============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 19 0.840 1.315 11.537 3.512 -99.200 -91.000 HIS 20 0.900 0.695 15.170 9.691 -99.200 -91.000 PHE 22 1.000 5.851 13.296 15.846 -99.200 -91.000 HIS 38 0.900 -18.624 18.694 13.538 -99.200 -91.000 TRP 45 1.040 -6.567 20.174 -0.880 -99.200 -91.000 TRP6 45 1.020 -4.448 19.976 0.148 -99.200 -91.000 PHE 51 1.000 3.052 29.060 -0.029 -99.200 -91.000 TYR 57 0.840 -6.198 29.343 7.301 -99.200 -91.000 HIS 59 0.900 -5.924 35.324 16.434 -99.200 -91.000 PHE 60 1.000 -1.596 35.932 17.028 -99.200 -91.000 PHE 96 1.000 4.244 15.956 -0.221 -99.200 -91.000 HIS 101 0.900 -2.270 10.107 -0.959 -99.200 -91.000 PHE 106 1.000 4.143 26.785 6.205 -99.200 -91.000 HIS 113 0.900 10.180 33.721 11.731 -99.200 -91.000 TYR 118 0.840 6.555 26.253 11.886 -99.200 -91.000 PHE 127 1.000 -11.616 10.468 10.339 -99.200 -91.000 TYR 136 0.840 -15.740 13.635 11.798 -99.200 -91.000 TYR 143 0.840 5.301 22.939 16.166 -99.200 -91.000 PHE 159 1.000 4.640 32.389 20.058 -99.200 -91.000 HIS 181 0.900 -14.351 35.690 0.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdiA1 VAL 7 HA 0.02 -0.03 0.12 -0.75 4.13 3.49 3kdiA1 VAL 7 HB 0.04 0.00 -0.01 -0.04 2.12 2.11 3kdiA1 VAL 7 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 3kdiA1 VAL 7 HG23 0.03 -0.09 0.06 -0.04 0.95 0.90 3kdiA1 LYS 8 H 0.01 0.24 0.13 -0.55 8.42 8.25 3kdiA1 LYS 8 HA 0.00 0.14 0.70 -0.75 4.32 4.41 3kdiA1 LYS 8 HB2 0.00 0.00 -0.00 -0.04 1.87 1.83 3kdiA1 LYS 8 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 3kdiA1 LYS 8 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 3kdiA1 LYS 8 HG3 0.00 0.12 0.02 -0.04 1.46 1.55 3kdiA1 LYS 8 HD2 0.00 -0.12 -0.87 -0.04 1.69 0.66 3kdiA1 LYS 8 HD3 -0.00 -0.03 -0.15 -0.04 1.68 1.46 3kdiA1 LYS 8 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 3kdiA1 LYS 8 HE3 0.00 0.06 -0.07 -0.04 2.99 2.93 3kdiA1 GLY 9 H -0.00 0.18 0.13 -0.55 8.43 8.19 3kdiA1 GLY 9 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 3kdiA1 GLY 9 HA3 -0.00 0.19 0.66 -0.51 4.01 4.35 3kdiA1 LEU 10 H -0.01 0.08 -0.22 -0.55 8.37 7.67 3kdiA1 LEU 10 HA -0.03 0.22 0.81 -0.75 4.35 4.59 3kdiA1 LEU 10 HB2 -0.01 0.07 -0.16 -0.04 1.64 1.50 3kdiA1 LEU 10 HB3 -0.04 -0.18 0.05 -0.04 1.64 1.43 3kdiA1 LEU 10 HG -0.00 0.03 -0.49 -0.04 1.64 1.15 3kdiA1 LEU 10 HD13 0.02 0.01 -0.23 -0.04 0.93 0.69 3kdiA1 LEU 10 HD23 -0.01 0.05 -0.22 -0.04 0.89 0.68 3kdiA1 THR 11 H -0.06 0.07 0.10 -0.55 8.28 7.85 3kdiA1 THR 11 HA -0.02 0.29 0.80 -0.75 4.39 4.70 3kdiA1 THR 11 HB -0.03 0.03 0.16 -0.04 4.32 4.44 3kdiA1 THR 11 HG23 -0.06 0.06 -0.02 -0.04 1.22 1.15 3kdiA1 ASP 12 H -0.01 0.20 0.15 -0.55 8.40 8.20 3kdiA1 ASP 12 HA 0.00 0.17 0.40 -0.75 4.63 4.45 3kdiA1 ASP 12 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 3kdiA1 ASP 12 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 3kdiA1 GLU 13 H 0.00 0.09 -0.02 -0.55 8.60 8.12 3kdiA1 GLU 13 HA 0.03 0.13 0.47 -0.75 4.29 4.18 3kdiA1 GLU 13 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 3kdiA1 GLU 13 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 3kdiA1 GLU 13 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 3kdiA1 GLU 13 HG3 0.10 0.02 -0.16 -0.04 2.34 2.25 3kdiA1 GLU 14 H -0.05 -0.03 -0.33 -0.55 8.60 7.64 3kdiA1 GLU 14 HA -0.10 0.11 0.35 -0.75 4.29 3.89 3kdiA1 GLU 14 HB2 -0.10 -0.16 0.11 -0.04 2.09 1.90 3kdiA1 GLU 14 HB3 -0.13 0.10 -0.08 -0.04 1.99 1.84 3kdiA1 GLU 14 HG2 -0.97 0.09 -0.04 -0.04 2.34 1.39 3kdiA1 GLU 14 HG3 -0.29 -0.05 -0.02 -0.04 2.34 1.93 3kdiA1 GLN 15 H 0.00 0.59 -0.19 -0.55 8.47 8.32 3kdiA1 GLN 15 HA 0.04 0.03 0.23 -0.75 4.36 3.91 3kdiA1 GLN 15 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 3kdiA1 GLN 15 HB3 0.02 0.05 -0.09 -0.04 2.02 1.96 3kdiA1 GLN 15 HG2 0.01 -0.05 -0.18 -0.04 2.40 2.15 3kdiA1 GLN 15 HG3 0.00 0.07 -0.20 -0.04 2.39 2.22 3kdiA1 GLN 15 HE21 0.00 0.27 -0.27 -0.04 6.97 6.94 3kdiA1 GLN 15 HE22 0.00 -0.30 -0.40 -0.04 7.69 6.96 3kdiA1 LYS 16 H 0.04 0.51 -0.17 -0.55 8.42 8.25 3kdiA1 LYS 16 HA 0.03 0.06 0.51 -0.75 4.32 4.17 3kdiA1 LYS 16 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 3kdiA1 LYS 16 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 3kdiA1 LYS 16 HG2 0.04 0.16 0.31 -0.04 1.46 1.93 3kdiA1 LYS 16 HG3 0.06 0.06 0.09 -0.04 1.46 1.63 3kdiA1 LYS 16 HD2 0.04 -0.05 0.02 -0.04 1.69 1.67 3kdiA1 LYS 16 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 3kdiA1 LYS 16 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3kdiA1 LYS 16 HE3 0.02 -0.07 -0.20 -0.04 2.99 2.70 3kdiA1 THR 17 H 0.10 0.53 -0.11 -0.55 8.28 8.25 3kdiA1 THR 17 HA 0.07 0.01 0.45 -0.75 4.39 4.16 3kdiA1 THR 17 HB 0.34 0.10 0.11 -0.04 4.32 4.83 3kdiA1 THR 17 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 3kdiA1 LEU 18 H 0.11 0.30 -0.47 -0.55 8.37 7.76 3kdiA1 LEU 18 HA 0.09 0.04 0.47 -0.75 4.35 4.19 3kdiA1 LEU 18 HB2 0.12 0.24 0.06 -0.04 1.64 2.01 3kdiA1 LEU 18 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.52 3kdiA1 LEU 18 HG 0.10 -0.05 -0.06 -0.04 1.64 1.60 3kdiA1 LEU 18 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.91 3kdiA1 LEU 18 HD23 0.25 0.01 -0.13 -0.04 0.89 0.97 3kdiA1 GLU 19 H 0.05 0.36 -0.21 -0.55 8.60 8.26 3kdiA1 GLU 19 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 3kdiA1 GLU 19 HB2 0.03 0.10 0.16 -0.04 2.09 2.33 3kdiA1 GLU 19 HB3 0.02 0.11 0.13 -0.04 1.99 2.20 3kdiA1 GLU 19 HG2 0.00 -0.02 -0.12 -0.04 2.34 2.16 3kdiA1 GLU 19 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 3kdiA1 PRO 20 HA -0.02 0.03 0.41 -0.51 4.44 4.35 3kdiA1 PRO 20 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 3kdiA1 PRO 20 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 3kdiA1 PRO 20 HG2 0.02 0.11 0.07 -0.04 2.03 2.19 3kdiA1 PRO 20 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 3kdiA1 PRO 20 HD2 0.04 0.21 -0.52 -0.04 3.68 3.37 3kdiA1 PRO 20 HD3 0.02 0.19 0.06 -0.04 3.65 3.89 3kdiA1 VAL 21 H 0.05 0.25 -0.22 -0.55 8.24 7.77 3kdiA1 VAL 21 HA 0.16 0.00 0.35 -0.75 4.13 3.90 3kdiA1 VAL 21 HB 0.11 0.14 0.14 -0.04 2.12 2.47 3kdiA1 VAL 21 HG13 0.23 -0.01 -0.13 -0.04 0.97 1.02 3kdiA1 VAL 21 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 3kdiA1 ILE 22 H 0.08 0.61 -0.07 -0.55 8.25 8.32 3kdiA1 ILE 22 HA 0.18 -0.07 0.36 -0.75 4.18 3.91 3kdiA1 ILE 22 HB -0.00 0.13 0.10 -0.04 1.89 2.07 3kdiA1 ILE 22 HG12 -0.04 -0.09 -0.03 -0.04 1.49 1.30 3kdiA1 ILE 22 HG13 0.03 0.40 -0.02 -0.04 1.21 1.58 3kdiA1 ILE 22 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 3kdiA1 ILE 22 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.73 3kdiA1 LYS 23 H -0.03 0.61 -0.13 -0.55 8.42 8.32 3kdiA1 LYS 23 HA -0.12 -0.04 0.36 -0.75 4.32 3.77 3kdiA1 LYS 23 HB2 -0.07 0.14 0.16 -0.04 1.87 2.06 3kdiA1 LYS 23 HB3 -0.08 -0.06 0.01 -0.04 1.79 1.62 3kdiA1 LYS 23 HG2 -0.03 0.07 0.07 -0.04 1.46 1.53 3kdiA1 LYS 23 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.28 3kdiA1 LYS 23 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 3kdiA1 LYS 23 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 3kdiA1 LYS 23 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3kdiA1 LYS 23 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3kdiA1 THR 24 H -0.12 0.48 -0.18 -0.55 8.28 7.92 3kdiA1 THR 24 HA -0.28 0.03 0.33 -0.75 4.39 3.71 3kdiA1 THR 24 HB -0.64 0.03 0.10 -0.04 4.32 3.77 3kdiA1 THR 24 HG23 -0.78 -0.03 -0.06 -0.04 1.22 0.31 3kdiA1 TYR 25 H -0.06 0.49 0.02 -0.55 8.29 8.18 3kdiA1 TYR 25 HA -0.27 0.19 0.84 -0.75 4.56 4.57 3kdiA1 TYR 25 HB2 -0.29 0.04 -0.01 -0.04 3.06 2.76 3kdiA1 TYR 25 HB3 -0.38 -0.05 -0.10 -0.04 2.98 2.42 3kdiA1 TYR 25 HD2 -0.21 0.05 -0.03 -0.04 7.15 6.93 3kdiA1 TYR 25 HE2 -0.11 -0.03 -0.06 -0.04 6.85 6.61 3kdiA1 HIS 26 H 0.02 0.34 0.15 -0.55 8.41 8.37 3kdiA1 HIS 26 HA -0.07 0.15 0.62 -0.75 4.63 4.57 3kdiA1 HIS 26 HB2 -0.12 0.01 0.08 -0.04 3.26 3.19 3kdiA1 HIS 26 HB3 -0.10 -0.07 0.08 -0.04 3.20 3.07 3kdiA1 HIS 26 HD2 0.05 0.01 -0.29 -0.04 6.97 6.70 3kdiA1 HIS 26 HE1 0.07 0.21 -0.23 -0.04 7.75 7.76 3kdiA1 GLN 27 H -0.19 0.14 -0.35 -0.55 8.47 7.52 3kdiA1 GLN 27 HA -0.71 -0.12 0.16 -0.75 4.36 2.93 3kdiA1 GLN 27 HB2 -0.20 0.31 0.13 -0.04 2.15 2.35 3kdiA1 GLN 27 HB3 -0.17 -0.01 -0.01 -0.04 2.02 1.78 3kdiA1 GLN 27 HG2 -0.12 -0.02 0.02 -0.04 2.40 2.24 3kdiA1 GLN 27 HG3 -0.14 0.07 -0.04 -0.04 2.39 2.23 3kdiA1 GLN 27 HE21 -0.07 -0.06 -0.04 -0.04 6.97 6.76 3kdiA1 GLN 27 HE22 -0.08 0.02 0.02 -0.04 7.69 7.60 3kdiA1 PHE 28 H -0.79 -0.00 0.11 -0.55 8.34 7.10 3kdiA1 PHE 28 HA -0.04 0.13 0.32 -0.75 4.62 4.28 3kdiA1 PHE 28 HB2 -0.03 -0.04 -0.10 -0.04 3.15 2.94 3kdiA1 PHE 28 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.97 3kdiA1 PHE 28 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.18 3kdiA1 PHE 28 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 3kdiA1 PHE 28 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 3kdiA1 GLU 29 H 0.11 0.16 0.06 -0.55 8.60 8.38 3kdiA1 GLU 29 HA 0.04 0.24 0.88 -0.75 4.29 4.70 3kdiA1 GLU 29 HB2 0.01 0.05 -0.06 -0.04 2.09 2.04 3kdiA1 GLU 29 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 3kdiA1 GLU 29 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 3kdiA1 GLU 29 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21 3kdiA1 PRO 30 HA 0.02 -0.02 0.29 -0.51 4.44 4.22 3kdiA1 PRO 30 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 3kdiA1 PRO 30 HB3 0.01 0.00 0.03 -0.04 2.02 2.03 3kdiA1 PRO 30 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3kdiA1 PRO 30 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 3kdiA1 PRO 30 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 3kdiA1 PRO 30 HD3 0.05 0.30 0.09 -0.04 3.65 4.05 3kdiA1 ASP 31 H 0.00 0.22 0.16 -0.55 8.40 8.23 3kdiA1 ASP 31 HA 0.01 0.13 0.56 -0.75 4.63 4.57 3kdiA1 ASP 31 HB2 0.01 0.22 -0.29 -0.04 2.71 2.61 3kdiA1 ASP 31 HB3 0.01 -0.09 0.04 -0.04 2.70 2.62 3kdiA1 PRO 32 HA 0.00 0.10 0.57 -0.51 4.44 4.61 3kdiA1 PRO 32 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 3kdiA1 PRO 32 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 3kdiA1 PRO 32 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 3kdiA1 PRO 32 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 3kdiA1 PRO 32 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 3kdiA1 PRO 32 HD3 0.00 0.18 0.12 -0.04 3.65 3.92 3kdiA1 THR 33 H 0.01 0.08 -0.10 -0.55 8.28 7.72 3kdiA1 THR 33 HA 0.01 0.18 0.62 -0.75 4.39 4.44 3kdiA1 THR 33 HB 0.02 0.03 0.16 -0.04 4.32 4.48 3kdiA1 THR 33 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 3kdiA1 THR 34 H 0.02 0.19 -0.40 -0.55 8.28 7.53 3kdiA1 THR 34 HA 0.04 0.15 1.25 -0.75 4.39 5.08 3kdiA1 THR 34 HB 0.04 0.05 0.05 -0.04 4.32 4.43 3kdiA1 THR 34 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.99 3kdiA1 CYS 35 H 0.08 0.71 0.33 -0.55 8.50 9.07 3kdiA1 CYS 35 HA 0.02 0.11 0.86 -0.75 4.58 4.81 3kdiA1 CYS 35 HB2 0.08 -0.03 -0.02 -0.04 2.97 2.96 3kdiA1 CYS 35 HB3 0.17 0.03 0.06 -0.04 2.97 3.19 3kdiA1 THR 36 H -0.08 0.20 0.21 -0.55 8.28 8.06 3kdiA1 THR 36 HA -0.19 0.46 1.12 -0.75 4.39 5.02 3kdiA1 THR 36 HB -0.11 0.04 0.12 -0.04 4.32 4.33 3kdiA1 THR 36 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3kdiA1 SER 37 H -0.52 0.47 0.38 -0.55 8.46 8.24 3kdiA1 SER 37 HA -0.32 0.07 0.58 -0.75 4.49 4.06 3kdiA1 SER 37 HB2 -0.26 0.09 -0.24 -0.04 3.95 3.49 3kdiA1 SER 37 HB3 -0.79 -0.04 -0.11 -0.04 3.93 2.96 3kdiA1 LEU 38 H -0.10 0.21 0.19 -0.55 8.37 8.12 3kdiA1 LEU 38 HA 0.04 0.25 1.07 -0.75 4.35 4.95 3kdiA1 LEU 38 HB2 0.27 0.03 -0.04 -0.04 1.64 1.85 3kdiA1 LEU 38 HB3 0.07 -0.05 0.11 -0.04 1.64 1.73 3kdiA1 LEU 38 HG 0.00 0.03 -0.36 -0.04 1.64 1.27 3kdiA1 LEU 38 HD13 -0.13 0.01 -0.16 -0.04 0.93 0.62 3kdiA1 LEU 38 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 3kdiA1 ILE 39 H 0.06 0.94 0.39 -0.55 8.25 9.09 3kdiA1 ILE 39 HA 0.04 0.15 1.03 -0.75 4.18 4.64 3kdiA1 ILE 39 HB 0.11 0.03 0.06 -0.04 1.89 2.05 3kdiA1 ILE 39 HG12 0.15 0.00 -0.20 -0.04 1.49 1.40 3kdiA1 ILE 39 HG13 0.16 -0.03 -0.05 -0.04 1.21 1.25 3kdiA1 ILE 39 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 3kdiA1 ILE 39 HD13 0.08 0.05 -0.13 -0.04 0.88 0.84 3kdiA1 THR 40 H 0.03 0.22 0.23 -0.55 8.28 8.21 3kdiA1 THR 40 HA 0.03 0.41 1.11 -0.75 4.39 5.18 3kdiA1 THR 40 HB 0.02 -0.04 -0.06 -0.04 4.32 4.19 3kdiA1 THR 40 HG23 0.00 -0.00 -0.25 -0.04 1.22 0.93 3kdiA1 GLN 41 H 0.04 0.38 0.21 -0.55 8.47 8.56 3kdiA1 GLN 41 HA 0.01 0.10 0.81 -0.75 4.36 4.54 3kdiA1 GLN 41 HB2 0.04 0.05 -0.21 -0.04 2.15 1.99 3kdiA1 GLN 41 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 3kdiA1 GLN 41 HG2 0.03 0.07 -0.24 -0.04 2.40 2.22 3kdiA1 GLN 41 HG3 0.01 0.02 -0.54 -0.04 2.39 1.84 3kdiA1 GLN 41 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 3kdiA1 GLN 41 HE22 -0.00 0.15 -0.04 -0.04 7.69 7.76 3kdiA1 ARG 42 H -0.02 0.17 0.16 -0.55 8.46 8.22 3kdiA1 ARG 42 HA 0.04 0.31 1.05 -0.75 4.34 4.98 3kdiA1 ARG 42 HB2 -0.07 -0.04 0.10 -0.04 1.90 1.85 3kdiA1 ARG 42 HB3 -0.15 -0.01 0.13 -0.04 1.80 1.73 3kdiA1 ARG 42 HG2 -0.43 0.00 -0.24 -0.04 1.67 0.97 3kdiA1 ARG 42 HG3 0.06 0.05 -0.05 -0.04 1.67 1.69 3kdiA1 ARG 42 HD2 -0.35 0.00 -0.06 -0.04 3.22 2.77 3kdiA1 ARG 42 HD3 -1.00 -0.02 -0.11 -0.04 3.22 2.05 3kdiA1 ILE 43 H 0.03 0.85 0.43 -0.55 8.25 9.02 3kdiA1 ILE 43 HA -0.04 0.16 0.89 -0.75 4.18 4.44 3kdiA1 ILE 43 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 3kdiA1 ILE 43 HG12 0.01 0.05 -0.10 -0.04 1.49 1.40 3kdiA1 ILE 43 HG13 0.02 -0.01 -0.41 -0.04 1.21 0.76 3kdiA1 ILE 43 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 3kdiA1 ILE 43 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 3kdiA1 HIS 44 H 0.03 0.23 0.07 -0.55 8.41 8.19 3kdiA1 HIS 44 HA 0.12 0.06 0.83 -0.75 4.63 4.90 3kdiA1 HIS 44 HB2 0.02 0.04 0.21 -0.04 3.26 3.49 3kdiA1 HIS 44 HB3 0.04 0.04 0.17 -0.04 3.20 3.41 3kdiA1 HIS 44 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 3kdiA1 HIS 44 HE1 -0.28 -0.03 -0.08 -0.04 7.75 7.31 3kdiA1 ALA 45 H 0.12 0.45 -0.08 -0.55 8.40 8.34 3kdiA1 ALA 45 HA 0.09 0.15 0.47 -0.75 4.34 4.30 3kdiA1 ALA 45 HB3 0.06 0.03 -0.18 -0.04 1.41 1.28 3kdiA1 PRO 46 HA 0.04 0.08 0.43 -0.51 4.44 4.48 3kdiA1 PRO 46 HB2 0.03 -0.14 -0.00 -0.04 2.28 2.13 3kdiA1 PRO 46 HB3 0.02 0.04 0.11 -0.04 2.02 2.16 3kdiA1 PRO 46 HG2 0.03 0.10 0.06 -0.04 2.03 2.18 3kdiA1 PRO 46 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3kdiA1 PRO 46 HD2 0.05 0.17 0.18 -0.04 3.68 4.03 3kdiA1 PRO 46 HD3 0.06 0.23 0.16 -0.04 3.65 4.06 3kdiA1 ALA 47 H 0.00 0.19 0.14 -0.55 8.40 8.18 3kdiA1 ALA 47 HA 0.06 0.08 0.45 -0.75 4.34 4.18 3kdiA1 ALA 47 HB3 -0.03 0.04 0.04 -0.04 1.41 1.41 3kdiA1 SER 48 H 0.03 0.05 -0.23 -0.55 8.46 7.77 3kdiA1 SER 48 HA 0.10 0.11 0.36 -0.75 4.49 4.31 3kdiA1 SER 48 HB2 0.04 0.07 0.03 -0.04 