============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 3 0.900 23.029 69.933 14.432 -99.200 -91.000 PHE 10 1.000 4.745 66.395 30.963 -99.200 -91.000 TYR 11 0.840 -2.027 70.334 33.494 -99.200 -91.000 PHE 20 1.000 7.599 75.878 26.896 -99.200 -91.000 PHE 22 1.000 12.162 75.823 22.882 -99.200 -91.000 PHE 24 1.000 21.543 71.095 18.985 -99.200 -91.000 PHE 30 1.000 14.351 77.194 27.233 -99.200 -91.000 HIS 31 0.900 13.282 72.603 33.694 -99.200 -91.000 TRP 41 1.040 18.916 79.572 30.508 -99.200 -91.000 TRP6 41 1.020 18.590 79.364 28.207 -99.200 -91.000 PHE 46 1.000 23.357 74.828 27.464 -99.200 -91.000 PHE 49 1.000 27.118 81.980 25.615 -99.200 -91.000 PHE 52 1.000 10.614 80.509 26.683 -99.200 -91.000 TYR 77 0.840 -14.540 61.034 30.603 -99.200 -91.000 PHE 106 1.000 18.652 56.239 29.578 -99.200 -91.000 PHE 110 1.000 9.755 57.478 32.592 -99.200 -91.000 TRP 119 1.040 21.269 58.661 43.029 -99.200 -91.000 TRP6 119 1.020 22.331 57.009 41.788 -99.200 -91.000 PHE 135 1.000 9.176 63.029 34.337 -99.200 -91.000 HIS 141 0.900 4.387 60.310 19.949 -99.200 -91.000 PHE 143 1.000 6.723 61.760 28.765 -99.200 -91.000 PHE 146 1.000 19.958 60.610 30.942 -99.200 -91.000 HIS 147 0.900 16.546 61.170 39.190 -99.200 -91.000 TYR 148 0.840 23.067 63.271 35.246 -99.200 -91.000 PHE 151 1.000 30.856 56.710 42.324 -99.200 -91.000 TYR 159 0.840 27.640 54.332 45.849 -99.200 -91.000 HIS 165 0.900 6.094 54.337 35.506 -99.200 -91.000 TRP 166 1.040 1.575 55.476 39.777 -99.200 -91.000 TRP6 166 1.020 1.208 57.639 38.907 -99.200 -91.000 HIS 175 0.900 24.472 46.179 43.903 -99.200 -91.000 TRP 176 1.040 28.703 51.007 39.588 -99.200 -91.000 TRP6 176 1.020 30.410 51.761 41.040 -99.200 -91.000 PHE 178 1.000 37.124 49.425 42.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlhA1 GLU 3 HA -0.02 -0.03 0.16 -0.75 4.29 3.64 1dlhA1 GLU 3 HB2 -0.02 -0.25 0.15 -0.04 2.09 1.93 1dlhA1 GLU 3 HB3 -0.02 0.02 0.06 -0.04 1.99 2.02 1dlhA1 GLU 3 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 1dlhA1 GLU 3 HG3 -0.06 0.02 -0.31 -0.04 2.34 1.95 1dlhA1 GLU 4 H -0.03 -0.01 0.15 -0.55 8.60 8.17 1dlhA1 GLU 4 HA -0.19 0.31 1.14 -0.75 4.29 4.79 1dlhA1 GLU 4 HB2 0.04 -0.05 0.01 -0.04 2.09 2.04 1dlhA1 GLU 4 HB3 0.02 -0.01 -0.12 -0.04 1.99 1.84 1dlhA1 GLU 4 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 1dlhA1 GLU 4 HG3 -0.05 0.14 -0.15 -0.04 2.34 2.24 1dlhA1 HIS 5 H 0.01 0.21 0.25 -0.55 8.41 8.34 1dlhA1 HIS 5 HA -0.23 0.15 0.59 -0.75 4.63 4.39 1dlhA1 HIS 5 HB2 0.05 -0.04 -0.06 -0.04 3.26 3.17 1dlhA1 HIS 5 HB3 -0.21 -0.02 0.04 -0.04 3.20 2.97 1dlhA1 HIS 5 HD2 0.05 -0.08 -0.21 -0.04 6.97 6.69 1dlhA1 HIS 5 HE1 0.15 -0.01 -0.00 -0.04 7.75 7.84 1dlhA1 VAL 6 H -0.21 0.20 0.22 -0.55 8.24 7.90 1dlhA1 VAL 6 HA 0.01 0.22 0.89 -0.75 4.13 4.49 1dlhA1 VAL 6 HB -0.08 -0.12 0.02 -0.04 2.12 1.89 1dlhA1 VAL 6 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1dlhA1 VAL 6 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.68 1dlhA1 ILE 7 H 0.05 0.30 0.21 -0.55 8.25 8.26 1dlhA1 ILE 7 HA 0.15 0.36 0.99 -0.75 4.18 4.93 1dlhA1 ILE 7 HB 0.13 -0.01 0.14 -0.04 1.89 2.11 1dlhA1 ILE 7 HG12 0.49 0.06 -0.03 -0.04 1.49 1.96 1dlhA1 ILE 7 HG13 0.24 -0.07 -0.25 -0.04 1.21 1.09 1dlhA1 ILE 7 HG23 0.24 0.00 0.00 -0.04 0.93 1.14 1dlhA1 ILE 7 HD13 0.17 0.01 -0.03 -0.04 0.88 0.98 1dlhA1 ILE 8 H -0.04 0.47 0.32 -0.55 8.25 8.45 1dlhA1 ILE 8 HA -0.15 0.18 0.79 -0.75 4.18 4.25 1dlhA1 ILE 8 HB -0.09 -0.06 -0.02 -0.04 1.89 1.68 1dlhA1 ILE 8 HG12 -0.06 0.12 -0.09 -0.04 1.49 1.42 1dlhA1 ILE 8 HG13 -0.05 -0.13 -0.60 -0.04 1.21 0.40 1dlhA1 ILE 8 HG23 -0.11 0.01 -0.28 -0.04 0.93 0.51 1dlhA1 ILE 8 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.64 1dlhA1 GLN 9 H -0.33 0.27 0.06 -0.55 8.47 7.92 1dlhA1 GLN 9 HA -1.08 0.30 0.91 -0.75 4.36 3.74 1dlhA1 GLN 9 HB2 -0.93 -0.04 0.05 -0.04 2.15 1.19 1dlhA1 GLN 9 HB3 -0.36 0.00 0.23 -0.04 2.02 1.85 1dlhA1 GLN 9 HG2 -0.55 0.03 -0.15 -0.04 2.40 1.69 1dlhA1 GLN 9 HG3 -0.70 -0.03 -0.03 -0.04 2.39 1.59 1dlhA1 GLN 9 HE21 0.21 0.00 -0.04 -0.04 6.97 7.10 1dlhA1 GLN 9 HE22 0.17 0.01 -0.08 -0.04 7.69 7.74 1dlhA1 ALA 10 H -0.39 0.47 0.17 -0.55 8.40 8.10 1dlhA1 ALA 10 HA -0.12 0.20 1.00 -0.75 4.34 4.67 1dlhA1 ALA 10 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1dlhA1 GLU 11 H -0.02 0.39 0.24 -0.55 8.60 8.67 1dlhA1 GLU 11 HA -0.12 0.28 0.74 -0.75 4.29 4.44 1dlhA1 GLU 11 HB2 0.10 0.03 0.06 -0.04 2.09 2.23 1dlhA1 GLU 11 HB3 -0.07 -0.11 0.15 -0.04 1.99 1.91 1dlhA1 GLU 11 HG2 -0.09 -0.04 -0.21 -0.04 2.34 1.97 1dlhA1 GLU 11 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 1dlhA1 PHE 12 H -0.21 0.46 0.40 -0.55 8.34 8.44 1dlhA1 PHE 12 HA 0.09 0.12 0.69 -0.75 4.62 4.77 1dlhA1 PHE 12 HB2 0.08 0.07 0.05 -0.04 3.15 3.31 1dlhA1 PHE 12 HB3 0.11 0.05 -0.35 -0.04 3.06 2.84 1dlhA1 PHE 12 HD2 0.01 0.04 -0.47 -0.04 7.28 6.82 1dlhA1 PHE 12 HE2 -0.18 0.05 -0.17 -0.04 7.38 7.04 1dlhA1 PHE 12 HZ -0.30 0.04 -0.12 -0.04 7.32 6.90 1dlhA1 TYR 13 H 0.37 0.32 0.20 -0.55 8.29 8.63 1dlhA1 TYR 13 HA 0.17 0.24 0.90 -0.75 4.56 5.12 1dlhA1 TYR 13 HB2 0.08 -0.07 -0.26 -0.04 3.06 2.77 1dlhA1 TYR 13 HB3 0.09 0.04 -0.15 -0.04 2.98 2.91 1dlhA1 TYR 13 HD2 0.04 -0.04 -0.21 -0.04 7.15 6.90 1dlhA1 TYR 13 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.72 1dlhA1 LEU 14 H -0.41 0.64 0.22 -0.55 8.37 8.27 1dlhA1 LEU 14 HA 0.01 0.21 1.00 -0.75 4.35 4.81 1dlhA1 LEU 14 HB2 -0.10 0.04 -0.07 -0.04 1.64 1.47 1dlhA1 LEU 14 HB3 -0.05 0.05 0.06 -0.04 1.64 1.66 1dlhA1 LEU 14 HG -0.01 -0.12 -0.34 -0.04 1.64 1.12 1dlhA1 LEU 14 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1dlhA1 LEU 14 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 1dlhA1 ASN 15 H 0.01 0.34 0.17 -0.55 8.53 8.51 1dlhA1 ASN 15 HA -0.00 -0.08 0.48 -0.75 4.76 4.41 1dlhA1 ASN 15 HB2 0.06 0.04 0.01 -0.04 2.88 2.95 1dlhA1 ASN 15 HB3 0.04 0.06 -0.01 -0.04 2.79 2.85 1dlhA1 ASN 15 HD21 0.30 0.02 -0.00 -0.04 7.03 7.31 1dlhA1 ASN 15 HD22 0.09 0.09 0.09 -0.04 7.74 7.97 1dlhA1 PRO 16 HA 0.02 0.09 0.36 -0.51 4.44 4.41 1dlhA1 PRO 16 HB2 -0.03 0.04 0.02 -0.04 2.28 2.28 1dlhA1 PRO 16 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1dlhA1 PRO 16 HG2 -0.07 0.06 0.10 -0.04 2.03 2.07 1dlhA1 PRO 16 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1dlhA1 PRO 16 HD2 -0.08 0.02 0.15 -0.04 3.68 3.72 1dlhA1 PRO 16 HD3 -0.06 0.24 0.63 -0.04 3.65 4.42 1dlhA1 ASP 17 H 0.01 0.17 -0.16 -0.55 8.40 7.88 1dlhA1 ASP 17 HA 0.04 0.05 0.21 -0.75 4.63 4.17 1dlhA1 ASP 17 HB2 -0.01 -0.03 -0.15 -0.04 2.71 2.48 1dlhA1 ASP 17 HB3 0.04 0.02 -0.03 -0.04 2.70 2.69 1dlhA1 GLN 18 H -0.08 0.08 -0.20 -0.55 8.47 7.72 1dlhA1 GLN 18 HA -0.13 -0.03 0.35 -0.75 4.36 3.79 1dlhA1 GLN 18 HB2 0.04 0.17 -0.30 -0.04 2.15 2.02 1dlhA1 GLN 18 HB3 0.12 -0.09 0.30 -0.04 2.02 2.31 1dlhA1 GLN 18 HG2 0.23 -0.06 0.07 -0.04 2.40 2.60 1dlhA1 GLN 18 HG3 0.09 0.14 0.05 -0.04 2.39 2.63 1dlhA1 GLN 18 HE21 0.05 -0.05 0.00 -0.04 6.97 6.93 1dlhA1 GLN 18 HE22 0.05 0.07 -0.01 -0.04 7.69 7.77 1dlhA1 SER 19 H -0.30 0.20 -0.11 -0.55 8.46 7.71 1dlhA1 SER 19 HA -0.11 0.21 1.06 -0.75 4.49 4.90 1dlhA1 SER 19 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1dlhA1 SER 19 HB3 -0.02 0.06 -0.11 -0.04 3.93 3.82 1dlhA1 GLY 20 H -0.03 0.23 0.27 -0.55 8.43 8.36 1dlhA1 GLY 20 HA2 -0.20 0.30 1.17 -0.51 4.01 4.77 1dlhA1 GLY 20 HA3 0.14 -0.01 0.37 -0.51 4.01 3.99 1dlhA1 GLU 21 H -0.81 0.48 0.41 -0.55 8.60 8.13 1dlhA1 GLU 21 HA -0.14 0.13 0.94 -0.75 4.29 4.46 1dlhA1 GLU 21 HB2 -0.36 0.05 -0.10 -0.04 2.09 1.64 1dlhA1 GLU 21 HB3 -1.62 0.01 0.00 -0.04 1.99 0.34 1dlhA1 GLU 