============================================================================= 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 -6.860 3.724 1.206 -99.200 -91.000 TRP6 9 1.020 -5.339 1.980 1.704 -99.200 -91.000 TYR 13 0.840 -5.752 -2.206 4.754 -99.200 -91.000 PHE 19 1.000 0.976 -10.376 -3.129 -99.200 -91.000 TYR 23 0.840 1.754 -14.698 -2.402 -99.200 -91.000 PHE 26 1.000 2.933 -5.281 -3.759 -99.200 -91.000 TRP 37 1.040 -3.015 0.768 -4.349 -99.200 -91.000 TRP6 37 1.020 -2.496 0.102 -2.145 -99.200 -91.000 HIS 39 0.900 5.175 -1.066 -10.960 -99.200 -91.000 PHE 63 1.000 4.794 -2.649 1.070 -99.200 -91.000 TRP 65 1.040 6.281 2.097 4.796 -99.200 -91.000 TRP6 65 1.020 5.439 2.775 2.700 -99.200 -91.000 HIS 69 0.900 16.269 0.541 11.774 -99.200 -91.000 HIS 70 0.900 17.833 8.478 11.578 -99.200 -91.000 HIS 71 0.900 11.618 5.649 17.555 -99.200 -91.000 HIS 72 0.900 8.720 13.254 11.385 -99.200 -91.000 HIS 73 0.900 10.397 14.649 19.639 -99.200 -91.000 HIS 74 0.900 8.172 20.509 15.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA11 MET 1 HA -0.01 -0.14 0.24 -0.75 4.52 3.86 2ktaA11 MET 1 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 2ktaA11 MET 1 HB3 -0.01 0.00 0.05 -0.04 2.03 2.03 2ktaA11 MET 1 HG2 -0.01 -0.05 -0.04 -0.04 2.63 2.49 2ktaA11 MET 1 HG3 -0.01 0.16 -0.27 -0.04 2.56 2.40 2ktaA11 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 2ktaA11 ASN 2 H -0.01 0.02 0.10 -0.55 8.53 8.10 2ktaA11 ASN 2 HA -0.00 0.20 0.71 -0.75 4.76 4.91 2ktaA11 ASN 2 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 2ktaA11 ASN 2 HB3 -0.00 0.04 0.05 -0.04 2.79 2.84 2ktaA11 ASN 2 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 2ktaA11 ASN 2 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.60 2ktaA11 GLN 3 H -0.00 0.25 0.21 -0.55 8.47 8.38 2ktaA11 GLN 3 HA -0.01 0.09 0.64 -0.75 4.36 4.33 2ktaA11 GLN 3 HB2 0.00 0.00 0.09 -0.04 2.15 2.20 2ktaA11 GLN 3 HB3 -0.00 0.10 -0.12 -0.04 2.02 1.95 2ktaA11 GLN 3 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.32 2ktaA11 GLN 3 HG3 0.00 -0.01 -0.18 -0.04 2.39 2.16 2ktaA11 GLN 3 HE21 0.00 0.02 -0.10 -0.04 6.97 6.86 2ktaA11 GLN 3 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2ktaA11 ASN 4 H 0.00 0.16 0.12 -0.55 8.53 8.27 2ktaA11 ASN 4 HA 0.01 0.25 0.91 -0.75 4.76 5.18 2ktaA11 ASN 4 HB2 0.02 -0.13 -0.14 -0.04 2.88 2.59 2ktaA11 ASN 4 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 2ktaA11 ASN 4 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2ktaA11 ASN 4 HD22 0.01 0.03 -0.08 -0.04 7.74 7.65 2ktaA11 LEU 5 H 0.02 0.17 0.16 -0.55 8.37 8.17 2ktaA11 LEU 5 HA 0.02 0.16 0.64 -0.75 4.35 4.40 2ktaA11 LEU 5 HB2 0.02 -0.03 0.15 -0.04 1.64 1.75 2ktaA11 LEU 5 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 2ktaA11 LEU 5 HG 0.01 -0.04 0.11 -0.04 1.64 1.69 2ktaA11 LEU 5 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2ktaA11 LEU 5 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 2ktaA11 GLN 6 H 0.03 0.22 0.10 -0.55 8.47 8.27 2ktaA11 GLN 6 HA 0.06 0.05 0.38 -0.75 4.36 4.09 2ktaA11 GLN 6 HB2 0.07 -0.07 0.11 -0.04 2.15 2.23 2ktaA11 GLN 6 HB3 0.05 0.24 -0.02 -0.04 2.02 2.25 2ktaA11 GLN 6 HG2 0.04 -0.05 -0.14 -0.04 2.40 2.21 2ktaA11 GLN 6 HG3 0.05 -0.00 -0.19 -0.04 2.39 2.20 2ktaA11 GLN 6 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 2ktaA11 GLN 6 HE22 0.04 0.04 -0.02 -0.04 7.69 7.71 2ktaA11 GLY 7 H 0.12 0.15 0.18 -0.55 8.43 8.34 2ktaA11 GLY 7 HA2 0.13 0.04 0.37 -0.51 4.01 4.04 2ktaA11 GLY 7 HA3 0.07 0.33 0.84 -0.51 4.01 4.74 