============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 7 1.000 -21.741 3.770 -11.615 -99.200 -91.000 TYR 32 0.840 -33.158 -6.711 -3.837 -99.200 -91.000 HIS 33 0.900 -29.269 0.208 -6.241 -99.200 -91.000 HIS 40 0.900 -22.623 -13.819 -14.660 -99.200 -91.000 HIS 57 0.900 -36.403 -7.373 -6.423 -99.200 -91.000 HIS 67 0.900 -26.005 -19.561 -8.792 -99.200 -91.000 TYR 68 0.840 -29.642 -19.731 -1.442 -99.200 -91.000 PHE 78 1.000 -20.110 -19.935 4.737 -99.200 -91.000 PHE 82 1.000 -19.561 -16.571 -0.234 -99.200 -91.000 HIS 100 0.900 -19.333 -10.698 6.697 -99.200 -91.000 PHE 109 1.000 -16.004 -4.143 27.489 -99.200 -91.000 HIS 110 0.900 -21.598 -2.701 32.299 -99.200 -91.000 HIS 114 0.900 -16.982 -15.427 25.941 -99.200 -91.000 HIS 115 0.900 -20.610 -7.389 21.307 -99.200 -91.000 PHE 124 1.000 -9.083 -7.259 11.354 -99.200 -91.000 TYR 127 0.840 -15.787 -7.389 6.592 -99.200 -91.000 TYR 157 0.840 -21.920 7.524 18.792 -99.200 -91.000 TYR 163 0.840 -20.352 -1.108 14.330 -99.200 -91.000 PHE 168 1.000 -11.155 3.895 15.187 -99.200 -91.000 PHE 173 1.000 -5.104 -7.138 7.073 -99.200 -91.000 PHE 174 1.000 -9.512 -5.387 4.326 -99.200 -91.000 TYR 181 0.840 -3.213 -5.801 -2.287 -99.200 -91.000 HIS 212 0.900 -32.916 10.685 20.338 -99.200 -91.000 TYR 237 0.840 -14.602 10.123 2.789 -99.200 -91.000 TYR 238 0.840 -25.239 7.846 1.392 -99.200 -91.000 TRP 243 1.040 -23.726 20.975 8.456 -99.200 -91.000 TRP6 243 1.020 -25.594 20.361 9.784 -99.200 -91.000 PHE 258 1.000 3.439 12.717 -1.397 -99.200 -91.000 TYR 260 0.840 7.018 9.127 8.710 -99.200 -91.000 TYR 264 0.840 11.711 2.296 0.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d5qB1 GLN 21 HA 0.03 -0.12 0.25 -0.75 4.36 3.76 3d5qB1 GLN 21 HB2 0.03 -0.00 0.09 -0.04 2.15 2.22 3d5qB1 GLN 21 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 3d5qB1 GLN 21 HG2 0.03 -0.04 0.05 -0.04 2.40 2.41 3d5qB1 GLN 21 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 3d5qB1 GLN 21 HE21 0.02 -0.06 0.03 -0.04 6.97 6.92 3d5qB1 GLN 21 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 3d5qB1 PRO 22 HA 0.02 0.40 0.54 -0.51 4.44 4.89 3d5qB1 PRO 22 HB2 0.02 -0.13 -0.11 -0.04 2.28 2.02 3d5qB1 PRO 22 HB3 0.01 0.01 -0.13 -0.04 2.02 1.88 3d5qB1 PRO 22 HG2 0.02 -0.13 0.06 -0.04 2.03 1.94 3d5qB1 PRO 22 HG3 0.01 -0.05 0.06 -0.04 2.03 2.01 3d5qB1 PRO 22 HD2 0.02 -0.03 0.17 -0.04 3.68 3.80 3d5qB1 PRO 22 HD3 0.02 0.13 0.20 -0.04 3.65 3.95 3d5qB1 LEU 23 H 0.03 0.49 0.18 -0.55 8.37 8.51 3d5qB1 LEU 23 HA 0.02 0.02 0.31 -0.75 4.35 3.95 3d5qB1 LEU 