============================================================================= 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 -8.267 2.329 0.414 -99.200 -91.000 TRP6 9 1.020 -6.375 0.920 0.486 -99.200 -91.000 TYR 13 0.840 -6.964 -2.897 4.449 -99.200 -91.000 PHE 19 1.000 1.318 -11.713 -2.541 -99.200 -91.000 TYR 23 0.840 5.237 -14.884 -0.781 -99.200 -91.000 PHE 26 1.000 2.525 -5.344 -4.336 -99.200 -91.000 TRP 37 1.040 -3.220 0.505 -3.833 -99.200 -91.000 TRP6 37 1.020 -1.777 0.394 -1.971 -99.200 -91.000 HIS 39 0.900 3.690 -0.149 -11.806 -99.200 -91.000 PHE 63 1.000 4.823 -2.701 1.329 -99.200 -91.000 TRP 65 1.040 6.414 1.343 4.454 -99.200 -91.000 TRP6 65 1.020 5.572 2.474 2.560 -99.200 -91.000 HIS 69 0.900 15.058 1.682 10.897 -99.200 -91.000 HIS 70 0.900 17.392 9.568 8.535 -99.200 -91.000 HIS 71 0.900 24.159 7.320 7.353 -99.200 -91.000 HIS 72 0.900 23.620 8.692 16.158 -99.200 -91.000 HIS 73 0.900 30.810 11.093 12.461 -99.200 -91.000 HIS 74 0.900 31.581 7.441 18.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA4 MET 1 HA 0.01 0.00 0.18 -0.75 4.52 3.96 2ktaA4 MET 1 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 2ktaA4 MET 1 HB3 0.01 -0.00 -0.06 -0.04 2.03 1.94 2ktaA4 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 2ktaA4 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 2ktaA4 MET 1 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 2ktaA4 ASN 2 H 0.01 0.20 0.01 -0.55 8.53 8.21 2ktaA4 ASN 2 HA 0.01 0.06 0.53 -0.75 4.76 4.61 2ktaA4 ASN 2 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 2ktaA4 ASN 2 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 2ktaA4 ASN 2 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2ktaA4 ASN 2 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 2ktaA4 GLN 3 H 0.01 0.60 0.01 -0.55 8.47 8.55 2ktaA4 GLN 3 HA 0.02 -0.07 0.34 -0.75 4.36 3.89 2ktaA4 GLN 3 HB2 0.02 0.19 -0.01 -0.04 2.15 2.31 2ktaA4 GLN 3 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 2ktaA4 GLN 3 HG2 0.03 -0.07 -0.03 -0.04 2.40 2.29 2ktaA4 GLN 3 HG3 0.03 -0.06 0.07 -0.04 2.39 2.40 2ktaA4 GLN 3 HE21 0.04 0.04 0.01 -0.04 6.97 7.01 2ktaA4 GLN 3 HE22 0.04 -0.12 0.01 -0.04 7.69 7.58 2ktaA4 ASN 4 H 0.02 0.08 0.13 -0.55 8.53 8.21 2ktaA4 ASN 4 HA 0.02 0.27 0.90 -0.75 4.76 5.20 2ktaA4 ASN 4 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 2ktaA4 ASN 4 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 2ktaA4 ASN 4 HD21 0.01 0.04 -0.10 -0.04 7.03 6.93 2ktaA4 ASN 4 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.62 2ktaA4 LEU 5 H 0.02 -0.09 0.09 -0.55 8.37 7.84 2ktaA4 LEU 5 HA 0.01 0.18 0.59 -0.75 4.35 4.37 2ktaA4 LEU 5 HB2 0.02 -0.12 0.07 -0.04 1.64 1.57 2ktaA4 LEU 5 HB3 0.01 0.11 0.01 -0.04 1.64 1.74 2ktaA4 LEU 5 HG 0.01 -0.11 0.04 -0.04 1.64 1.54 2ktaA4 LEU 5 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2ktaA4 LEU 5 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2ktaA4 GLN 6 H 0.03 -0.08 -0.16 -0.55 8.47 7.71 2ktaA4 GLN 6 HA 0.04 -0.07 0.31 -0.75 4.36 3.89 2ktaA4 GLN 6 HB2 0.02 0.35 0.05 -0.04 2.15 2.53 2ktaA4 GLN 6 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 2ktaA4 GLN 6 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 2ktaA4 GLN 6 HG3 0.02 0.03 -0.39 -0.04 2.39 2.02 2ktaA4 GLN 6 HE21 0.02 0.03 -0.04 -0.04 6.97 6.93 2ktaA4 GLN 6 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2ktaA4 GLY 7 H 0.07 0.14 0.13 -0.55 8.43 8.23 2ktaA4 GLY 