2ktaA11 GLU 8 H 0.08 0.10 -0.05 -0.55 8.60 8.19 2ktaA11 GLU 8 HA 0.03 0.18 0.53 -0.75 4.29 4.27 2ktaA11 GLU 8 HB2 -0.04 0.06 0.06 -0.04 2.09 2.12 2ktaA11 GLU 8 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2ktaA11 GLU 8 HG2 -0.02 -0.00 -0.24 -0.04 2.34 2.03 2ktaA11 GLU 8 HG3 -0.03 0.12 -0.05 -0.04 2.34 2.34 2ktaA11 TRP 9 H 0.25 -0.01 -0.20 -0.55 7.97 7.47 2ktaA11 TRP 9 HA -0.00 0.12 0.37 -0.75 4.62 4.36 2ktaA11 TRP 9 HB2 0.07 -0.06 0.11 -0.04 3.23 3.31 2ktaA11 TRP 9 HB3 0.09 0.07 -0.01 -0.04 3.23 3.34 2ktaA11 TRP 9 HD1 0.10 0.00 0.02 -0.04 7.22 7.31 2ktaA11 TRP 9 HE1 0.12 -0.02 -0.00 -0.04 10.20 10.26 2ktaA11 TRP 9 HE3 0.07 -0.12 -0.00 -0.04 7.59 7.49 2ktaA11 TRP 9 HZ2 0.14 -0.07 0.04 -0.04 7.44 7.51 2ktaA11 TRP 9 HZ3 -0.41 0.01 -0.06 -0.04 7.13 6.63 2ktaA11 TRP 9 HH2 0.06 0.10 -0.05 -0.04 7.19 7.25 2ktaA11 MET 10 H 0.27 0.16 -0.29 -0.55 8.47 8.06 2ktaA11 MET 10 HA 0.19 0.08 0.30 -0.75 4.52 4.33 2ktaA11 MET 10 HB2 0.07 0.13 0.08 -0.04 2.15 2.39 2ktaA11 MET 10 HB3 0.03 0.05 0.04 -0.04 2.03 2.11 2ktaA11 MET 10 HG2 0.02 0.08 0.04 -0.04 2.63 2.73 2ktaA11 MET 10 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 2ktaA11 MET 10 HE3 0.03 0.03 0.01 -0.04 2.10 2.13 2ktaA11 LYS 11 H 0.08 0.13 -0.39 -0.55 8.42 7.69 2ktaA11 LYS 11 HA 0.01 0.10 0.45 -0.75 4.32 4.13 2ktaA11 LYS 11 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2ktaA11 LYS 11 HB3 -0.03 0.06 0.14 -0.04 1.79 1.91 2ktaA11 LYS 11 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2ktaA11 LYS 11 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 2ktaA11 LYS 11 HD2 -0.06 -0.04 -0.35 -0.04 1.69 1.20 2ktaA11 LYS 11 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 2ktaA11 LYS 11 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.88 2ktaA11 LYS 11 HE3 -0.10 0.02 -0.09 -0.04 2.99 2.79 2ktaA11 ASN 12 H -0.09 0.81 0.04 -0.55 8.53 8.74 2ktaA11 ASN 12 HA -0.34 -0.01 0.42 -0.75 4.76 4.08 2ktaA11 ASN 12 HB2 -0.67 0.06 0.12 -0.04 2.88 2.35 2ktaA11 ASN 12 HB3 -1.66 -0.03 -0.01 -0.04 2.79 1.05 2ktaA11 ASN 12 HD21 -1.70 0.01 -0.05 -0.04 7.03 5.26 2ktaA11 ASN 12 HD22 -0.36 0.01 -0.04 -0.04 7.74 7.31 2ktaA11 TYR 13 H 0.20 0.63 -0.24 -0.55 8.29 8.34 2ktaA11 TYR 13 HA 0.16 0.02 0.36 -0.75 4.56 4.35 2ktaA11 TYR 13 HB2 0.47 0.12 0.05 -0.04 3.06 3.67 2ktaA11 TYR 13 HB3 0.10 0.08 0.13 -0.04 2.98 3.25 2ktaA11 TYR 13 HD2 -0.16 -0.10 -0.12 -0.04 7.15 6.73 2ktaA11 TYR 13 HE2 -0.10 -0.00 -0.03 -0.04 6.85 6.68 2ktaA11 GLU 14 H 0.14 0.54 -0.08 -0.55 8.60 8.65 2ktaA11 GLU 14 HA 0.09 0.03 0.33 -0.75 4.29 3.98 2ktaA11 GLU 14 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 2ktaA11 GLU 14 HB3 0.00 0.04 0.15 -0.04 1.99 2.13 2ktaA11 GLU 14 HG2 0.03 0.16 0.25 -0.04 2.34 2.74 2ktaA11 GLU 14 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 2ktaA11 GLU 15 H 0.01 0.34 -0.44 -0.55 8.60 7.97 2ktaA11 GLU 15 HA 0.05 0.07 0.51 -0.75 4.29 4.17 2ktaA11 GLU 15 HB2 -0.11 0.17 0.14 -0.04 2.09 2.25 2ktaA11 GLU 15 HB3 -0.02 -0.13 0.06 -0.04 1.99 1.86 2ktaA11 GLU 15 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2ktaA11 GLU 15 HG3 -0.05 0.47 0.14 -0.04 2.34 2.86 2ktaA11 LEU 16 H 0.03 0.45 -0.20 -0.55 8.37 8.10 2ktaA11 LEU 16 HA 0.06 0.03 0.49 -0.75 4.35 4.17 2ktaA11 LEU 16 HB2 -0.07 0.02 0.09 -0.04 1.64 1.64 2ktaA11 LEU 16 HB3 0.06 0.10 0.12 -0.04 1.64 1.88 2ktaA11 LEU 16 HG 0.26 -0.00 -0.03 -0.04 1.64 1.82 2ktaA11 LEU 16 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 2ktaA11 LEU 16 HD23 -0.28 -0.04 0.02 -0.04 0.89 0.55 2ktaA11 LYS 17 H 