21 HG2 -0.14 0.02 -0.39 -0.04 2.34 1.79 1dlhA1 GLU 21 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.23 1dlhA1 PHE 22 H 0.10 0.27 0.24 -0.55 8.34 8.40 1dlhA1 PHE 22 HA -0.05 0.23 1.00 -0.75 4.62 5.04 1dlhA1 PHE 22 HB2 0.01 0.06 -0.12 -0.04 3.15 3.05 1dlhA1 PHE 22 HB3 0.04 -0.10 0.14 -0.04 3.06 3.10 1dlhA1 PHE 22 HD2 0.02 -0.05 -0.16 -0.04 7.28 7.05 1dlhA1 PHE 22 HE2 -0.10 0.00 -0.15 -0.04 7.38 7.09 1dlhA1 PHE 22 HZ 0.28 0.01 -0.12 -0.04 7.32 7.45 1dlhA1 MET 23 H -0.66 0.68 0.37 -0.55 8.47 8.31 1dlhA1 MET 23 HA -0.25 0.03 0.81 -0.75 4.52 4.35 1dlhA1 MET 23 HB2 -0.12 0.09 0.23 -0.04 2.15 2.32 1dlhA1 MET 23 HB3 -0.03 -0.04 -0.09 -0.04 2.03 1.82 1dlhA1 MET 23 HG2 -0.02 0.05 -0.13 -0.04 2.63 2.49 1dlhA1 MET 23 HG3 -0.17 0.18 0.06 -0.04 2.56 2.59 1dlhA1 MET 23 HE3 0.00 0.02 -0.13 -0.04 2.10 1.95 1dlhA1 PHE 24 H -0.44 0.52 0.44 -0.55 8.34 8.31 1dlhA1 PHE 24 HA -0.34 0.42 1.14 -0.75 4.62 5.09 1dlhA1 PHE 24 HB2 -1.12 -0.09 0.10 -0.04 3.15 2.00 1dlhA1 PHE 24 HB3 -0.28 0.02 0.00 -0.04 3.06 2.76 1dlhA1 PHE 24 HD2 -0.40 -0.06 -0.24 -0.04 7.28 6.54 1dlhA1 PHE 24 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.32 1dlhA1 PHE 24 HZ 0.17 0.01 -0.06 -0.04 7.32 7.40 1dlhA1 ASP 25 H -0.05 0.42 0.38 -0.55 8.40 8.60 1dlhA1 ASP 25 HA 0.06 0.20 0.84 -0.75 4.63 4.98 1dlhA1 ASP 25 HB2 -0.02 0.05 -0.28 -0.04 2.71 2.42 1dlhA1 ASP 25 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.61 1dlhA1 PHE 26 H 0.21 0.85 0.20 -0.55 8.34 9.05 1dlhA1 PHE 26 HA 0.03 0.26 1.10 -0.75 4.62 5.26 1dlhA1 PHE 26 HB2 0.02 -0.05 0.05 -0.04 3.15 3.12 1dlhA1 PHE 26 HB3 0.01 0.05 0.17 -0.04 3.06 3.25 1dlhA1 PHE 26 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.22 1dlhA1 PHE 26 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1dlhA1 PHE 26 HZ -0.20 0.02 -0.02 -0.04 7.32 7.08 1dlhA1 ASP 27 H -0.28 0.58 0.22 -0.55 8.40 8.37 1dlhA1 ASP 27 HA -0.22 0.00 0.38 -0.75 4.63 4.04 1dlhA1 ASP 27 HB2 -0.47 0.08 -0.17 -0.04 2.71 2.11 1dlhA1 ASP 27 HB3 -0.21 0.05 0.24 -0.04 2.70 2.74 1dlhA1 GLY 28 H -0.04 0.03 -0.30 -0.55 8.43 7.58 1dlhA1 GLY 28 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 1dlhA1 GLY 28 HA3 0.00 0.12 0.22 -0.51 4.01 3.84 1dlhA1 ASP 29 H 0.07 0.58 -0.42 -0.55 8.40 8.08 1dlhA1 ASP 29 HA 0.04 0.10 0.80 -0.75 4.63 4.82 1dlhA1 ASP 29 HB2 0.18 0.08 0.10 -0.04 2.71 3.03 1dlhA1 ASP 29 HB3 0.13 0.01 -0.03 -0.04 2.70 2.77 1dlhA1 GLU 30 H 0.07 0.13 0.13 -0.55 8.60 8.38 1dlhA1 GLU 30 HA 0.06 0.12 0.56 -0.75 4.29 4.26 1dlhA1 GLU 30 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 1dlhA1 GLU 30 HB3 0.07 -0.01 0.14 -0.04 1.99 2.15 1dlhA1 GLU 30 HG2 0.13 -0.05 -0.49 -0.04 2.34 1.88 1dlhA1 GLU 30 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 1dlhA1 ILE 31 H 0.02 0.69 0.33 -0.55 8.25 8.74 1dlhA1 ILE 31 HA 0.27 0.17 0.75 -0.75 4.18 4.61 1dlhA1 ILE 31 HB -0.07 -0.07 0.02 -0.04 1.89 1.72 1dlhA1 ILE 31 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1dlhA1 ILE 31 HG13 0.12 -0.04 -0.25 -0.04 1.21 1.00 1dlhA1 ILE 31 HG23 0.28 -0.01 -0.15 -0.04 0.93 1.01 1dlhA1 ILE 31 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 1dlhA1 PHE 32 H -0.30 0.29 0.32 -0.55 8.34 8.10 1dlhA1 PHE 32 HA -0.07 0.24 0.35 -0.75 4.62 4.39 1dlhA1 PHE 32 HB2 -0.87 0.02 -0.23 -0.04 3.15 2.03 1dlhA1 PHE 32 HB3 -1.06 0.09 -0.08 -0.04 3.06 1.97 1dlhA1 PHE 32 HD2 -0.47 0.02 -0.38 -0.04 7.28 6.41 1dlhA1 PHE 32 HE2 -0.67 0.00 -0.20 -0.04 7.38 6.48 1dlhA1 PHE 32 HZ -1.36 0.01 -0.15 -0.04 7.32 5.79 1dlhA1 HIS 33 H 0.01 0.57 0.30 -0.55 8.41 8.74 1dlhA1 HIS 33 HA -0.02 0.11 0.71 -0.75 4.63 4.68 1dlhA1 HIS 33 HB2 0.02 0.19 0.27 -0.04 3.26 3.70 1dlhA1 HIS 33 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.14 1dlhA1 HIS 33 HD2 0.05 0.06 -0.16 -0.04 6.97 6.88 1dlhA1 HIS 33 HE1 0.03 0.07 -0.03 -0.04 7.75 7.78 1dlhA1 VAL 34 H 0.27 0.47 0.25 -0.55 8.24 8.68 1dlhA1 VAL 34 HA -0.02 0.06 0.66 -0.75 4.13 4.08 1dlhA1 VAL 34 HB 0.20 0.02 0.09 -0.04 2.12 2.38 1dlhA1 VAL 34 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 1dlhA1 VAL 34 HG23 0.23 -0.03 -0.18 -0.04 0.95 0.93 1dlhA1 ASP 35 H -0.07 0.74 0.28 -0.55 8.40 8.80 1dlhA1 ASP 35 HA 0.07 0.10 0.65 -0.75 4.63 4.70 1dlhA1 ASP 35 HB2 -0.03 0.15 0.19 -0.04 2.71 2.98 1dlhA1 ASP 35 HB3 0.00 -0.11 0.24 -0.04 2.70 2.79 1dlhA1 MET 36 H 0.09 0.27 0.29 -0.55 8.47 8.57 1dlhA1 MET 36 HA 0.05 0.04 0.28 -0.75 4.52 4.14 1dlhA1 MET 36 HB2 0.07 -0.04 0.17 -0.04 2.15 2.31 1dlhA1 MET 36 HB3 0.07 0.06 0.05 -0.04 2.03 2.17 1dlhA1 MET 36 HG2 0.09 0.02 0.22 -0.04 2.63 2.92 1dlhA1 MET 36 HG3 0.06 0.15 0.16 -0.04 2.56 2.90 1dlhA1 MET 36 HE3 0.11 -0.03 -0.11 -0.04 2.10 2.04 1dlhA1 ALA 37 H 0.06 0.01 -0.14 -0.55 8.40 7.77 1dlhA1 ALA 37 HA 0.04 0.17 0.54 -0.75 4.34 4.34 1dlhA1 ALA 37 HB3 0.05 -0.00 0.09 -0.04 1.41 1.50 1dlhA1 LYS 38 H 0.04 0.02 -0.01 -0.55 8.42 7.91 1dlhA1 LYS 38 HA 0.02 0.12 0.42 -0.75 4.32 4.13 1dlhA1 LYS 38 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1dlhA1 LYS 38 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1dlhA1 LYS 38 HG2 0.03 0.05 0.03 -0.04 1.46 1.52 1dlhA1 LYS 38 HG3 0.03 -0.07 0.05 -0.04 1.46 1.44 1dlhA1 LYS 38 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1dlhA1 LYS 38 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1dlhA1 LYS 38 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1dlhA1 LYS 38 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1dlhA1 LYS 39 H 0.03 0.21 -0.68 -0.55 8.42 7.42 1dlhA1 LYS 39 HA 0.02 0.03 0.20 -0.75 4.32 3.82 1dlhA1 LYS 39 HB2 0.01 0.17 -0.14 -0.04 1.87 1.86 1dlhA1 LYS 39 HB3 0.00 -0.15 0.08 -0.04 1.79 1.68 1dlhA1 LYS 39 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1dlhA1 LYS 39 HG3 0.02 0.26 -0.27 -0.04 1.46 1.43 1dlhA1 LYS 39 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1dlhA1 LYS 39 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.52 1dlhA1 LYS 39 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 1dlhA1 LYS 39 HE3 0.02 -0.06 0.04 -0.04 2.99 2.94 1dlhA1 GLU 40 H 0.00 0.19 0.05 -0.55 8.60 8.30 1dlhA1 GLU 40 HA 0.00 0.07 0.80 -0.75 4.29 4.41 1dlhA1 GLU 40 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 1dlhA1 GLU 40 HB3 0.01 0.21 -0.29 -0.04 1.99 1.89 1dlhA1 GLU 40 HG2 0.01 -0.05 -0.24 -0.04 2.34 2.01 1dlhA1 GLU 40 HG3 -0.01 -0.16 0.05 -0.04 2.34 2.18 1dlhA1 THR 41 H -0.00 0.13 0.18 -0.55 8.28 8.04 1dlhA1 THR 41 HA -0.08 0.05 0.58 -0.75 4.39 4.18 1dlhA1 THR 41 HB -0.28 -0.00 -0.14 -0.04 4.32 3.85 1dlhA1 THR 41 HG23 0.14 -0.03 -0.06 -0.04 1.22 1.24 1dlhA1 VAL 42 H -0.28 0.85 0.43 -0.55 8.24 8.69 1dlhA1 VAL 42 HA -0.06 0.15 1.00 -0.75 4.13 4.48 1dlhA1 VAL 42 HB -0.46 -0.03 0.23 -0.04 2.12 1.82 1dlhA1 VAL 42 HG13 0.05 0.05 -0.01 -0.04 0.97 1.02 1dlhA1 VAL 42 HG23 -0.14 0.01 -0.00 -0.04 0.95 0.77 1dlhA1 TRP 43 H 0.09 0.15 0.12 -0.55 7.97 7.79 1dlhA1 TRP 43 HA 0.29 0.09 0.57 -0.75 4.62 4.82 1dlhA1 TRP 43 HB2 0.07 -0.03 0.02 -0.04 3.23 3.24 1dlhA1 TRP 43 HB3 0.19 0.04 0.05 -0.04 3.23 3.47 1dlhA1 TRP 43 HD1 0.02 0.04 0.08 -0.04 7.22 7.32 1dlhA1 TRP 43 HE1 -0.07 -0.00 0.01 -0.04 10.20 10.10 1dlhA1 TRP 43 HE3 0.43 0.08 -0.01 -0.04 7.59 8.05 1dlhA1 TRP 43 HZ2 -0.23 -0.16 -0.37 -0.04 7.44 6.64 1dlhA1 TRP 43 HZ3 0.11 -0.02 -0.14 -0.04 7.13 7.05 1dlhA1 TRP 43 HH2 -0.16 0.01 -0.28 -0.04 7.19 6.72 1dlhA1 ARG 44 H 0.44 0.49 0.17 -0.55 8.46 9.00 1dlhA1 ARG 44 HA 0.09 0.12 0.61 -0.75 4.34 4.41 1dlhA1 ARG 44 HB2 0.17 -0.11 -0.19 -0.04 1.90 1.73 1dlhA1 ARG 44 HB3 0.30 0.14 0.04 -0.04 1.80 2.24 1dlhA1 ARG 44 HG2 0.10 0.02 0.02 -0.04 1.67 1.76 1dlhA1 ARG 44 HG3 -0.00 -0.04 -0.17 -0.04 