23 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 3d5qB1 LEU 23 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.53 3d5qB1 LEU 23 HG 0.03 0.09 -0.01 -0.04 1.64 1.71 3d5qB1 LEU 23 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 3d5qB1 LEU 23 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 3d5qB1 ASN 24 H 0.02 0.18 0.23 -0.55 8.53 8.41 3d5qB1 ASN 24 HA 0.02 -0.05 0.41 -0.75 4.76 4.39 3d5qB1 ASN 24 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 3d5qB1 ASN 24 HB3 0.01 -0.07 0.04 -0.04 2.79 2.74 3d5qB1 ASN 24 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 3d5qB1 ASN 24 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.66 3d5qB1 GLU 25 H 0.02 0.11 0.27 -0.55 8.60 8.46 3d5qB1 GLU 25 HA 0.02 -0.09 0.37 -0.75 4.29 3.83 3d5qB1 GLU 25 HB2 0.01 -0.15 0.16 -0.04 2.09 2.07 3d5qB1 GLU 25 HB3 0.01 0.26 0.59 -0.04 1.99 2.81 3d5qB1 GLU 25 HG2 0.02 0.06 -0.73 -0.04 2.34 1.64 3d5qB1 GLU 25 HG3 0.03 0.04 -0.54 -0.04 2.34 1.82 3d5qB1 GLU 26 H 0.02 0.11 0.13 -0.55 8.60 8.31 3d5qB1 GLU 26 HA 0.07 0.24 0.75 -0.75 4.29 4.59 3d5qB1 GLU 26 HB2 0.03 -0.06 0.02 -0.04 2.09 2.05 3d5qB1 GLU 26 HB3 0.04 0.06 -0.04 -0.04 1.99 2.00 3d5qB1 GLU 26 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 3d5qB1 GLU 26 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 3d5qB1 PHE 27 H 0.20 0.06 0.14 -0.55 8.34 8.17 3d5qB1 PHE 27 HA -0.00 0.12 0.21 -0.75 4.62 4.19 3d5qB1 PHE 27 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 3d5qB1 PHE 27 HB3 -0.01 -0.06 0.09 -0.04 3.06 3.04 3d5qB1 PHE 27 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.13 3d5qB1 PHE 27 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 3d5qB1 PHE 27 HZ -0.02 0.02 -0.17 -0.04 7.32 7.11 3d5qB1 ARG 28 H -0.59 0.27 0.20 -0.55 8.46 7.78 3d5qB1 ARG 28 HA -0.41 0.20 0.63 -0.75 4.34 4.01 3d5qB1 ARG 28 HB2 -0.19 -0.09 0.06 -0.04 1.90 1.64 3d5qB1 ARG 28 HB3 -0.15 0.09 0.09 -0.04 1.80 1.79 3d5qB1 ARG 28 HG2 -0.17 0.12 0.06 -0.04 1.67 1.64 3d5qB1 ARG 28 HG3 -0.18 -0.10 0.07 -0.04 1.67 1.42 3d5qB1 ARG 28 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.07 3d5qB1 ARG 28 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.08 3d5qB1 PRO 29 HA -0.17 0.06 0.29 -0.51 4.44 4.11 3d5qB1 PRO 29 HB2 -0.04 0.12 -0.06 -0.04 2.28 2.26 3d5qB1 PRO 29 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3d5qB1 PRO 29 HG2 -0.09 0.04 0.06 -0.04 2.03 2.00 3d5qB1 PRO 29 HG3 -0.03 0.05 0.06 -0.04 2.03 2.06 3d5qB1 PRO 29 HD2 -0.20 0.14 0.25 -0.04 3.68 3.83 3d5qB1 PRO 29 HD3 -0.15 0.14 0.11 -0.04 3.65 3.72 3d5qB1 GLU 30 H -0.18 0.04 -0.53 -0.55 8.60 7.37 3d5qB1 GLU 30 HA -0.05 0.17 0.53 -0.75 4.29 4.19 3d5qB1 GLU 30 HB2 -0.07 0.04 -0.04 -0.04 2.09 1.98 3d5qB1 GLU 30 HB3 -0.04 0.07 0.10 -0.04 1.99 2.08 3d5qB1 GLU 30 HG2 -0.05 0.04 0.00 -0.04 2.34 2.30 3d5qB1 GLU 30 HG3 -0.06 -0.04 -0.04 -0.04 2.34 2.15 3d5qB1 MET 31 H -0.21 0.53 -0.03 -0.55 8.47 8.22 3d5qB1 MET 31 HA -0.04 0.05 0.43 -0.75 4.52 4.20 3d5qB1 MET 31 HB2 -0.15 0.02 0.07 -0.04 2.15 2.05 3d5qB1 MET 31 HB3 0.03 0.04 -0.04 -0.04 2.03 2.03 3d5qB1 MET 31 HG2 -0.02 0.08 0.04 -0.04 2.63 2.70 3d5qB1 MET 31 HG3 -0.12 -0.07 0.10 -0.04 2.56 2.44 3d5qB1 MET 31 HE3 0.02 0.05 -0.17 -0.04 2.10 1.96 3d5qB1 LEU 32 H -0.01 0.15 -0.58 -0.55 8.37 7.38 3d5qB1 LEU 32 HA 0.05 0.14 0.60 -0.75 4.35 4.39 3d5qB1 LEU 32 HB2 0.08 0.11 0.04 -0.04 1.64 1.82 3d5qB1 LEU 32 HB3 0.06 -0.01 -0.10 -0.04 1.64 1.55 3d5qB1 LEU 32 HG 0.11 -0.09 -0.09 -0.04 1.64 1.53 3d5qB1 LEU 32 HD13 0.06 0.03 -0.07 -0.04 0.93 0.90 3d5qB1 LEU 32 HD23 0.21 -0.01 -0.22 -0.04 0.89 0.83 3d5qB1 GLN 33 H -0.00 0.08 -0.00 -0.55 8.47 8.00 3d5qB1 GLN 33 HA 0.02 0.09 0.28 -0.75 4.36 4.00 3d5qB1 GLN 33 HB2 -0.01 0.05 0.27 -0.04 2.15 2.42 3d5qB1 GLN 33 HB3 -0.01 -0.01 0.20 -0.04 2.02 2.16 3d5qB1 GLN 33 HG2 0.01 0.03 -0.05 -0.04 2.40 2.34 3d5qB1 GLN 33 HG3 -0.01 0.05 0.13 -0.04 2.39 2.52 3d5qB1 GLN 33 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.82 3d5qB1 GLN 33 HE22 0.00 0.06 -0.13 -0.04 7.69 7.58 3d5qB1 GLY 34 H 0.04 0.46 0.12 -0.55 8.43 8.51 3d5qB1 GLY 34 HA2 0.15 -0.02 0.41 -0.51 4.01 4.04 3d5qB1 GLY 34 HA3 0.07 0.07 0.58 -0.51 4.01 4.22 3d5qB1 LYS 35 H 0.06 0.61 -0.50 -0.55 8.42 8.04 3d5qB1 LYS 35 HA 0.04 0.06 0.52 -0.75 4.32 4.18 3d5qB1 LYS 35 HB2 0.05 -0.00 0.08 -0.04 1.87 1.96 3d5qB1 LYS 35 HB3 0.03 -0.11 -0.04 -0.04 1.79 1.63 3d5qB1 LYS 35 HG2 0.03 0.12 -0.16 -0.04 1.46 1.42 3d5qB1 LYS 35 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 3d5qB1 LYS 35 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.59 3d5qB1 LYS 35 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.47 3d5qB1 LYS 35 HE2 0.02 0.04 0.06 -0.04 2.99 3.06 3d5qB1 LYS 35 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 3d5qB1 LYS 36 H 0.00 0.14 0.15 -0.55 8.42 8.16 3d5qB1 LYS 36 HA 0.08 0.14 0.69 -0.75 4.32 4.48 3d5qB1 LYS 36 HB2 -0.04 -0.21 0.08 -0.04 1.87 1.66 3d5qB1 LYS 36 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.73 3d5qB1 LYS 36 HG2 -0.29 0.03 -0.03 -0.04 1.46 1.12 3d5qB1 LYS 36 HG3 -0.13 0.05 -0.04 -0.04 1.46 1.30 3d5qB1 