============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 5 0.840 10.453 23.886 -27.150 -99.200 -91.000 PHE 6 1.000 17.846 25.183 -30.566 -99.200 -91.000 PHE 8 1.000 18.822 19.867 -37.149 -99.200 -91.000 TYR 11 0.840 20.072 20.431 -47.610 -99.200 -91.000 TRP 19 1.040 19.554 9.195 -42.261 -99.200 -91.000 TRP6 19 1.020 17.713 10.483 -41.594 -99.200 -91.000 HIS 36 0.900 9.242 18.783 -46.230 -99.200 -91.000 TYR 48 0.840 8.638 18.189 -57.862 -99.200 -91.000 HIS 52 0.900 13.707 20.175 -47.946 -99.200 -91.000 TYR 53 0.840 14.901 12.770 -44.792 -99.200 -91.000 HIS 54 0.900 11.762 21.396 -43.587 -99.200 -91.000 TYR 57 0.840 18.735 18.968 -31.084 -99.200 -91.000 TYR 94 0.840 4.443 16.289 -34.889 -99.200 -91.000 TYR 96 0.840 7.183 24.454 -42.837 -99.200 -91.000 HIS 99 0.900 5.565 21.871 -46.811 -99.200 -91.000 HIS 110 0.900 3.651 17.042 -52.308 -99.200 -91.000 TYR 112 0.840 6.249 16.245 -48.435 -99.200 -91.000 PHE 123 1.000 8.768 15.627 -31.038 -99.200 -91.000 TYR 128 0.840 7.810 18.072 -26.739 -99.200 -91.000 PHE 140 1.000 -5.432 29.150 -9.326 -99.200 -91.000 TYR 150 0.840 -19.997 21.561 -7.748 -99.200 -91.000 PHE 156 1.000 -5.927 11.863 -2.495 -99.200 -91.000 TYR 159 0.840 -5.773 15.438 -8.468 -99.200 -91.000 PHE 161 1.000 -16.756 18.749 -9.628 -99.200 -91.000 TYR 169 0.840 -17.599 22.645 -14.467 -99.200 -91.000 PHE 186 1.000 -5.371 31.904 -5.202 -99.200 -91.000 PHE 191 1.000 -7.856 21.722 -2.300 -99.200 -91.000 TYR 195 0.840 -10.798 20.902 8.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkyA1 GLU 4 HA 0.03 -0.03 0.21 -0.75 4.29 3.74 3dkyA1 GLU 4 HB2 0.03 -0.00 0.05 -0.04 2.09 2.12 3dkyA1 GLU 4 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 3dkyA1 GLU 4 HG2 0.02 -0.12 0.06 -0.04 2.34 2.26 3dkyA1 GLU 4 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 3dkyA1 LYS 5 H 0.03 0.14 0.09 -0.55 8.42 8.13 3dkyA1 LYS 5 HA 0.10 0.23 0.49 -0.75 4.32 4.39 3dkyA1 LYS 5 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.78 3dkyA1 LYS 5 HB3 0.06 0.01 -0.34 -0.04 1.79 1.48 3dkyA1 LYS 5 HG2 0.06 -0.07 -0.39 -0.04 1.46 1.02 3dkyA1 LYS 5 HG3 0.04 -0.04 -0.21 -0.04 1.46 1.21 3dkyA1 LYS 5 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.57 3dkyA1 LYS 5 HD3 0.04 0.19 -0.15 -0.04 1.68 1.72 3dkyA1 LYS 5 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 3dkyA1 LYS 5 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 3dkyA1 ALA 6 H 0.13 0.80 0.31 -0.55 8.40 9.10 3dkyA1 ALA 6 HA -0.04 0.05 0.47 -0.75 4.34 4.06 3dkyA1 ALA 6 HB3 -0.19 0.01 0.02 -0.04 1.41 1.21 3dkyA1 ARG 7 H -0.22 0.11 0.18 -0.55 8.46 7.97 3dkyA1 ARG 7 HA 0.01 0.19 0.63 -0.75 4.34 4.41 3dkyA1 ARG 7 HB2 -0.54 -0.07 0.11 -0.04 1.90 1.36 3dkyA1 ARG 7 HB3 -0.77 0.05 -0.07 -0.04 1.80 0.97 3dkyA1 ARG 7 HG2 -0.09 0.18 -0.37 -0.04 1.67 1.35 3dkyA1 ARG 7 HG3 -0.11 -0.12 -0.23 -0.04 1.67 1.17 3dkyA1 ARG 7 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.01 3dkyA1 ARG 7 HD3 -0.24 -0.09 -0.02 -0.04 3.22 2.83 3dkyA1 TYR 8 H -0.27 0.04 0.11 -0.55 8.29 7.62 3dkyA1 TYR 8 HA 0.12 0.27 0.98 -0.75 4.56 5.17 3dkyA1 TYR 8 HB2 -0.09 0.17 0.17 -0.04 3.06 3.27 3dkyA1 TYR 8 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.87 3dkyA1 TYR 8 HD2 0.05 0.06 -0.00 -0.04 7.15 7.22 3dkyA1 TYR 8 HE2 0.21 0.04 -0.00 -0.04 6.85 7.06 3dkyA1 PHE 9 H 0.49 0.73 0.42 -0.55 8.34 9.43 3dkyA1 PHE 9 HA 0.10 -0.00 1.28 -0.75 4.62 5.24 3dkyA1 PHE 9 HB2 0.14 -0.02 -0.02 -0.04 3.15 3.21 3dkyA1 PHE 9 HB3 0.09 0.10 0.11 -0.04 3.06 3.33 3dkyA1 PHE 9 HD2 0.18 0.10 -0.16 -0.04 7.28 7.36 3dkyA1 PHE 9 HE2 0.08 -0.01 -0.23 -0.04 7.38 7.18 3dkyA1 PHE 9 HZ 0.05 0.27 -0.17 -0.04 7.32 7.43 3dkyA1 THR 10 H 0.17 0.70 0.41 -0.55 8.28 9.01 3dkyA1 THR 10 HA -0.19 0.42 0.84 -0.75 4.39 4.71 3dkyA1 THR 10 HB -0.05 -0.06 0.02 -0.04 4.32 4.19 3dkyA1 THR 10 HG23 -0.03 -0.03 -0.09 -0.04 1.22 1.03 3dkyA1 PHE 11 H -0.38 0.45 0.41 -0.55 8.34 8.26 3dkyA1 PHE 11 HA 0.02 0.23 0.66 -0.75 4.62 4.77 3dkyA1 PHE 11 HB2 -0.03 -0.03 0.09 -0.04 3.15 3.14 3dkyA1 PHE 11 HB3 -0.01 0.01 0.05 -0.04 3.06 3.07 3dkyA1 PHE 11 HD2 -0.08 0.03 -0.48 -0.04 7.28 6.70 3dkyA1 PHE 11 HE2 -0.19 0.01 -0.25 -0.04 7.38 6.91 3dkyA1 PHE 11 HZ 0.06 0.04 -0.22 -0.04 7.32 7.16 3dkyA1 LEU 12 H 0.13 0.18 0.26 -0.55 8.37 8.40 3dkyA1 LEU 12 HA -0.05 0.34 1.26 -0.75 4.35 5.15 3dkyA1 LEU 12 HB2 -0.39 -0.04 0.09 -0.04 1.64 1.26 3dkyA1 LEU 12 HB3 -0.37 0.09 0.09 -0.04 1.64 1.42 3dkyA1 LEU 12 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 3dkyA1 LEU 12 HD13 0.05 -0.01 0.09 -0.04 0.93 1.01 3dkyA1 LEU 12 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 3dkyA1 LEU 13 H -0.08 0.49 0.27 -0.55 8.37 8.50 3dkyA1 LEU 13 HA -0.09 0.31 0.88 -0.75 4.35 4.69 3dkyA1 LEU 13 HB2 0.04 -0.06 0.05 -0.04 1.64 1.63 3dkyA1 LEU 13 HB3 -0.11 0.03 -0.15 -0.04 1.64 1.37 3dkyA1 LEU 13 HG 0.32 -0.06 -0.30 -0.04 1.64 1.56 3dkyA1 LEU 13 HD13 0.27 -0.00 -0.16 -0.04 0.93 0.99 3dkyA1 LEU 13 HD23 0.01 0.06 -0.11 -0.04 0.89 0.81 3dkyA1 TYR 14 H -0.01 0.42 0.17 -0.55 8.29 8.32 3dkyA1 TYR 14 HA -0.09 0.23 0.95 -0.75 4.56 4.89 3dkyA1 TYR 14 HB2 -0.05 0.09 0.18 -0.04 3.06 3.24 3dkyA1 TYR 14 HB3 -0.06 -0.09 0.04 -0.04 2.98 2.83 3dkyA1 TYR 14 HD2 -0.04 0.22 -0.03 -0.04 7.15 7.26 3dkyA1 TYR 14 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 3dkyA1 PRO 15 HA -0.22 0.10 0.26 -0.51 4.44 4.07 3dkyA1 PRO 15 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.15 3dkyA1 PRO 15 HB3 -0.15 0.03 0.05 -0.04 2.02 1.91 3dkyA1 PRO 15 HG2 -0.23 0.03 -0.05 -0.04 2.03 1.73 3dkyA1 PRO 15 HG3 -0.45 0.02 -0.04 -0.04 2.03 1.52 3dkyA1 PRO 15 HD2 0.00 0.21 0.24 -0.04 3.68 4.10 3dkyA1 PRO 15 HD3 -0.13 0.18 0.34 -0.04 3.65 4.00 3dkyA1 GLU 16 H -0.00 0.10 -0.28 -0.55 8.60 7.87 3dkyA1 GLU 16 HA -0.02 0.15 0.57 -0.75 4.29 4.23 3dkyA1 GLU 16 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 3dkyA1 GLU 16 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3dkyA1 GLU 16 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 3dkyA1 GLU 16 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.25 3dkyA1 SER 17 H 0.01 0.34 -0.30 -0.55 8.46 7.96 3dkyA1 SER 17 HA 0.00 0.17 0.81 -0.75 4.49 4.71 3dkyA1 SER 17 HB2 0.01 -0.10 0.02 -0.04 3.95 3.83 3dkyA1 SER 17 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.74 3dkyA1 ILE 18 H -0.03 0.33 -0.20 -0.55 8.25 7.81 3dkyA1 ILE 18 HA 0.03 0.27 0.61 -0.75 4.18 4.34 3dkyA1 ILE 18 HB 0.05 -0.05 0.06 -0.04 1.89 1.91 3dkyA1 ILE 18 HG12 -0.20 0.08 -0.20 -0.04 1.49 1.13 3dkyA1 ILE 18 HG13 -0.20 0.12 0.05 -0.04 1.21 1.13 3dkyA1 ILE 18 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 3dkyA1 ILE 18 HD13 -0.85 -0.05 -0.16 -0.04 0.88 -0.22 3dkyA1 PRO 19 HA 0.08 0.08 0.28 -0.51 4.44 4.37 3dkyA1 PRO 19 HB2 0.15 -0.12 -0.07 -0.04 2.28 2.20 3dkyA1 PRO 19 HB3 0.08 -0.01 0.11 -0.04 2.02 2.17 3dkyA1 PRO 19 HG2 0.08 0.09 0.06 -0.04 2.03 2.23 3dkyA1 PRO 19 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 3dkyA1 PRO 19 HD2 0.14 0.05 0.23 -0.04 3.68 4.06 3dkyA1 PRO 19 HD3 0.06 0.46 0.28 -0.04 3.65 4.41 3dkyA1 SER 20 H 0.11 0.13 0.18 -0.55 8.46 8.34 3dkyA1 SER 20 HA 0.24 0.22 0.56 -0.75 4.49 4.76 3dkyA1 SER 20 HB2 0.12 0.02 0.09 -0.04 3.95 4.13 3dkyA1 SER 20 HB3 0.10 0.07 0.13 -0.04 3.93 4.19 3dkyA1 ASP 21 H 0.13 0.09 -0.11 -0.55 8.40 7.96 3dkyA1 ASP 21 HA -0.01 0.18 0.71 -0.75 4.63 4.77 3dkyA1 ASP 21 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 3dkyA1 ASP 21 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 3dkyA1 TRP 22 H 0.50 0.40 -0.72 -0.55 7.97 7.60 3dkyA1 TRP 22 HA 0.01 0.09 0.27 -0.75 4.62 4.24 3dkyA1 TRP 22 HB2 0.02 -0.01 -0.04 -0.04 3.23 3.16 3dkyA1 TRP 22 HB3 0.03 0.24 -0.05 -0.04 3.23 3.40 3dkyA1 TRP 22 HD1 0.03 0.15 -0.07 -0.04 7.22 7.29 3dkyA1 TRP 22 HE1 0.03 0.04 0.02 -0.04 10.20 10.25 3dkyA1 TRP 22 HE3 -0.02 -0.01 -0.25 -0.04 7.59 7.27 3dkyA1 TRP 22 HZ2 -0.21 0.02 -0.03 -0.04 7.44 7.18 3dkyA1 TRP 22 HZ3 -0.22 -0.01 -0.14 -0.04 7.13 6.71 3dkyA1 TRP 22 HH2 -0.77 0.06 -0.07 -0.04 7.19 6.36 3dkyA1 GLU 23 H -1.73 0.19 -0.26 -0.55 8.60 6.25 3dkyA1 GLU 23 HA -1.13 0.07 0.23 -0.75 4.29 2.71 3dkyA1 GLU 23 HB2 -1.95 0.04 0.04 -0.04 2.09 0.18 3dkyA1 GLU 23 HB3 -0.71 0.01 -0.00 -0.04 1.99 1.25 3dkyA1 GLU 23 HG2 -0.44 -0.01 -0.10 -0.04 2.34 1.75 3dkyA1 GLU 23 HG3 -0.77 -0.00 -0.02 -0.04 2.34 1.50 3dkyA1 LEU 24 H -0.30 0.15 -0.29 -0.55 8.37 7.38 3dkyA1 LEU 24 HA -0.15 0.07 0.56 -0.75 4.35 4.08 3dkyA1 LEU 24 HB2 -0.13 -0.07 0.11 -0.04 1.64 1.51 3dkyA1 LEU 24 HB3 -0.08 0.11 0.04 -0.04 1.64 1.68 3dkyA1 LEU 24 HG -0.05 0.01 0.02 -0.04 1.64 1.58 3dkyA1 LEU 24 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 3dkyA1 LEU 24 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.81 3dkyA1 LYS 25 H -0.09 0.44 -0.20 -0.55 8.42 8.01 3dkyA1 LYS 25 HA -0.01 0.02 0.38 -0.75 4.32 3.95 3dkyA1 LYS 25 HB2 0.05 0.03 0.16 -0.04 1.87 2.06 3dkyA1 LYS 25 HB3 0.04 0.09 0.03 -0.04 1.79 1.91 3dkyA1 LYS 25 HG2 0.01 -0.04 0.01 -0.04 1.46 1.41 3dkyA1 LYS 25 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 3dkyA1 LYS 25 HD2 0.07 -0.06 -0.03 -0.04 1.69 1.62 3dkyA1 LYS 25 HD3 0.04 0.21 0.06 -0.04 1.68 1.95 3dkyA1 LYS 25 HE2 0.04 -0.11 -0.04 -0.04 2.99 2.83 3dkyA1 LYS 25 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 3dkyA1 LEU 26 H -0.05 0.53 -0.09 -0.55 8.37 8.22 3dkyA1 LEU 26 HA 0.07 0.05 0.38 -0.75 4.35 4.10 3dkyA1 LEU 26 HB2 -0.06 0.06 -0.00 -0.04 1.64 1.60 3dkyA1 LEU 26 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.55 3dkyA1 LEU 26 HG 0.17 0.12 -0.05 -0.04 1.64 1.84 3dkyA1 LEU 26 HD13 0.27 -0.02 -0.15 -0.04 0.93 0.98 3dkyA1 LEU 26 HD23 0.20 -0.00 -0.11 -0.04 0.89 0.93 3dkyA1 GLU 27 H -0.07 0.25 -0.50 -0.55 8.60 7.73 3dkyA1 GLU 27 HA -0.03 -0.03 0.37 -0.75 4.29 3.85 3dkyA1 GLU 27 HB2 -0.09 0.05 0.18 -0.04 2.09 2.20 3dkyA1 GLU 27 HB3 -0.05 0.28 0.13 -0.04 1.99 2.31 3dkyA1 GLU 27 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 3dkyA1 GLU 27 HG3 -0.03 -0.11 0.10 -0.04 2.34 2.26 3dkyA1 THR 28 H -0.01 0.35 -0.36 -0.55 8.28 7.71 3dkyA1 THR 28 HA -0.00 0.02 0.36 -0.75 4.39 4.01 3dkyA1 THR 28 HB 0.00 -0.07 0.07 -0.04 4.32 4.29 3dkyA1 THR 28 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 3dkyA1 LEU 29 H 0.04 0.31 -0.27 -0.55 8.37 7.90 3dkyA1 LEU 29 HA 0.04 0.00 0.20 -0.75 4.35 3.84 3dkyA1 LEU 29 HB2 0.10 0.20 0.07 -0.04 1.64 1.96 3dkyA1 LEU 29 HB3 0.12 -0.10 0.04 -0.04 1.64 1.67 3dkyA1 LEU 29 HG 0.07 0.06 0.04 -0.04 1.64 1.77 3dkyA1 LEU 29 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 3dkyA1 LEU 29 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 3dkyA1 GLY 30 H 0.01 0.34 -0.79 -0.55 8.43 7.44 3dkyA1 GLY 30 HA2 0.00 0.00 0.29 -0.51 4.01 3.80 3dkyA1 GLY 30 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 3dkyA1 VAL 31 H -0.01 -0.01 -0.76 -0.55 8.24 6.91 3dkyA1 VAL 31 HA -0.06 0.12 0.46 -0.75 4.13 3.90 3dkyA1 VAL 31 HB -0.18 -0.07 -0.11 -0.04 2.12 1.72 3dkyA1 VAL 31 HG13 -0.68 0.09 -0.38 -0.04 0.97 -0.04 3dkyA1 VAL 31 HG23 -0.10 -0.00 -0.07 -0.04 0.95 0.74 3dkyA1 PRO 32 HA 0.08 0.18 0.43 -0.51 4.44 4.62 3dkyA1 PRO 32 HB2 0.29 -0.13 -0.04 -0.04 2.28 2.36 3dkyA1 PRO 32 HB3 0.17 0.11 -0.10 -0.04 2.02 2.16 3dkyA1 PRO 32 HG2 0.12 -0.03 0.06 -0.04 2.03 2.14 3dkyA1 PRO 32 HG3 0.06 0.13 0.07 -0.04 2.03 2.24 3dkyA1 PRO 32 HD2 -0.00 0.32 0.27 -0.04 3.68 4.23 3dkyA1 PRO 32 HD3 -0.01 0.13 0.28 -0.04 3.65 4.02 3dkyA1 MET 33 H 0.06 0.40 0.27 -0.55 8.47 8.64 3dkyA1 MET 33 HA -0.05 0.33 1.07 -0.75 4.52 5.13 3dkyA1 MET 33 HB2 -0.01 -0.07 -0.03 -0.04 2.15 2.00 3dkyA1 MET 33 HB3 -0.04 -0.03 -0.08 -0.04 2.03 1.84 3dkyA1 MET 33 HG2 0.10 -0.05 -0.14 -0.04 2.63 2.50 3dkyA1 MET 33 HG3 -0.05 0.08 -0.71 -0.04 2.56 1.83 3dkyA1 MET 33 HE3 0.06 0.06 -0.19 -0.04 2.10 1.99 3dkyA1 ALA 34 H -0.42 0.58 0.39 -0.55 8.40 8.39 3dkyA1 ALA 34 HA -0.37 0.29 0.99 -0.75 4.34 4.49 3dkyA1 ALA 34 HB3 -0.92 -0.03 0.07 -0.04 1.41 0.49 3dkyA1 ILE 35 H -0.17 0.69 0.37 -0.55 8.25 8.59 3dkyA1 ILE 35 HA -0.10 0.23 1.24 -0.75 4.18 4.80 3dkyA1 ILE 35 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 3dkyA1 ILE 35 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.28 3dkyA1 ILE 35 HG13 -0.09 -0.07 -0.30 -0.04 1.21 0.71 3dkyA1 ILE 35 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 3dkyA1 ILE 35 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 3dkyA1 SER 36 H -0.03 0.57 0.38 -0.55 8.46 8.83 3dkyA1 SER 36 HA -0.10 -0.02 0.33 -0.75 4.49 3.95 3dkyA1 SER 36 HB2 0.04 0.29 0.29 -0.04 3.95 4.53 3dkyA1 SER 36 HB3 -0.01 -0.12 0.27 -0.04 3.93 4.03 3dkyA1 PRO 37 HA 0.06 0.18 0.50 -0.51 4.44 4.67 3dkyA1 PRO 37 HB2 -0.21 0.02 -0.14 -0.04 2.28 1.91 3dkyA1 PRO 37 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3dkyA1 PRO 37 HG2 -0.06 -0.03 -0.09 -0.04 2.03 1.80 3dkyA1 PRO 37 HG3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 3dkyA1 PRO 37 HD2 -0.22 0.30 0.21 -0.04 3.68 3.92 3dkyA1 PRO 37 HD3 -0.12 0.03 0.08 -0.04 3.65 3.60 3dkyA1 LEU 38 H 0.13 0.10 0.12 -0.55 8.37 8.17 3dkyA1 LEU 38 HA -0.22 0.12 0.35 -0.75 4.35 3.85 3dkyA1 LEU 38 HB2 0.11 0.01 0.16 -0.04 1.64 1.88 3dkyA1 LEU 38 HB3 -0.02 -0.06 0.18 -0.04 1.64 1.69 3dkyA1 LEU 38 HG -0.79 0.02 -0.06 -0.04 1.64 0.77 3dkyA1 LEU 38 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 3dkyA1 LEU 38 HD23 -0.42 0.02 -0.29 -0.04 0.89 0.16 3dkyA1 HIS 39 H -0.25 0.43 0.40 -0.55 8.41 8.44 3dkyA1 HIS 39 HA -0.42 0.02 0.45 -0.75 4.63 3.93 3dkyA1 HIS 39 HB2 -0.98 0.21 0.22 -0.04 3.26 2.67 3dkyA1 HIS 39 HB3 -0.46 -0.07 0.21 -0.04 3.20 2.84 3dkyA1 HIS 39 HD2 0.36 -0.05 -0.05 -0.04 6.97 7.18 3dkyA1 HIS 39 HE1 -0.39 0.19 0.05 -0.04 7.75 7.55 3dkyA1 ASP 40 H 0.13 0.38 0.25 -0.55 8.40 8.62 3dkyA1 ASP 40 HA 0.06 0.22 0.90 -0.75 4.63 5.06 3dkyA1 ASP 40 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 3dkyA1 ASP 40 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.59 3dkyA1 LYS 41 H 0.11 0.10 0.01 -0.55 8.42 8.09 3dkyA1 LYS 41 HA -1.06 0.25 0.72 -0.75 4.32 3.48 3dkyA1 LYS 41 HB2 -0.73 0.02 0.11 -0.04 1.87 1.24 3dkyA1 LYS 41 HB3 -1.06 0.02 0.16 -0.04 1.79 0.87 3dkyA1 LYS 41 HG2 -0.74 0.07 -0.18 -0.04 1.46 0.57 3dkyA1 LYS 41 HG3 -0.29 -0.05 -0.06 -0.04 1.46 1.02 3dkyA1 LYS 41 HD2 -0.33 0.01 0.00 -0.04 1.69 1.33 3dkyA1 LYS 41 HD3 -0.49 0.02 0.00 -0.04 1.68 1.16 3dkyA1 LYS 41 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 3dkyA1 LYS 41 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.81 3dkyA1 ASP 42 H 0.12 0.22 -0.61 -0.55 8.40 7.57 3dkyA1 ASP 42 HA 0.16 0.04 0.57 -0.75 4.63 4.64 3dkyA1 ASP 42 HB2 0.28 0.06 0.04 -0.04 2.71 3.06 3dkyA1 ASP 42 HB3 0.24 0.07 -0.11 -0.04 2.70 2.85 3dkyA1 LYS 43 H 0.08 0.08 0.22 -0.55 8.42 8.25 3dkyA1 LYS 43 HA 0.20 0.21 0.54 -0.75 4.32 4.52 3dkyA1 LYS 43 HB2 0.06 0.09 0.11 -0.04 1.87 2.09 3dkyA1 LYS 43 HB3 0.09 -0.01 0.16 -0.04 1.79 1.99 3dkyA1 LYS 43 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 3dkyA1 LYS 43 HG3 0.04 -0.11 0.14 -0.04 1.46 1.49 3dkyA1 LYS 43 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 3dkyA1 LYS 43 HD3 0.04 0.04 -0.34 -0.04 1.68 1.38 3dkyA1 LYS 43 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 3dkyA1 LYS 43 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3dkyA1 SER 44 H 0.09 0.51 0.23 -0.55 8.46 8.74 3dkyA1 SER 44 HA 0.07 0.07 0.80 -0.75 4.49 4.68 3dkyA1 SER 44 HB2 0.08 -0.03 -0.44 -0.04 3.95 3.52 3dkyA1 SER 44 HB3 0.03 0.20 -0.30 -0.04 3.93 3.82 3dkyA1 SER 45 H 0.03 0.08 0.08 -0.55 8.46 8.11 3dkyA1 SER 45 HA 0.02 0.25 0.64 -0.75 4.49 4.64 3dkyA1 SER 45 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 3dkyA1 SER 45 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 3dkyA1 ILE 46 H 0.01 0.01 -0.30 -0.55 8.25 7.42 3dkyA1 ILE 46 HA 0.00 0.04 0.61 -0.75 4.18 4.07 3dkyA1 ILE 46 HB -0.00 0.04 -0.06 -0.04 1.89 1.82 3dkyA1 ILE 46 HG12 -0.00 0.01 -0.00 -0.04 1.49 1.45 3dkyA1 ILE 46 HG13 0.00 0.01 -0.02 -0.04 1.21 1.17 3dkyA1 ILE 46 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.91 3dkyA1 ILE 46 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 3dkyA1 LYS 47 H -0.01 0.05 0.11 -0.55 8.42 8.03 3dkyA1 LYS 47 HA -0.01 0.16 0.37 -0.75 4.32 4.09 3dkyA1 LYS 47 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 3dkyA1 LYS 47 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 3dkyA1 LYS 47 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 3dkyA1 LYS 47 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3dkyA1 LYS 47 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3dkyA1 LYS 47 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3dkyA1 LYS 47 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3dkyA1 LYS 47 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3dkyA1 GLY 48 H -0.02 0.17 0.07 -0.55 8.43 8.11 3dkyA1 GLY 48 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 3dkyA1 GLY 48 HA3 -0.02 0.06 0.49 -0.51 4.01 4.02 3dkyA1 GLN 49 H -0.03 0.36 -0.18 -0.55 8.47 8.08 3dkyA1 GLN 49 HA -0.05 -0.06 0.40 -0.75 4.36 3.89 3dkyA1 GLN 49 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.12 3dkyA1 GLN 49 HB3 -0.02 0.01 -0.10 -0.04 2.02 1.88 3dkyA1 GLN 49 HG2 -0.02 0.01 -0.14 -0.04 2.40 2.21 3dkyA1 GLN 49 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 3dkyA1 GLN 49 HE21 0.00 -0.16 0.02 -0.04 6.97 6.79 3dkyA1 GLN 49 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 3dkyA1 LYS 50 H -0.12 0.01 0.17 -0.55 8.42 7.93 3dkyA1 LYS 50 HA -0.16 0.16 0.35 -0.75 4.32 3.91 3dkyA1 LYS 50 HB2 -0.26 0.00 0.15 -0.04 1.87 1.72 3dkyA1 LYS 50 HB3 -0.53 -0.08 