============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 1 1.000 -2.532 8.409 -6.633 -99.200 -91.000 PHE 7 1.000 -17.057 3.770 -2.165 -99.200 -91.000 TYR 9 0.840 -21.342 4.493 0.775 -99.200 -91.000 HIS 20 0.900 -12.087 0.013 -10.696 -99.200 -91.000 TYR 22 0.840 -7.600 -1.156 -19.167 -99.200 -91.000 PHE 31 1.000 -20.273 12.553 -8.675 -99.200 -91.000 TYR 41 0.840 -31.590 0.198 -3.363 -99.200 -91.000 TYR 44 0.840 -16.983 -4.879 -1.390 -99.200 -91.000 PHE 48 1.000 -12.408 -4.705 -11.170 -99.200 -91.000 HIS 51 0.900 -7.425 -0.892 -12.843 -99.200 -91.000 TRP 68 1.040 -8.197 -6.568 -12.939 -99.200 -91.000 TRP6 68 1.020 -7.669 -5.862 -15.136 -99.200 -91.000 TRP 69 1.040 -14.302 -14.770 -13.242 -99.200 -91.000 TRP6 69 1.020 -16.530 -14.033 -12.915 -99.200 -91.000 HIS 78 0.900 -18.055 -8.107 1.946 -99.200 -91.000 TYR 83 0.840 -26.466 -5.928 2.248 -99.200 -91.000 PHE 87 1.000 -31.209 -5.603 -7.591 -99.200 -91.000 PHE 89 1.000 -26.982 -2.534 -11.323 -99.200 -91.000 PHE 97 1.000 -13.849 -8.622 -15.042 -99.200 -91.000 PHE 114 1.000 -24.134 1.382 -13.734 -99.200 -91.000 HIS 123 0.900 -10.918 -2.183 -27.535 -99.200 -91.000 HIS 124 0.900 -12.190 4.567 -31.397 -99.200 -91.000 PHE 129 1.000 -3.016 2.348 -19.670 -99.200 -91.000 TYR 132 0.840 -4.995 6.478 -15.500 -99.200 -91.000 TYR 135 0.840 -4.867 14.409 -14.377 -99.200 -91.000 TYR 152 0.840 4.603 -4.618 -19.478 -99.200 -91.000 PHE 163 1.000 -12.850 -12.911 -18.063 -99.200 -91.000 PHE 179 1.000 -29.781 0.290 -16.063 -99.200 -91.000 TYR 195 0.840 -28.776 0.322 -29.933 -99.200 -91.000 PHE 209 1.000 -30.412 -0.102 -25.200 -99.200 -91.000 HIS 210 0.900 -33.309 3.151 -18.889 -99.200 -91.000 TRP 211 1.040 -28.167 6.357 -27.004 -99.200 -91.000 TRP6 211 1.020 -26.804 4.531 -27.605 -99.200 -91.000 TYR 212 0.840 -28.360 6.858 -19.322 -99.200 -91.000 HIS 217 0.900 -16.863 4.549 -21.157 -99.200 -91.000 HIS 225 0.900 -24.300 12.495 -11.103 -99.200 -91.000 HIS 226 0.900 -27.933 14.698 -10.422 -99.200 -91.000 PHE 235 1.000 -32.525 -3.777 -13.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkrA1 PHE 3 HA -0.03 -0.08 0.16 -0.75 4.62 3.93 3dkrA1 PHE 3 HB2 -0.04 0.03 -0.00 -0.04 3.15 3.10 3dkrA1 PHE 3 HB3 -0.03 -0.04 -0.00 -0.04 3.06 2.95 3dkrA1 PHE 3 HD2 -0.03 -0.02 -0.17 -0.04 7.28 7.02 3dkrA1 PHE 3 HE2 -0.00 0.01 -0.24 -0.04 7.38 7.11 3dkrA1 PHE 3 HZ 0.00 -0.07 -0.36 -0.04 7.32 6.85 3dkrA1 ARG 4 H -0.61 0.09 0.03 -0.55 8.46 7.42 3dkrA1 ARG 4 HA -0.31 0.19 0.96 -0.75 4.34 4.43 3dkrA1 ARG 4 HB2 -0.25 -0.05 0.08 -0.04 1.90 1.63 3dkrA1 ARG 4 HB3 -0.27 -0.01 -0.11 -0.04 1.80 1.37 3dkrA1 ARG 4 HG2 -0.14 0.05 0.02 -0.04 1.67 1.56 3dkrA1 ARG 4 HG3 -0.12 0.01 -0.08 -0.04 1.67 1.44 3dkrA1 ARG 4 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 3dkrA1 ARG 4 HD3 -0.11 -0.05 -0.04 -0.04 3.22 2.98 3dkrA1 LYS 5 H -0.23 0.17 0.09 -0.55 8.42 7.90 3dkrA1 LYS 5 HA -0.15 0.14 0.46 -0.75 4.32 4.01 3dkrA1 LYS 5 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.86 3dkrA1 LYS 5 HB3 0.04 0.15 0.05 -0.04 1.79 1.99 3dkrA1 PRO 6 HA -0.07 0.05 0.60 -0.51 4.44 4.51 3dkrA1 PRO 6 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 3dkrA1 PRO 6 HB3 -0.06 -0.05 0.10 -0.04 2.02 1.97 3dkrA1 PRO 6 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 3dkrA1 PRO 6 HG3 -0.00 -0.07 0.08 -0.04 2.03 2.00 3dkrA1 PRO 6 HD2 0.10 0.24 0.31 -0.04 3.68 4.29 3dkrA1 PRO 6 HD3 -0.07 0.23 0.23 -0.04 3.65 3.99 3dkrA1 GLN 7 H -0.01 0.12 0.15 -0.55 8.47 8.18 3dkrA1 GLN 7 HA 0.02 0.19 0.84 -0.75 4.36 4.65 3dkrA1 GLN 7 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 3dkrA1 GLN 7 HB3 0.04 0.12 0.07 -0.04 2.02 2.21 3dkrA1 GLN 7 HG2 -0.02 0.07 -0.15 -0.04 2.40 2.26 3dkrA1 GLN 7 HG3 -0.00 -0.03 -0.00 -0.04 2.39 2.31 3dkrA1 GLN 7 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3dkrA1 GLN 7 HE22 -0.01 0.08 -0.08 -0.04 7.69 7.63 3dkrA1 PRO 8 HA -0.08 0.23 0.64 -0.51 4.44 4.72 3dkrA1 PRO 8 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.25 3dkrA1 PRO 8 HB3 -0.12 -0.22 0.22 -0.04 2.02 1.86 3dkrA1 PRO 8 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 3dkrA1 PRO 8 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 3dkrA1 PRO 8 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 3dkrA1 PRO 8 HD3 0.01 0.11 0.15 -0.04 3.65 3.87 3dkrA1 PHE 9 H -0.31 0.41 0.31 -0.55 8.34 8.20 3dkrA1 PHE 9 HA 0.01 0.16 0.61 -0.75 4.62 4.65 3dkrA1 PHE 9 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.12 3dkrA1 PHE 9 HB3 -0.05 0.11 -0.21 -0.04 3.06 2.88 3dkrA1 PHE 9 HD2 -0.38 0.11 -0.18 -0.04 7.28 6.79 3dkrA1 PHE 9 HE2 -0.36 -0.01 -0.15 -0.04 7.38 6.81 3dkrA1 PHE 9 HZ -0.11 -0.04 -0.25 -0.04 7.32 6.88 3dkrA1 GLU 10 H 0.20 0.28 0.16 -0.55 8.60 8.69 3dkrA1 GLU 10 HA -0.02 0.27 1.03 -0.75 4.29 4.83 3dkrA1 GLU 10 HB2 0.19 -0.04 -0.18 -0.04 2.09 2.02 3dkrA1 GLU 10 HB3 0.13 -0.04 0.01 -0.04 1.99 2.06 3dkrA1 GLU 10 HG2 0.16 -0.06 -0.37 -0.04 2.34 2.03 3dkrA1 GLU 10 HG3 0.15 0.24 0.08 -0.04 2.34 2.77 3dkrA1 TYR 11 H 0.07 0.62 0.35 -0.55 8.29 8.77 3dkrA1 TYR 11 HA 0.13 0.13 0.99 -0.75 4.56 5.05 3dkrA1 TYR 11 HB2 0.12 -0.06 0.16 -0.04 3.06 3.24 3dkrA1 TYR 11 HB3 0.11 0.15 0.04 -0.04 2.98 3.24 3dkrA1 TYR 11 HD2 0.16 0.14 -0.10 -0.04 7.15 7.30 3dkrA1 TYR 11 HE2 0.15 -0.05 -0.31 -0.04 6.85 6.60 3dkrA1 GLU 12 H 0.21 0.12 0.14 -0.55 8.60 8.52 3dkrA1 GLU 12 HA 0.24 0.05 0.53 -0.75 4.29 4.35 3dkrA1 GLU 12 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 3dkrA1 GLU 12 HB3 0.12 0.12 0.06 -0.04 1.99 2.26 3dkrA1 GLU 12 HG2 0.12 -0.04 0.06 -0.04 2.34 2.44 3dkrA1 GLU 12 HG3 0.08 0.01 0.02 -0.04 2.34 2.41 3dkrA1 GLY 13 H 0.40 0.11 0.11 -0.55 8.43 8.51 3dkrA1 GLY 13 HA2 0.10 0.25 0.60 -0.51 4.01 4.45 3dkrA1 GLY 13 HA3 0.09 -0.04 0.28 -0.51 4.01 3.82 3dkrA1 THR 14 H 0.11 0.12 0.12 -0.55 8.28 8.08 3dkrA1 THR 14 HA 0.13 0.23 0.94 -0.75 4.39 4.94 3dkrA1 THR 14 HB 0.05 0.02 0.10 -0.04 4.32 4.44 3dkrA1 THR 14 HG23 0.04 0.01 -0.13 -0.04 1.22 1.09 3dkrA1 ASP 15 H 0.07 0.13 0.24 -0.55 8.40 8.30 3dkrA1 ASP 15 HA 0.14 0.17 0.64 -0.75 4.63 4.84 3dkrA1 ASP 15 HB2 0.08 0.02 0.09 -0.04 2.71 2.86 3dkrA1 ASP 15 HB3 0.06 0.00 0.11 -0.04 2.70 2.83 3dkrA1 THR 16 H 0.07 0.07 0.16 -0.55 8.28 8.03 3dkrA1 THR 16 HA 0.15 0.37 1.13 -0.75 4.39 5.29 3dkrA1 THR 16 HB 0.29 -0.04 0.07 -0.04 4.32 4.60 3dkrA1 THR 16 HG23 0.39 0.01 -0.21 -0.04 1.22 1.37 3dkrA1 GLY 17 H -0.01 0.73 0.41 -0.55 8.43 9.02 3dkrA1 GLY 17 HA2 -0.37 0.20 0.92 -0.51 4.01 4.25 3dkrA1 GLY 17 HA3 -0.59 0.01 0.24 -0.51 4.01 3.16 3dkrA1 VAL 18 H -0.00 0.43 0.14 -0.55 8.24 8.26 3dkrA1 VAL 18 HA 0.13 0.25 1.09 -0.75 4.13 4.85 3dkrA1 VAL 18 HB 0.06 -0.04 0.07 -0.04 2.12 2.16 3dkrA1 VAL 18 HG13 0.25 -0.02 -0.27 -0.04 0.97 0.89 3dkrA1 VAL 18 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.60 3dkrA1 VAL 19 H 0.07 0.72 0.43 -0.55 8.24 8.91 3dkrA1 VAL 19 HA 0.04 0.24 1.01 -0.75 4.13 4.67 3dkrA1 VAL 19 HB 0.03 -0.03 0.21 -0.04 2.12 2.29 3dkrA1 VAL 19 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 3dkrA1 VAL 19 HG23 0.14 0.01 -0.14 -0.04 0.95 0.92 3dkrA1 LEU 20 H -0.11 0.66 0.36 -0.55 8.37 8.72 3dkrA1 LEU 20 HA 0.03 0.25 0.97 -0.75 4.35 4.84 3dkrA1 LEU 20 HB2 -0.12 0.00 0.09 -0.04 1.64 1.58 3dkrA1 LEU 20 HB3 0.02 -0.11 -0.08 -0.04 1.64 1.42 3dkrA1 LEU 20 HG 0.03 0.06 -0.34 -0.04 1.64 1.35 3dkrA1 LEU 20 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3dkrA1 LEU 20 HD23 0.23 0.03 -0.20 -0.04 0.89 0.90 3dkrA1 LEU 21 H -0.04 0.61 0.38 -0.55 8.37 8.77 3dkrA1 LEU 21 HA -0.27 0.17 0.81 -0.75 4.35 4.31 3dkrA1 LEU 21 HB2 0.08 -0.06 0.10 -0.04 1.64 1.72 3dkrA1 LEU 21 HB3 0.24 -0.06 0.05 -0.04 1.64 1.82 3dkrA1 LEU 21 HG 0.00 0.09 -0.24 -0.04 1.64 1.45 3dkrA1 LEU 21 HD13 0.24 0.01 -0.13 -0.04 0.93 1.01 3dkrA1 LEU 21 HD23 -0.11 0.04 -0.13 -0.04 0.89 0.64 3dkrA1 HIS 22 H -0.48 0.23 0.07 -0.55 8.41 7.69 3dkrA1 HIS 22 HA -0.05 0.08 0.17 -0.75 4.63 4.07 3dkrA1 HIS 22 HB2 -0.10 -0.18 0.12 -0.04 3.26 3.07 3dkrA1 HIS 22 HB3 -0.18 0.15 -0.12 -0.04 3.20 3.01 3dkrA1 HIS 22 HD2 -0.43 0.44 -0.02 -0.04 6.97 6.91 3dkrA1 HIS 22 HE1 -0.79 0.07 -0.20 -0.04 7.75 6.78 3dkrA1 ALA 23 H 0.17 0.13 0.14 -0.55 8.40 8.29 3dkrA1 ALA 23 HA 0.09 -0.09 0.66 -0.75 4.34 4.25 3dkrA1 ALA 23 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 3dkrA1 TYR 24 H 0.14 0.01 0.18 -0.55 8.29 8.07 3dkrA1 TYR 24 HA 0.00 0.14 0.55 -0.75 4.56 4.50 3dkrA1 TYR 24 HB2 -0.07 -0.02 0.13 -0.04 3.06 3.06 3dkrA1 TYR 24 HB3 -0.02 -0.03 0.13 -0.04 2.98 3.02 3dkrA1 TYR 24 HD2 -0.02 -0.02 -0.03 -0.04 7.15 7.04 3dkrA1 TYR 24 HE2 0.27 0.06 -0.09 -0.04 6.85 7.04 3dkrA1 THR 25 H 0.05 0.19 0.13 -0.55 8.28 8.11 3dkrA1 THR 25 HA -0.59 0.07 0.35 -0.75 4.39 3.46 3dkrA1 THR 25 HB -1.87 0.03 0.19 -0.04 4.32 2.63 3dkrA1 THR 25 HG23 -0.90 -0.03 -0.15 -0.04 1.22 0.10 3dkrA1 GLY 26 H 0.05 0.26 -0.80 -0.55 8.43 7.39 3dkrA1 GLY 26 HA2 -0.10 0.15 0.53 -0.51 4.01 4.08 3dkrA1 GLY 26 HA3 -0.05 -0.20 0.30 -0.51 4.01 3.56 3dkrA1 SER 27 H -0.35 0.19 0.26 -0.55 8.46 8.01 3dkrA1 SER 27 HA -1.14 0.16 0.50 -0.75 4.49 3.26 3dkrA1 SER 27 HB2 -0.17 0.16 0.12 -0.04 3.95 4.02 3dkrA1 SER 27 HB3 -0.12 0.18 -0.35 -0.04 3.93 3.60 3dkrA1 PRO 28 HA -0.08 0.07 0.50 -0.51 4.44 4.42 3dkrA1 PRO 28 HB2 0.12 0.07 -0.04 -0.04 2.28 