============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 2 0.900 25.870 1.424 15.207 -99.200 -91.000 PHE 9 1.000 38.685 11.008 1.230 -99.200 -91.000 TYR 11 0.840 37.976 16.428 7.109 -99.200 -91.000 HIS 20 0.900 39.207 21.683 4.300 -99.200 -91.000 HIS 26 0.900 28.507 14.332 2.559 -99.200 -91.000 HIS 27 0.900 34.465 12.378 8.802 -99.200 -91.000 HIS 30 0.900 24.938 17.549 6.396 -99.200 -91.000 HIS 31 0.900 29.195 8.759 8.575 -99.200 -91.000 TYR 34 0.840 22.380 11.153 8.255 -99.200 -91.000 HIS 46 0.900 17.224 -2.865 25.731 -99.200 -91.000 PHE 66 1.000 16.873 10.742 7.940 -99.200 -91.000 HIS 71 0.900 27.654 4.356 10.985 -99.200 -91.000 HIS 74 0.900 25.945 10.080 4.634 -99.200 -91.000 PHE 77 1.000 29.724 9.798 -1.362 -99.200 -91.000 TRP 78 1.040 32.600 8.993 4.877 -99.200 -91.000 TRP6 78 1.020 31.726 10.962 3.882 -99.200 -91.000 PHE 100 1.000 25.167 -1.874 -16.002 -99.200 -91.000 TRP 122 1.040 22.538 8.088 -0.303 -99.200 -91.000 TRP6 122 1.020 24.883 8.166 -0.047 -99.200 -91.000 TRP 124 1.040 23.205 3.024 -3.342 -99.200 -91.000 TRP6 124 1.020 25.280 2.948 -2.203 -99.200 -91.000 TYR 127 0.840 27.530 -9.939 -8.240 -99.200 -91.000 PHE 152 1.000 30.892 5.421 -7.532 -99.200 -91.000 TRP 157 1.040 20.371 12.842 1.226 -99.200 -91.000 TRP6 157 1.020 19.211 13.570 3.153 -99.200 -91.000 HIS 159 0.900 23.871 16.112 3.131 -99.200 -91.000 TYR 161 0.840 24.062 18.597 -5.416 -99.200 -91.000 TYR 162 0.840 22.538 24.685 -3.455 -99.200 -91.000 TYR 165 0.840 30.075 20.175 -8.367 -99.200 -91.000 TYR 172 0.840 27.979 15.340 -6.281 -99.200 -91.000 HIS 174 0.900 26.787 14.193 -16.300 -99.200 -91.000 TRP 177 1.040 30.412 8.573 -12.993 -99.200 -91.000 TRP6 177 1.020 30.267 6.291 -12.379 -99.200 -91.000 TRP 182 1.040 36.751 3.125 -11.255 -99.200 -91.000 TRP6 182 1.020 34.727 1.908 -11.507 -99.200 -91.000 PHE 189 1.000 32.499 -7.935 -9.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dc5A1 LYS 1 HA -0.07 -0.04 0.18 -0.75 4.32 3.63 3dc5A1 HIS 2 H -0.12 0.06 0.08 -0.55 8.41 7.89 3dc5A1 HIS 2 HA -0.00 0.01 0.42 -0.75 4.63 4.30 3dc5A1 HIS 2 HB2 -0.14 0.02 0.06 -0.04 3.26 3.15 3dc5A1 HIS 2 HB3 -0.32 0.02 0.02 -0.04 3.20 2.88 3dc5A1 HIS 2 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.87 3dc5A1 HIS 2 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76 3dc5A1 THR 3 H 0.09 0.18 0.18 -0.55 8.28 8.18 3dc5A1 THR 3 HA -0.03 0.18 0.91 -0.75 4.39 4.69 3dc5A1 THR 3 HB -0.00 -0.00 -0.02 -0.04 4.32 4.25 3dc5A1 THR 3 HG23 -0.00 0.06 -0.20 -0.04 1.22 1.03 3dc5A1 LEU 4 H -0.07 0.12 0.09 -0.55 8.37 7.96 3dc5A1 LEU 4 HA -0.18 0.13 0.52 -0.75 4.35 4.07 3dc5A1 LEU 4 HB2 -0.20 -0.03 0.06 -0.04 1.64 1.43 3dc5A1 LEU 4 HB3 -0.13 -0.05 0.12 -0.04 1.64 1.54 3dc5A1 LEU 4 HG -0.24 0.17 -0.29 -0.04 1.64 1.23 3dc5A1 LEU 4 HD13 -0.59 -0.00 -0.10 -0.04 0.93 0.20 3dc5A1 LEU 4 HD23 -0.50 -0.03 -0.09 -0.04 0.89 0.22 3dc5A1 PRO 5 HA 0.08 0.03 0.54 -0.51 4.44 4.58 3dc5A1 PRO 5 HB2 0.18 0.17 -0.06 -0.04 2.28 2.53 3dc5A1 PRO 5 HB3 0.17 -0.00 0.09 -0.04 2.02 2.24 3dc5A1 PRO 5 HG2 0.52 -0.00 0.02 -0.04 2.03 2.53 3dc5A1 PRO 5 HG3 0.39 0.03 0.08 -0.04 2.03 2.49 3dc5A1 PRO 5 HD2 -0.13 -0.01 0.20 -0.04 3.68 3.71 3dc5A1 PRO 5 HD3 0.29 0.28 0.29 -0.04 3.65 4.46 3dc5A1 ASP 6 H 0.02 0.07 0.14 -0.55 8.40 8.08 3dc5A1 ASP 6 HA -0.04 0.00 0.52 -0.75 4.63 4.36 3dc5A1 ASP 6 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.65 3dc5A1 ASP 6 HB3 -0.15 0.10 0.03 -0.04 2.70 2.64 3dc5A1 LEU 7 H -0.67 0.01 0.16 -0.55 8.37 7.33 3dc5A1 LEU 7 HA -0.58 0.15 0.46 -0.75 4.35 3.63 3dc5A1 LEU 7 HB2 -1.00 0.06 0.14 -0.04 1.64 0.80 3dc5A1 LEU 7 HB3 -1.58 0.01 0.10 -0.04 1.64 0.14 3dc5A1 LEU 7 HG -1.65 -0.05 0.09 -0.04 1.64 -0.01 3dc5A1 LEU 7 HD13 -0.91 -0.01 -0.05 -0.04 0.93 -0.08 3dc5A1 LEU 7 HD23 -1.59 0.02 0.01 -0.04 0.89 -0.72 3dc5A1 PRO 8 HA -0.13 0.12 0.63 -0.51 4.44 4.55 3dc5A1 PRO 8 HB2 0.11 -0.01 0.15 -0.04 2.28 2.50 3dc5A1 PRO 8 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 3dc5A1 PRO 8 HG2 0.22 0.24 0.07 -0.04 2.03 2.52 3dc5A1 PRO 8 HG3 0.07 0.01 -0.02 -0.04 2.03 2.05 3dc5A1 PRO 8 HD2 -0.88 0.09 0.15 -0.04 3.68 3.00 3dc5A1 PRO 8 HD3 -0.19 0.11 0.14 -0.04 3.65 3.67 3dc5A1 PHE 9 H -0.84 0.21 -0.43 -0.55 8.34 6.73 3dc5A1 PHE 9 HA -0.08 0.10 0.58 -0.75 4.62 4.46 3dc5A1 PHE 9 HB2 -0.07 -0.10 0.09 -0.04 3.15 3.03 3dc5A1 PHE 9 HB3 -0.05 0.11 -0.08 -0.04 3.06 3.00 3dc5A1 PHE 9 HD2 -0.09 0.19 -0.30 -0.04 7.28 7.03 3dc5A1 PHE 9 HE2 -0.05 0.20 -0.02 -0.04 7.38 7.48 3dc5A1 PHE 9 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 3dc5A1 ASP 10 H 0.11 0.11 0.13 -0.55 8.40 8.20 3dc5A1 ASP 10 HA -0.22 0.20 0.64 -0.75 4.63 4.49 3dc5A1 ASP 10 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 3dc5A1 ASP 10 HB3 0.06 -0.08 0.12 -0.04 2.70 2.75 3dc5A1 TYR 11 H -0.03 0.17 0.16 -0.55 8.29 8.04 3dc5A1 TYR 11 HA 0.02 0.15 0.22 -0.75 4.56 4.19 3dc5A1 TYR 11 HB2 -0.06 -0.02 0.14 -0.04 3.06 3.07 3dc5A1 TYR 11 HB3 -0.42 0.04 0.11 -0.04 2.98 2.66 3dc5A1 TYR 11 HD2 -0.10 -0.04 -0.07 -0.04 7.15 6.90 3dc5A1 TYR 11 HE2 -0.14 0.05 0.00 -0.04 6.85 6.72 3dc5A1 ALA 12 H 0.24 0.07 -0.27 -0.55 8.40 7.89 3dc5A1 ALA 12 HA 0.21 0.13 0.72 -0.75 4.34 4.64 3dc5A1 ALA 12 HB3 0.17 0.01 0.08 -0.04 1.41 1.63 3dc5A1 ASP 13 H 0.13 0.51 -0.25 -0.55 8.40 8.24 3dc5A1 ASP 13 HA 0.02 0.09 0.35 -0.75 4.63 4.35 3dc5A1 ASP 13 HB2 0.07 0.21 0.07 -0.04 2.71 3.02 3dc5A1 ASP 13 HB3 -0.06 -0.00 0.07 -0.04 2.70 2.66 3dc5A1 LEU 14 H -0.01 0.10 -0.38 -0.55 8.37 7.54 3dc5A1 LEU 14 HA -0.11 0.24 0.73 -0.75 4.35 4.45 3dc5A1 LEU 14 HB2 -0.00 0.09 -0.03 -0.04 1.64 1.66 3dc5A1 LEU 14 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 3dc5A1 LEU 14 HG -0.54 -0.06 -0.17 -0.04 1.64 0.83 3dc5A1 LEU 14 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.61 3dc5A1 LEU 14 HD23 -0.56 0.05 -0.35 -0.04 0.89 -0.01 3dc5A1 GLU 15 H 0.04 0.23 -0.28 -0.55 8.60 8.05 3dc5A1 GLU 15 HA 0.06 -0.06 0.39 -0.75 4.29 3.92 3dc5A1 GLU 15 HB2 0.05 0.14 0.09 -0.04 2.09 2.33 3dc5A1 GLU 15 HB3 0.04 -0.02 0.01 -0.04 1.99 1.99 3dc5A1 GLU 15 HG2 0.09 -0.03 -0.06 -0.04 2.34 2.30 3dc5A1 GLU 15 HG3 0.10 0.03 0.11 -0.04 2.34 2.54 3dc5A1 PRO 16 HA 0.04 -0.05 0.25 -0.51 4.44 4.17 3dc5A1 PRO 16 HB2 0.02 0.03 0.09 -0.04 2.28 2.39 3dc5A1 PRO 16 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 3dc5A1 PRO 16 HG2 0.04 0.06 -0.03 -0.04 2.03 2.06 3dc5A1 PRO 16 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 3dc5A1 PRO 16 HD2 0.03 0.16 0.15 -0.04 3.68 3.98 3dc5A1 PRO 16 HD3 0.02 0.09 0.29 -0.04 3.65 4.02 3dc5A1 VAL 17 H 0.07 0.46 0.13 -0.55 8.24 8.35 3dc5A1 VAL 17 HA 0.19 0.07 0.51 -0.75 4.13 4.14 3dc5A1 VAL 17 HB 0.07 0.16 0.12 -0.04 2.12 2.42 3dc5A1 VAL 17 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.84 3dc5A1 VAL 17 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.94 3dc5A1 ILE 18 H 0.12 0.44 -0.16 -0.55 8.25 8.10 3dc5A1 ILE 18 HA 0.28 0.14 0.75 -0.75 4.18 4.59 3dc5A1 ILE 18 HB 0.17 -0.04 -0.03 -0.04 1.89 1.96 3dc5A1 ILE 18 HG12 0.39 0.11 -0.07 -0.04 1.49 1.88 3dc5A1 ILE 18 HG13 0.20 -0.06 -0.41 -0.04 1.21 0.90 3dc5A1 ILE 18 HG23 0.26 0.02 -0.05 -0.04 0.93 1.11 3dc5A1 ILE 18 HD13 0.27 0.01 -0.04 -0.04 0.88 1.07 3dc5A1 SER 19 H 0.15 0.12 0.04 -0.55 8.46 8.23 3dc5A1 SER 19 HA 0.11 0.12 0.24 -0.75 4.49 4.21 3dc5A1 SER 19 HB2 0.09 -0.03 0.09 -0.04 3.95 4.06 3dc5A1 SER 19 HB3 0.07 0.17 0.05 -0.04 3.93 4.17 3dc5A1 HIS 20 H 0.20 0.18 0.16 -0.55 8.41 8.40 3dc5A1 HIS 20 HA 0.14 0.34 0.42 -0.75 4.63 4.78 3dc5A1 HIS 20 HB2 0.07 0.03 0.07 -0.04 3.26 3.40 3dc5A1 HIS 20 HB3 0.05 -0.02 0.11 -0.04 3.20 3.30 3dc5A1 HIS 20 HD2 -0.00 -0.01 -0.25 -0.04 6.97 6.67 3dc5A1 HIS 20 HE1 0.09 0.01 -0.00 -0.04 7.75 7.81 3dc5A1 GLU 21 H 0.17 0.12 -0.11 -0.55 8.60 8.23 3dc5A1 GLU 21 HA 0.03 0.08 0.36 -0.75 4.29 4.01 3dc5A1 GLU 21 HB2 0.10 0.04 0.07 -0.04 2.09 2.26 3dc5A1 GLU 21 HB3 0.07 -0.01 0.01 -0.04 1.99 2.03 3dc5A1 GLU 21 HG2 0.05 -0.00 -0.20 -0.04 2.34 2.14 3dc5A1 GLU 21 HG3 0.04 -0.00 0.05 -0.04 2.34 2.38 3dc5A1 ILE 22 H 0.09 0.04 -0.35 -0.55 8.25 7.48 3dc5A1 ILE 22 HA 0.09 0.04 0.41 -0.75 4.18 3.97 3dc5A1 ILE 22 HB 0.15 0.09 0.07 -0.04 1.89 2.16 3dc5A1 ILE 22 HG12 0.07 -0.01 -0.07 -0.04 1.49 1.44 3dc5A1 ILE 22 HG13 0.09 -0.11 -0.03 -0.04 1.21 1.12 3dc5A1 ILE 22 HG23 0.16 0.09 -0.14 -0.04 0.93 1.01 3dc5A1 ILE 22 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 3dc5A1 MET 23 H 0.14 0.59 -0.07 -0.55 8.47 8.59 3dc5A1 MET 23 HA 0.27 0.03 0.32 -0.75 4.52 4.39 3dc5A1 MET 23 HB2 0.18 0.10 0.24 -0.04 2.15 2.62 3dc5A1 MET 23 HB3 0.25 -0.07 0.06 -0.04 2.03 2.23 3dc5A1 MET 23 HG2 0.19 0.15 -0.06 -0.04 2.63 2.88 3dc5A1 MET 23 HG3 0.24 0.00 0.00 -0.04 2.56 2.77 3dc5A1 MET 23 HE3 0.31 -0.00 -0.02 -0.04 2.10 2.34 3dc5A1 GLN 24 H -0.14 0.58 -0.22 -0.55 8.47 8.15 3dc5A1 GLN 24 HA -0.68 0.01 0.37 -0.75 4.36 3.30 3dc5A1 GLN 24 HB2 -0.71 0.01 0.10 -0.04 2.15 1.51 3dc5A1 GLN 24 HB3 -0.24 0.06 0.16 -0.04 2.02 1.96 3dc5A1 GLN 24 HG2 -0.23 0.00 -0.18 -0.04 2.40 1.95 3dc5A1 GLN 24 HG3 -0.60 -0.03 0.04 -0.04 2.39 1.76 3dc5A1 GLN 24 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 3dc5A1 GLN 24 HE22 -0.27 0.01 0.00 -0.04 7.69 7.38 3dc5A1 LEU 25 H -0.01 0.66 0.02 -0.55 8.37 8.49 3dc5A1 LEU 25 HA -0.01 0.00 0.47 -0.75 4.35 4.06 3dc5A1 LEU 25 HB2 0.09 0.12 0.20 -0.04 1.64 2.02 3dc5A1 LEU 25 HB3 0.13 -0.07 -0.00 -0.04 1.64 1.65 3dc5A1 LEU 25 HG -0.01 0.01 0.09 -0.04 1.64 1.69 3dc5A1 LEU 25 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 3dc5A1 LEU 25 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3dc5A1 HIS 26 H 0.25 0.91 -0.06 -0.55 8.41 8.97 3dc5A1 HIS 26 HA 0.20 -0.08 0.33 -0.75 4.63 4.32 3dc5A1 HIS 26 HB2 0.28 0.20 0.09 -0.04 3.26 3.79 3dc5A1 HIS 26 HB3 0.44 0.06 0.06 -0.04 3.20 3.71 3dc5A1 HIS 26 HD2 0.05 -0.11 0.07 -0.04 6.97 6.93 3dc5A1 HIS 26 HE1 0.16 0.01 -0.01 -0.04 7.75 7.86 3dc5A1 HIS 27 H 0.21 0.58 -0.20 -0.55 8.41 8.45 3dc5A1 HIS 27 HA 0.15 0.05 0.54 -0.75 4.63 4.61 3dc5A1 HIS 27 HB2 -0.74 -0.00 0.10 -0.04 3.26 2.59 3dc5A1 HIS 27 HB3 -0.02 0.08 0.22 -0.04 3.20 3.44 3dc5A1 HIS 27 HD2 -0.59 -0.01 -0.00 -0.04 6.97 6.32 3dc5A1 HIS 27 HE1 -0.12 -0.04 -0.06 -0.04 7.75 7.49 3dc5A1 GLN 28 H 0.02 0.64 0.12 -0.55 8.47 8.70 3dc5A1 GLN 28 HA -0.22 0.07 0.27 -0.75 4.36 3.72 3dc5A1 GLN 28 HB2 -0.10 0.08 0.09 -0.04 2.15 2.18 3dc5A1 GLN 28 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.93 3dc5A1 GLN 28 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 3dc5A1 GLN 28 HG3 -0.02 0.04 0.16 -0.04 2.39 2.53 3dc5A1 GLN 28 HE21 -0.15 -0.03 0.02 -0.04 6.97 6.76 3dc5A1 GLN 28 HE22 0.05 0.00 0.03 -0.04 7.69 7.73 3dc5A1 LYS 29 H -0.03 0.42 -0.18 -0.55 8.42 8.08 3dc5A1 LYS 29 HA -0.14 0.17 0.92 -0.75 4.32 4.52 3dc5A1 LYS 29 HB2 -0.16 0.13 0.22 -0.04 1.87 2.01 3dc5A1 LYS 29 HB3 -0.29 -0.04 0.03 -0.04 1.79 1.45 3dc5A1 LYS 29 HG2 -0.09 -0.03 -0.11 -0.04 1.46 1.19 3dc5A1 LYS 29 HG3 -0.11 -0.04 0.00 -0.04 1.46 1.28 3dc5A1 LYS 29 HD2 -0.13 -0.02 0.02 -0.04 1.69 1.52 3dc5A1 LYS 29 HD3 -0.11 0.16 -0.04 -0.04 1.68 1.65 3dc5A1 LYS 29 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.80 3dc5A1 LYS 29 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82 3dc5A1 HIS 30 H 0.01 0.49 0.12 -0.55 8.41 8.48 3dc5A1 HIS 30 HA -0.34 0.00 0.30 -0.75 4.63 3.84 3dc5A1 HIS 30 HB2 -0.01 0.23 0.27 -0.04 3.26 3.71 3dc5A1 HIS 30 HB3 -0.39 -0.03 0.04 -0.04 3.20 2.77 3dc5A1 HIS 30 HD2 -0.12 0.06 -0.30 -0.04 6.97 6.57 3dc5A1 HIS 30 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3dc5A1 HIS 31 H 0.20 0.61 0.12 -0.55 8.41 8.80 3dc5A1 HIS 31 HA 0.03 0.00 0.34 -0.75 4.63 4.25 3dc5A1 HIS 31 HB2 0.42 0.01 0.16 -0.04 3.26 3.82 3dc5A1 HIS 31 HB3 0.17 0.22 0.22 -0.04 3.20 3.77 3dc5A1 HIS 31 HD2 0.22 -0.16 0.04 -0.04 6.97 7.03 3dc5A1 HIS 31 HE1 0.43 0.04 -0.05 -0.04 7.75 8.12 3dc5A1 ALA 32 H -0.05 0.31 -0.35 -0.55 8.40 7.76 3dc5A1 ALA 32 HA -0.14 -0.02 0.34 -0.75 4.34 3.77 3dc5A1 ALA 32 HB3 -0.14 0.03 -0.03 -0.04 1.41 1.22 3dc5A1 THR 33 H -0.17 0.61 -0.29 -0.55 8.28 7.88 3dc5A1 THR 33 HA -0.11 -0.03 0.44 -0.75 4.39 3.94 3dc5A1 THR 33 HB -0.36 0.13 0.16 -0.04 4.32 4.21 3dc5A1 THR 33 HG23 -0.15 -0.03 -0.07 -0.04 1.22 0.93 3dc5A1 TYR 34 H -0.22 0.49 -0.11 -0.55 8.29 7.90 3dc5A1 TYR 34 HA -0.05 -0.05 0.47 -0.75 4.56 4.18 3dc5A1 TYR 34 HB2 0.04 0.14 0.09 -0.04 3.06 3.29 3dc5A1 TYR 34 HB3 -0.06 0.11 0.11 -0.04 2.98 3.10 3dc5A1 TYR 34 HD2 -0.32 -0.02 -0.03 -0.04 7.15 6.75 3dc5A1 TYR 34 HE2 -0.64 -0.06 -0.07 -0.04 6.85 6.04 3dc5A1 VAL 35 H 0.08 0.56 -0.15 -0.55 8.24 8.18 3dc5A1 VAL 35 HA -0.15 0.00 0.40 -0.75 4.13 3.63 3dc5A1 VAL 35 HB -0.10 0.13 0.09 -0.04 2.12 2.20 3dc5A1 VAL 35 HG13 -0.11 -0.07 -0.37 -0.04 0.97 0.38 3dc5A1 VAL 35 HG23 -0.25 0.02 -0.16 -0.04 0.95 0.52 3dc5A1 ASN 36 H -0.04 0.65 -0.04 -0.55 8.53 8.55 3dc5A1 ASN 36 HA -0.02 0.05 0.43 -0.75 4.76 4.46 3dc5A1 ASN 36 HB2 -0.04 0.04 0.16 -0.04 2.88 3.00 3dc5A1 ASN 36 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.71 3dc5A1 ASN 36 HD21 -0.07 -0.03 -0.05 -0.04 7.03 6.84 3dc5A1 ASN 36 HD22 -0.06 -0.06 -0.05 -0.04 7.74 7.53 3dc5A1 ASN 37 H 0.01 0.68 -0.08 -0.55 8.53 8.60 3dc5A1 ASN 37 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 3dc5A1 ASN 37 HB2 0.09 0.12 0.16 -0.04 2.88 3.22 3dc5A1 ASN 37 HB3 0.10 -0.08 0.05 -0.04 2.79 2.82 3dc5A1 ASN 37 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.96 3dc5A1 ASN 37 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.73 3dc5A1 LEU 38 H 0.03 0.69 -0.18 -0.55 8.37 8.36 3dc5A1 LEU 38 HA 0.04 -0.08 0.39 -0.75 4.35 3.95 3dc5A1 LEU 38 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.56 3dc5A1 LEU 38 HB3 -0.07 0.19 0.20 -0.04 1.64 1.92 3dc5A1 LEU 38 HG -0.04 -0.01 -0.24 -0.04 1.64 1.31 3dc5A1 LEU 38 HD13 -0.03 -0.05 0.04 -0.04 0.93 0.85 3dc5A1 LEU 38 HD23 -0.56 0.01 -0.01 -0.04 0.89 0.29 3dc5A1 ASN 39 H 0.03 0.64 -0.11 -0.55 8.53 8.54 3dc5A1 ASN 39 HA 0.10 -0.02 0.51 -0.75 4.76 4.59 3dc5A1 ASN 39 HB2 0.02 0.15 0.19 -0.04 2.88 3.20 3dc5A1 ASN 39 HB3 0.02 -0.04 0.05 -0.04 2.79 2.79 3dc5A1 ASN 39 HD21 0.01 0.39 0.00 -0.04 7.03 7.40 3dc5A1 ASN 39 HD22 -0.00 -0.10 -0.03 -0.04 7.74 7.56 3dc5A1 GLN 40 H 0.03 0.46 -0.18 -0.55 8.47 8.24 3dc5A1 GLN 40 HA 0.03 0.02 0.46 -0.75 4.36 4.11 3dc5A1 GLN 40 HB2 0.03 0.11 0.19 -0.04 2.15 2.45 3dc5A1 GLN 40 HB3 0.03 -0.09 0.04 -0.04 2.02 1.97 3dc5A1 GLN 40 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3dc5A1 GLN 40 HG3 0.01 0.13 0.07 -0.04 2.39 2.57 3dc5A1 GLN 40 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 3dc5A1 GLN 40 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3dc5A1 ILE 41 H 0.05 0.64 -0.08 -0.55 8.25 8.31 3dc5A1 ILE 41 HA 0.05 -0.02 0.47 -0.75 4.18 3.93 3dc5A1 ILE 41 HB 0.06 0.11 0.13 -0.04 1.89 2.15 3dc5A1 ILE 41 HG12 0.07 -0.08 -0.02 -0.04 1.49 1.42 3dc5A1 ILE 41 HG13 0.07 0.02 0.03 -0.04 1.21 1.28 3dc5A1 ILE 41 HG23 0.06 -0.04 -0.16 -0.04 0.93 0.75 3dc5A1 ILE 41 HD13 0.11 0.01 -0.27 -0.04 0.88 0.69 3dc5A1 GLU 42 H 0.07 0.69 0.03 -0.55 8.60 8.84 3dc5A1 GLU 42 HA 0.07 -0.03 0.49 -0.75 4.29 4.06 3dc5A1 GLU 42 HB2 0.07 0.18 0.17 -0.04 2.09 2.47 3dc5A1 GLU 42 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 3dc5A1 GLU 42 HG2 0.09 -0.07 0.07 -0.04 2.34 2.38 3dc5A1 GLU 42 HG3 0.09 0.15 0.12 -0.04 2.34 2.66 3dc5A1 GLU 43 H 0.05 0.39 -0.47 -0.55 8.60 8.02 3dc5A1 GLU 43 HA 0.05 -0.00 0.38 -0.75 4.29 3.97 3dc5A1 GLU 43 HB2 0.03 0.23 0.23 -0.04 2.09 2.55 3dc5A1 GLU 43 HB3 0.04 -0.08 0.02 -0.04 1.99 1.92 3dc5A1 GLU 43 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 3dc5A1 GLU 43 HG3 0.02 0.19 0.10 -0.04 2.34 2.61 3dc5A1 LYS 44 H 0.05 0.54 0.07 -0.55 8.42 8.52 3dc5A1 LYS 44 HA 0.04 -0.00 0.46 -0.75 4.32 4.06 3dc5A1 LYS 44 HB2 0.04 0.08 0.18 -0.04 1.87 2.13 3dc5A1 LYS 44 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 3dc5A1 LYS 44 HG2 0.03 0.17 0.11 -0.04 1.46 1.73 3dc5A1 LYS 44 HG3 0.03 -0.03 0.03 -0.04 1.46 1.44 3dc5A1 LYS 44 HD2 0.02 -0.04 0.04 -0.04 1.69 1.68 3dc5A1 LYS 44 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 3dc5A1 LYS 44 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 3dc5A1 LYS 44 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3dc5A1 LEU 45 H 0.06 0.71 -0.19 -0.55 8.37 8.40 3dc5A1 LEU 45 HA 0.03 -0.03 0.39 -0.75 4.35 3.98 3dc5A1 LEU 45 HB2 0.05 0.12 0.10 -0.04 1.64 1.87 3dc5A1 LEU 45 HB3 0.07 0.12 0.11 -0.04 