============================================================================= 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 -7.195 2.842 0.648 -99.200 -91.000 TRP6 9 1.020 -5.366 1.348 0.685 -99.200 -91.000 TYR 13 0.840 -6.618 -1.810 4.734 -99.200 -91.000 PHE 19 1.000 0.867 -10.267 -3.248 -99.200 -91.000 TYR 23 0.840 1.108 -15.631 -1.612 -99.200 -91.000 PHE 26 1.000 2.929 -5.085 -4.470 -99.200 -91.000 TRP 37 1.040 -3.135 1.070 -4.077 -99.200 -91.000 TRP6 37 1.020 -1.541 1.038 -2.341 -99.200 -91.000 HIS 39 0.900 3.828 -0.532 -12.084 -99.200 -91.000 PHE 63 1.000 4.613 -2.331 0.889 -99.200 -91.000 TRP 65 1.040 7.429 1.390 5.221 -99.200 -91.000 TRP6 65 1.020 5.687 2.305 3.919 -99.200 -91.000 HIS 69 0.900 15.424 1.434 -4.541 -99.200 -91.000 HIS 70 0.900 21.480 -3.815 -5.474 -99.200 -91.000 HIS 71 0.900 24.772 2.597 0.384 -99.200 -91.000 HIS 72 0.900 28.062 -2.589 -3.139 -99.200 -91.000 HIS 73 0.900 26.217 -2.192 7.042 -99.200 -91.000 HIS 74 0.900 32.700 -6.251 2.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA16 MET 1 HA 0.02 -0.13 0.21 -0.75 4.52 3.87 2ktaA16 MET 1 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.10 2ktaA16 MET 1 HB3 0.02 0.05 -0.20 -0.04 2.03 1.86 2ktaA16 MET 1 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 2ktaA16 MET 1 HG3 0.02 0.01 0.02 -0.04 2.56 2.56 2ktaA16 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2ktaA16 ASN 2 H 0.02 0.08 0.10 -0.55 8.53 8.17 2ktaA16 ASN 2 HA 0.01 0.13 0.59 -0.75 4.76 4.73 2ktaA16 ASN 2 HB2 0.01 -0.07 0.15 -0.04 2.88 2.93 2ktaA16 ASN 2 HB3 0.01 0.00 0.02 -0.04 2.79 2.77 2ktaA16 ASN 2 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 2ktaA16 ASN 2 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2ktaA16 GLN 3 H 0.03 0.11 -0.01 -0.55 8.47 8.05 2ktaA16 GLN 3 HA 0.02 0.18 0.77 -0.75 4.36 4.58 2ktaA16 GLN 3 HB2 0.04 -0.06 -0.02 -0.04 2.15 2.07 2ktaA16 GLN 3 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 2ktaA16 GLN 3 HG2 0.02 0.12 -0.06 -0.04 2.40 2.43 2ktaA16 GLN 3 HG3 0.02 -0.11 -0.41 -0.04 2.39 1.85 2ktaA16 GLN 3 HE21 0.02 0.02 0.02 -0.04 6.97 6.99 2ktaA16 GLN 3 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 2ktaA16 ASN 4 H 0.02 0.09 0.15 -0.55 8.53 8.24 2ktaA16 ASN 4 HA 0.03 0.22 0.91 -0.75 4.76 5.16 2ktaA16 ASN 4 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 2ktaA16 ASN 4 HB3 0.02 0.07 -0.09 -0.04 2.79 2.75 2ktaA16 ASN 4 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2ktaA16 ASN 4 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2ktaA16 LEU 5 H 0.03 -0.01 0.15 -0.55 8.37 7.99 2ktaA16 LEU 5 HA 0.02 0.19 0.94 -0.75 4.35 4.75 2ktaA16 LEU 5 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 2ktaA16 LEU 5 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2ktaA16 LEU 5 HG 0.02 -0.05 -0.15 -0.04 1.64 1.41 2ktaA16 LEU 5 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2ktaA16 LEU 5 HD23 0.01 0.05 -0.01 -0.04 0.89 0.90 2ktaA16 GLN 6 H 0.03 0.18 0.12 -0.55 8.47 8.25 2ktaA16 GLN 6 HA 0.04 0.05 0.30 -0.75 4.36 3.99 2ktaA16 GLN 6 HB2 0.04 0.25 0.11 -0.04 2.15 2.51 2ktaA16 GLN 6 HB3 0.05 -0.04 0.21 -0.04 2.02 2.19 2ktaA16 GLN 6 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 2ktaA16 GLN 6 HG3 0.03 -0.05 -0.20 -0.04 2.39 2.12 2ktaA16 GLN 6 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.87 2ktaA16 GLN 6 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2ktaA16 GLY 7 H 0.05 0.14 -0.16 -0.55 8.43 7.91 2ktaA16 GLY 7 HA2 0.11 0.16 0.49 -0.51 4.01 4.26 2ktaA16 