0.16 -0.04 1.79 1.30 3dkyA1 LYS 50 HG2 -1.32 0.00 -0.13 -0.04 1.46 -0.03 3dkyA1 LYS 50 HG3 -0.35 0.03 0.02 -0.04 1.46 1.11 3dkyA1 LYS 50 HD2 -0.23 0.01 0.02 -0.04 1.69 1.45 3dkyA1 LYS 50 HD3 -0.40 -0.02 0.01 -0.04 1.68 1.22 3dkyA1 LYS 50 HE2 -0.16 0.01 -0.00 -0.04 2.99 2.80 3dkyA1 LYS 50 HE3 -0.13 -0.02 0.00 -0.04 2.99 2.80 3dkyA1 TYR 51 H -0.10 0.04 0.11 -0.55 8.29 7.80 3dkyA1 TYR 51 HA 0.02 0.31 0.94 -0.75 4.56 5.07 3dkyA1 TYR 51 HB2 0.01 -0.07 0.04 -0.04 3.06 3.00 3dkyA1 TYR 51 HB3 0.03 0.18 0.10 -0.04 2.98 3.26 3dkyA1 TYR 51 HD2 -0.02 0.07 -0.21 -0.04 7.15 6.94 3dkyA1 TYR 51 HE2 -0.07 -0.00 -0.06 -0.04 6.85 6.67 3dkyA1 LYS 52 H 0.19 0.55 0.13 -0.55 8.42 8.73 3dkyA1 LYS 52 HA 0.06 -0.07 0.45 -0.75 4.32 4.01 3dkyA1 LYS 52 HB2 0.15 -0.01 0.07 -0.04 1.87 2.04 3dkyA1 LYS 52 HB3 0.03 0.08 -0.04 -0.04 1.79 1.82 3dkyA1 LYS 52 HG2 0.04 -0.09 0.02 -0.04 1.46 1.39 3dkyA1 LYS 52 HG3 0.09 0.06 -0.13 -0.04 1.46 1.44 3dkyA1 LYS 52 HD2 0.14 0.01 -0.09 -0.04 1.69 1.71 3dkyA1 LYS 52 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 3dkyA1 LYS 52 HE2 0.04 -0.08 0.00 -0.04 2.99 2.92 3dkyA1 LYS 52 HE3 0.09 0.09 -0.00 -0.04 2.99 3.12 3dkyA1 LYS 53 H 0.02 0.01 0.13 -0.55 8.42 8.03 3dkyA1 LYS 53 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 3dkyA1 LYS 53 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.89 3dkyA1 LYS 53 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 3dkyA1 LYS 53 HG2 -0.01 0.14 -0.14 -0.04 1.46 1.41 3dkyA1 LYS 53 HG3 -0.05 -0.05 0.09 -0.04 1.46 1.41 3dkyA1 LYS 53 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.44 3dkyA1 LYS 53 HD3 -0.53 0.01 -0.04 -0.04 1.68 1.07 3dkyA1 LYS 53 HE2 -0.24 -0.01 -0.01 -0.04 2.99 2.68 3dkyA1 LYS 53 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.84 3dkyA1 ALA 54 H 0.05 0.00 0.19 -0.55 8.40 8.10 3dkyA1 ALA 54 HA 0.13 0.24 0.50 -0.75 4.34 4.46 3dkyA1 ALA 54 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 3dkyA1 HIS 55 H 0.05 0.48 0.23 -0.55 8.41 8.62 3dkyA1 HIS 55 HA -0.21 0.16 0.96 -0.75 4.63 4.79 3dkyA1 HIS 55 HB2 -0.48 -0.03 0.06 -0.04 3.26 2.77 3dkyA1 HIS 55 HB3 0.06 0.02 -0.33 -0.04 3.20 2.91 3dkyA1 HIS 55 HD2 -0.81 -0.01 -0.19 -0.04 6.97 5.91 3dkyA1 HIS 55 HE1 0.19 -0.07 -0.01 -0.04 7.75 7.82 3dkyA1 TYR 56 H -0.23 0.57 0.37 -0.55 8.29 8.44 3dkyA1 TYR 56 HA -0.28 0.13 0.90 -0.75 4.56 4.56 3dkyA1 TYR 56 HB2 -0.25 0.04 0.14 -0.04 3.06 2.95 3dkyA1 TYR 56 HB3 -0.11 0.02 -0.07 -0.04 2.98 2.78 3dkyA1 TYR 56 HD2 -0.38 0.06 -0.17 -0.04 7.15 6.62 3dkyA1 TYR 56 HE2 -0.32 -0.04 -0.09 -0.04 6.85 6.36 3dkyA1 HIS 57 H 0.01 0.21 0.25 -0.55 8.41 8.33 3dkyA1 HIS 57 HA -0.09 0.25 1.06 -0.75 4.63 5.10 3dkyA1 HIS 57 HB2 -0.19 -0.00 0.21 -0.04 3.26 3.24 3dkyA1 HIS 57 HB3 -0.12 0.01 0.00 -0.04 3.20 3.05 3dkyA1 HIS 57 HD2 -0.07 0.04 -0.02 -0.04 6.97 6.87 3dkyA1 HIS 57 HE1 0.18 0.01 -0.07 -0.04 7.75 7.83 3dkyA1 VAL 58 H -0.11 0.64 0.41 -0.55 8.24 8.63 3dkyA1 VAL 58 HA -0.13 0.29 1.28 -0.75 4.13 4.81 3dkyA1 VAL 58 HB -1.15 -0.08 -0.07 -0.04 2.12 0.78 3dkyA1 VAL 58 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 3dkyA1 VAL 58 HG23 0.15 0.04 -0.27 -0.04 0.95 0.83 3dkyA1 LEU 59 H -0.19 0.71 0.36 -0.55 8.37 8.71 3dkyA1 LEU 59 HA -0.07 0.24 0.98 -0.75 4.35 4.75 3dkyA1 LEU 59 HB2 -0.17 0.02 0.04 -0.04 1.64 1.49 3dkyA1 LEU 59 HB3 -0.27 -0.14 0.23 -0.04 1.64 1.42 3dkyA1 LEU 59 HG -0.02 -0.05 -0.09 -0.04 1.64 1.44 3dkyA1 LEU 59 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.85 3dkyA1 LEU 59 HD23 0.11 0.03 -0.15 -0.04 0.89 0.84 3dkyA1 TYR 60 H 0.17 0.72 0.26 -0.55 8.29 8.88 3dkyA1 TYR 60 HA 0.06 0.22 0.72 -0.75 4.56 4.80 3dkyA1 TYR 60 HB2 -0.08 -0.03 -0.26 -0.04 3.06 2.65 3dkyA1 TYR 60 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.94 3dkyA1 TYR 60 HD2 0.22 -0.04 -0.23 -0.04 7.15 7.06 3dkyA1 TYR 60 HE2 0.04 -0.00 -0.14 -0.04 6.85 6.70 3dkyA1 ILE 61 H -0.01 0.60 0.19 -0.55 8.25 8.48 3dkyA1 ILE 61 HA 0.25 0.19 1.19 -0.75 4.18 5.06 3dkyA1 ILE 61 HB 0.24 0.04 -0.02 -0.04 1.89 2.11 3dkyA1 ILE 61 HG12 0.27 -0.02 0.02 -0.04 1.49 1.72 3dkyA1 ILE 61 HG13 0.12 0.07 0.26 -0.04 1.21 1.62 3dkyA1 ILE 61 HG23 0.39 -0.04 -0.17 -0.04 0.93 1.06 3dkyA1 ILE 61 HD13 0.68 -0.00 -0.05 -0.04 0.88 1.46 3dkyA1 ALA 62 H 0.26 0.50 0.24 -0.55 8.40 8.85 3dkyA1 ALA 62 HA -0.06 0.01 0.37 -0.75 4.34 3.91 3dkyA1 ALA 62 HB3 0.26 -0.02 0.10 -0.04 1.41 1.71 3dkyA1 LYS 63 H 0.01 0.08 0.16 -0.55 8.42 8.12 3dkyA1 LYS 63 HA -0.00 0.10 0.44 -0.75 4.32 4.11 3dkyA1 LYS 63 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 3dkyA1 LYS 63 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3dkyA1 LYS 63 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 3dkyA1 LYS 63 HG3 -0.00 0.07 0.06 -0.04 1.46 1.55 3dkyA1 LYS 63 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 3dkyA1 LYS 63 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 3dkyA1 LYS 63 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3dkyA1 LYS 63 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3dkyA1 ASN 64 H 0.03 0.04 -0.05 -0.55 8.53 8.01 3dkyA1 ASN 64 HA -0.00 0.24 0.83 -0.75 4.76 5.08 3dkyA1 ASN 64 HB2 0.03 -0.05 -0.04 -0.04 2.88 2.77 3dkyA1 ASN 64 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 3dkyA1 ASN 64 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3dkyA1 ASN 64 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 3dkyA1 PRO 65 HA 0.04 0.04 0.20 -0.51 4.44 4.20 3dkyA1 PRO 65 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 3dkyA1 PRO 65 HB3 0.01 0.00 -0.07 -0.04 2.02 1.93 3dkyA1 PRO 65 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 3dkyA1 PRO 65 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 3dkyA1 PRO 65 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 3dkyA1 PRO 65 HD3 -0.01 0.19 0.13 -0.04 3.65 3.92 3dkyA1 VAL 66 H 0.19 0.48 0.30 -0.55 8.24 8.66 3dkyA1 VAL 66 HA 0.08 0.17 0.85 -0.75 4.13 4.47 3dkyA1 VAL 66 HB 0.05 -0.14 0.13 -0.04 2.12 2.12 3dkyA1 VAL 66 HG13 0.07 0.14 -0.22 -0.04 0.97 0.93 3dkyA1 VAL 66 HG23 0.09 0.05 -0.11 -0.04 0.95 0.94 3dkyA1 THR 67 H 0.06 0.06 0.14 -0.55 8.28 7.99 3dkyA1 THR 67 HA 0.16 0.37 0.59 -0.75 4.39 4.75 3dkyA1 THR 67 HB 0.06 0.05 0.14 -0.04 4.32 4.52 3dkyA1 THR 67 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 3dkyA1 ALA 68 H 0.13 0.36 0.23 -0.55 8.40 8.57 3dkyA1 ALA 68 HA 0.18 0.11 0.34 -0.75 4.34 4.22 3dkyA1 ALA 68 HB3 0.11 0.04 0.16 -0.04 1.41 1.67 3dkyA1 ASP 69 H 0.01 0.13 -0.12 -0.55 8.40 7.87 3dkyA1 ASP 69 HA -0.05 0.10 0.35 -0.75 4.63 4.28 3dkyA1 ASP 69 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 3dkyA1 ASP 69 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 3dkyA1 SER 70 H -0.04 0.14 -0.29 -0.55 8.46 7.72 3dkyA1 SER 70 HA -0.04 0.10 0.41 -0.75 4.49 4.20 3dkyA1 SER 70 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 3dkyA1 SER 70 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.94 3dkyA1 VAL 71 H -0.20 0.32 -0.37 -0.55 8.24 7.44 3dkyA1 VAL 71 HA -0.28 0.11 0.54 -0.75 4.13 3.74 3dkyA1 VAL 71 HB -0.48 0.23 0.13 -0.04 2.12 1.96 3dkyA1 VAL 71 HG13 -0.46 -0.01 -0.23 -0.04 0.97 0.22 3dkyA1 VAL 71 HG23 -0.82 0.00 -0.09 -0.04 0.95 0.00 3dkyA1 ARG 72 H -0.17 0.44 0.06 -0.55 8.46 8.24 3dkyA1 ARG 72 HA -0.23 0.00 0.14 -0.75 4.34 3.50 3dkyA1 ARG 72 HB2 -0.09 0.07 0.10 -0.04 1.90 1.94 3dkyA1 ARG 72 HB3 -0.08 0.05 0.06 -0.04 1.80 1.79 3dkyA1 ARG 72 HG2 -0.08 0.02 -0.10 -0.04 1.67 1.47 3dkyA1 ARG 72 HG3 -0.11 -0.10 -0.13 -0.04 1.67 1.29 3dkyA1 ARG 72 HD2 -0.03 0.09 0.03 -0.04 3.22 3.26 3dkyA1 ARG 72 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3dkyA1 LYS 73 H -0.10 0.42 -0.50 -0.55 8.42 7.69 3dkyA1 LYS 73 HA -0.07 0.06 0.63 -0.75 4.32 4.19 3dkyA1 LYS 73 HB2 -0.05 0.08 0.01 -0.04 1.87 1.87 3dkyA1 LYS 73 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.71 3dkyA1 LYS 73 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.33 3dkyA1 LYS 73 HG3 -0.05 0.09 0.01 -0.04 1.46 1.47 3dkyA1 LYS 73 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 3dkyA1 LYS 73 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 3dkyA1 LYS 73 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3dkyA1 LYS 73 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 3dkyA1 LYS 74 H -0.10 0.31 -0.23 -0.55 8.42 7.85 3dkyA1 LYS 74 HA -0.04 0.03 0.46 -0.75 4.32 4.02 3dkyA1 LYS 74 HB2 -0.06 0.38 0.29 -0.04 1.87 2.44 3dkyA1 LYS 74 HB3 -0.09 -0.01 0.08 -0.04 1.79 1.72 3dkyA1 LYS 74 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.40 3dkyA1 LYS 74 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3dkyA1 LYS 74 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3dkyA1 LYS 74 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 3dkyA1 LYS 74 HE2 0.15 -0.02 -0.02 -0.04 2.99 