============================================================================= 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 -8.214 2.955 1.968 -99.200 -91.000 TRP6 9 1.020 -6.094 1.927 1.812 -99.200 -91.000 TYR 13 0.840 -5.851 -2.126 4.670 -99.200 -91.000 PHE 19 1.000 0.723 -11.285 -3.329 -99.200 -91.000 TYR 23 0.840 3.246 -15.482 -1.443 -99.200 -91.000 PHE 26 1.000 3.227 -5.963 -4.423 -99.200 -91.000 TRP 37 1.040 -2.921 0.583 -4.251 -99.200 -91.000 TRP6 37 1.020 -2.169 0.291 -2.039 -99.200 -91.000 HIS 39 0.900 5.410 -0.445 -10.819 -99.200 -91.000 PHE 63 1.000 4.426 -3.021 1.367 -99.200 -91.000 TRP 65 1.040 6.830 1.088 4.587 -99.200 -91.000 TRP6 65 1.020 5.578 1.697 2.683 -99.200 -91.000 HIS 69 0.900 16.151 5.457 -4.804 -99.200 -91.000 HIS 70 0.900 19.190 5.432 2.280 -99.200 -91.000 HIS 71 0.900 27.075 1.514 -2.609 -99.200 -91.000 HIS 72 0.900 30.423 6.805 1.810 -99.200 -91.000 HIS 73 0.900 25.655 7.700 -4.643 -99.200 -91.000 HIS 74 0.900 23.202 14.208 -2.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA14 MET 1 HA 0.02 -0.05 0.15 -0.75 4.52 3.89 2ktaA14 MET 1 HB2 0.03 -0.01 -0.09 -0.04 2.15 2.04 2ktaA14 MET 1 HB3 0.03 -0.05 -0.05 -0.04 2.03 1.92 2ktaA14 MET 1 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.58 2ktaA14 MET 1 HG3 0.03 0.00 0.02 -0.04 2.56 2.56 2ktaA14 MET 1 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2ktaA14 ASN 2 H 0.02 0.11 0.02 -0.55 8.53 8.13 2ktaA14 ASN 2 HA 0.02 0.22 0.95 -0.75 4.76 5.19 2ktaA14 ASN 2 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 2ktaA14 ASN 2 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 2ktaA14 ASN 2 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 2ktaA14 ASN 2 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2ktaA14 GLN 3 H 0.02 0.25 0.03 -0.55 8.47 8.22 2ktaA14 GLN 3 HA 0.03 -0.01 0.56 -0.75 4.36 4.19 2ktaA14 GLN 3 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 2ktaA14 GLN 3 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 2ktaA14 GLN 3 HG2 0.04 -0.03 -0.00 -0.04 2.40 2.36 2ktaA14 GLN 3 HG3 0.03 0.04 -0.06 -0.04 2.39 2.36 2ktaA14 GLN 3 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2ktaA14 GLN 3 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2ktaA14 ASN 4 H 0.03 0.09 0.21 -0.55 8.53 8.31 2ktaA14 ASN 4 HA 0.02 0.24 0.80 -0.75 4.76 5.07 2ktaA14 ASN 4 HB2 0.02 -0.13 0.14 -0.04 2.88 2.87 2ktaA14 ASN 4 HB3 0.02 0.09 -0.12 -0.04 2.79 2.74 2ktaA14 ASN 4 HD21 0.02 0.27 -0.01 -0.04 7.03 7.27 2ktaA14 ASN 4 HD22 0.02 -0.06 0.00 -0.04 7.74 7.67 2ktaA14 LEU 5 H 0.02 0.19 0.06 -0.55 8.37 8.10 2ktaA14 LEU 5 HA 0.03 0.19 0.86 -0.75 4.35 4.68 2ktaA14 LEU 5 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 2ktaA14 LEU 5 HB3 0.02 0.00 0.25 -0.04 1.64 1.88 2ktaA14 LEU 5 HG 0.03 0.03 0.03 -0.04 1.64 1.69 2ktaA14 LEU 5 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2ktaA14 LEU 5 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 2ktaA14 GLN 6 H 0.05 0.44 -0.11 -0.55 8.47 8.30 2ktaA14 GLN 6 HA 0.04 0.22 0.97 -0.75 4.36 4.84 2ktaA14 GLN 6 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 2ktaA14 GLN 6 HB3 0.04 0.06 -0.08 -0.04 2.02 1.99 2ktaA14 GLN 6 HG2 0.07 -0.22 0.01 -0.04 2.40 2.22 2ktaA14 GLN 6 HG3 0.05 0.08 0.00 -0.04 2.39 2.48 2ktaA14 GLN 6 HE21 0.07 -0.17 0.27 -0.04 6.97 7.10 2ktaA14 GLN 6 HE22 0.05 0.26 0.19 -0.04 7.69 8.14 2ktaA14 GLY 7 H 0.05 0.27 0.07 -0.55 8.43 8.27 2ktaA14 GLY 7 HA2 0.12 0.14 0.58 -0.51 4.01 4.34 2ktaA14 