============================================================================= 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 -7.137 4.468 -1.817 -99.200 -91.000 TRP6 9 1.020 -5.675 2.990 -0.702 -99.200 -91.000 TYR 13 0.840 -6.716 -1.395 4.366 -99.200 -91.000 PHE 19 1.000 0.496 -10.261 -2.724 -99.200 -91.000 TYR 23 0.840 3.111 -14.774 -2.741 -99.200 -91.000 PHE 26 1.000 2.929 -5.335 -3.098 -99.200 -91.000 TRP 37 1.040 -2.117 0.691 -3.835 -99.200 -91.000 TRP6 37 1.020 -0.673 0.834 -1.972 -99.200 -91.000 HIS 39 0.900 5.543 -1.200 -11.213 -99.200 -91.000 PHE 63 1.000 5.565 -3.011 1.439 -99.200 -91.000 TRP 65 1.040 8.103 0.618 5.157 -99.200 -91.000 TRP6 65 1.020 6.444 1.636 3.823 -99.200 -91.000 HIS 69 0.900 18.806 -3.591 3.399 -99.200 -91.000 HIS 70 0.900 14.283 -12.823 5.632 -99.200 -91.000 HIS 71 0.900 14.282 -6.889 9.872 -99.200 -91.000 HIS 72 0.900 18.065 -15.194 8.608 -99.200 -91.000 HIS 73 0.900 20.277 -10.996 17.192 -99.200 -91.000 HIS 74 0.900 17.681 -17.137 14.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA17 MET 1 HA -0.00 -0.09 0.21 -0.75 4.52 3.88 2ktaA17 MET 1 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 2ktaA17 MET 1 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2ktaA17 MET 1 HG2 -0.00 0.06 -0.39 -0.04 2.63 2.26 2ktaA17 MET 1 HG3 -0.00 -0.01 -0.05 -0.04 2.56 2.46 2ktaA17 MET 1 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 2ktaA17 ASN 2 H -0.00 0.07 0.07 -0.55 8.53 8.12 2ktaA17 ASN 2 HA 0.00 0.09 0.59 -0.75 4.76 4.68 2ktaA17 ASN 2 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 2ktaA17 ASN 2 HB3 0.00 0.03 -0.07 -0.04 2.79 2.71 2ktaA17 ASN 2 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.97 2ktaA17 ASN 2 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2ktaA17 GLN 3 H 0.00 0.14 0.15 -0.55 8.47 8.21 2ktaA17 GLN 3 HA 0.00 0.06 0.55 -0.75 4.36 4.22 2ktaA17 GLN 3 HB2 0.00 -0.03 0.20 -0.04 2.15 2.28 2ktaA17 GLN 3 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 2ktaA17 GLN 3 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 2ktaA17 GLN 3 HG3 0.00 0.04 0.10 -0.04 2.39 2.49 2ktaA17 GLN 3 HE21 0.00 -0.00 0.06 -0.04 6.97 6.99 2ktaA17 GLN 3 HE22 0.00 -0.01 0.03 -0.04 7.69 7.66 2ktaA17 ASN 4 H 0.01 0.20 0.16 -0.55 8.53 8.35 2ktaA17 ASN 4 HA 0.01 0.06 0.62 -0.75 4.76 4.70 2ktaA17 ASN 4 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 2ktaA17 ASN 4 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 2ktaA17 ASN 4 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 2ktaA17 ASN 4 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 2ktaA17 LEU 5 H 0.01 0.20 0.17 -0.55 8.37 8.20 2ktaA17 LEU 5 HA 0.01 0.03 0.31 -0.75 4.35 3.95 2ktaA17 LEU 5 HB2 0.02 0.13 -0.40 -0.04 1.64 1.34 2ktaA17 LEU 5 HB3 0.02 -0.23 0.24 -0.04 1.64 1.63 2ktaA17 LEU 5 HG 0.01 0.01 0.06 -0.04 1.64 1.68 2ktaA17 LEU 5 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2ktaA17 LEU 5 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2ktaA17 GLN 6 H 0.03 0.23 0.22 -0.55 8.47 8.40 2ktaA17 GLN 6 HA 0.03 0.15 0.73 -0.75 4.36 4.51 2ktaA17 GLN 6 HB2 0.04 -0.08 0.11 -0.04 2.15 2.17 2ktaA17 GLN 6 HB3 0.03 0.12 -0.12 -0.04 2.02 2.01 2ktaA17 GLN 6 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 2ktaA17 GLN 6 HG3 0.03 0.01 -0.13 -0.04 2.39 2.26 2ktaA17 GLN 6 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.86 2ktaA17 GLN 6 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2ktaA17 GLY 7 H 0.06 0.12 0.19 -0.55 8.43 8.26 2ktaA17 GLY 7 HA2 0.11 0.02 0.39 -0.51 4.01 