2.39 3dkrA1 PRO 28 HB3 0.09 0.09 0.07 -0.04 2.02 2.23 3dkrA1 PRO 28 HG2 -0.03 0.13 -0.50 -0.04 2.03 1.59 3dkrA1 PRO 28 HG3 -0.12 0.25 -0.33 -0.04 2.03 1.79 3dkrA1 PRO 28 HD2 -0.13 0.15 0.02 -0.04 3.68 3.69 3dkrA1 PRO 28 HD3 -0.28 0.05 0.07 -0.04 3.65 3.45 3dkrA1 ASN 29 H -0.10 0.14 -0.38 -0.55 8.53 7.64 3dkrA1 ASN 29 HA -0.09 0.12 0.34 -0.75 4.76 4.38 3dkrA1 ASN 29 HB2 -0.10 -0.04 -0.01 -0.04 2.88 2.68 3dkrA1 ASN 29 HB3 -0.13 0.03 0.00 -0.04 2.79 2.65 3dkrA1 ASN 29 HD21 -0.09 0.12 -0.01 -0.04 7.03 7.01 3dkrA1 ASN 29 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 3dkrA1 ASP 30 H -0.13 0.40 -0.32 -0.55 8.40 7.80 3dkrA1 ASP 30 HA -0.16 0.03 0.34 -0.75 4.63 4.09 3dkrA1 ASP 30 HB2 -0.04 0.13 0.05 -0.04 2.71 2.81 3dkrA1 ASP 30 HB3 -0.04 -0.08 0.03 -0.04 2.70 2.57 3dkrA1 MET 31 H -0.04 0.61 -0.49 -0.55 8.47 8.00 3dkrA1 MET 31 HA -0.04 0.10 0.69 -0.75 4.52 4.52 3dkrA1 MET 31 HB2 -0.00 0.20 0.01 -0.04 2.15 2.32 3dkrA1 MET 31 HB3 0.01 -0.03 0.05 -0.04 2.03 2.01 3dkrA1 MET 31 HG2 -0.00 -0.14 -0.30 -0.04 2.63 2.15 3dkrA1 MET 31 HG3 -0.03 0.10 -0.26 -0.04 2.56 2.33 3dkrA1 MET 31 HE3 0.12 -0.05 -0.29 -0.04 2.10 1.84 3dkrA1 ASN 32 H -0.12 0.42 -0.16 -0.55 8.53 8.14 3dkrA1 ASN 32 HA 0.13 0.08 0.29 -0.75 4.76 4.51 3dkrA1 ASN 32 HB2 -0.27 0.01 0.13 -0.04 2.88 2.71 3dkrA1 ASN 32 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.73 3dkrA1 ASN 32 HD21 -0.14 -0.03 0.01 -0.04 7.03 6.83 3dkrA1 ASN 32 HD22 -0.14 0.02 0.03 -0.04 7.74 7.60 3dkrA1 PHE 33 H -0.28 0.18 -0.12 -0.55 8.34 7.56 3dkrA1 PHE 33 HA -0.05 0.09 0.34 -0.75 4.62 4.24 3dkrA1 PHE 33 HB2 -0.30 0.18 0.12 -0.04 3.15 3.11 3dkrA1 PHE 33 HB3 -0.26 -0.01 -0.02 -0.04 3.06 2.72 3dkrA1 PHE 33 HD2 -0.64 0.02 -0.02 -0.04 7.28 6.60 3dkrA1 PHE 33 HE2 -0.22 0.12 0.05 -0.04 7.38 7.29 3dkrA1 PHE 33 HZ -0.14 -0.01 0.02 -0.04 7.32 7.15 3dkrA1 MET 34 H 0.03 0.10 -0.25 -0.55 8.47 7.80 3dkrA1 MET 34 HA 0.01 0.05 0.35 -0.75 4.52 4.18 3dkrA1 MET 34 HB2 -0.12 -0.02 0.05 -0.04 2.15 2.01 3dkrA1 MET 34 HB3 -0.00 0.02 0.07 -0.04 2.03 2.07 3dkrA1 MET 34 HG2 -0.01 -0.04 -0.14 -0.04 2.63 2.40 3dkrA1 MET 34 HG3 -0.00 0.06 -0.35 -0.04 2.56 2.23 3dkrA1 MET 34 HE3 -0.61 -0.00 -0.19 -0.04 2.10 1.26 3dkrA1 ALA 35 H 0.12 0.69 -0.11 -0.55 8.40 8.56 3dkrA1 ALA 35 HA 0.15 0.02 0.29 -0.75 4.34 4.04 3dkrA1 ALA 35 HB3 0.23 0.01 -0.01 -0.04 1.41 1.61 3dkrA1 ARG 36 H 0.24 0.47 -0.28 -0.55 8.46 8.33 3dkrA1 ARG 36 HA 0.16 0.04 0.44 -0.75 4.34 4.23 3dkrA1 ARG 36 HB2 0.14 0.08 0.14 -0.04 1.90 2.22 3dkrA1 ARG 36 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 3dkrA1 ARG 36 HG2 0.25 0.06 0.04 -0.04 1.67 1.98 3dkrA1 ARG 36 HG3 0.10 -0.06 -0.02 -0.04 1.67 1.66 3dkrA1 ARG 36 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 3dkrA1 ARG 36 HD3 -0.09 -0.00 -0.06 -0.04 3.22 3.03 3dkrA1 ALA 37 H 0.11 0.58 -0.07 -0.55 8.40 8.47 3dkrA1 ALA 37 HA 0.06 0.00 0.45 -0.75 4.34 4.10 3dkrA1 ALA 37 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 3dkrA1 LEU 38 H 0.10 0.61 -0.21 -0.55 8.37 8.33 3dkrA1 LEU 38 HA 0.17 0.01 0.33 -0.75 4.35 4.11 3dkrA1 LEU 38 HB2 0.13 0.12 0.04 -0.04 1.64 1.89 3dkrA1 LEU 38 HB3 0.12 -0.01 -0.10 -0.04 1.64 1.61 3dkrA1 LEU 38 HG -0.02 0.13 -0.05 -0.04 1.64 1.66 3dkrA1 LEU 38 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.64 3dkrA1 LEU 38 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.44 3dkrA1 GLN 39 H 0.18 0.50 -0.17 -0.55 8.47 8.43 3dkrA1 GLN 39 HA 0.11 0.22 0.42 -0.75 4.36 4.36 3dkrA1 GLN 39 HB2 0.09 0.02 0.11 -0.04 2.15 2.33 3dkrA1 GLN 39 HB3 -0.04 0.07 0.17 -0.04 2.02 2.18 3dkrA1 GLN 39 HG2 -0.09 -0.02 -0.15 -0.04 2.40 2.10 3dkrA1 GLN 39 HG3 -0.08 0.07 0.04 -0.04 2.39 2.38 3dkrA1 GLN 39 HE21 -0.54 -0.05 0.00 -0.04 6.97 6.34 3dkrA1 GLN 39 HE22 -0.26 0.04 0.02 -0.04 7.69 7.45 3dkrA1 ARG 40 H 0.04 0.54 -0.18 -0.55 8.46 8.31 3dkrA1 ARG 40 HA -0.01 0.01 0.40 -0.75 4.34 3.98 3dkrA1 ARG 40 HB2 0.02 0.10 0.10 -0.04 1.90 2.07 3dkrA1 ARG 40 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.76 3dkrA1 ARG 40 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 3dkrA1 ARG 40 HG3 0.01 0.26 0.04 -0.04 1.67 1.94 3dkrA1 ARG 40 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3dkrA1 ARG 40 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3dkrA1 SER 41 H 0.08 0.35 -0.46 -0.55 8.46 7.88 3dkrA1 SER 41 HA -0.02 0.11 0.78 -0.75 4.49 4.61 3dkrA1 SER 41 HB2 0.21 0.06 0.09 -0.04 3.95 4.27 3dkrA1 SER 41 HB3 0.05 -0.05 0.14 -0.04 3.93 4.03 3dkrA1 GLY 42 H -0.02 0.48 -0.36 -0.55 8.43 7.99 3dkrA1 GLY 42 HA2 -0.05 0.06 0.28 -0.51 4.01 3.78 3dkrA1 GLY 42 HA3 -0.15 0.00 0.36 -0.51 4.01 3.71 3dkrA1 TYR 43 H 0.09 0.48 -0.08 -0.55 8.29 8.23 3dkrA1 TYR 43 HA -0.03 0.09 0.80 -0.75 4.56 4.67 3dkrA1 TYR 43 HB2 0.01 -0.08 -0.15 -0.04 3.06 2.81 3dkrA1 TYR 43 HB3 -0.02 0.09 -0.11 -0.04 2.98 2.90 3dkrA1 TYR 43 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.05 3dkrA1 TYR 43 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.65 3dkrA1 GLY 44 H -0.09 0.52 0.37 -0.55 8.43 8.68 3dkrA1 GLY 44 HA2 0.12 0.22 0.38 -0.51 4.01 4.22 3dkrA1 GLY 44 HA3 -0.19 -0.07 0.31 -0.51 4.01 3.55 3dkrA1 VAL 45 H 0.15 0.59 0.33 -0.55 8.24 8.77 3dkrA1 VAL 45 HA 0.05 0.25 1.03 -0.75 4.13 4.71 3dkrA1 VAL 45 HB -0.02 -0.11 0.00 -0.04 2.12 1.96 3dkrA1 VAL 45 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.74 3dkrA1 VAL 45 HG23 0.21 0.08 -0.34 -0.04 0.95 0.86 3dkrA1 TYR 46 H 0.04 0.66 0.40 -0.55 8.29 8.84 3dkrA1 TYR 46 HA -0.22 0.20 0.96 -0.75 4.56 4.75 3dkrA1 TYR 46 HB2 0.08 0.04 -0.08 -0.04 3.06 3.05 3dkrA1 TYR 46 HB3 -0.00 -0.01 0.12 -0.04 2.98 3.04 3dkrA1 TYR 46 HD2 -0.06 0.09 -0.02 -0.04 7.15 7.12 3dkrA1 TYR 46 HE2 -0.16 -0.03 -0.10 -0.04 6.85 6.52 3dkrA1 VAL 47 H -0.60 0.66 0.24 -0.55 8.24 7.99 3dkrA1 VAL 47 HA -0.48 0.31 1.05 -0.75 4.13 4.26 3dkrA1 VAL 47 HB -1.30 -0.06 0.25 -0.04 2.12 0.97 3dkrA1 VAL 47 HG13 -0.26 0.03 0.04 -0.04 0.97 0.74 3dkrA1 VAL 47 HG23 -0.68 0.00 -0.18 -0.04 0.95 0.06 3dkrA1 PRO 48 HA -0.45 0.09 0.63 -0.51 4.44 4.20 3dkrA1 PRO 48 HB2 -0.37 0.03 -0.12 -0.04 2.28 1.77 3dkrA1 PRO 48 HB3 -0.49 0.08 0.04 -0.04 2.02 1.61 3dkrA1 PRO 48 HG2 -0.57 -0.09 -0.06 -0.04 2.03 1.26 3dkrA1 PRO 48 HG3 -0.38 0.08 -0.04 -0.04 2.03 1.65 3dkrA1 PRO 48 HD2 -0.47 0.34 0.28 -0.04 3.68 3.78 3dkrA1 PRO 48 HD3 -0.87 0.16 -0.12 -0.04 3.65 2.77 3dkrA1 LEU 49 H -0.16 0.22 0.14 -0.55 8.37 8.02 3dkrA1 LEU 49 HA -0.02 0.04 0.76 -0.75 4.35 4.37 3dkrA1 LEU 49 HB2 -0.03 0.03 -0.12 -0.04 1.64 1.48 3dkrA1 LEU 49 HB3 -0.01 0.00 0.09 -0.04 1.64 1.68 3dkrA1 LEU 49 HG 0.12 0.07 -0.44 -0.04 1.64 1.35 3dkrA1 LEU 49 HD13 0.05 -0.05 -0.21 -0.04 0.93 0.69 3dkrA1 LEU 49 HD23 0.06 0.07 -0.07 -0.04 0.89 0.91 3dkrA1 PHE 50 H 0.27 0.06 0.01 -0.55 8.34 8.12 3dkrA1 PHE 50 HA -0.03 0.09 0.47 -0.75 4.62 4.40 3dkrA1 PHE 50 HB2 -0.79 -0.04 -0.01 -0.04 3.15 2.27 3dkrA1 PHE 50 HB3 -0.93 0.07 -0.06 -0.04 3.06 2.10 3dkrA1 PHE 50 HD2 -0.76 0.01 -0.13 -0.04 7.28 6.36 3dkrA1 PHE 50 HE2 -0.30 0.09 -0.12 -0.04 7.38 7.00 3dkrA1 PHE 50 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 3dkrA1 SER 51 H 0.55 0.07 0.12 -0.55 8.46 8.65 3dkrA1 SER 51 HA 0.27 0.08 0.35 -0.75 4.49 4.43 3dkrA1 SER 51 HB2 0.37 -0.17 0.16 -0.04 3.95 4.26 3dkrA1 SER 51 HB3 0.23 0.33 0.04 -0.04 3.93 4.49 3dkrA1 GLY 52 H 0.22 0.18 0.07 -0.55 8.43 8.35 3dkrA1 GLY 52 HA2 0.14 -0.01 0.13 -0.51 4.01 3.75 3dkrA1 GLY 52 HA3 0.26 0.14 0.20 -0.51 4.01 4.10 3dkrA1 HIS 53 H 0.42 0.46 -0.59 -0.55 8.41 8.16 3dkrA1 HIS 53 HA 0.07 0.05 0.69 -0.75 4.63 4.69 3dkrA1 HIS 53 HB2 0.17 0.14 -0.01 -0.04 3.26 3.52 3dkrA1 HIS 53 HB3 0.02 0.14 0.08 -0.04 3.20 3.39 3dkrA1 HIS 53 HD2 -0.08 0.14 -0.12 -0.04 6.97 6.87 3dkrA1 HIS 53 HE1 -0.62 0.01 -0.08 -0.04 7.75 7.03 3dkrA1 GLY 54 H 0.14 0.17 0.12 -0.55 8.43 8.32 3dkrA1 GLY 54 HA2 0.18 0.00 0.32 -0.51 4.01 4.01 3dkrA1 GLY 54 HA3 0.12 0.11 0.36 -0.51 4.01 4.09 3dkrA1 THR 55 H 0.09 0.05 -0.31 -0.55 8.28 7.56 3dkrA1 THR 55 HA 0.21 0.33 0.96 -0.75 4.39 5.13 3dkrA1 THR 55 HB 0.02 -0.05 0.09 -0.04 4.32 4.35 3dkrA1 THR 55 HG23 0.08 0.06 -0.29 -0.04 1.22 1.02 3dkrA1 VAL 56 H -0.14 0.19 0.08 -0.55 8.24 7.82 3dkrA1 VAL 56 HA -1.00 0.14 0.35 -0.75 4.13 2.86 3dkrA1 VAL 56 HB -0.25 0.06 0.06 -0.04 2.12 1.95 3dkrA1 VAL 56 HG13 -0.09 -0.01 -0.07 -0.04 0.97 0.75 3dkrA1 VAL 56 HG23 -0.28 0.02 0.06 -0.04 0.95 0.71 3dkrA1 GLU 57 H -0.13 0.05 -0.46 -0.55 8.60 7.51 3dkrA1 GLU 57 HA -0.10 0.27 0.74 -0.75 4.29 4.44 3dkrA1 GLU 57 HB2 -0.06 0.10 -0.05 -0.04 2.09 2.04 3dkrA1 GLU 57 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 3dkrA1 GLU 57 HG2 -0.02 0.10 -0.03 -0.04 2.34 2.34 3dkrA1 GLU 57 HG3 -0.02 -0.30 -0.10 -0.04 2.34 1.88 3dkrA1 PRO 58 HA 0.03 0.11 0.39 -0.51 4.44 4.45 3dkrA1 PRO 58 HB2 0.07 -0.03 0.03 -0.04 2.28 2.31 3dkrA1 PRO 58 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3dkrA1 PRO 58 HG2 -0.13 0.05 0.15 -0.04 2.03 2.06 3dkrA1 PRO 58 HG3 -0.27 0.10 0.05 -0.04 2.03 1.88 3dkrA1 PRO 58 HD2 -0.07 0.06 0.22 -0.04 3.68 3.85 3dkrA1 PRO 58 HD3 -0.17 0.51 0.15 -0.04 3.65 4.10 3dkrA1 LEU 59 H 0.02 0.16 -0.30 -0.55 8.37 7.71 3dkrA1 LEU 59 HA 0.06 0.04 0.45 -0.75 4.35 4.15 3dkrA1 LEU 59 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.62 3dkrA1 LEU 59 HB3 -0.07 0.05 -0.01 -0.04 1.64 1.57 3dkrA1 LEU 59 HG 0.06 -0.05 -0.00 -0.04 1.64 1.61 3dkrA1 LEU 59 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 3dkrA1 LEU 59 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 3dkrA1 ASP 60 H -0.00 0.55 -0.27 -0.55 8.40 8.13 3dkrA1 ASP 60 HA -0.01 0.01 0.41 -0.75 4.63 4.29 3dkrA1 ASP 60 HB2 0.01 0.23 0.12 -0.04 2.71 3.03 3dkrA1 ASP 60 HB3 0.04 -0.06 0.04 -0.04 2.70 2.69 3dkrA1 ILE 61 H 0.03 0.35 -0.25 -0.55 8.25 7.82 3dkrA1 ILE 61 HA 0.08 0.04 0.32 -0.75 4.18 3.86 3dkrA1 ILE 61 HB 0.15 0.11 0.13 -0.04 1.89 2.24 3dkrA1 ILE 61 HG12 -0.85 -0.08 -0.12 -0.04 1.49 0.40 3dkrA1 ILE 61 HG13 -0.15 0.17 0.07 -0.04 1.21 1.26 3dkrA1 ILE 61 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.74 3dkrA1 ILE 61 HD13 -0.37 -0.03 0.09 -0.04 0.88 0.53 3dkrA1 LEU 62 H 0.05 0.22 -0.26 -0.55 8.37 7.83 3dkrA1 LEU 62 HA 0.08 0.06 0.40 -0.75 4.35 4.14 3dkrA1 LEU 62 HB2 -0.21 0.11 0.10 -0.04 1.64 1.60 3dkrA1 LEU 62 HB3 -0.16 -0.01 -0.00 -0.04 1.64 1.42 3dkrA1 LEU 62 HG 0.12 -0.01 0.00 -0.04 1.64 1.70 3dkrA1 LEU 62 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.76 3dkrA1 LEU 62 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.59 3dkrA1 THR 63 H -0.11 0.28 -0.07 -0.55 8.28 7.84 3dkrA1 THR 63 HA -0.19 0.23 0.95 -0.75 4.39 4.62 3dkrA1 THR 63 HB -0.13 -0.01 0.06 -0.04 4.32 4.20 3dkrA1 THR 63 HG23 -0.65 0.01 -0.08 -0.04 1.22 0.47 3dkrA1 LYS 64 H 0.01 0.48 0.03 -0.55 8.42 8.39 3dkrA1 LYS 64 HA -0.00 0.20 0.90 -0.75 4.32 4.66 3dkrA1 LYS 64 HB2 0.07 0.08 0.10 -0.04 1.87 2.08 3dkrA1 LYS 64 HB3 0.05 -0.06 0.13 -0.04 1.79 1.87 3dkrA1 LYS 64 HG2 0.01 0.09 -0.13 -0.04 1.46 1.38 3dkrA1 LYS 64 HG3 -0.00 -0.09 -0.13 -0.04 1.46 1.19 3dkrA1 LYS 64 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3dkrA1 LYS 64 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 3dkrA1 LYS 64 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 3dkrA1 LYS 64 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3dkrA1 GLY 65 H 0.07 0.27 -0.10 -0.55 8.43 8.12 3dkrA1 GLY 65 HA2 -0.07 0.05 0.74 -0.51 4.01 4.22 3dkrA1 GLY 65 HA3 0.45 0.17 0.23 -0.51 4.01 4.35 3dkrA1 ASN 66 H -1.31 0.19 0.20 -0.55 8.53 7.06 3dkrA1 ASN 66 HA -1.02 0.18 0.30 -0.75 4.76 3.46 3dkrA1 ASN 66 HB2 -0.33 0.03 0.18 -0.04 2.88 2.71 3dkrA1 ASN 66 HB3 -0.31 0.29 0.00 -0.04 2.79 2.73 3dkrA1 ASN 66 HD21 -0.15 0.02 -0.09 -0.04 7.03 6.77 3dkrA1 ASN 66 HD22 -0.17 0.17 -0.20 -0.04 7.74 7.51 3dkrA1 PRO 67 HA -0.06 0.04 0.37 -0.51 4.44 4.28 3dkrA1 PRO 67 HB2 -0.18 0.09 0.01 -0.04 2.28 2.16 3dkrA1 PRO 67 HB3 -0.37 0.06 0.07 -0.04 2.02 1.74 3dkrA1 PRO 67 HG2 -0.05 0.14 -0.32 -0.04 2.03 1.77 3dkrA1 PRO 67 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 3dkrA1 PRO 67 HD2 -0.23 0.15 0.17 -0.04 3.68 3.72 3dkrA1 PRO 67 HD3 -0.39 0.18 0.17 -0.04 3.65 3.57 3dkrA1 ASP 68 H -0.22 0.15 -0.22 -0.55 8.40 7.56 3dkrA1 ASP 68 HA 0.13 0.14 0.50 -0.75 4.63 4.65 3dkrA1 ASP 68 HB2 -0.06 -0.02 0.05 -0.04 2.71 2.64 3dkrA1 ASP 68 HB3 0.06 0.08 0.01 -0.04 2.70 2.80 3dkrA1 ILE 69 H -0.32 0.10 -0.15 -0.55 8.25 7.32 3dkrA1 ILE 69 HA -0.09 0.11 0.44 -0.75 4.18 3.88 3dkrA1 ILE 69 HB -0.49 -0.08 0.19 -0.04 1.89 1.47 3dkrA1 ILE 69 HG12 -0.09 0.06 0.02 -0.04 1.49 1.44 3dkrA1 ILE 69 HG13 -0.17 -0.09 0.01 -0.04 1.21 0.91 3dkrA1 ILE 69 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 3dkrA1 ILE 69 HD13 -0.13 0.02 -0.08 -0.04 0.88 0.65 3dkrA1 TRP 70 H -0.50 0.51 -0.10 -0.55 7.97 7.34 3dkrA1 TRP 70 HA -0.24 -0.00 0.34 -0.75 4.62 3.97 3dkrA1 TRP 70 HB2 -0.68 0.07 0.02 -0.04 3.23 2.61 3dkrA1 TRP 70 HB3 -1.39 -0.04 -0.03 -0.04 3.23 1.73 3dkrA1 TRP 70 HD1 -0.02 -0.12 -0.01 -0.04 7.22 7.03 3dkrA1 TRP 70 HE1 0.17 0.51 0.04 -0.04 10.20 10.88 3dkrA1 TRP 70 HE3 -0.03 0.01 -0.17 -0.04 7.59 7.36 3dkrA1 TRP 70 HZ2 0.24 0.22 -0.08 -0.04 7.44 7.78 3dkrA1 TRP 70 HZ3 -0.08 -0.01 -0.12 -0.04 7.13 6.88 3dkrA1 TRP 70 HH2 0.30 0.04 -0.15 -0.04 7.19 7.34 3dkrA1 TRP 71 H -0.24 0.54 -0.25 -0.55 7.97 7.47 3dkrA1 TRP 71 HA -0.65 0.00 0.55 -0.75 4.62 3.76 3dkrA1 TRP 71 HB2 -0.18 -0.00 0.10 -0.04 3.23 3.10 3dkrA1 TRP 71 HB3 -0.09 0.11 0.20 -0.04 3.23 3.41 3dkrA1 TRP 71 HD1 0.18 -0.01 -0.04 -0.04 7.22 7.31 3dkrA1 TRP 71 HE1 0.10 0.05 -0.07 -0.04 10.20 10.23 3dkrA1 TRP 71 HE3 0.15 -0.09 0.06 -0.04 7.59 7.67 3dkrA1 TRP 71 HZ2 0.08 0.10 -0.13 -0.04 7.44 7.44 3dkrA1 TRP 71 HZ3 0.18 0.15 -0.05 -0.04 7.13 7.38 3dkrA1 TRP 71 HH2 0.10 0.12 -0.38 -0.04 7.19 6.98 3dkrA1 ALA 72 H -0.08 0.56 -0.06 -0.55 8.40 8.28 3dkrA1 ALA 72 HA -0.41 0.04 0.45 -0.75 4.34 3.66 3dkrA1 ALA 72 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 3dkrA1 GLU 73 H -0.05 0.49 -0.23 -0.55 8.60 8.26 3dkrA1 GLU 73 HA -0.02 0.06 0.43 -0.75 4.29 3.99 3dkrA1 GLU 73 HB2 0.23 0.02 0.13 -0.04 2.09 2.43 3dkrA1 GLU 73 HB3 0.09 -0.02 -0.03 -0.04 1.99 1.99 3dkrA1 GLU 73 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 3dkrA1 GLU 73 HG3 0.06 0.14 0.05 -0.04 2.34 2.55 3dkrA1 SER 74 H -0.06 0.54 -0.16 -0.55 8.46 8.24 3dkrA1 SER 74 HA 0.03 0.01 0.39 -0.75 4.49 4.17 3dkrA1 SER 74 HB2 0.09 0.12 0.14 -0.04 3.95 4.25 3dkrA1 SER 74 HB3 0.23 -0.01 -0.06 -0.04 3.93 4.05 3dkrA1 SER 75 H -0.46 0.62 -0.13 -0.55 8.46 7.95 3dkrA1 SER 75 HA -0.30 0.00 0.41 -0.75 4.49 3.85 3dkrA1 SER 75 HB2 -0.53 0.00 0.12 -0.04 3.95 3.51 3dkrA1 SER 75 HB3 -0.43 0.00 -0.01 -0.04 3.93 3.45 3dkrA1 ALA 76 H -0.16 0.60 -0.17 -0.55 8.40 8.13 3dkrA1 ALA 76 HA -0.05 0.05 0.50 -0.75 4.34 4.09 3dkrA1 ALA 76 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3dkrA1 ALA 77 H -0.00 0.41 -0.31 -0.55 8.40 7.95 3dkrA1 ALA 77 HA 0.32 0.02 0.39 -0.75 4.34 4.31 3dkrA1 ALA 77 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 3dkrA1 VAL 78 H 0.02 0.49 -0.13 -0.55 8.24 8.07 3dkrA1 VAL 78 HA 0.08 0.01 0.44 -0.75 4.13 3.90 3dkrA1 VAL 78 HB -0.01 0.07 0.15 -0.04 2.12 2.29 3dkrA1 VAL 78 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3dkrA1 VAL 78 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3dkrA1 ALA 79 H 0.00 0.51 -0.17 -0.55 8.40 8.21 3dkrA1 ALA 79 HA 0.00 0.06 0.29 -0.75 4.34 3.94 3dkrA1 ALA 79 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3dkrA1 HIS 80 H 0.12 0.51 -0.27 -0.55 8.41 8.23 3dkrA1 HIS 80 HA -0.07 -0.01 0.37 -0.75 4.63 4.17 3dkrA1 HIS 80 HB2 -0.08 0.01 0.10 -0.04 3.26 3.25 3dkrA1 HIS 80 HB3 -0.09 0.20 0.13 -0.04 3.20 3.40 3dkrA1 HIS 80 HD2 -0.69 -0.00 -0.16 -0.04 6.97 6.07 3dkrA1 HIS 80 HE1 -0.16 -0.02 -0.05 -0.04 7.75 7.47 3dkrA1 MET 81 H 0.09 0.39 -0.39 -0.55 8.47 8.01 3dkrA1 MET 81 HA 0.01 0.04 0.43 -0.75 4.52 4.25 3dkrA1 MET 81 HB2 0.13 0.13 0.08 -0.04 2.15 2.44 3dkrA1 MET 81 HB3 0.21 -0.07 -0.09 -0.04 2.03 2.04 3dkrA1 MET 81 HG2 0.25 0.13 -0.05 -0.04 2.63 2.91 3dkrA1 MET 81 HG3 0.22 -0.06 -0.18 -0.04 2.56 2.50 3dkrA1 MET 81 HE3 0.13 -0.02 -0.28 -0.04 2.10 1.89 3dkrA1 THR 82 H 0.03 0.64 0.05 -0.55 8.28 8.46 3dkrA1 THR 82 HA 0.05 0.12 0.45 -0.75 4.39 4.25 3dkrA1 THR 82 HB 0.00 0.01 0.07 -0.04 4.32 4.37 3dkrA1 THR 82 HG23 0.02 0.05 -0.05 -0.04 1.22 1.19 3dkrA1 ALA 83 H -0.06 0.33 -0.53 -0.55 8.40 7.60 3dkrA1 ALA 83 HA -0.06 0.06 0.63 -0.75 4.34 4.22 3dkrA1 ALA 83 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 3dkrA1 LYS 84 H -0.14 0.32 -0.37 -0.55 8.42 7.67 3dkrA1 LYS 84 HA -0.25 0.10 0.55 -0.75 4.32 3.97 3dkrA1 LYS 84 HB2 -0.57 0.07 0.09 -0.04 1.87 1.41 3dkrA1 LYS 84 HB3 -0.78 -0.08 -0.06 -0.04 1.79 0.82 3dkrA1 LYS 84 HG2 -0.31 -0.06 -0.07 -0.04 1.46 0.99 3dkrA1 LYS 84 HG3 -0.34 0.10 -0.04 -0.04 1.46 1.14 3dkrA1 LYS 84 HD2 -0.56 -0.05 -0.04 -0.04 1.69 1.00 3dkrA1 LYS 84 HD3 -0.36 -0.00 -0.04 -0.04 1.68 1.23 3dkrA1 LYS 84 HE2 -0.28 -0.03 -0.07 -0.04 2.99 2.57 3dkrA1 LYS 84 HE3 -0.27 0.00 -0.04 -0.04 2.99 2.64 3dkrA1 TYR 85 H -0.02 0.41 0.11 -0.55 8.29 8.23 3dkrA1 TYR 85 HA 0.01 0.18 0.68 -0.75 4.56 4.68 3dkrA1 TYR 85 HB2 0.04 0.04 -0.04 -0.04 3.06 3.05 3dkrA1 TYR 85 HB3 0.07 0.07 -0.07 -0.04 2.98 3.00 3dkrA1 TYR 85 HD2 0.03 0.14 -0.27 -0.04 7.15 7.00 3dkrA1 TYR 85 HE2 0.02 -0.04 -0.31 -0.04 6.85 6.48 3dkrA1 ALA 86 H 0.16 0.21 0.31 -0.55 8.40 8.54 3dkrA1 ALA 86 HA 0.05 0.05 0.47 -0.75 4.34 4.14 3dkrA1 ALA 86 HB3 0.07 -0.01 0.17 -0.04 1.41 1.59 3dkrA1 LYS 87 H 0.16 0.40 0.14 -0.55 8.42 8.56 3dkrA1 LYS 87 HA 0.01 0.20 0.86 -0.75 4.32 4.63 3dkrA1 LYS 87 HB2 0.18 -0.09 0.04 -0.04 1.87 1.96 3dkrA1 LYS 87 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3dkrA1 LYS 87 HG2 0.02 0.14 -0.04 -0.04 1.46 1.54 3dkrA1 LYS 87 HG3 0.08 -0.08 -0.28 -0.04 1.46 1.13 3dkrA1 LYS 87 HD2 0.15 -0.06 -0.08 -0.04 1.69 1.66 3dkrA1 LYS 87 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 3dkrA1 LYS 87 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3dkrA1 LYS 87 HE3 0.06 -0.08 -0.05 -0.04 2.99 2.88 3dkrA1 VAL 88 H -0.11 0.23 0.27 -0.55 8.24 8.08 3dkrA1 VAL 88 HA 0.11 0.37 1.04 -0.75 4.13 4.90 3dkrA1 VAL 88 HB -0.00 0.09 0.09 -0.04 2.12 2.26 3dkrA1 VAL 88 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 3dkrA1 VAL 88 HG23 0.13 -0.02 -0.42 -0.04 0.95 0.60 3dkrA1 PHE 89 H 0.26 0.54 0.43 -0.55 8.34 9.02 3dkrA1 PHE 89 HA -0.12 0.40 1.00 -0.75 4.62 5.15 3dkrA1 PHE 89 HB2 0.02 -0.05 0.05 -0.04 3.15 3.13 3dkrA1 PHE 89 HB3 -0.33 -0.04 -0.07 -0.04 3.06 2.58 3dkrA1 PHE 89 HD2 0.11 0.01 -0.23 -0.04 7.28 7.13 