1.67 1.42 1dlhA1 ARG 44 HD2 -0.01 0.00 0.15 -0.04 3.22 3.32 1dlhA1 ARG 44 HD3 0.06 -0.03 0.05 -0.04 3.22 3.25 1dlhA1 LEU 45 H -0.51 0.21 0.02 -0.55 8.37 7.54 1dlhA1 LEU 45 HA -0.25 0.20 0.64 -0.75 4.35 4.19 1dlhA1 LEU 45 HB2 -1.73 -0.06 0.18 -0.04 1.64 -0.01 1dlhA1 LEU 45 HB3 -0.44 -0.02 0.11 -0.04 1.64 1.25 1dlhA1 LEU 45 HG -0.53 0.00 -0.17 -0.04 1.64 0.90 1dlhA1 LEU 45 HD13 -0.16 0.01 -0.00 -0.04 0.93 0.74 1dlhA1 LEU 45 HD23 -0.20 0.15 0.08 -0.04 0.89 0.88 1dlhA1 GLU 46 H -0.07 0.28 0.00 -0.55 8.60 8.26 1dlhA1 GLU 46 HA 0.09 0.06 0.36 -0.75 4.29 4.05 1dlhA1 GLU 46 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1dlhA1 GLU 46 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.90 1dlhA1 GLU 46 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1dlhA1 GLU 46 HG3 0.05 0.00 0.07 -0.04 2.34 2.42 1dlhA1 GLU 47 H -0.09 0.07 -0.41 -0.55 8.60 7.63 1dlhA1 GLU 47 HA 0.09 0.07 0.36 -0.75 4.29 4.06 1dlhA1 GLU 47 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 1dlhA1 GLU 47 HB3 0.13 0.06 -0.04 -0.04 1.99 2.10 1dlhA1 GLU 47 HG2 0.02 0.06 0.00 -0.04 2.34 2.39 1dlhA1 GLU 47 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1dlhA1 PHE 48 H 0.00 0.55 -0.19 -0.55 8.34 8.15 1dlhA1 PHE 48 HA -0.25 0.04 0.38 -0.75 4.62 4.04 1dlhA1 PHE 48 HB2 0.38 0.01 0.16 -0.04 3.15 3.66 1dlhA1 PHE 48 HB3 0.32 -0.03 0.07 -0.04 3.06 3.39 1dlhA1 PHE 48 HD2 0.16 0.10 0.10 -0.04 7.28 7.60 1dlhA1 PHE 48 HE2 0.03 0.10 0.07 -0.04 7.38 7.54 1dlhA1 PHE 48 HZ 0.02 0.04 0.01 -0.04 7.32 7.35 1dlhA1 GLY 49 H -0.23 0.47 -0.19 -0.55 8.43 7.93 1dlhA1 GLY 49 HA2 -1.78 0.11 0.49 -0.51 4.01 2.32 1dlhA1 GLY 49 HA3 -0.63 0.01 0.35 -0.51 4.01 3.23 1dlhA1 ARG 50 H -0.05 0.33 -0.18 -0.55 8.46 8.01 1dlhA1 ARG 50 HA -0.17 0.07 0.54 -0.75 4.34 4.02 1dlhA1 ARG 50 HB2 -0.06 0.15 0.14 -0.04 1.90 2.10 1dlhA1 ARG 50 HB3 -0.30 -0.04 0.23 -0.04 1.80 1.65 1dlhA1 ARG 50 HG2 -0.09 -0.01 -0.00 -0.04 1.67 1.52 1dlhA1 ARG 50 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 1dlhA1 ARG 50 HD2 -0.10 -0.00 0.03 -0.04 3.22 3.11 1dlhA1 ARG 50 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.08 1dlhA1 PHE 51 H -0.16 0.17 -0.80 -0.55 8.34 7.00 1dlhA1 PHE 51 HA -0.13 0.15 0.94 -0.75 4.62 4.82 1dlhA1 PHE 51 HB2 -0.24 0.07 0.03 -0.04 3.15 2.96 1dlhA1 PHE 51 HB3 -0.14 -0.06 -0.12 -0.04 3.06 2.69 1dlhA1 PHE 51 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.02 1dlhA1 PHE 51 HE2 -0.04 -0.04 -0.02 -0.04 7.38 7.24 1dlhA1 PHE 51 HZ -0.03 -0.05 -0.03 -0.04 7.32 7.16 1dlhA1 ALA 52 H -0.31 0.35 0.22 -0.55 8.40 8.11 1dlhA1 ALA 52 HA -0.05 0.15 0.87 -0.75 4.34 4.55 1dlhA1 ALA 52 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 1dlhA1 SER 53 H 0.06 0.20 0.21 -0.55 8.46 8.39 1dlhA1 SER 53 HA 0.26 0.22 0.86 -0.75 4.49 5.08 1dlhA1 SER 53 HB2 0.03 -0.06 0.08 -0.04 3.95 3.96 1dlhA1 SER 53 HB3 0.01 0.13 -0.07 -0.04 3.93 3.96 1dlhA1 PHE 54 H 0.12 0.36 0.20 -0.55 8.34 8.46 1dlhA1 PHE 54 HA -0.08 0.14 0.46 -0.75 4.62 4.38 1dlhA1 PHE 54 HB2 -0.70 0.14 -0.11 -0.04 3.15 2.43 1dlhA1 PHE 54 HB3 -0.67 -0.06 -0.08 -0.04 3.06 2.21 1dlhA1 PHE 54 HD2 -0.10 0.01 -0.20 -0.04 7.28 6.95 1dlhA1 PHE 54 HE2 0.02 -0.03 -0.17 -0.04 7.38 7.16 1dlhA1 PHE 54 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.07 1dlhA1 GLU 55 H -1.17 0.21 0.07 -0.55 8.60 7.16 1dlhA1 GLU 55 HA -0.25 0.21 0.80 -0.75 4.29 4.30 1dlhA1 GLU 55 HB2 -0.50 0.00 0.24 -0.04 2.09 1.79 1dlhA1 GLU 55 HB3 -0.25 -0.05 0.11 -0.04 1.99 1.75 1dlhA1 GLU 55 HG2 -0.15 0.07 0.02 -0.04 2.34 2.24 1dlhA1 GLU 55 HG3 -0.19 0.05 -0.05 -0.04 2.34 2.11 1dlhA1 ALA 56 H -0.07 0.32 0.14 -0.55 8.40 8.24 1dlhA1 ALA 56 HA 0.20 -0.02 0.04 -0.75 4.34 3.81 1dlhA1 ALA 56 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 1dlhA1 GLN 57 H -0.11 0.06 -0.60 -0.55 8.47 7.28 1dlhA1 GLN 57 HA -0.04 0.11 0.43 -0.75 4.36 4.10 1dlhA1 GLN 57 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 1dlhA1 GLN 57 HB3 -0.08 0.00 -0.03 -0.04 2.02 1.87 1dlhA1 GLN 57 HG2 -0.04 0.03 -0.04 -0.04 2.40 2.30 1dlhA1 GLN 57 HG3 -0.04 -0.05 -0.00 -0.04 2.39 2.26 1dlhA1 GLN 57 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.95 1dlhA1 GLN 57 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 1dlhA1 GLY 58 H -0.18 0.67 0.02 -0.55 8.43 8.39 1dlhA1 GLY 58 HA2 -0.06 0.07 0.46 -0.51 4.01 3.96 1dlhA1 GLY 58 HA3 -0.08 0.04 0.32 -0.51 4.01 3.78 1dlhA1 ALA 59 H -0.07 0.19 -0.36 -0.55 8.40 7.62 1dlhA1 ALA 59 HA -0.61 0.04 0.21 -0.75 4.34 3.22 1dlhA1 ALA 59 HB3 -0.67 0.03 -0.02 -0.04 1.41 0.70 1dlhA1 LEU 60 H -0.06 0.33 -0.12 -0.55 8.37 7.97 1dlhA1 LEU 60 HA -0.00 0.01 0.32 -0.75 4.35 3.92 1dlhA1 LEU 60 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 1dlhA1 LEU 60 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 1dlhA1 LEU 60 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1dlhA1 LEU 60 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1dlhA1 LEU 60 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 1dlhA1 ALA 61 H -0.04 0.40 -0.62 -0.55 8.40 7.60 1dlhA1 ALA 61 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1dlhA1 ALA 61 HB3 -0.02 0.07 0.17 -0.04 1.41 1.60 1dlhA1 ASN 62 H -0.01 0.48 0.11 -0.55 8.53 8.56 1dlhA1 ASN 62 HA 0.04 -0.02 0.31 -0.75 4.76 4.33 1dlhA1 ASN 62 HB2 0.05 0.08 0.16 -0.04 2.88 3.13 1dlhA1 ASN 62 HB3 0.17 -0.03 -0.08 -0.04 2.79 2.81 1dlhA1 ASN 62 HD21 0.21 -0.00 -0.02 -0.04 7.03 7.17 1dlhA1 ASN 62 HD22 0.34 -0.00 -0.05 -0.04 7.74 7.99 1dlhA1 ILE 63 H 0.02 0.63 -0.27 -0.55 8.25 8.09 1dlhA1 ILE 63 HA 0.06 0.00 0.30 -0.75 4.18 3.79 1dlhA1 ILE 63 HB 0.03 0.11 -0.01 -0.04 1.89 1.98 1dlhA1 ILE 63 HG12 0.13 -0.05 -0.09 -0.04 1.49 1.43 1dlhA1 ILE 63 HG13 0.07 -0.01 -0.23 -0.04 1.21 1.00 1dlhA1 ILE 63 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.88 1dlhA1 ILE 63 HD13 0.12 -0.01 -0.23 -0.04 0.88 0.72 1dlhA1 ALA 64 H -0.02 0.55 -0.27 -0.55 8.40 8.11 1dlhA1 ALA 64 HA -0.10 0.01 0.36 -0.75 4.34 3.85 1dlhA1 ALA 64 HB3 -0.03 0.04 0.18 -0.04 1.41 1.56 1dlhA1 VAL 65 H -0.02 0.31 -0.17 -0.55 8.24 7.82 1dlhA1 VAL 65 HA -0.03 0.01 0.31 -0.75 4.13 3.67 1dlhA1 VAL 65 HB 0.01 0.18 0.12 -0.04 2.12 2.39 1dlhA1 VAL 65 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.87 1dlhA1 VAL 65 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1dlhA1 ASP 66 H -0.01 0.43 -0.22 -0.55 8.40 8.05 1dlhA1 ASP 66 HA 0.02 -0.03 0.31 -0.75 4.63 4.17 1dlhA1 ASP 66 HB2 0.03 0.15 0.06 -0.04 2.71 2.91 1dlhA1 ASP 66 HB3 0.11 -0.07 -0.08 -0.04 2.70 2.62 1dlhA1 LYS 67 H -0.25 0.75 -0.15 -0.55 8.42 8.21 1dlhA1 LYS 67 HA -0.42 -0.03 0.42 -0.75 4.32 3.55 1dlhA1 LYS 67 HB2 -1.01 -0.01 0.07 -0.04 1.87 0.88 1dlhA1 LYS 67 HB3 -0.31 0.21 0.17 -0.04 1.79 1.82 1dlhA1 LYS 67 HG2 -0.16 -0.02 -0.13 -0.04 1.46 1.11 1dlhA1 LYS 67 HG3 -0.27 -0.06 0.03 -0.04 1.46 1.13 1dlhA1 LYS 67 HD2 -0.40 0.01 -0.01 -0.04 1.69 1.24 1dlhA1 LYS 67 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 1dlhA1 LYS 67 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1dlhA1 LYS 67 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dlhA1 ALA 68 H -0.10 0.42 -0.24 -0.55 8.40 7.93 1dlhA1 ALA 68 HA -0.04 0.00 0.41 -0.75 4.34 3.96 1dlhA1 ALA 68 HB3 -0.03 0.04 0.15 -0.04 1.41 1.53 1dlhA1 ASN 69 H -0.02 0.73 0.16 -0.55 8.53 8.85 1dlhA1 ASN 69 HA -0.01 -0.04 0.43 -0.75 4.76 4.39 1dlhA1 ASN 69 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1dlhA1 ASN 69 HB3 0.01 -0.02 0.06 -0.04 2.79 2.79 1dlhA1 ASN 69 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1dlhA1 ASN 69 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1dlhA1 LEU 70 H 0.01 0.45 -0.63 -0.55 8.37 7.65 1dlhA1 LEU 70 HA 0.02 0.00 0.31 -0.75 4.35 3.92 1dlhA1 LEU 70 HB2 0.11 0.03 0.08 -0.04 1.64 1.81 1dlhA1 LEU 70 HB3 0.08 0.18 0.15 -0.04 1.64 2.00 1dlhA1 LEU 70 HG 0.06 -0.02 -0.24 -0.04 1.64 1.40 1dlhA1 LEU 70 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1dlhA1 LEU 70 HD23 0.21 0.01 -0.13 -0.04 0.89 0.94 1dlhA1 GLU 71 H -0.00 0.50 0.02 -0.55 8.60 8.57 1dlhA1 GLU 71 HA -0.03 -0.04 0.29 -0.75 4.29 3.77 1dlhA1 GLU 71 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1dlhA1 GLU 71 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 1dlhA1 GLU 71 HG2 -0.01 0.54 0.34 -0.04 2.34 3.17 1dlhA1 GLU 71 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1dlhA1 ILE 72 H -0.02 0.47 -0.31 -0.55 8.25 7.84 1dlhA1 ILE 72 HA -0.02 0.01 0.42 -0.75 4.18 3.83 1dlhA1 ILE 72 HB -0.01 0.08 0.20 -0.04 1.89 2.12 1dlhA1 ILE 72 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 1dlhA1 ILE 72 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.18 1dlhA1 ILE 72 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1dlhA1 ILE 72 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1dlhA1 MET 73 H -0.02 0.70 0.15 -0.55 8.47 8.75 1dlhA1 MET 73 HA -0.03 -0.08 0.33 -0.75 4.52 3.98 1dlhA1 MET 73 HB2 -0.02 0.19 0.18 -0.04 2.15 2.45 1dlhA1 MET 73 HB3 -0.03 -0.02 -0.04 -0.04 2.03 1.90 1dlhA1 MET 73 HG2 -0.01 -0.02 0.11 -0.04 2.63 2.67 1dlhA1 MET 73 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 1dlhA1 MET 73 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1dlhA1 THR 74 H -0.09 0.63 -0.26 -0.55 8.28 8.01 1dlhA1 THR 74 HA -0.15 0.04 0.42 -0.75 4.39 3.95 1dlhA1 THR 74 HB -0.27 0.09 0.08 -0.04 4.32 4.18 1dlhA1 THR 74 HG23 -0.56 -0.02 -0.17 -0.04 1.22 0.44 1dlhA1 LYS 75 H -0.20 0.51 -0.01 -0.55 8.42 8.16 1dlhA1 LYS 75 HA -0.37 -0.00 0.51 -0.75 4.32 3.71 1dlhA1 LYS 75 HB2 -0.03 0.17 0.32 -0.04 1.87 2.28 1dlhA1 LYS 75 HB3 0.06 -0.08 0.11 -0.04 1.79 1.85 1dlhA1 LYS 75 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 1dlhA1 LYS 75 HG3 -0.12 0.30 0.22 -0.04 1.46 1.82 1dlhA1 LYS 75 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 1dlhA1 LYS 75 HD3 0.12 -0.06 0.04 -0.04 1.68 1.74 1dlhA1 LYS 75 HE2 0.08 -0.06 0.02 -0.04 2.99 2.99 1dlhA1 LYS 75 HE3 0.02 0.08 0.05 -0.04 2.99 3.09 1dlhA1 ARG 76 H -0.04 0.39 -0.05 -0.55 8.46 8.21 1dlhA1 ARG 76 HA 0.02 0.03 0.06 -0.75 4.34 3.70 1dlhA1 ARG 76 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1dlhA1 ARG 76 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 1dlhA1 ARG 76 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 1dlhA1 ARG 76 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.53 1dlhA1 ARG 76 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1dlhA1 ARG 76 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1dlhA1 SER 77 H -0.05 0.43 -0.43 -0.55 8.46 7.86 1dlhA1 SER 77 HA -0.00 -0.02 0.33 -0.75 4.49 4.04 1dlhA1 SER 77 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.00 1dlhA1 SER 77 HB3 -0.05 0.22 0.23 -0.04 3.93 4.30 1dlhA1 ASN 78 H 0.03 0.61 -0.30 -0.55 8.53 8.32 1dlhA1 ASN 78 HA 0.20 0.03 0.30 -0.75 4.76 4.53 1dlhA1 ASN 78 HB2 0.05 0.06 -0.25 -0.04 2.88 2.71 1dlhA1 ASN 78 HB3 0.06 0.02 0.38 -0.04 2.79 3.21 1dlhA1 ASN 78 HD21 0.02 -0.08 0.06 -0.04 7.03 7.00 1dlhA1 ASN 78 HD22 0.04 0.02 0.11 -0.04 7.74 7.86 1dlhA1 TYR 79 H -0.02 0.39 0.09 -0.55 8.29 8.20 1dlhA1 TYR 79 HA -0.00 0.02 0.24 -0.75 4.56 4.07 1dlhA1 TYR 79 HB2 -0.01 0.25 0.05 -0.04 3.06 3.31 1dlhA1 TYR 79 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.04 1dlhA1 TYR 79 HD2 -0.00 -0.05 -0.19 -0.04 7.15 6.87 1dlhA1 TYR 79 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.78 1dlhA1 THR 80 H 0.03 0.06 -0.27 -0.55 8.28 7.55 1dlhA1 THR 80 HA 0.03 0.10 0.56 -0.75 4.39 4.33 1dlhA1 THR 80 HB 0.02 -0.00 0.07 -0.04 4.32 4.36 1dlhA1 THR 80 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.07 1dlhA1 PRO 81 HA -0.00 0.07 0.60 -0.51 4.44 4.60 1dlhA1 PRO 81 HB2 -0.02 0.03 0.09 -0.04 2.28 2.35 1dlhA1 PRO 81 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1dlhA1 PRO 81 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.97 1dlhA1 PRO 81 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1dlhA1 PRO 81 HD2 0.01 0.03 0.14 -0.04 3.68 3.83 1dlhA1 PRO 81 HD3 0.03 0.27 0.31 -0.04 3.65 4.22 1dlhA1 ILE 82 H 0.00 0.07 0.12 -0.55 8.25 7.89 1dlhA1 ILE 82 HA 0.02 0.14 0.62 -0.75 4.18 4.20 1dlhA1 ILE 82 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 1dlhA1 ILE 82 HG12 0.06 0.14 -0.30 -0.04 1.49 1.35 1dlhA1 ILE 82 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 1dlhA1 ILE 82 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.80 1dlhA1 ILE 82 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 1dlhA1 THR 83 H 0.03 0.15 0.08 -0.55 8.28 7.99 1dlhA1 THR 83 HA 0.03 0.07 0.62 -0.75 4.39 4.36 1dlhA1 THR 83 HB 0.03 0.09 -0.02 -0.04 4.32 4.37 1dlhA1 THR 83 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1dlhA1 ASN 84 H 0.06 0.10 0.11 -0.55 8.53 8.25 1dlhA1 ASN 84 HA 0.19 0.23 0.58 -0.75 4.76 5.01 1dlhA1 ASN 84 HB2 0.10 0.02 0.08 -0.04 2.88 3.04 1dlhA1 ASN 84 HB3 0.18 -0.14 -0.02 -0.04 2.79 2.77 1dlhA1 ASN 84 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 1dlhA1 ASN 84 HD22 0.05 0.04 -0.04 -0.04 7.74 7.76 1dlhA1 VAL 85 H 0.24 0.76 0.39 -0.55 8.24 9.08 1dlhA1 VAL 85 HA 0.08 0.13 0.73 -0.75 4.13 4.31 1dlhA1 VAL 85 HB 0.07 -0.21 0.26 -0.04 2.12 2.20 1dlhA1 VAL 85 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 1dlhA1 VAL 85 HG23 0.04 0.07 -0.07 -0.04 0.95 0.94 1dlhA1 PRO 86 HA 0.08 -0.05 0.42 -0.51 4.44 4.37 1dlhA1 PRO 86 HB2 0.02 0.05 -0.10 -0.04 2.28 2.20 1dlhA1 PRO 86 HB3 0.12 -0.08 -0.51 -0.04 2.02 1.51 1dlhA1 PRO 86 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 1dlhA1 PRO 86 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 1dlhA1 PRO 86 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1dlhA1 PRO 86 HD3 0.08 0.22 0.07 -0.04 3.65 3.99 1dlhA1 PRO 87 HA -0.06 0.34 0.37 -0.51 4.44 4.58 1dlhA1 PRO 87 HB2 -0.29 -0.07 -0.19 -0.04 2.28 1.69 1dlhA1 PRO 87 HB3 -0.61 0.02 -0.07 -0.04 2.02 1.32 1dlhA1 PRO 87 HG2 -0.19 0.02 -0.13 -0.04 2.03 1.69 1dlhA1 PRO 87 HG3 -0.32 -0.00 -0.16 -0.04 2.03 1.51 1dlhA1 PRO 87 HD2 -0.07 0.05 0.07 -0.04 3.68 3.69 1dlhA1 PRO 87 HD3 -0.65 0.11 0.06 -0.04 3.65 3.12 1dlhA1 GLU 88 H -0.16 0.19 0.01 -0.55 8.60 8.10 1dlhA1 GLU 88 HA -0.11 0.15 0.65 -0.75 4.29 4.22 1dlhA1 GLU 88 HB2 -0.11 0.10 -0.18 -0.04 2.09 1.86 1dlhA1 GLU 88 HB3 -0.21 -0.12 0.15 -0.04 1.99 1.76 1dlhA1 GLU 88 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.18 1dlhA1 GLU 88 HG3 -0.07 0.06 -0.05 -0.04 2.34 2.25 1dlhA1 VAL 89 H -0.14 0.17 -0.04 -0.55 8.24 7.69 1dlhA1 VAL 89 HA -0.22 0.41 0.97 -0.75 4.13 4.54 1dlhA1 VAL 89 HB -0.11 -0.00 -0.00 -0.04 2.12 1.96 1dlhA1 VAL 89 HG13 -0.15 -0.01 -0.27 -0.04 0.97 0.50 1dlhA1 VAL 89 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.56 1dlhA1 THR 90 H -0.06 0.53 0.28 -0.55 8.28 8.47 1dlhA1 THR 90 HA 0.02 0.09 0.74 -0.75 4.39 4.49 1dlhA1 THR 90 HB 0.05 0.03 0.10 -0.04 4.32 4.46 1dlhA1 THR 90 HG23 -0.02 0.05 -0.40 -0.04 1.22 0.81 1dlhA1 VAL 91 H 0.09 0.19 0.12 -0.55 8.24 8.09 1dlhA1 VAL 91 HA 0.10 0.22 0.88 -0.75 4.13 4.58 1dlhA1 VAL 91 HB 0.20 0.05 -0.05 -0.04 2.12 2.28 1dlhA1 VAL 91 HG13 0.19 -0.00 -0.32 -0.04 0.97 0.80 1dlhA1 VAL 91 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 1dlhA1 LEU 92 H 0.09 0.53 0.30 -0.55 8.37 8.74 1dlhA1 LEU 92 HA 0.11 0.16 0.67 -0.75 4.35 4.54 1dlhA1 LEU 92 HB2 0.11 0.04 -0.16 -0.04 1.64 1.58 1dlhA1 LEU 92 