============================================================================= 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 -6.591 3.544 0.358 -99.200 -91.000 TRP6 9 1.020 -5.284 1.778 1.226 -99.200 -91.000 TYR 13 0.840 -6.710 -2.931 5.099 -99.200 -91.000 PHE 19 1.000 0.963 -10.524 -3.184 -99.200 -91.000 TYR 23 0.840 3.326 -15.455 -2.312 -99.200 -91.000 PHE 26 1.000 2.975 -5.399 -4.134 -99.200 -91.000 TRP 37 1.040 -3.124 0.587 -4.577 -99.200 -91.000 TRP6 37 1.020 -2.182 0.382 -2.426 -99.200 -91.000 HIS 39 0.900 5.349 -0.815 -11.086 -99.200 -91.000 PHE 63 1.000 4.438 -3.000 1.560 -99.200 -91.000 TRP 65 1.040 7.475 1.500 4.333 -99.200 -91.000 TRP6 65 1.020 6.174 1.838 2.391 -99.200 -91.000 HIS 69 0.900 13.323 4.820 -1.180 -99.200 -91.000 HIS 70 0.900 16.862 5.242 5.799 -99.200 -91.000 HIS 71 0.900 20.359 1.356 -0.117 -99.200 -91.000 HIS 72 0.900 23.038 -0.097 9.305 -99.200 -91.000 HIS 73 0.900 25.273 7.291 7.611 -99.200 -91.000 HIS 74 0.900 29.235 2.885 9.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA3 MET 1 HA 0.01 -0.06 0.19 -0.75 4.52 3.90 2ktaA3 MET 1 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 2ktaA3 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2ktaA3 MET 1 HG2 0.02 -0.04 -0.27 -0.04 2.63 2.30 2ktaA3 MET 1 HG3 0.01 -0.01 -0.00 -0.04 2.56 2.52 2ktaA3 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 2ktaA3 ASN 2 H 0.01 0.14 0.02 -0.55 8.53 8.16 2ktaA3 ASN 2 HA 0.02 0.03 0.36 -0.75 4.76 4.41 2ktaA3 ASN 2 HB2 0.02 0.02 -0.13 -0.04 2.88 2.74 2ktaA3 ASN 2 HB3 0.03 0.14 0.17 -0.04 2.79 3.08 2ktaA3 ASN 2 HD21 0.02 0.05 0.04 -0.04 7.03 7.10 2ktaA3 ASN 2 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.65 2ktaA3 GLN 3 H 0.03 0.60 0.42 -0.55 8.47 8.96 2ktaA3 GLN 3 HA 0.03 0.02 0.26 -0.75 4.36 3.92 2ktaA3 GLN 3 HB2 0.01 0.17 -0.13 -0.04 2.15 2.16 2ktaA3 GLN 3 HB3 0.01 -0.06 0.17 -0.04 2.02 2.10 2ktaA3 GLN 3 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 2ktaA3 GLN 3 HG3 0.01 0.08 -0.30 -0.04 2.39 2.15 2ktaA3 GLN 3 HE21 0.01 0.03 -0.14 -0.04 6.97 6.82 2ktaA3 GLN 3 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2ktaA3 ASN 4 H 0.03 0.05 -0.27 -0.55 8.53 7.79 2ktaA3 ASN 4 HA 0.02 0.16 0.39 -0.75 4.76 4.57 2ktaA3 ASN 4 HB2 0.03 0.10 0.00 -0.04 2.88 2.97 2ktaA3 ASN 4 HB3 0.04 -0.07 -0.05 -0.04 2.79 2.66 2ktaA3 ASN 4 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 2ktaA3 ASN 4 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 2ktaA3 LEU 5 H 0.03 0.21 0.16 -0.55 8.37 8.22 2ktaA3 LEU 5 HA 0.03 0.14 0.44 -0.75 4.35 4.21 2ktaA3 LEU 5 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 2ktaA3 LEU 5 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 2ktaA3 LEU 5 HG 0.02 0.05 0.08 -0.04 1.64 1.75 2ktaA3 LEU 5 HD13 0.02 0.00 0.11 -0.04 0.93 1.02 2ktaA3 LEU 5 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2ktaA3 GLN 6 H 0.04 0.09 -0.25 -0.55 8.47 7.80 2ktaA3 GLN 6 HA 0.07 0.20 0.63 -0.75 4.36 4.51 2ktaA3 GLN 6 HB2 0.04 -0.01 0.03 -0.04 2.15 2.17 2ktaA3 GLN 6 HB3 0.05 0.04 0.17 -0.04 2.02 2.24 2ktaA3 GLN 6 HG2 0.04 0.06 -0.02 -0.04 2.40 2.44 2ktaA3 GLN 6 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.25 2ktaA3 GLN 6 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2ktaA3 GLN 6 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2ktaA3 GLY 7 H 0.07 0.54 -0.83 -0.55 8.43 7.67 2ktaA3 GLY 7 HA2 0.11 0.16 0.78 -0.51 4.01 4.55 2ktaA3 GLY 7 HA3 0.07 0.00 0.28 -0.51 4.01 3.85 