3dkrA1 PHE 89 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.19 3dkrA1 PHE 89 HZ -0.01 0.12 -0.03 -0.04 7.32 7.36 3dkrA1 VAL 90 H -0.33 0.46 0.42 -0.55 8.24 8.24 3dkrA1 VAL 90 HA -0.09 0.22 1.07 -0.75 4.13 4.57 3dkrA1 VAL 90 HB -0.07 0.03 0.15 -0.04 2.12 2.18 3dkrA1 VAL 90 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 3dkrA1 VAL 90 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 3dkrA1 PHE 91 H -0.01 0.73 0.40 -0.55 8.34 8.91 3dkrA1 PHE 91 HA -0.21 0.39 1.03 -0.75 4.62 5.08 3dkrA1 PHE 91 HB2 -0.36 -0.05 -0.09 -0.04 3.15 2.61 3dkrA1 PHE 91 HB3 -1.19 -0.06 -0.11 -0.04 3.06 1.65 3dkrA1 PHE 91 HD2 -0.10 0.00 -0.28 -0.04 7.28 6.86 3dkrA1 PHE 91 HE2 -0.13 0.05 -0.25 -0.04 7.38 7.01 3dkrA1 PHE 91 HZ 0.18 0.08 -0.20 -0.04 7.32 7.34 3dkrA1 GLY 92 H -0.29 0.44 0.37 -0.55 8.43 8.40 3dkrA1 GLY 92 HA2 -0.11 0.12 0.67 -0.51 4.01 4.18 3dkrA1 GLY 92 HA3 -0.04 -0.04 0.04 -0.51 4.01 3.46 3dkrA1 LEU 93 H 0.01 0.44 0.13 -0.55 8.37 8.41 3dkrA1 LEU 93 HA 0.04 0.11 0.53 -0.75 4.35 4.28 3dkrA1 LEU 93 HB2 0.06 -0.00 -0.06 -0.04 1.64 1.59 3dkrA1 LEU 93 HB3 0.06 -0.18 0.16 -0.04 1.64 1.63 3dkrA1 LEU 93 HG 0.14 0.08 -0.12 -0.04 1.64 1.70 3dkrA1 LEU 93 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3dkrA1 LEU 93 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 3dkrA1 SER 94 H 0.13 0.07 0.06 -0.55 8.46 8.17 3dkrA1 SER 94 HA 0.04 0.37 0.15 -0.75 4.49 4.30 3dkrA1 SER 94 HB2 0.10 -0.20 0.11 -0.04 3.95 3.92 3dkrA1 SER 94 HB3 0.03 0.06 -0.06 -0.04 3.93 3.91 3dkrA1 LEU 95 H 0.01 -0.07 -0.01 -0.55 8.37 7.75 3dkrA1 LEU 95 HA -0.22 0.14 0.43 -0.75 4.35 3.95 3dkrA1 LEU 95 HB2 -0.09 -0.06 0.11 -0.04 1.64 1.56 3dkrA1 LEU 95 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.61 3dkrA1 LEU 95 HG -0.23 0.08 -0.34 -0.04 1.64 1.10 3dkrA1 LEU 95 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 3dkrA1 LEU 95 HD23 -0.64 0.01 -0.19 -0.04 0.89 0.03 3dkrA1 GLY 96 H 0.03 0.20 -0.14 -0.55 8.43 7.98 3dkrA1 GLY 96 HA2 0.37 0.04 0.24 -0.51 4.01 4.15 3dkrA1 GLY 96 HA3 0.13 0.16 0.09 -0.51 4.01 3.88 3dkrA1 GLY 97 H -0.04 0.38 -0.78 -0.55 8.43 7.45 3dkrA1 GLY 97 HA2 -0.03 0.02 0.36 -0.51 4.01 3.86 3dkrA1 GLY 97 HA3 -0.04 0.23 0.19 -0.51 4.01 3.87 3dkrA1 ILE 98 H -0.21 0.39 -0.22 -0.55 8.25 7.66 3dkrA1 ILE 98 HA -0.12 0.08 0.50 -0.75 4.18 3.88 3dkrA1 ILE 98 HB -0.77 0.11 0.17 -0.04 1.89 1.35 3dkrA1 ILE 98 HG12 -0.12 0.02 0.09 -0.04 1.49 1.44 3dkrA1 ILE 98 HG13 -0.17 0.16 0.18 -0.04 1.21 1.34 3dkrA1 ILE 98 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.65 3dkrA1 ILE 98 HD13 -0.21 -0.08 0.09 -0.04 0.88 0.64 3dkrA1 PHE 99 H -0.34 0.26 -0.24 -0.55 8.34 7.47 3dkrA1 PHE 99 HA 0.14 0.06 0.38 -0.75 4.62 4.44 3dkrA1 PHE 99 HB2 0.22 0.10 0.05 -0.04 3.15 3.48 3dkrA1 PHE 99 HB3 0.52 -0.01 0.01 -0.04 3.06 3.54 3dkrA1 PHE 99 HD2 0.07 0.00 -0.11 -0.04 7.28 7.20 3dkrA1 PHE 99 HE2 -0.89 -0.03 -0.12 -0.04 7.38 6.30 3dkrA1 PHE 99 HZ -0.08 -0.10 -0.03 -0.04 7.32 7.07 3dkrA1 ALA 100 H 0.14 0.44 -0.12 -0.55 8.40 8.32 3dkrA1 ALA 100 HA 0.14 0.03 0.37 -0.75 4.34 4.13 3dkrA1 ALA 100 HB3 0.01 0.03 -0.03 -0.04 1.41 1.37 3dkrA1 MET 101 H 0.04 0.50 -0.29 -0.55 8.47 8.17 3dkrA1 MET 101 HA 0.04 0.06 0.40 -0.75 4.52 4.26 3dkrA1 MET 101 HB2 -0.01 0.07 0.12 -0.04 2.15 2.28 3dkrA1 MET 101 HB3 0.00 0.02 -0.02 -0.04 2.03 1.99 3dkrA1 MET 101 HG2 0.01 0.19 0.04 -0.04 2.63 2.82 3dkrA1 MET 101 HG3 0.01 -0.05 -0.03 -0.04 2.56 2.45 3dkrA1 MET 101 HE3 0.04 0.02 -0.02 -0.04 2.10 2.09 3dkrA1 LYS 102 H 0.02 0.42 -0.15 -0.55 8.42 8.15 3dkrA1 LYS 102 HA -0.10 0.08 0.39 -0.75 4.32 3.94 3dkrA1 LYS 102 HB2 -0.28 0.03 0.09 -0.04 1.87 1.67 3dkrA1 LYS 102 HB3 -0.64 -0.00 0.05 -0.04 1.79 1.15 3dkrA1 LYS 102 HG2 -0.60 0.01 -0.07 -0.04 1.46 0.76 3dkrA1 LYS 102 HG3 -0.40 0.03 0.01 -0.04 1.46 1.06 3dkrA1 LYS 102 HD2 -0.83 -0.03 -0.04 -0.04 1.69 0.75 3dkrA1 LYS 102 HD3 -2.56 -0.05 -0.06 -0.04 1.68 -1.03 3dkrA1 LYS 102 HE2 -0.87 -0.06 -0.05 -0.04 2.99 1.96 3dkrA1 LYS 102 HE3 -0.46 0.04 -0.06 -0.04 2.99 2.47 3dkrA1 ALA 103 H 0.30 0.54 -0.30 -0.55 8.40 8.40 3dkrA1 ALA 103 HA 0.46 -0.04 0.47 -0.75 4.34 4.47 3dkrA1 ALA 103 HB3 0.24 0.03 0.05 -0.04 1.41 1.70 3dkrA1 LEU 104 H 0.10 0.46 -0.12 -0.55 8.37 8.26 3dkrA1 LEU 104 HA 0.05 0.05 0.35 -0.75 4.35 4.05 3dkrA1 LEU 104 HB2 0.05 0.08 0.11 -0.04 1.64 1.83 3dkrA1 LEU 104 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.58 3dkrA1 LEU 104 HG 0.03 0.15 0.02 -0.04 1.64 1.80 3dkrA1 LEU 104 HD13 0.05 -0.05 -0.17 -0.04 0.93 0.73 3dkrA1 LEU 104 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.62 3dkrA1 GLU 105 H 0.06 0.38 -0.32 -0.55 8.60 8.16 3dkrA1 GLU 105 HA 0.03 0.05 0.26 -0.75 4.29 3.87 3dkrA1 GLU 105 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 3dkrA1 GLU 105 HB3 -0.00 -0.06 -0.05 -0.04 1.99 1.84 3dkrA1 GLU 105 HG2 -0.00 0.04 -0.07 -0.04 2.34 2.27 3dkrA1 GLU 105 HG3 0.01 0.12 -0.02 -0.04 2.34 2.40 3dkrA1 THR 106 H 0.13 0.27 -0.18 -0.55 8.28 7.95 3dkrA1 THR 106 HA 0.08 0.22 1.01 -0.75 4.39 4.95 3dkrA1 THR 106 HB 0.16 -0.10 0.05 -0.04 4.32 4.39 3dkrA1 THR 106 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.03 3dkrA1 LEU 107 H 0.14 0.60 0.18 -0.55 8.37 8.75 3dkrA1 LEU 107 HA 0.08 0.13 0.90 -0.75 4.35 4.70 3dkrA1 LEU 107 HB2 0.11 0.07 0.11 -0.04 1.64 1.90 3dkrA1 LEU 107 HB3 0.05 0.05 0.04 -0.04 1.64 1.73 3dkrA1 LEU 107 HG 0.34 -0.02 -0.07 -0.04 1.64 1.85 3dkrA1 LEU 107 HD13 -0.08 -0.04 -0.00 -0.04 0.93 0.76 3dkrA1 LEU 107 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 3dkrA1 PRO 108 HA 0.02 0.15 0.58 -0.51 4.44 4.67 3dkrA1 PRO 108 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 3dkrA1 PRO 108 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 3dkrA1 PRO 108 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 3dkrA1 PRO 108 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3dkrA1 PRO 108 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 3dkrA1 PRO 108 HD3 0.03 0.17 0.23 -0.04 3.65 4.04 3dkrA1 GLY 109 H 0.00 0.15 0.16 -0.55 8.43 8.20 3dkrA1 GLY 109 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 3dkrA1 GLY 109 HA3 -0.00 0.09 0.24 -0.51 4.01 3.82 3dkrA1 ILE 110 H -0.02 0.15 -0.23 -0.55 8.25 7.60 3dkrA1 ILE 110 HA -0.08 0.15 0.90 -0.75 4.18 4.39 3dkrA1 ILE 110 HB -0.02 0.06 -0.02 -0.04 1.89 1.87 3dkrA1 ILE 110 HG12 -0.01 -0.05 -0.19 -0.04 1.49 1.20 3dkrA1 ILE 110 HG13 0.00 0.11 -0.39 -0.04 1.21 0.90 3dkrA1 ILE 110 HG23 -0.09 -0.04 -0.14 -0.04 0.93 0.62 3dkrA1 ILE 110 HD13 0.05 0.02 -0.24 -0.04 0.88 0.67 3dkrA1 THR 111 H -0.27 0.41 0.38 -0.55 8.28 8.25 3dkrA1 THR 111 HA -0.16 0.07 0.52 -0.75 4.39 4.07 3dkrA1 THR 111 HB -0.91 0.02 0.15 -0.04 4.32 3.55 3dkrA1 THR 111 HG23 -0.28 -0.00 -0.08 -0.04 1.22 0.81 3dkrA1 ALA 112 H -0.44 0.31 0.27 -0.55 8.40 7.99 3dkrA1 ALA 112 HA 0.03 0.18 0.50 -0.75 4.34 4.29 3dkrA1 ALA 112 HB3 0.18 0.04 -0.01 -0.04 1.41 1.59 3dkrA1 GLY 113 H 0.31 0.56 0.33 -0.55 8.43 9.09 3dkrA1 GLY 113 HA2 -0.66 -0.08 0.44 -0.51 4.01 3.20 3dkrA1 GLY 113 HA3 -0.20 0.14 0.58 -0.51 4.01 4.02 3dkrA1 GLY 114 H -0.15 0.54 0.47 -0.55 8.43 8.74 3dkrA1 GLY 114 HA2 0.08 0.05 0.39 -0.51 4.01 4.01 3dkrA1 GLY 114 HA3 0.21 0.21 0.90 -0.51 4.01 4.81 3dkrA1 VAL 115 H 0.17 0.67 0.39 -0.55 8.24 8.93 3dkrA1 VAL 115 HA -0.13 0.11 1.19 -0.75 4.13 4.55 3dkrA1 VAL 115 HB -0.00 0.07 0.16 -0.04 2.12 2.31 3dkrA1 VAL 115 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 3dkrA1 VAL 115 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 3dkrA1 PHE 116 H -0.07 0.72 0.42 -0.55 8.34 8.85 3dkrA1 PHE 116 HA 0.04 0.15 0.93 -0.75 4.62 4.98 3dkrA1 PHE 116 HB2 -0.08 -0.10 -0.05 -0.04 3.15 2.87 3dkrA1 PHE 116 HB3 -0.13 -0.11 0.07 -0.04 3.06 2.85 3dkrA1 PHE 116 HD2 -0.01 0.01 -0.27 -0.04 7.28 6.97 3dkrA1 PHE 116 HE2 -0.54 0.04 -0.23 -0.04 7.38 6.62 3dkrA1 PHE 116 HZ -0.67 0.07 -0.20 -0.04 7.32 6.48 3dkrA1 SER 117 H 0.04 0.30 0.11 -0.55 8.46 8.36 3dkrA1 SER 117 HA -0.03 0.13 0.30 -0.75 4.49 4.13 3dkrA1 SER 117 HB2 -0.18 0.08 0.13 -0.04 3.95 3.94 3dkrA1 SER 117 HB3 0.08 -0.12 -0.04 -0.04 3.93 3.81 3dkrA1 SER 118 H 0.04 0.01 0.09 -0.55 8.46 8.05 3dkrA1 SER 118 HA 0.04 0.17 0.37 -0.75 4.49 4.32 3dkrA1 SER 118 HB2 0.08 -0.10 -0.02 -0.04 3.95 3.86 3dkrA1 SER 118 HB3 0.07 0.14 -0.02 -0.04 3.93 4.09 3dkrA1 PRO 119 HA -0.02 0.15 0.47 -0.51 4.44 4.53 3dkrA1 PRO 119 HB2 -0.01 0.06 -0.16 -0.04 2.28 2.13 3dkrA1 PRO 119 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 3dkrA1 PRO 119 HG2 0.03 -0.01 -0.09 -0.04 2.03 1.92 3dkrA1 PRO 119 HG3 0.01 0.13 -0.02 -0.04 2.03 2.11 3dkrA1 PRO 119 HD2 0.05 0.02 0.08 -0.04 3.68 3.78 3dkrA1 PRO 119 HD3 0.03 0.20 0.10 -0.04 3.65 3.93 3dkrA1 ILE 120 H -0.05 0.18 0.03 -0.55 8.25 7.86 3dkrA1 ILE 120 HA 0.06 0.06 0.60 -0.75 4.18 4.15 3dkrA1 ILE 120 HB -0.13 0.04 0.09 -0.04 1.89 1.85 3dkrA1 ILE 120 HG12 -0.12 0.02 -0.07 -0.04 1.49 1.28 3dkrA1 ILE 120 HG13 -0.07 -0.02 -0.17 -0.04 1.21 0.91 3dkrA1 ILE 120 HG23 -0.37 -0.01 -0.14 -0.04 0.93 0.37 3dkrA1 ILE 120 HD13 -0.20 -0.03 -0.04 -0.04 0.88 0.57 3dkrA1 LEU 121 H 0.19 0.21 0.05 -0.55 8.37 8.28 3dkrA1 LEU 121 HA 0.06 0.24 0.81 -0.75 4.35 4.71 3dkrA1 LEU 121 HB2 0.05 -0.04 -0.07 -0.04 1.64 1.55 3dkrA1 LEU 121 HB3 0.03 0.12 -0.04 -0.04 1.64 1.70 3dkrA1 LEU 121 HG 0.03 -0.13 -0.58 -0.04 1.64 0.91 3dkrA1 LEU 121 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 3dkrA1 LEU 121 HD23 0.01 0.05 -0.14 -0.04 0.89 0.77 3dkrA1 PRO 122 HA -0.00 -0.07 0.29 -0.51 4.44 4.15 3dkrA1 PRO 122 HB2 -0.02 0.07 0.03 -0.04 2.28 2.31 3dkrA1 PRO 122 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3dkrA1 PRO 122 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 3dkrA1 PRO 122 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 3dkrA1 PRO 122 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 3dkrA1 PRO 122 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 3dkrA1 GLY 123 H -0.28 0.08 0.22 -0.55 8.43 7.90 3dkrA1 GLY 123 HA2 -0.19 0.00 0.38 -0.51 4.01 3.70 3dkrA1 GLY 123 HA3 -0.10 0.16 0.43 -0.51 4.01 3.98 3dkrA1 LYS 124 H -0.32 0.39 -0.15 -0.55 8.42 7.79 3dkrA1 LYS 124 HA -0.04 0.20 0.78 -0.75 4.32 4.51 3dkrA1 LYS 124 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 3dkrA1 LYS 124 HB3 0.05 -0.11 0.20 -0.04 1.79 1.88 3dkrA1 LYS 124 HG2 -0.03 0.25 -0.35 -0.04 1.46 1.29 3dkrA1 LYS 124 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.32 3dkrA1 LYS 124 HD2 0.03 -0.11 -0.04 -0.04 1.69 1.54 3dkrA1 LYS 124 HD3 -0.01 0.13 -0.32 -0.04 1.68 1.43 3dkrA1 LYS 124 HE2 -0.00 0.08 -0.07 -0.04 2.99 2.96 3dkrA1 LYS 124 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 3dkrA1 HIS 125 H -0.45 0.22 -0.04 -0.55 8.41 7.60 3dkrA1 HIS 125 HA 0.09 0.16 0.83 -0.75 4.63 4.95 3dkrA1 HIS 125 HB2 0.02 -0.05 0.10 -0.04 3.26 3.30 3dkrA1 HIS 125 HB3 0.01 0.07 0.07 -0.04 3.20 3.31 3dkrA1 HIS 125 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 3dkrA1 HIS 125 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 3dkrA1 HIS 126 H 0.27 0.69 0.10 -0.55 8.41 8.93 3dkrA1 HIS 126 HA 0.09 0.12 0.80 -0.75 4.63 4.89 3dkrA1 HIS 126 HB2 0.04 0.19 0.25 -0.04 3.26 3.71 3dkrA1 HIS 126 HB3 0.05 -0.05 0.25 -0.04 3.20 3.40 3dkrA1 HIS 126 HD2 0.03 -0.03 0.03 -0.04 6.97 6.96 3dkrA1 HIS 126 HE1 0.02 0.02 -0.15 -0.04 7.75 7.60 3dkrA1 LEU 127 H 0.20 0.19 -0.10 -0.55 8.37 8.11 3dkrA1 LEU 127 HA 0.11 0.15 0.74 -0.75 4.35 4.59 3dkrA1 LEU 127 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 3dkrA1 LEU 127 HB3 0.18 0.00 0.04 -0.04 1.64 1.82 3dkrA1 LEU 127 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 3dkrA1 LEU 127 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.60 3dkrA1 LEU 127 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 3dkrA1 VAL 128 H 0.12 0.14 -0.05 -0.55 8.24 7.90 3dkrA1 VAL 128 HA 0.13 0.09 0.39 -0.75 4.13 3.99 3dkrA1 VAL 128 HB 0.07 0.07 0.12 -0.04 2.12 2.34 3dkrA1 VAL 128 HG13 0.06 0.02 -0.12 -0.04 0.97 0.88 3dkrA1 VAL 128 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 3dkrA1 PRO 129 HA 0.10 0.09 0.51 -0.51 4.44 4.62 3dkrA1 PRO 129 HB2 0.09 0.08 0.00 -0.04 2.28 2.40 3dkrA1 PRO 129 HB3 0.08 0.08 0.08 -0.04 2.02 2.21 3dkrA1 PRO 129 HG2 0.12 0.12 0.06 -0.04 2.03 2.29 3dkrA1 PRO 129 HG3 0.09 0.08 0.06 -0.04 2.03 2.21 3dkrA1 PRO 129 HD2 0.13 0.14 -0.17 -0.04 3.68 3.74 3dkrA1 PRO 129 HD3 0.10 0.08 0.11 -0.04 3.65 3.89 3dkrA1 GLY 130 H 0.11 0.20 -0.38 -0.55 8.43 7.81 3dkrA1 GLY 130 HA2 0.06 0.05 0.40 -0.51 4.01 4.01 3dkrA1 GLY 130 HA3 0.07 0.07 0.27 -0.51 4.01 3.90 3dkrA1 PHE 131 H 0.24 0.55 -0.13 -0.55 8.34 8.44 3dkrA1 PHE 131 HA 0.00 0.02 0.43 -0.75 4.62 4.32 3dkrA1 PHE 131 HB2 0.03 0.09 0.14 -0.04 3.15 3.37 3dkrA1 PHE 131 HB3 0.06 0.04 0.14 -0.04 3.06 3.27 3dkrA1 PHE 131 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.91 3dkrA1 PHE 131 HE2 -0.17 -0.03 -0.06 -0.04 7.38 7.07 3dkrA1 PHE 131 HZ -0.04 0.13 -0.01 -0.04 7.32 7.36 3dkrA1 LEU 132 H 0.24 0.61 -0.04 -0.55 8.37 8.64 3dkrA1 LEU 132 HA 0.23 -0.04 0.41 -0.75 4.35 4.20 3dkrA1 LEU 132 HB2 0.12 0.11 0.17 -0.04 1.64 2.00 3dkrA1 LEU 132 HB3 0.10 -0.04 0.06 -0.04 1.64 1.72 3dkrA1 LEU 132 HG 0.16 0.06 0.08 -0.04 1.64 1.90 3dkrA1 LEU 132 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.89 3dkrA1 LEU 132 HD23 0.11 -0.02 0.03 -0.04 0.89 0.98 3dkrA1 LYS 133 H 0.11 0.55 -0.23 -0.55 8.42 8.29 3dkrA1 LYS 133 HA 0.06 0.02 0.43 -0.75 4.32 4.07 3dkrA1 LYS 133 HB2 0.06 0.08 0.17 -0.04 1.87 2.13 3dkrA1 LYS 133 HB3 0.04 -0.03 0.02 -0.04 1.79 1.79 3dkrA1 TYR 134 H 0.11 0.63 -0.01 -0.55 8.29 8.47 3dkrA1 TYR 134 HA -0.05 0.01 0.55 -0.75 4.56 4.32 3dkrA1 TYR 134 HB2 -0.17 -0.02 0.17 -0.04 3.06 3.00 3dkrA1 TYR 134 HB3 -0.32 0.12 0.30 -0.04 2.98 3.04 3dkrA1 TYR 134 HD2 -0.42 -0.02 0.03 -0.04 7.15 6.70 3dkrA1 TYR 134 HE2 -0.22 -0.03 0.04 -0.04 6.85 6.61 3dkrA1 ALA 135 H 0.02 0.65 -0.06 -0.55 8.40 8.46 3dkrA1 ALA 135 HA -0.29 0.02 0.39 -0.75 4.34 3.71 3dkrA1 ALA 135 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3dkrA1 GLU 136 H 0.01 0.48 -0.18 -0.55 8.60 8.36 3dkrA1 GLU 136 HA -0.03 -0.02 0.44 -0.75 4.29 3.93 3dkrA1 GLU 136 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 3dkrA1 GLU 136 HB3 0.04 0.09 0.18 -0.04 1.99 2.26 3dkrA1 GLU 136 HG2 0.01 0.04 -0.10 -0.04 2.34 2.24 3dkrA1 GLU 136 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 3dkrA1 TYR 137 H 0.07 0.63 -0.03 -0.55 8.29 8.41 3dkrA1 TYR 137 HA -0.07 0.01 0.49 -0.75 4.56 4.23 3dkrA1 TYR 137 HB2 -0.05 -0.03 0.16 -0.04 3.06 3.10 3dkrA1 TYR 137 HB3 -0.14 0.11 0.24 -0.04 2.98 3.15 3dkrA1 TYR 137 HD2 -0.09 0.01 -0.04 -0.04 7.15 6.98 3dkrA1 TYR 137 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 3dkrA1 MET 138 H -0.18 0.57 -0.08 -0.55 8.47 8.24 3dkrA1 MET 138 HA -0.27 0.03 0.40 -0.75 4.52 3.93 3dkrA1 MET 138 HB2 -0.42 -0.00 0.18 -0.04 2.15 1.86 3dkrA1 MET 138 HB3 -0.36 0.04 0.02 -0.04 2.03 1.69 3dkrA1 MET 138 HG2 -0.66 0.15 0.10 -0.04 2.63 2.19 3dkrA1 MET 138 HG3 -0.99 -0.06 -0.01 -0.04 2.56 1.47 3dkrA1 MET 138 HE3 -0.10 0.01 -0.05 -0.04 2.10 1.93 3dkrA1 ASN 139 H -0.17 0.64 0.00 -0.55 8.53 8.46 3dkrA1 ASN 139 HA -0.14 0.03 0.42 -0.75 4.76 4.32 3dkrA1 ASN 139 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 3dkrA1 ASN 139 HB3 -0.07 0.13 -0.14 -0.04 2.79 2.66 3dkrA1 ASN 139 HD21 -0.03 -0.17 0.04 -0.04 7.03 6.83 3dkrA1 ASN 139 HD22 -0.03 -0.15 -0.02 -0.04 7.74 7.50 3dkrA1 ARG 140 H -0.13 0.57 -0.13 -0.55 8.46 8.21 3dkrA1 ARG 140 HA -0.08 0.03 0.49 -0.75 4.34 4.02 3dkrA1 LEU 141 H -0.30 0.51 -0.07 -0.55 8.37 7.97 3dkrA1 LEU 141 HA -0.16 -0.02 0.37 -0.75 4.35 3.79 3dkrA1 ALA 142 H -0.15 0.31 -0.35 -0.55 8.40 7.68 3dkrA1 ALA 142 HA -0.05 0.12 0.64 -0.75 4.34 4.29 3dkrA1 ALA 142 HB3 -0.13 -0.03 0.12 -0.04 1.41 1.33 3dkrA1 GLY 143 H -0.08 0.49 -0.27 -0.55 8.43 8.02 3dkrA1 GLY 143 HA2 -0.05 0.00 0.35 -0.51 4.01 3.81 3dkrA1 GLY 143 HA3 -0.04 -0.01 0.49 -0.51 4.01 3.94 3dkrA1 LYS 144 H -0.07 0.54 -0.04 -0.55 8.42 8.30 3dkrA1 LYS 144 HA -0.04 0.12 0.78 -0.75 4.32 4.43 3dkrA1 SER 145 H -0.02 0.08 0.13 -0.55 8.46 8.10 3dkrA1 SER 145 HA -0.02 0.10 0.49 -0.75 4.49 4.31 3dkrA1 SER 145 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.99 3dkrA1 SER 145 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 3dkrA1 ASP 146 H -0.01 0.11 0.16 -0.55 8.40 8.11 3dkrA1 ASP 146 HA -0.00 0.07 0.45 -0.75 4.63 4.39 3dkrA1 ASP 146 HB2 0.00 0.11 0.15 -0.04 2.71 2.93 3dkrA1 ASP 146 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 3dkrA1 GLU 147 H 0.02 0.15 0.17 -0.55 8.60 8.40 3dkrA1 GLU 147 HA 0.03 0.25 0.90 -0.75 4.29 4.72 3dkrA1 GLU 147 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 3dkrA1 GLU 147 HB3 0.06 -0.08 0.16 -0.04 1.99 2.09 3dkrA1 GLU 147 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 3dkrA1 GLU 147 HG3 0.00 0.23 -0.11 -0.04 2.34 2.42 3dkrA1 SER 148 H 0.04 0.17 -0.02 -0.55 8.46 8.10 3dkrA1 SER 148 HA 0.07 0.04 0.30 -0.75 4.49 4.15 3dkrA1 SER 148 HB2 0.05 0.06 0.05 -0.04 3.95 4.06 3dkrA1 SER 148 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 3dkrA1 THR 149 H 0.03 0.11 -0.32 -0.55 8.28 7.56 3dkrA1 THR 149 HA 0.02 0.10 0.35 -0.75 4.39 4.11 3dkrA1 THR 149 HB 0.02 0.01 0.04 -0.04 4.32 4.35 3dkrA1 THR 149 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3dkrA1 GLN 150 H 0.05 0.14 -0.07 -0.55 8.47 8.05 3dkrA1 GLN 150 HA 0.05 0.11 0.53 -0.75 4.36 4.30 3dkrA1 GLN 150 HB2 0.09 0.03 0.15 -0.04 2.15 2.38 3dkrA1 GLN 150 HB3 0.19 0.01 0.00 -0.04 2.02 2.18 3dkrA1 GLN 150 HG2 0.05 -0.04 0.01 -0.04 2.40 2.39 3dkrA1 GLN 150 HG3 0.07 0.03 0.03 -0.04 2.39 2.49 3dkrA1 GLN 150 HE21 0.22 0.04 -0.01 -0.04 6.97 7.18 3dkrA1 GLN 150 HE22 0.16 -0.02 -0.01 -0.04 7.69 7.78 3dkrA1 ILE 151 H 0.09 0.54 -0.15 -0.55 8.25 8.17 3dkrA1 ILE 151 HA 0.08 0.01 0.39 -0.75 4.18 3.90 3dkrA1 ILE 151 HB 0.09 0.11 0.12 -0.04 1.89 2.17 3dkrA1 ILE 151 HG12 0.25 -0.02 -0.05 -0.04 1.49 1.63 3dkrA1 ILE 151 HG13 0.14 0.11 -0.05 -0.04 1.21 1.37 3dkrA1 ILE 151 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 3dkrA1 ILE 151 HD13 0.25 -0.03 -0.12 -0.04 0.88 0.94 3dkrA1 LEU 152 H 0.04 0.57 -0.11 -0.55 8.37 8.32 3dkrA1 LEU 152 HA -0.00 -0.05 0.38 -0.75 4.35 3.92 3dkrA1 LEU 152 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 3dkrA1 LEU 152 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 3dkrA1 LEU 152 HG 0.03 0.18 0.11 -0.04 1.64 1.91 3dkrA1 LEU 152 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 3dkrA1 LEU 152 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 3dkrA1 ALA 153 H 0.00 0.28 -0.42 -0.55 