============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 9 0.900 27.323 -25.103 27.374 -99.200 -91.000 PHE 12 1.000 13.734 -22.973 28.024 -99.200 -91.000 PHE 14 1.000 22.011 -19.195 36.077 -99.200 -91.000 TYR 35 0.840 -2.439 -13.148 35.846 -99.200 -91.000 HIS 42 0.900 8.748 -13.609 22.354 -99.200 -91.000 PHE 56 1.000 -3.706 -19.224 34.130 -99.200 -91.000 PHE 63 1.000 -0.637 -7.753 36.177 -99.200 -91.000 HIS 74 0.900 12.061 -8.703 29.274 -99.200 -91.000 TYR 98 0.840 25.137 -14.735 34.309 -99.200 -91.000 HIS 103 0.900 18.738 -4.232 35.637 -99.200 -91.000 TYR 114 0.840 34.072 6.211 33.591 -99.200 -91.000 PHE 115 1.000 26.540 10.328 27.544 -99.200 -91.000 HIS 124 0.900 15.541 -7.337 24.210 -99.200 -91.000 TYR 133 0.840 17.278 -1.392 37.853 -99.200 -91.000 HIS 156 0.900 28.702 13.520 27.516 -99.200 -91.000 PHE 171 1.000 27.391 -1.600 16.687 -99.200 -91.000 PHE 172 1.000 30.989 -4.268 24.263 -99.200 -91.000 TRP 182 1.040 36.352 9.690 16.977 -99.200 -91.000 TRP6 182 1.020 36.638 11.736 15.823 -99.200 -91.000 TYR 228 0.840 20.166 -25.885 8.518 -99.200 -91.000 TYR 229 0.840 21.726 -20.492 7.733 -99.200 -91.000 TYR 239 0.840 18.762 -34.040 7.557 -99.200 -91.000 HIS 240 0.900 15.077 -25.189 12.112 -99.200 -91.000 TRP 251 1.040 16.049 -36.508 7.230 -99.200 -91.000 TRP6 251 1.020 15.129 -34.893 8.705 -99.200 -91.000 PHE 252 1.000 17.154 -39.650 12.561 -99.200 -91.000 TRP 269 1.040 8.452 -29.223 27.283 -99.200 -91.000 TRP6 269 1.020 6.969 -29.578 25.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dnfB1 MET 1 HA -0.01 -0.06 0.16 -0.75 4.52 3.85 3dnfB1 MET 1 HB2 -0.02 -0.20 0.20 -0.04 2.15 2.08 3dnfB1 MET 1 HB3 -0.03 0.04 0.16 -0.04 2.03 2.16 3dnfB1 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.60 3dnfB1 MET 1 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.51 3dnfB1 MET 1 HE3 -0.02 0.02 0.03 -0.04 2.10 2.09 3dnfB1 VAL 2 H -0.01 0.04 0.07 -0.55 8.24 7.78 3dnfB1 VAL 2 HA 0.01 0.21 0.82 -0.75 4.13 4.42 3dnfB1 VAL 2 HB 0.03 0.14 0.15 -0.04 2.12 2.40 3dnfB1 VAL 2 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 3dnfB1 VAL 2 HG23 0.02 -0.04 -0.27 -0.04 0.95 0.62 3dnfB1 ASP 3 H 0.02 0.61 0.27 -0.55 8.40 8.75 3dnfB1 ASP 3 HA 0.01 0.10 0.85 -0.75 4.63 4.84 3dnfB1 ASP 3 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 3dnfB1 ASP 3 HB3 0.02 -0.07 0.19 -0.04 2.70 2.80 3dnfB1 ILE 4 H 0.00 0.22 0.18 -0.55 8.25 8.11 3dnfB1 ILE 4 HA 0.02 0.23 0.99 -0.75 4.18 4.68 3dnfB1 ILE 4 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 3dnfB1 ILE 4 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 3dnfB1 ILE 4 HG13 -0.02 0.00 -0.35 -0.04 1.21 0.81 3dnfB1 ILE 4 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3dnfB1 ILE 4 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.89 3dnfB1 ILE 5 H 0.03 0.86 0.33 -0.55 8.25 8.91 3dnfB1 ILE 5 HA 0.00 0.14 1.05 -0.75 4.18 4.62 3dnfB1 ILE 5 HB 0.01 0.02 -0.07 -0.04 1.89 1.80 3dnfB1 ILE 5 HG12 0.00 -0.07 -0.35 -0.04 1.49 1.03 3dnfB1 ILE 5 HG13 -0.00 0.02 -0.03 -0.04 1.21 1.16 3dnfB1 ILE 5 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 3dnfB1 ILE 5 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 3dnfB1 ILE 6 H -0.00 0.18 0.09 -0.55 8.25 7.96 3dnfB1 ILE 6 HA 0.01 0.14 0.87 -0.75 4.18 4.44 3dnfB1 ILE 6 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 3dnfB1 ILE 6 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 3dnfB1 ILE 6 HG13 -0.00 -0.00 -0.10 -0.04 1.21 1.06 3dnfB1 ILE 6 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.81 3dnfB1 ILE 6 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 3dnfB1 ALA 7 H 0.01 0.78 0.37 -0.55 8.40 9.01 3dnfB1 ALA 7 HA -0.00 0.03 0.39 -0.75 4.34 4.01 3dnfB1 ALA 7 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 3dnfB1 GLU 8 H -0.03 0.14 0.17 -0.55 8.60 8.33 3dnfB1 GLU 8 HA -0.15 0.05 0.56 -0.75 4.29 4.00 3dnfB1 GLU 8 HB2 -0.10 0.07 0.17 -0.04 2.09 2.18 3dnfB1 GLU 8 HB3 -0.17 -0.01 0.06 -0.04 1.99 1.83 3dnfB1 GLU 8 HG2 -0.72 -0.08 0.04 -0.04 2.34 1.54 3dnfB1 GLU 8 HG3 -0.21 0.04 0.08 -0.04 2.34 2.21 3dnfB1 HIS 9 H -0.22 0.13 0.15 -0.55 8.41 7.92 3dnfB1 HIS 9 HA 0.04 -0.00 0.25 -0.75 4.63 4.16 3dnfB1 HIS 9 HB2 0.03 0.21 0.02 -0.04 3.26 3.48 3dnfB1 HIS 9 HB3 0.04 -0.10 0.09 -0.04 3.20 3.19 3dnfB1 HIS 9 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.94 3dnfB1 HIS 9 HE1 0.01 0.05 -0.07 -0.04 7.75 7.69 3dnfB1 ALA 10 H 0.02 0.41 -0.40 -0.55 8.40 7.89 3dnfB1 ALA 10 HA 0.05 -0.00 0.54 -0.75 4.34 4.17 3dnfB1 ALA 10 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3dnfB1 GLY 11 H 0.04 0.45 0.19 -0.55 8.43 8.56 3dnfB1 GLY 11 HA2 0.01 0.11 0.22 -0.51 4.01 3.84 3dnfB1 GLY 11 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 3dnfB1 PHE 12 H -0.05 0.13 0.14 -0.55 8.34 8.01 3dnfB1 PHE 12 HA 0.02 0.08 0.32 -0.75 4.62 4.29 3dnfB1 PHE 12 HB2 0.02 0.03 0.09 -0.04 3.15 3.24 3dnfB1 PHE 12 HB3 0.01 -0.09 -0.01 -0.04 3.06 2.93 3dnfB1 PHE 12 HD2 0.01 0.10 -0.14 -0.04 7.28 7.20 3dnfB1 PHE 12 HE2 0.02 0.02 -0.35 -0.04 7.38 7.02 3dnfB1 PHE 12 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.19 3dnfB1 CYS 13 H 0.14 0.02 0.24 -0.55 8.50 8.35 3dnfB1 CYS 13 HA 0.16 0.28 0.68 -0.75 4.58 4.95 3dnfB1 CYS 13 HB2 0.14 -0.09 0.20 -0.04 2.97 3.18 3dnfB1 CYS 13 HB3 0.09 0.11 0.18 -0.04 2.97 3.31 3dnfB1 PHE 14 H 0.30 0.18 0.18 -0.55 8.34 8.45 3dnfB1 PHE 14 HA 0.07 0.18 0.36 -0.75 4.62 4.47 3dnfB1 PHE 14 HB2 0.11 0.13 0.17 -0.04 3.15 3.51 3dnfB1 PHE 14 HB3 0.14 -0.13 0.21 -0.04 3.06 3.25 3dnfB1 PHE 14 HD2 -0.06 -0.06 0.02 -0.04 7.28 7.14 3dnfB1 PHE 14 HE2 -0.18 0.03 0.01 -0.04 7.38 7.20 3dnfB1 PHE 14 HZ -0.09 0.08 0.00 -0.04 7.32 7.27 3dnfB1 GLY 15 H 0.15 0.04 -0.05 -0.55 8.43 8.03 3dnfB1 GLY 15 HA2 -0.38 0.16 0.42 -0.51 4.01 3.70 3dnfB1 GLY 15 HA3 -0.07 -0.02 0.37 -0.51 4.01 3.78 3dnfB1 VAL 16 H -0.08 0.09 -0.20 -0.55 8.24 7.50 3dnfB1 VAL 16 HA -0.21 0.07 0.55 -0.75 4.13 3.78 3dnfB1 VAL 16 HB -0.23 0.01 0.15 -0.04 2.12 2.01 3dnfB1 VAL 16 HG13 -0.92 0.03 -0.09 -0.04 0.97 -0.05 3dnfB1 VAL 16 HG23 -0.17 -0.01 0.07 -0.04 0.95 0.79 3dnfB1 LYS 17 H -0.03 0.56 -0.10 -0.55 8.42 8.29 3dnfB1 LYS 17 HA 0.18 -0.01 0.44 -0.75 4.32 4.18 3dnfB1 LYS 17 HB2 -0.01 0.13 0.12 -0.04 1.87 2.06 3dnfB1 LYS 17 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 3dnfB1 LYS 17 HG2 0.24 -0.09 0.03 -0.04 1.46 1.60 3dnfB1 LYS 17 HG3 0.25 0.05 -0.12 -0.04 1.46 1.60 3dnfB1 LYS 17 HD2 0.14 0.03 -0.12 -0.04 1.69 1.70 3dnfB1 LYS 17 HD3 0.09 -0.00 -0.04 -0.04 1.68 1.68 3dnfB1 LYS 17 HE2 0.06 0.02 -0.01 -0.04 2.99 3.01 3dnfB1 LYS 17 HE3 0.07 -0.12 0.01 -0.04 2.99 2.91 3dnfB1 ARG 18 H -0.30 0.54 -0.16 -0.55 8.46 7.98 3dnfB1 ARG 18 HA -0.18 0.04 0.39 -0.75 4.34 3.84 3dnfB1 ARG 18 HB2 -0.69 0.02 0.11 -0.04 1.90 1.30 3dnfB1 ARG 18 HB3 -0.47 0.03 0.21 -0.04 1.80 1.53 3dnfB1 ARG 18 HG2 -0.20 0.03 -0.23 -0.04 1.67 1.23 3dnfB1 ARG 18 HG3 -0.19 -0.01 0.01 -0.04 1.67 1.44 3dnfB1 ARG 18 HD2 -0.38 -0.01 0.01 -0.04 3.22 2.80 3dnfB1 ARG 18 HD3 -0.33 -0.08 0.02 -0.04 3.22 2.79 3dnfB1 ALA 19 H -0.18 0.50 -0.05 -0.55 8.40 8.12 3dnfB1 ALA 19 HA -0.11 0.06 0.44 -0.75 4.34 3.98 3dnfB1 ALA 19 HB3 -0.14 0.02 0.17 -0.04 1.41 1.42 3dnfB1 VAL 20 H -0.09 0.63 -0.14 -0.55 8.24 8.09 3dnfB1 VAL 20 HA -0.02 0.01 0.40 -0.75 4.13 3.77 3dnfB1 VAL 20 HB 0.08 0.14 0.18 -0.04 2.12 2.47 3dnfB1 VAL 20 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.97 3dnfB1 VAL 20 HG23 -0.02 0.00 0.01 -0.04 0.95 0.89 3dnfB1 LYS 21 H -0.03 0.50 -0.14 -0.55 8.42 8.20 3dnfB1 LYS 21 HA -0.00 0.00 0.40 -0.75 4.32 3.97 3dnfB1 LYS 21 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 3dnfB1 LYS 21 HB3 -0.04 0.00 0.12 -0.04 1.79 1.83 3dnfB1 LYS 21 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 3dnfB1 LYS 21 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.45 3dnfB1 LYS 21 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3dnfB1 LYS 21 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 3dnfB1 LYS 21 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3dnfB1 LYS 21 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3dnfB1 LEU 22 H -0.05 0.65 -0.10 -0.55 8.37 8.32 3dnfB1 LEU 22 HA -0.03 0.04 0.37 -0.75 4.35 3.98 3dnfB1 LEU 22 HB2 -0.06 0.08 0.10 -0.04 1.64 1.72 3dnfB1 LEU 22 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.43 3dnfB1 LEU 22 HG -0.07 0.13 0.03 -0.04 1.64 1.70 3dnfB1 LEU 22 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3dnfB1 LEU 22 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3dnfB1 ALA 23 H -0.04 0.47 -0.29 -0.55 8.40 8.00 3dnfB1 ALA 23 HA -0.02 0.02 0.36 -0.75 4.34 3.95 3dnfB1 ALA 23 HB3 -0.03 0.03 0.06 -0.04 1.41 1.44 3dnfB1 GLU 24 H -0.02 0.49 -0.08 -0.55 8.60 8.45 3dnfB1 GLU 24 HA -0.03 0.09 0.35 -0.75 4.29 3.94 3dnfB1 GLU 24 HB2 -0.01 0.01 0.18 -0.04 2.09 2.22 3dnfB1 GLU 24 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 3dnfB1 GLU 24 HG2 -0.03 0.02 0.01 -0.04 2.34 2.31 3dnfB1 GLU 24 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 3dnfB1 GLU 25 H -0.02 0.54 -0.16 -0.55 8.60 8.42 3dnfB1 GLU 25 HA -0.01 0.00 0.35 -0.75 4.29 3.88 3dnfB1 GLU 25 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 3dnfB1 GLU 25 HB3 -0.01 0.00 0.01 -0.04 1.99 1.95 3dnfB1 GLU 25 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 3dnfB1 GLU 25 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 3dnfB1 SER 26 H -0.02 0.45 -0.38 -0.55 8.46 7.97 3dnfB1 SER 26 HA -0.01 0.01 0.30 -0.75 4.49 4.04 3dnfB1 SER 26 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.86 3dnfB1 SER 26 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 3dnfB1 LEU 27 H -0.02 0.39 -0.42 -0.55 8.37 7.77 3dnfB1 LEU 27 HA -0.01 0.06 0.46 -0.75 4.35 4.10 3dnfB1 LEU 27 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 3dnfB1 LEU 27 HB3 -0.02 0.01 0.05 -0.04 1.64 1.65 3dnfB1 LEU 27 HG -0.03 -0.03 0.00 -0.04 1.64 1.54 3dnfB1 LEU 27 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 3dnfB1 LEU 27 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3dnfB1 LYS 28 H -0.01 0.42 -0.27 -0.55 8.42 8.02 3dnfB1 LYS 28 HA -0.01 0.11 0.45 -0.75 4.32 4.13 3dnfB1 LYS 28 HB2 -0.01 0.14 0.12 -0.04 1.87 2.09 3dnfB1 LYS 28 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.83 3dnfB1 LYS 28 HG2 -0.01 0.00 0.03 -0.04 1.46 1.45 3dnfB1 LYS 28 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 3dnfB1 LYS 28 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 3dnfB1 LYS 28 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3dnfB1 LYS 28 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3dnfB1 LYS 28 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3dnfB1 GLU 29 H -0.00 0.33 -0.42 -0.55 8.60 7.97 3dnfB1 GLU 29 HA 0.00 0.18 0.81 -0.75 4.29 4.53 3dnfB1 GLU 29 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 3dnfB1 GLU 29 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 3dnfB1 GLU 29 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 3dnfB1 GLU 29 HG3 0.00 0.06 -0.18 -0.04 2.34 2.19 3dnfB1 SER 30 H 0.00 0.27 -0.08 -0.55 8.46 8.11 3dnfB1 SER 30 HA 0.01 0.05 0.88 -0.75 4.49 4.69 3dnfB1 SER 30 HB2 0.01 0.08 0.18 -0.04 3.95 4.18 3dnfB1 SER 30 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 3dnfB1 GLN 31 H 0.01 0.16 0.20 -0.55 8.47 8.30 3dnfB1 GLN 31 HA 0.01 0.00 0.60 -0.75 4.36 4.22 3dnfB1 GLN 31 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 3dnfB1 GLN 31 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3dnfB1 GLN 31 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.35 3dnfB1 GLN 31 HG3 0.01 0.01 0.11 -0.04 2.39 2.48 3dnfB1 GLN 31 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 3dnfB1 GLN 31 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 3dnfB1 GLY 32 H 0.03 0.04 -0.10 -0.55 8.43 7.85 3dnfB1 GLY 32 HA2 0.03 0.16 0.66 -0.51 4.01 4.36 3dnfB1 GLY 32 HA3 0.05 0.10 0.21 -0.51 4.01 3.86 3dnfB1 LYS 33 H 0.08 0.08 0.15 -0.55 8.42 8.17 3dnfB1 