============================================================================= 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 -6.049 3.011 -0.625 -99.200 -91.000 TRP6 9 1.020 -5.277 1.448 0.963 -99.200 -91.000 TYR 13 0.840 -7.910 -2.608 4.876 -99.200 -91.000 PHE 19 1.000 1.039 -9.857 -3.224 -99.200 -91.000 TYR 23 0.840 3.024 -13.480 -2.403 -99.200 -91.000 PHE 26 1.000 1.620 -4.567 -3.210 -99.200 -91.000 TRP 37 1.040 -2.345 1.412 -4.070 -99.200 -91.000 TRP6 37 1.020 -0.936 1.020 -2.220 -99.200 -91.000 HIS 39 0.900 4.368 -1.506 -11.802 -99.200 -91.000 PHE 63 1.000 4.414 -2.511 1.825 -99.200 -91.000 TRP 65 1.040 6.611 1.221 5.278 -99.200 -91.000 TRP6 65 1.020 5.775 2.021 3.222 -99.200 -91.000 HIS 69 0.900 11.775 1.021 9.786 -99.200 -91.000 HIS 70 0.900 15.479 -5.453 16.884 -99.200 -91.000 HIS 71 0.900 7.151 -4.646 14.325 -99.200 -91.000 HIS 72 0.900 10.721 -4.464 22.332 -99.200 -91.000 HIS 73 0.900 8.312 -9.395 22.359 -99.200 -91.000 HIS 74 0.900 3.719 -2.800 20.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA20 MET 1 HA -0.00 -0.03 0.16 -0.75 4.52 3.89 2ktaA20 MET 1 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 2ktaA20 MET 1 HB3 -0.00 0.00 0.04 -0.04 2.03 2.03 2ktaA20 MET 1 HG2 -0.00 0.01 -0.02 -0.04 2.63 2.58 2ktaA20 MET 1 HG3 -0.00 -0.04 0.02 -0.04 2.56 2.50 2ktaA20 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 2ktaA20 ASN 2 H -0.00 0.28 0.05 -0.55 8.53 8.32 2ktaA20 ASN 2 HA -0.01 0.12 0.91 -0.75 4.76 5.03 2ktaA20 ASN 2 HB2 -0.01 0.02 -0.06 -0.04 2.88 2.79 2ktaA20 ASN 2 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 2ktaA20 ASN 2 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2ktaA20 ASN 2 HD22 -0.01 -0.03 -0.08 -0.04 7.74 7.58 2ktaA20 GLN 3 H -0.01 0.14 0.07 -0.55 8.47 8.13 2ktaA20 GLN 3 HA -0.00 0.08 0.50 -0.75 4.36 4.18 2ktaA20 GLN 3 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 2ktaA20 GLN 3 HB3 -0.00 -0.13 0.01 -0.04 2.02 1.86 2ktaA20 GLN 3 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 2ktaA20 GLN 3 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 2ktaA20 GLN 3 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 2ktaA20 GLN 3 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2ktaA20 ASN 4 H 0.00 0.10 0.19 -0.55 8.53 8.28 2ktaA20 ASN 4 HA 0.00 0.17 0.71 -0.75 4.76 4.89 2ktaA20 ASN 4 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 2ktaA20 ASN 4 HB3 0.01 -0.01 0.09 -0.04 2.79 2.85 2ktaA20 ASN 4 HD21 0.01 -0.08 0.09 -0.04 7.03 7.01 2ktaA20 ASN 4 HD22 0.01 0.06 0.04 -0.04 7.74 7.80 2ktaA20 LEU 5 H 0.00 -0.08 -0.02 -0.55 8.37 7.73 2ktaA20 LEU 5 HA 0.01 0.00 0.29 -0.75 4.35 3.89 2ktaA20 LEU 5 HB2 -0.00 0.29 0.05 -0.04 1.64 1.94 2ktaA20 LEU 5 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 2ktaA20 LEU 5 HG -0.01 0.02 -0.10 -0.04 1.64 1.52 2ktaA20 LEU 5 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2ktaA20 LEU 5 HD23 -0.01 -0.04 -0.40 -0.04 0.89 0.40 2ktaA20 GLN 6 H 0.01 0.16 0.05 -0.55 8.47 8.15 2ktaA20 GLN 6 HA 0.02 0.11 0.75 -0.75 4.36 4.49 2ktaA20 GLN 6 HB2 0.02 0.02 0.21 -0.04 2.15 2.35 2ktaA20 GLN 6 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2ktaA20 GLN 6 HG2 0.01 0.04 -0.04 -0.04 2.40 2.37 2ktaA20 GLN 6 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 2ktaA20 GLN 6 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2ktaA20 GLN 6 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2ktaA20 GLY 7 H 0.04 0.24 0.06 -0.55 8.43 8.22 2ktaA20 GLY 7 HA2 0.07 -0.01 0.38 -0.51 4.01 3.93 2ktaA20 GLY 7 HA3 