8.40 7.72 3dkrA1 ALA 153 HA -0.08 0.05 0.56 -0.75 4.34 4.12 3dkrA1 ALA 153 HB3 -0.16 0.04 0.13 -0.04 1.41 1.37 3dkrA1 TYR 154 H 0.10 0.35 -0.09 -0.55 8.29 8.10 3dkrA1 TYR 154 HA -0.02 0.19 0.88 -0.75 4.56 4.86 3dkrA1 TYR 154 HB2 -0.03 0.03 0.12 -0.04 3.06 3.13 3dkrA1 TYR 154 HB3 -0.02 -0.03 -0.02 -0.04 2.98 2.86 3dkrA1 TYR 154 HD2 -0.00 0.05 -0.00 -0.04 7.15 7.16 3dkrA1 TYR 154 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3dkrA1 LEU 155 H 0.01 0.72 0.20 -0.55 8.37 8.76 3dkrA1 LEU 155 HA -0.08 -0.01 0.28 -0.75 4.35 3.79 3dkrA1 LEU 155 HB2 -0.33 0.01 0.11 -0.04 1.64 1.40 3dkrA1 LEU 155 HB3 -0.09 0.09 0.09 -0.04 1.64 1.69 3dkrA1 LEU 155 HG -0.07 -0.04 -0.20 -0.04 1.64 1.30 3dkrA1 LEU 155 HD13 -0.31 -0.03 0.00 -0.04 0.93 0.55 3dkrA1 LEU 155 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 3dkrA1 PRO 156 HA 0.01 -0.02 0.47 -0.51 4.44 4.39 3dkrA1 PRO 156 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.33 3dkrA1 PRO 156 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3dkrA1 PRO 156 HG2 -0.01 0.19 0.09 -0.04 2.03 2.26 3dkrA1 PRO 156 HG3 0.00 -0.06 0.08 -0.04 2.03 2.01 3dkrA1 PRO 156 HD2 -0.01 0.21 -0.25 -0.04 3.68 3.59 3dkrA1 PRO 156 HD3 -0.02 0.03 0.14 -0.04 3.65 3.77 3dkrA1 GLY 157 H 0.02 0.28 -0.39 -0.55 8.43 7.79 3dkrA1 GLY 157 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 3dkrA1 GLY 157 HA3 0.02 0.14 0.30 -0.51 4.01 3.97 3dkrA1 GLN 158 H 0.04 0.48 -0.02 -0.55 8.47 8.42 3dkrA1 GLN 158 HA 0.01 0.07 0.59 -0.75 4.36 4.29 3dkrA1 GLN 158 HB2 0.08 0.15 0.14 -0.04 2.15 2.48 3dkrA1 GLN 158 HB3 0.09 -0.02 0.11 -0.04 2.02 2.16 3dkrA1 GLN 158 HG2 0.13 -0.12 -0.16 -0.04 2.40 2.22 3dkrA1 GLN 158 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 3dkrA1 GLN 158 HE21 0.21 0.45 0.14 -0.04 6.97 7.73 3dkrA1 GLN 158 HE22 -0.03 -0.02 0.09 -0.04 7.69 7.68 3dkrA1 LEU 159 H 0.00 0.70 -0.00 -0.55 8.37 8.53 3dkrA1 LEU 159 HA -0.13 -0.04 0.48 -0.75 4.35 3.91 3dkrA1 LEU 159 HB2 0.02 0.16 0.14 -0.04 1.64 1.91 3dkrA1 LEU 159 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.53 3dkrA1 LEU 159 HG 0.00 0.12 0.03 -0.04 1.64 1.76 3dkrA1 LEU 159 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3dkrA1 LEU 159 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.57 3dkrA1 ALA 160 H 0.01 0.60 -0.21 -0.55 8.40 8.26 3dkrA1 ALA 160 HA 0.03 -0.04 0.45 -0.75 4.34 4.03 3dkrA1 ALA 160 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 3dkrA1 ALA 161 H 0.00 0.45 -0.18 -0.55 8.40 8.12 3dkrA1 ALA 161 HA 0.02 0.03 0.45 -0.75 4.34 4.08 3dkrA1 ALA 161 HB3 -0.02 0.03 0.18 -0.04 1.41 1.56 3dkrA1 ILE 162 H -0.02 0.60 -0.06 -0.55 8.25 8.21 3dkrA1 ILE 162 HA 0.01 -0.02 0.56 -0.75 4.18 3.98 3dkrA1 ILE 162 HB -0.14 0.08 0.18 -0.04 1.89 1.97 3dkrA1 ILE 162 HG12 0.11 -0.07 0.03 -0.04 1.49 1.51 3dkrA1 ILE 162 HG13 -0.01 0.18 0.09 -0.04 1.21 1.43 3dkrA1 ILE 162 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.66 3dkrA1 ILE 162 HD13 -0.43 -0.04 -0.07 -0.04 0.88 0.30 3dkrA1 ASP 163 H 0.00 0.72 -0.04 -0.55 8.40 8.54 3dkrA1 ASP 163 HA 0.04 0.11 0.37 -0.75 4.63 4.40 3dkrA1 ASP 163 HB2 0.04 0.18 0.21 -0.04 2.71 3.09 3dkrA1 ASP 163 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 3dkrA1 GLN 164 H 0.03 0.59 -0.20 -0.55 8.47 8.35 3dkrA1 GLN 164 HA 0.00 -0.00 0.35 -0.75 4.36 3.96 3dkrA1 GLN 164 HB2 0.02 0.02 0.13 -0.04 2.15 2.27 3dkrA1 GLN 164 HB3 0.04 0.09 0.22 -0.04 2.02 2.33 3dkrA1 GLN 164 HG2 0.01 -0.00 -0.18 -0.04 2.40 2.18 3dkrA1 GLN 164 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 3dkrA1 GLN 164 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 3dkrA1 GLN 164 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 3dkrA1 PHE 165 H 0.16 0.56 -0.03 -0.55 8.34 8.47 3dkrA1 PHE 165 HA -0.06 0.01 0.42 -0.75 4.62 4.24 3dkrA1 PHE 165 HB2 -0.02 0.03 0.17 -0.04 3.15 3.30 3dkrA1 PHE 165 HB3 -0.04 0.07 0.18 -0.04 3.06 3.23 3dkrA1 PHE 165 HD2 -0.08 0.00 -0.20 -0.04 7.28 6.97 3dkrA1 PHE 165 HE2 -0.10 0.00 -0.11 -0.04 7.38 7.14 3dkrA1 PHE 165 HZ -0.86 0.02 -0.04 -0.04 7.32 6.40 3dkrA1 ALA 166 H 0.11 0.67 -0.15 -0.55 8.40 8.48 3dkrA1 ALA 166 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 3dkrA1 ALA 166 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 3dkrA1 THR 167 H -0.02 0.59 -0.05 -0.55 8.28 8.25 3dkrA1 THR 167 HA -0.03 -0.00 0.49 -0.75 4.39 4.10 3dkrA1 THR 167 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 3dkrA1 THR 167 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 3dkrA1 THR 168 H -0.14 0.40 -0.23 -0.55 8.28 7.76 3dkrA1 THR 168 HA -0.12 0.04 0.44 -0.75 4.39 4.00 3dkrA1 THR 168 HB -0.37 0.13 0.17 -0.04 4.32 4.21 3dkrA1 THR 168 HG23 -0.22 -0.01 -0.09 -0.04 1.22 0.87 3dkrA1 VAL 169 H -0.24 0.41 -0.05 -0.55 8.24 7.81 3dkrA1 VAL 169 HA -0.19 0.06 0.43 -0.75 4.13 3.67 3dkrA1 VAL 169 HB -0.11 0.05 0.17 -0.04 2.12 2.20 3dkrA1 VAL 169 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 3dkrA1 VAL 169 HG23 -0.29 0.03 0.02 -0.04 0.95 0.67 3dkrA1 ALA 170 H -0.07 0.54 -0.23 -0.55 8.40 8.10 3dkrA1 ALA 170 HA -0.03 0.01 0.31 -0.75 4.34 3.87 3dkrA1 ALA 170 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3dkrA1 ALA 171 H -0.06 0.47 -0.19 -0.55 8.40 8.08 3dkrA1 ALA 171 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 3dkrA1 ALA 171 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 3dkrA1 ASP 172 H -0.06 0.39 -0.51 -0.55 8.40 7.67 3dkrA1 ASP 172 HA -0.03 0.12 0.82 -0.75 4.63 4.79 3dkrA1 ASP 172 HB2 -0.08 0.11 0.09 -0.04 2.71 2.78 3dkrA1 ASP 172 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.71 3dkrA1 LEU 173 H -0.02 0.46 -0.22 -0.55 8.37 8.04 3dkrA1 LEU 173 HA -0.00 0.03 0.37 -0.75 4.35 3.99 3dkrA1 LEU 173 HB2 0.00 0.09 0.10 -0.04 1.64 1.80 3dkrA1 LEU 173 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.52 3dkrA1 LEU 173 HG -0.02 0.13 0.09 -0.04 1.64 1.81 3dkrA1 LEU 173 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 3dkrA1 LEU 173 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3dkrA1 ASN 174 H -0.00 0.13 -0.31 -0.55 8.53 7.79 3dkrA1 ASN 174 HA 0.01 0.02 0.51 -0.75 4.76 4.55 3dkrA1 ASN 174 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 3dkrA1 ASN 174 HB3 0.00 -0.00 0.11 -0.04 2.79 2.86 3dkrA1 ASN 174 HD21 -0.01 0.03 0.11 -0.04 7.03 7.11 3dkrA1 ASN 174 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 3dkrA1 LEU 175 H 0.00 0.53 -0.41 -0.55 8.37 7.94 3dkrA1 LEU 175 HA 0.01 0.04 0.48 -0.75 4.35 4.13 3dkrA1 LEU 175 HB2 0.00 0.10 0.13 -0.04 1.64 1.84 3dkrA1 LEU 175 HB3 0.01 0.09 0.16 -0.04 1.64 1.87 3dkrA1 LEU 175 HG -0.01 -0.06 0.07 -0.04 1.64 1.60 3dkrA1 LEU 175 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 3dkrA1 LEU 175 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3dkrA1 VAL 176 H 0.02 0.41 -0.34 -0.55 8.24 7.77 3dkrA1 VAL 176 HA 0.03 0.09 0.28 -0.75 4.13 3.78 3dkrA1 VAL 176 HB 0.04 0.04 0.10 -0.04 2.12 2.25 3dkrA1 VAL 176 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 3dkrA1 VAL 176 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.87 3dkrA1 LYS 177 H 0.03 0.16 0.23 -0.55 8.42 8.29 3dkrA1 LYS 177 HA 0.03 0.42 0.76 -0.75 4.32 4.78 3dkrA1 LYS 177 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 3dkrA1 LYS 177 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 3dkrA1 LYS 177 HG2 0.02 0.17 0.00 -0.04 1.46 1.61 3dkrA1 LYS 177 HG3 0.02 -0.10 0.03 -0.04 1.46 1.36 3dkrA1 LYS 177 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 3dkrA1 LYS 177 HD3 0.02 0.14 -0.42 -0.04 1.68 1.39 3dkrA1 LYS 177 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3dkrA1 LYS 177 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 3dkrA1 GLN 178 H 0.04 0.01 0.08 -0.55 8.47 8.05 3dkrA1 GLN 178 HA 0.03 0.13 0.48 -0.75 4.36 4.25 3dkrA1 GLN 178 HB2 0.05 -0.13 -0.01 -0.04 2.15 2.03 3dkrA1 GLN 178 HB3 0.04 0.18 0.15 -0.04 2.02 2.35 3dkrA1 GLN 178 HG2 -0.02 0.15 -0.20 -0.04 2.40 2.29 3dkrA1 GLN 178 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 3dkrA1 GLN 178 HE21 0.02 0.28 0.16 -0.04 6.97 7.39 3dkrA1 GLN 178 HE22 -0.01 0.14 0.08 -0.04 7.69 7.87 3dkrA1 PRO 179 HA 0.19 0.07 0.69 -0.51 4.44 4.88 3dkrA1 PRO 179 HB2 0.10 -0.05 0.06 -0.04 2.28 2.35 3dkrA1 PRO 179 HB3 0.12 -0.00 0.05 -0.04 2.02 2.15 3dkrA1 PRO 179 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 3dkrA1 PRO 179 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 3dkrA1 PRO 179 HD2 0.02 0.37 0.42 -0.04 3.68 4.45 3dkrA1 PRO 179 HD3 0.04 0.14 0.31 -0.04 3.65 4.10 3dkrA1 THR 180 H 0.29 0.58 0.38 -0.55 8.28 8.99 3dkrA1 THR 180 HA 0.29 0.32 1.07 -0.75 4.39 5.30 3dkrA1 THR 180 HB 0.14 -0.03 0.16 -0.04 4.32 4.55 3dkrA1 THR 180 HG23 0.10 -0.03 -0.11 -0.04 1.22 1.14 3dkrA1 PHE 181 H 0.12 0.66 0.44 -0.55 8.34 9.00 3dkrA1 PHE 181 HA -0.21 0.20 0.88 -0.75 4.62 4.73 3dkrA1 PHE 181 HB2 -1.68 0.04 -0.04 -0.04 3.15 1.43 3dkrA1 PHE 181 HB3 -0.09 -0.10 -0.04 -0.04 3.06 2.79 3dkrA1 PHE 181 HD2 -0.17 0.00 -0.23 -0.04 7.28 6.84 3dkrA1 PHE 181 HE2 -0.01 -0.04 -0.25 -0.04 7.38 7.03 3dkrA1 PHE 181 HZ -0.10 -0.09 -0.16 -0.04 7.32 6.93 3dkrA1 ILE 182 H -0.61 0.78 0.29 -0.55 8.25 8.16 3dkrA1 ILE 182 HA -0.07 0.12 0.97 -0.75 4.18 4.45 3dkrA1 ILE 182 HB -0.17 -0.04 0.05 -0.04 1.89 1.69 3dkrA1 ILE 182 HG12 0.03 0.02 -0.11 -0.04 