============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 7 0.840 92.613 58.775 24.286 -99.200 -91.000 PHE 10 1.000 96.992 49.469 19.136 -99.200 -91.000 TRP 18 1.040 102.327 48.276 15.151 -99.200 -91.000 TRP6 18 1.020 99.994 48.270 15.473 -99.200 -91.000 HIS 20 0.900 104.144 50.248 4.500 -99.200 -91.000 PHE 21 1.000 98.346 47.267 10.143 -99.200 -91.000 TYR 40 0.840 100.106 56.692 12.903 -99.200 -91.000 TRP 47 1.040 95.771 60.230 19.498 -99.200 -91.000 TRP6 47 1.020 95.420 61.300 21.538 -99.200 -91.000 TYR 61 0.840 97.752 55.383 25.528 -99.200 -91.000 PHE 86 1.000 89.445 58.519 40.984 -99.200 -91.000 PHE 109 1.000 90.208 40.207 35.140 -99.200 -91.000 TYR 116 0.840 88.834 61.436 25.825 -99.200 -91.000 TYR 117 0.840 86.510 68.138 30.545 -99.200 -91.000 PHE 123 1.000 85.651 70.263 12.731 -99.200 -91.000 HIS 124 0.900 93.455 74.303 12.239 -99.200 -91.000 PHE 127 1.000 91.207 61.059 7.436 -99.200 -91.000 PHE 136 1.000 89.036 54.981 8.428 -99.200 -91.000 HIS 145 0.900 84.362 46.059 17.400 -99.200 -91.000 PHE 146 1.000 89.278 47.819 23.839 -99.200 -91.000 PHE 159 1.000 86.524 48.375 35.742 -99.200 -91.000 TYR 160 0.840 85.594 46.756 30.801 -99.200 -91.000 PHE 166 1.000 81.707 50.094 27.992 -99.200 -91.000 HIS 178 0.900 79.582 37.123 28.297 -99.200 -91.000 PHE 179 1.000 80.362 39.819 20.791 -99.200 -91.000 HIS 181 0.900 74.303 48.524 24.106 -99.200 -91.000 HIS 186 0.900 76.032 44.213 18.493 -99.200 -91.000 HIS 187 0.900 81.048 44.460 19.129 -99.200 -91.000 PHE 194 1.000 88.439 34.748 22.224 -99.200 -91.000 HIS 201 0.900 90.919 37.987 18.100 -99.200 -91.000 HIS 202 0.900 88.446 41.740 16.801 -99.200 -91.000 PHE 203 1.000 93.291 48.266 15.643 -99.200 -91.000 TYR 215 0.840 88.779 50.388 -4.471 -99.200 -91.000 PHE 217 1.000 90.571 40.106 1.044 -99.200 -91.000 HIS 233 0.900 81.823 39.324 13.057 -99.200 -91.000 PHE 241 1.000 90.049 43.276 5.238 -99.200 -91.000 TYR 242 0.840 88.059 39.677 12.211 -99.200 -91.000 PHE 254 1.000 89.293 49.440 6.312 -99.200 -91.000 TRP 256 1.040 79.295 47.703 4.295 -99.200 -91.000 TRP6 256 1.020 78.119 49.622 3.642 -99.200 -91.000 TRP 262 1.040 70.440 44.845 21.924 -99.200 -91.000 TRP6 262 1.020 70.923 44.614 19.608 -99.200 -91.000 HIS 267 0.900 73.562 36.504 17.958 -99.200 -91.000 TRP 273 1.040 76.922 36.838 4.354 -99.200 -91.000 TRP6 273 1.020 78.709 37.934 3.235 -99.200 -91.000 HIS 275 0.900 83.793 37.689 9.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dhyA1 SER 1 HA -0.10 -0.12 0.15 -0.75 4.49 3.66 1dhyA1 SER 1 HB2 -0.11 0.08 -0.07 -0.04 3.95 3.82 1dhyA1 SER 1 HB3 -0.10 -0.14 -0.04 -0.04 3.93 3.60 1dhyA1 ILE 2 H -0.18 0.50 0.14 -0.55 8.25 8.16 1dhyA1 ILE 2 HA -0.14 -0.06 0.59 -0.75 4.18 3.81 1dhyA1 ILE 2 HB -0.30 0.16 0.08 -0.04 1.89 1.78 1dhyA1 ILE 2 HG12 -0.08 0.16 0.04 -0.04 1.49 1.56 1dhyA1 ILE 2 HG13 0.03 -0.10 -0.04 -0.04 1.21 1.07 1dhyA1 ILE 2 HG23 -0.14 -0.04 -0.23 -0.04 0.93 0.47 1dhyA1 ILE 2 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.59 1dhyA1 GLU 3 H -0.15 0.50 0.41 -0.55 8.60 8.82 1dhyA1 GLU 3 HA -0.14 0.24 0.82 -0.75 4.29 4.45 1dhyA1 GLU 3 HB2 -0.12 0.06 0.09 -0.04 2.09 2.08 1dhyA1 GLU 3 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.86 1dhyA1 GLU 3 HG2 -0.11 0.13 0.20 -0.04 2.34 2.51 1dhyA1 GLU 3 HG3 -0.09 -0.27 0.11 -0.04 2.34 2.05 1dhyA1 ARG 4 H -0.13 0.27 0.23 -0.55 8.46 8.29 1dhyA1 ARG 4 HA -0.07 0.09 0.26 -0.75 4.34 3.86 1dhyA1 ARG 4 HB2 -0.03 -0.00 -0.13 -0.04 1.90 1.70 1dhyA1 ARG 4 HB3 -0.06 0.35 -0.02 -0.04 1.80 2.03 1dhyA1 ARG 4 HG2 -0.09 -0.12 -0.23 -0.04 1.67 1.19 1dhyA1 ARG 4 HG3 -0.05 -0.05 -0.34 -0.04 1.67 1.19 1dhyA1 ARG 4 HD2 -0.03 -0.03 -0.13 -0.04 3.22 2.99 1dhyA1 ARG 4 HD3 -0.04 0.50 -0.11 -0.04 3.22 3.53 1dhyA1 LEU 5 H 0.02 0.27 0.13 -0.55 8.37 8.25 1dhyA1 LEU 5 HA 0.05 0.15 0.80 -0.75 4.35 4.60 1dhyA1 LEU 5 HB2 0.13 0.04 0.13 -0.04 1.64 1.90 1dhyA1 LEU 5 HB3 0.08 0.02 0.23 -0.04 1.64 1.92 1dhyA1 LEU 5 HG 0.09 -0.07 -0.21 -0.04 1.64 1.42 1dhyA1 LEU 5 HD13 0.21 0.06 0.04 -0.04 0.93 1.20 1dhyA1 LEU 5 HD23 0.29 0.01 -0.17 -0.04 0.89 0.98 1dhyA1 GLY 6 H -0.05 0.63 0.39 -0.55 8.43 8.85 1dhyA1 GLY 6 HA2 -0.01 0.07 0.92 -0.51 4.01 4.49 1dhyA1 GLY 6 HA3 0.07 -0.00 0.28 -0.51 4.01 3.84 1dhyA1 TYR 7 H -0.22 0.27 0.33 -0.55 8.29 8.12 1dhyA1 TYR 7 HA -0.17 0.28 0.67 -0.75 4.56 4.58 1dhyA1 TYR 7 HB2 -0.44 0.05 -0.00 -0.04 3.06 2.62 1dhyA1 TYR 7 HB3 -0.73 0.14 -0.13 -0.04 2.98 2.22 1dhyA1 TYR 7 HD2 -0.37 0.04 -0.44 -0.04 7.15 6.35 1dhyA1 TYR 7 HE2 -0.35 0.01 -0.25 -0.04 6.85 6.22 1dhyA1 LEU 8 H 0.15 0.64 0.38 -0.55 8.37 8.98 1dhyA1 LEU 8 HA -0.11 0.18 0.94 -0.75 4.35 4.61 1dhyA1 LEU 8 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.59 1dhyA1 LEU 8 HB3 -0.58 0.02 0.03 -0.04 1.64 1.06 1dhyA1 LEU 8 HG -0.02 -0.04 -0.32 -0.04 1.64 1.21 1dhyA1 LEU 8 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 1dhyA1 LEU 8 HD23 -0.32 0.01 0.01 -0.04 0.89 0.56 1dhyA1 GLY 9 H -0.78 0.58 0.30 -0.55 8.43 7.99 1dhyA1 GLY 9 HA2 -0.32 0.27 1.02 -0.51 4.01 4.47 1dhyA1 GLY 9 HA3 -1.58 -0.01 0.30 -0.51 4.01 2.22 1dhyA1 PHE 10 H -0.11 0.65 0.35 -0.55 8.34 8.67 1dhyA1 PHE 10 HA -0.35 0.07 1.15 -0.75 4.62 4.73 1dhyA1 PHE 10 HB2 -0.74 -0.03 0.06 -0.04 3.15 2.40 1dhyA1 PHE 10 HB3 -0.72 0.04 -0.14 -0.04 3.06 2.20 1dhyA1 PHE 10 HD2 -0.34 0.06 -0.26 -0.04 7.28 6.70 1dhyA1 PHE 10 HE2 -0.30 0.01 -0.17 -0.04 7.38 6.89 1dhyA1 PHE 10 HZ -1.12 0.01 -0.13 -0.04 7.32 6.03 1dhyA1 ALA 11 H -0.12 0.70 0.23 -0.55 8.40 8.67 1dhyA1 ALA 11 HA -0.09 0.36 0.73 -0.75 4.34 4.59 1dhyA1 ALA 11 HB3 -0.04 -0.02 0.00 -0.04 1.41 1.31 1dhyA1 VAL 12 H -0.15 0.76 0.21 -0.55 8.24 8.51 1dhyA1 VAL 12 HA -0.07 0.12 1.03 -0.75 4.13 4.46 1dhyA1 VAL 12 HB -0.11 -0.06 -0.10 -0.04 2.12 1.80 1dhyA1 VAL 12 HG13 -1.15 0.01 -0.38 -0.04 0.97 -0.59 1dhyA1 VAL 12 HG23 -0.28 0.03 -0.36 -0.04 0.95 0.30 1dhyA1 LYS 13 H 0.06 0.15 0.15 -0.55 8.42 8.23 1dhyA1 LYS 13 HA 0.03 0.11 0.68 -0.75 4.32 4.38 1dhyA1 LYS 13 HB2 0.07 0.01 0.19 -0.04 1.87 2.09 1dhyA1 LYS 13 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 1dhyA1 LYS 13 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1dhyA1 LYS 13 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1dhyA1 LYS 13 HD2 0.04 0.05 0.06 -0.04 1.69 1.79 1dhyA1 LYS 13 HD3 0.03 -0.04 0.05 -0.04 1.68 1.67 1dhyA1 LYS 13 HE2 0.02 0.20 0.09 -0.04 2.99 3.25 1dhyA1 LYS 13 HE3 0.02 0.01 0.05 -0.04 2.99 3.02 1dhyA1 ASP 14 H 0.17 0.15 -0.01 -0.55 8.40 8.16 1dhyA1 ASP 14 HA 0.09 0.22 0.88 -0.75 4.63 5.07 1dhyA1 VAL 15 H 0.09 0.35 -0.03 -0.55 8.24 8.11 1dhyA1 VAL 15 HA 0.18 0.05 0.30 -0.75 4.13 3.91 1dhyA1 PRO 16 HA 0.12 0.11 0.30 -0.51 4.44 4.45 1dhyA1 ALA 17 H 0.11 0.10 -0.32 -0.55 8.40 7.74 1dhyA1 ALA 17 HA 0.06 0.09 0.45 -0.75 4.34 4.18 1dhyA1 ALA 17 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1dhyA1 TRP 18 H 0.34 0.52 -0.19 -0.55 7.97 8.09 1dhyA1 TRP 18 HA 0.07 0.03 0.32 -0.75 4.62 4.29 1dhyA1 TRP 18 HB2 0.03 0.06 0.09 -0.04 3.23 3.37 1dhyA1 TRP 18 HB3 -0.00 -0.00 -0.09 -0.04 3.23 3.09 1dhyA1 TRP 18 HD1 -0.04 0.17 -0.11 -0.04 7.22 7.20 1dhyA1 TRP 18 HE1 -0.10 0.01 -0.27 -0.04 10.20 9.79 1dhyA1 TRP 18 HE3 -0.11 0.00 -0.10 -0.04 7.59 7.34 1dhyA1 TRP 18 HZ2 -0.20 0.04 -0.13 -0.04 7.44 7.12 1dhyA1 TRP 18 HZ3 -0.50 0.02 -0.13 -0.04 7.13 6.48 1dhyA1 TRP 18 HH2 -0.61 0.03 -0.15 -0.04 7.19 6.42 1dhyA1 ASP 19 H 0.27 0.58 -0.22 -0.55 8.40 8.48 1dhyA1 ASP 19 HA 0.20 0.03 0.33 -0.75 4.63 4.44 1dhyA1 ASP 19 HB2 0.28 0.02 0.08 -0.04 2.71 3.05 1dhyA1 ASP 19 HB3 0.20 0.09 0.18 -0.04 2.70 3.12 1dhyA1 HIS 20 H 0.23 0.51 -0.08 -0.55 8.41 8.52 1dhyA1 HIS 20 HA 0.06 -0.02 0.37 -0.75 4.63 4.29 1dhyA1 HIS 20 HB2 0.05 -0.00 0.13 -0.04 3.26 3.39 1dhyA1 HIS 20 HB3 0.05 0.12 0.15 -0.04 3.20 3.48 1dhyA1 HIS 20 HD2 0.03 0.04 -0.21 -0.04 6.97 6.79 1dhyA1 HIS 20 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1dhyA1 PHE 21 H 0.19 0.64 -0.21 -0.55 8.34 8.41 1dhyA1 PHE 21 HA -0.16 0.02 0.47 -0.75 4.62 4.20 1dhyA1 PHE 21 HB2 -0.21 0.02 0.05 -0.04 3.15 2.96 1dhyA1 PHE 21 HB3 -0.32 0.06 0.13 -0.04 3.06 2.89 1dhyA1 PHE 21 HD2 -0.38 0.02 -0.07 -0.04 7.28 6.81 1dhyA1 PHE 21 HE2 -0.24 0.01 -0.14 -0.04 7.38 6.97 1dhyA1 PHE 21 HZ -0.21 -0.04 -0.22 -0.04 7.32 6.82 1dhyA1 LEU 22 H -0.02 0.64 -0.18 -0.55 8.37 8.26 1dhyA1 LEU 22 HA -0.38 -0.01 0.36 -0.75 4.35 3.57 1dhyA1 LEU 22 HB2 -0.27 0.32 0.14 -0.04 1.64 1.79 1dhyA1 LEU 22 HB3 -0.51 -0.02 -0.10 -0.04 1.64 0.96 1dhyA1 LEU 22 HG -0.19 -0.05 -0.09 -0.04 1.64 1.28 1dhyA1 LEU 22 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 1dhyA1 LEU 22 HD23 -0.19 0.00 -0.16 -0.04 0.89 0.50 1dhyA1 THR 23 H -0.09 0.48 -0.16 -0.55 8.28 7.97 1dhyA1 THR 23 HA 0.03 0.23 0.64 -0.75 4.39 4.53 1dhyA1 THR 23 HB 0.04 0.03 0.02 -0.04 4.32 4.37 1dhyA1 THR 23 HG23 0.21 0.01 -0.06 -0.04 1.22 1.34 1dhyA1 LYS 24 H -0.22 0.31 0.11 -0.55 8.42 8.06 1dhyA1 LYS 24 HA -0.11 0.19 0.29 -0.75 4.32 3.94 1dhyA1 LYS 24 HB2 -0.74 0.12 0.14 -0.04 1.87 1.36 1dhyA1 LYS 24 HB3 -0.20 -0.02 0.03 -0.04 1.79 1.55 1dhyA1 LYS 24 HG2 -0.13 -0.07 0.11 -0.04 1.46 1.32 1dhyA1 LYS 24 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 1dhyA1 LYS 24 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 1dhyA1 LYS 24 HD3 -0.05 0.14 -0.07 -0.04 1.68 1.65 1dhyA1 LYS 24 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 1dhyA1 LYS 24 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 1dhyA1 SER 25 H -0.28 0.22 -0.18 -0.55 8.46 7.68 1dhyA1 SER 25 HA -0.14 0.13 0.68 -0.75 4.49 4.41 1dhyA1 SER 25 HB2 -0.32 0.20 0.17 -0.04 3.95 3.95 1dhyA1 SER 25 HB3 -0.15 -0.06 -0.09 -0.04 3.93 3.58 1dhyA1 VAL 26 H -0.35 0.40 -0.03 -0.55 8.24 7.71 1dhyA1 VAL 26 HA -0.08 0.03 0.49 -0.75 4.13 3.82 1dhyA1 VAL 26 HB -0.21 0.13 0.17 -0.04 2.12 2.16 1dhyA1 VAL 26 HG13 0.21 -0.03 -0.12 -0.04 0.97 0.99 1dhyA1 VAL 26 HG23 -0.56 -0.00 -0.09 -0.04 0.95 0.26 1dhyA1 GLY 27 H -0.02 0.25 -0.23 -0.55 8.43 7.88 1dhyA1 GLY 27 HA2 0.06 0.12 0.21 -0.51 4.01 3.89 1dhyA1 GLY 27 HA3 0.20 0.12 0.75 -0.51 4.01 4.57 1dhyA1 LEU 28 H 0.12 0.44 0.18 -0.55 8.37 8.55 1dhyA1 LEU 28 HA 0.43 0.09 0.43 -0.75 4.35 4.54 1dhyA1 LEU 28 HB2 0.08 0.10 -0.04 -0.04 1.64 1.74 1dhyA1 LEU 28 HB3 0.27 -0.02 -0.11 -0.04 1.64 1.74 1dhyA1 LEU 28 HG 0.07 -0.01 -0.25 -0.04 1.64 1.41 1dhyA1 LEU 28 HD13 -0.14 0.00 -0.14 -0.04 0.93 0.61 1dhyA1 LEU 28 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1dhyA1 MET 29 H 0.46 0.53 0.28 -0.55 8.47 9.19 1dhyA1 MET 29 HA 0.13 0.15 0.83 -0.75 4.52 4.88 1dhyA1 MET 29 HB2 -0.04 0.14 -0.06 -0.04 2.15 2.14 1dhyA1 MET 29 HB3 0.47 -0.08 0.12 -0.04 2.03 2.50 1dhyA1 MET 29 HG2 0.11 0.09 -0.31 -0.04 2.63 2.48 1dhyA1 MET 29 HG3 0.01 0.09 0.07 -0.04 2.56 2.69 1dhyA1 MET 29 HE3 0.01 0.06 -0.04 -0.04 2.10 2.10 1dhyA1 ALA 30 H 0.12 0.16 0.18 -0.55 8.40 8.32 1dhyA1 ALA 30 HA -0.05 0.14 0.66 -0.75 4.34 4.34 1dhyA1 ALA 30 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1dhyA1 ALA 31 H -0.20 0.77 0.27 -0.55 8.40 8.70 1dhyA1 ALA 31 HA -0.01 0.21 0.92 -0.75 4.34 4.71 1dhyA1 ALA 31 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 1dhyA1 GLY 32 H -0.10 0.08 -0.04 -0.55 8.43 7.83 1dhyA1 GLY 32 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 1dhyA1 GLY 32 HA3 -0.06 0.14 0.69 -0.51 4.01 4.26 1dhyA1 SER 33 H -0.09 0.31 0.28 -0.55 8.46 8.41 1dhyA1 SER 33 HA -0.17 0.01 0.77 -0.75 4.49 4.34 1dhyA1 SER 33 HB2 -0.10 0.25 -0.10 -0.04 3.95 3.97 1dhyA1 SER 33 HB3 -0.09 -0.03 -0.18 -0.04 3.93 3.58 1dhyA1 ALA 34 H -0.21 0.54 0.06 -0.55 8.40 8.25 1dhyA1 ALA 34 HA -0.14 0.09 0.82 -0.75 4.34 4.36 1dhyA1 ALA 34 HB3 -0.31 0.01 0.07 -0.04 1.41 1.14 1dhyA1 GLY 35 H -0.10 0.17 0.06 -0.55 8.43 8.02 1dhyA1 GLY 35 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 1dhyA1 GLY 35 HA3 -0.10 0.03 0.56 -0.51 4.01 3.99 1dhyA1 ASP 36 H -0.07 0.13 0.21 -0.55 8.40 8.12 1dhyA1 ASP 36 HA -0.04 0.13 0.61 -0.75 4.63 4.58 1dhyA1 ASP 36 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 1dhyA1 ASP 36 HB3 -0.03 0.02 0.12 -0.04 2.70 2.76 1dhyA1 ALA 37 H -0.11 0.23 -0.24 -0.55 8.40 7.74 1dhyA1 ALA 37 HA -0.06 0.28 0.88 -0.75 4.34 4.69 1dhyA1 ALA 37 HB3 -0.14 0.02 -0.04 -0.04 1.41 1.21 1dhyA1 ALA 38 H -0.03 0.61 0.40 -0.55 8.40 8.83 1dhyA1 ALA 38 HA -0.14 0.20 0.87 -0.75 4.34 4.51 1dhyA1 ALA 38 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 1dhyA1 LEU 39 H -0.29 0.60 0.11 -0.55 8.37 8.25 1dhyA1 LEU 39 HA -0.16 0.22 1.01 -0.75 4.35 4.67 1dhyA1 LEU 39 HB2 -0.15 0.06 -0.24 -0.04 1.64 1.27 1dhyA1 LEU 39 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.51 1dhyA1 LEU 39 HG -0.30 -0.12 -0.32 -0.04 1.64 0.87 1dhyA1 LEU 39 HD13 -0.25 0.05 -0.24 -0.04 0.93 0.44 1dhyA1 LEU 39 HD23 -0.93 0.01 -0.23 -0.04 0.89 -0.29 1dhyA1 TYR 40 H 0.30 0.35 0.33 -0.55 8.29 8.72 1dhyA1 TYR 40 HA 0.13 0.29 0.97 -0.75 4.56 5.20 1dhyA1 TYR 40 HB2 0.16 -0.07 0.07 -0.04 3.06 3.19 1dhyA1 TYR 40 HB3 0.14 0.02 -0.11 -0.04 2.98 2.99 1dhyA1 TYR 40 HD2 0.13 0.10 -0.28 -0.04 7.15 7.06 1dhyA1 TYR 40 HE2 0.10 -0.03 -0.13 -0.04 6.85 6.75 1dhyA1 ARG 41 H 0.26 0.84 0.31 -0.55 8.46 9.32 1dhyA1 ARG 41 HA 0.10 0.00 0.77 -0.75 4.34 4.47 1dhyA1 ARG 41 HB2 0.30 -0.00 0.02 -0.04 1.90 2.17 1dhyA1 ARG 41 HB3 0.10 0.06 0.01 -0.04 1.80 1.92 1dhyA1 ARG 41 HG2 0.12 0.05 -0.49 -0.04 1.67 1.31 1dhyA1 ARG 41 HG3 0.14 -0.09 -0.21 -0.04 1.67 1.47 1dhyA1 ARG 41 HD2 0.07 0.03 -0.06 -0.04 3.22 3.22 1dhyA1 ARG 41 HD3 0.12 -0.03 -0.11 -0.04 3.22 3.16 1dhyA1 ALA 42 H -0.14 0.03 0.14 -0.55 8.40 7.88 1dhyA1 ALA 42 HA -0.33 0.19 0.78 -0.75 4.34 4.23 1dhyA1 ALA 42 HB3 -0.32 0.01 -0.04 -0.04 1.41 1.02 1dhyA1 ASP 43 H -0.29 0.06 0.08 -0.55 8.40 7.70 1dhyA1 ASP 43 HA -0.44 0.17 0.49 -0.75 4.63 4.09 1dhyA1 ASP 43 HB2 -0.12 -0.14 0.26 -0.04 2.71 2.67 1dhyA1 ASP 43 HB3 -0.16 0.22 -0.00 -0.04 2.70 2.72 1dhyA1 GLN 44 H -0.16 0.10 0.15 -0.55 8.47 8.02 1dhyA1 GLN 44 HA -0.21 0.24 0.46 -0.75 4.36 4.09 1dhyA1 GLN 44 HB2 -1.10 -0.02 0.01 -0.04 2.15 0.99 1dhyA1 GLN 44 HB3 -0.39 0.01 0.09 -0.04 2.02 1.69 1dhyA1 GLN 44 HG2 -0.33 0.02 -0.37 -0.04 2.40 1.68 1dhyA1 GLN 44 HG3 -0.63 0.01 -0.05 -0.04 2.39 1.67 1dhyA1 GLN 44 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1dhyA1 GLN 44 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1dhyA1 ARG 45 H -0.13 -0.05 -0.11 -0.55 8.46 7.61 1dhyA1 ARG 45 HA -0.08 0.15 0.61 -0.75 4.34 4.26 1dhyA1 ARG 45 HB2 -0.12 -0.11 -0.00 -0.04 1.90 1.63 1dhyA1 ARG 45 HB3 -0.13 0.13 0.08 -0.04 1.80 1.84 1dhyA1 ARG 45 HG2 -0.08 -0.16 0.04 -0.04 1.67 1.44 1dhyA1 ARG 45 HG3 -0.10 0.09 0.05 -0.04 1.67 1.67 1dhyA1 ARG 45 HD2 -0.05 0.04 0.01 -0.04 3.22 3.17 1dhyA1 ARG 45 HD3 -0.04 0.15 0.01 -0.04 3.22 3.30 1dhyA1 ALA 46 H 0.01 0.61 0.25 -0.55 8.40 8.73 1dhyA1 ALA 46 HA 0.05 0.07 0.28 -0.75 4.34 3.99 1dhyA1 ALA 46 HB3 0.13 -0.01 -0.02 -0.04 1.41 1.47 1dhyA1 TRP 47 H 0.02 0.18 -0.37 -0.55 7.97 7.25 1dhyA1 TRP 47 HA -0.00 0.08 0.18 -0.75 4.62 4.13 1dhyA1 TRP 47 HB2 -0.04 -0.05 0.02 -0.04 3.23 3.12 1dhyA1 TRP 47 HB3 -0.06 0.03 -0.55 -0.04 3.23 2.62 1dhyA1 TRP 47 HD1 0.02 -0.08 -0.33 -0.04 7.22 6.79 1dhyA1 TRP 47 HE1 -0.08 0.01 -0.39 -0.04 10.20 9.69 1dhyA1 TRP 47 HE3 -0.12 -0.05 -0.24 -0.04 7.59 7.14 1dhyA1 TRP 47 HZ2 -0.87 -0.07 -0.23 -0.04 7.44 6.23 1dhyA1 TRP 47 HZ3 -0.24 0.84 -0.07 -0.04 7.13 7.62 1dhyA1 TRP 47 HH2 -0.80 -0.08 -0.07 -0.04 7.19 6.20 1dhyA1 ARG 48 H 0.23 0.37 0.32 -0.55 8.46 8.83 1dhyA1 ARG 48 HA -0.49 0.23 0.93 -0.75 4.34 4.26 1dhyA1 ARG 48 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 1dhyA1 ARG 48 HB3 -0.08 0.02 0.03 -0.04 1.80 1.72 1dhyA1 ARG 48 HG2 -0.14 -0.04 -0.50 -0.04 1.67 0.94 1dhyA1 ARG 48 HG3 -0.13 -0.15 -0.05 -0.04 1.67 1.29 1dhyA1 ARG 48 HD2 -0.12 0.03 0.12 -0.04 3.22 3.21 1dhyA1 ARG 48 HD3 -0.22 0.21 0.23 -0.04 3.22 3.40 1dhyA1 ILE 49 H 0.42 0.29 0.32 -0.55 8.25 8.73 1dhyA1 ILE 49 HA 0.29 0.32 1.03 -0.75 4.18 5.06 1dhyA1 ILE 49 HB 0.29 -0.03 0.06 -0.04 1.89 2.17 1dhyA1 ILE 49 HG12 0.13 0.06 -0.06 -0.04 1.49 1.58 1dhyA1 ILE 49 HG13 0.11 -0.10 -0.45 -0.04 1.21 0.73 1dhyA1 ILE 49 HG23 0.27 -0.00 -0.22 -0.04 0.93 0.94 1dhyA1 ILE 49 HD13 0.15 0.00 -0.14 -0.04 0.88 0.86 1dhyA1 ALA 50 H 0.29 0.62 0.40 -0.55 8.40 9.16 1dhyA1 ALA 50 HA 0.05 0.33 0.98 -0.75 4.34 4.94 1dhyA1 ALA 50 HB3 -0.16 -0.02 0.01 -0.04 1.41 1.20 1dhyA1 VAL 51 H 0.10 0.64 0.29 -0.55 8.24 8.72 1dhyA1 VAL 51 HA -0.06 0.14 0.97 -0.75 4.13 4.43 1dhyA1 VAL 51 HB 0.30 0.02 0.09 -0.04 2.12 2.49 1dhyA1 VAL 51 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 1dhyA1 VAL 51 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.69 1dhyA1 GLN 52 H -0.09 0.72 0.35 -0.55 8.47 8.90 1dhyA1 GLN 52 HA -0.02 0.24 0.83 -0.75 4.36 4.65 1dhyA1 GLN 52 HB2 -0.03 0.06 0.02 -0.04 2.15 2.17 1dhyA1 GLN 52 HB3 -0.03 -0.07 -0.16 -0.04 2.02 1.72 1dhyA1 GLN 52 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 1dhyA1 GLN 52 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 1dhyA1 GLN 52 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 1dhyA1 GLN 52 HE22 0.01 0.05 -0.10 -0.04 7.69 7.61 1dhyA1 PRO 53 HA -0.02 0.35 0.66 -0.51 4.44 4.92 1dhyA1 PRO 53 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 1dhyA1 PRO 53 HB3 0.00 0.01 0.15 -0.04 2.02 2.15 1dhyA1 PRO 53 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.08 1dhyA1 PRO 53 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1dhyA1 PRO 53 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 1dhyA1 PRO 53 HD3 -0.01 0.17 0.21 -0.04 3.65 3.99 1dhyA1 GLY 54 H -0.01 0.54 0.14 -0.55 8.43 8.55 1dhyA1 GLY 54 HA2 -0.01 0.05 0.38 -0.51 4.01 3.93 1dhyA1 GLY 54 HA3 -0.02 0.04 0.29 -0.51 4.01 3.82 1dhyA1 GLU 55 H -0.00 0.20 0.11 -0.55 8.60 8.36 1dhyA1 GLU 55 HA 0.01 0.12 0.50 -0.75 4.29 4.17 1dhyA1 GLU 55 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 1dhyA1 GLU 55 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 1dhyA1 GLU 55 HG2 0.00 -0.06 0.10 -0.04 2.34 2.35 1dhyA1 GLU 55 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 1dhyA1 LEU 56 H -0.00 -0.07 -0.41 -0.55 8.37 7.34 1dhyA1 LEU 56 HA 0.01 0.12 0.30 -0.75 4.35 4.02 1dhyA1 LEU 56 HB2 -0.00 -0.08 0.04 -0.04 1.64 1.56 1dhyA1 LEU 56 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1dhyA1 LEU 56 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 1dhyA1 LEU 56 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1dhyA1 LEU 56 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1dhyA1 ASP 57 H -0.01 0.15 -0.13 -0.55 8.40 7.87 1dhyA1 ASP 57 HA 0.01 -0.11 0.47 -0.75 4.63 4.25 1dhyA1 ASP 57 HB2 0.04 0.11 -0.31 -0.04 2.71 2.51 1dhyA1 ASP 57 HB3 0.08 0.08 0.32 -0.04 2.70 3.13 1dhyA1 ASP 58 H -0.01 0.33 0.07 -0.55 8.40 8.24 1dhyA1 ASP 58 HA 0.11 0.15 0.75 -0.75 4.63 4.89 1dhyA1 ASP 58 HB2 0.03 0.26 -0.48 -0.04 2.71 2.47 1dhyA1 ASP 58 HB3 -0.01 0.04 -0.20 -0.04 2.70 2.48 1dhyA1 LEU 59 H -0.06 0.12 0.13 -0.55 8.37 8.02 1dhyA1 LEU 59 HA -0.71 0.08 0.64 -0.75 4.35 3.61 1dhyA1 LEU 59 HB2 -0.42 -0.03 0.07 -0.04 1.64 1.22 1dhyA1 LEU 59 HB3 -0.26 -0.01 0.13 -0.04 1.64 1.46 1dhyA1 LEU 59 HG -0.45 0.00 -0.21 -0.04 1.64 0.94 1dhyA1 LEU 59 HD13 -1.06 0.07 0.07 -0.04 0.93 -0.02 1dhyA1 LEU 59 HD23 -0.71 -0.01 -0.11 -0.04 0.89 0.02 1dhyA1 ALA 60 H -0.43 0.40 0.42 -0.55 8.40 8.24 1dhyA1 ALA 60 HA -0.05 0.13 0.66 -0.75 4.34 4.33 1dhyA1 ALA 60 HB3 -0.04 -0.03 -0.12 -0.04 1.41 1.18 1dhyA1 TYR 61 H -0.49 0.32 0.19 -0.55 8.29 7.76 1dhyA1 TYR 61 HA -0.04 0.38 0.42 -0.75 4.56 4.57 1dhyA1 TYR 61 HB2 0.09 -0.02 -0.07 -0.04 3.06 3.02 1dhyA1 TYR 61 HB3 0.01 0.15 0.02 -0.04 2.98 3.13 1dhyA1 TYR 61 HD2 0.13 0.04 -0.46 -0.04 7.15 6.83 1dhyA1 TYR 61 HE2 0.00 0.02 -0.24 -0.04 6.85 6.59 1dhyA1 ALA 62 H 0.19 0.48 0.26 -0.55 8.40 8.78 1dhyA1 ALA 62 HA 0.01 0.17 0.96 -0.75 4.34 4.72 1dhyA1 ALA 62 HB3 0.08 0.00 0.01 -0.04 1.41 1.47 1dhyA1 GLY 63 H -0.09 0.73 0.30 -0.55 8.43 8.81 1dhyA1 GLY 63 HA2 -0.12 0.29 1.03 -0.51 4.01 4.70 1dhyA1 GLY 63 HA3 -1.58 -0.03 0.36 -0.51 4.01 2.25 1dhyA1 LEU 64 H 0.05 0.80 0.44 -0.55 8.37 9.11 1dhyA1 LEU 64 HA 0.00 0.14 0.90 -0.75 4.35 4.64 1dhyA1 LEU 64 HB2 0.05 -0.00 0.15 -0.04 1.64 1.80 1dhyA1 LEU 64 HB3 0.02 0.04 -0.01 -0.04 1.64 1.64 1dhyA1 LEU 64 HG 0.23 0.04 -0.08 -0.04 1.64 1.79 1dhyA1 LEU 64 HD13 0.20 -0.00 -0.23 -0.04 0.93 0.86 1dhyA1 LEU 64 HD23 0.18 0.01 -0.13 -0.04 0.89 0.91 1dhyA1 GLU 65 H -0.16 0.88 0.43 -0.55 8.60 9.20 1dhyA1 GLU 65 HA -0.81 0.20 0.95 -0.75 4.29 3.88 1dhyA1 GLU 65 HB2 -0.41 -0.07 -0.04 -0.04 2.09 1.53 1dhyA1 GLU 65 HB3 -0.21 0.01 0.03 -0.04 1.99 1.78 1dhyA1 GLU 65 HG2 -0.26 0.04 -0.22 -0.04 2.34 1.87 1dhyA1 GLU 65 HG3 -0.66 -0.01 -0.01 -0.04 2.34 1.61 1dhyA1 VAL 66 H -0.35 0.57 0.45 -0.55 8.24 8.36 1dhyA1 VAL 66 HA -0.13 0.18 0.94 -0.75 4.13 4.36 1dhyA1 VAL 66 HB -0.10 -0.07 0.11 -0.04 2.12 2.01 1dhyA1 VAL 66 HG13 -0.12 0.08 -0.13 -0.04 0.97 0.75 1dhyA1 VAL 66 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 1dhyA1 ASP 67 H -0.08 0.21 0.19 -0.55 8.40 8.17 1dhyA1 ASP 67 HA -0.02 0.16 0.57 -0.75 4.63 4.59 1dhyA1 ASP 67 HB2 -0.05 0.01 0.13 -0.04 2.71 2.75 1dhyA1 ASP 67 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 1dhyA1 ASP 68 H -0.09 0.22 0.01 -0.55 8.40 8.00 1dhyA1 ASP 68 HA -0.06 0.18 0.56 -0.75 4.63 4.55 1dhyA1 ASP 68 HB2 -0.14 -0.12 0.18 -0.04 2.71 2.58 1dhyA1 ASP 68 HB3 -0.05 0.27 0.01 -0.04 2.70 2.89 1dhyA1 ALA 69 H -0.52 0.24 0.15 -0.55 8.40 7.73 1dhyA1 ALA 69 HA -1.21 0.12 0.35 -0.75 4.34 2.85 1dhyA1 ALA 69 HB3 -0.41 0.05 0.08 -0.04 1.41 1.09 1dhyA1 ALA 70 H -0.20 0.11 -0.11 -0.55 8.40 7.65 1dhyA1 ALA 70 HA -0.10 0.13 0.49 -0.75 4.34 4.10 1dhyA1 ALA 70 HB3 -0.08 0.04 0.04 -0.04 1.41 1.36 1dhyA1 ALA 71 H -0.14 0.08 -0.21 -0.55 8.40 7.58 1dhyA1 ALA 71 HA -0.09 0.13 0.42 -0.75 4.34 4.05 1dhyA1 ALA 71 HB3 -0.10 0.05 0.08 -0.04 1.41 1.40 1dhyA1 LEU 72 H -0.17 0.19 -0.48 -0.55 8.37 7.36 1dhyA1 LEU 72 HA -0.07 0.10 0.29 -0.75 4.35 3.92 1dhyA1 LEU 72 HB2 -0.12 0.03 0.02 -0.04 1.64 1.53 1dhyA1 LEU 72 HB3 -0.07 0.14 0.04 -0.04 1.64 1.71 1dhyA1 LEU 72 HG 0.32 -0.07 -0.20 -0.04 1.64 1.65 1dhyA1 LEU 72 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 1dhyA1 LEU 72 HD23 0.03 0.05 -0.22 -0.04 0.89 0.71 1dhyA1 GLU 73 H -0.10 0.31 -0.20 -0.55 8.60 8.07 1dhyA1 GLU 73 HA -0.04 0.01 0.38 -0.75 4.29 3.89 1dhyA1 GLU 73 HB2 -0.06 0.12 0.20 -0.04 2.09 2.32 1dhyA1 GLU 73 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1dhyA1 GLU 73 HG2 -0.07 0.24 0.12 -0.04 2.34 2.59 1dhyA1 GLU 73 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1dhyA1 ARG 74 H -0.08 0.47 -0.23 -0.55 8.46 8.08 1dhyA1 ARG 74 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 1dhyA1 ARG 74 HB2 -0.08 0.12 0.12 -0.04 1.90 2.02 1dhyA1 ARG 74 HB3 -0.06 0.02 0.05 -0.04 1.80 1.77 1dhyA1 ARG 74 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.53 1dhyA1 ARG 74 HG3 -0.06 0.10 -0.02 -0.04 1.67 1.65 1dhyA1 ARG 74 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 1dhyA1 ARG 74 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1dhyA1 MET 75 H -0.10 0.37 -0.45 -0.55 8.47 7.73 1dhyA1 MET 75 HA -0.13 0.13 0.48 -0.75 4.52 4.25 1dhyA1 MET 75 HB2 -0.13 0.08 0.13 -0.04 2.15 2.19 1dhyA1 MET 75 HB3 -0.16 -0.05 -0.03 -0.04 2.03 1.74 1dhyA1 MET 75 HG2 -0.10 0.13 -0.05 -0.04 2.63 2.56 1dhyA1 MET 75 HG3 -0.11 -0.07 -0.10 -0.04 2.56 2.25 1dhyA1 MET 75 HE3 -0.14 -0.00 -0.02 -0.04 2.10 1.89 1dhyA1 ALA 76 H -0.15 0.42 -0.15 -0.55 8.40 7.97 1dhyA1 ALA 76 HA -0.71 0.01 0.31 -0.75 4.34 3.19 1dhyA1 ALA 76 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1dhyA1 ASP 77 H -0.06 0.48 -0.16 -0.55 8.40 8.11 1dhyA1 ASP 77 HA 0.03 -0.01 0.39 -0.75 4.63 4.29 1dhyA1 ASP 77 HB2 -0.04 0.15 0.13 -0.04 2.71 2.91 1dhyA1 ASP 77 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 1dhyA1 LYS 78 H -0.08 0.46 -0.24 -0.55 8.42 8.01 1dhyA1 LYS 78 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 1dhyA1 LYS 78 HB2 -0.09 0.16 0.22 -0.04 1.87 2.13 1dhyA1 LYS 78 HB3 -0.11 0.08 0.11 -0.04 1.79 1.82 1dhyA1 LYS 78 HG2 -0.09 -0.01 0.06 -0.04 1.46 1.38 1dhyA1 LYS 78 HG3 -0.06 -0.10 0.07 -0.04 1.46 1.33 1dhyA1 LYS 78 HD2 -0.08 -0.10 0.00 -0.04 1.69 1.47 1dhyA1 LYS 78 HD3 -0.11 0.12 0.05 -0.04 1.68 1.69 1dhyA1 LYS 78 HE2 -0.09 0.12 0.09 -0.04 2.99 3.08 1dhyA1 LYS 78 HE3 -0.07 -0.15 0.02 -0.04 2.99 2.75 1dhyA1 LEU 79 H -0.15 0.64 -0.17 -0.55 8.37 8.14 1dhyA1 LEU 79 HA -0.04 0.01 0.34 -0.75 4.35 3.91 1dhyA1 LEU 79 HB2 -0.45 0.07 0.09 -0.04 1.64 1.31 1dhyA1 LEU 79 HB3 0.07 0.07 -0.09 -0.04 1.64 1.66 1dhyA1 LEU 79 HG -0.25 0.19 -0.03 -0.04 1.64 1.51 1dhyA1 LEU 79 HD13 -0.36 -0.03 -0.19 -0.04 0.93 0.31 1dhyA1 LEU 79 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 1dhyA1 ARG 80 H 0.10 0.48 -0.17 -0.55 8.46 8.32 1dhyA1 ARG 80 HA 0.18 0.07 0.43 -0.75 4.34 4.27 1dhyA1 ARG 80 HB2 0.13 -0.08 0.07 -0.04 1.90 1.98 1dhyA1 ARG 80 HB3 0.30 0.12 0.13 -0.04 1.80 2.31 1dhyA1 ARG 80 HG2 0.06 0.27 0.22 -0.04 1.67 2.18 1dhyA1 ARG 80 HG3 0.05 -0.06 -0.14 -0.04 1.67 1.49 1dhyA1 ARG 80 HD2 0.08 -0.06 -0.02 -0.04 3.22 3.17 1dhyA1 ARG 80 HD3 0.05 -0.05 -0.00 -0.04 3.22 3.17 1dhyA1 GLN 81 H 0.03 0.75 -0.01 -0.55 8.47 8.70 1dhyA1 GLN 81 HA 0.02 -0.02 0.38 -0.75 4.36 3.98 1dhyA1 GLN 81 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1dhyA1 GLN 81 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.96 1dhyA1 GLN 81 HG2 0.00 -0.08 0.04 -0.04 2.40 2.32 1dhyA1 GLN 81 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 1dhyA1 GLN 81 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.83 1dhyA1 GLN 81 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1dhyA1 ALA 82 H 0.01 0.45 -0.38 -0.55 8.40 7.94 1dhyA1 ALA 82 HA 0.00 0.04 0.56 -0.75 4.34 4.18 1dhyA1 ALA 82 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1dhyA1 GLY 83 H 0.04 0.31 -0.67 -0.55 8.43 7.56 1dhyA1 GLY 83 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1dhyA1 GLY 83 HA3 0.02 -0.04 0.41 -0.51 4.01 3.89 1dhyA1 VAL 84 H 0.09 0.72 -0.01 -0.55 8.24 8.49 1dhyA1 VAL 84 HA 0.08 0.05 0.72 -0.75 4.13 4.23 1dhyA1 VAL 84 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 1dhyA1 VAL 84 HG13 0.22 0.01 0.01 -0.04 0.97 1.17 1dhyA1 VAL 84 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.92 1dhyA1 ALA 85 H 0.06 0.09 0.16 -0.55 8.40 8.16 1dhyA1 ALA 85 HA 0.01 0.08 0.56 -0.75 4.34 4.23 1dhyA1 ALA 85 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1dhyA1 PHE 86 H -0.26 0.25 0.25 -0.55 8.34 8.03 1dhyA1 PHE 86 HA 0.02 0.28 0.79 -0.75 4.62 4.96 1dhyA1 PHE 86 HB2 0.03 -0.05 0.03 -0.04 3.15 3.12 1dhyA1 PHE 86 HB3 0.03 0.07 -0.27 -0.04 3.06 2.85 1dhyA1 PHE 86 HD2 0.02 0.12 -0.29 -0.04 7.28 7.09 1dhyA1 PHE 86 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.23 1dhyA1 PHE 86 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1dhyA1 THR 87 H 0.26 0.49 0.37 -0.55 8.28 8.85 1dhyA1 THR 87 HA -0.04 0.09 0.83 -0.75 4.39 4.52 1dhyA1 THR 87 HB -0.02 0.05 -0.05 -0.04 4.32 4.26 1dhyA1 THR 87 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 1dhyA1 ARG 88 H 0.06 0.12 0.18 -0.55 8.46 8.27 1dhyA1 ARG 88 HA 0.14 0.18 0.90 -0.75 4.34 4.80 1dhyA1 ARG 88 HB2 0.06 -0.05 0.11 -0.04 1.90 1.97 1dhyA1 ARG 88 HB3 0.08 0.08 0.10 -0.04 1.80 2.02 1dhyA1 ARG 88 HG2 0.14 -0.04 0.05 -0.04 1.67 1.78 1dhyA1 ARG 88 HG3 0.08 -0.00 0.05 -0.04 1.67 1.75 1dhyA1 ARG 88 HD2 0.10 -0.01 0.04 -0.04 3.22 3.31 1dhyA1 ARG 88 HD3 0.16 0.04 0.04 -0.04 3.22 3.41 1dhyA1 GLY 89 H 0.08 0.70 0.35 -0.55 8.43 9.02 1dhyA1 GLY 89 HA2 0.03 0.04 0.57 -0.51 4.01 4.14 1dhyA1 GLY 89 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 1dhyA1 ASP 90 H 0.01 0.05 0.14 -0.55 8.40 8.05 1dhyA1 ASP 90 HA 0.02 0.27 0.73 -0.75 4.63 4.89 1dhyA1 ASP 90 HB2 -0.00 -0.07 0.17 -0.04 2.71 2.77 1dhyA1 ASP 90 HB3 0.00 0.15 0.08 -0.04 2.70 2.89 1dhyA1 GLU 91 H 0.00 0.20 0.14 -0.55 8.60 8.40 1dhyA1 GLU 91 HA 0.00 0.14 0.27 -0.75 4.29 3.95 1dhyA1 GLU 91 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 1dhyA1 GLU 91 HB3 -0.00 0.06 0.02 -0.04 1.99 2.03 1dhyA1 GLU 91 HG2 0.00 0.04 0.04 -0.04 2.34 2.39 1dhyA1 GLU 91 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1dhyA1 ALA 92 H -0.01 0.05 -0.23 -0.55 8.40 7.65 1dhyA1 ALA 92 HA -0.03 0.13 0.31 -0.75 4.34 3.99 1dhyA1 ALA 92 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1dhyA1 LEU 93 H -0.03 0.05 -0.18 -0.55 8.37 7.66 1dhyA1 LEU 93 HA -0.08 0.11 0.42 -0.75 4.35 4.05 1dhyA1 LEU 93 HB2 -0.03 -0.13 0.11 -0.04 1.64 1.55 1dhyA1 LEU 93 HB3 -0.02 0.07 -0.10 -0.04 1.64 1.55 1dhyA1 LEU 93 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 1dhyA1 LEU 93 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1dhyA1 LEU 93 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 1dhyA1 MET 94 H -0.01 0.60 -0.18 -0.55 8.47 8.33 1dhyA1 MET 94 HA 0.00 -0.00 0.19 -0.75 4.52 3.96 1dhyA1 MET 94 HB2 -0.00 0.03 -0.04 -0.04 2.15 2.09 1dhyA1 MET 94 HB3 -0.00 0.15 -0.16 -0.04 2.03 1.98 1dhyA1 MET 94 HG2 0.02 -0.07 -0.32 -0.04 2.63 2.22 1dhyA1 MET 94 HG3 0.02 -0.02 -0.28 -0.04 2.56 2.24 1dhyA1 MET 94 HE3 0.01 -0.02 -0.35 -0.04 2.10 1.70 1dhyA1 GLN 95 H -0.03 0.47 -0.27 -0.55 8.47 8.10 1dhyA1 GLN 95 HA -0.02 0.12 0.67 -0.75 4.36 4.39 1dhyA1 GLN 95 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1dhyA1 GLN 95 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 1dhyA1 GLN 95 HG2 -0.03 0.12 0.10 -0.04 2.40 2.55 1dhyA1 GLN 95 HG3 -0.05 0.02 -0.21 -0.04 2.39 2.11 1dhyA1 GLN 95 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1dhyA1 GLN 95 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.64 1dhyA1 GLN 96 H -0.07 0.25 -0.35 -0.55 8.47 7.75 1dhyA1 GLN 96 HA -0.14 0.04 0.46 -0.75 4.36 3.96 1dhyA1 GLN 96 HB2 -0.11 0.24 0.21 -0.04 2.15 2.45 1dhyA1 GLN 96 HB3 -0.17 0.01 -0.02 -0.04 2.02 1.81 1dhyA1 GLN 96 HG2 -0.16 -0.04 -0.06 -0.04 2.40 2.10 1dhyA1 GLN 96 HG3 -0.12 -0.07 -0.05 -0.04 2.39 2.11 1dhyA1 GLN 96 HE21 -0.28 -0.04 -0.04 -0.04 6.97 6.56 1dhyA1 GLN 96 HE22 -0.33 -0.01 -0.02 -0.04 7.69 7.29 1dhyA1 ARG 97 H -0.08 0.40 -0.24 -0.55 8.46 7.99 1dhyA1 ARG 97 HA -0.31 0.12 0.57 -0.75 4.34 3.96 1dhyA1 ARG 97 HB2 0.03 -0.00 -0.13 -0.04 1.90 1.75 1dhyA1 ARG 97 HB3 0.14 -0.04 -0.08 -0.04 1.80 1.77 1dhyA1 ARG 97 HG2 -0.12 0.06 -0.13 -0.04 1.67 1.44 1dhyA1 ARG 97 HG3 -0.01 -0.07 -0.18 -0.04 1.67 1.36 1dhyA1 ARG 97 HD2 -0.12 -0.04 -0.18 -0.04 3.22 2.84 1dhyA1 ARG 97 HD3 -0.06 0.03 -0.14 -0.04 3.22 3.01 1dhyA1 LYS 98 H -0.00 0.09 -0.47 -0.55 8.42 7.47 1dhyA1 LYS 98 HA 0.04 0.04 0.34 -0.75 4.32 3.98 1dhyA1 LYS 98 HB2 0.30 0.10 -0.34 -0.04 1.87 1.90 1dhyA1 LYS 98 HB3 0.11 -0.14 0.18 -0.04 1.79 1.90 1dhyA1 LYS 98 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1dhyA1 LYS 98 HG3 -0.00 0.18 -0.22 -0.04 1.46 1.37 1dhyA1 LYS 98 HD2 0.13 -0.00 -0.22 -0.04 1.69 1.56 1dhyA1 LYS 98 HD3 0.09 -0.07 -0.08 -0.04 1.68 1.58 1dhyA1 LYS 98 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1dhyA1 LYS 98 HE3 -0.10 0.10 -0.07 -0.04 2.99 2.87 1dhyA1 VAL 99 H 0.02 0.38 -0.03 -0.55 8.24 8.07 1dhyA1 VAL 99 HA 0.01 0.24 0.73 -0.75 4.13 4.36 1dhyA1 VAL 99 HB 0.07 -0.04 0.08 -0.04 2.12 2.18 1dhyA1 VAL 99 HG13 -0.12 0.04 -0.28 -0.04 0.97 0.57 1dhyA1 VAL 99 HG23 0.05 -0.04 -0.22 -0.04 0.95 0.70 1dhyA1 MET 100 H -0.27 0.63 0.34 -0.55 8.47 8.62 1dhyA1 MET 100 HA -0.13 0.21 1.04 -0.75 4.52 4.89 1dhyA1 MET 100 HB2 -0.93 -0.02 0.00 -0.04 2.15 1.17 1dhyA1 MET 100 HB3 -0.32 -0.10 0.04 -0.04 2.03 1.61 1dhyA1 MET 100 HG2 -0.07 0.00 -0.03 -0.04 2.63 2.49 1dhyA1 MET 100 HG3 -0.11 0.29 -0.02 -0.04 2.56 2.67 1dhyA1 MET 100 HE3 0.07 -0.00 0.02 -0.04 2.10 2.14 1dhyA1 GLY 101 H -0.25 0.31 0.20 -0.55 8.43 8.14 1dhyA1 GLY 101 HA2 0.11 0.14 0.59 -0.51 4.01 4.34 1dhyA1 GLY 101 HA3 0.33 -0.02 0.29 -0.51 4.01 4.10 1dhyA1 LEU 102 H 0.11 0.19 0.08 -0.55 8.37 8.22 1dhyA1 LEU 102 HA 0.16 0.38 0.89 -0.75 4.35 5.02 1dhyA1 LEU 102 HB2 0.10 0.06 -0.40 -0.04 1.64 1.37 1dhyA1 LEU 102 HB3 0.07 -0.11 -0.01 -0.04 1.64 1.55 1dhyA1 LEU 102 HG 0.08 -0.03 -0.29 -0.04 1.64 1.36 1dhyA1 LEU 102 HD13 0.16 0.05 -0.17 -0.04 0.93 0.93 1dhyA1 LEU 102 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.61 1dhyA1 LEU 103 H 0.10 0.73 0.35 -0.55 8.37 9.01 1dhyA1 LEU 103 HA 0.14 0.24 1.06 -0.75 4.35 5.04 1dhyA1 LEU 103 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.68 