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 1dlhA1 LEU 92 HG 0.07 0.03 0.10 -0.04 1.64 1.80 1dlhA1 LEU 92 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 1dlhA1 LEU 92 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 1dlhA1 THR 93 H 0.05 0.35 0.19 -0.55 8.28 8.32 1dlhA1 THR 93 HA -0.08 0.19 0.95 -0.75 4.39 4.69 1dlhA1 THR 93 HB 0.02 -0.05 -0.18 -0.04 4.32 4.06 1dlhA1 THR 93 HG23 0.06 -0.05 -0.10 -0.04 1.22 1.08 1dlhA1 ASN 94 H -0.01 0.44 0.28 -0.55 8.53 8.70 1dlhA1 ASN 94 HA 0.03 0.08 0.60 -0.75 4.76 4.71 1dlhA1 ASN 94 HB2 -0.01 -0.02 0.25 -0.04 2.88 3.05 1dlhA1 ASN 94 HB3 -0.02 0.06 -0.05 -0.04 2.79 2.74 1dlhA1 ASN 94 HD21 -0.05 -0.00 -0.04 -0.04 7.03 6.90 1dlhA1 ASN 94 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 1dlhA1 SER 95 H 0.00 0.23 -0.07 -0.55 8.46 8.08 1dlhA1 SER 95 HA 0.02 0.12 0.52 -0.75 4.49 4.39 1dlhA1 SER 95 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1dlhA1 SER 95 HB3 -0.02 -0.12 -0.30 -0.04 3.93 3.45 1dlhA1 PRO 96 HA 0.08 -0.03 0.35 -0.51 4.44 4.32 1dlhA1 PRO 96 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1dlhA1 PRO 96 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 1dlhA1 PRO 96 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 1dlhA1 PRO 96 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 1dlhA1 PRO 96 HD2 0.02 0.12 0.15 -0.04 3.68 3.93 1dlhA1 PRO 96 HD3 0.02 0.15 0.21 -0.04 3.65 3.99 1dlhA1 VAL 97 H 0.16 0.04 0.17 -0.55 8.24 8.06 1dlhA1 VAL 97 HA 0.10 0.23 0.65 -0.75 4.13 4.36 1dlhA1 VAL 97 HB 0.32 0.04 0.01 -0.04 2.12 2.45 1dlhA1 VAL 97 HG13 0.40 0.00 0.03 -0.04 0.97 1.37 1dlhA1 VAL 97 HG23 0.62 -0.03 -0.12 -0.04 0.95 1.37 1dlhA1 GLU 98 H 0.09 0.37 0.24 -0.55 8.60 8.75 1dlhA1 GLU 98 HA 0.20 0.10 0.78 -0.75 4.29 4.62 1dlhA1 GLU 98 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1dlhA1 GLU 98 HB3 0.05 0.03 0.03 -0.04 1.99 2.07 1dlhA1 GLU 98 HG2 0.07 -0.03 -0.03 -0.04 2.34 2.30 1dlhA1 GLU 98 HG3 0.06 0.06 -0.23 -0.04 2.34 2.19 1dlhA1 LEU 99 H 0.09 0.12 0.09 -0.55 8.37 8.11 1dlhA1 LEU 99 HA -0.08 0.02 0.35 -0.75 4.35 3.89 1dlhA1 LEU 99 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 1dlhA1 LEU 99 HB3 -0.13 0.01 0.02 -0.04 1.64 1.50 1dlhA1 LEU 99 HG -0.17 0.01 0.01 -0.04 1.64 1.44 1dlhA1 LEU 99 HD13 -0.28 0.00 -0.03 -0.04 0.93 0.58 1dlhA1 LEU 99 HD23 -1.01 -0.01 -0.23 -0.04 0.89 -0.40 1dlhA1 ARG 100 H -0.04 0.28 0.06 -0.55 8.46 8.21 1dlhA1 ARG 100 HA -0.04 0.05 0.30 -0.75 4.34 3.89 1dlhA1 ARG 100 HB2 -0.02 0.10 -0.21 -0.04 1.90 1.73 1dlhA1 ARG 100 HB3 -0.02 0.00 0.15 -0.04 1.80 1.88 1dlhA1 ARG 100 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1dlhA1 ARG 100 HG3 -0.03 0.03 0.04 -0.04 1.67 1.67 1dlhA1 ARG 100 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1dlhA1 ARG 100 HD3 -0.04 -0.07 -0.22 -0.04 3.22 2.85 1dlhA1 GLU 101 H -0.03 0.28 -1.05 -0.55 8.60 7.26 1dlhA1 GLU 101 HA -0.05 0.13 0.77 -0.75 4.29 4.39 1dlhA1 GLU 101 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1dlhA1 GLU 101 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 1dlhA1 GLU 101 HG2 -0.00 0.09 -0.09 -0.04 2.34 2.31 1dlhA1 GLU 101 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.23 1dlhA1 PRO 102 HA -0.23 0.08 0.47 -0.51 4.44 4.25 1dlhA1 PRO 102 HB2 -0.10 -0.03 0.05 -0.04 2.28 2.16 1dlhA1 PRO 102 HB3 -0.12 0.05 0.09 -0.04 2.02 2.00 1dlhA1 PRO 102 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.01 1dlhA1 PRO 102 HG3 -0.08 0.03 0.11 -0.04 2.03 2.04 1dlhA1 PRO 102 HD2 -0.06 0.04 0.19 -0.04 3.68 3.80 1dlhA1 PRO 102 HD3 -0.06 0.44 0.38 -0.04 3.65 4.37 1dlhA1 ASN 103 H -0.46 0.50 0.29 -0.55 8.53 8.31 1dlhA1 ASN 103 HA -0.20 0.16 0.75 -0.75 4.76 4.72 1dlhA1 ASN 103 HB2 -0.43 0.12 -0.12 -0.04 2.88 2.42 1dlhA1 ASN 103 HB3 -0.86 -0.07 -0.09 -0.04 2.79 1.73 1dlhA1 ASN 103 HD21 -0.01 0.79 -0.05 -0.04 7.03 7.72 1dlhA1 ASN 103 HD22 -0.06 -0.07 -0.09 -0.04 7.74 7.48 1dlhA1 VAL 104 H -0.10 0.22 0.25 -0.55 8.24 8.07 1dlhA1 VAL 104 HA -0.01 0.23 0.87 -0.75 4.13 4.46 1dlhA1 VAL 104 HB 0.01 -0.09 -0.01 -0.04 2.12 1.98 1dlhA1 VAL 104 HG13 0.06 0.01 -0.31 -0.04 0.97 0.69 1dlhA1 VAL 104 HG23 -0.07 0.01 -0.22 -0.04 0.95 0.64 1dlhA1 LEU 105 H -0.19 0.68 0.22 -0.55 8.37 8.53 1dlhA1 LEU 105 HA -0.24 0.23 0.95 -0.75 4.35 4.54 1dlhA1 LEU 105 HB2 -0.92 0.04 0.16 -0.04 1.64 0.87 1dlhA1 LEU 105 HB3 -0.34 0.02 -0.09 -0.04 1.64 1.20 1dlhA1 LEU 105 HG -1.66 -0.07 -0.15 -0.04 1.64 -0.27 1dlhA1 LEU 105 HD13 -1.32 -0.01 -0.13 -0.04 0.93 -0.57 1dlhA1 LEU 105 HD23 -1.24 0.05 -0.03 -0.04 0.89 -0.37 1dlhA1 ILE 106 H 0.03 0.30 -0.05 -0.55 8.25 7.99 1dlhA1 ILE 106 HA 0.11 0.27 0.82 -0.75 4.18 4.62 1dlhA1 ILE 106 HB 0.11 -0.07 -0.00 -0.04 1.89 1.89 1dlhA1 ILE 106 HG12 0.31 0.03 -0.23 -0.04 1.49 1.56 1dlhA1 ILE 106 HG13 0.10 -0.08 -0.26 -0.04 1.21 0.93 1dlhA1 ILE 106 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 1dlhA1 ILE 106 HD13 0.14 0.02 -0.18 -0.04 0.88 0.82 1dlhA1 CYS 107 H 0.24 0.65 0.28 -0.55 8.50 9.12 1dlhA1 CYS 107 HA 0.01 0.12 0.76 -0.75 4.58 4.72 1dlhA1 CYS 107 HB2 -0.55 0.01 -0.02 -0.04 2.97 2.38 1dlhA1 CYS 107 HB3 -0.20 -0.05 0.17 -0.04 2.97 2.85 1dlhA1 PHE 108 H 0.09 0.70 0.28 -0.55 8.34 8.86 1dlhA1 PHE 108 HA -0.48 0.17 0.92 -0.75 4.62 4.47 1dlhA1 PHE 108 HB2 -0.12 -0.03 0.04 -0.04 3.15 2.99 1dlhA1 PHE 108 HB3 -0.11 0.02 0.25 -0.04 3.06 3.18 1dlhA1 PHE 108 HD2 -0.51 0.07 0.02 -0.04 7.28 6.82 1dlhA1 PHE 108 HE2 -0.19 -0.03 -0.06 -0.04 7.38 7.06 1dlhA1 PHE 108 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1dlhA1 ILE 109 H -0.12 0.71 0.32 -0.55 8.25 8.60 1dlhA1 ILE 109 HA -0.32 0.07 0.67 -0.75 4.18 3.85 1dlhA1 ILE 109 HB -0.07 0.03 0.07 -0.04 1.89 1.87 1dlhA1 ILE 109 HG12 -0.29 -0.02 -0.27 -0.04 1.49 0.87 1dlhA1 ILE 109 HG13 -0.21 -0.02 -0.48 -0.04 1.21 0.46 1dlhA1 ILE 109 HG23 -0.34 -0.01 -0.23 -0.04 0.93 0.31 1dlhA1 ILE 109 HD13 -0.34 -0.01 -0.25 -0.04 0.88 0.24 1dlhA1 ASP 110 H -0.38 0.24 0.10 -0.55 8.40 7.81 1dlhA1 ASP 110 HA -0.20 0.20 0.96 -0.75 4.63 4.83 1dlhA1 ASP 110 HB2 -1.39 0.02 -0.10 -0.04 2.71 1.20 1dlhA1 ASP 110 HB3 -0.39 0.05 0.04 -0.04 2.70 2.37 1dlhA1 LYS 111 H -0.12 0.12 0.12 -0.55 8.42 7.98 1dlhA1 LYS 111 HA -0.13 -0.02 0.26 -0.75 4.32 3.68 1dlhA1 LYS 111 HB2 -0.06 0.15 -0.00 -0.04 1.87 1.92 1dlhA1 LYS 111 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.77 1dlhA1 LYS 111 HG2 -0.12 -0.17 -0.10 -0.04 1.46 1.03 1dlhA1 LYS 111 HG3 -0.09 0.04 -0.17 -0.04 1.46 1.21 1dlhA1 LYS 111 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.60 1dlhA1 LYS 111 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.54 1dlhA1 LYS 111 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1dlhA1 LYS 111 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1dlhA1 PHE 112 H -0.26 0.15 -0.25 -0.55 8.34 7.42 1dlhA1 PHE 112 HA -0.11 0.43 1.02 -0.75 4.62 5.21 1dlhA1 PHE 112 HB2 -0.55 0.10 -0.02 -0.04 3.15 2.64 1dlhA1 PHE 112 HB3 -0.30 -0.04 -0.34 -0.04 3.06 2.34 1dlhA1 PHE 112 HD2 -0.15 0.13 -0.42 -0.04 7.28 6.80 1dlhA1 PHE 112 HE2 0.05 -0.02 -0.34 -0.04 7.38 7.03 1dlhA1 PHE 112 HZ 0.34 -0.01 -0.34 -0.04 7.32 7.27 1dlhA1 THR 113 H 0.19 0.57 0.29 -0.55 8.28 8.78 1dlhA1 THR 113 HA 0.24 -0.05 0.15 -0.75 4.39 3.99 1dlhA1 THR 113 HB -0.03 0.04 -0.16 -0.04 4.32 4.13 1dlhA1 THR 113 HG23 0.06 0.01 -0.12 -0.04 1.22 1.14 1dlhA1 PRO 114 HA 0.09 0.14 0.31 -0.51 4.44 4.46 1dlhA1 PRO 114 HB2 0.11 0.02 -0.09 -0.04 2.28 2.28 1dlhA1 PRO 114 HB3 0.13 0.05 0.04 -0.04 2.02 2.20 1dlhA1 PRO 114 HG2 0.28 -0.03 0.03 -0.04 2.03 2.26 1dlhA1 PRO 114 HG3 0.52 0.04 0.03 -0.04 2.03 2.59 1dlhA1 PRO 114 HD2 0.32 0.03 0.22 -0.04 