2ktaA3 GLU 8 H 0.11 0.26 -0.07 -0.55 8.60 8.35 2ktaA3 GLU 8 HA 0.06 0.14 0.65 -0.75 4.29 4.39 2ktaA3 GLU 8 HB2 0.04 0.18 0.03 -0.04 2.09 2.30 2ktaA3 GLU 8 HB3 0.06 0.04 0.05 -0.04 1.99 2.09 2ktaA3 GLU 8 HG2 -0.03 -0.10 0.02 -0.04 2.34 2.19 2ktaA3 GLU 8 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2ktaA3 TRP 9 H 0.29 0.11 -0.23 -0.55 7.97 7.60 2ktaA3 TRP 9 HA 0.11 0.10 0.36 -0.75 4.62 4.44 2ktaA3 TRP 9 HB2 0.08 0.04 0.06 -0.04 3.23 3.38 2ktaA3 TRP 9 HB3 0.04 0.03 0.01 -0.04 3.23 3.27 2ktaA3 TRP 9 HD1 0.11 0.04 -0.01 -0.04 7.22 7.32 2ktaA3 TRP 9 HE1 0.14 -0.01 -0.03 -0.04 10.20 10.26 2ktaA3 TRP 9 HE3 0.11 -0.07 -0.20 -0.04 7.59 7.39 2ktaA3 TRP 9 HZ2 0.30 -0.07 -0.00 -0.04 7.44 7.63 2ktaA3 TRP 9 HZ3 0.32 -0.00 -0.04 -0.04 7.13 7.37 2ktaA3 TRP 9 HH2 0.41 0.06 -0.01 -0.04 7.19 7.60 2ktaA3 MET 10 H 0.28 0.14 -0.18 -0.55 8.47 8.15 2ktaA3 MET 10 HA 0.16 0.06 0.31 -0.75 4.52 4.30 2ktaA3 MET 10 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 2ktaA3 MET 10 HB3 0.09 0.11 0.05 -0.04 2.03 2.23 2ktaA3 MET 10 HG2 0.08 0.05 -0.12 -0.04 2.63 2.59 2ktaA3 MET 10 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 2ktaA3 MET 10 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.04 2ktaA3 LYS 11 H 0.14 0.05 -0.69 -0.55 8.42 7.37 2ktaA3 LYS 11 HA 0.07 0.13 0.42 -0.75 4.32 4.18 2ktaA3 LYS 11 HB2 0.05 0.03 0.20 -0.04 1.87 2.11 2ktaA3 LYS 11 HB3 0.02 0.08 0.21 -0.04 1.79 2.06 2ktaA3 LYS 11 HG2 0.02 0.09 0.08 -0.04 1.46 1.61 2ktaA3 LYS 11 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2ktaA3 LYS 11 HD2 -0.02 -0.06 -0.27 -0.04 1.69 1.30 2ktaA3 LYS 11 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 2ktaA3 LYS 11 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2ktaA3 LYS 11 HE3 -0.05 0.06 -0.07 -0.04 2.99 2.89 2ktaA3 ASN 12 H -0.01 0.71 0.08 -0.55 8.53 8.77 2ktaA3 ASN 12 HA -0.16 0.04 0.46 -0.75 4.76 4.35 2ktaA3 ASN 12 HB2 -0.56 -0.10 0.08 -0.04 2.88 2.25 2ktaA3 ASN 12 HB3 -0.29 0.05 0.10 -0.04 2.79 2.61 2ktaA3 ASN 12 HD21 -1.99 -0.01 -0.12 -0.04 7.03 4.87 2ktaA3 ASN 12 HD22 -1.46 -0.10 -0.26 -0.04 7.74 5.88 2ktaA3 TYR 13 H 0.23 0.60 -0.25 -0.55 8.29 8.31 2ktaA3 TYR 13 HA 0.13 -0.02 0.44 -0.75 4.56 4.36 2ktaA3 TYR 13 HB2 0.56 -0.00 0.01 -0.04 3.06 3.59 2ktaA3 TYR 13 HB3 0.17 0.24 0.10 -0.04 2.98 3.45 2ktaA3 TYR 13 HD2 0.20 0.02 -0.06 -0.04 7.15 7.27 2ktaA3 TYR 13 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 2ktaA3 GLU 14 H 0.12 0.43 -0.32 -0.55 8.60 8.28 2ktaA3 GLU 14 HA -0.12 0.05 0.39 -0.75 4.29 3.85 2ktaA3 GLU 14 HB2 0.02 0.22 0.17 -0.04 2.09 2.47 2ktaA3 GLU 14 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2ktaA3 GLU 14 HG2 0.17 0.07 0.11 -0.04 2.34 2.65 2ktaA3 GLU 14 HG3 0.07 0.03 0.08 -0.04 2.34 2.48 2ktaA3 GLU 15 H -0.08 0.22 -0.30 -0.55 8.60 7.90 2ktaA3 GLU 15 HA -0.02 0.08 0.45 -0.75 4.29 4.04 2ktaA3 GLU 15 HB2 -0.18 0.17 0.23 -0.04 2.09 2.27 2ktaA3 GLU 15 HB3 -0.11 -0.08 0.01 -0.04 1.99 1.77 2ktaA3 GLU 15 HG2 -0.09 -0.09 0.05 -0.04 2.34 2.17 2ktaA3 GLU 15 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2ktaA3 LEU 16 H -0.17 0.50 -0.12 -0.55 8.37 8.03 2ktaA3 LEU 16 HA 0.07 0.02 0.46 -0.75 4.35 4.15 2ktaA3 LEU 16 HB2 -0.30 0.02 0.08 -0.04 1.64 1.39 2ktaA3 LEU 16 HB3 -0.11 0.10 0.02 -0.04 1.64 1.62 2ktaA3 LEU 16 HG 0.17 -0.04 0.00 -0.04 1.64 1.73 2ktaA3 LEU 16 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2ktaA3 LEU 16 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 2ktaA3 LYS 17 H -0.20 