============================================================================= 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 -7.193 3.786 -1.269 -99.200 -91.000 TRP6 9 1.020 -5.641 2.514 -0.026 -99.200 -91.000 TYR 13 0.840 -6.086 -1.868 4.815 -99.200 -91.000 PHE 19 1.000 1.393 -9.067 -3.475 -99.200 -91.000 TYR 23 0.840 4.583 -13.862 -3.945 -99.200 -91.000 PHE 26 1.000 3.287 -3.833 -3.110 -99.200 -91.000 TRP 37 1.040 -2.436 0.228 -3.909 -99.200 -91.000 TRP6 37 1.020 -0.838 0.608 -2.210 -99.200 -91.000 HIS 39 0.900 3.600 -1.076 -11.854 -99.200 -91.000 PHE 63 1.000 4.042 -2.088 1.817 -99.200 -91.000 TRP 65 1.040 7.382 0.767 6.181 -99.200 -91.000 TRP6 65 1.020 6.072 1.820 4.528 -99.200 -91.000 HIS 69 0.900 12.248 0.553 8.836 -99.200 -91.000 HIS 70 0.900 18.804 5.837 9.095 -99.200 -91.000 HIS 71 0.900 12.005 11.634 9.714 -99.200 -91.000 HIS 72 0.900 16.697 8.319 3.194 -99.200 -91.000 HIS 73 0.900 12.167 11.482 -1.571 -99.200 -91.000 HIS 74 0.900 7.528 14.426 6.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA6 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.88 2ktaA6 MET 1 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2ktaA6 MET 1 HB3 0.01 -0.02 -0.11 -0.04 2.03 1.87 2ktaA6 MET 1 HG2 0.01 0.00 -0.01 -0.04 2.63 2.59 2ktaA6 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.55 2ktaA6 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2ktaA6 ASN 2 H 0.01 0.15 -0.01 -0.55 8.53 8.13 2ktaA6 ASN 2 HA 0.01 0.17 0.95 -0.75 4.76 5.14 2ktaA6 ASN 2 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 2ktaA6 ASN 2 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 2ktaA6 ASN 2 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2ktaA6 ASN 2 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2ktaA6 GLN 3 H 0.01 0.24 -0.10 -0.55 8.47 8.07 2ktaA6 GLN 3 HA 0.01 0.16 0.59 -0.75 4.36 4.37 2ktaA6 GLN 3 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 2ktaA6 GLN 3 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2ktaA6 GLN 3 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.13 2ktaA6 GLN 3 HG3 0.01 0.01 -0.01 -0.04 2.39 2.35 2ktaA6 GLN 3 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 2ktaA6 GLN 3 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2ktaA6 ASN 4 H 0.01 0.07 0.08 -0.55 8.53 8.15 2ktaA6 ASN 4 HA 0.01 0.13 0.72 -0.75 4.76 4.87 2ktaA6 ASN 4 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 2ktaA6 ASN 4 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2ktaA6 ASN 4 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2ktaA6 ASN 4 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2ktaA6 LEU 5 H 0.02 0.20 0.18 -0.55 8.37 8.23 2ktaA6 LEU 5 HA 0.03 0.15 0.74 -0.75 4.35 4.51 2ktaA6 LEU 5 HB2 0.02 0.00 0.06 -0.04 1.64 1.69 2ktaA6 LEU 5 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 2ktaA6 LEU 5 HG 0.02 0.14 -0.14 -0.04 1.64 1.62 2ktaA6 LEU 5 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 2ktaA6 LEU 5 HD23 0.02 0.02 -0.21 -0.04 0.89 0.69 2ktaA6 GLN 6 H 0.04 0.23 0.15 -0.55 8.47 8.34 2ktaA6 GLN 6 HA 0.04 0.17 0.78 -0.75 4.36 4.60 2ktaA6 GLN 6 HB2 0.03 0.12 -0.20 -0.04 2.15 2.06 2ktaA6 GLN 6 HB3 0.04 -0.03 0.08 -0.04 2.02 2.08 2ktaA6 GLN 6 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.34 2ktaA6 GLN 6 HG3 0.03 0.07 -0.04 -0.04 2.39 2.41 2ktaA6 GLN 6 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.81 2ktaA6 GLN 6 HE22 0.03 0.05 -0.19 -0.04 7.69 