============================================================================= 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 -8.507 2.585 0.923 -99.200 -91.000 TRP6 9 1.020 -6.407 1.511 1.007 -99.200 -91.000 TYR 13 0.840 -6.744 -1.946 5.213 -99.200 -91.000 PHE 19 1.000 -1.976 -10.835 -3.480 -99.200 -91.000 TYR 23 0.840 3.265 -16.502 -1.278 -99.200 -91.000 PHE 26 1.000 2.347 -5.525 -4.029 -99.200 -91.000 TRP 37 1.040 -3.488 1.139 -4.329 -99.200 -91.000 TRP6 37 1.020 -2.400 1.304 -2.242 -99.200 -91.000 HIS 39 0.900 4.353 -1.259 -11.406 -99.200 -91.000 PHE 63 1.000 4.348 -2.155 0.440 -99.200 -91.000 TRP 65 1.040 6.580 2.098 3.720 -99.200 -91.000 TRP6 65 1.020 5.003 3.079 2.272 -99.200 -91.000 HIS 69 0.900 9.356 1.901 9.788 -99.200 -91.000 HIS 70 0.900 15.700 7.531 11.791 -99.200 -91.000 HIS 71 0.900 7.952 11.071 11.097 -99.200 -91.000 HIS 72 0.900 14.149 14.506 10.285 -99.200 -91.000 HIS 73 0.900 10.279 9.171 18.234 -99.200 -91.000 HIS 74 0.900 17.955 11.801 18.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA13 MET 1 HA 0.00 -0.00 0.17 -0.75 4.52 3.94 2ktaA13 MET 1 HB2 -0.01 -0.13 0.13 -0.04 2.15 2.10 2ktaA13 MET 1 HB3 -0.02 0.04 -0.02 -0.04 2.03 1.99 2ktaA13 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2ktaA13 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 2ktaA13 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2ktaA13 ASN 2 H -0.02 0.14 0.10 -0.55 8.53 8.20 2ktaA13 ASN 2 HA -0.06 0.14 0.62 -0.75 4.76 4.70 2ktaA13 ASN 2 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 2ktaA13 ASN 2 HB3 -0.05 -0.01 0.05 -0.04 2.79 2.74 2ktaA13 ASN 2 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 2ktaA13 ASN 2 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2ktaA13 GLN 3 H -0.01 0.15 -0.06 -0.55 8.47 8.01 2ktaA13 GLN 3 HA -0.01 0.08 0.89 -0.75 4.36 4.57 2ktaA13 GLN 3 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.11 2ktaA13 GLN 3 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2ktaA13 GLN 3 HG2 0.01 0.04 -0.26 -0.04 2.40 2.15 2ktaA13 GLN 3 HG3 0.00 -0.04 -0.05 -0.04 2.39 2.27 2ktaA13 GLN 3 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2ktaA13 GLN 3 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2ktaA13 ASN 4 H 0.01 0.08 0.13 -0.55 8.53 8.21 2ktaA13 ASN 4 HA 0.03 0.28 0.84 -0.75 4.76 5.16 2ktaA13 ASN 4 HB2 0.06 -0.11 0.14 -0.04 2.88 2.93 2ktaA13 ASN 4 HB3 0.06 -0.06 0.02 -0.04 2.79 2.77 2ktaA13 ASN 4 HD21 0.10 -0.12 -0.04 -0.04 7.03 6.94 2ktaA13 ASN 4 HD22 0.07 0.14 -0.09 -0.04 7.74 7.81 2ktaA13 LEU 5 H 0.04 0.08 0.21 -0.55 8.37 8.14 2ktaA13 LEU 5 HA 0.04 0.02 0.35 -0.75 4.35 4.01 2ktaA13 LEU 5 HB2 0.02 0.27 -0.03 -0.04 1.64 1.85 2ktaA13 LEU 5 HB3 0.02 -0.00 0.20 -0.04 1.64 1.82 2ktaA13 LEU 5 HG 0.01 -0.12 -0.26 -0.04 1.64 1.23 2ktaA13 LEU 5 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2ktaA13 LEU 5 HD23 0.01 0.00 0.05 -0.04 0.89 0.92 2ktaA13 GLN 6 H 0.06 -0.05 -0.30 -0.55 8.47 7.65 2ktaA13 GLN 6 HA 0.05 0.28 0.83 -0.75 4.36 4.76 2ktaA13 GLN 6 HB2 0.06 -0.08 -0.04 -0.04 2.15 2.06 2ktaA13 GLN 6 HB3 0.05 -0.02 0.00 -0.04 2.02 2.01 2ktaA13 GLN 6 HG2 0.04 0.23 -0.22 -0.04 2.40 2.41 2ktaA13 GLN 6 HG3 0.04 0.01 -0.05 -0.04 2.39 2.35 2ktaA13 GLN 6 HE21 0.03 0.08 -0.44 -0.04 6.97 6.60 2ktaA13 GLN 6 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2ktaA13 GLY 7 H 0.05 0.25 0.09 -0.55 8.43 8.27 2ktaA13 GLY 7 HA2 0.09 0.07 0.46 -0.51 4.01 4.12 2ktaA13 GLY 7 HA3 0.04 0.11 0.40 -0.51 4.01 4.06 