LYS 36 HD2 -0.08 -0.20 -0.29 -0.04 1.69 1.08 3d5qB1 LYS 36 HD3 -0.14 0.21 -0.39 -0.04 1.68 1.32 3d5qB1 LYS 36 HE2 -0.11 0.05 0.02 -0.04 2.99 2.91 3d5qB1 LYS 36 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 3d5qB1 VAL 37 H 0.07 0.69 0.25 -0.55 8.24 8.70 3d5qB1 VAL 37 HA 0.03 0.22 1.21 -0.75 4.13 4.83 3d5qB1 VAL 37 HB 0.05 0.01 0.07 -0.04 2.12 2.21 3d5qB1 VAL 37 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 3d5qB1 VAL 37 HG23 0.04 0.03 -0.28 -0.04 0.95 0.70 3d5qB1 ILE 38 H 0.03 0.48 0.37 -0.55 8.25 8.59 3d5qB1 ILE 38 HA 0.09 0.20 0.87 -0.75 4.18 4.58 3d5qB1 ILE 38 HB 0.07 -0.05 0.20 -0.04 1.89 2.06 3d5qB1 ILE 38 HG12 -0.04 0.05 -0.04 -0.04 1.49 1.42 3d5qB1 ILE 38 HG13 -0.02 0.06 -0.06 -0.04 1.21 1.15 3d5qB1 ILE 38 HG23 0.31 -0.02 -0.23 -0.04 0.93 0.95 3d5qB1 ILE 38 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.67 3d5qB1 VAL 39 H 0.13 0.69 0.32 -0.55 8.24 8.84 3d5qB1 VAL 39 HA 0.03 0.14 0.78 -0.75 4.13 4.32 3d5qB1 VAL 39 HB 0.05 -0.11 0.07 -0.04 2.12 2.09 3d5qB1 VAL 39 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 3d5qB1 VAL 39 HG23 0.04 0.04 -0.26 -0.04 0.95 0.72 3d5qB1 THR 40 H 0.02 0.61 0.26 -0.55 8.28 8.62 3d5qB1 THR 40 HA 0.00 0.18 0.99 -0.75 4.39 4.81 3d5qB1 THR 40 HB 0.04 -0.12 0.15 -0.04 4.32 4.34 3d5qB1 THR 40 HG23 -0.02 0.08 -0.10 -0.04 1.22 1.13 3d5qB1 GLY 41 H 0.02 0.16 0.21 -0.55 8.43 8.28 3d5qB1 GLY 41 HA2 0.05 -0.08 0.47 -0.51 4.01 3.94 3d5qB1 GLY 41 HA3 0.13 0.00 0.48 -0.51 4.01 4.11 3d5qB1 ALA 42 H 0.02 0.46 -0.07 -0.55 8.40 8.27 3d5qB1 ALA 42 HA -0.02 0.08 0.28 -0.75 4.34 3.92 3d5qB1 ALA 42 HB3 0.01 0.03 -0.13 -0.04 1.41 1.28 3d5qB1 SER 43 H -0.01 -0.01 -0.37 -0.55 8.46 7.53 3d5qB1 SER 43 HA -0.03 0.29 0.64 -0.75 4.49 4.63 3d5qB1 SER 43 HB2 -0.03 0.02 -0.10 -0.04 3.95 3.80 3d5qB1 SER 43 HB3 -0.01 -0.06 -0.13 -0.04 3.93 3.68 3d5qB1 LYS 44 H -0.02 0.11 -0.04 -0.55 8.42 7.92 3d5qB1 LYS 44 HA -0.02 0.27 0.75 -0.75 4.32 4.57 3d5qB1 LYS 44 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 3d5qB1 LYS 44 HB3 -0.00 -0.07 0.21 -0.04 1.79 1.88 3d5qB1 LYS 44 HG2 -0.01 0.18 -0.34 -0.04 1.46 1.24 3d5qB1 LYS 44 HG3 -0.00 -0.09 -0.15 -0.04 1.46 1.18 3d5qB1 LYS 44 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 3d5qB1 LYS 44 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 3d5qB1 LYS 44 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3d5qB1 LYS 44 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3d5qB1 GLY 45 H -0.01 0.07 0.16 -0.55 8.43 8.11 3d5qB1 GLY 45 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 