============================================================================= 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 -8.189 2.840 1.615 -99.200 -91.000 TRP6 9 1.020 -6.090 1.761 1.552 -99.200 -91.000 TYR 13 0.840 -5.748 -2.138 4.751 -99.200 -91.000 PHE 19 1.000 0.720 -10.605 -3.038 -99.200 -91.000 TYR 23 0.840 1.254 -15.427 -2.017 -99.200 -91.000 PHE 26 1.000 2.986 -5.663 -4.252 -99.200 -91.000 TRP 37 1.040 -3.196 0.673 -4.176 -99.200 -91.000 TRP6 37 1.020 -2.040 0.628 -2.123 -99.200 -91.000 HIS 39 0.900 4.673 -1.900 -10.464 -99.200 -91.000 PHE 63 1.000 4.373 -2.361 0.527 -99.200 -91.000 TRP 65 1.040 6.014 2.231 3.083 -99.200 -91.000 TRP6 65 1.020 4.562 2.831 1.325 -99.200 -91.000 HIS 69 0.900 17.426 6.522 -3.374 -99.200 -91.000 HIS 70 0.900 22.906 4.756 4.728 -99.200 -91.000 HIS 71 0.900 27.053 1.517 0.371 -99.200 -91.000 HIS 72 0.900 20.675 -1.160 4.728 -99.200 -91.000 HIS 73 0.900 28.790 -0.565 6.867 -99.200 -91.000 HIS 74 0.900 25.951 -7.932 5.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA12 MET 1 HA 0.01 -0.10 0.22 -0.75 4.52 3.89 2ktaA12 MET 1 HB2 0.01 0.02 0.13 -0.04 2.15 2.26 2ktaA12 MET 1 HB3 0.01 -0.07 0.02 -0.04 2.03 1.94 2ktaA12 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2ktaA12 MET 1 HG3 0.01 0.03 0.05 -0.04 2.56 2.60 2ktaA12 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 2ktaA12 ASN 2 H 0.01 0.12 0.03 -0.55 8.53 8.14 2ktaA12 ASN 2 HA 0.01 0.25 0.88 -0.75 4.76 5.14 2ktaA12 ASN 2 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 2ktaA12 ASN 2 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 2ktaA12 ASN 2 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2ktaA12 ASN 2 HD22 0.01 0.00 -0.04 -0.04 7.74 7.66 2ktaA12 GLN 3 H 0.01 0.07 -0.31 -0.55 8.47 7.70 2ktaA12 GLN 3 HA 0.01 0.08 0.39 -0.75 4.36 4.09 2ktaA12 GLN 3 HB2 0.01 -0.02 0.14 -0.04 2.15 2.25 2ktaA12 GLN 3 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 2ktaA12 GLN 3 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 2ktaA12 GLN 3 HG3 0.02 0.04 -0.27 -0.04 2.39 2.14 2ktaA12 GLN 3 HE21 0.02 0.19 0.03 -0.04 6.97 7.17 2ktaA12 GLN 3 HE22 0.02 -0.04 0.02 -0.04 7.69 7.66 2ktaA12 ASN 4 H 0.01 0.07 0.16 -0.55 8.53 8.23 2ktaA12 ASN 4 HA 0.02 0.18 0.58 -0.75 4.76 4.79 2ktaA12 ASN 4 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 2ktaA12 ASN 4 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 2ktaA12 ASN 4 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2ktaA12 ASN 4 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2ktaA12 LEU 5 H 0.02 0.18 0.10 -0.55 8.37 8.13 2ktaA12 LEU 5 HA 0.03 0.03 0.42 -0.75 4.35 4.07 2ktaA12 LEU 5 HB2 0.03 0.10 0.03 -0.04 1.64 1.77 2ktaA12 LEU 5 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 2ktaA12 LEU 5 HG 0.02 -0.08 -0.23 -0.04 1.64 1.30 2ktaA12 LEU 5 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2ktaA12 LEU 5 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 2ktaA12 GLN 6 H 0.03 0.63 0.31 -0.55 8.47 8.90 2ktaA12 GLN 6 HA 0.04 0.02 0.33 -0.75 4.36 3.99 2ktaA12 GLN 6 HB2 0.04 0.28 0.27 -0.04 2.15 2.70 2ktaA12 GLN 6 HB3 0.04 -0.09 0.00 -0.04 2.02 1.93 2ktaA12 GLN 6 HG2 0.02 -0.03 -0.11 -0.04 2.40 2.25 2ktaA12 GLN 6 HG3 0.03 0.04 -0.51 -0.04 2.39 1.91 2ktaA12 GLN 6 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 2ktaA12 GLN 6 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 2ktaA12 GLY 7 H 0.05 0.20 0.05 -0.55 8.43 8.19 2ktaA12 GLY 7 HA2 0.11 0.14 0.57 -0.51 