7.54 2ktaA6 GLY 7 H 0.05 0.27 0.05 -0.55 8.43 8.26 2ktaA6 GLY 7 HA2 0.11 0.09 0.46 -0.51 4.01 4.16 2ktaA6 GLY 7 HA3 0.08 0.11 0.41 -0.51 4.01 4.10 2ktaA6 GLU 8 H 0.11 0.72 0.15 -0.55 8.60 9.03 2ktaA6 GLU 8 HA 0.06 0.12 0.54 -0.75 4.29 4.26 2ktaA6 GLU 8 HB2 0.05 0.06 0.04 -0.04 2.09 2.20 2ktaA6 GLU 8 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 2ktaA6 GLU 8 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2ktaA6 GLU 8 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 2ktaA6 TRP 9 H 0.28 0.15 -0.00 -0.55 7.97 7.85 2ktaA6 TRP 9 HA 0.12 0.13 0.51 -0.75 4.62 4.62 2ktaA6 TRP 9 HB2 0.06 0.03 0.14 -0.04 3.23 3.41 2ktaA6 TRP 9 HB3 0.04 0.04 -0.01 -0.04 3.23 3.26 2ktaA6 TRP 9 HD1 0.07 0.03 0.02 -0.04 7.22 7.29 2ktaA6 TRP 9 HE1 0.09 0.05 -0.01 -0.04 10.20 10.29 2ktaA6 TRP 9 HE3 0.09 -0.07 -0.19 -0.04 7.59 7.38 2ktaA6 TRP 9 HZ2 0.34 0.04 -0.02 -0.04 7.44 7.75 2ktaA6 TRP 9 HZ3 0.15 0.01 -0.05 -0.04 7.13 7.21 2ktaA6 TRP 9 HH2 0.47 0.07 -0.04 -0.04 7.19 7.65 2ktaA6 MET 10 H 0.29 0.05 -0.26 -0.55 8.47 8.01 2ktaA6 MET 10 HA 0.32 0.09 0.37 -0.75 4.52 4.55 2ktaA6 MET 10 HB2 0.13 -0.02 0.09 -0.04 2.15 2.31 2ktaA6 MET 10 HB3 0.13 0.16 0.10 -0.04 2.03 2.37 2ktaA6 MET 10 HG2 0.13 0.02 -0.16 -0.04 2.63 2.57 2ktaA6 MET 10 HG3 0.16 0.01 0.04 -0.04 2.56 2.73 2ktaA6 MET 10 HE3 0.04 -0.01 0.01 -0.04 2.10 2.11 2ktaA6 LYS 11 H 0.13 0.28 -0.36 -0.55 8.42 7.91 2ktaA6 LYS 11 HA 0.05 0.06 0.42 -0.75 4.32 4.11 2ktaA6 LYS 11 HB2 0.05 0.07 0.16 -0.04 1.87 2.10 2ktaA6 LYS 11 HB3 0.03 0.16 0.23 -0.04 1.79 2.16 2ktaA6 LYS 11 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.21 2ktaA6 LYS 11 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2ktaA6 LYS 11 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2ktaA6 LYS 11 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2ktaA6 LYS 11 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2ktaA6 LYS 11 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 2ktaA6 ASN 12 H -0.00 0.70 -0.03 -0.55 8.53 8.64 2ktaA6 ASN 12 HA -0.18 -0.04 0.38 -0.75 4.76 4.17 2ktaA6 ASN 12 HB2 -0.40 0.10 0.18 -0.04 2.88 2.71 2ktaA6 ASN 12 HB3 -0.61 -0.04 -0.00 -0.04 2.79 2.09 2ktaA6 ASN 12 HD21 -0.29 -0.03 -0.05 -0.04 7.03 6.62 2ktaA6 ASN 12 HD22 -0.08 -0.03 -0.05 -0.04 7.74 7.54 2ktaA6 TYR 13 H 0.21 0.68 -0.22 -0.55 8.29 8.41 2ktaA6 TYR 13 HA -0.05 0.02 0.41 -0.75 4.56 4.18 2ktaA6 TYR 13 HB2 0.60 -0.00 0.06 -0.04 3.06 3.67 2ktaA6 TYR 13 HB3 0.19 0.11 0.17 -0.04 2.98 3.41 2ktaA6 TYR 13 HD2 0.14 -0.01 -0.03 -0.04 7.15 7.20 2ktaA6 TYR 13 HE2 0.03 0.07 -0.14 -0.04 6.85 6.77 2ktaA6 GLU 14 H 0.09 0.63 -0.09 -0.55 8.60 8.68 2ktaA6 GLU 14 HA -0.19 0.05 0.48 -0.75 4.29 3.88 2ktaA6 GLU 14 HB2 0.01 0.13 0.22 -0.04 2.09 2.41 2ktaA6 GLU 14 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 2ktaA6 GLU 14 HG2 0.11 0.08 0.10 -0.04 2.34 2.59 2ktaA6 GLU 14 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2ktaA6 GLU 15 H -0.07 0.62 -0.09 -0.55 8.60 8.51 2ktaA6 GLU 15 HA -0.03 0.06 0.46 -0.75 4.29 4.02 2ktaA6 GLU 15 HB2 -0.13 0.10 0.18 -0.04 2.09 2.19 2ktaA6 GLU 15 HB3 -0.05 -0.10 0.06 -0.04 1.99 1.86 2ktaA6 GLU 15 HG2 -0.04 0.21 0.05 -0.04 2.34 2.52 2ktaA6 GLU 15 HG3 -0.05 -0.12 -0.01 -0.04 2.34 2.13 2ktaA6 LEU 16 H -0.20 0.45 -0.37 -0.55 8.37 7.70 2ktaA6 LEU 16 HA 0.01 0.02 0.58 -0.75 4.35 4.20 2ktaA6 LEU 16 HB2 -0.49 0.19 0.14 -0.04 1.64 1.44 2ktaA6 LEU 16 HB3 -0.31 0.10 0.04 -0.04 1.64 1.42 2ktaA6 LEU 16 HG -0.13 -0.07 0.00 -0.04 1.64 1.41 2ktaA6 LEU 16 HD13 -1.11 0.00 -0.06 -0.04 0.93 -0.28 2ktaA6 LEU 16 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2ktaA6 LYS 17 H -0.26 0.67 0.04 -0.55 8.42 8.32 2ktaA6 LYS 17 HA -0.18 0.07 0.55 -0.75 4.32 4.01 2ktaA6 LYS 17 HB2 -0.56 0.04 0.17 -0.04 1.87 1.48 2ktaA6 LYS 17 HB3 -0.23 0.12 0.28 -0.04 1.79 1.91 2ktaA6 LYS 17 HG2 -0.15 0.04 0.12 -0.04 1.46 1.42 2ktaA6 LYS 17 HG3 -0.22 -0.04 0.04 -0.04 1.46 1.20 2ktaA6 LYS 17 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.49 2ktaA6 LYS 17 HD3 -0.09 0.02 -0.45 -0.04 1.68 1.12 2ktaA6 LYS 17 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2ktaA6 LYS 17 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 2ktaA6 SER 18 H -0.07 0.40 -0.40 -0.55 8.46 7.84 2ktaA6 SER 18 HA -0.06 0.12 0.62 -0.75 4.49 4.41 2ktaA6 SER 18 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 2ktaA6 SER 18 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.88 2ktaA6 PHE 19 H 0.10 0.15 -0.30 -0.55 8.34 7.73 2ktaA6 PHE 19 HA -0.02 0.04 0.49 -0.75 4.62 4.38 2ktaA6 PHE 19 HB2 0.01 0.20 0.21 -0.04 3.15 3.52 2ktaA6 PHE 19 HB3 0.05 0.02 0.14 -0.04 3.06 3.22 2ktaA6 PHE 19 HD2 0.12 0.03 -0.17 -0.04 7.28 7.23 2ktaA6 PHE 19 HE2 0.25 0.05 -0.03 -0.04 7.38 7.60 2ktaA6 PHE 19 HZ 0.15 -0.07 0.01 -0.04 7.32 7.36 2ktaA6 VAL 20 H 0.08 0.86 -0.00 -0.55 8.24 8.62 2ktaA6 VAL 20 HA -0.02 -0.26 0.59 -0.75 4.13 3.68 2ktaA6 VAL 20 HB -0.03 0.20 0.08 -0.04 2.12 2.33 2ktaA6 VAL 20 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2ktaA6 VAL 20 HG23 0.05 0.01 -0.05 -0.04 0.95 0.91 2ktaA6 ARG 21 H -0.07 0.23 -0.46 -0.55 8.46 7.61 2ktaA6 ARG 21 HA -0.09 0.10 0.54 -0.75 4.34 4.14 2ktaA6 ARG 21 HB2 -0.07 0.07 0.14 -0.04 1.90 1.99 2ktaA6 ARG 21 HB3 -0.10 0.10 0.09 -0.04 1.80 1.85 2ktaA6 ARG 21 HG2 -0.07 -0.00 0.10 -0.04 1.67 1.65 2ktaA6 ARG 21 HG3 -0.06 -0.04 0.05 -0.04 1.67 1.57 2ktaA6 ARG 21 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2ktaA6 ARG 21 HD3 -0.12 0.06 -0.07 -0.04 3.22 3.06 2ktaA6 LYS 22 H -0.20 0.05 -0.47 -0.55 8.42 7.25 2ktaA6 LYS 22 HA -0.36 0.02 0.39 -0.75 4.32 3.62 2ktaA6 LYS 22 HB2 -0.33 0.07 0.15 -0.04 1.87 1.72 2ktaA6 LYS 22 HB3 -0.73 0.05 0.33 -0.04 1.79 1.40 2ktaA6 LYS 22 HG2 -0.53 -0.11 0.01 -0.04 1.46 0.78 2ktaA6 LYS 22 HG3 -1.33 0.04 -0.18 -0.04 1.46 -0.06 2ktaA6 LYS 22 HD2 -0.50 0.06 0.07 -0.04 1.69 1.28 2ktaA6 LYS 22 HD3 -0.28 -0.02 0.01 -0.04 1.68 1.35 2ktaA6 LYS 22 HE2 -0.61 0.01 -0.02 -0.04 2.99 2.33 2ktaA6 LYS 22 HE3 -0.24 -0.01 0.00 -0.04 2.99 2.70 2ktaA6 TYR 23 H -0.35 0.55 0.13 -0.55 8.29 8.07 2ktaA6 TYR 23 HA -0.16 0.18 0.89 -0.75 4.56 4.71 2ktaA6 TYR 23 HB2 -0.32 0.04 0.03 -0.04 3.06 2.76 2ktaA6 TYR 23 HB3 -0.09 -0.01 0.12 -0.04 2.98 2.96 2ktaA6 TYR 23 HD2 -0.46 0.00 0.02 -0.04 7.15 6.67 2ktaA6 TYR 23 HE2 -0.09 -0.05 -0.01 -0.04 6.85 6.66 2ktaA6 ARG 24 H -0.11 0.14 -0.15 -0.55 8.46 7.78 2ktaA6 ARG 24 HA -0.11 0.17 0.56 -0.75 4.34 4.21 2ktaA6 ARG 24 HB2 -0.05 0.15 0.02 -0.04 1.90 1.98 2ktaA6 ARG 24 HB3 -0.10 -0.11 0.16 -0.04 1.80 1.71 2ktaA6 ARG 24 HG2 -0.07 0.05 -0.05 -0.04 1.67 1.55 2ktaA6 ARG 24 HG3 -0.06 -0.09 0.01 -0.04 1.67 1.49 2ktaA6 ARG 24 HD2 -0.11 -0.08 0.09 -0.04 3.22 3.08 2ktaA6 ARG 24 HD3 -0.09 0.30 0.12 -0.04 3.22 3.51 2ktaA6 ARG 25 H -0.17 0.02 0.15 -0.55 8.46 7.91 2ktaA6 ARG 25 HA -0.60 -0.05 0.27 -0.75 4.34 3.21 2ktaA6 ARG 25 HB2 -0.77 -0.14 -0.02 -0.04 1.90 0.94 2ktaA6 ARG 25 HB3 -0.39 0.25 0.12 -0.04 1.80 1.74 2ktaA6 