LYS 33 HA 0.02 0.19 0.54 -0.75 4.32 4.31 3dnfB1 LYS 33 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 3dnfB1 LYS 33 HB3 0.11 -0.09 0.13 -0.04 1.79 1.91 3dnfB1 LYS 33 HG2 -0.78 -0.05 -0.22 -0.04 1.46 0.37 3dnfB1 LYS 33 HG3 -0.19 0.09 0.07 -0.04 1.46 1.39 3dnfB1 LYS 33 HD2 -0.31 0.04 0.00 -0.04 1.69 1.38 3dnfB1 LYS 33 HD3 -0.15 -0.04 -0.03 -0.04 1.68 1.42 3dnfB1 LYS 33 HE2 -0.90 -0.08 -0.09 -0.04 2.99 1.88 3dnfB1 LYS 33 HE3 -2.11 0.07 -0.04 -0.04 2.99 0.86 3dnfB1 VAL 34 H 0.04 0.31 0.28 -0.55 8.24 8.31 3dnfB1 VAL 34 HA 0.07 0.08 0.90 -0.75 4.13 4.43 3dnfB1 VAL 34 HB 0.01 0.25 0.22 -0.04 2.12 2.56 3dnfB1 VAL 34 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 3dnfB1 VAL 34 HG23 0.02 0.02 -0.06 -0.04 0.95 0.88 3dnfB1 TYR 35 H 0.20 0.63 0.33 -0.55 8.29 8.91 3dnfB1 TYR 35 HA 0.17 0.32 1.07 -0.75 4.56 5.37 3dnfB1 TYR 35 HB2 0.03 -0.01 0.12 -0.04 3.06 3.15 3dnfB1 TYR 35 HB3 0.15 0.03 0.02 -0.04 2.98 3.14 3dnfB1 TYR 35 HD2 0.16 0.12 -0.15 -0.04 7.15 7.24 3dnfB1 TYR 35 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 3dnfB1 THR 36 H 0.17 0.55 0.23 -0.55 8.28 8.68 3dnfB1 THR 36 HA 0.04 0.06 0.86 -0.75 4.39 4.59 3dnfB1 THR 36 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 3dnfB1 THR 36 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3dnfB1 LEU 37 H 0.01 0.62 0.18 -0.55 8.37 8.63 3dnfB1 LEU 37 HA 0.11 0.00 0.74 -0.75 4.35 4.44 3dnfB1 LEU 37 HB2 -0.00 0.00 0.23 -0.04 1.64 1.83 3dnfB1 LEU 37 HB3 0.05 0.00 0.05 -0.04 1.64 1.70 3dnfB1 LEU 37 HG -0.11 0.00 -0.23 -0.04 1.64 1.26 3dnfB1 LEU 37 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.69 3dnfB1 LEU 37 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.66 3dnfB1 GLY 38 H 0.14 0.18 0.14 -0.55 8.43 8.34 3dnfB1 GLY 38 HA2 0.11 0.28 0.32 -0.51 4.01 4.21 3dnfB1 GLY 38 HA3 0.10 0.08 0.56 -0.51 4.01 4.25 3dnfB1 PRO 39 HA 0.08 0.05 0.45 -0.51 4.44 4.51 3dnfB1 PRO 39 HB2 0.14 0.04 0.01 -0.04 2.28 2.43 3dnfB1 PRO 39 HB3 0.11 0.08 0.12 -0.04 2.02 2.28 3dnfB1 PRO 39 HG2 0.22 -0.05 0.01 -0.04 2.03 2.17 3dnfB1 PRO 39 HG3 0.15 0.06 0.05 -0.04 2.03 2.25 3dnfB1 PRO 39 HD2 0.12 0.10 0.18 -0.04 3.68 4.04 3dnfB1 PRO 39 HD3 0.10 0.23 0.14 -0.04 3.65 4.08 3dnfB1 ILE 40 H 0.03 0.16 0.15 -0.55 8.25 8.04 3dnfB1 ILE 40 HA -0.05 0.10 0.09 -0.75 4.18 3.56 3dnfB1 ILE 40 HB -0.02 0.10 0.05 -0.04 1.89 1.98 3dnfB1 ILE 40 HG12 -0.13 -0.07 -0.10 -0.04 1.49 1.16 3dnfB1 ILE 40 HG13 -0.10 -0.07 0.05 -0.04 1.21 1.05 3dnfB1 ILE 40 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3dnfB1 ILE 40 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.62 3dnfB1 ILE 41 H 0.01 0.21 -0.13 -0.55 8.25 7.80 3dnfB1 ILE 41 HA -0.15 0.00 0.47 -0.75 4.18 3.75 3dnfB1 ILE 41 HB -0.06 0.00 0.00 -0.04 1.89 1.79 3dnfB1 ILE 41 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.31 3dnfB1 ILE 41 HG13 0.07 -0.07 -0.13 -0.04 1.21 1.04 3dnfB1 ILE 41 HG23 -0.33 0.02 -0.10 -0.04 0.93 0.48 3dnfB1 ILE 41 HD13 0.16 0.01 -0.10 -0.04 0.88 0.91 3dnfB1 HIS 42 H -0.05 0.16 0.04 -0.55 8.41 8.02 3dnfB1 HIS 42 HA 0.04 0.22 0.74 -0.75 4.63 4.88 3dnfB1 HIS 42 HB2 0.04 -0.06 0.21 -0.04 3.26 3.41 3dnfB1 HIS 42 HB3 0.04 0.05 0.13 -0.04 3.20 3.38 3dnfB1 HIS 42 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 3dnfB1 HIS 42 HE1 0.04 0.09 -0.05 -0.04 7.75 7.78 3dnfB1 ASN 43 H 0.14 0.49 -0.24 -0.55 8.53 8.38 3dnfB1 ASN 43 HA 0.10 0.16 0.61 -0.75 4.76 4.88 3dnfB1 ASN 43 HB2 0.13 0.17 -0.05 -0.04 2.88 3.08 3dnfB1 ASN 43 HB3 0.15 -0.10 0.11 -0.04 2.79 2.92 3dnfB1 ASN 43 HD21 -0.05 -0.05 0.13 -0.04 7.03 7.02 3dnfB1 ASN 43 HD22 0.08 0.72 0.25 -0.04 7.74 8.75 3dnfB1 PRO 44 HA 0.08 0.11 0.52 -0.51 4.44 4.64 3dnfB1 PRO 44 HB2 0.07 0.04 0.07 -0.04 2.28 2.42 3dnfB1 PRO 44 HB3 0.06 0.13 0.10 -0.04 2.02 2.27 3dnfB1 PRO 44 HG2 0.04 0.10 0.08 -0.04 2.03 2.22 3dnfB1 PRO 44 HG3 0.05 0.09 0.08 -0.04 2.03 2.20 3dnfB1 PRO 44 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 3dnfB1 PRO 44 HD3 0.07 0.15 0.01 -0.04 3.65 3.84 3dnfB1 GLN 45 H 0.12 0.11 -0.12 -0.55 8.47 8.02 3dnfB1 GLN 45 HA 0.18 0.18 0.45 -0.75 4.36 4.41 3dnfB1 GLN 45 HB2 0.16 -0.07 0.11 -0.04 2.15 2.30 3dnfB1 GLN 45 HB3 0.55 0.06 -0.00 -0.04 2.02 2.59 3dnfB1 GLN 45 HG2 0.17 0.08 0.03 -0.04 2.40 2.64 3dnfB1 GLN 45 HG3 0.10 -0.04 0.05 -0.04 2.39 2.46 3dnfB1 GLN 45 HE21 -0.05 0.04 0.05 -0.04 6.97 6.96 3dnfB1 GLN 45 HE22 -0.02 -0.06 0.05 -0.04 7.69 7.62 3dnfB1 GLU 46 H 0.22 0.06 -0.16 -0.55 8.60 8.17 3dnfB1 GLU 46 HA 0.46 0.10 0.55 -0.75 4.29 4.65 3dnfB1 GLU 46 HB2 0.31 -0.02 0.11 -0.04 2.09 2.45 3dnfB1 GLU 46 HB3 0.23 0.05 0.13 -0.04 1.99 2.35 3dnfB1 GLU 46 HG2 0.40 -0.03 -0.06 -0.04 2.34 2.61 3dnfB1 GLU 46 HG3 0.22 0.03 -0.21 -0.04 2.34 2.34 3dnfB1 VAL 47 H 0.14 0.53 0.02 -0.55 8.24 8.38 3dnfB1 VAL 47 HA 0.06 0.01 0.57 -0.75 4.13 4.01 3dnfB1 VAL 47 HB 0.09 0.08 0.19 -0.04 2.12 2.43 3dnfB1 VAL 47 HG13 0.07 0.02 0.02 -0.04 0.97 1.03 3dnfB1 VAL 47 HG23 0.09 -0.02 0.13 -0.04 0.95 1.10 3dnfB1 ASN 48 H 0.09 0.46 -0.21 -0.55 8.53 8.32 3dnfB1 ASN 48 HA 0.01 0.05 0.42 -0.75 4.76 4.48 3dnfB1 ASN 48 HB2 0.06 0.04 0.16 -0.04 2.88 3.09 3dnfB1 ASN 48 HB3 0.07 0.06 0.19 -0.04 2.79 3.07 3dnfB1 ASN 48 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 3dnfB1 ASN 48 HD22 -0.02 0.01 -0.14 -0.04 7.74 7.55 3dnfB1 ARG 49 H 0.06 0.45 -0.10 -0.55 8.46 8.32 3dnfB1 ARG 49 HA -0.16 0.05 0.41 -0.75 4.34 3.88 3dnfB1 ARG 49 HB2 -0.22 -0.00 0.16 -0.04 1.90 1.80 3dnfB1 ARG 49 HB3 0.02 0.06 0.22 -0.04 1.80 2.05 3dnfB1 ARG 49 HG2 -0.19 0.03 -0.16 -0.04 1.67 1.31 3dnfB1 ARG 49 HG3 -0.43 0.03 0.04 -0.04 1.67 1.26 3dnfB1 ARG 49 HD2 -0.48 0.03 -0.02 -0.04 3.22 2.71 3dnfB1 ARG 49 HD3 -1.15 -0.07 0.00 -0.04 3.22 1.96 3dnfB1 LEU 50 H -0.00 0.47 -0.14 -0.55 8.37 8.15 3dnfB1 LEU 50 HA -0.08 0.02 0.32 -0.75 4.35 3.85 3dnfB1 LEU 50 HB2 -0.02 0.06 0.21 -0.04 1.64 1.85 3dnfB1 LEU 50 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 3dnfB1 LEU 50 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 3dnfB1 LEU 50 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 3dnfB1 LEU 50 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3dnfB1 LYS 51 H -0.09 0.54 -0.03 -0.55 8.42 8.28 3dnfB1 LYS 51 HA -0.50 0.10 0.38 -0.75 4.32 3.55 3dnfB1 LYS 51 HB2 -0.07 -0.00 0.18 -0.04 1.87 1.94 3dnfB1 LYS 51 HB3 -0.07 0.06 0.20 -0.04 1.79 1.94 3dnfB1 LYS 51 HG2 -0.06 0.03 -0.13 -0.04 1.46 1.26 3dnfB1 LYS 51 HG3 -0.17 -0.04 0.02 -0.04 1.46 1.23 3dnfB1 LYS 51 HD2 0.09 -0.05 0.03 -0.04 1.69 1.72 3dnfB1 LYS 51 HD3 0.05 -0.02 0.00 -0.04 1.68 1.68 3dnfB1 LYS 51 HE2 0.34 -0.01 -0.01 -0.04 2.99 3.27 3dnfB1 LYS 51 HE3 0.13 -0.03 -0.01 -0.04 2.99 3.05 3dnfB1 ASN 52 H -0.13 0.55 -0.18 -0.55 8.53 8.23 3dnfB1 ASN 52 HA -0.10 0.02 0.41 -0.75 4.76 4.33 3dnfB1 ASN 52 HB2 -0.12 0.13 0.19 -0.04 2.88 3.03 3dnfB1 ASN 52 HB3 -0.10 -0.04 0.06 -0.04 2.79 2.68 3dnfB1 ASN 52 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.84 3dnfB1 ASN 52 HD22 -0.10 -0.05 -0.02 -0.04 7.74 7.54 3dnfB1 LEU 53 H -0.16 0.28 -0.28 -0.55 8.37 7.67 3dnfB1 LEU 53 HA -0.10 0.09 0.71 -0.75 4.35 4.30 3dnfB1 LEU 53 HB2 -0.13 0.08 0.13 -0.04 1.64 1.68 3dnfB1 LEU 53 HB3 -0.09 -0.03 0.07 -0.04 1.64 1.55 3dnfB1 LEU 53 HG -0.11 0.12 0.03 -0.04 1.64 1.63 3dnfB1 LEU 53 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 3dnfB1 LEU 53 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.77 3dnfB1 GLY 54 H -0.35 0.42 -0.30 -0.55 8.43 7.65 3dnfB1 GLY 54 HA2 -0.43 0.02 0.31 -0.51 4.01 3.39 3dnfB1 GLY 54 HA3 -0.11 0.15 0.83 -0.51 4.01 4.37 3dnfB1 VAL 55 H -0.34 0.52 0.05 -0.55 8.24 7.93 3dnfB1 VAL 55 HA -0.12 0.23 0.79 -0.75 4.13 4.28 3dnfB1 VAL 55 HB -0.12 -0.05 0.02 -0.04 2.12 1.92 3dnfB1 VAL 55 HG13 -0.03 -0.05 -0.26 -0.04 0.97 0.59 3dnfB1 VAL 55 HG23 -0.07 0.00 -0.25 -0.04 0.95 0.59 3dnfB1 PHE 56 H 0.04 0.80 0.28 -0.55 8.34 8.91 3dnfB1 PHE 56 HA -0.02 0.15 0.63 -0.75 4.62 4.63 3dnfB1 PHE 56 HB2 -0.42 -0.00 0.03 -0.04 3.15 2.72 3dnfB1 PHE 56 HB3 -0.03 0.01 -0.09 -0.04 3.06 2.90 3dnfB1 PHE 56 HD2 -0.17 0.12 -0.00 -0.04 7.28 7.18 3dnfB1 PHE 56 HE2 -0.07 0.02 0.01 -0.04 7.38 7.29 3dnfB1 PHE 56 HZ -0.06 0.02 -0.00 -0.04 7.32 7.25 3dnfB1 PRO 57 HA 0.16 0.07 0.51 -0.51 4.44 4.67 3dnfB1 PRO 57 HB2 0.12 0.07 -0.06 -0.04 2.28 2.37 3dnfB1 PRO 57 HB3 0.10 -0.13 0.05 -0.04 2.02 1.99 3dnfB1 PRO 57 HG2 0.14 0.05 0.12 -0.04 2.03 2.31 3dnfB1 PRO 57 HG3 0.09 -0.01 0.09 -0.04 2.03 2.16 3dnfB1 PRO 57 HD2 0.22 0.13 0.21 -0.04 3.68 4.19 3dnfB1 PRO 57 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 3dnfB1 SER 58 H 0.26 0.60 0.33 -0.55 8.46 9.11 3dnfB1 SER 58 HA 0.29 0.06 0.46 -0.75 4.49 4.55 3dnfB1 SER 58 HB2 0.16 -0.10 0.08 -0.04 3.95 4.05 3dnfB1 SER 58 HB3 0.33 0.12 0.15 -0.04 3.93 4.49 3dnfB1 GLN 59 H 0.04 0.01 0.18 -0.55 8.47 8.15 3dnfB1 GLN 59 HA 0.06 0.21 0.93 -0.75 4.36 4.80 3dnfB1 GLN 59 HB2 0.03 0.02 0.11 -0.04 2.15 2.26 3dnfB1 GLN 59 HB3 0.06 0.08 0.00 -0.04 2.02 2.13 3dnfB1 GLN 59 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 3dnfB1 GLN 59 HG3 -0.02 -0.01 -0.24 -0.04 2.39 2.07 3dnfB1 GLN 59 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3dnfB1 GLN 59 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 3dnfB1 GLY 60 H -0.10 -0.09 -0.01 -0.55 8.43 7.68 3dnfB1 GLY 60 HA2 -0.05 0.19 0.57 -0.51 4.01 4.21 3dnfB1 GLY 60 HA3 -0.10 0.03 0.33 -0.51 4.01 3.75 3dnfB1 GLU 61 H -0.23 0.23 0.05 -0.55 8.60 8.10 3dnfB1 GLU 61 HA -0.86 0.16 0.76 -0.75 4.29 3.58 3dnfB1 GLU 61 HB2 -0.15 -0.01 -0.11 -0.04 2.09 1.78 3dnfB1 GLU 61 HB3 -0.18 0.03 0.10 -0.04 1.99 1.89 3dnfB1 GLU 61 HG2 -0.08 0.01 0.03 -0.04 2.34 2.26 3dnfB1 GLU 61 HG3 -0.19 0.09 0.14 -0.04 2.34 2.33 3dnfB1 GLU 62 H -0.62 -0.05 -0.16 -0.55 8.60 7.22 3dnfB1 GLU 62 HA -0.26 0.20 0.34 -0.75 4.29 3.81 3dnfB1 GLU 62 HB2 -0.12 0.10 0.05 -0.04 2.09 2.08 3dnfB1 GLU 62 HB3 -0.17 -0.06 0.04 -0.04 1.99 1.76 3dnfB1 GLU 62 HG2 -0.42 0.08 -0.21 -0.04 2.34 1.74 3dnfB1 GLU 62 HG3 0.01 0.09 -0.08 -0.04 2.34 2.31 3dnfB1 PHE 63 H -1.47 -0.09 -0.23 -0.55 8.34 6.00 3dnfB1 PHE 63 HA -0.18 0.06 0.48 -0.75 4.62 4.21 3dnfB1 PHE 63 HB2 -0.14 0.10 -0.13 -0.04 3.15 2.95 3dnfB1 PHE 63 HB3 -0.77 0.01 -0.01 -0.04 3.06 2.25 3dnfB1 PHE 63 HD2 -0.46 0.06 -0.14 -0.04 7.28 6.69 3dnfB1 PHE 63 HE2 -0.10 -0.01 -0.05 -0.04 7.38 7.19 3dnfB1 PHE 63 HZ -0.06 0.03 -0.00 -0.04 7.32 7.24 3dnfB1 LYS 64 H 0.15 0.10 0.15 -0.55 8.42 8.27 3dnfB1 LYS 64 HA 0.06 0.23 0.88 -0.75 4.32 4.74 3dnfB1 LYS 64 HB2 0.03 -0.02 0.13 -0.04 1.87 1.96 3dnfB1 LYS 64 HB3 0.02 0.06 -0.07 -0.04 1.79 1.77 3dnfB1 LYS 64 HG2 0.08 -0.15 0.01 -0.04 1.46 1.36 3dnfB1 LYS 64 HG3 0.05 0.23 -0.13 -0.04 1.46 1.56 3dnfB1 LYS 64 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3dnfB1 LYS 64 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 3dnfB1 LYS 64 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3dnfB1 LYS 64 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3dnfB1 GLU 65 H 0.04 0.11 0.15 -0.55 8.60 8.36 3dnfB1 GLU 65 HA 0.04 0.17 0.29 -0.75 4.29 4.04 3dnfB1 GLU 65 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 3dnfB1 GLU 65 HB3 0.02 -0.08 0.14 -0.04 1.99 2.03 3dnfB1 GLU 65 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 3dnfB1 GLU 65 HG3 0.02 0.06 0.16 -0.04 2.34 2.54 3dnfB1 GLY 66 H 0.03 0.69 0.33 -0.55 8.43 8.93 3dnfB1 GLY 66 HA2 0.03 -0.00 0.45 -0.51 4.01 3.97 3dnfB1 GLY 66 HA3 0.03 0.08 0.64 -0.51 4.01 4.26 3dnfB1 ASP 67 H 0.08 0.66 -0.23 -0.55 8.40 8.37 3dnfB1 ASP 67 HA 0.10 -0.02 0.70 -0.75 4.63 4.65 3dnfB1 ASP 67 HB2 0.18 0.00 0.07 -0.04 2.71 2.92 3dnfB1 ASP 67 HB3 0.31 0.17 0.14 -0.04 2.70 3.29 3dnfB1 THR 68 H 0.12 0.61 0.20 -0.55 8.28 8.66 3dnfB1 THR 68 HA 0.01 0.28 0.93 -0.75 4.39 4.85 3dnfB1 THR 68 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 3dnfB1 THR 68 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.01 3dnfB1 VAL 69 H -0.06 0.65 0.24 -0.55 8.24 8.52 3dnfB1 VAL 69 HA -0.03 0.00 0.80 -0.75 4.13 4.15 3dnfB1 VAL 69 HB -0.32 