GLY 7 HA3 0.07 0.11 0.41 -0.51 4.01 4.09 2ktaA14 GLU 8 H 0.11 0.56 -0.46 -0.55 8.60 8.26 2ktaA14 GLU 8 HA 0.04 0.12 0.41 -0.75 4.29 4.11 2ktaA14 GLU 8 HB2 0.06 0.02 0.09 -0.04 2.09 2.21 2ktaA14 GLU 8 HB3 0.07 0.05 0.02 -0.04 1.99 2.08 2ktaA14 GLU 8 HG2 0.15 0.06 0.03 -0.04 2.34 2.54 2ktaA14 GLU 8 HG3 0.19 -0.03 -0.27 -0.04 2.34 2.19 2ktaA14 TRP 9 H 0.30 0.17 -0.28 -0.55 7.97 7.61 2ktaA14 TRP 9 HA 0.07 0.10 0.48 -0.75 4.62 4.52 2ktaA14 TRP 9 HB2 0.09 0.08 0.09 -0.04 3.23 3.45 2ktaA14 TRP 9 HB3 0.04 -0.01 0.07 -0.04 3.23 3.28 2ktaA14 TRP 9 HD1 -0.00 0.02 -0.05 -0.04 7.22 7.14 2ktaA14 TRP 9 HE1 -0.11 0.04 -0.06 -0.04 10.20 10.02 2ktaA14 TRP 9 HE3 0.24 -0.03 0.07 -0.04 7.59 7.83 2ktaA14 TRP 9 HZ2 -0.30 0.04 -0.05 -0.04 7.44 7.09 2ktaA14 TRP 9 HZ3 0.53 0.04 -0.04 -0.04 7.13 7.61 2ktaA14 TRP 9 HH2 0.24 0.09 -0.02 -0.04 7.19 7.46 2ktaA14 MET 10 H 0.04 0.24 -0.21 -0.55 8.47 7.99 2ktaA14 MET 10 HA -0.45 0.07 0.42 -0.75 4.52 3.80 2ktaA14 MET 10 HB2 -0.05 0.17 0.12 -0.04 2.15 2.35 2ktaA14 MET 10 HB3 -0.11 0.04 0.06 -0.04 2.03 1.98 2ktaA14 MET 10 HG2 -0.04 -0.09 0.04 -0.04 2.63 2.49 2ktaA14 MET 10 HG3 -0.02 0.04 0.05 -0.04 2.56 2.58 2ktaA14 MET 10 HE3 -0.63 -0.00 -0.09 -0.04 2.10 1.33 2ktaA14 LYS 11 H -0.06 0.07 -0.63 -0.55 8.42 7.25 2ktaA14 LYS 11 HA -0.11 0.13 0.58 -0.75 4.32 4.17 2ktaA14 LYS 11 HB2 -0.04 -0.00 0.08 -0.04 1.87 1.88 2ktaA14 LYS 11 HB3 -0.05 0.10 0.19 -0.04 1.79 2.00 2ktaA14 LYS 11 HG2 -0.07 0.02 0.03 -0.04 1.46 1.40 2ktaA14 LYS 11 HG3 -0.04 0.00 -0.00 -0.04 1.46 1.38 2ktaA14 LYS 11 HD2 -0.12 -0.03 -0.46 -0.04 1.69 1.04 2ktaA14 LYS 11 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.51 2ktaA14 LYS 11 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2ktaA14 LYS 11 HE3 -0.06 0.05 -0.05 -0.04 2.99 2.88 2ktaA14 ASN 12 H -0.12 0.79 0.14 -0.55 8.53 8.79 2ktaA14 ASN 12 HA -0.31 0.06 0.45 -0.75 4.76 4.20 2ktaA14 ASN 12 HB2 -0.88 -0.04 0.03 -0.04 2.88 1.95 2ktaA14 ASN 12 HB3 -0.26 0.00 0.06 -0.04 2.79 2.55 2ktaA14 ASN 12 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 2ktaA14 ASN 12 HD22 0.47 -0.07 -0.15 -0.04 7.74 7.95 2ktaA14 TYR 13 H -0.40 0.59 -0.13 -0.55 8.29 7.80 2ktaA14 TYR 13 HA -0.60 0.06 0.49 -0.75 4.56 3.75 2ktaA14 TYR 13 HB2 -2.23 0.03 0.10 -0.04 3.06 0.92 2ktaA14 TYR 13 HB3 -0.89 0.02 0.12 -0.04 2.98 2.18 2ktaA14 TYR 13 HD2 -0.29 -0.01 -0.03 -0.04 7.15 6.78 2ktaA14 TYR 13 HE2 -0.00 0.04 -0.12 -0.04 6.85 6.73 2ktaA14 GLU 14 H -0.31 0.35 -0.19 -0.55 8.60 7.90 2ktaA14 GLU 14 HA -0.44 0.06 0.51 -0.75 4.29 3.66 2ktaA14 GLU 14 HB2 -0.18 -0.01 0.07 -0.04 2.09 1.94 2ktaA14 GLU 14 HB3 -0.20 0.02 0.12 -0.04 1.99 1.90 2ktaA14 GLU 14 HG2 -0.19 0.31 0.20 -0.04 2.34 2.63 2ktaA14 GLU 14 HG3 -0.18 0.07 -0.01 -0.04 2.34 2.19 2ktaA14 GLU 15 H -0.30 0.19 -0.58 -0.55 8.60 7.37 2ktaA14 GLU 15 HA -0.16 0.07 0.44 -0.75 4.29 3.89 2ktaA14 GLU 15 HB2 -0.21 0.32 0.19 -0.04 2.09 2.35 2ktaA14 GLU 15 HB3 -0.32 0.07 0.13 -0.04 1.99 1.83 2ktaA14 GLU 15 HG2 -0.20 -0.11 -0.02 -0.04 2.34 1.97 2ktaA14 GLU 15 HG3 -0.13 0.02 0.08 -0.04 2.34 2.27 2ktaA14 LEU 16 H -0.38 0.40 -0.32 -0.55 8.37 7.51 2ktaA14 LEU 16 HA -0.23 0.03 0.69 -0.75 4.35 4.10 2ktaA14 LEU 16 HB2 -0.48 0.01 0.10 -0.04 1.64 1.23 2ktaA14 LEU 16 HB3 -0.32 0.13 0.16 -0.04 1.64 1.57 2ktaA14 LEU 16 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 2ktaA14 LEU 16 HD13 -0.10 -0.03 0.04 -0.04 0.93 0.80 2ktaA14 LEU 16 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2ktaA14 LYS 17 H -0.39 0.64 0.05 -0.55 8.42 8.17 2ktaA14 LYS 17 HA -0.19 0.04 0.36 -0.75 4.32 3.77 2ktaA14 LYS 17 HB2 -0.77 0.12 0.13 -0.04 1.87 1.31 2ktaA14 LYS 17 HB3 -0.35 -0.00 0.20 -0.04 1.79 1.60 2ktaA14 LYS 17 HG2 -0.18 0.03 -0.13 -0.04 1.46 1.13 2ktaA14 LYS 17 HG3 -0.26 0.01 0.04 -0.04 1.46 1.21 2ktaA14 LYS 17 HD2 -0.51 -0.04 -0.04 -0.04 1.69 1.06 2ktaA14 LYS 17 HD3 -0.23 -0.01 -0.01 -0.04 1.68 1.39 2ktaA14 LYS 17 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.88 2ktaA14 LYS 17 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2ktaA14 SER 18 H -0.16 0.50 -0.17 -0.55 8.46 8.08 2ktaA14 SER 18 HA -0.09 0.07 0.36 -0.75 4.49 4.07 2ktaA14 SER 18 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.83 2ktaA14 SER 18 HB3 -0.10 -0.00 0.10 -0.04 3.93 3.89 2ktaA14 PHE 19 H 0.06 0.17 -0.58 -0.55 8.34 7.43 2ktaA14 PHE 19 HA -0.03 0.09 0.48 -0.75 4.62 4.40 2ktaA14 PHE 19 HB2 -0.11 0.11 0.15 -0.04 3.15 3.26 2ktaA14 PHE 19 HB3 -0.08 0.04 0.14 -0.04 3.06 3.12 2ktaA14 PHE 19 HD2 0.07 0.03 -0.15 -0.04 7.28 7.19 2ktaA14 PHE 19 HE2 0.11 0.05 -0.03 -0.04 7.38 7.47 2ktaA14 PHE 19 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2ktaA14 VAL 20 H 0.16 0.75 0.07 -0.55 8.24 8.67 2ktaA14 VAL 20 HA 0.26 -0.14 0.46 -0.75 4.13 3.95 2ktaA14 VAL 20 HB 0.10 0.12 0.06 -0.04 2.12 2.35 2ktaA14 VAL 20 HG13 0.16 0.01 -0.30 -0.04 0.97 0.80 2ktaA14 VAL 20 HG23 0.36 -0.04 0.02 -0.04 0.95 1.24 2ktaA14 ARG 21 H -0.01 0.52 -0.24 -0.55 8.46 8.18 2ktaA14 ARG 21 HA -0.03 0.10 0.35 -0.75 4.34 4.00 2ktaA14 ARG 21 HB2 -0.07 0.08 0.12 -0.04 1.90 1.99 2ktaA14 ARG 21 HB3 -0.09 0.10 0.06 -0.04 1.80 1.82 2ktaA14 ARG 21 HG2 -0.08 0.01 -0.04 -0.04 1.67 1.52 2ktaA14 ARG 21 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.63 2ktaA14 ARG 21 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.03 2ktaA14 ARG 21 HD3 -0.08 -0.00 -0.02 -0.04 3.22 3.07 2ktaA14 LYS 22 H -0.15 0.19 -0.73 -0.55 8.42 7.17 2ktaA14 LYS 22 HA -0.24 0.09 0.54 -0.75 4.32 3.96 2ktaA14 LYS 22 HB2 -0.38 0.02 0.09 -0.04 1.87 1.57 2ktaA14 LYS 22 HB3 -0.78 0.03 0.20 -0.04 1.79 1.20 2ktaA14 LYS 22 HG2 -0.95 0.02 -0.15 -0.04 1.46 0.34 2ktaA14 LYS 22 HG3 -0.41 -0.03 0.03 -0.04 1.46 1.01 2ktaA14 LYS 22 HD2 -0.44 -0.02 0.02 -0.04 1.69 1.20 2ktaA14 LYS 22 HD3 -1.30 -0.02 0.00 -0.04 1.68 0.32 2ktaA14 LYS 22 HE2 -0.46 0.02 -0.02 -0.04 2.99 2.49 2ktaA14 LYS 22 HE3 -0.26 -0.01 -0.00 -0.04 2.99 2.67 2ktaA14 TYR 23 H -0.14 0.32 0.16 -0.55 8.29 8.08 2ktaA14 TYR 23 HA -0.05 0.13 0.67 -0.75 4.56 4.56 2ktaA14 TYR 23 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 2ktaA14 TYR 23 HB3 0.00 0.02 0.04 -0.04 2.98 3.01 2ktaA14 TYR 23 HD2 -0.52 0.03 0.01 -0.04 7.15 6.64 2ktaA14 TYR 23 HE2 -0.42 -0.04 -0.00 -0.04 6.85 6.35 2ktaA14 ARG 24 H 0.10 0.13 0.08 -0.55 8.46 8.22 2ktaA14 ARG 24 HA 0.12 -0.11 0.48 -0.75 4.34 4.08 2ktaA14 ARG 24 HB2 0.03 0.19 0.25 -0.04 1.90 2.33 2ktaA14 ARG 24 HB3 -0.00 -0.12 0.17 -0.04 1.80 1.80 2ktaA14 ARG 24 HG2 0.00 -0.08 0.09 -0.04 1.67 1.64 2ktaA14 ARG 24 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 2ktaA14 ARG 24 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2ktaA14 ARG 24 HD3 0.01 -0.01 -0.30 -0.04 3.22 2.88 2ktaA14 ARG 25 H 0.27 -0.00 0.06 -0.55 8.46 8.24 2ktaA14 ARG 25 HA 0.24 -0.07 0.33 -0.75 4.34 4.08 2ktaA14 ARG 25 HB2 -0.05 0.46 0.09 -0.04 1.90 2.35 2ktaA14 ARG 25 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.59 2ktaA14 ARG 25 HG2 -0.55 -0.09 -0.03 -0.04 1.67 0.96 2ktaA14 ARG 25 HG3 -0.30 0.03 -0.08 -0.04 