GLY 7 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 2ktaA16 GLU 8 H 0.13 0.73 0.10 -0.55 8.60 9.01 2ktaA16 GLU 8 HA 0.09 0.04 0.23 -0.75 4.29 3.89 2ktaA16 GLU 8 HB2 0.12 0.16 0.12 -0.04 2.09 2.44 2ktaA16 GLU 8 HB3 0.21 0.03 0.02 -0.04 1.99 2.20 2ktaA16 GLU 8 HG2 0.14 0.06 0.00 -0.04 2.34 2.50 2ktaA16 GLU 8 HG3 0.12 -0.13 0.05 -0.04 2.34 2.34 2ktaA16 TRP 9 H 0.34 0.13 -0.42 -0.55 7.97 7.47 2ktaA16 TRP 9 HA 0.03 0.05 0.33 -0.75 4.62 4.28 2ktaA16 TRP 9 HB2 0.17 0.04 0.05 -0.04 3.23 3.44 2ktaA16 TRP 9 HB3 0.05 0.01 0.01 -0.04 3.23 3.26 2ktaA16 TRP 9 HD1 0.02 0.03 -0.06 -0.04 7.22 7.16 2ktaA16 TRP 9 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.09 2ktaA16 TRP 9 HE3 -0.26 -0.07 0.04 -0.04 7.59 7.26 2ktaA16 TRP 9 HZ2 0.12 0.04 -0.01 -0.04 7.44 7.54 2ktaA16 TRP 9 HZ3 -1.12 0.01 -0.15 -0.04 7.13 5.83 2ktaA16 TRP 9 HH2 0.01 0.06 -0.06 -0.04 7.19 7.16 2ktaA16 MET 10 H 0.05 0.33 -0.22 -0.55 8.47 8.09 2ktaA16 MET 10 HA -0.42 0.07 0.35 -0.75 4.52 3.77 2ktaA16 MET 10 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.13 2ktaA16 MET 10 HB3 -0.05 0.06 0.09 -0.04 2.03 2.09 2ktaA16 MET 10 HG2 -0.06 0.02 -0.01 -0.04 2.63 2.53 2ktaA16 MET 10 HG3 -0.10 -0.01 -0.11 -0.04 2.56 2.30 2ktaA16 MET 10 HE3 -0.32 -0.01 0.07 -0.04 2.10 1.81 2ktaA16 LYS 11 H -0.02 0.20 -0.31 -0.55 8.42 7.72 2ktaA16 LYS 11 HA -0.06 0.10 0.46 -0.75 4.32 4.07 2ktaA16 LYS 11 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 2ktaA16 LYS 11 HB3 0.01 0.10 0.19 -0.04 1.79 2.05 2ktaA16 LYS 11 HG2 -0.03 -0.03 -0.31 -0.04 1.46 1.04 2ktaA16 LYS 11 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 2ktaA16 LYS 11 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2ktaA16 LYS 11 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2ktaA16 LYS 11 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2ktaA16 LYS 11 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 2ktaA16 ASN 12 H -0.01 0.73 0.10 -0.55 8.53 8.80 2ktaA16 ASN 12 HA -0.12 -0.04 0.35 -0.75 4.76 4.20 2ktaA16 ASN 12 HB2 0.00 0.07 0.06 -0.04 2.88 2.98 2ktaA16 ASN 12 HB3 -0.39 -0.03 -0.01 -0.04 2.79 2.31 2ktaA16 ASN 12 HD21 0.26 -0.01 -0.16 -0.04 7.03 7.08 2ktaA16 ASN 12 HD22 0.21 -0.01 -0.09 -0.04 7.74 7.81 2ktaA16 TYR 13 H -0.32 0.51 -0.50 -0.55 8.29 7.43 2ktaA16 TYR 13 HA -0.67 0.00 0.40 -0.75 4.56 3.53 2ktaA16 TYR 13 HB2 -1.73 0.10 0.10 -0.04 3.06 1.49 2ktaA16 TYR 13 HB3 -0.63 0.16 0.15 -0.04 2.98 2.62 2ktaA16 TYR 13 HD2 -0.60 -0.00 -0.03 -0.04 7.15 6.47 2ktaA16 TYR 13 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.68 2ktaA16 GLU 14 H -0.16 0.42 -0.06 -0.55 8.60 8.25 2ktaA16 GLU 14 HA -0.27 0.05 0.39 -0.75 4.29 3.70 2ktaA16 GLU 14 HB2 -0.10 0.09 0.19 -0.04 2.09 2.23 2ktaA16 GLU 14 HB3 -0.09 -0.02 0.06 -0.04 1.99 1.89 2ktaA16 GLU 14 HG2 -0.05 0.13 0.15 -0.04 2.34 2.54 2ktaA16 GLU 14 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.29 2ktaA16 GLU 15 H -0.15 0.47 -0.21 -0.55 8.60 8.16 2ktaA16 GLU 15 HA -0.06 0.06 0.44 -0.75 4.29 3.99 2ktaA16 GLU 15 HB2 -0.08 0.04 0.05 -0.04 2.09 2.06 2ktaA16 GLU 15 HB3 -0.13 0.04 0.12 -0.04 1.99 1.98 2ktaA16 GLU 15 HG2 -0.09 -0.13 -0.01 -0.04 2.34 2.06 2ktaA16 GLU 15 HG3 -0.10 0.01 -0.11 -0.04 2.34 2.10 2ktaA16 LEU 16 H -0.22 0.70 -0.11 -0.55 8.37 8.19 2ktaA16 LEU 16 HA -0.13 -0.04 0.37 -0.75 4.35 3.80 2ktaA16 LEU 16 HB2 -0.31 -0.01 0.13 -0.04 1.64 1.40 2ktaA16 LEU 16 HB3 -0.31 0.14 0.15 -0.04 1.64 1.58 2ktaA16 LEU 16 HG -0.20 0.02 -0.14 -0.04 1.64 1.28 2ktaA16 LEU 16 HD13 -0.29 -0.03 0.01 -0.04 0.93 0.58 