4.01 4.32 2ktaA12 GLY 7 HA3 0.07 0.07 0.41 -0.51 4.01 4.05 2ktaA12 GLU 8 H 0.13 0.66 -0.09 -0.55 8.60 8.75 2ktaA12 GLU 8 HA 0.07 0.09 0.39 -0.75 4.29 4.09 2ktaA12 GLU 8 HB2 0.11 -0.02 0.08 -0.04 2.09 2.21 2ktaA12 GLU 8 HB3 0.10 0.15 0.03 -0.04 1.99 2.22 2ktaA12 GLU 8 HG2 0.19 0.04 0.02 -0.04 2.34 2.56 2ktaA12 GLU 8 HG3 0.29 -0.06 -0.31 -0.04 2.34 2.22 2ktaA12 TRP 9 H 0.32 0.14 -0.22 -0.55 7.97 7.67 2ktaA12 TRP 9 HA 0.10 0.11 0.45 -0.75 4.62 4.52 2ktaA12 TRP 9 HB2 0.11 0.07 0.08 -0.04 3.23 3.45 2ktaA12 TRP 9 HB3 0.05 -0.03 0.08 -0.04 3.23 3.29 2ktaA12 TRP 9 HD1 0.01 0.02 -0.05 -0.04 7.22 7.16 2ktaA12 TRP 9 HE1 -0.08 0.04 -0.05 -0.04 10.20 10.06 2ktaA12 TRP 9 HE3 0.17 -0.03 0.08 -0.04 7.59 7.77 2ktaA12 TRP 9 HZ2 -0.23 0.04 -0.02 -0.04 7.44 7.19 2ktaA12 TRP 9 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.07 2ktaA12 TRP 9 HH2 0.17 0.06 -0.05 -0.04 7.19 7.33 2ktaA12 MET 10 H 0.08 0.14 -0.16 -0.55 8.47 7.98 2ktaA12 MET 10 HA -0.36 0.09 0.39 -0.75 4.52 3.88 2ktaA12 MET 10 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 2ktaA12 MET 10 HB3 -0.03 0.11 0.08 -0.04 2.03 2.15 2ktaA12 MET 10 HG2 -0.04 0.03 -0.01 -0.04 2.63 2.57 2ktaA12 MET 10 HG3 -0.08 0.00 -0.08 -0.04 2.56 2.36 2ktaA12 MET 10 HE3 -0.17 -0.01 0.06 -0.04 2.10 1.95 2ktaA12 LYS 11 H -0.01 0.16 -0.43 -0.55 8.42 7.59 2ktaA12 LYS 11 HA -0.07 0.10 0.42 -0.75 4.32 4.02 2ktaA12 LYS 11 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2ktaA12 LYS 11 HB3 -0.00 0.01 0.15 -0.04 1.79 1.91 2ktaA12 LYS 11 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 2ktaA12 LYS 11 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2ktaA12 LYS 11 HD2 -0.06 -0.02 -0.48 -0.04 1.69 1.09 2ktaA12 LYS 11 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.54 2ktaA12 LYS 11 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2ktaA12 LYS 11 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2ktaA12 ASN 12 H -0.05 0.85 0.02 -0.55 8.53 8.81 2ktaA12 ASN 12 HA -0.21 -0.01 0.42 -0.75 4.76 4.21 2ktaA12 ASN 12 HB2 -0.11 0.10 0.17 -0.04 2.88 2.99 2ktaA12 ASN 12 HB3 -0.79 -0.05 -0.02 -0.04 2.79 1.89 2ktaA12 ASN 12 HD21 0.19 -0.01 -0.10 -0.04 7.03 7.07 2ktaA12 ASN 12 HD22 0.17 -0.02 -0.05 -0.04 7.74 7.80 2ktaA12 TYR 13 H -0.28 0.61 -0.17 -0.55 8.29 7.90 2ktaA12 TYR 13 HA -0.48 0.02 0.34 -0.75 4.56 3.68 2ktaA12 TYR 13 HB2 -1.68 0.07 0.10 -0.04 3.06 1.51 2ktaA12 TYR 13 HB3 -0.70 0.04 0.08 -0.04 2.98 2.37 2ktaA12 TYR 13 HD2 -0.33 -0.01 -0.05 -0.04 7.15 6.71 2ktaA12 TYR 13 HE2 -0.02 0.04 -0.11 -0.04 6.85 6.72 2ktaA12 GLU 14 H -0.20 0.41 -0.26 -0.55 8.60 8.00 2ktaA12 GLU 14 HA -0.25 0.06 0.46 -0.75 4.29 3.80 2ktaA12 GLU 14 HB2 -0.12 0.13 0.18 -0.04 2.09 2.24 2ktaA12 GLU 14 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.85 2ktaA12 GLU 14 HG2 -0.12 0.08 0.12 -0.04 2.34 2.38 2ktaA12 GLU 14 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.25 2ktaA12 GLU 15 H -0.16 0.42 -0.21 -0.55 8.60 8.10 2ktaA12 GLU 15 HA -0.05 0.07 0.43 -0.75 4.29 3.99 2ktaA12 GLU 15 HB2 -0.09 0.08 0.14 -0.04 2.09 2.18 2ktaA12 GLU 15 HB3 -0.15 0.06 0.16 -0.04 1.99 2.02 2ktaA12 GLU 15 HG2 -0.09 -0.10 0.01 -0.04 2.34 2.12 2ktaA12 GLU 15 HG3 -0.04 -0.03 -0.08 -0.04 2.34 2.15 2ktaA12 LEU 16 H -0.23 0.53 -0.23 -0.55 8.37 7.89 2ktaA12 LEU 16 HA -0.00 0.01 0.43 -0.75 4.35 4.04 2ktaA12 LEU 16 HB2 -0.33 -0.00 0.06 -0.04 1.64 1.33 2ktaA12 LEU 16 HB3 -0.30 0.08 0.08 -0.04 1.64 1.47 2ktaA12 LEU 16 HG -0.13 0.03 -0.12 -0.04 1.64 1.39 2ktaA12 LEU 16 HD13 