0.05 0.25 0.93 -0.51 4.01 4.73 2ktaA20 GLU 8 H 0.08 0.18 0.17 -0.55 8.60 8.49 2ktaA20 GLU 8 HA 0.01 0.23 0.39 -0.75 4.29 4.17 2ktaA20 GLU 8 HB2 0.07 0.09 0.17 -0.04 2.09 2.38 2ktaA20 GLU 8 HB3 0.14 -0.04 0.16 -0.04 1.99 2.20 2ktaA20 GLU 8 HG2 -0.00 -0.05 -0.11 -0.04 2.34 2.13 2ktaA20 GLU 8 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 2ktaA20 TRP 9 H 0.25 0.10 -0.05 -0.55 7.97 7.72 2ktaA20 TRP 9 HA -0.10 0.12 0.42 -0.75 4.62 4.30 2ktaA20 TRP 9 HB2 0.02 -0.00 0.11 -0.04 3.23 3.31 2ktaA20 TRP 9 HB3 -0.03 0.08 -0.07 -0.04 3.23 3.16 2ktaA20 TRP 9 HD1 0.18 0.01 0.00 -0.04 7.22 7.37 2ktaA20 TRP 9 HE1 0.52 0.05 -0.01 -0.04 10.20 10.72 2ktaA20 TRP 9 HE3 -0.06 -0.05 -0.00 -0.04 7.59 7.44 2ktaA20 TRP 9 HZ2 0.27 0.05 -0.05 -0.04 7.44 7.67 2ktaA20 TRP 9 HZ3 0.25 0.03 -0.03 -0.04 7.13 7.33 2ktaA20 TRP 9 HH2 -0.03 0.08 -0.06 -0.04 7.19 7.13 2ktaA20 MET 10 H 0.17 -0.00 -0.34 -0.55 8.47 7.75 2ktaA20 MET 10 HA 0.17 0.08 0.44 -0.75 4.52 4.47 2ktaA20 MET 10 HB2 0.07 0.02 0.12 -0.04 2.15 2.33 2ktaA20 MET 10 HB3 0.07 0.07 -0.02 -0.04 2.03 2.11 2ktaA20 MET 10 HG2 0.05 0.07 0.05 -0.04 2.63 2.76 2ktaA20 MET 10 HG3 0.06 0.04 0.05 -0.04 2.56 2.66 2ktaA20 MET 10 HE3 0.05 0.01 -0.19 -0.04 2.10 1.93 2ktaA20 LYS 11 H 0.02 0.44 -0.33 -0.55 8.42 7.99 2ktaA20 LYS 11 HA -0.02 0.08 0.51 -0.75 4.32 4.13 2ktaA20 LYS 11 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 2ktaA20 LYS 11 HB3 -0.08 0.15 0.16 -0.04 1.79 1.98 2ktaA20 LYS 11 HG2 -0.10 -0.09 -0.15 -0.04 1.46 1.09 2ktaA20 LYS 11 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 2ktaA20 LYS 11 HD2 -0.09 -0.08 -0.02 -0.04 1.69 1.45 2ktaA20 LYS 11 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 2ktaA20 LYS 11 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.76 2ktaA20 LYS 11 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 2ktaA20 ASN 12 H -0.21 0.55 -0.01 -0.55 8.53 8.31 2ktaA20 ASN 12 HA -0.45 -0.05 0.33 -0.75 4.76 3.84 2ktaA20 ASN 12 HB2 -1.05 -0.01 0.22 -0.04 2.88 2.01 2ktaA20 ASN 12 HB3 -1.59 -0.01 -0.03 -0.04 2.79 1.12 2ktaA20 ASN 12 HD21 -1.08 -0.09 -0.16 -0.04 7.03 5.65 2ktaA20 ASN 12 HD22 -0.28 -0.01 -0.09 -0.04 7.74 7.32 2ktaA20 TYR 13 H 0.01 0.70 -0.24 -0.55 8.29 8.22 2ktaA20 TYR 13 HA -0.03 -0.00 0.26 -0.75 4.56 4.03 2ktaA20 TYR 13 HB2 0.45 0.07 0.11 -0.04 3.06 3.65 2ktaA20 TYR 13 HB3 0.11 0.09 0.10 -0.04 2.98 3.24 2ktaA20 TYR 13 HD2 0.29 -0.00 -0.03 -0.04 7.15 7.36 2ktaA20 TYR 13 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 2ktaA20 GLU 14 H 0.03 0.35 -0.25 -0.55 8.60 8.18 2ktaA20 GLU 14 HA -0.15 0.06 0.35 -0.75 4.29 3.79 2ktaA20 GLU 14 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 2ktaA20 GLU 14 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 2ktaA20 GLU 14 HG2 -0.03 0.25 0.20 -0.04 2.34 2.72 2ktaA20 GLU 14 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 2ktaA20 GLU 15 H -0.14 0.37 -0.19 -0.55 8.60 8.10 2ktaA20 GLU 15 HA -0.06 0.09 0.57 -0.75 4.29 4.14 2ktaA20 GLU 15 HB2 -0.24 0.05 0.13 -0.04 2.09 1.99 2ktaA20 GLU 15 HB3 -0.16 -0.06 0.04 -0.04 1.99 1.78 2ktaA20 GLU 15 HG2 -0.08 0.02 0.01 -0.04 2.34 2.25 2ktaA20 GLU 15 HG3 -0.12 0.26 0.06 -0.04 2.34 2.50 2ktaA20 LEU 16 H -0.23 0.77 -0.02 -0.55 8.37 8.34 2ktaA20 LEU 16 HA -0.08 -0.04 0.31 -0.75 4.35 3.79 2ktaA20 LEU 16 HB2 -0.42 -0.02 0.02 -0.04 1.64 1.18 2ktaA20 LEU 16 HB3 -0.19 0.10 0.14 -0.04 1.64 1.64 2ktaA20 LEU 16 HG 0.02 0.04 -0.32 -0.04 1.64 1.34 2ktaA20 LEU 16 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 2ktaA20 LEU 16 