4.02 2ktaA17 GLY 7 HA3 0.07 0.26 0.84 -0.51 4.01 4.67 2ktaA17 GLU 8 H 0.08 0.12 0.12 -0.55 8.60 8.38 2ktaA17 GLU 8 HA 0.06 0.15 0.29 -0.75 4.29 4.04 2ktaA17 GLU 8 HB2 0.02 0.11 0.07 -0.04 2.09 2.25 2ktaA17 GLU 8 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2ktaA17 GLU 8 HG2 -0.03 -0.09 -0.04 -0.04 2.34 2.14 2ktaA17 GLU 8 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2ktaA17 TRP 9 H 0.27 0.05 -0.39 -0.55 7.97 7.35 2ktaA17 TRP 9 HA 0.11 0.09 0.34 -0.75 4.62 4.41 2ktaA17 TRP 9 HB2 0.06 -0.02 0.08 -0.04 3.23 3.31 2ktaA17 TRP 9 HB3 0.05 0.07 -0.03 -0.04 3.23 3.28 2ktaA17 TRP 9 HD1 0.08 0.01 0.01 -0.04 7.22 7.28 2ktaA17 TRP 9 HE1 0.13 0.06 -0.00 -0.04 10.20 10.35 2ktaA17 TRP 9 HE3 0.13 -0.08 -0.04 -0.04 7.59 7.56 2ktaA17 TRP 9 HZ2 0.42 0.04 -0.01 -0.04 7.44 7.85 2ktaA17 TRP 9 HZ3 0.18 0.00 -0.05 -0.04 7.13 7.22 2ktaA17 TRP 9 HH2 0.70 0.04 -0.04 -0.04 7.19 7.86 2ktaA17 MET 10 H 0.27 0.24 -0.17 -0.55 8.47 8.26 2ktaA17 MET 10 HA 0.21 0.05 0.39 -0.75 4.52 4.41 2ktaA17 MET 10 HB2 0.09 -0.01 0.13 -0.04 2.15 2.32 2ktaA17 MET 10 HB3 0.11 0.15 0.14 -0.04 2.03 2.38 2ktaA17 MET 10 HG2 0.06 0.05 -0.01 -0.04 2.63 2.68 2ktaA17 MET 10 HG3 0.10 -0.02 -0.16 -0.04 2.56 2.44 2ktaA17 MET 10 HE3 0.04 -0.02 0.07 -0.04 2.10 2.15 2ktaA17 LYS 11 H 0.13 0.20 -0.34 -0.55 8.42 7.86 2ktaA17 LYS 11 HA 0.07 0.07 0.38 -0.75 4.32 4.08 2ktaA17 LYS 11 HB2 0.05 0.03 0.07 -0.04 1.87 1.98 2ktaA17 LYS 11 HB3 0.03 0.10 0.14 -0.04 1.79 2.02 2ktaA17 LYS 11 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2ktaA17 LYS 11 HG3 0.01 0.03 -0.01 -0.04 1.46 1.46 2ktaA17 LYS 11 HD2 -0.02 -0.05 -0.36 -0.04 1.69 1.23 2ktaA17 LYS 11 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.58 2ktaA17 LYS 11 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2ktaA17 LYS 11 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2ktaA17 ASN 12 H 0.05 0.71 -0.01 -0.55 8.53 8.73 2ktaA17 ASN 12 HA -0.13 -0.01 0.41 -0.75 4.76 4.27 2ktaA17 ASN 12 HB2 -0.31 0.08 0.12 -0.04 2.88 2.74 2ktaA17 ASN 12 HB3 -0.47 -0.05 0.00 -0.04 2.79 2.23 2ktaA17 ASN 12 HD21 -0.37 -0.03 -0.12 -0.04 7.03 6.48 2ktaA17 ASN 12 HD22 -0.12 -0.03 -0.11 -0.04 7.74 7.45 2ktaA17 TYR 13 H 0.30 0.57 -0.28 -0.55 8.29 8.32 2ktaA17 TYR 13 HA 0.03 0.02 0.44 -0.75 4.56 4.30 2ktaA17 TYR 13 HB2 0.45 -0.00 0.08 -0.04 3.06 3.54 2ktaA17 TYR 13 HB3 0.15 0.16 0.21 -0.04 2.98 3.46 2ktaA17 TYR 13 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 2ktaA17 TYR 13 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 2ktaA17 GLU 14 H 0.17 0.55 -0.03 -0.55 8.60 8.75 2ktaA17 GLU 14 HA -0.08 0.04 0.34 -0.75 4.29 3.84 2ktaA17 GLU 14 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 2ktaA17 GLU 14 HB3 0.11 0.01 0.12 -0.04 1.99 2.19 2ktaA17 GLU 14 HG2 0.08 0.18 0.28 -0.04 2.34 2.84 2ktaA17 GLU 14 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2ktaA17 GLU 15 H -0.05 0.40 -0.34 -0.55 8.60 8.05 2ktaA17 GLU 15 HA -0.04 0.07 0.46 -0.75 4.29 4.02 2ktaA17 GLU 15 HB2 -0.13 0.12 0.14 -0.04 2.09 2.17 2ktaA17 GLU 15 HB3 -0.10 -0.09 0.03 -0.04 1.99 1.78 2ktaA17 GLU 15 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.28 2ktaA17 GLU 15 HG3 -0.04 0.39 0.11 -0.04 2.34 2.76 2ktaA17 LEU 16 H -0.22 0.45 -0.23 -0.55 8.37 7.82 2ktaA17 LEU 16 HA -0.09 -0.00 0.41 -0.75 4.35 3.91 2ktaA17 LEU 16 HB2 -0.44 0.10 0.15 -0.04 1.64 1.40 2ktaA17 LEU 16 HB3 -0.40 0.10 0.08 -0.04 1.64 1.39 2ktaA17 LEU 16 HG -0.09 -0.07 0.01 -0.04 1.64 1.44 2ktaA17 LEU 16 HD13 -0.73 -0.00 -0.04 -0.04 0.93 0.12 2ktaA17 LEU 16 HD23 -0.24 -0.02 -0.08 -0.04 0.89 0.52 2ktaA17 LYS 17 H -0.31 0.59 -0.04 -0.55 8.42 8.11 2ktaA17 LYS 17 HA -0.25 0.05 0.35 -0.75 4.32 3.71 2ktaA17 LYS 17 HB2 -0.66 0.08 0.07 -0.04 1.87 1.32 2ktaA17 LYS 17 HB3 -0.20 0.08 0.12 -0.04 1.79 1.75 2ktaA17 LYS 17 HG2 -0.10 0.03 -0.11 -0.04 1.46 1.23 2ktaA17 LYS 17 HG3 -0.21 -0.00 0.03 -0.04 1.46 1.24 2ktaA17 LYS 17 HD2 -0.09 -0.05 -0.05 -0.04 1.69 1.46 2ktaA17 LYS 17 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2ktaA17 LYS 17 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2ktaA17 LYS 17 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.01 2ktaA17 SER 18 H -0.08 0.38 -0.30 -0.55 8.46 7.91 2ktaA17 SER 18 HA -0.04 0.14 0.61 -0.75 4.49 4.44 2ktaA17 SER 18 HB2 -0.00 0.07 0.10 -0.04 3.95 4.08 2ktaA17 SER 18 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2ktaA17 PHE 19 H 0.06 0.30 -0.21 -0.55 8.34 7.93 2ktaA17 PHE 19 HA -0.07 0.04 0.39 -0.75 4.62 4.23 2ktaA17 PHE 19 HB2 -0.10 0.12 0.16 -0.04 3.15 3.29 2ktaA17 PHE 19 HB3 -0.16 -0.01 0.18 -0.04 3.06 3.03 2ktaA17 PHE 19 HD2 -0.26 0.02 -0.13 -0.04 7.28 6.86 2ktaA17 PHE 19 HE2 -0.27 0.01 -0.12 -0.04 7.38 6.96 2ktaA17 PHE 19 HZ -0.25 0.01 -0.03 -0.04 7.32 7.02 2ktaA17 VAL 20 H -0.01 0.77 -0.03 -0.55 8.24 8.42 2ktaA17 VAL 20 HA -0.18 -0.06 0.38 -0.75 4.13 3.51 2ktaA17 VAL 20 HB -0.10 -0.06 0.02 -0.04 2.12 1.94 2ktaA17 VAL 20 HG13 -0.08 0.10 -0.08 -0.04 0.97 0.87 2ktaA17 VAL 20 HG23 -0.03 -0.03 -0.23 -0.04 0.95 0.61 2ktaA17 ARG 21 H -0.08 0.18 -0.47 -0.55 8.46 7.53 2ktaA17 ARG 21 HA -0.06 0.14 0.48 -0.75 4.34 4.14 2ktaA17 ARG 21 HB2 -0.05 0.13 0.21 -0.04 1.90 2.15 2ktaA17 ARG 21 HB3 -0.05 0.04 0.15 -0.04 1.80 1.90 2ktaA17 ARG 21 HG2 -0.04 0.02 0.13 -0.04 1.67 1.74 2ktaA17 ARG 21 HG3 -0.03 -0.07 0.06 -0.04 1.67 1.59 2ktaA17 ARG 21 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.05 2ktaA17 ARG 21 HD3 -0.04 0.08 -0.28 -0.04 3.22 2.93 2ktaA17 LYS 22 H -0.13 0.17 -0.49 -0.55 8.42 7.41 2ktaA17 LYS 22 HA -0.07 0.10 0.64 -0.75 4.32 4.23 2ktaA17 LYS 22 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 2ktaA17 LYS 22 HB3 -0.13 -0.02 0.22 -0.04 1.79 1.82 2ktaA17 LYS 22 HG2 0.04 0.02 -0.16 -0.04 1.46 1.32 2ktaA17 LYS 22 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 2ktaA17 LYS 22 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2ktaA17 LYS 22 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2ktaA17 LYS 22 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 2ktaA17 LYS 22 HE3 0.09 0.01 -0.02 -0.04 2.99 3.02 2ktaA17 TYR 23 H -0.29 0.75 0.22 -0.55 8.29 8.41 2ktaA17 TYR 23 HA -0.25 0.06 0.51 -0.75 4.56 4.13 2ktaA17 TYR 23 HB2 -1.26 -0.01 0.10 -0.04 3.06 1.85 2ktaA17 TYR 23 HB3 -0.51 0.22 -0.10 -0.04 2.98 2.55 2ktaA17 TYR 23 HD2 -0.19 0.02 -0.05 -0.04 7.15 6.89 2ktaA17 TYR 23 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.76 2ktaA17 ARG 24 H -0.18 0.10 -0.29 -0.55 8.46 7.54 2ktaA17 ARG 24 HA -0.13 0.24 0.46 -0.75 4.34 4.15 2ktaA17 ARG 24 HB2 -0.12 0.13 0.14 -0.04 1.90 2.01 2ktaA17 ARG 24 HB3 -0.10 -0.08 0.13 -0.04 1.80 1.71 2ktaA17 ARG 24 HG2 -0.10 0.05 -0.30 -0.04 1.67 1.28 2ktaA17 ARG 24 HG3 -0.07 -0.11 -0.03 -0.04 1.67 1.42 2ktaA17 ARG 24 HD2 -0.09 0.34 0.15 -0.04 3.22 3.58 2ktaA17 ARG 24 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 2ktaA17 ARG 25 H -0.17 0.04 0.06 -0.55 8.46 7.84 2ktaA17 ARG 25 HA -0.23 -0.11 0.28 -0.75 4.34 3.52 2ktaA17 ARG 25 HB2 -0.44 -0.13 -0.07 -0.04 1.90 1.22 2ktaA17 ARG 25 HB3 -0.22 0.34 0.16 -0.04 1.80 2.04 2ktaA17 ARG 25 HG2 -0.22 -0.12 0.14 -0.04 1.67 