7 HA2 0.11 -0.00 0.36 -0.51 4.01 3.96 2ktaA4 GLY 7 HA3 0.04 0.24 0.33 -0.51 4.01 4.10 2ktaA4 GLU 8 H 0.11 0.10 -0.11 -0.55 8.60 8.15 2ktaA4 GLU 8 HA 0.06 0.18 0.41 -0.75 4.29 4.18 2ktaA4 GLU 8 HB2 0.08 0.01 0.03 -0.04 2.09 2.17 2ktaA4 GLU 8 HB3 0.14 0.03 0.01 -0.04 1.99 2.14 2ktaA4 GLU 8 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 2ktaA4 GLU 8 HG3 0.07 0.06 0.00 -0.04 2.34 2.43 2ktaA4 TRP 9 H 0.31 0.05 -0.22 -0.55 7.97 7.57 2ktaA4 TRP 9 HA 0.10 0.11 0.47 -0.75 4.62 4.55 2ktaA4 TRP 9 HB2 0.16 0.05 0.07 -0.04 3.23 3.47 2ktaA4 TRP 9 HB3 0.08 -0.06 0.07 -0.04 3.23 3.28 2ktaA4 TRP 9 HD1 0.06 -0.00 -0.05 -0.04 7.22 7.19 2ktaA4 TRP 9 HE1 0.08 0.04 -0.07 -0.04 10.20 10.21 2ktaA4 TRP 9 HE3 0.13 -0.06 0.05 -0.04 7.59 7.67 2ktaA4 TRP 9 HZ2 0.29 0.04 -0.05 -0.04 7.44 7.68 2ktaA4 TRP 9 HZ3 -0.62 0.02 -0.12 -0.04 7.13 6.37 2ktaA4 TRP 9 HH2 0.25 0.07 -0.07 -0.04 7.19 7.40 2ktaA4 MET 10 H 0.02 0.05 -0.24 -0.55 8.47 7.76 2ktaA4 MET 10 HA -0.60 0.07 0.34 -0.75 4.52 3.58 2ktaA4 MET 10 HB2 -0.09 0.18 0.10 -0.04 2.15 2.30 2ktaA4 MET 10 HB3 -0.19 0.04 0.07 -0.04 2.03 1.91 2ktaA4 MET 10 HG2 -0.02 -0.16 0.09 -0.04 2.63 2.51 2ktaA4 MET 10 HG3 -0.07 0.07 0.04 -0.04 2.56 2.55 2ktaA4 MET 10 HE3 -0.30 0.02 0.02 -0.04 2.10 1.80 2ktaA4 LYS 11 H -0.05 0.26 -0.45 -0.55 8.42 7.63 2ktaA4 LYS 11 HA -0.08 0.12 0.61 -0.75 4.32 4.22 2ktaA4 LYS 11 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 2ktaA4 LYS 11 HB3 -0.00 0.03 0.18 -0.04 1.79 1.95 2ktaA4 LYS 11 HG2 -0.04 0.01 0.04 -0.04 1.46 1.44 2ktaA4 LYS 11 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.40 2ktaA4 LYS 11 HD2 -0.05 -0.05 -0.46 -0.04 1.69 1.09 2ktaA4 LYS 11 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 2ktaA4 LYS 11 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2ktaA4 LYS 11 HE3 0.00 0.10 0.01 -0.04 2.99 3.06 2ktaA4 ASN 12 H -0.00 0.87 0.10 -0.55 8.53 8.96 2ktaA4 ASN 12 HA -0.11 -0.05 0.36 -0.75 4.76 4.21 2ktaA4 ASN 12 HB2 0.15 0.22 0.19 -0.04 2.88 3.39 2ktaA4 ASN 12 HB3 0.15 0.06 0.03 -0.04 2.79 2.99 2ktaA4 ASN 12 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 2ktaA4 ASN 12 HD22 0.03 -0.04 -0.12 -0.04 7.74 7.56 2ktaA4 TYR 13 H -0.30 0.54 -0.44 -0.55 8.29 7.54 2ktaA4 TYR 13 HA -0.52 -0.01 0.33 -0.75 4.56 3.61 2ktaA4 TYR 13 HB2 -1.20 0.08 0.07 -0.04 3.06 1.97 2ktaA4 TYR 13 HB3 -0.47 0.17 0.02 -0.04 2.98 2.66 2ktaA4 TYR 13 HD2 -0.56 -0.00 -0.09 -0.04 7.15 6.46 2ktaA4 TYR 13 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2ktaA4 GLU 14 H -0.12 0.47 -0.36 -0.55 8.60 8.05 2ktaA4 GLU 14 HA -0.09 0.05 0.33 -0.75 4.29 3.83 2ktaA4 GLU 14 HB2 -0.08 0.15 0.17 -0.04 2.09 2.29 2ktaA4 GLU 14 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 2ktaA4 GLU 14 HG2 -0.05 0.11 0.14 -0.04 2.34 2.50 2ktaA4 GLU 14 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 2ktaA4 GLU 15 H -0.15 0.28 -0.14 -0.55 8.60 8.03 2ktaA4 GLU 15 HA -0.09 0.06 0.44 -0.75 4.29 3.94 2ktaA4 GLU 15 HB2 -0.21 0.14 0.16 -0.04 2.09 2.13 2ktaA4 GLU 15 HB3 -0.20 -0.03 0.02 -0.04 1.99 1.73 2ktaA4 GLU 15 HG2 -0.12 -0.09 0.03 -0.04 2.34 2.12 2ktaA4 GLU 15 HG3 -0.09 0.02 0.03 -0.04 2.34 2.26 2ktaA4 LEU 16 H -0.29 0.42 -0.25 -0.55 8.37 7.70 2ktaA4 LEU 16 HA -0.20 0.04 0.34 -0.75 4.35 3.78 2ktaA4 LEU 16 HB2 -0.53 -0.03 0.03 -0.04 1.64 1.07 2ktaA4 LEU 16 HB3 -0.45 0.08 0.10 -0.04 1.64 1.33 2ktaA4 LEU 16 HG -0.17 0.04 -0.19 -0.04 1.64 1.27 2ktaA4 LEU 16 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 