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2ktaA20 LYS 17 H -0.19 0.60 -0.06 -0.55 8.42 8.21 2ktaA20 LYS 17 HA -0.04 0.05 0.35 -0.75 4.32 3.92 2ktaA20 LYS 17 HB2 -0.18 0.03 0.10 -0.04 1.87 1.78 2ktaA20 LYS 17 HB3 -0.12 0.02 -0.01 -0.04 1.79 1.64 2ktaA20 LYS 17 HG2 -0.33 -0.03 0.03 -0.04 1.46 1.09 2ktaA20 LYS 17 HG3 -0.61 0.25 0.14 -0.04 1.46 1.20 2ktaA20 LYS 17 HD2 -1.38 -0.07 -0.07 -0.04 1.69 0.13 2ktaA20 LYS 17 HD3 -0.38 -0.00 -0.02 -0.04 1.68 1.23 2ktaA20 LYS 17 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 2ktaA20 LYS 17 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.79 2ktaA20 SER 18 H -0.05 0.29 -0.29 -0.55 8.46 7.86 2ktaA20 SER 18 HA -0.00 0.05 0.39 -0.75 4.49 4.17 2ktaA20 SER 18 HB2 0.03 0.08 0.15 -0.04 3.95 4.16 2ktaA20 SER 18 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2ktaA20 PHE 19 H 0.16 0.58 -0.18 -0.55 8.34 8.35 2ktaA20 PHE 19 HA 0.17 0.02 0.38 -0.75 4.62 4.44 2ktaA20 PHE 19 HB2 -0.11 0.13 0.08 -0.04 3.15 3.22 2ktaA20 PHE 19 HB3 0.06 -0.00 0.04 -0.04 3.06 3.13 2ktaA20 PHE 19 HD2 0.04 -0.01 -0.21 -0.04 7.28 7.06 2ktaA20 PHE 19 HE2 -0.23 0.09 -0.03 -0.04 7.38 7.17 2ktaA20 PHE 19 HZ -0.56 0.05 0.02 -0.04 7.32 6.79 2ktaA20 VAL 20 H 0.29 0.79 -0.00 -0.55 8.24 8.77 2ktaA20 VAL 20 HA 0.26 -0.13 0.15 -0.75 4.13 3.65 2ktaA20 VAL 20 HB 0.15 0.10 -0.03 -0.04 2.12 2.29 2ktaA20 VAL 20 HG13 0.13 0.09 -0.46 -0.04 0.97 0.68 2ktaA20 VAL 20 HG23 0.40 -0.01 -0.15 -0.04 0.95 1.14 2ktaA20 ARG 21 H 0.07 0.42 -0.42 -0.55 8.46 7.98 2ktaA20 ARG 21 HA 0.00 0.11 0.39 -0.75 4.34 4.09 2ktaA20 ARG 21 HB2 -0.00 0.11 0.14 -0.04 1.90 2.11 2ktaA20 ARG 21 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 2ktaA20 ARG 21 HG2 -0.03 0.02 0.13 -0.04 1.67 1.75 2ktaA20 ARG 21 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.55 2ktaA20 ARG 21 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2ktaA20 ARG 21 HD3 -0.05 0.06 -0.31 -0.04 3.22 2.87 2ktaA20 LYS 22 H -0.01 0.24 -0.47 -0.55 8.42 7.62 2ktaA20 LYS 22 HA -0.16 0.16 0.90 -0.75 4.32 4.47 2ktaA20 LYS 22 HB2 -0.17 -0.01 0.04 -0.04 1.87 1.69 2ktaA20 LYS 22 HB3 -0.32 -0.00 0.20 -0.04 1.79 1.63 2ktaA20 LYS 22 HG2 -0.70 0.00 -0.13 -0.04 1.46 0.59 2ktaA20 LYS 22 HG3 -0.28 -0.01 0.06 -0.04 1.46 1.18 2ktaA20 LYS 22 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.43 2ktaA20 LYS 22 HD3 -0.54 -0.02 0.00 -0.04 1.68 1.08 2ktaA20 LYS 22 HE2 -0.20 -0.04 0.00 -0.04 2.99 2.70 2ktaA20 LYS 22 HE3 -0.44 0.00 -0.01 -0.04 2.99 2.50 2ktaA20 TYR 23 H 0.02 0.75 0.30 -0.55 8.29 8.82 2ktaA20 TYR 23 HA -0.11 0.10 0.59 -0.75 4.56 4.39 2ktaA20 TYR 23 HB2 -0.15 -0.00 0.05 -0.04 3.06 2.92 2ktaA20 TYR 23 HB3 -0.02 0.05 0.19 -0.04 2.98 3.16 2ktaA20 TYR 23 HD2 -0.53 0.09 0.13 -0.04 7.15 6.79 2ktaA20 TYR 23 HE2 -0.33 -0.02 0.02 -0.04 6.85 6.48 2ktaA20 ARG 24 H 0.08 0.22 -0.10 -0.55 8.46 8.10 2ktaA20 ARG 24 HA 0.02 0.33 0.38 -0.75 4.34 4.32 2ktaA20 ARG 24 HB2 -0.04 0.22 0.08 -0.04 1.90 2.11 2ktaA20 ARG 24 HB3 -0.11 -0.11 0.20 -0.04 1.80 1.74 2ktaA20 ARG 24 HG2 -0.04 0.03 -0.26 -0.04 1.67 1.36 2ktaA20 ARG 24 HG3 -0.06 -0.11 -0.00 -0.04 1.67 1.46 2ktaA20 ARG 24 HD2 -0.05 0.23 0.18 -0.04 3.22 3.54 2ktaA20 ARG 24 HD3 -0.02 0.36 0.08 -0.04 3.22 3.60 2ktaA20 ARG 25 H 0.19 0.27 -0.92 -0.55 8.46 7.44 2ktaA20 ARG 25 HA 0.11 -0.02 0.24 -0.75 4.34 3.91 2ktaA20 ARG 25 HB2 -0.87 -0.13 0.05 -0.04 1.90 0.91 2ktaA20 ARG 25 HB3 -1.07 0.25 0.13 -0.04 1.80 1.07 2ktaA20 ARG 25 HG2 -0.21 0.07 -0.25 -0.04 1.67 1.23 2ktaA20 ARG 25 HG3 -0.16 -0.06 -0.31 -0.04 1.67 1.10 2ktaA20 ARG 25 HD2 -0.43 -0.05 -0.08 -0.04 