3.06 3dkyA1 LYS 74 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 3dkyA1 ILE 75 H -0.17 0.49 -0.38 -0.55 8.25 7.64 3dkyA1 ILE 75 HA -0.08 0.13 0.31 -0.75 4.18 3.79 3dkyA1 ILE 75 HB -0.36 0.06 -0.12 -0.04 1.89 1.43 3dkyA1 ILE 75 HG12 -0.31 0.04 -0.17 -0.04 1.49 1.01 3dkyA1 ILE 75 HG13 -0.73 -0.05 -0.20 -0.04 1.21 0.19 3dkyA1 ILE 75 HG23 -0.27 -0.01 -0.24 -0.04 0.93 0.37 3dkyA1 ILE 75 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 3dkyA1 LYS 76 H -0.11 0.29 -0.23 -0.55 8.42 7.82 3dkyA1 LYS 76 HA -0.06 0.17 0.35 -0.75 4.32 4.03 3dkyA1 LYS 76 HB2 -0.06 0.02 0.22 -0.04 1.87 2.01 3dkyA1 LYS 76 HB3 -0.04 -0.09 -0.02 -0.04 1.79 1.59 3dkyA1 LYS 76 HG2 -0.06 0.04 0.03 -0.04 1.46 1.43 3dkyA1 LYS 76 HG3 -0.09 0.25 0.09 -0.04 1.46 1.67 3dkyA1 LYS 76 HD2 -0.05 -0.07 -0.01 -0.04 1.69 1.52 3dkyA1 LYS 76 HD3 -0.04 -0.07 0.08 -0.04 1.68 1.61 3dkyA1 LYS 76 HE2 -0.04 0.29 0.13 -0.04 2.99 3.33 3dkyA1 LYS 76 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.79 3dkyA1 LEU 77 H -0.04 0.56 -0.13 -0.55 8.37 8.22 3dkyA1 LEU 77 HA -0.01 -0.04 0.27 -0.75 4.35 3.82 3dkyA1 LEU 77 HB2 -0.02 0.24 0.11 -0.04 1.64 1.92 3dkyA1 LEU 77 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.77 3dkyA1 LEU 77 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 3dkyA1 LEU 77 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 3dkyA1 LEU 77 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 3dkyA1 LEU 78 H -0.02 0.18 -1.32 -0.55 8.37 6.67 3dkyA1 LEU 78 HA 0.01 0.14 0.87 -0.75 4.35 4.62 3dkyA1 LEU 78 HB2 0.01 0.15 -0.19 -0.04 1.64 1.57 3dkyA1 LEU 78 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 3dkyA1 LEU 78 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 3dkyA1 LEU 78 HD13 0.06 -0.02 -0.25 -0.04 0.93 0.68 3dkyA1 LEU 78 HD23 0.03 -0.00 0.09 -0.04 0.89 0.96 3dkyA1 LEU 79 H -0.00 0.12 0.29 -0.55 8.37 8.23 3dkyA1 LEU 79 HA 0.06 0.09 0.91 -0.75 4.35 4.65 3dkyA1 LEU 79 HB2 -0.00 0.15 0.05 -0.04 1.64 1.80 3dkyA1 LEU 79 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 3dkyA1 LEU 79 HG 0.07 0.03 -0.34 -0.04 1.64 1.35 3dkyA1 LEU 79 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.88 3dkyA1 LEU 79 HD23 0.18 0.03 0.06 -0.04 0.89 1.12 3dkyA1 GLY 80 H -0.00 0.45 0.38 -0.55 8.43 8.71 3dkyA1 GLY 80 HA2 0.00 -0.03 0.43 -0.51 4.01 3.90 3dkyA1 GLY 80 HA3 0.01 0.25 0.99 -0.51 4.01 4.75 3dkyA1 GLU 81 H -0.01 0.16 0.17 -0.55 8.60 8.37 3dkyA1 GLU 81 HA -0.03 0.03 0.28 -0.75 4.29 3.82 3dkyA1 GLU 81 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 3dkyA1 GLU 81 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 3dkyA1 GLU 81 HG2 -0.02 0.04 0.14 -0.04 2.34 2.46 3dkyA1 GLU 81 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.34 3dkyA1 LYS 82 H -0.01 0.05 -0.81 -0.55 8.42 7.10 3dkyA1 LYS 82 HA -0.01 0.22 0.61 -0.75 4.32 4.40 3dkyA1 LYS 82 HB2 -0.01 -0.10 -0.04 -0.04 1.87 1.68 3dkyA1 LYS 82 HB3 -0.00 0.07 0.02 -0.04 1.79 1.83 3dkyA1 LYS 82 HG2 -0.02 0.01 0.12 -0.04 1.46 1.54 3dkyA1 LYS 82 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 3dkyA1 LYS 82 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 3dkyA1 LYS 82 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 3dkyA1 LYS 82 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.90 3dkyA1 LYS 82 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3dkyA1 SER 83 H -0.01 0.35 -0.06 -0.55 8.46 8.20 3dkyA1 SER 83 HA 0.07 0.10 0.62 -0.75 4.49 4.52 3dkyA1 SER 83 HB2 -0.01 -0.15 0.01 -0.04 3.95 3.76 3dkyA1 SER 83 HB3 0.01 0.34 0.11 -0.04 3.93 4.35 3dkyA1 LEU 84 H -0.06 0.15 0.03 -0.55 8.37 7.94 3dkyA1 LEU 84 HA 0.07 0.16 0.13 -0.75 4.35 3.96 3dkyA1 LEU 84 HB2 -0.07 -0.29 0.13 -0.04 1.64 1.37 3dkyA1 LEU 84 HB3 -0.05 0.36 0.35 -0.04 1.64 2.26 3dkyA1 LEU 84 HG -0.41 0.05 -0.15 -0.04 1.64 1.09 3dkyA1 LEU 84 HD13 -0.20 0.02 -0.35 -0.04 0.93 0.36 3dkyA1 LEU 84 HD23 -0.49 -0.01 -0.19 -0.04 0.89 0.16 3dkyA1 ALA 85 H 0.02 -0.48 0.22 -0.55 8.40 7.61 3dkyA1 ALA 85 HA -0.02 0.12 0.33 -0.75 4.34 4.01 3dkyA1 ALA 85 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3dkyA1 MET 86 H 0.03 -0.32 0.21 -0.55 8.47 7.84 3dkyA1 MET 86 HA 0.04 0.21 0.70 -0.75 4.52 4.72 3dkyA1 MET 86 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 3dkyA1 MET 86 HB3 0.06 -0.03 0.26 -0.04 2.03 2.28 3dkyA1 MET 86 HG2 0.06 -0.03 -0.18 -0.04 2.63 2.44 3dkyA1 MET 86 HG3 0.05 0.05 -0.08 -0.04 2.56 2.54 3dkyA1 MET 86 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 3dkyA1 VAL 87 H 0.05 0.28 0.15 -0.55 8.24 8.17 3dkyA1 VAL 87 HA 0.19 0.28 1.06 -0.75 4.13 4.91 3dkyA1 VAL 87 HB 0.04 -0.02 0.18 -0.04 2.12 2.27 3dkyA1 VAL 87 HG13 0.15 0.01 -0.13 -0.04 0.97 0.97 3dkyA1 VAL 87 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 3dkyA1 GLN 88 H 0.13 0.41 0.27 -0.55 8.47 8.74 3dkyA1 GLN 88 HA 0.09 0.12 0.79 -0.75 4.36 4.60 3dkyA1 GLN 88 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.09 3dkyA1 GLN 88 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 3dkyA1 GLN 88 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 3dkyA1 GLN 88 HG3 0.05 -0.02 -0.17 -0.04 2.39 2.22 3dkyA1 GLN 88 HE21 0.01 0.01 -0.08 -0.04 6.97 6.86 3dkyA1 GLN 88 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 3dkyA1 VAL 89 H 0.04 0.16 0.16 -0.55 8.24 8.05 3dkyA1 VAL 89 HA -0.08 0.19 0.98 -0.75 4.13 4.47 3dkyA1 VAL 89 HB -0.06 0.01 -0.01 -0.04 2.12 2.02 3dkyA1 VAL 89 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 3dkyA1 VAL 89 HG23 -0.21 0.03 -0.16 -0.04 0.95 0.57 3dkyA1 VAL 90 H -0.08 0.64 0.32 -0.55 8.24 8.57 3dkyA1 VAL 90 HA -0.03 -0.01 0.36 -0.75 4.13 3.70 3dkyA1 VAL 90 HB 0.07 0.06 -0.30 -0.04 2.12 1.91 3dkyA1 VAL 90 HG13 -0.05 -0.04 -0.47 -0.04 0.97 0.37 3dkyA1 VAL 90 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.63 3dkyA1 LEU 91 H -0.04 0.05 0.15 -0.55 8.37 7.99 3dkyA1 LEU 91 HA -0.01 0.26 0.71 -0.75 4.35 4.57 3dkyA1 LEU 91 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.56 3dkyA1 LEU 91 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 3dkyA1 LEU 91 HG -0.02 0.13 -0.09 -0.04 1.64 1.62 3dkyA1 LEU 91 HD13 -0.02 -0.03 0.10 -0.04 0.93 0.93 3dkyA1 LEU 91 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3dkyA1 ASN 92 H -0.05 0.06 0.00 -0.55 8.53 8.00 3dkyA1 ASN 92 HA -0.08 0.26 0.90 -0.75 4.76 5.09 3dkyA1 ASN 92 HB2 -0.02 0.14 -0.03 -0.04 2.88 2.92 3dkyA1 ASN 92 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.83 3dkyA1 ASN 92 HD21 0.00 0.07 0.02 -0.04 7.03 7.08 3dkyA1 ASN 92 HD22 0.00 0.06 0.03 -0.04 7.74 7.79 3dkyA1 VAL 93 H -0.22 0.34 0.07 -0.55 8.24 7.88 3dkyA1 VAL 93 HA -0.14 0.06 0.03 -0.75 4.13 3.32 3dkyA1 VAL 93 HB -0.18 0.11 0.04 -0.04 2.12 2.05 3dkyA1 VAL 93 HG13 -0.15 0.01 -0.12 -0.04 0.97 0.67 3dkyA1 VAL 93 HG23 -0.95 0.03 -0.01 -0.04 0.95 -0.02 3dkyA1 GLU 94 H -0.05 0.10 -0.22 -0.55 8.60 7.88 3dkyA1 GLU 94 HA 0.01 0.13 0.36 -0.75 4.29 4.04 3dkyA1 GLU 94 HB2 -0.02 0.08 0.07 -0.04 2.09 2.18 3dkyA1 GLU 94 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.90 3dkyA1 GLU 94 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 3dkyA1 GLU 94 HG3 -0.03 0.06 -0.04 -0.04 2.34 2.30 3dkyA1 ASN 95 H 0.00 0.09 -0.18 -0.55 8.53 7.89 3dkyA1 ASN 95 HA 0.06 0.06 0.53 -0.75 4.76 4.65 3dkyA1 ASN 95 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 3dkyA1 ASN 95 HB3 0.00 0.09 0.11 -0.04 2.79 2.96 3dkyA1 ASN 95 HD21 0.06 -0.02 -0.10 -0.04 7.03 6.93 3dkyA1 ASN 95 HD22 0.01 0.07 -0.32 -0.04 7.74 7.46 3dkyA1 MET 96 H 0.01 0.51 -0.17 -0.55 8.47 8.27 3dkyA1 MET 96 HA -0.01 0.04 0.49 -0.75 4.52 4.29 3dkyA1 MET 96 HB2 -0.06 -0.07 0.01 -0.04 2.15 1.99 3dkyA1 MET 96 HB3 -0.01 0.13 0.00 -0.04 2.03 2.10 3dkyA1 MET 96 HG2 -0.05 0.06 -0.11 -0.04 2.63 2.49 3dkyA1 MET 96 HG3 -0.06 0.01 -0.18 -0.04 2.56 2.29 3dkyA1 MET 96 HE3 -0.18 -0.02 -0.06 -0.04 2.10 1.79 3dkyA1 TYR 97 H 0.14 0.33 -0.42 -0.55 8.29 7.79 3dkyA1 TYR 97 HA -0.03 0.09 0.42 -0.75 4.56 4.28 3dkyA1 TYR 97 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 3dkyA1 TYR 97 HB3 0.02 0.12 0.09 -0.04 2.98 3.17 3dkyA1 TYR 97 HD2 0.03 0.03 -0.22 -0.04 7.15 6.96 3dkyA1 TYR 97 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 3dkyA1 LEU 98 H 0.15 0.31 -0.25 -0.55 8.37 8.04 3dkyA1 LEU 98 HA 0.09 0.15 0.57 -0.75 4.35 4.41 3dkyA1 LEU 98 HB2 0.09 0.01 0.07 -0.04 1.64 1.78 3dkyA1 LEU 98 HB3 0.07 -0.03 -0.40 -0.04 1.64 1.24 3dkyA1 LEU 98 HG 0.15 0.06 -0.04 -0.04 1.64 1.77 3dkyA1 LEU 98 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3dkyA1 LEU 98 HD23 0.09 0.05 -0.03 -0.04 0.89 0.96 3dkyA1 TYR 99 H 0.12 0.28 -0.56 -0.55 8.29 7.58 3dkyA1 TYR 99 HA -0.02 -0.09 0.43 -0.75 4.56 4.13 3dkyA1 TYR 99 HB2 -0.04 0.00 0.07 -0.04 3.06 3.05 3dkyA1 TYR 99 HB3 -0.13 0.16 0.08 -0.04 2.98 3.05 3dkyA1 TYR 99 HD2 -0.20 -0.02 -0.20 -0.04 7.15 6.69 3dkyA1 TYR 99 HE2 -0.20 0.03 -0.07 -0.04 6.85 6.56 3dkyA1 LEU 100 H -0.05 0.30 -0.37 -0.55 8.37 7.70 3dkyA1 LEU 100 HA -0.04 0.03 0.40 -0.75 4.35 3.99 3dkyA1 LEU 100 HB2 -0.30 0.13 -0.04 -0.04 1.64 1.40 3dkyA1 LEU 100 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.40 3dkyA1 LEU 100 HG -0.16 0.18 0.15 -0.04 1.64 1.76 3dkyA1 LEU 100 HD13 -0.43 -0.01 -0.14 -0.04 0.93 0.31 3dkyA1 LEU 100 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.64 3dkyA1 THR 101 H -0.11 0.19 -0.73 -0.55 8.28 7.08 3dkyA1 THR 101 HA -0.11 0.25 0.84 -0.75 4.39 4.61 3dkyA1 THR 101 HB -0.02 0.03 0.12 -0.04 4.32 4.41 3dkyA1 THR 101 HG23 -0.05 -0.04 -0.35 -0.04 1.22 0.74 3dkyA1 HIS 102 H -0.33 0.53 -0.32 -0.55 8.41 7.75 3dkyA1 HIS 102 HA -0.33 -0.07 0.26 -0.75 4.63 3.74 3dkyA1 HIS 102 HB2 -0.03 0.15 -0.38 -0.04 3.26 2.96 3dkyA1 HIS 102 HB3 -0.09 0.02 -0.05 -0.04 3.20 3.03 3dkyA1 HIS 102 HD2 0.25 0.33 -0.22 -0.04 6.97 7.28 3dkyA1 HIS 102 HE1 0.14 -0.02 -0.05 -0.04 7.75 7.77 3dkyA1 GLU 103 H -0.02 0.35 -0.32 -0.55 8.60 8.06 3dkyA1 GLU 103 HA 0.01 0.22 0.69 -0.75 4.29 4.46 3dkyA1 GLU 103 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 3dkyA1 GLU 103 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 3dkyA1 GLU 103 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.26 3dkyA1 GLU 103 HG3 -0.00 0.17 -0.13 -0.04 2.34 2.33 3dkyA1 SER 104 H 0.02 0.06 -0.44 -0.55 8.46 7.56 3dkyA1 SER 104 HA 0.05 0.23 0.72 -0.75 4.49 4.74 3dkyA1 SER 104 HB2 0.10 -0.10 0.06 -0.04 3.95 3.96 3dkyA1 SER 104 HB3 0.10 0.06 -0.23 -0.04 3.93 3.82 3dkyA1 LYS 105 H 0.05 0.14 0.11 -0.55 8.42 8.16 3dkyA1 LYS 105 HA 0.03 0.15 0.27 -0.75 4.32 4.02 3dkyA1 LYS 105 HB2 0.04 -0.07 0.16 -0.04 1.87 1.96 3dkyA1 LYS 105 HB3 0.03 0.07 -0.02 -0.04 1.79 1.83 3dkyA1 LYS 105 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 3dkyA1 LYS 105 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 3dkyA1 LYS 105 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 3dkyA1 LYS 105 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3dkyA1 LYS 105 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3dkyA1 LYS 105 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3dkyA1 ASP 106 H 0.08 0.04 -0.08 -0.55 8.40 7.89 3dkyA1 ASP 106 HA 0.06 0.11 0.37 -0.75 4.63 4.42 3dkyA1 ASP 106 HB2 0.14 0.09 -0.04 -0.04 2.71 2.86 3dkyA1 ASP 106 HB3 0.08 0.03 0.06 -0.04 2.70 2.83 3dkyA1 ALA 107 H 0.10 -0.00 -0.41 -0.55 8.40 7.55 3dkyA1 ALA 107 HA 0.04 0.08 0.17 -0.75 4.34 3.87 3dkyA1 ALA 107 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 3dkyA1 ILE 108 H 0.03 0.55 -0.14 -0.55 8.25 8.14 3dkyA1 ILE 108 HA -0.00 0.14 0.44 -0.75 4.18 4.00 3dkyA1 ILE 108 HB 0.02 0.01 0.05 -0.04 1.89 1.93 3dkyA1 ILE 108 HG12 0.00 0.02 0.02 -0.04 1.49 1.49 3dkyA1 ILE 108 HG13 0.01 0.02 -0.09 -0.04 1.21 1.12 3dkyA1 ILE 108 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 3dkyA1 ILE 108 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.59 3dkyA1 ALA 109 H 0.02 0.44 -0.18 -0.55 8.40 8.14 3dkyA1 ALA 109 HA 0.01 0.11 0.56 -0.75 4.34 4.27 3dkyA1 ALA 109 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 3dkyA1 LYS 110 H 0.02 0.19 -0.36 -0.55 8.42 7.72 3dkyA1 LYS 110 HA 0.01 0.12 0.74 -0.75 4.32 4.44 3dkyA1 LYS 110 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 3dkyA1 LYS 110 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 3dkyA1 LYS 110 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 3dkyA1 LYS 110 HG3 0.04 -0.00 -0.04 -0.04 1.46 1.41 3dkyA1 LYS 110 HD2 0.08 -0.02 -0.03 -0.04 1.69 1.68 3dkyA1 LYS 110 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 3dkyA1 LYS 110 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.96 3dkyA1 LYS 110 HE3 0.09 0.10 -0.12 -0.04 2.99 3.01 3dkyA1 LYS 111 H -0.01 0.26 -0.55 -0.55 8.42 7.57 3dkyA1 LYS 111 HA -0.02 0.08 0.33 -0.75 4.32 3.95 3dkyA1 LYS 111 HB2 -0.01 0.01 -0.52 -0.04 1.87 1.30 3dkyA1 LYS 111 HB3 -0.01 -0.05 0.21 -0.04 1.79 1.90 3dkyA1 LYS 111 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.43 3dkyA1 LYS 111 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 3dkyA1 LYS 111 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3dkyA1 LYS 111 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3dkyA1 LYS 111 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3dkyA1 LYS 111 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3dkyA1 LYS 112 H -0.08 0.32 -0.18 -0.55 8.42 7.92 3dkyA1 LYS 112 HA -0.13 0.09 0.52 -0.75 4.32 4.04 3dkyA1 LYS 112 HB2 -0.41 -0.03 0.02 -0.04 1.87 1.41 3dkyA1 LYS 112 HB3 -1.06 -0.04 -0.01 -0.04 1.79 0.63 3dkyA1 LYS 112 HG2 -0.15 0.05 -0.01 -0.04 1.46 1.31 3dkyA1 LYS 112 HG3 -0.11 0.04 -0.08 -0.04 1.46 1.27 3dkyA1 LYS 112 HD2 -0.11 -0.10 -0.03 -0.04 1.69 1.41 3dkyA1 LYS 112 HD3 -0.19 -0.00 -0.02 -0.04 1.68 1.43 3dkyA1 LYS 112 HE2 0.08 0.05 -0.02 -0.04 2.99 3.05 3dkyA1 LYS 112 HE3 0.05 0.03 -0.03 -0.04 2.99 3.00 3dkyA1 HIS 113 H -0.07 0.06 0.15 -0.55 8.41 8.00 3dkyA1 HIS 113 HA -0.13 0.03 0.35 -0.75 4.63 4.12 3dkyA1 HIS 113 HB2 -0.13 0.03 0.17 -0.04 3.26 3.28 3dkyA1 HIS 113 HB3 -0.17 -0.05 0.15 -0.04 3.20 3.10 3dkyA1 HIS 113 HD2 -0.16 -0.02 0.01 -0.04 6.97 6.75 3dkyA1 HIS 113 HE1 -0.60 -0.09 -0.03 -0.04 7.75 6.99 3dkyA1 VAL 114 H -0.26 0.10 0.23 -0.55 8.24 7.76 3dkyA1 VAL 114 HA -0.06 0.14 0.25 -0.75 4.13 3.70 3dkyA1 VAL 114 HB -0.19 -0.09 0.13 -0.04 2.12 1.94 3dkyA1 VAL 114 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 3dkyA1 VAL 114 HG23 -0.06 0.04 0.05 -0.04 0.95 0.93 3dkyA1 TYR 115 H 0.05 0.40 0.18 -0.55 8.29 8.37 3dkyA1 TYR 115 HA -0.22 0.22 1.01 -0.75 4.56 4.81 3dkyA1 TYR 115 HB2 -0.19 -0.01 0.03 -0.04 3.06 2.86 3dkyA1 TYR 115 HB3 -0.13 -0.11 0.06 -0.04 2.98 2.76 3dkyA1 TYR 115 HD2 -0.15 -0.05 -0.10 -0.04 7.15 6.80 3dkyA1 TYR 115 HE2 -0.06 -0.00 -0.01 -0.04 6.85 6.73 3dkyA1 ASP 116 H 0.11 0.16 0.15 -0.55 8.40 8.27 3dkyA1 ASP 116 HA 0.00 0.13 0.56 -0.75 4.63 4.56 3dkyA1 ASP 116 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 3dkyA1 ASP 116 HB3 0.04 -0.03 0.20 -0.04 2.70 2.87 3dkyA1 LYS 117 H 0.00 0.26 0.24 -0.55 8.42 8.37 3dkyA1 LYS 117 HA -0.02 0.10 0.41 -0.75 4.32 4.04 3dkyA1 LYS 117 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 3dkyA1 LYS 117 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 3dkyA1 LYS 117 HG2 0.02 -0.03 0.10 -0.04 1.46 1.50 3dkyA1 LYS 117 HG3 0.03 0.03 -0.14 -0.04 1.46 1.34 3dkyA1 LYS 117 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 3dkyA1 LYS 117 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 3dkyA1 LYS 117 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 3dkyA1 LYS 117 HE3 0.02 0.03 0.05 -0.04 2.99 3.04 3dkyA1 ALA 118 H 0.01 -0.00 -0.45 -0.55 8.40 7.41 3dkyA1 ALA 118 HA 0.02 0.16 0.55 -0.75 4.34 4.31 3dkyA1 ALA 118 HB3 0.02 0.00 0.05 -0.04 1.41 1.43 3dkyA1 ASP 119 H 0.01 0.43 -0.26 -0.55 8.40 8.04 3dkyA1 ASP 119 HA 0.02 0.16 0.64 -0.75 4.63 4.70 3dkyA1 ASP 119 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 3dkyA1 ASP 119 HB3 0.05 -0.07 0.13 -0.04 2.70 2.77 3dkyA1 ILE 120 H -0.03 0.03 -0.34 -0.55 8.25 7.36 3dkyA1 ILE 120 HA -0.08 0.22 0.45 -0.75 4.18 4.02 3dkyA1 ILE 120 HB -0.04 0.10 0.01 -0.04 1.89 1.93 3dkyA1 ILE 120 HG12 -0.16 0.00 -0.04 -0.04 1.49 1.25 3dkyA1 ILE 120 HG13 -0.07 -0.07 0.06 -0.04 1.21 1.09 3dkyA1 ILE 120 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.49 3dkyA1 ILE 120 HD13 -0.28 -0.02 -0.03 -0.04 0.88 0.51 3dkyA1 LYS 121 H -0.09 0.53 0.33 -0.55 8.42 8.64 3dkyA1 LYS 121 HA -0.05 0.16 0.85 -0.75 4.32 4.53 3dkyA1 LYS 121 HB2 -0.10 -0.09 0.16 -0.04 1.87 1.80 3dkyA1 LYS 121 HB3 -0.12 -0.04 -0.02 -0.04 1.79 1.57 3dkyA1 LYS 121 HG2 -0.04 0.06 -0.18 -0.04 1.46 1.26 3dkyA1 LYS 121 HG3 -0.04 0.25 -0.04 -0.04 1.46 1.59 3dkyA1 LYS 121 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 3dkyA1 LYS 121 HD3 -0.13 -0.08 -0.03 -0.04 1.68 1.40 3dkyA1 LYS 121 HE2 0.03 0.01 0.00 -0.04 2.99 2.98 3dkyA1 LYS 121 HE3 0.06 0.10 0.03 -0.04 2.99 3.14 3dkyA1 LEU 122 H -0.02 0.23 0.13 -0.55 8.37 8.16 3dkyA1 LEU 122 HA -0.07 0.24 1.15 -0.75 4.35 4.92 3dkyA1 LEU 122 HB2 0.05 -0.03 0.20 -0.04 1.64 1.82 3dkyA1 LEU 122 HB3 0.14 0.05 0.06 -0.04 1.64 1.85 3dkyA1 LEU 122 HG 0.02 -0.09 -0.39 -0.04 1.64 1.14 3dkyA1 LEU 122 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 3dkyA1 LEU 122 HD23 0.20 0.01 -0.14 -0.04 0.89 0.92 3dkyA1 ILE 123 H -0.05 0.60 0.24 -0.55 8.25 8.48 3dkyA1 ILE 123 HA -0.04 0.12 0.80 -0.75 4.18 4.31 3dkyA1 ILE 123 HB -0.02 -0.05 0.07 -0.04 1.89 1.85 3dkyA1 ILE 123 HG12 -0.09 -0.00 -0.18 -0.04 1.49 1.18 3dkyA1 ILE 123 HG13 -0.09 0.01 -0.14 -0.04 1.21 0.95 3dkyA1 ILE 123 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 3dkyA1 ILE 123 