0.01 -0.03 0.01 -0.04 0.93 0.87 2ktaA12 LEU 16 HD23 -0.38 -0.01 -0.07 -0.04 0.89 0.39 2ktaA12 LYS 17 H -0.32 0.63 -0.07 -0.55 8.42 8.10 2ktaA12 LYS 17 HA -0.22 0.05 0.49 -0.75 4.32 3.88 2ktaA12 LYS 17 HB2 -0.69 0.02 0.15 -0.04 1.87 1.30 2ktaA12 LYS 17 HB3 -0.32 0.08 0.27 -0.04 1.79 1.78 2ktaA12 LYS 17 HG2 -0.15 0.02 -0.29 -0.04 1.46 0.99 2ktaA12 LYS 17 HG3 -0.21 0.00 0.02 -0.04 1.46 1.23 2ktaA12 LYS 17 HD2 -0.19 -0.00 0.03 -0.04 1.69 1.49 2ktaA12 LYS 17 HD3 -0.13 -0.00 -0.02 -0.04 1.68 1.49 2ktaA12 LYS 17 HE2 -0.18 0.01 -0.02 -0.04 2.99 2.77 2ktaA12 LYS 17 HE3 -0.57 0.01 -0.05 -0.04 2.99 2.34 2ktaA12 SER 18 H -0.10 0.49 -0.17 -0.55 8.46 8.15 2ktaA12 SER 18 HA -0.05 0.08 0.40 -0.75 4.49 4.16 2ktaA12 SER 18 HB2 0.01 0.06 0.09 -0.04 3.95 4.08 2ktaA12 SER 18 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2ktaA12 PHE 19 H 0.14 0.23 -0.46 -0.55 8.34 7.70 2ktaA12 PHE 19 HA 0.21 0.05 0.44 -0.75 4.62 4.57 2ktaA12 PHE 19 HB2 0.06 0.19 0.17 -0.04 3.15 3.52 2ktaA12 PHE 19 HB3 0.07 0.01 0.16 -0.04 3.06 3.26 2ktaA12 PHE 19 HD2 0.11 -0.01 -0.19 -0.04 7.28 7.15 2ktaA12 PHE 19 HE2 0.03 0.05 -0.30 -0.04 7.38 7.12 2ktaA12 PHE 19 HZ -0.08 -0.00 -0.08 -0.04 7.32 7.12 2ktaA12 VAL 20 H 0.17 0.81 0.01 -0.55 8.24 8.68 2ktaA12 VAL 20 HA 0.11 -0.40 0.49 -0.75 4.13 3.58 2ktaA12 VAL 20 HB 0.04 0.14 0.08 -0.04 2.12 2.33 2ktaA12 VAL 20 HG13 0.05 -0.00 -0.30 -0.04 0.97 0.67 2ktaA12 VAL 20 HG23 0.14 -0.04 -0.01 -0.04 0.95 1.01 2ktaA12 ARG 21 H -0.01 0.48 -0.17 -0.55 8.46 8.21 2ktaA12 ARG 21 HA -0.04 0.11 0.47 -0.75 4.34 4.12 2ktaA12 ARG 21 HB2 -0.05 0.03 0.15 -0.04 1.90 1.99 2ktaA12 ARG 21 HB3 -0.06 -0.01 0.14 -0.04 1.80 1.83 2ktaA12 ARG 21 HG2 -0.06 0.01 0.11 -0.04 1.67 1.70 2ktaA12 ARG 21 HG3 -0.05 -0.06 0.03 -0.04 1.67 1.54 2ktaA12 ARG 21 HD2 -0.07 -0.07 -0.05 -0.04 3.22 3.00 2ktaA12 ARG 21 HD3 -0.09 0.10 -0.45 -0.04 3.22 2.73 2ktaA12 LYS 22 H -0.11 0.19 -0.51 -0.55 8.42 7.43 2ktaA12 LYS 22 HA -0.22 0.11 0.63 -0.75 4.32 4.09 2ktaA12 LYS 22 HB2 -0.22 0.00 0.11 -0.04 1.87 1.72 2ktaA12 LYS 22 HB3 -0.44 -0.00 0.22 -0.04 1.79 1.53 2ktaA12 LYS 22 HG2 -1.00 0.01 -0.16 -0.04 1.46 0.26 2ktaA12 LYS 22 HG3 -0.36 -0.02 0.04 -0.04 1.46 1.08 2ktaA12 LYS 22 HD2 -0.21 -0.02 0.01 -0.04 1.69 1.42 2ktaA12 LYS 22 HD3 -0.45 -0.03 -0.01 -0.04 1.68 1.15 2ktaA12 LYS 22 HE2 -0.43 0.00 -0.02 -0.04 2.99 2.50 2ktaA12 LYS 22 HE3 -0.23 -0.00 -0.00 -0.04 2.99 2.72 2ktaA12 TYR 23 H -0.21 0.67 0.22 -0.55 8.29 8.41 2ktaA12 TYR 23 HA -0.17 0.11 0.65 -0.75 4.56 4.40 2ktaA12 TYR 23 HB2 -0.80 0.03 0.01 -0.04 3.06 2.26 2ktaA12 TYR 23 HB3 -0.28 0.00 0.09 -0.04 2.98 2.76 2ktaA12 TYR 23 HD2 -0.59 0.05 0.07 -0.04 7.15 6.65 2ktaA12 TYR 23 HE2 -0.13 -0.03 -0.01 -0.04 6.85 6.64 2ktaA12 ARG 24 H -0.06 0.13 -0.23 -0.55 8.46 7.75 2ktaA12 ARG 24 HA -0.01 0.23 0.51 -0.75 4.34 4.32 2ktaA12 ARG 24 HB2 -0.02 0.10 -0.01 -0.04 1.90 1.93 2ktaA12 ARG 24 HB3 -0.03 -0.10 0.17 -0.04 1.80 1.80 2ktaA12 ARG 24 HG2 -0.05 0.06 -0.16 -0.04 1.67 1.48 2ktaA12 ARG 24 HG3 -0.03 -0.11 -0.00 -0.04 1.67 1.48 2ktaA12 ARG 24 HD2 -0.03 -0.09 0.06 -0.04 3.22 3.12 2ktaA12 ARG 24 HD3 -0.02 0.35 0.17 -0.04 3.22 3.68 2ktaA12 ARG 25 H 0.09 -0.04 0.04 -0.55 8.46 8.01 2ktaA12 ARG 25 HA -0.00 -0.09 0.25 -0.75 4.34 3.74 2ktaA12 ARG 25 HB2 -0.10 0.28 0.03 -0.04 1.90 2.08 2ktaA12 ARG 25 HB3 -0.30 -0.14 0.06 -0.04 1.80 1.38 2ktaA12 ARG 25 HG2 -0.32 -0.16 0.06 -0.04 1.67 1.21 2ktaA12 ARG 25 HG3 -0.06 0.00 -0.27 -0.04 1.67 1.29 2ktaA12 ARG 25 HD2 -0.13 0.14 -0.12 -0.04 3.22 3.07 2ktaA12 ARG 25 HD3 -0.32 -0.15 0.01 -0.04 3.22 2.72 2ktaA12 PHE 26 H -0.55 0.08 -0.00 -0.55 8.34 7.32 2ktaA12 PHE 26 HA 0.25 0.38 0.84 -0.75 4.62 5.33 2ktaA12 PHE 26 HB2 0.09 -0.10 0.03 -0.04 3.15 3.13 2ktaA12 PHE 26 HB3 0.22 0.05 -0.04 -0.04 3.06 3.25 2ktaA12 PHE 26 HD2 -0.29 0.02 -0.02 -0.04 7.28 6.95 2ktaA12 PHE 26 HE2 -0.06 -0.00 -0.04 -0.04 7.38 7.24 2ktaA12 PHE 26 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 2ktaA12 PRO 27 HA 0.07 0.01 0.47 -0.51 4.44 4.48 2ktaA12 PRO 27 HB2 0.04 0.02 0.07 -0.04 2.28 2.37 2ktaA12 PRO 27 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2ktaA12 PRO 27 HG2 0.07 -0.01 0.09 -0.04 2.03 2.15 2ktaA12 PRO 27 HG3 0.04 0.14 0.06 -0.04 2.03 2.23 2ktaA12 PRO 27 HD2 0.16 0.10 0.04 -0.04 3.68 3.94 2ktaA12 PRO 27 HD3 0.08 0.33 -0.32 -0.04 3.65 3.70 2ktaA12 LYS 28 H 0.15 0.21 0.28 -0.55 8.42 8.51 2ktaA12 LYS 28 HA 0.11 0.02 0.34 -0.75 4.32 4.03 2ktaA12 LYS 28 HB2 0.06 0.19 -0.05 -0.04 1.87 2.02 2ktaA12 LYS 28 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 2ktaA12 LYS 28 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 2ktaA12 LYS 28 HG3 0.05 -0.10 -0.19 -0.04 1.46 1.18 2ktaA12 LYS 28 HD2 0.03 0.04 -0.08 -0.04 1.69 1.65 2ktaA12 LYS 28 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2ktaA12 LYS 28 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2ktaA12 LYS 28 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2ktaA12 SER 29 H 0.20 0.10 -0.34 -0.55 8.46 7.87 2ktaA12 SER 29 HA 0.07 0.23 0.50 -0.75 4.49 4.54 2ktaA12 SER 29 HB2 0.16 -0.08 -0.11 -0.04 3.95 3.88 2ktaA12 SER 29 HB3 0.09 -0.06 -0.02 -0.04 3.93 3.89 2ktaA12 THR 30 H 0.02 0.18 -0.01 -0.55 8.28 7.92 2ktaA12 THR 30 HA 0.00 0.20 0.89 -0.75 4.39 4.73 2ktaA12 THR 30 HB -0.00 0.01 0.14 -0.04 4.32 4.43 2ktaA12 THR 30 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2ktaA12 GLU 31 H -0.18 0.17 -0.17 -0.55 8.60 7.88 2ktaA12 GLU 31 HA -0.14 0.22 0.65 -0.75 4.29 4.27 2ktaA12 GLU 31 HB2 -0.40 -0.15 0.07 -0.04 2.09 1.57 2ktaA12 GLU 31 HB3 -0.32 0.09 -0.05 -0.04 1.99 1.67 2ktaA12 GLU 31 HG2 -0.61 -0.17 -0.24 -0.04 2.34 1.28 2ktaA12 GLU 31 HG3 -1.28 0.03 -0.18 -0.04 2.34 0.88 2ktaA12 GLY 32 H -0.20 0.10 0.08 -0.55 8.43 7.87 2ktaA12 GLY 32 HA2 -0.10 0.29 0.53 -0.51 4.01 4.22 2ktaA12 GLY 32 HA3 -0.10 0.02 0.42 -0.51 4.01 3.84 2ktaA12 ASN 33 H -0.09 0.21 0.15 -0.55 8.53 8.26 2ktaA12 ASN 33 HA -0.04 0.13 0.33 -0.75 4.76 4.43 2ktaA12 ASN 33 HB2 -0.08 -0.02 0.10 -0.04 2.88 2.84 2ktaA12 ASN 33 HB3 -0.01 0.06 0.04 -0.04 2.79 2.83 2ktaA12 ASN 33 HD21 0.00 0.01 0.03 -0.04 7.03 7.04 2ktaA12 ASN 33 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2ktaA12 LEU 34 H -0.20 0.08 -0.21 -0.55 8.37 7.49 2ktaA12 LEU 34 HA -0.06 0.09 0.36 -0.75 4.35 3.99 2ktaA12 LEU 34 HB2 -0.51 -0.05 -0.05 -0.04 1.64 0.99 2ktaA12 LEU 34 HB3 -0.23 0.07 -0.05 -0.04 1.64 1.38 2ktaA12 LEU 34 HG -0.23 -0.07 -0.00 -0.04 1.64 1.30 2ktaA12 LEU 34 HD13 -0.34 0.03 -0.12 -0.04 0.93 0.45 2ktaA12 LEU 34 HD23 -0.27 0.02 -0.02 -0.04 0.89 0.58 2ktaA12 GLY 35 H -0.36 0.18 -0.66 -0.55 8.43 7.04 2ktaA12 GLY 35 HA2 -0.78 0.04 0.34 -0.51 4.01 3.10 2ktaA12 GLY 35 HA3 -0.54 0.24 0.19 -0.51 4.01 3.39 2ktaA12 GLY 36 H -0.16 0.36 -0.15 -0.55 8.43 7.93 2ktaA12 GLY 36 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 2ktaA12 GLY 36 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 2ktaA12 TRP 37 H 0.14 0.41 -0.29 -0.55 7.97 7.68 2ktaA12 TRP 37 HA 0.00 0.03 0.44 -0.75 4.62 