3.22 2.62 2ktaA20 ARG 25 HD3 -0.50 0.12 -0.02 -0.04 3.22 2.78 2ktaA20 PHE 26 H -0.35 0.18 -0.07 -0.55 8.34 7.54 2ktaA20 PHE 26 HA 0.10 0.26 0.69 -0.75 4.62 4.91 2ktaA20 PHE 26 HB2 -0.22 -0.10 -0.07 -0.04 3.15 2.72 2ktaA20 PHE 26 HB3 -0.34 0.12 -0.13 -0.04 3.06 2.67 2ktaA20 PHE 26 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 2ktaA20 PHE 26 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 2ktaA20 PHE 26 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.25 2ktaA20 PRO 27 HA -0.07 0.12 0.59 -0.51 4.44 4.58 2ktaA20 PRO 27 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2ktaA20 PRO 27 HB3 -0.06 0.05 0.05 -0.04 2.02 2.02 2ktaA20 PRO 27 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 2ktaA20 PRO 27 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 2ktaA20 PRO 27 HD2 0.08 0.18 0.03 -0.04 3.68 3.93 2ktaA20 PRO 27 HD3 -0.05 0.14 -0.21 -0.04 3.65 3.48 2ktaA20 LYS 28 H 0.07 0.14 -0.38 -0.55 8.42 7.69 2ktaA20 LYS 28 HA -0.00 0.11 0.62 -0.75 4.32 4.30 2ktaA20 LYS 28 HB2 0.02 0.06 -0.20 -0.04 1.87 1.71 2ktaA20 LYS 28 HB3 0.04 0.02 0.10 -0.04 1.79 1.92 2ktaA20 LYS 28 HG2 0.05 -0.01 -0.11 -0.04 1.46 1.35 2ktaA20 LYS 28 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 2ktaA20 LYS 28 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 2ktaA20 LYS 28 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2ktaA20 LYS 28 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2ktaA20 LYS 28 HE3 0.03 0.00 -0.06 -0.04 2.99 2.91 2ktaA20 SER 29 H 0.02 0.16 -0.07 -0.55 8.46 8.02 2ktaA20 SER 29 HA -0.02 0.23 0.72 -0.75 4.49 4.66 2ktaA20 SER 29 HB2 -0.02 0.05 -0.07 -0.04 3.95 3.87 2ktaA20 SER 29 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.83 2ktaA20 THR 30 H 0.08 0.08 0.07 -0.55 8.28 7.96 2ktaA20 THR 30 HA 0.16 0.05 0.35 -0.75 4.39 4.20 2ktaA20 THR 30 HB 0.03 0.11 0.14 -0.04 4.32 4.55 2ktaA20 THR 30 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.22 2ktaA20 GLU 31 H -0.04 0.71 -0.44 -0.55 8.60 8.28 2ktaA20 GLU 31 HA -0.02 0.16 0.55 -0.75 4.29 4.22 2ktaA20 GLU 31 HB2 -0.04 0.08 0.08 -0.04 2.09 2.17 2ktaA20 GLU 31 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.92 2ktaA20 GLU 31 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 2ktaA20 GLU 31 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 2ktaA20 GLY 32 H -0.04 0.17 0.15 -0.55 8.43 8.15 2ktaA20 GLY 32 HA2 -0.06 0.11 0.36 -0.51 4.01 3.91 2ktaA20 GLY 32 HA3 -0.12 0.06 0.38 -0.51 4.01 3.82 2ktaA20 ASN 33 H -0.11 0.20 0.16 -0.55 8.53 8.23 2ktaA20 ASN 33 HA -0.04 0.16 0.54 -0.75 4.76 4.67 2ktaA20 ASN 33 HB2 -0.09 0.05 0.12 -0.04 2.88 2.92 2ktaA20 ASN 33 HB3 -0.17 0.00 -0.00 -0.04 2.79 2.58 2ktaA20 ASN 33 HD21 -0.15 -0.04 -0.08 -0.04 7.03 6.72 2ktaA20 ASN 33 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 2ktaA20 LEU 34 H -0.25 0.08 -0.12 -0.55 8.37 7.53 2ktaA20 LEU 34 HA -0.19 0.05 0.41 -0.75 4.35 3.86 2ktaA20 LEU 34 HB2 -0.69 0.10 0.03 -0.04 1.64 1.04 2ktaA20 LEU 34 HB3 -1.53 0.05 -0.05 -0.04 1.64 0.06 2ktaA20 LEU 34 HG -0.43 -0.08 0.02 -0.04 1.64 1.10 2ktaA20 LEU 34 HD13 -0.78 0.02 -0.19 -0.04 0.93 -0.06 2ktaA20 LEU 34 HD23 -0.57 0.02 -0.02 -0.04 0.89 0.28 2ktaA20 GLY 35 H -0.19 0.53 -0.31 -0.55 8.43 7.91 2ktaA20 GLY 35 HA2 0.01 -0.15 0.27 -0.51 4.01 3.63 2ktaA20 GLY 35 HA3 0.01 0.21 -0.30 -0.51 4.01 3.42 2ktaA20 GLY 36 H 0.04 0.27 -0.51 -0.55 8.43 7.69 2ktaA20 GLY 36 HA2 0.15 0.10 0.52 -0.51 4.01 4.27 2ktaA20 GLY 36 HA3 0.07 0.07 0.24 -0.51 4.01 3.88 2ktaA20 TRP 37 H 0.20 0.55 -0.08 -0.55 7.97 8.10 2ktaA20 TRP 