HD13 -0.16 0.02 -0.20 -0.04 0.88 0.50 3dkyA1 ASN 124 H -0.00 0.15 0.15 -0.55 8.53 8.28 3dkyA1 ASN 124 HA 0.02 0.02 0.31 -0.75 4.76 4.35 3dkyA1 ASN 124 HB2 0.03 0.08 -0.47 -0.04 2.88 2.48 3dkyA1 ASN 124 HB3 0.03 0.06 0.03 -0.04 2.79 2.86 3dkyA1 ASN 124 HD21 0.00 0.43 0.02 -0.04 7.03 7.44 3dkyA1 ASN 124 HD22 0.00 0.29 -0.47 -0.04 7.74 7.53 3dkyA1 ASN 125 H 0.06 0.10 -0.40 -0.55 8.53 7.74 3dkyA1 ASN 125 HA 0.07 0.03 0.21 -0.75 4.76 4.31 3dkyA1 ASN 125 HB2 0.03 0.24 -0.32 -0.04 2.88 2.79 3dkyA1 ASN 125 HB3 0.03 -0.04 0.10 -0.04 2.79 2.83 3dkyA1 ASN 125 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3dkyA1 ASN 125 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3dkyA1 PHE 126 H 0.23 0.21 -0.34 -0.55 8.34 7.89 3dkyA1 PHE 126 HA 0.09 0.05 0.43 -0.75 4.62 4.44 3dkyA1 PHE 126 HB2 0.01 0.23 -0.02 -0.04 3.15 3.33 3dkyA1 PHE 126 HB3 0.03 -0.10 -0.05 -0.04 3.06 2.90 3dkyA1 PHE 126 HD2 0.00 -0.01 -0.39 -0.04 7.28 6.85 3dkyA1 PHE 126 HE2 -0.16 -0.02 -0.18 -0.04 7.38 6.99 3dkyA1 PHE 126 HZ -0.27 -0.03 -0.15 -0.04 7.32 6.84 3dkyA1 ASP 127 H -0.26 0.24 -0.02 -0.55 8.40 7.81 3dkyA1 ASP 127 HA 0.06 0.13 0.41 -0.75 4.63 4.48 3dkyA1 ASP 127 HB2 0.01 0.20 -0.04 -0.04 2.71 2.84 3dkyA1 ASP 127 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 3dkyA1 ILE 128 H -0.07 0.25 -0.03 -0.55 8.25 7.86 3dkyA1 ILE 128 HA -0.41 0.08 0.07 -0.75 4.18 3.16 3dkyA1 ILE 128 HB -1.05 0.05 0.03 -0.04 1.89 0.88 3dkyA1 ILE 128 HG12 -0.49 0.03 -0.06 -0.04 1.49 0.93 3dkyA1 ILE 128 HG13 -0.20 -0.03 -0.14 -0.04 1.21 0.80 3dkyA1 ILE 128 HG23 -0.34 0.01 -0.17 -0.04 0.93 0.39 3dkyA1 ILE 128 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.58 3dkyA1 ASP 129 H -0.07 0.01 -0.77 -0.55 8.40 7.01 3dkyA1 ASP 129 HA -0.05 0.03 0.29 -0.75 4.63 4.16 3dkyA1 ASP 129 HB2 -0.03 0.00 0.00 -0.04 2.71 2.64 3dkyA1 ASP 129 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 3dkyA1 ARG 130 H 0.04 0.71 -0.25 -0.55 8.46 8.41 3dkyA1 ARG 130 HA -0.10 0.19 0.62 -0.75 4.34 4.30 3dkyA1 ARG 130 HB2 -0.39 0.03 0.21 -0.04 1.90 1.71 3dkyA1 ARG 130 HB3 -0.15 -0.01 0.05 -0.04 1.80 1.64 3dkyA1 ARG 130 HG2 -0.07 -0.07 -0.02 -0.04 1.67 1.48 3dkyA1 ARG 130 HG3 -0.03 0.20 0.12 -0.04 1.67 1.92 3dkyA1 ARG 130 HD2 -0.15 0.03 0.03 -0.04 3.22 3.09 3dkyA1 ARG 130 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.05 3dkyA1 TYR 131 H 0.12 0.28 -0.39 -0.55 8.29 7.75 3dkyA1 TYR 131 HA -0.05 0.15 0.57 -0.75 4.56 4.47 3dkyA1 TYR 131 HB2 -0.14 -0.03 -0.07 -0.04 3.06 2.78 3dkyA1 TYR 131 HB3 -0.14 -0.07 0.14 -0.04 2.98 2.88 3dkyA1 TYR 131 HD2 -0.01 -0.03 -0.25 -0.04 7.15 6.82 3dkyA1 TYR 131 HE2 -0.23 0.01 -0.11 -0.04 6.85 6.49 3dkyA1 VAL 132 H 0.01 0.26 -0.00 -0.55 8.24 7.95 3dkyA1 VAL 132 HA -0.01 0.12 0.87 -0.75 4.13 4.36 3dkyA1 VAL 132 HB -0.01 0.00 0.16 -0.04 2.12 2.23 3dkyA1 VAL 132 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.89 3dkyA1 VAL 132 HG23 -0.02 0.03 0.14 -0.04 0.95 1.06 3dkyA1 THR 133 H -0.01 0.15 -0.65 -0.55 8.28 7.22 3dkyA1 THR 133 HA -0.02 0.08 0.53 -0.75 4.39 4.23 3dkyA1 THR 133 HB -0.02 0.04 0.03 -0.04 4.32 4.33 3dkyA1 THR 133 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 3dkyA1 LEU 134 H -0.01 0.12 0.10 -0.55 8.37 8.04 3dkyA1 LEU 134 HA -0.00 0.10 0.36 -0.75 4.35 4.05 3dkyA1 LEU 134 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 3dkyA1 LEU 134 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 3dkyA1 LEU 134 HG 0.00 0.03 0.04 -0.04 1.64 1.67 3dkyA1 LEU 134 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.83 3dkyA1 LEU 134 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 3dkyA1 ASP 135 H 0.00 0.10 0.16 -0.55 8.40 8.11 3dkyA1 ASP 135 HA -0.00 0.11 0.40 -0.75 4.63 4.39 3dkyA1 ASP 135 HB2 0.00 -0.20 0.08 -0.04 2.71 2.56 3dkyA1 ASP 135 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 3dkyA1 VAL 136 H -0.00 0.17 0.21 -0.55 8.24 8.06 3dkyA1 VAL 136 HA -0.01 0.21 0.41 -0.75 4.13 3.98 3dkyA1 VAL 136 HB -0.00 -0.04 0.18 -0.04 2.12 2.22 3dkyA1 VAL 136 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 3dkyA1 VAL 136 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 3dkyA1 GLU 137 H -0.00 0.06 -0.14 -0.55 8.60 7.98 3dkyA1 GLU 137 HA -0.00 0.10 0.31 -0.75 4.29 3.95 3dkyA1 GLU 137 HB2 0.01 0.05 -0.09 -0.04 2.09 2.02 3dkyA1 GLU 137 HB3 0.01 0.08 0.06 -0.04 1.99 2.09 3dkyA1 GLU 137 HG2 0.00 -0.13 0.07 -0.04 2.34 2.24 3dkyA1 GLU 137 HG3 0.00 0.09 0.04 -0.04 2.34 2.43 3dkyA1 GLU 138 H 0.00 0.03 -0.35 -0.55 8.60 7.73 3dkyA1 GLU 138 HA 0.01 0.05 0.33 -0.75 4.29 3.93 3dkyA1 GLU 138 HB2 0.01 0.11 0.09 -0.04 2.09 2.25 3dkyA1 GLU 138 HB3 0.01 0.06 -0.01 -0.04 1.99 2.02 3dkyA1 GLU 138 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 3dkyA1 GLU 138 HG3 0.01 -0.10 0.06 -0.04 2.34 2.26 3dkyA1 LYS 139 H 0.00 0.40 -0.30 -0.55 8.42 7.96 3dkyA1 LYS 139 HA 0.02 -0.00 0.34 -0.75 4.32 3.92 3dkyA1 LYS 139 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3dkyA1 LYS 139 HB3 -0.03 0.12 0.18 -0.04 1.79 2.03 3dkyA1 LYS 139 HG2 -0.07 -0.05 -0.06 -0.04 1.46 1.25 3dkyA1 LYS 139 HG3 -0.01 -0.04 0.16 -0.04 1.46 1.52 3dkyA1 LYS 139 HD2 -0.03 0.08 0.13 -0.04 1.69 1.83 3dkyA1 LYS 139 HD3 -0.05 -0.08 0.07 -0.04 1.68 1.59 3dkyA1 LYS 139 HE2 -0.13 -0.14 0.04 -0.04 2.99 2.71 3dkyA1 LYS 139 HE3 -0.11 0.34 0.15 -0.04 2.99 3.32 3dkyA1 THR 140 H -0.01 0.36 -0.12 -0.55 8.28 7.96 3dkyA1 THR 140 HA -0.00 -0.00 0.34 -0.75 4.39 3.97 3dkyA1 THR 140 HB 0.01 0.02 0.06 -0.04 4.32 4.37 3dkyA1 THR 140 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 3dkyA1 GLU 141 H 0.02 0.69 -0.04 -0.55 8.60 8.73 3dkyA1 GLU 141 HA 0.03 -0.02 0.37 -0.75 4.29 3.91 3dkyA1 GLU 141 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3dkyA1 GLU 141 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 3dkyA1 GLU 141 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 3dkyA1 GLU 141 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3dkyA1 LEU 142 H 0.04 0.79 -0.01 -0.55 8.37 8.64 3dkyA1 LEU 142 HA 0.03 0.03 0.35 -0.75 4.35 4.00 3dkyA1 LEU 142 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 3dkyA1 LEU 142 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 3dkyA1 LEU 142 HG 0.03 0.01 0.03 -0.04 1.64 1.67 3dkyA1 LEU 142 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3dkyA1 LEU 142 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 3dkyA1 PHE 143 H 0.14 0.75 -0.07 -0.55 8.34 8.61 3dkyA1 PHE 143 HA -0.10 -0.05 0.38 -0.75 4.62 4.09 3dkyA1 PHE 143 HB2 -0.11 0.12 0.09 -0.04 3.15 3.21 3dkyA1 PHE 143 HB3 -0.13 0.13 0.13 -0.04 3.06 3.15 3dkyA1 PHE 143 HD2 -0.24 0.01 -0.10 -0.04 7.28 6.91 3dkyA1 PHE 143 HE2 -0.93 -0.02 -0.05 -0.04 7.38 6.34 3dkyA1 PHE 143 HZ -0.74 -0.03 -0.09 -0.04 7.32 6.41 3dkyA1 ASN 144 H 0.05 0.59 -0.27 -0.55 8.53 8.36 3dkyA1 ASN 144 HA -0.16 -0.03 0.40 -0.75 4.76 4.22 3dkyA1 ASN 144 HB2 0.01 0.29 0.20 -0.04 2.88 3.33 3dkyA1 ASN 144 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.70 3dkyA1 ASN 144 HD21 0.04 -0.04 -0.00 -0.04 7.03 6.98 3dkyA1 ASN 144 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 3dkyA1 VAL 145 H -0.05 0.40 -0.25 -0.55 8.24 7.79 3dkyA1 VAL 145 HA -0.05 0.03 0.63 -0.75 4.13 3.99 3dkyA1 VAL 145 HB -0.02 0.24 0.21 -0.04 2.12 2.51 3dkyA1 VAL 145 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3dkyA1 VAL 145 HG23 0.04 0.07 0.05 -0.04 0.95 1.06 3dkyA1 VAL 146 H -0.15 0.65 0.02 -0.55 8.24 8.21 3dkyA1 VAL 146 HA -0.20 -0.01 0.40 -0.75 4.13 3.57 3dkyA1 VAL 146 HB -0.42 0.19 0.14 -0.04 2.12 1.98 3dkyA1 VAL 146 HG13 -0.21 -0.04 -0.03 -0.04 0.97 0.65 3dkyA1 VAL 146 HG23 -0.06 0.07 0.02 -0.04 0.95 0.93 3dkyA1 VAL 147 H -0.36 0.42 -0.38 -0.55 8.24 7.37 3dkyA1 VAL 147 HA -0.31 0.02 0.52 -0.75 4.13 3.61 3dkyA1 VAL 147 HB -0.25 0.14 0.20 -0.04 2.12 2.17 3dkyA1 VAL 147 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.76 3dkyA1 VAL 147 HG23 -0.51 0.01 -0.00 -0.04 0.95 0.40 3dkyA1 SER 148 H -0.13 0.51 0.06 -0.55 8.46 8.36 3dkyA1 SER 148 HA -0.08 -0.03 0.36 -0.75 4.49 3.99 3dkyA1 SER 148 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 3dkyA1 SER 148 HB3 -0.05 0.04 0.20 -0.04 3.93 4.08 3dkyA1 LEU 149 H -0.18 0.57 -0.57 -0.55 8.37 7.63 3dkyA1 LEU 149 HA -0.14 0.01 0.56 -0.75 4.35 4.03 3dkyA1 LEU 149 HB2 -0.28 0.12 0.12 -0.04 1.64 1.56 3dkyA1 LEU 149 HB3 -0.43 -0.07 -0.09 -0.04 1.64 1.02 3dkyA1 LEU 149 HG -0.49 -0.01 -0.03 -0.04 1.64 1.07 3dkyA1 LEU 149 HD13 -0.50 0.00 -0.16 -0.04 0.93 0.24 3dkyA1 LEU 149 HD23 -0.92 -0.02 -0.05 -0.04 0.89 -0.14 3dkyA1 ILE 150 H -0.18 0.64 0.05 -0.55 8.25 8.22 3dkyA1 ILE 150 HA -0.08 -0.07 0.39 -0.75 4.18 3.67 3dkyA1 ILE 150 HB -0.16 0.06 0.13 -0.04 1.89 1.88 3dkyA1 ILE 150 HG12 -0.05 -0.13 -0.03 -0.04 1.49 1.24 3dkyA1 ILE 150 HG13 -0.19 0.15 0.12 -0.04 