2ktaA13 GLU 8 H 0.12 0.62 -0.26 -0.55 8.60 8.54 2ktaA13 GLU 8 HA 0.04 0.22 0.74 -0.75 4.29 4.53 2ktaA13 GLU 8 HB2 0.08 0.04 -0.05 -0.04 2.09 2.12 2ktaA13 GLU 8 HB3 0.16 0.04 0.05 -0.04 1.99 2.20 2ktaA13 GLU 8 HG2 0.10 0.07 -0.04 -0.04 2.34 2.44 2ktaA13 GLU 8 HG3 0.07 -0.07 -0.13 -0.04 2.34 2.17 2ktaA13 TRP 9 H 0.29 0.21 0.13 -0.55 7.97 8.05 2ktaA13 TRP 9 HA -0.05 0.07 0.30 -0.75 4.62 4.18 2ktaA13 TRP 9 HB2 0.11 0.07 0.13 -0.04 3.23 3.50 2ktaA13 TRP 9 HB3 0.04 0.01 0.13 -0.04 3.23 3.37 2ktaA13 TRP 9 HD1 0.01 0.03 -0.06 -0.04 7.22 7.16 2ktaA13 TRP 9 HE1 -0.09 0.04 -0.06 -0.04 10.20 10.06 2ktaA13 TRP 9 HE3 -0.21 -0.03 0.03 -0.04 7.59 7.33 2ktaA13 TRP 9 HZ2 -0.14 0.04 -0.05 -0.04 7.44 7.25 2ktaA13 TRP 9 HZ3 -0.92 0.05 -0.10 -0.04 7.13 6.12 2ktaA13 TRP 9 HH2 0.12 0.06 -0.02 -0.04 7.19 7.30 2ktaA13 MET 10 H 0.05 0.10 -0.21 -0.55 8.47 7.86 2ktaA13 MET 10 HA -0.37 0.09 0.33 -0.75 4.52 3.82 2ktaA13 MET 10 HB2 -0.04 0.03 -0.03 -0.04 2.15 2.06 2ktaA13 MET 10 HB3 -0.09 0.08 -0.01 -0.04 2.03 1.97 2ktaA13 MET 10 HG2 0.04 -0.11 0.02 -0.04 2.63 2.54 2ktaA13 MET 10 HG3 0.00 0.06 0.00 -0.04 2.56 2.59 2ktaA13 MET 10 HE3 -0.20 -0.00 -0.08 -0.04 2.10 1.78 2ktaA13 LYS 11 H -0.09 0.12 -0.48 -0.55 8.42 7.42 2ktaA13 LYS 11 HA -0.13 0.13 0.63 -0.75 4.32 4.19 2ktaA13 LYS 11 HB2 -0.06 0.03 0.08 -0.04 1.87 1.87 2ktaA13 LYS 11 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 2ktaA13 LYS 11 HG2 -0.11 -0.07 -0.16 -0.04 1.46 1.08 2ktaA13 LYS 11 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 2ktaA13 LYS 11 HD2 -0.09 -0.02 -0.07 -0.04 1.69 1.47 2ktaA13 LYS 11 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.54 2ktaA13 LYS 11 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2ktaA13 LYS 11 HE3 -0.03 0.03 0.08 -0.04 2.99 3.03 2ktaA13 ASN 12 H -0.15 0.73 0.11 -0.55 8.53 8.68 2ktaA13 ASN 12 HA -0.28 -0.02 0.28 -0.75 4.76 3.99 2ktaA13 ASN 12 HB2 -0.11 0.09 -0.01 -0.04 2.88 2.80 2ktaA13 ASN 12 HB3 -0.07 -0.00 0.11 -0.04 2.79 2.78 2ktaA13 ASN 12 HD21 -0.22 -0.00 -0.08 -0.04 7.03 6.69 2ktaA13 ASN 12 HD22 -0.45 0.00 -0.13 -0.04 7.74 7.12 2ktaA13 TYR 13 H -0.69 0.78 -0.10 -0.55 8.29 7.72 2ktaA13 TYR 13 HA -0.71 0.01 0.36 -0.75 4.56 3.47 2ktaA13 TYR 13 HB2 -2.54 -0.03 0.07 -0.04 3.06 0.51 2ktaA13 TYR 13 HB3 -0.96 0.09 0.07 -0.04 2.98 2.15 2ktaA13 TYR 13 HD2 -0.30 -0.00 -0.03 -0.04 7.15 6.78 2ktaA13 TYR 13 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.73 2ktaA13 GLU 14 H -0.34 0.30 -0.26 -0.55 8.60 7.76 2ktaA13 GLU 14 HA -0.46 0.06 0.40 -0.75 4.29 3.52 2ktaA13 GLU 14 HB2 -0.19 0.14 0.20 -0.04 2.09 2.20 2ktaA13 GLU 14 HB3 -0.17 -0.02 0.03 -0.04 1.99 1.79 2ktaA13 GLU 14 HG2 -0.14 0.01 0.08 -0.04 2.34 2.24 2ktaA13 GLU 14 HG3 -0.12 0.01 0.07 -0.04 2.34 2.26 2ktaA13 GLU 15 H -0.25 0.60 -0.16 -0.55 8.60 8.23 2ktaA13 GLU 15 HA -0.06 0.07 0.42 -0.75 4.29 3.96 2ktaA13 GLU 15 HB2 -0.17 0.15 0.02 -0.04 2.09 2.05 2ktaA13 GLU 15 HB3 -0.25 -0.02 0.00 -0.04 1.99 1.68 2ktaA13 GLU 15 HG2 -0.11 -0.04 -0.01 -0.04 2.34 2.13 2ktaA13 GLU 15 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2ktaA13 LEU 16 H -0.29 0.66 -0.11 -0.55 8.37 8.08 2ktaA13 LEU 16 HA -0.15 0.02 0.49 -0.75 4.35 3.95 2ktaA13 LEU 16 HB2 -0.37 0.09 0.10 -0.04 1.64 1.42 2ktaA13 LEU 16 HB3 -0.22 0.08 0.04 -0.04 1.64 1.50 2ktaA13 LEU 16 HG -0.13 -0.05 0.01 -0.04 1.64 1.43 2ktaA13 LEU 16 HD13 -0.19 -0.00 -0.06 -0.04 0.93 0.64 2ktaA13 LEU 16 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.86 2ktaA13 LYS 17 H -0.29 0.55 -0.12 -0.55 8.42 8.00 2ktaA13 LYS 17 HA -0.14 0.03 0.44 -0.75 4.32 3.90 2ktaA13 LYS 17 HB2 -0.62 0.08 0.14 -0.04 1.87 1.44 2ktaA13 LYS 17 HB3 -0.34 0.14 0.20 -0.04 1.79 1.74 2ktaA13 LYS 17 HG2 -0.17 0.02 -0.18 -0.04 1.46 1.08 2ktaA13 LYS 17 HG3 -0.20 -0.00 0.05 -0.04 1.46 1.26 2ktaA13 LYS 17 HD2 -0.53 -0.04 -0.03 -0.04 1.69 1.05 2ktaA13 LYS 17 HD3 -0.31 -0.01 -0.00 -0.04 1.68 1.31 2ktaA13 LYS 17 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.81 2ktaA13 LYS 17 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.85 2ktaA13 SER 18 H -0.09 0.40 -0.37 -0.55 8.46 7.85 2ktaA13 SER 18 HA -0.08 0.09 0.48 -0.75 4.49 4.23 2ktaA13 SER 18 HB2 0.02 0.08 0.11 -0.04 3.95 4.11 2ktaA13 SER 18 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 2ktaA13 PHE 19 H 0.18 0.25 -0.35 -0.55 8.34 7.86 2ktaA13 PHE 19 HA -0.04 0.06 0.48 -0.75 4.62 4.37 2ktaA13 PHE 19 HB2 -0.08 0.06 0.25 -0.04 3.15 3.34 2ktaA13 PHE 19 HB3 0.07 -0.04 -0.10 -0.04 3.06 2.95 2ktaA13 PHE 19 HD2 -0.03 0.17 -0.03 -0.04 7.28 7.35 2ktaA13 PHE 19 HE2 -0.04 -0.06 -0.06 -0.04 7.38 7.17 2ktaA13 PHE 19 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.16 2ktaA13 VAL 20 H 0.16 0.88 0.03 -0.55 8.24 8.76 2ktaA13 VAL 20 HA 0.19 -0.23 0.42 -0.75 4.13 3.76 2ktaA13 VAL 20 HB 0.20 -0.04 0.03 -0.04 2.12 2.27 2ktaA13 VAL 20 HG13 0.04 0.05 -0.03 -0.04 0.97 0.98 2ktaA13 VAL 20 HG23 0.13 -0.02 -0.25 -0.04 0.95 0.77 2ktaA13 ARG 21 H -0.00 0.32 -0.37 -0.55 8.46 7.85 2ktaA13 ARG 21 HA -0.02 0.13 0.55 -0.75 4.34 4.24 2ktaA13 ARG 21 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.88 2ktaA13 ARG 21 HB3 -0.04 0.08 0.14 -0.04 1.80 1.94 2ktaA13 ARG 21 HG2 -0.08 0.03 0.14 -0.04 1.67 1.73 2ktaA13 ARG 21 HG3 -0.10 0.01 -0.29 -0.04 1.67 1.24 2ktaA13 ARG 21 HD2 -0.07 -0.04 -0.00 -0.04 3.22 3.07 2ktaA13 ARG 21 HD3 -0.08 0.00 -0.03 -0.04 3.22 3.08 2ktaA13 LYS 22 H -0.09 0.10 -0.70 -0.55 8.42 7.18 2ktaA13 LYS 22 HA -0.29 0.06 0.51 -0.75 4.32 3.85 2ktaA13 LYS 22 HB2 -0.34 0.21 0.21 -0.04 1.87 1.91 2ktaA13 LYS 22 HB3 -0.34 0.05 0.29 -0.04 1.79 1.75 2ktaA13 LYS 22 HG2 -0.64 -0.09 0.02 -0.04 1.46 0.70 2ktaA13 LYS 22 HG3 -1.71 0.00 -0.16 -0.04 1.46 -0.45 2ktaA13 LYS 22 HD2 -0.52 0.05 0.07 -0.04 1.69 1.25 2ktaA13 LYS 22 HD3 -0.36 -0.00 0.03 -0.04 1.68 1.31 2ktaA13 LYS 22 HE2 -0.33 -0.05 -0.01 -0.04 2.99 2.57 2ktaA13 LYS 22 HE3 -0.74 -0.01 -0.03 -0.04 2.99 2.17 2ktaA13 TYR 23 H -0.04 0.39 0.09 -0.55 8.29 8.18 2ktaA13 TYR 23 HA -0.02 0.19 0.86 -0.75 4.56 4.84 2ktaA13 TYR 23 HB2 0.02 0.04 0.06 -0.04 3.06 3.14 2ktaA13 TYR 23 HB3 0.00 -0.01 0.18 -0.04 2.98 3.11 2ktaA13 TYR 23 HD2 -0.05 0.02 0.01 -0.04 7.15 7.09 2ktaA13 TYR 23 HE2 -0.08 -0.03 -0.02 -0.04 6.85 6.68 2ktaA13 ARG 24 H 0.04 0.11 -0.31 -0.55 8.46 7.74 2ktaA13 ARG 24 HA 0.04 0.31 0.51 -0.75 4.34 4.44 2ktaA13 ARG 24 HB2 0.03 0.17 0.22 -0.04 1.90 2.28 2ktaA13 ARG 24 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.84 2ktaA13 ARG 24 HG2 0.02 -0.01 -0.24 -0.04 1.67 1.40 2ktaA13 ARG 24 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.53 2ktaA13 ARG 24 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 2ktaA13 ARG 24 HD3 0.00 0.23 0.11 -0.04 3.22 3.52 2ktaA13 ARG 25 H 0.12 0.06 0.16 -0.55 8.46 8.25 2ktaA13 ARG 25 HA 0.20 -0.07 0.29 -0.75 4.34 4.00 2ktaA13 ARG 25 HB2 -0.19 -0.05 -0.14 -0.04 1.90 1.48 2ktaA13 ARG 25 HB3 -0.12 0.26 0.19 -0.04 1.80 2.10 2ktaA13 ARG 25 HG2 -0.39 -0.10 0.08 -0.04 1.67 1.21 2ktaA13 ARG 25 HG3 -0.73 0.03 0.04 -0.04 1.67 