1.42 2ktaA17 ARG 25 HG3 -1.56 -0.07 0.08 -0.04 1.67 0.08 2ktaA17 ARG 25 HD2 -0.41 -0.07 0.04 -0.04 3.22 2.74 2ktaA17 ARG 25 HD3 -0.18 0.10 0.00 -0.04 3.22 3.10 2ktaA17 PHE 26 H -0.00 0.05 0.04 -0.55 8.34 7.88 2ktaA17 PHE 26 HA 0.35 0.13 0.58 -0.75 4.62 4.93 2ktaA17 PHE 26 HB2 0.15 0.07 -0.09 -0.04 3.15 3.24 2ktaA17 PHE 26 HB3 0.13 -0.10 -0.10 -0.04 3.06 2.94 2ktaA17 PHE 26 HD2 0.25 0.04 -0.07 -0.04 7.28 7.46 2ktaA17 PHE 26 HE2 -0.13 -0.04 -0.10 -0.04 7.38 7.07 2ktaA17 PHE 26 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.13 2ktaA17 PRO 27 HA 0.09 0.16 0.44 -0.51 4.44 4.63 2ktaA17 PRO 27 HB2 0.13 -0.10 0.10 -0.04 2.28 2.36 2ktaA17 PRO 27 HB3 0.11 0.06 0.09 -0.04 2.02 2.25 2ktaA17 PRO 27 HG2 0.23 0.00 0.08 -0.04 2.03 2.30 2ktaA17 PRO 27 HG3 0.31 0.14 0.08 -0.04 2.03 2.52 2ktaA17 PRO 27 HD2 0.35 -0.05 0.15 -0.04 3.68 4.08 2ktaA17 PRO 27 HD3 0.42 0.26 0.17 -0.04 3.65 4.46 2ktaA17 LYS 28 H 0.14 0.02 -0.12 -0.55 8.42 7.91 2ktaA17 LYS 28 HA 0.08 0.14 0.23 -0.75 4.32 4.03 2ktaA17 LYS 28 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 2ktaA17 LYS 28 HB3 0.05 0.26 0.12 -0.04 1.79 2.18 2ktaA17 LYS 28 HG2 0.06 -0.06 -0.19 -0.04 1.46 1.23 2ktaA17 LYS 28 HG3 0.04 -0.04 -0.10 -0.04 1.46 1.32 2ktaA17 LYS 28 HD2 0.04 0.06 -0.09 -0.04 1.69 1.66 2ktaA17 LYS 28 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 2ktaA17 LYS 28 HE2 0.04 -0.04 -0.08 -0.04 2.99 2.87 2ktaA17 LYS 28 HE3 0.04 0.03 -0.03 -0.04 2.99 2.98 2ktaA17 SER 29 H 0.05 0.29 0.16 -0.55 8.46 8.41 2ktaA17 SER 29 HA -0.14 0.03 0.38 -0.75 4.49 4.01 2ktaA17 SER 29 HB2 -0.04 -0.16 0.22 -0.04 3.95 3.93 2ktaA17 SER 29 HB3 -0.17 0.31 0.08 -0.04 3.93 4.11 2ktaA17 THR 30 H 0.06 0.19 0.15 -0.55 8.28 8.13 2ktaA17 THR 30 HA 0.04 0.07 0.36 -0.75 4.39 4.10 2ktaA17 THR 30 HB 0.03 0.10 0.24 -0.04 4.32 4.64 2ktaA17 THR 30 HG23 0.02 0.00 0.10 -0.04 1.22 1.31 2ktaA17 GLU 31 H -0.05 -0.11 -0.40 -0.55 8.60 7.49 2ktaA17 GLU 31 HA -0.03 0.24 0.65 -0.75 4.29 4.39 2ktaA17 GLU 31 HB2 -0.15 -0.03 -0.03 -0.04 2.09 1.84 2ktaA17 GLU 31 HB3 -0.19 -0.24 0.05 -0.04 1.99 1.57 2ktaA17 GLU 31 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 2ktaA17 GLU 31 HG3 -0.07 0.04 0.04 -0.04 2.34 2.30 2ktaA17 GLY 32 H -0.13 0.12 0.08 -0.55 8.43 7.96 2ktaA17 GLY 32 HA2 -0.05 0.28 0.53 -0.51 4.01 4.25 2ktaA17 GLY 32 HA3 -0.08 0.02 0.44 -0.51 4.01 3.87 2ktaA17 ASN 33 H -0.08 0.24 0.15 -0.55 8.53 8.30 2ktaA17 ASN 33 HA -0.04 0.15 0.41 -0.75 4.76 4.52 2ktaA17 ASN 33 HB2 -0.04 0.04 0.07 -0.04 2.88 2.91 2ktaA17 ASN 33 HB3 -0.05 0.09 0.13 -0.04 2.79 2.91 2ktaA17 ASN 33 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.88 2ktaA17 ASN 33 HD22 -0.10 0.05 -0.04 -0.04 7.74 7.61 2ktaA17 LEU 34 H -0.14 0.09 -0.26 -0.55 8.37 7.51 2ktaA17 LEU 34 HA -0.05 0.13 0.47 -0.75 4.35 4.14 2ktaA17 LEU 34 HB2 -0.27 -0.05 -0.03 -0.04 1.64 1.25 2ktaA17 LEU 34 HB3 0.10 0.09 -0.04 -0.04 1.64 1.75 2ktaA17 LEU 34 HG -0.21 -0.07 -0.01 -0.04 1.64 1.31 2ktaA17 LEU 34 HD13 -0.41 0.03 -0.14 -0.04 0.93 0.37 2ktaA17 LEU 34 HD23 -0.24 0.02 -0.03 -0.04 0.89 0.60 2ktaA17 GLY 35 H -0.17 0.17 -0.61 -0.55 8.43 7.27 2ktaA17 GLY 35 HA2 -0.41 0.09 0.46 -0.51 4.01 3.64 2ktaA17 GLY 35 HA3 -0.14 0.10 0.16 -0.51 4.01 3.62 2ktaA17 GLY 36 H -0.04 0.31 -0.30 -0.55 8.43 7.86 2ktaA17 GLY 36 HA2 0.09 0.08 0.53 -0.51 4.01 4.19 2ktaA17 GLY 36 HA3 0.00 0.08 0.28 -0.51 4.01 3.87 2ktaA17 TRP 37 H 0.08 0.55 -0.10 -0.55 7.97 7.96 2ktaA17 TRP 37 HA -0.15 0.02 0.43 -0.75 4.62 4.16 2ktaA17 TRP 37 HB2 -0.19 0.04 0.14 -0.04 3.23 3.17 2ktaA17 TRP 