ARG 25 HG2 -0.88 -0.58 0.22 -0.04 1.67 0.39 2ktaA6 ARG 25 HG3 -2.57 0.01 0.07 -0.04 1.67 -0.86 2ktaA6 ARG 25 HD2 -0.61 0.20 -0.03 -0.04 3.22 2.74 2ktaA6 ARG 25 HD3 -0.31 -0.03 -0.11 -0.04 3.22 2.72 2ktaA6 PHE 26 H -0.69 0.22 0.11 -0.55 8.34 7.43 2ktaA6 PHE 26 HA 0.14 0.27 0.40 -0.75 4.62 4.68 2ktaA6 PHE 26 HB2 0.07 -0.17 -0.07 -0.04 3.15 2.94 2ktaA6 PHE 26 HB3 0.34 0.07 -0.01 -0.04 3.06 3.41 2ktaA6 PHE 26 HD2 -0.22 0.06 -0.13 -0.04 7.28 6.95 2ktaA6 PHE 26 HE2 0.07 0.01 -0.04 -0.04 7.38 7.38 2ktaA6 PHE 26 HZ 0.43 -0.00 -0.08 -0.04 7.32 7.62 2ktaA6 PRO 27 HA 0.11 0.19 0.73 -0.51 4.44 4.96 2ktaA6 PRO 27 HB2 0.05 0.03 -0.05 -0.04 2.28 2.26 2ktaA6 PRO 27 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 2ktaA6 PRO 27 HG2 0.02 0.04 0.01 -0.04 2.03 2.07 2ktaA6 PRO 27 HG3 0.02 0.11 -0.02 -0.04 2.03 2.11 2ktaA6 PRO 27 HD2 0.11 -0.04 0.09 -0.04 3.68 3.80 2ktaA6 PRO 27 HD3 0.12 0.30 0.03 -0.04 3.65 4.06 2ktaA6 LYS 28 H 0.13 0.11 -0.16 -0.55 8.42 7.96 2ktaA6 LYS 28 HA 0.05 0.07 0.37 -0.75 4.32 4.06 2ktaA6 LYS 28 HB2 0.06 0.21 -0.18 -0.04 1.87 1.92 2ktaA6 LYS 28 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2ktaA6 LYS 28 HG2 0.06 -0.01 -0.10 -0.04 1.46 1.37 2ktaA6 LYS 28 HG3 0.10 0.03 0.04 -0.04 1.46 1.58 2ktaA6 LYS 28 HD2 0.04 0.04 -0.01 -0.04 1.69 1.71 2ktaA6 LYS 28 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2ktaA6 LYS 28 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2ktaA6 LYS 28 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2ktaA6 SER 29 H -0.17 0.15 0.02 -0.55 8.46 7.92 2ktaA6 SER 29 HA 0.04 0.09 0.49 -0.75 4.49 4.36 2ktaA6 SER 29 HB2 -0.37 -0.14 -0.17 -0.04 3.95 3.23 2ktaA6 SER 29 HB3 -0.17 0.07 -0.00 -0.04 3.93 3.79 2ktaA6 THR 30 H 0.02 0.16 0.20 -0.55 8.28 8.10 2ktaA6 THR 30 HA -0.06 0.23 0.81 -0.75 4.39 4.62 2ktaA6 THR 30 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2ktaA6 THR 30 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 2ktaA6 GLU 31 H 0.00 0.04 -0.02 -0.55 8.60 8.07 2ktaA6 GLU 31 HA 0.06 0.16 0.55 -0.75 4.29 4.31 2ktaA6 GLU 31 HB2 0.30 0.03 0.08 -0.04 2.09 2.45 2ktaA6 GLU 31 HB3 0.40 -0.03 0.14 -0.04 1.99 2.46 2ktaA6 GLU 31 HG2 0.16 -0.04 -0.11 -0.04 2.34 2.30 2ktaA6 GLU 31 HG3 0.13 0.04 0.02 -0.04 2.34 2.49 2ktaA6 GLY 32 H 0.01 0.28 0.22 -0.55 8.43 8.39 2ktaA6 GLY 32 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 2ktaA6 GLY 32 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 2ktaA6 ASN 33 H -0.05 0.18 0.19 -0.55 8.53 8.31 2ktaA6 ASN 33 HA -0.05 0.11 0.33 -0.75 4.76 4.39 2ktaA6 ASN 33 HB2 -0.09 0.02 0.14 -0.04 2.88 2.91 2ktaA6 ASN 33 HB3 -0.06 0.02 0.03 -0.04 2.79 2.73 2ktaA6 ASN 33 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.95 2ktaA6 ASN 33 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2ktaA6 LEU 34 H -0.16 0.22 -0.10 -0.55 8.37 7.77 2ktaA6 LEU 34 HA -0.20 0.02 0.31 -0.75 4.35 3.73 2ktaA6 LEU 34 HB2 -0.56 0.18 0.03 -0.04 1.64 1.24 2ktaA6 LEU 34 HB3 -0.76 -0.00 -0.02 -0.04 1.64 0.81 2ktaA6 LEU 34 HG -0.41 0.07 -0.08 -0.04 1.64 1.18 2ktaA6 LEU 34 HD13 -0.40 0.00 -0.08 -0.04 0.93 0.41 2ktaA6 LEU 34 HD23 -0.10 -0.04 -0.04 -0.04 0.89 0.67 2ktaA6 GLY 35 H -0.22 0.38 -0.74 -0.55 8.43 7.31 2ktaA6 GLY 35 HA2 -0.38 0.15 0.10 -0.51 4.01 3.36 2ktaA6 GLY 35 HA3 -0.21 0.09 -0.12 -0.51 4.01 3.26 2ktaA6 GLY 36 H -0.17 0.28 -0.29 -0.55 8.43 7.71 2ktaA6 GLY 36 HA2 -0.17 0.13 0.60 -0.51 4.01 4.06 2ktaA6 GLY 36 HA3 -0.08 0.04 0.26 -0.51 4.01 3.73 