0.21 0.84 0.13 -0.55 8.42 9.05 2ktaA11 LYS 17 HA 0.21 0.07 0.43 -0.75 4.32 4.27 2ktaA11 LYS 17 HB2 0.45 0.01 0.04 -0.04 1.87 2.32 2ktaA11 LYS 17 HB3 0.16 -0.01 0.12 -0.04 1.79 2.01 2ktaA11 LYS 17 HG2 0.08 0.03 -0.20 -0.04 1.46 1.32 2ktaA11 LYS 17 HG3 0.17 0.02 0.02 -0.04 1.46 1.63 2ktaA11 LYS 17 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.47 2ktaA11 LYS 17 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 2ktaA11 LYS 17 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2ktaA11 LYS 17 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 2ktaA11 SER 18 H 0.12 0.43 -0.21 -0.55 8.46 8.25 2ktaA11 SER 18 HA 0.06 0.08 0.43 -0.75 4.49 4.31 2ktaA11 SER 18 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 2ktaA11 SER 18 HB3 0.11 0.07 0.07 -0.04 3.93 4.14 2ktaA11 PHE 19 H 0.24 0.12 -0.62 -0.55 8.34 7.53 2ktaA11 PHE 19 HA 0.23 0.06 0.50 -0.75 4.62 4.66 2ktaA11 PHE 19 HB2 0.05 0.20 0.21 -0.04 3.15 3.57 2ktaA11 PHE 19 HB3 -0.03 0.04 0.20 -0.04 3.06 3.23 2ktaA11 PHE 19 HD2 -0.10 0.02 -0.19 -0.04 7.28 6.97 2ktaA11 PHE 19 HE2 -0.24 0.05 -0.10 -0.04 7.38 7.05 2ktaA11 PHE 19 HZ -0.25 -0.04 -0.01 -0.04 7.32 6.98 2ktaA11 VAL 20 H 0.22 0.91 0.10 -0.55 8.24 8.92 2ktaA11 VAL 20 HA 0.11 -0.13 0.37 -0.75 4.13 3.73 2ktaA11 VAL 20 HB 0.14 -0.05 0.06 -0.04 2.12 2.24 2ktaA11 VAL 20 HG13 0.13 0.05 0.01 -0.04 0.97 1.12 2ktaA11 VAL 20 HG23 0.11 -0.04 -0.18 -0.04 0.95 0.79 2ktaA11 ARG 21 H 0.06 0.35 -0.32 -0.55 8.46 8.00 2ktaA11 ARG 21 HA 0.00 0.14 0.54 -0.75 4.34 4.27 2ktaA11 ARG 21 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 2ktaA11 ARG 21 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 2ktaA11 ARG 21 HG2 0.03 -0.10 0.01 -0.04 1.67 1.57 2ktaA11 ARG 21 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 2ktaA11 ARG 21 HD2 -0.06 0.08 -0.48 -0.04 3.22 2.72 2ktaA11 ARG 21 HD3 -0.02 -0.07 -0.07 -0.04 3.22 3.02 2ktaA11 LYS 22 H -0.08 0.17 -0.51 -0.55 8.42 7.45 2ktaA11 LYS 22 HA -0.21 0.13 0.76 -0.75 4.32 4.24 2ktaA11 LYS 22 HB2 -0.21 0.04 0.12 -0.04 1.87 1.78 2ktaA11 LYS 22 HB3 -0.49 -0.00 0.24 -0.04 1.79 1.49 2ktaA11 LYS 22 HG2 -0.93 0.01 -0.15 -0.04 1.46 0.35 2ktaA11 LYS 22 HG3 -0.34 -0.03 0.04 -0.04 1.46 1.10 2ktaA11 LYS 22 HD2 -0.21 -0.01 0.02 -0.04 1.69 1.44 2ktaA11 LYS 22 HD3 -0.67 -0.03 0.00 -0.04 1.68 0.94 2ktaA11 LYS 22 HE2 -0.21 -0.00 0.00 -0.04 2.99 2.73 2ktaA11 LYS 22 HE3 -0.13 -0.05 -0.00 -0.04 2.99 2.76 2ktaA11 TYR 23 H -0.21 0.68 0.22 -0.55 8.29 8.43 2ktaA11 TYR 23 HA -0.17 0.09 0.54 -0.75 4.56 4.26 2ktaA11 TYR 23 HB2 -0.66 0.07 -0.02 -0.04 3.06 2.40 2ktaA11 TYR 23 HB3 -0.25 -0.01 0.02 -0.04 2.98 2.70 2ktaA11 TYR 23 HD2 -0.74 0.09 0.08 -0.04 7.15 6.54 2ktaA11 TYR 23 HE2 -0.20 -0.03 0.00 -0.04 6.85 6.59 2ktaA11 ARG 24 H -0.04 0.07 -0.20 -0.55 8.46 7.74 2ktaA11 ARG 24 HA -0.01 0.21 0.48 -0.75 4.34 4.26 2ktaA11 ARG 24 HB2 -0.02 0.18 0.25 -0.04 1.90 2.27 2ktaA11 ARG 24 HB3 -0.03 -0.08 0.12 -0.04 1.80 1.77 2ktaA11 ARG 24 HG2 -0.05 0.03 -0.40 -0.04 1.67 1.21 2ktaA11 ARG 24 HG3 -0.03 -0.09 -0.05 -0.04 1.67 1.45 2ktaA11 ARG 24 HD2 -0.01 0.48 0.17 -0.04 3.22 3.81 2ktaA11 ARG 24 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.12 2ktaA11 ARG 25 H 0.03 0.02 0.09 -0.55 8.46 8.05 2ktaA11 ARG 25 HA -0.00 -0.09 0.27 -0.75 4.34 3.77 2ktaA11 ARG 25 HB2 -0.10 0.37 0.12 -0.04 1.90 2.25 2ktaA11 ARG 25 HB3 -0.10 -0.03 0.17 -0.04 1.80 1.80 2ktaA11 ARG 25 HG2 -0.59 0.05 0.04 -0.04 1.67 1.12 2ktaA11 ARG 25 HG3 -0.97 -0.10 0.08 -0.04 1.67 0.63 2ktaA11 ARG 25 HD2 -0.35 -0.23 0.20 -0.04 