37 HB3 -0.18 0.13 0.13 -0.04 3.23 3.26 2ktaA17 TRP 37 HD1 -0.41 -0.02 -0.02 -0.04 7.22 6.74 2ktaA17 TRP 37 HE1 -1.19 -0.03 -0.04 -0.04 10.20 8.90 2ktaA17 TRP 37 HE3 -0.04 0.06 -0.25 -0.04 7.59 7.31 2ktaA17 TRP 37 HZ2 0.65 -0.03 -0.05 -0.04 7.44 7.97 2ktaA17 TRP 37 HZ3 -0.07 0.05 -0.09 -0.04 7.13 6.97 2ktaA17 TRP 37 HH2 0.18 0.02 -0.08 -0.04 7.19 7.27 2ktaA17 CYS 38 H -0.07 0.60 -0.21 -0.55 8.50 8.27 2ktaA17 CYS 38 HA -0.02 0.03 0.37 -0.75 4.58 4.20 2ktaA17 CYS 38 HB2 -0.76 0.01 0.10 -0.04 2.97 2.27 2ktaA17 CYS 38 HB3 -0.46 0.08 0.17 -0.04 2.97 2.72 2ktaA17 HIS 39 H -0.15 0.51 -0.16 -0.55 8.41 8.07 2ktaA17 HIS 39 HA -0.06 0.04 0.39 -0.75 4.63 4.25 2ktaA17 HIS 39 HB2 -0.09 0.04 0.24 -0.04 3.26 3.42 2ktaA17 HIS 39 HB3 -0.07 -0.02 0.00 -0.04 3.20 3.07 2ktaA17 HIS 39 HD2 -0.03 0.01 0.05 -0.04 6.97 6.95 2ktaA17 HIS 39 HE1 -0.04 -0.15 0.05 -0.04 7.75 7.56 2ktaA17 THR 40 H -0.07 0.73 -0.17 -0.55 8.28 8.22 2ktaA17 THR 40 HA -0.08 0.01 0.42 -0.75 4.39 3.98 2ktaA17 THR 40 HB -0.33 0.09 0.16 -0.04 4.32 4.20 2ktaA17 THR 40 HG23 -0.16 -0.03 -0.04 -0.04 1.22 0.94 2ktaA17 GLN 41 H -0.34 0.62 -0.21 -0.55 8.47 7.99 2ktaA17 GLN 41 HA -0.30 -0.08 0.29 -0.75 4.36 3.52 2ktaA17 GLN 41 HB2 -0.65 0.28 0.18 -0.04 2.15 1.92 2ktaA17 GLN 41 HB3 -0.20 0.03 -0.03 -0.04 2.02 1.78 2ktaA17 GLN 41 HG2 -0.83 0.00 -0.03 -0.04 2.40 1.50 2ktaA17 GLN 41 HG3 -0.27 -0.08 0.03 -0.04 2.39 2.04 2ktaA17 GLN 41 HE21 -1.54 0.47 0.09 -0.04 6.97 5.95 2ktaA17 GLN 41 HE22 -1.34 -0.08 -0.02 -0.04 7.69 6.21 2ktaA17 ARG 42 H -0.08 0.46 -0.37 -0.55 8.46 7.92 2ktaA17 ARG 42 HA 0.02 0.03 0.44 -0.75 4.34 4.07 2ktaA17 ARG 42 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 2ktaA17 ARG 42 HB3 0.02 0.18 0.14 -0.04 1.80 2.09 2ktaA17 ARG 42 HG2 0.04 -0.04 0.09 -0.04 1.67 1.72 2ktaA17 ARG 42 HG3 0.05 -0.00 0.03 -0.04 1.67 1.71 2ktaA17 ARG 42 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2ktaA17 ARG 42 HD3 0.01 -0.01 -0.40 -0.04 3.22 2.78 2ktaA17 LYS 43 H -0.05 0.42 -0.21 -0.55 8.42 8.03 2ktaA17 LYS 43 HA -0.01 0.11 0.68 -0.75 4.32 4.35 2ktaA17 LYS 43 HB2 -0.04 0.13 0.15 -0.04 1.87 2.07 2ktaA17 LYS 43 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.72 2ktaA17 LYS 43 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2ktaA17 LYS 43 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2ktaA17 LYS 43 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 2ktaA17 LYS 43 HD3 -0.01 0.02 0.11 -0.04 1.68 1.75 2ktaA17 LYS 43 HE2 -0.03 -0.00 -0.15 -0.04 2.99 2.76 2ktaA17 LYS 43 HE3 -0.05 0.09 0.18 -0.04 2.99 3.17 2ktaA17 MET 44 H -0.08 0.45 -0.03 -0.55 8.47 8.26 2ktaA17 MET 44 HA -0.04 0.03 0.28 -0.75 4.52 4.04 2ktaA17 MET 44 HB2 -0.10 0.13 0.11 -0.04 2.15 2.25 2ktaA17 MET 44 HB3 -0.04 -0.07 -0.08 -0.04 2.03 1.79 2ktaA17 MET 44 HG2 -0.17 0.36 -0.25 -0.04 2.63 2.53 2ktaA17 MET 44 HG3 -0.21 -0.04 -0.12 -0.04 2.56 2.14 2ktaA17 MET 44 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.91 2ktaA17 ARG 45 H -0.02 0.53 -0.30 -0.55 8.46 8.12 2ktaA17 ARG 45 HA -0.01 -0.02 0.50 -0.75 4.34 4.06 2ktaA17 ARG 45 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 2ktaA17 ARG 45 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 2ktaA17 ARG 45 HG2 0.01 0.20 0.07 -0.04 1.67 1.91 2ktaA17 ARG 45 HG3 0.01 0.02 -0.12 -0.04 1.67 1.53 2ktaA17 ARG 45 HD2 0.07 -0.02 0.00 -0.04 3.22 3.24 2ktaA17 ARG 45 HD3 0.04 0.02 0.03 -0.04 3.22 3.28 2ktaA17 LYS 46 H -0.01 0.24 -0.26 -0.55 8.42 7.84 2ktaA17 LYS 46 HA -0.01 0.09 0.53 -0.75 4.32 4.18 2ktaA17 LYS 46 