2ktaA4 LEU 16 HD23 -0.58 -0.00 -0.09 -0.04 0.89 0.17 2ktaA4 LYS 17 H -0.38 0.73 0.06 -0.55 8.42 8.27 2ktaA4 LYS 17 HA -0.26 0.04 0.38 -0.75 4.32 3.73 2ktaA4 LYS 17 HB2 -0.71 0.04 0.12 -0.04 1.87 1.28 2ktaA4 LYS 17 HB3 -0.23 0.02 0.18 -0.04 1.79 1.72 2ktaA4 LYS 17 HG2 -0.09 0.02 -0.23 -0.04 1.46 1.12 2ktaA4 LYS 17 HG3 -0.16 0.00 0.02 -0.04 1.46 1.28 2ktaA4 LYS 17 HD2 0.08 -0.03 -0.05 -0.04 1.69 1.65 2ktaA4 LYS 17 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2ktaA4 LYS 17 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 2ktaA4 LYS 17 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2ktaA4 SER 18 H -0.10 0.45 -0.25 -0.55 8.46 8.02 2ktaA4 SER 18 HA -0.04 0.07 0.40 -0.75 4.49 4.17 2ktaA4 SER 18 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2ktaA4 SER 18 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 2ktaA4 PHE 19 H 0.10 0.31 -0.30 -0.55 8.34 7.90 2ktaA4 PHE 19 HA 0.04 0.04 0.41 -0.75 4.62 4.36 2ktaA4 PHE 19 HB2 -0.06 0.15 0.17 -0.04 3.15 3.37 2ktaA4 PHE 19 HB3 -0.01 0.00 0.08 -0.04 3.06 3.09 2ktaA4 PHE 19 HD2 0.12 0.02 -0.14 -0.04 7.28 7.23 2ktaA4 PHE 19 HE2 0.06 0.01 0.16 -0.04 7.38 7.58 2ktaA4 PHE 19 HZ -0.15 -0.11 0.08 -0.04 7.32 7.10 2ktaA4 VAL 20 H 0.15 0.76 0.01 -0.55 8.24 8.61 2ktaA4 VAL 20 HA 0.21 -0.13 0.30 -0.75 4.13 3.75 2ktaA4 VAL 20 HB 0.07 0.13 -0.02 -0.04 2.12 2.26 2ktaA4 VAL 20 HG13 0.16 0.06 -0.46 -0.04 0.97 0.70 2ktaA4 VAL 20 HG23 0.30 -0.03 -0.14 -0.04 0.95 1.04 2ktaA4 ARG 21 H -0.00 0.31 -0.42 -0.55 8.46 7.80 2ktaA4 ARG 21 HA -0.02 0.14 0.45 -0.75 4.34 4.16 2ktaA4 ARG 21 HB2 -0.03 0.06 0.17 -0.04 1.90 2.06 2ktaA4 ARG 21 HB3 -0.05 0.12 0.14 -0.04 1.80 1.97 2ktaA4 ARG 21 HG2 -0.04 0.00 0.11 -0.04 1.67 1.70 2ktaA4 ARG 21 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.56 2ktaA4 ARG 21 HD2 -0.06 -0.05 -0.03 -0.04 3.22 3.04 2ktaA4 ARG 21 HD3 -0.09 0.08 -0.49 -0.04 3.22 2.69 2ktaA4 LYS 22 H -0.12 0.24 -0.58 -0.55 8.42 7.40 2ktaA4 LYS 22 HA -0.22 0.10 0.62 -0.75 4.32 4.07 2ktaA4 LYS 22 HB2 -0.24 0.02 0.12 -0.04 1.87 1.73 2ktaA4 LYS 22 HB3 -0.44 0.03 0.28 -0.04 1.79 1.62 2ktaA4 LYS 22 HG2 -1.00 -0.01 -0.11 -0.04 1.46 0.29 2ktaA4 LYS 22 HG3 -0.37 -0.01 0.05 -0.04 1.46 1.09 2ktaA4 LYS 22 HD2 -0.20 0.00 0.03 -0.04 1.69 1.48 2ktaA4 LYS 22 HD3 -0.29 -0.03 0.04 -0.04 1.68 1.35 2ktaA4 LYS 22 HE2 -0.40 -0.01 -0.00 -0.04 2.99 2.53 2ktaA4 LYS 22 HE3 -0.22 0.01 0.01 -0.04 2.99 2.74 2ktaA4 TYR 23 H -0.16 0.55 0.27 -0.55 8.29 8.39 2ktaA4 TYR 23 HA -0.10 0.16 0.73 -0.75 4.56 4.59 2ktaA4 TYR 23 HB2 -0.19 0.20 0.23 -0.04 3.06 3.25 2ktaA4 TYR 23 HB3 -0.03 -0.08 0.17 -0.04 2.98 3.01 2ktaA4 TYR 23 HD2 -0.58 0.04 0.09 -0.04 7.15 6.66 2ktaA4 TYR 23 HE2 -0.14 -0.02 0.02 -0.04 6.85 6.67 2ktaA4 ARG 24 H 0.02 0.30 -0.07 -0.55 8.46 8.16 2ktaA4 ARG 24 HA 0.04 0.29 0.35 -0.75 4.34 4.27 2ktaA4 ARG 24 HB2 -0.05 0.12 0.15 -0.04 1.90 2.08 2ktaA4 ARG 24 HB3 -0.08 -0.05 0.27 -0.04 1.80 1.90 2ktaA4 ARG 24 HG2 -0.03 -0.03 -0.36 -0.04 1.67 1.21 2ktaA4 ARG 24 HG3 -0.03 -0.12 -0.03 -0.04 1.67 1.46 2ktaA4 ARG 24 HD2 0.01 0.29 0.15 -0.04 3.22 3.63 2ktaA4 ARG 24 HD3 -0.00 0.49 0.08 -0.04 3.22 3.75 2ktaA4 ARG 25 H 0.19 0.14 -0.73 -0.55 8.46 7.50 2ktaA4 ARG 25 HA 0.27 0.05 0.44 -0.75 4.34 4.34 2ktaA4 ARG 25 HB2 -0.07 0.10 -0.21 -0.04 1.90 1.68 2ktaA4 ARG 25 HB3 -0.11 -0.09 -0.07 -0.04 1.80 1.48 2ktaA4 ARG 25 HG2 -0.70 -0.05 0.12 -0.04 1.67 1.00 2ktaA4 ARG 25 HG3 -0.64 0.26 0.01 -0.04 1.67 