3.95 4.06 3kdiA1 SER 48 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 3kdiA1 VAL 49 H 0.05 0.15 -0.51 -0.55 8.24 7.38 3kdiA1 VAL 49 HA 0.03 0.17 0.78 -0.75 4.13 4.36 3kdiA1 VAL 49 HB 0.04 0.06 0.05 -0.04 2.12 2.22 3kdiA1 VAL 49 HG13 0.01 0.06 -0.07 -0.04 0.97 0.93 3kdiA1 VAL 49 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 3kdiA1 VAL 50 H 0.07 0.27 -0.08 -0.55 8.24 7.95 3kdiA1 VAL 50 HA -0.01 0.11 0.22 -0.75 4.13 3.70 3kdiA1 VAL 50 HB 0.09 -0.07 0.05 -0.04 2.12 2.15 3kdiA1 VAL 50 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.74 3kdiA1 VAL 50 HG23 0.04 0.05 -0.15 -0.04 0.95 0.84 3kdiA1 TRP 51 H 0.25 0.53 -0.01 -0.55 7.97 8.19 3kdiA1 TRP 51 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 3kdiA1 TRP 51 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.23 3kdiA1 TRP 51 HB3 -0.02 0.16 0.07 -0.04 3.23 3.41 3kdiA1 TRP 51 HD1 -0.02 0.05 -0.08 -0.04 7.22 7.13 3kdiA1 TRP 51 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 3kdiA1 TRP 51 HE3 0.01 0.04 -0.08 -0.04 7.59 7.51 3kdiA1 TRP 51 HZ2 -0.03 -0.07 -0.16 -0.04 7.44 7.13 3kdiA1 TRP 51 HZ3 0.04 0.08 -0.40 -0.04 7.13 6.81 3kdiA1 TRP 51 HH2 0.00 0.07 -0.40 -0.04 7.19 6.82 3kdiA1 PRO 52 HA -0.36 -0.03 0.30 -0.51 4.44 3.83 3kdiA1 PRO 52 HB2 -0.06 0.12 -0.09 -0.04 2.28 2.21 3kdiA1 PRO 52 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 3kdiA1 PRO 52 HG2 0.03 0.21 0.07 -0.04 2.03 2.31 3kdiA1 PRO 52 HG3 0.08 -0.08 0.02 -0.04 2.03 2.00 3kdiA1 PRO 52 HD2 0.06 0.28 -0.81 -0.04 3.68 3.16 3kdiA1 PRO 52 HD3 0.24 0.03 -0.12 -0.04 3.65 3.75 3kdiA1 LEU 53 H -0.11 0.39 -0.44 -0.55 8.37 7.66 3kdiA1 LEU 53 HA -0.10 0.07 0.46 -0.75 4.35 4.03 3kdiA1 LEU 53 HB2 -0.21 0.15 0.07 -0.04 1.64 1.60 3kdiA1 LEU 53 HB3 -0.28 -0.06 -0.04 -0.04 1.64 1.22 3kdiA1 LEU 53 HG -0.08 0.10 -0.02 -0.04 1.64 1.59 3kdiA1 LEU 53 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3kdiA1 LEU 53 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 3kdiA1 ILE 54 H -0.19 0.29 -0.20 -0.55 8.25 7.60 3kdiA1 ILE 54 HA 0.01 0.08 0.46 -0.75 4.18 3.98 3kdiA1 ILE 54 HB -0.16 0.09 0.07 -0.04 1.89 1.85 3kdiA1 ILE 54 HG12 0.03 -0.04 -0.13 -0.04 1.49 1.31 3kdiA1 ILE 54 HG13 -0.17 0.01 -0.13 -0.04 1.21 0.88 3kdiA1 ILE 54 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.66 3kdiA1 ILE 54 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.73 3kdiA1 ARG 55 H -0.69 0.78 0.06 -0.55 8.46 8.06 3kdiA1 ARG 55 HA -0.54 -0.02 0.25 -0.75 4.34 3.28 3kdiA1 ARG 55 HB2 -2.00 -0.02 -0.04 -0.04 1.90 -0.20 3kdiA1 ARG 55 HB3 -0.67 0.03 -0.05 -0.04 1.80 1.07 3kdiA1 ARG 55 HG2 -0.28 -0.05 -0.05 -0.04 1.67 1.25 3kdiA1 ARG 55 HG3 -0.24 0.01 -0.07 -0.04 1.67 1.33 3kdiA1 ARG 55 HD2 -0.28 0.05 0.10 -0.04 3.22 3.06 3kdiA1 ARG 55 HD3 -0.30 -0.06 -0.03 -0.04 3.22 2.78 3kdiA1 ARG 56 H -0.18 0.31 -0.80 -0.55 8.46 7.23 3kdiA1 ARG 56 HA -0.06 -0.02 0.55 -0.75 4.34 4.05 3kdiA1 ARG 56 HB2 -0.09 0.17 0.06 -0.04 1.90 1.99 3kdiA1 ARG 56 HB3 -0.06 0.14 0.09 -0.04 1.80 1.92 3kdiA1 ARG 56 HG2 -0.06 0.06 -0.03 -0.04 1.67 1.60 3kdiA1 ARG 56 HG3 -0.05 -0.19 -0.17 -0.04 1.67 1.22 3kdiA1 ARG 56 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.12 3kdiA1 ARG 56 HD3 -0.05 0.06 -0.03 -0.04 3.22 3.16 3kdiA1 PHE 57 H 0.10 0.22 0.17 -0.55 8.34 8.28 3kdiA1 PHE 57 HA -0.11 0.17 0.06 -0.75 4.62 3.98 3kdiA1 PHE 57 HB2 -0.07 0.15 0.03 -0.04 3.15 3.22 3kdiA1 PHE 57 HB3 -0.06 -0.09 -0.01 -0.04 3.06 2.86 3kdiA1 PHE 57 HD2 -0.07 0.03 -0.21 -0.04 7.28 6.99 3kdiA1 PHE 57 HE2 -0.12 -0.04 -0.31 -0.04 7.38 6.86 3kdiA1 PHE 57 HZ -0.03 -0.03 -0.52 -0.04 7.32 6.70 3kdiA1 ASP 58 H 0.00 0.10 -0.23 -0.55 8.40 7.72 3kdiA1 ASP 58 HA -0.18 0.10 0.44 -0.75 4.63 4.24 3kdiA1 ASP 58 HB2 -0.04 -0.05 0.12 -0.04 2.71 2.70 3kdiA1 ASP 58 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 3kdiA1 ASN 59 H -0.11 0.39 -0.61 -0.55 8.53 7.65 3kdiA1 ASN 59 HA -0.09 0.19 0.93 -0.75 4.76 5.04 3kdiA1 ASN 59 HB2 -0.05 -0.07 -0.23 -0.04 2.88 2.48 3kdiA1 ASN 59 HB3 -0.05 0.13 0.09 -0.04 2.79 2.91 3kdiA1 ASN 59 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 3kdiA1 ASN 59 HD22 -0.05 0.17 0.09 -0.04 7.74 7.90 3kdiA1 PRO 60 HA -0.24 0.18 0.46 -0.51 4.44 4.33 3kdiA1 PRO 60 HB2 -0.27 -0.02 -0.20 -0.04 2.28 1.75 3kdiA1 PRO 60 HB3 -0.30 0.04 -0.02 -0.04 2.02 1.70 3kdiA1 PRO 60 HG2 -0.30 -0.03 -0.13 -0.04 2.03 1.54 3kdiA1 PRO 60 HG3 -0.39 0.15 -0.08 -0.04 2.03 1.67 3kdiA1 PRO 60 HD2 -0.19 0.06 -0.19 -0.04 3.68 3.31 3kdiA1 PRO 60 HD3 -0.25 0.12 -0.45 -0.04 3.65 3.03 3kdiA1 GLU 61 H -0.15 0.14 -0.37 -0.55 8.60 7.67 3kdiA1 GLU 61 HA -0.16 0.12 0.25 -0.75 4.29 3.75 3kdiA1 GLU 61 HB2 -0.08 0.25 -0.21 -0.04 2.09 2.01 3kdiA1 GLU 61 HB3 -0.10 -0.15 -0.31 -0.04 1.99 1.38 3kdiA1 GLU 61 HG2 -0.06 0.04 -0.28 -0.04 2.34 2.00 3kdiA1 GLU 61 HG3 -0.05 0.07 -0.08 -0.04 2.34 2.23 3kdiA1 ARG 62 H -0.07 0.23 -0.54 -0.55 8.46 7.53 3kdiA1 ARG 62 HA -0.00 0.02 0.35 -0.75 4.34 3.95 3kdiA1 ARG 62 HB2 0.05 0.23 0.09 -0.04 1.90 2.24 3kdiA1 ARG 62 HB3 0.11 0.00 -0.13 -0.04 1.80 1.74 3kdiA1 ARG 62 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 3kdiA1 ARG 62 HG3 -0.06 -0.00 0.00 -0.04 1.67 1.57 3kdiA1 ARG 62 HD2 -0.29 -0.08 -0.08 -0.04 3.22 2.73 3kdiA1 ARG 62 HD3 -0.07 0.04 -0.07 -0.04 3.22 3.07 3kdiA1 TYR 63 H -0.21 0.17 -0.25 -0.55 8.29 7.45 3kdiA1 TYR 63 HA -0.03 0.23 0.81 -0.75 4.56 4.82 3kdiA1 TYR 63 HB2 -0.01 -0.05 -0.29 -0.04 3.06 2.67 3kdiA1 TYR 63 HB3 -0.03 0.00 -0.27 -0.04 2.98 2.64 3kdiA1 TYR 63 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.99 3kdiA1 TYR 63 HE2 -0.02 0.07 -0.16 -0.04 6.85 6.70 3kdiA1 LYS 64 H -0.59 0.59 0.11 -0.55 8.42 7.98 3kdiA1 LYS 64 HA -0.24 0.00 0.62 -0.75 4.32 3.94 3kdiA1 LYS 64 HB2 -0.35 0.14 -0.03 -0.04 1.87 1.59 3kdiA1 LYS 64 HB3 -0.17 -0.16 -0.11 -0.04 1.79 1.30 3kdiA1 LYS 64 HG2 -0.21 -0.05 -0.03 -0.04 1.46 1.14 3kdiA1 LYS 64 HG3 -0.93 0.06 -0.04 -0.04 1.46 0.52 3kdiA1 LYS 64 HD2 -0.29 -0.01 -0.10 -0.04 1.69 1.24 3kdiA1 LYS 64 HD3 -0.14 -0.07 -0.12 -0.04 1.68 1.31 3kdiA1 LYS 64 HE2 0.04 -0.02 -0.11 -0.04 2.99 2.86 3kdiA1 LYS 64 HE3 -0.09 0.07 -0.09 -0.04 2.99 2.84 3kdiA1 HIS 65 H -0.02 0.06 0.11 -0.55 8.41 8.01 3kdiA1 HIS 65 HA -0.22 0.18 0.06 -0.75 4.63 3.90 3kdiA1 HIS 65 HB2 -0.23 0.06 -0.02 -0.04 3.26 3.03 3kdiA1 HIS 65 HB3 -0.53 -0.09 0.07 -0.04 3.20 2.60 3kdiA1 HIS 65 HD2 -0.17 0.04 -0.00 -0.04 6.97 6.79 3kdiA1 HIS 65 HE1 -0.34 -0.02 -0.06 -0.04 7.75 7.29 3kdiA1 PHE 66 H 0.03 -0.00 -0.14 -0.55 8.34 7.67 3kdiA1 PHE 66 HA -0.09 0.27 0.72 -0.75 4.62 4.77 3kdiA1 PHE 66 HB2 -0.02 -0.04 -0.02 -0.04 3.15 3.03 3kdiA1 PHE 66 HB3 -0.01 -0.09 0.15 -0.04 3.06 3.06 3kdiA1 PHE 66 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 3kdiA1 PHE 66 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 3kdiA1 PHE 66 HZ -0.00 0.00 -0.04 -0.04 7.32 7.23 3kdiA1 VAL 67 H -0.08 0.39 -0.52 -0.55 8.24 7.47 3kdiA1 VAL 67 HA -0.03 0.05 0.55 -0.75 4.13 3.95 3kdiA1 VAL 67 HB -0.14 0.15 -0.12 -0.04 2.12 1.97 3kdiA1 VAL 67 HG13 -0.12 -0.02 -0.36 -0.04 0.97 0.44 3kdiA1 VAL 67 HG23 -0.09 -0.05 -0.26 -0.04 0.95 0.50 3kdiA1 LYS 68 H -0.03 0.60 0.36 -0.55 8.42 8.80 3kdiA1 LYS 68 HA -0.05 0.17 0.70 -0.75 4.32 4.39 3kdiA1 LYS 68 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 3kdiA1 LYS 68 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 3kdiA1 LYS 68 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.32 