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 2ktaA17 LYS 46 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 2ktaA17 LYS 46 HG2 -0.00 -0.01 0.11 -0.04 1.46 1.52 2ktaA17 LYS 46 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2ktaA17 LYS 46 HD2 -0.00 0.04 -0.20 -0.04 1.69 1.48 2ktaA17 LYS 46 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2ktaA17 LYS 46 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2ktaA17 LYS 46 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.94 2ktaA17 GLN 47 H -0.01 0.57 -0.11 -0.55 8.47 8.37 2ktaA17 GLN 47 HA -0.01 0.09 0.58 -0.75 4.36 4.27 2ktaA17 GLN 47 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.13 2ktaA17 GLN 47 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2ktaA17 GLN 47 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 2ktaA17 GLN 47 HG3 -0.02 0.19 -0.02 -0.04 2.39 2.50 2ktaA17 GLN 47 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.92 2ktaA17 GLN 47 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.56 2ktaA17 GLY 48 H -0.01 0.11 -0.63 -0.55 8.43 7.36 2ktaA17 GLY 48 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 2ktaA17 GLY 48 HA3 -0.01 0.08 0.42 -0.51 4.01 3.99 2ktaA17 LYS 49 H -0.00 0.49 -0.02 -0.55 8.42 8.34 2ktaA17 LYS 49 HA 0.01 0.21 0.79 -0.75 4.32 4.57 2ktaA17 LYS 49 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 2ktaA17 LYS 49 HB3 0.01 0.07 -0.10 -0.04 1.79 1.73 2ktaA17 LYS 49 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.44 2ktaA17 LYS 49 HG3 -0.00 -0.06 -0.15 -0.04 1.46 1.20 2ktaA17 LYS 49 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2ktaA17 LYS 49 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2ktaA17 LYS 49 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 2ktaA17 LYS 49 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2ktaA17 LEU 50 H 0.01 0.16 -0.13 -0.55 8.37 7.86 2ktaA17 LEU 50 HA 0.06 0.06 0.44 -0.75 4.35 4.16 2ktaA17 LEU 50 HB2 0.01 -0.00 -0.19 -0.04 1.64 1.42 2ktaA17 LEU 50 HB3 0.04 0.00 -0.21 -0.04 1.64 1.43 2ktaA17 LEU 50 HG -0.03 -0.05 -0.04 -0.04 1.64 1.48 2ktaA17 LEU 50 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2ktaA17 LEU 50 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 2ktaA17 PRO 51 HA 0.02 0.16 0.59 -0.51 4.44 4.70 2ktaA17 PRO 51 HB2 0.02 -0.39 0.12 -0.04 2.28 2.00 2ktaA17 PRO 51 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 2ktaA17 PRO 51 HG2 0.08 -0.00 0.11 -0.04 2.03 2.18 2ktaA17 PRO 51 HG3 0.06 0.16 0.10 -0.04 2.03 2.31 2ktaA17 PRO 51 HD2 0.20 0.04 0.18 -0.04 3.68 4.06 2ktaA17 PRO 51 HD3 0.15 0.22 0.26 -0.04 3.65 4.24 2ktaA17 ASN 52 H 0.02 0.31 0.19 -0.55 8.53 8.49 2ktaA17 ASN 52 HA 0.03 0.13 0.43 -0.75 4.76 4.60 2ktaA17 ASN 52 HB2 0.00 -0.02 0.11 -0.04 2.88 2.94 2ktaA17 ASN 52 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 2ktaA17 ASN 52 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.97 2ktaA17 ASN 52 HD22 -0.02 0.07 0.00 -0.04 7.74 7.74 2ktaA17 ASP 53 H 0.01 0.10 -0.18 -0.55 8.40 7.78 2ktaA17 ASP 53 HA 0.02 0.14 0.46 -0.75 4.63 4.50 2ktaA17 ASP 53 HB2 -0.05 -0.06 0.07 -0.04 2.71 2.63 2ktaA17 ASP 53 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 2ktaA17 ARG 54 H 0.05 0.09 -0.24 -0.55 8.46 7.81 2ktaA17 ARG 54 HA 0.15 0.05 0.33 -0.75 4.34 4.12 2ktaA17 ARG 54 HB2 0.09 -0.06 0.12 -0.04 1.90 2.02 2ktaA17 ARG 54 HB3 0.34 0.12 -0.03 -0.04 1.80 2.20 2ktaA17 ARG 54 HG2 0.11 -0.02 0.01 -0.04 1.67 1.74 2ktaA17 ARG 54 HG3 0.64 0.01 0.00 -0.04 1.67 2.29 2ktaA17 ARG 54 HD2 0.83 0.04 -0.07 -0.04 3.22 3.98 2ktaA17 ARG 54 