4.34 2ktaA12 TRP 37 HB2 -0.03 0.08 0.12 -0.04 3.23 3.36 2ktaA12 TRP 37 HB3 -0.01 0.13 0.16 -0.04 3.23 3.47 2ktaA12 TRP 37 HD1 0.06 0.01 -0.02 -0.04 7.22 7.23 2ktaA12 TRP 37 HE1 0.15 -0.04 -0.05 -0.04 10.20 10.22 2ktaA12 TRP 37 HE3 0.00 0.05 -0.14 -0.04 7.59 7.46 2ktaA12 TRP 37 HZ2 -0.04 -0.03 -0.05 -0.04 7.44 7.28 2ktaA12 TRP 37 HZ3 -0.20 0.03 -0.10 -0.04 7.13 6.82 2ktaA12 TRP 37 HH2 0.23 0.01 -0.10 -0.04 7.19 7.30 2ktaA12 CYS 38 H 0.24 0.67 -0.07 -0.55 8.50 8.78 2ktaA12 CYS 38 HA 0.11 -0.00 0.37 -0.75 4.58 4.31 2ktaA12 CYS 38 HB2 0.61 -0.02 0.10 -0.04 2.97 3.61 2ktaA12 CYS 38 HB3 0.31 0.10 0.17 -0.04 2.97 3.51 2ktaA12 HIS 39 H 0.02 0.80 0.03 -0.55 8.41 8.71 2ktaA12 HIS 39 HA 0.08 0.01 0.31 -0.75 4.63 4.27 2ktaA12 HIS 39 HB2 0.02 -0.00 0.08 -0.04 3.26 3.33 2ktaA12 HIS 39 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 2ktaA12 HIS 39 HD2 0.10 -0.09 -0.01 -0.04 6.97 6.93 2ktaA12 HIS 39 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 2ktaA12 THR 40 H 0.05 0.35 -0.55 -0.55 8.28 7.58 2ktaA12 THR 40 HA 0.02 0.11 0.72 -0.75 4.39 4.49 2ktaA12 THR 40 HB -0.10 0.10 0.19 -0.04 4.32 4.46 2ktaA12 THR 40 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.03 2ktaA12 GLN 41 H -0.13 0.52 0.07 -0.55 8.47 8.39 2ktaA12 GLN 41 HA -0.12 0.00 0.28 -0.75 4.36 3.77 2ktaA12 GLN 41 HB2 -0.40 0.12 0.14 -0.04 2.15 1.97 2ktaA12 GLN 41 HB3 -0.23 -0.07 0.05 -0.04 2.02 1.73 2ktaA12 GLN 41 HG2 -0.38 -0.05 0.01 -0.04 2.40 1.94 2ktaA12 GLN 41 HG3 -0.43 0.03 0.09 -0.04 2.39 2.04 2ktaA12 GLN 41 HE21 -0.75 0.03 0.07 -0.04 6.97 6.27 2ktaA12 GLN 41 HE22 -2.28 -0.09 -0.00 -0.04 7.69 5.28 2ktaA12 ARG 42 H 0.10 0.77 -0.05 -0.55 8.46 8.72 2ktaA12 ARG 42 HA 0.37 0.03 0.50 -0.75 4.34 4.49 2ktaA12 ARG 42 HB2 0.24 0.05 0.08 -0.04 1.90 2.23 2ktaA12 ARG 42 HB3 0.15 0.04 0.01 -0.04 1.80 1.96 2ktaA12 ARG 42 HG2 0.20 -0.02 -0.04 -0.04 1.67 1.76 2ktaA12 ARG 42 HG3 0.25 0.01 0.02 -0.04 1.67 1.91 2ktaA12 ARG 42 HD2 0.14 -0.01 -0.04 -0.04 3.22 3.26 2ktaA12 ARG 42 HD3 0.10 0.01 -0.10 -0.04 3.22 3.19 2ktaA12 LYS 43 H 0.07 0.31 -0.37 -0.55 8.42 7.88 2ktaA12 LYS 43 HA 0.05 0.09 0.50 -0.75 4.32 4.21 2ktaA12 LYS 43 HB2 0.04 0.02 0.09 -0.04 1.87 1.98 2ktaA12 LYS 43 HB3 0.02 0.22 0.16 -0.04 1.79 2.15 2ktaA12 LYS 43 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 2ktaA12 LYS 43 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 2ktaA12 LYS 43 HD2 -0.01 -0.01 -0.31 -0.04 1.69 1.32 2ktaA12 LYS 43 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2ktaA12 LYS 43 HE2 0.01 0.13 0.09 -0.04 2.99 3.18 2ktaA12 LYS 43 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2ktaA12 MET 44 H -0.01 0.31 -0.13 -0.55 8.47 8.10 2ktaA12 MET 44 HA -0.04 0.06 0.44 -0.75 4.52 4.23 2ktaA12 MET 44 HB2 -0.09 0.11 0.17 -0.04 2.15 2.30 2ktaA12 MET 44 HB3 -0.09 -0.07 -0.11 -0.04 2.03 1.72 2ktaA12 MET 44 HG2 -0.07 0.30 -0.10 -0.04 2.63 2.72 2ktaA12 MET 44 HG3 -0.11 -0.03 -0.09 -0.04 2.56 2.28 2ktaA12 MET 44 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.03 2ktaA12 ARG 45 H -0.02 0.75 -0.11 -0.55 8.46 8.53 2ktaA12 ARG 45 HA -0.15 -0.06 0.42 -0.75 4.34 3.81 2ktaA12 ARG 45 HB2 -0.38 -0.02 0.06 -0.04 1.90 1.52 2ktaA12 ARG 45 HB3 -0.28 -0.03 0.10 -0.04 1.80 1.55 2ktaA12 ARG 45 HG2 0.07 -0.08 0.06 -0.04 1.67 1.68 2ktaA12 ARG 45 HG3 0.09 0.34 0.20 -0.04 1.67 2.25 2ktaA12 ARG 45 HD2 0.00 0.04 -0.32 -0.04 3.22 2.91 2ktaA12 ARG 45 HD3 -0.17 -0.07 -0.15 -0.04 3.22 2.80 2ktaA12 LYS 46 H 0.01 0.29 -0.34 -0.55 8.42 7.82 