ktaA8 HIS 71 HB3 0.19 -0.02 0.00 -0.04 3.20 3.33 2ktaA8 HIS 71 HD2 0.09 -0.02 -0.03 -0.04 6.97 6.97 2ktaA8 HIS 71 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 2ktaA8 HIS 72 H 0.45 0.15 0.07 -0.55 8.41 8.54 2ktaA8 HIS 72 HA 0.14 0.12 0.34 -0.75 4.63 4.47 2ktaA8 HIS 72 HB2 0.11 -0.01 0.21 -0.04 3.26 3.54 2ktaA8 HIS 72 HB3 0.10 0.00 0.13 -0.04 3.20 3.39 2ktaA8 HIS 72 HD2 0.12 -0.01 0.07 -0.04 6.97 7.11 2ktaA8 HIS 72 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 2ktaA8 HIS 73 H 0.06 0.66 0.17 -0.55 8.41 8.76 2ktaA8 HIS 73 HA 0.12 -0.02 0.25 -0.75 4.63 4.22 2ktaA8 HIS 73 HB2 0.06 -0.06 0.11 -0.04 3.26 3.33 2ktaA8 HIS 73 HB3 0.07 0.22 0.06 -0.04 3.20 3.51 2ktaA8 HIS 73 HD2 0.06 -0.14 -0.37 -0.04 6.97 6.48 2ktaA8 HIS 73 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.62 2ktaA8 HIS 74 H 0.19 0.10 0.04 -0.55 8.41 8.19 2ktaA8 HIS 74 HA -0.11 0.28 0.75 -0.75 4.63 4.80 2ktaA8 HIS 74 HB2 0.01 -0.01 0.06 -0.04 3.26 3.29 2ktaA8 HIS 74 HB3 -0.00 0.03 0.07 -0.04 3.20 3.26 2ktaA8 HIS 74 HD2 -0.00 -0.00 0.02 -0.04 6.97 6.94 2ktaA8 HIS 74 HE1 -0.09 -0.00 -0.06 -0.04 7.75 7.55