1dhyA1 LEU 103 HB3 -0.03 0.05 0.01 -0.04 1.64 1.64 1dhyA1 LEU 103 HG 0.02 -0.06 -0.10 -0.04 1.64 1.46 1dhyA1 LEU 103 HD13 -0.29 0.03 -0.09 -0.04 0.93 0.54 1dhyA1 LEU 103 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 1dhyA1 CYS 104 H 0.16 0.77 0.36 -0.55 8.50 9.24 1dhyA1 CYS 104 HA 0.10 0.28 1.17 -0.75 4.58 5.38 1dhyA1 CYS 104 HB2 0.07 -0.07 0.10 -0.04 2.97 3.03 1dhyA1 CYS 104 HB3 0.06 0.08 0.08 -0.04 2.97 3.15 1dhyA1 LEU 105 H 0.10 0.67 0.33 -0.55 8.37 8.93 1dhyA1 LEU 105 HA 0.11 0.13 0.53 -0.75 4.35 4.36 1dhyA1 LEU 105 HB2 0.14 0.04 0.23 -0.04 1.64 2.01 1dhyA1 LEU 105 HB3 0.18 0.02 -0.02 -0.04 1.64 1.78 1dhyA1 LEU 105 HG 0.13 -0.04 -0.26 -0.04 1.64 1.43 1dhyA1 LEU 105 HD13 0.19 0.02 -0.15 -0.04 0.93 0.96 1dhyA1 LEU 105 HD23 0.06 -0.03 -0.31 -0.04 0.89 0.57 1dhyA1 GLN 106 H 0.06 0.38 0.20 -0.55 8.47 8.56 1dhyA1 GLN 106 HA 0.04 0.12 0.71 -0.75 4.36 4.47 1dhyA1 GLN 106 HB2 -0.02 -0.00 -0.24 -0.04 2.15 1.84 1dhyA1 GLN 106 HB3 0.02 0.03 -0.24 -0.04 2.02 1.78 1dhyA1 GLN 106 HG2 -0.01 -0.07 -0.13 -0.04 2.40 2.14 1dhyA1 GLN 106 HG3 -0.08 0.09 -0.13 -0.04 2.39 2.22 1dhyA1 GLN 106 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 1dhyA1 GLN 106 HE22 -0.09 0.02 -0.06 -0.04 7.69 7.52 1dhyA1 ASP 107 H -0.06 0.44 0.22 -0.55 8.40 8.45 1dhyA1 ASP 107 HA -1.24 0.11 0.63 -0.75 4.63 3.38 1dhyA1 ASP 107 HB2 -0.65 -0.01 0.17 -0.04 2.71 2.18 1dhyA1 ASP 107 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1dhyA1 PRO 108 HA -0.45 0.11 0.58 -0.51 4.44 4.17 1dhyA1 PRO 108 HB2 -1.84 -0.01 -0.08 -0.04 2.28 0.31 1dhyA1 PRO 108 HB3 -0.71 0.03 0.11 -0.04 2.02 1.41 1dhyA1 PRO 108 HG2 -0.57 0.05 -0.01 -0.04 2.03 1.46 1dhyA1 PRO 108 HG3 -0.62 0.10 0.08 -0.04 2.03 1.55 1dhyA1 PRO 108 HD2 -0.64 0.06 0.17 -0.04 3.68 3.23 1dhyA1 PRO 108 HD3 -1.80 0.12 0.22 -0.04 3.65 2.15 1dhyA1 PHE 109 H -0.25 0.13 0.09 -0.55 8.34 7.76 1dhyA1 PHE 109 HA -0.04 -0.00 0.35 -0.75 4.62 4.18 1dhyA1 PHE 109 HB2 -0.04 0.22 0.17 -0.04 3.15 3.46 1dhyA1 PHE 109 HB3 -0.02 0.03 0.16 -0.04 3.06 3.19 1dhyA1 PHE 109 HD2 -0.03 0.08 -0.04 -0.04 7.28 7.24 1dhyA1 PHE 109 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 1dhyA1 PHE 109 HZ -0.04 -0.06 0.01 -0.04 7.32 7.19 1dhyA1 GLY 110 H -0.07 0.23 -0.78 -0.55 8.43 7.27 1dhyA1 GLY 110 HA2 -0.01 -0.00 0.15 -0.51 4.01 3.63 1dhyA1 GLY 110 HA3 0.03 0.12 0.32 -0.51 4.01 3.97 1dhyA1 LEU 111 H 0.02 0.12 -0.09 -0.55 8.37 7.87 1dhyA1 LEU 111 HA 0.04 0.26 0.72 -0.75 4.35 4.61 1dhyA1 LEU 111 HB2 0.11 0.03 0.02 -0.04 1.64 1.76 1dhyA1 LEU 111 HB3 0.12 -0.13 0.03 -0.04 1.64 1.63 1dhyA1 LEU 111 HG 0.06 0.00 -0.06 -0.04 1.64 1.61 1dhyA1 LEU 111 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 1dhyA1 LEU 111 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.71 1dhyA1 PRO 112 HA 0.06 0.19 0.75 -0.51 4.44 4.94 1dhyA1 PRO 112 HB2 0.12 0.00 0.27 -0.04 2.28 2.64 1dhyA1 PRO 112 HB3 0.06 -0.01 0.14 -0.04 2.02 2.16 1dhyA1 PRO 112 HG2 0.05 0.08 0.18 -0.04 2.03 2.30 1dhyA1 PRO 112 HG3 0.04 -0.01 0.06 -0.04 2.03 2.07 1dhyA1 PRO 112 HD2 0.04 0.13 0.14 -0.04 3.68 3.95 1dhyA1 PRO 112 HD3 0.03 0.35 0.37 -0.04 3.65 4.36 1dhyA1 LEU 113 H 0.10 0.47 0.26 -0.55 8.37 8.66 1dhyA1 LEU 113 HA 0.16 0.15 0.91 -0.75 4.35 4.82 1dhyA1 LEU 113 HB2 0.14 -0.05 -0.10 -0.04 1.64 1.59 1dhyA1 LEU 113 HB3 0.15 0.00 -0.16 -0.04 1.64 1.59 1dhyA1 LEU 113 HG 0.24 0.00 -0.10 -0.04 1.64 1.74 1dhyA1 LEU 113 HD13 0.25 0.02 -0.15 -0.04 0.93 1.00 1dhyA1 LEU 113 HD23 0.21 0.02 -0.12 -0.04 0.89 0.95 1dhyA1 GLU 114 H 0.15 0.69 0.37 -0.55 8.60 9.27 1dhyA1 GLU 114 HA 0.13 0.31 1.07 -0.75 4.29 5.04 1dhyA1 GLU 114 HB2 0.27 -0.04 0.05 -0.04 2.09 2.32 1dhyA1 GLU 114 HB3 0.21 -0.01 -0.05 -0.04 1.99 2.10 1dhyA1 GLU 114 HG2 0.09 0.05 -0.08 -0.04 2.34 2.35 1dhyA1 GLU 114 HG3 0.14 -0.03 -0.47 -0.04 2.34 1.94 1dhyA1 ILE 115 H 0.10 0.61 0.30 -0.55 8.25 8.71 1dhyA1 ILE 115 HA 0.05 0.38 1.06 -0.75 4.18 4.91 1dhyA1 ILE 115 HB 0.00 -0.09 0.16 -0.04 1.89 1.92 1dhyA1 ILE 115 HG12 0.02 0.04 -0.07 -0.04 1.49 1.44 1dhyA1 ILE 115 HG13 0.05 -0.07 -0.23 -0.04 1.21 0.91 1dhyA1 ILE 115 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.74 1dhyA1 ILE 115 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 1dhyA1 TYR 116 H -0.12 0.52 0.32 -0.55 8.29 8.46 1dhyA1 TYR 116 HA 0.09 0.22 0.99 -0.75 4.56 5.10 1dhyA1 TYR 116 HB2 0.06 0.05 0.14 -0.04 3.06 3.27 1dhyA1 TYR 116 HB3 0.11 -0.06 -0.24 -0.04 2.98 2.74 1dhyA1 TYR 116 HD2 -0.06 0.04 -0.29 -0.04 7.15 6.79 1dhyA1 TYR 116 HE2 -0.27 -0.05 -0.27 -0.04 6.85 6.22 1dhyA1 TYR 117 H 0.14 0.35 0.32 -0.55 8.29 8.55 1dhyA1 TYR 117 HA -0.12 0.29 0.71 -0.75 4.56 4.69 1dhyA1 TYR 117 HB2 -0.04 0.02 -0.09 -0.04 3.06 2.90 1dhyA1 TYR 117 HB3 -0.04 0.02 -0.32 -0.04 2.98 2.60 1dhyA1 TYR 117 HD2 0.03 0.03 -0.15 -0.04 7.15 7.01 1dhyA1 TYR 117 HE2 0.03 0.06 -0.12 -0.04 6.85 6.78 1dhyA1 GLY 118 H 0.19 0.21 0.10 -0.55 8.43 8.39 1dhyA1 GLY 118 HA2 0.09 0.09 0.38 -0.51 4.01 4.05 1dhyA1 GLY 118 HA3 -0.16 -0.03 0.38 -0.51 4.01 3.69 1dhyA1 PRO 119 HA 0.06 0.31 0.67 -0.51 4.44 4.97 1dhyA1 PRO 119 HB2 0.03 0.08 0.02 -0.04 2.28 2.37 1dhyA1 PRO 119 HB3 0.21 0.00 0.00 -0.04 2.02 2.20 1dhyA1 PRO 119 HG2 0.09 0.01 -0.06 -0.04 2.03 2.03 1dhyA1 PRO 119 HG3 0.16 0.03 -0.02 -0.04 2.03 2.16 1dhyA1 PRO 119 HD2 0.11 0.03 0.18 -0.04 3.68 3.96 1dhyA1 PRO 119 HD3 0.24 0.07 -0.05 -0.04 3.65 3.87 1dhyA1 ALA 120 H 0.05 0.32 0.28 -0.55 8.40 8.50 1dhyA1 ALA 120 HA 0.06 0.09 0.71 -0.75 4.34 4.45 1dhyA1 ALA 120 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1dhyA1 GLU 121 H 0.08 0.23 0.23 -0.55 8.60 8.59 1dhyA1 GLU 121 HA -0.04 0.17 0.93 -0.75 4.29 4.60 1dhyA1 GLU 121 HB2 0.14 -0.01 0.07 -0.04 2.09 2.25 1dhyA1 GLU 121 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.81 1dhyA1 GLU 121 HG2 -0.06 -0.01 -0.19 -0.04 2.34 2.04 1dhyA1 GLU 121 HG3 0.04 0.06 -0.43 -0.04 2.34 1.97 1dhyA1 ILE 122 H -0.14 0.79 0.13 -0.55 8.25 8.48 1dhyA1 ILE 122 HA 0.16 0.11 0.96 -0.75 4.18 4.66 1dhyA1 ILE 122 HB -0.26 -0.05 0.07 -0.04 1.89 1.61 1dhyA1 ILE 122 HG12 -0.03 -0.03 -0.17 -0.04 1.49 1.21 1dhyA1 ILE 122 HG13 -0.09 0.09 0.06 -0.04 1.21 1.23 1dhyA1 ILE 122 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.76 1dhyA1 ILE 122 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1dhyA1 PHE 123 H 0.34 0.17 -0.04 -0.55 8.34 8.26 1dhyA1 PHE 123 HA 0.05 0.12 0.30 -0.75 4.62 4.34 1dhyA1 PHE 123 HB2 0.10 -0.01 0.05 -0.04 3.15 3.26 1dhyA1 PHE 123 HB3 0.07 0.04 0.01 -0.04 3.06 3.14 1dhyA1 PHE 123 HD2 0.06 0.03 -0.00 -0.04 7.28 7.32 1dhyA1 PHE 123 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 1dhyA1 PHE 123 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1dhyA1 HIS 124 H 0.44 0.06 -0.24 -0.55 8.41 8.12 1dhyA1 HIS 124 HA 0.10 0.10 0.50 -0.75 4.63 4.57 1dhyA1 HIS 124 HB2 0.06 0.02 0.11 -0.04 3.26 3.41 1dhyA1 HIS 124 HB3 0.08 -0.05 0.06 -0.04 3.20 3.26 1dhyA1 HIS 124 HD2 0.04 0.01 -0.12 -0.04 6.97 6.85 1dhyA1 HIS 124 HE1 0.05 0.04 0.01 -0.04 7.75 7.82 1dhyA1 GLU 125 H -0.20 0.26 -0.77 -0.55 8.60 7.34 1dhyA1 GLU 125 HA -0.06 0.14 0.70 -0.75 4.29 4.32 1dhyA1 GLU 125 HB2 -0.46 -0.13 -0.14 -0.04 2.09 1.32 1dhyA1 GLU 125 HB3 -0.21 0.06 0.15 -0.04 1.99 1.96 1dhyA1 GLU 125 HG2 -0.05 0.05 -0.02 -0.04 2.34 2.28 1dhyA1 GLU 125 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1dhyA1 PRO 126 HA 0.07 -0.07 0.39 -0.51 4.44 4.31 1dhyA1 PRO 126 HB2 0.07 0.10 -0.05 -0.04 2.28 2.36 1dhyA1 PRO 126 HB3 0.09 -0.02 0.10 -0.04 2.02 2.15 1dhyA1 PRO 126 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1dhyA1 PRO 126 HG3 0.05 -0.01 0.01 -0.04 2.03 2.04 1dhyA1 PRO 126 HD2 0.02 0.13 -0.05 -0.04 3.68 3.74 1dhyA1 PRO 126 HD3 0.06 0.18 -0.17 -0.04 3.65 3.69 1dhyA1 PHE 127 H 0.21 -0.02 0.08 -0.55 8.34 8.06 1dhyA1 PHE 127 HA 0.02 0.08 0.38 -0.75 4.62 4.34 1dhyA1 PHE 127 HB2 0.01 0.16 -0.04 -0.04 3.15 3.24 1dhyA1 PHE 127 HB3 0.03 -0.09 0.04 -0.04 3.06 3.00 1dhyA1 PHE 127 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.14 1dhyA1 PHE 127 HE2 0.13 0.00 -0.09 -0.04 7.38 7.39 1dhyA1 PHE 127 HZ 0.34 0.07 -0.06 -0.04 7.32 7.63 1dhyA1 LEU 128 H -0.44 0.20 0.06 -0.55 8.37 7.65 1dhyA1 LEU 128 HA -0.33 0.12 0.73 -0.75 4.35 4.12 1dhyA1 LEU 128 HB2 -0.12 0.08 -0.12 -0.04 1.64 1.43 1dhyA1 LEU 128 HB3 -0.15 -0.04 0.14 -0.04 1.64 1.55 1dhyA1 LEU 128 HG -0.06 -0.04 -0.03 -0.04 1.64 1.46 1dhyA1 LEU 128 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 1dhyA1 LEU 128 HD23 -0.09 0.02 0.02 -0.04 0.89 0.80 1dhyA1 PRO 129 HA -0.20 0.12 0.47 -0.51 4.44 4.32 1dhyA1 PRO 129 HB2 0.01 0.17 0.23 -0.04 2.28 2.65 1dhyA1 PRO 129 HB3 0.06 -0.03 0.16 -0.04 2.02 2.17 1dhyA1 PRO 129 HG2 -0.11 -0.03 0.07 -0.04 2.03 1.91 1dhyA1 PRO 129 HG3 -0.05 0.14 0.16 -0.04 2.03 2.24 1dhyA1 PRO 129 HD2 -0.25 0.06 0.20 -0.04 3.68 3.65 1dhyA1 PRO 129 HD3 -0.52 0.10 0.01 -0.04 3.65 3.20 1dhyA1 SER 130 H 0.04 0.41 0.00 -0.55 8.46 8.37 1dhyA1 SER 130 HA -0.03 0.09 0.69 -0.75 4.49 4.48 1dhyA1 SER 130 HB2 0.02 0.23 -0.06 -0.04 3.95 4.09 1dhyA1 SER 130 HB3 0.00 -0.14 0.00 -0.04 3.93 3.75 1dhyA1 ALA 131 H -0.00 0.27 -0.01 -0.55 8.40 8.11 1dhyA1 ALA 131 HA -0.05 0.10 0.53 -0.75 4.34 4.17 1dhyA1 ALA 131 HB3 -0.04 0.04 -0.12 -0.04 1.41 1.24 1dhyA1 PRO 132 HA -0.07 0.07 0.53 -0.51 4.44 4.45 1dhyA1 PRO 132 HB2 -0.30 -0.02 0.18 -0.04 2.28 2.09 1dhyA1 PRO 132 HB3 -0.22 -0.02 0.04 -0.04 2.02 1.78 1dhyA1 PRO 132 HG2 -0.21 0.01 0.06 -0.04 2.03 1.84 1dhyA1 PRO 132 HG3 -0.13 0.05 -0.00 -0.04 2.03 1.90 1dhyA1 PRO 132 HD2 -0.11 0.12 0.14 -0.04 3.68 3.79 1dhyA1 PRO 132 HD3 -0.09 0.16 0.17 -0.04 3.65 3.85 1dhyA1 VAL 133 H -0.02 0.45 0.27 -0.55 8.24 8.40 1dhyA1 VAL 133 HA 0.04 0.02 0.81 -0.75 4.13 4.24 1dhyA1 VAL 133 HB -0.00 0.07 0.08 -0.04 2.12 2.22 1dhyA1 VAL 133 HG13 -0.28 -0.09 0.01 -0.04 0.97 0.56 1dhyA1 VAL 133 HG23 0.15 0.07 -0.24 -0.04 0.95 0.89 1dhyA1 SER 134 H 0.01 0.04 0.16 -0.55 8.46 8.12 1dhyA1 SER 134 HA 0.02 0.13 0.51 -0.75 4.49 4.40 1dhyA1 SER 134 HB2 0.03 0.05 0.05 -0.04 3.95 4.05 1dhyA1 SER 134 HB3 0.03 -0.02 0.11 -0.04 3.93 4.00 1dhyA1 GLY 135 H -0.13 0.04 -0.00 -0.55 8.43 7.79 1dhyA1 GLY 135 HA2 0.00 0.16 0.20 -0.51 4.01 3.86 1dhyA1 GLY 135 HA3 0.01 0.14 0.65 -0.51 4.01 4.30 1dhyA1 PHE 136 H 0.06 0.26 0.24 -0.55 8.34 8.34 1dhyA1 PHE 136 HA -0.02 0.25 1.06 -0.75 4.62 5.16 1dhyA1 PHE 136 HB2 -0.12 0.07 0.09 -0.04 3.15 3.15 1dhyA1 PHE 136 HB3 -0.08 0.07 0.05 -0.04 3.06 3.06 1dhyA1 PHE 136 HD2 -0.16 0.11 -0.09 -0.04 7.28 7.09 1dhyA1 PHE 136 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.20 1dhyA1 PHE 136 HZ 0.26 0.19 -0.19 -0.04 7.32 7.54 1dhyA1 VAL 137 H 0.12 0.72 0.25 -0.55 8.24 8.78 1dhyA1 VAL 137 HA 0.04 0.01 0.73 -0.75 4.13 4.16 1dhyA1 VAL 137 HB 0.02 0.03 0.15 -0.04 2.12 2.28 1dhyA1 VAL 137 