3kdiA1 LYS 68 HG3 -0.01 0.03 -0.22 -0.04 1.46 1.22 3kdiA1 LYS 68 HD2 0.01 -0.16 -0.04 -0.04 1.69 1.46 3kdiA1 LYS 68 HD3 -0.00 0.16 -0.21 -0.04 1.68 1.59 3kdiA1 LYS 68 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3kdiA1 LYS 68 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3kdiA1 ARG 69 H -0.05 0.33 0.29 -0.55 8.46 8.49 3kdiA1 ARG 69 HA -0.05 0.19 0.63 -0.75 4.34 4.35 3kdiA1 ARG 69 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 3kdiA1 ARG 69 HB3 -0.03 0.10 -0.14 -0.04 1.80 1.69 3kdiA1 ARG 69 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 3kdiA1 ARG 69 HG3 -0.03 -0.01 -0.15 -0.04 1.67 1.43 3kdiA1 ARG 69 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.09 3kdiA1 ARG 69 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 3kdiA1 CYS 70 H -0.06 0.33 0.19 -0.55 8.50 8.40 3kdiA1 CYS 70 HA -0.08 0.34 0.76 -0.75 4.58 4.84 3kdiA1 CYS 70 HB2 -0.14 -0.01 -0.07 -0.04 2.97 2.71 3kdiA1 CYS 70 HB3 -0.14 -0.10 -0.10 -0.04 2.97 2.59 3kdiA1 ARG 71 H -0.07 0.37 0.32 -0.55 8.46 8.53 3kdiA1 ARG 71 HA -0.05 0.22 0.75 -0.75 4.34 4.50 3kdiA1 ARG 71 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 3kdiA1 ARG 71 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.67 3kdiA1 ARG 71 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.54 3kdiA1 ARG 71 HG3 -0.02 0.08 -0.35 -0.04 1.67 1.34 3kdiA1 ARG 71 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3kdiA1 ARG 71 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3kdiA1 LEU 72 H -0.01 0.14 0.17 -0.55 8.37 8.13 3kdiA1 LEU 72 HA 0.03 0.13 0.80 -0.75 4.35 4.56 3kdiA1 LEU 72 HB2 0.02 -0.00 0.13 -0.04 1.64 1.75 3kdiA1 LEU 72 HB3 0.05 0.07 -0.02 -0.04 1.64 1.69 3kdiA1 LEU 72 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 3kdiA1 LEU 72 HD13 0.07 0.02 -0.22 -0.04 0.93 0.76 3kdiA1 LEU 72 HD23 0.21 -0.00 -0.24 -0.04 0.89 0.81 3kdiA1 ILE 73 H 0.05 0.69 0.47 -0.55 8.25 8.90 3kdiA1 ILE 73 HA 0.02 0.19 0.90 -0.75 4.18 4.54 3kdiA1 ILE 73 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 3kdiA1 ILE 73 HG12 0.04 0.08 -0.18 -0.04 1.49 1.39 3kdiA1 ILE 73 HG13 0.04 0.01 -0.21 -0.04 1.21 1.01 3kdiA1 ILE 73 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 3kdiA1 ILE 73 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.73 3kdiA1 SER 74 H 0.05 0.26 0.26 -0.55 8.46 8.50 3kdiA1 SER 74 HA 0.03 0.08 0.54 -0.75 4.49 4.38 3kdiA1 SER 74 HB2 0.03 0.18 -0.05 -0.04 3.95 4.07 3kdiA1 SER 74 HB3 0.05 -0.08 -0.00 -0.04 3.93 3.85 3kdiA1 GLY 75 H 0.02 0.12 0.15 -0.55 8.43 8.17 3kdiA1 GLY 75 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 3kdiA1 GLY 75 HA3 0.01 0.09 0.55 -0.51 4.01 4.16 3kdiA1 ASP 76 H -0.00 0.08 0.13 -0.55 8.40 8.07 3kdiA1 ASP 76 HA 0.02 0.28 0.91 -0.75 4.63 5.08 3kdiA1 ASP 76 HB2 0.00 -0.03 0.05 -0.04 2.71 2.69 3kdiA1 ASP 76 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 3kdiA1 GLY 77 H 0.01 0.10 0.05 -0.55 8.43 8.04 3kdiA1 GLY 77 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 3kdiA1 GLY 77 HA3 0.01 0.26 0.91 -0.51 4.01 4.67 3kdiA1 ASP 78 H -0.04 -0.09 -0.01 -0.55 8.40 7.72 3kdiA1 ASP 78 HA -0.07 0.23 0.83 -0.75 4.63 4.87 3kdiA1 ASP 78 HB2 -0.03 -0.00 0.03 -0.04 2.71 2.66 3kdiA1 ASP 78 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.74 3kdiA1 VAL 79 H -0.07 0.09 0.09 -0.55 8.24 7.80 3kdiA1 VAL 79 HA -0.11 0.08 0.29 -0.75 4.13 3.63 3kdiA1 VAL 79 HB -0.02 0.17 -0.02 -0.04 2.12 2.21 3kdiA1 VAL 79 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 3kdiA1 VAL 79 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 3kdiA1 GLY 80 H -0.08 0.78 0.40 -0.55 8.43 8.98 3kdiA1 GLY 80 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 3kdiA1 GLY 80 HA3 -0.02 0.08 0.62 -0.51 4.01 4.18 3kdiA1 SER 81 H -0.15 0.33 -0.03 -0.55 8.46 8.07 3kdiA1 SER 81 HA 0.01 0.15 0.68 -0.75 4.49 4.57 3kdiA1 SER 81 HB2 -0.30 0.00 0.04 -0.04 3.95 3.65 3kdiA1 SER 81 HB3 0.09 0.08 0.05 -0.04 3.93 4.11 3kdiA1 VAL 82 H 0.11 0.51 0.32 -0.55 8.24 8.63 3kdiA1 VAL 82 HA 0.27 0.36 1.17 -0.75 4.13 5.17 3kdiA1 VAL 82 HB 0.08 -0.08 0.06 -0.04 2.12 2.14 3kdiA1 VAL 82 HG13 0.09 -0.00 -0.20 -0.04 0.97 0.82 3kdiA1 VAL 82 HG23 0.08 0.02 -0.26 -0.04 0.95 0.75 3kdiA1 ARG 83 H 0.21 0.70 0.36 -0.55 8.46 9.17 3kdiA1 ARG 83 HA -0.00 0.15 1.19 -0.75 4.34 4.93 3kdiA1 ARG 83 HB2 -0.26 0.05 -0.07 -0.04 1.90 1.58 3kdiA1 ARG 83 HB3 -0.42 -0.02 -0.15 -0.04 1.80 1.17 3kdiA1 ARG 83 HG2 -0.39 0.01 0.02 -0.04 1.67 1.26 3kdiA1 ARG 83 HG3 -0.29 -0.08 -0.22 -0.04 1.67 1.04 3kdiA1 ARG 83 HD2 -0.60 -0.03 -0.12 -0.04 3.22 2.44 3kdiA1 ARG 83 HD3 -1.69 0.26 -0.05 -0.04 3.22 1.70 3kdiA1 GLU 84 H -0.05 0.63 0.33 -0.55 8.60 8.97 3kdiA1 GLU 84 HA -0.01 0.19 0.99 -0.75 4.29 4.71 3kdiA1 GLU 84 HB2 0.00 -0.01 0.03 -0.04 2.09 2.06 3kdiA1 GLU 84 HB3 -0.02 0.01 0.19 -0.04 1.99 2.12 3kdiA1 GLU 84 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3kdiA1 GLU 84 HG3 -0.02 0.03 -0.34 -0.04 2.34 1.97 3kdiA1 VAL 85 H -0.03 0.75 0.35 -0.55 8.24 8.75 3kdiA1 VAL 85 HA -0.09 0.26 1.09 -0.75 4.13 4.64 3kdiA1 VAL 85 HB -0.07 -0.06 0.12 -0.04 2.12 2.06 3kdiA1 VAL 85 HG13 -0.09 -0.01 -0.28 -0.04 0.97 0.55 3kdiA1 VAL 85 HG23 -0.18 0.00 -0.19 -0.04 0.95 0.54 3kdiA1 THR 86 H -0.05 0.83 0.38 -0.55 8.28 8.89 3kdiA1 THR 86 HA -0.01 0.17 1.15 -0.75 4.39 4.94 3kdiA1 THR 86 HB -0.03 -0.07 0.22 -0.04 4.32 4.40 3kdiA1 THR 86 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 3kdiA1 VAL 87 H -0.01 0.49 0.15 -0.55 8.24 8.32 3kdiA1 VAL 87 HA 0.01 0.18 0.68 -0.75 4.13 4.25 3kdiA1 VAL 87 HB -0.02 -0.11 -0.30 -0.04 2.12 1.65 3kdiA1 VAL 87 HG13 -0.01 0.00 -0.33 -0.04 0.97 0.59 3kdiA1 VAL 87 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 3kdiA1 ILE 88 H 0.08 0.26 0.19 -0.55 8.25 8.24 3kdiA1 ILE 88 HA 0.03 -0.01 0.43 -0.75 4.18 3.88 3kdiA1 ILE 88 HB 0.19 0.07 0.18 -0.04 1.89 2.29 3kdiA1 ILE 88 HG12 0.04 -0.06 0.08 -0.04 1.49 1.51 3kdiA1 ILE 88 HG13 0.04 0.03 -0.01 -0.04 1.21 1.24 3kdiA1 ILE 88 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 3kdiA1 ILE 88 HD13 0.11 0.01 -0.01 -0.04 0.88 0.94 3kdiA1 SER 89 H 0.02 0.07 0.19 -0.55 8.46 8.19 3kdiA1 SER 89 HA 0.00 0.06 0.53 -0.75 4.49 4.32 3kdiA1 SER 89 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 3kdiA1 SER 89 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 3kdiA1 GLY 90 H -0.00 0.06 0.18 -0.55 8.43 8.12 3kdiA1 GLY 90 HA2 -0.01 -0.05 0.42 -0.51 4.01 3.86 3kdiA1 GLY 90 HA3 0.00 0.14 0.83 -0.51 4.01 4.47 3kdiA1 LEU 91 H -0.02 0.23 0.27 -0.55 8.37 8.30 3kdiA1 LEU 91 HA -0.05 0.10 0.49 -0.75 4.35 4.13 3kdiA1 LEU 91 HB2 -0.05 0.21 -0.18 -0.04 1.64 1.59 3kdiA1 LEU 91 HB3 -0.06 -0.13 0.07 -0.04 1.64 1.47 3kdiA1 LEU 91 HG -0.12 0.28 0.02 -0.04 1.64 1.78 3kdiA1 LEU 91 HD13 -0.22 0.03 -0.04 -0.04 0.93 0.67 3kdiA1 LEU 91 HD23 -0.29 -0.04 0.07 -0.04 0.89 0.58 3kdiA1 PRO 92 HA -0.10 0.12 0.61 -0.51 4.44 4.57 3kdiA1 PRO 92 HB2 -0.24 -0.03 0.07 -0.04 2.28 2.03 3kdiA1 PRO 92 HB3 -0.29 0.02 0.15 -0.04 2.02 1.86 3kdiA1 PRO 92 HG2 -0.78 0.03 0.05 -0.04 2.03 1.29 3kdiA1 PRO 92 HG3 -0.32 0.05 0.04 -0.04 2.03 1.77 3kdiA1 PRO 92 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 3kdiA1 PRO 92 HD3 -0.06 0.15 0.14 -0.04 3.65 3.83 3kdiA1 ALA 93 H -0.03 0.27 -0.75 -0.55 8.40 7.34 3kdiA1 ALA 93 HA 0.04 0.14 0.66 -0.75 4.34 4.43 3kdiA1 ALA 93 HB3 0.03 -0.00 -0.13 -0.04 1.41 1.27 3kdiA1 SER 94 H 0.05 