0.58 -0.10 -0.55 8.42 8.14 2ktaA3 LYS 17 HA -0.16 0.03 0.41 -0.75 4.32 3.86 2ktaA3 LYS 17 HB2 -0.63 0.14 0.11 -0.04 1.87 1.44 2ktaA3 LYS 17 HB3 -0.19 0.13 0.22 -0.04 1.79 1.91 2ktaA3 LYS 17 HG2 -0.10 0.02 -0.16 -0.04 1.46 1.18 2ktaA3 LYS 17 HG3 -0.23 -0.01 0.03 -0.04 1.46 1.21 2ktaA3 LYS 17 HD2 -0.20 -0.04 -0.05 -0.04 1.69 1.35 2ktaA3 LYS 17 HD3 -0.07 0.01 0.01 -0.04 1.68 1.58 2ktaA3 LYS 17 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2ktaA3 LYS 17 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2ktaA3 SER 18 H -0.04 0.51 -0.22 -0.55 8.46 8.17 2ktaA3 SER 18 HA -0.02 0.10 0.51 -0.75 4.49 4.33 2ktaA3 SER 18 HB2 -0.02 0.02 0.11 -0.04 3.95 4.01 2ktaA3 SER 18 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 2ktaA3 PHE 19 H 0.17 0.38 -0.21 -0.55 8.34 8.13 2ktaA3 PHE 19 HA 0.11 0.04 0.40 -0.75 4.62 4.41 2ktaA3 PHE 19 HB2 0.03 0.23 0.18 -0.04 3.15 3.55 2ktaA3 PHE 19 HB3 0.15 -0.02 0.08 -0.04 3.06 3.23 2ktaA3 PHE 19 HD2 0.14 0.02 -0.20 -0.04 7.28 7.20 2ktaA3 PHE 19 HE2 0.06 0.08 -0.01 -0.04 7.38 7.47 2ktaA3 PHE 19 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.12 2ktaA3 VAL 20 H 0.23 0.85 -0.08 -0.55 8.24 8.69 2ktaA3 VAL 20 HA 0.25 -0.24 0.41 -0.75 4.13 3.79 2ktaA3 VAL 20 HB 0.24 -0.04 0.04 -0.04 2.12 2.32 2ktaA3 VAL 20 HG13 0.06 0.07 -0.09 -0.04 0.97 0.97 2ktaA3 VAL 20 HG23 0.08 -0.05 -0.25 -0.04 0.95 0.70 2ktaA3 ARG 21 H 0.05 0.30 -0.33 -0.55 8.46 7.92 2ktaA3 ARG 21 HA -0.01 0.12 0.60 -0.75 4.34 4.30 2ktaA3 ARG 21 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.91 2ktaA3 ARG 21 HB3 -0.01 0.07 0.15 -0.04 1.80 1.97 2ktaA3 ARG 21 HG2 -0.02 -0.07 0.08 -0.04 1.67 1.61 2ktaA3 ARG 21 HG3 -0.01 0.11 0.17 -0.04 1.67 1.90 2ktaA3 ARG 21 HD2 -0.07 0.07 -0.61 -0.04 3.22 2.57 2ktaA3 ARG 21 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.00 2ktaA3 LYS 22 H -0.01 0.14 -0.58 -0.55 8.42 7.41 2ktaA3 LYS 22 HA -0.22 0.07 0.55 -0.75 4.32 3.97 2ktaA3 LYS 22 HB2 -0.18 0.13 0.12 -0.04 1.87 1.90 2ktaA3 LYS 22 HB3 -0.27 -0.00 0.25 -0.04 1.79 1.73 2ktaA3 LYS 22 HG2 -0.37 -0.09 -0.02 -0.04 1.46 0.94 2ktaA3 LYS 22 HG3 -1.11 0.01 -0.16 -0.04 1.46 0.16 2ktaA3 LYS 22 HD2 -0.31 0.05 0.08 -0.04 1.69 1.47 2ktaA3 LYS 22 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.43 2ktaA3 LYS 22 HE2 -0.41 -0.00 -0.01 -0.04 2.99 2.53 2ktaA3 LYS 22 HE3 -0.19 -0.02 0.01 -0.04 2.99 2.75 2ktaA3 TYR 23 H 0.04 0.57 0.20 -0.55 8.29 8.55 2ktaA3 TYR 23 HA -0.03 0.16 0.90 -0.75 4.56 4.84 2ktaA3 TYR 23 HB2 0.06 0.11 0.05 -0.04 3.06 3.24 2ktaA3 TYR 23 HB3 0.06 -0.01 0.08 -0.04 2.98 3.06 2ktaA3 TYR 23 HD2 -0.45 0.02 0.02 -0.04 7.15 6.70 2ktaA3 TYR 23 HE2 -0.22 -0.04 -0.02 -0.04 6.85 6.53 2ktaA3 ARG 24 H 0.10 0.05 -0.09 -0.55 8.46 7.97 2ktaA3 ARG 24 HA 0.03 0.21 0.57 -0.75 4.34 4.40 2ktaA3 ARG 24 HB2 0.01 0.12 0.02 -0.04 1.90 2.02 2ktaA3 ARG 24 HB3 -0.05 -0.11 0.20 -0.04 1.80 1.79 2ktaA3 ARG 24 HG2 -0.03 -0.11 0.04 -0.04 1.67 1.53 2ktaA3 ARG 24 HG3 -0.04 0.06 0.13 -0.04 1.67 1.78 2ktaA3 ARG 24 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2ktaA3 ARG 24 HD3 -0.01 0.05 -0.15 -0.04 3.22 3.07 2ktaA3 ARG 25 H 0.09 0.02 0.11 -0.55 8.46 8.12 2ktaA3 ARG 25 HA -0.01 -0.06 0.23 -0.75 4.34 3.75 2ktaA3 ARG 25 HB2 -0.24 0.34 0.18 -0.04 1.90 2.13 2ktaA3 ARG 25 HB3 -0.49 -0.19 0.08 -0.04 1.80 1.16 2ktaA3 ARG 25 HG2 -1.97 -0.10 -0.04 -0.04 1.67 -0.48 2ktaA3 ARG 25 HG3 -0.59 -0.00 -0.25 -0.04 1.67 0.78 2ktaA3 ARG 25 HD2 -0.79 -0.10 -0.07 -0.04 3.22 2.22 2ktaA3 ARG 25 