2ktaA12 LYS 46 HA -0.00 0.09 0.56 -0.75 4.32 4.21 2ktaA12 LYS 46 HB2 0.06 0.05 0.13 -0.04 1.87 2.07 2ktaA12 LYS 46 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 2ktaA12 LYS 46 HG2 0.05 -0.01 0.08 -0.04 1.46 1.54 2ktaA12 LYS 46 HG3 0.09 -0.03 0.02 -0.04 1.46 1.49 2ktaA12 LYS 46 HD2 0.01 0.05 -0.43 -0.04 1.69 1.29 2ktaA12 LYS 46 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2ktaA12 LYS 46 HE2 0.03 0.07 -0.01 -0.04 2.99 3.03 2ktaA12 LYS 46 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2ktaA12 GLN 47 H -0.02 0.43 -0.17 -0.55 8.47 8.16 2ktaA12 GLN 47 HA -0.01 0.05 0.42 -0.75 4.36 4.05 2ktaA12 GLN 47 HB2 -0.01 0.20 0.15 -0.04 2.15 2.44 2ktaA12 GLN 47 HB3 -0.03 -0.08 0.10 -0.04 2.02 1.96 2ktaA12 GLN 47 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 2ktaA12 GLN 47 HG3 -0.02 0.00 0.08 -0.04 2.39 2.42 2ktaA12 GLN 47 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2ktaA12 GLN 47 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.66 2ktaA12 GLY 48 H -0.05 0.17 -0.65 -0.55 8.43 7.36 2ktaA12 GLY 48 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 2ktaA12 GLY 48 HA3 -0.04 0.09 0.58 -0.51 4.01 4.13 2ktaA12 LYS 49 H -0.06 0.65 0.06 -0.55 8.42 8.50 2ktaA12 LYS 49 HA -0.06 0.16 0.61 -0.75 4.32 4.28 2ktaA12 LYS 49 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 2ktaA12 LYS 49 HB3 -0.07 -0.07 -0.02 -0.04 1.79 1.58 2ktaA12 LYS 49 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.32 2ktaA12 LYS 49 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2ktaA12 LYS 49 HD2 -0.03 -0.00 -0.16 -0.04 1.69 1.45 2ktaA12 LYS 49 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 2ktaA12 LYS 49 HE2 -0.04 -0.06 -0.14 -0.04 2.99 2.71 2ktaA12 LYS 49 HE3 -0.04 -0.15 -1.31 -0.04 2.99 1.45 2ktaA12 LEU 50 H -0.10 0.14 -0.21 -0.55 8.37 7.65 2ktaA12 LEU 50 HA -0.13 0.14 0.69 -0.75 4.35 4.29 2ktaA12 LEU 50 HB2 -0.16 -0.05 -0.14 -0.04 1.64 1.25 2ktaA12 LEU 50 HB3 -0.21 0.06 -0.11 -0.04 1.64 1.34 2ktaA12 LEU 50 HG -0.15 -0.04 -0.08 -0.04 1.64 1.32 2ktaA12 LEU 50 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 2ktaA12 LEU 50 HD23 -0.19 -0.00 0.04 -0.04 0.89 0.70 2ktaA12 PRO 51 HA -0.09 0.24 0.70 -0.51 4.44 4.78 2ktaA12 PRO 51 HB2 -0.06 -0.21 0.08 -0.04 2.28 2.05 2ktaA12 PRO 51 HB3 -0.07 0.17 0.10 -0.04 2.02 2.18 2ktaA12 PRO 51 HG2 -0.11 -0.25 0.08 -0.04 2.03 1.70 2ktaA12 PRO 51 HG3 -0.11 0.13 0.08 -0.04 2.03 2.09 2ktaA12 PRO 51 HD2 -0.15 0.03 0.24 -0.04 3.68 3.76 2ktaA12 PRO 51 HD3 -0.12 0.33 0.20 -0.04 3.65 4.02 2ktaA12 ASN 52 H -0.07 0.24 0.15 -0.55 8.53 8.31 2ktaA12 ASN 52 HA -0.11 0.15 0.40 -0.75 4.76 4.45 2ktaA12 ASN 52 HB2 -0.06 0.10 0.10 -0.04 2.88 2.97 2ktaA12 ASN 52 HB3 -0.03 -0.00 0.08 -0.04 2.79 2.79 2ktaA12 ASN 52 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 2ktaA12 ASN 52 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.69 2ktaA12 ASP 53 H -0.04 0.06 -0.22 -0.55 8.40 7.65 2ktaA12 ASP 53 HA 0.03 0.12 0.30 -0.75 4.63 4.32 2ktaA12 ASP 53 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 2ktaA12 ASP 53 HB3 0.02 0.07 0.01 -0.04 2.70 2.75 2ktaA12 ARG 54 H -0.04 0.14 -0.21 -0.55 8.46 7.79 2ktaA12 ARG 54 HA 0.10 0.08 0.46 -0.75 4.34 4.23 2ktaA12 ARG 54 HB2 -0.22 -0.00 0.08 -0.04 1.90 1.72 2ktaA12 ARG 54 HB3 -0.08 0.08 0.06 -0.04 1.80 1.83 2ktaA12 ARG 54 HG2 0.18 0.00 -0.16 -0.04 1.67 1.65 2ktaA12 ARG 54 HG3 -0.58 -0.02 0.01 -0.04 1.67 1.04 2ktaA12 ARG 54 HD2 -0.24 0.04 -0.04 -0.04 3.22 2.94 2ktaA12 ARG 54 HD3 -0.24 -0.01 -0.05 -0.04 3.22 2.88 2ktaA12 ARG 55 H -0.00 0.31 -0.16 -0.55 8.46 8.06 2ktaA12 ARG 55 HA 0.55 0.02 0.33 -0.75 4.34 4.48 2ktaA12 ARG 55 HB2 -0.38 0.05 0.06 -0.04 1.90 1.58 2ktaA12 ARG 55 HB3 -0.13 0.04 0.11 -0.04 1.80 1.78 2ktaA12 ARG 55 HG2 -0.87 -0.03 0.01 -0.04 1.67 0.74 2ktaA12 ARG 55 HG3 -0.75 0.04 -0.04 -0.04 1.67 0.87 2ktaA12 ARG 55 HD2 -0.10 -0.00 -0.13 -0.04 3.22 2.95 2ktaA12 ARG 55 HD3 0.12 -0.03 -0.54 -0.04 3.22 2.73 2ktaA12 LEU 56 H 0.11 0.54 -0.45 -0.55 8.37 8.02 2ktaA12 LEU 56 HA 0.17 0.05 0.45 -0.75 4.35 4.26 2ktaA12 LEU 56 HB2 0.07 0.11 0.08 -0.04 1.64 1.86 2ktaA12 LEU 56 HB3 0.10 0.11 0.12 -0.04 1.64 1.93 2ktaA12 LEU 56 HG 0.10 -0.02 -0.09 -0.04 1.64 1.59 2ktaA12 LEU 56 HD13 0.08 -0.01 0.02 -0.04 0.93 0.99 2ktaA12 LEU 56 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2ktaA12 LEU 57 H 0.21 0.41 -0.07 -0.55 8.37 8.37 2ktaA12 LEU 57 HA 0.22 0.04 0.46 -0.75 4.35 4.32 2ktaA12 LEU 57 HB2 0.31 0.12 0.23 -0.04 1.64 2.26 2ktaA12 LEU 57 HB3 0.20 -0.04 -0.01 -0.04 1.64 1.75 2ktaA12 LEU 57 HG 0.05 -0.01 0.05 -0.04 1.64 1.70 2ktaA12 LEU 57 HD13 0.12 0.04 0.03 -0.04 0.93 1.07 2ktaA12 LEU 57 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 2ktaA12 LEU 58 H 0.42 0.47 -0.29 -0.55 8.37 8.42 2ktaA12 LEU 58 HA 0.31 0.01 0.46 -0.75 4.35 4.37 2ktaA12 LEU 58 HB2 0.71 0.17 0.10 -0.04 1.64 2.58 2ktaA12 LEU 58 HB3 0.27 -0.00 -0.08 -0.04 1.64 1.78 2ktaA12 LEU 58 HG 0.14 -0.01 -0.08 -0.04 1.64 1.65 2ktaA12 LEU 58 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2ktaA12 LEU 58 HD23 0.72 -0.01 -0.15 -0.04 0.89 1.41 2ktaA12 ASP 59 H 0.37 0.37 -0.25 -0.55 8.40 8.34 2ktaA12 ASP 59 HA 0.24 0.15 0.46 -0.75 4.63 4.73 2ktaA12 ASP 59 HB2 0.31 0.05 0.17 -0.04 2.71 3.20 2ktaA12 ASP 59 HB3 0.19 0.11 0.16 -0.04 2.70 3.13 2ktaA12 LYS 60 H 0.20 0.39 -0.24 -0.55 8.42 8.21 2ktaA12 LYS 60 HA 0.10 0.04 0.35 -0.75 4.32 4.06 2ktaA12 LYS 60 HB2 0.18 0.07 0.19 -0.04 1.87 2.27 2ktaA12 LYS 60 HB3 0.13 -0.01 -0.03 -0.04 1.79 1.84 2ktaA12 LYS 60 HG2 0.10 -0.06 0.01 -0.04 1.46 1.47 2ktaA12 LYS 60 HG3 0.08 -0.01 0.04 -0.04 1.46 1.54 2ktaA12 LYS 60 HD2 0.11 -0.03 -0.05 -0.04 1.69 1.68 2ktaA12 LYS 60 HD3 0.12 0.08 -0.05 -0.04 1.68 1.79 2ktaA12 LYS 60 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 2ktaA12 LYS 60 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 2ktaA12 ILE 61 H 0.16 0.32 -0.22 -0.55 8.25 7.96 2ktaA12 ILE 61 HA 0.02 0.09 0.51 -0.75 4.18 4.04 2ktaA12 ILE 61 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 2ktaA12 ILE 61 HG12 0.17 0.13 0.19 -0.04 1.49 1.93 2ktaA12 ILE 61 HG13 0.11 0.03 -0.15 -0.04 1.21 1.16 2ktaA12 ILE 61 HG23 -0.12 0.00 0.04 -0.04 0.93 0.81 2ktaA12 ILE 61 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.64 2ktaA12 GLY 62 H 0.11 0.16 -0.54 -0.55 8.43 7.63 2ktaA12 GLY 62 HA2 0.05 0.08 0.20 -0.51 4.01 3.84 2ktaA12 GLY 62 HA3 0.03 0.16 0.76 -0.51 4.01 4.45 2ktaA12 PHE 63 H 0.18 0.54 0.17 -0.55 8.34 8.68 2ktaA12 PHE 63 HA -0.16 0.09 0.78 -0.75 4.62 4.57 2ktaA12 PHE 63 HB2 -0.11 -0.02 0.00 -0.04 3.15 2.98 2ktaA12 PHE 63 HB3 -0.19 -0.07 -0.11 -0.04 3.06 2.65 2ktaA12 PHE 63 HD2 -0.94 -0.03 -0.18 -0.04 7.28 6.09 2ktaA12 PHE 63 HE2 -1.06 -0.07 -0.05 -0.04 7.38 6.15 2ktaA12 PHE 63 HZ -0.27 -0.03 -0.01 -0.04 7.32 6.96 2ktaA12 VAL 64 H -0.85 0.17 0.12 -0.55 8.24 7.13 2ktaA12 VAL 64 HA -0.13 0.19 0.86 -0.75 4.13 4.30 2ktaA12 VAL 64 HB -0.17 0.12 -0.04 -0.04 2.12 1.99 2ktaA12 VAL 64 HG13 -0.33 0.01 -0.01 -0.04 0.97 0.60 2ktaA12 VAL 