============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 -11.183 -9.741 -23.111 -99.200 -91.000 HIS 5 0.900 -9.237 -11.097 -32.533 -99.200 -91.000 HIS 13 0.900 -3.100 15.308 -45.083 -99.200 -91.000 PHE 18 1.000 -6.820 12.522 -44.603 -99.200 -91.000 TRP 31 1.040 -12.928 2.601 -50.734 -99.200 -91.000 TRP6 31 1.020 -13.506 4.831 -51.318 -99.200 -91.000 HIS 37 0.900 -6.009 -9.120 -36.401 -99.200 -91.000 TRP 53 1.040 6.962 -3.166 -47.870 -99.200 -91.000 TRP6 53 1.020 6.910 -5.521 -48.192 -99.200 -91.000 HIS 64 0.900 3.740 13.608 -34.587 -99.200 -91.000 PHE 65 1.000 -1.681 6.255 -29.945 -99.200 -91.000 HIS 69 0.900 -10.895 5.416 -32.229 -99.200 -91.000 TRP 71 1.040 -13.703 -1.566 -33.012 -99.200 -91.000 TRP6 71 1.020 -15.304 -2.207 -34.634 -99.200 -91.000 PHE 79 1.000 -10.945 -6.362 -34.105 -99.200 -91.000 PHE 82 1.000 -2.813 0.391 -29.105 -99.200 -91.000 PHE 84 1.000 0.639 3.954 -34.109 -99.200 -91.000 HIS 97 0.900 4.972 -5.617 -51.992 -99.200 -91.000 TRP 106 1.040 -2.300 8.203 -52.859 -99.200 -91.000 TRP6 106 1.020 -1.273 8.648 -50.762 -99.200 -91.000 TYR 130 0.840 -4.557 14.080 -40.314 -99.200 -91.000 TYR 136 0.840 -2.526 13.392 -27.662 -99.200 -91.000 PHE 144 1.000 10.306 -0.236 -18.500 -99.200 -91.000 TRP 146 1.040 10.995 -4.976 -28.155 -99.200 -91.000 TRP6 146 1.020 8.769 -5.622 -27.748 -99.200 -91.000 PHE 148 1.000 11.937 -10.385 -29.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkuA1 MET 1 HA 0.04 0.01 0.11 -0.75 4.52 3.93 3dkuA1 MET 1 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 3dkuA1 MET 1 HB3 0.02 -0.02 0.10 -0.04 2.03 2.10 3dkuA1 MET 1 HG2 0.00 0.02 -0.01 -0.04 2.63 2.59 3dkuA1 MET 1 HG3 0.02 -0.00 0.01 -0.04 2.56 2.54 3dkuA1 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 3dkuA1 PHE 2 H 0.19 0.11 0.08 -0.55 8.34 8.17 3dkuA1 PHE 2 HA 0.00 0.08 0.78 -0.75 4.62 4.73 3dkuA1 PHE 2 HB2 -0.00 -0.00 0.10 -0.04 3.15 3.20 3dkuA1 PHE 2 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 3dkuA1 PHE 2 HD2 -0.00 -0.00 -0.08 -0.04 7.28 7.16 3dkuA1 PHE 2 HE2 -0.02 -0.00 -0.10 -0.04 7.38 7.22 3dkuA1 PHE 2 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 3dkuA1 LYS 3 H -0.65 0.21 0.12 -0.55 8.42 7.55 3dkuA1 LYS 3 HA -0.40 0.18 0.90 -0.75 4.32 4.25 3dkuA1 LYS 3 HB2 -0.17 -0.02 0.04 -0.04 1.87 1.68 3dkuA1 LYS 3 HB3 -0.15 0.05 -0.06 -0.04 1.79 1.59 3dkuA1 LYS 3 HG2 -0.08 0.00 -0.07 -0.04 1.46 1.27 3dkuA1 LYS 3 HG3 -0.08 0.04 -0.59 -0.04 1.46 0.78 3dkuA1 LYS 3 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 3dkuA1 LYS 3 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.51 3dkuA1 LYS 3 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 3dkuA1 LYS 3 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.90 3dkuA1 PRO 4 HA -0.27 0.12 0.49 -0.51 4.44 4.28 3dkuA1 PRO 4 HB2 0.05 0.05 -0.17 -0.04 2.28 2.16 3dkuA1 PRO 4 HB3 0.05 -0.02 -0.09 -0.04 2.02 1.92 3dkuA1 PRO 4 HG2 0.05 0.00 -0.06 -0.04 2.03 1.97 3dkuA1 PRO 4 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 3dkuA1 PRO 4 HD2 -0.10 0.08 0.13 -0.04 3.68 3.75 3dkuA1 PRO 4 HD3 -0.27 0.20 0.16 -0.04 3.65 3.70 3dkuA1 HIS 5 H -0.07 1.09 0.45 -0.55 8.41 9.33 3dkuA1 HIS 5 HA 0.01 0.09 0.78 -0.75 4.63 4.76 3dkuA1 HIS 5 HB2 -0.83 0.11 0.09 -0.04 3.26 2.58 3dkuA1 HIS 5 HB3 0.14 -0.07 -0.03 -0.04 3.20 3.20 3dkuA1 HIS 5 HD2 -0.18 0.07 -0.13 -0.04 6.97 6.69 3dkuA1 HIS 5 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.61 3dkuA1 VAL 6 H 0.20 0.21 0.21 -0.55 8.24 8.32 3dkuA1 VAL 6 HA 0.32 0.23 1.28 -0.75 4.13 5.21 3dkuA1 VAL 6 HB 0.17 -0.03 0.16 -0.04 2.12 2.38 3dkuA1 VAL 6 HG13 0.34 0.01 -0.03 -0.04 0.97 1.25 3dkuA1 VAL 6 HG23 0.19 0.03 -0.14 -0.04 0.95 0.98 3dkuA1 THR 7 H 0.34 0.62 0.37 -0.55 8.28 9.06 3dkuA1 THR 7 HA 0.14 0.16 1.13 -0.75 4.39 5.07 3dkuA1 THR 7 HB 0.01 0.10 0.01 -0.04 4.32 4.39 3dkuA1 THR 7 HG23 -0.14 -0.03 -0.37 -0.04 1.22 0.63 3dkuA1 VAL 8 H 0.14 0.60 0.32 -0.55 8.24 8.75 3dkuA1 VAL 8 HA 0.36 0.25 1.02 -0.75 4.13 5.00 3dkuA1 VAL 8 HB 0.36 0.03 0.05 -0.04 2.12 2.51 3dkuA1 VAL 8 HG13 0.25 -0.00 -0.09 -0.04 0.97 1.09 3dkuA1 VAL 8 HG23 0.12 -0.00 -0.24 -0.04 0.95 0.78 3dkuA1 ALA 9 H 0.30 0.61 0.42 -0.55 8.40 9.18 3dkuA1 ALA 9 HA 0.11 0.28 0.77 -0.75 4.34 4.74 3dkuA1 ALA 9 HB3 0.06 -0.02 -0.16 -0.04 1.41 1.25 3dkuA1 CYS 10 H 0.07 0.38 0.07 -0.55 8.50 8.47 3dkuA1 CYS 10 HA 0.19 0.13 1.03 -0.75 4.58 5.18 3dkuA1 CYS 10 HB2 0.06 0.07 0.08 -0.04 2.97 3.13 3dkuA1 CYS 10 HB3 0.10 -0.01 -0.20 -0.04 2.97 2.82 3dkuA1 VAL 11 H 0.13 0.79 0.28 -0.55 8.24 8.89 3dkuA1 VAL 11 HA 0.04 0.15 1.01 -0.75 4.13 4.58 3dkuA1 VAL 11 HB 0.10 0.04 0.24 -0.04 2.12 2.45 3dkuA1 VAL 11 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 3dkuA1 VAL 11 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3dkuA1 VAL 12 H 0.08 0.29 0.14 -0.55 8.24 8.20 3dkuA1 VAL 12 HA 0.14 0.31 0.98 -0.75 4.13 4.80 3dkuA1 VAL 12 HB -0.02 -0.08 0.20 -0.04 2.12 2.17 3dkuA1 VAL 12 HG13 0.22 0.01 -0.16 -0.04 0.97 1.01 3dkuA1 VAL 12 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 3dkuA1 HIS 13 H 0.17 0.58 0.34 -0.55 8.41 8.95 3dkuA1 HIS 13 HA -0.23 0.38 0.97 -0.75 4.63 5.00 3dkuA1 HIS 13 HB2 -0.49 -0.01 -0.18 -0.04 3.26 2.53 3dkuA1 HIS 13 HB3 -0.07 -0.02 0.06 -0.04 3.20 3.13 3dkuA1 HIS 13 HD2 -2.00 0.07 -0.29 -0.04 6.97 4.71 3dkuA1 HIS 13 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 3dkuA1 ALA 14 H -0.40 0.78 0.29 -0.55 8.40 8.52 3dkuA1 ALA 14 HA -0.34 0.16 0.45 -0.75 4.34 3.86 3dkuA1 ALA 14 HB3 -0.41 -0.01 -0.18 -0.04 1.41 0.76 3dkuA1 GLU 15 H -0.29 0.25 0.05 -0.55 8.60 8.07 3dkuA1 GLU 15 HA -0.19 0.03 0.36 -0.75 4.29 3.73 3dkuA1 GLU 15 HB2 -0.15 0.04 0.15 -0.04 2.09 2.09 3dkuA1 GLU 15 HB3 -0.15 0.06 0.13 -0.04 1.99 1.99 3dkuA1 GLU 15 HG2 -0.32 -0.19 -0.51 -0.04 2.34 1.28 3dkuA1 GLU 15 HG3 -0.24 0.07 -0.02 -0.04 2.34 2.10 3dkuA1 GLY 16 H -0.37 0.07 -0.15 -0.55 8.43 7.44 3dkuA1 GLY 16 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 3dkuA1 GLY 16 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 3dkuA1 LYS 17 H -0.48 0.20 -0.32 -0.55 8.42 7.26 3dkuA1 LYS 17 HA 0.03 0.14 0.86 -0.75 4.32 4.60 3dkuA1 LYS 17 HB2 -0.11 0.23 0.00 -0.04 1.87 1.96 3dkuA1 LYS 17 HB3 0.22 -0.11 -0.16 -0.04 1.79 1.69 3dkuA1 LYS 17 HG2 -0.07 0.18 -0.30 -0.04 1.46 1.22 3dkuA1 LYS 17 HG3 -0.06 -0.05 -0.13 -0.04 1.46 1.18 3dkuA1 LYS 