0.97 2ktaA13 ARG 25 HD2 -0.21 0.06 -0.18 -0.04 3.22 2.85 2ktaA13 ARG 25 HD3 -0.39 -0.10 -0.29 -0.04 3.22 2.39 2ktaA13 PHE 26 H -0.28 0.12 -0.01 -0.55 8.34 7.62 2ktaA13 PHE 26 HA 0.15 0.22 0.98 -0.75 4.62 5.22 2ktaA13 PHE 26 HB2 0.14 0.35 0.07 -0.04 3.15 3.67 2ktaA13 PHE 26 HB3 0.29 -0.05 -0.11 -0.04 3.06 3.15 2ktaA13 PHE 26 HD2 0.11 0.07 -0.02 -0.04 7.28 7.39 2ktaA13 PHE 26 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2ktaA13 PHE 26 HZ 0.08 -0.00 -0.04 -0.04 7.32 7.32 2ktaA13 PRO 27 HA -0.02 0.14 0.60 -0.51 4.44 4.65 2ktaA13 PRO 27 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 2ktaA13 PRO 27 HB3 -0.05 0.03 0.03 -0.04 2.02 2.00 2ktaA13 PRO 27 HG2 0.00 -0.02 -0.04 -0.04 2.03 1.94 2ktaA13 PRO 27 HG3 -0.00 0.17 0.00 -0.04 2.03 2.16 2ktaA13 PRO 27 HD2 0.10 -0.07 0.17 -0.04 3.68 3.84 2ktaA13 PRO 27 HD3 0.07 0.46 -0.45 -0.04 3.65 3.70 2ktaA13 LYS 28 H 0.12 -0.04 -0.16 -0.55 8.42 7.79 2ktaA13 LYS 28 HA 0.05 0.21 0.77 -0.75 4.32 4.60 2ktaA13 LYS 28 HB2 -0.00 0.07 -0.15 -0.04 1.87 1.75 2ktaA13 LYS 28 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 2ktaA13 LYS 28 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 2ktaA13 LYS 28 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2ktaA13 LYS 28 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.51 2ktaA13 LYS 28 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2ktaA13 LYS 28 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2ktaA13 LYS 28 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2ktaA13 SER 29 H 0.15 0.04 0.09 -0.55 8.46 8.19 2ktaA13 SER 29 HA 0.13 0.05 0.59 -0.75 4.49 4.51 2ktaA13 SER 29 HB2 0.43 0.03 0.03 -0.04 3.95 4.39 2ktaA13 SER 29 HB3 0.40 -0.05 0.04 -0.04 3.93 4.28 2ktaA13 THR 30 H 0.09 -0.01 0.20 -0.55 8.28 8.01 2ktaA13 THR 30 HA 0.04 0.34 0.89 -0.75 4.39 4.91 2ktaA13 THR 30 HB 0.04 -0.08 0.03 -0.04 4.32 4.27 2ktaA13 THR 30 HG23 0.11 0.10 -0.19 -0.04 1.22 1.19 2ktaA13 GLU 31 H 0.01 0.10 0.16 -0.55 8.60 8.33 2ktaA13 GLU 31 HA -0.03 0.13 0.33 -0.75 4.29 3.96 2ktaA13 GLU 31 HB2 -0.52 0.06 -0.24 -0.04 2.09 1.35 2ktaA13 GLU 31 HB3 -0.46 0.04 0.02 -0.04 1.99 1.54 2ktaA13 GLU 31 HG2 -0.10 0.06 0.13 -0.04 2.34 2.40 2ktaA13 GLU 31 HG3 -0.53 0.09 0.00 -0.04 2.34 1.87 2ktaA13 GLY 32 H -0.03 0.00 -0.94 -0.55 8.43 6.91 2ktaA13 GLY 32 HA2 0.02 0.08 0.31 -0.51 4.01 3.90 2ktaA13 GLY 32 HA3 -0.01 0.19 0.67 -0.51 4.01 4.35 2ktaA13 ASN 33 H -0.07 0.54 -0.13 -0.55 8.53 8.33 2ktaA13 ASN 33 HA 0.03 0.12 0.39 -0.75 4.76 4.55 2ktaA13 ASN 33 HB2 -0.09 0.02 0.12 -0.04 2.88 2.89 2ktaA13 ASN 33 HB3 -0.01 -0.00 -0.01 -0.04 2.79 2.72 2ktaA13 ASN 33 HD21 -0.04 -0.00 0.04 -0.04 7.03 6.98 2ktaA13 ASN 33 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2ktaA13 LEU 34 H -0.23 0.15 -0.09 -0.55 8.37 7.65 2ktaA13 LEU 34 HA -0.14 0.03 0.38 -0.75 4.35 3.88 2ktaA13 LEU 34 HB2 -0.71 0.17 -0.00 -0.04 1.64 1.06 2ktaA13 LEU 34 HB3 -1.04 0.04 -0.06 -0.04 1.64 0.54 2ktaA13 LEU 34 HG -0.50 -0.06 -0.00 -0.04 1.64 1.03 2ktaA13 LEU 34 HD13 -1.16 0.01 -0.16 -0.04 0.93 -0.42 2ktaA13 LEU 34 HD23 -0.45 0.00 -0.03 -0.04 0.89 0.37 2ktaA13 GLY 35 H -0.15 0.38 -0.28 -0.55 8.43 7.83 2ktaA13 GLY 35 HA2 0.10 0.11 0.44 -0.51 4.01 4.14 2ktaA13 GLY 35 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 2ktaA13 GLY 36 H 0.08 0.37 -0.29 -0.55 8.43 8.05 2ktaA13 GLY 36 HA2 0.24 0.05 0.48 -0.51 4.01 4.26 2ktaA13 GLY 36 HA3 0.14 0.08 0.31 -0.51 4.01 4.03 2ktaA13 TRP 37 H 0.26 0.65 -0.07 -0.55 7.97 8.27 2ktaA13 TRP 