HD3 -0.93 0.43 -0.02 -0.04 3.22 2.66 2ktaA3 PHE 26 H -0.60 0.10 -0.05 -0.55 8.34 7.23 2ktaA3 PHE 26 HA 0.18 0.32 0.62 -0.75 4.62 4.99 2ktaA3 PHE 26 HB2 -0.12 -0.04 0.02 -0.04 3.15 2.96 2ktaA3 PHE 26 HB3 -0.62 0.04 -0.06 -0.04 3.06 2.38 2ktaA3 PHE 26 HD2 -0.29 0.06 -0.12 -0.04 7.28 6.90 2ktaA3 PHE 26 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.27 2ktaA3 PHE 26 HZ 0.10 -0.02 -0.03 -0.04 7.32 7.34 2ktaA3 PRO 27 HA -0.02 0.01 0.40 -0.51 4.44 4.32 2ktaA3 PRO 27 HB2 0.03 0.02 0.11 -0.04 2.28 2.39 2ktaA3 PRO 27 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 2ktaA3 PRO 27 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 2ktaA3 PRO 27 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 2ktaA3 PRO 27 HD2 0.11 0.08 0.00 -0.04 3.68 3.83 2ktaA3 PRO 27 HD3 0.10 0.30 -0.56 -0.04 3.65 3.46 2ktaA3 LYS 28 H 0.04 0.19 0.27 -0.55 8.42 8.37 2ktaA3 LYS 28 HA 0.07 0.03 0.29 -0.75 4.32 3.95 2ktaA3 LYS 28 HB2 0.04 0.20 -0.16 -0.04 1.87 1.91 2ktaA3 LYS 28 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 2ktaA3 LYS 28 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 2ktaA3 LYS 28 HG3 0.03 -0.07 -0.16 -0.04 1.46 1.21 2ktaA3 LYS 28 HD2 0.03 0.03 -0.08 -0.04 1.69 1.63 2ktaA3 LYS 28 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2ktaA3 LYS 28 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2ktaA3 LYS 28 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2ktaA3 SER 29 H 0.16 0.26 -0.64 -0.55 8.46 7.68 2ktaA3 SER 29 HA 0.07 0.12 0.68 -0.75 4.49 4.61 2ktaA3 SER 29 HB2 0.20 -0.01 -0.10 -0.04 3.95 4.00 2ktaA3 SER 29 HB3 0.08 -0.11 -0.06 -0.04 3.93 3.81 2ktaA3 THR 30 H 0.04 0.15 0.14 -0.55 8.28 8.07 2ktaA3 THR 30 HA 0.10 0.12 0.45 -0.75 4.39 4.30 2ktaA3 THR 30 HB 0.02 0.07 0.02 -0.04 4.32 4.39 2ktaA3 THR 30 HG23 0.05 0.02 0.02 -0.04 1.22 1.26 2ktaA3 GLU 31 H -0.01 0.02 -0.03 -0.55 8.60 8.04 2ktaA3 GLU 31 HA -0.05 0.06 0.25 -0.75 4.29 3.79 2ktaA3 GLU 31 HB2 -0.31 0.19 -0.58 -0.04 2.09 1.35 2ktaA3 GLU 31 HB3 -0.26 -0.28 0.07 -0.04 1.99 1.47 2ktaA3 GLU 31 HG2 -0.19 0.12 -0.03 -0.04 2.34 2.21 2ktaA3 GLU 31 HG3 -0.82 0.06 -0.09 -0.04 2.34 1.44 2ktaA3 GLY 32 H -0.12 -0.06 0.10 -0.55 8.43 7.79 2ktaA3 GLY 32 HA2 -0.03 0.36 0.86 -0.51 4.01 4.68 2ktaA3 GLY 32 HA3 -0.04 0.04 0.41 -0.51 4.01 3.90 2ktaA3 ASN 33 H -0.08 0.18 0.20 -0.55 8.53 8.29 2ktaA3 ASN 33 HA -0.03 0.19 0.51 -0.75 4.76 4.68 2ktaA3 ASN 33 HB2 -0.11 0.05 0.05 -0.04 2.88 2.83 2ktaA3 ASN 33 HB3 -0.06 0.09 0.12 -0.04 2.79 2.90 2ktaA3 ASN 33 HD21 -0.07 0.06 0.05 -0.04 7.03 7.03 2ktaA3 ASN 33 HD22 -0.07 0.05 0.05 -0.04 7.74 7.73 2ktaA3 LEU 34 H -0.21 0.04 0.00 -0.55 8.37 7.66 2ktaA3 LEU 34 HA -0.10 0.14 0.57 -0.75 4.35 4.20 2ktaA3 LEU 34 HB2 -0.56 -0.06 0.06 -0.04 1.64 1.04 2ktaA3 LEU 34 HB3 -0.92 0.10 -0.07 -0.04 1.64 0.71 2ktaA3 LEU 34 HG -0.54 0.02 -0.00 -0.04 1.64 1.09 2ktaA3 LEU 34 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.55 2ktaA3 LEU 34 HD23 -0.32 0.02 -0.10 -0.04 0.89 0.45 2ktaA3 GLY 35 H -0.18 -0.13 -0.44 -0.55 8.43 7.14 2ktaA3 GLY 35 HA2 -0.03 0.11 0.35 -0.51 4.01 3.94 2ktaA3 GLY 35 HA3 -0.01 0.51 0.26 -0.51 4.01 4.25 2ktaA3 GLY 36 H 0.04 0.37 -0.22 -0.55 8.43 8.08 2ktaA3 GLY 36 HA2 0.12 0.10 0.53 -0.51 4.01 4.25 2ktaA3 GLY 36 HA3 0.06 0.08 0.28 -0.51 4.01 3.92 2ktaA3 TRP 37 H 0.20 0.22 -0.40 -0.55 7.97 7.45 2ktaA3 TRP 37 HA -0.07 0.02 0.39 -0.75 4.62 4.21 2ktaA3 TRP 37 HB2 -0.14 0.27 0.28 -0.04 3.23 3.61 2ktaA3 TRP 37 HB3 -0.10 0.07 0.19 -0.04 3.23 