3d5qB1 GLY 45 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 3d5qB1 ILE 46 H -0.00 0.12 0.12 -0.55 8.25 7.94 3d5qB1 ILE 46 HA -0.01 0.07 0.28 -0.75 4.18 3.76 3d5qB1 ILE 46 HB -0.01 0.02 0.05 -0.04 1.89 1.91 3d5qB1 ILE 46 HG12 -0.03 0.05 -0.00 -0.04 1.49 1.46 3d5qB1 ILE 46 HG13 -0.00 -0.20 0.07 -0.04 1.21 1.04 3d5qB1 ILE 46 HG23 -0.04 0.05 -0.19 -0.04 0.93 0.71 3d5qB1 ILE 46 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 3d5qB1 GLY 47 H -0.02 -0.00 -0.52 -0.55 8.43 7.34 3d5qB1 GLY 47 HA2 -0.02 0.10 0.24 -0.51 4.01 3.82 3d5qB1 GLY 47 HA3 -0.02 0.22 0.25 -0.51 4.01 3.94 3d5qB1 ARG 48 H -0.09 0.73 -0.02 -0.55 8.46 8.53 3d5qB1 ARG 48 HA -0.28 0.19 0.39 -0.75 4.34 3.89 3d5qB1 ARG 48 HB2 -0.14 -0.07 -0.36 -0.04 1.90 1.30 3d5qB1 ARG 48 HB3 -0.18 -0.08 -0.12 -0.04 1.80 1.39 3d5qB1 ARG 48 HG2 -1.04 -0.02 -0.21 -0.04 1.67 0.35 3d5qB1 ARG 48 HG3 -0.41 0.07 -0.04 -0.04 1.67 1.25 3d5qB1 ARG 48 HD2 0.10 0.02 -0.09 -0.04 3.22 3.21 3d5qB1 ARG 48 HD3 -0.04 0.12 -0.12 -0.04 3.22 3.14 3d5qB1 GLU 49 H -0.12 0.32 -0.19 -0.55 8.60 8.07 3d5qB1 GLU 49 HA -0.06 -0.02 0.25 -0.75 4.29 3.70 3d5qB1 GLU 49 HB2 0.03 0.16 -0.06 -0.04 2.09 2.18 3d5qB1 GLU 49 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.00 3d5qB1 GLU 49 HG2 -0.02 0.19 -0.26 -0.04 2.34 2.21 3d5qB1 GLU 49 HG3 0.02 -0.14 -0.32 -0.04 2.34 1.86 3d5qB1 MET 50 H -0.05 0.27 -0.77 -0.55 8.47 7.37 3d5qB1 MET 50 HA 0.11 0.02 0.49 -0.75 4.52 4.39 3d5qB1 MET 50 HB2 -0.02 0.07 0.14 -0.04 2.15 2.31 3d5qB1 MET 50 HB3 0.01 0.01 -0.05 -0.04 2.03 1.95 3d5qB1 MET 50 HG2 -0.01 0.07 0.01 -0.04 2.63 2.66 3d5qB1 MET 50 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 3d5qB1 MET 50 HE3 -0.03 0.02 -0.31 -0.04 2.10 1.74 3d5qB1 ALA 51 H -0.09 0.47 0.02 -0.55 8.40 8.25 3d5qB1 ALA 51 HA 0.03 0.05 0.34 -0.75 4.34 4.00 3d5qB1 ALA 51 HB3 -0.10 -0.01 0.12 -0.04 1.41 1.37 3d5qB1 TYR 52 H -0.24 0.39 -0.08 -0.55 8.29 7.81 3d5qB1 TYR 52 HA -0.13 0.04 0.35 -0.75 4.56 4.06 3d5qB1 TYR 52 HB2 -0.14 0.01 0.01 -0.04 3.06 2.90 3d5qB1 TYR 52 HB3 -0.17 0.01 -0.10 -0.04 2.98 2.68 3d5qB1 TYR 52 HD2 -0.03 -0.02 -0.13 -0.04 7.15 6.93 3d5qB1 TYR 52 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 3d5qB1 HIS 53 H 0.03 0.48 -0.19 -0.55 8.41 8.18 3d5qB1 HIS 53 HA 0.05 -0.03 0.34 -0.75 4.63 4.23 3d5qB1 HIS 53 HB2 0.03 0.13 0.12 -0.04 3.26 3.50 3d5qB1 HIS 53 HB3 0.04 -0.02 -0.02 -0.04 3.20 3.16 3d5qB1 HIS 53 HD2 0.00 0.12 -0.05 -0.04 6.97 6.99 3d5qB1 HIS 53 HE1 0.03 -0.06 -0.06 -0.04 7.75 7.62 3d5qB1 LEU 54 H 0.13 