1.67 1.28 2ktaA14 ARG 25 HD2 -0.29 -0.04 -0.06 -0.04 3.22 2.80 2ktaA14 ARG 25 HD3 -0.37 -0.13 0.03 -0.04 3.22 2.71 2ktaA14 PHE 26 H -0.07 0.15 -0.02 -0.55 8.34 7.85 2ktaA14 PHE 26 HA 0.15 0.34 0.77 -0.75 4.62 5.13 2ktaA14 PHE 26 HB2 -0.05 -0.19 0.10 -0.04 3.15 2.97 2ktaA14 PHE 26 HB3 0.12 0.12 -0.07 -0.04 3.06 3.18 2ktaA14 PHE 26 HD2 0.04 -0.10 -0.01 -0.04 7.28 7.17 2ktaA14 PHE 26 HE2 0.04 0.01 -0.09 -0.04 7.38 7.30 2ktaA14 PHE 26 HZ 0.07 0.11 -0.01 -0.04 7.32 7.44 2ktaA14 PRO 27 HA -0.12 0.08 0.43 -0.51 4.44 4.32 2ktaA14 PRO 27 HB2 -0.02 0.05 0.18 -0.04 2.28 2.45 2ktaA14 PRO 27 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2ktaA14 PRO 27 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 2ktaA14 PRO 27 HG3 -0.04 0.07 -0.02 -0.04 2.03 1.99 2ktaA14 PRO 27 HD2 0.03 0.10 0.02 -0.04 3.68 3.80 2ktaA14 PRO 27 HD3 0.06 0.29 -0.33 -0.04 3.65 3.64 2ktaA14 LYS 28 H -0.11 0.59 0.31 -0.55 8.42 8.66 2ktaA14 LYS 28 HA 0.06 -0.06 0.24 -0.75 4.32 3.80 2ktaA14 LYS 28 HB2 0.01 0.26 -0.02 -0.04 1.87 2.08 2ktaA14 LYS 28 HB3 0.05 0.00 0.11 -0.04 1.79 1.91 2ktaA14 LYS 28 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2ktaA14 LYS 28 HG3 -0.05 -0.09 -0.17 -0.04 1.46 1.11 2ktaA14 LYS 28 HD2 -0.00 0.06 -0.12 -0.04 1.69 1.59 2ktaA14 LYS 28 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 2ktaA14 LYS 28 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.85 2ktaA14 LYS 28 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ktaA14 SER 29 H 0.17 0.01 -0.46 -0.55 8.46 7.63 2ktaA14 SER 29 HA 0.06 0.20 0.19 -0.75 4.49 4.19 2ktaA14 SER 29 HB2 0.14 -0.30 0.13 -0.04 3.95 3.87 2ktaA14 SER 29 HB3 0.15 0.11 -0.01 -0.04 3.93 4.13 2ktaA14 THR 30 H 0.05 -0.12 0.05 -0.55 8.28 7.72 2ktaA14 THR 30 HA 0.04 0.38 0.91 -0.75 4.39 4.96 2ktaA14 THR 30 HB 0.01 0.00 0.01 -0.04 4.32 4.31 2ktaA14 THR 30 HG23 0.06 0.04 -0.07 -0.04 1.22 1.20 2ktaA14 GLU 31 H 0.06 -0.09 0.05 -0.55 8.60 8.07 2ktaA14 GLU 31 HA 0.14 -0.15 0.33 -0.75 4.29 3.86 2ktaA14 GLU 31 HB2 0.11 0.31 -0.25 -0.04 2.09 2.21 2ktaA14 GLU 31 HB3 0.18 0.04 0.15 -0.04 1.99 2.32 2ktaA14 GLU 31 HG2 0.16 -0.05 0.03 -0.04 2.34 2.43 2ktaA14 GLU 31 HG3 0.13 -0.07 -0.36 -0.04 2.34 2.00 2ktaA14 GLY 32 H -0.02 -0.06 -0.34 -0.55 8.43 7.47 2ktaA14 GLY 32 HA2 0.03 0.32 0.65 -0.51 4.01 4.50 2ktaA14 GLY 32 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2ktaA14 ASN 33 H -0.04 0.18 0.11 -0.55 8.53 8.23 2ktaA14 ASN 33 HA 0.02 0.19 0.45 -0.75 4.76 4.67 2ktaA14 ASN 33 HB2 -0.10 -0.06 0.18 -0.04 2.88 2.85 2ktaA14 ASN 33 HB3 -0.09 0.06 -0.01 -0.04 2.79 2.71 2ktaA14 ASN 33 HD21 -0.08 0.00 0.00 -0.04 7.03 6.92 2ktaA14 ASN 33 HD22 -0.03 0.05 0.01 -0.04 7.74 7.72 2ktaA14 LEU 34 H -0.17 0.10 -0.02 -0.55 8.37 7.73 2ktaA14 LEU 34 HA -0.01 0.16 0.33 -0.75 4.35 4.07 2ktaA14 LEU 34 HB2 -0.73 -0.08 0.06 -0.04 1.64 0.85 2ktaA14 LEU 34 HB3 -0.77 0.08 0.02 -0.04 1.64 0.93 2ktaA14 LEU 34 HG -0.34 -0.08 0.01 -0.04 1.64 1.19 2ktaA14 LEU 34 HD13 -0.59 0.11 -0.00 -0.04 0.93 0.41 2ktaA14 LEU 34 HD23 -0.39 0.00 -0.16 -0.04 0.89 0.31 2ktaA14 GLY 35 H -0.03 -0.06 -0.45 -0.55 8.43 7.34 2ktaA14 GLY 35 HA2 0.43 0.11 0.46 -0.51 4.01 4.50 2ktaA14 GLY 35 HA3 0.18 -0.02 0.23 -0.51 4.01 3.89 2ktaA14 GLY 36 H 0.16 0.38 -0.49 -0.55 8.43 7.93 2ktaA14 GLY 36 HA2 0.29 0.08 0.43 -0.51 4.01 4.30 2ktaA14 GLY 36 HA3 0.18 0.15 0.27 -0.51 4.01 4.09 2ktaA14 TRP 37 H 0.32 0.28 -0.33 -0.55 7.97 7.68 2ktaA14 TRP 37 HA 0.07 0.05 0.47 -0.75 4.62 4.45 2ktaA14 TRP 37 HB2 0.02 0.12 