17 HD2 0.06 0.02 -0.25 -0.04 1.69 1.49 3dkuA1 LYS 17 HD3 0.09 -0.02 -0.49 -0.04 1.68 1.22 3dkuA1 LYS 17 HE2 0.06 -0.19 -0.03 -0.04 2.99 2.78 3dkuA1 LYS 17 HE3 0.02 0.19 -0.08 -0.04 2.99 3.08 3dkuA1 PHE 18 H 0.26 0.91 0.38 -0.55 8.34 9.34 3dkuA1 PHE 18 HA 0.14 0.33 1.10 -0.75 4.62 5.43 3dkuA1 PHE 18 HB2 0.00 0.01 0.04 -0.04 3.15 3.16 3dkuA1 PHE 18 HB3 -0.05 0.05 -0.02 -0.04 3.06 3.00 3dkuA1 PHE 18 HD2 -0.05 0.01 -0.18 -0.04 7.28 7.01 3dkuA1 PHE 18 HE2 -0.68 -0.03 -0.12 -0.04 7.38 6.50 3dkuA1 PHE 18 HZ -0.17 0.04 -0.13 -0.04 7.32 7.02 3dkuA1 LEU 19 H -0.02 0.56 0.35 -0.55 8.37 8.71 3dkuA1 LEU 19 HA -0.83 0.10 0.77 -0.75 4.35 3.64 3dkuA1 LEU 19 HB2 -1.45 -0.01 0.09 -0.04 1.64 0.23 3dkuA1 LEU 19 HB3 -0.38 -0.06 0.22 -0.04 1.64 1.38 3dkuA1 LEU 19 HG -0.49 0.01 -0.30 -0.04 1.64 0.82 3dkuA1 LEU 19 HD13 -1.32 0.02 -0.05 -0.04 0.93 -0.47 3dkuA1 LEU 19 HD23 -0.46 -0.00 -0.05 -0.04 0.89 0.34 3dkuA1 VAL 20 H -0.49 0.74 0.49 -0.55 8.24 8.42 3dkuA1 VAL 20 HA -0.21 0.24 0.93 -0.75 4.13 4.34 3dkuA1 VAL 20 HB -0.35 0.05 -0.01 -0.04 2.12 1.77 3dkuA1 VAL 20 HG13 -0.87 -0.02 -0.13 -0.04 0.97 -0.10 3dkuA1 VAL 20 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.66 3dkuA1 VAL 21 H -0.14 0.52 0.31 -0.55 8.24 8.38 3dkuA1 VAL 21 HA -0.21 0.20 1.23 -0.75 4.13 4.59 3dkuA1 VAL 21 HB -0.08 0.07 0.09 -0.04 2.12 2.15 3dkuA1 VAL 21 HG13 -0.16 0.00 -0.03 -0.04 0.97 0.74 3dkuA1 VAL 21 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 3dkuA1 GLU 22 H -0.10 0.59 0.37 -0.55 8.60 8.91 3dkuA1 GLU 22 HA 0.18 0.37 1.05 -0.75 4.29 5.14 3dkuA1 GLU 22 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 3dkuA1 GLU 22 HB3 0.04 -0.12 0.08 -0.04 1.99 1.94 3dkuA1 GLU 22 HG2 0.20 -0.05 -0.01 -0.04 2.34 2.44 3dkuA1 GLU 22 HG3 0.63 0.04 -0.16 -0.04 2.34 2.81 3dkuA1 GLU 23 H 0.12 0.53 0.39 -0.55 8.60 9.10 3dkuA1 GLU 23 HA 0.03 0.13 0.89 -0.75 4.29 4.59 3dkuA1 GLU 23 HB2 0.03 0.06 -0.22 -0.04 2.09 1.92 3dkuA1 GLU 23 HB3 0.05 -0.05 -0.04 -0.04 1.99 1.91 3dkuA1 GLU 23 HG2 0.04 -0.08 -0.32 -0.04 2.34 1.93 3dkuA1 GLU 23 HG3 0.03 0.16 0.13 -0.04 2.34 2.62 3dkuA1 THR 24 H 0.03 0.29 0.18 -0.55 8.28 8.22 3dkuA1 THR 24 HA 0.03 0.33 0.64 -0.75 4.39 4.63 3dkuA1 THR 24 HB 0.02 0.07 0.10 -0.04 4.32 4.47 3dkuA1 THR 24 HG23 0.02 -0.04 -0.27 -0.04 1.22 0.88 3dkuA1 ILE 25 H 0.02 0.41 0.20 -0.55 8.25 8.33 3dkuA1 ILE 25 HA 0.03 0.14 0.50 -0.75 4.18 4.09 3dkuA1 ILE 25 HB 0.03 0.07 0.07 -0.04 1.89 2.02 3dkuA1 ILE 25 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 3dkuA1 ILE 25 HG13 0.05 0.01 -0.01 -0.04 1.21 1.22 3dkuA1 ILE 25 HG23 0.02 -0.09 0.10 -0.04 0.93 0.91 3dkuA1 ILE 25 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 3dkuA1 ASN 26 H 0.02 0.19 -0.00 -0.55 8.53 8.18 3dkuA1 ASN 26 HA 0.02 0.11 0.05 -0.75 4.76 4.18 3dkuA1 ASN 26 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 3dkuA1 ASN 26 HB3 0.02 0.15 0.28 -0.04 2.79 3.19 3dkuA1 ASN 26 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 3dkuA1 ASN 26 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 3dkuA1 GLY 27 H 0.01 0.20 -0.08 -0.55 8.43 8.01 3dkuA1 GLY 27 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 3dkuA1 GLY 27 HA3 0.00 0.16 0.48 -0.51 4.01 4.14 3dkuA1 LYS 28 H 0.01 -0.04 -0.29 -0.55 8.42 7.54 3dkuA1 LYS 28 HA -0.01 0.23 1.12 -0.75 4.32 4.91 3dkuA1 LYS 28 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.74 3dkuA1 LYS 28 HB3 -0.03 0.09 -0.09 -0.04 1.79 1.72 3dkuA1 LYS 28 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 3dkuA1 LYS 28 HG3 -0.01 -0.01 -0.42 -0.04 1.46 0.98 3dkuA1 LYS 28 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 3dkuA1 LYS 28 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 3dkuA1 LYS 28 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3dkuA1 LYS 28 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3dkuA1 ALA 29 H -0.01 0.17 0.13 -0.55 8.40 8.15 3dkuA1 ALA 29 HA 0.04 0.11 0.48 -0.75 4.34 4.22 3dkuA1 ALA 29 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 3dkuA1 LEU 30 H 0.06 1.06 0.54 -0.55 8.37 9.48 3dkuA1 LEU 30 HA -0.11 0.35 1.07 -0.75 4.35 4.90 3dkuA1 LEU 30 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 3dkuA1 LEU 30 HB3 0.02 -0.09 -0.07 -0.04 1.64 1.46 3dkuA1 LEU 30 HG -0.05 0.02 -0.52 -0.04 1.64 1.05 3dkuA1 LEU 30 HD13 -0.07 -0.02 -0.36 -0.04 0.93 0.43 3dkuA1 LEU 30 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 3dkuA1 TRP 31 H -0.01 0.64 0.48 -0.55 7.97 8.53 3dkuA1 TRP 31 HA -0.04 0.41 1.27 -0.75 4.62 5.50 3dkuA1 TRP 31 HB2 -0.05 -0.08 0.03 -0.04 3.23 3.09 3dkuA1 TRP 31 HB3 -0.06 0.02 -0.01 -0.04 3.23 3.15 3dkuA1 TRP 31 HD1 -0.03 0.11 -0.50 -0.04 7.22 6.75 3dkuA1 TRP 31 HE1 -0.02 -0.02 -0.16 -0.04 10.20 9.96 3dkuA1 TRP 31 HE3 -0.03 -0.01 -0.12 -0.04 7.59 7.38 3dkuA1 TRP 31 HZ2 -0.01 -0.00 -0.08 -0.04 7.44 7.31 3dkuA1 TRP 31 HZ3 -0.01 0.05 -0.18 -0.04 7.13 6.95 3dkuA1 TRP 31 HH2 0.00 -0.02 -0.06 -0.04 7.19 7.07 3dkuA1 ASN 32 H 0.09 0.59 0.37 -0.55 8.53 9.03 3dkuA1 ASN 32 HA 0.03 0.01 0.80 -0.75 4.76 4.84 3dkuA1 ASN 32 HB2 0.03 -0.05 -0.16 -0.04 2.88 2.66 3dkuA1 ASN 32 HB3 0.01 0.10 0.00 -0.04 2.79 2.86 3dkuA1 ASN 32 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 3dkuA1 ASN 32 HD22 0.00 0.01 -0.04 -0.04 7.74 7.66 3dkuA1 GLN 33 H -0.03 0.02 0.13 -0.55 8.47 8.04 3dkuA1 GLN 33 HA -0.06 0.27 0.80 -0.75 4.36 4.62 3dkuA1 GLN 33 HB2 -0.03 -0.12 0.04 -0.04 2.15 2.00 3dkuA1 GLN 33 HB3 -0.00 -0.02 -0.13 -0.04 2.02 1.83 3dkuA1 GLN 33 HG2 -0.02 -0.07 -0.23 -0.04 2.40 2.05 3dkuA1 GLN 33 HG3 -0.04 0.17 0.13 -0.04 2.39 2.60 3dkuA1 GLN 33 HE21 -0.12 0.16 -0.00 -0.04 6.97 6.96 3dkuA1 GLN 33 HE22 -0.11 0.04 -0.04 -0.04 7.69 7.53 3dkuA1 PRO 34 HA -0.04 0.07 0.46 -0.51 4.44 4.41 3dkuA1 PRO 34 HB2 -0.00 -0.07 0.15 -0.04 2.28 2.32 3dkuA1 PRO 34 HB3 -0.05 0.09 0.02 -0.04 2.02 2.04 3dkuA1 PRO 34 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 3dkuA1 PRO 34 HG3 -0.15 0.04 -0.01 -0.04 2.03 1.87 3dkuA1 PRO 34 HD2 -0.04 0.35 0.39 -0.04 3.68 4.34 3dkuA1 PRO 34 HD3 -0.11 0.36 0.33 -0.04 3.65 4.19 3dkuA1 ALA 35 H 0.00 0.19 0.24 -0.55 8.40 8.29 3dkuA1 ALA 35 HA 0.05 0.20 0.98 -0.75 4.34 4.82 3dkuA1 ALA 35 HB3 0.01 -0.04 -0.02 -0.04 1.41 1.32 3dkuA1 GLY 36 H 0.04 0.56 0.33 -0.55 8.43 8.81 3dkuA1 GLY 36 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 3dkuA1 GLY 36 HA3 0.07 0.12 