2ktaA6 TRP 37 H -0.06 0.42 -0.12 -0.55 7.97 7.66 2ktaA6 TRP 37 HA -0.21 0.01 0.34 -0.75 4.62 4.01 2ktaA6 TRP 37 HB2 -0.28 0.06 0.00 -0.04 3.23 2.97 2ktaA6 TRP 37 HB3 -0.35 0.07 0.09 -0.04 3.23 2.99 2ktaA6 TRP 37 HD1 -0.40 -0.02 -0.04 -0.04 7.22 6.72 2ktaA6 TRP 37 HE1 -1.22 -0.03 -0.04 -0.04 10.20 8.87 2ktaA6 TRP 37 HE3 0.11 0.04 -0.28 -0.04 7.59 7.42 2ktaA6 TRP 37 HZ2 0.18 -0.02 -0.05 -0.04 7.44 7.51 2ktaA6 TRP 37 HZ3 0.01 0.06 -0.09 -0.04 7.13 7.07 2ktaA6 TRP 37 HH2 0.04 0.05 -0.07 -0.04 7.19 7.17 2ktaA6 CYS 38 H -0.29 0.57 -0.15 -0.55 8.50 8.08 2ktaA6 CYS 38 HA 0.07 0.03 0.35 -0.75 4.58 4.28 2ktaA6 CYS 38 HB2 -0.08 0.06 -0.04 -0.04 2.97 2.87 2ktaA6 CYS 38 HB3 -1.25 -0.01 0.06 -0.04 2.97 1.73 2ktaA6 HIS 39 H -0.30 0.23 -0.42 -0.55 8.41 7.38 2ktaA6 HIS 39 HA -0.07 0.06 0.36 -0.75 4.63 4.23 2ktaA6 HIS 39 HB2 -0.10 0.15 0.18 -0.04 3.26 3.46 2ktaA6 HIS 39 HB3 -0.07 -0.04 0.03 -0.04 3.20 3.08 2ktaA6 HIS 39 HD2 -0.06 -0.06 -0.04 -0.04 6.97 6.77 2ktaA6 HIS 39 HE1 -0.05 -0.07 -0.04 -0.04 7.75 7.55 2ktaA6 THR 40 H -0.13 0.51 -0.18 -0.55 8.28 7.93 2ktaA6 THR 40 HA -0.09 0.06 0.40 -0.75 4.39 4.01 2ktaA6 THR 40 HB -0.36 0.04 0.11 -0.04 4.32 4.07 2ktaA6 THR 40 HG23 -0.14 -0.02 -0.01 -0.04 1.22 1.01 2ktaA6 GLN 41 H -0.41 0.67 -0.03 -0.55 8.47 8.16 2ktaA6 GLN 41 HA -0.31 0.01 0.42 -0.75 4.36 3.74 2ktaA6 GLN 41 HB2 -1.14 0.25 0.10 -0.04 2.15 1.32 2ktaA6 GLN 41 HB3 -0.41 0.02 -0.06 -0.04 2.02 1.53 2ktaA6 GLN 41 HG2 -1.56 -0.01 -0.03 -0.04 2.40 0.76 2ktaA6 GLN 41 HG3 -0.37 -0.04 0.04 -0.04 2.39 1.97 2ktaA6 GLN 41 HE21 -0.21 -0.02 -0.04 -0.04 6.97 6.66 2ktaA6 GLN 41 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 2ktaA6 ARG 42 H -0.08 0.51 -0.28 -0.55 8.46 8.05 2ktaA6 ARG 42 HA 0.04 0.05 0.51 -0.75 4.34 4.19 2ktaA6 ARG 42 HB2 0.07 0.12 0.12 -0.04 1.90 2.17 2ktaA6 ARG 42 HB3 0.02 0.09 0.09 -0.04 1.80 1.96 2ktaA6 ARG 42 HG2 0.05 -0.04 0.08 -0.04 1.67 1.72 2ktaA6 ARG 42 HG3 0.06 0.02 0.01 -0.04 1.67 1.72 2ktaA6 ARG 42 HD2 0.02 0.02 -0.07 -0.04 3.22 3.14 2ktaA6 ARG 42 HD3 0.01 -0.03 -0.53 -0.04 3.22 2.63 2ktaA6 LYS 43 H -0.05 0.33 -0.37 -0.55 8.42 7.77 2ktaA6 LYS 43 HA -0.01 0.06 0.42 -0.75 4.32 4.04 2ktaA6 LYS 43 HB2 -0.04 0.10 0.17 -0.04 1.87 2.05 2ktaA6 LYS 43 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2ktaA6 LYS 43 HG2 -0.02 -0.04 0.09 -0.04 1.46 1.44 2ktaA6 LYS 43 HG3 -0.04 0.24 0.25 -0.04 1.46 1.86 2ktaA6 LYS 43 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 2ktaA6 LYS 43 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 2ktaA6 LYS 43 HE2 -0.07 0.05 0.17 -0.04 2.99 3.10 2ktaA6 LYS 43 HE3 -0.04 -0.03 0.06 -0.04 2.99 2.93 2ktaA6 MET 44 H -0.05 0.32 -0.15 -0.55 8.47 8.05 2ktaA6 MET 44 HA 0.00 0.02 0.31 -0.75 4.52 4.10 2ktaA6 MET 44 HB2 -0.02 0.13 0.01 -0.04 2.15 2.23 2ktaA6 MET 44 HB3 0.00 -0.03 -0.14 -0.04 2.03 1.83 2ktaA6 MET 44 HG2 -0.09 0.14 0.16 -0.04 2.63 2.79 2ktaA6 MET 44 HG3 -0.05 -0.04 0.01 -0.04 2.56 2.44 2ktaA6 MET 44 HE3 -0.06 0.05 0.00 -0.04 2.10 2.05 2ktaA6 ARG 45 H -0.01 0.32 -0.52 -0.55 8.46 7.70 2ktaA6 ARG 45 HA 0.00 0.00 0.46 -0.75 4.34 4.05 2ktaA6 ARG 45 HB2 0.06 0.03 0.12 -0.04 1.90 2.07 2ktaA6 ARG 45 HB3 0.02 0.17 0.17 -0.04 1.80 2.12 2ktaA6 ARG 45 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 2ktaA6 ARG 45 HG3 0.13 -0.02 0.01 -0.04 1.67 1.75 2ktaA6 ARG 45 HD2 -0.04 0.01 -0.12 -0.04 3.22 3.04 2ktaA6 ARG 45 HD3 -0.17 0.01 -0.23 -0.04 3.22 2.79 2ktaA6 LYS 46 H -0.01 0.50 -0.07 -0.55 8.42 8.29 2ktaA6 LYS 46 HA -0.11 0.07 0.57 -0.75 4.32 4.09 2ktaA6 LYS 46 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 2ktaA6 LYS 46 HB3 0.01 0.08 0.26 -0.04 1.79 2.10 2ktaA6 LYS 46 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.39 2ktaA6 LYS 46 HG3 0.06 0.03 -0.29 -0.04 1.46 1.22 2ktaA6 LYS 46 HD2 0.24 0.04 0.06 -0.04 1.69 1.99 2ktaA6 LYS 46 HD3 0.10 -0.03 0.01 -0.04 1.68 1.71 2ktaA6 LYS 46 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 2ktaA6 LYS 46 HE3 0.10 0.02 -0.12 -0.04 2.99 2.95 2ktaA6 GLN 47 H 0.03 0.77 0.10 -0.55 8.47 8.83 2ktaA6 GLN 47 HA 0.07 0.03 0.38 -0.75 4.36 4.10 2ktaA6 GLN 47 HB2 0.03 -0.04 0.07 -0.04 2.15 2.17 2ktaA6 GLN 47 HB3 0.03 -0.03 0.00 -0.04 2.02 1.99 2ktaA6 GLN 47 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2ktaA6 GLN 47 HG3 0.03 0.03 0.05 -0.04 2.39 2.45 2ktaA6 GLN 47 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2ktaA6 GLN 47 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 2ktaA6 GLY 48 H 0.07 0.17 -0.70 -0.55 8.43 7.43 2ktaA6 GLY 48 HA2 0.11 0.06 0.31 -0.51 4.01 3.98 2ktaA6 GLY 48 HA3 0.14 0.14 0.57 -0.51 4.01 4.34 2ktaA6 LYS 49 H 0.04 0.41 0.05 -0.55 8.42 8.37 2ktaA6 LYS 49 HA 0.05 0.23 0.84 -0.75 4.32 4.67 2ktaA6 LYS 49 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 2ktaA6 LYS 49 HB3 0.03 0.07 -0.09 -0.04 1.79 1.75 2ktaA6 LYS 49 HG2 0.03 0.00 -0.05 -0.04 1.46 1.39 2ktaA6 LYS 49 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.25 2ktaA6 LYS 49 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 2ktaA6 LYS 49 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 2ktaA6 LYS 49 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 2ktaA6 LYS 49 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2ktaA6 LEU 50 H 0.03 0.24 -0.06 -0.55 8.37 8.04 2ktaA6 LEU 50 HA 0.03 0.02 0.47 -0.75 4.35 4.11 2ktaA6 LEU 50 HB2 0.02 0.09 -0.08 -0.04 1.64 1.63 2ktaA6 LEU 50 HB3 0.03 0.02 -0.18 -0.04 1.64 1.46 2ktaA6 LEU 50 HG 0.02 -0.12 -0.23 -0.04 1.64 1.26 2ktaA6 LEU 50 HD13 0.09 0.01 -0.06 -0.04 0.93 0.94 2ktaA6 LEU 50 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2ktaA6 PRO 51 HA 0.00 0.20 0.64 -0.51 4.44 4.77 2ktaA6 PRO 51 HB2 -0.02 -0.23 0.07 -0.04 2.28 2.06 2ktaA6 PRO 51 HB3 -0.00 0.17 0.12 -0.04 2.02 2.27 2ktaA6 PRO 51 HG2 0.03 -0.21 0.13 -0.04 2.03 1.93 2ktaA6 PRO 51 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 2ktaA6 PRO 51 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2ktaA6 PRO 51 HD3 0.04 0.28 0.25 -0.04 3.65 4.18 2ktaA6 ASN 52 H -0.02 0.24 0.17 -0.55 8.53 8.37 2ktaA6 ASN 52 HA -0.04 0.17 0.43 -0.75 4.76 4.56 2ktaA6 ASN 52 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.90 2ktaA6 ASN 52 HB3 -0.05 0.04 0.04 -0.04 2.79 2.78 2ktaA6 ASN 52 HD21 -0.13 -0.02 0.01 -0.04 7.03 6.85 2ktaA6 ASN 52 HD22 -0.27 0.06 -0.02 -0.04 7.74 7.48 2ktaA6 ASP 53 H -0.03 0.08 -0.12 -0.55 8.40 7.78 2ktaA6 ASP 53 HA -0.04 0.13 0.45 -0.75 4.63 4.43 2ktaA6 ASP 53 HB2 -0.08 -0.05 0.09 -0.04 2.71 2.63 2ktaA6 ASP 53 HB3 -0.12 0.06 -0.02 -0.04 2.70 2.58 2ktaA6 ARG 54 H -0.02 0.10 -0.23 -0.55 8.46 7.76 2ktaA6 ARG 54 HA -0.05 0.04 0.36 -0.75 4.34 3.94 2ktaA6 ARG 54 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 2ktaA6 ARG 54 HB3 0.14 0.17 0.04 -0.04 1.80 2.11 2ktaA6 ARG 54 HG2 0.49 -0.04 0.04 -0.04 1.67 2.11 2ktaA6 ARG 54 HG3 0.60 -0.01 0.00 -0.04 1.67 2.21 2ktaA6 ARG 54 HD2 0.59 -0.02 -0.06 -0.04 3.22 3.69 2ktaA6 ARG 54 HD3 0.24 