1.64 1.90 3dc5A1 LEU 45 HG 0.04 -0.06 -0.07 -0.04 1.64 1.50 3dc5A1 LEU 45 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 3dc5A1 LEU 45 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 3dc5A1 HIS 46 H 0.14 0.65 -0.06 -0.55 8.41 8.60 3dc5A1 HIS 46 HA 0.01 -0.02 0.44 -0.75 4.63 4.31 3dc5A1 HIS 46 HB2 0.01 0.03 0.13 -0.04 3.26 3.40 3dc5A1 HIS 46 HB3 0.01 0.14 0.17 -0.04 3.20 3.48 3dc5A1 HIS 46 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 3dc5A1 HIS 46 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 3dc5A1 GLU 47 H 0.08 0.50 -0.19 -0.55 8.60 8.43 3dc5A1 GLU 47 HA -0.07 0.02 0.38 -0.75 4.29 3.87 3dc5A1 GLU 47 HB2 0.02 0.15 0.14 -0.04 2.09 2.36 3dc5A1 GLU 47 HB3 0.01 -0.06 0.03 -0.04 1.99 1.92 3dc5A1 GLU 47 HG2 0.08 -0.06 0.04 -0.04 2.34 2.36 3dc5A1 GLU 47 HG3 0.08 0.37 0.11 -0.04 2.34 2.86 3dc5A1 ALA 48 H -0.01 0.51 -0.16 -0.55 8.40 8.19 3dc5A1 ALA 48 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 3dc5A1 ALA 48 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 3dc5A1 VAL 49 H -0.05 0.74 -0.01 -0.55 8.24 8.37 3dc5A1 VAL 49 HA -0.03 -0.04 0.39 -0.75 4.13 3.69 3dc5A1 VAL 49 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 3dc5A1 VAL 49 HG13 -0.06 0.12 0.12 -0.04 0.97 1.12 3dc5A1 VAL 49 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 3dc5A1 SER 50 H -0.26 0.83 -0.02 -0.55 8.46 8.47 3dc5A1 SER 50 HA -0.12 0.03 0.43 -0.75 4.49 4.08 3dc5A1 SER 50 HB2 -0.17 -0.06 0.08 -0.04 3.95 3.75 3dc5A1 SER 50 HB3 -0.67 -0.01 0.12 -0.04 3.93 3.33 3dc5A1 LYS 51 H -0.09 0.43 -0.27 -0.55 8.42 7.94 3dc5A1 LYS 51 HA -0.04 0.11 0.69 -0.75 4.32 4.33 3dc5A1 LYS 51 HB2 -0.03 0.06 0.13 -0.04 1.87 1.98 3dc5A1 LYS 51 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 3dc5A1 LYS 51 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3dc5A1 LYS 51 HG3 -0.05 0.02 0.03 -0.04 1.46 1.42 3dc5A1 LYS 51 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3dc5A1 LYS 51 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3dc5A1 LYS 51 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 3dc5A1 LYS 51 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3dc5A1 GLY 52 H -0.04 0.29 -0.48 -0.55 8.43 7.65 3dc5A1 GLY 52 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 3dc5A1 GLY 52 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 3dc5A1 ASN 53 H -0.02 0.70 -0.00 -0.55 8.53 8.66 3dc5A1 ASN 53 HA -0.01 0.16 0.88 -0.75 4.76 5.04 3dc5A1 ASN 53 HB2 -0.01 0.13 0.04 -0.04 2.88 3.00 3dc5A1 ASN 53 HB3 -0.01 -0.05 0.24 -0.04 2.79 2.93 3dc5A1 ASN 53 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 3dc5A1 ASN 53 HD22 -0.00 0.09 0.02 -0.04 7.74 7.80 3dc5A1 LEU 54 H -0.01 0.46 -0.14 -0.55 8.37 8.14 3dc5A1 LEU 54 HA -0.00 0.08 0.33 -0.75 4.35 4.00 3dc5A1 LEU 54 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 3dc5A1 LEU 54 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.70 3dc5A1 LEU 54 HG 0.00 -0.03 -0.20 -0.04 1.64 1.38 3dc5A1 LEU 54 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 3dc5A1 LEU 54 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.86 3dc5A1 LYS 55 H -0.00 0.13 -0.18 -0.55 8.42 7.81 3dc5A1 LYS 55 HA 0.00 0.09 0.37 -0.75 4.32 4.03 3dc5A1 LYS 55 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 3dc5A1 LYS 55 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 3dc5A1 LYS 55 HG2 0.00 0.00 -0.08 -0.04 1.46 1.35 3dc5A1 LYS 55 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 3dc5A1 LYS 55 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3dc5A1 LYS 55 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3dc5A1 LYS 55 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3dc5A1 LYS 55 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3dc5A1 GLU 56 H 0.00 0.12 -0.22 -0.55 8.60 7.96 3dc5A1 GLU 56 HA 0.01 0.06 0.44 -0.75 4.29 4.04 3dc5A1 GLU 56 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 3dc5A1 GLU 56 HB3 0.00 0.10 0.11 -0.04 1.99 2.16 3dc5A1 GLU 56 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 3dc5A1 GLU 56 HG3 0.01 0.03 -0.11 -0.04 2.34 2.22 3dc5A1 ALA 57 H 0.00 0.56 -0.13 -0.55 8.40 8.29 3dc5A1 ALA 57 HA 0.01 0.02 0.45 -0.75 4.34 4.06 3dc5A1 ALA 57 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 3dc5A1 ILE 58 H 0.01 0.55 -0.16 -0.55 8.25 8.10 3dc5A1 ILE 58 HA 0.01 0.03 0.57 -0.75 4.18 4.04 3dc5A1 ILE 58 HB 0.01 0.11 0.18 -0.04 1.89 2.15 3dc5A1 ILE 58 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 3dc5A1 ILE 58 HG13 0.01 0.11 0.06 -0.04 1.21 1.35 3dc5A1 ILE 58 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3dc5A1 ILE 58 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.77 3dc5A1 ALA 59 H 0.01 0.50 -0.09 -0.55 8.40 8.27 3dc5A1 ALA 59 HA 0.01 -0.00 0.40 -0.75 4.34 4.00 3dc5A1 ALA 59 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 3dc5A1 LEU 60 H 0.02 0.36 -0.45 -0.55 8.37 7.75 3dc5A1 LEU 60 HA 0.03 0.03 0.57 -0.75 4.35 4.23 3dc5A1 LEU 60 HB2 0.03 0.14 0.09 -0.04 1.64 1.85 3dc5A1 LEU 60 HB3 0.04 -0.09 0.10 -0.04 1.64 1.64 3dc5A1 LEU 60 HG 0.02 0.20 -0.02 -0.04 1.64 1.81 3dc5A1 LEU 60 HD13 0.03 -0.03 -0.26 -0.04 0.93 0.62 3dc5A1 LEU 60 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 3dc5A1 GLN 61 H 0.03 0.52 -0.34 -0.55 8.47 8.13 3dc5A1 GLN 61 HA 0.04 -0.02 0.38 -0.75 4.36 4.01 3dc5A1 GLN 61 HB2 0.02 0.16 0.17 -0.04 2.15 2.47 3dc5A1 GLN 61 HB3 0.03 -0.09 0.02 -0.04 2.02 1.93 3dc5A1 GLN 61 HG2 0.02 -0.07 0.07 -0.04 2.40 2.37 3dc5A1 GLN 61 HG3 0.02 0.21 0.25 -0.04 2.39 2.83 3dc5A1 GLN 61 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3dc5A1 GLN 61 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 3dc5A1 PRO 62 HA 0.06 0.04 0.48 -0.51 4.44 4.52 3dc5A1 PRO 62 HB2 0.02 0.04 0.02 -0.04 2.28 2.33 3dc5A1 PRO 62 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 3dc5A1 PRO 62 HG2 0.01 0.07 0.07 -0.04 2.03 2.15 3dc5A1 PRO 62 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 3dc5A1 PRO 62 HD2 0.03 0.37 -0.06 -0.04 3.68 3.98 3dc5A1 PRO 62 HD3 0.02 0.19 0.11 -0.04 3.65 3.93 3dc5A1 ALA 63 H 0.06 0.28 -0.35 -0.55 8.40 7.85 3dc5A1 ALA 63 HA 0.17 0.01 0.43 -0.75 4.34 4.20 3dc5A1 ALA 63 HB3 0.09 0.04 0.09 -0.04 1.41 1.58 3dc5A1 LEU 64 H 0.07 0.52 -0.04 -0.55 8.37 8.37 3dc5A1 LEU 64 HA 0.07 0.01 0.53 -0.75 4.35 4.20 3dc5A1 LEU 64 HB2 0.05 0.03 0.06 -0.04 1.64 1.75 3dc5A1 LEU 64 HB3 0.05 0.09 0.13 -0.04 1.64 1.86 3dc5A1 LEU 64 HG 0.03 -0.06 -0.09 -0.04 1.64 1.48 3dc5A1 LEU 64 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 3dc5A1 LEU 64 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3dc5A1 LYS 65 H 0.08 0.68 -0.05 -0.55 8.42 8.57 3dc5A1 LYS 65 HA 0.03 0.02 0.39 -0.75 4.32 4.01 3dc5A1 LYS 65 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 3dc5A1 LYS 65 HB3 0.10 0.07 0.14 -0.04 1.79 2.05 3dc5A1 LYS 65 HG2 0.09 -0.03 -0.22 -0.04 1.46 1.25 3dc5A1 LYS 65 HG3 0.02 -0.00 0.06 -0.04 1.46 1.51 3dc5A1 LYS 65 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 3dc5A1 LYS 65 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 3dc5A1 LYS 65 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 3dc5A1 LYS 65 HE3 0.06 0.02 -0.01 -0.04 2.99 3.01 3dc5A1 PHE 66 H 0.25 0.55 -0.20 -0.55 8.34 8.40 3dc5A1 PHE 66 HA 0.06 -0.05 0.29 -0.75 4.62 4.17 3dc5A1 PHE 66 HB2 0.10 0.09 0.13 -0.04 3.15 3.43 3dc5A1 PHE 66 HB3 0.10 0.05 0.19 -0.04 3.06 3.36 3dc5A1 PHE 66 HD2 0.21 -0.03 -0.01 -0.04 7.28 7.41 3dc5A1 PHE 66 HE2 0.50 -0.03 -0.03 -0.04 7.38 7.77 3dc5A1 PHE 66 HZ 0.64 -0.02 -0.03 -0.04 7.32 7.86 3dc5A1 ASN 67 H 0.18 0.61 -0.01 -0.55 8.53 8.77 3dc5A1 ASN 67 HA -0.08 0.01 0.52 -0.75 4.76 4.45 3dc5A1 ASN 67 HB2 0.10 0.10 0.13 -0.04 2.88 3.16 3dc5A1 ASN 67 HB3 0.09 0.11 0.09 -0.04 2.79 3.04 3dc5A1 ASN 67 HD21 0.33 -0.02 -0.03 -0.04 7.03 7.26 3dc5A1 ASN 67 HD22 0.34 -0.03 0.09 -0.04 7.74 8.10 3dc5A1 GLY 68 H 0.00 0.58 0.03 -0.55 8.43 8.50 3dc5A1 GLY 68 HA2 -0.06 0.00 0.54 -0.51 4.01 3.98 3dc5A1 GLY 68 HA3 -0.04 0.12 0.34 -0.51 4.01 3.93 3dc5A1 GLY 69 H -0.07 0.57 -0.09 -0.55 8.43 8.29 3dc5A1 GLY 69 HA2 -0.18 -0.09 0.53 -0.51 4.01 3.76 3dc5A1 GLY 69 HA3 -0.15 0.41 0.39 -0.51 4.01 4.16 3dc5A1 GLY 70 H -0.42 0.45 -0.27 -0.55 