0.60 0.40 -0.55 8.46 8.95 3kdiA1 SER 94 HA 0.00 0.26 0.91 -0.75 4.49 4.91 3kdiA1 SER 94 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 3kdiA1 SER 94 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 3kdiA1 THR 95 H 0.07 0.26 0.23 -0.55 8.28 8.29 3kdiA1 THR 95 HA 0.02 0.38 0.98 -0.75 4.39 5.02 3kdiA1 THR 95 HB 0.03 -0.09 -0.18 -0.04 4.32 4.03 3kdiA1 THR 95 HG23 0.04 -0.17 -0.11 -0.04 1.22 0.93 3kdiA1 SER 96 H 0.02 0.62 0.37 -0.55 8.46 8.92 3kdiA1 SER 96 HA 0.23 0.15 0.96 -0.75 4.49 5.07 3kdiA1 SER 96 HB2 -0.15 -0.01 -0.15 -0.04 3.95 3.60 3kdiA1 SER 96 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.83 3kdiA1 THR 97 H 0.16 0.77 0.26 -0.55 8.28 8.92 3kdiA1 THR 97 HA 0.06 0.38 1.17 -0.75 4.39 5.24 3kdiA1 THR 97 HB 0.08 -0.14 -0.07 -0.04 4.32 4.15 3kdiA1 THR 97 HG23 0.07 0.03 -0.19 -0.04 1.22 1.08 3kdiA1 GLU 98 H 0.08 0.63 0.34 -0.55 8.60 9.10 3kdiA1 GLU 98 HA 0.26 0.32 1.18 -0.75 4.29 5.29 3kdiA1 GLU 98 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.98 3kdiA1 GLU 98 HB3 0.30 0.04 -0.12 -0.04 1.99 2.16 3kdiA1 GLU 98 HG2 0.45 0.03 -0.27 -0.04 2.34 2.50 3kdiA1 GLU 98 HG3 0.15 -0.15 -0.64 -0.04 2.34 1.66 3kdiA1 ARG 99 H 0.34 0.62 0.38 -0.55 8.46 9.24 3kdiA1 ARG 99 HA 0.20 0.33 1.13 -0.75 4.34 5.25 3kdiA1 ARG 99 HB2 0.13 -0.04 -0.10 -0.04 1.90 1.86 3kdiA1 ARG 99 HB3 0.14 -0.02 0.06 -0.04 1.80 1.94 3kdiA1 ARG 99 HG2 0.04 0.01 -0.23 -0.04 1.67 1.45 3kdiA1 ARG 99 HG3 0.05 0.10 -0.17 -0.04 1.67 1.60 3kdiA1 ARG 99 HD2 0.07 -0.02 -0.09 -0.04 3.22 3.14 3kdiA1 ARG 99 HD3 0.06 -0.01 -0.08 -0.04 3.22 3.15 3kdiA1 LEU 100 H -0.27 0.69 0.30 -0.55 8.37 8.55 3kdiA1 LEU 100 HA -0.08 0.13 0.78 -0.75 4.35 4.42 3kdiA1 LEU 100 HB2 -1.69 0.04 0.03 -0.04 1.64 -0.01 3kdiA1 LEU 100 HB3 -0.49 -0.14 0.19 -0.04 1.64 1.16 3kdiA1 LEU 100 HG -0.17 -0.11 -0.29 -0.04 1.64 1.02 3kdiA1 LEU 100 HD13 -0.09 0.06 0.03 -0.04 0.93 0.89 3kdiA1 LEU 100 HD23 -0.33 -0.00 -0.36 -0.04 0.89 0.16 3kdiA1 GLU 101 H 0.12 0.56 0.49 -0.55 8.60 9.22 3kdiA1 GLU 101 HA 0.06 0.10 0.66 -0.75 4.29 4.35 3kdiA1 GLU 101 HB2 0.13 0.05 -0.06 -0.04 2.09 2.17 3kdiA1 GLU 101 HB3 0.10 -0.01 -0.00 -0.04 1.99 2.04 3kdiA1 GLU 101 HG2 0.13 0.09 -0.08 -0.04 2.34 2.43 3kdiA1 GLU 101 HG3 0.09 0.02 -0.11 -0.04 2.34 2.29 3kdiA1 PHE 102 H 0.17 0.36 0.29 -0.55 8.34 8.62 3kdiA1 PHE 102 HA 0.03 0.11 0.83 -0.75 4.62 4.84 3kdiA1 PHE 102 HB2 0.03 0.11 -0.23 -0.04 3.15 3.03 3kdiA1 PHE 102 HB3 0.05 -0.05 -0.02 -0.04 3.06 3.00 3kdiA1 PHE 102 HD2 0.04 -0.03 -0.20 -0.04 7.28 7.06 3kdiA1 PHE 102 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.19 3kdiA1 PHE 102 HZ 0.13 -0.04 -0.08 -0.04 7.32 7.29 3kdiA1 VAL 103 H -0.72 0.28 0.23 -0.55 8.24 7.49 3kdiA1 VAL 103 HA -0.01 0.29 0.85 -0.75 4.13 4.51 3kdiA1 VAL 103 HB -0.10 -0.07 0.09 -0.04 2.12 1.99 3kdiA1 VAL 103 HG13 0.19 -0.01 -0.08 -0.04 0.97 1.03 3kdiA1 VAL 103 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 3kdiA1 ASP 104 H 0.03 0.57 0.21 -0.55 8.40 8.67 3kdiA1 ASP 104 HA -0.13 0.14 0.86 -0.75 4.63 4.74 3kdiA1 ASP 104 HB2 -0.09 0.13 -0.07 -0.04 2.71 2.65 3kdiA1 ASP 104 HB3 -0.04 -0.07 0.24 -0.04 2.70 2.79 3kdiA1 ASP 105 H -0.02 0.25 0.09 -0.55 8.40 8.18 3kdiA1 ASP 105 HA -0.01 0.13 0.42 -0.75 4.63 4.41 3kdiA1 ASP 105 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3kdiA1 ASP 105 HB3 0.09 0.07 0.08 -0.04 2.70 2.90 3kdiA1 ASP 106 H -0.12 -0.02 -0.25 -0.55 8.40 7.46 3kdiA1 ASP 106 HA -0.20 0.22 0.76 -0.75 4.63 4.65 3kdiA1 ASP 106 HB2 -0.20 -0.04 0.08 -0.04 2.71 2.51 3kdiA1 ASP 106 HB3 -0.29 0.06 0.03 -0.04 2.70 2.46 3kdiA1 HIS 107 H -0.13 -0.03 -0.07 -0.55 8.41 7.63 3kdiA1 HIS 107 HA -0.20 0.20 0.73 -0.75 4.63 4.61 3kdiA1 HIS 107 HB2 -0.20 -0.04 0.03 -0.04 3.26 3.01 3kdiA1 HIS 107 HB3 -0.22 0.06 0.05 -0.04 3.20 3.04 3kdiA1 HIS 107 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 3kdiA1 HIS 107 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 3kdiA1 ARG 108 H -0.57 0.14 -0.18 -0.55 8.46 7.30 3kdiA1 ARG 108 HA -2.44 -0.00 0.34 -0.75 4.34 1.49 3kdiA1 ARG 108 HB2 -0.53 0.30 0.16 -0.04 1.90 1.79 3kdiA1 ARG 108 HB3 -0.97 -0.10 0.20 -0.04 1.80 0.89 3kdiA1 ARG 108 HG2 -1.77 0.01 -0.04 -0.04 1.67 -0.17 3kdiA1 ARG 108 HG3 -0.65 0.05 -0.34 -0.04 1.67 0.69 3kdiA1 ARG 108 HD2 -0.27 -0.02 -0.09 -0.04 3.22 2.80 3kdiA1 ARG 108 HD3 -0.23 -0.05 -0.02 -0.04 3.22 2.87 3kdiA1 VAL 109 H -0.36 0.23 0.18 -0.55 8.24 7.74 3kdiA1 VAL 109 HA 0.03 0.34 1.05 -0.75 4.13 4.80 3kdiA1 VAL 109 HB -0.12 -0.14 0.00 -0.04 2.12 1.82 3kdiA1 VAL 109 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.56 3kdiA1 VAL 109 HG23 -0.65 -0.00 -0.25 -0.04 0.95 0.01 3kdiA1 LEU 110 H 0.31 0.81 0.37 -0.55 8.37 9.31 3kdiA1 LEU 110 HA 0.41 0.13 0.49 -0.75 4.35 4.61 3kdiA1 LEU 110 HB2 0.22 0.17 0.35 -0.04 1.64 2.34 3kdiA1 LEU 110 HB3 0.50 -0.10 -0.22 -0.04 1.64 1.77 3kdiA1 LEU 110 HG 0.24 -0.00 -0.17 -0.04 1.64 1.67 3kdiA1 LEU 110 HD13 -0.15 0.03 -0.25 -0.04 0.93 0.52 3kdiA1 LEU 110 HD23 0.30 -0.02 -0.17 -0.04 0.89 0.96 3kdiA1 SER 111 H 0.29 0.50 0.40 -0.55 8.46 9.10 3kdiA1 SER 111 HA 0.17 0.30 1.08 -0.75 4.49 5.29 3kdiA1 SER 111 HB2 0.09 0.01 -0.13 -0.04 3.95 3.87 3kdiA1 SER 111 HB3 0.19 -0.15 0.05 -0.04 3.93 3.98 3kdiA1 PHE 112 H -0.02 0.49 0.41 -0.55 8.34 8.66 3kdiA1 PHE 112 HA 0.11 0.07 0.91 -0.75 4.62 4.97 3kdiA1 PHE 112 HB2 0.27 0.13 0.03 -0.04 3.15 3.54 3kdiA1 PHE 112 HB3 0.25 -0.02 -0.15 -0.04 3.06 3.09 3kdiA1 PHE 112 HD2 0.22 0.02 -0.24 -0.04 7.28 7.23 3kdiA1 PHE 112 HE2 0.17 -0.01 -0.20 -0.04 7.38 7.31 3kdiA1 PHE 112 HZ 0.14 -0.02 -0.16 -0.04 7.32 7.24 3kdiA1 ARG 113 H 0.34 0.46 0.40 -0.55 8.46 9.11 3kdiA1 ARG 113 HA 0.00 0.21 1.08 -0.75 4.34 4.89 3kdiA1 ARG 113 HB2 0.07 0.17 0.17 -0.04 1.90 2.27 3kdiA1 ARG 113 HB3 0.04 -0.05 -0.05 -0.04 1.80 1.70 3kdiA1 ARG 113 HG2 0.13 -0.07 0.07 -0.04 1.67 1.76 3kdiA1 ARG 113 HG3 0.13 0.06 -0.22 -0.04 1.67 1.59 3kdiA1 ARG 113 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 3kdiA1 ARG 113 HD3 0.07 -0.05 -0.04 -0.04 3.22 3.16 3kdiA1 VAL 114 H 0.24 0.62 0.30 -0.55 8.24 8.84 3kdiA1 VAL 114 HA 0.27 0.15 0.89 -0.75 4.13 4.69 3kdiA1 VAL 114 HB 0.27 -0.02 0.27 -0.04 2.12 2.59 3kdiA1 VAL 114 HG13 0.27 0.01 -0.02 -0.04 0.97 1.18 3kdiA1 VAL 114 HG23 0.25 -0.00 0.03 -0.04 0.95 1.18 3kdiA1 VAL 115 H 0.16 0.51 0.53 -0.55 8.24 8.89 3kdiA1 VAL 115 HA 0.09 0.14 0.80 -0.75 4.13 4.40 3kdiA1 VAL 115 HB 0.13 0.04 -0.12 -0.04 2.12 2.13 3kdiA1 VAL 115 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.79 3kdiA1 VAL 115 HG23 0.09 0.00 -0.07 -0.04 0.95 0.93 3kdiA1 GLY 116 H 0.12 0.13 0.37 -0.55 8.43 8.49 3kdiA1 GLY 116 HA2 -0.00 0.10 0.40 -0.51 4.01 3.99 3kdiA1 GLY 116 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 3kdiA1 GLY 117 H -0.01 0.17 0.14 -0.55 8.43 8.18 3kdiA1 GLY 117 HA2 0.03 0.01 0.23 -0.51 4.01 3.78 3kdiA1 GLY 117 HA3 0.11 0.17 0.84 -0.51 4.01 4.62 3kdiA1 GLU 118 H 0.05 0.14 0.13 -0.55 8.60 8.37 3kdiA1 GLU 118 HA -0.05 0.19 0.89 -0.75 4.29 4.57 3kdiA1 GLU 118 HB2 0.03 -0.13 0.33 -0.04 2.09 2.28 3kdiA1 GLU 118 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 3kdiA1 GLU 118 HG2 -0.01 0.06 0.01 -0.04 2.34 2.37 3kdiA1 GLU 118 HG3 0.01 -0.07 0.02 -0.04 2.34 2.25 3kdiA1 HIS 119 H -0.23 0.49 0.14 -0.55 8.41 8.27 3kdiA1 HIS 119 HA -0.03 0.20 0.48 -0.75 4.63 4.53 3kdiA1 HIS 119 HB2 -0.02 -0.04 0.21 -0.04 3.26 3.37 3kdiA1 HIS 119 HB3 -0.02 0.06 