1.27 2ktaA4 ARG 25 HD2 -0.25 -0.01 -0.05 -0.04 3.22 2.87 2ktaA4 ARG 25 HD3 -0.23 -0.07 -0.05 -0.04 3.22 2.83 2ktaA4 PHE 26 H -0.19 0.19 -0.04 -0.55 8.34 7.74 2ktaA4 PHE 26 HA 0.33 0.16 0.81 -0.75 4.62 5.16 2ktaA4 PHE 26 HB2 -0.27 0.36 0.08 -0.04 3.15 3.27 2ktaA4 PHE 26 HB3 -0.29 -0.02 -0.02 -0.04 3.06 2.69 2ktaA4 PHE 26 HD2 0.02 -0.00 -0.11 -0.04 7.28 7.15 2ktaA4 PHE 26 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2ktaA4 PHE 26 HZ 0.11 -0.03 -0.00 -0.04 7.32 7.36 2ktaA4 PRO 27 HA -0.08 0.13 0.42 -0.51 4.44 4.40 2ktaA4 PRO 27 HB2 -0.04 0.00 0.00 -0.04 2.28 2.20 2ktaA4 PRO 27 HB3 -0.05 0.06 0.04 -0.04 2.02 2.03 2ktaA4 PRO 27 HG2 -0.06 0.07 0.03 -0.04 2.03 2.02 2ktaA4 PRO 27 HG3 -0.03 0.09 -0.05 -0.04 2.03 1.99 2ktaA4 PRO 27 HD2 -0.02 -0.03 0.13 -0.04 3.68 3.72 2ktaA4 PRO 27 HD3 0.10 0.28 -0.41 -0.04 3.65 3.58 2ktaA4 LYS 28 H -0.01 0.07 -0.01 -0.55 8.42 7.91 2ktaA4 LYS 28 HA -0.00 0.24 0.77 -0.75 4.32 4.57 2ktaA4 LYS 28 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 2ktaA4 LYS 28 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 2ktaA4 LYS 28 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.38 2ktaA4 LYS 28 HG3 -0.04 -0.05 -0.07 -0.04 1.46 1.26 2ktaA4 LYS 28 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2ktaA4 LYS 28 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 2ktaA4 LYS 28 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2ktaA4 LYS 28 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2ktaA4 SER 29 H 0.01 0.01 -0.06 -0.55 8.46 7.88 2ktaA4 SER 29 HA -0.06 0.04 0.51 -0.75 4.49 4.23 2ktaA4 SER 29 HB2 -0.46 0.03 0.16 -0.04 3.95 3.64 2ktaA4 SER 29 HB3 -0.36 0.00 0.01 -0.04 3.93 3.54 2ktaA4 THR 30 H -0.02 0.30 0.19 -0.55 8.28 8.20 2ktaA4 THR 30 HA 0.15 0.19 0.54 -0.75 4.39 4.52 2ktaA4 THR 30 HB 0.02 -0.01 0.01 -0.04 4.32 4.31 2ktaA4 THR 30 HG23 0.07 0.04 -0.08 -0.04 1.22 1.21 2ktaA4 GLU 31 H -0.06 0.08 0.06 -0.55 8.60 8.14 2ktaA4 GLU 31 HA -0.06 0.07 0.35 -0.75 4.29 3.89 2ktaA4 GLU 31 HB2 -0.18 0.09 -0.16 -0.04 2.09 1.80 2ktaA4 GLU 31 HB3 -0.21 0.14 0.16 -0.04 1.99 2.03 2ktaA4 GLU 31 HG2 -0.13 0.11 0.04 -0.04 2.34 2.32 2ktaA4 GLU 31 HG3 -0.09 -0.30 0.11 -0.04 2.34 2.02 2ktaA4 GLY 32 H -0.04 0.17 0.14 -0.55 8.43 8.15 2ktaA4 GLY 32 HA2 0.01 0.14 0.41 -0.51 4.01 4.07 2ktaA4 GLY 32 HA3 -0.00 0.08 0.35 -0.51 4.01 3.94 2ktaA4 ASN 33 H -0.04 0.07 -0.01 -0.55 8.53 8.00 2ktaA4 ASN 33 HA 0.04 0.11 0.35 -0.75 4.76 4.51 2ktaA4 ASN 33 HB2 -0.09 -0.03 0.13 -0.04 2.88 2.86 2ktaA4 ASN 33 HB3 -0.02 0.05 0.02 -0.04 2.79 2.79 2ktaA4 ASN 33 HD21 0.03 0.00 0.01 -0.04 7.03 7.04 2ktaA4 ASN 33 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2ktaA4 LEU 34 H -0.15 0.07 -0.10 -0.55 8.37 7.65 2ktaA4 LEU 34 HA -0.12 0.02 0.33 -0.75 4.35 3.83 2ktaA4 LEU 34 HB2 -0.52 0.42 0.17 -0.04 1.64 1.66 2ktaA4 LEU 34 HB3 -1.11 0.03 0.03 -0.04 1.64 0.54 2ktaA4 LEU 34 HG -0.33 -0.16 0.01 -0.04 1.64 1.12 2ktaA4 LEU 34 HD13 -0.57 0.01 -0.12 -0.04 0.93 0.21 2ktaA4 LEU 34 HD23 -0.54 -0.00 -0.07 -0.04 0.89 0.24 2ktaA4 GLY 35 H -0.08 0.39 -0.29 -0.55 8.43 7.90 2ktaA4 GLY 35 HA2 0.04 0.05 0.43 -0.51 4.01 4.02 2ktaA4 GLY 35 HA3 -0.01 0.11 0.22 -0.51 4.01 3.82 2ktaA4 GLY 36 H 0.07 0.39 -0.31 -0.55 8.43 8.03 2ktaA4 GLY 36 HA2 0.21 0.05 0.49 -0.51 4.01 4.24 2ktaA4 GLY 36 HA3 0.12 0.09 0.30 -0.51 4.01 4.02 2ktaA4 TRP 37 H 0.24 0.48 -0.15 -0.55 7.97 8.00 2ktaA4 TRP 37 HA -0.01 -0.02 0.44 -0.75 4.62 4.28 2ktaA4 TRP 