37 HA -0.02 0.00 0.43 -0.75 4.62 4.28 2ktaA20 TRP 37 HB2 -0.15 0.10 0.11 -0.04 3.23 3.24 2ktaA20 TRP 37 HB3 -0.03 0.05 0.15 -0.04 3.23 3.36 2ktaA20 TRP 37 HD1 -0.16 -0.01 -0.01 -0.04 7.22 7.01 2ktaA20 TRP 37 HE1 -0.08 -0.03 -0.03 -0.04 10.20 10.03 2ktaA20 TRP 37 HE3 0.20 0.04 -0.13 -0.04 7.59 7.66 2ktaA20 TRP 37 HZ2 0.52 -0.02 -0.05 -0.04 7.44 7.84 2ktaA20 TRP 37 HZ3 -0.25 0.05 -0.08 -0.04 7.13 6.80 2ktaA20 TRP 37 HH2 0.11 0.04 -0.09 -0.04 7.19 7.21 2ktaA20 CYS 38 H 0.34 0.73 -0.12 -0.55 8.50 8.90 2ktaA20 CYS 38 HA -0.06 0.02 0.35 -0.75 4.58 4.13 2ktaA20 CYS 38 HB2 0.56 0.01 0.10 -0.04 2.97 3.60 2ktaA20 CYS 38 HB3 0.05 0.02 0.11 -0.04 2.97 3.11 2ktaA20 HIS 39 H 0.08 0.34 -0.25 -0.55 8.41 8.03 2ktaA20 HIS 39 HA -0.01 0.04 0.31 -0.75 4.63 4.22 2ktaA20 HIS 39 HB2 0.01 0.08 0.21 -0.04 3.26 3.52 2ktaA20 HIS 39 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 2ktaA20 HIS 39 HD2 0.00 -0.00 0.05 -0.04 6.97 6.98 2ktaA20 HIS 39 HE1 0.01 -0.13 0.06 -0.04 7.75 7.65 2ktaA20 THR 40 H 0.01 0.53 -0.26 -0.55 8.28 8.01 2ktaA20 THR 40 HA -0.01 0.08 0.58 -0.75 4.39 4.27 2ktaA20 THR 40 HB -0.09 0.03 0.11 -0.04 4.32 4.33 2ktaA20 THR 40 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.14 2ktaA20 GLN 41 H -0.30 0.68 -0.03 -0.55 8.47 8.28 2ktaA20 GLN 41 HA -0.26 -0.04 0.39 -0.75 4.36 3.69 2ktaA20 GLN 41 HB2 -0.96 0.39 0.16 -0.04 2.15 1.70 2ktaA20 GLN 41 HB3 -0.57 -0.01 -0.03 -0.04 2.02 1.37 2ktaA20 GLN 41 HG2 -1.65 -0.02 -0.02 -0.04 2.40 0.67 2ktaA20 GLN 41 HG3 -0.41 -0.07 0.05 -0.04 2.39 1.92 2ktaA20 GLN 41 HE21 -1.05 0.62 0.21 -0.04 6.97 6.71 2ktaA20 GLN 41 HE22 -0.39 -0.07 0.01 -0.04 7.69 7.20 2ktaA20 ARG 42 H -0.13 0.41 -0.41 -0.55 8.46 7.77 2ktaA20 ARG 42 HA -0.04 0.04 0.47 -0.75 4.34 4.05 2ktaA20 ARG 42 HB2 -0.02 0.13 0.09 -0.04 1.90 2.05 2ktaA20 ARG 42 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 2ktaA20 ARG 42 HG2 -0.08 0.47 0.14 -0.04 1.67 2.16 2ktaA20 ARG 42 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 2ktaA20 ARG 42 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2ktaA20 ARG 42 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 2ktaA20 LYS 43 H -0.05 0.35 -0.25 -0.55 8.42 7.92 2ktaA20 LYS 43 HA -0.02 0.08 0.39 -0.75 4.32 4.02 2ktaA20 LYS 43 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 2ktaA20 LYS 43 HB3 -0.03 0.14 0.16 -0.04 1.79 2.03 2ktaA20 LYS 43 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.43 2ktaA20 LYS 43 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2ktaA20 LYS 43 HD2 -0.02 0.02 -0.33 -0.04 1.69 1.32 2ktaA20 LYS 43 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.48 2ktaA20 LYS 43 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2ktaA20 LYS 43 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2ktaA20 MET 44 H -0.06 0.30 -0.13 -0.55 8.47 8.04 2ktaA20 MET 44 HA -0.02 0.05 0.30 -0.75 4.52 4.10 2ktaA20 MET 44 HB2 -0.08 0.08 0.06 -0.04 2.15 2.17 2ktaA20 MET 44 HB3 -0.02 -0.02 -0.08 -0.04 2.03 1.86 2ktaA20 MET 44 HG2 -0.09 0.22 0.06 -0.04 2.63 2.79 2ktaA20 MET 44 HG3 -0.05 -0.03 -0.04 -0.04 2.56 2.40 2ktaA20 MET 44 HE3 -0.02 0.04 -0.00 -0.04 2.10 2.07 2ktaA20 ARG 45 H -0.05 0.58 -0.29 -0.55 8.46 8.14 2ktaA20 ARG 45 HA -0.03 -0.02 0.48 -0.75 4.34 4.02 2ktaA20 ARG 45 HB2 -0.02 0.09 0.13 -0.04 1.90 2.07 2ktaA20 ARG 45 HB3 0.00 0.11 0.16 -0.04 1.80 2.03 2ktaA20 ARG 45 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 2ktaA20 ARG 45 HG3 0.10 0.00 -0.01 -0.04 1.67 1.73 2ktaA20 ARG 45 HD2 -0.03 -0.01 -0.28 -0.04 3.22 2.86 2ktaA20 ARG 45 