0.00 -0.12 -0.04 2.12 1.64 3dnfB1 VAL 69 HG13 -0.92 -0.00 -0.22 -0.04 0.97 -0.21 3dnfB1 VAL 69 HG23 -0.23 -0.01 -0.13 -0.04 0.95 0.54 3dnfB1 ILE 70 H -0.01 0.51 0.24 -0.55 8.25 8.44 3dnfB1 ILE 70 HA -0.03 0.28 1.04 -0.75 4.18 4.72 3dnfB1 ILE 70 HB -0.01 -0.10 0.18 -0.04 1.89 1.92 3dnfB1 ILE 70 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.34 3dnfB1 ILE 70 HG13 -0.00 -0.05 -0.33 -0.04 1.21 0.78 3dnfB1 ILE 70 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 3dnfB1 ILE 70 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 3dnfB1 ILE 71 H -0.04 0.68 0.30 -0.55 8.25 8.65 3dnfB1 ILE 71 HA -0.03 0.06 0.55 -0.75 4.18 4.00 3dnfB1 ILE 71 HB -0.02 -0.18 0.21 -0.04 1.89 1.87 3dnfB1 ILE 71 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 3dnfB1 ILE 71 HG13 -0.03 0.11 -0.06 -0.04 1.21 1.18 3dnfB1 ILE 71 HG23 0.02 0.06 -0.13 -0.04 0.93 0.84 3dnfB1 ILE 71 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 3dnfB1 ARG 72 H -0.12 0.16 0.14 -0.55 8.46 8.09 3dnfB1 ARG 72 HA -0.15 0.00 0.30 -0.75 4.34 3.73 3dnfB1 ARG 72 HB2 -0.72 0.00 0.07 -0.04 1.90 1.21 3dnfB1 ARG 72 HB3 -0.36 -0.08 0.15 -0.04 1.80 1.47 3dnfB1 ARG 72 HG2 -0.11 -0.03 -0.09 -0.04 1.67 1.39 3dnfB1 ARG 72 HG3 -0.11 0.12 0.07 -0.04 1.67 1.72 3dnfB1 ARG 72 HD2 -0.14 0.00 -0.08 -0.04 3.22 2.96 3dnfB1 ARG 72 HD3 -0.02 0.13 -0.53 -0.04 3.22 2.76 3dnfB1 SER 73 H -0.20 0.24 0.16 -0.55 8.46 8.11 3dnfB1 SER 73 HA -0.10 0.39 0.44 -0.75 4.49 4.46 3dnfB1 SER 73 HB2 -0.09 -0.12 0.09 -0.04 3.95 3.79 3dnfB1 SER 73 HB3 -0.14 0.14 0.11 -0.04 3.93 4.00 3dnfB1 HIS 74 H -0.33 0.06 -0.40 -0.55 8.41 7.19 3dnfB1 HIS 74 HA 0.03 0.04 0.63 -0.75 4.63 4.58 3dnfB1 HIS 74 HB2 0.14 -0.10 0.06 -0.04 3.26 3.32 3dnfB1 HIS 74 HB3 0.09 -0.07 0.06 -0.04 3.20 3.24 3dnfB1 HIS 74 HD2 -0.04 -0.04 0.01 -0.04 6.97 6.85 3dnfB1 HIS 74 HE1 0.01 0.08 -0.03 -0.04 7.75 7.77 3dnfB1 GLY 75 H 0.01 0.48 -0.27 -0.55 8.43 8.09 3dnfB1 GLY 75 HA2 0.13 0.01 0.27 -0.51 4.01 3.91 3dnfB1 GLY 75 HA3 0.23 0.12 0.43 -0.51 4.01 4.29 3dnfB1 ILE 76 H 0.22 0.27 0.15 -0.55 8.25 8.34 3dnfB1 ILE 76 HA 0.13 0.21 0.72 -0.75 4.18 4.48 3dnfB1 ILE 76 HB 0.06 0.06 0.03 -0.04 1.89 2.01 3dnfB1 ILE 76 HG12 0.08 -0.13 -0.09 -0.04 1.49 1.31 3dnfB1 ILE 76 HG13 0.07 0.09 -0.22 -0.04 1.21 1.11 3dnfB1 ILE 76 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.79 3dnfB1 ILE 76 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.68 3dnfB1 PRO 77 HA -0.13 0.24 0.61 -0.51 4.44 4.65 3dnfB1 PRO 77 HB2 -0.05 -0.14 0.05 -0.04 2.28 2.10 3dnfB1 PRO 77 HB3 -0.09 0.09 0.15 -0.04 2.02 2.14 3dnfB1 PRO 77 HG2 -0.01 0.07 0.01 -0.04 2.03 2.07 3dnfB1 PRO 77 HG3 -0.00 0.21 -0.07 -0.04 2.03 2.12 3dnfB1 PRO 77 HD2 0.03 0.09 0.16 -0.04 3.68 3.91 3dnfB1 PRO 77 HD3 0.05 0.15 0.09 -0.04 3.65 3.89 3dnfB1 PRO 78 HA -0.12 0.07 0.41 -0.51 4.44 4.29 3dnfB1 PRO 78 HB2 -0.26 0.09 0.01 -0.04 2.28 2.08 3dnfB1 PRO 78 HB3 -0.62 0.06 0.10 -0.04 2.02 1.51 3dnfB1 PRO 78 HG2 -0.37 0.04 0.07 -0.04 2.03 1.72 3dnfB1 PRO 78 HG3 -0.91 0.12 -0.01 -0.04 2.03 1.18 3dnfB1 PRO 78 HD2 -0.41 0.04 0.08 -0.04 3.68 3.35 3dnfB1 PRO 78 HD3 -1.32 0.18 0.08 -0.04 3.65 2.56 3dnfB1 GLU 79 H -0.15 0.17 -0.13 -0.55 8.60 7.94 3dnfB1 GLU 79 HA -0.06 0.14 0.54 -0.75 4.29 4.16 3dnfB1 GLU 79 HB2 -0.04 0.07 0.06 -0.04 2.09 2.13 3dnfB1 GLU 79 HB3 -0.07 0.07 0.07 -0.04 1.99 2.02 3dnfB1 GLU 79 HG2 -0.05 -0.02 -0.22 -0.04 2.34 2.01 3dnfB1 GLU 79 HG3 -0.04 0.08 -0.07 -0.04 2.34 2.26 3dnfB1 LYS 80 H -0.05 0.20 -0.41 -0.55 8.42 7.61 3dnfB1 LYS 80 HA -0.00 0.14 0.62 -0.75 4.32 4.33 3dnfB1 LYS 80 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 3dnfB1 LYS 80 HB3 0.01 0.06 0.00 -0.04 1.79 1.82 3dnfB1 LYS 80 HG2 0.02 -0.02 -0.15 -0.04 1.46 1.26 3dnfB1 LYS 80 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 3dnfB1 LYS 80 HD2 0.02 0.01 -0.03 -0.04 1.69 1.66 3dnfB1 LYS 80 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 3dnfB1 LYS 80 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.91 3dnfB1 LYS 80 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 3dnfB1 GLU 81 H -0.01 0.45 -0.08 -0.55 8.60 8.42 3dnfB1 GLU 81 HA -0.00 -0.00 0.41 -0.75 4.29 3.95 3dnfB1 GLU 81 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 3dnfB1 GLU 81 HB3 0.01 0.16 0.14 -0.04 1.99 2.25 3dnfB1 GLU 81 HG2 0.01 0.05 -0.19 -0.04 2.34 2.17 3dnfB1 GLU 81 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.24 3dnfB1 GLU 82 H -0.02 0.51 -0.22 -0.55 8.60 8.32 3dnfB1 GLU 82 HA -0.01 0.04 0.35 -0.75 4.29 3.92 3dnfB1 GLU 82 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 3dnfB1 GLU 82 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 3dnfB1 GLU 82 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 3dnfB1 GLU 82 HG3 -0.01 0.00 -0.14 -0.04 2.34 2.15 3dnfB1 ALA 83 H -0.01 0.37 -0.30 -0.55 8.40 7.91 3dnfB1 ALA 83 HA 0.00 0.03 0.44 -0.75 4.34 4.06 3dnfB1 ALA 83 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3dnfB1 LEU 84 H -0.00 0.49 -0.27 -0.55 8.37 8.05 3dnfB1 LEU 84 HA 0.01 0.04 0.46 -0.75 4.35 4.11 3dnfB1 LEU 84 HB2 -0.04 0.13 0.10 -0.04 1.64 1.78 3dnfB1 LEU 84 HB3 -0.09 -0.07 -0.10 -0.04 1.64 1.34 3dnfB1 LEU 84 HG 0.01 0.10 -0.02 -0.04 1.64 1.69 3dnfB1 LEU 84 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.67 3dnfB1 LEU 84 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 3dnfB1 ARG 85 H -0.01 0.48 -0.09 -0.55 8.46 8.29 3dnfB1 ARG 85 HA -0.01 0.11 0.52 -0.75 4.34 4.21 3dnfB1 ARG 85 HB2 -0.00 0.12 0.18 -0.04 1.90 2.15 3dnfB1 ARG 85 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 3dnfB1 ARG 85 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.68 3dnfB1 ARG 85 HG3 -0.01 0.13 0.06 -0.04 1.67 1.81 3dnfB1 ARG 85 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3dnfB1 ARG 85 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 3dnfB1 LYS 86 H 0.00 0.54 -0.16 -0.55 8.42 8.25 3dnfB1 LYS 86 HA 0.00 0.04 0.39 -0.75 4.32 3.99 3dnfB1 LYS 86 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 3dnfB1 LYS 86 HB3 0.01 -0.03 0.07 -0.04 1.79 1.79 3dnfB1 LYS 86 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 3dnfB1 LYS 86 HG3 -0.00 0.13 0.02 -0.04 1.46 1.57 3dnfB1 LYS 86 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3dnfB1 LYS 86 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3dnfB1 LYS 86 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.79 3dnfB1 LYS 86 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 3dnfB1 LYS 87 H 0.01 0.30 -0.53 -0.55 8.42 7.64 3dnfB1 LYS 87 HA 0.02 0.07 0.51 -0.75 4.32 4.17 3dnfB1 LYS 87 HB2 0.04 0.05 0.08 -0.04 1.87 2.00 3dnfB1 LYS 87 HB3 0.05 0.07 0.02 -0.04 1.79 1.90 3dnfB1 LYS 87 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 3dnfB1 LYS 87 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 3dnfB1 LYS 87 HD2 0.11 -0.04 -0.03 -0.04 1.69 1.69 3dnfB1 LYS 87 HD3 0.20 -0.05 -0.13 -0.04 1.68 1.66 3dnfB1 LYS 87 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 3dnfB1 LYS 87 HE3 0.03 -0.05 0.03 -0.04 2.99 2.95 3dnfB1 GLY 88 H 0.01 0.47 -0.46 -0.55 8.43 7.90 3dnfB1 GLY 88 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 3dnfB1 GLY 88 HA3 0.02 0.01 0.42 -0.51 4.01 3.95 3dnfB1 LEU 89 H 0.00 0.28 -0.03 -0.55 8.37 8.07 3dnfB1 LEU 89 HA 0.01 0.13 0.71 -0.75 4.35 4.45 3dnfB1 LEU 89 HB2 -0.06 -0.01 -0.18 -0.04 1.64 1.36 3dnfB1 LEU 89 HB3 -0.08 -0.02 -0.20 -0.04 1.64 1.29 3dnfB1 LEU 89 HG 0.03 0.03 -0.36 -0.04 1.64 1.30 3dnfB1 LEU 89 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.56 3dnfB1 LEU 89 HD23 0.07 -0.01 -0.41 -0.04 0.89 0.50 3dnfB1 LYS 90 H 0.00 0.54 0.14 -0.55 8.42 8.55 3dnfB1 LYS 90 HA -0.01 0.10 0.80 -0.75 4.32 4.45 3dnfB1 LYS 90 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 3dnfB1 LYS 90 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 3dnfB1 LYS 90 HG2 -0.00 -0.10 -0.34 -0.04 1.46 0.98 3dnfB1 LYS 90 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 3dnfB1 LYS 90 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.56 3dnfB1 LYS 90 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.51 3dnfB1 LYS 90 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3dnfB1 LYS 90 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3dnfB1 VAL 91 H -0.02 0.25 0.10 -0.55 8.24 8.03 3dnfB1 VAL 91 HA -0.05 0.17 0.68 -0.75 4.13 4.17 3dnfB1 VAL 91 HB -0.02 0.02 0.10 -0.04 2.12 2.18 3dnfB1 VAL 91 HG13 -0.03 -0.04 -0.19 -0.04 0.97 0.67 3dnfB1 VAL 91 HG23 -0.05 0.06 -0.24 -0.04 0.95 0.68 3dnfB1 ILE 92 H -0.03 0.69 0.35 -0.55 8.25 8.70 3dnfB1 ILE 92 HA -0.02 0.18 0.90 -0.75 4.18 4.49 3dnfB1 ILE 92 HB -0.02 -0.11 0.11 -0.04 1.89 1.83 3dnfB1 ILE 92 HG12 -0.02 -0.01 -0.26 -0.04 1.49 1.16 3dnfB1 ILE 92 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.03 3dnfB1 ILE 92 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 3dnfB1 ILE 92 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.75 3dnfB1 ASP 93 H -0.01 0.28 0.08 -0.55 8.40 8.20 3dnfB1 ASP 93 HA -0.01 -0.01 0.60 -0.75 4.63 4.46 3dnfB1 ASP 93 HB2 0.01 0.06 0.02 -0.04 2.71 2.77 3dnfB1 ASP 93 HB3 -0.00 0.07 0.18 -0.04 2.70 2.92 3dnfB1 ALA 94 H -0.04 0.32 0.21 -0.55 8.40 8.34 3dnfB1 ALA 94 HA -0.06 0.23 0.71 -0.75 4.34 4.46 3dnfB1 ALA 94 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 3dnfB1 THR 95 H -0.03 -0.00 -0.28 -0.55 8.28 7.42 3dnfB1 THR 95 HA -0.05 0.00 0.44 -0.75 4.39 4.04 3dnfB1 THR 95 HB -0.02 0.04 -0.08 -0.04 4.32 4.22 3dnfB1 THR 95 HG23 -0.05 0.03 -0.21 -0.04 1.22 0.94 3dnfB1 CYS 96 H -0.07 0.54 0.40 -0.55 8.50 8.83 3dnfB1 CYS 96 HA -0.12 0.18 0.51 -0.75 4.58 4.40 3dnfB1 CYS 96 HB2 -0.05 0.01 0.24 -0.04 2.97 3.13 3dnfB1 CYS 96 HB3 -0.03 -0.07 0.24 -0.04 2.97 3.07 3dnfB1 PRO 97 HA -0.11 0.14 0.47 -0.51 4.44 4.43 3dnfB1 PRO 97 HB2 -0.49 -0.03 0.08 -0.04 2.28 1.80 3dnfB1 PRO 97 HB3 -0.12 0.12 0.10 -0.04 2.02 2.08 3dnfB1 PRO 97 HG2 0.14 0.06 0.09 -0.04 2.03 2.28 3dnfB1 PRO 97 HG3 -0.04 0.16 0.11 -0.04 2.03 2.21 3dnfB1 PRO 97 HD2 -0.07 -0.05 0.24 -0.04 3.68 3.75 3dnfB1 PRO 97 HD3 -0.12 0.26 0.24 -0.04 3.65 4.00 3dnfB1 TYR 98 H -0.34 0.03 -0.25 -0.55 8.29 7.18 3dnfB1 TYR 98 HA -0.05 0.20 0.42 -0.75 4.56 4.37 3dnfB1 TYR 98 HB2 -0.01 -0.10 0.06 -0.04 3.06 2.97 3dnfB1 TYR 98 HB3 -0.05 0.12 0.08 -0.04 2.98 3.09 3dnfB1 TYR 98 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.08 3dnfB1 TYR 98 HE2 -0.08 0.02 0.01 -0.04 6.85 6.76 3dnfB1 VAL 99 H -0.04 0.14 -0.19 -0.55 8.24 7.59 3dnfB1 VAL 99 HA -0.10 0.04 0.71 -0.75 4.13 4.03 3dnfB1 VAL 99 HB -0.11 0.18 0.16 -0.04 2.12 2.31 3dnfB1 VAL 99 HG13 -0.17 0.02 -0.12 -0.04 0.97 0.66 3dnfB1 VAL 99 HG23 0.01 -0.05 0.12 -0.04 0.95 0.99 3dnfB1 LYS 100 H -0.21 0.60 -0.08 -0.55 8.42 8.17 3dnfB1 LYS 100 HA -0.62 0.01 0.46 -0.75 4.32 3.42 3dnfB1 LYS 100 HB2 -0.12 0.13 0.11 -0.04 1.87 1.95 3dnfB1 LYS 100 HB3 -0.12 0.01 0.00 -0.04 1.79 1.65 3dnfB1 LYS 100 HG2 -0.13 0.08 -0.19 -0.04 1.46 1.19 3dnfB1 LYS 100 HG3 -0.07 0.05 -0.06 -0.04 1.46 1.35 3dnfB1 LYS 100 HD2 -0.19 -0.08 -0.08 -0.04 1.69 1.29 3dnfB1 LYS 100 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 3dnfB1 LYS 100 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 3dnfB1 LYS 100 HE3 -0.10 -0.04 0.05 -0.04 2.99 2.85 3dnfB1 ALA 101 H -0.08 0.30 -0.40 -0.55 8.40 7.67 3dnfB1 ALA 101 HA -0.04 0.07 0.48 -0.75 4.34 4.10 3dnfB1 ALA 101 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 3dnfB1 VAL 102 H -0.10 0.32 -0.21 -0.55 8.24 7.69 3dnfB1 VAL 102 HA -0.02 0.05 0.66 -0.75 4.13 4.07 3dnfB1 VAL 102 HB -0.03 0.08 0.12 -0.04 2.12 2.26 3dnfB1 VAL 102 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 3dnfB1 VAL 102 HG23 -0.04 0.02 0.20 -0.04 0.95 1.09 3dnfB1 HIS 103 H -0.19 0.42 -0.09 -0.55 8.41 8.00 3dnfB1 HIS 103 HA -0.10 0.00 0.45 -0.75 4.63 4.23 3dnfB1 HIS 103 HB2 -0.36 0.22 0.16 -0.04 3.26 3.25 3dnfB1 HIS 103 HB3 -0.84 -0.00 -0.00 -0.04 3.20 2.31 3dnfB1 HIS 103 HD2 -0.07 -0.09 -0.07 -0.04 6.97 6.68 3dnfB1 HIS 103 HE1 -0.02 -0.09 -0.08 -0.04 