1.21 1.25 3dkyA1 ILE 150 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3dkyA1 ILE 150 HD13 -0.41 -0.04 -0.05 -0.04 0.88 0.34 3dkyA1 ARG 151 H -0.10 0.61 -0.13 -0.55 8.46 8.29 3dkyA1 ARG 151 HA -0.04 0.03 0.46 -0.75 4.34 4.03 3dkyA1 ARG 151 HB2 -0.08 0.05 0.14 -0.04 1.90 1.98 3dkyA1 ARG 151 HB3 -0.06 0.00 -0.05 -0.04 1.80 1.65 3dkyA1 ARG 151 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.55 3dkyA1 ARG 151 HG3 -0.07 0.04 -0.14 -0.04 1.67 1.46 3dkyA1 ARG 151 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.02 3dkyA1 ARG 151 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.09 3dkyA1 ALA 152 H -0.10 0.70 0.01 -0.55 8.40 8.46 3dkyA1 ALA 152 HA -0.18 -0.01 0.32 -0.75 4.34 3.72 3dkyA1 ALA 152 HB3 -0.31 -0.01 0.14 -0.04 1.41 1.19 3dkyA1 TYR 153 H 0.03 0.44 -0.22 -0.55 8.29 8.00 3dkyA1 TYR 153 HA -0.01 0.18 0.69 -0.75 4.56 4.67 3dkyA1 TYR 153 HB2 -0.17 0.01 0.01 -0.04 3.06 2.87 3dkyA1 TYR 153 HB3 0.04 -0.04 0.11 -0.04 2.98 3.05 3dkyA1 TYR 153 HD2 -0.10 0.16 0.05 -0.04 7.15 7.21 3dkyA1 TYR 153 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3dkyA1 THR 154 H -0.01 0.43 -0.59 -0.55 8.28 7.56 3dkyA1 THR 154 HA 0.02 0.10 0.34 -0.75 4.39 4.10 3dkyA1 THR 154 HB 0.03 0.01 0.01 -0.04 4.32 4.33 3dkyA1 THR 154 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 3dkyA1 LEU 155 H 0.05 0.26 -0.12 -0.55 8.37 8.02 3dkyA1 LEU 155 HA 0.08 0.06 0.53 -0.75 4.35 4.27 3dkyA1 LEU 155 HB2 0.13 -0.04 0.03 -0.04 1.64 1.72 3dkyA1 LEU 155 HB3 0.10 -0.17 -0.23 -0.04 1.64 1.31 3dkyA1 LEU 155 HG 0.01 0.06 -0.24 -0.04 1.64 1.43 3dkyA1 LEU 155 HD13 -0.25 -0.04 -0.21 -0.04 0.93 0.40 3dkyA1 LEU 155 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3dkyA1 GLN 156 H 0.05 0.11 0.16 -0.55 8.47 8.24 3dkyA1 GLN 156 HA 0.15 0.14 0.15 -0.75 4.36 4.05 3dkyA1 GLN 156 HB2 0.02 -0.09 0.08 -0.04 2.15 2.11 3dkyA1 GLN 156 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 3dkyA1 GLN 156 HG2 0.05 0.07 -0.22 -0.04 2.40 2.25 3dkyA1 GLN 156 HG3 0.03 0.15 0.04 -0.04 2.39 2.57 3dkyA1 GLN 156 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 3dkyA1 GLN 156 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 3dkyA1 ASN 157 H -0.26 0.13 -0.12 -0.55 8.53 7.72 3dkyA1 ASN 157 HA -2.02 0.16 0.44 -0.75 4.76 2.58 3dkyA1 ASN 157 HB2 -0.44 -0.06 0.13 -0.04 2.88 2.47 3dkyA1 ASN 157 HB3 -0.28 0.40 -0.07 -0.04 2.79 2.80 3dkyA1 ASN 157 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 3dkyA1 ASN 157 HD22 -0.09 0.19 -0.14 -0.04 7.74 7.66 3dkyA1 ILE 158 H -0.80 0.25 0.12 -0.55 8.25 7.27 3dkyA1 ILE 158 HA -0.10 0.07 0.11 -0.75 4.18 3.51 3dkyA1 ILE 158 HB 0.08 0.06 0.10 -0.04 1.89 2.09 3dkyA1 ILE 158 HG12 -0.85 -0.00 -0.05 -0.04 1.49 0.55 3dkyA1 ILE 158 HG13 -0.43 -0.03 0.09 -0.04 1.21 0.80 3dkyA1 ILE 158 HG23 0.06 0.02 -0.08 -0.04 0.93 0.90 3dkyA1 ILE 158 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.79 3dkyA1 PHE 159 H 0.04 0.11 -0.30 -0.55 8.34 7.63 3dkyA1 PHE 159 HA 0.11 0.10 0.69 -0.75 4.62 4.76 3dkyA1 PHE 159 HB2 -0.05 -0.01 0.07 -0.04 3.15 3.11 3dkyA1 PHE 159 HB3 0.02 0.06 -0.07 -0.04 3.06 3.03 3dkyA1 PHE 159 HD2 0.04 -0.05 -0.08 -0.04 7.28 7.15 3dkyA1 PHE 159 HE2 0.05 0.03 -0.02 -0.04 7.38 7.40 3dkyA1 PHE 159 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 3dkyA1 ASP 160 H 0.04 0.16 -0.01 -0.55 8.40 8.04 3dkyA1 ASP 160 HA 0.10 0.08 0.47 -0.75 4.63 4.52 3dkyA1 ASP 160 HB2 -0.00 -0.11 0.14 -0.04 2.71 2.70 3dkyA1 ASP 160 HB3 0.07 0.10 0.08 -0.04 2.70 2.91 3dkyA1 LEU 161 H -0.01 0.33 -0.38 -0.55 8.37 7.76 3dkyA1 LEU 161 HA 0.06 0.12 0.42 -0.75 4.35 4.19 3dkyA1 LEU 161 HB2 0.22 0.01 -0.08 -0.04 1.64 1.74 3dkyA1 LEU 161 HB3 -0.05 0.06 0.05 -0.04 1.64 1.66 3dkyA1 LEU 161 HG -0.00 -0.03 -0.40 -0.04 1.64 1.16 3dkyA1 LEU 161 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 3dkyA1 LEU 161 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 3dkyA1 TYR 162 H 0.00 0.51 -0.06 -0.55 8.29 8.19 3dkyA1 TYR 162 HA 0.05 -0.02 0.42 -0.75 4.56 4.25 3dkyA1 TYR 162 HB2 -0.04 0.09 0.29 -0.04 3.06 3.37 3dkyA1 TYR 162 HB3 -0.05 -0.03 -0.01 -0.04 2.98 2.84 3dkyA1 TYR 162 HD2 -0.01 -0.04 0.02 -0.04 7.15 7.08 3dkyA1 TYR 162 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 3dkyA1 ASP 163 H 0.14 0.68 0.02 -0.55 8.40 8.69 3dkyA1 ASP 163 HA 0.03 -0.01 0.39 -0.75 4.63 4.28 3dkyA1 ASP 163 HB2 0.09 0.07 0.11 -0.04 2.71 2.94 3dkyA1 ASP 163 HB3 0.04 0.01 -0.06 -0.04 2.70 2.66 3dkyA1 PHE 164 H 0.21 0.39 -0.45 -0.55 8.34 7.94 3dkyA1 PHE 164 HA -0.05 0.02 0.50 -0.75 4.62 4.33 3dkyA1 PHE 164 HB2 -0.07 0.09 0.12 -0.04 3.15 3.26 3dkyA1 PHE 164 HB3 -0.05 0.16 0.15 -0.04 3.06 3.28 3dkyA1 PHE 164 HD2 -0.18 0.03 -0.27 -0.04 7.28 6.81 3dkyA1 PHE 164 HE2 -0.85 0.02 -0.10 -0.04 7.38 6.41 3dkyA1 PHE 164 HZ -0.48 0.02 -0.04 -0.04 7.32 6.78 3dkyA1 ILE 165 H 0.26 0.56 -0.05 -0.55 8.25 8.47 3dkyA1 ILE 165 HA 0.21 -0.01 0.23 -0.75 4.18 3.85 3dkyA1 ILE 165 HB 0.17 0.07 0.04 -0.04 1.89 2.13 3dkyA1 ILE 165 HG12 0.20 0.32 0.07 -0.04 1.49 2.04 3dkyA1 ILE 165 HG13 0.16 -0.10 -0.06 -0.04 1.21 1.17 3dkyA1 ILE 165 HG23 0.11 -0.00 -0.35 -0.04 0.93 0.65 3dkyA1 ILE 165 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 3dkyA1 ASP 166 H 0.06 0.65 -0.26 -0.55 8.40 8.29 3dkyA1 ASP 166 HA -0.01 -0.10 0.29 -0.75 4.63 4.06 3dkyA1 ASP 166 HB2 -0.01 0.16 0.16 -0.04 2.71 2.98 3dkyA1 ASP 166 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.60 3dkyA1 GLU 167 H -0.12 0.37 -0.24 -0.55 8.60 8.06 3dkyA1 GLU 167 HA -0.08 0.09 0.67 -0.75 4.29 4.22 3dkyA1 GLU 167 HB2 -0.27 0.09 0.25 -0.04 2.09 2.12 3dkyA1 GLU 167 HB3 -0.18 -0.02 0.03 -0.04 1.99 1.79 3dkyA1 GLU 167 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 3dkyA1 GLU 167 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.23 3dkyA1 ASN 168 H -0.38 0.47 0.15 -0.55 8.53 8.21 3dkyA1 ASN 168 HA -0.08 0.07 0.42 -0.75 4.76 4.41 3dkyA1 ASN 168 HB2 -0.46 0.04 0.03 -0.04 2.88 2.45 3dkyA1 ASN 168 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.81 3dkyA1 ASN 168 HD21 -0.20 0.01 -0.01 -0.04 7.03 6.79 3dkyA1 ASN 168 HD22 -0.13 0.00 -0.01 -0.04 7.74 7.56 3dkyA1 GLY 169 H -0.02 0.39 -0.72 -0.55 8.43 7.53 3dkyA1 GLY 169 HA2 0.16 -0.12 0.34 -0.51 4.01 3.88 3dkyA1 GLY 169 HA3 0.06 0.25 0.33 -0.51 4.01 4.14 3dkyA1 GLU 170 H 0.02 0.25 -0.05 -0.55 8.60 8.27 3dkyA1 GLU 170 HA 0.03 0.02 0.21 -0.75 4.29 3.79 3dkyA1 GLU 170 HB2 -0.02 0.04 0.00 -0.04 2.09 2.07 3dkyA1 GLU 170 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 3dkyA1 GLU 170 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 3dkyA1 GLU 170 HG3 0.00 -0.00 0.16 -0.04 2.34 2.46 3dkyA1 THR 171 H -0.01 0.21 -0.46 -0.55 8.28 7.47 3dkyA1 THR 171 HA -0.14 0.00 0.26 -0.75 4.39 3.77 3dkyA1 THR 171 HB -0.63 0.05 0.01 -0.04 4.32 3.71 3dkyA1 THR 171 HG23 -0.21 -0.02 0.04 -0.04 1.22 1.00 3dkyA1 TYR 172 H 0.18 0.46 -0.08 -0.55 8.29 8.30 3dkyA1 TYR 172 HA 0.04 0.16 0.85 -0.75 4.56 4.86 3dkyA1 TYR 172 HB2 0.07 -0.01 -0.00 -0.04 3.06 3.07 3dkyA1 TYR 172 HB3 0.04 -0.05 0.07 -0.04 2.98 3.00 3dkyA1 TYR 172 HD2 0.10 0.12 -0.00 -0.04 7.15 7.32 3dkyA1 TYR 172 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 3dkyA1 GLY 173 H 0.08 0.28 -0.23 -0.55 8.43 8.02 3dkyA1 GLY 173 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 3dkyA1 GLY 173 HA3 0.05 0.04 0.46 -0.51 4.01 4.06 3dkyA1 LEU 174 H 0.12 0.38 -0.08 -0.55 8.37 8.25 3dkyA1 LEU 174 HA 0.06 0.13 0.82 -0.75 4.35 4.61 3dkyA1 LEU 174 HB2 0.12 -0.01 -0.01 -0.04 1.64 1.70 3dkyA1 LEU 174 HB3 0.09 -0.01 0.04 -0.04 1.64 1.71 3dkyA1 LEU 174 HG 0.13 0.04 -0.30 -0.04 1.64 1.47 3dkyA1 LEU 174 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3dkyA1 LEU 174 HD23 0.06 0.04 -0.26 -0.04 0.89 0.70 3dkyA1 THR 175 H 0.05 0.07 0.10 -0.55 8.28 7.96 3dkyA1 THR 175 HA 0.03 0.30 0.56 -0.75 4.39 4.54 3dkyA1 THR 175 HB 0.00 -0.15 0.11 -0.04 4.32 4.24 3dkyA1 THR 175 HG23 0.01 0.06 -0.07 -0.04 1.22 1.17 3dkyA1 ILE 176 H -0.00 0.24 0.09 -0.55 8.25 8.03 3dkyA1 ILE 176 HA 0.08 0.14 0.57 -0.75 4.18 4.21 3dkyA1 ILE 176 HB -0.09 -0.05 0.19 -0.04 1.89 1.90 3dkyA1 ILE 176 HG12 -0.04 0.01 0.05 -0.04 1.49 1.47 3dkyA1 ILE 176 HG13 -0.14 0.07 0.03 -0.04 1.21 1.13 3dkyA1 ILE 176 HG23 -0.38 0.02 -0.08 -0.04 0.93 0.45 3dkyA1 ILE 176 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 3dkyA1 ASN 177 H -0.03 0.17 0.03 -0.55 8.53 8.16 3dkyA1 ASN 177 HA -0.01 0.07 0.23 -0.75 4.76 4.30 3dkyA1 ASN 177 HB2 -0.02 -0.00 0.04 -0.04 2.88 2.86 3dkyA1 ASN 177 HB3 -0.02 0.09 0.07 -0.04 2.79 2.88 3dkyA1 ASN 177 HD21 -0.04 0.04 0.01 -0.04 7.03 7.00 3dkyA1 ASN 177 HD22 -0.03 0.03 0.00 -0.04 7.74 7.71 3dkyA1 LEU 178 H 0.04 0.00 -1.35 -0.55 8.37 6.52 3dkyA1 LEU 178 HA 0.02 0.21 0.62 -0.75 4.35 4.45 3dkyA1 LEU 178 HB2 0.03 -0.05 -0.06 -0.04 1.64 