37 HB2 -0.02 0.17 0.16 -0.04 3.23 3.51 2ktaA4 TRP 37 HB3 -0.03 0.13 0.16 -0.04 3.23 3.46 2ktaA4 TRP 37 HD1 0.04 -0.03 -0.01 -0.04 7.22 7.18 2ktaA4 TRP 37 HE1 -0.31 -0.06 -0.03 -0.04 10.20 9.75 2ktaA4 TRP 37 HE3 0.02 0.07 -0.17 -0.04 7.59 7.47 2ktaA4 TRP 37 HZ2 -0.76 -0.03 -0.06 -0.04 7.44 6.56 2ktaA4 TRP 37 HZ3 -0.19 0.05 -0.09 -0.04 7.13 6.85 2ktaA4 TRP 37 HH2 -0.01 0.04 -0.09 -0.04 7.19 7.09 2ktaA4 CYS 38 H 0.32 0.74 -0.13 -0.55 8.50 8.88 2ktaA4 CYS 38 HA 0.09 -0.01 0.37 -0.75 4.58 4.27 2ktaA4 CYS 38 HB2 0.58 0.04 0.11 -0.04 2.97 3.66 2ktaA4 CYS 38 HB3 0.05 0.14 0.15 -0.04 2.97 3.27 2ktaA4 HIS 39 H -0.03 0.50 -0.18 -0.55 8.41 8.16 2ktaA4 HIS 39 HA 0.01 0.01 0.33 -0.75 4.63 4.23 2ktaA4 HIS 39 HB2 0.03 0.05 0.22 -0.04 3.26 3.52 2ktaA4 HIS 39 HB3 0.01 -0.04 0.01 -0.04 3.20 3.14 2ktaA4 HIS 39 HD2 0.02 -0.03 0.01 -0.04 6.97 6.92 2ktaA4 HIS 39 HE1 0.04 -0.06 -0.05 -0.04 7.75 7.64 2ktaA4 THR 40 H 0.03 0.60 -0.17 -0.55 8.28 8.18 2ktaA4 THR 40 HA -0.03 0.03 0.44 -0.75 4.39 4.08 2ktaA4 THR 40 HB -0.19 0.10 0.17 -0.04 4.32 4.35 2ktaA4 THR 40 HG23 -0.12 -0.03 -0.05 -0.04 1.22 0.98 2ktaA4 GLN 41 H -0.23 0.51 -0.10 -0.55 8.47 8.11 2ktaA4 GLN 41 HA -0.19 0.02 0.38 -0.75 4.36 3.81 2ktaA4 GLN 41 HB2 -0.60 0.20 0.13 -0.04 2.15 1.83 2ktaA4 GLN 41 HB3 -0.32 -0.04 0.02 -0.04 2.02 1.64 2ktaA4 GLN 41 HG2 -0.43 -0.05 0.02 -0.04 2.40 1.90 2ktaA4 GLN 41 HG3 -0.49 -0.04 -0.05 -0.04 2.39 1.77 2ktaA4 GLN 41 HE21 -1.13 0.10 0.10 -0.04 6.97 6.00 2ktaA4 GLN 41 HE22 -3.35 -0.09 -0.00 -0.04 7.69 4.20 2ktaA4 ARG 42 H -0.05 0.78 -0.02 -0.55 8.46 8.62 2ktaA4 ARG 42 HA 0.06 0.03 0.56 -0.75 4.34 4.23 2ktaA4 ARG 42 HB2 0.03 0.05 0.10 -0.04 1.90 2.04 2ktaA4 ARG 42 HB3 0.05 0.07 0.06 -0.04 1.80 1.94 2ktaA4 ARG 42 HG2 0.07 -0.03 0.07 -0.04 1.67 1.74 2ktaA4 ARG 42 HG3 0.05 0.00 -0.01 -0.04 1.67 1.67 2ktaA4 ARG 42 HD2 0.04 -0.01 -0.48 -0.04 3.22 2.73 2ktaA4 ARG 42 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.16 2ktaA4 LYS 43 H -0.01 0.36 -0.40 -0.55 8.42 7.82 2ktaA4 LYS 43 HA 0.00 0.05 0.48 -0.75 4.32 4.10 2ktaA4 LYS 43 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2ktaA4 LYS 43 HB3 -0.03 0.38 0.24 -0.04 1.79 2.34 2ktaA4 LYS 43 HG2 -0.03 -0.03 -0.28 -0.04 1.46 1.08 2ktaA4 LYS 43 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2ktaA4 LYS 43 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2ktaA4 LYS 43 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 2ktaA4 LYS 43 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2ktaA4 LYS 43 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2ktaA4 MET 44 H -0.05 0.36 -0.07 -0.55 8.47 8.16 2ktaA4 MET 44 HA -0.04 0.04 0.37 -0.75 4.52 4.14 2ktaA4 MET 44 HB2 -0.08 0.10 0.04 -0.04 2.15 2.18 2ktaA4 MET 44 HB3 -0.07 -0.04 -0.17 -0.04 2.03 1.71 2ktaA4 MET 44 HG2 -0.11 0.22 0.15 -0.04 2.63 2.85 2ktaA4 MET 44 HG3 -0.12 -0.04 -0.02 -0.04 2.56 2.34 2ktaA4 MET 44 HE3 -0.07 0.06 0.02 -0.04 2.10 2.06 2ktaA4 ARG 45 H -0.00 0.53 -0.35 -0.55 8.46 8.09 2ktaA4 ARG 45 HA -0.01 -0.04 0.49 -0.75 4.34 4.03 2ktaA4 ARG 45 HB2 0.13 0.06 0.16 -0.04 1.90 2.21 2ktaA4 ARG 45 HB3 0.09 0.19 0.18 -0.04 1.80 2.22 2ktaA4 ARG 45 HG2 0.05 -0.06 0.05 -0.04 1.67 1.68 2ktaA4 ARG 45 HG3 0.39 -0.01 0.01 -0.04 1.67 2.02 2ktaA4 ARG 45 HD2 0.10 0.03 -0.17 -0.04 3.22 3.14 2ktaA4 ARG 45 HD3 0.04 -0.00 -0.17 -0.04 3.22 3.04 2ktaA4 LYS 46 H 0.02 0.51 -0.13 -0.55 8.42 8.26 2ktaA4 LYS 46 HA 0.02 0.03 0.42 -0.75 4.32 4.04 2ktaA4 LYS 