7.75 7.52 3dnfB1 GLU 104 H -0.03 0.52 -0.18 -0.55 8.60 8.37 3dnfB1 GLU 104 HA 0.02 0.06 0.41 -0.75 4.29 4.02 3dnfB1 GLU 104 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 3dnfB1 GLU 104 HB3 0.00 -0.01 0.01 -0.04 1.99 1.96 3dnfB1 GLU 104 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 3dnfB1 GLU 104 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 3dnfB1 ALA 105 H 0.00 0.40 -0.31 -0.55 8.40 7.95 3dnfB1 ALA 105 HA 0.01 0.02 0.23 -0.75 4.34 3.84 3dnfB1 ALA 105 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3dnfB1 VAL 106 H 0.03 0.54 -0.19 -0.55 8.24 8.07 3dnfB1 VAL 106 HA 0.01 0.03 0.35 -0.75 4.13 3.76 3dnfB1 VAL 106 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 3dnfB1 VAL 106 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3dnfB1 VAL 106 HG23 0.07 0.06 -0.07 -0.04 0.95 0.97 3dnfB1 CYS 107 H 0.05 0.36 -0.37 -0.55 8.50 7.99 3dnfB1 CYS 107 HA 0.04 0.08 0.47 -0.75 4.58 4.42 3dnfB1 CYS 107 HB2 0.06 0.09 0.12 -0.04 2.97 3.20 3dnfB1 CYS 107 HB3 0.05 -0.01 0.02 -0.04 2.97 3.00 3dnfB1 GLN 108 H 0.03 0.58 -0.02 -0.55 8.47 8.52 3dnfB1 GLN 108 HA 0.04 0.04 0.51 -0.75 4.36 4.20 3dnfB1 GLN 108 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 3dnfB1 GLN 108 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 3dnfB1 GLN 108 HG2 0.05 0.01 -0.26 -0.04 2.40 2.16 3dnfB1 GLN 108 HG3 0.03 -0.00 -0.01 -0.04 2.39 2.37 3dnfB1 GLN 108 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3dnfB1 GLN 108 HE22 0.03 0.02 -0.09 -0.04 7.69 7.62 3dnfB1 LEU 109 H 0.03 0.62 -0.16 -0.55 8.37 8.32 3dnfB1 LEU 109 HA 0.15 0.02 0.31 -0.75 4.35 4.07 3dnfB1 LEU 109 HB2 0.02 0.09 0.05 -0.04 1.64 1.77 3dnfB1 LEU 109 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.50 3dnfB1 LEU 109 HG -0.04 0.09 -0.03 -0.04 1.64 1.63 3dnfB1 LEU 109 HD13 -0.07 -0.05 -0.28 -0.04 0.93 0.50 3dnfB1 LEU 109 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.42 3dnfB1 THR 110 H 0.06 0.43 -0.28 -0.55 8.28 7.94 3dnfB1 THR 110 HA 0.06 0.11 0.53 -0.75 4.39 4.34 3dnfB1 THR 110 HB 0.04 0.10 0.20 -0.04 4.32 4.62 3dnfB1 THR 110 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 3dnfB1 ARG 111 H 0.05 0.55 -0.03 -0.55 8.46 8.48 3dnfB1 ARG 111 HA 0.03 0.03 0.46 -0.75 4.34 4.11 3dnfB1 ARG 111 HB2 0.05 0.10 0.18 -0.04 1.90 2.19 3dnfB1 ARG 111 HB3 0.03 -0.06 0.08 -0.04 1.80 1.81 3dnfB1 ARG 111 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 3dnfB1 ARG 111 HG3 0.04 0.24 0.11 -0.04 1.67 2.02 3dnfB1 ARG 111 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 3dnfB1 ARG 111 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.16 3dnfB1 GLU 112 H 0.11 0.30 -0.46 -0.55 8.60 8.00 3dnfB1 GLU 112 HA 0.04 0.07 0.49 -0.75 4.29 4.13 3dnfB1 GLU 112 HB2 0.33 0.02 0.05 -0.04 2.09 2.44 3dnfB1 GLU 112 HB3 0.20 -0.07 0.08 -0.04 1.99 2.16 3dnfB1 GLU 112 HG2 0.08 -0.03 -0.06 -0.04 2.34 2.30 3dnfB1 GLU 112 HG3 0.09 0.15 -0.04 -0.04 2.34 2.51 3dnfB1 GLY 113 H 0.04 0.45 -0.36 -0.55 8.43 8.01 3dnfB1 GLY 113 HA2 -0.02 0.05 0.27 -0.51 4.01 3.81 3dnfB1 GLY 113 HA3 -0.11 0.02 0.38 -0.51 4.01 3.80 3dnfB1 TYR 114 H 0.15 0.50 0.01 -0.55 8.29 8.40 3dnfB1 TYR 114 HA 0.06 0.21 0.75 -0.75 4.56 4.83 3dnfB1 TYR 114 HB2 0.02 -0.04 -0.13 -0.04 3.06 2.87 3dnfB1 TYR 114 HB3 0.04 -0.14 -0.17 -0.04 2.98 2.67 3dnfB1 TYR 114 HD2 0.04 0.03 -0.43 -0.04 7.15 6.75 3dnfB1 TYR 114 HE2 0.03 -0.01 -0.21 -0.04 6.85 6.61 3dnfB1 PHE 115 H 0.26 0.59 0.36 -0.55 8.34 8.99 3dnfB1 PHE 115 HA -0.09 0.14 0.80 -0.75 4.62 4.72 3dnfB1 PHE 115 HB2 -0.48 0.02 0.15 -0.04 3.15 2.81 3dnfB1 PHE 115 HB3 -0.17 0.03 0.23 -0.04 3.06 3.11 3dnfB1 PHE 115 HD2 -0.28 -0.01 -0.16 -0.04 7.28 6.78 3dnfB1 PHE 115 HE2 -0.04 -0.07 -0.17 -0.04 7.38 7.06 3dnfB1 PHE 115 HZ 0.00 -0.05 -0.24 -0.04 7.32 6.99 3dnfB1 VAL 116 H -0.60 0.68 0.42 -0.55 8.24 8.20 3dnfB1 VAL 116 HA -0.07 0.27 0.65 -0.75 4.13 4.23 3dnfB1 VAL 116 HB -0.20 -0.03 0.02 -0.04 2.12 1.87 3dnfB1 VAL 116 HG13 -0.06 -0.04 -0.30 -0.04 0.97 0.53 3dnfB1 VAL 116 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.80 3dnfB1 VAL 117 H -0.02 0.85 0.40 -0.55 8.24 8.92 3dnfB1 VAL 117 HA -0.03 0.22 0.99 -0.75 4.13 4.56 3dnfB1 VAL 117 HB 0.03 0.06 0.08 -0.04 2.12 2.25 3dnfB1 VAL 117 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.70 3dnfB1 VAL 117 HG23 0.16 0.02 -0.15 -0.04 0.95 0.94 3dnfB1 LEU 118 H 0.00 0.76 0.27 -0.55 8.37 8.85 3dnfB1 LEU 118 HA 0.05 0.00 0.73 -0.75 4.35 4.37 3dnfB1 LEU 118 HB2 0.01 0.00 -0.12 -0.04 1.64 1.49 3dnfB1 LEU 118 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 3dnfB1 LEU 118 HG 0.04 0.00 -0.40 -0.04 1.64 1.24 3dnfB1 LEU 118 HD13 0.03 0.00 -0.35 -0.04 0.93 0.58 3dnfB1 LEU 118 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.70 3dnfB1 VAL 119 H 0.13 0.80 0.23 -0.55 8.24 8.86 3dnfB1 VAL 119 HA 0.15 0.21 0.77 -0.75 4.13 4.51 3dnfB1 VAL 119 HB 0.35 -0.06 0.23 -0.04 2.12 2.60 3dnfB1 VAL 119 HG13 0.24 0.00 -0.09 -0.04 0.97 1.07 3dnfB1 VAL 119 HG23 0.05 0.05 -0.04 -0.04 0.95 0.97 3dnfB1 GLY 120 H 0.14 0.62 0.26 -0.55 8.43 8.91 3dnfB1 GLY 120 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 3dnfB1 GLY 120 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 3dnfB1 GLU 121 H 0.01 0.08 0.12 -0.55 8.60 8.26 3dnfB1 GLU 121 HA 0.04 0.15 0.66 -0.75 4.29 4.39 3dnfB1 GLU 121 HB2 0.03 0.07 0.10 -0.04 2.09 2.24 3dnfB1 GLU 121 HB3 0.07 -0.08 0.19 -0.04 1.99 2.13 3dnfB1 GLU 121 HG2 0.07 -0.19 -0.20 -0.04 2.34 1.99 3dnfB1 GLU 121 HG3 0.04 0.10 0.03 -0.04 2.34 2.47 3dnfB1 LYS 122 H 0.04 0.22 0.16 -0.55 8.42 8.28 3dnfB1 LYS 122 HA 0.04 0.09 0.22 -0.75 4.32 3.92 3dnfB1 LYS 122 HB2 0.03 -0.03 0.14 -0.04 1.87 1.96 3dnfB1 LYS 122 HB3 0.03 0.10 0.01 -0.04 1.79 1.89 3dnfB1 LYS 122 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 3dnfB1 LYS 122 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 3dnfB1 LYS 122 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 3dnfB1 LYS 122 HD3 0.03 0.06 0.04 -0.04 1.68 1.77 3dnfB1 LYS 122 HE2 0.04 0.13 0.08 -0.04 2.99 3.20 3dnfB1 LYS 122 HE3 0.04 -0.16 0.06 -0.04 2.99 2.88 3dnfB1 ASN 123 H 0.04 0.04 -0.17 -0.55 8.53 7.90 3dnfB1 ASN 123 HA 0.02 0.00 0.47 -0.75 4.76 4.49 3dnfB1 ASN 123 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 3dnfB1 ASN 123 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 3dnfB1 ASN 123 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 3dnfB1 ASN 123 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 3dnfB1 HIS 124 H 0.12 0.49 -0.44 -0.55 8.41 8.03 3dnfB1 HIS 124 HA -0.03 0.20 0.52 -0.75 4.63 4.56 3dnfB1 HIS 124 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 3dnfB1 HIS 124 HB3 -0.01 -0.04 0.16 -0.04 3.20 3.27 3dnfB1 HIS 124 HD2 0.01 0.05 0.05 -0.04 6.97 7.03 3dnfB1 HIS 124 HE1 0.02 0.02 0.06 -0.04 7.75 7.80 3dnfB1 PRO 125 HA -0.15 0.12 0.39 -0.51 4.44 4.29 3dnfB1 PRO 125 HB2 -1.53 -0.05 0.03 -0.04 2.28 0.69 3dnfB1 PRO 125 HB3 -0.61 0.13 0.09 -0.04 2.02 1.58 3dnfB1 PRO 125 HG2 -0.47 0.03 0.10 -0.04 2.03 1.64 3dnfB1 PRO 125 HG3 -0.27 0.14 0.11 -0.04 2.03 1.97 3dnfB1 PRO 125 HD2 -1.44 -0.01 0.23 -0.04 3.68 2.41 3dnfB1 PRO 125 HD3 -0.43 0.25 0.30 -0.04 3.65 3.73 3dnfB1 GLU 126 H 0.57 0.03 -0.17 -0.55 8.60 8.48 3dnfB1 GLU 126 HA 0.16 0.44 0.53 -0.75 4.29 4.66 3dnfB1 GLU 126 HB2 0.19 -0.05 0.17 -0.04 2.09 2.36 3dnfB1 GLU 126 HB3 0.04 -0.10 0.10 -0.04 1.99 2.00 3dnfB1 GLU 126 HG2 0.09 0.05 -0.01 -0.04 2.34 2.43 3dnfB1 GLU 126 HG3 0.10 0.13 0.17 -0.04 2.34 2.70 3dnfB1 VAL 127 H 0.15 0.10 -0.22 -0.55 8.24 7.72 3dnfB1 VAL 127 HA 0.07 0.01 0.33 -0.75 4.13 3.79 3dnfB1 VAL 127 HB 0.09 0.23 0.10 -0.04 2.12 2.50 3dnfB1 VAL 127 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.73 3dnfB1 VAL 127 HG23 0.03 -0.08 -0.07 -0.04 0.95 0.79 3dnfB1 ILE 128 H 0.04 0.48 -0.11 -0.55 8.25 8.11 3dnfB1 ILE 128 HA 0.02 0.04 0.37 -0.75 4.18 3.86 3dnfB1 ILE 128 HB -0.01 0.04 0.06 -0.04 1.89 1.95 3dnfB1 ILE 128 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 3dnfB1 ILE 128 HG13 0.01 0.09 -0.08 -0.04 1.21 1.20 3dnfB1 ILE 128 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 3dnfB1 ILE 128 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 3dnfB1 GLY 129 H 0.08 0.55 -0.36 -0.55 8.43 8.14 3dnfB1 GLY 129 HA2 0.06 -0.05 0.19 -0.51 4.01 3.70 3dnfB1 GLY 129 HA3 0.16 0.11 0.05 -0.51 4.01 3.81 3dnfB1 THR 130 H 0.14 0.53 -0.13 -0.55 8.28 8.28 3dnfB1 THR 130 HA 0.10 0.00 0.35 -0.75 4.39 4.08 3dnfB1 THR 130 HB 0.10 0.07 0.07 -0.04 4.32 4.51 3dnfB1 THR 130 HG23 0.10 -0.01 -0.23 -0.04 1.22 1.04 3dnfB1 LEU 131 H 0.05 0.64 -0.14 -0.55 8.37 8.37 3dnfB1 LEU 131 HA 0.01 0.00 0.43 -0.75 4.35 4.04 3dnfB1 LEU 131 HB2 0.01 0.12 0.07 -0.04 1.64 1.81 3dnfB1 LEU 131 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 3dnfB1 LEU 131 HG 0.02 0.08 -0.05 -0.04 1.64 1.66 3dnfB1 LEU 131 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 3dnfB1 LEU 131 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 3dnfB1 GLY 132 H -0.00 0.45 -0.36 -0.55 8.43 7.96 3dnfB1 GLY 132 HA2 -0.08 0.04 0.50 -0.51 4.01 3.96 3dnfB1 GLY 132 HA3 -0.12 -0.03 0.39 -0.51 4.01 3.74 3dnfB1 TYR 133 H 0.05 0.41 -0.07 -0.55 8.29 8.12 3dnfB1 TYR 133 HA -0.09 0.03 0.60 -0.75 4.56 4.35 3dnfB1 TYR 133 HB2 -0.19 0.07 0.20 -0.04 3.06 3.10 3dnfB1 TYR 133 HB3 -0.07 0.07 0.03 -0.04 2.98 2.97 3dnfB1 TYR 133 HD2 -0.34 0.14 -0.02 -0.04 7.15 6.88 3dnfB1 TYR 133 HE2 -0.15 0.08 0.00 -0.04 6.85 6.75 3dnfB1 LEU 134 H 0.05 0.48 -0.15 -0.55 8.37 8.20 3dnfB1 LEU 134 HA 0.03 0.04 0.25 -0.75 4.35 3.91 3dnfB1 LEU 134 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 3dnfB1 LEU 134 HB3 -0.01 0.12 0.07 -0.04 1.64 1.77 3dnfB1 LEU 134 HG -0.05 0.09 -0.51 -0.04 1.64 1.13 3dnfB1 LEU 134 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.72 3dnfB1 LEU 134 HD23 -0.11 -0.02 -0.36 -0.04 0.89 0.36 3dnfB1 ARG 135 H -0.03 0.54 -0.19 -0.55 8.46 8.22 3dnfB1 ARG 135 HA -0.02 0.14 0.40 -0.75 4.34 4.11 3dnfB1 ARG 135 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 3dnfB1 ARG 135 HB3 -0.05 0.03 0.20 -0.04 1.80 1.93 3dnfB1 ARG 135 HG2 -0.04 0.00 -0.19 -0.04 1.67 1.40 3dnfB1 ARG 135 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 3dnfB1 ARG 135 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 3dnfB1 ARG 135 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3dnfB1 ALA 136 H -0.08 0.41 -0.25 -0.55 8.40 7.93 3dnfB1 ALA 136 HA -0.06 0.03 0.37 -0.75 4.34 3.93 3dnfB1 ALA 136 HB3 -0.14 -0.00 0.15 -0.04 1.41 1.37 3dnfB1 CYS 137 H 0.00 0.40 -0.31 -0.55 8.50 8.04 3dnfB1 CYS 137 HA 0.01 0.15 0.76 -0.75 4.58 4.75 3dnfB1 CYS 137 HB2 0.03 -0.01 0.17 -0.04 2.97 3.13 3dnfB1 CYS 137 HB3 0.05 0.00 0.05 -0.04 2.97 3.04 3dnfB1 ASN 138 H -0.01 0.42 -0.54 -0.55 8.53 7.86 3dnfB1 ASN 138 HA -0.00 0.08 0.32 -0.75 4.76 4.41 3dnfB1 ASN 138 HB2 0.01 0.16 0.05 -0.04 2.88 3.05 3dnfB1 ASN 138 HB3 0.01 -0.05 0.20 -0.04 2.79 2.91 3dnfB1 ASN 138 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 3dnfB1 ASN 138 HD22 0.01 0.03 -0.11 -0.04 7.74 7.62 3dnfB1 GLY 139 H -0.00 0.41 -0.17 -0.55 8.43 8.12 3dnfB1 GLY 139 HA2 0.00 0.17 0.64 -0.51 4.01 4.31 3dnfB1 GLY 139 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.70 3dnfB1 LYS 140 H -0.06 0.29 0.23 -0.55 8.42 8.32 3dnfB1 LYS 140 HA -0.07 0.15 0.79 -0.75 4.32 4.43 3dnfB1 LYS 140 HB2 0.08 -0.04 0.08 -0.04 1.87 1.94 3dnfB1 LYS 140 HB3 0.04 0.00 -0.09 -0.04 1.79 1.70 3dnfB1 LYS 140 HG2 0.05 0.05 0.11 -0.04 1.46 1.62 3dnfB1 LYS 140 HG3 0.16 -0.08 -0.03 -0.04 1.46 1.48 3dnfB1 LYS 140 HD2 0.24 0.00 -0.03 -0.04 1.69 1.86 3dnfB1 LYS 140 HD3 0.12 0.00 -0.03 -0.04 1.68 1.73 3dnfB1 LYS 140 HE2 0.16 0.07 -0.04 -0.04 2.99 3.13 3dnfB1 LYS 140 HE3 0.29 -0.05 -0.02 -0.04 2.99 3.17 3dnfB1 GLY 141 H -0.20 0.32 0.19 -0.55 8.43 8.19 3dnfB1 GLY 141 HA2 -1.64 0.07 0.50 -0.51 4.01 2.44 3dnfB1 GLY 141 HA3 -0.49 0.09 0.42 -0.51 4.01 3.52 3dnfB1 ILE 142 H -0.25 0.58 0.37 -0.55 8.25 8.40 3dnfB1 ILE 142 HA -0.01 0.18 0.90 -0.75 4.18 