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 2ktaA20 LYS 46 H -0.02 0.49 -0.05 -0.55 8.42 8.29 2ktaA20 LYS 46 HA -0.01 0.07 0.40 -0.75 4.32 4.02 2ktaA20 LYS 46 HB2 0.00 0.05 0.15 -0.04 1.87 2.03 2ktaA20 LYS 46 HB3 -0.01 0.02 0.11 -0.04 1.79 1.88 2ktaA20 LYS 46 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 2ktaA20 LYS 46 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2ktaA20 LYS 46 HD2 -0.00 0.05 -0.28 -0.04 1.69 1.42 2ktaA20 LYS 46 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2ktaA20 LYS 46 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2ktaA20 LYS 46 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 2ktaA20 GLN 47 H -0.02 0.49 -0.23 -0.55 8.47 8.17 2ktaA20 GLN 47 HA -0.01 0.04 0.44 -0.75 4.36 4.08 2ktaA20 GLN 47 HB2 -0.01 0.27 0.12 -0.04 2.15 2.48 2ktaA20 GLN 47 HB3 -0.01 -0.10 -0.05 -0.04 2.02 1.82 2ktaA20 GLN 47 HG2 -0.01 -0.06 -0.04 -0.04 2.40 2.25 2ktaA20 GLN 47 HG3 -0.01 0.01 0.04 -0.04 2.39 2.40 2ktaA20 GLN 47 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 2ktaA20 GLN 47 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 2ktaA20 GLY 48 H -0.02 0.20 -0.58 -0.55 8.43 7.49 2ktaA20 GLY 48 HA2 -0.03 0.05 0.33 -0.51 4.01 3.86 2ktaA20 GLY 48 HA3 -0.02 0.09 0.55 -0.51 4.01 4.12 2ktaA20 LYS 49 H -0.02 0.51 0.15 -0.55 8.42 8.51 2ktaA20 LYS 49 HA -0.01 0.22 0.86 -0.75 4.32 4.63 2ktaA20 LYS 49 HB2 0.00 -0.06 0.10 -0.04 1.87 1.86 2ktaA20 LYS 49 HB3 -0.00 0.07 -0.10 -0.04 1.79 1.71 2ktaA20 LYS 49 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 2ktaA20 LYS 49 HG3 -0.01 -0.06 -0.11 -0.04 1.46 1.24 2ktaA20 LYS 49 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.62 2ktaA20 LYS 49 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2ktaA20 LYS 49 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 2ktaA20 LYS 49 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2ktaA20 LEU 50 H -0.01 0.20 0.06 -0.55 8.37 8.07 2ktaA20 LEU 50 HA 0.03 0.06 0.57 -0.75 4.35 4.25 2ktaA20 LEU 50 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 2ktaA20 LEU 50 HB3 0.01 0.06 -0.14 -0.04 1.64 1.53 2ktaA20 LEU 50 HG -0.04 -0.17 -0.27 -0.04 1.64 1.12 2ktaA20 LEU 50 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 2ktaA20 LEU 50 HD23 0.03 0.00 0.02 -0.04 0.89 0.91 2ktaA20 PRO 51 HA -0.01 0.13 0.57 -0.51 4.44 4.62 2ktaA20 PRO 51 HB2 -0.01 -0.19 0.03 -0.04 2.28 2.06 2ktaA20 PRO 51 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2ktaA20 PRO 51 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2ktaA20 PRO 51 HG3 0.02 0.14 0.09 -0.04 2.03 2.24 2ktaA20 PRO 51 HD2 0.12 0.04 0.20 -0.04 3.68 3.99 2ktaA20 PRO 51 HD3 0.07 0.23 0.27 -0.04 3.65 4.17 2ktaA20 ASN 52 H -0.02 0.20 0.16 -0.55 8.53 8.33 2ktaA20 ASN 52 HA -0.04 0.17 0.39 -0.75 4.76 4.52 2ktaA20 ASN 52 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.91 2ktaA20 ASN 52 HB3 -0.04 0.03 0.01 -0.04 2.79 2.75 2ktaA20 ASN 52 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 2ktaA20 ASN 52 HD22 -0.05 0.06 0.00 -0.04 7.74 7.71 2ktaA20 ASP 53 H -0.02 0.09 -0.08 -0.55 8.40 7.84 2ktaA20 ASP 53 HA -0.01 0.12 0.33 -0.75 4.63 4.32 2ktaA20 ASP 53 HB2 -0.08 -0.06 0.08 -0.04 2.71 2.61 2ktaA20 ASP 53 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.65 2ktaA20 ARG 54 H -0.03 0.10 -0.25 -0.55 8.46 7.73 2ktaA20 ARG 54 HA -0.02 0.04 0.33 -0.75 4.34 3.95 2ktaA20 ARG 54 HB2 -0.15 -0.03 0.05 -0.04 1.90 1.73 2ktaA20 ARG 54 HB3 0.13 0.15 0.03 -0.04 1.80 2.07 2ktaA20 ARG 54 HG2 0.49 0.02 -0.33 -0.04 1.67 1.81 2ktaA20 ARG 54 HG3 0.79 -0.04 -0.03 -0.04 1.67 2.34 2ktaA20 ARG 54 HD2 0.96 0.01 -0.10 -0.04 3.22 4.05 2ktaA20 ARG 54 HD3 0.89 -0.04 -0.03 -0.04 3.22 3.99 2ktaA20 ARG 55 H 0.09 0.21 -0.49 -0.55 8.46 7.73 2ktaA20 ARG 55 HA 0.49 0.03 0.34 -0.75 4.34 4.45 2ktaA20 ARG 55 HB2 -0.07 0.02 0.08 -0.04 1.90 1.88 2ktaA20 ARG 55 HB3 -0.07 0.18 0.16 -0.04 1.80 2.03 2ktaA20 ARG 55 HG2 -0.53 -0.01 -0.11 -0.04 1.67 0.97 2ktaA20 ARG 55 HG3 -1.06 -0.00 0.00 -0.04 1.67 0.56 2ktaA20 ARG 55 HD2 -0.32 -0.01 -0.02 -0.04 3.22 2.83 2ktaA20 ARG 55 HD3 -0.28 -0.00 -0.08 -0.04 3.22 2.82 2ktaA20 LEU 56 H 0.08 0.45 -0.15 -0.55 8.37 8.21 2ktaA20 LEU 56 HA 0.17 0.09 0.45 -0.75 4.35 4.30 2ktaA20 LEU 56 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 2ktaA20 LEU 56 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 2ktaA20 LEU 56 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 2ktaA20 LEU 56 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 2ktaA20 LEU 56 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2ktaA20 LEU 57 H 0.13 0.48 -0.13 -0.55 8.37 8.30 2ktaA20 LEU 57 HA 0.13 0.04 0.42 -0.75 4.35 4.19 2ktaA20 LEU 57 HB2 0.14 0.12 0.11 -0.04 1.64 1.98 2ktaA20 LEU 57 HB3 0.15 -0.04 0.02 -0.04 1.64 1.73 2ktaA20 LEU 57 HG 0.02 0.40 -0.05 -0.04 1.64 1.97 2ktaA20 LEU 57 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 2ktaA20 LEU 57 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2ktaA20 LEU 58 H 0.28 0.46 -0.33 -0.55 8.37 8.23 2ktaA20 LEU 58 HA 0.15 -0.01 0.39 -0.75 4.35 4.12 2ktaA20 LEU 58 HB2 0.37 0.23 0.12 -0.04 1.64 2.33 2ktaA20 LEU 58 HB3 -0.31 -0.04 0.04 -0.04 1.64 1.28 2ktaA20 LEU 58 HG 0.34 0.40 0.08 -0.04 1.64 2.42 2ktaA20 LEU 58 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.54 2ktaA20 LEU 58 HD23 0.15 -0.06 -0.08 -0.04 0.89 0.87 2ktaA20 ASP 59 H 0.37 0.29 -0.30 -0.55 8.40 8.21 2ktaA20 ASP 59 HA 0.24 0.17 0.35 -0.75 4.63 4.63 2ktaA20 ASP 59 HB2 0.44 -0.00 0.13 -0.04 2.71 3.23 2ktaA20 ASP 59 HB3 0.26 0.20 0.17 -0.04 2.70 3.28 2ktaA20 LYS 60 H 0.18 0.27 -0.56 -0.55 8.42 7.76 2ktaA20 LYS 60 HA 0.15 0.07 0.36 -0.75 4.32 4.15 2ktaA20 LYS 60 HB2 0.13 -0.00 0.09 -0.04 1.87 2.05 2ktaA20 LYS 60 HB3 0.13 0.16 0.14 -0.04 1.79 2.18 2ktaA20 LYS 60 HG2 0.09 0.02 0.03 -0.04 1.46 1.57 2ktaA20 LYS 60 HG3 0.10 -0.05 0.01 -0.04 1.46 1.48 2ktaA20 LYS 60 HD2 0.08 -0.05 -0.03 -0.04 1.69 1.65 2ktaA20 LYS 60 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.70 2ktaA20 LYS 60 HE2 0.10 -0.07 -0.09 -0.04 2.99 2.90 2ktaA20 LYS 60 HE3 0.10 0.13 -0.45 -0.04 2.99 2.73 2ktaA20 ILE 61 H 0.13 0.29 -0.10 -0.55 8.25 8.02 2ktaA20 ILE 61 HA 0.05 0.11 0.63 -0.75 4.18 4.21 2ktaA20 ILE 61 HB 0.06 0.01 0.03 -0.04 1.89 1.96 2ktaA20 ILE 61 HG12 0.14 0.13 0.17 -0.04 1.49 1.89 2ktaA20 ILE 61 HG13 0.14 0.08 -0.01 -0.04 1.21 1.38 2ktaA20 ILE 61 HG23 0.04 -0.02 0.01 -0.04 0.93 0.91 2ktaA20 ILE 61 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.78 2ktaA20 GLY 62 H 0.10 0.15 -0.52 -0.55 8.43 7.61 2ktaA20 GLY 62 HA2 -0.01 0.05 0.16 -0.51 4.01 3.70 2ktaA20 GLY 62 HA3 -0.01 0.19 0.74 -0.51 4.01 4.42 2ktaA20 PHE 63 H 0.15 0.47 0.08 -0.55 8.34 8.49 2ktaA20 PHE 63 HA -0.14 0.54 0.78 -0.75 4.62 5.04 2ktaA20 PHE 63 HB2 -0.09 -0.07 0.05 -0.04 3.15 2.99 2ktaA20 PHE 63 HB3 -0.22 -0.14 -0.03 -0.04 3.06 2.62 2ktaA20 PHE 63 HD2 -0.88 -0.03 -0.22 -0.04 7.28 6.11 2ktaA20 PHE 63 HE2 -1.22 -0.11 -0.08 -0.04 7.38 5.93 2ktaA20 PHE 63 HZ -0.54 -0.03 -0.08 -0.04 7.32 6.64 2ktaA20 VAL 64 H -0.44 0.36 0.25 -0.55 8.24 7.86 2ktaA20 VAL 64 HA -0.12 0.07 0.46 -0.75 4.13 3.78 2ktaA20 