46 HB2 0.02 -0.03 0.12 -0.04 1.87 1.95 2ktaA4 LYS 46 HB3 0.01 0.09 0.26 -0.04 1.79 2.11 2ktaA4 LYS 46 HG2 0.00 0.04 -0.40 -0.04 1.46 1.07 2ktaA4 LYS 46 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 2ktaA4 LYS 46 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 2ktaA4 LYS 46 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2ktaA4 LYS 46 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 2ktaA4 LYS 46 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2ktaA4 GLN 47 H -0.01 0.75 0.04 -0.55 8.47 8.71 2ktaA4 GLN 47 HA -0.01 0.02 0.40 -0.75 4.36 4.02 2ktaA4 GLN 47 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.12 2ktaA4 GLN 47 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 2ktaA4 GLN 47 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.34 2ktaA4 GLN 47 HG3 -0.01 0.12 0.04 -0.04 2.39 2.50 2ktaA4 GLN 47 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2ktaA4 GLN 47 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 2ktaA4 GLY 48 H -0.02 0.30 -0.50 -0.55 8.43 7.66 2ktaA4 GLY 48 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 2ktaA4 GLY 48 HA3 -0.02 0.13 0.70 -0.51 4.01 4.31 2ktaA4 LYS 49 H -0.04 0.55 0.19 -0.55 8.42 8.57 2ktaA4 LYS 49 HA -0.04 0.21 0.77 -0.75 4.32 4.51 2ktaA4 LYS 49 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.86 2ktaA4 LYS 49 HB3 -0.03 0.08 -0.13 -0.04 1.79 1.67 2ktaA4 LYS 49 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 2ktaA4 LYS 49 HG3 -0.05 -0.05 -0.11 -0.04 1.46 1.21 2ktaA4 LYS 49 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 2ktaA4 LYS 49 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 2ktaA4 LYS 49 HE2 -0.06 -0.04 -0.06 -0.04 2.99 2.79 2ktaA4 LYS 49 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.91 2ktaA4 LEU 50 H -0.05 0.16 -0.01 -0.55 8.37 7.92 2ktaA4 LEU 50 HA -0.08 0.06 0.50 -0.75 4.35 4.08 2ktaA4 LEU 50 HB2 -0.07 0.05 -0.04 -0.04 1.64 1.54 2ktaA4 LEU 50 HB3 -0.08 0.02 -0.16 -0.04 1.64 1.38 2ktaA4 LEU 50 HG -0.05 -0.10 -0.19 -0.04 1.64 1.25 2ktaA4 LEU 50 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 2ktaA4 LEU 50 HD23 -0.12 -0.01 0.04 -0.04 0.89 0.76 2ktaA4 PRO 51 HA -0.04 0.13 0.56 -0.51 4.44 4.58 2ktaA4 PRO 51 HB2 -0.03 -0.30 0.08 -0.04 2.28 1.99 2ktaA4 PRO 51 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 2ktaA4 PRO 51 HG2 -0.09 0.01 0.10 -0.04 2.03 2.01 2ktaA4 PRO 51 HG3 -0.07 0.15 0.11 -0.04 2.03 2.18 2ktaA4 PRO 51 HD2 -0.09 0.03 0.21 -0.04 3.68 3.79 2ktaA4 PRO 51 HD3 -0.09 0.25 0.27 -0.04 3.65 4.04 2ktaA4 ASN 52 H -0.03 0.24 0.18 -0.55 8.53 8.37 2ktaA4 ASN 52 HA -0.07 0.15 0.41 -0.75 4.76 4.50 2ktaA4 ASN 52 HB2 -0.04 0.10 0.14 -0.04 2.88 3.04 2ktaA4 ASN 52 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 2ktaA4 ASN 52 HD21 -0.06 0.04 0.02 -0.04 7.03 6.99 2ktaA4 ASN 52 HD22 -0.06 0.03 0.00 -0.04 7.74 7.68 2ktaA4 ASP 53 H 0.01 0.10 -0.12 -0.55 8.40 7.84 2ktaA4 ASP 53 HA 0.06 0.12 0.39 -0.75 4.63 4.45 2ktaA4 ASP 53 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 2ktaA4 ASP 53 HB3 0.09 0.06 -0.04 -0.04 2.70 2.76 2ktaA4 ARG 54 H 0.03 0.06 -0.44 -0.55 8.46 7.56 2ktaA4 ARG 54 HA 0.16 0.04 0.33 -0.75 4.34 4.12 2ktaA4 ARG 54 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.85 2ktaA4 ARG 54 HB3 -0.01 0.25 0.14 -0.04 1.80 2.14 2ktaA4 ARG 54 HG2 -0.17 0.01 -0.02 -0.04 1.67 1.45 2ktaA4 ARG 54 HG3 0.09 0.05 -0.27 -0.04 1.67 1.50 2ktaA4 ARG 54 HD2 -0.15 0.01 -0.04 -0.04 3.22 