4.50 3dnfB1 ILE 142 HB 0.08 0.04 0.09 -0.04 1.89 2.06 3dnfB1 ILE 142 HG12 0.27 0.03 -0.05 -0.04 1.49 1.70 3dnfB1 ILE 142 HG13 0.10 -0.12 -0.26 -0.04 1.21 0.89 3dnfB1 ILE 142 HG23 0.20 0.00 -0.16 -0.04 0.93 0.93 3dnfB1 ILE 142 HD13 0.17 0.01 -0.07 -0.04 0.88 0.95 3dnfB1 VAL 143 H 0.03 0.18 0.17 -0.55 8.24 8.07 3dnfB1 VAL 143 HA 0.04 0.24 0.90 -0.75 4.13 4.56 3dnfB1 VAL 143 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 3dnfB1 VAL 143 HG13 0.06 -0.04 -0.30 -0.04 0.97 0.65 3dnfB1 VAL 143 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 3dnfB1 VAL 144 H 0.09 0.60 0.18 -0.55 8.24 8.56 3dnfB1 VAL 144 HA 0.11 0.11 0.89 -0.75 4.13 4.48 3dnfB1 VAL 144 HB 0.09 -0.03 -0.03 -0.04 2.12 2.11 3dnfB1 VAL 144 HG13 0.17 0.02 -0.24 -0.04 0.97 0.88 3dnfB1 VAL 144 HG23 0.07 0.02 -0.33 -0.04 0.95 0.67 3dnfB1 GLU 145 H 0.10 0.10 0.17 -0.55 8.60 8.43 3dnfB1 GLU 145 HA 0.12 0.21 0.93 -0.75 4.29 4.79 3dnfB1 GLU 145 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 3dnfB1 GLU 145 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 3dnfB1 GLU 145 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.22 3dnfB1 GLU 145 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 3dnfB1 THR 146 H 0.08 0.06 0.21 -0.55 8.28 8.09 3dnfB1 THR 146 HA -0.28 0.26 0.70 -0.75 4.39 4.32 3dnfB1 THR 146 HB -0.05 0.02 0.16 -0.04 4.32 4.41 3dnfB1 THR 146 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.98 3dnfB1 LEU 147 H 0.15 0.23 0.13 -0.55 8.37 8.33 3dnfB1 LEU 147 HA 0.22 0.10 0.20 -0.75 4.35 4.11 3dnfB1 LEU 147 HB2 0.26 -0.01 0.12 -0.04 1.64 1.97 3dnfB1 LEU 147 HB3 0.10 0.06 0.05 -0.04 1.64 1.81 3dnfB1 LEU 147 HG 0.05 0.05 -0.01 -0.04 1.64 1.69 3dnfB1 LEU 147 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 3dnfB1 LEU 147 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 3dnfB1 GLU 148 H 0.05 0.03 -0.26 -0.55 8.60 7.88 3dnfB1 GLU 148 HA -0.00 0.15 0.36 -0.75 4.29 4.05 3dnfB1 GLU 148 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 3dnfB1 GLU 148 HB3 0.00 0.06 -0.01 -0.04 1.99 2.01 3dnfB1 GLU 148 HG2 -0.01 0.05 0.03 -0.04 2.34 2.38 3dnfB1 GLU 148 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 3dnfB1 ASP 149 H 0.07 0.33 -0.33 -0.55 8.40 7.92 3dnfB1 ASP 149 HA 0.03 0.10 0.47 -0.75 4.63 4.49 3dnfB1 ASP 149 HB2 0.10 0.11 0.21 -0.04 2.71 3.09 3dnfB1 ASP 149 HB3 0.07 0.15 0.23 -0.04 2.70 3.11 3dnfB1 ILE 150 H 0.02 0.45 -0.31 -0.55 8.25 7.86 3dnfB1 ILE 150 HA 0.04 0.03 0.29 -0.75 4.18 3.79 3dnfB1 ILE 150 HB -0.01 0.01 0.03 -0.04 1.89 1.88 3dnfB1 ILE 150 HG12 -0.04 0.35 0.10 -0.04 1.49 1.85 3dnfB1 ILE 150 HG13 -0.12 0.02 -0.27 -0.04 1.21 0.80 3dnfB1 ILE 150 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 3dnfB1 ILE 150 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.68 3dnfB1 GLY 151 H -0.04 0.26 -0.32 -0.55 8.43 7.78 3dnfB1 GLY 151 HA2 -0.14 0.07 0.31 -0.51 4.01 3.74 3dnfB1 GLY 151 HA3 -0.07 0.08 0.26 -0.51 4.01 3.76 3dnfB1 GLU 152 H 0.01 0.17 -0.20 -0.55 8.60 8.03 3dnfB1 GLU 152 HA -0.04 0.11 0.39 -0.75 4.29 3.98 3dnfB1 GLU 152 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 3dnfB1 GLU 152 HB3 0.12 -0.01 0.03 -0.04 1.99 2.09 3dnfB1 GLU 152 HG2 0.19 -0.02 -0.06 -0.04 2.34 2.40 3dnfB1 GLU 152 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 3dnfB1 ALA 153 H 0.06 0.18 -0.19 -0.55 8.40 7.91 3dnfB1 ALA 153 HA -0.26 0.04 0.43 -0.75 4.34 3.80 3dnfB1 ALA 153 HB3 0.20 0.00 -0.00 -0.04 1.41 1.57 3dnfB1 LEU 154 H -0.05 0.34 -0.34 -0.55 8.37 7.77 3dnfB1 LEU 154 HA 0.03 0.10 0.32 -0.75 4.35 4.04 3dnfB1 LEU 154 HB2 -0.16 0.11 0.04 -0.04 1.64 1.60 3dnfB1 LEU 154 HB3 -0.09 0.03 0.06 -0.04 1.64 1.60 3dnfB1 LEU 154 HG -0.15 0.09 -0.19 -0.04 1.64 1.35 3dnfB1 LEU 154 HD13 -0.69 -0.02 -0.08 -0.04 0.93 0.10 3dnfB1 LEU 154 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.70 3dnfB1 LYS 155 H -0.10 0.27 -0.57 -0.55 8.42 7.46 3dnfB1 LYS 155 HA -0.13 0.06 0.50 -0.75 4.32 4.00 3dnfB1 LYS 155 HB2 -0.33 0.19 0.10 -0.04 1.87 1.79 3dnfB1 LYS 155 HB3 -0.32 -0.08 0.09 -0.04 1.79 1.44 3dnfB1 LYS 155 HG2 -0.12 -0.03 0.02 -0.04 1.46 1.29 3dnfB1 LYS 155 HG3 -0.12 0.08 0.03 -0.04 1.46 1.42 3dnfB1 LYS 155 HD2 -0.10 0.00 0.07 -0.04 1.69 1.61 3dnfB1 LYS 155 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.50 3dnfB1 LYS 155 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.86 3dnfB1 LYS 155 HE3 -0.07 -0.01 -0.08 -0.04 2.99 2.79 3dnfB1 HIS 156 H -0.03 0.45 -0.32 -0.55 8.41 7.97 3dnfB1 HIS 156 HA -0.08 0.12 0.76 -0.75 4.63 4.68 3dnfB1 HIS 156 HB2 -0.15 0.15 0.03 -0.04 3.26 3.25 3dnfB1 HIS 156 HB3 -0.02 -0.09 0.03 -0.04 3.20 3.08 3dnfB1 HIS 156 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 3dnfB1 HIS 156 HE1 -0.69 -0.04 -0.07 -0.04 7.75 6.90 3dnfB1 GLU 157 H 0.07 0.11 0.20 -0.55 8.60 8.44 3dnfB1 GLU 157 HA 0.06 0.13 0.58 -0.75 4.29 4.31 3dnfB1 GLU 157 HB2 0.03 0.02 0.12 -0.04 2.09 2.21 3dnfB1 GLU 157 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3dnfB1 GLU 157 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 3dnfB1 GLU 157 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 3dnfB1 ARG 158 H 0.12 0.08 0.05 -0.55 8.46 8.16 3dnfB1 ARG 158 HA 0.16 0.35 1.00 -0.75 4.34 5.09 3dnfB1 ARG 158 HB2 -0.08 0.07 0.16 -0.04 1.90 2.01 3dnfB1 ARG 158 HB3 -0.16 0.01 -0.03 -0.04 1.80 1.57 3dnfB1 ARG 158 HG2 0.00 0.03 -0.10 -0.04 1.67 1.55 3dnfB1 ARG 158 HG3 -0.00 -0.15 -0.27 -0.04 1.67 1.20 3dnfB1 ARG 158 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 3dnfB1 ARG 158 HD3 -0.16 0.10 0.00 -0.04 3.22 3.12 3dnfB1 VAL 159 H 0.25 0.64 0.28 -0.55 8.24 8.86 3dnfB1 VAL 159 HA 0.28 0.26 1.13 -0.75 4.13 5.05 3dnfB1 VAL 159 HB 0.13 -0.02 0.03 -0.04 2.12 2.22 3dnfB1 VAL 159 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 3dnfB1 VAL 159 HG23 0.18 -0.00 -0.21 -0.04 0.95 0.87 3dnfB1 GLY 160 H 0.14 0.60 0.21 -0.55 8.43 8.84 3dnfB1 GLY 160 HA2 -0.29 0.28 1.03 -0.51 4.01 4.53 3dnfB1 GLY 160 HA3 -0.22 -0.02 0.27 -0.51 4.01 3.53 3dnfB1 ILE 161 H -0.09 0.74 0.43 -0.55 8.25 8.77 3dnfB1 ILE 161 HA 0.01 0.26 1.06 -0.75 4.18 4.76 3dnfB1 ILE 161 HB -0.06 -0.04 0.07 -0.04 1.89 1.82 3dnfB1 ILE 161 HG12 -0.01 -0.01 -0.23 -0.04 1.49 1.20 3dnfB1 ILE 161 HG13 -0.03 0.01 -0.41 -0.04 1.21 0.74 3dnfB1 ILE 161 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3dnfB1 ILE 161 HD13 -0.09 0.00 -0.15 -0.04 0.88 0.60 3dnfB1 VAL 162 H 0.06 0.64 0.44 -0.55 8.24 8.84 3dnfB1 VAL 162 HA 0.10 0.35 0.86 -0.75 4.13 4.69 3dnfB1 VAL 162 HB 0.01 -0.06 0.19 -0.04 2.12 2.21 3dnfB1 VAL 162 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 3dnfB1 VAL 162 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3dnfB1 ALA 163 H -0.06 0.22 0.22 -0.55 8.40 8.23 3dnfB1 ALA 163 HA 0.03 0.16 1.08 -0.75 4.34 4.86 3dnfB1 ALA 163 HB3 -0.53 -0.00 -0.02 -0.04 1.41 0.81 3dnfB1 GLN 164 H -0.00 0.76 0.26 -0.55 8.47 8.94 3dnfB1 GLN 164 HA -0.03 0.07 0.63 -0.75 4.36 4.27 3dnfB1 GLN 164 HB2 -0.02 0.07 0.18 -0.04 2.15 2.34 3dnfB1 GLN 164 HB3 -0.04 -0.01 0.22 -0.04 2.02 2.15 3dnfB1 GLN 164 HG2 -0.14 -0.18 0.01 -0.04 2.40 2.04 3dnfB1 GLN 164 HG3 -0.10 0.04 0.07 -0.04 2.39 2.35 3dnfB1 GLN 164 HE21 -0.62 0.05 0.05 -0.04 6.97 6.42 3dnfB1 GLN 164 HE22 -0.84 -0.01 0.04 -0.04 7.69 6.84 3dnfB1 THR 165 H -0.05 0.13 0.16 -0.55 8.28 7.97 3dnfB1 THR 165 HA -0.08 0.36 0.38 -0.75 4.39 4.29 3dnfB1 THR 165 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 3dnfB1 THR 165 HG23 -0.00 0.05 0.02 -0.04 1.22 1.25 3dnfB1 THR 166 H -0.09 -0.01 -0.26 -0.55 8.28 7.38 3dnfB1 THR 166 HA -0.05 0.20 0.74 -0.75 4.39 4.53 3dnfB1 THR 166 HB -0.04 0.03 0.15 -0.04 4.32 4.42 3dnfB1 THR 166 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.13 3dnfB1 GLN 167 H -0.08 0.52 -0.38 -0.55 8.47 7.98 3dnfB1 GLN 167 HA 0.01 -0.07 0.41 -0.75 4.36 3.95 3dnfB1 GLN 167 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 3dnfB1 GLN 167 HB3 -0.11 0.09 0.08 -0.04 2.02 2.03 3dnfB1 GLN 167 HG2 0.15 -0.01 -0.05 -0.04 2.40 2.45 3dnfB1 GLN 167 HG3 0.10 0.21 -0.28 -0.04 2.39 2.39 3dnfB1 GLN 167 HE21 0.29 0.00 0.02 -0.04 6.97 7.25 3dnfB1 GLN 167 HE22 0.28 0.24 0.06 -0.04 7.69 8.23 3dnfB1 ASN 168 H 0.06 0.07 0.19 -0.55 8.53 8.30 3dnfB1 ASN 168 HA 0.02 0.14 0.64 -0.75 4.76 4.81 3dnfB1 ASN 168 HB2 0.04 0.03 0.15 -0.04 2.88 3.06 3dnfB1 ASN 168 HB3 0.04 0.07 0.17 -0.04 2.79 3.03 3dnfB1 ASN 168 HD21 0.08 0.05 0.04 -0.04 7.03 7.16 3dnfB1 ASN 168 HD22 0.05 0.04 0.10 -0.04 7.74 7.89 3dnfB1 GLU 169 H 0.04 0.19 0.18 -0.55 8.60 8.46 3dnfB1 GLU 169 HA 0.10 0.11 0.34 -0.75 4.29 4.08 3dnfB1 GLU 169 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 3dnfB1 GLU 169 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 3dnfB1 GLU 169 HG2 -0.02 0.03 0.00 -0.04 2.34 2.30 3dnfB1 GLU 169 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 3dnfB1 GLU 170 H 0.08 0.08 -0.08 -0.55 8.60 8.12 3dnfB1 GLU 170 HA 0.07 0.15 0.41 -0.75 4.29 4.17 3dnfB1 GLU 170 HB2 0.07 -0.07 0.10 -0.04 2.09 2.15 3dnfB1 GLU 170 HB3 0.10 0.06 -0.07 -0.04 1.99 2.03 3dnfB1 GLU 170 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 3dnfB1 GLU 170 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 3dnfB1 PHE 171 H 0.24 0.07 -0.26 -0.55 8.34 7.84 3dnfB1 PHE 171 HA 0.03 0.13 0.54 -0.75 4.62 4.57 3dnfB1 PHE 171 HB2 0.04 0.01 0.05 -0.04 3.15 3.20 3dnfB1 PHE 171 HB3 0.06 0.02 0.04 -0.04 3.06 3.14 3dnfB1 PHE 171 HD2 0.04 0.00 -0.06 -0.04 7.28 7.23 3dnfB1 PHE 171 HE2 0.03 0.04 -0.21 -0.04 7.38 7.19 3dnfB1 PHE 171 HZ 0.02 -0.11 -0.67 -0.04 7.32 6.52 3dnfB1 PHE 172 H 0.24 0.33 -0.23 -0.55 8.34 8.13 3dnfB1 PHE 172 HA -0.19 0.01 0.31 -0.75 4.62 3.98 3dnfB1 PHE 172 HB2 -0.01 0.04 0.03 -0.04 3.15 3.17 3dnfB1 PHE 172 HB3 -0.03 0.10 0.10 -0.04 3.06 3.20 3dnfB1 PHE 172 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.11 3dnfB1 PHE 172 HE2 -0.04 0.07 -0.24 -0.04 7.38 7.14 3dnfB1 PHE 172 HZ -0.04 0.08 -0.26 -0.04 7.32 7.06 3dnfB1 LYS 173 H 0.08 0.61 -0.18 -0.55 8.42 8.37 3dnfB1 LYS 173 HA -0.12 0.02 0.33 -0.75 4.32 3.79 3dnfB1 LYS 173 HB2 0.04 -0.03 0.07 -0.04 1.87 1.92 3dnfB1 LYS 173 HB3 0.02 0.10 0.14 -0.04 1.79 2.01 3dnfB1 LYS 173 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.18 3dnfB1 LYS 173 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.39 3dnfB1 LYS 173 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3dnfB1 LYS 173 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3dnfB1 LYS 173 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 3dnfB1 LYS 173 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 3dnfB1 GLU 174 H -0.09 0.34 -0.26 -0.55 8.60 8.05 3dnfB1 GLU 174 HA -0.06 0.07 0.44 -0.75 4.29 3.98 3dnfB1 GLU 174 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 3dnfB1 GLU 174 HB3 -0.10 0.04 0.16 -0.04 1.99 2.05 3dnfB1 GLU 174 HG2 0.10 -0.06 -0.04 -0.04 2.34 2.30 3dnfB1 GLU 174 HG3 -0.04 -0.02 -0.29 -0.04 2.34 1.95 3dnfB1 VAL 175 H -0.46 0.60 -0.07 -0.55 8.24 7.76 3dnfB1 VAL 175 HA -0.24 0.01 0.41 -0.75 4.13 3.56 3dnfB1 VAL 175 HB -0.48 0.07 0.08 -0.04 2.12 1.75 3dnfB1 VAL 175 HG13 -0.17 -0.01 -0.21 -0.04 0.97 0.54 3dnfB1 VAL 175 HG23 -0.94 0.02 -0.08 -0.04 0.95 -0.09 3dnfB1 VAL 176 H -0.43 0.59 -0.11 -0.55 8.24 7.74 3dnfB1 VAL 176 HA -0.23 0.01 0.37 -0.75 4.13 3.53 3dnfB1 VAL 176 HB -0.35 0.09 0.09 -0.04 2.12 1.92 3dnfB1 VAL 176 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.61 3dnfB1 VAL 176 HG23 -0.84 -0.00 -0.04 -0.04 0.95 0.02 3dnfB1 GLY 177 H -0.14 0.48 -0.19 -0.55 8.43 8.04 3dnfB1 GLY 177 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 3dnfB1 GLY 177 HA3 -0.05 0.05 0.29 -0.51 4.01 3.80 3dnfB1 GLU 178 H -0.04 0.49 -0.19 -0.55 8.60 8.31 3dnfB1 GLU 178 HA 0.11 0.04 0.34 -0.75 4.29 4.04 3dnfB1 GLU 178 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 3dnfB1 GLU 178 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 3dnfB1 GLU 178 HG2 0.07 -0.08 -0.04 -0.04 2.34 2.25 3dnfB1 GLU 178 HG3 0.17 0.02 -0.17 -0.04 2.34 2.32 3dnfB1 