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1dhyA1 VAL 137 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 1dhyA1 THR 138 H 0.02 0.06 -0.05 -0.55 8.28 7.76 1dhyA1 THR 138 HA -0.00 0.62 0.78 -0.75 4.39 5.03 1dhyA1 THR 138 HB -0.03 0.03 -0.09 -0.04 4.32 4.19 1dhyA1 THR 138 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.86 1dhyA1 GLY 139 H -0.01 0.08 0.10 -0.55 8.43 8.06 1dhyA1 GLY 139 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1dhyA1 GLY 139 HA3 0.01 0.02 0.47 -0.51 4.01 4.00 1dhyA1 ASP 140 H -0.00 0.13 0.23 -0.55 8.40 8.21 1dhyA1 ASP 140 HA -0.02 0.07 0.33 -0.75 4.63 4.27 1dhyA1 ASP 140 HB2 -0.02 0.05 0.15 -0.04 2.71 2.84 1dhyA1 ASP 140 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.77 1dhyA1 GLN 141 H -0.01 0.39 -0.31 -0.55 8.47 7.99 1dhyA1 GLN 141 HA -0.03 0.05 0.65 -0.75 4.36 4.29 1dhyA1 GLN 141 HB2 -0.01 0.24 0.01 -0.04 2.15 2.34 1dhyA1 GLN 141 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1dhyA1 GLN 141 HG2 -0.04 -0.17 -0.04 -0.04 2.40 2.11 1dhyA1 GLN 141 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 1dhyA1 GLN 141 HE21 -0.04 0.06 -0.13 -0.04 6.97 6.82 1dhyA1 GLN 141 HE22 -0.03 -0.05 -0.08 -0.04 7.69 7.49 1dhyA1 GLY 142 H -0.02 0.28 -0.57 -0.55 8.43 7.57 1dhyA1 GLY 142 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 1dhyA1 GLY 142 HA3 -0.01 0.10 0.48 -0.51 4.01 4.08 1dhyA1 ILE 143 H -0.00 0.52 0.27 -0.55 8.25 8.48 1dhyA1 ILE 143 HA -0.04 -0.03 0.32 -0.75 4.18 3.68 1dhyA1 ILE 143 HB -0.03 0.09 -0.02 -0.04 1.89 1.89 1dhyA1 ILE 143 HG12 -0.00 0.00 -0.14 -0.04 1.49 1.31 1dhyA1 ILE 143 HG13 0.01 0.02 -0.20 -0.04 1.21 0.99 1dhyA1 ILE 143 HG23 0.05 0.01 -0.29 -0.04 0.93 0.66 1dhyA1 ILE 143 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.72 1dhyA1 GLY 144 H 0.04 0.22 0.01 -0.55 8.43 8.16 1dhyA1 GLY 144 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 1dhyA1 GLY 144 HA3 -0.01 0.28 0.69 -0.51 4.01 4.46 1dhyA1 HIS 145 H -0.13 0.25 0.32 -0.55 8.41 8.31 1dhyA1 HIS 145 HA 0.04 0.24 0.65 -0.75 4.63 4.81 1dhyA1 HIS 145 HB2 -0.14 -0.07 -0.31 -0.04 3.26 2.70 1dhyA1 HIS 145 HB3 -0.16 0.27 -0.07 -0.04 3.20 3.19 1dhyA1 HIS 145 HD2 -0.26 0.07 -0.16 -0.04 6.97 6.57 1dhyA1 HIS 145 HE1 0.46 -0.03 -0.28 -0.04 7.75 7.85 1dhyA1 PHE 146 H -0.08 0.48 0.26 -0.55 8.34 8.45 1dhyA1 PHE 146 HA 0.14 0.25 0.76 -0.75 4.62 5.01 1dhyA1 PHE 146 HB2 0.10 0.01 0.14 -0.04 3.15 3.36 1dhyA1 PHE 146 HB3 0.15 -0.01 0.04 -0.04 3.06 3.20 1dhyA1 PHE 146 HD2 0.02 -0.01 -0.24 -0.04 7.28 7.02 1dhyA1 PHE 146 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.28 1dhyA1 PHE 146 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.23 1dhyA1 VAL 147 H 0.11 0.41 0.28 -0.55 8.24 8.50 1dhyA1 VAL 147 HA -0.09 0.19 1.01 -0.75 4.13 4.48 1dhyA1 VAL 147 HB 0.01 -0.14 0.22 -0.04 2.12 2.16 1dhyA1 VAL 147 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 1dhyA1 VAL 147 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 1dhyA1 ARG 148 H -0.12 0.61 0.31 -0.55 8.46 8.71 1dhyA1 ARG 148 HA 0.17 0.24 0.93 -0.75 4.34 4.93 1dhyA1 ARG 148 HB2 0.11 -0.06 0.09 -0.04 1.90 2.00 1dhyA1 ARG 148 HB3 -0.15 -0.02 0.23 -0.04 1.80 1.81 1dhyA1 ARG 148 HG2 0.08 -0.11 -0.06 -0.04 1.67 1.55 1dhyA1 ARG 148 HG3 0.06 0.12 -0.31 -0.04 1.67 1.50 1dhyA1 ARG 148 HD2 0.17 0.31 0.12 -0.04 3.22 3.78 1dhyA1 ARG 148 HD3 0.31 -0.11 -0.01 -0.04 3.22 3.37 1dhyA1 CYS 149 H 0.08 0.52 0.19 -0.55 8.50 8.74 1dhyA1 CYS 149 HA -0.11 0.22 0.89 -0.75 4.58 4.83 1dhyA1 CYS 149 HB2 0.06 0.21 0.20 -0.04 2.97 3.40 1dhyA1 CYS 149 HB3 0.05 0.04 0.13 -0.04 2.97 3.15 1dhyA1 VAL 150 H -0.18 0.41 0.20 -0.55 8.24 8.12 1dhyA1 VAL 150 HA -0.27 0.29 0.87 -0.75 4.13 4.27 1dhyA1 VAL 150 HB -0.58 -0.08 -0.05 -0.04 2.12 1.37 1dhyA1 VAL 150 HG13 0.10 0.02 -0.26 -0.04 0.97 0.79 1dhyA1 VAL 150 HG23 -0.16 -0.04 -0.31 -0.04 0.95 0.41 1dhyA1 PRO 151 HA -0.20 0.14 0.41 -0.51 4.44 4.28 1dhyA1 PRO 151 HB2 -0.38 -0.04 -0.01 -0.04 2.28 1.81 1dhyA1 PRO 151 HB3 -0.17 0.05 0.06 -0.04 2.02 1.92 1dhyA1 PRO 151 HG2 -0.29 0.02 0.07 -0.04 2.03 1.79 1dhyA1 PRO 151 HG3 -0.21 0.13 0.04 -0.04 2.03 1.94 1dhyA1 PRO 151 HD2 -2.13 0.00 0.16 -0.04 3.68 1.67 1dhyA1 PRO 151 HD3 -0.55 0.28 0.22 -0.04 3.65 3.56 1dhyA1 ASP 152 H -0.75 0.16 -0.18 -0.55 8.40 7.09 1dhyA1 ASP 152 HA -0.11 0.21 0.84 -0.75 4.63 4.82 1dhyA1 ASP 152 HB2 -0.02 0.14 -0.10 -0.04 2.71 2.68 1dhyA1 ASP 152 HB3 0.16 -0.02 0.08 -0.04 2.70 2.87 1dhyA1 THR 153 H -0.10 0.27 0.06 -0.55 8.28 7.96 1dhyA1 THR 153 HA -0.11 0.09 0.26 -0.75 4.39 3.88 1dhyA1 THR 153 HB -0.15 -0.01 0.12 -0.04 4.32 4.24 1dhyA1 THR 153 HG23 -0.49 0.03 -0.08 -0.04 1.22 0.64 1dhyA1 ALA 154 H -0.05 0.14 -0.04 -0.55 8.40 7.90 1dhyA1 ALA 154 HA -0.05 0.10 0.36 -0.75 4.34 3.99 1dhyA1 ALA 154 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1dhyA1 LYS 155 H 0.08 0.08 -0.37 -0.55 8.42 7.66 1dhyA1 LYS 155 HA 0.05 0.10 0.49 -0.75 4.32 4.21 1dhyA1 LYS 155 HB2 0.14 -0.03 0.05 -0.04 1.87 1.99 1dhyA1 LYS 155 HB3 0.43 0.08 0.07 -0.04 1.79 2.32 1dhyA1 LYS 155 HG2 -0.17 -0.01 -0.06 -0.04 1.46 1.18 1dhyA1 LYS 155 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.33 1dhyA1 LYS 155 HD2 -0.07 0.03 0.00 -0.04 1.69 1.62 1dhyA1 LYS 155 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1dhyA1 LYS 155 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1dhyA1 LYS 155 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.02 1dhyA1 ALA 156 H 0.24 0.43 -0.08 -0.55 8.40 8.45 1dhyA1 ALA 156 HA 0.20 0.03 0.42 -0.75 4.34 4.24 1dhyA1 ALA 156 HB3 0.27 0.02 0.07 -0.04 1.41 1.73 1dhyA1 MET 157 H 0.03 0.73 -0.08 -0.55 8.47 8.61 1dhyA1 MET 157 HA 0.05 -0.01 0.30 -0.75 4.52 4.11 1dhyA1 MET 157 HB2 -0.04 0.05 0.15 -0.04 2.15 2.27 1dhyA1 MET 157 HB3 -0.01 -0.00 -0.10 -0.04 2.03 1.88 1dhyA1 MET 157 HG2 -0.25 0.04 -0.03 -0.04 2.63 2.35 1dhyA1 MET 157 HG3 -0.21 -0.03 -0.08 -0.04 2.56 2.20 1dhyA1 MET 157 HE3 0.05 0.00 -0.08 -0.04 2.10 2.03 1dhyA1 ALA 158 H 0.05 0.49 -0.17 -0.55 8.40 8.22 1dhyA1 ALA 158 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 1dhyA1 ALA 158 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1dhyA1 PHE 159 H 0.16 0.44 -0.20 -0.55 8.34 8.18 1dhyA1 PHE 159 HA -0.10 0.03 0.53 -0.75 4.62 4.32 1dhyA1 PHE 159 HB2 -0.17 0.00 0.14 -0.04 3.15 3.08 1dhyA1 PHE 159 HB3 -0.21 0.09 0.23 -0.04 3.06 3.13 1dhyA1 PHE 159 HD2 -0.68 0.02 -0.03 -0.04 7.28 6.55 1dhyA1 PHE 159 HE2 -0.36 0.01 -0.06 -0.04 7.38 6.92 1dhyA1 PHE 159 HZ -0.15 -0.00 -0.17 -0.04 7.32 6.95 1dhyA1 TYR 160 H 0.22 0.63 0.04 -0.55 8.29 8.63 1dhyA1 TYR 160 HA -0.08 -0.01 0.30 -0.75 4.56 4.01 1dhyA1 TYR 160 HB2 -0.07 0.09 0.08 -0.04 3.06 3.12 1dhyA1 TYR 160 HB3 -0.27 -0.03 -0.06 -0.04 2.98 2.57 1dhyA1 TYR 160 HD2 -0.21 0.09 -0.03 -0.04 7.15 6.96 1dhyA1 TYR 160 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.79 1dhyA1 THR 161 H 0.08 0.60 -0.16 -0.55 8.28 8.25 1dhyA1 THR 161 HA 0.11 0.13 0.67 -0.75 4.39 4.54 1dhyA1 THR 161 HB 0.02 0.07 0.02 -0.04 4.32 4.39 1dhyA1 THR 161 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.06 1dhyA1 GLU 162 H -0.01 0.36 0.09 -0.55 8.60 8.49 1dhyA1 GLU 162 HA -0.03 0.05 0.50 -0.75 4.29 4.06 1dhyA1 GLU 162 HB2 -0.03 0.35 0.26 -0.04 2.09 2.63 1dhyA1 GLU 162 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1dhyA1 GLU 162 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1dhyA1 GLU 162 HG3 -0.00 -0.07 0.09 -0.04 2.34 2.32 1dhyA1 VAL 163 H -0.20 0.38 0.09 -0.55 8.24 7.96 1dhyA1 VAL 163 HA -0.15 0.22 0.98 -0.75 4.13 4.44 1dhyA1 VAL 163 HB -0.17 0.01 0.03 -0.04 2.12 1.94 1dhyA1 VAL 163 HG13 -0.21 0.02 0.10 -0.04 0.97 0.84 1dhyA1 VAL 163 HG23 -0.55 -0.02 -0.18 -0.04 0.95 0.15 1dhyA1 LEU 164 H -0.33 0.37 -0.02 -0.55 8.37 7.85 1dhyA1 LEU 164 HA -0.16 0.06 0.51 -0.75 4.35 4.00 1dhyA1 LEU 164 HB2 0.09 0.14 0.16 -0.04 1.64 1.99 1dhyA1 LEU 164 HB3 0.22 -0.07 0.02 -0.04 1.64 1.77 1dhyA1 LEU 164 HG -0.82 -0.01 -0.12 -0.04 1.64 0.65 1dhyA1 LEU 164 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.79 1dhyA1 LEU 164 HD23 -0.14 0.01 -0.14 -0.04 0.89 0.58 1dhyA1 GLY 165 H -0.03 0.12 -0.33 -0.55 8.43 7.64 1dhyA1 GLY 165 HA2 -0.05 0.17 0.34 -0.51 4.01 3.96 1dhyA1 GLY 165 HA3 -0.10 0.15 0.60 -0.51 4.01 4.15 1dhyA1 PHE 166 H 0.26 0.44 0.15 -0.55 8.34 8.64 1dhyA1 PHE 166 HA -0.10 0.18 0.59 -0.75 4.62 4.53 1dhyA1 PHE 166 HB2 0.00 -0.06 -0.29 -0.04 3.15 2.76 1dhyA1 PHE 166 HB3 -0.11 -0.08 -0.17 -0.04 3.06 2.66 1dhyA1 PHE 166 HD2 -0.03 0.07 -0.25 -0.04 7.28 7.03 1dhyA1 PHE 166 HE2 0.01 -0.07 -0.15 -0.04 7.38 7.12 1dhyA1 PHE 166 HZ -0.01 -0.06 -0.18 -0.04 7.32 7.04 1dhyA1 VAL 167 H -0.20 0.65 0.33 -0.55 8.24 8.47 1dhyA1 VAL 167 HA -0.08 0.09 0.86 -0.75 4.13 4.24 1dhyA1 VAL 167 HB -0.60 0.02 0.08 -0.04 2.12 1.58 1dhyA1 VAL 167 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 1dhyA1 VAL 167 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 1dhyA1 LEU 168 H -0.03 0.12 0.11 -0.55 8.37 8.02 1dhyA1 LEU 168 HA -0.03 0.09 0.63 -0.75 4.35 4.29 1dhyA1 LEU 168 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 1dhyA1 LEU 168 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 1dhyA1 LEU 168 HG 0.13 0.02 -0.33 -0.04 1.64 1.42 1dhyA1 LEU 168 HD13 0.11 0.07 -0.03 -0.04 0.93 1.04 1dhyA1 LEU 168 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.84 1dhyA1 SER 169 H 0.03 0.69 0.47 -0.55 8.46 9.11 1dhyA1 SER 169 HA 0.07 0.14 0.74 -0.75 4.49 4.69 1dhyA1 SER 169 HB2 -0.17 -0.08 0.14 -0.04 3.95 3.80 1dhyA1 SER 169 HB3 -0.50 -0.05 -0.02 -0.04 3.93 3.31 1dhyA1 ASP 170 H 0.21 0.26 0.35 -0.55 8.40 8.67 1dhyA1 ASP 170 HA 0.21 0.06 0.53 -0.75 4.63 4.68 1dhyA1 ASP 170 HB2 0.28 0.13 0.20 -0.04 2.71 3.28 1dhyA1 ASP 170 HB3 0.36 0.00 0.24 -0.04 2.70 3.27 1dhyA1 ILE 171 H 0.12 0.54 0.41 -0.55 8.25 8.77 1dhyA1 ILE 171 HA 0.11 0.33 1.12 -0.75 4.18 4.99 1dhyA1 ILE 171 HB -0.04 -0.05 0.08 -0.04 1.89 1.84 1dhyA1 ILE 171 HG12 -0.61 0.04 -0.10 -0.04 1.49 0.78 1dhyA1 ILE 171 HG13 -0.06 -0.10 -0.26 -0.04 1.21 0.75 1dhyA1 ILE 171 HG23 -0.20 0.03 -0.18 -0.04 0.93 0.54 1dhyA1 ILE 171 HD13 -0.09 -0.00 -0.09 -0.04 0.88 0.66 1dhyA1 ILE 172 H 0.17 0.61 0.29 -0.55 8.25 8.77 1dhyA1 ILE 172 HA 0.15 0.31 0.86 -0.75 4.18 4.74 1dhyA1 ILE 172 HB 0.36 -0.06 0.04 -0.04 1.89 2.19 1dhyA1 ILE 172 HG12 0.07 0.05 -0.09 -0.04 1.49 1.48 1dhyA1 ILE 172 HG13 -0.07 -0.03 -0.35 -0.04 1.21 0.71 1dhyA1 ILE 172 HG23 0.12 -0.01 -0.60 -0.04 0.93 0.40 1dhyA1 ILE 172 HD13 -0.22 -0.04 -0.07 -0.04 0.88 0.51 1dhyA1 ASP 173 H 0.07 0.50 0.14 -0.55 8.40 8.57 1dhyA1 ASP 173 HA 0.05 0.08 0.59 -0.75 4.63 4.59 1dhyA1 ASP 173 HB2 0.05 -0.01 0.20 -0.04 2.71 2.90 1dhyA1 ASP 173 HB3 0.04 0.09 -0.05 -0.04 2.70 2.74 1dhyA1 ILE 174 H 0.10 0.50 0.15 -0.55 8.25 8.45 1dhyA1 ILE 174 HA 0.10 0.01 0.29 -0.75 4.18 3.83 