8.43 7.64 3dc5A1 GLY 70 HA2 -0.52 -0.05 0.29 -0.51 4.01 3.22 3dc5A1 GLY 70 HA3 -1.37 0.02 0.35 -0.51 4.01 2.51 3dc5A1 HIS 71 H -0.07 0.47 -0.29 -0.55 8.41 7.97 3dc5A1 HIS 71 HA 0.08 -0.02 0.29 -0.75 4.63 4.23 3dc5A1 HIS 71 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 3dc5A1 HIS 71 HB3 -0.11 0.11 0.19 -0.04 3.20 3.35 3dc5A1 HIS 71 HD2 -0.21 -0.01 -0.02 -0.04 6.97 6.68 3dc5A1 HIS 71 HE1 0.14 0.17 0.08 -0.04 7.75 8.09 3dc5A1 ILE 72 H -0.15 0.67 0.02 -0.55 8.25 8.24 3dc5A1 ILE 72 HA -0.28 -0.00 0.44 -0.75 4.18 3.58 3dc5A1 ILE 72 HB -0.24 0.11 0.20 -0.04 1.89 1.92 3dc5A1 ILE 72 HG12 -0.15 -0.05 0.03 -0.04 1.49 1.29 3dc5A1 ILE 72 HG13 -0.14 0.05 0.08 -0.04 1.21 1.16 3dc5A1 ILE 72 HG23 -0.26 -0.02 -0.13 -0.04 0.93 0.47 3dc5A1 ILE 72 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 3dc5A1 ASN 73 H -0.39 0.81 -0.09 -0.55 8.53 8.32 3dc5A1 ASN 73 HA -0.48 -0.01 0.36 -0.75 4.76 3.86 3dc5A1 ASN 73 HB2 -0.83 0.04 0.07 -0.04 2.88 2.13 3dc5A1 ASN 73 HB3 -2.48 -0.10 -0.08 -0.04 2.79 0.08 3dc5A1 ASN 73 HD21 -0.38 0.17 -0.52 -0.04 7.03 6.26 3dc5A1 ASN 73 HD22 -0.60 -0.12 -0.19 -0.04 7.74 6.79 3dc5A1 HIS 74 H -0.34 0.67 -0.00 -0.55 8.41 8.19 3dc5A1 HIS 74 HA -0.55 -0.04 0.48 -0.75 4.63 3.76 3dc5A1 HIS 74 HB2 -1.06 0.15 0.15 -0.04 3.26 2.46 3dc5A1 HIS 74 HB3 -0.77 -0.05 0.05 -0.04 3.20 2.39 3dc5A1 HIS 74 HD2 -0.49 -0.02 -0.01 -0.04 6.97 6.39 3dc5A1 HIS 74 HE1 -0.21 -0.04 -0.01 -0.04 7.75 7.44 3dc5A1 SER 75 H -0.27 0.58 -0.23 -0.55 8.46 8.00 3dc5A1 SER 75 HA 0.20 -0.00 0.38 -0.75 4.49 4.32 3dc5A1 SER 75 HB2 -0.17 0.11 0.18 -0.04 3.95 4.03 3dc5A1 SER 75 HB3 0.01 -0.07 0.06 -0.04 3.93 3.88 3dc5A1 ILE 76 H -0.16 0.50 -0.18 -0.55 8.25 7.85 3dc5A1 ILE 76 HA 0.02 0.02 0.38 -0.75 4.18 3.86 3dc5A1 ILE 76 HB 0.06 0.11 0.15 -0.04 1.89 2.16 3dc5A1 ILE 76 HG12 -0.04 -0.03 -0.00 -0.04 1.49 1.38 3dc5A1 ILE 76 HG13 -0.10 0.09 0.07 -0.04 1.21 1.22 3dc5A1 ILE 76 HG23 0.22 -0.03 -0.20 -0.04 0.93 0.88 3dc5A1 ILE 76 HD13 -0.25 -0.03 -0.06 -0.04 0.88 0.50 3dc5A1 PHE 77 H -0.11 0.58 -0.08 -0.55 8.34 8.18 3dc5A1 PHE 77 HA -0.11 -0.03 0.29 -0.75 4.62 4.01 3dc5A1 PHE 77 HB2 -0.18 0.08 0.09 -0.04 3.15 3.10 3dc5A1 PHE 77 HB3 -0.86 0.09 0.15 -0.04 3.06 2.40 3dc5A1 PHE 77 HD2 -0.48 0.03 -0.01 -0.04 7.28 6.77 3dc5A1 PHE 77 HE2 -0.04 0.07 0.05 -0.04 7.38 7.42 3dc5A1 PHE 77 HZ 0.04 0.04 0.03 -0.04 7.32 7.39 3dc5A1 TRP 78 H -0.32 0.56 -0.20 -0.55 7.97 7.46 3dc5A1 TRP 78 HA 0.01 -0.03 0.32 -0.75 4.62 4.16 3dc5A1 TRP 78 HB2 0.02 0.10 0.04 -0.04 3.23 3.35 3dc5A1 TRP 78 HB3 -0.10 -0.11 0.10 -0.04 3.23 3.07 3dc5A1 TRP 78 HD1 0.21 0.04 -0.05 -0.04 7.22 7.37 3dc5A1 TRP 78 HE1 0.97 -0.05 -0.11 -0.04 10.20 10.97 3dc5A1 TRP 78 HE3 0.06 0.02 -0.08 -0.04 7.59 7.55 3dc5A1 TRP 78 HZ2 0.21 0.00 -0.08 -0.04 7.44 7.54 3dc5A1 TRP 78 HZ3 0.21 -0.03 -0.06 -0.04 7.13 7.21 3dc5A1 TRP 78 HH2 -0.68 -0.09 -0.17 -0.04 7.19 6.22 3dc5A1 THR 79 H 0.17 0.38 -0.16 -0.55 8.28 8.12 3dc5A1 THR 79 HA 0.16 0.05 0.65 -0.75 4.39 4.49 3dc5A1 THR 79 HB 0.09 -0.11 0.14 -0.04 4.32 4.40 3dc5A1 THR 79 HG23 0.12 0.03 0.09 -0.04 1.22 1.42 3dc5A1 ASN 80 H 0.07 0.40 -0.36 -0.55 8.53 8.10 3dc5A1 ASN 80 HA 0.06 0.02 0.62 -0.75 4.76 4.71 3dc5A1 ASN 80 HB2 0.03 0.23 0.17 -0.04 2.88 3.27 3dc5A1 ASN 80 HB3 0.28 -0.12 0.17 -0.04 2.79 3.07 3dc5A1 ASN 80 HD21 0.18 0.09 -0.07 -0.04 7.03 7.19 3dc5A1 ASN 80 HD22 0.12 -0.03 -0.13 -0.04 7.74 7.65 3dc5A1 LEU 81 H 0.06 0.38 -0.29 -0.55 8.37 7.98 3dc5A1 LEU 81 HA -0.12 0.31 0.98 -0.75 4.35 4.77 3dc5A1 LEU 81 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 3dc5A1 LEU 81 HB3 -0.22 -0.05 0.02 -0.04 1.64 1.35 3dc5A1 LEU 81 HG -0.45 0.17 -0.12 -0.04 1.64 1.20 3dc5A1 LEU 81 HD13 -0.52 -0.05 -0.06 -0.04 0.93 0.26 3dc5A1 LEU 81 HD23 -0.20 0.01 -0.09 -0.04 0.89 0.58 3dc5A1 ALA 82 H -0.16 0.69 0.22 -0.55 8.40 8.61 3dc5A1 ALA 82 HA -0.21 0.04 0.51 -0.75 4.34 3.93 3dc5A1 ALA 82 HB3 -0.02 0.01 -0.22 -0.04 1.41 1.13 3dc5A1 LYS 83 H -0.14 0.10 0.09 -0.55 8.42 7.92 3dc5A1 LYS 83 HA -0.09 0.17 0.61 -0.75 4.32 4.26 3dc5A1 LYS 83 HB2 -0.09 0.12 0.19 -0.04 1.87 2.06 3dc5A1 LYS 83 HB3 -0.04 -0.12 0.17 -0.04 1.79 1.76 3dc5A1 LYS 83 HG2 -0.01 -0.08 -0.09 -0.04 1.46 1.24 3dc5A1 LYS 83 HG3 -0.02 0.06 0.14 -0.04 1.46 1.59 3dc5A1 LYS 83 HD2 -0.00 -0.05 0.07 -0.04 1.69 1.67 3dc5A1 LYS 83 HD3 -0.02 0.30 0.21 -0.04 1.68 2.12 3dc5A1 LYS 83 HE2 -0.00 -0.05 0.09 -0.04 2.99 2.99 3dc5A1 LYS 83 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 3dc5A1 ASP 84 H -0.02 0.08 -0.13 -0.55 8.40 7.78 3dc5A1 ASP 84 HA 0.02 0.19 0.78 -0.75 4.63 4.86 3dc5A1 ASP 84 HB2 0.01 0.05 -0.00 -0.04 2.71 2.73 3dc5A1 ASP 84 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 3dc5A1 GLY 85 H 0.04 0.37 -0.05 -0.55 8.43 8.24 3dc5A1 GLY 85 HA2 0.03 -0.00 0.39 -0.51 4.01 3.91 3dc5A1 GLY 85 HA3 0.04 0.41 0.31 -0.51 4.01 4.25 3dc5A1 GLY 86 H 0.09 0.05 -0.14 -0.55 8.43 7.89 3dc5A1 GLY 86 HA2 0.07 0.01 0.26 -0.51 4.01 3.84 3dc5A1 GLY 86 HA3 0.10 0.08 0.59 -0.51 4.01 4.27 3dc5A1 GLU 87 H 0.05 0.19 0.15 -0.55 8.60 8.44 3dc5A1 GLU 87 HA -0.28 0.21 0.79 -0.75 4.29 4.27 3dc5A1 GLU 87 HB2 -0.08 -0.05 0.01 -0.04 2.09 1.93 3dc5A1 GLU 87 HB3 -0.23 0.07 0.06 -0.04 1.99 1.85 3dc5A1 GLU 87 HG2 -0.11 -0.02 -0.02 -0.04 2.34 2.15 3dc5A1 GLU 87 HG3 -0.11 0.10 -0.03 -0.04 2.34 2.25 3dc5A1 PRO 88 HA -0.03 0.06 0.47 -0.51 4.44 4.43 3dc5A1 PRO 88 HB2 -0.38 0.03 -0.00 -0.04 2.28 1.89 3dc5A1 PRO 88 HB3 -0.41 -0.03 0.04 -0.04 2.02 1.58 3dc5A1 PRO 88 HG2 -0.97 0.00 0.04 -0.04 2.03 1.07 3dc5A1 PRO 88 HG3 -2.69 0.07 0.03 -0.04 2.03 -0.59 3dc5A1 PRO 88 HD2 -0.63 0.08 0.18 -0.04 3.68 3.27 3dc5A1 PRO 88 HD3 -1.61 0.19 0.17 -0.04 3.65 2.36 3dc5A1 SER 89 H 0.03 0.08 0.19 -0.55 8.46 8.21 3dc5A1 SER 89 HA -0.00 0.18 0.53 -0.75 4.49 4.45 3dc5A1 SER 89 HB2 0.05 -0.04 0.17 -0.04 3.95 4.09 3dc5A1 SER 89 HB3 0.07 0.16 0.16 -0.04 3.93 4.28 3dc5A1 LYS 90 H 0.00 0.19 0.16 -0.55 8.42 8.22 3dc5A1 LYS 90 HA -0.04 0.13 0.44 -0.75 4.32 4.10 3dc5A1 GLU 91 H 0.05 0.09 -0.08 -0.55 8.60 8.11 3dc5A1 GLU 91 HA 0.08 0.12 0.30 -0.75 4.29 4.04 3dc5A1 GLU 91 HB2 0.25 0.10 -0.02 -0.04 2.09 2.38 3dc5A1 GLU 91 HB3 0.10 0.04 0.07 -0.04 1.99 2.16 3dc5A1 GLU 91 HG2 0.12 -0.13 0.06 -0.04 2.34 2.35 3dc5A1 GLU 91 HG3 0.31 -0.01 -0.04 -0.04 2.34 2.56 3dc5A1 LEU 92 H 0.01 0.02 -0.32 -0.55 8.37 7.53 3dc5A1 LEU 92 HA -0.70 0.13 0.40 -0.75 4.35 3.43 3dc5A1 LEU 92 HB2 -0.19 0.03 0.07 -0.04 1.64 1.51 3dc5A1 LEU 92 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.54 3dc5A1 LEU 92 HG -0.18 -0.00 -0.23 -0.04 1.64 1.19 3dc5A1 LEU 92 HD13 -0.77 0.01 -0.04 -0.04 0.93 0.09 3dc5A1 LEU 92 HD23 0.25 0.01 -0.12 -0.04 0.89 0.99 3dc5A1 MET 93 H -0.13 0.61 -0.16 -0.55 8.47 8.25 3dc5A1 MET 93 HA -0.18 -0.02 0.38 -0.75 4.52 3.95 3dc5A1 MET 93 HB2 -0.19 0.10 0.03 -0.04 2.15 2.05 3dc5A1 MET 93 HB3 -0.10 0.08 0.08 -0.04 2.03 2.05 3dc5A1 MET 93 HG2 -0.13 0.03 -0.03 -0.04 2.63 2.47 3dc5A1 MET 93 HG3 -0.10 -0.01 -0.14 -0.04 2.56 2.26 3dc5A1 MET 93 HE3 -0.30 0.03 0.02 -0.04 2.10 1.81 3dc5A1 ASP 94 H -0.04 0.59 -0.20 -0.55 8.40 8.19 3dc5A1 ASP 94 HA -0.01 0.01 0.39 -0.75 4.63 4.26 3dc5A1 ASP 94 HB2 0.03 0.12 0.12 -0.04 2.71 2.93 3dc5A1 ASP 94 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 3dc5A1 THR 95 H -0.02 0.40 -0.25 -0.55 8.28 7.86 3dc5A1 THR 95 HA 0.08 0.06 0.42 -0.75 4.39 4.20 3dc5A1 THR 95 HB -0.19 0.03 0.13 -0.04 4.32 4.25 3dc5A1 THR 95 HG23 0.30 -0.01 -0.03 -0.04 1.22 1.44 3dc5A1 ILE 96 H -0.05 0.71 -0.11 -0.55 8.25 8.26 3dc5A1 ILE 96 HA 0.23 0.01 0.35 -0.75 4.18 4.02 3dc5A1 ILE 96 HB -0.07 0.11 0.12 -0.04 1.89 2.01 3dc5A1 ILE 96 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.47 3dc5A1 ILE 96 HG13 -0.08 0.19 -0.02 -0.04 1.21 1.27 3dc5A1 ILE 96 HG23 -0.00 -0.05 -0.31 -0.04 0.93 0.53 3dc5A1 ILE 96 HD13 -0.10 -0.03 -0.11 -0.04 0.88 0.60 3dc5A1 LYS 97 H -0.00 0.68 -0.18 -0.55 8.42 8.37 3dc5A1 LYS 97 HA 0.03 -0.07 -0.10 -0.75 4.32 3.42 3dc5A1 LYS 97 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 3dc5A1 LYS 97 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 3dc5A1 LYS 97 HG2 -0.03 0.01 0.06 -0.04 1.46 1.46 3dc5A1 LYS 97 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 