ILE 179 H 0.00 0.60 -0.04 -0.55 8.25 8.26 3dnfB1 ILE 179 HA 0.14 0.01 0.35 -0.75 4.18 3.93 3dnfB1 ILE 179 HB -0.01 0.08 0.08 -0.04 1.89 2.00 3dnfB1 ILE 179 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.42 3dnfB1 ILE 179 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 3dnfB1 ILE 179 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 3dnfB1 ILE 179 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.69 3dnfB1 ALA 180 H 0.01 0.48 -0.30 -0.55 8.40 8.05 3dnfB1 ALA 180 HA 0.03 0.01 0.29 -0.75 4.34 3.92 3dnfB1 ALA 180 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3dnfB1 LEU 181 H 0.06 0.37 -0.36 -0.55 8.37 7.90 3dnfB1 LEU 181 HA -0.11 0.04 0.55 -0.75 4.35 4.08 3dnfB1 LEU 181 HB2 -0.06 0.14 0.12 -0.04 1.64 1.80 3dnfB1 LEU 181 HB3 -0.37 -0.08 0.04 -0.04 1.64 1.20 3dnfB1 LEU 181 HG -0.02 0.24 0.06 -0.04 1.64 1.88 3dnfB1 LEU 181 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.78 3dnfB1 LEU 181 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.72 3dnfB1 TRP 182 H 0.23 0.37 -0.23 -0.55 7.97 7.79 3dnfB1 TRP 182 HA -0.01 0.13 0.80 -0.75 4.62 4.79 3dnfB1 TRP 182 HB2 -0.01 0.03 0.08 -0.04 3.23 3.29 3dnfB1 TRP 182 HB3 -0.01 -0.02 0.04 -0.04 3.23 3.21 3dnfB1 TRP 182 HD1 -0.01 0.30 -0.04 -0.04 7.22 7.43 3dnfB1 TRP 182 HE1 -0.01 -0.08 -0.05 -0.04 10.20 10.02 3dnfB1 TRP 182 HE3 -0.01 0.06 0.05 -0.04 7.59 7.65 3dnfB1 TRP 182 HZ2 -0.00 -0.05 -0.03 -0.04 7.44 7.31 3dnfB1 TRP 182 HZ3 -0.01 -0.01 0.00 -0.04 7.13 7.07 3dnfB1 TRP 182 HH2 -0.00 -0.04 -0.01 -0.04 7.19 7.09 3dnfB1 VAL 183 H 0.14 0.35 0.03 -0.55 8.24 8.20 3dnfB1 VAL 183 HA 0.11 0.27 1.13 -0.75 4.13 4.90 3dnfB1 VAL 183 HB 0.10 0.07 0.12 -0.04 2.12 2.37 3dnfB1 VAL 183 HG13 0.13 0.03 -0.15 -0.04 0.97 0.94 3dnfB1 VAL 183 HG23 0.10 -0.05 -0.31 -0.04 0.95 0.65 3dnfB1 LYS 184 H 0.06 0.19 0.26 -0.55 8.42 8.38 3dnfB1 LYS 184 HA 0.03 0.08 0.16 -0.75 4.32 3.83 3dnfB1 LYS 184 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 3dnfB1 LYS 184 HB3 0.04 0.12 0.22 -0.04 1.79 2.12 3dnfB1 LYS 184 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.25 3dnfB1 LYS 184 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 3dnfB1 LYS 184 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 3dnfB1 LYS 184 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 3dnfB1 LYS 184 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3dnfB1 LYS 184 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 3dnfB1 GLU 185 H 0.08 0.42 0.07 -0.55 8.60 8.63 3dnfB1 GLU 185 HA 0.07 0.00 0.89 -0.75 4.29 4.50 3dnfB1 GLU 185 HB2 0.06 0.00 -0.13 -0.04 2.09 1.98 3dnfB1 GLU 185 HB3 0.08 0.00 0.10 -0.04 1.99 2.13 3dnfB1 GLU 185 HG2 0.29 -0.07 -0.35 -0.04 2.34 2.17 3dnfB1 GLU 185 HG3 0.13 0.02 -0.03 -0.04 2.34 2.42 3dnfB1 VAL 186 H 0.07 0.29 0.17 -0.55 8.24 8.22 3dnfB1 VAL 186 HA 0.10 0.34 1.12 -0.75 4.13 4.93 3dnfB1 VAL 186 HB 0.01 -0.01 0.05 -0.04 2.12 2.14 3dnfB1 VAL 186 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 3dnfB1 VAL 186 HG23 0.05 0.01 -0.31 -0.04 0.95 0.66 3dnfB1 LYS 187 H -0.18 0.61 0.35 -0.55 8.42 8.65 3dnfB1 LYS 187 HA -0.09 0.19 0.98 -0.75 4.32 4.65 3dnfB1 LYS 187 HB2 -0.24 0.06 -0.05 -0.04 1.87 1.60 3dnfB1 LYS 187 HB3 -0.96 -0.03 0.07 -0.04 1.79 0.82 3dnfB1 LYS 187 HG2 -0.22 -0.09 -0.34 -0.04 1.46 0.77 3dnfB1 LYS 187 HG3 -0.11 0.02 -0.01 -0.04 1.46 1.32 3dnfB1 LYS 187 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 3dnfB1 LYS 187 HD3 -0.25 0.01 -0.09 -0.04 1.68 1.31 3dnfB1 LYS 187 HE2 -0.06 -0.06 -0.13 -0.04 2.99 2.71 3dnfB1 LYS 187 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 3dnfB1 VAL 188 H -0.06 0.26 0.13 -0.55 8.24 8.02 3dnfB1 VAL 188 HA -0.03 0.22 1.13 -0.75 4.13 4.69 3dnfB1 VAL 188 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 3dnfB1 VAL 188 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.83 3dnfB1 VAL 188 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 3dnfB1 ILE 189 H 0.01 0.61 0.23 -0.55 8.25 8.56 3dnfB1 ILE 189 HA -0.00 0.18 0.82 -0.75 4.18 4.43 3dnfB1 ILE 189 HB -0.01 -0.04 0.13 -0.04 1.89 1.93 3dnfB1 ILE 189 HG12 -0.03 0.07 -0.04 -0.04 1.49 1.45 3dnfB1 ILE 189 HG13 -0.06 -0.05 -0.36 -0.04 1.21 0.71 3dnfB1 ILE 189 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3dnfB1 ILE 189 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 3dnfB1 ASN 190 H 0.02 0.24 -0.03 -0.55 8.53 8.22 3dnfB1 ASN 190 HA -0.04 0.01 0.44 -0.75 4.76 4.41 3dnfB1 ASN 190 HB2 0.09 0.06 0.04 -0.04 2.88 3.03 3dnfB1 ASN 190 HB3 -0.02 0.06 0.18 -0.04 2.79 2.96 3dnfB1 ASN 190 HD21 -0.05 -0.03 -0.04 -0.04 7.03 6.88 3dnfB1 ASN 190 HD22 0.05 0.07 -0.02 -0.04 7.74 7.80 3dnfB1 THR 191 H -0.18 0.12 0.28 -0.55 8.28 7.96 3dnfB1 THR 191 HA -0.10 0.23 0.67 -0.75 4.39 4.43 3dnfB1 THR 191 HB -0.07 -0.03 0.18 -0.04 4.32 4.36 3dnfB1 THR 191 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 3dnfB1 ILE 192 H -0.28 0.03 -0.25 -0.55 8.25 7.20 3dnfB1 ILE 192 HA -0.18 0.09 0.58 -0.75 4.18 3.92 3dnfB1 ILE 192 HB -0.22 -0.02 0.00 -0.04 1.89 1.61 3dnfB1 ILE 192 HG12 -0.33 0.08 -0.03 -0.04 1.49 1.16 3dnfB1 ILE 192 HG13 -0.65 -0.14 -0.02 -0.04 1.21 0.36 3dnfB1 ILE 192 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.62 3dnfB1 ILE 192 HD13 -0.37 0.01 -0.14 -0.04 0.88 0.35 3dnfB1 CYS 193 H -0.10 0.59 0.43 -0.55 8.50 8.87 3dnfB1 CYS 193 HA -0.20 0.13 0.61 -0.75 4.58 4.37 3dnfB1 CYS 193 HB2 -0.04 0.05 0.14 -0.04 2.97 3.08 3dnfB1 CYS 193 HB3 -0.04 0.04 0.18 -0.04 2.97 3.11 3dnfB1 ASN 194 H -0.18 0.22 0.19 -0.55 8.53 8.21 3dnfB1 ASN 194 HA -0.09 0.17 0.56 -0.75 4.76 4.65 3dnfB1 ASN 194 HB2 -0.10 -0.01 0.16 -0.04 2.88 2.89 3dnfB1 ASN 194 HB3 -0.11 0.13 0.09 -0.04 2.79 2.86 3dnfB1 ASN 194 HD21 -0.12 0.04 0.01 -0.04 7.03 6.92 3dnfB1 ASN 194 HD22 -0.10 0.07 0.02 -0.04 7.74 7.69 3dnfB1 ALA 195 H -0.06 0.07 -0.32 -0.55 8.40 7.54 3dnfB1 ALA 195 HA -0.08 0.12 0.31 -0.75 4.34 3.93 3dnfB1 ALA 195 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 3dnfB1 THR 196 H -0.03 0.16 -0.19 -0.55 8.28 7.68 3dnfB1 THR 196 HA 0.01 0.11 0.51 -0.75 4.39 4.26 3dnfB1 THR 196 HB -0.01 0.06 0.08 -0.04 4.32 4.40 3dnfB1 THR 196 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 3dnfB1 SER 197 H -0.04 0.10 -0.13 -0.55 8.46 7.85 3dnfB1 SER 197 HA -0.02 0.06 0.47 -0.75 4.49 4.24 3dnfB1 SER 197 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.95 3dnfB1 SER 197 HB3 -0.06 0.09 0.16 -0.04 3.93 4.08 3dnfB1 LEU 198 H -0.11 0.58 -0.05 -0.55 8.37 8.25 3dnfB1 LEU 198 HA -0.09 0.05 0.36 -0.75 4.35 3.92 3dnfB1 LEU 198 HB2 -0.38 0.03 0.11 -0.04 1.64 1.35 3dnfB1 LEU 198 HB3 -0.87 0.04 -0.04 -0.04 1.64 0.73 3dnfB1 LEU 198 HG -0.18 0.04 0.00 -0.04 1.64 1.46 3dnfB1 LEU 198 HD13 -0.34 -0.03 -0.07 -0.04 0.93 0.45 3dnfB1 LEU 198 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.72 3dnfB1 ARG 199 H -0.05 0.40 -0.13 -0.55 8.46 8.12 3dnfB1 ARG 199 HA 0.12 0.12 0.38 -0.75 4.34 4.20 3dnfB1 ARG 199 HB2 0.04 0.11 0.21 -0.04 1.90 2.22 3dnfB1 ARG 199 HB3 0.04 -0.02 0.14 -0.04 1.80 1.91 3dnfB1 ARG 199 HG2 0.06 -0.08 -0.03 -0.04 1.67 1.59 3dnfB1 ARG 199 HG3 0.10 0.31 -0.06 -0.04 1.67 1.98 3dnfB1 ARG 199 HD2 0.06 -0.16 0.04 -0.04 3.22 3.11 3dnfB1 ARG 199 HD3 0.06 0.18 0.18 -0.04 3.22 3.60 3dnfB1 GLN 200 H 0.01 0.45 -0.17 -0.55 8.47 8.21 3dnfB1 GLN 200 HA 0.02 0.03 0.46 -0.75 4.36 4.12 3dnfB1 GLN 200 HB2 0.01 0.07 0.18 -0.04 2.15 2.36 3dnfB1 GLN 200 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 3dnfB1 GLN 200 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.33 3dnfB1 GLN 200 HG3 0.02 0.10 0.09 -0.04 2.39 2.55 3dnfB1 GLN 200 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 3dnfB1 GLN 200 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 3dnfB1 GLU 201 H 0.01 0.64 0.01 -0.55 8.60 8.71 3dnfB1 GLU 201 HA 0.01 0.04 0.49 -0.75 4.29 4.08 3dnfB1 GLU 201 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3dnfB1 GLU 201 HB3 0.01 -0.01 0.04 -0.04 1.99 2.00 3dnfB1 GLU 201 HG2 -0.01 0.21 0.07 -0.04 2.34 2.57 3dnfB1 GLU 201 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.23 3dnfB1 SER 202 H 0.06 0.58 -0.15 -0.55 8.46 8.41 3dnfB1 SER 202 HA 0.05 0.03 0.57 -0.75 4.49 4.38 3dnfB1 SER 202 HB2 0.19 -0.04 0.09 -0.04 3.95 4.14 3dnfB1 SER 202 HB3 0.11 0.15 0.13 -0.04 3.93 4.27 3dnfB1 VAL 203 H 0.04 0.37 -0.20 -0.55 8.24 7.89 3dnfB1 VAL 203 HA 0.02 0.02 0.55 -0.75 4.13 3.97 3dnfB1 VAL 203 HB 0.02 0.12 0.19 -0.04 2.12 2.41 3dnfB1 VAL 203 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 3dnfB1 VAL 203 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 3dnfB1 LYS 204 H 0.01 0.49 -0.06 -0.55 8.42 8.31 3dnfB1 LYS 204 HA -0.01 0.06 0.38 -0.75 4.32 4.00 3dnfB1 LYS 204 HB2 0.01 0.05 0.21 -0.04 1.87 2.10 3dnfB1 LYS 204 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.72 3dnfB1 LYS 204 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 3dnfB1 LYS 204 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 3dnfB1 LYS 204 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3dnfB1 LYS 204 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 3dnfB1 LYS 204 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3dnfB1 LYS 204 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3dnfB1 LYS 205 H 0.01 0.37 -0.28 -0.55 8.42 7.97 3dnfB1 LYS 205 HA 0.00 0.08 0.47 -0.75 4.32 4.12 3dnfB1 LYS 205 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 3dnfB1 LYS 205 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 3dnfB1 LYS 205 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3dnfB1 LYS 205 HG3 0.01 0.16 0.06 -0.04 1.46 1.66 3dnfB1 LYS 205 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3dnfB1 LYS 205 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.58 3dnfB1 LYS 205 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 3dnfB1 LYS 205 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 3dnfB1 LEU 206 H 0.01 0.30 -0.23 -0.55 8.37 7.91 3dnfB1 LEU 206 HA 0.01 0.07 0.45 -0.75 4.35 4.13 3dnfB1 LEU 206 HB2 0.01 0.01 0.10 -0.04 1.64 1.73 3dnfB1 LEU 206 HB3 0.01 -0.01 0.08 -0.04 1.64 1.69 3dnfB1 LEU 206 HG 0.02 0.01 -0.16 -0.04 1.64 1.47 3dnfB1 LEU 206 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 3dnfB1 LEU 206 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3dnfB1 ALA 207 H -0.00 0.62 -0.11 -0.55 8.40 8.37 3dnfB1 ALA 207 HA -0.01 -0.09 0.16 -0.75 4.34 3.64 3dnfB1 ALA 207 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.35 3dnfB1 PRO 208 HA -0.01 0.19 0.54 -0.51 4.44 4.64 3dnfB1 PRO 208 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.20 3dnfB1 PRO 208 HB3 -0.01 0.04 0.15 -0.04 2.02 2.15 3dnfB1 PRO 208 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 3dnfB1 PRO 208 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 3dnfB1 PRO 208 HD2 -0.00 0.24 -0.28 -0.04 3.68 3.59 3dnfB1 PRO 208 HD3 -0.01 0.13 -0.04 -0.04 3.65 3.69 3dnfB1 GLU 209 H 0.00 0.49 -0.48 -0.55 8.60 8.07 3dnfB1 GLU 209 HA 0.00 0.05 0.48 -0.75 4.29 4.07 3dnfB1 GLU 209 HB2 0.00 0.11 0.07 -0.04 2.09 2.24 3dnfB1 GLU 209 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 3dnfB1 GLU 209 HG2 0.01 -0.06 0.12 -0.04 2.34 2.36 3dnfB1 GLU 209 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 3dnfB1 VAL 210 H 0.01 0.40 -0.34 -0.55 8.24 7.76 3dnfB1 VAL 210 HA 0.02 0.04 0.72 -0.75 4.13 4.17 3dnfB1 VAL 210 HB 0.04 -0.01 -0.18 -0.04 2.12 1.93 3dnfB1 VAL 210 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 3dnfB1 VAL 210 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 3dnfB1 ASP 211 H 0.05 0.37 0.31 -0.55 8.40 8.58 3dnfB1 ASP 211 HA 0.02 0.13 0.70 -0.75 4.63 4.73 3dnfB1 ASP 211 HB2 0.07 0.03 0.28 -0.04 2.71 3.04 3dnfB1 ASP 211 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 3dnfB1 VAL 212 H 0.08 0.22 0.25 -0.55 8.24 8.24 3dnfB1 VAL 212 HA 0.02 0.27 0.97 -0.75 4.13 4.63 3dnfB1 VAL 212 HB 0.06 0.11 0.02 -0.04 2.12 2.27 3dnfB1 VAL 212 HG13 0.22 -0.05 0.01 -0.04 0.97 1.10 3dnfB1 VAL 212 HG23 