0.13 -0.04 3.23 3.46 2ktaA14 TRP 37 HB3 0.04 0.08 0.12 -0.04 3.23 3.43 2ktaA14 TRP 37 HD1 0.08 0.02 -0.00 -0.04 7.22 7.28 2ktaA14 TRP 37 HE1 0.17 -0.03 -0.04 -0.04 10.20 10.27 2ktaA14 TRP 37 HE3 0.03 0.03 -0.10 -0.04 7.59 7.51 2ktaA14 TRP 37 HZ2 0.43 -0.04 -0.04 -0.04 7.44 7.75 2ktaA14 TRP 37 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 2ktaA14 TRP 37 HH2 0.46 0.02 -0.06 -0.04 7.19 7.57 2ktaA14 CYS 38 H 0.34 0.67 -0.10 -0.55 8.50 8.87 2ktaA14 CYS 38 HA 0.05 0.02 0.43 -0.75 4.58 4.33 2ktaA14 CYS 38 HB2 0.44 -0.01 0.15 -0.04 2.97 3.50 2ktaA14 CYS 38 HB3 -0.02 0.13 0.19 -0.04 2.97 3.23 2ktaA14 HIS 39 H 0.01 0.51 -0.19 -0.55 8.41 8.20 2ktaA14 HIS 39 HA 0.03 0.03 0.39 -0.75 4.63 4.32 2ktaA14 HIS 39 HB2 0.06 0.08 0.17 -0.04 3.26 3.53 2ktaA14 HIS 39 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 2ktaA14 HIS 39 HD2 0.08 -0.04 -0.24 -0.04 6.97 6.72 2ktaA14 HIS 39 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2ktaA14 THR 40 H 0.05 0.43 -0.40 -0.55 8.28 7.81 2ktaA14 THR 40 HA 0.01 0.06 0.50 -0.75 4.39 4.20 2ktaA14 THR 40 HB 0.01 0.15 0.16 -0.04 4.32 4.60 2ktaA14 THR 40 HG23 -0.29 0.10 0.03 -0.04 1.22 1.02 2ktaA14 GLN 41 H -0.18 0.50 -0.10 -0.55 8.47 8.14 2ktaA14 GLN 41 HA -0.15 -0.02 0.46 -0.75 4.36 3.89 2ktaA14 GLN 41 HB2 -0.20 0.14 0.16 -0.04 2.15 2.21 2ktaA14 GLN 41 HB3 -0.05 -0.01 -0.00 -0.04 2.02 1.91 2ktaA14 GLN 41 HG2 -0.27 -0.03 0.00 -0.04 2.40 2.06 2ktaA14 GLN 41 HG3 -0.43 -0.05 -0.01 -0.04 2.39 1.86 2ktaA14 GLN 41 HE21 -1.17 -0.01 0.04 -0.04 6.97 5.79 2ktaA14 GLN 41 HE22 -3.73 -0.12 -0.09 -0.04 7.69 3.71 2ktaA14 ARG 42 H -0.01 0.50 -0.24 -0.55 8.46 8.16 2ktaA14 ARG 42 HA 0.04 0.03 0.48 -0.75 4.34 4.13 2ktaA14 ARG 42 HB2 0.05 0.03 0.10 -0.04 1.90 2.05 2ktaA14 ARG 42 HB3 0.08 0.28 0.17 -0.04 1.80 2.30 2ktaA14 ARG 42 HG2 0.11 -0.02 -0.00 -0.04 1.67 1.72 2ktaA14 ARG 42 HG3 0.07 -0.00 -0.16 -0.04 1.67 1.53 2ktaA14 ARG 42 HD2 0.06 -0.02 0.08 -0.04 3.22 3.30 2ktaA14 ARG 42 HD3 0.05 0.00 0.02 -0.04 3.22 3.26 2ktaA14 LYS 43 H 0.01 0.38 -0.33 -0.55 8.42 7.93 2ktaA14 LYS 43 HA 0.01 0.07 0.49 -0.75 4.32 4.14 2ktaA14 LYS 43 HB2 -0.01 0.14 0.23 -0.04 1.87 2.19 2ktaA14 LYS 43 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2ktaA14 LYS 43 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 2ktaA14 LYS 43 HG3 0.03 0.19 0.14 -0.04 1.46 1.78 2ktaA14 LYS 43 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2ktaA14 LYS 43 HD3 0.01 -0.02 0.09 -0.04 1.68 1.72 2ktaA14 LYS 43 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2ktaA14 LYS 43 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2ktaA14 MET 44 H -0.05 0.74 0.13 -0.55 8.47 8.74 2ktaA14 MET 44 HA -0.05 0.04 0.20 -0.75 4.52 3.96 2ktaA14 MET 44 HB2 -0.10 0.00 0.08 -0.04 2.15 2.09 2ktaA14 MET 44 HB3 -0.09 -0.05 -0.07 -0.04 2.03 1.78 2ktaA14 MET 44 HG2 -0.09 0.52 0.06 -0.04 2.63 3.09 2ktaA14 MET 44 HG3 -0.12 -0.08 -0.08 -0.04 2.56 2.24 2ktaA14 MET 44 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 2ktaA14 ARG 45 H -0.04 0.60 -0.38 -0.55 8.46 8.09 2ktaA14 ARG 45 HA -0.07 -0.05 0.66 -0.75 4.34 4.13 2ktaA14 ARG 45 HB2 -0.08 -0.05 0.10 -0.04 1.90 1.83 2ktaA14 ARG 45 HB3 -0.02 0.15 0.14 -0.04 1.80 2.03 2ktaA14 ARG 45 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.52 2ktaA14 ARG 45 HG3 -0.04 0.05 -0.25 -0.04 1.67 1.39 2ktaA14 ARG 45 HD2 -0.08 -0.05 0.15 -0.04 3.22 3.20 2ktaA14 ARG 45 HD3 -0.15 -0.03 0.01 -0.04 3.22 3.01 2ktaA14 LYS 46 H -0.01 0.38 -0.09 -0.55 8.42 8.15 2ktaA14 