3.68 4.21 1dlhA1 PRO 114 HD3 0.22 0.13 0.16 -0.04 3.65 4.12 1dlhA1 PRO 115 HA -0.35 0.11 0.31 -0.51 4.44 4.00 1dlhA1 PRO 115 HB2 -1.98 -0.01 0.11 -0.04 2.28 0.36 1dlhA1 PRO 115 HB3 -2.52 0.05 0.01 -0.04 2.02 -0.48 1dlhA1 PRO 115 HG2 -0.90 0.01 -0.06 -0.04 2.03 1.05 1dlhA1 PRO 115 HG3 -2.04 0.04 -0.04 -0.04 2.03 -0.05 1dlhA1 PRO 115 HD2 -0.31 0.08 0.07 -0.04 3.68 3.47 1dlhA1 PRO 115 HD3 -0.32 0.18 0.09 -0.04 3.65 3.56 1dlhA1 VAL 116 H -0.04 0.83 0.15 -0.55 8.24 8.63 1dlhA1 VAL 116 HA -0.18 0.11 0.63 -0.75 4.13 3.93 1dlhA1 VAL 116 HB -0.87 -0.02 -0.06 -0.04 2.12 1.13 1dlhA1 VAL 116 HG13 -0.43 -0.00 -0.09 -0.04 0.97 0.40 1dlhA1 VAL 116 HG23 -0.06 -0.02 -0.39 -0.04 0.95 0.44 1dlhA1 VAL 117 H -0.08 0.25 0.08 -0.55 8.24 7.94 1dlhA1 VAL 117 HA -0.26 0.24 0.73 -0.75 4.13 4.09 1dlhA1 VAL 117 HB -0.17 0.01 -0.75 -0.04 2.12 1.18 1dlhA1 VAL 117 HG13 -0.08 -0.02 -0.28 -0.04 0.97 0.55 1dlhA1 VAL 117 HG23 -0.50 -0.02 -0.09 -0.04 0.95 0.30 1dlhA1 ASN 118 H -0.21 0.54 0.30 -0.55 8.53 8.62 1dlhA1 ASN 118 HA -0.10 0.19 0.98 -0.75 4.76 5.08 1dlhA1 ASN 118 HB2 -0.13 -0.07 0.17 -0.04 2.88 2.81 1dlhA1 ASN 118 HB3 -0.09 0.05 -0.08 -0.04 2.79 2.64 1dlhA1 ASN 118 HD21 -0.06 0.01 -0.09 -0.04 7.03 6.85 1dlhA1 ASN 118 HD22 -0.09 -0.02 -0.06 -0.04 7.74 7.53 1dlhA1 VAL 119 H -0.17 0.24 0.15 -0.55 8.24 7.91 1dlhA1 VAL 119 HA -0.32 0.35 0.87 -0.75 4.13 4.27 1dlhA1 VAL 119 HB -0.77 -0.00 0.01 -0.04 2.12 1.31 1dlhA1 VAL 119 HG13 -0.73 -0.01 -0.28 -0.04 0.97 -0.09 1dlhA1 VAL 119 HG23 -0.61 0.00 -0.26 -0.04 0.95 0.04 1dlhA1 THR 120 H -0.27 0.51 0.32 -0.55 8.28 8.29 1dlhA1 THR 120 HA -0.05 0.14 0.83 -0.75 4.39 4.56 1dlhA1 THR 120 HB -0.07 -0.07 -0.05 -0.04 4.32 4.09 1dlhA1 THR 120 HG23 0.02 0.04 0.00 -0.04 1.22 1.24 1dlhA1 TRP 121 H 0.20 0.20 0.25 -0.55 7.97 8.07 1dlhA1 TRP 121 HA 0.02 0.22 0.96 -0.75 4.62 5.07 1dlhA1 TRP 121 HB2 0.05 0.13 0.19 -0.04 3.23 3.56 1dlhA1 TRP 121 HB3 0.08 -0.01 -0.05 -0.04 3.23 3.20 1dlhA1 TRP 121 HD1 0.07 0.03 -0.02 -0.04 7.22 7.26 1dlhA1 TRP 121 HE1 0.09 -0.02 -0.34 -0.04 10.20 9.90 1dlhA1 TRP 121 HE3 0.06 0.07 0.01 -0.04 7.59 7.69 1dlhA1 TRP 121 HZ2 -0.03 0.05 -0.20 -0.04 7.44 7.22 1dlhA1 TRP 121 HZ3 -0.06 -0.04 -0.25 -0.04 7.13 6.74 1dlhA1 TRP 121 HH2 -0.11 -0.07 -0.46 -0.04 7.19 6.52 1dlhA1 LEU 122 H 0.40 0.51 0.29 -0.55 8.37 9.03 1dlhA1 LEU 122 HA 0.14 0.29 0.58 -0.75 4.35 4.60 1dlhA1 LEU 122 HB2 0.11 -0.07 -0.07 -0.04 1.64 1.56 1dlhA1 LEU 122 HB3 0.07 -0.09 -0.40 -0.04 1.64 1.18 1dlhA1 LEU 122 HG 0.04 -0.03 -0.56 -0.04 1.64 1.04 1dlhA1 LEU 122 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.70 1dlhA1 LEU 122 HD23 0.04 0.07 -0.34 -0.04 0.89 0.61 1dlhA1 ARG 123 H 0.06 0.90 0.17 -0.55 8.46 9.04 1dlhA1 ARG 123 HA -0.31 0.14 0.94 -0.75 4.34 4.36 1dlhA1 ARG 123 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 1dlhA1 ARG 123 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 1dlhA1 ARG 123 HG2 -0.17 0.04 -0.40 -0.04 1.67 1.10 1dlhA1 ARG 123 HG3 -0.60 -0.05 -0.05 -0.04 1.67 0.92 1dlhA1 ARG 123 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1dlhA1 ARG 123 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.08 1dlhA1 ASN 124 H -0.16 0.73 0.29 -0.55 8.53 8.84 1dlhA1 ASN 124 HA -0.03 0.05 0.37 -0.75 4.76 4.39 1dlhA1 ASN 124 HB2 -0.05 0.19 0.04 -0.04 2.88 3.02 1dlhA1 ASN 124 HB3 -0.02 -0.00 0.31 -0.04 2.79 3.03 1dlhA1 ASN 124 HD21 -0.03 0.14 0.08 -0.04 7.03 7.18 1dlhA1 ASN 124 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 1dlhA1 GLY 125 H 0.02 0.10 -0.28 -0.55 8.43 7.72 1dlhA1 GLY 125 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 1dlhA1 GLY 125 HA3 0.01 0.13 0.43 -0.51 4.01 4.08 1dlhA1 LYS 126 H 0.01 0.28 -0.86 -0.55 8.42 7.31 1dlhA1 LYS 126 HA 0.03 0.19 0.78 -0.75 4.32 4.57 1dlhA1 LYS 126 HB2 0.02 0.09 0.07 -0.04 1.87 2.00 1dlhA1 LYS 126 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 1dlhA1 LYS 126 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1dlhA1 LYS 126 HG3 0.01 0.01 -0.16 -0.04 1.46 1.29 1dlhA1 LYS 126 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 1dlhA1 LYS 126 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1dlhA1 LYS 126 HE2 0.01 0.12 0.06 -0.04 2.99 3.13 1dlhA1 LYS 126 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 1dlhA1 PRO 127 HA 0.10 0.35 0.55 -0.51 4.44 4.93 1dlhA1 PRO 127 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 1dlhA1 PRO 127 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1dlhA1 PRO 127 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1dlhA1 PRO 127 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1dlhA1 PRO 127 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 1dlhA1 PRO 127 HD3 0.03 0.21 0.30 -0.04 3.65 4.15 1dlhA1 VAL 128 H 0.17 0.39 0.24 -0.55 8.24 8.50 1dlhA1 VAL 128 HA 0.09 0.08 0.86 -0.75 4.13 4.40 1dlhA1 VAL 128 HB 0.22 -0.03 -0.12 -0.04 2.12 2.15 1dlhA1 VAL 128 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.73 1dlhA1 VAL 128 HG23 0.10 0.04 -0.17 -0.04 0.95 0.88 1dlhA1 THR 129 H 0.07 0.11 0.18 -0.55 8.28 8.09 1dlhA1 THR 129 HA 0.12 0.25 0.90 -0.75 4.39 4.91 1dlhA1 THR 129 HB 0.06 -0.00 0.08 -0.04 4.32 4.42 1dlhA1 THR 129 HG23 0.07 0.01 0.09 -0.04 1.22 1.35 1dlhA1 THR 130 H 0.05 0.01 0.08 -0.55 8.28 7.87 1dlhA1 THR 130 HA 0.02 -0.01 0.31 -0.75 4.39 3.96 1dlhA1 THR 130 HB 0.01 0.08 0.07 -0.04 4.32 4.44 1dlhA1 THR 130 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1dlhA1 GLY 131 H 0.02 0.11 0.31 -0.55 8.43 8.32 1dlhA1 GLY 131 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1dlhA1 GLY 131 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 1dlhA1 VAL 132 H 0.03 0.18 -0.67 -0.55 8.24 7.24 1dlhA1 VAL 132 HA 0.03 0.28 0.60 -0.75 4.13 4.28 1dlhA1 VAL 132 HB 0.29 0.01 0.15 -0.04 2.12 2.52 1dlhA1 VAL 132 HG13 0.02 0.03 -0.37 -0.04 0.97 0.61 1dlhA1 VAL 132 HG23 0.18 0.02 -0.02 -0.04 0.95 1.09 1dlhA1 SER 133 H 0.20 0.40 0.44 -0.55 8.46 8.96 1dlhA1 SER 133 HA 0.08 0.07 0.52 -0.75 4.49 4.40 1dlhA1 SER 133 HB2 0.05 -0.08 0.21 -0.04 3.95 4.09 1dlhA1 SER 133 HB3 0.05 0.18 -0.07 -0.04 3.93 4.04 1dlhA1 GLU 134 H 0.02 0.23 0.24 -0.55 8.60 8.54 1dlhA1 GLU 134 HA -0.06 0.17 0.95 -0.75 4.29 4.59 1dlhA1 GLU 134 HB2 -0.66 0.08 0.29 -0.04 2.09 1.76 1dlhA1 GLU 134 HB3 -0.86 -0.01 -0.16 -0.04 1.99 0.91 1dlhA1 GLU 134 HG2 -0.07 -0.12 0.00 -0.04 2.34 2.11 1dlhA1 GLU 134 HG3 -0.12 0.05 -0.21 -0.04 2.34 2.02 1dlhA1 THR 135 H -0.12 0.40 0.38 -0.55 8.28 8.39 1dlhA1 THR 135 HA -0.00 0.15 0.92 -0.75 4.39 4.72 1dlhA1 THR 135 HB 0.07 -0.02 0.19 -0.04 4.32 4.51 1dlhA1 THR 135 HG23 0.21 0.02 -0.07 -0.04 1.22 1.34 1dlhA1 VAL 136 H -0.13 0.06 0.10 -0.55 8.24 7.72 1dlhA1 VAL 136 HA -0.21 0.12 0.52 -0.75 4.13 3.80 1dlhA1 VAL 136 HB -0.14 -0.04 0.10 -0.04 2.12 2.00 1dlhA1 VAL 136 HG13 -0.89 -0.00 -0.00 -0.04 0.97 0.03 1dlhA1 VAL 136 HG23 -0.08 0.03 -0.29 -0.04 0.95 0.56 1dlhA1 PHE 137 H 0.19 0.08 0.05 -0.55 8.34 8.11 1dlhA1 PHE 137 HA 0.13 0.22 0.54 -0.75 4.62 4.76 1dlhA1 PHE 137 HB2 0.12 -0.07 0.09 -0.04 3.15 3.25 1dlhA1 PHE 137 HB3 -0.12 0.04 -0.06 -0.04 3.06 2.88 1dlhA1 PHE 137 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.22 1dlhA1 PHE 137 HE2 0.20 -0.02 -0.18 -0.04 7.38 7.34 1dlhA1 PHE 137 HZ 0.02 -0.04 -0.20 -0.04 7.32 7.05 1dlhA1 LEU 138 H 0.17 0.59 0.38 -0.55 8.37 8.96 1dlhA1 LEU 138 HA 0.14 0.04 0.57 -0.75 4.35 4.34 1dlhA1 LEU 138 HB2 0.20 -0.04 0.04 -0.04 1.64 1.80 1dlhA1 LEU 138 HB3 0.14 0.07 0.01 -0.04 1.64 1.81 1dlhA1 LEU 138 HG 0.14 0.13 -0.01 -0.04 1.64 1.86 1dlhA1 LEU 138 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 1dlhA1 LEU 