0.11 0.03 -0.18 -0.04 0.95 0.87 3dnfB1 MET 213 H -0.02 0.60 0.13 -0.55 8.47 8.64 3dnfB1 MET 213 HA 0.06 0.14 0.91 -0.75 4.52 4.88 3dnfB1 MET 213 HB2 -0.05 0.07 -0.02 -0.04 2.15 2.10 3dnfB1 MET 213 HB3 -0.00 -0.11 -0.12 -0.04 2.03 1.75 3dnfB1 MET 213 HG2 -0.01 0.16 -0.24 -0.04 2.63 2.50 3dnfB1 MET 213 HG3 -0.02 -0.01 -0.09 -0.04 2.56 2.39 3dnfB1 MET 213 HE3 0.02 -0.02 -0.17 -0.04 2.10 1.89 3dnfB1 ILE 214 H 0.10 0.84 0.33 -0.55 8.25 8.97 3dnfB1 ILE 214 HA 0.14 0.24 1.02 -0.75 4.18 4.83 3dnfB1 ILE 214 HB 0.14 -0.04 0.18 -0.04 1.89 2.13 3dnfB1 ILE 214 HG12 0.29 0.09 -0.18 -0.04 1.49 1.65 3dnfB1 ILE 214 HG13 0.36 -0.05 -0.11 -0.04 1.21 1.37 3dnfB1 ILE 214 HG23 0.15 -0.03 -0.19 -0.04 0.93 0.82 3dnfB1 ILE 214 HD13 0.37 0.04 -0.14 -0.04 0.88 1.11 3dnfB1 ILE 215 H 0.11 0.71 0.27 -0.55 8.25 8.79 3dnfB1 ILE 215 HA 0.08 0.15 0.85 -0.75 4.18 4.50 3dnfB1 ILE 215 HB 0.21 0.00 0.01 -0.04 1.89 2.07 3dnfB1 ILE 215 HG12 0.09 0.04 -0.36 -0.04 1.49 1.22 3dnfB1 ILE 215 HG13 0.09 0.05 -0.37 -0.04 1.21 0.95 3dnfB1 ILE 215 HG23 0.15 -0.05 -0.27 -0.04 0.93 0.73 3dnfB1 ILE 215 HD13 0.05 0.01 -0.22 -0.04 0.88 0.68 3dnfB1 ILE 216 H 0.05 0.54 0.38 -0.55 8.25 8.66 3dnfB1 ILE 216 HA -0.05 0.41 0.97 -0.75 4.18 4.75 3dnfB1 ILE 216 HB -0.03 -0.10 0.11 -0.04 1.89 1.83 3dnfB1 ILE 216 HG12 -0.01 -0.00 -0.21 -0.04 1.49 1.22 3dnfB1 ILE 216 HG13 0.02 0.06 -0.23 -0.04 1.21 1.02 3dnfB1 ILE 216 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.61 3dnfB1 ILE 216 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 3dnfB1 GLY 217 H -0.05 0.64 0.36 -0.55 8.43 8.82 3dnfB1 GLY 217 HA2 0.03 -0.08 0.30 -0.51 4.01 3.76 3dnfB1 GLY 217 HA3 0.11 0.01 0.70 -0.51 4.01 4.32 3dnfB1 GLY 218 H 0.07 0.03 0.16 -0.55 8.43 8.15 3dnfB1 GLY 218 HA2 0.07 0.12 0.55 -0.51 4.01 4.24 3dnfB1 GLY 218 HA3 0.07 0.01 0.39 -0.51 4.01 3.97 3dnfB1 LYS 219 H 0.09 0.16 0.19 -0.55 8.42 8.31 3dnfB1 LYS 219 HA 0.06 0.17 0.36 -0.75 4.32 4.16 3dnfB1 LYS 219 HB2 0.05 -0.05 0.08 -0.04 1.87 1.91 3dnfB1 LYS 219 HB3 0.03 0.09 0.02 -0.04 1.79 1.88 3dnfB1 LYS 219 HG2 0.19 0.09 0.01 -0.04 1.46 1.71 3dnfB1 LYS 219 HG3 0.12 -0.09 0.10 -0.04 1.46 1.55 3dnfB1 LYS 219 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 3dnfB1 LYS 219 HD3 0.04 0.06 0.01 -0.04 1.68 1.75 3dnfB1 LYS 219 HE2 0.05 0.06 0.01 -0.04 2.99 3.07 3dnfB1 LYS 219 HE3 0.03 -0.08 0.03 -0.04 2.99 2.94 3dnfB1 ASN 220 H 0.04 0.01 -0.15 -0.55 8.53 7.89 3dnfB1 ASN 220 HA 0.02 0.21 0.48 -0.75 4.76 4.71 3dnfB1 ASN 220 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 3dnfB1 ASN 220 HB3 0.02 0.06 0.06 -0.04 2.79 2.89 3dnfB1 ASN 220 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 3dnfB1 ASN 220 HD22 0.01 0.06 -0.00 -0.04 7.74 7.77 3dnfB1 SER 221 H 0.05 0.22 -0.59 -0.55 8.46 7.59 3dnfB1 SER 221 HA 0.06 0.03 0.63 -0.75 4.49 4.46 3dnfB1 SER 221 HB2 0.07 -0.01 0.13 -0.04 3.95 4.11 3dnfB1 SER 221 HB3 0.06 0.43 0.18 -0.04 3.93 4.57 3dnfB1 GLY 222 H 0.05 0.24 0.24 -0.55 8.43 8.40 3dnfB1 GLY 222 HA2 0.04 0.19 0.38 -0.51 4.01 4.12 3dnfB1 GLY 222 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 3dnfB1 ASN 223 H 0.04 0.05 -0.05 -0.55 8.53 8.03 3dnfB1 ASN 223 HA 0.05 0.19 0.59 -0.75 4.76 4.84 3dnfB1 ASN 223 HB2 0.04 -0.08 0.12 -0.04 2.88 2.92 3dnfB1 ASN 223 HB3 0.04 0.05 0.07 -0.04 2.79 2.91 3dnfB1 ASN 223 HD21 0.02 0.07 0.03 -0.04 7.03 7.11 3dnfB1 ASN 223 HD22 0.03 -0.06 0.05 -0.04 7.74 7.72 3dnfB1 THR 224 H 0.04 0.09 -0.32 -0.55 8.28 7.53 3dnfB1 THR 224 HA 0.05 0.08 0.68 -0.75 4.39 4.44 3dnfB1 THR 224 HB 0.01 0.32 0.06 -0.04 4.32 4.67 3dnfB1 THR 224 HG23 0.12 0.01 -0.28 -0.04 1.22 1.03 3dnfB1 ARG 225 H -0.03 0.46 -0.13 -0.55 8.46 8.20 3dnfB1 ARG 225 HA -0.25 0.06 0.33 -0.75 4.34 3.73 3dnfB1 ARG 225 HB2 0.02 0.10 0.16 -0.04 1.90 2.14 3dnfB1 ARG 225 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 3dnfB1 ARG 225 HG2 -0.31 -0.04 0.03 -0.04 1.67 1.31 3dnfB1 ARG 225 HG3 -0.15 0.10 0.02 -0.04 1.67 1.60 3dnfB1 ARG 225 HD2 0.05 -0.05 0.01 -0.04 3.22 3.19 3dnfB1 ARG 225 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 3dnfB1 ARG 226 H 0.06 0.13 -0.41 -0.55 8.46 7.68 3dnfB1 ARG 226 HA 0.25 0.10 0.50 -0.75 4.34 4.44 3dnfB1 ARG 226 HB2 0.08 0.02 0.12 -0.04 1.90 2.08 3dnfB1 ARG 226 HB3 0.06 0.05 0.01 -0.04 1.80 1.88 3dnfB1 ARG 226 HG2 0.05 0.02 -0.02 -0.04 1.67 1.68 3dnfB1 ARG 226 HG3 0.10 0.04 0.05 -0.04 1.67 1.81 3dnfB1 ARG 226 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 3dnfB1 ARG 226 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.14 3dnfB1 LEU 227 H 0.04 0.28 -0.24 -0.55 8.37 7.91 3dnfB1 LEU 227 HA 0.03 0.04 0.42 -0.75 4.35 4.08 3dnfB1 LEU 227 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 3dnfB1 LEU 227 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 3dnfB1 LEU 227 HG 0.04 0.04 0.06 -0.04 1.64 1.74 3dnfB1 LEU 227 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.72 3dnfB1 LEU 227 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 3dnfB1 TYR 228 H 0.04 0.43 -0.26 -0.55 8.29 7.95 3dnfB1 TYR 228 HA -0.08 0.05 0.38 -0.75 4.56 4.16 3dnfB1 TYR 228 HB2 -0.15 -0.05 -0.02 -0.04 3.06 2.80 3dnfB1 TYR 228 HB3 -0.41 0.08 0.09 -0.04 2.98 2.70 3dnfB1 TYR 228 HD2 -0.52 -0.01 -0.17 -0.04 7.15 6.41 3dnfB1 TYR 228 HE2 -0.22 0.16 -0.16 -0.04 6.85 6.58 3dnfB1 TYR 229 H -0.12 0.46 -0.12 -0.55 8.29 7.96 3dnfB1 TYR 229 HA -0.37 0.05 0.28 -0.75 4.56 3.77 3dnfB1 TYR 229 HB2 -0.04 0.01 0.17 -0.04 3.06 3.15 3dnfB1 TYR 229 HB3 -0.07 -0.00 -0.03 -0.04 2.98 2.83 3dnfB1 TYR 229 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.03 3dnfB1 TYR 229 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 3dnfB1 ILE 230 H 0.04 0.59 -0.11 -0.55 8.25 8.23 3dnfB1 ILE 230 HA -0.01 0.01 0.38 -0.75 4.18 3.81 3dnfB1 ILE 230 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 3dnfB1 ILE 230 HG12 -0.01 0.06 -0.15 -0.04 1.49 1.35 3dnfB1 ILE 230 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 3dnfB1 ILE 230 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 3dnfB1 ILE 230 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 3dnfB1 SER 231 H -0.09 0.38 -0.36 -0.55 8.46 7.83 3dnfB1 SER 231 HA -0.07 0.06 0.40 -0.75 4.49 4.13 3dnfB1 SER 231 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 3dnfB1 SER 231 HB3 -0.12 0.09 0.11 -0.04 3.93 3.97 3dnfB1 LYS 232 H -0.36 0.66 0.03 -0.55 8.42 8.19 3dnfB1 LYS 232 HA -0.28 0.24 0.38 -0.75 4.32 3.91 3dnfB1 LYS 232 HB2 -1.02 -0.03 0.05 -0.04 1.87 0.84 3dnfB1 LYS 232 HB3 -0.48 -0.00 0.07 -0.04 1.79 1.34 3dnfB1 LYS 232 HG2 -0.26 -0.11 -0.02 -0.04 1.46 1.02 3dnfB1 LYS 232 HG3 -0.19 0.00 -0.10 -0.04 1.46 1.13 3dnfB1 LYS 232 HD2 -0.26 0.08 0.19 -0.04 1.69 1.66 3dnfB1 LYS 232 HD3 -0.24 0.01 0.10 -0.04 1.68 1.51 3dnfB1 LYS 232 HE2 -0.04 -0.10 0.05 -0.04 2.99 2.86 3dnfB1 LYS 232 HE3 -0.11 -0.05 0.10 -0.04 2.99 2.89 3dnfB1 GLU 233 H -0.12 0.35 -0.51 -0.55 8.60 7.77 3dnfB1 GLU 233 HA -0.07 0.02 0.50 -0.75 4.29 3.98 3dnfB1 GLU 233 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.02 3dnfB1 GLU 233 HB3 -0.05 0.19 0.06 -0.04 1.99 2.15 3dnfB1 GLU 233 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.16 3dnfB1 GLU 233 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.24 3dnfB1 LEU 234 H -0.08 0.34 -0.25 -0.55 8.37 7.83 3dnfB1 LEU 234 HA -0.04 0.11 0.78 -0.75 4.35 4.44 3dnfB1 LEU 234 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 3dnfB1 LEU 234 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 3dnfB1 LEU 234 HG -0.04 0.04 -0.03 -0.04 1.64 1.58 3dnfB1 LEU 234 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 3dnfB1 LEU 234 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3dnfB1 ASN 235 H -0.10 0.38 -0.18 -0.55 8.53 8.08 3dnfB1 ASN 235 HA -0.06 0.13 0.54 -0.75 4.76 4.61 3dnfB1 ASN 235 HB2 -0.05 0.14 -0.37 -0.04 2.88 2.56 3dnfB1 ASN 235 HB3 -0.08 -0.12 -0.09 -0.04 2.79 2.47 3dnfB1 ASN 235 HD21 -0.02 0.13 -0.25 -0.04 7.03 6.86 3dnfB1 ASN 235 HD22 -0.02 0.43 -0.03 -0.04 7.74 8.08 3dnfB1 PRO 236 HA -0.16 0.13 0.49 -0.51 4.44 4.40 3dnfB1 PRO 236 HB2 -0.10 0.00 0.05 -0.04 2.28 2.19 3dnfB1 PRO 236 HB3 -0.08 0.01 0.14 -0.04 2.02 2.05 3dnfB1 PRO 236 HG2 -0.07 0.04 0.11 -0.04 2.03 2.07 3dnfB1 PRO 236 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 3dnfB1 PRO 236 HD2 -0.06 0.17 0.18 -0.04 3.68 3.93 3dnfB1 PRO 236 HD3 -0.06 0.15 0.04 -0.04 3.65 3.73 3dnfB1 ASN 237 H -0.14 0.17 -0.33 -0.55 8.53 7.67 3dnfB1 ASN 237 HA -0.49 0.10 0.45 -0.75 4.76 4.07 3dnfB1 ASN 237 HB2 -0.07 0.23 0.29 -0.04 2.88 3.29 3dnfB1 ASN 237 HB3 -0.01 -0.05 0.24 -0.04 2.79 2.93 3dnfB1 ASN 237 HD21 -0.02 -0.07 0.06 -0.04 7.03 6.96 3dnfB1 ASN 237 HD22 -0.03 0.28 0.16 -0.04 7.74 8.12 3dnfB1 THR 238 H -0.39 0.38 -0.62 -0.55 8.28 7.09 3dnfB1 THR 238 HA -0.19 0.28 0.94 -0.75 4.39 4.67 3dnfB1 THR 238 HB -0.31 -0.01 0.03 -0.04 4.32 3.98 3dnfB1 THR 238 HG23 0.00 -0.05 -0.19 -0.04 1.22 0.94 3dnfB1 TYR 239 H -0.03 0.59 0.33 -0.55 8.29 8.62 3dnfB1 TYR 239 HA -0.21 0.13 0.89 -0.75 4.56 4.62 3dnfB1 TYR 239 HB2 -0.54 -0.04 0.07 -0.04 3.06 2.50 3dnfB1 TYR 239 HB3 -0.90 -0.02 -0.00 -0.04 2.98 2.02 3dnfB1 TYR 239 HD2 -0.71 0.01 -0.05 -0.04 7.15 6.36 3dnfB1 TYR 239 HE2 -0.52 0.03 -0.02 -0.04 6.85 6.30 3dnfB1 HIS 240 H -0.16 0.18 0.13 -0.55 8.41 8.02 3dnfB1 HIS 240 HA -0.01 0.29 1.03 -0.75 4.63 5.19 3dnfB1 HIS 240 HB2 -0.37 -0.03 0.02 -0.04 3.26 2.84 3dnfB1 HIS 240 HB3 -0.60 -0.00 0.12 -0.04 3.20 2.67 3dnfB1 HIS 240 HD2 -0.03 -0.02 -0.28 -0.04 6.97 6.60 3dnfB1 HIS 240 HE1 -0.06 -0.18 -0.21 -0.04 7.75 7.26 3dnfB1 ILE 241 H -0.32 0.70 0.35 -0.55 8.25 8.43 3dnfB1 ILE 241 HA -0.23 0.15 0.80 -0.75 4.18 4.15 3dnfB1 ILE 241 HB -0.00 -0.09 0.04 -0.04 1.89 1.80 3dnfB1 ILE 241 HG12 0.08 0.10 -0.19 -0.04 1.49 1.44 3dnfB1 ILE 241 HG13 -0.04 -0.12 -0.22 -0.04 1.21 0.79 3dnfB1 ILE 241 HG23 0.26 0.03 -0.35 -0.04 0.93 0.82 3dnfB1 ILE 241 HD13 0.08 0.01 -0.30 -0.04 0.88 0.63 3dnfB1 GLU 242 H -0.12 0.15 0.19 -0.55 8.60 8.27 3dnfB1 GLU 242 HA -0.10 0.08 0.82 -0.75 4.29 4.33 3dnfB1 GLU 242 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 3dnfB1 GLU 242 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 3dnfB1 GLU 242 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 3dnfB1 GLU 242 HG3 -0.05 0.09 -0.03 -0.04 2.34 2.31 3dnfB1 THR 243 H -0.05 0.17 0.14 -0.55 8.28 8.00 3dnfB1 THR 243 HA -0.05 0.18 0.79 -0.75 4.39 4.56 3dnfB1 THR 243 HB -0.01 0.00 0.03 -0.04 4.32 4.30 3dnfB1 THR 243 HG23 0.00 -0.09 0.04 -0.04 1.22 1.13 3dnfB1 ALA 244 H -0.02 0.20 0.06 -0.55 8.40 8.09 3dnfB1 ALA 244 HA -0.00 0.11 0.46 -0.75 4.34 4.16 3dnfB1 ALA 244 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 3dnfB1 GLU 245 H -0.01 -0.04 -0.37 -0.55 8.60 7.62 3dnfB1 GLU 245 HA -0.04 0.16 0.34 -0.75 4.29 4.00 3dnfB1 GLU 245 HB2 -0.02 -0.11 -0.03 -0.04 2.09 1.90 3dnfB1 GLU 245 HB3 -0.03 0.09 -0.02 -0.04 1.99 1.99 3dnfB1 GLU 245 HG2 0.00 -0.12 0.01 -0.04 2.34 2.19 3dnfB1 GLU 245 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 3dnfB1 GLU 246 H -0.02 0.28 -0.40 -0.55 8.60 7.91 3dnfB1 GLU 246 HA -0.07 0.13 0.41 -0.75 4.29 4.01 3dnfB1 GLU 246 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 3dnfB1 GLU 246 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 3dnfB1 GLU 246 HG2 -0.00 0.09 0.00 -0.04 2.34 2.39 3dnfB1 GLU 246 HG3 -0.01 -0.11 0.01 -0.04 2.34 2.19 3dnfB1 LEU 247 H -0.06 0.25 -0.36 -0.55 8.37 7.66 3dnfB1 LEU 247 HA -0.27 -0.04 0.34 -0.75 4.35 3.62 3dnfB1 LEU 247 HB2 -0.04 0.19 0.10 -0.04 1.64 1.85 3dnfB1 LEU 247 HB3 0.12 0.04 -0.13 -0.04 1.64 1.63 3dnfB1 LEU 247 HG 0.10 -0.13 0.01 -0.04 1.64 1.57 3dnfB1 LEU 247 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 3dnfB1 LEU 247 HD23 0.48 0.00 -0.10 -0.04 0.89 1.23 3dnfB1 GLN 248 H -2.15 0.11 0.23 -0.55 8.47 6.12 3dnfB1 GLN 248 HA -0.52 0.20 0.58 -0.75 4.36 3.87 3dnfB1 GLN 248 HB2 -2.69 -0.05 0.19 -0.04 2.15 -0.45 3dnfB1 GLN 248 HB3 -0.75 -0.10 0.08 -0.04 2.02 1.21 3dnfB1 GLN 248 HG2 -0.45 