37 HA 0.03 0.01 0.41 -0.75 4.62 4.31 2ktaA13 TRP 37 HB2 -0.01 0.07 0.11 -0.04 3.23 3.36 2ktaA13 TRP 37 HB3 0.01 0.10 0.10 -0.04 3.23 3.39 2ktaA13 TRP 37 HD1 0.05 0.01 -0.02 -0.04 7.22 7.22 2ktaA13 TRP 37 HE1 0.02 -0.06 -0.01 -0.04 10.20 10.11 2ktaA13 TRP 37 HE3 -0.01 0.08 -0.20 -0.04 7.59 7.42 2ktaA13 TRP 37 HZ2 -0.71 -0.04 -0.02 -0.04 7.44 6.63 2ktaA13 TRP 37 HZ3 -0.14 0.03 -0.10 -0.04 7.13 6.89 2ktaA13 TRP 37 HH2 -0.06 -0.03 -0.05 -0.04 7.19 7.01 2ktaA13 CYS 38 H 0.33 0.71 -0.16 -0.55 8.50 8.83 2ktaA13 CYS 38 HA 0.16 -0.01 0.39 -0.75 4.58 4.36 2ktaA13 CYS 38 HB2 0.62 -0.01 0.08 -0.04 2.97 3.62 2ktaA13 CYS 38 HB3 0.19 0.13 0.17 -0.04 2.97 3.42 2ktaA13 HIS 39 H 0.06 0.63 -0.08 -0.55 8.41 8.48 2ktaA13 HIS 39 HA 0.07 0.01 0.24 -0.75 4.63 4.20 2ktaA13 HIS 39 HB2 0.07 0.04 0.22 -0.04 3.26 3.55 2ktaA13 HIS 39 HB3 0.04 -0.04 -0.02 -0.04 3.20 3.15 2ktaA13 HIS 39 HD2 0.06 -0.01 0.01 -0.04 6.97 6.98 2ktaA13 HIS 39 HE1 0.07 -0.06 -0.05 -0.04 7.75 7.67 2ktaA13 THR 40 H 0.08 0.57 -0.21 -0.55 8.28 8.17 2ktaA13 THR 40 HA 0.01 0.05 0.49 -0.75 4.39 4.19 2ktaA13 THR 40 HB -0.13 0.07 0.11 -0.04 4.32 4.33 2ktaA13 THR 40 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.97 2ktaA13 GLN 41 H -0.13 0.50 -0.11 -0.55 8.47 8.18 2ktaA13 GLN 41 HA -0.13 -0.01 0.44 -0.75 4.36 3.90 2ktaA13 GLN 41 HB2 -0.47 0.28 0.16 -0.04 2.15 2.09 2ktaA13 GLN 41 HB3 -0.26 -0.09 0.08 -0.04 2.02 1.71 2ktaA13 GLN 41 HG2 -0.36 -0.06 0.02 -0.04 2.40 1.95 2ktaA13 GLN 41 HG3 -0.44 -0.00 -0.04 -0.04 2.39 1.87 2ktaA13 GLN 41 HE21 -1.18 0.20 0.13 -0.04 6.97 6.07 2ktaA13 GLN 41 HE22 -3.46 -0.13 0.02 -0.04 7.69 4.09 2ktaA13 ARG 42 H 0.04 0.76 -0.15 -0.55 8.46 8.57 2ktaA13 ARG 42 HA 0.19 0.04 0.58 -0.75 4.34 4.40 2ktaA13 ARG 42 HB2 0.13 -0.01 0.10 -0.04 1.90 2.07 2ktaA13 ARG 42 HB3 0.13 -0.02 0.04 -0.04 1.80 1.91 2ktaA13 ARG 42 HG2 0.14 -0.10 -0.15 -0.04 1.67 1.51 2ktaA13 ARG 42 HG3 0.11 0.20 0.01 -0.04 1.67 1.95 2ktaA13 ARG 42 HD2 0.09 -0.03 -0.57 -0.04 3.22 2.66 2ktaA13 ARG 42 HD3 0.11 -0.05 -0.08 -0.04 3.22 3.15 2ktaA13 LYS 43 H 0.03 0.22 -0.60 -0.55 8.42 7.52 2ktaA13 LYS 43 HA 0.04 0.18 0.84 -0.75 4.32 4.62 2ktaA13 LYS 43 HB2 0.03 0.08 0.09 -0.04 1.87 2.02 2ktaA13 LYS 43 HB3 0.00 0.18 0.19 -0.04 1.79 2.12 2ktaA13 LYS 43 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 2ktaA13 LYS 43 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2ktaA13 LYS 43 HD2 -0.01 0.02 -0.19 -0.04 1.69 1.47 2ktaA13 LYS 43 HD3 -0.00 -0.07 -0.20 -0.04 1.68 1.36 2ktaA13 LYS 43 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2ktaA13 LYS 43 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2ktaA13 MET 44 H -0.01 0.24 0.03 -0.55 8.47 8.19 2ktaA13 MET 44 HA -0.02 0.07 0.25 -0.75 4.52 4.06 2ktaA13 MET 44 HB2 -0.05 0.08 -0.00 -0.04 2.15 2.13 2ktaA13 MET 44 HB3 -0.05 -0.10 -0.14 -0.04 2.03 1.69 2ktaA13 MET 44 HG2 -0.06 0.19 0.15 -0.04 2.63 2.86 2ktaA13 MET 44 HG3 -0.10 0.01 -0.06 -0.04 2.56 2.37 2ktaA13 MET 44 HE3 -0.04 0.06 0.01 -0.04 2.10 2.08 2ktaA13 ARG 45 H 0.06 0.45 -0.34 -0.55 8.46 8.08 2ktaA13 ARG 45 HA -0.05 -0.03 0.34 -0.75 4.34 3.85 2ktaA13 ARG 45 HB2 0.05 -0.01 -0.03 -0.04 1.90 1.87 2ktaA13 ARG 45 HB3 0.38 0.09 0.09 -0.04 1.80 2.32 2ktaA13 ARG 45 HG2 0.16 -0.03 -0.24 -0.04 1.67 1.51 2ktaA13 ARG 45 HG3 0.09 -0.13 -0.06 -0.04 1.67 1.53 2ktaA13 ARG 45 HD2 0.30 -0.05 -0.06 -0.04 3.22 3.36 2ktaA13 ARG 45 HD3 0.44 -0.04 0.04 -0.04 3.22 3.62 2ktaA13 LYS 46 H 0.03 0.27 -0.31 -0.55 8.42 7.85 2ktaA13 LYS 46 