0.04 -0.07 -0.04 3.22 3.40 2ktaA6 ARG 55 H 0.09 0.37 -0.31 -0.55 8.46 8.06 2ktaA6 ARG 55 HA 0.41 0.07 0.44 -0.75 4.34 4.50 2ktaA6 ARG 55 HB2 0.05 0.07 0.03 -0.04 1.90 2.01 2ktaA6 ARG 55 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 2ktaA6 ARG 55 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.56 2ktaA6 ARG 55 HG3 -0.32 0.03 -0.04 -0.04 1.67 1.30 2ktaA6 ARG 55 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.98 2ktaA6 ARG 55 HD3 0.11 -0.00 -0.59 -0.04 3.22 2.70 2ktaA6 LEU 56 H 0.08 0.58 -0.19 -0.55 8.37 8.30 2ktaA6 LEU 56 HA 0.16 0.06 0.38 -0.75 4.35 4.19 2ktaA6 LEU 56 HB2 0.04 0.09 0.14 -0.04 1.64 1.86 2ktaA6 LEU 56 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 2ktaA6 LEU 56 HG 0.06 -0.02 -0.10 -0.04 1.64 1.54 2ktaA6 LEU 56 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 2ktaA6 LEU 56 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2ktaA6 LEU 57 H 0.05 0.63 -0.07 -0.55 8.37 8.44 2ktaA6 LEU 57 HA 0.07 0.04 0.40 -0.75 4.35 4.10 2ktaA6 LEU 57 HB2 -0.07 0.08 0.15 -0.04 1.64 1.76 2ktaA6 LEU 57 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.42 2ktaA6 LEU 57 HG -0.24 -0.01 0.03 -0.04 1.64 1.38 2ktaA6 LEU 57 HD13 -0.11 0.02 -0.01 -0.04 0.93 0.79 2ktaA6 LEU 57 HD23 -0.54 -0.03 -0.06 -0.04 0.89 0.22 2ktaA6 LEU 58 H 0.19 0.44 -0.34 -0.55 8.37 8.11 2ktaA6 LEU 58 HA 0.11 0.02 0.51 -0.75 4.35 4.24 2ktaA6 LEU 58 HB2 0.13 0.20 0.18 -0.04 1.64 2.11 2ktaA6 LEU 58 HB3 -0.36 0.01 -0.03 -0.04 1.64 1.21 2ktaA6 LEU 58 HG -0.26 -0.00 -0.02 -0.04 1.64 1.31 2ktaA6 LEU 58 HD13 -0.55 -0.02 -0.01 -0.04 0.93 0.31 2ktaA6 LEU 58 HD23 0.33 0.05 -0.03 -0.04 0.89 1.20 2ktaA6 ASP 59 H 0.30 0.54 -0.07 -0.55 8.40 8.63 2ktaA6 ASP 59 HA 0.25 0.14 0.39 -0.75 4.63 4.65 2ktaA6 ASP 59 HB2 0.62 0.11 0.13 -0.04 2.71 3.53 2ktaA6 ASP 59 HB3 0.26 0.04 0.12 -0.04 2.70 3.08 2ktaA6 LYS 60 H 0.16 0.39 -0.51 -0.55 8.42 7.90 2ktaA6 LYS 60 HA 0.09 0.05 0.44 -0.75 4.32 4.15 2ktaA6 LYS 60 HB2 0.12 0.14 0.16 -0.04 1.87 2.25 2ktaA6 LYS 60 HB3 0.11 -0.03 -0.04 -0.04 1.79 1.80 2ktaA6 LYS 60 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.40 2ktaA6 LYS 60 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 2ktaA6 LYS 60 HD2 0.09 0.01 -0.12 -0.04 1.69 1.63 2ktaA6 LYS 60 HD3 0.09 0.11 -0.04 -0.04 1.68 1.80 2ktaA6 LYS 60 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.94 2ktaA6 LYS 60 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2ktaA6 ILE 61 H 0.11 0.32 -0.23 -0.55 8.25 7.91 2ktaA6 ILE 61 HA 0.01 0.13 0.71 -0.75 4.18 4.27 2ktaA6 ILE 61 HB -0.09 -0.02 0.23 -0.04 1.89 1.97 2ktaA6 ILE 61 HG12 0.08 0.12 0.27 -0.04 1.49 1.91 2ktaA6 ILE 61 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.11 2ktaA6 ILE 61 HG23 -0.16 0.01 0.05 -0.04 0.93 0.79 2ktaA6 ILE 61 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 2ktaA6 GLY 62 H 0.06 0.22 -0.61 -0.55 8.43 7.55 2ktaA6 GLY 62 HA2 0.01 0.06 0.17 -0.51 4.01 3.75 2ktaA6 GLY 62 HA3 -0.02 0.14 0.64 -0.51 4.01 4.26 2ktaA6 PHE 63 H 0.06 0.39 -0.02 -0.55 8.34 8.22 2ktaA6 PHE 63 HA -0.31 -0.06 0.46 -0.75 4.62 3.95 2ktaA6 PHE 63 HB2 -0.25 0.01 0.03 -0.04 3.15 2.90 2ktaA6 PHE 63 HB3 -0.47 -0.06 -0.21 -0.04 3.06 2.28 2ktaA6 PHE 63 HD2 -1.16 -0.02 -0.13 -0.04 7.28 5.94 2ktaA6 PHE 63 HE2 -0.93 -0.03 -0.05 -0.04 7.38 6.33 2ktaA6 PHE 63 HZ -0.27 0.00 -0.01 -0.04 7.32 7.01 2ktaA6 VAL 64 H -0.53 0.11 0.24 -0.55 8.24 7.51 2ktaA6 VAL 64 HA -0.22 0.09 0.45 -0.75 4.13 3.69 2ktaA6 VAL 64 HB -0.17 