3dc5A1 LYS 97 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.49 3dc5A1 LYS 97 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 3dc5A1 LYS 97 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 3dc5A1 LYS 97 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 3dc5A1 ARG 98 H 0.03 0.44 -0.28 -0.55 8.46 8.09 3dc5A1 ARG 98 HA 0.00 0.01 0.44 -0.75 4.34 4.05 3dc5A1 ARG 98 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 3dc5A1 ARG 98 HB3 0.04 0.09 0.21 -0.04 1.80 2.09 3dc5A1 ARG 98 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 3dc5A1 ARG 98 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 3dc5A1 ARG 98 HD2 0.04 0.05 0.03 -0.04 3.22 3.30 3dc5A1 ARG 98 HD3 0.03 -0.03 0.02 -0.04 3.22 3.19 3dc5A1 ASP 99 H 0.01 0.48 -0.06 -0.55 8.40 8.28 3dc5A1 ASP 99 HA -0.17 0.16 0.53 -0.75 4.63 4.38 3dc5A1 ASP 99 HB2 -0.22 -0.01 0.09 -0.04 2.71 2.52 3dc5A1 ASP 99 HB3 -0.46 0.05 0.14 -0.04 2.70 2.39 3dc5A1 PHE 100 H 0.07 0.40 -0.11 -0.55 8.34 8.15 3dc5A1 PHE 100 HA 0.01 0.20 0.86 -0.75 4.62 4.94 3dc5A1 PHE 100 HB2 -0.00 0.09 -0.00 -0.04 3.15 3.20 3dc5A1 PHE 100 HB3 0.00 -0.15 0.05 -0.04 3.06 2.92 3dc5A1 PHE 100 HD2 0.04 0.01 -0.04 -0.04 7.28 7.24 3dc5A1 PHE 100 HE2 0.09 -0.05 -0.13 -0.04 7.38 7.25 3dc5A1 PHE 100 HZ 0.10 -0.10 -0.36 -0.04 7.32 6.91 3dc5A1 GLY 101 H 0.05 0.40 -0.12 -0.55 8.43 8.22 3dc5A1 GLY 101 HA2 0.02 0.12 0.46 -0.51 4.01 4.09 3dc5A1 GLY 101 HA3 0.03 0.07 0.74 -0.51 4.01 4.35 3dc5A1 SER 102 H 0.06 0.40 -0.40 -0.55 8.46 7.97 3dc5A1 SER 102 HA -0.03 0.17 0.58 -0.75 4.49 4.46 3dc5A1 SER 102 HB2 -0.05 -0.06 0.11 -0.04 3.95 3.90 3dc5A1 SER 102 HB3 -0.03 0.20 -0.19 -0.04 3.93 3.87 3dc5A1 LEU 103 H -0.10 0.22 0.11 -0.55 8.37 8.05 3dc5A1 LEU 103 HA -0.14 0.12 0.50 -0.75 4.35 4.07 3dc5A1 LEU 103 HB2 -0.23 0.04 0.12 -0.04 1.64 1.53 3dc5A1 LEU 103 HB3 -0.18 -0.01 0.12 -0.04 1.64 1.53 3dc5A1 LEU 103 HG -0.23 0.01 -0.19 -0.04 1.64 1.19 3dc5A1 LEU 103 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.77 3dc5A1 LEU 103 HD23 -0.34 0.02 0.01 -0.04 0.89 0.54 3dc5A1 ASP 104 H -0.12 0.10 -0.11 -0.55 8.40 7.73 3dc5A1 ASP 104 HA -0.20 0.11 0.42 -0.75 4.63 4.20 3dc5A1 ASP 104 HB2 -0.08 -0.04 0.06 -0.04 2.71 2.61 3dc5A1 ASP 104 HB3 -0.09 0.07 -0.05 -0.04 2.70 2.59 3dc5A1 ASN 105 H -0.07 0.07 -0.32 -0.55 8.53 7.67 3dc5A1 ASN 105 HA -0.04 0.05 0.44 -0.75 4.76 4.45 3dc5A1 ASN 105 HB2 0.04 0.05 0.16 -0.04 2.88 3.10 3dc5A1 ASN 105 HB3 0.06 0.07 0.08 -0.04 2.79 2.96 3dc5A1 ASN 105 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 3dc5A1 ASN 105 HD22 0.04 0.34 0.23 -0.04 7.74 8.31 3dc5A1 LEU 106 H -0.12 0.41 -0.14 -0.55 8.37 7.98 3dc5A1 LEU 106 HA -0.45 0.06 0.45 -0.75 4.35 3.65 3dc5A1 LEU 106 HB2 -0.57 0.03 0.06 -0.04 1.64 1.12 3dc5A1 LEU 106 HB3 -0.25 0.05 0.17 -0.04 1.64 1.56 3dc5A1 LEU 106 HG -0.20 0.02 -0.38 -0.04 1.64 1.03 3dc5A1 LEU 106 HD13 -0.74 -0.01 -0.04 -0.04 0.93 0.10 3dc5A1 LEU 106 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3dc5A1 GLN 107 H -0.38 0.63 -0.12 -0.55 8.47 8.06 3dc5A1 GLN 107 HA -0.87 0.01 0.31 -0.75 4.36 3.06 3dc5A1 GLN 107 HB2 -0.54 0.05 0.16 -0.04 2.15 1.78 3dc5A1 GLN 107 HB3 -1.09 0.00 0.01 -0.04 2.02 0.91 3dc5A1 GLN 107 HG2 -2.95 -0.01 0.01 -0.04 2.40 -0.60 3dc5A1 GLN 107 HG3 -0.80 0.07 0.04 -0.04 2.39 1.65 3dc5A1 GLN 107 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 3dc5A1 GLN 107 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3dc5A1 LYS 108 H -0.18 0.57 -0.12 -0.55 8.42 8.13 3dc5A1 LYS 108 HA -0.01 0.01 0.39 -0.75 4.32 3.96 3dc5A1 LYS 108 HB2 -0.07 -0.00 0.11 -0.04 1.87 1.87 3dc5A1 LYS 108 HB3 -0.05 0.08 0.18 -0.04 1.79 1.95 3dc5A1 LYS 108 HG2 0.01 0.01 -0.23 -0.04 1.46 1.21 3dc5A1 LYS 108 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3dc5A1 LYS 108 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 3dc5A1 LYS 108 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 3dc5A1 LYS 108 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3dc5A1 LYS 108 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 3dc5A1 ARG 109 H -0.04 0.65 -0.11 -0.55 8.46 8.41 3dc5A1 ARG 109 HA 0.04 -0.01 0.40 -0.75 4.34 4.03 3dc5A1 ARG 109 HB2 0.00 0.10 0.17 -0.04 1.90 2.14 3dc5A1 ARG 109 HB3 0.09 -0.05 0.03 -0.04 1.80 1.83 3dc5A1 ARG 109 HG2 0.06 -0.06 0.03 -0.04 1.67 1.66 3dc5A1 ARG 109 HG3 0.04 0.06 0.10 -0.04 1.67 1.83 3dc5A1 ARG 109 HD2 0.11 -0.04 0.01 -0.04 3.22 3.27 3dc5A1 ARG 109 HD3 0.21 0.03 -0.03 -0.04 3.22 3.39 3dc5A1 LEU 110 H 0.02 0.73 -0.06 -0.55 8.37 8.51 3dc5A1 LEU 110 HA 0.11 0.00 0.42 -0.75 4.35 4.13 3dc5A1 LEU 110 HB2 0.15 -0.01 0.03 -0.04 1.64 1.78 3dc5A1 LEU 110 HB3 0.43 0.07 0.04 -0.04 1.64 2.15 3dc5A1 LEU 110 HG 0.21 0.00 -0.28 -0.04 1.64 1.53 3dc5A1 LEU 110 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 3dc5A1 LEU 110 HD23 0.37 0.00 -0.21 -0.04 0.89 1.01 3dc5A1 SER 111 H 0.20 0.74 -0.09 -0.55 8.46 8.76 3dc5A1 SER 111 HA 0.12 -0.02 0.40 -0.75 4.49 4.24 3dc5A1 SER 111 HB2 0.20 0.10 0.15 -0.04 3.95 4.35 3dc5A1 SER 111 HB3 0.07 -0.10 -0.04 -0.04 3.93 3.81 3dc5A1 ASP 112 H 0.08 0.61 -0.24 -0.55 8.40 8.30 3dc5A1 ASP 112 HA 0.03 -0.02 0.29 -0.75 4.63 4.18 3dc5A1 ASP 112 HB2 0.05 0.12 0.17 -0.04 2.71 3.01 3dc5A1 ASP 112 HB3 0.04 -0.06 -0.02 -0.04 2.70 2.62 3dc5A1 ILE 113 H 0.05 0.55 -0.06 -0.55 8.25 8.24 3dc5A1 ILE 113 HA 0.03 0.03 0.34 -0.75 4.18 3.82 3dc5A1 ILE 113 HB 0.05 -0.06 -0.02 -0.04 1.89 1.82 3dc5A1 ILE 113 HG12 0.07 0.16 0.11 -0.04 1.49 1.80 3dc5A1 ILE 113 HG13 0.05 0.04 -0.19 -0.04 1.21 1.07 3dc5A1 ILE 113 HG23 0.06 0.03 0.00 -0.04 0.93 0.98 3dc5A1 ILE 113 HD13 0.10 -0.04 -0.22 -0.04 0.88 0.68 3dc5A1 THR 114 H 0.01 0.52 -0.33 -0.55 8.28 7.94 3dc5A1 THR 114 HA -0.04 -0.00 0.38 -0.75 4.39 3.97 3dc5A1 THR 114 HB -0.07 0.10 0.12 -0.04 4.32 4.43 3dc5A1 THR 114 HG23 -0.19 -0.03 -0.14 -0.04 1.22 0.83 3dc5A1 ILE 115 H -0.06 0.73 -0.05 -0.55 8.25 8.32 3dc5A1 ILE 115 HA -0.11 -0.03 0.33 -0.75 4.18 3.61 3dc5A1 ILE 115 HB -0.05 0.14 0.12 -0.04 1.89 2.06 3dc5A1 ILE 115 HG12 -0.21 -0.13 -0.07 -0.04 1.49 1.04 3dc5A1 ILE 115 HG13 -0.18 0.07 0.04 -0.04 1.21 1.10 3dc5A1 ILE 115 HG23 -0.06 -0.04 -0.12 -0.04 0.93 0.68 3dc5A1 ILE 115 HD13 -0.33 -0.02 -0.07 -0.04 0.88 0.42 3dc5A1 ALA 116 H -0.02 0.34 -0.45 -0.55 8.40 7.73 3dc5A1 ALA 116 HA -0.02 0.03 0.40 -0.75 4.34 3.99 3dc5A1 ALA 116 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 3dc5A1 VAL 117 H -0.03 0.37 -0.51 -0.55 8.24 7.52 3dc5A1 VAL 117 HA -0.01 -0.10 0.35 -0.75 4.13 3.61 3dc5A1 VAL 117 HB -0.06 0.14 -0.02 -0.04 2.12 2.14 3dc5A1 VAL 117 HG13 -0.06 -0.05 -0.49 -0.04 0.97 0.33 3dc5A1 VAL 117 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 3dc5A1 GLN 118 H -0.02 0.06 0.15 -0.55 8.47 8.11 3dc5A1 GLN 118 HA -0.04 0.11 0.75 -0.75 4.36 4.43 3dc5A1 GLN 118 HB2 -0.03 -0.06 0.19 -0.04 2.15 2.21 3dc5A1 GLN 118 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.91 3dc5A1 GLN 118 HG2 -0.02 0.03 0.03 -0.04 2.40 2.39 3dc5A1 GLN 118 HG3 -0.01 0.15 0.07 -0.04 2.39 2.56 3dc5A1 GLN 118 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.89 3dc5A1 GLN 118 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 3dc5A1 GLY 119 H -0.07 0.15 0.14 -0.55 8.43 8.10 3dc5A1 GLY 119 HA2 -0.14 -0.04 0.34 -0.51 4.01 3.66 3dc5A1 GLY 119 HA3 -0.15 0.06 0.74 -0.51 4.01 4.15 3dc5A1 SER 120 H -0.38 0.07 0.19 -0.55 8.46 7.79 3dc5A1 SER 120 HA -0.61 0.19 0.63 -0.75 4.49 3.95 3dc5A1 SER 120 HB2 -1.11 -0.03 0.18 -0.04 3.95 2.95 3dc5A1 SER 120 HB3 -3.22 0.03 0.10 -0.04 3.93 0.80 3dc5A1 GLY 121 H -0.32 0.17 0.10 -0.55 8.43 7.83 3dc5A1 GLY 121 HA2 0.28 0.11 0.41 -0.51 4.01 4.30 3dc5A1 GLY 121 HA3 0.03 0.15 0.45 -0.51 4.01 4.13 3dc5A1 TRP 122 H 0.25 0.59 0.36 -0.55 7.97 8.62 3dc5A1 TRP 122 HA -0.26 0.17 1.02 -0.75 4.62 4.80 3dc5A1 TRP 122 HB2 0.06 -0.01 -0.07 -0.04 3.23 3.18 3dc5A1 TRP 122 HB3 -0.76 0.04 -0.09 -0.04 3.23 2.38 3dc5A1 TRP 122 HD1 0.18 0.16 -0.34 -0.04 7.22 7.17 3dc5A1 TRP 122 HE1 -0.24 -0.02 -0.09 -0.04 10.20 9.81 3dc5A1 TRP 122 HE3 -1.16 -0.00 -0.28 -0.04 7.59 6.10 3dc5A1 TRP 122 HZ2 -1.48 -0.01 -0.10 -0.04 7.44 5.81 3dc5A1 TRP 122 HZ3 -1.22 0.03 -0.19 -0.04 7.13 5.71 3dc5A1 TRP 122 HH2 -1.21 0.02 -0.19 -0.04 7.19 5.76 3dc5A1 GLY 123 H -0.35 0.54 0.40 -0.55 8.43 8.47 3dc5A1 GLY 123 HA2 -0.01 0.23 1.10 -0.51 4.01 4.82 3dc5A1 GLY 123 HA3 -0.15 0.02 0.39 -0.51 4.01 3.76 3dc5A1 TRP 124 H 0.18 0.73 0.38 -0.55 7.97 8.72 3dc5A1 TRP 124 HA -0.03 0.30 1.11 -0.75 4.62 5.24 3dc5A1 TRP 124 HB2 0.03 -0.03 -0.12 -0.04 3.23 3.07 3dc5A1 TRP 124 HB3 0.02 0.01 -0.27 -0.04 3.23 2.96 3dc5A1 TRP 124 HD1 0.01 0.01 -0.44 -0.04 7.22 6.76 3dc5A1 TRP 124 HE1 -0.23 0.06 -0.22 -0.04 10.20 9.78 3dc5A1 TRP 124 HE3 -0.04 0.05 -0.31 -0.04 7.59 7.25 3dc5A1 TRP 124 HZ2 -1.02 0.00 -0.09 -0.04 7.44 6.29 3dc5A1 TRP 124 HZ3 -0.11 0.01 -0.31 -0.04 7.13 6.68 3dc5A1 TRP 124 HH2 -0.43 0.07 -0.05 -0.04 7.19 6.74 3dc5A1 LEU 125 H 0.36 0.70 0.37 -0.55 8.37 9.26 3dc5A1 LEU 125 HA 0.28 0.24 1.01 -0.75 4.35 5.13 3dc5A1 LEU 125 HB2 0.33 0.01 0.08 -0.04 1.64 2.02 3dc5A1 LEU 125 HB3 0.38 -0.06 0.22 -0.04 1.64 2.14 3dc5A1 LEU 125 HG 0.30 -0.00 -0.29 -0.04 1.64 1.61 3dc5A1 LEU 125 HD13 0.24 0.04 0.00 -0.04 0.93 1.18 3dc5A1 LEU 125 HD23 0.32 -0.02 -0.09 -0.04 0.89 1.05 3dc5A1 GLY 126 H 0.26 0.75 0.27 -0.55 8.43 9.16 3dc5A1 GLY 126 HA2 0.20 0.20 0.87 -0.51 4.01 4.78 3dc5A1 GLY 126 HA3 0.13 0.00 0.07 -0.51 4.01 3.70 3dc5A1 TYR 127 H 0.21 0.56 0.19 -0.55 8.29 8.70 3dc5A1 TYR 127 HA 0.17 0.20 0.98 -0.75 4.56 5.16 3dc5A1 TYR 127 HB2 0.26 -0.02 -0.13 -0.04 3.06 3.14 3dc5A1 TYR 127 HB3 0.10 -0.01 0.04 -0.04 2.98 3.07 3dc5A1 TYR 127 HD2 0.18 -0.05 -0.30 -0.04 7.15 6.94 3dc5A1 TYR 127 HE2 0.09 0.06 -0.27 -0.04 6.85 6.69 3dc5A1 CYS 128 H -0.36 0.81 0.23 -0.55 8.50 8.63 3dc5A1 CYS 128 HA -0.12 0.12 0.85 -0.75 4.58 4.68 3dc5A1 CYS 128 HB2 -0.08 0.07 0.01 -0.04 2.97 2.92 3dc5A1 CYS 128 HB3 -0.18 -0.05 0.17 -0.04 2.97 2.86 3dc5A1 LYS 129 H -0.08 0.21 0.19 -0.55 8.42 8.18 3dc5A1 LYS 129 HA -0.05 0.16 0.37 -0.75 4.32 4.04 3dc5A1 LYS 129 HB2 0.01 -0.06 0.09 -0.04 1.87 1.86 3dc5A1 LYS 129 HB3 0.05 0.07 0.05 -0.04 1.79 1.92 3dc5A1 LYS 129 HG2 0.27 0.16 -0.02 -0.04 1.46 1.84 3dc5A1 LYS 129 HG3 0.10 -0.07 0.05 -0.04 1.46 1.49 3dc5A1 LYS 129 HD2 0.07 0.04 0.05 -0.04 1.69 1.81 3dc5A1 LYS 129 HD3 0.03 -0.09 0.01 -0.04 1.68 1.59 3dc5A1 LYS 129 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 3dc5A1 LYS 129 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 3dc5A1 LYS 130 H -0.07 0.04 -0.08 -0.55 8.42 7.76 3dc5A1 LYS 130 HA -0.02 0.14 0.45 -0.75 4.32 4.13 3dc5A1 LYS 130 HB2 -0.03 0.00 0.09 -0.04 1.87 1.90 3dc5A1 LYS 130 HB3 -0.04 -0.06 0.11 -0.04 1.79 1.75 3dc5A1 LYS 130 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 3dc5A1 LYS 130 HG3 -0.02 0.04 -0.22 -0.04 1.46 1.22 3dc5A1 LYS 130 HD2 -0.01 0.05 0.06 -0.04 1.69 1.74 3dc5A1 LYS 130 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3dc5A1 LYS 130 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3dc5A1 LYS 130 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3dc5A1 ASP 131 H -0.08 0.01 -0.12 -0.55 8.40 7.65 3dc5A1 ASP 131 HA -0.04 0.19 0.64 -0.75 4.63 4.68 3dc5A1 ASP 131 HB2 -0.07 -0.05 0.03 -0.04 2.71 2.58 3dc5A1 ASP 131 HB3 -0.05 0.04 0.04 -0.04 2.70 2.70 3dc5A1 LYS 132 H -0.17 0.11 -0.43 -0.55 8.42 7.37 3dc5A1 LYS 132 HA -0.30 0.09 0.28 -0.75 4.32 3.64 3dc5A1 LYS 132 HB2 0.01 0.09 -0.28 -0.04 1.87 1.65 3dc5A1 LYS 132 HB3 0.11 -0.08 0.16 -0.04 1.79 1.94 3dc5A1 LYS 132 HG2 0.13 -0.03 0.02 -0.04 1.46 1.55 3dc5A1 LYS 132 HG3 0.01 0.25 -0.12 -0.04 1.46 1.56 3dc5A1 LYS 132 HD2 0.05 -0.08 -0.02 -0.04 1.69 1.60 3dc5A1 LYS 132 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 3dc5A1 LYS 132 HE2 0.00 0.20 -0.01 -0.04 2.99 3.14 3dc5A1 LYS 132 HE3 0.00 -0.02 -0.16 -0.04 2.99 2.78 3dc5A1 ILE 133 H -0.34 0.23 0.06 -0.55 8.25 7.65 3dc5A1 ILE 133 HA 0.06 0.15 0.83 -0.75 4.18 4.47 3dc5A1 ILE 133 HB -0.05 0.11 0.05 -0.04 1.89 1.95 3dc5A1 ILE 133 HG12 -0.10 -0.16 -0.20 -0.04 1.49 0.99 3dc5A1 ILE 133 HG13 -0.07 -0.02 -0.27 -0.04 1.21 0.81 3dc5A1 ILE 133 HG23 -0.03 0.08 -0.20 -0.04 0.93 0.74 3dc5A1 ILE 133 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 3dc5A1 LEU 134 H 0.15 0.13 0.13 -0.55 8.37 8.23 3dc5A1 LEU 134 HA 0.29 0.21 0.87 -0.75 4.35 4.97 3dc5A1 LEU 134 HB2 0.34 -0.02 0.04 -0.04 1.64 1.97 3dc5A1 LEU 134 HB3 0.48 0.04 0.01 -0.04 1.64 2.13 3dc5A1 LEU 134 HG 0.37 -0.03 -0.05 -0.04 1.64 1.88 3dc5A1 LEU 134 HD13 0.15 0.00 -0.20 -0.04 0.93 0.84 3dc5A1 LEU 134 HD23 0.39 -0.00 -0.11 -0.04 0.89 1.13 3dc5A1 LYS 135 H 0.25 0.66 0.33 -0.55 8.42 9.10 3dc5A1 LYS 135 HA 0.24 0.18 0.75 -0.75 4.32 4.73 3dc5A1 LYS 135 HB2 0.11 -0.07 -0.15 -0.04 1.87 1.71 3dc5A1 LYS 135 HB3 0.12 0.08 0.00 -0.04 1.79 1.95 3dc5A1 LYS 135 HG2 0.02 0.11 -0.13 -0.04 1.46 1.42 3dc5A1 LYS 135 HG3 0.01 -0.02 -0.47 -0.04 1.46 0.93 3dc5A1 LYS 135 HD2 0.03 0.04 -0.07 -0.04 1.69 1.64 3dc5A1 LYS 135 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3dc5A1 LYS 135 HE2 -0.03 -0.09 -0.11 -0.04 2.99 2.72 3dc5A1 LYS 135 HE3 0.02 -0.00 -0.21 -0.04 2.99 2.76 3dc5A1 ILE 136 H 0.27 0.21 0.18 -0.55 8.25 8.36 3dc5A1 ILE 136 HA 0.23 0.39 1.09 -0.75 4.18 5.13 3dc5A1 ILE 136 HB 0.16 0.02 0.09 -0.04 1.89 2.11 3dc5A1 ILE 136 HG12 0.33 -0.04 0.06 -0.04 1.49 1.80 3dc5A1 ILE 136 HG13 0.17 0.01 -0.08 -0.04 1.21 1.27 3dc5A1 ILE 136 HG23 0.10 -0.01 -0.07 -0.04 0.93 0.91 3dc5A1 ILE 136 HD13 0.13 0.02 -0.17 -0.04 0.88 0.81 3dc5A1 ALA 137 H 0.21 0.52 0.36 -0.55 8.40 8.95 3dc5A1 ALA 137 HA 0.13 0.11 0.70 -0.75 4.34 4.52 3dc5A1 ALA 137 HB3 0.14 0.03 -0.19 -0.04 1.41 1.35 3dc5A1 THR 138 H 0.12 0.21 0.19 -0.55 8.28 8.25 3dc5A1 THR 138 HA 0.19 0.27 1.04 -0.75 4.39 5.13 3dc5A1 THR 138 HB 0.08 0.09 0.11 -0.04 4.32 4.57 3dc5A1 THR 138 HG23 0.05 0.03 -0.23 -0.04 1.22 1.03 3dc5A1 CYS 139 H 0.25 0.58 0.30 -0.55 8.50 9.08 3dc5A1 CYS 139 HA 0.14 0.11 0.80 -0.75 4.58 4.88 3dc5A1 CYS 139 HB2 0.38 -0.07 -0.09 -0.04 2.97 3.15 3dc5A1 CYS 139 HB3 0.18 0.14 -0.10 -0.04 2.97 3.15 3dc5A1 ALA 140 H 0.12 0.12 0.12 -0.55 8.40 8.21 3dc5A1 ALA 140 HA 0.10 0.23 0.82 -0.75 4.34 4.74 3dc5A1 ALA 140 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 3dc5A1 ASN 141 H 0.07 0.66 0.11 -0.55 8.53 8.83 3dc5A1 ASN 141 HA 0.38 -0.05 0.19 -0.75 4.76 4.52 3dc5A1 ASN 141 HB2 0.31 0.07 -0.11 -0.04 2.88 3.11 3dc5A1 ASN 141 HB3 0.64 -0.02 0.13 -0.04 2.79 3.49 3dc5A1 ASN 141 HD21 0.01 0.02 -0.00 -0.04 7.03 7.03 3dc5A1 ASN 141 HD22 0.10 0.02 -0.08 -0.04 7.74 7.74 3dc5A1 GLN 142 H 0.50 0.08 0.12 -0.55 8.47 8.63 3dc5A1 GLN 142 HA 0.26 0.22 0.75 -0.75 4.36 4.84 3dc5A1 GLN 142 HB2 -0.13 0.02 0.15 -0.04 2.15 2.15 3dc5A1 GLN 142 HB3 -0.29 -0.07 -0.08 -0.04 2.02 1.54 3dc5A1 GLN 142 HG2 -0.11 -0.13 -0.17 -0.04 2.40 1.95 3dc5A1 GLN 142 HG3 -1.19 0.05 0.03 -0.04 2.39 1.23 3dc5A1 GLN 142 HE21 -0.71 -0.03 -0.07 -0.04 6.97 6.12 3dc5A1 GLN 142 HE22 -1.29 -0.06 -0.10 -0.04 7.69 6.21 3dc5A1 ASP 143 H 0.21 0.48 -0.05 -0.55 8.40 8.49 3dc5A1 ASP 143 HA 0.04 0.02 0.38 -0.75 4.63 4.31 3dc5A1 ASP 143 HB2 0.11 -0.07 0.08 -0.04 2.71 2.78 3dc5A1 ASP 143 HB3 0.04 0.07 -0.00 -0.04 2.70 2.76 3dc5A1 PRO 144 HA -0.27 0.08 0.54 -0.51 4.44 4.29 3dc5A1 PRO 144 HB2 -0.22 0.11 -0.07 -0.04 2.28 2.05 3dc5A1 PRO 144 HB3 -0.24 0.01 0.10 -0.04 2.02 1.86 3dc5A1 PRO 144 HG2 -0.10 -0.01 0.01 -0.04 2.03 1.89 3dc5A1 PRO 144 HG3 -0.11 0.01 0.06 -0.04 2.03 1.94 3dc5A1 PRO 144 HD2 -0.04 -0.02 0.21 -0.04 3.68 3.79 3dc5A1 PRO 144 HD3 -0.07 0.23 0.28 -0.04 3.65 4.05 3dc5A1 LEU 145 H -0.61 0.09 0.05 -0.55 8.37 7.36 3dc5A1 LEU 145 HA -0.26 0.05 0.42 -0.75 4.35 3.81 3dc5A1 LEU 145 HB2 -1.55 -0.02 -0.05 -0.04 1.64 -0.01 3dc5A1 LEU 145 HB3 -0.87 0.00 0.03 -0.04 1.64 0.76 3dc5A1 LEU 145 HG -0.28 0.07 -0.44 -0.04 1.64 0.95 3dc5A1 LEU 145 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.56 3dc5A1 LEU 145 HD23 -0.42 -0.02 -0.38 -0.04 0.89 0.03 3dc5A1 GLU 146 H -0.12 0.19 0.16 -0.55 8.60 8.29 3dc5A1 GLU 146 HA -0.12 0.18 0.83 -0.75 4.29 4.42 3dc5A1 GLU 146 HB2 -0.06 0.01 0.03 -0.04 2.09 2.04 3dc5A1 GLU 146 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.87 3dc5A1 GLU 146 HG2 -0.09 0.01 -0.13 -0.04 2.34 2.09 3dc5A1 GLU 146 HG3 -0.09 0.21 -0.35 -0.04 2.34 2.06 3dc5A1 GLY 147 H -0.06 0.17 0.10 -0.55 8.43 8.09 3dc5A1 GLY 147 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 