LYS 46 HA -0.01 0.03 0.42 -0.75 4.32 4.01 2ktaA14 LYS 46 HB2 0.02 0.04 0.20 -0.04 1.87 2.09 2ktaA14 LYS 46 HB3 0.00 0.06 0.21 -0.04 1.79 2.03 2ktaA14 LYS 46 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 2ktaA14 LYS 46 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 2ktaA14 LYS 46 HD2 -0.01 0.05 -0.33 -0.04 1.69 1.36 2ktaA14 LYS 46 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 2ktaA14 LYS 46 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 2ktaA14 LYS 46 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 2ktaA14 GLN 47 H -0.02 0.64 -0.22 -0.55 8.47 8.31 2ktaA14 GLN 47 HA -0.02 0.07 0.56 -0.75 4.36 4.22 2ktaA14 GLN 47 HB2 -0.03 -0.04 -0.07 -0.04 2.15 1.98 2ktaA14 GLN 47 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 2ktaA14 GLN 47 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 2ktaA14 GLN 47 HG3 -0.01 0.09 -0.06 -0.04 2.39 2.37 2ktaA14 GLN 47 HE21 -0.02 0.04 -0.09 -0.04 6.97 6.86 2ktaA14 GLN 47 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 2ktaA14 GLY 48 H -0.03 0.13 -0.55 -0.55 8.43 7.43 2ktaA14 GLY 48 HA2 -0.04 0.04 0.38 -0.51 4.01 3.87 2ktaA14 GLY 48 HA3 -0.03 0.06 0.43 -0.51 4.01 3.97 2ktaA14 LYS 49 H -0.05 0.56 0.24 -0.55 8.42 8.62 2ktaA14 LYS 49 HA -0.05 0.16 0.63 -0.75 4.32 4.31 2ktaA14 LYS 49 HB2 -0.04 -0.08 0.13 -0.04 1.87 1.84 2ktaA14 LYS 49 HB3 -0.04 0.13 -0.11 -0.04 1.79 1.73 2ktaA14 LYS 49 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.26 2ktaA14 LYS 49 HG3 -0.04 0.05 -0.18 -0.04 1.46 1.25 2ktaA14 LYS 49 HD2 -0.05 -0.06 -0.07 -0.04 1.69 1.47 2ktaA14 LYS 49 HD3 -0.07 0.03 -0.46 -0.04 1.68 1.15 2ktaA14 LYS 49 HE2 -0.06 -0.06 -0.06 -0.04 2.99 2.76 2ktaA14 LYS 49 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 2ktaA14 LEU 50 H -0.07 0.10 0.10 -0.55 8.37 7.95 2ktaA14 LEU 50 HA -0.11 0.08 0.53 -0.75 4.35 4.09 2ktaA14 LEU 50 HB2 -0.10 0.01 -0.00 -0.04 1.64 1.51 2ktaA14 LEU 50 HB3 -0.12 0.04 -0.12 -0.04 1.64 1.40 2ktaA14 LEU 50 HG -0.10 -0.15 -0.22 -0.04 1.64 1.12 2ktaA14 LEU 50 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 2ktaA14 LEU 50 HD23 -0.17 0.00 0.03 -0.04 0.89 0.71 2ktaA14 PRO 51 HA -0.08 0.14 0.55 -0.51 4.44 4.54 2ktaA14 PRO 51 HB2 -0.11 -0.20 0.01 -0.04 2.28 1.94 2ktaA14 PRO 51 HB3 -0.11 0.14 0.11 -0.04 2.02 2.13 2ktaA14 PRO 51 HG2 -0.18 -0.13 0.10 -0.04 2.03 1.77 2ktaA14 PRO 51 HG3 -0.20 0.09 0.09 -0.04 2.03 1.97 2ktaA14 PRO 51 HD2 -0.15 0.06 0.21 -0.04 3.68 3.76 2ktaA14 PRO 51 HD3 -0.13 0.28 0.24 -0.04 3.65 4.00 2ktaA14 ASN 52 H -0.06 0.22 0.17 -0.55 8.53 8.31 2ktaA14 ASN 52 HA -0.06 0.16 0.39 -0.75 4.76 4.49 2ktaA14 ASN 52 HB2 -0.04 0.10 0.13 -0.04 2.88 3.03 2ktaA14 ASN 52 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.81 2ktaA14 ASN 52 HD21 -0.05 0.04 0.02 -0.04 7.03 7.00 2ktaA14 ASN 52 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.70 2ktaA14 ASP 53 H -0.03 0.11 -0.05 -0.55 8.40 7.87 2ktaA14 ASP 53 HA 0.03 0.11 0.29 -0.75 4.63 4.31 2ktaA14 ASP 53 HB2 -0.05 -0.06 0.08 -0.04 2.71 2.64 2ktaA14 ASP 53 HB3 0.02 0.07 -0.00 -0.04 2.70 2.74 2ktaA14 ARG 54 H -0.08 0.09 -0.25 -0.55 8.46 7.67 2ktaA14 ARG 54 HA 0.07 0.04 0.31 -0.75 4.34 4.01 2ktaA14 ARG 54 HB2 -0.35 -0.03 0.07 -0.04 1.90 1.55 2ktaA14 ARG 54 HB3 -0.11 0.14 0.02 -0.04 1.80 1.80 2ktaA14 ARG 54 HG2 0.18 -0.01 -0.05 -0.04 1.67 1.76 2ktaA14 ARG 54 HG3 -0.84 -0.03 0.00 -0.04 1.67 0.75 2ktaA14 ARG 54 HD2 -0.25 -0.02 -0.04 -0.04 3.22 2.86 2ktaA14 ARG 54 HD3 -0.26 0.02 -0.02 -0.04 3.22 2.92 2ktaA14 