3.34 2ktaA3 TRP 37 HD1 -0.19 0.02 0.00 -0.04 7.22 7.02 2ktaA3 TRP 37 HE1 -0.57 -0.03 -0.04 -0.04 10.20 9.51 2ktaA3 TRP 37 HE3 -0.06 0.05 -0.10 -0.04 7.59 7.44 2ktaA3 TRP 37 HZ2 -2.02 -0.04 -0.04 -0.04 7.44 5.29 2ktaA3 TRP 37 HZ3 -0.18 0.03 -0.07 -0.04 7.13 6.86 2ktaA3 TRP 37 HH2 -0.21 0.00 -0.05 -0.04 7.19 6.89 2ktaA3 CYS 38 H 0.31 0.73 -0.08 -0.55 8.50 8.92 2ktaA3 CYS 38 HA 0.02 -0.00 0.35 -0.75 4.58 4.19 2ktaA3 CYS 38 HB2 0.64 -0.00 0.10 -0.04 2.97 3.67 2ktaA3 CYS 38 HB3 0.26 0.12 0.11 -0.04 2.97 3.43 2ktaA3 HIS 39 H 0.16 0.40 -0.26 -0.55 8.41 8.17 2ktaA3 HIS 39 HA 0.04 0.03 0.33 -0.75 4.63 4.27 2ktaA3 HIS 39 HB2 0.03 0.08 0.20 -0.04 3.26 3.54 2ktaA3 HIS 39 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.13 2ktaA3 HIS 39 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 2ktaA3 HIS 39 HE1 0.06 0.01 -0.02 -0.04 7.75 7.76 2ktaA3 THR 40 H 0.05 0.60 -0.21 -0.55 8.28 8.17 2ktaA3 THR 40 HA -0.00 0.05 0.38 -0.75 4.39 4.06 2ktaA3 THR 40 HB -0.01 0.13 0.15 -0.04 4.32 4.55 2ktaA3 THR 40 HG23 -0.17 0.04 -0.01 -0.04 1.22 1.03 2ktaA3 GLN 41 H -0.17 0.46 -0.24 -0.55 8.47 7.98 2ktaA3 GLN 41 HA -0.18 0.05 0.45 -0.75 4.36 3.92 2ktaA3 GLN 41 HB2 -0.51 0.27 0.15 -0.04 2.15 2.01 2ktaA3 GLN 41 HB3 -0.33 -0.06 0.02 -0.04 2.02 1.61 2ktaA3 GLN 41 HG2 -0.38 -0.06 0.04 -0.04 2.40 1.95 2ktaA3 GLN 41 HG3 -0.37 -0.01 -0.05 -0.04 2.39 1.92 2ktaA3 GLN 41 HE21 -0.65 0.02 0.06 -0.04 6.97 6.36 2ktaA3 GLN 41 HE22 -2.16 -0.11 0.02 -0.04 7.69 5.40 2ktaA3 ARG 42 H -0.07 0.61 -0.09 -0.55 8.46 8.36 2ktaA3 ARG 42 HA -0.07 0.03 0.61 -0.75 4.34 4.16 2ktaA3 ARG 42 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 2ktaA3 ARG 42 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 2ktaA3 ARG 42 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.55 2ktaA3 ARG 42 HG3 -0.00 0.27 0.17 -0.04 1.67 2.07 2ktaA3 ARG 42 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 2ktaA3 ARG 42 HD3 0.01 -0.01 -0.42 -0.04 3.22 2.76 2ktaA3 LYS 43 H -0.04 0.31 -0.45 -0.55 8.42 7.69 2ktaA3 LYS 43 HA -0.01 0.08 0.50 -0.75 4.32 4.14 2ktaA3 LYS 43 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2ktaA3 LYS 43 HB3 -0.02 0.31 0.16 -0.04 1.79 2.20 2ktaA3 LYS 43 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.41 2ktaA3 LYS 43 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 2ktaA3 LYS 43 HD2 -0.03 -0.01 -0.33 -0.04 1.69 1.28 2ktaA3 LYS 43 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.53 2ktaA3 LYS 43 HE2 -0.02 0.18 0.11 -0.04 2.99 3.21 2ktaA3 LYS 43 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 2ktaA3 MET 44 H -0.07 0.24 -0.25 -0.55 8.47 7.85 2ktaA3 MET 44 HA -0.04 0.09 0.51 -0.75 4.52 4.32 2ktaA3 MET 44 HB2 -0.08 0.13 0.07 -0.04 2.15 2.23 2ktaA3 MET 44 HB3 -0.05 -0.04 -0.05 -0.04 2.03 1.84 2ktaA3 MET 44 HG2 -0.10 0.07 0.21 -0.04 2.63 2.77 2ktaA3 MET 44 HG3 -0.09 -0.04 0.04 -0.04 2.56 2.42 2ktaA3 MET 44 HE3 -0.06 0.10 -0.02 -0.04 2.10 2.08 2ktaA3 ARG 45 H -0.08 0.32 -0.35 -0.55 8.46 7.80 2ktaA3 ARG 45 HA -0.10 -0.03 0.52 -0.75 4.34 3.98 2ktaA3 ARG 45 HB2 -0.17 -0.00 0.12 -0.04 1.90 1.81 2ktaA3 ARG 45 HB3 -0.15 0.15 0.11 -0.04 1.80 1.87 2ktaA3 ARG 45 HG2 -0.37 -0.01 -0.00 -0.04 1.67 1.24 2ktaA3 ARG 45 HG3 -0.20 0.05 -0.10 -0.04 1.67 1.38 2ktaA3 ARG 45 HD2 -0.13 -0.07 0.14 -0.04 3.22 3.12 2ktaA3 ARG 45 HD3 -0.21 -0.03 0.00 -0.04 3.22 2.94 2ktaA3 LYS 46 H -0.05 0.43 -0.11 -0.55 8.42 8.13 2ktaA3 LYS 46 HA -0.01 0.06 0.47 -0.75 4.32 4.09 2ktaA3 LYS 46 