3dc5A1 GLY 147 HA3 -0.04 0.12 0.38 -0.51 4.01 3.97 3dc5A1 MET 148 H -0.08 0.27 -0.57 -0.55 8.47 7.54 3dc5A1 MET 148 HA -0.03 0.05 0.47 -0.75 4.52 4.25 3dc5A1 MET 148 HB2 0.01 -0.01 -0.47 -0.04 2.15 1.63 3dc5A1 MET 148 HB3 -0.02 0.07 -0.36 -0.04 2.03 1.68 3dc5A1 MET 148 HG2 -0.06 0.05 -0.41 -0.04 2.63 2.17 3dc5A1 MET 148 HG3 -0.04 0.01 -0.61 -0.04 2.56 1.88 3dc5A1 MET 148 HE3 0.03 0.01 -0.27 -0.04 2.10 1.84 3dc5A1 VAL 149 H 0.06 0.70 0.26 -0.55 8.24 8.72 3dc5A1 VAL 149 HA -0.05 0.15 0.55 -0.75 4.13 4.02 3dc5A1 VAL 149 HB 0.16 -0.08 0.15 -0.04 2.12 2.30 3dc5A1 VAL 149 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 3dc5A1 VAL 149 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 3dc5A1 PRO 150 HA -0.10 0.04 0.47 -0.51 4.44 4.34 3dc5A1 PRO 150 HB2 -0.30 0.03 -0.15 -0.04 2.28 1.82 3dc5A1 PRO 150 HB3 -1.17 -0.02 -0.01 -0.04 2.02 0.78 3dc5A1 PRO 150 HG2 -0.22 0.04 0.07 -0.04 2.03 1.88 3dc5A1 PRO 150 HG3 -0.49 0.04 0.05 -0.04 2.03 1.59 3dc5A1 PRO 150 HD2 -0.13 0.06 0.21 -0.04 3.68 3.77 3dc5A1 PRO 150 HD3 -0.26 0.28 0.22 -0.04 3.65 3.84 3dc5A1 LEU 151 H 0.28 0.51 0.38 -0.55 8.37 8.99 3dc5A1 LEU 151 HA 0.19 0.18 0.89 -0.75 4.35 4.85 3dc5A1 LEU 151 HB2 0.29 0.02 -0.03 -0.04 1.64 1.88 3dc5A1 LEU 151 HB3 0.25 -0.05 -0.04 -0.04 1.64 1.75 3dc5A1 LEU 151 HG 0.26 0.03 -0.26 -0.04 1.64 1.64 3dc5A1 LEU 151 HD13 0.36 -0.02 -0.23 -0.04 0.93 1.00 3dc5A1 LEU 151 HD23 0.22 0.04 -0.37 -0.04 0.89 0.74 3dc5A1 PHE 152 H 0.43 0.37 0.30 -0.55 8.34 8.89 3dc5A1 PHE 152 HA 0.05 0.18 0.76 -0.75 4.62 4.86 3dc5A1 PHE 152 HB2 -0.15 0.04 -0.16 -0.04 3.15 2.85 3dc5A1 PHE 152 HB3 -0.01 -0.10 0.06 -0.04 3.06 2.97 3dc5A1 PHE 152 HD2 -0.27 -0.02 -0.01 -0.04 7.28 6.94 3dc5A1 PHE 152 HE2 -1.21 0.06 -0.07 -0.04 7.38 6.11 3dc5A1 PHE 152 HZ -0.78 0.01 -0.16 -0.04 7.32 6.35 3dc5A1 GLY 153 H -0.38 0.25 0.12 -0.55 8.43 7.87 3dc5A1 GLY 153 HA2 -1.27 0.34 1.06 -0.51 4.01 3.63 3dc5A1 GLY 153 HA3 -1.82 -0.00 0.26 -0.51 4.01 1.94 3dc5A1 ILE 154 H -0.79 0.62 0.28 -0.55 8.25 7.81 3dc5A1 ILE 154 HA -0.48 0.17 0.83 -0.75 4.18 3.95 3dc5A1 ILE 154 HB -0.44 -0.08 0.12 -0.04 1.89 1.44 3dc5A1 ILE 154 HG12 -0.89 0.09 -0.17 -0.04 1.49 0.47 3dc5A1 ILE 154 HG13 -0.94 -0.06 -0.44 -0.04 1.21 -0.27 3dc5A1 ILE 154 HG23 -0.44 0.02 -0.16 -0.04 0.93 0.31 3dc5A1 ILE 154 HD13 -0.45 0.00 -0.14 -0.04 0.88 0.25 3dc5A1 ASP 155 H -1.08 0.21 0.06 -0.55 8.40 7.04 3dc5A1 ASP 155 HA -2.02 0.12 0.73 -0.75 4.63 2.71 3dc5A1 ASP 155 HB2 -2.80 0.04 0.06 -0.04 2.71 -0.02 3dc5A1 ASP 155 HB3 -1.04 0.03 0.17 -0.04 2.70 1.82 3dc5A1 VAL 156 H -0.54 0.62 0.34 -0.55 8.24 8.11 3dc5A1 VAL 156 HA 0.05 0.23 0.92 -0.75 4.13 4.57 3dc5A1 VAL 156 HB -0.02 0.01 0.12 -0.04 2.12 2.19 3dc5A1 VAL 156 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 3dc5A1 VAL 156 HG23 -0.15 0.05 -0.15 -0.04 0.95 0.66 3dc5A1 TRP 157 H -0.19 0.10 -0.01 -0.55 7.97 7.32 3dc5A1 TRP 157 HA -0.29 0.07 0.68 -0.75 4.62 4.33 3dc5A1 TRP 157 HB2 -0.89 0.03 0.07 -0.04 3.23 2.40 3dc5A1 TRP 157 HB3 -0.91 -0.15 0.03 -0.04 3.23 2.16 3dc5A1 TRP 157 HD1 -0.57 0.19 0.14 -0.04 7.22 6.93 3dc5A1 TRP 157 HE1 0.19 0.60 -0.12 -0.04 10.20 10.82 3dc5A1 TRP 157 HE3 0.04 -0.09 0.02 -0.04 7.59 7.52 3dc5A1 TRP 157 HZ2 0.38 -0.10 -0.21 -0.04 7.44 7.47 3dc5A1 TRP 157 HZ3 0.33 0.01 -0.01 -0.04 7.13 7.43 3dc5A1 TRP 157 HH2 0.70 0.02 -0.03 -0.04 7.19 7.84 3dc5A1 GLU 158 H -0.22 0.16 0.15 -0.55 8.60 8.14 3dc5A1 GLU 158 HA -0.96 0.17 0.34 -0.75 4.29 3.09 3dc5A1 GLU 158 HB2 -0.21 -0.03 0.11 -0.04 2.09 1.92 3dc5A1 GLU 158 HB3 -0.30 -0.02 0.04 -0.04 1.99 1.67 3dc5A1 GLU 158 HG2 -0.04 0.07 0.03 -0.04 2.34 2.36 3dc5A1 GLU 158 HG3 -0.14 0.06 0.07 -0.04 2.34 2.30 3dc5A1 HIS 159 H -0.32 0.09 -0.28 -0.55 8.41 7.35 3dc5A1 HIS 159 HA -0.20 0.05 0.46 -0.75 4.63 4.18 3dc5A1 HIS 159 HB2 -0.43 0.02 0.07 -0.04 3.26 2.88 3dc5A1 HIS 159 HB3 -0.16 0.00 0.05 -0.04 3.20 3.04 3dc5A1 HIS 159 HD2 -0.99 0.06 -0.50 -0.04 6.97 5.49 3dc5A1 HIS 159 HE1 -0.64 0.05 -0.04 -0.04 7.75 7.07 3dc5A1 ALA 160 H -0.50 0.52 -0.54 -0.55 8.40 7.33 3dc5A1 ALA 160 HA -0.34 0.06 0.48 -0.75 4.34 3.79 3dc5A1 ALA 160 HB3 -0.21 0.03 0.01 -0.04 1.41 1.19 3dc5A1 TYR 161 H -0.62 0.20 -0.25 -0.55 8.29 7.07 3dc5A1 TYR 161 HA -0.17 0.17 0.84 -0.75 4.56 4.65 3dc5A1 TYR 161 HB2 -0.39 -0.08 0.03 -0.04 3.06 2.58 3dc5A1 TYR 161 HB3 -1.76 0.12 -0.18 -0.04 2.98 1.11 3dc5A1 TYR 161 HD2 -0.39 -0.01 -0.29 -0.04 7.15 6.42 3dc5A1 TYR 161 HE2 -0.06 0.14 -0.18 -0.04 6.85 6.71 3dc5A1 TYR 162 H -0.35 0.57 0.21 -0.55 8.29 8.17 3dc5A1 TYR 162 HA 0.01 0.15 0.24 -0.75 4.56 4.20 3dc5A1 TYR 162 HB2 -0.35 0.22 0.13 -0.04 3.06 3.01 3dc5A1 TYR 162 HB3 -0.11 -0.05 -0.00 -0.04 2.98 2.78 3dc5A1 TYR 162 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.94 3dc5A1 TYR 162 HE2 0.02 0.03 -0.13 -0.04 6.85 6.74 3dc5A1 LEU 163 H 0.08 0.12 -0.16 -0.55 8.37 7.87 3dc5A1 LEU 163 HA 0.09 0.08 0.33 -0.75 4.35 4.09 3dc5A1 LEU 163 HB2 0.07 -0.05 -0.00 -0.04 1.64 1.61 3dc5A1 LEU 163 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 3dc5A1 LEU 163 HG 0.08 -0.03 0.01 -0.04 1.64 1.66 3dc5A1 LEU 163 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 3dc5A1 LEU 163 HD23 0.07 0.02 -0.01 -0.04 0.89 0.93 3dc5A1 GLN 164 H 0.08 0.22 -0.35 -0.55 8.47 7.87 3dc5A1 GLN 164 HA -0.06 0.17 0.81 -0.75 4.36 4.52 3dc5A1 GLN 164 HB2 0.00 -0.16 0.00 -0.04 2.15 1.95 3dc5A1 GLN 164 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 3dc5A1 GLN 164 HG2 -1.01 0.07 -0.23 -0.04 2.40 1.19 3dc5A1 GLN 164 HG3 -0.30 -0.01 -0.02 -0.04 2.39 2.01 3dc5A1 GLN 164 HE21 -0.01 0.40 -0.11 -0.04 6.97 7.21 3dc5A1 GLN 164 HE22 -0.39 -0.06 -0.02 -0.04 7.69 7.18 3dc5A1 TYR 165 H 0.23 0.56 0.15 -0.55 8.29 8.68 3dc5A1 TYR 165 HA -0.01 0.15 0.62 -0.75 4.56 4.56 3dc5A1 TYR 165 HB2 0.14 0.06 -0.11 -0.04 3.06 3.12 3dc5A1 TYR 165 HB3 0.00 0.00 -0.12 -0.04 2.98 2.83 3dc5A1 TYR 165 HD2 0.06 0.00 0.06 -0.04 7.15 7.23 3dc5A1 TYR 165 HE2 0.13 0.08 -0.04 -0.04 6.85 6.98 3dc5A1 LYS 166 H -0.18 0.38 -0.11 -0.55 8.42 7.96 3dc5A1 LYS 166 HA -1.47 0.11 0.34 -0.75 4.32 2.54 3dc5A1 LYS 166 HB2 -0.16 0.12 -0.10 -0.04 1.87 1.69 3dc5A1 LYS 166 HB3 -0.30 -0.16 0.23 -0.04 1.79 1.52 3dc5A1 LYS 166 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.27 3dc5A1 LYS 166 HG3 -0.23 -0.01 0.01 -0.04 1.46 1.19 3dc5A1 LYS 166 HD2 -0.16 0.10 -0.34 -0.04 1.69 1.26 3dc5A1 LYS 166 HD3 -0.10 0.04 -0.29 -0.04 1.68 1.29 3dc5A1 LYS 166 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.81 3dc5A1 LYS 166 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 3dc5A1 ASN 167 H -0.15 0.14 0.19 -0.55 8.53 8.16 3dc5A1 ASN 167 HA 0.21 0.06 0.40 -0.75 4.76 4.68 3dc5A1 ASN 167 HB2 0.08 0.02 0.12 -0.04 2.88 3.06 3dc5A1 ASN 167 HB3 0.12 -0.01 0.13 -0.04 2.79 2.99 3dc5A1 ASN 167 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 3dc5A1 ASN 167 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.62 3dc5A1 VAL 168 H 0.02 0.57 -0.44 -0.55 8.24 7.83 3dc5A1 VAL 168 HA 0.01 0.13 0.61 -0.75 4.13 4.13 3dc5A1 VAL 168 HB 0.11 0.08 0.21 -0.04 2.12 2.48 3dc5A1 VAL 168 HG13 0.05 -0.07 0.06 -0.04 0.97 0.96 3dc5A1 VAL 168 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 3dc5A1 ARG 169 H -0.08 0.53 -0.19 -0.55 8.46 8.17 3dc5A1 ARG 169 HA -0.90 -0.01 0.38 -0.75 4.34 3.06 3dc5A1 ARG 169 HB2 -0.27 0.02 0.08 -0.04 1.90 1.68 3dc5A1 ARG 169 HB3 -0.17 0.08 0.12 -0.04 1.80 1.80 3dc5A1 ARG 169 HG2 -0.32 -0.11 -0.20 -0.04 1.67 1.00 3dc5A1 ARG 169 HG3 -0.65 -0.04 -0.00 -0.04 1.67 0.94 3dc5A1 ARG 169 HD2 -0.10 0.09 0.06 -0.04 3.22 3.23 3dc5A1 ARG 169 HD3 -0.12 0.03 -0.03 -0.04 3.22 3.06 3dc5A1 PRO 170 HA -0.29 0.08 0.40 -0.51 4.44 4.12 3dc5A1 PRO 170 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 3dc5A1 PRO 170 HB3 -0.07 0.05 0.05 -0.04 2.02 2.02 3dc5A1 PRO 170 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 3dc5A1 PRO 170 HG3 -0.07 0.10 0.04 -0.04 2.03 2.07 3dc5A1 PRO 170 HD2 -0.04 0.02 -0.07 -0.04 3.68 3.55 3dc5A1 PRO 170 HD3 -0.08 0.16 0.14 -0.04 3.65 3.83 3dc5A1 ASP 171 H -0.02 0.28 -0.27 -0.55 8.40 7.85 3dc5A1 ASP 171 HA 0.14 0.03 0.35 -0.75 4.63 4.39 3dc5A1 ASP 171 HB2 0.26 0.17 0.13 -0.04 2.71 3.23 3dc5A1 ASP 171 HB3 0.29 