1dhyA1 ILE 174 HB 0.25 0.19 0.19 -0.04 1.89 2.47 1dhyA1 ILE 174 HG12 0.18 -0.09 -0.10 -0.04 1.49 1.44 1dhyA1 ILE 174 HG13 0.17 0.09 0.03 -0.04 1.21 1.45 1dhyA1 ILE 174 HG23 0.10 -0.02 0.01 -0.04 0.93 0.98 1dhyA1 ILE 174 HD13 0.31 -0.01 -0.04 -0.04 0.88 1.10 1dhyA1 VAL 182 HA 0.03 -0.03 0.31 -0.75 4.13 3.69 1dhyA1 VAL 182 HB 0.21 -0.04 0.01 -0.04 2.12 2.26 1dhyA1 VAL 182 HG13 -0.14 -0.04 -0.29 -0.04 0.97 0.46 1dhyA1 VAL 182 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 1dhyA1 PRO 183 HA 0.02 0.22 0.80 -0.51 4.44 4.97 1dhyA1 PRO 183 HB2 -0.07 0.00 -0.03 -0.04 2.28 2.14 1dhyA1 PRO 183 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 1dhyA1 PRO 183 HG2 0.19 -0.04 0.19 -0.04 2.03 2.33 1dhyA1 PRO 183 HG3 0.09 0.00 0.08 -0.04 2.03 2.17 1dhyA1 PRO 183 HD2 0.03 0.03 0.21 -0.04 3.68 3.90 1dhyA1 PRO 183 HD3 0.04 0.15 0.16 -0.04 3.65 3.95 1dhyA1 ALA 184 H 0.01 0.56 0.48 -0.55 8.40 8.90 1dhyA1 ALA 184 HA -0.19 0.20 0.82 -0.75 4.34 4.41 1dhyA1 ALA 184 HB3 -0.26 -0.03 0.07 -0.04 1.41 1.15 1dhyA1 HIS 185 H -0.19 0.62 0.39 -0.55 8.41 8.69 1dhyA1 HIS 185 HA -0.03 0.21 0.99 -0.75 4.63 5.04 1dhyA1 HIS 185 HB2 -0.19 -0.07 0.19 -0.04 3.26 3.16 1dhyA1 HIS 185 HB3 -0.09 0.02 -0.02 -0.04 3.20 3.07 1dhyA1 HIS 185 HD2 -0.01 -0.00 -0.07 -0.04 6.97 6.84 1dhyA1 HIS 185 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.64 1dhyA1 PHE 186 H 0.23 0.65 0.38 -0.55 8.34 9.04 1dhyA1 PHE 186 HA -0.19 0.16 1.06 -0.75 4.62 4.89 1dhyA1 PHE 186 HB2 -0.11 -0.06 0.17 -0.04 3.15 3.12 1dhyA1 PHE 186 HB3 -0.40 0.05 0.01 -0.04 3.06 2.68 1dhyA1 PHE 186 HD2 -0.79 0.18 -0.09 -0.04 7.28 6.53 1dhyA1 PHE 186 HE2 -0.17 0.01 -0.13 -0.04 7.38 7.04 1dhyA1 PHE 186 HZ -0.09 -0.01 -0.12 -0.04 7.32 7.06 1dhyA1 LEU 187 H -0.07 0.75 0.49 -0.55 8.37 9.00 1dhyA1 LEU 187 HA -0.08 0.22 1.11 -0.75 4.35 4.84 1dhyA1 LEU 187 HB2 -0.13 -0.07 0.01 -0.04 1.64 1.41 1dhyA1 LEU 187 HB3 0.04 0.06 -0.15 -0.04 1.64 1.55 1dhyA1 LEU 187 HG -0.14 -0.05 -0.35 -0.04 1.64 1.05 1dhyA1 LEU 187 HD13 -0.27 -0.01 -0.19 -0.04 0.93 0.41 1dhyA1 LEU 187 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.55 1dhyA1 HIS 188 H -0.44 0.82 0.41 -0.55 8.41 8.66 1dhyA1 HIS 188 HA 0.02 -0.04 0.97 -0.75 4.63 4.83 1dhyA1 HIS 188 HB2 -0.17 0.08 0.08 -0.04 3.26 3.21 1dhyA1 HIS 188 HB3 -0.26 0.39 -0.11 -0.04 3.20 3.18 1dhyA1 HIS 188 HD2 -0.15 -0.06 -0.32 -0.04 6.97 6.41 1dhyA1 HIS 188 HE1 -0.28 0.08 -0.19 -0.04 7.75 7.32 1dhyA1 CYS 189 H 0.00 0.11 0.14 -0.55 8.50 8.20 1dhyA1 CYS 189 HA -0.19 0.19 0.66 -0.75 4.58 4.49 1dhyA1 CYS 189 HB2 -0.46 0.34 0.11 -0.04 2.97 2.92 1dhyA1 CYS 189 HB3 -1.03 -0.04 -0.17 -0.04 2.97 1.69 1dhyA1 ASN 190 H 0.02 0.25 0.20 -0.55 8.53 8.44 1dhyA1 ASN 190 HA -0.06 0.09 0.31 -0.75 4.76 4.35 1dhyA1 ASN 190 HB2 -0.06 -0.25 0.24 -0.04 2.88 2.77 1dhyA1 ASN 190 HB3 -0.07 0.40 0.38 -0.04 2.79 3.46 1dhyA1 ASN 190 HD21 -0.04 -0.18 0.02 -0.04 7.03 6.78 1dhyA1 ASN 190 HD22 -0.07 0.82 0.29 -0.04 7.74 8.74 1dhyA1 GLY 191 H -0.07 0.14 0.10 -0.55 8.43 8.05 1dhyA1 GLY 191 HA2 -0.14 0.21 0.36 -0.51 4.01 3.92 1dhyA1 GLY 191 HA3 -0.08 -0.01 0.28 -0.51 4.01 3.69 1dhyA1 ARG 192 H -0.06 0.04 -0.26 -0.55 8.46 7.63 1dhyA1 ARG 192 HA -0.05 0.03 0.42 -0.75 4.34 3.99 1dhyA1 ARG 192 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1dhyA1 ARG 192 HB3 -0.02 -0.05 -0.04 -0.04 1.80 1.65 1dhyA1 ARG 192 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.46 1dhyA1 ARG 192 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 1dhyA1 ARG 192 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 1dhyA1 ARG 192 HD3 0.06 -0.11 -0.14 -0.04 3.22 2.99 1dhyA1 HIS 193 H -0.00 0.23 0.22 -0.55 8.41 8.32 1dhyA1 HIS 193 HA -0.40 0.01 0.29 -0.75 4.63 3.79 1dhyA1 HIS 193 HB2 -0.13 0.29 0.14 -0.04 3.26 3.53 1dhyA1 HIS 193 HB3 -0.01 -0.13 0.03 -0.04 3.20 3.05 1dhyA1 HIS 193 HD2 -0.44 0.06 -0.11 -0.04 6.97 6.43 1dhyA1 HIS 193 HE1 -0.31 -0.08 -0.22 -0.04 7.75 7.09 1dhyA1 HIS 194 H 0.01 0.13 -0.30 -0.55 8.41 7.70 1dhyA1 HIS 194 HA -0.04 0.25 0.34 -0.75 4.63 4.42 1dhyA1 HIS 194 HB2 -0.01 0.10 0.11 -0.04 3.26 3.42 1dhyA1 HIS 194 HB3 -0.02 0.02 -0.27 -0.04 3.20 2.89 1dhyA1 HIS 194 HD2 -0.17 0.02 -0.49 -0.04 6.97 6.28 1dhyA1 HIS 194 HE1 -0.23 -0.07 -0.16 -0.04 7.75 7.25 1dhyA1 THR 195 H 0.12 0.61 0.45 -0.55 8.28 8.91 1dhyA1 THR 195 HA 0.05 0.27 1.01 -0.75 4.39 4.97 1dhyA1 THR 195 HB 0.34 0.02 0.07 -0.04 4.32 4.71 1dhyA1 THR 195 HG23 0.11 0.01 0.07 -0.04 1.22 1.36 1dhyA1 ILE 196 H -0.03 0.38 0.34 -0.55 8.25 8.39 1dhyA1 ILE 196 HA -0.51 0.25 1.00 -0.75 4.18 4.17 1dhyA1 ILE 196 HB -0.74 0.02 -0.15 -0.04 1.89 0.97 1dhyA1 ILE 196 HG12 -1.19 -0.03 -0.07 -0.04 1.49 0.16 1dhyA1 ILE 196 HG13 -0.69 -0.01 -0.24 -0.04 1.21 0.23 1dhyA1 ILE 196 HG23 -0.85 -0.01 -0.07 -0.04 0.93 -0.05 1dhyA1 ILE 196 HD13 -0.99 0.04 0.11 -0.04 0.88 -0.00 1dhyA1 ALA 197 H -0.31 0.53 0.47 -0.55 8.40 8.53 1dhyA1 ALA 197 HA -0.43 0.29 1.03 -0.75 4.34 4.48 1dhyA1 ALA 197 HB3 -0.51 -0.03 0.01 -0.04 1.41 0.84 1dhyA1 LEU 198 H -0.36 0.68 0.36 -0.55 8.37 8.50 1dhyA1 LEU 198 HA -0.26 0.31 1.01 -0.75 4.35 4.66 1dhyA1 LEU 198 HB2 -0.22 0.01 0.18 -0.04 1.64 1.56 1dhyA1 LEU 198 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.35 1dhyA1 LEU 198 HG -0.09 -0.06 -0.08 -0.04 1.64 1.38 1dhyA1 LEU 198 HD13 -0.37 0.03 -0.13 -0.04 0.93 0.41 1dhyA1 LEU 198 HD23 -0.23 0.00 -0.18 -0.04 0.89 0.44 1dhyA1 ALA 199 H -0.29 0.69 0.34 -0.55 8.40 8.60 1dhyA1 ALA 199 HA -0.34 0.16 0.75 -0.75 4.34 4.16 1dhyA1 ALA 199 HB3 -0.98 0.01 -0.12 -0.04 1.41 0.27 1dhyA1 ALA 200 H -0.27 0.19 0.02 -0.55 8.40 7.79 1dhyA1 ALA 200 HA -0.18 0.36 0.82 -0.75 4.34 4.58 1dhyA1 ALA 200 HB3 -0.11 -0.03 0.14 -0.04 1.41 1.37 1dhyA1 PHE 201 H -0.18 0.30 -0.12 -0.55 8.34 7.78 1dhyA1 PHE 201 HA -0.01 0.16 0.60 -0.75 4.62 4.62 1dhyA1 PHE 201 HB2 0.02 0.02 0.03 -0.04 3.15 3.18 1dhyA1 PHE 201 HB3 0.04 0.02 -0.10 -0.04 3.06 2.98 1dhyA1 PHE 201 HD2 0.00 0.07 -0.12 -0.04 7.28 7.19 1dhyA1 PHE 201 HE2 -0.13 0.02 -0.10 -0.04 7.38 7.13 1dhyA1 PHE 201 HZ -0.10 -0.04 -0.08 -0.04 7.32 7.07 1dhyA1 PRO 202 HA 0.06 0.17 0.46 -0.51 4.44 4.62 1dhyA1 PRO 202 HB2 0.04 -0.00 0.20 -0.04 2.28 2.48 1dhyA1 PRO 202 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1dhyA1 PRO 202 HG2 0.05 0.02 -0.00 -0.04 2.03 2.05 1dhyA1 PRO 202 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1dhyA1 PRO 202 HD2 0.17 0.05 0.15 -0.04 3.68 4.01 1dhyA1 PRO 202 HD3 0.14 0.21 0.17 -0.04 3.65 4.13 1dhyA1 ILE 203 H 0.14 0.32 -0.51 -0.55 8.25 7.65 1dhyA1 ILE 203 HA 0.06 0.23 1.01 -0.75 4.18 4.72 1dhyA1 ILE 203 HB 0.09 0.05 0.02 -0.04 1.89 2.01 1dhyA1 ILE 203 HG12 0.25 -0.10 -0.08 -0.04 1.49 1.52 1dhyA1 ILE 203 HG13 0.16 0.03 0.00 -0.04 1.21 1.37 1dhyA1 ILE 203 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.86 1dhyA1 ILE 203 HD13 0.19 0.00 -0.09 -0.04 0.88 0.95 1dhyA1 PRO 204 HA 0.04 0.10 0.43 -0.51 4.44 4.50 1dhyA1 PRO 204 HB2 0.03 0.02 0.22 -0.04 2.28 2.50 1dhyA1 PRO 204 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1dhyA1 PRO 204 HG2 0.04 0.07 -0.04 -0.04 2.03 2.06 1dhyA1 PRO 204 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 1dhyA1 PRO 204 HD2 0.05 0.09 0.16 -0.04 3.68 3.93 1dhyA1 PRO 204 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 1dhyA1 LYS 205 H 0.07 0.49 -0.47 -0.55 8.42 7.96 1dhyA1 LYS 205 HA 0.06 0.16 0.92 -0.75 4.32 4.70 1dhyA1 LYS 205 HB2 0.10 0.04 -0.08 -0.04 1.87 1.89 1dhyA1 LYS 205 HB3 0.09 -0.10 0.07 -0.04 1.79 1.81 1dhyA1 LYS 205 HG2 0.06 -0.13 -0.55 -0.04 1.46 0.80 1dhyA1 LYS 205 HG3 0.07 0.04 -0.15 -0.04 1.46 1.38 1dhyA1 LYS 205 HD2 0.08 -0.04 0.07 -0.04 1.69 1.76 1dhyA1 LYS 205 HD3 0.06 0.06 0.14 -0.04 1.68 1.89 1dhyA1 LYS 205 HE2 0.05 -0.09 -0.04 -0.04 2.99 2.87 1dhyA1 LYS 205 HE3 0.06 0.25 0.05 -0.04 2.99 3.31 1dhyA1 ARG 206 H 0.05 0.10 0.19 -0.55 8.46 8.25 1dhyA1 ARG 206 HA 0.06 0.19 0.53 -0.75 4.34 4.37 1dhyA1 ARG 206 HB2 0.00 -0.12 0.15 -0.04 1.90 1.89 1dhyA1 ARG 206 HB3 0.03 -0.00 0.07 -0.04 1.80 1.86 1dhyA1 ARG 206 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 1dhyA1 ARG 206 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 1dhyA1 ARG 206 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 1dhyA1 ARG 206 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 1dhyA1 ILE 207 H 0.10 0.11 0.05 -0.55 8.25 7.96 1dhyA1 ILE 207 HA 0.18 0.27 1.11 -0.75 4.18 4.99 1dhyA1 ILE 207 HB 0.23 -0.03 0.11 -0.04 1.89 2.16 1dhyA1 ILE 207 HG12 0.10 -0.13 0.01 -0.04 1.49 1.43 1dhyA1 ILE 207 HG13 0.22 0.07 -0.37 -0.04 1.21 1.09 1dhyA1 ILE 207 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1dhyA1 ILE 207 HD13 0.20 -0.00 -0.17 -0.04 0.88 0.87 1dhyA1 HIS 208 H 0.30 0.51 0.37 -0.55 8.41 9.04 1dhyA1 HIS 208 HA 0.20 0.26 0.91 -0.75 4.63 5.24 1dhyA1 HIS 208 HB2 0.34 0.01 0.01 -0.04 3.26 3.58 1dhyA1 HIS 208 HB3 0.27 -0.06 0.11 -0.04 3.20 3.47 1dhyA1 HIS 208 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 1dhyA1 HIS 208 HE1 -0.06 -0.03 -0.14 -0.04 7.75 7.47 1dhyA1 HIS 209 H 0.27 0.09 0.29 -0.55 8.41 8.51 1dhyA1 HIS 209 HA 0.30 0.26 0.49 -0.75 4.63 4.93 1dhyA1 HIS 209 HB2 0.23 0.10 -0.15 -0.04 3.26 3.40 1dhyA1 HIS 209 HB3 0.25 0.11 -0.24 -0.04 3.20 3.28 1dhyA1 HIS 209 HD2 0.20 0.08 -0.65 -0.04 6.97 6.56 1dhyA1 HIS 209 HE1 0.38 -0.02 -0.18 -0.04 7.75 7.88 1dhyA1 PHE 210 H 0.41 0.42 0.35 -0.55 8.34 8.97 1dhyA1 PHE 210 HA 0.22 0.28 1.05 -0.75 4.62 5.42 1dhyA1 PHE 210 HB2 0.17 0.05 0.09 -0.04 3.15 3.41 1dhyA1 PHE 210 HB3 0.24 -0.06 0.01 -0.04 3.06 3.21 1dhyA1 PHE 210 HD2 0.21 0.03 -0.12 -0.04 7.28 7.36 1dhyA1 PHE 210 HE2 0.15 0.01 -0.17 -0.04 7.38 7.32 1dhyA1 PHE 210 HZ 0.19 -0.00 -0.14 -0.04 7.32 7.33 1dhyA1 MET 211 H 0.04 0.39 0.32 -0.55 8.47 8.67 1dhyA1 MET 211 HA -0.26 0.24 1.23 -0.75 4.52 4.98 1dhyA1 MET 211 HB2 -0.16 -0.04 -0.26 -0.04 2.15 1.65 1dhyA1 MET 211 HB3 -0.95 -0.05 0.01 -0.04 2.03 1.00 1dhyA1 MET 211 HG2 -0.22 0.25 -0.11 -0.04 2.63 2.51 1dhyA1 MET 211 HG3 -0.11 -0.10 -0.23 -0.04 2.56 2.09 1dhyA1 MET 211 HE3 -0.02 -0.01 -0.26 -0.04 2.10 1.77 1dhyA1 LEU 212 H -0.25 0.54 0.41 -0.55 8.37 8.53 1dhyA1 LEU 212 HA -0.12 0.27 0.93 -0.75 4.35 4.68 1dhyA1 LEU 212 HB2 -0.28 -0.03 0.14 -0.04 1.64 1.43 1dhyA1 LEU 212 HB3 -0.30 0.02 0.05 -0.04 1.64 1.37 1dhyA1 LEU 212 HG -0.03 -0.09 -0.23 -0.04 1.64 1.25 1dhyA1 LEU 212 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1dhyA1 LEU 212 HD23 -0.13 0.05 -0.05 -0.04 0.89 0.72 1dhyA1 GLN 213 H -0.02 0.30 0.21 -0.55 8.47 8.42 1dhyA1 GLN 213 HA -0.09 0.21 0.96 -0.75 4.36 4.69 1dhyA1 GLN 213 HB2 -0.04 0.01 0.00 -0.04 2.15 2.08 1dhyA1 GLN 213 HB3 0.01 0.01 0.22 -0.04 2.02 2.22 1dhyA1 GLN 213 HG2 -0.00 0.10 -0.03 -0.04 2.40 2.42 1dhyA1 GLN 213 HG3 -0.04 -0.07 -0.16 -0.04 2.39 2.08 1dhyA1 GLN 213 HE21 -0.08 