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2ktaA3 LYS 46 HB3 -0.01 0.10 0.15 -0.04 1.79 1.99 2ktaA3 LYS 46 HG2 0.00 0.02 -0.14 -0.04 1.46 1.30 2ktaA3 LYS 46 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2ktaA3 LYS 46 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 2ktaA3 LYS 46 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 2ktaA3 LYS 46 HE2 -0.00 0.08 0.03 -0.04 2.99 3.05 2ktaA3 LYS 46 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 2ktaA3 GLN 47 H -0.03 0.39 -0.28 -0.55 8.47 8.00 2ktaA3 GLN 47 HA -0.01 0.05 0.48 -0.75 4.36 4.11 2ktaA3 GLN 47 HB2 -0.03 0.01 0.18 -0.04 2.15 2.27 2ktaA3 GLN 47 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.95 2ktaA3 GLN 47 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.35 2ktaA3 GLN 47 HG3 -0.02 0.24 0.11 -0.04 2.39 2.69 2ktaA3 GLN 47 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 2ktaA3 GLN 47 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2ktaA3 GLY 48 H -0.04 0.11 -0.56 -0.55 8.43 7.39 2ktaA3 GLY 48 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 2ktaA3 GLY 48 HA3 -0.03 0.11 0.65 -0.51 4.01 4.23 2ktaA3 LYS 49 H -0.04 0.59 0.12 -0.55 8.42 8.54 2ktaA3 LYS 49 HA -0.02 0.21 0.78 -0.75 4.32 4.54 2ktaA3 LYS 49 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2ktaA3 LYS 49 HB3 -0.02 0.05 -0.11 -0.04 1.79 1.67 2ktaA3 LYS 49 HG2 -0.03 0.05 0.06 -0.04 1.46 1.50 2ktaA3 LYS 49 HG3 -0.03 -0.05 -0.19 -0.04 1.46 1.15 2ktaA3 LYS 49 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 2ktaA3 LYS 49 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 2ktaA3 LYS 49 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.82 2ktaA3 LYS 49 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2ktaA3 LEU 50 H -0.05 0.09 -0.14 -0.55 8.37 7.72 2ktaA3 LEU 50 HA -0.03 0.03 0.39 -0.75 4.35 3.99 2ktaA3 LEU 50 HB2 -0.08 -0.01 -0.04 -0.04 1.64 1.47 2ktaA3 LEU 50 HB3 -0.05 0.05 -0.15 -0.04 1.64 1.45 2ktaA3 LEU 50 HG -0.09 -0.06 -0.08 -0.04 1.64 1.38 2ktaA3 LEU 50 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.74 2ktaA3 LEU 50 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.86 2ktaA3 PRO 51 HA 0.01 0.20 0.64 -0.51 4.44 4.79 2ktaA3 PRO 51 HB2 0.06 -0.24 0.01 -0.04 2.28 2.07 2ktaA3 PRO 51 HB3 0.03 0.10 0.14 -0.04 2.02 2.26 2ktaA3 PRO 51 HG2 0.11 -0.03 0.09 -0.04 2.03 2.16 2ktaA3 PRO 51 HG3 0.04 0.17 0.10 -0.04 2.03 2.30 2ktaA3 PRO 51 HD2 0.05 -0.01 0.22 -0.04 3.68 3.90 2ktaA3 PRO 51 HD3 0.01 0.21 0.26 -0.04 3.65 4.09 2ktaA3 ASN 52 H 0.01 0.21 0.16 -0.55 8.53 8.37 2ktaA3 ASN 52 HA 0.04 0.17 0.38 -0.75 4.76 4.59 2ktaA3 ASN 52 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2ktaA3 ASN 52 HB3 0.01 -0.02 0.11 -0.04 2.79 2.85 2ktaA3 ASN 52 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 2ktaA3 ASN 52 HD22 0.02 0.04 -0.05 -0.04 7.74 7.70 2ktaA3 ASP 53 H 0.02 0.09 -0.13 -0.55 8.40 7.83 2ktaA3 ASP 53 HA -0.04 0.10 0.25 -0.75 4.63 4.18 2ktaA3 ASP 53 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.71 2ktaA3 ASP 53 HB3 -0.21 0.05 -0.01 -0.04 2.70 2.49 2ktaA3 ARG 54 H 0.16 0.16 -0.26 -0.55 8.46 7.97 2ktaA3 ARG 54 HA 0.57 0.04 0.38 -0.75 4.34 4.57 2ktaA3 ARG 54 HB2 0.52 -0.01 0.07 -0.04 1.90 2.44 2ktaA3 ARG 54 HB3 0.22 0.11 0.07 -0.04 1.80 2.17 2ktaA3 ARG 54 HG2 0.30 0.03 -0.28 -0.04 1.67 1.68 2ktaA3 ARG 54 HG3 0.56 -0.03 -0.02 -0.04 1.67 2.13 2ktaA3 ARG 54 HD2 -0.22 -0.01 -0.01 -0.04 3.22 2.94 2ktaA3 ARG 54 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.16 