HA -0.02 0.10 0.46 -0.75 4.32 4.10 2ktaA13 LYS 46 HB2 0.04 0.03 0.05 -0.04 1.87 1.95 2ktaA13 LYS 46 HB3 0.02 0.07 0.11 -0.04 1.79 1.94 2ktaA13 LYS 46 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2ktaA13 LYS 46 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 2ktaA13 LYS 46 HD2 0.01 0.00 -0.08 -0.04 1.69 1.57 2ktaA13 LYS 46 HD3 -0.00 0.05 -0.62 -0.04 1.68 1.07 2ktaA13 LYS 46 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2ktaA13 LYS 46 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2ktaA13 GLN 47 H -0.00 0.34 -0.03 -0.55 8.47 8.23 2ktaA13 GLN 47 HA -0.02 0.05 0.35 -0.75 4.36 3.99 2ktaA13 GLN 47 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.01 2ktaA13 GLN 47 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2ktaA13 GLN 47 HG2 0.00 0.30 0.12 -0.04 2.40 2.77 2ktaA13 GLN 47 HG3 -0.01 -0.07 -0.06 -0.04 2.39 2.21 2ktaA13 GLN 47 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2ktaA13 GLN 47 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 2ktaA13 GLY 48 H -0.04 0.21 -0.76 -0.55 8.43 7.29 2ktaA13 GLY 48 HA2 -0.05 0.04 0.26 -0.51 4.01 3.74 2ktaA13 GLY 48 HA3 -0.04 0.09 0.56 -0.51 4.01 4.12 2ktaA13 LYS 49 H -0.04 0.59 0.11 -0.55 8.42 8.53 2ktaA13 LYS 49 HA -0.04 0.22 0.76 -0.75 4.32 4.50 2ktaA13 LYS 49 HB2 -0.04 -0.11 0.02 -0.04 1.87 1.69 2ktaA13 LYS 49 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.74 2ktaA13 LYS 49 HG2 -0.03 0.02 -0.43 -0.04 1.46 0.98 2ktaA13 LYS 49 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 2ktaA13 LYS 49 HD2 -0.03 0.00 -0.09 -0.04 1.69 1.54 2ktaA13 LYS 49 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 2ktaA13 LYS 49 HE2 -0.03 0.02 0.00 -0.04 2.99 2.93 2ktaA13 LYS 49 HE3 -0.03 0.17 -0.34 -0.04 2.99 2.75 2ktaA13 LEU 50 H -0.05 0.13 -0.10 -0.55 8.37 7.81 2ktaA13 LEU 50 HA -0.08 0.10 0.50 -0.75 4.35 4.11 2ktaA13 LEU 50 HB2 -0.06 0.05 -0.05 -0.04 1.64 1.54 2ktaA13 LEU 50 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.49 2ktaA13 LEU 50 HG -0.02 -0.15 -0.24 -0.04 1.64 1.19 2ktaA13 LEU 50 HD13 0.23 0.02 -0.03 -0.04 0.93 1.11 2ktaA13 LEU 50 HD23 -0.15 -0.00 0.03 -0.04 0.89 0.73 2ktaA13 PRO 51 HA -0.04 0.16 0.59 -0.51 4.44 4.64 2ktaA13 PRO 51 HB2 -0.06 -0.25 0.08 -0.04 2.28 2.01 2ktaA13 PRO 51 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 2ktaA13 PRO 51 HG2 -0.15 -0.00 0.13 -0.04 2.03 1.96 2ktaA13 PRO 51 HG3 -0.09 0.16 0.11 -0.04 2.03 2.17 2ktaA13 PRO 51 HD2 -0.11 0.01 0.23 -0.04 3.68 3.77 2ktaA13 PRO 51 HD3 -0.11 0.28 0.28 -0.04 3.65 4.06 2ktaA13 ASN 52 H -0.01 0.25 0.16 -0.55 8.53 8.38 2ktaA13 ASN 52 HA 0.00 0.13 0.27 -0.75 4.76 4.41 2ktaA13 ASN 52 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 2ktaA13 ASN 52 HB3 0.01 0.04 0.01 -0.04 2.79 2.80 2ktaA13 ASN 52 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2ktaA13 ASN 52 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2ktaA13 ASP 53 H 0.01 0.04 -0.36 -0.55 8.40 7.55 2ktaA13 ASP 53 HA 0.07 0.15 0.40 -0.75 4.63 4.50 2ktaA13 ASP 53 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 2ktaA13 ASP 53 HB3 0.07 0.06 0.01 -0.04 2.70 2.80 2ktaA13 ARG 54 H 0.03 0.14 -0.15 -0.55 8.46 7.93 2ktaA13 ARG 54 HA 0.25 0.05 0.35 -0.75 4.34 4.25 2ktaA13 ARG 54 HB2 0.06 0.14 0.12 -0.04 1.90 2.18 2ktaA13 ARG 54 HB3 0.24 0.02 0.00 -0.04 1.80 2.02 2ktaA13 ARG 54 HG2 -0.52 -0.01 0.02 -0.04 1.67 1.13 2ktaA13 ARG 54 HG3 -0.19 -0.07 0.08 -0.04 1.67 1.45 2ktaA13 ARG 54 HD2 -0.23 0.06 0.07 -0.04 3.22 3.07 2ktaA13 ARG 54 