0.02 -0.04 -0.04 6.97 6.84 1dhyA1 GLN 213 HE22 -0.10 -0.06 -0.01 -0.04 7.69 7.49 1dhyA1 ALA 214 H -0.05 0.66 0.41 -0.55 8.40 8.88 1dhyA1 ALA 214 HA -0.13 0.28 0.94 -0.75 4.34 4.68 1dhyA1 ALA 214 HB3 -0.00 -0.03 0.14 -0.04 1.41 1.47 1dhyA1 ASN 215 H 0.00 0.34 0.23 -0.55 8.53 8.55 1dhyA1 ASN 215 HA 0.18 0.15 0.47 -0.75 4.76 4.81 1dhyA1 ASN 215 HB2 0.06 -0.09 0.04 -0.04 2.88 2.85 1dhyA1 ASN 215 HB3 0.12 -0.00 -0.02 -0.04 2.79 2.85 1dhyA1 ASN 215 HD21 0.04 0.08 -0.15 -0.04 7.03 6.97 1dhyA1 ASN 215 HD22 0.03 -0.00 -0.28 -0.04 7.74 7.44 1dhyA1 THR 216 H 0.11 0.07 0.02 -0.55 8.28 7.94 1dhyA1 THR 216 HA -0.20 0.35 1.03 -0.75 4.39 4.82 1dhyA1 THR 216 HB -0.21 -0.04 0.14 -0.04 4.32 4.17 1dhyA1 THR 216 HG23 0.03 0.05 -0.15 -0.04 1.22 1.11 1dhyA1 ILE 217 H -1.02 0.24 0.18 -0.55 8.25 7.10 1dhyA1 ILE 217 HA -0.69 0.16 0.37 -0.75 4.18 3.27 1dhyA1 ILE 217 HB -1.39 0.08 0.11 -0.04 1.89 0.65 1dhyA1 ILE 217 HG12 -0.24 -0.01 -0.08 -0.04 1.49 1.11 1dhyA1 ILE 217 HG13 -0.28 -0.01 0.11 -0.04 1.21 0.99 1dhyA1 ILE 217 HG23 -0.41 0.01 0.02 -0.04 0.93 0.51 1dhyA1 ILE 217 HD13 -0.10 0.03 -0.01 -0.04 0.88 0.76 1dhyA1 ASP 218 H -0.26 0.08 -0.14 -0.55 8.40 7.54 1dhyA1 ASP 218 HA -0.26 0.11 0.41 -0.75 4.63 4.13 1dhyA1 ASP 218 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.62 1dhyA1 ASP 218 HB3 -0.12 0.09 -0.02 -0.04 2.70 2.60 1dhyA1 ASP 219 H -0.01 0.08 -0.34 -0.55 8.40 7.58 1dhyA1 ASP 219 HA 0.20 0.17 0.48 -0.75 4.63 4.73 1dhyA1 ASP 219 HB2 0.16 0.22 0.19 -0.04 2.71 3.23 1dhyA1 ASP 219 HB3 0.29 0.13 0.08 -0.04 2.70 3.15 1dhyA1 VAL 220 H 0.13 0.22 -0.28 -0.55 8.24 7.75 1dhyA1 VAL 220 HA 0.48 0.08 0.38 -0.75 4.13 4.32 1dhyA1 VAL 220 HB 0.12 0.10 0.12 -0.04 2.12 2.42 1dhyA1 VAL 220 HG13 0.44 0.01 -0.10 -0.04 0.97 1.29 1dhyA1 VAL 220 HG23 0.34 0.04 -0.11 -0.04 0.95 1.18 1dhyA1 GLY 221 H -0.05 0.49 -0.03 -0.55 8.43 8.30 1dhyA1 GLY 221 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 1dhyA1 GLY 221 HA3 -0.18 0.02 0.32 -0.51 4.01 3.66 1dhyA1 TYR 222 H -0.05 0.70 -0.10 -0.55 8.29 8.29 1dhyA1 TYR 222 HA -0.04 -0.02 0.51 -0.75 4.56 4.26 1dhyA1 TYR 222 HB2 -0.03 0.14 0.23 -0.04 3.06 3.35 1dhyA1 TYR 222 HB3 -0.05 0.03 0.08 -0.04 2.98 3.01 1dhyA1 TYR 222 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.02 1dhyA1 TYR 222 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 1dhyA1 ALA 223 H 0.01 0.52 -0.13 -0.55 8.40 8.25 1dhyA1 ALA 223 HA -0.15 0.10 0.37 -0.75 4.34 3.91 1dhyA1 ALA 223 HB3 -0.56 0.02 0.14 -0.04 1.41 0.97 1dhyA1 PHE 224 H -0.04 0.58 -0.17 -0.55 8.34 8.15 1dhyA1 PHE 224 HA -1.26 -0.01 0.31 -0.75 4.62 2.90 1dhyA1 PHE 224 HB2 -0.78 0.00 0.07 -0.04 3.15 2.40 1dhyA1 PHE 224 HB3 -0.32 0.16 0.14 -0.04 3.06 3.00 1dhyA1 PHE 224 HD2 -0.58 0.03 -0.14 -0.04 7.28 6.55 1dhyA1 PHE 224 HE2 -0.07 0.06 0.04 -0.04 7.38 7.37 1dhyA1 PHE 224 HZ -0.05 0.01 -0.01 -0.04 7.32 7.22 1dhyA1 ASP 225 H 0.02 0.45 -0.19 -0.55 8.40 8.13 1dhyA1 ASP 225 HA -0.04 -0.01 0.50 -0.75 4.63 4.33 1dhyA1 ASP 225 HB2 0.05 0.19 0.21 -0.04 2.71 3.12 1dhyA1 ASP 225 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1dhyA1 ARG 226 H -0.07 0.53 -0.07 -0.55 8.46 8.30 1dhyA1 ARG 226 HA -0.05 -0.00 0.46 -0.75 4.34 3.99 1dhyA1 ARG 226 HB2 -0.10 0.15 0.22 -0.04 1.90 2.12 1dhyA1 ARG 226 HB3 -0.08 -0.01 0.07 -0.04 1.80 1.74 1dhyA1 ARG 226 HG2 -0.04 -0.11 0.07 -0.04 1.67 1.54 1dhyA1 ARG 226 HG3 -0.04 0.14 0.06 -0.04 1.67 1.80 1dhyA1 ARG 226 HD2 -0.07 0.10 0.10 -0.04 3.22 3.31 1dhyA1 ARG 226 HD3 -0.07 -0.11 0.03 -0.04 3.22 3.03 1dhyA1 LEU 227 H -0.17 0.67 -0.10 -0.55 8.37 8.22 1dhyA1 LEU 227 HA -0.05 0.06 0.36 -0.75 4.35 3.97 1dhyA1 LEU 227 HB2 -0.12 0.16 0.06 -0.04 1.64 1.70 1dhyA1 LEU 227 HB3 -0.05 -0.12 -0.16 -0.04 1.64 1.27 1dhyA1 LEU 227 HG 0.18 -0.06 -0.15 -0.04 1.64 1.58 1dhyA1 LEU 227 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1dhyA1 LEU 227 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1dhyA1 ASP 228 H -0.35 0.56 -0.20 -0.55 8.40 7.86 1dhyA1 ASP 228 HA -0.27 -0.11 0.53 -0.75 4.63 4.03 1dhyA1 ASP 228 HB2 -0.78 0.11 0.17 -0.04 2.71 2.17 1dhyA1 ASP 228 HB3 -0.23 0.10 0.21 -0.04 2.70 2.74 1dhyA1 ALA 229 H -0.11 0.63 -0.13 -0.55 8.40 8.25 1dhyA1 ALA 229 HA -0.04 -0.00 0.44 -0.75 4.34 3.98 1dhyA1 ALA 229 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1dhyA1 ALA 230 H -0.05 0.24 -0.48 -0.55 8.40 7.56 1dhyA1 ALA 230 HA -0.01 0.07 0.59 -0.75 4.34 4.24 1dhyA1 ALA 230 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1dhyA1 GLY 231 H -0.06 0.36 -0.57 -0.55 8.43 7.61 1dhyA1 GLY 231 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 1dhyA1 GLY 231 HA3 -0.03 0.03 0.41 -0.51 4.01 3.90 1dhyA1 ARG 232 H -0.06 0.54 0.02 -0.55 8.46 8.41 1dhyA1 ARG 232 HA -0.04 0.26 0.86 -0.75 4.34 4.67 1dhyA1 ARG 232 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1dhyA1 ARG 232 HB3 0.00 -0.12 0.16 -0.04 1.80 1.80 1dhyA1 ARG 232 HG2 -0.08 0.01 -0.12 -0.04 1.67 1.44 1dhyA1 ARG 232 HG3 -0.03 0.08 -0.31 -0.04 1.67 1.38 1dhyA1 ARG 232 HD2 0.12 -0.07 -0.05 -0.04 3.22 3.18 1dhyA1 ARG 232 HD3 -0.07 0.29 -0.01 -0.04 3.22 3.39 1dhyA1 ILE 233 H -0.11 0.08 -0.09 -0.55 8.25 7.59 1dhyA1 ILE 233 HA 0.04 0.08 0.56 -0.75 4.18 4.11 1dhyA1 ILE 233 HB -0.12 0.01 0.04 -0.04 1.89 1.78 1dhyA1 ILE 233 HG12 -0.40 -0.05 -0.10 -0.04 1.49 0.90 1dhyA1 ILE 233 HG13 -1.03 -0.01 0.03 -0.04 1.21 0.16 1dhyA1 ILE 233 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 1dhyA1 ILE 233 HD13 -0.57 0.03 -0.04 -0.04 0.88 0.27 1dhyA1 THR 234 H 0.15 0.45 0.41 -0.55 8.28 8.73 1dhyA1 THR 234 HA 0.04 0.30 0.90 -0.75 4.39 4.88 1dhyA1 THR 234 HB 0.03 -0.08 0.02 -0.04 4.32 4.25 1dhyA1 THR 234 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 1dhyA1 SER 235 H 0.23 0.29 0.30 -0.55 8.46 8.74 1dhyA1 SER 235 HA 0.15 0.27 0.77 -0.75 4.49 4.93 1dhyA1 SER 235 HB2 0.07 0.02 -0.22 -0.04 3.95 3.79 1dhyA1 SER 235 HB3 0.39 -0.34 0.11 -0.04 3.93 4.04 1dhyA1 LEU 236 H 0.21 0.61 0.06 -0.55 8.37 8.71 1dhyA1 LEU 236 HA 0.34 0.08 0.66 -0.75 4.35 4.68 1dhyA1 LEU 236 HB2 0.16 0.07 0.13 -0.04 1.64 1.95 1dhyA1 LEU 236 HB3 0.12 0.04 0.06 -0.04 1.64 1.83 1dhyA1 LEU 236 HG 0.07 -0.03 0.05 -0.04 1.64 1.70 1dhyA1 LEU 236 HD13 0.21 0.03 -0.14 -0.04 0.93 0.99 1dhyA1 LEU 236 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 1dhyA1 LEU 237 H -0.02 0.07 0.16 -0.55 8.37 8.04 1dhyA1 LEU 237 HA 0.22 0.27 0.42 -0.75 4.35 4.50 1dhyA1 LEU 237 HB2 -0.08 -0.06 0.16 -0.04 1.64 1.62 1dhyA1 LEU 237 HB3 0.14 0.01 -0.06 -0.04 1.64 1.68 1dhyA1 LEU 237 HG 0.07 0.01 -0.03 -0.04 1.64 1.64 1dhyA1 LEU 237 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 1dhyA1 LEU 237 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.57 1dhyA1 GLY 238 H -0.22 0.54 0.47 -0.55 8.43 8.68 1dhyA1 GLY 238 HA2 -0.70 0.04 0.48 -0.51 4.01 3.33 1dhyA1 GLY 238 HA3 -1.18 0.01 0.48 -0.51 4.01 2.82 1dhyA1 ARG 239 H -1.15 0.55 0.28 -0.55 8.46 7.60 1dhyA1 ARG 239 HA -0.57 0.47 1.06 -0.75 4.34 4.54 1dhyA1 ARG 239 HB2 -1.27 -0.03 -0.21 -0.04 1.90 0.35 1dhyA1 ARG 239 HB3 -1.55 -0.12 0.06 -0.04 1.80 0.15 1dhyA1 ARG 239 HG2 -0.30 0.05 -0.19 -0.04 1.67 1.19 1dhyA1 ARG 239 HG3 -0.27 0.12 -0.41 -0.04 1.67 1.06 1dhyA1 ARG 239 HD2 -0.05 -0.10 -0.09 -0.04 3.22 2.93 1dhyA1 ARG 239 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.11 1dhyA1 HIS 240 H -0.18 0.54 0.16 -0.55 8.41 8.38 1dhyA1 HIS 240 HA -0.07 0.28 0.81 -0.75 4.63 4.89 1dhyA1 HIS 240 HB2 -0.08 -0.15 0.14 -0.04 3.26 3.12 1dhyA1 HIS 240 HB3 -0.15 -0.17 0.12 -0.04 3.20 2.95 1dhyA1 HIS 240 HD2 0.11 -0.03 -0.09 -0.04 6.97 6.92 1dhyA1 HIS 240 HE1 0.11 0.01 -0.17 -0.04 7.75 7.66 1dhyA1 THR 241 H -0.02 0.47 0.10 -0.55 8.28 8.29 1dhyA1 THR 241 HA -0.08 0.13 0.46 -0.75 4.39 4.14 1dhyA1 THR 241 HB -0.15 0.02 -0.12 -0.04 4.32 4.02 1dhyA1 THR 241 HG23 0.02 -0.04 -0.39 -0.04 1.22 0.77 1dhyA1 ASN 242 H -0.40 0.03 -0.02 -0.55 8.53 7.59 1dhyA1 ASN 242 HA -0.43 0.29 0.75 -0.75 4.76 4.61 1dhyA1 ASN 242 HB2 -0.21 0.08 -0.13 -0.04 2.88 2.59 1dhyA1 ASN 242 HB3 -0.81 0.02 -0.07 -0.04 2.79 1.89 1dhyA1 ASN 242 HD21 -2.26 -0.00 -0.14 -0.04 7.03 4.58 1dhyA1 ASN 242 HD22 -0.93 0.05 -0.20 -0.04 7.74 6.61 1dhyA1 ASP 243 H -0.40 -0.03 -0.06 -0.55 8.40 7.36 1dhyA1 ASP 243 HA -0.52 0.36 0.91 -0.75 4.63 4.62 1dhyA1 ASP 243 HB2 -0.19 0.10 0.10 -0.04 2.71 2.68 1dhyA1 ASP 243 HB3 -0.79 0.03 -0.06 -0.04 2.70 1.83 1dhyA1 GLN 244 H -0.14 -0.01 -0.42 -0.55 8.47 7.35 1dhyA1 GLN 244 HA -0.10 0.38 0.25 -0.75 4.36 4.13 1dhyA1 GLN 244 HB2 -0.06 0.00 -0.45 -0.04 2.15 1.60 1dhyA1 GLN 244 HB3 -0.07 0.03 0.19 -0.04 2.02 2.13 1dhyA1 GLN 244 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.27 1dhyA1 GLN 244 HG3 -0.07 0.21 0.01 -0.04 2.39 2.50 1dhyA1 GLN 244 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1dhyA1 GLN 244 HE22 -0.06 0.09 -0.05 -0.04 7.69 7.62 1dhyA1 THR 245 H 0.00 -0.11 -0.31 -0.55 8.28 7.31 1dhyA1 THR 245 HA -0.09 0.24 0.36 -0.75 4.39 4.15 1dhyA1 THR 245 HB 0.20 -0.14 -0.02 -0.04 4.32 4.31 1dhyA1 THR 245 HG23 0.09 -0.02 -0.41 -0.04 1.22 0.85 1dhyA1 LEU 246 H 0.01 0.65 0.34 -0.55 8.37 8.82 1dhyA1 LEU 246 HA -0.21 0.33 1.03 -0.75 4.35 4.74 1dhyA1 LEU 246 HB2 0.21 0.08 0.10 -0.04 1.64 1.99 1dhyA1 LEU 246 HB3 0.60 -0.12 0.20 -0.04 1.64 2.28 1dhyA1 LEU 246 HG -0.18 0.12 -0.00 -0.04 1.64 1.53 1dhyA1 LEU 246 HD13 0.44 -0.02 -0.04 -0.04 0.93 1.27 1dhyA1 LEU 246 HD23 0.19 -0.03 -0.10 -0.04 0.89 0.92 1dhyA1 SER 247 H -0.05 0.58 0.34 -0.55 8.46 8.79 1dhyA1 SER 247 HA 0.18 0.15 0.81 -0.75 4.49 4.87 1dhyA1 SER 247 HB2 -0.17 0.08 0.02 -0.04 3.95 3.83 1dhyA1 SER 247 HB3 0.01 -0.10 -0.30 -0.04 3.93 3.50 1dhyA1 PHE 248 H -0.24 0.47 0.35 -0.55 8.34 8.37 1dhyA1 PHE 248 HA 0.28 0.20 0.45 -0.75 4.62 4.80 1dhyA1 PHE 248 HB2 0.38 0.28 0.05 -0.04 3.15 3.82 1dhyA1 PHE 248 HB3 0.29 -0.11 -0.19 -0.04 3.06 3.00 1dhyA1 PHE 248 HD2 0.17 0.06 -0.16 -0.04 7.28 7.30 1dhyA1 PHE 248 HE2 0.01 0.03 -0.12 -0.04 7.38 7.25 1dhyA1 PHE 248 HZ -0.18 0.07 -0.29 -0.04 7.32 6.88 1dhyA1 TYR 249 H 0.45 0.23 0.21 -0.55 8.29 8.63 1dhyA1 TYR 249 HA -0.15 0.37 1.17 -0.75 4.56 5.19 1dhyA1 TYR 249 HB2 0.01 -0.10 -0.01 -0.04 3.06 2.91 1dhyA1 TYR 249 HB3 -0.04 0.09 -0.02 -0.04 2.98 2.97 1dhyA1 TYR 249 HD2 -0.19 0.00 -0.24 -0.04 7.15 6.68 1dhyA1 TYR 249 HE2 -0.93 -0.02 -0.25 -0.04 6.85 5.61 1dhyA1 ALA 250 H 0.05 0.61 0.35 -0.55 8.40 8.87 1dhyA1 ALA 250 HA 0.12 0.16 0.88 -0.75 4.34 4.75 1dhyA1 ALA 250 HB3 0.20 -0.01 -0.18 -0.04 1.41 1.38 1dhyA1 ASP 251 H 0.01 0.69 0.28 -0.55 8.40 8.82 1dhyA1 ASP 251 HA -0.05 0.06 0.81 -0.75 4.63 4.69 1dhyA1 ASP 251 HB2 -0.06 0.03 0.18 -0.04 2.71 2.82 1dhyA1 ASP 251 HB3 -0.12 0.15 -0.05 -0.04 2.70 2.64 1dhyA1 THR 252 H -0.16 0.47 0.33 -0.55 8.28 8.37 1dhyA1 THR 252 HA -1.38 0.07 0.45 -0.75 4.39 2.78 1dhyA1 THR 252 