0.13 0.11 -0.04 2.12 2.15 2ktaA6 VAL 64 HG13 -0.30 -0.01 -0.09 -0.04 0.97 0.53 2ktaA6 VAL 64 HG23 -0.01 -0.09 0.05 -0.04 0.95 0.87 2ktaA6 TRP 65 H 0.13 0.17 0.14 -0.55 7.97 7.85 2ktaA6 TRP 65 HA -0.09 0.19 0.80 -0.75 4.62 4.77 2ktaA6 TRP 65 HB2 -0.36 0.02 -0.01 -0.04 3.23 2.84 2ktaA6 TRP 65 HB3 -0.14 0.04 0.11 -0.04 3.23 3.19 2ktaA6 TRP 65 HD1 0.23 -0.04 0.01 -0.04 7.22 7.38 2ktaA6 TRP 65 HE1 0.15 -0.05 -0.00 -0.04 10.20 10.26 2ktaA6 TRP 65 HE3 0.13 0.03 -0.01 -0.04 7.59 7.70 2ktaA6 TRP 65 HZ2 0.14 0.11 0.04 -0.04 7.44 7.70 2ktaA6 TRP 65 HZ3 0.21 -0.03 -0.04 -0.04 7.13 7.22 2ktaA6 TRP 65 HH2 0.10 -0.09 -0.00 -0.04 7.19 7.16 2ktaA6 SER 66 H -0.02 -0.05 -0.26 -0.55 8.46 7.58 2ktaA6 SER 66 HA 0.03 -0.01 0.24 -0.75 4.49 3.99 2ktaA6 SER 66 HB2 0.01 0.38 0.12 -0.04 3.95 4.42 2ktaA6 SER 66 HB3 0.01 -0.23 0.22 -0.04 3.93 3.89 2ktaA6 LEU 67 H 0.04 0.06 0.13 -0.55 8.37 8.05 2ktaA6 LEU 67 HA 0.19 0.13 0.74 -0.75 4.35 4.66 2ktaA6 LEU 67 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 2ktaA6 LEU 67 HB3 0.09 -0.14 0.15 -0.04 1.64 1.70 2ktaA6 LEU 67 HG 0.11 0.03 0.01 -0.04 1.64 1.74 2ktaA6 LEU 67 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2ktaA6 LEU 67 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 2ktaA6 GLU 68 H 0.17 0.05 0.11 -0.55 8.60 8.37 2ktaA6 GLU 68 HA 0.22 -0.08 0.40 -0.75 4.29 4.08 2ktaA6 GLU 68 HB2 -0.02 0.25 -0.03 -0.04 2.09 2.25 2ktaA6 GLU 68 HB3 -0.02 0.04 0.21 -0.04 1.99 2.18 2ktaA6 GLU 68 HG2 -0.00 -0.06 -0.05 -0.04 2.34 2.19 2ktaA6 GLU 68 HG3 -0.07 0.04 -0.00 -0.04 2.34 2.26 2ktaA6 HIS 69 H 0.40 0.04 0.02 -0.55 8.41 8.33 2ktaA6 HIS 69 HA 0.04 0.30 0.71 -0.75 4.63 4.92 2ktaA6 HIS 69 HB2 0.05 -0.07 0.03 -0.04 3.26 3.23 2ktaA6 HIS 69 HB3 -0.01 0.00 0.13 -0.04 3.20 3.27 2ktaA6 HIS 69 HD2 0.11 -0.19 -0.09 -0.04 6.97 6.76 2ktaA6 HIS 69 HE1 0.37 -0.10 -0.02 -0.04 7.75 7.96 2ktaA6 HIS 70 H 0.43 -0.07 -0.49 -0.55 8.41 7.74 2ktaA6 HIS 70 HA 0.11 0.05 0.43 -0.75 4.63 4.47 2ktaA6 HIS 70 HB2 0.22 0.03 -0.06 -0.04 3.26 3.42 2ktaA6 HIS 70 HB3 0.01 0.06 -0.00 -0.04 3.20 3.22 2ktaA6 HIS 70 HD2 0.14 -0.24 0.06 -0.04 6.97 6.88 2ktaA6 HIS 70 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 2ktaA6 HIS 71 H 0.22 0.07 0.12 -0.55 8.41 8.28 2ktaA6 HIS 71 HA 0.04 0.08 0.44 -0.75 4.63 4.44 2ktaA6 HIS 71 HB2 -0.01 -0.02 0.19 -0.04 3.26 3.38 2ktaA6 HIS 71 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 2ktaA6 HIS 71 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 2ktaA6 HIS 71 HE1 0.09 -0.00 -0.00 -0.04 7.75 7.80 2ktaA6 HIS 72 H 0.12 0.31 0.23 -0.55 8.41 8.52 2ktaA6 HIS 72 HA 0.15 0.09 0.77 -0.75 4.63 4.88 2ktaA6 HIS 72 HB2 0.06 0.08 0.11 -0.04 3.26 3.47 2ktaA6 HIS 72 HB3 0.21 0.01 0.02 -0.04 3.20 3.39 2ktaA6 HIS 72 HD2 0.09 0.30 -0.29 -0.04 6.97 7.02 2ktaA6 HIS 72 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 2ktaA6 HIS 73 H 0.18 0.17 0.08 -0.55 8.41 8.29 2ktaA6 HIS 73 HA 0.07 0.03 0.31 -0.75 4.63 4.29 2ktaA6 HIS 73 HB2 0.08 0.30 0.09 -0.04 3.26 3.70 2ktaA6 HIS 73 HB3 0.07 0.03 0.22 -0.04 3.20 3.47 2ktaA6 HIS 73 HD2 0.13 -0.15 -0.16 -0.04 6.97 6.74 2ktaA6 HIS 73 HE1 0.03 -0.01 0.10 -0.04 7.75 7.83 2ktaA6 HIS 74 H 0.20 -0.05 -0.59 -0.55 8.41 7.43 2ktaA6 HIS 74 HA 0.07 0.19 0.39 -0.75 4.63 4.51 2ktaA6 HIS 74 HB2 0.06 0.19 -0.33 -0.04 3.26 3.14 2ktaA6 HIS 74 HB3 0.04 -0.03 -0.10 -0.04 3.20 3.06 2ktaA6 HIS 74 HD2 0.03 0.13 0.03 -0.04 6.97 7.12 2ktaA6 HIS 74 HE1 0.05 -0.04 0.00 -0.04 7.75 7.73