HD3 0.36 -0.08 0.08 -0.04 3.22 3.55 2ktaA17 ARG 55 H 0.17 0.44 -0.31 -0.55 8.46 8.20 2ktaA17 ARG 55 HA 0.50 0.04 0.42 -0.75 4.34 4.55 2ktaA17 ARG 55 HB2 0.11 0.06 0.04 -0.04 1.90 2.07 2ktaA17 ARG 55 HB3 0.08 0.13 0.12 -0.04 1.80 2.08 2ktaA17 ARG 55 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.55 2ktaA17 ARG 55 HG3 -0.14 0.00 -0.04 -0.04 1.67 1.45 2ktaA17 ARG 55 HD2 -0.09 0.02 -0.13 -0.04 3.22 2.98 2ktaA17 ARG 55 HD3 0.10 -0.04 -0.18 -0.04 3.22 3.06 2ktaA17 LEU 56 H 0.14 0.53 -0.21 -0.55 8.37 8.29 2ktaA17 LEU 56 HA 0.20 0.07 0.50 -0.75 4.35 4.37 2ktaA17 LEU 56 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 2ktaA17 LEU 56 HB3 0.09 0.09 0.20 -0.04 1.64 1.98 2ktaA17 LEU 56 HG 0.09 -0.01 -0.20 -0.04 1.64 1.48 2ktaA17 LEU 56 HD13 0.09 -0.01 0.04 -0.04 0.93 1.01 2ktaA17 LEU 56 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2ktaA17 LEU 57 H 0.15 0.65 -0.00 -0.55 8.37 8.62 2ktaA17 LEU 57 HA 0.13 0.04 0.42 -0.75 4.35 4.18 2ktaA17 LEU 57 HB2 0.22 0.03 0.13 -0.04 1.64 1.98 2ktaA17 LEU 57 HB3 0.27 -0.02 0.01 -0.04 1.64 1.86 2ktaA17 LEU 57 HG 0.08 0.45 -0.05 -0.04 1.64 2.07 2ktaA17 LEU 57 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 2ktaA17 LEU 57 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2ktaA17 LEU 58 H 0.23 0.63 -0.28 -0.55 8.37 8.41 2ktaA17 LEU 58 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 2ktaA17 LEU 58 HB2 0.18 0.08 0.11 -0.04 1.64 1.96 2ktaA17 LEU 58 HB3 0.20 0.11 0.11 -0.04 1.64 2.02 2ktaA17 LEU 58 HG -0.78 0.01 -0.14 -0.04 1.64 0.68 2ktaA17 LEU 58 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.51 2ktaA17 LEU 58 HD23 -0.54 -0.01 -0.07 -0.04 0.89 0.23 2ktaA17 ASP 59 H 0.36 0.43 -0.18 -0.55 8.40 8.46 2ktaA17 ASP 59 HA 0.20 0.21 0.49 -0.75 4.63 4.77 2ktaA17 ASP 59 HB2 0.78 0.04 0.17 -0.04 2.71 3.67 2ktaA17 ASP 59 HB3 0.31 0.07 0.16 -0.04 2.70 3.20 2ktaA17 LYS 60 H 0.15 0.46 -0.32 -0.55 8.42 8.16 2ktaA17 LYS 60 HA 0.09 0.03 0.35 -0.75 4.32 4.04 2ktaA17 LYS 60 HB2 0.09 -0.03 0.08 -0.04 1.87 1.97 2ktaA17 LYS 60 HB3 0.09 0.07 0.18 -0.04 1.79 2.09 2ktaA17 LYS 60 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 2ktaA17 LYS 60 HG3 0.06 -0.07 -0.01 -0.04 1.46 1.40 2ktaA17 LYS 60 HD2 0.05 0.11 -0.37 -0.04 1.69 1.44 2ktaA17 LYS 60 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.54 2ktaA17 LYS 60 HE2 0.09 0.01 0.03 -0.04 2.99 3.09 2ktaA17 LYS 60 HE3 0.09 -0.04 -0.02 -0.04 2.99 2.98 2ktaA17 ILE 61 H 0.05 0.45 -0.17 -0.55 8.25 8.03 2ktaA17 ILE 61 HA 0.00 0.06 0.44 -0.75 4.18 3.93 2ktaA17 ILE 61 HB -0.06 0.00 0.13 -0.04 1.89 1.92 2ktaA17 ILE 61 HG12 0.00 0.26 0.25 -0.04 1.49 1.96 2ktaA17 ILE 61 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 2ktaA17 ILE 61 HG23 -0.05 -0.01 0.04 -0.04 0.93 0.87 2ktaA17 ILE 61 HD13 -0.15 -0.05 -0.11 -0.04 0.88 0.52 2ktaA17 GLY 62 H 0.04 0.21 -0.74 -0.55 8.43 7.40 2ktaA17 GLY 62 HA2 0.01 0.04 0.16 -0.51 4.01 3.71 2ktaA17 GLY 62 HA3 -0.02 0.19 0.73 -0.51 4.01 4.39 2ktaA17 PHE 63 H 0.05 0.31 0.05 -0.55 8.34 8.20 2ktaA17 PHE 63 HA -0.23 0.04 0.67 -0.75 4.62 4.36 2ktaA17 PHE 63 HB2 -0.26 -0.05 -0.01 -0.04 3.15 2.79 2ktaA17 PHE 63 HB3 -0.46 0.02 -0.15 -0.04 3.06 2.43 2ktaA17 PHE 63 HD2 -0.99 -0.06 -0.26 -0.04 7.28 5.93 2ktaA17 PHE 63 HE2 -0.15 -0.09 -0.09 -0.04 7.38 7.01 2ktaA17 PHE 63 HZ 0.15 -0.00 -0.05 -0.04 7.32 7.37 2ktaA17 VAL 64 H -0.58 0.21 0.12 -0.55 8.24 7.45 2ktaA17 VAL 64 HA -0.14 0.10 0.82 -0.75 4.13 4.15 2ktaA17 VAL 64 HB -0.12 0.07 0.01 -0.04 2.12 2.04 2ktaA17 VAL 64 HG13 -0.24 0.02 0.01 -0.04 0.97 0.72 