HB -0.07 0.08 -0.12 -0.04 4.32 4.16 1dhyA1 THR 252 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 1dhyA1 PRO 253 HA -0.33 0.16 0.49 -0.51 4.44 4.25 1dhyA1 PRO 253 HB2 -0.67 -0.05 -0.10 -0.04 2.28 1.43 1dhyA1 PRO 253 HB3 -0.28 -0.03 0.05 -0.04 2.02 1.72 1dhyA1 PRO 253 HG2 -0.93 -0.00 -0.31 -0.04 2.03 0.74 1dhyA1 PRO 253 HG3 -0.70 0.12 -0.10 -0.04 2.03 1.31 1dhyA1 PRO 253 HD2 -2.76 0.05 0.07 -0.04 3.68 0.99 1dhyA1 PRO 253 HD3 -2.65 0.18 0.07 -0.04 3.65 1.21 1dhyA1 SER 254 H -0.06 0.06 -0.62 -0.55 8.46 7.30 1dhyA1 SER 254 HA 0.16 0.10 0.84 -0.75 4.49 4.83 1dhyA1 SER 254 HB2 0.39 -0.06 0.03 -0.04 3.95 4.27 1dhyA1 SER 254 HB3 0.20 0.32 0.03 -0.04 3.93 4.44 1dhyA1 PRO 255 HA -0.00 0.02 0.41 -0.51 4.44 4.36 1dhyA1 PRO 255 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 1dhyA1 PRO 255 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1dhyA1 PRO 255 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1dhyA1 PRO 255 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1dhyA1 PRO 255 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 1dhyA1 PRO 255 HD3 0.05 0.25 0.25 -0.04 3.65 4.16 1dhyA1 MET 256 H 0.00 0.10 0.15 -0.55 8.47 8.17 1dhyA1 MET 256 HA -0.01 -0.02 0.35 -0.75 4.52 4.08 1dhyA1 MET 256 HB2 0.04 0.13 -0.27 -0.04 2.15 2.00 1dhyA1 MET 256 HB3 0.04 -0.00 0.09 -0.04 2.03 2.12 1dhyA1 MET 256 HG2 0.02 -0.01 0.07 -0.04 2.63 2.67 1dhyA1 MET 256 HG3 0.01 -0.05 0.03 -0.04 2.56 2.51 1dhyA1 MET 256 HE3 0.03 -0.00 -0.11 -0.04 2.10 1.98 1dhyA1 ILE 257 H 0.06 0.42 -0.53 -0.55 8.25 7.65 1dhyA1 ILE 257 HA 0.07 0.28 0.99 -0.75 4.18 4.77 1dhyA1 ILE 257 HB 0.20 -0.01 -0.03 -0.04 1.89 2.01 1dhyA1 ILE 257 HG12 0.41 -0.10 -0.12 -0.04 1.49 1.64 1dhyA1 ILE 257 HG13 0.28 -0.05 -0.31 -0.04 1.21 1.08 1dhyA1 ILE 257 HG23 0.17 0.02 -0.05 -0.04 0.93 1.03 1dhyA1 ILE 257 HD13 0.49 -0.02 -0.14 -0.04 0.88 1.18 1dhyA1 GLU 258 H 0.09 0.51 0.27 -0.55 8.60 8.92 1dhyA1 GLU 258 HA 0.03 0.10 1.04 -0.75 4.29 4.70 1dhyA1 GLU 258 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1dhyA1 GLU 258 HB3 0.09 0.09 0.16 -0.04 1.99 2.29 1dhyA1 GLU 258 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.15 1dhyA1 GLU 258 HG3 -0.10 0.01 -0.38 -0.04 2.34 1.83 1dhyA1 VAL 259 H 0.01 0.62 0.31 -0.55 8.24 8.64 1dhyA1 VAL 259 HA -0.42 0.21 1.07 -0.75 4.13 4.24 1dhyA1 VAL 259 HB -0.21 -0.02 -0.29 -0.04 2.12 1.56 1dhyA1 VAL 259 HG13 -0.87 0.00 -0.05 -0.04 0.97 0.00 1dhyA1 VAL 259 HG23 0.18 -0.00 -0.18 -0.04 0.95 0.91 1dhyA1 GLU 260 H -0.38 0.48 0.35 -0.55 8.60 8.51 1dhyA1 GLU 260 HA -0.68 0.33 0.99 -0.75 4.29 4.18 1dhyA1 GLU 260 HB2 -0.83 -0.01 -0.20 -0.04 2.09 1.01 1dhyA1 GLU 260 HB3 -0.27 -0.03 0.02 -0.04 1.99 1.66 1dhyA1 GLU 260 HG2 -0.37 0.01 -0.33 -0.04 2.34 1.60 1dhyA1 GLU 260 HG3 -1.14 0.05 -0.16 -0.04 2.34 1.06 1dhyA1 PHE 261 H -0.62 0.41 0.24 -0.55 8.34 7.82 1dhyA1 PHE 261 HA -0.16 0.23 0.94 -0.75 4.62 4.87 1dhyA1 PHE 261 HB2 -0.50 -0.01 0.02 -0.04 3.15 2.62 1dhyA1 PHE 261 HB3 -0.43 -0.07 0.15 -0.04 3.06 2.67 1dhyA1 PHE 261 HD2 0.06 -0.08 -0.07 -0.04 7.28 7.15 1dhyA1 PHE 261 HE2 0.18 -0.03 -0.11 -0.04 7.38 7.37 1dhyA1 PHE 261 HZ 0.09 0.02 -0.02 -0.04 7.32 7.38 1dhyA1 GLY 262 H -0.21 0.59 0.38 -0.55 8.43 8.64 1dhyA1 GLY 262 HA2 0.14 0.30 1.17 -0.51 4.01 5.11 1dhyA1 GLY 262 HA3 0.02 -0.05 0.25 -0.51 4.01 3.72 1dhyA1 TRP 263 H 0.21 0.53 0.40 -0.55 7.97 8.56 1dhyA1 TRP 263 HA -0.01 0.19 0.79 -0.75 4.62 4.84 1dhyA1 TRP 263 HB2 0.03 0.08 -0.14 -0.04 3.23 3.16 1dhyA1 TRP 263 HB3 0.06 -0.03 -0.19 -0.04 3.23 3.03 1dhyA1 TRP 263 HD1 0.04 -0.00 -0.01 -0.04 7.22 7.20 1dhyA1 TRP 263 HE1 0.06 0.02 -0.05 -0.04 10.20 10.19 1dhyA1 TRP 263 HE3 0.02 0.13 -0.40 -0.04 7.59 7.30 1dhyA1 TRP 263 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1dhyA1 TRP 263 HZ3 0.02 0.27 0.19 -0.04 7.13 7.57 1dhyA1 TRP 263 HH2 0.03 0.01 0.06 -0.04 7.19 7.24 1dhyA1 GLY 264 H -0.76 0.19 0.13 -0.55 8.43 7.44 1dhyA1 GLY 264 HA2 -1.00 0.05 0.33 -0.51 4.01 2.88 1dhyA1 GLY 264 HA3 -1.70 -0.03 0.33 -0.51 4.01 2.10 1dhyA1 PRO 265 HA -0.15 0.21 0.30 -0.51 4.44 4.30 1dhyA1 PRO 265 HB2 -0.06 0.13 -0.02 -0.04 2.28 2.29 1dhyA1 PRO 265 HB3 -0.06 -0.14 -0.06 -0.04 2.02 1.72 1dhyA1 PRO 265 HG2 -0.10 0.04 -0.05 -0.04 2.03 1.88 1dhyA1 PRO 265 HG3 -0.06 0.01 -0.07 -0.04 2.03 1.87 1dhyA1 PRO 265 HD2 -0.23 0.01 0.01 -0.04 3.68 3.43 1dhyA1 PRO 265 HD3 -0.16 0.03 -0.38 -0.04 3.65 3.10 1dhyA1 ARG 266 H -0.08 0.59 0.23 -0.55 8.46 8.64 1dhyA1 ARG 266 HA -0.04 0.05 0.64 -0.75 4.34 4.24 1dhyA1 ARG 266 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 1dhyA1 ARG 266 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 1dhyA1 ARG 266 HG2 -0.00 0.00 -0.04 -0.04 1.67 1.59 1dhyA1 ARG 266 HG3 0.16 0.01 -0.24 -0.04 1.67 1.56 1dhyA1 ARG 266 HD2 0.23 0.00 -0.04 -0.04 3.22 3.37 1dhyA1 ARG 266 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 1dhyA1 THR 267 H 0.01 0.09 0.17 -0.55 8.28 8.00 1dhyA1 THR 267 HA -0.06 0.16 0.98 -0.75 4.39 4.72 1dhyA1 THR 267 HB -0.06 0.12 0.10 -0.04 4.32 4.44 1dhyA1 THR 267 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.93 1dhyA1 VAL 268 H -0.25 0.49 0.10 -0.55 8.24 8.03 1dhyA1 VAL 268 HA 0.04 0.18 0.70 -0.75 4.13 4.29 1dhyA1 VAL 268 HB -1.06 0.03 0.07 -0.04 2.12 1.12 1dhyA1 VAL 268 HG13 -1.68 0.00 -0.03 -0.04 0.97 -0.78 1dhyA1 VAL 268 HG23 -0.93 0.02 -0.10 -0.04 0.95 -0.10 1dhyA1 TRP 272 HA 0.00 -0.08 0.27 -0.75 4.62 4.06 1dhyA1 TRP 272 HB2 -0.05 -0.12 0.57 -0.04 3.23 3.60 1dhyA1 TRP 272 HB3 0.01 0.02 -0.01 -0.04 3.23 3.21 1dhyA1 TRP 272 HD1 0.08 -0.00 -0.28 -0.04 7.22 6.98 1dhyA1 TRP 272 HE1 0.07 0.56 0.06 -0.04 10.20 10.85 1dhyA1 TRP 272 HE3 -0.01 -0.06 0.12 -0.04 7.59 7.59 1dhyA1 TRP 272 HZ2 0.24 -0.06 -0.12 -0.04 7.44 7.46 1dhyA1 TRP 272 HZ3 0.06 0.05 -0.07 -0.04 7.13 7.14 1dhyA1 TRP 272 HH2 0.20 0.10 -0.03 -0.04 7.19 7.42 1dhyA1 THR 273 H -1.14 0.14 0.12 -0.55 8.28 6.85 1dhyA1 THR 273 HA -0.08 0.18 1.06 -0.75 4.39 4.80 1dhyA1 THR 273 HB -0.11 0.01 0.07 -0.04 4.32 4.24 1dhyA1 THR 273 HG23 -0.23 0.00 -0.12 -0.04 1.22 0.83 1dhyA1 VAL 274 H 0.03 0.09 0.15 -0.55 8.24 7.96 1dhyA1 VAL 274 HA 0.21 0.46 0.66 -0.75 4.13 4.71 1dhyA1 VAL 274 HB 0.05 -0.08 0.12 -0.04 2.12 2.17 1dhyA1 VAL 274 HG13 0.08 -0.03 -0.14 -0.04 0.97 0.84 1dhyA1 VAL 274 HG23 0.16 0.03 -0.03 -0.04 0.95 1.06 1dhyA1 ALA 275 H 0.09 0.24 0.41 -0.55 8.40 8.59 1dhyA1 ALA 275 HA -0.09 0.13 0.77 -0.75 4.34 4.40 1dhyA1 ALA 275 HB3 -0.16 0.01 0.00 -0.04 1.41 1.22 1dhyA1 ARG 276 H -0.19 0.22 0.18 -0.55 8.46 8.11 1dhyA1 ARG 276 HA -0.07 0.27 1.11 -0.75 4.34 4.90 1dhyA1 ARG 276 HB2 -0.05 -0.02 -0.12 -0.04 1.90 1.68 1dhyA1 ARG 276 HB3 -0.07 -0.02 0.06 -0.04 1.80 1.73 1dhyA1 ARG 276 HG2 -0.02 0.05 -0.17 -0.04 1.67 1.49 1dhyA1 ARG 276 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.54 1dhyA1 ARG 276 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.08 1dhyA1 ARG 276 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.06 1dhyA1 HIS 277 H 0.05 0.70 0.38 -0.55 8.41 8.99 1dhyA1 HIS 277 HA 0.01 0.14 0.93 -0.75 4.63 4.94 1dhyA1 HIS 277 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.27 1dhyA1 HIS 277 HB3 0.00 0.00 0.05 -0.04 3.20 3.21 1dhyA1 HIS 277 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1dhyA1 HIS 277 HE1 0.07 0.06 -0.13 -0.04 7.75 7.70 1dhyA1 SER 278 H 0.09 0.14 0.19 -0.55 8.46 8.32 1dhyA1 SER 278 HA 0.06 0.13 0.68 -0.75 4.49 4.60 1dhyA1 SER 278 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 1dhyA1 SER 278 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 1dhyA1 ARG 279 H 0.10 0.10 0.06 -0.55 8.46 8.16 1dhyA1 ARG 279 HA 0.07 0.24 0.82 -0.75 4.34 4.72 1dhyA1 ARG 279 HB2 0.07 0.04 -0.07 -0.04 1.90 1.89 1dhyA1 ARG 279 HB3 0.07 -0.05 0.09 -0.04 1.80 1.87 1dhyA1 ARG 279 HG2 0.06 -0.12 -0.33 -0.04 1.67 1.23 1dhyA1 ARG 279 HG3 0.06 0.05 -0.03 -0.04 1.67 1.71 1dhyA1 ARG 279 HD2 0.06 -0.02 0.06 -0.04 3.22 3.28 1dhyA1 ARG 279 HD3 0.05 0.04 -0.04 -0.04 3.22 3.22 1dhyA1 THR 280 H 0.09 0.19 0.10 -0.55 8.28 8.11 1dhyA1 THR 280 HA 0.06 0.12 0.62 -0.75 4.39 4.43 1dhyA1 THR 280 HB 0.22 -0.03 0.00 -0.04 4.32 4.47 1dhyA1 THR 280 HG23 0.13 0.02 -0.10 -0.04 1.22 1.22 1dhyA1 ALA 281 H 0.09 0.09 -0.07 -0.55 8.40 7.96 1dhyA1 ALA 281 HA 0.02 0.18 1.04 -0.75 4.34 4.83 1dhyA1 ALA 281 HB3 0.07 0.03 -0.20 -0.04 1.41 1.27 1dhyA1 MET 282 H -0.15 0.69 0.22 -0.55 8.47 8.69 1dhyA1 MET 282 HA 0.04 0.03 0.41 -0.75 4.52 4.24 1dhyA1 MET 282 HB2 -0.12 0.08 -0.26 -0.04 2.15 1.80 1dhyA1 MET 282 HB3 -0.26 -0.05 -0.00 -0.04 2.03 1.68 1dhyA1 MET 282 HG2 0.20 -0.04 -0.10 -0.04 2.63 2.65 1dhyA1 MET 282 HG3 0.06 -0.02 0.00 -0.04 2.56 2.55 1dhyA1 MET 282 HE3 0.25 -0.02 -0.07 -0.04 2.10 2.22 1dhyA1 TRP 283 H -0.28 0.31 0.16 -0.55 7.97 7.61 1dhyA1 TRP 283 HA -0.01 0.12 0.31 -0.75 4.62 4.29 1dhyA1 TRP 283 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.21 1dhyA1 TRP 283 HB3 -0.02 0.16 0.05 -0.04 3.23 3.37 1dhyA1 TRP 283 HD1 -0.01 0.05 -0.19 -0.04 7.22 7.02 1dhyA1 TRP 283 HE1 -0.00 0.04 -0.08 -0.04 10.20 10.12 1dhyA1 TRP 283 HE3 -0.07 0.05 -0.39 -0.04 7.59 7.14 1dhyA1 TRP 283 HZ2 0.02 0.03 -0.09 -0.04 7.44 7.36 1dhyA1 TRP 283 HZ3 -0.07 0.02 -0.24 -0.04 7.13 6.79 1dhyA1 TRP 283 HH2 -0.02 -0.00 -0.12 -0.04 7.19 7.00 1dhyA1 GLY 284 H 0.30 0.13 0.11 -0.55 8.43 8.41 1dhyA1 GLY 284 HA2 0.22 0.00 0.36 -0.51 4.01 4.08 1dhyA1 GLY 284 HA3 0.16 0.15 0.67 -0.51 4.01 4.47 1dhyA1 HIS 285 H 0.02 0.62 -0.09 -0.55 8.41 8.42 1dhyA1 HIS 285 HA 0.09 0.39 0.21 -0.75 4.63 4.57 1dhyA1 HIS 285 HB2 -0.03 0.04 -0.41 -0.04 3.26 2.83 1dhyA1 HIS 285 HB3 0.02 -0.04 0.07 -0.04 3.20 3.21 1dhyA1 HIS 285 HD2 0.11 0.50 -0.02 -0.04 6.97 7.51 1dhyA1 HIS 285 HE1 -0.81 -0.03 -0.30 -0.04 7.75 6.57 1dhyA1 LYS 286 H 0.14 0.00 -0.35 -0.55 8.42 7.66 1dhyA1 LYS 286 HA 0.09 0.05 0.35 -0.75 4.32 4.05 1dhyA1 LYS 286 HB2 0.09 -0.01 0.02 -0.04 1.87 1.93 1dhyA1 LYS 286 HB3 0.10 -0.07 -0.00 -0.04 1.79 1.77 1dhyA1 LYS 286 HG2 0.06 0.20 -0.16 -0.04 1.46 1.53 1dhyA1 LYS 286 HG3 0.06 -0.02 0.03 -0.04 1.46 1.49 1dhyA1 LYS 286 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 1dhyA1 LYS 286 HD3 0.06 0.02 -0.10 -0.04 1.68 1.62 1dhyA1 LYS 286 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 1dhyA1 LYS 286 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 1dhyA1 SER 287 H 0.05 0.08 0.20 -0.55 8.46 8.25 1dhyA1 SER 287 HA 0.05 0.21 0.65 -0.75 4.49 4.65 1dhyA1 SER 287 HB2 0.01 0.01 0.15 -0.04 3.95 4.09 1dhyA1 SER 287 HB3 0.02 -0.05 0.13 -0.04 3.93 3.99 1dhyA1 VAL 288 H 0.06 0.72 0.09 -0.55 8.24 8.55 1dhyA1 VAL 288 HA 0.04 0.13 0.51 -0.75 4.13 4.07 1dhyA1 VAL 288 HB 0.08 -0.03 -0.37 -0.04 2.12 1.75 1dhyA1 VAL 288 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1dhyA1 VAL 288 HG23 0.09 -0.00 -0.30 -0.04 0.95 0.69