3.22 2.80 2ktaA11 ARG 25 HD3 -0.14 -0.06 -0.10 -0.04 3.22 2.88 2ktaA11 PHE 26 H 0.19 0.06 0.06 -0.55 8.34 8.10 2ktaA11 PHE 26 HA 0.46 0.07 0.52 -0.75 4.62 4.92 2ktaA11 PHE 26 HB2 0.06 0.09 0.01 -0.04 3.15 3.27 2ktaA11 PHE 26 HB3 0.04 -0.13 -0.12 -0.04 3.06 2.81 2ktaA11 PHE 26 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.18 2ktaA11 PHE 26 HE2 -0.22 -0.08 -0.09 -0.04 7.38 6.95 2ktaA11 PHE 26 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.23 2ktaA11 PRO 27 HA 0.10 0.22 0.55 -0.51 4.44 4.79 2ktaA11 PRO 27 HB2 0.07 0.00 -0.04 -0.04 2.28 2.27 2ktaA11 PRO 27 HB3 0.07 0.12 0.07 -0.04 2.02 2.24 2ktaA11 PRO 27 HG2 0.13 -0.13 0.00 -0.04 2.03 1.99 2ktaA11 PRO 27 HG3 0.05 0.07 0.03 -0.04 2.03 2.14 2ktaA11 PRO 27 HD2 0.42 -0.08 0.14 -0.04 3.68 4.12 2ktaA11 PRO 27 HD3 0.27 0.30 0.11 -0.04 3.65 4.29 2ktaA11 LYS 28 H 0.17 0.00 -0.29 -0.55 8.42 7.75 2ktaA11 LYS 28 HA 0.04 0.15 0.30 -0.75 4.32 4.06 2ktaA11 LYS 28 HB2 0.04 0.25 -0.15 -0.04 1.87 1.98 2ktaA11 LYS 28 HB3 0.04 -0.29 0.01 -0.04 1.79 1.51 2ktaA11 LYS 28 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.43 2ktaA11 LYS 28 HG3 0.03 0.01 -0.12 -0.04 1.46 1.34 2ktaA11 LYS 28 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2ktaA11 LYS 28 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 2ktaA11 LYS 28 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2ktaA11 LYS 28 HE3 0.03 0.26 0.14 -0.04 2.99 3.38 2ktaA11 SER 29 H 0.04 0.19 -0.08 -0.55 8.46 8.07 2ktaA11 SER 29 HA -0.05 -0.12 0.44 -0.75 4.49 4.01 2ktaA11 SER 29 HB2 0.12 0.01 0.09 -0.04 3.95 4.14 2ktaA11 SER 29 HB3 -0.10 0.26 0.24 -0.04 3.93 4.28 2ktaA11 THR 30 H 0.02 -0.16 0.21 -0.55 8.28 7.79 2ktaA11 THR 30 HA 0.01 0.20 0.61 -0.75 4.39 4.46 2ktaA11 THR 30 HB 0.03 0.11 -0.17 -0.04 4.32 4.25 2ktaA11 THR 30 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 2ktaA11 GLU 31 H 0.00 -0.27 0.18 -0.55 8.60 7.97 2ktaA11 GLU 31 HA 0.02 0.30 0.76 -0.75 4.29 4.62 2ktaA11 GLU 31 HB2 -0.01 -0.19 0.20 -0.04 2.09 2.05 2ktaA11 GLU 31 HB3 0.05 0.13 0.07 -0.04 1.99 2.20 2ktaA11 GLU 31 HG2 -0.06 -0.16 -0.11 -0.04 2.34 1.97 2ktaA11 GLU 31 HG3 -0.32 0.09 -0.03 -0.04 2.34 2.05 2ktaA11 GLY 32 H 0.00 0.11 0.12 -0.55 8.43 8.12 2ktaA11 GLY 32 HA2 -0.00 0.25 0.35 -0.51 4.01 4.10 2ktaA11 GLY 32 HA3 -0.00 0.01 0.45 -0.51 4.01 3.95 2ktaA11 ASN 33 H -0.02 0.20 0.16 -0.55 8.53 8.32 2ktaA11 ASN 33 HA -0.01 0.15 0.34 -0.75 4.76 4.49 2ktaA11 ASN 33 HB2 -0.05 0.09 0.13 -0.04 2.88 3.02 2ktaA11 ASN 33 HB3 -0.08 -0.01 0.12 -0.04 2.79 2.78 2ktaA11 ASN 33 HD21 -0.06 0.00 0.00 -0.04 7.03 6.93 2ktaA11 ASN 33 HD22 -0.03 0.07 0.04 -0.04 7.74 7.78 2ktaA11 LEU 34 H -0.03 0.07 -0.27 -0.55 8.37 7.59 2ktaA11 LEU 34 HA 0.15 0.08 0.31 -0.75 4.35 4.14 2ktaA11 LEU 34 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 2ktaA11 LEU 34 HB3 0.37 0.08 -0.04 -0.04 1.64 2.01 2ktaA11 LEU 34 HG -0.07 -0.10 -0.00 -0.04 1.64 1.43 2ktaA11 LEU 34 HD13 -0.24 0.05 -0.17 -0.04 0.93 0.53 2ktaA11 LEU 34 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 2ktaA11 GLY 35 H -0.02 0.21 -0.54 -0.55 8.43 7.53 2ktaA11 GLY 35 HA2 -0.19 0.03 0.34 -0.51 4.01 3.68 2ktaA11 GLY 35 HA3 -0.03 0.18 0.21 -0.51 4.01 3.85 2ktaA11 GLY 36 H 0.02 0.27 -0.30 -0.55 8.43 7.87 2ktaA11 GLY 36 HA2 0.06 0.13 0.64 -0.51 4.01 4.34 2ktaA11 GLY 36 HA3 0.03 0.08 0.29 -0.51 4.01 3.90 2ktaA11 TRP 37 H 0.16 0.58 0.02 -0.55 7.97 8.19 2ktaA11 TRP 37 HA -0.12 0.00 0.34 -0.75 4.62 4.08 2ktaA11 TRP 37 HB2 -0.11 0.08 0.05 -0.04 3.23 3.21 2ktaA11 TRP 37 HB3 -0.12 0.06 0.09 -0.04 3.23 3.21 2ktaA11 TRP 37 HD1 -0.18 0.01 0.01 -0.04 7.22 7.02 2ktaA11 TRP 37 HE1 -0.47 -0.04 -0.03 -0.04 10.20 9.62 2ktaA11 TRP 37 HE3 -0.07 0.02 -0.09 -0.04 7.59 7.41 2ktaA11 TRP 37 HZ2 -1.62 -0.05 -0.04 -0.04 7.44 5.69 2ktaA11 TRP 37 HZ3 -0.20 0.03 -0.07 -0.04 7.13 6.85 2ktaA11 TRP 37 HH2 -0.39 0.02 -0.07 -0.04 7.19 6.71 2ktaA11 CYS 38 H -0.11 0.61 -0.21 -0.55 8.50 8.24 2ktaA11 CYS 38 HA -0.39 0.03 0.42 -0.75 4.58 3.89 2ktaA11 CYS 38 HB2 -0.99 -0.02 0.08 -0.04 2.97 2.00 2ktaA11 CYS 38 HB3 -0.67 0.12 0.08 -0.04 2.97 2.46 2ktaA11 HIS 39 H -0.10 0.25 -0.36 -0.55 8.41 7.64 2ktaA11 HIS 39 HA -0.12 0.07 0.38 -0.75 4.63 4.20 2ktaA11 HIS 39 HB2 -0.10 0.09 0.25 -0.04 3.26 3.46 2ktaA11 HIS 39 HB3 -0.08 -0.04 0.02 -0.04 3.20 3.06 2ktaA11 HIS 39 HD2 -0.06 -0.03 0.03 -0.04 6.97 6.86 2ktaA11 HIS 39 HE1 -0.09 -0.04 0.01 -0.04 7.75 7.59 2ktaA11 THR 40 H -0.06 0.60 -0.09 -0.55 8.28 8.19 2ktaA11 THR 40 HA -0.05 0.08 0.48 -0.75 4.39 4.14 2ktaA11 THR 40 HB -0.15 0.04 0.11 -0.04 4.32 4.27 2ktaA11 THR 40 HG23 -0.06 -0.02 -0.02 -0.04 1.22 1.08 2ktaA11 GLN 41 H -0.30 0.52 -0.13 -0.55 8.47 8.01 2ktaA11 GLN 41 HA -0.20 -0.02 0.41 -0.75 4.36 3.80 2ktaA11 GLN 41 HB2 -0.59 0.23 0.15 -0.04 2.15 1.89 2ktaA11 GLN 41 HB3 -0.31 -0.01 0.01 -0.04 2.02 1.67 2ktaA11 GLN 41 HG2 -1.05 -0.00 0.00 -0.04 2.40 1.31 2ktaA11 GLN 41 HG3 -0.37 -0.06 0.02 -0.04 2.39 1.94 2ktaA11 GLN 41 HE21 -1.56 0.08 0.07 -0.04 6.97 5.53 2ktaA11 GLN 41 HE22 -0.33 -0.06 0.01 -0.04 7.69 7.27 2ktaA11 ARG 42 H -0.15 0.33 -0.48 -0.55 8.46 7.61 2ktaA11 ARG 42 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2ktaA11 ARG 42 HB2 -0.12 0.12 0.14 -0.04 1.90 2.00 2ktaA11 ARG 42 HB3 -0.06 0.24 0.14 -0.04 1.80 2.09 2ktaA11 ARG 42 HG2 -0.03 -0.00 0.00 -0.04 1.67 1.59 2ktaA11 ARG 42 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 2ktaA11 ARG 42 HD2 0.01 -0.06 0.12 -0.04 3.22 3.25 2ktaA11 ARG 42 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2ktaA11 LYS 43 H -0.06 0.36 -0.37 -0.55 8.42 7.79 2ktaA11 LYS 43 HA -0.02 0.09 0.44 -0.75 4.32 4.07 2ktaA11 LYS 43 HB2 -0.03 0.05 0.13 -0.04 1.87 1.99 2ktaA11 LYS 43 HB3 -0.05 0.20 0.21 -0.04 1.79 2.12 2ktaA11 LYS 43 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.17 2ktaA11 LYS 43 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 2ktaA11 LYS 43 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2ktaA11 LYS 43 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2ktaA11 LYS 43 HE2 -0.03 0.10 0.09 -0.04 2.99 3.11 2ktaA11 LYS 43 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 2ktaA11 MET 44 H -0.07 0.32 -0.04 -0.55 8.47 8.13 2ktaA11 MET 44 HA -0.04 0.06 0.30 -0.75 4.52 4.08 2ktaA11 MET 44 HB2 -0.09 0.07 0.00 -0.04 2.15 2.10 2ktaA11 MET 44 HB3 -0.06 -0.03 -0.13 -0.04 2.03 1.77 2ktaA11 MET 44 HG2 -0.10 0.19 0.10 -0.04 2.63 2.77 2ktaA11 MET 44 HG3 -0.09 -0.03 -0.04 -0.04 2.56 2.35 2ktaA11 MET 44 HE3 -0.05 0.05 -0.00 -0.04 2.10 2.05 2ktaA11 ARG 45 H -0.04 0.44 -0.48 -0.55 8.46 7.82 2ktaA11 ARG 45 HA -0.07 -0.02 0.42 -0.75 4.34 3.91 2ktaA11 ARG 45 HB2 0.05 0.07 0.11 -0.04 1.90 2.09 2ktaA11 ARG 45 HB3 0.02 0.17 0.13 -0.04 1.80 2.08 2ktaA11 ARG 45 HG2 -0.04 -0.02 -0.14 -0.04 1.67 1.43 2ktaA11 ARG 45 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 2ktaA11 ARG 45 HD2 0.06 0.04 -0.03 -0.04 3.22 3.25 2ktaA11 ARG 45 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.22 2ktaA11 LYS 46 H -0.02 0.36 -0.15 -0.55 8.42 8.06 2ktaA11 LYS 46 HA -0.02 0.09 0.40 -0.75 4.32 4.03 2ktaA11 LYS 46 