0.60 -0.51 4.01 4.28 3dkuA1 HIS 37 H 0.18 0.13 0.15 -0.55 8.41 8.32 3dkuA1 HIS 37 HA 0.14 0.14 0.64 -0.75 4.63 4.80 3dkuA1 HIS 37 HB2 0.07 -0.04 0.14 -0.04 3.26 3.39 3dkuA1 HIS 37 HB3 0.05 0.15 0.03 -0.04 3.20 3.39 3dkuA1 HIS 37 HD2 0.11 -0.01 0.01 -0.04 6.97 7.04 3dkuA1 HIS 37 HE1 0.54 -0.01 -0.07 -0.04 7.75 8.16 3dkuA1 LEU 38 H 0.20 0.78 0.45 -0.55 8.37 9.25 3dkuA1 LEU 38 HA 0.10 0.01 0.65 -0.75 4.35 4.35 3dkuA1 LEU 38 HB2 0.11 -0.07 -0.01 -0.04 1.64 1.62 3dkuA1 LEU 38 HB3 0.14 0.06 0.14 -0.04 1.64 1.93 3dkuA1 LEU 38 HG 0.08 0.09 -0.34 -0.04 1.64 1.42 3dkuA1 LEU 38 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.81 3dkuA1 LEU 38 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3dkuA1 GLU 39 H 0.06 0.07 0.11 -0.55 8.60 8.30 3dkuA1 GLU 39 HA 0.04 0.27 1.05 -0.75 4.29 4.90 3dkuA1 GLU 39 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 3dkuA1 GLU 39 HB3 0.02 0.05 0.08 -0.04 1.99 2.09 3dkuA1 GLU 39 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3dkuA1 GLU 39 HG3 0.06 0.07 -0.27 -0.04 2.34 2.16 3dkuA1 ALA 40 H 0.01 0.12 0.13 -0.55 8.40 8.11 3dkuA1 ALA 40 HA 0.04 0.03 0.53 -0.75 4.34 4.19 3dkuA1 ALA 40 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3dkuA1 ASP 41 H 0.08 0.15 0.20 -0.55 8.40 8.28 3dkuA1 ASP 41 HA -0.01 -0.00 0.31 -0.75 4.63 4.17 3dkuA1 ASP 41 HB2 -0.27 0.26 -0.40 -0.04 2.71 2.26 3dkuA1 ASP 41 HB3 -0.95 -0.02 0.16 -0.04 2.70 1.84 3dkuA1 GLU 42 H 0.23 0.26 -0.22 -0.55 8.60 8.33 3dkuA1 GLU 42 HA 0.19 0.13 0.88 -0.75 4.29 4.74 3dkuA1 GLU 42 HB2 0.04 0.13 -0.29 -0.04 2.09 1.93 3dkuA1 GLU 42 HB3 0.07 0.08 -0.11 -0.04 1.99 1.99 3dkuA1 GLU 42 HG2 -0.01 0.11 -0.16 -0.04 2.34 2.25 3dkuA1 GLU 42 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.20 3dkuA1 THR 43 H -0.09 0.12 0.11 -0.55 8.28 7.88 3dkuA1 THR 43 HA -0.54 0.17 0.62 -0.75 4.39 3.89 3dkuA1 THR 43 HB -0.31 0.00 0.14 -0.04 4.32 4.10 3dkuA1 THR 43 HG23 -0.31 -0.05 -0.05 -0.04 1.22 0.76 3dkuA1 LEU 44 H -0.25 0.24 0.14 -0.55 8.37 7.95 3dkuA1 LEU 44 HA -0.11 0.12 0.44 -0.75 4.35 4.05 3dkuA1 LEU 44 HB2 -0.18 0.03 0.15 -0.04 1.64 1.60 3dkuA1 LEU 44 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 3dkuA1 LEU 44 HG -0.26 -0.02 0.07 -0.04 1.64 1.40 3dkuA1 LEU 44 HD13 -0.74 0.06 0.03 -0.04 0.93 0.24 3dkuA1 LEU 44 HD23 -0.39 0.00 -0.02 -0.04 0.89 0.44 3dkuA1 VAL 45 H -0.22 0.13 -0.10 -0.55 8.24 7.50 3dkuA1 VAL 45 HA -0.52 0.09 0.22 -0.75 4.13 3.17 3dkuA1 VAL 45 HB -0.27 0.08 0.02 -0.04 2.12 1.92 3dkuA1 VAL 45 HG13 -0.22 0.01 -0.02 -0.04 0.97 0.70 3dkuA1 VAL 45 HG23 -0.17 0.00 -0.14 -0.04 0.95 0.60 3dkuA1 GLU 46 H -0.17 0.00 -0.34 -0.55 8.60 7.54 3dkuA1 GLU 46 HA -0.09 0.07 0.50 -0.75 4.29 4.02 3dkuA1 GLU 46 HB2 -0.10 -0.04 0.13 -0.04 2.09 2.04 3dkuA1 GLU 46 HB3 -0.05 0.08 -0.01 -0.04 1.99 1.98 3dkuA1 GLU 46 HG2 -0.06 0.08 0.03 -0.04 2.34 2.34 3dkuA1 GLU 46 HG3 -0.12 -0.08 0.02 -0.04 2.34 2.12 3dkuA1 ALA 47 H -0.08 0.66 -0.16 -0.55 8.40 8.27 3dkuA1 ALA 47 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3dkuA1 ALA 47 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 3dkuA1 ALA 48 H -0.11 0.45 -0.16 -0.55 8.40 8.03 3dkuA1 ALA 48 HA 0.04 0.03 0.11 -0.75 4.34 3.77 3dkuA1 ALA 48 HB3 -0.17 0.01 -0.00 -0.04 1.41 1.20 3dkuA1 ALA 49 H -0.08 0.56 -0.10 -0.55 8.40 8.24 3dkuA1 ALA 49 HA 0.02 0.11 0.37 -0.75 4.34 4.09 3dkuA1 ALA 49 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3dkuA1 ARG 50 H 0.02 0.54 -0.28 -0.55 8.46 8.19 3dkuA1 ARG 50 HA 0.12 -0.01 0.35 -0.75 4.34 4.04 3dkuA1 ARG 50 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 3dkuA1 ARG 50 HB3 0.06 0.12 0.16 -0.04 1.80 2.11 3dkuA1 ARG 50 HG2 0.15 -0.05 -0.16 -0.04 1.67 1.57 3dkuA1 ARG 50 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 3dkuA1 ARG 50 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.18 3dkuA1 ARG 50 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 3dkuA1 GLU 51 H 0.08 0.76 -0.08 -0.55 8.60 8.80 3dkuA1 GLU 51 HA 0.10 -0.04 0.19 -0.75 4.29 3.78 3dkuA1 GLU 51 HB2 0.07 0.08 -0.06 -0.04 2.09 2.14 3dkuA1 GLU 51 HB3 0.06 0.01 -0.37 -0.04 1.99 1.65 3dkuA1 GLU 51 HG2 0.08 0.12 -0.08 -0.04 2.34 2.42 3dkuA1 GLU 51 HG3 0.08 -0.07 -0.27 -0.04 2.34 2.04 3dkuA1 LEU 52 H 0.08 0.58 -0.30 -0.55 8.37 8.18 3dkuA1 LEU 52 HA 0.03 -0.06 0.24 -0.75 4.35 3.81 3dkuA1 LEU 52 HB2 0.07 0.18 0.08 -0.04 1.64 1.92 3dkuA1 LEU 52 HB3 0.11 0.13 0.03 -0.04 1.64 1.88 3dkuA1 LEU 52 HG 0.05 -0.06 -0.09 -0.04 1.64 1.50 3dkuA1 LEU 52 HD13 0.08 0.05 -0.20 -0.04 0.93 0.83 3dkuA1 LEU 52 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 3dkuA1 TRP 53 H 0.28 0.55 -0.11 -0.55 7.97 8.15 3dkuA1 TRP 53 HA 0.06 0.09 0.40 -0.75 4.62 4.41 3dkuA1 TRP 53 HB2 0.02 0.03 0.09 -0.04 3.23 3.33 3dkuA1 TRP 53 HB3 0.03 0.05 0.16 -0.04 3.23 3.43 3dkuA1 TRP 53 HD1 0.06 0.05 -0.37 -0.04 7.22 6.91 3dkuA1 TRP 53 HE1 0.06 0.02 -0.05 -0.04 10.20 10.19 3dkuA1 TRP 53 HE3 0.02 0.03 -0.10 -0.04 7.59 7.49 3dkuA1 TRP 53 HZ2 -0.39 -0.01 -0.03 -0.04 7.44 6.97 3dkuA1 TRP 53 HZ3 -0.07 -0.01 -0.03 -0.04 7.13 6.97 3dkuA1 TRP 53 HH2 -0.35 -0.01 -0.02 -0.04 7.19 6.77 3dkuA1 GLU 54 H 0.31 0.70 0.03 -0.55 8.60 9.10 3dkuA1 GLU 54 HA -0.18 -0.02 0.33 -0.75 4.29 3.66 3dkuA1 GLU 54 HB2 0.12 0.12 0.08 -0.04 2.09 2.37 3dkuA1 GLU 54 HB3 0.06 -0.09 -0.03 -0.04 1.99 1.90 3dkuA1 GLU 54 HG2 0.24 -0.02 -0.00 -0.04 2.34 2.51 3dkuA1 GLU 54 HG3 0.52 0.01 0.02 -0.04 2.34 2.85 3dkuA1 GLU 55 H -0.03 0.61 -0.29 -0.55 8.60 8.35 3dkuA1 GLU 55 HA -0.10 0.05 0.73 -0.75 4.29 4.22 3dkuA1 GLU 55 HB2 -0.06 0.01 -0.02 -0.04 2.09 1.99 3dkuA1 GLU 55 HB3 -0.06 -0.07 0.13 -0.04 1.99 1.95 3dkuA1 GLU 55 HG2 0.00 -0.15 -0.10 -0.04 2.34 2.05 3dkuA1 GLU 55 HG3 0.01 0.24 -0.04 -0.04 2.34 2.50 3dkuA1 THR 56 H -0.20 0.36 -0.10 -0.55 8.28 7.79 3dkuA1 THR 56 HA -0.19 0.12 0.77 -0.75 4.39 4.33 3dkuA1 THR 56 HB -0.16 -0.06 0.11 -0.04 4.32 4.17 3dkuA1 THR 56 HG23 -0.12 0.05 -0.23 -0.04 1.22 0.88 3dkuA1 GLY 57 H -0.42 0.41 0.18 -0.55 8.43 8.05 3dkuA1 GLY 57 HA2 -0.70 0.02 0.38 -0.51 4.01 3.19 3dkuA1 GLY 57 HA3 -0.33 0.07 0.40 -0.51 4.01 3.65 3dkuA1 ILE 58 H -0.05 0.01 -1.16 -0.55 8.25 6.50 3dkuA1 ILE 58 HA 0.11 0.10 0.59 -0.75 4.18 4.23 3dkuA1 ILE 58 HB 0.05 -0.03 -0.07 -0.04 1.89 1.81 3dkuA1 ILE 58 HG12 0.13 0.03 -0.01 -0.04 1.49 1.60 3dkuA1 ILE 58 HG13 0.04 0.21 0.07 -0.04 1.21 1.49 3dkuA1 ILE 58 HG23 0.12 -0.04 -0.31 -0.04 0.93 0.66 3dkuA1 ILE 58 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.92 3dkuA1 SER 59 H 0.16 0.17 0.04 -0.55 8.46 8.28 3dkuA1 SER 59 HA 0.23 0.21 0.94 -0.75 4.49 5.12 3dkuA1 SER 59 HB2 0.31 0.05 -0.12 -0.04 3.95 4.14 3dkuA1 SER 59 HB3 0.22 0.03 0.07 -0.04 3.93 4.20 3dkuA1 ALA 60 H 0.10 0.35 0.04 -0.55 8.40 8.35 3dkuA1 ALA 60 HA 0.05 0.09 0.77 -0.75 4.34 4.49 3dkuA1 ALA 60 HB3 0.07 0.03 -0.20 -0.04 1.41 1.27 3dkuA1 GLN 61 H 0.02 0.12 0.10 -0.55 8.47 8.16 3dkuA1 GLN 61 HA -0.02 0.11 0.57 -0.75 4.36 4.26 3dkuA1 GLN 61 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.13 3dkuA1 GLN 61 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3dkuA1 GLN 61 HG2 -0.04 -0.05 0.02 -0.04 2.40 2.29 3dkuA1 GLN 61 HG3 -0.05 0.16 0.05 -0.04 2.39 2.51 3dkuA1 GLN 61 HE21 -0.07 -0.05 -0.07 -0.04 6.97 6.73 3dkuA1 GLN 61 HE22 -0.07 -0.02 -0.03 -0.04 7.69 7.53 3dkuA1 PRO 62 HA 0.05 0.10 0.59 -0.51 4.44 4.68 3dkuA1 PRO 62 HB2 -0.10 -0.01 -0.10 -0.04 2.28 2.02 3dkuA1 PRO 62 HB3 -0.13 0.04 0.01 -0.04 2.02 1.89 3dkuA1 PRO 62 HG2 -0.21 -0.04 0.04 -0.04 2.03 1.77 3dkuA1 PRO 62 HG3 -0.42 0.02 0.07 -0.04 2.03 1.66 3dkuA1 PRO 62 HD2 -0.10 0.03 0.20 -0.04 3.68 3.77 3dkuA1 PRO 62 HD3 -0.09 0.19 0.08 -0.04 3.65 3.79 3dkuA1 GLN 63 H 0.13 0.42 0.31 -0.55 8.47 8.79 3dkuA1 GLN 63 HA -0.06 0.14 0.82 -0.75 4.36 4.51 3dkuA1 GLN 63 HB2 0.17 0.15 0.30 -0.04 2.15 2.73 3dkuA1 GLN 63 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 3dkuA1 GLN 63 HG2 0.03 -0.02 0.05 -0.04 2.40 2.41 3dkuA1 GLN 63 HG3 0.04 0.10 -0.10 -0.04 2.39 2.38 3dkuA1 GLN 63 HE21 0.09 0.68 0.20 -0.04 6.97 7.91 3dkuA1 GLN 63 HE22 0.07 0.03 0.05 -0.04 7.69 7.80 3dkuA1 HIS 64 H 0.26 0.34 0.36 -0.55 8.41 8.82 3dkuA1 HIS 64 HA 0.20 0.13 0.87 -0.75 4.63 5.07 3dkuA1 HIS 64 HB2 0.12 -0.06 0.03 -0.04 3.26 3.31 3dkuA1 HIS 64 HB3 0.12 0.11 0.07 -0.04 3.20 3.45 3dkuA1 HIS 64 HD2 0.08 -0.00 -0.18 -0.04 6.97 6.83 3dkuA1 HIS 64 HE1 0.05 -0.01 -0.06 -0.04 7.75 7.68 3dkuA1 PHE 65 H 0.46 0.37 0.04 -0.55 8.34 8.66 3dkuA1 PHE 65 HA 0.04 0.06 0.77 -0.75 4.62 4.74 3dkuA1 PHE 65 HB2 0.21 -0.04 0.01 -0.04 3.15 3.29 3dkuA1 PHE 65 HB3 0.18 0.06 -0.06 -0.04 3.06 3.21 3dkuA1 PHE 65 HD2 -0.43 0.01 -0.15 -0.04 7.28 6.66 3dkuA1 PHE 65 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 3dkuA1 PHE 65 HZ -0.05 -0.02 -0.38 -0.04 7.32 6.84 3dkuA1 ILE 66 H -0.69 0.49 0.38 -0.55 8.25 7.88 3dkuA1 ILE 66 HA -0.09 0.19 0.94 -0.75 4.18 4.46 3dkuA1 ILE 66 HB -0.24 0.07 0.03 -0.04 1.89 1.71 3dkuA1 ILE 66 HG12 0.01 0.05 -0.14 -0.04 1.49 1.38 3dkuA1 ILE 66 HG13 0.02 -0.08 -0.26 -0.04 1.21 0.85 3dkuA1 ILE 66 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 3dkuA1 ILE 66 HD13 0.15 -0.01 -0.20 -0.04 0.88 0.78 3dkuA1 ARG 67 H -1.44 0.24 0.29 -0.55 8.46 7.00 3dkuA1 ARG 67 HA -0.40 0.05 0.41 -0.75 4.34 3.65 3dkuA1 ARG 67 HB2 -0.21 0.42 -0.33 -0.04 1.90 1.74 3dkuA1 ARG 67 HB3 -0.32 -0.08 -0.27 -0.04 1.80 1.08 3dkuA1 ARG 67 HG2 -0.31 -0.27 0.21 -0.04 1.67 1.25 3dkuA1 ARG 67 HG3 -0.16 0.04 0.13 -0.04 1.67 1.64 3dkuA1 ARG 67 HD2 -0.18 -0.00 -0.02 -0.04 3.22 2.98 3dkuA1 ARG 67 HD3 -0.45 -0.07 -0.16 -0.04 3.22 2.49 3dkuA1 MET 68 H -0.22 0.31 0.21 -0.55 8.47 8.23 3dkuA1 MET 68 HA -0.22 0.37 1.03 -0.75 4.52 4.95 3dkuA1 MET 68 HB2 -0.13 -0.04 -0.10 -0.04 2.15 1.84 3dkuA1 MET 68 HB3 -0.19 -0.00 0.03 -0.04 2.03 1.83 3dkuA1 MET 68 HG2 -0.42 0.01 -0.23 -0.04 2.63 1.94 3dkuA1 MET 68 HG3 -1.83 -0.02 -0.31 -0.04 2.56 0.36 3dkuA1 MET 68 HE3 -0.08 -0.00 -0.20 -0.04 2.10 1.78 3dkuA1 HIS 69 H -0.04 0.66 0.28 -0.55 8.41 8.77 3dkuA1 HIS 69 HA -0.02 0.13 0.79 -0.75 4.63 4.78 3dkuA1 HIS 69 HB2 -0.07 -0.02 0.08 -0.04 3.26 3.21 3dkuA1 HIS 69 HB3 -0.06 0.03 -0.09 -0.04 3.20 3.04 3dkuA1 HIS 69 HD2 -0.07 0.03 -0.02 -0.04 6.97 6.86 3dkuA1 HIS 69 HE1 -0.12 0.01 -0.22 -0.04 7.75 7.38 3dkuA1 GLN 70 H 0.11 0.21 0.10 -0.55 8.47 8.35 3dkuA1 GLN 70 HA 0.22 0.32 1.06 -0.75 4.36 5.20 3dkuA1 GLN 70 HB2 0.07 -0.02 0.07 -0.04 2.15 2.24 3dkuA1 GLN 70 HB3 0.09 -0.03 0.17 -0.04 2.02 2.22 3dkuA1 GLN 70 HG2 0.12 -0.03 -0.24 -0.04 2.40 2.22 3dkuA1 GLN 70 HG3 0.13 0.12 0.03 -0.04 2.39 2.63 3dkuA1 GLN 70 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.95 3dkuA1 GLN 70 HE22 0.12 0.02 -0.08 -0.04 7.69 7.71 3dkuA1 TRP 71 H 0.36 0.56 0.26 -0.55 7.97 8.60 3dkuA1 TRP 71 HA 0.07 0.10 0.62 -0.75 4.62 4.66 3dkuA1 TRP 71 HB2 0.05 0.03 0.02 -0.04 3.23 3.29 3dkuA1 TRP 71 HB3 0.06 0.00 -0.46 -0.04 3.23 2.80 3dkuA1 TRP 71 HD1 0.12 0.08 -0.17 -0.04 7.22 7.21 3dkuA1 TRP 71 HE1 -0.18 -0.01 -0.14 -0.04 10.20 9.84 3dkuA1 TRP 71 HE3 0.03 0.10 -0.16 -0.04 7.59 7.53 3dkuA1 TRP 71 HZ2 -0.21 0.01 -0.10 -0.04 7.44 7.10 3dkuA1 TRP 71 HZ3 0.02 0.03 0.03 -0.04 7.13 7.17 3dkuA1 TRP 71 HH2 -0.01 0.02 0.02 -0.04 7.19 7.19 3dkuA1 ILE 72 H 0.10 0.17 0.12 -0.55 8.25 8.09 3dkuA1 ILE 72 HA -0.38 0.27 0.90 -0.75 4.18 4.21 3dkuA1 ILE 72 HB -0.15 0.06 -0.14 -0.04 1.89 1.62 3dkuA1 ILE 72 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 3dkuA1 ILE 72 HG13 0.01 -0.08 0.13 -0.04 1.21 1.23 3dkuA1 ILE 72 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 3dkuA1 ILE 72 HD13 -0.04 0.12 -0.14 -0.04 0.88 0.79 3dkuA1 ALA 73 H -0.68 0.63 0.20 -0.55 8.40 8.01 3dkuA1 ALA 73 HA -0.68 0.12 0.61 -0.75 4.34 3.64 3dkuA1 ALA 73 HB3 -0.20 -0.02 0.14 -0.04 1.41 1.29 3dkuA1 PRO 74 HA 0.01 0.18 0.61 -0.51 4.44 4.73 3dkuA1 PRO 74 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 3dkuA1 PRO 74 HB3 0.07 0.05 0.14 -0.04 2.02 2.23 3dkuA1 PRO 74 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 3dkuA1 PRO 74 HG3 0.11 0.07 0.10 -0.04 2.03 2.28 3dkuA1 PRO 74 HD2 0.15 0.07 0.24 -0.04 3.68 4.10 3dkuA1 PRO 74 HD3 0.28 0.15 0.22 -0.04 3.65 4.26 3dkuA1 ASP 75 H -0.01 0.07 -0.26 -0.55 8.40 7.65 3dkuA1 ASP 75 HA -0.01 0.19 0.72 -0.75 4.63 4.77 3dkuA1 ASP 75 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 3dkuA1 ASP 75 HB3 0.01 0.02 0.07 -0.04 2.70 2.77 3dkuA1 LYS 76 H -0.07 0.28 -0.71 -0.55 8.42 7.37 3dkuA1 LYS 76 HA -0.10 0.12 0.19 -0.75 4.32 3.77 3dkuA1 LYS 76 HB2 -0.06 0.23 0.28 -0.04 1.87 2.27 3dkuA1 LYS 76 HB3 -0.07 -0.05 0.19 -0.04 1.79 1.82 3dkuA1 LYS 76 HG2 -0.03 0.03 -0.30 -0.04 1.46 1.12 3dkuA1 LYS 76 HG3 -0.03 -0.00 -0.12 -0.04 1.46 1.27 3dkuA1 LYS 76 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 3dkuA1 LYS 76 