2ktaA3 ARG 55 H 0.19 0.25 -0.20 -0.55 8.46 8.15 2ktaA3 ARG 55 HA 0.52 0.04 0.34 -0.75 4.34 4.49 2ktaA3 ARG 55 HB2 0.22 0.00 0.06 -0.04 1.90 2.14 2ktaA3 ARG 55 HB3 0.15 0.08 0.10 -0.04 1.80 2.08 2ktaA3 ARG 55 HG2 0.66 -0.02 0.07 -0.04 1.67 2.34 2ktaA3 ARG 55 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 2ktaA3 ARG 55 HD2 0.10 -0.01 -0.09 -0.04 3.22 3.18 2ktaA3 ARG 55 HD3 0.20 0.02 -0.53 -0.04 3.22 2.87 2ktaA3 LEU 56 H 0.13 0.46 -0.38 -0.55 8.37 8.04 2ktaA3 LEU 56 HA 0.11 0.09 0.56 -0.75 4.35 4.36 2ktaA3 LEU 56 HB2 0.05 0.05 -0.02 -0.04 1.64 1.67 2ktaA3 LEU 56 HB3 0.01 0.02 0.10 -0.04 1.64 1.74 2ktaA3 LEU 56 HG 0.02 -0.00 -0.13 -0.04 1.64 1.49 2ktaA3 LEU 56 HD13 0.05 0.00 0.00 -0.04 0.93 0.94 2ktaA3 LEU 56 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2ktaA3 LEU 57 H 0.05 0.71 0.10 -0.55 8.37 8.69 2ktaA3 LEU 57 HA 0.07 0.04 0.39 -0.75 4.35 4.10 2ktaA3 LEU 57 HB2 -0.01 0.11 0.20 -0.04 1.64 1.90 2ktaA3 LEU 57 HB3 0.25 -0.02 -0.03 -0.04 1.64 1.81 2ktaA3 LEU 57 HG -0.24 0.01 0.03 -0.04 1.64 1.39 2ktaA3 LEU 57 HD13 -0.22 0.02 0.02 -0.04 0.93 0.71 2ktaA3 LEU 57 HD23 -0.92 -0.02 -0.05 -0.04 0.89 -0.14 2ktaA3 LEU 58 H 0.21 0.59 -0.14 -0.55 8.37 8.48 2ktaA3 LEU 58 HA 0.11 0.01 0.40 -0.75 4.35 4.11 2ktaA3 LEU 58 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 2ktaA3 LEU 58 HB3 -0.31 -0.04 0.02 -0.04 1.64 1.27 2ktaA3 LEU 58 HG 0.28 0.34 0.08 -0.04 1.64 2.30 2ktaA3 LEU 58 HD13 -0.41 -0.03 -0.10 -0.04 0.93 0.35 2ktaA3 LEU 58 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.89 2ktaA3 ASP 59 H 0.13 0.29 -0.42 -0.55 8.40 7.86 2ktaA3 ASP 59 HA 0.06 0.10 0.38 -0.75 4.63 4.41 2ktaA3 ASP 59 HB2 0.18 0.14 0.24 -0.04 2.71 3.24 2ktaA3 ASP 59 HB3 0.11 0.17 0.23 -0.04 2.70 3.17 2ktaA3 LYS 60 H 0.10 0.39 -0.30 -0.55 8.42 8.05 2ktaA3 LYS 60 HA 0.06 0.06 0.35 -0.75 4.32 4.03 2ktaA3 LYS 60 HB2 0.09 0.08 0.15 -0.04 1.87 2.14 2ktaA3 LYS 60 HB3 0.07 -0.03 -0.00 -0.04 1.79 1.79 2ktaA3 LYS 60 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.38 2ktaA3 LYS 60 HG3 0.04 -0.01 0.01 -0.04 1.46 1.47 2ktaA3 LYS 60 HD2 0.07 -0.06 -0.03 -0.04 1.69 1.62 2ktaA3 LYS 60 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.60 2ktaA3 LYS 60 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 2ktaA3 LYS 60 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2ktaA3 ILE 61 H 0.10 0.35 -0.16 -0.55 8.25 8.00 2ktaA3 ILE 61 HA 0.04 0.12 0.71 -0.75 4.18 4.29 2ktaA3 ILE 61 HB -0.01 0.02 0.12 -0.04 1.89 1.98 2ktaA3 ILE 61 HG12 0.11 0.20 0.22 -0.04 1.49 1.97 2ktaA3 ILE 61 HG13 0.10 0.00 -0.09 -0.04 1.21 1.17 2ktaA3 ILE 61 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.85 2ktaA3 ILE 61 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.63 2ktaA3 GLY 62 H 0.06 0.22 -0.38 -0.55 8.43 7.78 2ktaA3 GLY 62 HA2 0.01 0.06 0.16 -0.51 4.01 3.74 2ktaA3 GLY 62 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 2ktaA3 PHE 63 H 0.10 0.63 0.12 -0.55 8.34 8.64 2ktaA3 PHE 63 HA -0.17 0.08 0.67 -0.75 4.62 4.45 2ktaA3 PHE 63 HB2 -0.12 -0.02 0.02 -0.04 3.15 2.99 2ktaA3 PHE 63 HB3 -0.28 -0.09 -0.01 -0.04 3.06 2.64 2ktaA3 PHE 63 HD2 -0.71 -0.03 -0.20 -0.04 7.28 6.29 2ktaA3 PHE 63 HE2 -0.80 -0.05 -0.11 -0.04 7.38 6.38 2ktaA3 PHE 63 HZ -0.41 -0.00 -0.07 -0.04 7.32 6.79 2ktaA3 VAL 64 H -0.40 0.28 0.13 -0.55 8.24 7.70 2ktaA3 VAL 64 HA -0.20 0.13 0.78 -0.75 4.13 4.08 2ktaA3 VAL 64 HB -0.09 0.10 -0.04 -0.04 2.12 2.05 2ktaA3 VAL 64 HG13 -0.16 0.02 0.03 -0.04 0.97 0.82 