2ktaA16 LEU 16 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 2ktaA16 LYS 17 H -0.30 0.58 -0.14 -0.55 8.42 8.00 2ktaA16 LYS 17 HA -0.19 0.05 0.41 -0.75 4.32 3.83 2ktaA16 LYS 17 HB2 -0.24 0.10 0.20 -0.04 1.87 1.90 2ktaA16 LYS 17 HB3 -0.20 0.01 0.02 -0.04 1.79 1.58 2ktaA16 LYS 17 HG2 -0.49 -0.01 0.04 -0.04 1.46 0.95 2ktaA16 LYS 17 HG3 -0.75 0.27 0.10 -0.04 1.46 1.04 2ktaA16 LYS 17 HD2 -0.96 -0.05 -0.11 -0.04 1.69 0.53 2ktaA16 LYS 17 HD3 -0.41 -0.08 -0.03 -0.04 1.68 1.11 2ktaA16 LYS 17 HE2 -0.18 0.02 0.01 -0.04 2.99 2.81 2ktaA16 LYS 17 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.77 2ktaA16 SER 18 H -0.09 0.47 -0.09 -0.55 8.46 8.20 2ktaA16 SER 18 HA -0.05 0.05 0.39 -0.75 4.49 4.13 2ktaA16 SER 18 HB2 0.02 0.07 0.13 -0.04 3.95 4.14 2ktaA16 SER 18 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93 2ktaA16 PHE 19 H 0.12 0.46 -0.31 -0.55 8.34 8.06 2ktaA16 PHE 19 HA 0.18 0.01 0.36 -0.75 4.62 4.42 2ktaA16 PHE 19 HB2 -0.06 0.15 0.09 -0.04 3.15 3.28 2ktaA16 PHE 19 HB3 -0.14 0.02 0.09 -0.04 3.06 2.99 2ktaA16 PHE 19 HD2 -0.18 -0.04 -0.19 -0.04 7.28 6.84 2ktaA16 PHE 19 HE2 -0.16 -0.07 -0.19 -0.04 7.38 6.92 2ktaA16 PHE 19 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.20 2ktaA16 VAL 20 H 0.04 0.75 -0.04 -0.55 8.24 8.45 2ktaA16 VAL 20 HA -0.07 -0.33 0.58 -0.75 4.13 3.57 2ktaA16 VAL 20 HB -0.03 0.16 0.04 -0.04 2.12 2.26 2ktaA16 VAL 20 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.62 2ktaA16 VAL 20 HG23 0.07 -0.01 0.03 -0.04 0.95 1.00 2ktaA16 ARG 21 H -0.06 0.59 -0.09 -0.55 8.46 8.35 2ktaA16 ARG 21 HA -0.07 0.07 0.40 -0.75 4.34 3.98 2ktaA16 ARG 21 HB2 -0.07 0.02 0.10 -0.04 1.90 1.90 2ktaA16 ARG 21 HB3 -0.08 -0.04 0.22 -0.04 1.80 1.86 2ktaA16 ARG 21 HG2 -0.10 0.01 -0.24 -0.04 1.67 1.31 2ktaA16 ARG 21 HG3 -0.07 -0.00 0.03 -0.04 1.67 1.58 2ktaA16 ARG 21 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2ktaA16 ARG 21 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.03 2ktaA16 LYS 22 H -0.15 0.47 -0.20 -0.55 8.42 7.99 2ktaA16 LYS 22 HA -0.24 0.12 0.65 -0.75 4.32 4.10 2ktaA16 LYS 22 HB2 -0.27 -0.06 0.06 -0.04 1.87 1.56 2ktaA16 LYS 22 HB3 -0.59 0.02 0.14 -0.04 1.79 1.32 2ktaA16 LYS 22 HG2 -0.98 0.03 -0.19 -0.04 1.46 0.28 2ktaA16 LYS 22 HG3 -0.37 -0.02 0.03 -0.04 1.46 1.06 2ktaA16 LYS 22 HD2 -0.26 -0.04 -0.01 -0.04 1.69 1.34 2ktaA16 LYS 22 HD3 -0.82 -0.02 -0.03 -0.04 1.68 0.77 2ktaA16 LYS 22 HE2 -0.42 0.02 -0.03 -0.04 2.99 2.51 2ktaA16 LYS 22 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.72 2ktaA16 TYR 23 H -0.23 0.43 0.10 -0.55 8.29 8.04 2ktaA16 TYR 23 HA -0.18 0.09 0.59 -0.75 4.56 4.31 2ktaA16 TYR 23 HB2 -0.83 0.13 0.05 -0.04 3.06 2.36 2ktaA16 TYR 23 HB3 -0.39 -0.02 0.06 -0.04 2.98 2.59 2ktaA16 TYR 23 HD2 -0.30 0.05 0.05 -0.04 7.15 6.91 2ktaA16 TYR 23 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 2ktaA16 ARG 24 H -0.14 0.11 -0.10 -0.55 8.46 7.78 2ktaA16 ARG 24 HA -0.08 0.05 0.51 -0.75 4.34 4.07 2ktaA16 ARG 24 HB2 -0.07 0.16 -0.10 -0.04 1.90 1.86 2ktaA16 ARG 24 HB3 -0.07 -0.10 0.13 -0.04 1.80 1.73 2ktaA16 ARG 24 HG2 -0.08 0.13 -0.09 -0.04 1.67 1.59 2ktaA16 ARG 24 HG3 -0.06 -0.09 -0.02 -0.04 1.67 1.46 2ktaA16 ARG 24 HD2 -0.07 -0.10 0.03 -0.04 3.22 3.04 2ktaA16 ARG 24 HD3 -0.07 0.00 0.11 -0.04 3.22 3.21 2ktaA16 ARG 25 H -0.05 -0.03 0.08 -0.55 8.46 7.91 2ktaA16 ARG 25 HA 0.01 -0.09 0.23 -0.75 4.34 3.74 2ktaA16 ARG 25 HB2 0.05 -0.14 0.15 -0.04 1.90 1.91 2ktaA16 ARG 25 HB3 -0.15 -0.07 -0.02 -0.04 1.80 1.52 2ktaA16 ARG 25 HG2 0.04 0.33 -0.15 -0.04 1.67 