138 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.85 1dlhA1 PRO 139 HA -0.02 0.19 0.51 -0.51 4.44 4.61 1dlhA1 PRO 139 HB2 -0.02 0.03 -0.08 -0.04 2.28 2.16 1dlhA1 PRO 139 HB3 0.09 0.03 -0.01 -0.04 2.02 2.09 1dlhA1 PRO 139 HG2 0.01 -0.02 -0.11 -0.04 2.03 1.87 1dlhA1 PRO 139 HG3 -0.00 -0.02 -0.09 -0.04 2.03 1.87 1dlhA1 PRO 139 HD2 0.07 0.02 0.12 -0.04 3.68 3.85 1dlhA1 PRO 139 HD3 0.13 0.19 0.07 -0.04 3.65 3.99 1dlhA1 ARG 140 H -0.20 0.41 0.18 -0.55 8.46 8.29 1dlhA1 ARG 140 HA -0.07 0.14 0.65 -0.75 4.34 4.31 1dlhA1 ARG 140 HB2 -0.18 -0.20 -0.18 -0.04 1.90 1.30 1dlhA1 ARG 140 HB3 -0.09 -0.02 0.01 -0.04 1.80 1.66 1dlhA1 ARG 140 HG2 -0.06 0.09 -0.57 -0.04 1.67 1.08 1dlhA1 ARG 140 HG3 -0.24 0.43 -0.43 -0.04 1.67 1.38 1dlhA1 ARG 140 HD2 -0.10 -0.04 -0.24 -0.04 3.22 2.80 1dlhA1 ARG 140 HD3 -0.23 0.03 -0.52 -0.04 3.22 2.45 1dlhA1 GLU 141 H -0.11 0.18 0.08 -0.55 8.60 8.21 1dlhA1 GLU 141 HA -0.19 0.09 0.29 -0.75 4.29 3.73 1dlhA1 GLU 141 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.01 1dlhA1 GLU 141 HB3 -0.14 0.06 -0.01 -0.04 1.99 1.86 1dlhA1 GLU 141 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.22 1dlhA1 GLU 141 HG3 -0.07 0.04 0.00 -0.04 2.34 2.27 1dlhA1 ASP 142 H -0.22 0.03 -0.34 -0.55 8.40 7.33 1dlhA1 ASP 142 HA -0.34 0.21 0.66 -0.75 4.63 4.41 1dlhA1 ASP 142 HB2 -0.14 0.07 0.14 -0.04 2.71 2.74 1dlhA1 ASP 142 HB3 -0.14 -0.01 0.04 -0.04 2.70 2.55 1dlhA1 HIS 143 H -0.48 0.42 -0.47 -0.55 8.41 7.34 1dlhA1 HIS 143 HA -0.27 0.03 0.25 -0.75 4.63 3.89 1dlhA1 HIS 143 HB2 -0.12 0.17 0.12 -0.04 3.26 3.39 1dlhA1 HIS 143 HB3 -0.14 -0.05 0.18 -0.04 3.20 3.14 1dlhA1 HIS 143 HD2 -0.11 -0.03 0.01 -0.04 6.97 6.80 1dlhA1 HIS 143 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.61 1dlhA1 LEU 144 H -0.30 -0.11 -0.45 -0.55 8.37 6.97 1dlhA1 LEU 144 HA -0.41 0.18 0.40 -0.75 4.35 3.77 1dlhA1 LEU 144 HB2 -0.24 -0.14 -0.18 -0.04 1.64 1.04 1dlhA1 LEU 144 HB3 -0.24 0.06 -0.30 -0.04 1.64 1.12 1dlhA1 LEU 144 HG -0.15 -0.01 -0.24 -0.04 1.64 1.20 1dlhA1 LEU 144 HD13 -0.09 0.08 -0.13 -0.04 0.93 0.76 1dlhA1 LEU 144 HD23 -0.09 0.02 -0.30 -0.04 0.89 0.48 1dlhA1 PHE 145 H -0.54 0.56 0.15 -0.55 8.34 7.96 1dlhA1 PHE 145 HA -0.19 0.22 0.82 -0.75 4.62 4.72 1dlhA1 PHE 145 HB2 -1.07 0.00 -0.13 -0.04 3.15 1.91 1dlhA1 PHE 145 HB3 -0.14 -0.04 -0.01 -0.04 3.06 2.82 1dlhA1 PHE 145 HD2 -0.19 0.09 -0.25 -0.04 7.28 6.88 1dlhA1 PHE 145 HE2 -0.15 -0.04 -0.10 -0.04 7.38 7.05 1dlhA1 PHE 145 HZ -0.35 -0.02 -0.09 -0.04 7.32 6.82 1dlhA1 ARG 146 H 0.15 0.50 0.28 -0.55 8.46 8.84 1dlhA1 ARG 146 HA 0.06 0.19 0.83 -0.75 4.34 4.66 1dlhA1 ARG 146 HB2 0.07 -0.03 -0.32 -0.04 1.90 1.57 1dlhA1 ARG 146 HB3 0.17 0.00 -0.05 -0.04 1.80 1.88 1dlhA1 ARG 146 HG2 0.41 -0.04 -0.10 -0.04 1.67 1.89 1dlhA1 ARG 146 HG3 0.45 0.05 0.09 -0.04 1.67 2.22 1dlhA1 ARG 146 HD2 0.44 -0.04 -0.05 -0.04 3.22 3.53 1dlhA1 ARG 146 HD3 0.16 0.00 -0.12 -0.04 3.22 3.22 1dlhA1 LYS 147 H 0.11 0.59 0.33 -0.55 8.42 8.89 1dlhA1 LYS 147 HA 0.20 0.06 0.63 -0.75 4.32 4.46 1dlhA1 LYS 147 HB2 0.07 0.06 -0.41 -0.04 1.87 1.54 1dlhA1 LYS 147 HB3 0.13 -0.05 -0.15 -0.04 1.79 1.68 1dlhA1 LYS 147 HG2 0.07 0.01 -0.08 -0.04 1.46 1.42 1dlhA1 LYS 147 HG3 -0.21 0.18 -0.10 -0.04 1.46 1.30 1dlhA1 LYS 147 HD2 -0.25 -0.05 -0.20 -0.04 1.69 1.14 1dlhA1 LYS 147 HD3 0.13 -0.04 -0.16 -0.04 1.68 1.56 1dlhA1 LYS 147 HE2 -1.02 -0.06 -0.12 -0.04 2.99 1.75 1dlhA1 LYS 147 HE3 -0.43 -0.04 -0.08 -0.04 2.99 2.39 1dlhA1 PHE 148 H 0.30 0.15 0.22 -0.55 8.34 8.46 1dlhA1 PHE 148 HA 0.04 0.36 1.10 -0.75 4.62 5.36 1dlhA1 PHE 148 HB2 -0.04 -0.05 0.05 -0.04 3.15 3.07 1dlhA1 PHE 148 HB3 -0.72 0.04 -0.02 -0.04 3.06 2.31 1dlhA1 PHE 148 HD2 -0.08 -0.05 -0.13 -0.04 7.28 6.99 1dlhA1 PHE 148 HE2 -0.21 0.02 -0.10 -0.04 7.38 7.06 1dlhA1 PHE 148 HZ -0.52 0.02 -0.07 -0.04 7.32 6.70 1dlhA1 HIS 149 H 0.03 0.42 0.33 -0.55 8.41 8.63 1dlhA1 HIS 149 HA 0.09 0.27 0.99 -0.75 4.63 5.23 1dlhA1 HIS 149 HB2 -0.09 -0.08 0.12 -0.04 3.26 3.17 1dlhA1 HIS 149 HB3 0.26 0.04 0.03 -0.04 3.20 3.49 1dlhA1 HIS 149 HD2 -0.09 -0.15 -0.80 -0.04 6.97 5.89 1dlhA1 HIS 149 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.63 1dlhA1 TYR 150 H 0.35 0.65 0.35 -0.55 8.29 9.09 1dlhA1 TYR 150 HA 0.23 0.25 1.03 -0.75 4.56 5.31 1dlhA1 TYR 150 HB2 0.03 0.03 0.01 -0.04 3.06 3.08 1dlhA1 TYR 150 HB3 0.01 -0.03 -0.06 -0.04 2.98 2.85 1dlhA1 TYR 150 HD2 0.04 0.02 -0.23 -0.04 7.15 6.94 1dlhA1 TYR 150 HE2 -0.03 0.01 -0.19 -0.04 6.85 6.60 1dlhA1 LEU 151 H -0.24 0.52 0.18 -0.55 8.37 8.28 1dlhA1 LEU 151 HA -0.32 0.26 0.74 -0.75 4.35 4.28 1dlhA1 LEU 151 HB2 -2.20 0.01 -0.01 -0.04 1.64 -0.61 1dlhA1 LEU 151 HB3 -1.83 -0.06 0.14 -0.04 1.64 -0.16 1dlhA1 LEU 151 HG -0.49 0.09 -0.31 -0.04 1.64 0.88 1dlhA1 LEU 151 HD13 -0.28 0.03 -0.08 -0.04 0.93 0.56 1dlhA1 LEU 151 HD23 -0.65 -0.04 -0.10 -0.04 0.89 0.06 1dlhA1 PRO 152 HA -0.07 0.08 0.81 -0.51 4.44 4.74 1dlhA1 PRO 152 HB2 -0.07 0.03 0.03 -0.04 2.28 2.23 1dlhA1 PRO 152 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1dlhA1 PRO 152 HG2 -0.06 0.08 0.09 -0.04 2.03 2.09 1dlhA1 PRO 152 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1dlhA1 PRO 152 HD2 -0.10 0.14 -0.09 -0.04 3.68 3.59 1dlhA1 PRO 152 HD3 -0.04 0.13 -0.12 -0.04 3.65 3.58 1dlhA1 PHE 153 H -0.18 0.56 0.26 -0.55 8.34 8.43 1dlhA1 PHE 153 HA -0.12 0.18 0.61 -0.75 4.62 4.53 1dlhA1 PHE 153 HB2 -0.18 -0.06 -0.01 -0.04 3.15 2.86 1dlhA1 PHE 153 HB3 -0.42 0.09 -0.41 -0.04 3.06 2.29 1dlhA1 PHE 153 HD2 -0.27 0.04 -0.30 -0.04 7.28 6.72 1dlhA1 PHE 153 HE2 -0.23 -0.03 -0.34 -0.04 7.38 6.73 1dlhA1 PHE 153 HZ -0.75 0.00 -0.15 -0.04 7.32 6.38 1dlhA1 LEU 154 H 0.17 0.24 -0.06 -0.55 8.37 8.18 1dlhA1 LEU 154 HA -0.27 0.12 0.49 -0.75 4.35 3.94 1dlhA1 LEU 154 HB2 -0.08 0.08 -0.17 -0.04 1.64 1.43 1dlhA1 LEU 154 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 1dlhA1 LEU 154 HG -0.02 0.05 -0.10 -0.04 1.64 1.53 1dlhA1 LEU 154 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1dlhA1 LEU 154 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1dlhA1 PRO 155 HA 0.48 0.02 0.34 -0.51 4.44 4.77 1dlhA1 PRO 155 HB2 0.06 -0.08 -0.15 -0.04 2.28 2.07 1dlhA1 PRO 155 HB3 0.43 -0.01 -0.07 -0.04 2.02 2.32 1dlhA1 PRO 155 HG2 0.02 0.26 -0.01 -0.04 2.03 2.26 1dlhA1 PRO 155 HG3 -0.08 -0.03 -0.06 -0.04 2.03 1.82 1dlhA1 PRO 155 HD2 -0.11 0.06 -0.10 -0.04 3.68 3.48 1dlhA1 PRO 155 HD3 -0.45 0.14 -0.09 -0.04 3.65 3.21 1dlhA1 SER 156 H 0.17 0.30 0.18 -0.55 8.46 8.57 1dlhA1 SER 156 HA -0.09 0.04 0.45 -0.75 4.49 4.14 1dlhA1 SER 156 HB2 0.01 0.04 0.18 -0.04 3.95 4.13 1dlhA1 SER 156 HB3 0.08 0.26 -0.25 -0.04 3.93 3.99 1dlhA1 THR 157 H -0.11 0.19 0.16 -0.55 8.28 7.97 1dlhA1 THR 157 HA -0.04 0.13 0.48 -0.75 4.39 4.20 1dlhA1 THR 157 HB -0.01 0.07 0.10 -0.04 4.32 4.44 1dlhA1 THR 157 HG23 -0.10 -0.00 0.03 -0.04 1.22 1.11 1dlhA1 GLU 158 H 0.01 -0.07 -0.41 -0.55 8.60 7.58 1dlhA1 GLU 158 HA 0.01 0.21 0.49 -0.75 4.29 4.25 1dlhA1 GLU 158 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1dlhA1 GLU 158 HB3 0.01 0.04 0.10 -0.04 1.99 2.11 1dlhA1 GLU 158 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 1dlhA1 GLU 158 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1dlhA1 ASP 159 H 0.08 0.26 -0.23 -0.55 8.40 7.96 1dlhA1 ASP 159 HA -0.04 0.29 1.19 -0.75 4.63 5.32 1dlhA1 ASP 159 HB2 0.20 -0.04 -0.05 -0.04 2.71 2.78 1dlhA1 ASP 159 HB3 -0.29 -0.01 -0.06 -0.04 2.70 2.30 1dlhA1 VAL 160 H -0.19 0.24 0.25 -0.55 8.24 7.99 1dlhA1 VAL 160 HA 0.01 0.16 0.91 -0.75 4.13 4.45 1dlhA1 VAL 160 HB 0.01 0.11 0.13 -0.04 2.12 2.33 1dlhA1 VAL 160 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1dlhA1 