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 3dkuA1 LYS 76 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3dkuA1 LYS 76 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3dkuA1 THR 77 H -0.19 -0.06 -0.22 -0.55 8.28 7.26 3dkuA1 THR 77 HA -0.38 0.28 0.84 -0.75 4.39 4.37 3dkuA1 THR 77 HB -0.30 -0.13 0.07 -0.04 4.32 3.92 3dkuA1 THR 77 HG23 -1.36 0.01 -0.12 -0.04 1.22 -0.29 3dkuA1 PRO 78 HA -0.23 0.14 0.75 -0.51 4.44 4.58 3dkuA1 PRO 78 HB2 0.10 -0.01 0.01 -0.04 2.28 2.34 3dkuA1 PRO 78 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 3dkuA1 PRO 78 HG2 -0.18 -0.04 0.23 -0.04 2.03 1.99 3dkuA1 PRO 78 HG3 0.10 0.08 0.11 -0.04 2.03 2.27 3dkuA1 PRO 78 HD2 -0.50 0.05 0.30 -0.04 3.68 3.49 3dkuA1 PRO 78 HD3 -0.20 0.43 0.35 -0.04 3.65 4.19 3dkuA1 PHE 79 H -0.10 0.67 0.43 -0.55 8.34 8.80 3dkuA1 PHE 79 HA 0.08 0.45 1.17 -0.75 4.62 5.57 3dkuA1 PHE 79 HB2 -0.20 -0.00 0.09 -0.04 3.15 3.00 3dkuA1 PHE 79 HB3 0.19 -0.03 -0.10 -0.04 3.06 3.08 3dkuA1 PHE 79 HD2 -0.37 0.05 -0.15 -0.04 7.28 6.78 3dkuA1 PHE 79 HE2 0.01 -0.05 -0.10 -0.04 7.38 7.20 3dkuA1 PHE 79 HZ 0.12 -0.00 -0.09 -0.04 7.32 7.31 3dkuA1 LEU 80 H 0.29 0.60 0.34 -0.55 8.37 9.06 3dkuA1 LEU 80 HA 0.14 0.16 0.69 -0.75 4.35 4.58 3dkuA1 LEU 80 HB2 0.22 0.02 0.14 -0.04 1.64 1.98 3dkuA1 LEU 80 HB3 0.09 -0.02 0.02 -0.04 1.64 1.69 3dkuA1 LEU 80 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 3dkuA1 LEU 80 HD13 0.12 0.01 -0.05 -0.04 0.93 0.98 3dkuA1 LEU 80 HD23 0.17 0.00 -0.04 -0.04 0.89 0.98 3dkuA1 ARG 81 H 0.09 0.62 0.18 -0.55 8.46 8.80 3dkuA1 ARG 81 HA 0.24 0.34 0.93 -0.75 4.34 5.10 3dkuA1 ARG 81 HB2 0.27 -0.02 -0.13 -0.04 1.90 1.98 3dkuA1 ARG 81 HB3 0.18 -0.03 0.14 -0.04 1.80 2.04 3dkuA1 ARG 81 HG2 0.09 0.01 -0.41 -0.04 1.67 1.32 3dkuA1 ARG 81 HG3 0.09 0.01 -0.26 -0.04 1.67 1.47 3dkuA1 ARG 81 HD2 0.03 -0.00 -0.15 -0.04 3.22 3.05 3dkuA1 ARG 81 HD3 -0.07 -0.03 -0.15 -0.04 3.22 2.93 3dkuA1 PHE 82 H 0.45 0.71 0.45 -0.55 8.34 9.40 3dkuA1 PHE 82 HA 0.13 0.12 0.78 -0.75 4.62 4.90 3dkuA1 PHE 82 HB2 0.27 -0.02 0.23 -0.04 3.15 3.59 3dkuA1 PHE 82 HB3 0.15 -0.02 -0.01 -0.04 3.06 3.14 3dkuA1 PHE 82 HD2 0.04 0.13 -0.01 -0.04 7.28 7.40 3dkuA1 PHE 82 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 3dkuA1 PHE 82 HZ 0.06 0.02 -0.05 -0.04 7.32 7.30 3dkuA1 LEU 83 H -0.23 0.87 0.47 -0.55 8.37 8.93 3dkuA1 LEU 83 HA 0.04 0.11 0.83 -0.75 4.35 4.58 3dkuA1 LEU 83 HB2 -0.01 -0.03 -0.08 -0.04 1.64 1.48 3dkuA1 LEU 83 HB3 -0.19 0.01 0.15 -0.04 1.64 1.56 3dkuA1 LEU 83 HG -0.02 0.08 -0.24 -0.04 1.64 1.43 3dkuA1 LEU 83 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 3dkuA1 LEU 83 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 3dkuA1 PHE 84 H 0.26 0.67 0.42 -0.55 8.34 9.14 3dkuA1 PHE 84 HA 0.12 0.14 1.13 -0.75 4.62 5.25 3dkuA1 PHE 84 HB2 0.12 0.06 0.11 -0.04 3.15 3.40 3dkuA1 PHE 84 HB3 0.15 -0.05 0.11 -0.04 3.06 3.23 3dkuA1 PHE 84 HD2 0.22 0.14 -0.10 -0.04 7.28 7.50 3dkuA1 PHE 84 HE2 0.20 0.01 -0.10 -0.04 7.38 7.45 3dkuA1 PHE 84 HZ 0.03 -0.03 -0.14 -0.04 7.32 7.14 3dkuA1 ALA 85 H 0.34 0.55 0.39 -0.55 8.40 9.13 3dkuA1 ALA 85 HA 0.22 0.30 1.06 -0.75 4.34 5.17 3dkuA1 ALA 85 HB3 0.29 0.00 0.02 -0.04 1.41 1.68 3dkuA1 ILE 86 H 0.18 0.83 0.30 -0.55 8.25 9.02 3dkuA1 ILE 86 HA 0.15 0.09 0.93 -0.75 4.18 4.59 3dkuA1 ILE 86 HB 0.13 -0.03 0.08 -0.04 1.89 2.03 3dkuA1 ILE 86 HG12 0.10 0.05 0.01 -0.04 1.49 1.61 3dkuA1 ILE 86 HG13 0.14 -0.13 -0.41 -0.04 1.21 0.77 3dkuA1 ILE 86 HG23 0.10 0.02 -0.25 -0.04 0.93 0.76 3dkuA1 ILE 86 HD13 0.07 0.00 -0.34 -0.04 0.88 0.58 3dkuA1 GLU 87 H 0.17 0.13 0.10 -0.55 8.60 8.45 3dkuA1 GLU 87 HA 0.16 0.16 0.90 -0.75 4.29 4.77 3dkuA1 GLU 87 HB2 0.12 -0.02 0.08 -0.04 2.09 2.23 3dkuA1 GLU 87 HB3 0.13 0.04 -0.01 -0.04 1.99 2.11 3dkuA1 GLU 87 HG2 0.22 -0.06 -0.04 -0.04 2.34 2.41 3dkuA1 GLU 87 HG3 0.15 0.02 -0.02 -0.04 2.34 2.46 3dkuA1 LEU 88 H 0.04 0.71 0.34 -0.55 8.37 8.90 3dkuA1 LEU 88 HA 0.03 0.15 0.87 -0.75 4.35 4.65 3dkuA1 LEU 88 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.59 3dkuA1 LEU 88 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 3dkuA1 LEU 88 HG 0.12 -0.01 -0.34 -0.04 1.64 1.37 3dkuA1 LEU 88 HD13 0.15 0.00 -0.12 -0.04 0.93 0.92 3dkuA1 LEU 88 HD23 0.06 0.05 -0.06 -0.04 0.89 0.90 3dkuA1 GLU 89 H -0.01 0.18 0.13 -0.55 8.60 8.35 3dkuA1 GLU 89 HA -0.04 0.05 0.33 -0.75 4.29 3.88 3dkuA1 GLU 89 HB2 -0.02 0.00 0.14 -0.04 2.09 2.18 3dkuA1 GLU 89 HB3 -0.04 0.03 0.04 -0.04 1.99 1.99 3dkuA1 GLU 89 HG2 -0.02 0.00 0.07 -0.04 2.34 2.35 3dkuA1 GLU 89 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 3dkuA1 GLN 90 H -0.10 0.18 -0.35 -0.55 8.47 7.65 3dkuA1 GLN 90 HA -0.20 -0.01 0.45 -0.75 4.36 3.84 3dkuA1 GLN 90 HB2 -0.16 0.05 0.06 -0.04 2.15 2.06 3dkuA1 GLN 90 HB3 -0.11 0.11 -0.00 -0.04 2.02 1.98 3dkuA1 GLN 90 HG2 -0.07 -0.16 -0.21 -0.04 2.40 1.92 3dkuA1 GLN 90 HG3 -0.10 0.13 -0.15 -0.04 2.39 2.23 3dkuA1 GLN 90 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 3dkuA1 GLN 90 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 3dkuA1 ILE 91 H -0.40 0.07 0.03 -0.55 8.25 7.40 3dkuA1 ILE 91 HA -1.09 0.03 0.44 -0.75 4.18 2.80 3dkuA1 ILE 91 HB -0.52 -0.02 0.02 -0.04 1.89 1.34 3dkuA1 ILE 91 HG12 -1.14 0.00 -0.07 -0.04 1.49 0.23 3dkuA1 ILE 91 HG13 -0.53 -0.08 -0.07 -0.04 1.21 0.49 3dkuA1 ILE 91 HG23 -1.43 0.01 -0.12 -0.04 0.93 -0.65 3dkuA1 ILE 91 HD13 -0.57 0.04 -0.07 -0.04 0.88 0.24 3dkuA1 CYS 92 H -0.23 0.17 0.13 -0.55 8.50 8.02 3dkuA1 CYS 92 HA -0.07 0.15 0.63 -0.75 4.58 4.53 3dkuA1 CYS 92 HB2 0.04 0.03 0.10 -0.04 2.97 3.11 3dkuA1 CYS 92 HB3 -0.01 0.02 -0.08 -0.04 2.97 2.85 3dkuA1 PRO 93 HA 0.10 0.02 0.41 -0.51 4.44 4.46 3dkuA1 PRO 93 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 3dkuA1 PRO 93 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 3dkuA1 PRO 93 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 3dkuA1 PRO 93 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3dkuA1 PRO 93 HD2 0.03 0.10 0.15 -0.04 3.68 3.93 3dkuA1 PRO 93 HD3 -0.01 0.12 0.17 -0.04 3.65 3.88 3dkuA1 THR 94 H 0.05 0.19 0.22 -0.55 8.28 8.19 3dkuA1 THR 94 HA -0.01 0.30 0.75 -0.75 4.39 4.68 3dkuA1 THR 94 HB -0.12 -0.00 0.05 -0.04 4.32 4.21 3dkuA1 THR 94 HG23 0.02 0.05 -0.15 -0.04 1.22 1.09 3dkuA1 GLN 95 H -0.18 0.42 -0.25 -0.55 8.47 7.91 3dkuA1 GLN 95 HA -0.16 0.10 0.42 -0.75 4.36 3.96 3dkuA1 GLN 95 HB2 -0.11 0.04 -0.03 -0.04 2.15 