1.85 2ktaA16 ARG 25 HG3 -0.01 -0.09 -0.01 -0.04 1.67 1.52 2ktaA16 ARG 25 HD2 -0.14 -0.15 -0.12 -0.04 3.22 2.78 2ktaA16 ARG 25 HD3 -0.06 0.22 -0.48 -0.04 3.22 2.86 2ktaA16 PHE 26 H 0.14 0.02 0.09 -0.55 8.34 8.05 2ktaA16 PHE 26 HA 0.60 0.12 0.48 -0.75 4.62 5.08 2ktaA16 PHE 26 HB2 0.16 0.05 0.06 -0.04 3.15 3.38 2ktaA16 PHE 26 HB3 0.16 -0.12 0.08 -0.04 3.06 3.14 2ktaA16 PHE 26 HD2 0.15 0.07 -0.02 -0.04 7.28 7.44 2ktaA16 PHE 26 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2ktaA16 PHE 26 HZ 0.12 0.00 -0.03 -0.04 7.32 7.36 2ktaA16 PRO 27 HA 0.08 0.21 0.50 -0.51 4.44 4.72 2ktaA16 PRO 27 HB2 0.08 0.04 -0.04 -0.04 2.28 2.32 2ktaA16 PRO 27 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 2ktaA16 PRO 27 HG2 0.16 -0.02 0.05 -0.04 2.03 2.18 2ktaA16 PRO 27 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 2ktaA16 PRO 27 HD2 0.51 -0.07 0.18 -0.04 3.68 4.26 2ktaA16 PRO 27 HD3 0.24 0.28 0.15 -0.04 3.65 4.28 2ktaA16 LYS 28 H 0.16 0.10 -0.09 -0.55 8.42 8.04 2ktaA16 LYS 28 HA 0.09 0.12 0.24 -0.75 4.32 4.02 2ktaA16 LYS 28 HB2 0.05 0.12 -0.16 -0.04 1.87 1.84 2ktaA16 LYS 28 HB3 0.05 0.00 0.04 -0.04 1.79 1.84 2ktaA16 LYS 28 HG2 0.03 -0.05 0.11 -0.04 1.46 1.52 2ktaA16 LYS 28 HG3 0.04 0.03 0.10 -0.04 1.46 1.59 2ktaA16 LYS 28 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2ktaA16 LYS 28 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2ktaA16 LYS 28 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2ktaA16 LYS 28 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2ktaA16 SER 29 H 0.21 0.02 -0.12 -0.55 8.46 8.02 2ktaA16 SER 29 HA -0.37 -0.04 0.28 -0.75 4.49 3.60 2ktaA16 SER 29 HB2 -0.12 0.32 0.02 -0.04 3.95 4.13 2ktaA16 SER 29 HB3 -0.39 -0.15 0.15 -0.04 3.93 3.50 2ktaA16 THR 30 H -0.34 0.13 0.15 -0.55 8.28 7.67 2ktaA16 THR 30 HA 0.00 -0.04 0.30 -0.75 4.39 3.90 2ktaA16 THR 30 HB 0.04 0.15 0.11 -0.04 4.32 4.58 2ktaA16 THR 30 HG23 0.10 -0.01 0.03 -0.04 1.22 1.31 2ktaA16 GLU 31 H -0.08 0.01 -0.18 -0.55 8.60 7.79 2ktaA16 GLU 31 HA 0.03 0.26 0.95 -0.75 4.29 4.77 2ktaA16 GLU 31 HB2 0.15 -0.09 0.01 -0.04 2.09 2.12 2ktaA16 GLU 31 HB3 -0.04 0.03 -0.04 -0.04 1.99 1.89 2ktaA16 GLU 31 HG2 0.17 0.10 -0.34 -0.04 2.34 2.23 2ktaA16 GLU 31 HG3 0.36 0.04 -0.04 -0.04 2.34 2.66 2ktaA16 GLY 32 H 0.01 0.29 0.06 -0.55 8.43 8.24 2ktaA16 GLY 32 HA2 0.00 0.15 0.31 -0.51 4.01 3.96 2ktaA16 GLY 32 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 2ktaA16 ASN 33 H -0.00 0.21 0.20 -0.55 8.53 8.39 2ktaA16 ASN 33 HA 0.06 0.13 0.44 -0.75 4.76 4.63 2ktaA16 ASN 33 HB2 0.02 0.05 0.15 -0.04 2.88 3.07 2ktaA16 ASN 33 HB3 0.03 0.02 0.06 -0.04 2.79 2.85 2ktaA16 ASN 33 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 2ktaA16 ASN 33 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 2ktaA16 LEU 34 H 0.01 0.16 -0.02 -0.55 8.37 7.97 2ktaA16 LEU 34 HA 0.21 0.03 0.39 -0.75 4.35 4.22 2ktaA16 LEU 34 HB2 0.10 0.26 0.08 -0.04 1.64 2.04 2ktaA16 LEU 34 HB3 0.45 0.00 0.02 -0.04 1.64 2.06 2ktaA16 LEU 34 HG -0.11 -0.10 0.06 -0.04 1.64 1.45 2ktaA16 LEU 34 HD13 -0.46 0.03 -0.15 -0.04 0.93 0.31 2ktaA16 LEU 34 HD23 -0.17 0.01 0.04 -0.04 0.89 0.73 2ktaA16 GLY 35 H 0.04 0.48 -0.68 -0.55 8.43 7.72 2ktaA16 GLY 35 HA2 -0.27 -0.06 0.45 -0.51 4.01 3.62 2ktaA16 GLY 35 HA3 -0.01 0.08 0.12 -0.51 4.01 3.68 2ktaA16 GLY 36 H 0.10 0.31 -0.31 -0.55 8.43 7.99 2ktaA16 GLY 36 HA2 0.13 0.10 0.52 -0.51 4.01 4.26 2ktaA16 GLY 36 HA3 0.10 0.07 0.28 -0.51 4.01 3.95 2ktaA16 TRP 37 H 0.28 0.44 -0.11 -0.55 7.97 8.03 2ktaA16 TRP 37 HA 0.01 0.04 0.45 -0.75 