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2ktaA11 LYS 46 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 2ktaA11 LYS 46 HG2 -0.01 0.15 0.24 -0.04 1.46 1.79 2ktaA11 LYS 46 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 2ktaA11 LYS 46 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 2ktaA11 LYS 46 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2ktaA11 LYS 46 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2ktaA11 LYS 46 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2ktaA11 GLN 47 H -0.03 0.22 -0.40 -0.55 8.47 7.71 2ktaA11 GLN 47 HA -0.02 0.14 0.68 -0.75 4.36 4.40 2ktaA11 GLN 47 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.13 2ktaA11 GLN 47 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.97 2ktaA11 GLN 47 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 2ktaA11 GLN 47 HG3 -0.02 0.10 -0.03 -0.04 2.39 2.40 2ktaA11 GLN 47 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 2ktaA11 GLN 47 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.55 2ktaA11 GLY 48 H -0.05 0.27 -0.45 -0.55 8.43 7.66 2ktaA11 GLY 48 HA2 -0.07 0.05 0.34 -0.51 4.01 3.82 2ktaA11 GLY 48 HA3 -0.05 0.07 0.47 -0.51 4.01 4.00 2ktaA11 LYS 49 H -0.04 0.41 -0.05 -0.55 8.42 8.18 2ktaA11 LYS 49 HA -0.03 0.22 0.80 -0.75 4.32 4.56 2ktaA11 LYS 49 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 2ktaA11 LYS 49 HB3 -0.02 0.08 -0.09 -0.04 1.79 1.71 2ktaA11 LYS 49 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.38 2ktaA11 LYS 49 HG3 -0.04 -0.06 -0.15 -0.04 1.46 1.16 2ktaA11 LYS 49 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 2ktaA11 LYS 49 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.52 2ktaA11 LYS 49 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2ktaA11 LYS 49 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2ktaA11 LEU 50 H -0.06 0.17 -0.11 -0.55 8.37 7.82 2ktaA11 LEU 50 HA -0.05 0.04 0.43 -0.75 4.35 4.02 2ktaA11 LEU 50 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.47 2ktaA11 LEU 50 HB3 -0.10 0.02 -0.23 -0.04 1.64 1.30 2ktaA11 LEU 50 HG -0.08 -0.16 -0.29 -0.04 1.64 1.08 2ktaA11 LEU 50 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.81 2ktaA11 LEU 50 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.74 2ktaA11 PRO 51 HA 0.03 0.14 0.58 -0.51 4.44 4.67 2ktaA11 PRO 51 HB2 0.18 -0.33 0.14 -0.04 2.28 2.23 2ktaA11 PRO 51 HB3 0.12 0.08 0.14 -0.04 2.02 2.32 2ktaA11 PRO 51 HG2 0.15 -0.01 0.11 -0.04 2.03 2.25 2ktaA11 PRO 51 HG3 0.08 0.15 0.11 -0.04 2.03 2.32 2ktaA11 PRO 51 HD2 0.01 0.04 0.19 -0.04 3.68 3.89 2ktaA11 PRO 51 HD3 -0.01 0.26 0.24 -0.04 3.65 4.11 2ktaA11 ASN 52 H 0.00 0.26 0.19 -0.55 8.53 8.43 2ktaA11 ASN 52 HA -0.07 0.16 0.37 -0.75 4.76 4.46 2ktaA11 ASN 52 HB2 -0.05 0.13 0.11 -0.04 2.88 3.04 2ktaA11 ASN 52 HB3 -0.01 -0.03 0.14 -0.04 2.79 2.85 2ktaA11 ASN 52 HD21 0.00 -0.05 -0.14 -0.04 7.03 6.80 2ktaA11 ASN 52 HD22 -0.00 0.04 -0.09 -0.04 7.74 7.64 2ktaA11 ASP 53 H 0.05 0.10 -0.19 -0.55 8.40 7.81 2ktaA11 ASP 53 HA 0.04 0.14 0.49 -0.75 4.63 4.55 2ktaA11 ASP 53 HB2 0.08 -0.05 0.07 -0.04 2.71 2.78 2ktaA11 ASP 53 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.70 2ktaA11 ARG 54 H 0.21 0.05 -0.23 -0.55 8.46 7.94 2ktaA11 ARG 54 HA 0.76 0.01 0.39 -0.75 4.34 4.74 2ktaA11 ARG 54 HB2 0.59 -0.06 0.10 -0.04 1.90 2.49 2ktaA11 ARG 54 HB3 0.21 0.12 0.15 -0.04 1.80 2.25 2ktaA11 ARG 54 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2ktaA11 ARG 54 HG3 0.10 0.09 -0.36 -0.04 1.67 1.47 2ktaA11 ARG 54 HD2 0.33 -0.03 0.06 -0.04 3.22 3.54 2ktaA11 ARG 54 HD3 -0.17 -0.06 0.00 -0.04 3.22 2.95 2ktaA11 ARG 55 H 0.09 0.37 -0.48 -0.55 8.46 7.89 2ktaA11 ARG 55 HA 0.46 0.08 0.52 -0.75 4.34 4.65 2ktaA11 ARG 55 HB2 -0.39 -0.00 -0.01 -0.04 1.90 1.46 2ktaA11 ARG 55 HB3 -0.15 0.08 0.14 -0.04 1.80 1.83 2ktaA11 ARG 55 HG2 -1.09 -0.03 -0.02 -0.04 1.67 0.48 2ktaA11 ARG 55 HG3 -0.88 0.01 -0.03 -0.04 1.67 0.73 2ktaA11 ARG 55 HD2 -0.20 -0.00 -0.01 -0.04 3.22 2.97 2ktaA11 ARG 55 HD3 -0.09 0.01 -0.45 -0.04 3.22 2.64 2ktaA11 LEU 56 H 0.11 0.40 -0.11 -0.55 8.37 8.22 2ktaA11 LEU 56 HA 0.18 0.08 0.48 -0.75 4.35 4.34 2ktaA11 LEU 56 HB2 0.05 0.04 0.11 -0.04 1.64 1.80 2ktaA11 LEU 56 HB3 0.07 0.00 0.21 -0.04 1.64 1.88 2ktaA11 LEU 56 HG 0.08 -0.02 -0.21 -0.04 1.64 1.45 2ktaA11 LEU 56 HD13 0.08 -0.00 0.02 -0.04 0.93 0.99 2ktaA11 LEU 56 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2ktaA11 LEU 57 H 0.14 0.84 0.04 -0.55 8.37 8.84 2ktaA11 LEU 57 HA 0.11 0.04 0.34 -0.75 4.35 4.08 2ktaA11 LEU 57 HB2 0.06 0.04 0.04 -0.04 1.64 1.74 2ktaA11 LEU 57 HB3 -0.27 -0.04 -0.00 -0.04 1.64 1.29 2ktaA11 LEU 57 HG -0.04 0.33 -0.06 -0.04 1.64 1.83 2ktaA11 LEU 57 HD13 -0.77 -0.03 -0.10 -0.04 0.93 -0.01 2ktaA11 LEU 57 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2ktaA11 LEU 58 H 0.27 0.29 -0.51 -0.55 8.37 7.87 2ktaA11 LEU 58 HA 0.07 0.04 0.53 -0.75 4.35 4.23 2ktaA11 LEU 58 HB2 0.34 0.18 0.12 -0.04 1.64 2.24 2ktaA11 LEU 58 HB3 -0.17 0.03 -0.03 -0.04 1.64 1.43 2ktaA11 LEU 58 HG -0.31 0.02 -0.00 -0.04 1.64 1.31 2ktaA11 LEU 58 HD13 -0.47 -0.02 -0.02 -0.04 0.93 0.37 2ktaA11 LEU 58 HD23 0.35 0.07 -0.06 -0.04 0.89 1.20 2ktaA11 ASP 59 H 0.39 0.33 -0.15 -0.55 8.40 8.43 2ktaA11 ASP 59 HA 0.20 0.15 0.39 -0.75 4.63 4.62 2ktaA11 ASP 59 HB2 0.58 0.04 0.16 -0.04 2.71 3.45 2ktaA11 ASP 59 HB3 0.27 0.08 0.20 -0.04 2.70 3.21 2ktaA11 LYS 60 H 0.18 0.50 -0.33 -0.55 8.42 8.22 2ktaA11 LYS 60 HA 0.11 0.01 0.31 -0.75 4.32 3.99 2ktaA11 LYS 60 HB2 0.17 0.28 0.14 -0.04 1.87 2.42 2ktaA11 LYS 60 HB3 0.14 -0.04 -0.03 -0.04 1.79 1.82 2ktaA11 LYS 60 HG2 0.11 0.17 -0.05 -0.04 1.46 1.65 2ktaA11 LYS 60 HG3 0.11 -0.10 -0.04 -0.04 1.46 1.38 2ktaA11 LYS 60 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2ktaA11 LYS 60 HD3 0.08 0.02 0.01 -0.04 1.68 1.75 2ktaA11 LYS 60 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 2ktaA11 LYS 60 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.90 2ktaA11 ILE 61 H 0.16 0.28 -0.35 -0.55 8.25 7.79 2ktaA11 ILE 61 HA 0.11 0.11 0.46 -0.75 4.18 4.12 2ktaA11 ILE 61 HB 0.15 -0.01 0.13 -0.04 1.89 2.12 2ktaA11 ILE 61 HG12 0.16 0.18 0.18 -0.04 1.49 1.97 2ktaA11 ILE 61 HG13 0.15 0.03 -0.09 -0.04 1.21 1.26 2ktaA11 ILE 61 HG23 0.28 -0.02 -0.00 -0.04 0.93 1.15 2ktaA11 ILE 61 HD13 0.17 -0.05 -0.07 -0.04 0.88 0.89 2ktaA11 GLY 62 H 0.11 0.28 -0.59 -0.55 8.43 7.69 2ktaA11 GLY 62 HA2 0.06 0.05 0.19 -0.51 4.01 3.79 2ktaA11 GLY 62 HA3 0.05 0.17 0.66 -0.51 4.01 4.38 2ktaA11 PHE 63 H 0.15 0.49 0.02 -0.55 8.34 8.45 2ktaA11 PHE 63 HA -0.14 0.11 0.83 -0.75 4.62 4.67 2ktaA11 PHE 63 HB2 -0.11 -0.01 -0.00 -0.04 3.15 2.99 2ktaA11 PHE 63 HB3 -0.26 -0.13 -0.14 -0.04 3.06 2.49 2ktaA11 PHE 63 HD2 -0.73 -0.03 -0.17 -0.04 7.28 6.30 2ktaA11 PHE 63 HE2 -0.38 -0.06 -0.05 -0.04 7.38 6.85 2ktaA11 PHE 63 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26 2ktaA11 VAL 64 H -0.38 0.26 0.05 -0.55 8.24 7.61 2ktaA11 VAL 64 HA -0.05 0.04 0.38 -0.75 4.13 3.74 2ktaA11 VAL 64 HB -0.08 0.10 0.01 -0.04 2.12 2.11 2ktaA11 VAL 64 HG13 -0.18 0.02 0.03 -0.04 0.97 0.79 2ktaA11 VAL 64 