2.01 3dkuA1 GLN 95 HB3 -0.21 -0.05 -0.05 -0.04 2.02 1.68 3dkuA1 GLN 95 HG2 -0.40 0.23 -0.40 -0.04 2.40 1.79 3dkuA1 GLN 95 HG3 -0.15 -0.02 -0.02 -0.04 2.39 2.16 3dkuA1 GLN 95 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.86 3dkuA1 GLN 95 HE22 -0.07 0.06 -0.05 -0.04 7.69 7.59 3dkuA1 PRO 96 HA -0.37 -0.01 0.07 -0.51 4.44 3.63 3dkuA1 PRO 96 HB2 -0.15 0.06 -0.07 -0.04 2.28 2.07 3dkuA1 PRO 96 HB3 -0.16 0.13 0.05 -0.04 2.02 2.00 3dkuA1 PRO 96 HG2 -0.12 0.11 -0.22 -0.04 2.03 1.75 3dkuA1 PRO 96 HG3 -0.16 0.06 -0.11 -0.04 2.03 1.78 3dkuA1 PRO 96 HD2 -0.16 0.13 0.07 -0.04 3.68 3.68 3dkuA1 PRO 96 HD3 -0.15 0.05 0.03 -0.04 3.65 3.54 3dkuA1 HIS 97 H -0.30 0.61 0.30 -0.55 8.41 8.48 3dkuA1 HIS 97 HA -0.19 0.15 0.78 -0.75 4.63 4.62 3dkuA1 HIS 97 HB2 -0.68 0.04 0.15 -0.04 3.26 2.73 3dkuA1 HIS 97 HB3 -0.31 -0.08 0.19 -0.04 3.20 2.96 3dkuA1 HIS 97 HD2 -2.03 0.06 -0.01 -0.04 6.97 4.95 3dkuA1 HIS 97 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.55 3dkuA1 ASP 98 H -0.11 0.19 0.07 -0.55 8.40 8.01 3dkuA1 ASP 98 HA 0.01 0.09 0.87 -0.75 4.63 4.84 3dkuA1 ASP 98 HB2 0.01 0.02 -0.07 -0.04 2.71 2.62 3dkuA1 ASP 98 HB3 -0.04 0.09 0.09 -0.04 2.70 2.80 3dkuA1 SER 99 H 0.00 0.20 0.09 -0.55 8.46 8.20 3dkuA1 SER 99 HA -0.02 0.18 0.35 -0.75 4.49 4.25 3dkuA1 SER 99 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 3dkuA1 SER 99 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 3dkuA1 ASP 100 H 0.01 -0.00 -0.44 -0.55 8.40 7.42 3dkuA1 ASP 100 HA 0.01 0.05 0.51 -0.75 4.63 4.45 3dkuA1 ASP 100 HB2 0.01 0.01 -0.02 -0.04 2.71 2.67 3dkuA1 ASP 100 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 3dkuA1 ILE 101 H -0.02 0.53 -0.24 -0.55 8.25 7.97 3dkuA1 ILE 101 HA -0.02 0.17 0.67 -0.75 4.18 4.25 3dkuA1 ILE 101 HB -0.07 0.05 0.18 -0.04 1.89 2.00 3dkuA1 ILE 101 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.41 3dkuA1 ILE 101 HG13 -0.06 0.01 0.10 -0.04 1.21 1.22 3dkuA1 ILE 101 HG23 -0.08 0.03 -0.00 -0.04 0.93 0.83 3dkuA1 ILE 101 HD13 -0.01 -0.00 -0.25 -0.04 0.88 0.57 3dkuA1 ASP 102 H -0.01 0.53 0.36 -0.55 8.40 8.73 3dkuA1 ASP 102 HA -0.02 0.14 0.62 -0.75 4.63 4.62 3dkuA1 ASP 102 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 3dkuA1 ASP 102 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 3dkuA1 CYS 103 H -0.05 0.22 0.26 -0.55 8.50 8.38 3dkuA1 CYS 103 HA -0.08 0.17 0.56 -0.75 4.58 4.48 3dkuA1 CYS 103 HB2 -0.06 0.06 0.13 -0.04 2.97 3.05 3dkuA1 CYS 103 HB3 -0.04 0.13 -0.07 -0.04 2.97 2.95 3dkuA1 CYS 104 H -0.12 0.21 0.20 -0.55 8.50 8.25 3dkuA1 CYS 104 HA -0.24 0.22 1.14 -0.75 4.58 4.94 3dkuA1 CYS 104 HB2 -0.19 -0.05 0.05 -0.04 2.97 2.74 3dkuA1 CYS 104 HB3 -0.36 0.04 0.06 -0.04 2.97 2.67 3dkuA1 ARG 105 H -0.41 0.77 0.36 -0.55 8.46 8.62 3dkuA1 ARG 105 HA -0.18 0.11 0.71 -0.75 4.34 4.23 3dkuA1 ARG 105 HB2 -0.21 0.04 0.02 -0.04 1.90 1.71 3dkuA1 ARG 105 HB3 -0.23 0.04 -0.14 -0.04 1.80 1.43 3dkuA1 ARG 105 HG2 -0.72 -0.00 -0.03 -0.04 1.67 0.88 3dkuA1 ARG 105 HG3 -0.74 -0.01 -0.18 -0.04 1.67 0.69 3dkuA1 ARG 105 HD2 -0.42 -0.02 -0.26 -0.04 3.22 2.48 3dkuA1 ARG 105 HD3 -1.30 -0.02 -0.17 -0.04 3.22 1.69 3dkuA1 TRP 106 H 0.11 0.18 0.15 -0.55 7.97 7.85 3dkuA1 TRP 106 HA -0.10 0.19 0.70 -0.75 4.62 4.65 3dkuA1 TRP 106 HB2 -0.09 -0.02 0.12 -0.04 3.23 3.20 3dkuA1 TRP 106 HB3 -0.09 0.01 -0.09 -0.04 3.23 3.02 3dkuA1 TRP 106 HD1 -0.08 -0.01 -0.03 -0.04 7.22 7.06 3dkuA1 TRP 106 HE1 -0.07 0.24 -0.06 -0.04 10.20 10.27 3dkuA1 TRP 106 HE3 -0.11 -0.01 -0.40 -0.04 7.59 7.04 3dkuA1 TRP 106 HZ2 -0.05 0.14 -0.00 -0.04 7.44 7.49 3dkuA1 TRP 106 HZ3 -0.10 0.06 -0.25 -0.04 7.13 6.80 3dkuA1 TRP 106 HH2 -0.05 0.02 -0.14 -0.04 7.19 6.98 3dkuA1 VAL 107 H 0.09 0.74 0.32 -0.55 8.24 8.84 3dkuA1 VAL 107 HA 0.06 0.11 0.81 -0.75 4.13 4.36 3dkuA1 VAL 107 HB -0.23 0.03 -0.41 -0.04 2.12 1.47 3dkuA1 VAL 107 HG13 -0.16 0.05 -0.12 -0.04 0.97 0.70 3dkuA1 VAL 107 HG23 0.07 -0.01 0.03 -0.04 0.95 1.00 3dkuA1 SER 108 H 0.11 0.09 0.18 -0.55 8.46 8.29 3dkuA1 SER 108 HA 0.18 0.33 0.71 -0.75 4.49 4.96 3dkuA1 SER 108 HB2 0.11 0.07 0.22 -0.04 3.95 4.31 3dkuA1 SER 108 HB3 0.09 0.10 0.19 -0.04 3.93 4.26 3dkuA1 ALA 109 H 0.27 0.24 0.18 -0.55 8.40 8.54 3dkuA1 ALA 109 HA 0.08 0.13 0.40 -0.75 4.34 4.20 3dkuA1 ALA 109 HB3 0.22 0.03 0.06 -0.04 1.41 1.68 3dkuA1 GLU 110 H 0.10 0.13 -0.01 -0.55 8.60 8.27 3dkuA1 GLU 110 HA 0.04 0.10 0.50 -0.75 4.29 4.17 3dkuA1 GLU 110 HB2 0.05 0.07 -0.00 -0.04 2.09 2.16 3dkuA1 GLU 110 HB3 0.05 0.06 0.09 -0.04 1.99 2.15 3dkuA1 GLU 110 HG2 0.08 -0.13 0.03 -0.04 2.34 2.28 3dkuA1 GLU 110 HG3 0.05 0.09 0.01 -0.04 2.34 2.45 3dkuA1 GLU 111 H 0.11 0.03 -0.38 -0.55 8.60 7.81 3dkuA1 GLU 111 HA 0.11 0.06 0.30 -0.75 4.29 4.01 3dkuA1 GLU 111 HB2 0.16 0.09 0.07 -0.04 2.09 2.37 3dkuA1 GLU 111 HB3 0.27 0.05 0.00 -0.04 1.99 2.27 3dkuA1 GLU 111 HG2 0.10 -0.06 0.01 -0.04 2.34 2.35 3dkuA1 GLU 111 HG3 0.11 -0.06 0.08 -0.04 2.34 2.43 3dkuA1 ILE 112 H 0.11 0.29 -0.38 -0.55 8.25 7.72 3dkuA1 ILE 112 HA 0.22 0.07 0.61 -0.75 4.18 4.33 3dkuA1 ILE 112 HB -0.02 0.06 0.07 -0.04 1.89 1.96 3dkuA1 ILE 112 HG12 0.18 -0.03 -0.14 -0.04 1.49 1.46 3dkuA1 ILE 112 HG13 0.13 0.04 -0.13 -0.04 1.21 1.21 3dkuA1 ILE 112 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 3dkuA1 ILE 112 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 3dkuA1 LEU 113 H 0.02 0.64 0.11 -0.55 8.37 8.60 3dkuA1 LEU 113 HA -0.03 0.01 0.49 -0.75 4.35 4.06 3dkuA1 LEU 113 HB2 0.00 0.01 0.18 -0.04 1.64 1.79 3dkuA1 LEU 113 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 3dkuA1 LEU 113 HG -0.03 -0.00 -0.00 -0.04 1.64 1.57 3dkuA1 LEU 113 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.82 3dkuA1 LEU 113 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.70 3dkuA1 GLN 114 H 0.02 0.65 -0.09 -0.55 8.47 8.50 3dkuA1 GLN 114 HA -0.02 0.06 0.47 -0.75 4.36 4.12 3dkuA1 GLN 114 HB2 0.02 0.05 0.01 -0.04 2.15 2.18 3dkuA1 GLN 114 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 3dkuA1 GLN 114 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 3dkuA1 GLN 114 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.26 3dkuA1 GLN 114 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 3dkuA1 GLN 114 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 3dkuA1 ALA 115 H -0.01 0.17 -0.53 -0.55 8.40 7.48 3dkuA1 ALA 115 HA -0.13 -0.05 0.18 -0.75 4.34 3.59 3dkuA1 ALA 115 HB3 -0.19 0.06 0.09 -0.04 1.41 1.32 3dkuA1 SER 116 H -0.23 0.05 0.18 -0.55 8.46 7.92 3dkuA1 SER 116 HA -0.11 0.25 0.88 -0.75 4.49 4.77 3dkuA1 SER 116 HB2 -0.13 -0.03 0.05 -0.04 3.95 3.80 3dkuA1 SER 116 HB3 -0.09 -0.00 0.14 -0.04 3.93 3.94 3dkuA1 ASN 117 H -0.36 0.03 -0.02 -0.55 8.53 7.63 3dkuA1 ASN 117 HA -0.18 0.27 0.84 -0.75 4.76 4.94 3dkuA1 ASN 117 HB2 -0.30 0.27 0.27 -0.04 2.88 3.07 3dkuA1 ASN 117 HB3 -0.30 -0.03 0.04 -0.04 2.79 2.45 3dkuA1 ASN 117 HD21 -2.21 -0.04 -0.06 -0.04 7.03 4.68 3dkuA1 ASN 117 HD22 -0.58 0.35 0.07 -0.04 7.74 7.53 3dkuA1 LEU 118 H -0.14 0.24 -0.38 -0.55 8.37 7.54 3dkuA1 LEU 118 HA -0.04 0.10 0.86 -0.75 4.35 4.51 3dkuA1 LEU 118 HB2 -0.08 0.03 -0.05 -0.04 1.64 1.51 3dkuA1 LEU 118 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 3dkuA1 LEU 118 HG -0.11 -0.01 -0.23 -0.04 1.64 1.26 3dkuA1 LEU 118 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 3dkuA1 LEU 118 HD23 0.07 0.00 -0.13 -0.04 0.89 0.79 3dkuA1 ARG 119 H 0.02 0.82 0.31 -0.55 8.46 9.05 3dkuA1 ARG 119 HA 0.01 0.03 0.23 -0.75 4.34 3.86 3dkuA1 ARG 119 HB2 0.04 0.03 -0.11 -0.04 1.90 1.81 3dkuA1 ARG 119 HB3 0.01 -0.03 0.11 -0.04 1.80 1.84 3dkuA1 ARG 119 HG2 0.02 -0.00 -0.08 -0.04 1.67 1.56 3dkuA1 ARG 119 HG3 0.03 -0.04 -0.23 -0.04 1.67 1.39 3dkuA1 ARG 119 HD2 0.05 -0.00 0.03 -0.04 3.22 3.26 3dkuA1 ARG 119 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 3dkuA1 SER 120 H -0.06 0.18 -0.17 -0.55 8.46 7.87 3dkuA1 SER 120 HA -0.02 0.23 0.58 -0.75 4.49 4.53 3dkuA1 SER 120 HB2 -0.31 -0.02 0.05 -0.04 3.95 3.63 3dkuA1 SER 120 HB3 0.12 0.18 -0.08 -0.04 3.93 4.11 3dkuA1 PRO 121 HA -0.15 0.13 0.40 -0.51 4.44 4.30 3dkuA1 PRO 121 HB2 -0.27 0.02 -0.04 -0.04 2.28 1.96 3dkuA1 PRO 121 HB3 -0.14 0.08 0.12 -0.04 2.02 2.04 3dkuA1 PRO 121 HG2 -0.12 0.07 0.07 -0.04 2.03 2.01 3dkuA1 PRO 121 HG3 -0.07 0.10 0.09 -0.04 2.03 2.11 3dkuA1 PRO 121 HD2 -0.31 0.09 0.18 -0.04 3.68 3.60 3dkuA1 PRO 121 HD3 -0.05 0.21 0.20 -0.04 3.65 3.97 3dkuA1 LEU 122 H -0.51 0.13 -0.50 -0.55 8.37 6.95 3dkuA1 LEU 122 HA -0.43 0.09 0.35 -0.75 4.35 3.61 3dkuA1 LEU 122 HB2 -0.51 0.03 -0.11 -0.04 1.64 1.01 3dkuA1 LEU 122 HB3 -0.50 0.02 -0.01 -0.04 1.64 1.11 3dkuA1 LEU 122 HG -1.08 -0.03 -0.10 -0.04 1.64 0.38 3dkuA1 LEU 122 HD13 -1.55 0.02 -0.13 -0.04 0.93 -0.77 3dkuA1 LEU 122 HD23 -0.77 0.02 -0.11 -0.04 0.89 -0.01 3dkuA1 VAL 123 H -0.20 0.46 -0.38 -0.55 8.24 7.58 3dkuA1 VAL 123 HA -0.12 0.04 0.44 -0.75 4.13 3.74 3dkuA1 VAL 123 HB -0.07 0.08 0.11 -0.04 2.12 2.20 3dkuA1 VAL 123 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 3dkuA1 VAL 123 HG23 -0.05 0.03 0.18 -0.04 0.95 1.06 3dkuA1 ALA 124 H -0.13 0.24 -0.12 -0.55 8.40 7.84 3dkuA1 ALA 124 HA -0.10 0.07 0.33 -0.75 4.34 3.89 3dkuA1 ALA 124 HB3 -0.09 0.08 0.07 -0.04 1.41 1.43 3dkuA1 GLU 125 H -0.20 0.25 -0.28 -0.55 8.60 7.82 3dkuA1 GLU 125 HA -0.13 0.04 0.26 -0.75 4.29 3.71 3dkuA1 GLU 125 HB2 -0.33 -0.02 0.10 -0.04 2.09 1.80 3dkuA1 GLU 125 HB3 -0.39 0.04 -0.14 -0.04 1.99 1.46 3dkuA1 GLU 125 HG2 -0.17 0.02 -0.02 -0.04 2.34 2.14 3dkuA1 GLU 125 HG3 -0.28 -0.00 -0.06 -0.04 2.34 1.96 3dkuA1 SER 126 H -0.17 0.41 -0.47 -0.55 8.46 7.68 3dkuA1 SER 126 HA -0.04 0.03 0.33 -0.75 4.49 4.06 3dkuA1 SER 126 HB2 -0.12 0.15 0.02 -0.04 3.95 3.96 3dkuA1 SER 126 HB3 -0.06 -0.06 -0.05 -0.04 3.93 3.71 3dkuA1 ILE 127 H -0.16 0.34 -0.35 -0.55 8.25 7.54 3dkuA1 ILE 127 HA -0.29 0.04 0.49 -0.75 4.18 3.66 3dkuA1 ILE 127 HB -0.19 0.21 0.14 -0.04 1.89 2.01 3dkuA1 ILE 127 HG12 -0.38 0.00 -0.01 -0.04 1.49 1.07 3dkuA1 ILE 127 HG13 -1.09 -0.06 -0.01 -0.04 1.21 0.01 3dkuA1 ILE 127 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.54 3dkuA1 ILE 127 HD13 -0.47 0.04 -0.10 -0.04 0.88 0.31 3dkuA1 ARG 128 H -0.08 0.42 -0.09 -0.55 8.46 8.16 3dkuA1 ARG 128 HA -0.03 0.01 0.31 -0.75 4.34 3.87 3dkuA1 ARG 128 HB2 -0.05 0.13 0.11 -0.04 1.90 2.05 3dkuA1 ARG 128 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.70 3dkuA1 ARG 128 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 3dkuA1 ARG 128 HG3 -0.06 0.12 0.01 -0.04 1.67 1.70 3dkuA1 ARG 128 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.12 3dkuA1 ARG 128 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3dkuA1 CYS 129 H -0.02 0.53 -0.25 -0.55 8.50 8.21 3dkuA1 CYS 129 HA -0.02 0.02 0.34 -0.75 4.58 4.17 3dkuA1 CYS 129 HB2 0.01 0.08 0.07 -0.04 2.97 3.09 3dkuA1 CYS 129 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.85 3dkuA1 TYR 130 H 0.08 0.47 -0.22 -0.55 8.29 8.07 3dkuA1 TYR 130 HA -0.04 0.03 0.30 -0.75 4.56 4.08 3dkuA1 TYR 130 HB2 -0.03 -0.00 0.09 -0.04 3.06 3.08 3dkuA1 TYR 130 HB3 -0.11 0.06 0.17 -0.04 2.98 3.07 3dkuA1 TYR 130 HD2 0.08 0.02 -0.16 -0.04 7.15 7.05 3dkuA1 TYR 130 HE2 -0.10 -0.05 -0.11 -0.04 6.85 6.54 3dkuA1 GLN 131 H 0.07 0.78 -0.16 -0.55 8.47 8.61 3dkuA1 GLN 131 HA 0.00 -0.04 0.23 -0.75 4.36 3.80 3dkuA1 GLN 131 HB2 0.01 0.10 0.08 -0.04 2.15 2.30 3dkuA1 GLN 131 HB3 0.01 -0.05 -0.04 -0.04 2.02 1.90 3dkuA1 GLN 131 HG2 0.13 -0.06 -0.02 -0.04 2.40 2.42 3dkuA1 GLN 131 HG3 0.14 0.01 -0.04 -0.04 2.39 2.46 3dkuA1 GLN 131 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.83 3dkuA1 GLN 131 HE22 0.12 -0.05 -0.05 -0.04 7.69 7.67 3dkuA1 SER 132 H -0.05 0.46 -0.34 -0.55 8.46 7.98 3dkuA1 SER 132 HA -0.05 -0.05 0.38 -0.75 4.49 4.02 3dkuA1 SER 132 HB2 -0.05 -0.10 0.11 -0.04 3.95 3.86 3dkuA1 SER 132 HB3 -0.04 0.06 0.16 -0.04 3.93 4.06 3dkuA1 GLY 133 H -0.21 0.44 -0.34 -0.55 8.43 7.77 3dkuA1 GLY 133 HA2 -0.30 0.02 0.24 -0.51 4.01 3.46 3dkuA1 GLY 133 HA3 -0.17 0.07 0.41 -0.51 4.01 3.82 3dkuA1 GLN 134 H -0.16 0.10 -0.34 -0.55 8.47 7.53 3dkuA1 GLN 134 HA -0.27 0.07 0.86 -0.75 4.36 4.27 3dkuA1 GLN 134 HB2 -0.36 0.02 0.00 -0.04 2.15 1.77 3dkuA1 GLN 134 HB3 -0.15 -0.01 0.04 -0.04 2.02 1.86 3dkuA1 GLN 134 HG2 -0.11 -0.03 0.03 -0.04 2.40 2.25 3dkuA1 GLN 134 HG3 -0.07 0.03 0.04 -0.04 2.39 2.35 3dkuA1 GLN 134 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 3dkuA1 GLN 134 HE22 0.02 0.01 0.01 -0.04 7.69 7.70 3dkuA1 ARG 135 H -0.40 0.20 0.24 -0.55 8.46 7.95 3dkuA1 ARG 135 HA -0.24 0.24 0.83 -0.75 4.34 4.41 3dkuA1 ARG 135 HB2 -0.41 -0.04 -0.10 -0.04 1.90 1.32 3dkuA1 ARG 135 HB3 -0.16 -0.04 0.01 -0.04 1.80 1.57 3dkuA1 ARG 135 HG2 -0.24 0.05 -0.37 -0.04 1.67 1.07 3dkuA1 ARG 135 HG3 -0.29 0.13 -0.07 -0.04 1.67 1.39 3dkuA1 ARG 135 HD2 -0.23 -0.07 -0.09 -0.04 3.22 