4.62 4.37 2ktaA16 TRP 37 HB2 0.07 0.01 0.08 -0.04 3.23 3.36 2ktaA16 TRP 37 HB3 0.07 0.11 0.18 -0.04 3.23 3.55 2ktaA16 TRP 37 HD1 0.07 -0.02 -0.04 -0.04 7.22 7.19 2ktaA16 TRP 37 HE1 -0.29 -0.04 -0.04 -0.04 10.20 9.79 2ktaA16 TRP 37 HE3 0.07 0.04 -0.14 -0.04 7.59 7.52 2ktaA16 TRP 37 HZ2 -1.20 -0.02 -0.06 -0.04 7.44 6.12 2ktaA16 TRP 37 HZ3 -0.17 0.05 -0.09 -0.04 7.13 6.88 2ktaA16 TRP 37 HH2 -0.16 0.04 -0.10 -0.04 7.19 6.93 2ktaA16 CYS 38 H 0.25 0.72 -0.05 -0.55 8.50 8.87 2ktaA16 CYS 38 HA -0.07 0.02 0.31 -0.75 4.58 4.07 2ktaA16 CYS 38 HB2 0.07 0.02 0.10 -0.04 2.97 3.12 2ktaA16 CYS 38 HB3 -0.36 0.02 0.14 -0.04 2.97 2.73 2ktaA16 HIS 39 H -0.02 0.38 -0.30 -0.55 8.41 7.93 2ktaA16 HIS 39 HA -0.07 0.02 0.28 -0.75 4.63 4.11 2ktaA16 HIS 39 HB2 -0.05 0.08 0.21 -0.04 3.26 3.47 2ktaA16 HIS 39 HB3 -0.05 0.00 -0.02 -0.04 3.20 3.08 2ktaA16 HIS 39 HD2 -0.04 0.01 0.04 -0.04 6.97 6.93 2ktaA16 HIS 39 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 2ktaA16 THR 40 H -0.06 0.35 -0.35 -0.55 8.28 7.67 2ktaA16 THR 40 HA -0.06 0.09 0.49 -0.75 4.39 4.15 2ktaA16 THR 40 HB -0.25 0.04 0.15 -0.04 4.32 4.22 2ktaA16 THR 40 HG23 -0.11 -0.02 0.00 -0.04 1.22 1.06 2ktaA16 GLN 41 H -0.35 0.45 0.00 -0.55 8.47 8.03 2ktaA16 GLN 41 HA -0.24 0.01 0.31 -0.75 4.36 3.70 2ktaA16 GLN 41 HB2 -0.88 0.14 0.09 -0.04 2.15 1.45 2ktaA16 GLN 41 HB3 -0.47 -0.03 0.06 -0.04 2.02 1.54 2ktaA16 GLN 41 HG2 -0.41 -0.02 0.01 -0.04 2.40 1.94 2ktaA16 GLN 41 HG3 -0.48 -0.02 -0.03 -0.04 2.39 1.81 2ktaA16 GLN 41 HE21 -1.11 0.15 0.09 -0.04 6.97 6.07 2ktaA16 GLN 41 HE22 -1.98 -0.09 -0.01 -0.04 7.69 5.58 2ktaA16 ARG 42 H -0.13 0.70 -0.13 -0.55 8.46 8.35 2ktaA16 ARG 42 HA 0.03 0.06 0.56 -0.75 4.34 4.23 2ktaA16 ARG 42 HB2 0.04 0.00 0.05 -0.04 1.90 1.96 2ktaA16 ARG 42 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2ktaA16 ARG 42 HG2 -0.06 -0.10 -0.09 -0.04 1.67 1.38 2ktaA16 ARG 42 HG3 -0.04 0.14 -0.03 -0.04 1.67 1.70 2ktaA16 ARG 42 HD2 0.01 -0.00 -0.61 -0.04 3.22 2.58 2ktaA16 ARG 42 HD3 0.03 -0.03 -0.12 -0.04 3.22 3.06 2ktaA16 LYS 43 H -0.06 0.31 -0.39 -0.55 8.42 7.73 2ktaA16 LYS 43 HA -0.01 0.12 0.60 -0.75 4.32 4.28 2ktaA16 LYS 43 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 2ktaA16 LYS 43 HB3 -0.05 0.26 0.24 -0.04 1.79 2.20 2ktaA16 LYS 43 HG2 -0.03 -0.07 -0.18 -0.04 1.46 1.15 2ktaA16 LYS 43 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2ktaA16 LYS 43 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 2ktaA16 LYS 43 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 2ktaA16 LYS 43 HE2 -0.02 0.11 0.10 -0.04 2.99 3.14 2ktaA16 LYS 43 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.93 2ktaA16 MET 44 H -0.08 0.27 0.02 -0.55 8.47 8.12 2ktaA16 MET 44 HA -0.06 0.07 0.40 -0.75 4.52 4.18 2ktaA16 MET 44 HB2 -0.12 0.09 0.04 -0.04 2.15 2.11 2ktaA16 MET 44 HB3 -0.09 -0.03 -0.08 -0.04 2.03 1.80 2ktaA16 MET 44 HG2 -0.14 0.13 0.07 -0.04 2.63 2.65 2ktaA16 MET 44 HG3 -0.14 -0.01 -0.04 -0.04 2.56 2.32 2ktaA16 MET 44 HE3 -0.08 0.06 0.00 -0.04 2.10 2.04 2ktaA16 ARG 45 H -0.04 0.52 -0.39 -0.55 8.46 7.99 2ktaA16 ARG 45 HA -0.02 -0.02 0.47 -0.75 4.34 4.02 2ktaA16 ARG 45 HB2 0.10 -0.03 0.10 -0.04 1.90 2.02 2ktaA16 ARG 45 HB3 0.05 0.18 0.13 -0.04 1.80 2.11 2ktaA16 ARG 45 HG2 0.19 0.01 0.01 -0.04 1.67 1.83 2ktaA16 ARG 45 HG3 0.04 0.05 -0.30 -0.04 1.67 1.42 2ktaA16 ARG 45 HD2 -0.06 -0.03 0.06 -0.04 3.22 3.15 2ktaA16 ARG 45 HD3 0.09 -0.05 0.01 -0.04 3.22 3.23 2ktaA16 LYS 46 H -0.01 0.28 -0.31 -0.55 8.42 7.82 2ktaA16 LYS 46 HA -0.02 0.08 0.45 -0.75 4.32 4.07 2ktaA16 LYS 46 HB2 0.00 0.09 0.21 -0.04 1.87 2.13 2ktaA16 LYS 46 HB3 -0.01 0.03 0.11 -0.04 1.79 1.87 2ktaA16 LYS 46 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 2ktaA16 LYS 46 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2ktaA16 LYS 46 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 2ktaA16 LYS 46 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 2ktaA16 LYS 46 HE2 -0.01 0.03 -0.19 -0.04 2.99 2.78 2ktaA16 LYS 46 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2ktaA16 GLN 47 H -0.03 0.56 -0.02 -0.55 8.47 8.43 2ktaA16 GLN 47 HA -0.03 0.06 0.39 -0.75 4.36 4.03 2ktaA16 GLN 47 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.08 2ktaA16 GLN 47 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 2ktaA16 GLN 47 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2ktaA16 GLN 47 HG3 -0.03 0.20 0.03 -0.04 2.39 2.56 2ktaA16 GLN 47 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2ktaA16 GLN 47 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 2ktaA16 GLY 48 H -0.04 0.18 -0.87 -0.55 8.43 7.16 2ktaA16 GLY 48 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2ktaA16 GLY 48 HA3 -0.04 0.06 0.40 -0.51 4.01 3.91 2ktaA16 LYS 49 H -0.05 0.42 -0.06 -0.55 8.42 8.17 2ktaA16 LYS 49 HA -0.04 0.22 0.78 -0.75 4.32 4.53 2ktaA16 LYS 49 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.80 2ktaA16 LYS 49 HB3 -0.04 0.08 -0.11 -0.04 1.79 1.69 2ktaA16 LYS 49 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.37 2ktaA16 LYS 49 HG3 -0.06 -0.06 -0.18 -0.04 1.46 1.12 2ktaA16 LYS 49 HD2 -0.04 0.05 -0.04 -0.04 1.69 1.62 2ktaA16 LYS 49 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 2ktaA16 LYS 49 HE2 -0.06 -0.05 -0.07 -0.04 2.99 2.77 2ktaA16 LYS 49 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 2ktaA16 LEU 50 H -0.05 0.19 -0.11 -0.55 8.37 7.84 2ktaA16 LEU 50 HA -0.08 0.03 0.44 -0.75 4.35 3.98 2ktaA16 LEU 50 HB2 -0.05 0.06 -0.09 -0.04 1.64 1.53 2ktaA16 LEU 50 HB3 -0.02 0.01 -0.20 -0.04 1.64 1.39 2ktaA16 LEU 50 HG -0.10 -0.10 -0.17 -0.04 1.64 1.23 2ktaA16 LEU 50 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 2ktaA16 LEU 50 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.67 2ktaA16 PRO 51 HA -0.01 0.15 0.52 -0.51 4.44 4.58 2ktaA16 PRO 51 HB2 0.00 -0.28 0.09 -0.04 2.28 2.05 2ktaA16 PRO 51 HB3 -0.01 0.09 0.13 -0.04 2.02 2.20 2ktaA16 PRO 51 HG2 -0.09 -0.00 0.11 -0.04 2.03 2.00 2ktaA16 PRO 51 HG3 -0.05 0.16 0.11 -0.04 2.03 2.21 2ktaA16 PRO 51 HD2 -0.09 0.02 0.20 -0.04 3.68 3.76 2ktaA16 PRO 51 HD3 -0.09 0.22 0.26 -0.04 3.65 3.99 2ktaA16 ASN 52 H 0.00 0.27 0.19 -0.55 8.53 8.44 2ktaA16 ASN 52 HA 0.02 0.12 0.38 -0.75 4.76 4.53 2ktaA16 ASN 52 HB2 -0.00 0.12 0.11 -0.04 2.88 3.07 2ktaA16 ASN 52 HB3 0.02 -0.03 0.11 -0.04 2.79 2.85 2ktaA16 ASN 52 HD21 0.04 -0.04 -0.24 -0.04 7.03 6.75 2ktaA16 ASN 52 HD22 0.04 0.04 -0.11 -0.04 7.74 7.66 2ktaA16 ASP 53 H 0.05 0.09 -0.19 -0.55 8.40 7.80 2ktaA16 ASP 53 HA 0.09 0.12 0.39 -0.75 4.63 4.48 2ktaA16 ASP 53 HB2 0.08 -0.08 0.06 -0.04 2.71 2.73 2ktaA16 ASP 53 HB3 0.11 0.06 -0.02 -0.04 2.70 2.81 2ktaA16 ARG 54 H 0.10 0.10 -0.27 -0.55 8.46 7.84 2ktaA16 ARG 54 HA 0.37 0.06 0.38 -0.75 4.34 4.39 2ktaA16 ARG 54 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.87 2ktaA16 ARG 54 HB3 0.03 0.15 0.09 -0.04 1.80 2.03 2ktaA16 ARG 54 HG2 0.17 0.03 -0.18 -0.04 1.67 1.65 2ktaA16 ARG 54 HG3 -0.11 -0.03 0.00 -0.04 1.67 1.50 2ktaA16 ARG 54 HD2 -0.28 0.04 -0.00 -0.04 3.22 2.94 2ktaA16 ARG 54 