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.86 2ktaA11 TRP 65 H 0.22 0.17 0.18 -0.55 7.97 7.98 2ktaA11 TRP 65 HA 0.03 0.19 0.74 -0.75 4.62 4.82 2ktaA11 TRP 65 HB2 0.02 0.01 -0.05 -0.04 3.23 3.16 2ktaA11 TRP 65 HB3 0.03 -0.01 0.06 -0.04 3.23 3.27 2ktaA11 TRP 65 HD1 0.07 -0.03 0.06 -0.04 7.22 7.28 2ktaA11 TRP 65 HE1 0.11 0.18 0.13 -0.04 10.20 10.58 2ktaA11 TRP 65 HE3 0.08 0.00 0.00 -0.04 7.59 7.64 2ktaA11 TRP 65 HZ2 0.01 0.02 0.16 -0.04 7.44 7.59 2ktaA11 TRP 65 HZ3 0.01 -0.00 -0.04 -0.04 7.13 7.05 2ktaA11 TRP 65 HH2 -0.11 -0.04 -0.07 -0.04 7.19 6.92 2ktaA11 SER 66 H 0.12 -0.02 -0.09 -0.55 8.46 7.92 2ktaA11 SER 66 HA 0.01 0.01 0.33 -0.75 4.49 4.08 2ktaA11 SER 66 HB2 0.05 0.14 0.22 -0.04 3.95 4.32 2ktaA11 SER 66 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 2ktaA11 LEU 67 H 0.08 0.45 0.24 -0.55 8.37 8.59 2ktaA11 LEU 67 HA 0.04 0.01 0.30 -0.75 4.35 3.94 2ktaA11 LEU 67 HB2 -0.03 0.19 -0.01 -0.04 1.64 1.76 2ktaA11 LEU 67 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 2ktaA11 LEU 67 HG 0.07 0.05 -0.10 -0.04 1.64 1.61 2ktaA11 LEU 67 HD13 0.09 -0.05 -0.44 -0.04 0.93 0.49 2ktaA11 LEU 67 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 2ktaA11 GLU 68 H 0.05 0.09 0.11 -0.55 8.60 8.31 2ktaA11 GLU 68 HA 0.01 0.14 0.85 -0.75 4.29 4.54 2ktaA11 GLU 68 HB2 0.16 -0.03 0.11 -0.04 2.09 2.30 2ktaA11 GLU 68 HB3 0.05 0.05 -0.08 -0.04 1.99 1.96 2ktaA11 GLU 68 HG2 0.11 0.00 0.00 -0.04 2.34 2.41 2ktaA11 GLU 68 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2ktaA11 HIS 69 H 0.04 0.13 0.05 -0.55 8.41 8.09 2ktaA11 HIS 69 HA -0.03 0.09 0.29 -0.75 4.63 4.22 2ktaA11 HIS 69 HB2 -0.14 -0.04 0.18 -0.04 3.26 3.24 2ktaA11 HIS 69 HB3 -0.10 -0.01 0.04 -0.04 3.20 3.09 2ktaA11 HIS 69 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.90 2ktaA11 HIS 69 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 2ktaA11 HIS 70 H 0.07 0.38 0.40 -0.55 8.41 8.71 2ktaA11 HIS 70 HA 0.06 0.09 0.55 -0.75 4.63 4.58 2ktaA11 HIS 70 HB2 0.08 0.02 -0.03 -0.04 3.26 3.29 2ktaA11 HIS 70 HB3 0.08 -0.03 -0.02 -0.04 3.20 3.19 2ktaA11 HIS 70 HD2 0.03 -0.03 0.05 -0.04 6.97 6.98 2ktaA11 HIS 70 HE1 0.04 -0.04 -0.11 -0.04 7.75 7.59 2ktaA11 HIS 71 H 0.22 0.18 0.07 -0.55 8.41 8.34 2ktaA11 HIS 71 HA 0.11 0.17 0.97 -0.75 4.63 5.13 2ktaA11 HIS 71 HB2 0.07 -0.02 0.13 -0.04 3.26 3.41 2ktaA11 HIS 71 HB3 0.08 0.04 -0.06 -0.04 3.20 3.22 2ktaA11 HIS 71 HD2 0.08 0.11 -0.36 -0.04 6.97 6.75 2ktaA11 HIS 71 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2ktaA11 HIS 72 H 0.22 0.20 0.05 -0.55 8.41 8.34 2ktaA11 HIS 72 HA 0.08 0.03 0.36 -0.75 4.63 4.35 2ktaA11 HIS 72 HB2 0.03 0.03 0.09 -0.04 3.26 3.38 2ktaA11 HIS 72 HB3 0.03 -0.02 0.16 -0.04 3.20 3.33 2ktaA11 HIS 72 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 2ktaA11 HIS 72 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2ktaA11 HIS 73 H 0.01 0.23 0.30 -0.55 8.41 8.41 2ktaA11 HIS 73 HA -0.10 0.14 0.90 -0.75 4.63 4.81 2ktaA11 HIS 73 HB2 0.03 0.04 -0.15 -0.04 3.26 3.14 2ktaA11 HIS 73 HB3 -0.01 0.01 0.10 -0.04 3.20 3.26 2ktaA11 HIS 73 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2ktaA11 HIS 73 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2ktaA11 HIS 74 H -0.48 0.19 0.04 -0.55 8.41 7.62 2ktaA11 HIS 74 HA -0.21 0.23 0.65 -0.75 4.63 4.54 2ktaA11 HIS 74 HB2 -0.23 0.02 0.01 -0.04 3.26 3.02 2ktaA11 HIS 74 HB3 -0.27 0.01 0.09 -0.04 3.20 2.98 2ktaA11 HIS 74 HD2 -0.08 0.01 -0.00 -0.04 6.97 6.86 2ktaA11 HIS 74 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67