2.79 3dkuA1 ARG 135 HD3 -0.23 0.03 -0.07 -0.04 3.22 2.90 3dkuA1 TYR 136 H 0.17 0.47 0.28 -0.55 8.29 8.66 3dkuA1 TYR 136 HA 0.10 0.15 0.85 -0.75 4.56 4.91 3dkuA1 TYR 136 HB2 0.22 0.08 -0.06 -0.04 3.06 3.25 3dkuA1 TYR 136 HB3 0.18 -0.02 0.01 -0.04 2.98 3.10 3dkuA1 TYR 136 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 3dkuA1 TYR 136 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 3dkuA1 PRO 137 HA 0.23 0.18 0.47 -0.51 4.44 4.80 3dkuA1 PRO 137 HB2 0.10 -0.16 0.11 -0.04 2.28 2.28 3dkuA1 PRO 137 HB3 0.13 0.11 0.15 -0.04 2.02 2.37 3dkuA1 PRO 137 HG2 0.12 -0.04 0.06 -0.04 2.03 2.12 3dkuA1 PRO 137 HG3 0.12 0.10 0.10 -0.04 2.03 2.32 3dkuA1 PRO 137 HD2 0.25 0.11 0.18 -0.04 3.68 4.18 3dkuA1 PRO 137 HD3 0.24 0.19 0.24 -0.04 3.65 4.28 3dkuA1 LEU 138 H 0.08 0.23 0.23 -0.55 8.37 8.37 3dkuA1 LEU 138 HA 0.21 0.10 0.44 -0.75 4.35 4.35 3dkuA1 LEU 138 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 3dkuA1 LEU 138 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.58 3dkuA1 LEU 138 HG 0.04 0.14 -0.04 -0.04 1.64 1.74 3dkuA1 LEU 138 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.82 3dkuA1 LEU 138 HD23 0.26 -0.05 -0.41 -0.04 0.89 0.65 3dkuA1 GLU 139 H 0.05 0.10 -0.12 -0.55 8.60 8.09 3dkuA1 GLU 139 HA -0.00 0.03 0.24 -0.75 4.29 3.80 3dkuA1 GLU 139 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 3dkuA1 GLU 139 HB3 0.02 0.08 -0.04 -0.04 1.99 2.02 3dkuA1 GLU 139 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 3dkuA1 GLU 139 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 3dkuA1 MET 140 H 0.04 0.15 -0.66 -0.55 8.47 7.46 3dkuA1 MET 140 HA -0.01 0.06 0.32 -0.75 4.52 4.14 3dkuA1 MET 140 HB2 0.06 -0.06 0.01 -0.04 2.15 2.13 3dkuA1 MET 140 HB3 0.02 0.00 -0.08 -0.04 2.03 1.93 3dkuA1 MET 140 HG2 -0.04 0.01 0.06 -0.04 2.63 2.63 3dkuA1 MET 140 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 3dkuA1 MET 140 HE3 0.01 0.00 -0.18 -0.04 2.10 1.89 3dkuA1 ILE 141 H -0.11 0.37 -0.31 -0.55 8.25 7.64 3dkuA1 ILE 141 HA -0.10 0.21 0.65 -0.75 4.18 4.18 3dkuA1 ILE 141 HB -0.23 -0.04 0.18 -0.04 1.89 1.75 3dkuA1 ILE 141 HG12 -0.51 -0.07 -0.03 -0.04 1.49 0.85 3dkuA1 ILE 141 HG13 -0.74 0.00 -0.06 -0.04 1.21 0.36 3dkuA1 ILE 141 HG23 -0.30 -0.00 -0.11 -0.04 0.93 0.48 3dkuA1 ILE 141 HD13 -0.02 0.04 -0.11 -0.04 0.88 0.74 3dkuA1 GLY 142 H -0.05 0.53 -0.14 -0.55 8.43 8.23 3dkuA1 GLY 142 HA2 -0.10 -0.12 0.25 -0.51 4.01 3.53 3dkuA1 GLY 142 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 3dkuA1 ASP 143 H -0.18 -0.04 0.16 -0.55 8.40 7.80 3dkuA1 ASP 143 HA -0.01 0.15 0.59 -0.75 4.63 4.60 3dkuA1 ASP 143 HB2 -0.11 0.01 0.06 -0.04 2.71 2.64 3dkuA1 ASP 143 HB3 -0.71 -0.05 0.14 -0.04 2.70 2.03 3dkuA1 PHE 144 H 0.34 0.22 0.09 -0.55 8.34 8.43 3dkuA1 PHE 144 HA 0.07 0.09 0.75 -0.75 4.62 4.78 3dkuA1 PHE 144 HB2 0.04 0.12 -0.18 -0.04 3.15 3.09 3dkuA1 PHE 144 HB3 0.08 0.00 0.03 -0.04 3.06 3.13 3dkuA1 PHE 144 HD2 0.04 0.02 -0.03 -0.04 7.28 7.26 3dkuA1 PHE 144 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 3dkuA1 PHE 144 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3dkuA1 ASN 145 H -0.38 0.15 0.08 -0.55 8.53 7.83 3dkuA1 ASN 145 HA -0.22 0.04 0.29 -0.75 4.76 4.11 3dkuA1 ASN 145 HB2 -0.29 0.13 0.08 -0.04 2.88 2.75 3dkuA1 ASN 145 HB3 -0.23 0.01 0.17 -0.04 2.79 2.70 3dkuA1 ASN 145 HD21 -0.44 -0.01 -0.04 -0.04 7.03 6.51 3dkuA1 ASN 145 HD22 -0.28 0.03 -0.06 -0.04 7.74 7.40 3dkuA1 TRP 146 H 0.21 -0.03 -0.29 -0.55 7.97 7.31 3dkuA1 TRP 146 HA -0.07 0.11 0.32 -0.75 4.62 4.23 3dkuA1 TRP 146 HB2 -0.00 -0.14 -0.06 -0.04 3.23 2.99 3dkuA1 TRP 146 HB3 -0.02 0.04 -0.02 -0.04 3.23 3.19 3dkuA1 TRP 146 HD1 0.08 0.40 -0.20 -0.04 7.22 7.46 3dkuA1 TRP 146 HE1 0.22 0.10 -0.13 -0.04 10.20 10.35 3dkuA1 TRP 146 HE3 0.04 -0.01 -0.01 -0.04 7.59 7.57 3dkuA1 TRP 146 HZ2 0.10 0.08 -0.71 -0.04 7.44 6.88 3dkuA1 TRP 146 HZ3 0.07 0.04 -0.02 -0.04 7.13 7.17 3dkuA1 TRP 146 HH2 0.08 0.08 -0.18 -0.04 7.19 7.12 3dkuA1 PRO 147 HA -0.29 0.11 0.45 -0.51 4.44 4.20 3dkuA1 PRO 147 HB2 -1.02 0.00 -0.05 -0.04 2.28 1.17 3dkuA1 PRO 147 HB3 -0.51 0.03 0.09 -0.04 2.02 1.60 3dkuA1 PRO 147 HG2 -1.78 -0.01 0.10 -0.04 2.03 0.30 3dkuA1 PRO 147 HG3 -0.70 0.06 0.11 -0.04 2.03 1.47 3dkuA1 PRO 147 HD2 -1.85 0.00 0.20 -0.04 3.68 1.99 3dkuA1 PRO 147 HD3 -0.61 0.22 0.28 -0.04 3.65 3.49 3dkuA1 PHE 148 H -0.95 0.03 -0.01 -0.55 8.34 6.85 3dkuA1 PHE 148 HA -0.05 0.10 0.57 -0.75 4.62 4.48 3dkuA1 PHE 148 HB2 0.20 0.03 0.01 -0.04 3.15 3.34 3dkuA1 PHE 148 HB3 0.03 0.01 0.13 -0.04 3.06 3.19 3dkuA1 PHE 148 HD2 -0.54 -0.00 0.01 -0.04 7.28 6.70 3dkuA1 PHE 148 HE2 -0.37 -0.02 0.02 -0.04 7.38 6.96 3dkuA1 PHE 148 HZ -0.21 -0.01 0.02 -0.04 7.32 7.08 3dkuA1 THR 149 H 0.19 0.06 0.14 -0.55 8.28 8.13 3dkuA1 THR 149 HA 0.14 0.10 0.51 -0.75 4.39 4.38 3dkuA1 THR 149 HB 0.06 0.07 0.03 -0.04 4.32 4.43 3dkuA1 THR 149 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 3dkuA1 LYS 150 H 0.07 0.12 0.03 -0.55 8.42 8.09 3dkuA1 LYS 150 HA 0.05 0.17 0.79 -0.75 4.32 4.57 3dkuA1 LYS 150 HB2 0.00 -0.06 0.19 -0.04 1.87 1.96 3dkuA1 LYS 150 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 3dkuA1 LYS 150 HG2 -0.11 -0.08 -0.08 -0.04 1.46 1.15 3dkuA1 LYS 150 HG3 0.17 0.11 -0.70 -0.04 1.46 1.01 3dkuA1 LYS 150 HD2 0.09 0.09 -0.10 -0.04 1.69 1.72 3dkuA1 LYS 150 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 3dkuA1 LYS 150 HE2 -0.12 -0.04 -0.00 -0.04 2.99 2.79 3dkuA1 LYS 150 HE3 -0.32 -0.08 -0.02 -0.04 2.99 2.53 3dkuA1 GLY 151 H -0.01 0.04 0.10 -0.55 8.43 8.02 3dkuA1 GLY 151 HA2 -0.01 0.16 0.49 -0.51 4.01 4.13 3dkuA1 GLY 151 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 3dkuA1 VAL 152 H -0.01 0.26 0.21 -0.55 8.24 8.14 3dkuA1 VAL 152 HA -0.00 0.15 0.73 -0.75 4.13 4.25 3dkuA1 VAL 152 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 3dkuA1 VAL 152 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 3dkuA1 VAL 152 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.80 3dkuA1 ILE 153 H -0.00 0.17 0.05 -0.55 8.25 7.92 3dkuA1 ILE 153 HA -0.00 0.06 0.19 -0.75 4.18 3.67 3dkuA1 ILE 153 HB -0.00 0.02 0.07 -0.04 1.89 1.94 3dkuA1 ILE 153 HG12 -0.01 0.04 -0.21 -0.04 1.49 1.27 3dkuA1 ILE 153 HG13 -0.00 0.04 0.20 -0.04 1.21 1.41 3dkuA1 ILE 153 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 3dkuA1 ILE 153 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84