HD3 -0.17 0.01 0.02 -0.04 3.22 3.03 2ktaA13 ARG 55 H 0.17 0.47 -0.18 -0.55 8.46 8.37 2ktaA13 ARG 55 HA 0.90 0.04 0.27 -0.75 4.34 4.80 2ktaA13 ARG 55 HB2 -0.16 0.02 0.01 -0.04 1.90 1.74 2ktaA13 ARG 55 HB3 0.05 0.00 -0.02 -0.04 1.80 1.79 2ktaA13 ARG 55 HG2 -0.05 0.03 -0.19 -0.04 1.67 1.41 2ktaA13 ARG 55 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 2ktaA13 ARG 55 HD2 0.07 0.05 -0.47 -0.04 3.22 2.83 2ktaA13 ARG 55 HD3 -0.11 -0.01 -0.13 -0.04 3.22 2.93 2ktaA13 LEU 56 H 0.19 0.28 -0.61 -0.55 8.37 7.69 2ktaA13 LEU 56 HA 0.21 0.11 0.63 -0.75 4.35 4.54 2ktaA13 LEU 56 HB2 0.09 0.03 0.09 -0.04 1.64 1.81 2ktaA13 LEU 56 HB3 0.12 0.11 0.17 -0.04 1.64 2.00 2ktaA13 LEU 56 HG 0.12 -0.02 -0.18 -0.04 1.64 1.52 2ktaA13 LEU 56 HD13 0.10 -0.01 0.02 -0.04 0.93 0.99 2ktaA13 LEU 56 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2ktaA13 LEU 57 H 0.24 0.43 -0.04 -0.55 8.37 8.45 2ktaA13 LEU 57 HA 0.23 0.07 0.45 -0.75 4.35 4.34 2ktaA13 LEU 57 HB2 0.40 0.04 0.17 -0.04 1.64 2.20 2ktaA13 LEU 57 HB3 0.45 -0.04 0.04 -0.04 1.64 2.05 2ktaA13 LEU 57 HG 0.20 0.52 0.07 -0.04 1.64 2.39 2ktaA13 LEU 57 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2ktaA13 LEU 57 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 2ktaA13 LEU 58 H 0.33 0.71 -0.04 -0.55 8.37 8.82 2ktaA13 LEU 58 HA 0.13 0.03 0.40 -0.75 4.35 4.15 2ktaA13 LEU 58 HB2 0.25 0.08 0.05 -0.04 1.64 1.98 2ktaA13 LEU 58 HB3 -0.27 -0.01 -0.04 -0.04 1.64 1.29 2ktaA13 LEU 58 HG 0.30 0.18 0.02 -0.04 1.64 2.10 2ktaA13 LEU 58 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.61 2ktaA13 LEU 58 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2ktaA13 ASP 59 H 0.42 0.33 -0.35 -0.55 8.40 8.26 2ktaA13 ASP 59 HA 0.25 0.10 0.42 -0.75 4.63 4.65 2ktaA13 ASP 59 HB2 0.72 0.06 0.15 -0.04 2.71 3.61 2ktaA13 ASP 59 HB3 0.34 0.07 0.11 -0.04 2.70 3.17 2ktaA13 LYS 60 H 0.21 0.17 -0.70 -0.55 8.42 7.54 2ktaA13 LYS 60 HA 0.11 0.08 0.59 -0.75 4.32 4.35 2ktaA13 LYS 60 HB2 0.14 0.02 0.10 -0.04 1.87 2.09 2ktaA13 LYS 60 HB3 0.17 0.10 0.25 -0.04 1.79 2.27 2ktaA13 LYS 60 HG2 0.09 -0.01 0.02 -0.04 1.46 1.52 2ktaA13 LYS 60 HG3 0.11 -0.07 -0.01 -0.04 1.46 1.45 2ktaA13 LYS 60 HD2 0.09 0.10 -0.56 -0.04 1.69 1.28 2ktaA13 LYS 60 HD3 0.09 -0.06 -0.10 -0.04 1.68 1.57 2ktaA13 LYS 60 HE2 0.23 0.09 0.11 -0.04 2.99 3.38 2ktaA13 LYS 60 HE3 0.22 -0.05 -0.03 -0.04 2.99 3.09 2ktaA13 ILE 61 H 0.13 0.41 -0.04 -0.55 8.25 8.20 2ktaA13 ILE 61 HA 0.04 0.10 0.53 -0.75 4.18 4.10 2ktaA13 ILE 61 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 2ktaA13 ILE 61 HG12 0.12 0.16 0.26 -0.04 1.49 2.00 2ktaA13 ILE 61 HG13 0.11 -0.00 -0.12 -0.04 1.21 1.15 2ktaA13 ILE 61 HG23 -0.01 0.01 0.03 -0.04 0.93 0.91 2ktaA13 ILE 61 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 2ktaA13 GLY 62 H 0.09 0.15 -0.53 -0.55 8.43 7.59 2ktaA13 GLY 62 HA2 0.02 0.07 0.13 -0.51 4.01 3.72 2ktaA13 GLY 62 HA3 0.02 0.16 0.63 -0.51 4.01 4.31 2ktaA13 PHE 63 H 0.12 0.60 0.10 -0.55 8.34 8.61 2ktaA13 PHE 63 HA -0.14 0.04 0.63 -0.75 4.62 4.40 2ktaA13 PHE 63 HB2 -0.11 -0.03 0.00 -0.04 3.15 2.97 2ktaA13 PHE 63 HB3 -0.33 -0.08 -0.09 -0.04 3.06 2.52 2ktaA13 PHE 63 HD2 -0.80 -0.07 -0.18 -0.04 7.28 6.19 2ktaA13 PHE 63 HE2 -0.68 -0.06 -0.08 -0.04 7.38 6.53 2ktaA13 PHE 63 HZ -0.30 -0.01 -0.05 -0.04 7.32 6.92 2ktaA13 VAL 64 H -0.56 0.17 0.12 -0.55 8.24 7.43 2ktaA13 VAL 64 HA -0.21 0.08 0.59 -0.75 4.13 3.84 2ktaA13 VAL 64 HB -0.20 0.12 0.06 -0.04 2.12 2.06 2ktaA13 VAL 64 HG13 -0.37 0.01 0.01 -0.04 0.97 