1.49 1.38 3dkrA1 ILE 182 HG13 0.02 0.01 -0.57 -0.04 1.21 0.63 3dkrA1 ILE 182 HG23 -0.18 -0.01 -0.21 -0.04 0.93 0.49 3dkrA1 ILE 182 HD13 0.16 0.02 -0.15 -0.04 0.88 0.88 3dkrA1 GLY 183 H 0.06 0.64 0.22 -0.55 8.43 8.80 3dkrA1 GLY 183 HA2 -0.11 0.36 0.97 -0.51 4.01 4.72 3dkrA1 GLY 183 HA3 0.26 -0.05 0.34 -0.51 4.01 4.06 3dkrA1 GLN 184 H -0.11 0.46 0.22 -0.55 8.47 8.48 3dkrA1 GLN 184 HA -0.18 0.06 0.77 -0.75 4.36 4.26 3dkrA1 GLN 184 HB2 -0.21 0.04 -0.27 -0.04 2.15 1.67 3dkrA1 GLN 184 HB3 -0.48 0.04 0.00 -0.04 2.02 1.54 3dkrA1 GLN 184 HG2 -0.14 0.09 0.05 -0.04 2.40 2.35 3dkrA1 GLN 184 HG3 -0.97 0.16 -0.25 -0.04 2.39 1.29 3dkrA1 GLN 184 HE21 -0.01 -0.14 0.11 -0.04 6.97 6.90 3dkrA1 GLN 184 HE22 -0.25 0.51 0.16 -0.04 7.69 8.07 3dkrA1 ALA 185 H -0.23 0.14 0.18 -0.55 8.40 7.94 3dkrA1 ALA 185 HA -0.24 0.03 0.61 -0.75 4.34 3.99 3dkrA1 ALA 185 HB3 -0.13 0.07 -0.11 -0.04 1.41 1.20 3dkrA1 GLY 186 H -0.31 0.55 0.23 -0.55 8.43 8.35 3dkrA1 GLY 186 HA2 -0.29 0.05 0.48 -0.51 4.01 3.74 3dkrA1 GLY 186 HA3 0.00 0.11 0.28 -0.51 4.01 3.89 3dkrA1 GLN 187 H -0.06 0.44 -0.18 -0.55 8.47 8.13 3dkrA1 GLN 187 HA 0.06 0.19 0.63 -0.75 4.36 4.48 3dkrA1 GLN 187 HB2 0.02 -0.00 -0.33 -0.04 2.15 1.79 3dkrA1 GLN 187 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 3dkrA1 GLN 187 HG2 0.07 0.08 -0.40 -0.04 2.40 2.11 3dkrA1 GLN 187 HG3 0.05 0.00 -0.10 -0.04 2.39 2.30 3dkrA1 GLN 187 HE21 0.08 -0.02 0.01 -0.04 6.97 6.99 3dkrA1 GLN 187 HE22 0.09 -0.01 -0.04 -0.04 7.69 7.69 3dkrA1 ASP 188 H 0.01 0.27 -0.23 -0.55 8.40 7.89 3dkrA1 ASP 188 HA 0.04 -0.15 0.37 -0.75 4.63 4.14 3dkrA1 ASP 188 HB2 -0.03 0.19 0.12 -0.04 2.71 2.95 3dkrA1 ASP 188 HB3 0.05 0.19 0.26 -0.04 2.70 3.16 3dkrA1 GLU 189 H 0.03 -0.01 0.34 -0.55 8.60 8.42 3dkrA1 GLU 189 HA -0.05 0.24 0.55 -0.75 4.29 4.27 3dkrA1 GLU 189 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 3dkrA1 GLU 189 HB3 -0.00 0.09 0.17 -0.04 1.99 2.20 3dkrA1 GLU 189 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.09 3dkrA1 GLU 189 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 3dkrA1 LEU 190 H -0.03 -0.09 -0.11 -0.55 8.37 7.59 3dkrA1 LEU 190 HA 0.03 0.36 0.95 -0.75 4.35 4.93 3dkrA1 LEU 190 HB2 -0.59 -0.07 0.07 -0.04 1.64 1.01 3dkrA1 LEU 190 HB3 -0.21 -0.01 -0.02 -0.04 1.64 1.36 3dkrA1 LEU 190 HG -0.10 -0.12 -0.05 -0.04 1.64 1.32 3dkrA1 LEU 190 HD13 -0.25 -0.00 0.01 -0.04 0.93 0.65 3dkrA1 LEU 190 HD23 -0.00 0.07 -0.01 -0.04 0.89 0.90 3dkrA1 VAL 191 H 0.02 0.05 0.07 -0.55 8.24 7.83 3dkrA1 VAL 191 HA 0.14 0.24 0.93 -0.75 4.13 4.69 3dkrA1 VAL 191 HB 0.10 0.20 0.06 -0.04 2.12 2.45 3dkrA1 VAL 191 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 3dkrA1 VAL 191 HG23 0.13 -0.03 -0.11 -0.04 0.95 0.90 3dkrA1 ASP 192 H 0.12 0.64 0.22 -0.55 8.40 8.84 3dkrA1 ASP 192 HA 0.13 0.10 0.56 -0.75 4.63 4.67 3dkrA1 ASP 192 HB2 0.12 0.07 0.10 -0.04 2.71 2.95 3dkrA1 ASP 192 HB3 0.10 0.03 0.26 -0.04 2.70 3.06 3dkrA1 GLY 193 H 0.17 0.30 0.25 -0.55 8.43 8.60 3dkrA1 GLY 193 HA2 0.12 -0.01 0.35 -0.51 4.01 3.96 3dkrA1 GLY 193 HA3 0.25 0.16 0.34 -0.51 4.01 4.25 3dkrA1 ARG 194 H 0.26 0.09 -0.37 -0.55 8.46 7.89 3dkrA1 ARG 194 HA 0.52 0.09 0.49 -0.75 4.34 4.68 3dkrA1 ARG 194 HB2 0.17 0.00 -0.01 -0.04 1.90 2.02 3dkrA1 ARG 194 HB3 0.18 0.05 -0.00 -0.04 1.80 1.99 3dkrA1 ARG 194 HG2 0.16 0.04 0.03 -0.04 1.67 1.86 3dkrA1 ARG 194 HG3 0.22 -0.07 0.02 -0.04 1.67 1.80 3dkrA1 ARG 194 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 3dkrA1 ARG 194 HD3 0.07 0.03 -0.00 -0.04 3.22 3.27 3dkrA1 LEU 195 H 0.17 0.54 -0.27 -0.55 8.37 8.27 3dkrA1 LEU 195 HA 0.13 0.06 0.44 -0.75 4.35 4.22 3dkrA1 LEU 195 HB2 0.11 0.11 0.11 -0.04 1.64 1.92 3dkrA1 LEU 195 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 3dkrA1 LEU 195 HG 0.07 0.02 0.02 -0.04 1.64 1.70 3dkrA1 LEU 195 HD13 0.09 0.02 0.01 -0.04 0.93 1.01 3dkrA1 LEU 195 HD23 0.08 0.00 0.02 -0.04 0.89 0.95 3dkrA1 ALA 196 H 0.17 0.46 -0.35 -0.55 8.40 8.14 3dkrA1 ALA 196 HA 0.10 0.05 0.34 -0.75 4.34 4.08 3dkrA1 ALA 196 HB3 0.08 0.01 -0.03 -0.04 1.41 1.44 3dkrA1 TYR 197 H 0.15 0.26 -0.23 -0.55 8.29 7.92 3dkrA1 TYR 197 HA 0.02 0.08 0.48 -0.75 4.56 4.38 3dkrA1 TYR 197 HB2 0.03 0.13 0.10 -0.04 3.06 3.28 3dkrA1 TYR 197 HB3 -0.07 0.02 0.01 -0.04 2.98 2.90 3dkrA1 TYR 197 HD2 -0.18 0.03 0.06 -0.04 7.15 7.02 3dkrA1 TYR 197 HE2 -0.39 -0.01 -0.07 -0.04 6.85 6.33 3dkrA1 GLN 198 H 0.18 0.24 -0.20 -0.55 8.47 8.14 3dkrA1 GLN 198 HA 0.08 0.07 0.44 -0.75 4.36 4.19 3dkrA1 GLN 198 HB2 0.09 0.05 0.13 -0.04 2.15 2.38 3dkrA1 GLN 198 HB3 0.06 0.03 -0.02 -0.04 2.02 2.04 3dkrA1 GLN 198 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 3dkrA1 GLN 198 HG3 0.10 0.00 -0.02 -0.04 2.39 2.43 3dkrA1 GLN 198 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 3dkrA1 GLN 198 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 3dkrA1 LEU 199 H 0.11 0.48 -0.19 -0.55 8.37 8.22 3dkrA1 LEU 199 HA 0.05 0.05 0.43 -0.75 4.35 4.13 3dkrA1 LEU 199 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 3dkrA1 LEU 199 HB3 0.10 0.07 0.15 -0.04 1.64 1.92 3dkrA1 LEU 199 HG 0.07 0.06 -0.25 -0.04 1.64 1.48 3dkrA1 LEU 199 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 3dkrA1 LEU 199 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3dkrA1 ARG 200 H 0.14 0.52 -0.10 -0.55 8.46 8.47 3dkrA1 ARG 200 HA 0.10 0.03 0.33 -0.75 4.34 4.05 3dkrA1 ARG 200 HB2 0.20 -0.04 0.07 -0.04 1.90 2.09 3dkrA1 ARG 200 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 3dkrA1 ARG 200 HG2 0.00 0.07 -0.31 -0.04 1.67 1.39 3dkrA1 ARG 200 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.62 3dkrA1 ARG 200 HD2 -0.16 0.01 -0.05 -0.04 3.22 2.97 3dkrA1 ARG 200 HD3 -0.54 -0.08 -0.05 -0.04 3.22 2.51 3dkrA1 ASP 201 H 0.06 0.50 -0.26 -0.55 8.40 8.16 3dkrA1 ASP 201 HA 0.02 0.05 0.33 -0.75 4.63 4.27 3dkrA1 ASP 201 HB2 0.03 0.04 0.08 -0.04 2.71 2.82 3dkrA1 ASP 201 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3dkrA1 ALA 202 H 0.04 0.42 -0.34 -0.55 8.40 7.98 3dkrA1 ALA 202 HA 0.02 0.03 0.55 -0.75 4.34 4.18 3dkrA1 ALA 202 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3dkrA1 LEU 203 H 0.04 0.38 -0.40 -0.55 8.37 7.85 3dkrA1 LEU 203 HA 0.03 0.13 0.42 -0.75 4.35 4.17 3dkrA1 LEU 203 HB2 0.06 0.15 0.16 -0.04 1.64 1.97 3dkrA1 LEU 203 HB3 0.06 -0.04 0.15 -0.04 1.64 1.76 3dkrA1 LEU 203 HG 0.05 0.06 -0.04 -0.04 1.64 1.66 3dkrA1 LEU 203 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 3dkrA1 LEU 203 HD23 0.04 0.03 -0.00 -0.04 0.89 0.91 3dkrA1 ILE 204 H 0.02 0.46 -0.12 -0.55 8.25 8.06 3dkrA1 ILE 204 HA 0.02 0.07 0.10 -0.75 4.18 3.61 3dkrA1 ILE 204 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 3dkrA1 ILE 204 HG12 0.01 0.08 0.11 -0.04 1.49 1.65 3dkrA1 ILE 204 HG13 0.01 0.08 -0.08 -0.04 1.21 1.19 3dkrA1 ILE 204 HG23 0.01 0.00 -0.02 -0.04 0.93 0.89 3dkrA1 ILE 204 HD13 0.01 -0.03 0.01 -0.04 0.88 0.82 3dkrA1 ASN 205 H 0.03 0.08 -0.26 -0.55 8.53 7.83 3dkrA1 ASN 205 HA 0.02 0.13 0.83 -0.75 4.76 4.99 3dkrA1 ASN 205 HB2 0.02 0.22 -0.01 -0.04 2.88 3.07 3dkrA1 ASN 205 HB3 0.02 -0.07 0.07 -0.04 2.79 2.78 3dkrA1 ASN 205 HD21 0.01 -0.16 -0.01 -0.04 7.03 6.83 3dkrA1 ASN 205 HD22 0.01 0.66 0.15 -0.04 7.74 8.52 3dkrA1 ALA 206 H 0.04 0.13 -0.26 -0.55 8.40 7.77 3dkrA1 ALA 206 HA 0.05 0.03 0.15 -0.75 4.34 3.82 3dkrA1 ALA 206 HB3 0.08 0.00 -0.04 -0.04 1.41 1.41 3dkrA1 ALA 207 H 0.06 0.51 -0.07 -0.55 8.40 8.35 3dkrA1 ALA 207 HA 0.04 0.03 0.43 -0.75 4.34 4.09 3dkrA1 ALA 207 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 3dkrA1 ARG 208 H 0.11 0.22 -0.12 -0.55 8.46 8.12 3dkrA1 ARG 208 HA 0.09 0.14 0.26 -0.75 4.34 4.07 3dkrA1 ARG 208 HB2 0.12 -0.05 0.08 -0.04 1.90 2.00 3dkrA1 ARG 208 HB3 0.09 0.16 -0.02 -0.04 1.80 1.99 3dkrA1 ARG 208 HG2 0.13 0.00 -0.07 -0.04 1.67 1.68 3dkrA1 ARG 208 HG3 0.25 -0.09 -0.25 -0.04 1.67 1.54 3dkrA1 ARG 208 HD2 0.18 -0.04 -0.12 -0.04 3.22 3.20 3dkrA1 ARG 208 HD3 0.10 0.05 -0.07 -0.04 3.22 3.26 3dkrA1 VAL 209 H 0.11 0.21 0.09 -0.55 8.24 8.10 3dkrA1 VAL 209 HA 0.17 0.31 0.94 -0.75 4.13 4.79 3dkrA1 VAL 209 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 3dkrA1 VAL 209 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 3dkrA1 VAL 209 HG23 0.09 0.05 -0.11 -0.04 0.95 0.93 3dkrA1 ASP 210 H 0.18 0.75 0.26 -0.55 8.40 9.05 3dkrA1 ASP 210 HA 0.10 0.10 0.76 -0.75 4.63 4.84 3dkrA1 ASP 210 HB2 0.49 0.05 -0.02 -0.04 2.71 3.18 3dkrA1 ASP 210 HB3 0.25 -0.06 0.16 -0.04 2.70 3.02 3dkrA1 PHE 211 H -0.02 0.23 0.19 -0.55 8.34 8.18 3dkrA1 PHE 211 HA -0.25 0.21 0.74 -0.75 4.62 4.57 3dkrA1 PHE 211 HB2 -0.08 0.06 -0.09 -0.04 3.15 2.99 3dkrA1 PHE 211 HB3 -0.12 -0.01 0.09 -0.04 3.06 2.99 3dkrA1 PHE 211 HD2 -0.06 0.01 -0.24 -0.04 7.28 6.94 3dkrA1 PHE 211 HE2 -0.05 -0.02 -0.33 -0.04 7.38 6.93 3dkrA1 PHE 211 HZ -0.73 -0.08 -0.20 -0.04 7.32 6.26 3dkrA1 HIS 212 H -0.66 0.77 0.39 -0.55 8.41 8.37 3dkrA1 HIS 212 HA -0.15 0.13 0.96 -0.75 4.63 4.83 3dkrA1 HIS 212 HB2 -0.25 -0.01 0.10 -0.04 3.26 3.07 3dkrA1 HIS 212 HB3 -0.51 -0.06 -0.06 -0.04 3.20 2.53 3dkrA1 HIS 212 HD2 -0.65 0.12 -0.34 -0.04 6.97 6.05 3dkrA1 HIS 212 HE1 0.09 0.00 -0.06 -0.04 7.75 7.74 3dkrA1 TRP 213 H 0.00 0.25 0.17 -0.55 7.97 7.84 3dkrA1 TRP 213 HA -0.23 0.23 0.87 -0.75 4.62 4.73 3dkrA1 TRP 213 HB2 0.08 0.05 -0.01 -0.04 3.23 