0.00 0.02 -0.04 2.70 2.97 3dc5A1 TYR 172 H -0.31 0.32 -0.14 -0.55 8.29 7.61 3dc5A1 TYR 172 HA -0.85 0.07 0.53 -0.75 4.56 3.55 3dc5A1 TYR 172 HB2 -1.89 -0.04 0.08 -0.04 3.06 1.17 3dc5A1 TYR 172 HB3 -0.88 0.10 0.15 -0.04 2.98 2.30 3dc5A1 TYR 172 HD2 -0.46 0.04 -0.01 -0.04 7.15 6.67 3dc5A1 TYR 172 HE2 -0.06 0.08 -0.05 -0.04 6.85 6.78 3dc5A1 VAL 173 H -0.36 0.57 -0.06 -0.55 8.24 7.84 3dc5A1 VAL 173 HA -0.64 0.02 0.37 -0.75 4.13 3.12 3dc5A1 VAL 173 HB -0.38 0.05 0.10 -0.04 2.12 1.85 3dc5A1 VAL 173 HG13 -0.14 0.01 -0.07 -0.04 0.97 0.72 3dc5A1 VAL 173 HG23 -0.27 0.03 -0.09 -0.04 0.95 0.58 3dc5A1 HIS 174 H -0.21 0.66 -0.11 -0.55 8.41 8.21 3dc5A1 HIS 174 HA 0.26 0.03 0.52 -0.75 4.63 4.69 3dc5A1 HIS 174 HB2 0.04 0.07 0.12 -0.04 3.26 3.46 3dc5A1 HIS 174 HB3 0.07 -0.06 0.03 -0.04 3.20 3.20 3dc5A1 HIS 174 HD2 0.09 -0.01 -0.05 -0.04 6.97 6.96 3dc5A1 HIS 174 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 3dc5A1 ALA 175 H 0.01 0.45 -0.25 -0.55 8.40 8.07 3dc5A1 ALA 175 HA 0.14 0.02 0.46 -0.75 4.34 4.20 3dc5A1 ALA 175 HB3 0.14 0.00 0.14 -0.04 1.41 1.65 3dc5A1 ILE 176 H -0.24 0.51 -0.18 -0.55 8.25 7.80 3dc5A1 ILE 176 HA -0.11 0.03 0.40 -0.75 4.18 3.75 3dc5A1 ILE 176 HB -0.66 0.12 0.08 -0.04 1.89 1.40 3dc5A1 ILE 176 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.26 3dc5A1 ILE 176 HG13 -0.11 -0.03 0.05 -0.04 1.21 1.08 3dc5A1 ILE 176 HG23 -0.61 0.07 -0.08 -0.04 0.93 0.26 3dc5A1 ILE 176 HD13 -0.07 -0.00 0.01 -0.04 0.88 0.77 3dc5A1 TRP 177 H 0.10 0.34 -0.42 -0.55 7.97 7.45 3dc5A1 TRP 177 HA -0.03 0.01 0.40 -0.75 4.62 4.25 3dc5A1 TRP 177 HB2 0.04 0.19 0.08 -0.04 3.23 3.50 3dc5A1 TRP 177 HB3 0.08 -0.07 0.06 -0.04 3.23 3.25 3dc5A1 TRP 177 HD1 0.05 0.19 0.14 -0.04 7.22 7.56 3dc5A1 TRP 177 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.17 3dc5A1 TRP 177 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 3dc5A1 TRP 177 HZ2 0.09 -0.02 -0.08 -0.04 7.44 7.39 3dc5A1 TRP 177 HZ3 -0.11 -0.04 -0.07 -0.04 7.13 6.88 3dc5A1 TRP 177 HH2 0.18 -0.02 -0.12 -0.04 7.19 7.19 3dc5A1 LYS 178 H 0.14 0.48 -0.39 -0.55 8.42 8.09 3dc5A1 LYS 178 HA 0.13 0.00 0.44 -0.75 4.32 4.14 3dc5A1 LYS 178 HB2 0.07 0.17 0.13 -0.04 1.87 2.20 3dc5A1 LYS 178 HB3 0.07 -0.04 0.09 -0.04 1.79 1.87 3dc5A1 LYS 178 HG2 0.10 -0.07 0.06 -0.04 1.46 1.51 3dc5A1 LYS 178 HG3 0.12 0.03 0.11 -0.04 1.46 1.69 3dc5A1 LYS 178 HD2 0.08 0.04 0.05 -0.04 1.69 1.82 3dc5A1 LYS 178 HD3 0.06 -0.04 0.04 -0.04 1.68 1.70 3dc5A1 LYS 178 HE2 0.07 -0.04 0.02 -0.04 2.99 3.00 3dc5A1 LYS 178 HE3 0.10 0.01 0.03 -0.04 2.99 3.09 3dc5A1 ILE 179 H -0.01 0.41 -0.30 -0.55 8.25 7.80 3dc5A1 ILE 179 HA -0.03 0.29 0.98 -0.75 4.18 4.66 3dc5A1 ILE 179 HB -0.12 -0.12 0.18 -0.04 1.89 1.79 3dc5A1 ILE 179 HG12 -0.04 0.04 0.11 -0.04 1.49 1.56 3dc5A1 ILE 179 HG13 -0.09 0.04 -0.06 -0.04 1.21 1.05 3dc5A1 ILE 179 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 3dc5A1 ILE 179 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.76 3dc5A1 ALA 180 H -0.10 0.21 -0.22 -0.55 8.40 7.74 3dc5A1 ALA 180 HA -0.43 0.16 0.53 -0.75 4.34 3.85 3dc5A1 ALA 180 HB3 -1.00 -0.02 0.07 -0.04 1.41 0.42 3dc5A1 ASN 181 H -0.31 0.82 0.23 -0.55 8.53 8.72 3dc5A1 ASN 181 HA -0.09 0.06 0.70 -0.75 4.76 4.67 3dc5A1 ASN 181 HB2 -0.06 0.03 -0.59 -0.04 2.88 2.23 3dc5A1 ASN 181 HB3 -0.05 0.05 -0.01 -0.04 2.79 2.74 3dc5A1 ASN 181 HD21 0.06 -0.10 0.04 -0.04 7.03 6.99 3dc5A1 ASN 181 HD22 0.06 0.40 0.02 -0.04 7.74 8.17 3dc5A1 TRP 182 H 0.01 0.45 -0.13 -0.55 7.97 7.76 3dc5A1 TRP 182 HA -0.04 -0.05 0.23 -0.75 4.62 4.01 3dc5A1 TRP 182 HB2 -0.02 0.19 -0.51 -0.04 3.23 2.84 3dc5A1 TRP 182 HB3 -0.02 -0.09 -0.66 -0.04 3.23 2.42 3dc5A1 TRP 182 HD1 -0.02 0.29 -0.14 -0.04 7.22 7.31 3dc5A1 TRP 182 HE1 0.04 0.08 0.00 -0.04 10.20 10.28 3dc5A1 TRP 182 HE3 -0.03 -0.12 -0.05 -0.04 7.59 7.34 3dc5A1 TRP 182 HZ2 0.15 0.02 -0.03 -0.04 7.44 7.53 3dc5A1 TRP 182 HZ3 -0.02 -0.02 -0.11 -0.04 7.13 6.95 3dc5A1 TRP 182 HH2 0.09 -0.00 -0.07 -0.04 7.19 7.16 3dc5A1 LYS 183 H 0.14 0.43 -0.16 -0.55 8.42 8.28 3dc5A1 LYS 183 HA 0.13 0.01 0.50 -0.75 4.32 4.20 3dc5A1 LYS 183 HB2 0.09 0.06 0.09 -0.04 1.87 2.07 3dc5A1 LYS 183 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 3dc5A1 LYS 183 HG2 0.07 -0.00 -0.17 -0.04 1.46 1.32 3dc5A1 LYS 183 HG3 0.07 -0.05 0.04 -0.04 1.46 1.48 3dc5A1 LYS 183 HD2 0.05 -0.01 0.00 -0.04 1.69 1.70 3dc5A1 LYS 183 HD3 0.05 0.05 -0.01 -0.04 1.68 1.73 3dc5A1 LYS 183 HE2 0.05 0.02 -0.03 -0.04 2.99 2.98 3dc5A1 LYS 183 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 3dc5A1 ASN 184 H 0.05 0.25 -0.15 -0.55 8.53 8.14 3dc5A1 ASN 184 HA 0.07 0.01 0.46 -0.75 4.76 4.56 3dc5A1 ASN 184 HB2 0.06 -0.00 0.18 -0.04 2.88 3.07 3dc5A1 ASN 184 HB3 0.03 0.14 0.24 -0.04 2.79 3.17 3dc5A1 ASN 184 HD21 0.07 -0.03 0.00 -0.04 7.03 7.03 3dc5A1 ASN 184 HD22 0.07 -0.05 0.07 -0.04 7.74 7.78 3dc5A1 ILE 185 H 0.03 0.55 -0.03 -0.55 8.25 8.24 3dc5A1 ILE 185 HA 0.11 0.20 0.37 -0.75 4.18 4.11 3dc5A1 ILE 185 HB 0.09 -0.05 0.03 -0.04 1.89 1.92 3dc5A1 ILE 185 HG12 -0.04 0.19 0.00 -0.04 1.49 1.60 3dc5A1 ILE 185 HG13 -0.19 0.20 0.02 -0.04 1.21 1.21 3dc5A1 ILE 185 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.78 3dc5A1 ILE 185 HD13 -1.41 -0.03 -0.20 -0.04 0.88 -0.80 3dc5A1 SER 186 H 0.22 0.73 -0.15 -0.55 8.46 8.71 3dc5A1 SER 186 HA 0.24 -0.05 0.43 -0.75 4.49 4.35 3dc5A1 SER 186 HB2 0.15 0.20 0.17 -0.04 3.95 4.43 3dc5A1 SER 186 HB3 0.15 -0.18 0.15 -0.04 3.93 4.01 3dc5A1 GLU 187 H 0.12 0.47 -0.29 -0.55 8.60 8.36 3dc5A1 GLU 187 HA 0.08 -0.04 0.49 -0.75 4.29 4.06 3dc5A1 GLU 187 HB2 0.08 0.21 0.23 -0.04 2.09 2.57 3dc5A1 GLU 187 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 3dc5A1 GLU 187 HG2 0.05 -0.08 0.06 -0.04 2.34 2.33 3dc5A1 GLU 187 HG3 0.08 0.03 0.10 -0.04 2.34 2.50 3dc5A1 ARG 188 H 0.12 0.59 -0.07 -0.55 8.46 8.54 3dc5A1 ARG 188 HA 0.06 0.01 0.47 -0.75 4.34 4.12 3dc5A1 ARG 188 HB2 0.14 0.09 0.23 -0.04 1.90 2.32 3dc5A1 ARG 188 HB3 0.10 0.07 0.09 -0.04 1.80 2.02 3dc5A1 ARG 188 HG2 0.06 -0.08 0.04 -0.04 1.67 1.65 3dc5A1 ARG 188 HG3 0.08 0.14 0.08 -0.04 1.67 1.93 3dc5A1 ARG 188 HD2 0.12 0.11 -0.01 -0.04 3.22 3.41 3dc5A1 ARG 188 HD3 0.10 0.11 0.02 -0.04 3.22 3.40 3dc5A1 PHE 189 H 0.26 0.53 -0.17 -0.55 8.34 8.41 3dc5A1 PHE 189 HA -0.05 0.03 0.35 -0.75 4.62 4.20 3dc5A1 PHE 189 HB2 0.09 0.04 0.05 -0.04 3.15 3.28 3dc5A1 PHE 189 HB3 0.04 0.11 0.17 -0.04 3.06 3.34 3dc5A1 PHE 189 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.11 3dc5A1 PHE 189 HE2 0.01 -0.03 -0.25 -0.04 7.38 7.06 3dc5A1 PHE 189 HZ 0.02 0.05 -0.11 -0.04 7.32 7.23 3dc5A1 ALA 190 H 0.11 0.58 -0.06 -0.55 8.40 8.48 3dc5A1 ALA 190 HA -0.25 -0.03 0.36 -0.75 4.34 3.67 3dc5A1 ALA 190 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 3dc5A1 ASN 191 H -0.03 0.56 -0.19 -0.55 8.53 8.33 3dc5A1 ASN 191 HA -0.05 -0.02 0.35 -0.75 4.76 4.28 3dc5A1 ASN 191 HB2 -0.01 0.11 0.10 -0.04 2.88 3.04 3dc5A1 ASN 191 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 3dc5A1 ASN 191 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 3dc5A1 ASN 191 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.68 3dc5A1 ALA 192 H -0.11 0.50 -0.28 -0.55 8.40 7.96 3dc5A1 ALA 192 HA -0.02 -0.00 0.44 -0.75 4.34 4.01 3dc5A1 ALA 192 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 3dc5A1 ARG 193 H -0.39 0.43 -0.26 -0.55 8.46 7.68 3dc5A1 ARG 193 HA -0.25 0.04 0.50 -0.75 4.34 3.88 3dc5A1 ARG 193 HB2 -0.42 0.18 0.13 -0.04 1.90 1.75 3dc5A1 ARG 193 HB3 -0.26 -0.06 -0.08 -0.04 1.80 1.36 3dc5A1 ARG 193 HG2 -0.58 -0.01 -0.04 -0.04 1.67 1.00 3dc5A1 ARG 193 HG3 -1.36 0.06 -0.08 -0.04 1.67 0.24 3dc5A1 ARG 193 HD2 -1.07 -0.07 -0.16 -0.04 3.22 1.88 3dc5A1 ARG 193 HD3 -0.35 -0.01 -0.06 -0.04 3.22 2.76 3dc5A1 GLN 194 H -0.12 0.33 -0.21 -0.55 8.47 7.91 3dc5A1 GLN 194 HA -0.05 0.02 0.17 -0.75 4.36 3.74 3dc5A1 GLN 194 HB2 -0.05 0.15 0.09 -0.04 2.15 2.30 3dc5A1 GLN 194 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 3dc5A1 GLN 194 HG2 -0.04 -0.05 -0.00 -0.04 2.40 2.26 3dc5A1 GLN 194 HG3 -0.07 0.09 0.00 -0.04 2.39 2.37 3dc5A1 GLN 194 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 3dc5A1 GLN 194 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60