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.04 2ktaA16 ARG 55 H 0.15 0.65 -0.05 -0.55 8.46 8.65 2ktaA16 ARG 55 HA 0.54 0.01 0.36 -0.75 4.34 4.50 2ktaA16 ARG 55 HB2 0.08 0.03 -0.05 -0.04 1.90 1.92 2ktaA16 ARG 55 HB3 0.08 0.02 0.09 -0.04 1.80 1.95 2ktaA16 ARG 55 HG2 -0.19 -0.03 -0.00 -0.04 1.67 1.41 2ktaA16 ARG 55 HG3 -0.26 0.04 -0.06 -0.04 1.67 1.34 2ktaA16 ARG 55 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.01 2ktaA16 ARG 55 HD3 0.14 0.02 -0.62 -0.04 3.22 2.72 2ktaA16 LEU 56 H 0.19 0.62 -0.38 -0.55 8.37 8.25 2ktaA16 LEU 56 HA 0.24 0.05 0.41 -0.75 4.35 4.29 2ktaA16 LEU 56 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 2ktaA16 LEU 56 HB3 0.15 0.09 0.10 -0.04 1.64 1.94 2ktaA16 LEU 56 HG 0.13 -0.02 -0.07 -0.04 1.64 1.64 2ktaA16 LEU 56 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 2ktaA16 LEU 56 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2ktaA16 LEU 57 H 0.28 0.37 -0.18 -0.55 8.37 8.30 2ktaA16 LEU 57 HA 0.25 0.04 0.42 -0.75 4.35 4.30 2ktaA16 LEU 57 HB2 0.53 0.10 0.18 -0.04 1.64 2.41 2ktaA16 LEU 57 HB3 0.61 -0.05 0.05 -0.04 1.64 2.20 2ktaA16 LEU 57 HG 0.27 0.53 0.18 -0.04 1.64 2.58 2ktaA16 LEU 57 HD13 0.23 -0.05 -0.05 -0.04 0.93 1.02 2ktaA16 LEU 57 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.94 2ktaA16 LEU 58 H 0.35 0.54 -0.16 -0.55 8.37 8.55 2ktaA16 LEU 58 HA 0.09 0.02 0.43 -0.75 4.35 4.14 2ktaA16 LEU 58 HB2 0.30 0.15 0.11 -0.04 1.64 2.15 2ktaA16 LEU 58 HB3 -0.15 0.00 -0.05 -0.04 1.64 1.40 2ktaA16 LEU 58 HG -0.15 -0.04 -0.01 -0.04 1.64 1.39 2ktaA16 LEU 58 HD13 0.44 0.00 -0.08 -0.04 0.93 1.25 2ktaA16 LEU 58 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.66 2ktaA16 ASP 59 H 0.39 0.41 -0.22 -0.55 8.40 8.44 2ktaA16 ASP 59 HA 0.19 0.10 0.46 -0.75 4.63 4.63 2ktaA16 ASP 59 HB2 0.77 0.06 0.12 -0.04 2.71 3.61 2ktaA16 ASP 59 HB3 0.32 0.06 0.08 -0.04 2.70 3.12 2ktaA16 LYS 60 H 0.19 0.38 -0.34 -0.55 8.42 8.09 2ktaA16 LYS 60 HA 0.10 0.04 0.43 -0.75 4.32 4.14 2ktaA16 LYS 60 HB2 0.13 0.12 0.14 -0.04 1.87 2.22 2ktaA16 LYS 60 HB3 0.12 0.10 0.17 -0.04 1.79 2.14 2ktaA16 LYS 60 HG2 0.07 -0.02 0.04 -0.04 1.46 1.52 2ktaA16 LYS 60 HG3 0.09 -0.07 -0.00 -0.04 1.46 1.44 2ktaA16 LYS 60 HD2 0.04 0.08 -0.46 -0.04 1.69 1.31 2ktaA16 LYS 60 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.58 2ktaA16 LYS 60 HE2 0.10 -0.06 -0.03 -0.04 2.99 2.96 2ktaA16 LYS 60 HE3 0.07 0.08 -0.07 -0.04 2.99 3.04 2ktaA16 ILE 61 H 0.07 0.37 -0.13 -0.55 8.25 8.01 2ktaA16 ILE 61 HA -0.02 0.06 0.43 -0.75 4.18 3.90 2ktaA16 ILE 61 HB -0.08 -0.01 0.08 -0.04 1.89 1.83 2ktaA16 ILE 61 HG12 0.02 0.11 0.23 -0.04 1.49 1.81 2ktaA16 ILE 61 HG13 0.00 0.01 -0.12 -0.04 1.21 1.06 2ktaA16 ILE 61 HG23 -0.15 0.01 0.04 -0.04 0.93 0.80 2ktaA16 ILE 61 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 2ktaA16 GLY 62 H 0.04 0.16 -0.44 -0.55 8.43 7.64 2ktaA16 GLY 62 HA2 0.01 0.09 0.17 -0.51 4.01 3.77 2ktaA16 GLY 62 HA3 -0.02 0.18 0.79 -0.51 4.01 4.45 2ktaA16 PHE 63 H 0.03 0.54 0.17 -0.55 8.34 8.52 2ktaA16 PHE 63 HA -0.20 0.00 0.57 -0.75 4.62 4.23 2ktaA16 PHE 63 HB2 -0.20 -0.04 0.06 -0.04 3.15 2.93 2ktaA16 PHE 63 HB3 -0.50 -0.04 -0.09 -0.04 3.06 2.39 2ktaA16 PHE 63 HD2 -0.75 -0.05 -0.12 -0.04 7.28 6.32 2ktaA16 PHE 63 HE2 -0.06 -0.10 -0.03 -0.04 7.38 7.15 2ktaA16 PHE 63 HZ 0.23 -0.07 -0.03 -0.04 7.32 7.42 2ktaA16 VAL 64 H -0.69 0.10 0.13 -0.55 8.24 7.23 2ktaA16 VAL 64 HA -0.34 0.09 0.52 -0.75 4.13 3.65 2ktaA16 VAL 64 HB -0.24 0.11 0.07 -0.04 2.12 2.02 2ktaA16 VAL 64 HG13 -0.37 -0.01 -0.09 -0.04 0.97 0.46 2ktaA16 VAL 64 HG23 -0.10 -0.07 -0.01 -0.04 0.95 0.73 2ktaA16 TRP 65 H -0.04 0.17 0.14 -0.55 7.97 7.70 2ktaA16 TRP 65 HA -0.02 0.14 0.57 -0.75 4.62 4.55 2ktaA16 TRP 65 HB2 -0.01 0.00 0.06 -0.04 3.23 3.24 2ktaA16 TRP 65 HB3 0.02 0.00 0.08 -0.04 3.23 3.29 2ktaA16 TRP 65 HD1 0.03 -0.01 0.02 -0.04 7.22 7.23 2ktaA16 TRP 65 HE1 0.10 -0.01 -0.01 -0.04 10.20 10.24 2ktaA16 TRP 65 HE3 0.19 0.00 -0.00 -0.04 7.59 7.74 2ktaA16 TRP 65 HZ2 0.17 0.17 0.05 -0.04 7.44 7.79 2ktaA16 TRP 65 HZ3 0.21 -0.05 -0.05 -0.04 7.13 7.19 2ktaA16 TRP 65 HH2 0.18 -0.10 0.03 -0.04 7.19 7.26 2ktaA16 SER 66 H 0.02 0.01 -0.20 -0.55 8.46 7.75 2ktaA16 SER 66 HA 0.06 0.20 0.83 -0.75 4.49 4.83 2ktaA16 SER 66 HB2 0.05 0.14 0.10 -0.04 3.95 4.20 2ktaA16 SER 66 HB3 0.06 -0.01 0.03 -0.04 3.93 3.96 2ktaA16 LEU 67 H 0.08 0.29 -0.19 -0.55 8.37 8.01 2ktaA16 LEU 67 HA 0.06 0.12 0.77 -0.75 4.35 4.54 2ktaA16 LEU 67 HB2 0.09 0.04 -0.05 -0.04 1.64 1.68 2ktaA16 LEU 67 HB3 0.16 -0.02 0.06 -0.04 1.64 1.80 2ktaA16 LEU 67 HG 0.14 0.06 -0.01 -0.04 1.64 1.79 2ktaA16 LEU 67 HD13 0.33 -0.03 -0.04 -0.04 0.93 1.15 2ktaA16 LEU 67 HD23 0.11 -0.00 -0.24 -0.04 0.89 0.72 2ktaA16 GLU 68 H 0.09 0.13 0.10 -0.55 8.60 8.38 2ktaA16 GLU 68 HA 0.09 0.04 0.28 -0.75 4.29 3.94 2ktaA16 GLU 68 HB2 0.13 0.27 0.12 -0.04 2.09 2.57 2ktaA16 GLU 68 HB3 -0.04 -0.24 0.21 -0.04 1.99 1.88 2ktaA16 GLU 68 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 2ktaA16 GLU 68 HG3 0.08 -0.07 -0.24 -0.04 2.34 2.07 2ktaA16 HIS 69 H -0.06 0.02 0.07 -0.55 8.41 7.89 2ktaA16 HIS 69 HA -0.08 -0.06 0.36 -0.75 4.63 4.10 2ktaA16 HIS 69 HB2 0.03 0.26 -0.17 -0.04 3.26 3.34 2ktaA16 HIS 69 HB3 -0.01 -0.06 -0.06 -0.04 3.20 3.03 2ktaA16 HIS 69 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2ktaA16 HIS 69 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2ktaA16 HIS 70 H -0.25 0.16 0.05 -0.55 8.41 7.82 2ktaA16 HIS 70 HA 0.06 0.15 0.61 -0.75 4.63 4.69 2ktaA16 HIS 70 HB2 -0.05 0.02 -0.05 -0.04 3.26 3.14 2ktaA16 HIS 70 HB3 0.00 0.13 -0.15 -0.04 3.20 3.14 2ktaA16 HIS 70 HD2 -0.23 -0.01 -0.07 -0.04 6.97 6.62 2ktaA16 HIS 70 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 2ktaA16 HIS 71 H 0.16 0.23 0.08 -0.55 8.41 8.33 2ktaA16 HIS 71 HA -0.06 0.16 0.94 -0.75 4.63 4.92 2ktaA16 HIS 71 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.20 2ktaA16 HIS 71 HB3 0.03 0.02 -0.00 -0.04 3.20 3.20 2ktaA16 HIS 71 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 2ktaA16 HIS 71 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2ktaA16 HIS 72 H -0.43 0.14 0.10 -0.55 8.41 7.69 2ktaA16 HIS 72 HA 0.05 0.05 0.36 -0.75 4.63 4.34 2ktaA16 HIS 72 HB2 -0.16 -0.00 0.18 -0.04 3.26 3.24 2ktaA16 HIS 72 HB3 -0.00 0.02 -0.03 -0.04 3.20 3.14 2ktaA16 HIS 72 HD2 0.00 0.02 -0.06 -0.04 6.97 6.88 2ktaA16 HIS 72 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2ktaA16 HIS 73 H 0.25 0.23 0.15 -0.55 8.41 8.49 2ktaA16 HIS 73 HA 0.13 0.16 0.91 -0.75 4.63 5.08 2ktaA16 HIS 73 HB2 0.13 0.05 0.01 -0.04 3.26 3.40 2ktaA16 HIS 73 HB3 0.10 0.01 0.23 -0.04 3.20 3.49 2ktaA16 HIS 73 HD2 0.06 -0.02 -0.09 -0.04 6.97 6.88 2ktaA16 HIS 73 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 2ktaA16 HIS 74 H 0.25 0.31 -0.20 -0.55 8.41 8.23 2ktaA16 HIS 74 HA -0.01 0.23 0.59 -0.75 4.63 4.67 2ktaA16 HIS 74 HB2 0.04 0.05 -0.26 -0.04 3.26 3.05 2ktaA16 HIS 74 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.09 2ktaA16 HIS 74 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.90 2ktaA16 HIS 74 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70