3.31 3dkrA1 TRP 213 HB3 -0.03 -0.02 0.09 -0.04 3.23 3.23 3dkrA1 TRP 213 HD1 0.03 -0.12 -0.17 -0.04 7.22 6.92 3dkrA1 TRP 213 HE1 0.07 0.07 0.01 -0.04 10.20 10.31 3dkrA1 TRP 213 HE3 -0.11 0.02 -0.12 -0.04 7.59 7.34 3dkrA1 TRP 213 HZ2 0.11 0.03 -0.01 -0.04 7.44 7.54 3dkrA1 TRP 213 HZ3 -0.20 0.03 -0.08 -0.04 7.13 6.84 3dkrA1 TRP 213 HH2 0.14 -0.16 -0.25 -0.04 7.19 6.88 3dkrA1 TYR 214 H -0.53 0.66 0.20 -0.55 8.29 8.07 3dkrA1 TYR 214 HA -0.03 0.16 0.75 -0.75 4.56 4.68 3dkrA1 TYR 214 HB2 -0.24 -0.03 0.09 -0.04 3.06 2.84 3dkrA1 TYR 214 HB3 -0.12 -0.07 0.06 -0.04 2.98 2.80 3dkrA1 TYR 214 HD2 -0.14 -0.03 -0.15 -0.04 7.15 6.80 3dkrA1 TYR 214 HE2 -0.06 0.02 -0.18 -0.04 6.85 6.59 3dkrA1 ASP 215 H 0.09 0.29 0.10 -0.55 8.40 8.33 3dkrA1 ASP 215 HA 0.30 0.00 0.09 -0.75 4.63 4.27 3dkrA1 ASP 215 HB2 0.15 0.07 -0.04 -0.04 2.71 2.85 3dkrA1 ASP 215 HB3 0.20 0.00 0.09 -0.04 2.70 2.94 3dkrA1 ASP 216 H 0.06 0.10 0.00 -0.55 8.40 8.02 3dkrA1 ASP 216 HA 0.06 0.29 0.71 -0.75 4.63 4.94 3dkrA1 ALA 217 H -0.00 0.33 -0.15 -0.55 8.40 8.03 3dkrA1 ALA 217 HA -0.01 0.07 0.31 -0.75 4.34 3.97 3dkrA1 ALA 217 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 3dkrA1 LYS 218 H -0.01 0.07 0.14 -0.55 8.42 8.06 3dkrA1 LYS 218 HA 0.00 0.37 0.54 -0.75 4.32 4.47 3dkrA1 LYS 218 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 3dkrA1 LYS 218 HB3 0.02 -0.14 0.23 -0.04 1.79 1.86 3dkrA1 LYS 218 HG2 0.01 0.18 0.08 -0.04 1.46 1.68 3dkrA1 LYS 218 HG3 0.00 -0.00 0.11 -0.04 1.46 1.53 3dkrA1 HIS 219 H 0.10 0.13 0.17 -0.55 8.41 8.27 3dkrA1 HIS 219 HA -0.06 0.08 0.19 -0.75 4.63 4.09 3dkrA1 HIS 219 HB2 -0.01 -0.15 0.22 -0.04 3.26 3.29 3dkrA1 HIS 219 HB3 -0.02 0.04 0.20 -0.04 3.20 3.38 3dkrA1 HIS 219 HD2 -0.01 0.05 -0.05 -0.04 6.97 6.91 3dkrA1 HIS 219 HE1 0.01 0.08 0.02 -0.04 7.75 7.82 3dkrA1 VAL 220 H -0.01 0.11 -0.13 -0.55 8.24 7.66 3dkrA1 VAL 220 HA -0.27 0.11 0.40 -0.75 4.13 3.62 3dkrA1 VAL 220 HB -0.06 0.03 0.21 -0.04 2.12 2.26 3dkrA1 VAL 220 HG13 -0.10 -0.01 0.04 -0.04 0.97 0.85 3dkrA1 VAL 220 HG23 0.09 0.01 0.03 -0.04 0.95 1.03 3dkrA1 ILE 221 H -0.25 0.54 0.32 -0.55 8.25 8.31 3dkrA1 ILE 221 HA -0.17 -0.06 0.22 -0.75 4.18 3.42 3dkrA1 ILE 221 HB -0.46 -0.01 -0.01 -0.04 1.89 1.36 3dkrA1 ILE 221 HG12 -0.24 0.15 0.16 -0.04 1.49 1.53 3dkrA1 ILE 221 HG13 -0.35 -0.03 -0.13 -0.04 1.21 0.66 3dkrA1 ILE 221 HG23 -0.20 0.02 -0.05 -0.04 0.93 0.66 3dkrA1 ILE 221 HD13 -0.41 0.00 -0.13 -0.04 0.88 0.30 3dkrA1 THR 222 H -0.19 0.03 -0.36 -0.55 8.28 7.21 3dkrA1 THR 222 HA -0.22 0.15 0.57 -0.75 4.39 4.13 3dkrA1 THR 222 HB -0.15 0.03 0.12 -0.04 4.32 4.28 3dkrA1 THR 222 HG23 -0.20 -0.01 -0.08 -0.04 1.22 0.89 3dkrA1 VAL 223 H -0.13 0.24 -0.17 -0.55 8.24 7.62 3dkrA1 VAL 223 HA -0.28 0.21 0.94 -0.75 4.13 4.24 3dkrA1 VAL 223 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 3dkrA1 VAL 223 HG13 -0.22 0.00 -0.06 -0.04 0.97 0.65 3dkrA1 VAL 223 HG23 -0.36 -0.02 -0.11 -0.04 0.95 0.42 3dkrA1 ASN 224 H -0.05 0.20 0.13 -0.55 8.53 8.26 3dkrA1 ASN 224 HA 0.04 0.24 0.51 -0.75 4.76 4.78 3dkrA1 ASN 224 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 3dkrA1 ASN 224 HB3 -0.03 0.04 0.05 -0.04 2.79 2.81 3dkrA1 ASN 224 HD21 -0.08 0.38 -0.39 -0.04 7.03 6.89 3dkrA1 ASN 224 HD22 -0.04 -0.10 -0.25 -0.04 7.74 7.30 3dkrA1 SER 225 H 0.01 0.15 0.13 -0.55 8.46 8.20 3dkrA1 SER 225 HA -0.01 0.16 0.24 -0.75 4.49 4.13 3dkrA1 SER 225 HB2 -0.01 0.06 0.10 -0.04 3.95 4.07 3dkrA1 SER 225 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 3dkrA1 ALA 226 H -0.05 -0.01 -0.53 -0.55 8.40 7.26 3dkrA1 ALA 226 HA -0.04 0.11 0.53 -0.75 4.34 4.18 3dkrA1 ALA 226 HB3 -0.18 -0.01 0.03 -0.04 1.41 1.20 3dkrA1 HIS 227 H -0.06 0.52 -0.37 -0.55 8.41 7.96 3dkrA1 HIS 227 HA -0.27 0.11 0.12 -0.75 4.63 3.84 3dkrA1 HIS 227 HB2 -0.11 0.00 -0.08 -0.04 3.26 3.03 3dkrA1 HIS 227 HB3 -0.09 0.01 -0.37 -0.04 3.20 2.71 3dkrA1 HIS 227 HD2 -0.14 0.25 -0.21 -0.04 6.97 6.81 3dkrA1 HIS 227 HE1 -0.60 0.02 -0.08 -0.04 7.75 7.04 3dkrA1 HIS 228 H -0.70 0.18 -0.18 -0.55 8.41 7.17 3dkrA1 HIS 228 HA -0.25 0.11 0.45 -0.75 4.63 4.19 3dkrA1 HIS 228 HB2 -0.25 0.00 0.07 -0.04 3.26 3.04 3dkrA1 HIS 228 HB3 -0.17 0.05 -0.03 -0.04 3.20 3.01 3dkrA1 HIS 228 HD2 -0.18 0.02 -0.04 -0.04 6.97 6.72 3dkrA1 HIS 228 HE1 -0.14 0.01 -0.02 -0.04 7.75 7.55 3dkrA1 ALA 229 H -0.05 0.15 -0.21 -0.55 8.40 7.74 3dkrA1 ALA 229 HA 0.02 0.08 0.42 -0.75 4.34 4.11 3dkrA1 ALA 229 HB3 0.13 0.03 0.06 -0.04 1.41 1.58 3dkrA1 LEU 230 H -0.22 0.52 -0.16 -0.55 8.37 7.96 3dkrA1 LEU 230 HA -0.14 0.02 0.33 -0.75 4.35 3.80 3dkrA1 LEU 230 HB2 -0.78 -0.05 -0.05 -0.04 1.64 0.72 3dkrA1 LEU 230 HB3 -0.39 0.12 0.02 -0.04 1.64 1.35 3dkrA1 LEU 230 HG -0.67 0.03 -0.36 -0.04 1.64 0.59 3dkrA1 LEU 230 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.46 3dkrA1 LEU 230 HD23 -0.89 -0.03 -0.23 -0.04 0.89 -0.30 3dkrA1 GLU 231 H -0.16 0.60 -0.18 -0.55 8.60 8.31 3dkrA1 GLU 231 HA -0.22 -0.02 0.34 -0.75 4.29 3.64 3dkrA1 GLU 231 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 3dkrA1 GLU 231 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.89 3dkrA1 GLU 231 HG2 -0.05 -0.05 -0.00 -0.04 2.34 2.20 3dkrA1 GLU 231 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 3dkrA1 GLU 232 H -0.05 0.55 -0.15 -0.55 8.60 8.40 3dkrA1 GLU 232 HA -0.03 0.03 0.39 -0.75 4.29 3.93 3dkrA1 GLU 232 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 3dkrA1 GLU 232 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 3dkrA1 ASP 233 H -0.06 0.53 -0.23 -0.55 8.40 8.09 3dkrA1 ASP 233 HA -0.01 0.02 0.34 -0.75 4.63 4.22 3dkrA1 ASP 233 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 3dkrA1 ASP 233 HB3 -0.36 -0.03 -0.07 -0.04 2.70 2.20 3dkrA1 VAL 234 H -0.28 0.67 -0.11 -0.55 8.24 7.98 3dkrA1 VAL 234 HA -0.67 0.01 0.35 -0.75 4.13 3.07 3dkrA1 VAL 234 HB -0.45 0.08 0.05 -0.04 2.12 1.77 3dkrA1 VAL 234 HG13 -0.71 -0.01 -0.24 -0.04 0.97 -0.03 3dkrA1 VAL 234 HG23 -1.04 0.01 -0.11 -0.04 0.95 -0.23 3dkrA1 ILE 235 H -0.14 0.60 -0.16 -0.55 8.25 7.99 3dkrA1 ILE 235 HA -0.13 0.02 0.41 -0.75 4.18 3.72 3dkrA1 ILE 235 HB -0.02 0.08 0.11 -0.04 1.89 2.02 3dkrA1 ILE 235 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 3dkrA1 ILE 235 HG13 -0.12 0.00 -0.02 -0.04 1.21 1.03 3dkrA1 ILE 235 HG23 0.11 -0.00 -0.11 -0.04 0.93 0.89 3dkrA1 ILE 235 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.65 3dkrA1 ALA 236 H 0.02 0.60 -0.15 -0.55 8.40 8.32 3dkrA1 ALA 236 HA 0.07 0.01 0.37 -0.75 4.34 4.03 3dkrA1 ALA 236 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 3dkrA1 PHE 237 H 0.23 0.48 -0.30 -0.55 8.34 8.19 3dkrA1 PHE 237 HA 0.17 0.01 0.36 -0.75 4.62 4.40 3dkrA1 PHE 237 HB2 0.36 -0.01 0.04 -0.04 3.15 3.49 3dkrA1 PHE 237 HB3 -0.00 0.14 0.13 -0.04 3.06 3.28 3dkrA1 PHE 237 HD2 0.29 0.00 -0.15 -0.04 7.28 7.39 3dkrA1 PHE 237 HE2 0.39 -0.03 -0.28 -0.04 7.38 7.41 3dkrA1 PHE 237 HZ 0.29 0.16 -0.45 -0.04 7.32 7.28 3dkrA1 MET 238 H 0.02 0.52 -0.16 -0.55 8.47 8.30 3dkrA1 MET 238 HA -0.33 0.04 0.41 -0.75 4.52 3.88 3dkrA1 MET 238 HB2 -0.30 0.10 0.11 -0.04 2.15 2.01 3dkrA1 MET 238 HB3 -0.56 -0.04 -0.05 -0.04 2.03 1.34 3dkrA1 MET 238 HG2 -1.43 -0.03 -0.10 -0.04 2.63 1.03 3dkrA1 MET 238 HG3 -0.23 0.14 -0.04 -0.04 2.56 2.39 3dkrA1 MET 238 HE3 -0.77 0.02 -0.19 -0.04 2.10 1.13 3dkrA1 GLN 239 H 0.02 0.54 -0.20 -0.55 8.47 8.29 3dkrA1 GLN 239 HA 0.07 -0.00 0.31 -0.75 4.36 3.98 3dkrA1 GLN 239 HB2 0.06 0.08 0.12 -0.04 2.15 2.36 3dkrA1 GLN 239 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 3dkrA1 GLN 239 HG2 0.13 0.06 0.01 -0.04 2.40 2.55 3dkrA1 GLN 239 HG3 0.07 -0.07 -0.05 -0.04 2.39 2.30 3dkrA1 GLN 239 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3dkrA1 GLN 239 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 3dkrA1 GLN 240 H 0.02 0.41 -0.36 -0.55 8.47 7.99 3dkrA1 GLN 240 HA 0.04 0.01 0.53 -0.75 4.36 4.18 3dkrA1 GLN 240 HB2 -0.04 0.25 0.08 -0.04 2.15 2.40 3dkrA1 GLN 240 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3dkrA1 GLN 240 HG2 0.07 0.17 0.04 -0.04 2.40 2.64 3dkrA1 GLN 240 HG3 0.10 -0.09 -0.01 -0.04 2.39 2.34 3dkrA1 GLN 240 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 3dkrA1 GLN 240 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 3dkrA1 GLU 241 H 0.04 0.43 -0.40 -0.55 8.60 8.12 3dkrA1 GLU 241 HA 0.04 0.10 0.67 -0.75 4.29 4.35 3dkrA1 GLU 241 HB2 0.25 0.14 0.07 -0.04 2.09 2.51 3dkrA1 GLU 241 HB3 0.11 -0.09 0.10 -0.04 1.99 2.07 3dkrA1 GLU 241 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 3dkrA1 GLU 241 HG3 0.18 -0.09 -0.03 -0.04 2.34 2.36 3dkrA1 ASN 242 H 0.06 0.43 -0.31 -0.55 8.53 8.16 3dkrA1 ASN 242 HA 0.06 -0.03 0.53 -0.75 4.76 4.57 3dkrA1 ASN 242 HB2 0.04 0.15 0.09 -0.04 2.88 3.12 3dkrA1 ASN 242 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 3dkrA1 ASN 242 HD21 0.04 -0.07 0.02 -0.04 7.03 6.97 3dkrA1 ASN 242 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 3dkrA1 GLU 243 H 0.03 0.02 0.06 -0.55 8.60 8.17 3dkrA1 GLU 243 HA 0.03 0.21 0.37 -0.75 4.29 4.15 3dkrA1 GLU 243 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 3dkrA1 GLU 243 HB3 0.02 -0.01 0.07 -0.04 1.99 2.04 3dkrA1 GLU 243 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 3dkrA1 GLU 243 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32