0.09 -0.04 3.20 3.29 3kdiA1 HIS 119 HD2 0.00 0.38 -0.12 -0.04 6.97 7.18 3kdiA1 HIS 119 HE1 0.04 0.13 -0.09 -0.04 7.75 7.80 3kdiA1 ARG 120 H 0.17 0.17 0.19 -0.55 8.46 8.44 3kdiA1 ARG 120 HA -0.02 0.25 0.94 -0.75 4.34 4.75 3kdiA1 ARG 120 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 3kdiA1 ARG 120 HB3 -0.01 -0.04 0.17 -0.04 1.80 1.89 3kdiA1 ARG 120 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.58 3kdiA1 ARG 120 HG3 -0.02 -0.02 -0.20 -0.04 1.67 1.39 3kdiA1 ARG 120 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.12 3kdiA1 ARG 120 HD3 -0.09 0.03 0.04 -0.04 3.22 3.15 3kdiA1 LEU 121 H 0.56 0.03 -0.04 -0.55 8.37 8.38 3kdiA1 LEU 121 HA 0.14 0.24 0.51 -0.75 4.35 4.48 3kdiA1 LEU 121 HB2 0.13 -0.03 0.15 -0.04 1.64 1.85 3kdiA1 LEU 121 HB3 0.15 0.04 0.12 -0.04 1.64 1.90 3kdiA1 LEU 121 HG 0.05 -0.07 0.02 -0.04 1.64 1.61 3kdiA1 LEU 121 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 3kdiA1 LEU 121 HD23 0.09 0.01 -0.13 -0.04 0.89 0.81 3kdiA1 LYS 122 H 0.07 0.53 0.04 -0.55 8.42 8.51 3kdiA1 LYS 122 HA 0.07 -0.00 0.36 -0.75 4.32 3.99 3kdiA1 LYS 122 HB2 0.03 0.09 0.12 -0.04 1.87 2.07 3kdiA1 LYS 122 HB3 0.04 0.02 -0.04 -0.04 1.79 1.76 3kdiA1 LYS 122 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 3kdiA1 LYS 122 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 3kdiA1 LYS 122 HD2 -0.06 -0.11 -0.31 -0.04 1.69 1.18 3kdiA1 LYS 122 HD3 -0.08 0.06 -0.04 -0.04 1.68 1.57 3kdiA1 LYS 122 HE2 -0.05 0.02 -0.08 -0.04 2.99 2.84 3kdiA1 LYS 122 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.77 3kdiA1 ASN 123 H 0.09 0.14 0.17 -0.55 8.53 8.39 3kdiA1 ASN 123 HA 0.08 0.12 0.36 -0.75 4.76 4.57 3kdiA1 ASN 123 HB2 0.06 0.08 -0.02 -0.04 2.88 2.95 3kdiA1 ASN 123 HB3 0.04 0.02 0.19 -0.04 2.79 3.00 3kdiA1 ASN 123 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.96 3kdiA1 ASN 123 HD22 0.03 0.01 -0.12 -0.04 7.74 7.62 3kdiA1 TYR 124 H 0.24 0.22 -0.13 -0.55 8.29 8.07 3kdiA1 TYR 124 HA 0.05 0.32 0.76 -0.75 4.56 4.93 3kdiA1 TYR 124 HB2 0.05 0.05 0.12 -0.04 3.06 3.24 3kdiA1 TYR 124 HB3 0.07 -0.15 0.16 -0.04 2.98 3.02 3kdiA1 TYR 124 HD2 -0.11 -0.07 -0.19 -0.04 7.15 6.74 3kdiA1 TYR 124 HE2 -0.49 -0.03 -0.17 -0.04 6.85 6.12 3kdiA1 LYS 125 H -0.55 0.63 0.50 -0.55 8.42 8.45 3kdiA1 LYS 125 HA -0.26 0.16 0.97 -0.75 4.32 4.44 3kdiA1 LYS 125 HB2 -0.06 0.03 -0.03 -0.04 1.87 1.76 3kdiA1 LYS 125 HB3 -0.12 -0.03 0.15 -0.04 1.79 1.75 3kdiA1 LYS 125 HG2 -0.11 -0.02 -0.27 -0.04 1.46 1.02 3kdiA1 LYS 125 HG3 -0.10 0.10 0.03 -0.04 1.46 1.45 3kdiA1 LYS 125 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 3kdiA1 LYS 125 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.52 3kdiA1 LYS 125 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3kdiA1 LYS 125 HE3 -0.06 0.04 -0.12 -0.04 2.99 2.82 3kdiA1 SER 126 H -0.46 0.53 0.41 -0.55 8.46 8.39 3kdiA1 SER 126 HA -0.12 0.31 1.28 -0.75 4.49 5.20 3kdiA1 SER 126 HB2 0.09 0.08 0.03 -0.04 3.95 4.10 3kdiA1 SER 126 HB3 -0.10 -0.06 -0.08 -0.04 3.93 3.65 3kdiA1 VAL 127 H 0.08 0.66 0.40 -0.55 8.24 8.83 3kdiA1 VAL 127 HA 0.06 0.21 1.07 -0.75 4.13 4.72 3kdiA1 VAL 127 HB -0.07 -0.08 0.10 -0.04 2.12 2.03 3kdiA1 VAL 127 HG13 -0.25 0.02 -0.21 -0.04 0.97 0.49 3kdiA1 VAL 127 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 3kdiA1 THR 128 H 0.19 0.83 0.38 -0.55 8.28 9.12 3kdiA1 THR 128 HA 0.30 0.38 1.23 -0.75 4.39 5.54 3kdiA1 THR 128 HB 0.28 -0.07 0.05 -0.04 4.32 4.54 3kdiA1 THR 128 HG23 0.22 0.00 -0.15 -0.04 1.22 1.26 3kdiA1 SER 129 H 0.30 0.66 0.38 -0.55 8.46 9.26 3kdiA1 SER 129 HA 0.08 0.26 1.09 -0.75 4.49 5.18 3kdiA1 SER 129 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 3kdiA1 SER 129 HB3 0.09 -0.03 -0.05 -0.04 3.93 3.89 3kdiA1 VAL 130 H -0.02 0.74 0.37 -0.55 8.24 8.77 3kdiA1 VAL 130 HA 0.09 0.10 0.94 -0.75 4.13 4.51 3kdiA1 VAL 130 HB 0.03 0.06 0.21 -0.04 2.12 2.38 3kdiA1 VAL 130 HG13 0.09 -0.04 -0.09 -0.04 0.97 0.89 3kdiA1 VAL 130 HG23 0.33 -0.00 -0.20 -0.04 0.95 1.04 3kdiA1 ASN 131 H 0.04 0.36 0.19 -0.55 8.53 8.57 3kdiA1 ASN 131 HA -0.14 0.19 1.00 -0.75 4.76 5.05 3kdiA1 ASN 131 HB2 0.09 0.00 0.24 -0.04 2.88 3.17 3kdiA1 ASN 131 HB3 -0.21 0.01 0.01 -0.04 2.79 2.56 3kdiA1 ASN 131 HD21 0.09 -0.07 -0.15 -0.04 7.03 6.86 3kdiA1 ASN 131 HD22 0.09 0.32 0.03 -0.04 7.74 8.14 3kdiA1 GLU 132 H -0.21 0.19 0.22 -0.55 8.60 8.25 3kdiA1 GLU 132 HA -0.12 0.28 0.82 -0.75 4.29 4.51 3kdiA1 GLU 132 HB2 -0.10 -0.08 0.17 -0.04 2.09 2.03 3kdiA1 GLU 132 HB3 -0.16 0.02 0.13 -0.04 1.99 1.95 3kdiA1 GLU 132 HG2 -0.09 0.13 0.05 -0.04 2.34 2.39 3kdiA1 GLU 132 HG3 -0.04 0.02 0.14 -0.04 2.34 2.41 3kdiA1 PHE 133 H -0.22 0.59 0.46 -0.55 8.34 8.61 3kdiA1 PHE 133 HA -0.19 0.17 0.85 -0.75 4.62 4.70 3kdiA1 PHE 133 HB2 -1.44 -0.01 -0.05 -0.04 3.15 1.61 3kdiA1 PHE 133 HB3 -0.37 -0.01 -0.05 -0.04 3.06 2.59 3kdiA1 PHE 133 HD2 -0.23 0.01 -0.07 -0.04 7.28 6.96 3kdiA1 PHE 133 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 3kdiA1 PHE 133 HZ -0.01 0.06 -0.06 -0.04 7.32 7.27 3kdiA1 LEU 134 H 0.08 0.20 0.13 -0.55 8.37 8.23 3kdiA1 LEU 134 HA 0.05 0.20 0.91 -0.75 4.35 4.77 3kdiA1 LEU 134 HB2 0.01 0.02 -0.03 -0.04 1.64 1.59 3kdiA1 LEU 134 HB3 0.05 -0.03 0.13 -0.04 1.64 1.74 3kdiA1 LEU 134 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 3kdiA1 LEU 134 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3kdiA1 LEU 134 HD23 0.05 -0.00 -0.41 -0.04 0.89 0.49 3kdiA1 ASN 135 H 0.16 0.91 0.08 -0.55 8.53 9.13 3kdiA1 ASN 135 HA 0.19 0.11 0.43 -0.75 4.76 4.74 3kdiA1 ASN 135 HB2 0.33 0.00 -0.07 -0.04 2.88 3.10 3kdiA1 ASN 135 HB3 0.14 -0.04 0.09 -0.04 2.79 2.94 3kdiA1 ASN 135 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.91 3kdiA1 ASN 135 HD22 0.04 0.00 -0.11 -0.04 7.74 7.64 3kdiA1 GLN 136 H 0.08 0.49 -0.23 -0.55 8.47 8.26 3kdiA1 GLN 136 HA 0.04 -0.24 0.83 -0.75 4.36 4.25 3kdiA1 GLN 136 HB2 0.04 -0.01 0.00 -0.04 2.15 2.14 3kdiA1 GLN 136 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 3kdiA1 GLN 136 HG2 0.03 0.05 -0.23 -0.04 2.40 2.20 3kdiA1 GLN 136 HG3 0.03 -0.08 0.06 -0.04 2.39 2.36 3kdiA1 GLN 136 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3kdiA1 GLN 136 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 3kdiA1 ASP 137 H 0.03 0.11 0.07 -0.55 8.40 8.06 3kdiA1 ASP 137 HA 0.03 -0.10 0.51 -0.75 4.63 4.32 3kdiA1 ASP 137 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 3kdiA1 ASP 137 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 3kdiA1 SER 138 H 0.03 -0.01 0.25 -0.55 8.46 8.18 3kdiA1 SER 138 HA 0.02 0.02 0.40 -0.75 4.49 4.17 3kdiA1 SER 138 HB2 0.02 0.11 0.42 -0.04 3.95 4.46 3kdiA1 SER 138 HB3 0.05 0.41 -0.13 -0.04 3.93 4.22 3kdiA1 GLY 139 H 0.04 0.15 0.08 -0.55 8.43 8.16 3kdiA1 GLY 139 HA2 0.03 -0.03 0.29 -0.51 4.01 3.80 3kdiA1 GLY 139 HA3 0.03 0.13 0.41 -0.51 4.01 4.08 3kdiA1 LYS 140 H 0.06 0.15 -0.64 -0.55 8.42 7.44 3kdiA1 LYS 140 HA 0.06 0.08 0.37 -0.75 4.32 4.07 3kdiA1 LYS 140 HB2 0.08 -0.03 0.00 -0.04 1.87 1.89 3kdiA1 LYS 140 HB3 0.08 0.10 0.06 -0.04 1.79 1.98 3kdiA1 LYS 140 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 3kdiA1 LYS 140 HG3 0.03 0.19 0.04 -0.04 1.46 1.69 3kdiA1 LYS 140 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3kdiA1 LYS 140 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 3kdiA1 LYS 140 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 3kdiA1 LYS 140 HE3 0.01 0.03 0.06 -0.04 2.99 3.04 