0.02 0.04 -0.04 2.40 1.97 3dnfB1 GLN 248 HG3 -0.96 0.24 0.13 -0.04 2.39 1.76 3dnfB1 GLN 248 HE21 0.14 0.02 0.02 -0.04 6.97 7.11 3dnfB1 GLN 248 HE22 -0.29 -0.07 0.03 -0.04 7.69 7.32 3dnfB1 PRO 249 HA 0.10 0.11 0.35 -0.51 4.44 4.48 3dnfB1 PRO 249 HB2 -0.06 -0.01 -0.01 -0.04 2.28 2.17 3dnfB1 PRO 249 HB3 -0.02 0.12 0.08 -0.04 2.02 2.16 3dnfB1 PRO 249 HG2 -0.08 0.02 0.08 -0.04 2.03 2.01 3dnfB1 PRO 249 HG3 -0.07 0.10 0.09 -0.04 2.03 2.11 3dnfB1 PRO 249 HD2 -0.21 0.02 0.22 -0.04 3.68 3.68 3dnfB1 PRO 249 HD3 -0.20 0.35 0.30 -0.04 3.65 4.06 3dnfB1 GLU 250 H -0.24 0.05 -0.40 -0.55 8.60 7.46 3dnfB1 GLU 250 HA -0.02 0.08 0.29 -0.75 4.29 3.89 3dnfB1 GLU 250 HB2 -0.10 -0.02 0.05 -0.04 2.09 1.99 3dnfB1 GLU 250 HB3 -0.16 -0.02 -0.00 -0.04 1.99 1.77 3dnfB1 GLU 250 HG2 0.09 0.05 -0.16 -0.04 2.34 2.28 3dnfB1 GLU 250 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 3dnfB1 TRP 251 H -0.38 0.33 -0.27 -0.55 7.97 7.10 3dnfB1 TRP 251 HA -0.27 0.06 0.29 -0.75 4.62 3.94 3dnfB1 TRP 251 HB2 -1.24 0.07 -0.02 -0.04 3.23 2.00 3dnfB1 TRP 251 HB3 -0.79 0.02 0.03 -0.04 3.23 2.44 3dnfB1 TRP 251 HD1 -0.32 -0.00 -0.09 -0.04 7.22 6.76 3dnfB1 TRP 251 HE1 -0.26 -0.01 0.01 -0.04 10.20 9.91 3dnfB1 TRP 251 HE3 -0.49 0.06 -0.05 -0.04 7.59 7.06 3dnfB1 TRP 251 HZ2 -0.13 -0.01 0.04 -0.04 7.44 7.30 3dnfB1 TRP 251 HZ3 -0.06 -0.06 -0.14 -0.04 7.13 6.83 3dnfB1 TRP 251 HH2 -0.07 -0.02 -0.07 -0.04 7.19 6.99 3dnfB1 PHE 252 H 0.04 0.37 -0.50 -0.55 8.34 7.70 3dnfB1 PHE 252 HA 0.10 0.17 0.65 -0.75 4.62 4.78 3dnfB1 PHE 252 HB2 0.02 0.10 -0.02 -0.04 3.15 3.21 3dnfB1 PHE 252 HB3 0.04 -0.04 0.04 -0.04 3.06 3.06 3dnfB1 PHE 252 HD2 0.03 0.05 -0.15 -0.04 7.28 7.17 3dnfB1 PHE 252 HE2 0.05 -0.05 -0.21 -0.04 7.38 7.13 3dnfB1 PHE 252 HZ 0.22 -0.08 -0.14 -0.04 7.32 7.28 3dnfB1 ARG 253 H 0.08 0.33 -0.33 -0.55 8.46 7.98 3dnfB1 ARG 253 HA 0.08 0.05 0.65 -0.75 4.34 4.37 3dnfB1 ARG 253 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 3dnfB1 ARG 253 HB3 0.04 -0.05 0.02 -0.04 1.80 1.78 3dnfB1 ARG 253 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.65 3dnfB1 ARG 253 HG3 0.05 0.13 0.06 -0.04 1.67 1.86 3dnfB1 ARG 253 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 3dnfB1 ARG 253 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 3dnfB1 GLY 254 H 0.06 0.16 0.17 -0.55 8.43 8.27 3dnfB1 GLY 254 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 3dnfB1 GLY 254 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 3dnfB1 VAL 255 H 0.09 0.19 -0.31 -0.55 8.24 7.66 3dnfB1 VAL 255 HA 0.07 0.11 0.67 -0.75 4.13 4.22 3dnfB1 VAL 255 HB 0.17 0.04 -0.13 -0.04 2.12 2.17 3dnfB1 VAL 255 HG13 0.14 -0.05 -0.23 -0.04 0.97 0.79 3dnfB1 VAL 255 HG23 0.13 0.03 -0.26 -0.04 0.95 0.80 3dnfB1 LYS 256 H 0.06 0.05 0.19 -0.55 8.42 8.15 3dnfB1 LYS 256 HA 0.04 0.24 0.96 -0.75 4.32 4.80 3dnfB1 LYS 256 HB2 0.03 0.05 0.02 -0.04 1.87 1.93 3dnfB1 LYS 256 HB3 0.03 -0.04 0.15 -0.04 1.79 1.89 3dnfB1 LYS 256 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 3dnfB1 LYS 256 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 3dnfB1 LYS 256 HD2 0.02 -0.01 0.00 -0.04 1.69 1.65 3dnfB1 LYS 256 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3dnfB1 LYS 256 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3dnfB1 LYS 256 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 3dnfB1 ARG 257 H 0.05 0.05 0.25 -0.55 8.46 8.26 3dnfB1 ARG 257 HA 0.04 0.36 1.14 -0.75 4.34 5.13 3dnfB1 ARG 257 HB2 0.03 -0.10 0.26 -0.04 1.90 2.05 3dnfB1 ARG 257 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 3dnfB1 ARG 257 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 3dnfB1 ARG 257 HG3 0.02 -0.10 -0.15 -0.04 1.67 1.40 3dnfB1 ARG 257 HD2 0.02 0.06 0.07 -0.04 3.22 3.33 3dnfB1 ARG 257 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 3dnfB1 VAL 258 H 0.06 0.81 0.36 -0.55 8.24 8.92 3dnfB1 VAL 258 HA 0.12 0.18 1.04 -0.75 4.13 4.72 3dnfB1 VAL 258 HB 0.07 -0.08 0.05 -0.04 2.12 2.12 3dnfB1 VAL 258 HG13 0.23 -0.00 -0.19 -0.04 0.97 0.97 3dnfB1 VAL 258 HG23 0.18 0.01 -0.21 -0.04 0.95 0.89 3dnfB1 GLY 259 H 0.08 0.78 0.34 -0.55 8.43 9.09 3dnfB1 GLY 259 HA2 0.04 0.27 1.02 -0.51 4.01 4.83 3dnfB1 GLY 259 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 3dnfB1 ILE 260 H 0.03 0.63 0.38 -0.55 8.25 8.75 3dnfB1 ILE 260 HA 0.06 0.30 1.10 -0.75 4.18 4.89 3dnfB1 ILE 260 HB 0.02 -0.08 0.07 -0.04 1.89 1.86 3dnfB1 ILE 260 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 3dnfB1 ILE 260 HG13 0.06 0.01 -0.49 -0.04 1.21 0.74 3dnfB1 ILE 260 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 3dnfB1 ILE 260 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 3dnfB1 SER 261 H 0.05 0.79 0.41 -0.55 8.46 9.16 3dnfB1 SER 261 HA 0.02 0.13 0.49 -0.75 4.49 4.38 3dnfB1 SER 261 HB2 0.03 0.07 0.01 -0.04 3.95 4.01 3dnfB1 SER 261 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 3dnfB1 ALA 262 H 0.03 0.30 0.29 -0.55 8.40 8.47 3dnfB1 ALA 262 HA 0.03 0.15 0.94 -0.75 4.34 4.71 3dnfB1 ALA 262 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 3dnfB1 GLY 263 H 0.05 0.65 0.37 -0.55 8.43 8.96 3dnfB1 GLY 263 HA2 0.06 0.18 0.51 -0.51 4.01 4.25 3dnfB1 GLY 263 HA3 0.07 -0.08 0.41 -0.51 4.01 3.89 3dnfB1 ALA 264 H 0.08 0.08 0.12 -0.55 8.40 8.13 3dnfB1 ALA 264 HA 0.14 0.43 0.17 -0.75 4.34 4.32 3dnfB1 ALA 264 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 3dnfB1 SER 265 H 0.11 0.02 -0.48 -0.55 8.46 7.57 3dnfB1 SER 265 HA 0.22 0.18 0.74 -0.75 4.49 4.88 3dnfB1 SER 265 HB2 0.10 -0.06 0.06 -0.04 3.95 4.01 3dnfB1 SER 265 HB3 0.12 0.08 0.09 -0.04 3.93 4.18 3dnfB1 THR 266 H 0.13 0.43 -0.35 -0.55 8.28 7.93 3dnfB1 THR 266 HA -0.10 0.16 0.83 -0.75 4.39 4.53 3dnfB1 THR 266 HB -0.08 0.09 0.04 -0.04 4.32 4.32 3dnfB1 THR 266 HG23 -0.21 0.04 -0.15 -0.04 1.22 0.86 3dnfB1 PRO 267 HA -1.48 0.12 0.55 -0.51 4.44 3.13 3dnfB1 PRO 267 HB2 -0.25 -0.05 0.06 -0.04 2.28 1.99 3dnfB1 PRO 267 HB3 -0.10 0.09 0.09 -0.04 2.02 2.06 3dnfB1 PRO 267 HG2 -1.26 -0.10 0.07 -0.04 2.03 0.70 3dnfB1 PRO 267 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 3dnfB1 PRO 267 HD2 -0.37 0.08 0.27 -0.04 3.68 3.62 3dnfB1 PRO 267 HD3 -0.03 0.26 0.19 -0.04 3.65 4.02 3dnfB1 ASP 268 H -0.35 0.20 0.17 -0.55 8.40 7.87 3dnfB1 ASP 268 HA -0.18 0.12 0.38 -0.75 4.63 4.20 3dnfB1 ASP 268 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 3dnfB1 ASP 268 HB3 -0.03 0.08 0.01 -0.04 2.70 2.72 3dnfB1 TRP 269 H 0.01 0.06 -0.26 -0.55 7.97 7.23 3dnfB1 TRP 269 HA -0.05 0.17 0.46 -0.75 4.62 4.45 3dnfB1 TRP 269 HB2 -0.03 0.10 0.04 -0.04 3.23 3.29 3dnfB1 TRP 269 HB3 -0.04 0.05 0.04 -0.04 3.23 3.24 3dnfB1 TRP 269 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.11 3dnfB1 TRP 269 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.13 3dnfB1 TRP 269 HE3 -0.02 0.03 -0.26 -0.04 7.59 7.29 3dnfB1 TRP 269 HZ2 0.01 -0.06 -0.33 -0.04 7.44 7.02 3dnfB1 TRP 269 HZ3 -0.01 0.04 -0.06 -0.04 7.13 7.06 3dnfB1 TRP 269 HH2 -0.00 -0.00 -0.05 -0.04 7.19 7.10 3dnfB1 ILE 270 H -0.94 0.17 -0.29 -0.55 8.25 6.65 3dnfB1 ILE 270 HA -0.42 0.11 0.61 -0.75 4.18 3.73 3dnfB1 ILE 270 HB -0.63 0.11 0.08 -0.04 1.89 1.41 3dnfB1 ILE 270 HG12 -0.89 0.04 0.03 -0.04 1.49 0.63 3dnfB1 ILE 270 HG13 -2.70 -0.06 -0.04 -0.04 1.21 -1.63 3dnfB1 ILE 270 HG23 -0.26 0.00 -0.14 -0.04 0.93 0.49 3dnfB1 ILE 270 HD13 -0.57 -0.00 0.05 -0.04 0.88 0.31 3dnfB1 ILE 271 H -0.25 0.30 -0.16 -0.55 8.25 7.59 3dnfB1 ILE 271 HA -0.09 0.04 0.36 -0.75 4.18 3.74 3dnfB1 ILE 271 HB -0.09 0.11 0.04 -0.04 1.89 1.90 3dnfB1 ILE 271 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 3dnfB1 ILE 271 HG13 -0.19 0.02 -0.12 -0.04 1.21 0.88 3dnfB1 ILE 271 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.72 3dnfB1 ILE 271 HD13 -0.10 -0.01 -0.25 -0.04 0.88 0.48 3dnfB1 GLU 272 H -0.04 0.44 -0.28 -0.55 8.60 8.18 3dnfB1 GLU 272 HA -0.01 0.07 0.51 -0.75 4.29 4.10 3dnfB1 GLU 272 HB2 0.07 0.05 0.09 -0.04 2.09 2.25 3dnfB1 GLU 272 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 3dnfB1 GLU 272 HG2 0.01 0.22 0.05 -0.04 2.34 2.57 3dnfB1 GLU 272 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3dnfB1 GLN 273 H 0.02 0.34 -0.27 -0.55 8.47 8.01 3dnfB1 GLN 273 HA 0.04 0.08 0.44 -0.75 4.36 4.16 3dnfB1 GLN 273 HB2 -0.01 0.10 0.24 -0.04 2.15 2.44 3dnfB1 GLN 273 HB3 0.03 -0.09 0.01 -0.04 2.02 1.93 3dnfB1 GLN 273 HG2 0.14 0.02 0.05 -0.04 2.40 2.57 3dnfB1 GLN 273 HG3 0.27 0.29 0.13 -0.04 2.39 3.04 3dnfB1 GLN 273 HE21 0.35 -0.03 -0.02 -0.04 6.97 7.24 3dnfB1 GLN 273 HE22 0.26 0.05 -0.02 -0.04 7.69 7.95 3dnfB1 VAL 274 H -0.04 0.45 -0.22 -0.55 8.24 7.88 3dnfB1 VAL 274 HA -0.02 0.01 0.46 -0.75 4.13 3.84 3dnfB1 VAL 274 HB -0.03 0.11 0.09 -0.04 2.12 2.25 3dnfB1 VAL 274 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 3dnfB1 VAL 274 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 3dnfB1 LYS 275 H -0.02 0.55 -0.10 -0.55 8.42 8.29 3dnfB1 LYS 275 HA -0.03 0.03 0.34 -0.75 4.32 3.90 3dnfB1 LYS 275 HB2 -0.02 0.01 0.07 -0.04 1.87 1.88 3dnfB1 LYS 275 HB3 -0.02 0.04 0.17 -0.04 1.79 1.94 3dnfB1 LYS 275 HG2 -0.02 0.02 -0.25 -0.04 1.46 1.17 3dnfB1 LYS 275 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.35 3dnfB1 LYS 275 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 3dnfB1 LYS 275 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3dnfB1 LYS 275 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3dnfB1 LYS 275 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3dnfB1 SER 276 H -0.02 0.59 -0.16 -0.55 8.46 8.32 3dnfB1 SER 276 HA -0.04 0.08 0.51 -0.75 4.49 4.29 3dnfB1 SER 276 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 3dnfB1 SER 276 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 3dnfB1 ARG 277 H -0.04 0.32 -0.35 -0.55 8.46 7.84 3dnfB1 ARG 277 HA -0.06 0.09 0.68 -0.75 4.34 4.30 3dnfB1 ARG 277 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 3dnfB1 ARG 277 HB3 -0.05 0.05 0.19 -0.04 1.80 1.95 3dnfB1 ARG 277 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.50 3dnfB1 ARG 277 HG3 -0.07 0.02 -0.12 -0.04 1.67 1.45 3dnfB1 ARG 277 HD2 -0.08 0.05 -0.09 -0.04 3.22 3.06 3dnfB1 ARG 277 HD3 -0.08 -0.07 0.14 -0.04 3.22 3.16 3dnfB1 ILE 278 H -0.13 0.54 -0.09 -0.55 8.25 8.02 3dnfB1 ILE 278 HA -0.50 0.05 0.46 -0.75 4.18 3.43 3dnfB1 ILE 278 HB -0.17 0.13 0.13 -0.04 1.89 1.93 3dnfB1 ILE 278 HG12 -0.76 -0.01 -0.07 -0.04 1.49 0.61 3dnfB1 ILE 278 HG13 -0.17 0.06 0.00 -0.04 1.21 1.06 3dnfB1 ILE 278 HG23 -0.43 -0.01 -0.19 -0.04 0.93 0.26 3dnfB1 ILE 278 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 3dnfB1 GLN 279 H -0.11 0.45 -0.13 -0.55 8.47 8.14 3dnfB1 GLN 279 HA -0.08 0.01 0.48 -0.75 4.36 4.02 3dnfB1 GLN 279 HB2 -0.05 0.00 0.12 -0.04 2.15 2.18 3dnfB1 GLN 279 HB3 -0.04 0.03 0.01 -0.04 2.02 1.97 3dnfB1 GLN 279 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 3dnfB1 GLN 279 HG3 -0.06 -0.01 0.01 -0.04 2.39 2.29 3dnfB1 GLN 279 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 3dnfB1 GLN 279 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 3dnfB1 GLU 280 H -0.09 0.17 -0.61 -0.55 8.60 7.52 3dnfB1 GLU 280 HA -0.05 0.08 0.56 -0.75 4.29 4.13 3dnfB1 GLU 280 HB2 -0.05 0.11 0.17 -0.04 2.09 2.28 3dnfB1 GLU 280 HB3 -0.06 0.09 0.11 -0.04 1.99 2.08 3dnfB1 GLU 280 HG2 -0.04 0.03 0.07 -0.04 2.34 2.36 3dnfB1 GLU 280 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3dnfB1 ILE 281 H -0.14 0.34 -0.20 -0.55 8.25 7.70 3dnfB1 ILE 281 HA -0.06 0.02 0.59 -0.75 4.18 3.98 3dnfB1 ILE 281 HB -0.30 0.07 0.14 -0.04 1.89 1.77 3dnfB1 ILE 281 HG12 -0.05 -0.06 -0.01 -0.04 1.49 1.32 3dnfB1 ILE 281 HG13 -0.11 0.11 -0.02 -0.04 1.21 1.15 3dnfB1 ILE 281 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.83 3dnfB1 ILE 281 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.51 3dnfB1 CYS 282 H -0.11 0.41 -0.21 -0.55 8.50 8.04 3dnfB1 CYS 282 HA -0.01 0.17 0.62 -0.75 4.58 4.61 3dnfB1 CYS 282 HB2 -0.04 -0.11 0.05 -0.04 2.97 2.83 3dnfB1 CYS 282 HB3 -0.00 0.04 -0.02 -0.04 2.97 2.94