64 HG23 -0.06 -0.11 -0.01 -0.04 0.95 0.73 2ktaA12 TRP 65 H 0.19 0.19 0.10 -0.55 7.97 7.91 2ktaA12 TRP 65 HA 0.00 0.16 0.73 -0.75 4.62 4.76 2ktaA12 TRP 65 HB2 0.04 0.04 0.03 -0.04 3.23 3.31 2ktaA12 TRP 65 HB3 0.07 0.03 0.12 -0.04 3.23 3.41 2ktaA12 TRP 65 HD1 0.10 0.03 -0.03 -0.04 7.22 7.27 2ktaA12 TRP 65 HE1 0.21 0.14 -0.03 -0.04 10.20 10.47 2ktaA12 TRP 65 HE3 0.16 0.04 0.01 -0.04 7.59 7.76 2ktaA12 TRP 65 HZ2 0.16 -0.04 -0.03 -0.04 7.44 7.48 2ktaA12 TRP 65 HZ3 0.05 -0.02 -0.15 -0.04 7.13 6.98 2ktaA12 TRP 65 HH2 -0.03 -0.06 -0.11 -0.04 7.19 6.95 2ktaA12 SER 66 H 0.02 -0.07 -0.20 -0.55 8.46 7.66 2ktaA12 SER 66 HA 0.00 -0.01 0.29 -0.75 4.49 4.02 2ktaA12 SER 66 HB2 -0.02 0.03 -0.20 -0.04 3.95 3.72 2ktaA12 SER 66 HB3 0.05 0.32 0.06 -0.04 3.93 4.32 2ktaA12 LEU 67 H 0.05 0.11 0.10 -0.55 8.37 8.09 2ktaA12 LEU 67 HA 0.07 0.19 0.63 -0.75 4.35 4.49 2ktaA12 LEU 67 HB2 0.17 -0.03 0.07 -0.04 1.64 1.81 2ktaA12 LEU 67 HB3 0.18 0.03 -0.13 -0.04 1.64 1.67 2ktaA12 LEU 67 HG 0.06 0.03 -0.03 -0.04 1.64 1.67 2ktaA12 LEU 67 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 2ktaA12 LEU 67 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2ktaA12 GLU 68 H 0.01 -0.04 -0.10 -0.55 8.60 7.92 2ktaA12 GLU 68 HA -0.15 0.01 0.31 -0.75 4.29 3.70 2ktaA12 GLU 68 HB2 -0.11 0.20 -0.02 -0.04 2.09 2.12 2ktaA12 GLU 68 HB3 -0.63 -0.01 -0.02 -0.04 1.99 1.28 2ktaA12 GLU 68 HG2 0.02 0.02 -0.44 -0.04 2.34 1.89 2ktaA12 GLU 68 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 2ktaA12 HIS 69 H 0.01 0.72 0.22 -0.55 8.41 8.82 2ktaA12 HIS 69 HA 0.07 0.13 0.88 -0.75 4.63 4.96 2ktaA12 HIS 69 HB2 0.05 0.05 0.21 -0.04 3.26 3.53 2ktaA12 HIS 69 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 2ktaA12 HIS 69 HD2 0.04 0.01 -0.07 -0.04 6.97 6.90 2ktaA12 HIS 69 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2ktaA12 HIS 70 H 0.15 0.18 -0.29 -0.55 8.41 7.90 2ktaA12 HIS 70 HA 0.01 0.02 0.26 -0.75 4.63 4.16 2ktaA12 HIS 70 HB2 -0.03 0.32 0.19 -0.04 3.26 3.71 2ktaA12 HIS 70 HB3 -0.15 -0.08 -0.01 -0.04 3.20 2.91 2ktaA12 HIS 70 HD2 -0.36 0.15 -0.51 -0.04 6.97 6.21 2ktaA12 HIS 70 HE1 -0.07 -0.02 -0.00 -0.04 7.75 7.61 2ktaA12 HIS 71 H 0.21 0.12 0.06 -0.55 8.41 8.26 2ktaA12 HIS 71 HA 0.12 -0.00 0.44 -0.75 4.63 4.44 2ktaA12 HIS 71 HB2 0.07 0.09 0.02 -0.04 3.26 3.40 2ktaA12 HIS 71 HB3 0.05 -0.01 0.11 -0.04 3.20 3.31 2ktaA12 HIS 71 HD2 -0.03 -0.03 0.06 -0.04 6.97 6.93 2ktaA12 HIS 71 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 2ktaA12 HIS 72 H 0.29 0.07 0.22 -0.55 8.41 8.44 2ktaA12 HIS 72 HA -0.11 0.11 0.62 -0.75 4.63 4.49 2ktaA12 HIS 72 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.18 2ktaA12 HIS 72 HB3 -0.20 0.04 0.02 -0.04 3.20 3.02 2ktaA12 HIS 72 HD2 -0.15 0.00 0.01 -0.04 6.97 6.79 2ktaA12 HIS 72 HE1 -0.03 -0.12 -0.01 -0.04 7.75 7.54 2ktaA12 HIS 73 H -0.35 0.18 0.18 -0.55 8.41 7.88 2ktaA12 HIS 73 HA -0.05 0.20 0.95 -0.75 4.63 4.98 2ktaA12 HIS 73 HB2 0.04 0.00 0.04 -0.04 3.26 3.30 2ktaA12 HIS 73 HB3 0.03 0.06 -0.10 -0.04 3.20 3.14 2ktaA12 HIS 73 HD2 0.02 -0.07 -0.27 -0.04 6.97 6.61 2ktaA12 HIS 73 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 2ktaA12 HIS 74 H 0.15 0.20 0.04 -0.55 8.41 8.26 2ktaA12 HIS 74 HA 0.05 0.24 0.66 -0.75 4.63 4.83 2ktaA12 HIS 74 HB2 0.07 0.01 0.08 -0.04 3.26 3.37 2ktaA12 HIS 74 HB3 0.05 0.03 0.06 -0.04 3.20 3.29 2ktaA12 HIS 74 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 2ktaA12 HIS 74 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70