3kdiA1 VAL 141 H 0.08 0.11 0.19 -0.55 8.24 8.07 3kdiA1 VAL 141 HA 0.09 0.17 1.00 -0.75 4.13 4.64 3kdiA1 VAL 141 HB 0.01 0.03 0.18 -0.04 2.12 2.31 3kdiA1 VAL 141 HG13 0.02 -0.00 0.03 -0.04 0.97 0.97 3kdiA1 VAL 141 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 3kdiA1 TYR 142 H -0.06 0.46 0.36 -0.55 8.29 8.50 3kdiA1 TYR 142 HA 0.08 0.15 0.46 -0.75 4.56 4.49 3kdiA1 TYR 142 HB2 -0.03 0.08 0.16 -0.04 3.06 3.23 3kdiA1 TYR 142 HB3 0.18 0.07 -0.19 -0.04 2.98 3.00 3kdiA1 TYR 142 HD2 0.04 0.09 -0.29 -0.04 7.15 6.94 3kdiA1 TYR 142 HE2 -0.10 -0.01 -0.23 -0.04 6.85 6.46 3kdiA1 THR 143 H 0.23 0.83 0.46 -0.55 8.28 9.25 3kdiA1 THR 143 HA 0.07 0.25 1.13 -0.75 4.39 5.09 3kdiA1 THR 143 HB 0.08 0.01 0.10 -0.04 4.32 4.47 3kdiA1 THR 143 HG23 0.07 -0.04 -0.25 -0.04 1.22 0.96 3kdiA1 VAL 144 H 0.21 0.67 0.33 -0.55 8.24 8.89 3kdiA1 VAL 144 HA 0.13 0.27 0.94 -0.75 4.13 4.71 3kdiA1 VAL 144 HB 0.37 0.02 0.14 -0.04 2.12 2.61 3kdiA1 VAL 144 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 3kdiA1 VAL 144 HG23 0.12 -0.02 -0.10 -0.04 0.95 0.90 3kdiA1 VAL 145 H 0.08 0.69 0.24 -0.55 8.24 8.70 3kdiA1 VAL 145 HA 0.10 0.28 1.12 -0.75 4.13 4.87 3kdiA1 VAL 145 HB 0.07 -0.03 0.14 -0.04 2.12 2.26 3kdiA1 VAL 145 HG13 0.12 0.02 -0.19 -0.04 0.97 0.88 3kdiA1 VAL 145 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 3kdiA1 LEU 146 H 0.09 0.48 0.30 -0.55 8.37 8.69 3kdiA1 LEU 146 HA -0.02 0.23 1.02 -0.75 4.35 4.82 3kdiA1 LEU 146 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.62 3kdiA1 LEU 146 HB3 -0.58 0.01 -0.01 -0.04 1.64 1.01 3kdiA1 LEU 146 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 3kdiA1 LEU 146 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3kdiA1 LEU 146 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 3kdiA1 GLU 147 H 0.03 0.77 0.33 -0.55 8.60 9.19 3kdiA1 GLU 147 HA 0.24 0.42 0.99 -0.75 4.29 5.18 3kdiA1 GLU 147 HB2 0.18 -0.00 -0.12 -0.04 2.09 2.11 3kdiA1 GLU 147 HB3 0.16 -0.07 0.06 -0.04 1.99 2.10 3kdiA1 GLU 147 HG2 0.25 -0.07 -0.24 -0.04 2.34 2.24 3kdiA1 GLU 147 HG3 0.23 0.14 -0.07 -0.04 2.34 2.60 3kdiA1 SER 148 H 0.30 0.54 0.38 -0.55 8.46 9.13 3kdiA1 SER 148 HA 0.07 0.27 1.27 -0.75 4.49 5.35 3kdiA1 SER 148 HB2 0.21 0.07 0.18 -0.04 3.95 4.36 3kdiA1 SER 148 HB3 0.17 -0.12 0.09 -0.04 3.93 4.02 3kdiA1 TYR 149 H -0.27 0.43 0.44 -0.55 8.29 8.34 3kdiA1 TYR 149 HA -0.17 0.30 1.10 -0.75 4.56 5.04 3kdiA1 TYR 149 HB2 -0.67 0.06 0.04 -0.04 3.06 2.44 3kdiA1 TYR 149 HB3 -0.09 -0.04 -0.18 -0.04 2.98 2.63 3kdiA1 TYR 149 HD2 0.05 0.04 -0.40 -0.04 7.15 6.79 3kdiA1 TYR 149 HE2 0.09 -0.01 -0.28 -0.04 6.85 6.61 3kdiA1 THR 150 H -0.12 0.69 0.48 -0.55 8.28 8.78 3kdiA1 THR 150 HA 0.08 0.30 0.92 -0.75 4.39 4.94 3kdiA1 THR 150 HB -0.02 0.02 0.16 -0.04 4.32 4.43 3kdiA1 THR 150 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3kdiA1 VAL 151 H 0.15 0.53 0.31 -0.55 8.24 8.68 3kdiA1 VAL 151 HA 0.11 0.22 0.35 -0.75 4.13 4.05 3kdiA1 VAL 151 HB 0.30 -0.02 -0.13 -0.04 2.12 2.23 3kdiA1 VAL 151 HG13 0.23 -0.00 -0.18 -0.04 0.97 0.98 3kdiA1 VAL 151 HG23 0.19 0.08 -0.13 -0.04 0.95 1.04 3kdiA1 ASP 152 H 0.09 0.62 0.12 -0.55 8.40 8.68 3kdiA1 ASP 152 HA 0.05 0.09 0.81 -0.75 4.63 4.84 3kdiA1 ASP 152 HB2 0.06 -0.01 0.12 -0.04 2.71 2.83 3kdiA1 ASP 152 HB3 0.04 0.05 -0.02 -0.04 2.70 2.72 3kdiA1 ILE 153 H 0.05 0.47 0.27 -0.55 8.25 8.49 3kdiA1 ILE 153 HA 0.05 0.01 0.47 -0.75 4.18 3.97 3kdiA1 ILE 153 HB 0.03 0.04 0.12 -0.04 1.89 2.03 3kdiA1 ILE 153 HG12 0.05 -0.07 -0.14 -0.04 1.49 1.29 3kdiA1 ILE 153 HG13 0.05 0.00 -0.24 -0.04 1.21 0.98 3kdiA1 ILE 153 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 3kdiA1 ILE 153 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 3kdiA1 PRO 154 HA 0.01 0.06 0.37 -0.51 4.44 4.38 3kdiA1 PRO 154 HB2 -0.02 -0.03 -0.09 -0.04 2.28 2.10 3kdiA1 PRO 154 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3kdiA1 PRO 154 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 3kdiA1 PRO 154 HG3 0.03 0.18 0.07 -0.04 2.03 2.27 3kdiA1 PRO 154 HD2 0.03 -0.03 0.13 -0.04 3.68 3.77 3kdiA1 PRO 154 HD3 0.06 0.30 0.33 -0.04 3.65 4.29 3kdiA1 GLU 155 H -0.01 0.11 0.16 -0.55 8.60 8.32 3kdiA1 GLU 155 HA -0.00 0.06 0.42 -0.75 4.29 4.02 3kdiA1 GLU 155 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.21 3kdiA1 GLU 155 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 3kdiA1 GLU 155 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 3kdiA1 GLU 155 HG3 -0.00 -0.03 0.16 -0.04 2.34 2.42 3kdiA1 GLY 156 H -0.00 0.18 0.24 -0.55 8.43 8.30 3kdiA1 GLY 156 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 3kdiA1 GLY 156 HA3 -0.01 0.08 0.53 -0.51 4.01 4.10 3kdiA1 ASN 157 H -0.01 0.43 -0.24 -0.55 8.53 8.16 3kdiA1 ASN 157 HA -0.01 0.14 0.84 -0.75 4.76 4.98 3kdiA1 ASN 157 HB2 -0.00 0.12 -0.08 -0.04 2.88 2.88 3kdiA1 ASN 157 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.71 3kdiA1 ASN 157 HD21 -0.10 -0.00 -0.06 -0.04 7.03 6.82 3kdiA1 ASN 157 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 3kdiA1 THR 158 H 0.00 0.09 0.12 -0.55 8.28 7.95 3kdiA1 THR 158 HA 0.01 0.29 0.92 -0.75 4.39 4.86 3kdiA1 THR 158 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 3kdiA1 THR 158 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 3kdiA1 GLU 159 H 0.02 0.23 0.15 -0.55 8.60 8.46 3kdiA1 GLU 159 HA 0.04 0.13 0.42 -0.75 4.29 4.12 3kdiA1 GLU 159 HB2 0.02 0.15 0.15 -0.04 2.09 2.36 3kdiA1 GLU 159 HB3 0.01 -0.07 0.19 -0.04 1.99 2.08 3kdiA1 GLU 159 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 3kdiA1 GLU 159 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 3kdiA1 GLU 160 H 0.02 0.11 -0.05 -0.55 8.60 8.13 3kdiA1 GLU 160 HA 0.03 0.12 0.40 -0.75 4.29 4.08 3kdiA1 GLU 160 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 3kdiA1 GLU 160 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 3kdiA1 GLU 160 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 3kdiA1 GLU 160 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 3kdiA1 ASP 161 H 0.03 0.04 -0.29 -0.55 8.40 7.63 3kdiA1 ASP 161 HA 0.05 0.09 0.47 -0.75 4.63 4.49 3kdiA1 ASP 161 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 3kdiA1 ASP 161 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 3kdiA1 THR 162 H 0.06 0.52 -0.16 -0.55 8.28 8.15 3kdiA1 THR 162 HA 0.10 0.03 0.43 -0.75 4.39 4.19 3kdiA1 THR 162 HB 0.09 0.10 0.17 -0.04 4.32 4.64 3kdiA1 THR 162 HG23 0.13 -0.00 -0.16 -0.04 1.22 1.14 3kdiA1 LYS 163 H 0.11 0.63 -0.02 -0.55 8.42 8.59 3kdiA1 LYS 163 HA 0.27 -0.00 0.28 -0.75 4.32 4.11 3kdiA1 LYS 163 HB2 0.10 0.02 0.07 -0.04 1.87 2.02 3kdiA1 LYS 163 HB3 0.07 0.06 0.12 -0.04 1.79 2.00 3kdiA1 LYS 163 HG2 0.07 -0.01 -0.19 -0.04 1.46 1.30 3kdiA1 LYS 163 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.46 3kdiA1 LYS 163 HD2 -0.02 0.08 0.04 -0.04 1.69 1.74 3kdiA1 LYS 163 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3kdiA1 LYS 163 HE2 -0.09 -0.02 0.11 -0.04 2.99 2.95 3kdiA1 LYS 163 HE3 -0.08 0.00 0.07 -0.04 2.99 2.94 3kdiA1 MET 164 H 0.10 0.47 -0.30 -0.55 8.47 8.19 3kdiA1 MET 164 HA 0.07 0.01 0.43 -0.75 4.52 4.29 3kdiA1 MET 164 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 3kdiA1 MET 164 HB3 0.09 0.07 0.19 -0.04 2.03 2.33 3kdiA1 MET 164 HG2 0.06 -0.03 -0.03 -0.04 2.63 2.59 3kdiA1 MET 164 HG3 0.08 0.01 -0.35 -0.04 2.56 2.27 3kdiA1 MET 164 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 