3.00 2ktaA4 ARG 54 HD3 0.23 -0.03 0.03 -0.04 3.22 3.41 2ktaA4 ARG 55 H 0.03 0.52 -0.12 -0.55 8.46 8.33 2ktaA4 ARG 55 HA 0.33 0.03 0.39 -0.75 4.34 4.33 2ktaA4 ARG 55 HB2 -0.25 0.03 0.06 -0.04 1.90 1.70 2ktaA4 ARG 55 HB3 -0.14 0.13 0.11 -0.04 1.80 1.86 2ktaA4 ARG 55 HG2 -1.60 -0.02 0.03 -0.04 1.67 0.05 2ktaA4 ARG 55 HG3 -0.66 0.02 -0.01 -0.04 1.67 0.98 2ktaA4 ARG 55 HD2 -0.21 0.01 -0.17 -0.04 3.22 2.81 2ktaA4 ARG 55 HD3 -0.20 -0.07 -0.25 -0.04 3.22 2.66 2ktaA4 LEU 56 H 0.09 0.48 -0.33 -0.55 8.37 8.06 2ktaA4 LEU 56 HA 0.15 0.03 0.40 -0.75 4.35 4.18 2ktaA4 LEU 56 HB2 0.09 0.08 0.19 -0.04 1.64 1.96 2ktaA4 LEU 56 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.64 2ktaA4 LEU 56 HG 0.07 -0.00 0.01 -0.04 1.64 1.68 2ktaA4 LEU 56 HD13 0.01 0.04 -0.04 -0.04 0.93 0.89 2ktaA4 LEU 56 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 2ktaA4 LEU 57 H 0.23 0.55 -0.11 -0.55 8.37 8.50 2ktaA4 LEU 57 HA 0.28 0.00 0.37 -0.75 4.35 4.24 2ktaA4 LEU 57 HB2 0.43 0.18 0.14 -0.04 1.64 2.34 2ktaA4 LEU 57 HB3 0.55 -0.06 0.03 -0.04 1.64 2.11 2ktaA4 LEU 57 HG 0.26 0.42 0.05 -0.04 1.64 2.33 2ktaA4 LEU 57 HD13 0.54 -0.04 -0.06 -0.04 0.93 1.33 2ktaA4 LEU 57 HD23 0.25 -0.03 -0.02 -0.04 0.89 1.06 2ktaA4 LEU 58 H 0.40 0.42 -0.38 -0.55 8.37 8.26 2ktaA4 LEU 58 HA 0.20 0.02 0.42 -0.75 4.35 4.24 2ktaA4 LEU 58 HB2 0.76 0.22 0.16 -0.04 1.64 2.73 2ktaA4 LEU 58 HB3 0.19 0.01 -0.06 -0.04 1.64 1.73 2ktaA4 LEU 58 HG -0.37 -0.00 -0.05 -0.04 1.64 1.17 2ktaA4 LEU 58 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.46 2ktaA4 LEU 58 HD23 0.51 -0.02 -0.09 -0.04 0.89 1.25 2ktaA4 ASP 59 H 0.46 0.43 -0.01 -0.55 8.40 8.74 2ktaA4 ASP 59 HA 0.31 0.16 0.43 -0.75 4.63 4.78 2ktaA4 ASP 59 HB2 0.26 -0.01 0.11 -0.04 2.71 3.02 2ktaA4 ASP 59 HB3 0.49 0.02 0.12 -0.04 2.70 3.29 2ktaA4 LYS 60 H 0.22 0.55 -0.30 -0.55 8.42 8.34 2ktaA4 LYS 60 HA 0.12 0.04 0.52 -0.75 4.32 4.25 2ktaA4 LYS 60 HB2 0.19 0.12 0.13 -0.04 1.87 2.27 2ktaA4 LYS 60 HB3 0.14 -0.05 -0.04 -0.04 1.79 1.80 2ktaA4 LYS 60 HG2 0.11 -0.04 0.01 -0.04 1.46 1.50 2ktaA4 LYS 60 HG3 0.14 0.10 -0.02 -0.04 1.46 1.63 2ktaA4 LYS 60 HD2 0.16 -0.04 -0.18 -0.04 1.69 1.59 2ktaA4 LYS 60 HD3 0.12 -0.03 -0.04 -0.04 1.68 1.69 2ktaA4 LYS 60 HE2 0.08 0.00 -0.04 -0.04 2.99 3.00 2ktaA4 LYS 60 HE3 0.10 -0.03 -0.10 -0.04 2.99 2.92 2ktaA4 ILE 61 H 0.15 0.36 -0.18 -0.55 8.25 8.03 2ktaA4 ILE 61 HA 0.05 0.11 0.67 -0.75 4.18 4.26 2ktaA4 ILE 61 HB -0.02 0.01 0.12 -0.04 1.89 1.96 2ktaA4 ILE 61 HG12 0.11 0.24 0.24 -0.04 1.49 2.03 2ktaA4 ILE 61 HG13 0.12 0.03 -0.13 -0.04 1.21 1.18 2ktaA4 ILE 61 HG23 -0.08 -0.02 0.02 -0.04 0.93 0.81 2ktaA4 ILE 61 HD13 -0.10 -0.04 -0.14 -0.04 0.88 0.55 2ktaA4 GLY 62 H 0.14 0.07 -0.67 -0.55 8.43 7.43 2ktaA4 GLY 62 HA2 0.09 0.07 0.19 -0.51 4.01 3.85 2ktaA4 GLY 62 HA3 0.06 0.14 0.51 -0.51 4.01 4.21 2ktaA4 PHE 63 H 0.24 0.56 0.07 -0.55 8.34 8.66 2ktaA4 PHE 63 HA -0.05 0.31 0.63 -0.75 4.62 4.76 2ktaA4 PHE 63 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.06 2ktaA4 PHE 63 HB3 -0.09 -0.18 -0.17 -0.04 3.06 2.58 2ktaA4 PHE 63 HD2 -0.74 -0.05 -0.24 -0.04 7.28 6.20 2ktaA4 PHE 63 HE2 -0.75 -0.12 -0.03 -0.04 7.38 6.44 2ktaA4 PHE 63 HZ -0.39 -0.06 -0.01 -0.04 7.32 6.83 2ktaA4 VAL 64 H -0.76 0.46 0.29 -0.55 8.24 7.68 2ktaA4 VAL 64 HA -0.09 0.11 0.69 -0.75 4.13 4.08 2ktaA4 VAL 64 HB -0.36 0.05 0.17 -0.04 2.12 1.94 2ktaA4 VAL 64 HG13 -0.09 -0.11 -0.07 -0.04 0.97 0.65 2ktaA4 VAL 64 HG23 -0.10 0.06 0.01 -0.04 0.95 