ARG 55 H 0.03 0.31 -0.30 -0.55 8.46 7.94 2ktaA14 ARG 55 HA 0.42 0.03 0.39 -0.75 4.34 4.42 2ktaA14 ARG 55 HB2 -0.07 0.10 0.10 -0.04 1.90 1.99 2ktaA14 ARG 55 HB3 -0.01 0.13 0.16 -0.04 1.80 2.03 2ktaA14 ARG 55 HG2 -0.68 -0.02 0.02 -0.04 1.67 0.95 2ktaA14 ARG 55 HG3 -0.40 0.01 -0.03 -0.04 1.67 1.22 2ktaA14 ARG 55 HD2 0.00 0.03 -0.30 -0.04 3.22 2.90 2ktaA14 ARG 55 HD3 -0.05 -0.04 -0.11 -0.04 3.22 2.99 2ktaA14 LEU 56 H 0.12 0.58 -0.12 -0.55 8.37 8.41 2ktaA14 LEU 56 HA 0.22 0.04 0.37 -0.75 4.35 4.23 2ktaA14 LEU 56 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 2ktaA14 LEU 56 HB3 0.11 0.06 0.08 -0.04 1.64 1.85 2ktaA14 LEU 56 HG 0.12 -0.02 -0.06 -0.04 1.64 1.63 2ktaA14 LEU 56 HD13 0.11 -0.00 0.03 -0.04 0.93 1.02 2ktaA14 LEU 56 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2ktaA14 LEU 57 H 0.21 0.54 -0.17 -0.55 8.37 8.40 2ktaA14 LEU 57 HA 0.20 0.03 0.40 -0.75 4.35 4.23 2ktaA14 LEU 57 HB2 0.34 0.12 0.12 -0.04 1.64 2.17 2ktaA14 LEU 57 HB3 0.14 -0.05 0.04 -0.04 1.64 1.72 2ktaA14 LEU 57 HG 0.15 0.43 -0.04 -0.04 1.64 2.14 2ktaA14 LEU 57 HD13 0.22 -0.04 -0.09 -0.04 0.93 0.99 2ktaA14 LEU 57 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 2ktaA14 LEU 58 H 0.38 0.45 -0.33 -0.55 8.37 8.32 2ktaA14 LEU 58 HA 0.28 0.02 0.52 -0.75 4.35 4.42 2ktaA14 LEU 58 HB2 0.43 0.22 0.14 -0.04 1.64 2.40 2ktaA14 LEU 58 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.55 2ktaA14 LEU 58 HG 0.43 0.34 0.09 -0.04 1.64 2.46 2ktaA14 LEU 58 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2ktaA14 LEU 58 HD23 0.44 -0.04 -0.06 -0.04 0.89 1.19 2ktaA14 ASP 59 H 0.38 0.34 -0.13 -0.55 8.40 8.45 2ktaA14 ASP 59 HA 0.22 0.13 0.46 -0.75 4.63 4.67 2ktaA14 ASP 59 HB2 0.26 0.19 0.20 -0.04 2.71 3.32 2ktaA14 ASP 59 HB3 0.21 -0.03 0.02 -0.04 2.70 2.85 2ktaA14 LYS 60 H 0.21 0.32 -0.41 -0.55 8.42 7.98 2ktaA14 LYS 60 HA 0.11 0.06 0.38 -0.75 4.32 4.12 2ktaA14 LYS 60 HB2 0.18 0.11 0.17 -0.04 1.87 2.29 2ktaA14 LYS 60 HB3 0.13 -0.02 -0.02 -0.04 1.79 1.84 2ktaA14 LYS 60 HG2 0.11 -0.06 -0.00 -0.04 1.46 1.47 2ktaA14 LYS 60 HG3 0.09 -0.01 0.03 -0.04 1.46 1.53 2ktaA14 LYS 60 HD2 0.13 -0.05 -0.11 -0.04 1.69 1.62 2ktaA14 LYS 60 HD3 0.14 0.17 -0.06 -0.04 1.68 1.89 2ktaA14 LYS 60 HE2 0.09 -0.03 -0.04 -0.04 2.99 2.97 2ktaA14 LYS 60 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 2ktaA14 ILE 61 H 0.17 0.26 -0.28 -0.55 8.25 7.84 2ktaA14 ILE 61 HA 0.06 0.13 0.64 -0.75 4.18 4.26 2ktaA14 ILE 61 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 2ktaA14 ILE 61 HG12 0.18 0.07 0.24 -0.04 1.49 1.93 2ktaA14 ILE 61 HG13 0.14 0.00 -0.14 -0.04 1.21 1.18 2ktaA14 ILE 61 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2ktaA14 ILE 61 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 2ktaA14 GLY 62 H 0.12 0.19 -0.55 -0.55 8.43 7.64 2ktaA14 GLY 62 HA2 0.06 0.06 0.19 -0.51 4.01 3.81 2ktaA14 GLY 62 HA3 0.05 0.18 0.66 -0.51 4.01 4.38 2ktaA14 PHE 63 H 0.17 0.54 0.07 -0.55 8.34 8.57 2ktaA14 PHE 63 HA -0.10 0.02 0.65 -0.75 4.62 4.43 2ktaA14 PHE 63 HB2 -0.04 -0.04 0.02 -0.04 3.15 3.05 2ktaA14 PHE 63 HB3 -0.21 -0.07 -0.05 -0.04 3.06 2.69 2ktaA14 PHE 63 HD2 -0.77 -0.06 -0.12 -0.04 7.28 6.29 2ktaA14 PHE 63 HE2 -0.61 -0.08 -0.04 -0.04 7.38 6.61 2ktaA14 PHE 63 HZ -0.22 -0.04 -0.02 -0.04 7.32 7.01 2ktaA14 VAL 64 H -0.43 0.19 0.14 -0.55 8.24 7.59 2ktaA14 VAL 64 HA -0.19 0.06 0.50 -0.75 4.13 3.75 2ktaA14 VAL 64 HB -0.13 0.12 0.04 -0.04 2.12 2.10 2ktaA14 VAL 64 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.59 