3kdiA1 PHE 165 H 0.22 0.56 -0.12 -0.55 8.34 8.45 3kdiA1 PHE 165 HA 0.01 0.01 0.43 -0.75 4.62 4.32 3kdiA1 PHE 165 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 3kdiA1 PHE 165 HB3 -0.00 0.11 0.21 -0.04 3.06 3.34 3kdiA1 PHE 165 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.15 3kdiA1 PHE 165 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.17 3kdiA1 PHE 165 HZ -0.20 -0.01 -0.03 -0.04 7.32 7.05 3kdiA1 VAL 166 H 0.16 0.68 -0.04 -0.55 8.24 8.49 3kdiA1 VAL 166 HA -0.22 -0.01 0.32 -0.75 4.13 3.47 3kdiA1 VAL 166 HB -0.03 0.05 -0.01 -0.04 2.12 2.08 3kdiA1 VAL 166 HG13 -0.65 -0.01 -0.14 -0.04 0.97 0.13 3kdiA1 VAL 166 HG23 0.08 0.08 -0.04 -0.04 0.95 1.03 3kdiA1 ASP 167 H 0.13 0.67 -0.12 -0.55 8.40 8.53 3kdiA1 ASP 167 HA 0.18 -0.02 0.35 -0.75 4.63 4.39 3kdiA1 ASP 167 HB2 0.08 0.13 0.12 -0.04 2.71 3.00 3kdiA1 ASP 167 HB3 0.08 -0.07 -0.00 -0.04 2.70 2.67 3kdiA1 THR 168 H -0.04 0.47 -0.40 -0.55 8.28 7.77 3kdiA1 THR 168 HA -0.02 -0.01 0.41 -0.75 4.39 4.01 3kdiA1 THR 168 HB -0.17 0.16 0.19 -0.04 4.32 4.47 3kdiA1 THR 168 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.05 3kdiA1 VAL 169 H -0.25 0.50 -0.08 -0.55 8.24 7.86 3kdiA1 VAL 169 HA 0.01 -0.00 0.48 -0.75 4.13 3.87 3kdiA1 VAL 169 HB -0.22 0.13 0.17 -0.04 2.12 2.16 3kdiA1 VAL 169 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 3kdiA1 VAL 169 HG23 -0.52 0.04 0.02 -0.04 0.95 0.45 3kdiA1 VAL 170 H -0.01 0.71 -0.03 -0.55 8.24 8.35 3kdiA1 VAL 170 HA 0.09 -0.02 0.29 -0.75 4.13 3.74 3kdiA1 VAL 170 HB 0.14 0.06 0.08 -0.04 2.12 2.36 3kdiA1 VAL 170 HG13 0.17 0.00 -0.18 -0.04 0.97 0.92 3kdiA1 VAL 170 HG23 0.16 0.02 -0.08 -0.04 0.95 1.00 3kdiA1 LYS 171 H 0.04 0.74 -0.17 -0.55 8.42 8.47 3kdiA1 LYS 171 HA 0.05 -0.01 0.40 -0.75 4.32 4.00 3kdiA1 LYS 171 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 3kdiA1 LYS 171 HB3 0.00 0.07 0.15 -0.04 1.79 1.98 3kdiA1 LYS 171 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 3kdiA1 LYS 171 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.30 3kdiA1 LYS 171 HD2 0.03 -0.07 0.11 -0.04 1.69 1.72 3kdiA1 LYS 171 HD3 0.03 -0.00 0.06 -0.04 1.68 1.72 3kdiA1 LYS 171 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 3kdiA1 LYS 171 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 3kdiA1 LEU 172 H -0.03 0.64 -0.09 -0.55 8.37 8.35 3kdiA1 LEU 172 HA -0.07 -0.01 0.48 -0.75 4.35 4.00 3kdiA1 LEU 172 HB2 -0.10 0.10 0.24 -0.04 1.64 1.84 3kdiA1 LEU 172 HB3 -0.31 -0.07 0.05 -0.04 1.64 1.26 3kdiA1 LEU 172 HG -0.11 0.20 0.12 -0.04 1.64 1.81 3kdiA1 LEU 172 HD13 -0.29 -0.03 -0.04 -0.04 0.93 0.53 3kdiA1 LEU 172 HD23 -0.28 -0.02 0.03 -0.04 0.89 0.58 3kdiA1 ASN 173 H 0.04 0.66 -0.08 -0.55 8.53 8.61 3kdiA1 ASN 173 HA 0.10 0.04 0.53 -0.75 4.76 4.68 3kdiA1 ASN 173 HB2 0.13 0.15 0.11 -0.04 2.88 3.23 3kdiA1 ASN 173 HB3 0.19 -0.02 -0.03 -0.04 2.79 2.89 3kdiA1 ASN 173 HD21 0.02 -0.09 -0.14 -0.04 7.03 6.78 3kdiA1 ASN 173 HD22 0.08 0.02 -0.13 -0.04 7.74 7.67 3kdiA1 LEU 174 H 0.09 0.56 -0.19 -0.55 8.37 8.29 3kdiA1 LEU 174 HA 0.09 0.01 0.32 -0.75 4.35 4.02 3kdiA1 LEU 174 HB2 0.06 0.11 0.09 -0.04 1.64 1.87 3kdiA1 LEU 174 HB3 0.06 -0.08 -0.06 -0.04 1.64 1.52 3kdiA1 LEU 174 HG 0.12 0.23 -0.01 -0.04 1.64 1.93 3kdiA1 LEU 174 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.71 3kdiA1 LEU 174 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 3kdiA1 GLN 175 H 0.04 0.58 -0.08 -0.55 8.47 8.46 3kdiA1 GLN 175 HA 0.02 0.01 0.55 -0.75 4.36 4.19 3kdiA1 GLN 175 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 3kdiA1 GLN 175 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 3kdiA1 GLN 175 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 3kdiA1 GLN 175 HG3 0.01 0.29 0.11 -0.04 2.39 2.76 3kdiA1 GLN 175 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 3kdiA1 GLN 175 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 3kdiA1 LYS 176 H 0.07 0.59 -0.10 -0.55 8.42 8.43 3kdiA1 LYS 176 HA 0.06 -0.02 0.48 -0.75 4.32 4.09 3kdiA1 LYS 176 HB2 0.09 -0.05 0.17 -0.04 1.87 2.05 3kdiA1 LYS 176 HB3 0.17 0.26 0.24 -0.04 1.79 2.42 3kdiA1 LYS 176 HG2 0.12 -0.06 0.05 -0.04 1.46 1.53 3kdiA1 LYS 176 HG3 0.06 -0.13 0.10 -0.04 1.46 1.45 3kdiA1 LYS 176 HD2 0.03 -0.13 -0.05 -0.04 1.69 1.50 3kdiA1 LYS 176 HD3 -0.01 0.17 -0.29 -0.04 1.68 1.51 3kdiA1 LYS 176 HE2 -0.00 0.15 -0.02 -0.04 2.99 3.08 3kdiA1 LYS 176 HE3 -0.01 -0.11 -0.02 -0.04 2.99 2.81 3kdiA1 LEU 177 H 0.14 0.64 -0.15 -0.55 8.37 8.46 3kdiA1 LEU 177 HA -0.18 0.01 0.41 -0.75 4.35 3.84 3kdiA1 LEU 177 HB2 -0.23 0.07 0.03 -0.04 1.64 1.46 3kdiA1 LEU 177 HB3 -0.04 0.15 0.11 -0.04 1.64 1.82 3kdiA1 LEU 177 HG -0.16 -0.06 -0.30 -0.04 1.64 1.08 3kdiA1 LEU 177 HD13 -0.81 0.01 -0.08 -0.04 0.93 0.02 3kdiA1 LEU 177 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 3kdiA1 GLY 178 H 0.01 0.62 -0.20 -0.55 8.43 8.32 3kdiA1 GLY 178 HA2 0.00 -0.07 0.33 -0.51 4.01 3.76 3kdiA1 GLY 178 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 3kdiA1 VAL 179 H 0.03 0.47 -0.33 -0.55 8.24 7.86 3kdiA1 VAL 179 HA 0.03 0.01 0.45 -0.75 4.13 3.86 3kdiA1 VAL 179 HB 0.03 0.16 0.15 -0.04 2.12 2.42 3kdiA1 VAL 179 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 3kdiA1 VAL 179 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 3kdiA1 ALA 180 H 0.02 0.59 -0.05 -0.55 8.40 8.41 3kdiA1 ALA 180 HA 0.02 -0.04 0.48 -0.75 4.34 4.06 3kdiA1 ALA 180 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 3kdiA1 ALA 181 H -0.02 0.60 -0.18 -0.55 8.40 8.26 3kdiA1 ALA 181 HA -0.01 0.05 0.18 -0.75 4.34 3.81 3kdiA1 ALA 181 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 3kdiA1 THR 182 H 0.02 0.29 -0.39 -0.55 8.28 7.65 3kdiA1 THR 182 HA 0.04 0.14 0.76 -0.75 4.39 4.57 3kdiA1 THR 182 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 3kdiA1 THR 182 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 3kdiA1 SER 183 H 0.02 0.26 -0.11 -0.55 8.46 8.08 3kdiA1 SER 183 HA 0.02 0.14 1.00 -0.75 4.49 4.90 3kdiA1 SER 183 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 3kdiA1 SER 183 HB3 0.02 -0.11 0.02 -0.04 3.93 3.82 3kdiA1 ALA 184 H 0.03 0.30 0.25 -0.55 8.40 8.43 3kdiA1 ALA 184 HA 0.04 0.04 0.58 -0.75 4.34 4.25 3kdiA1 ALA 184 HB3 0.05 -0.00 0.14 -0.04 1.41 1.57 3kdiA1 PRO 185 HA 0.06 0.06 0.52 -0.51 4.44 4.57 3kdiA1 PRO 185 HB2 0.38 -0.07 0.00 -0.04 2.28 2.55 3kdiA1 PRO 185 HB3 0.11 -0.01 0.12 -0.04 2.02 2.20 3kdiA1 PRO 185 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 3kdiA1 PRO 185 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 3kdiA1 PRO 185 HD2 0.08 0.08 0.24 -0.04 3.68 4.04 3kdiA1 PRO 185 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 3kdiA1 MET 186 H 0.05 0.10 0.09 -0.55 8.47 8.17 3kdiA1 MET 186 HA -0.04 0.28 0.74 -0.75 4.52 4.74 3kdiA1 MET 186 HB2 0.01 -0.06 0.08 -0.04 2.15 2.13 3kdiA1 MET 186 HB3 -0.01 0.01 0.16 -0.04 2.03 2.14 3kdiA1 MET 186 HG2 -0.00 0.17 -0.14 -0.04 2.63 2.62 3kdiA1 MET 186 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 3kdiA1 MET 186 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 3kdiA1 HIS 187 H 0.20 0.05 -0.45 -0.55 8.41 7.66 3kdiA1 HIS 187 HA -0.00 0.04 0.03 -0.75 4.63 3.94 3kdiA1 HIS 187 HB2 -0.00 0.01 0.02 -0.04 3.26 3.25 3kdiA1 HIS 187 HB3 -0.00 -0.03 0.02 -0.04 3.20 3.14 3kdiA1 HIS 187 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3kdiA1 HIS 187 HE1 0.00 0.06 -0.04 -0.04 7.75 7.73