0.58 2ktaA13 VAL 64 HG23 -0.09 -0.06 -0.01 -0.04 0.95 0.75 2ktaA13 TRP 65 H 0.13 0.15 0.18 -0.55 7.97 7.89 2ktaA13 TRP 65 HA -0.01 0.17 0.44 -0.75 4.62 4.47 2ktaA13 TRP 65 HB2 0.06 0.00 0.07 -0.04 3.23 3.33 2ktaA13 TRP 65 HB3 0.08 0.01 -0.03 -0.04 3.23 3.25 2ktaA13 TRP 65 HD1 0.09 0.01 0.03 -0.04 7.22 7.32 2ktaA13 TRP 65 HE1 0.20 0.04 0.01 -0.04 10.20 10.41 2ktaA13 TRP 65 HE3 0.18 0.02 -0.02 -0.04 7.59 7.72 2ktaA13 TRP 65 HZ2 0.17 0.01 0.12 -0.04 7.44 7.70 2ktaA13 TRP 65 HZ3 0.09 0.00 -0.06 -0.04 7.13 7.13 2ktaA13 TRP 65 HH2 0.08 -0.08 -0.10 -0.04 7.19 7.05 2ktaA13 SER 66 H 0.05 0.03 -0.08 -0.55 8.46 7.91 2ktaA13 SER 66 HA 0.03 0.01 0.25 -0.75 4.49 4.03 2ktaA13 SER 66 HB2 0.05 0.28 0.16 -0.04 3.95 4.40 2ktaA13 SER 66 HB3 0.03 -0.03 0.20 -0.04 3.93 4.08 2ktaA13 LEU 67 H 0.20 0.03 -0.22 -0.55 8.37 7.83 2ktaA13 LEU 67 HA 0.08 0.19 0.69 -0.75 4.35 4.55 2ktaA13 LEU 67 HB2 0.14 0.16 -0.29 -0.04 1.64 1.61 2ktaA13 LEU 67 HB3 0.14 -0.05 -0.20 -0.04 1.64 1.49 2ktaA13 LEU 67 HG 0.03 -0.00 -0.06 -0.04 1.64 1.56 2ktaA13 LEU 67 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 2ktaA13 LEU 67 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 2ktaA13 GLU 68 H 0.06 0.18 0.06 -0.55 8.60 8.35 2ktaA13 GLU 68 HA 0.10 0.06 0.33 -0.75 4.29 4.02 2ktaA13 GLU 68 HB2 0.05 -0.01 0.19 -0.04 2.09 2.29 2ktaA13 GLU 68 HB3 0.10 0.01 -0.00 -0.04 1.99 2.06 2ktaA13 GLU 68 HG2 0.06 0.04 -0.00 -0.04 2.34 2.40 2ktaA13 GLU 68 HG3 0.05 -0.00 0.07 -0.04 2.34 2.41 2ktaA13 HIS 69 H 0.19 0.22 0.26 -0.55 8.41 8.54 2ktaA13 HIS 69 HA 0.05 0.07 0.64 -0.75 4.63 4.64 2ktaA13 HIS 69 HB2 0.16 -0.01 0.16 -0.04 3.26 3.53 2ktaA13 HIS 69 HB3 0.08 -0.01 0.25 -0.04 3.20 3.48 2ktaA13 HIS 69 HD2 0.14 -0.02 -0.00 -0.04 6.97 7.04 2ktaA13 HIS 69 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 2ktaA13 HIS 70 H 0.05 0.30 0.03 -0.55 8.41 8.26 2ktaA13 HIS 70 HA -0.08 0.22 0.92 -0.75 4.63 4.93 2ktaA13 HIS 70 HB2 -0.01 -0.05 -0.26 -0.04 3.26 2.90 2ktaA13 HIS 70 HB3 -0.03 -0.10 0.05 -0.04 3.20 3.07 2ktaA13 HIS 70 HD2 0.00 0.07 -0.03 -0.04 6.97 6.96 2ktaA13 HIS 70 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2ktaA13 HIS 71 H 0.08 0.07 0.11 -0.55 8.41 8.13 2ktaA13 HIS 71 HA 0.00 0.02 0.37 -0.75 4.63 4.27 2ktaA13 HIS 71 HB2 -0.05 -0.02 -0.15 -0.04 3.26 3.00 2ktaA13 HIS 71 HB3 0.02 0.20 0.20 -0.04 3.20 3.58 2ktaA13 HIS 71 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 2ktaA13 HIS 71 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2ktaA13 HIS 72 H -0.48 0.16 0.07 -0.55 8.41 7.61 2ktaA13 HIS 72 HA -0.22 0.02 0.57 -0.75 4.63 4.25 2ktaA13 HIS 72 HB2 -0.32 0.01 0.20 -0.04 3.26 3.11 2ktaA13 HIS 72 HB3 -0.16 0.07 0.11 -0.04 3.20 3.17 2ktaA13 HIS 72 HD2 -0.23 -0.06 0.00 -0.04 6.97 6.64 2ktaA13 HIS 72 HE1 -0.12 0.02 -0.00 -0.04 7.75 7.60 2ktaA13 HIS 73 H 0.10 0.52 0.20 -0.55 8.41 8.69 2ktaA13 HIS 73 HA 0.11 0.18 0.80 -0.75 4.63 4.96 2ktaA13 HIS 73 HB2 0.15 0.08 -0.01 -0.04 3.26 3.44 2ktaA13 HIS 73 HB3 0.14 -0.01 -0.00 -0.04 3.20 3.29 2ktaA13 HIS 73 HD2 0.09 -0.00 0.01 -0.04 6.97 7.02 2ktaA13 HIS 73 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 2ktaA13 HIS 74 H 0.06 -0.02 -0.01 -0.55 8.41 7.89 2ktaA13 HIS 74 HA -0.02 0.18 0.32 -0.75 4.63 4.37 2ktaA13 HIS 74 HB2 0.08 0.13 -0.14 -0.04 3.26 3.30 2ktaA13 HIS 74 HB3 0.11 -0.01 -0.04 -0.04 3.20 3.22 2ktaA13 HIS 74 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.97 2ktaA13 HIS 74 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71