2ktaA3 VAL 64 HG23 0.00 -0.06 -0.02 -0.04 0.95 0.83 2ktaA3 TRP 65 H -0.00 0.18 0.15 -0.55 7.97 7.74 2ktaA3 TRP 65 HA -0.02 0.08 0.32 -0.75 4.62 4.24 2ktaA3 TRP 65 HB2 0.02 0.01 0.10 -0.04 3.23 3.32 2ktaA3 TRP 65 HB3 0.02 0.00 0.06 -0.04 3.23 3.28 2ktaA3 TRP 65 HD1 0.05 -0.01 0.08 -0.04 7.22 7.30 2ktaA3 TRP 65 HE1 0.08 0.05 0.04 -0.04 10.20 10.33 2ktaA3 TRP 65 HE3 0.11 0.01 -0.03 -0.04 7.59 7.65 2ktaA3 TRP 65 HZ2 0.04 -0.06 0.01 -0.04 7.44 7.38 2ktaA3 TRP 65 HZ3 0.03 -0.01 -0.06 -0.04 7.13 7.04 2ktaA3 TRP 65 HH2 -0.07 -0.05 -0.09 -0.04 7.19 6.94 2ktaA3 SER 66 H 0.13 -0.03 -0.18 -0.55 8.46 7.83 2ktaA3 SER 66 HA 0.05 0.05 0.26 -0.75 4.49 4.11 2ktaA3 SER 66 HB2 0.01 0.21 -0.02 -0.04 3.95 4.10 2ktaA3 SER 66 HB3 0.01 -0.12 0.14 -0.04 3.93 3.92 2ktaA3 LEU 67 H 0.04 0.17 0.11 -0.55 8.37 8.14 2ktaA3 LEU 67 HA 0.06 0.40 0.55 -0.75 4.35 4.60 2ktaA3 LEU 67 HB2 0.05 0.02 0.18 -0.04 1.64 1.85 2ktaA3 LEU 67 HB3 0.06 -0.03 0.10 -0.04 1.64 1.72 2ktaA3 LEU 67 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 2ktaA3 LEU 67 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2ktaA3 LEU 67 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2ktaA3 GLU 68 H 0.03 0.19 -0.65 -0.55 8.60 7.62 2ktaA3 GLU 68 HA -0.04 0.11 0.39 -0.75 4.29 3.99 2ktaA3 GLU 68 HB2 0.05 0.13 0.01 -0.04 2.09 2.23 2ktaA3 GLU 68 HB3 0.03 -0.00 0.12 -0.04 1.99 2.09 2ktaA3 GLU 68 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2ktaA3 GLU 68 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.22 2ktaA3 HIS 69 H 0.01 0.02 -0.65 -0.55 8.41 7.24 2ktaA3 HIS 69 HA -0.09 0.18 0.62 -0.75 4.63 4.59 2ktaA3 HIS 69 HB2 0.02 0.04 -0.12 -0.04 3.26 3.17 2ktaA3 HIS 69 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 2ktaA3 HIS 69 HD2 -0.00 -0.02 -0.24 -0.04 6.97 6.67 2ktaA3 HIS 69 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2ktaA3 HIS 70 H 0.16 0.15 0.02 -0.55 8.41 8.19 2ktaA3 HIS 70 HA -0.03 0.15 0.90 -0.75 4.63 4.88 2ktaA3 HIS 70 HB2 0.08 -0.02 0.05 -0.04 3.26 3.33 2ktaA3 HIS 70 HB3 0.05 -0.01 0.15 -0.04 3.20 3.35 2ktaA3 HIS 70 HD2 0.08 -0.07 -0.15 -0.04 6.97 6.79 2ktaA3 HIS 70 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.72 2ktaA3 HIS 71 H -0.17 0.16 0.06 -0.55 8.41 7.91 2ktaA3 HIS 71 HA 0.01 0.15 0.49 -0.75 4.63 4.53 2ktaA3 HIS 71 HB2 -0.13 -0.01 -0.02 -0.04 3.26 3.06 2ktaA3 HIS 71 HB3 -0.04 -0.02 0.08 -0.04 3.20 3.17 2ktaA3 HIS 71 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.80 2ktaA3 HIS 71 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 2ktaA3 HIS 72 H 0.21 0.14 0.14 -0.55 8.41 8.35 2ktaA3 HIS 72 HA 0.07 0.14 0.72 -0.75 4.63 4.80 2ktaA3 HIS 72 HB2 0.08 0.02 0.09 -0.04 3.26 3.40 2ktaA3 HIS 72 HB3 0.07 0.02 0.07 -0.04 3.20 3.32 2ktaA3 HIS 72 HD2 0.11 0.04 0.03 -0.04 6.97 7.10 2ktaA3 HIS 72 HE1 0.11 0.01 0.00 -0.04 7.75 7.83 2ktaA3 HIS 73 H -0.25 0.16 0.14 -0.55 8.41 7.92 2ktaA3 HIS 73 HA -0.20 0.10 0.30 -0.75 4.63 4.07 2ktaA3 HIS 73 HB2 -0.23 -0.01 0.15 -0.04 3.26 3.13 2ktaA3 HIS 73 HB3 -0.33 0.02 -0.05 -0.04 3.20 2.79 2ktaA3 HIS 73 HD2 -0.10 0.03 -0.00 -0.04 6.97 6.85 2ktaA3 HIS 73 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 2ktaA3 HIS 74 H -0.31 0.06 -0.29 -0.55 8.41 7.32 2ktaA3 HIS 74 HA 0.01 0.29 0.69 -0.75 4.63 4.87 2ktaA3 HIS 74 HB2 0.08 -0.03 0.02 -0.04 3.26 3.28 2ktaA3 HIS 74 HB3 0.07 0.03 0.04 -0.04 3.20 3.30 2ktaA3 HIS 74 HD2 -0.01 -0.04 -0.09 -0.04 6.97 6.79 2ktaA3 HIS 74 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.71