VAL 160 HG23 0.06 -0.02 -0.06 -0.04 0.95 0.89 1dlhA1 TYR 161 H 0.20 0.75 0.38 -0.55 8.29 9.07 1dlhA1 TYR 161 HA 0.12 0.22 1.14 -0.75 4.56 5.29 1dlhA1 TYR 161 HB2 0.19 -0.04 -0.01 -0.04 3.06 3.16 1dlhA1 TYR 161 HB3 0.23 0.05 0.12 -0.04 2.98 3.33 1dlhA1 TYR 161 HD2 0.16 0.04 -0.13 -0.04 7.15 7.18 1dlhA1 TYR 161 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 1dlhA1 ASP 162 H 0.36 0.53 0.37 -0.55 8.40 9.11 1dlhA1 ASP 162 HA 0.18 0.29 0.80 -0.75 4.63 5.15 1dlhA1 ASP 162 HB2 0.12 -0.07 -0.07 -0.04 2.71 2.65 1dlhA1 ASP 162 HB3 0.07 0.04 -0.17 -0.04 2.70 2.60 1dlhA1 CYS 163 H -0.04 0.66 0.32 -0.55 8.50 8.89 1dlhA1 CYS 163 HA -0.65 0.22 0.91 -0.75 4.58 4.30 1dlhA1 CYS 163 HB2 -0.73 -0.01 -0.01 -0.04 2.97 2.18 1dlhA1 CYS 163 HB3 -0.30 -0.04 0.15 -0.04 2.97 2.74 1dlhA1 ARG 164 H -0.28 0.80 0.22 -0.55 8.46 8.65 1dlhA1 ARG 164 HA -0.13 0.38 1.00 -0.75 4.34 4.83 1dlhA1 ARG 164 HB2 -0.06 -0.02 -0.09 -0.04 1.90 1.69 1dlhA1 ARG 164 HB3 -0.11 0.03 0.10 -0.04 1.80 1.79 1dlhA1 ARG 164 HG2 -0.06 -0.03 -0.09 -0.04 1.67 1.44 1dlhA1 ARG 164 HG3 -0.11 0.01 -0.30 -0.04 1.67 1.23 1dlhA1 ARG 164 HD2 -0.07 0.09 -0.31 -0.04 3.22 2.89 1dlhA1 ARG 164 HD3 -0.04 -0.01 -0.17 -0.04 3.22 2.96 1dlhA1 VAL 165 H -0.17 0.67 0.21 -0.55 8.24 8.40 1dlhA1 VAL 165 HA -0.24 0.29 0.98 -0.75 4.13 4.40 1dlhA1 VAL 165 HB -0.19 -0.02 0.05 -0.04 2.12 1.91 1dlhA1 VAL 165 HG13 -0.28 -0.02 -0.39 -0.04 0.97 0.24 1dlhA1 VAL 165 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.37 1dlhA1 GLU 166 H -0.19 0.50 0.31 -0.55 8.60 8.68 1dlhA1 GLU 166 HA -0.10 0.11 0.82 -0.75 4.29 4.36 1dlhA1 GLU 166 HB2 -0.14 -0.08 0.18 -0.04 2.09 2.01 1dlhA1 GLU 166 HB3 -0.11 0.03 -0.01 -0.04 1.99 1.86 1dlhA1 GLU 166 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.19 1dlhA1 GLU 166 HG3 -0.10 -0.03 -0.33 -0.04 2.34 1.84 1dlhA1 HIS 167 H -0.09 0.36 0.13 -0.55 8.41 8.27 1dlhA1 HIS 167 HA -0.44 0.15 0.67 -0.75 4.63 4.26 1dlhA1 HIS 167 HB2 -0.33 0.04 -0.21 -0.04 3.26 2.73 1dlhA1 HIS 167 HB3 -0.18 -0.02 -0.06 -0.04 3.20 2.90 1dlhA1 HIS 167 HD2 -0.38 0.51 0.32 -0.04 6.97 7.38 1dlhA1 HIS 167 HE1 0.11 0.10 -0.23 -0.04 7.75 7.69 1dlhA1 TRP 168 H -1.16 0.23 0.10 -0.55 7.97 6.60 1dlhA1 TRP 168 HA -0.17 0.11 0.33 -0.75 4.62 4.13 1dlhA1 TRP 168 HB2 -0.37 0.02 0.11 -0.04 3.23 2.95 1dlhA1 TRP 168 HB3 -0.16 0.05 0.04 -0.04 3.23 3.12 1dlhA1 TRP 168 HD1 -0.11 0.05 -0.04 -0.04 7.22 7.08 1dlhA1 TRP 168 HE1 -0.07 0.00 -0.07 -0.04 10.20 10.02 1dlhA1 TRP 168 HE3 -0.14 0.04 0.01 -0.04 7.59 7.45 1dlhA1 TRP 168 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.28 1dlhA1 TRP 168 HZ3 -0.08 -0.02 -0.09 -0.04 7.13 6.91 1dlhA1 TRP 168 HH2 -0.06 -0.03 -0.07 -0.04 7.19 6.98 1dlhA1 GLY 169 H -0.09 0.06 -0.30 -0.55 8.43 7.55 1dlhA1 GLY 169 HA2 0.10 0.15 0.44 -0.51 4.01 4.19 1dlhA1 GLY 169 HA3 0.18 0.02 0.11 -0.51 4.01 3.80 1dlhA1 LEU 170 H 0.06 0.39 -0.52 -0.55 8.37 7.75 1dlhA1 LEU 170 HA 0.03 0.11 0.73 -0.75 4.35 4.46 1dlhA1 LEU 170 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 1dlhA1 LEU 170 HB3 -0.00 -0.06 -0.12 -0.04 1.64 1.41 1dlhA1 LEU 170 HG -0.02 0.06 -0.02 -0.04 1.64 1.61 1dlhA1 LEU 170 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1dlhA1 LEU 170 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.69 1dlhA1 ASP 171 H 0.01 0.16 0.14 -0.55 8.40 8.15 1dlhA1 ASP 171 HA 0.01 0.08 0.26 -0.75 4.63 4.24 1dlhA1 ASP 171 HB2 -0.00 0.02 -0.04 -0.04 2.71 2.65 1dlhA1 ASP 171 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1dlhA1 GLU 172 H -0.01 0.06 -0.40 -0.55 8.60 7.71 1dlhA1 GLU 172 HA -0.01 0.07 0.26 -0.75 4.29 3.86 1dlhA1 GLU 172 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1dlhA1 GLU 172 HB3 -0.00 0.28 0.15 -0.04 1.99 2.37 1dlhA1 GLU 172 HG2 -0.01 -0.14 -0.14 -0.04 2.34 2.01 1dlhA1 GLU 172 HG3 -0.02 0.08 -0.18 -0.04 2.34 2.19 1dlhA1 PRO 173 HA -0.06 0.10 0.35 -0.51 4.44 4.32 1dlhA1 PRO 173 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.20 1dlhA1 PRO 173 HB3 -0.05 0.02 -0.13 -0.04 2.02 1.83 1dlhA1 PRO 173 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 1dlhA1 PRO 173 HG3 -0.04 0.02 0.01 -0.04 2.03 1.98 1dlhA1 PRO 173 HD2 -0.01 0.13 0.17 -0.04 3.68 3.92 1dlhA1 PRO 173 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 1dlhA1 LEU 174 H -0.08 0.67 0.33 -0.55 8.37 8.73 1dlhA1 LEU 174 HA -0.05 0.12 0.73 -0.75 4.35 4.39 1dlhA1 LEU 174 HB2 -0.07 0.04 0.11 -0.04 1.64 1.67 1dlhA1 LEU 174 HB3 -0.11 -0.07 0.19 -0.04 1.64 1.61 1dlhA1 LEU 174 HG -0.08 -0.04 -0.23 -0.04 1.64 1.25 1dlhA1 LEU 174 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 1dlhA1 LEU 174 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1dlhA1 LEU 175 H -0.04 0.23 0.21 -0.55 8.37 8.22 1dlhA1 LEU 175 HA -0.05 0.25 0.98 -0.75 4.35 4.78 1dlhA1 LEU 175 HB2 -0.01 0.00 0.17 -0.04 1.64 1.76 1dlhA1 LEU 175 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 1dlhA1 LEU 175 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 1dlhA1 LEU 175 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1dlhA1 LEU 175 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1dlhA1 LYS 176 H -0.04 0.68 0.30 -0.55 8.42 8.80 1dlhA1 LYS 176 HA 0.04 0.14 0.82 -0.75 4.32 4.56 1dlhA1 LYS 176 HB2 -0.07 0.02 -0.02 -0.04 1.87 1.76 1dlhA1 LYS 176 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 1dlhA1 LYS 176 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.46 1dlhA1 LYS 176 HG3 -0.03 -0.02 -0.38 -0.04 1.46 1.00 1dlhA1 LYS 176 HD2 0.08 -0.08 -0.01 -0.04 1.69 1.63 1dlhA1 LYS 176 HD3 0.07 -0.02 0.16 -0.04 1.68 1.85 1dlhA1 LYS 176 HE2 0.02 0.08 0.12 -0.04 2.99 3.17 1dlhA1 LYS 176 HE3 0.04 -0.12 0.22 -0.04 2.99 3.09 1dlhA1 HIS 177 H 0.18 0.17 0.15 -0.55 8.41 8.37 1dlhA1 HIS 177 HA 0.15 0.24 0.92 -0.75 4.63 5.18 1dlhA1 HIS 177 HB2 0.04 -0.02 -0.02 -0.04 3.26 3.22 1dlhA1 HIS 177 HB3 0.04 -0.02 0.07 -0.04 3.20 3.25 1dlhA1 HIS 177 HD2 -0.01 -0.03 -0.22 -0.04 6.97 6.66 1dlhA1 HIS 177 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.60 1dlhA1 TRP 178 H -0.28 0.69 0.34 -0.55 7.97 8.18 1dlhA1 TRP 178 HA -0.07 0.16 0.75 -0.75 4.62 4.71 1dlhA1 TRP 178 HB2 0.02 0.05 -0.27 -0.04 3.23 2.99 1dlhA1 TRP 178 HB3 -0.01 -0.11 -0.08 -0.04 3.23 2.99 1dlhA1 TRP 178 HD1 0.02 0.13 -0.04 -0.04 7.22 7.29 1dlhA1 TRP 178 HE1 0.04 -0.01 -0.07 -0.04 10.20 10.12 1dlhA1 TRP 178 HE3 0.02 -0.06 -0.34 -0.04 7.59 7.17 1dlhA1 TRP 178 HZ2 0.14 -0.01 -0.07 -0.04 7.44 7.47 1dlhA1 TRP 178 HZ3 0.16 -0.03 -0.13 -0.04 7.13 7.10 1dlhA1 TRP 178 HH2 0.42 -0.04 -0.08 -0.04 7.19 7.45 1dlhA1 GLU 179 H -1.40 0.35 0.11 -0.55 8.60 7.11 1dlhA1 GLU 179 HA -0.34 0.02 0.54 -0.75 4.29 3.76 1dlhA1 GLU 179 HB2 -0.14 0.14 0.15 -0.04 2.09 2.20 1dlhA1 GLU 179 HB3 -0.20 0.04 0.23 -0.04 1.99 2.02 1dlhA1 GLU 179 HG2 -0.16 -0.07 -0.31 -0.04 2.34 1.76 1dlhA1 GLU 179 HG3 -0.27 0.00 -0.00 -0.04 2.34 2.03 1dlhA1 PHE 180 H -0.23 0.17 0.15 -0.55 8.34 7.88 1dlhA1 PHE 180 HA -0.49 0.02 0.49 -0.75 4.62 3.89 1dlhA1 PHE 180 HB2 0.18 -0.05 0.06 -0.04 3.15 3.30 1dlhA1 PHE 180 HB3 0.00 0.09 0.05 -0.04 3.06 3.16 1dlhA1 PHE 180 HD2 0.12 -0.01 -0.38 -0.04 7.28 6.97 1dlhA1 PHE 180 HE2 0.05 0.01 -0.26 -0.04 7.38 7.14 1dlhA1 PHE 180 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.23 1dlhA1 ASP 181 H -0.87 0.14 0.14 -0.55 8.40 7.26 1dlhA1 ASP 181 HA -0.09 0.19 1.08 -0.75 4.63 5.06 1dlhA1 ASP 181 HB2 -0.28 -0.01 0.07 -0.04 2.71 2.46 1dlhA1 ASP 181 HB3 -0.21 -0.01 0.09 -0.04 2.70 2.52 1dlhA1 ALA 182 H 0.10 0.19 -0.01 -0.55 8.40 8.14 1dlhA1 ALA 182 HA 0.06 0.23 0.65 -0.75 4.34 4.53 1dlhA1 ALA 182 HB3 0.37 0.01 -0.00 -0.04 1.41 1.75