0.89 2ktaA4 TRP 65 H 0.19 0.24 0.15 -0.55 7.97 8.00 2ktaA4 TRP 65 HA 0.02 0.16 0.74 -0.75 4.62 4.78 2ktaA4 TRP 65 HB2 0.00 0.05 0.12 -0.04 3.23 3.37 2ktaA4 TRP 65 HB3 0.03 -0.02 0.20 -0.04 3.23 3.40 2ktaA4 TRP 65 HD1 0.12 0.08 -0.00 -0.04 7.22 7.38 2ktaA4 TRP 65 HE1 0.22 0.03 0.02 -0.04 10.20 10.43 2ktaA4 TRP 65 HE3 0.11 0.01 0.02 -0.04 7.59 7.70 2ktaA4 TRP 65 HZ2 0.09 -0.00 0.05 -0.04 7.44 7.53 2ktaA4 TRP 65 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.09 2ktaA4 TRP 65 HH2 -0.02 -0.05 -0.08 -0.04 7.19 7.00 2ktaA4 SER 66 H -0.04 0.02 -0.47 -0.55 8.46 7.42 2ktaA4 SER 66 HA -0.02 0.03 0.26 -0.75 4.49 4.01 2ktaA4 SER 66 HB2 0.05 0.30 0.25 -0.04 3.95 4.51 2ktaA4 SER 66 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 2ktaA4 LEU 67 H 0.00 0.14 0.04 -0.55 8.37 8.01 2ktaA4 LEU 67 HA -0.04 0.15 0.40 -0.75 4.35 4.11 2ktaA4 LEU 67 HB2 0.09 0.02 0.19 -0.04 1.64 1.90 2ktaA4 LEU 67 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 2ktaA4 LEU 67 HG 0.02 -0.08 0.12 -0.04 1.64 1.67 2ktaA4 LEU 67 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2ktaA4 LEU 67 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 2ktaA4 GLU 68 H -0.15 0.69 -0.34 -0.55 8.60 8.25 2ktaA4 GLU 68 HA -0.10 0.06 0.52 -0.75 4.29 4.02 2ktaA4 GLU 68 HB2 -0.05 0.06 0.02 -0.04 2.09 2.08 2ktaA4 GLU 68 HB3 -0.16 0.02 0.16 -0.04 1.99 1.97 2ktaA4 GLU 68 HG2 -0.22 -0.04 -0.10 -0.04 2.34 1.94 2ktaA4 GLU 68 HG3 -0.11 -0.02 -0.06 -0.04 2.34 2.12 2ktaA4 HIS 69 H -0.04 0.48 0.23 -0.55 8.41 8.53 2ktaA4 HIS 69 HA -0.15 0.11 0.67 -0.75 4.63 4.50 2ktaA4 HIS 69 HB2 0.01 0.01 -0.04 -0.04 3.26 3.19 2ktaA4 HIS 69 HB3 -0.00 0.02 -0.05 -0.04 3.20 3.13 2ktaA4 HIS 69 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.92 2ktaA4 HIS 69 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.61 2ktaA4 HIS 70 H -0.05 0.13 0.08 -0.55 8.41 8.02 2ktaA4 HIS 70 HA -0.11 0.03 0.48 -0.75 4.63 4.28 2ktaA4 HIS 70 HB2 -0.02 -0.03 0.13 -0.04 3.26 3.30 2ktaA4 HIS 70 HB3 -0.16 0.10 0.02 -0.04 3.20 3.12 2ktaA4 HIS 70 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.79 2ktaA4 HIS 70 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 2ktaA4 HIS 71 H -0.20 0.09 0.22 -0.55 8.41 7.98 2ktaA4 HIS 71 HA 0.11 0.06 0.50 -0.75 4.63 4.55 2ktaA4 HIS 71 HB2 0.06 0.06 0.03 -0.04 3.26 3.38 2ktaA4 HIS 71 HB3 0.07 0.04 0.13 -0.04 3.20 3.40 2ktaA4 HIS 71 HD2 0.04 -0.01 -0.29 -0.04 6.97 6.66 2ktaA4 HIS 71 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 2ktaA4 HIS 72 H 0.25 0.15 0.16 -0.55 8.41 8.42 2ktaA4 HIS 72 HA 0.11 0.18 0.86 -0.75 4.63 5.02 2ktaA4 HIS 72 HB2 0.06 0.07 0.03 -0.04 3.26 3.38 2ktaA4 HIS 72 HB3 0.06 -0.04 -0.07 -0.04 3.20 3.10 2ktaA4 HIS 72 HD2 0.08 -0.27 0.02 -0.04 6.97 6.75 2ktaA4 HIS 72 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 2ktaA4 HIS 73 H 0.02 0.14 0.12 -0.55 8.41 8.15 2ktaA4 HIS 73 HA 0.10 0.12 0.50 -0.75 4.63 4.60 2ktaA4 HIS 73 HB2 0.02 0.02 0.11 -0.04 3.26 3.37 2ktaA4 HIS 73 HB3 0.07 -0.05 0.12 -0.04 3.20 3.30 2ktaA4 HIS 73 HD2 0.08 0.01 -0.22 -0.04 6.97 6.79 2ktaA4 HIS 73 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2ktaA4 HIS 74 H 0.43 0.07 -0.07 -0.55 8.41 8.30 2ktaA4 HIS 74 HA 0.10 0.20 0.25 -0.75 4.63 4.43 2ktaA4 HIS 74 HB2 0.15 0.15 -0.19 -0.04 3.26 3.33 2ktaA4 HIS 74 HB3 0.19 -0.03 -0.05 -0.04 3.20 3.26 2ktaA4 HIS 74 HD2 0.03 0.05 0.05 -0.04 6.97 7.05 2ktaA4 HIS 74 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73