1.52 3dkyA1 LEU 178 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 3dkyA1 LEU 178 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 3dkyA1 LEU 178 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3dkyA1 LEU 178 HD23 0.03 0.03 0.02 -0.04 0.89 0.92 3dkyA1 VAL 179 H 0.09 0.42 0.15 -0.55 8.24 8.35 3dkyA1 VAL 179 HA 0.08 0.05 0.49 -0.75 4.13 4.00 3dkyA1 VAL 179 HB 0.21 0.11 0.29 -0.04 2.12 2.69 3dkyA1 VAL 179 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 3dkyA1 VAL 179 HG23 0.08 0.01 0.04 -0.04 0.95 1.05 3dkyA1 ASN 180 H 0.14 0.46 -0.14 -0.55 8.53 8.44 3dkyA1 ASN 180 HA 0.13 -0.02 0.22 -0.75 4.76 4.33 3dkyA1 ASN 180 HB2 0.05 0.07 -0.09 -0.04 2.88 2.87 3dkyA1 ASN 180 HB3 0.06 0.03 -0.09 -0.04 2.79 2.75 3dkyA1 ASN 180 HD21 -0.05 -0.02 -0.09 -0.04 7.03 6.82 3dkyA1 ASN 180 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.60 3dkyA1 GLU 181 H 0.04 0.28 -0.59 -0.55 8.60 7.79 3dkyA1 GLU 181 HA 0.02 0.04 0.52 -0.75 4.29 4.11 3dkyA1 GLU 181 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 3dkyA1 GLU 181 HB3 0.02 0.11 0.16 -0.04 1.99 2.23 3dkyA1 GLU 181 HG2 0.00 0.02 -0.07 -0.04 2.34 2.26 3dkyA1 GLU 181 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 3dkyA1 VAL 182 H 0.05 0.57 -0.14 -0.55 8.24 8.18 3dkyA1 VAL 182 HA 0.02 0.05 0.60 -0.75 4.13 4.05 3dkyA1 VAL 182 HB 0.08 0.01 0.31 -0.04 2.12 2.48 3dkyA1 VAL 182 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.84 3dkyA1 VAL 182 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 3dkyA1 ILE 183 H 0.08 0.51 0.10 -0.55 8.25 8.40 3dkyA1 ILE 183 HA 0.11 0.06 0.29 -0.75 4.18 3.89 3dkyA1 ILE 183 HB 0.13 -0.05 -0.02 -0.04 1.89 1.91 3dkyA1 ILE 183 HG12 0.08 0.13 -0.17 -0.04 1.49 1.49 3dkyA1 ILE 183 HG13 0.08 -0.07 -0.40 -0.04 1.21 0.77 3dkyA1 ILE 183 HG23 0.09 0.03 -0.02 -0.04 0.93 0.99 3dkyA1 ILE 183 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3dkyA1 ALA 184 H 0.03 0.20 -0.74 -0.55 8.40 7.34 3dkyA1 ALA 184 HA 0.02 -0.09 0.24 -0.75 4.34 3.76 3dkyA1 ALA 184 HB3 0.01 0.08 0.06 -0.04 1.41 1.52 3dkyA1 GLY 185 H 0.00 0.07 0.16 -0.55 8.43 8.11 3dkyA1 GLY 185 HA2 -0.01 -0.02 0.47 -0.51 4.01 3.94 3dkyA1 GLY 185 HA3 -0.04 0.19 0.59 -0.51 4.01 4.24 3dkyA1 LYS 186 H -0.11 0.62 -0.48 -0.55 8.42 7.90 3dkyA1 LYS 186 HA -0.07 0.05 0.65 -0.75 4.32 4.20 3dkyA1 LYS 186 HB2 -0.37 0.14 0.07 -0.04 1.87 1.67 3dkyA1 LYS 186 HB3 -0.44 -0.13 0.16 -0.04 1.79 1.34 3dkyA1 LYS 186 HG2 -0.31 0.00 -0.02 -0.04 1.46 1.09 3dkyA1 LYS 186 HG3 -0.81 0.09 0.01 -0.04 1.46 0.71 3dkyA1 LYS 186 HD2 -0.35 0.01 -0.01 -0.04 1.69 1.31 3dkyA1 LYS 186 HD3 -1.06 0.00 0.00 -0.04 1.68 0.58 3dkyA1 LYS 186 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 3dkyA1 LYS 186 HE3 0.03 -0.07 0.04 -0.04 2.99 2.95 3dkyA1 THR 187 H 0.02 0.19 -0.74 -0.55 8.28 7.20 3dkyA1 THR 187 HA 0.08 0.08 0.07 -0.75 4.39 3.87 3dkyA1 THR 187 HB 0.06 0.00 0.02 -0.04 4.32 4.37 3dkyA1 THR 187 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 3dkyA1 GLY 188 H 0.05 0.17 -0.12 -0.55 8.43 7.98 3dkyA1 GLY 188 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 3dkyA1 GLY 188 HA3 0.05 0.07 0.29 -0.51 4.01 3.90 3dkyA1 PHE 189 H 0.21 0.11 -0.17 -0.55 8.34 7.94 3dkyA1 PHE 189 HA 0.03 -0.00 0.39 -0.75 4.62 4.27 3dkyA1 PHE 189 HB2 0.03 -0.05 0.11 -0.04 3.15 3.19 3dkyA1 PHE 189 HB3 0.19 0.18 0.03 -0.04 3.06 3.42 3dkyA1 PHE 189 HD2 0.05 -0.02 -0.07 -0.04 7.28 7.20 3dkyA1 PHE 189 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.37 3dkyA1 PHE 189 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 3dkyA1 MET 190 H 0.20 0.42 -0.44 -0.55 8.47 8.10 3dkyA1 MET 190 HA -0.02 -0.01 0.47 -0.75 4.52 4.20 3dkyA1 MET 190 HB2 0.08 0.23 0.25 -0.04 2.15 2.67 3dkyA1 MET 190 HB3 -0.06 -0.12 0.00 -0.04 2.03 1.81 3dkyA1 MET 190 HG2 0.18 0.09 -0.01 -0.04 2.63 2.85 3dkyA1 MET 190 HG3 0.09 -0.04 -0.05 -0.04 2.56 2.52 3dkyA1 MET 190 HE3 -0.06 0.01 -0.08 -0.04 2.10 1.93 3dkyA1 LYS 191 H 0.08 0.48 0.09 -0.55 8.42 8.52 3dkyA1 LYS 191 HA 0.15 -0.05 0.32 -0.75 4.32 3.98 3dkyA1 LYS 191 HB2 0.07 -0.05 0.12 -0.04 1.87 1.97 3dkyA1 LYS 191 HB3 0.04 0.15 0.11 -0.04 1.79 2.04 3dkyA1 LYS 191 HG2 0.01 0.00 -0.07 -0.04 1.46 1.37 3dkyA1 LYS 191 HG3 0.03 -0.01 -0.08 -0.04 1.46 1.36 3dkyA1 LYS 191 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3dkyA1 LYS 191 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3dkyA1 LYS 191 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3dkyA1 LYS 191 HE3 0.08 -0.04 0.01 -0.04 2.99 3.01 3dkyA1 LEU 192 H 0.01 0.33 -0.43 -0.55 8.37 7.74 3dkyA1 LEU 192 HA -0.02 0.04 0.57 -0.75 4.35 4.18 3dkyA1 LEU 192 HB2 -0.11 0.22 0.15 -0.04 1.64 1.86 3dkyA1 LEU 192 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.44 3dkyA1 LEU 192 HG -0.07 -0.02 -0.01 -0.04 1.64 1.50 3dkyA1 LEU 192 HD13 -0.12 0.02 -0.08 -0.04 0.93 0.71 3dkyA1 LEU 192 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 3dkyA1 LEU 193 H -0.02 0.52 0.09 -0.55 8.37 8.42 3dkyA1 LEU 193 HA -0.04 0.01 0.49 -0.75 4.35 4.06 3dkyA1 LEU 193 HB2 -0.37 0.08 0.24 -0.04 1.64 1.56 3dkyA1 LEU 193 HB3 -0.24 -0.04 0.05 -0.04 1.64 1.37 3dkyA1 LEU 193 HG 0.19 0.24 0.14 -0.04 1.64 2.18 3dkyA1 LEU 193 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.65 3dkyA1 LEU 193 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 3dkyA1 PHE 194 H -0.12 0.60 -0.08 -0.55 8.34 8.20 3dkyA1 PHE 194 HA 0.02 0.10 0.25 -0.75 4.62 4.24 3dkyA1 PHE 194 HB2 -0.00 0.01 -0.01 -0.04 3.15 3.10 3dkyA1 PHE 194 HB3 0.00 0.12 0.07 -0.04 3.06 3.22 3dkyA1 PHE 194 HD2 -0.01 0.14 -0.21 -0.04 7.28 7.17 3dkyA1 PHE 194 HE2 -0.05 0.03 -0.19 -0.04 7.38 7.14 3dkyA1 PHE 194 HZ -0.10 -0.00 -0.26 -0.04 7.32 6.92 3dkyA1 ASP 195 H 0.08 0.30 -0.65 -0.55 8.40 7.59 3dkyA1 ASP 195 HA 0.09 0.11 0.95 -0.75 4.63 5.03 3dkyA1 ASP 195 HB2 0.03 0.11 0.19 -0.04 2.71 3.00 3dkyA1 ASP 195 HB3 0.03 -0.05 0.01 -0.04 2.70 2.64 3dkyA1 GLY 196 H 0.05 0.59 0.04 -0.55 8.43 8.56 3dkyA1 GLY 196 HA2 0.04 0.00 0.47 -0.51 4.01 4.01 3dkyA1 GLY 196 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 3dkyA1 ALA 197 H 0.08 0.65 0.03 -0.55 8.40 8.61 3dkyA1 ALA 197 HA 0.05 0.01 0.20 -0.75 4.34 3.85 3dkyA1 ALA 197 HB3 0.13 -0.02 -0.20 -0.04 1.41 1.28 3dkyA1 TYR 198 H 0.23 0.27 -0.53 -0.55 8.29 7.70 3dkyA1 TYR 198 HA 0.02 -0.02 0.40 -0.75 4.56 4.21 3dkyA1 TYR 198 HB2 0.01 0.10 0.23 -0.04 3.06 3.36 3dkyA1 TYR 198 HB3 0.03 0.03 0.27 -0.04 2.98 3.27 3dkyA1 TYR 198 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 3dkyA1 TYR 198 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 3dkyA1 GLN 199 H 0.27 0.65 0.04 -0.55 8.47 8.88 3dkyA1 GLN 199 HA 0.05 -0.03 0.38 -0.75 4.36 4.01 3dkyA1 GLN 199 HB2 0.08 -0.06 0.13 -0.04 2.15 2.26 3dkyA1 GLN 199 HB3 0.21 -0.08 0.12 -0.04 2.02 2.23 3dkyA1 GLN 199 HG2 0.10 0.58 0.17 -0.04 2.40 3.21 3dkyA1 GLN 199 HG3 0.05 -0.03 -0.06 -0.04 2.39 2.31 3dkyA1 GLN 199 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.86 3dkyA1 GLN 199 HE22 0.06 0.05 -0.00 -0.04 7.69 7.76 3dkyA1 ARG 200 H 0.03 0.46 -0.56 -0.55 8.46 7.84 3dkyA1 ARG 200 HA -0.00 0.03 0.62 -0.75 4.34 4.24 3dkyA1 ARG 200 HB2 0.01 -0.05 -0.03 -0.04 1.90 1.79 3dkyA1 ARG 200 HB3 0.01 0.11 0.08 -0.04 1.80 1.96 3dkyA1 ARG 200 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.55 3dkyA1 ARG 200 HG3 -0.01 0.02 -0.24 -0.04 1.67 1.39 3dkyA1 ARG 200 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3dkyA1 ARG 200 HD3 -0.01 -0.00 0.16 -0.04 3.22 3.33 3dkyA1 SER 201 H -0.05 0.61 0.09 -0.55 8.46 8.57 3dkyA1 SER 201 HA -0.04 0.05 0.52 -0.75 4.49 4.27 3dkyA1 SER 201 HB2 -0.05 -0.07 0.13 -0.04 3.95 3.91 3dkyA1 SER 201 HB3 -0.04 0.09 0.16 -0.04 3.93 4.10 3dkyA1 LYS 202 H -0.15 0.35 -0.27 -0.55 8.42 7.79 3dkyA1 LYS 202 HA -0.14 0.02 0.49 -0.75 4.32 3.95 3dkyA1 LYS 202 HB2 -0.30 0.08 0.06 -0.04 1.87 1.67 3dkyA1 LYS 202 HB3 -0.07 0.09 -0.02 -0.04 1.79 1.75 3dkyA1 LYS 202 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.41 3dkyA1 LYS 202 HG3 -0.11 -0.02 0.09 -0.04 1.46 1.38 3dkyA1 LYS 202 HD2 -0.25 -0.03 -0.01 -0.04 1.69 1.36 3dkyA1 LYS 202 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.49 3dkyA1 LYS 202 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 3dkyA1 LYS 202 HE3 0.18 -0.04 -0.00 -0.04 2.99 3.09 3dkyA1 ARG 203 H -0.05 0.29 -0.82 -0.55 8.46 7.33 3dkyA1 ARG 203 HA -0.02 0.06 0.22 -0.75 4.34 3.85 3dkyA1 ARG 203 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.89 3dkyA1 ARG 203 HB3 -0.02 0.44 0.15 -0.04 1.80 2.32 3dkyA1 ARG 203 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.66 3dkyA1 ARG 203 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 3dkyA1 ARG 203 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 3dkyA1 ARG 203 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18