2ktaA14 VAL 64 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.82 2ktaA14 TRP 65 H 0.08 0.07 0.17 -0.55 7.97 7.74 2ktaA14 TRP 65 HA -0.11 0.17 0.79 -0.75 4.62 4.71 2ktaA14 TRP 65 HB2 0.01 -0.02 0.12 -0.04 3.23 3.29 2ktaA14 TRP 65 HB3 0.01 0.04 0.03 -0.04 3.23 3.27 2ktaA14 TRP 65 HD1 0.07 -0.03 0.03 -0.04 7.22 7.26 2ktaA14 TRP 65 HE1 0.17 0.01 -0.01 -0.04 10.20 10.33 2ktaA14 TRP 65 HE3 0.13 0.02 -0.01 -0.04 7.59 7.69 2ktaA14 TRP 65 HZ2 0.17 0.09 0.10 -0.04 7.44 7.77 2ktaA14 TRP 65 HZ3 0.14 -0.03 -0.05 -0.04 7.13 7.15 2ktaA14 TRP 65 HH2 0.04 -0.06 -0.04 -0.04 7.19 7.09 2ktaA14 SER 66 H 0.13 -0.09 0.09 -0.55 8.46 8.04 2ktaA14 SER 66 HA 0.04 0.00 0.29 -0.75 4.49 4.07 2ktaA14 SER 66 HB2 -0.05 -0.03 -0.25 -0.04 3.95 3.58 2ktaA14 SER 66 HB3 -0.02 0.25 0.02 -0.04 3.93 4.14 2ktaA14 LEU 67 H -0.00 0.15 0.18 -0.55 8.37 8.15 2ktaA14 LEU 67 HA -0.02 0.22 0.94 -0.75 4.35 4.73 2ktaA14 LEU 67 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 2ktaA14 LEU 67 HB3 0.04 0.02 0.01 -0.04 1.64 1.66 2ktaA14 LEU 67 HG 0.08 0.09 -0.17 -0.04 1.64 1.60 2ktaA14 LEU 67 HD13 0.05 -0.06 -0.12 -0.04 0.93 0.75 2ktaA14 LEU 67 HD23 0.14 0.01 -0.05 -0.04 0.89 0.94 2ktaA14 GLU 68 H -0.29 0.29 0.18 -0.55 8.60 8.24 2ktaA14 GLU 68 HA -0.17 0.11 0.67 -0.75 4.29 4.15 2ktaA14 GLU 68 HB2 -0.17 0.13 -0.22 -0.04 2.09 1.79 2ktaA14 GLU 68 HB3 -0.25 0.02 -0.06 -0.04 1.99 1.66 2ktaA14 GLU 68 HG2 -0.83 -0.01 0.03 -0.04 2.34 1.49 2ktaA14 GLU 68 HG3 -0.30 0.01 0.10 -0.04 2.34 2.11 2ktaA14 HIS 69 H -0.18 0.19 0.16 -0.55 8.41 8.03 2ktaA14 HIS 69 HA -0.03 0.03 0.31 -0.75 4.63 4.19 2ktaA14 HIS 69 HB2 -0.12 0.21 -0.22 -0.04 3.26 3.09 2ktaA14 HIS 69 HB3 0.01 -0.01 0.20 -0.04 3.20 3.35 2ktaA14 HIS 69 HD2 -0.00 0.00 0.04 -0.04 6.97 6.97 2ktaA14 HIS 69 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2ktaA14 HIS 70 H -0.01 0.03 -0.35 -0.55 8.41 7.54 2ktaA14 HIS 70 HA 0.00 0.25 0.93 -0.75 4.63 5.06 2ktaA14 HIS 70 HB2 0.03 -0.03 -0.12 -0.04 3.26 3.10 2ktaA14 HIS 70 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 2ktaA14 HIS 70 HD2 0.05 0.17 -0.21 -0.04 6.97 6.95 2ktaA14 HIS 70 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2ktaA14 HIS 71 H 0.07 0.18 0.04 -0.55 8.41 8.15 2ktaA14 HIS 71 HA 0.02 0.10 0.46 -0.75 4.63 4.45 2ktaA14 HIS 71 HB2 -0.06 0.16 -0.31 -0.04 3.26 3.02 2ktaA14 HIS 71 HB3 -0.18 -0.13 -0.02 -0.04 3.20 2.82 2ktaA14 HIS 71 HD2 0.01 0.04 0.09 -0.04 6.97 7.07 2ktaA14 HIS 71 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.70 2ktaA14 HIS 72 H -0.05 0.15 0.18 -0.55 8.41 8.14 2ktaA14 HIS 72 HA -0.04 0.08 0.36 -0.75 4.63 4.28 2ktaA14 HIS 72 HB2 -0.09 0.21 0.02 -0.04 3.26 3.37 2ktaA14 HIS 72 HB3 0.05 -0.06 -0.03 -0.04 3.20 3.12 2ktaA14 HIS 72 HD2 0.06 -0.02 -0.10 -0.04 6.97 6.86 2ktaA14 HIS 72 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2ktaA14 HIS 73 H -0.09 0.02 0.16 -0.55 8.41 7.95 2ktaA14 HIS 73 HA 0.02 0.18 0.79 -0.75 4.63 4.86 2ktaA14 HIS 73 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 2ktaA14 HIS 73 HB3 0.07 -0.00 0.09 -0.04 3.20 3.31 2ktaA14 HIS 73 HD2 -0.07 0.26 -0.31 -0.04 6.97 6.81 2ktaA14 HIS 73 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2ktaA14 HIS 74 H 0.26 0.12 0.08 -0.55 8.41 8.31 2ktaA14 HIS 74 HA 0.06 0.23 0.52 -0.75 4.63 4.68 2ktaA14 HIS 74 HB2 0.03 0.05 0.08 -0.04 3.26 3.38 2ktaA14 HIS 74 HB3 0.01 0.02 0.04 -0.04 3.20 3.23 2ktaA14 HIS 74 HD2 0.03 -0.03 0.09 -0.04 6.97 7.02 2ktaA14 HIS 74 HE1 0.00 0.01 0.02 -0.04 7.75 7.74