VAL 64 HB -0.12 0.15 0.11 -0.04 2.12 2.21 2ktaA20 VAL 64 HG13 -0.24 0.01 0.06 -0.04 0.97 0.75 2ktaA20 VAL 64 HG23 -0.01 -0.12 0.02 -0.04 0.95 0.81 2ktaA20 TRP 65 H 0.07 0.21 0.17 -0.55 7.97 7.88 2ktaA20 TRP 65 HA 0.03 0.14 0.68 -0.75 4.62 4.72 2ktaA20 TRP 65 HB2 -0.14 0.03 0.09 -0.04 3.23 3.17 2ktaA20 TRP 65 HB3 0.04 -0.04 0.15 -0.04 3.23 3.34 2ktaA20 TRP 65 HD1 -0.02 -0.00 0.03 -0.04 7.22 7.19 2ktaA20 TRP 65 HE1 0.12 0.11 0.06 -0.04 10.20 10.46 2ktaA20 TRP 65 HE3 0.13 0.00 -0.00 -0.04 7.59 7.69 2ktaA20 TRP 65 HZ2 0.03 -0.01 0.09 -0.04 7.44 7.51 2ktaA20 TRP 65 HZ3 0.08 -0.03 -0.04 -0.04 7.13 7.10 2ktaA20 TRP 65 HH2 -0.02 -0.06 -0.05 -0.04 7.19 7.02 2ktaA20 SER 66 H 0.01 -0.02 -0.56 -0.55 8.46 7.34 2ktaA20 SER 66 HA 0.06 0.04 0.25 -0.75 4.49 4.08 2ktaA20 SER 66 HB2 0.04 0.02 -0.19 -0.04 3.95 3.78 2ktaA20 SER 66 HB3 0.12 0.20 0.10 -0.04 3.93 4.30 2ktaA20 LEU 67 H 0.10 0.04 0.11 -0.55 8.37 8.08 2ktaA20 LEU 67 HA 0.09 0.01 0.32 -0.75 4.35 4.00 2ktaA20 LEU 67 HB2 0.15 0.03 -0.17 -0.04 1.64 1.61 2ktaA20 LEU 67 HB3 0.28 0.23 -0.01 -0.04 1.64 2.10 2ktaA20 LEU 67 HG 0.03 -0.23 0.09 -0.04 1.64 1.48 2ktaA20 LEU 67 HD13 0.04 0.01 0.05 -0.04 0.93 1.00 2ktaA20 LEU 67 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2ktaA20 GLU 68 H 0.04 0.13 0.05 -0.55 8.60 8.28 2ktaA20 GLU 68 HA 0.09 0.14 0.53 -0.75 4.29 4.30 2ktaA20 GLU 68 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 2ktaA20 GLU 68 HB3 -0.00 0.00 0.21 -0.04 1.99 2.17 2ktaA20 GLU 68 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.25 2ktaA20 GLU 68 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 2ktaA20 HIS 69 H 0.23 0.54 -0.09 -0.55 8.41 8.54 2ktaA20 HIS 69 HA 0.11 0.14 0.86 -0.75 4.63 4.99 2ktaA20 HIS 69 HB2 0.14 0.06 0.09 -0.04 3.26 3.51 2ktaA20 HIS 69 HB3 0.16 -0.02 -0.00 -0.04 3.20 3.29 2ktaA20 HIS 69 HD2 0.11 -0.01 -0.05 -0.04 6.97 6.98 2ktaA20 HIS 69 HE1 0.08 -0.01 -0.09 -0.04 7.75 7.69 2ktaA20 HIS 70 H 0.17 0.25 -0.14 -0.55 8.41 8.15 2ktaA20 HIS 70 HA 0.12 0.08 0.57 -0.75 4.63 4.64 2ktaA20 HIS 70 HB2 0.04 -0.01 0.02 -0.04 3.26 3.28 2ktaA20 HIS 70 HB3 0.04 -0.01 0.13 -0.04 3.20 3.32 2ktaA20 HIS 70 HD2 0.06 -0.00 -0.04 -0.04 6.97 6.95 2ktaA20 HIS 70 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.69 2ktaA20 HIS 71 H 0.05 0.21 0.16 -0.55 8.41 8.29 2ktaA20 HIS 71 HA 0.08 0.05 0.37 -0.75 4.63 4.37 2ktaA20 HIS 71 HB2 0.06 0.07 0.07 -0.04 3.26 3.42 2ktaA20 HIS 71 HB3 -0.00 -0.03 0.15 -0.04 3.20 3.27 2ktaA20 HIS 71 HD2 0.06 -0.07 -0.40 -0.04 6.97 6.52 2ktaA20 HIS 71 HE1 0.11 0.06 -0.04 -0.04 7.75 7.84 2ktaA20 HIS 72 H 0.00 0.19 0.21 -0.55 8.41 8.27 2ktaA20 HIS 72 HA -0.07 0.06 0.66 -0.75 4.63 4.53 2ktaA20 HIS 72 HB2 0.00 0.02 0.05 -0.04 3.26 3.29 2ktaA20 HIS 72 HB3 -0.05 -0.02 0.09 -0.04 3.20 3.18 2ktaA20 HIS 72 HD2 -0.07 -0.03 0.03 -0.04 6.97 6.85 2ktaA20 HIS 72 HE1 -0.07 -0.06 0.00 -0.04 7.75 7.57 2ktaA20 HIS 73 H -0.41 0.10 0.16 -0.55 8.41 7.71 2ktaA20 HIS 73 HA 0.03 0.14 0.57 -0.75 4.63 4.61 2ktaA20 HIS 73 HB2 -0.07 -0.03 0.06 -0.04 3.26 3.18 2ktaA20 HIS 73 HB3 -0.04 0.06 0.08 -0.04 3.20 3.25 2ktaA20 HIS 73 HD2 -0.05 0.04 0.06 -0.04 6.97 6.97 2ktaA20 HIS 73 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 2ktaA20 HIS 74 H -0.05 0.20 0.07 -0.55 8.41 8.08 2ktaA20 HIS 74 HA 0.01 0.17 0.43 -0.75 4.63 4.49 2ktaA20 HIS 74 HB2 0.03 -0.02 0.04 -0.04 3.26 3.28 2ktaA20 HIS 74 HB3 0.01 0.11 -0.20 -0.04 3.20 3.08 2ktaA20 HIS 74 HD2 -0.00 0.26 -0.05 -0.04 6.97 7.13 2ktaA20 HIS 74 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72