2ktaA17 VAL 64 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.83 2ktaA17 TRP 65 H 0.21 0.14 0.14 -0.55 7.97 7.92 2ktaA17 TRP 65 HA 0.18 0.12 0.41 -0.75 4.62 4.58 2ktaA17 TRP 65 HB2 0.08 -0.02 0.06 -0.04 3.23 3.30 2ktaA17 TRP 65 HB3 0.14 -0.00 0.03 -0.04 3.23 3.36 2ktaA17 TRP 65 HD1 0.11 -0.02 0.10 -0.04 7.22 7.37 2ktaA17 TRP 65 HE1 0.15 0.00 0.05 -0.04 10.20 10.37 2ktaA17 TRP 65 HE3 0.26 0.00 -0.04 -0.04 7.59 7.77 2ktaA17 TRP 65 HZ2 0.13 0.26 0.11 -0.04 7.44 7.90 2ktaA17 TRP 65 HZ3 0.09 -0.03 -0.06 -0.04 7.13 7.10 2ktaA17 TRP 65 HH2 0.09 -0.07 0.02 -0.04 7.19 7.19 2ktaA17 SER 66 H 0.16 -0.01 -0.06 -0.55 8.46 8.01 2ktaA17 SER 66 HA 0.03 0.06 0.44 -0.75 4.49 4.27 2ktaA17 SER 66 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 2ktaA17 SER 66 HB3 -0.23 0.06 -0.02 -0.04 3.93 3.69 2ktaA17 LEU 67 H 0.09 0.14 0.18 -0.55 8.37 8.23 2ktaA17 LEU 67 HA 0.05 0.17 0.63 -0.75 4.35 4.45 2ktaA17 LEU 67 HB2 0.09 0.08 0.09 -0.04 1.64 1.85 2ktaA17 LEU 67 HB3 0.11 -0.04 0.16 -0.04 1.64 1.84 2ktaA17 LEU 67 HG 0.07 -0.00 -0.21 -0.04 1.64 1.45 2ktaA17 LEU 67 HD13 0.04 -0.01 0.06 -0.04 0.93 0.99 2ktaA17 LEU 67 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 2ktaA17 GLU 68 H 0.04 0.27 0.16 -0.55 8.60 8.52 2ktaA17 GLU 68 HA 0.01 0.05 0.32 -0.75 4.29 3.91 2ktaA17 GLU 68 HB2 0.02 -0.02 -0.13 -0.04 2.09 1.92 2ktaA17 GLU 68 HB3 0.01 0.18 -0.02 -0.04 1.99 2.11 2ktaA17 GLU 68 HG2 -0.06 0.00 0.18 -0.04 2.34 2.42 2ktaA17 GLU 68 HG3 -0.02 -0.00 0.12 -0.04 2.34 2.39 2ktaA17 HIS 69 H 0.16 0.14 -0.91 -0.55 8.41 7.25 2ktaA17 HIS 69 HA 0.02 0.22 0.71 -0.75 4.63 4.83 2ktaA17 HIS 69 HB2 -0.00 -0.06 -0.18 -0.04 3.26 2.98 2ktaA17 HIS 69 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2ktaA17 HIS 69 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.92 2ktaA17 HIS 69 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 2ktaA17 HIS 70 H 0.08 0.22 -0.62 -0.55 8.41 7.55 2ktaA17 HIS 70 HA -0.18 0.03 0.40 -0.75 4.63 4.13 2ktaA17 HIS 70 HB2 -0.04 -0.03 0.01 -0.04 3.26 3.16 2ktaA17 HIS 70 HB3 0.03 0.01 0.04 -0.04 3.20 3.23 2ktaA17 HIS 70 HD2 -0.09 -0.00 0.01 -0.04 6.97 6.85 2ktaA17 HIS 70 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2ktaA17 HIS 71 H -0.47 0.11 0.19 -0.55 8.41 7.68 2ktaA17 HIS 71 HA -0.02 0.02 0.26 -0.75 4.63 4.13 2ktaA17 HIS 71 HB2 -0.18 -0.00 0.14 -0.04 3.26 3.18 2ktaA17 HIS 71 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.05 2ktaA17 HIS 71 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.94 2ktaA17 HIS 71 HE1 0.03 -0.01 0.02 -0.04 7.75 7.74 2ktaA17 HIS 72 H 0.11 0.19 0.07 -0.55 8.41 8.24 2ktaA17 HIS 72 HA -0.14 0.13 0.71 -0.75 4.63 4.58 2ktaA17 HIS 72 HB2 -0.04 0.07 0.05 -0.04 3.26 3.30 2ktaA17 HIS 72 HB3 -0.06 -0.07 0.09 -0.04 3.20 3.11 2ktaA17 HIS 72 HD2 0.04 0.03 -0.25 -0.04 6.97 6.75 2ktaA17 HIS 72 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.59 2ktaA17 HIS 73 H 0.02 0.20 -0.01 -0.55 8.41 8.08 2ktaA17 HIS 73 HA 0.04 0.13 0.65 -0.75 4.63 4.69 2ktaA17 HIS 73 HB2 0.00 -0.01 0.07 -0.04 3.26 3.28 2ktaA17 HIS 73 HB3 0.08 0.01 0.01 -0.04 3.20 3.26 2ktaA17 HIS 73 HD2 0.08 -0.00 -0.10 -0.04 6.97 6.90 2ktaA17 HIS 73 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2ktaA17 HIS 74 H -0.09 0.14 -0.26 -0.55 8.41 7.65 2ktaA17 HIS 74 HA 0.01 0.23 0.38 -0.75 4.63 4.50 2ktaA17 HIS 74 HB2 0.04 0.03 0.04 -0.04 3.26 3.33 2ktaA17 HIS 74 HB3 0.06 0.06 -0.16 -0.04 3.20 3.12 2ktaA17 HIS 74 HD2 0.07 0.02 0.01 -0.04 6.97 7.02 2ktaA17 HIS 74 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71