0.60 -0.25 -0.55 8.37 8.31 3d5qB1 LEU 54 HA 0.09 -0.04 0.19 -0.75 4.35 3.83 3d5qB1 LEU 54 HB2 0.06 0.11 0.05 -0.04 1.64 1.81 3d5qB1 LEU 54 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.63 3d5qB1 LEU 54 HG 0.08 0.23 0.09 -0.04 1.64 2.00 3d5qB1 LEU 54 HD13 0.04 -0.05 -0.17 -0.04 0.93 0.71 3d5qB1 LEU 54 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.82 3d5qB1 ALA 55 H 0.06 0.47 -0.34 -0.55 8.40 8.05 3d5qB1 ALA 55 HA -0.01 0.02 0.40 -0.75 4.34 4.01 3d5qB1 ALA 55 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 3d5qB1 LYS 56 H 0.01 0.47 -0.02 -0.55 8.42 8.32 3d5qB1 LYS 56 HA -0.03 0.19 0.39 -0.75 4.32 4.12 3d5qB1 LYS 56 HB2 0.07 0.10 0.19 -0.04 1.87 2.19 3d5qB1 LYS 56 HB3 0.03 -0.09 0.03 -0.04 1.79 1.72 3d5qB1 LYS 56 HG2 -0.06 0.07 0.03 -0.04 1.46 1.46 3d5qB1 LYS 56 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.32 3d5qB1 LYS 56 HD2 0.05 -0.07 -0.02 -0.04 1.69 1.62 3d5qB1 LYS 56 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 3d5qB1 LYS 56 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3d5qB1 LYS 56 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.92 3d5qB1 MET 57 H 0.05 0.41 -0.24 -0.55 8.47 8.14 3d5qB1 MET 57 HA 0.02 0.00 0.25 -0.75 4.52 4.03 3d5qB1 MET 57 HB2 0.06 0.04 -0.01 -0.04 2.15 2.19 3d5qB1 MET 57 HB3 0.03 0.06 0.14 -0.04 2.03 2.22 3d5qB1 MET 57 HG2 0.07 -0.10 0.01 -0.04 2.63 2.57 3d5qB1 MET 57 HG3 0.10 0.05 -0.02 -0.04 2.56 2.65 3d5qB1 MET 57 HE3 0.16 -0.03 -0.09 -0.04 2.10 2.10 3d5qB1 GLY 58 H -0.00 0.45 -0.86 -0.55 8.43 7.47 3d5qB1 GLY 58 HA2 -0.04 0.35 0.29 -0.51 4.01 4.11 3d5qB1 GLY 58 HA3 -0.02 -0.04 0.54 -0.51 4.01 3.98 3d5qB1 ALA 59 H 0.01 0.55 -0.02 -0.55 8.40 8.39 3d5qB1 ALA 59 HA 0.05 0.01 0.58 -0.75 4.34 4.23 3d5qB1 ALA 59 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3d5qB1 HIS 60 H 0.22 0.37 0.07 -0.55 8.41 8.52 3d5qB1 HIS 60 HA 0.02 0.10 0.70 -0.75 4.63 4.69 3d5qB1 HIS 60 HB2 0.02 -0.03 0.02 -0.04 3.26 3.22 3d5qB1 HIS 60 HB3 0.03 -0.03 -0.09 -0.04 3.20 3.07 3d5qB1 HIS 60 HD2 0.01 0.06 -0.14 -0.04 6.97 6.85 3d5qB1 HIS 60 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 3d5qB1 VAL 61 H 0.10 0.33 0.02 -0.55 8.24 8.14 3d5qB1 VAL 61 HA 0.09 0.38 1.08 -0.75 4.13 4.93 3d5qB1 VAL 61 HB 0.06 0.00 0.04 -0.04 2.12 2.18 3d5qB1 VAL 61 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.86 3d5qB1 VAL 61 HG23 0.05 0.05 -0.44 -0.04 0.95 0.56 3d5qB1 VAL 62 H 0.09 0.56 0.23 -0.55 8.24 8.57 3d5qB1 VAL 62 HA 0.15 0.27 0.85 -0.75 4.13 4.65 3d5qB1 VAL 62 HB 0.02 -0.09 0.10 -0.04 2.12 2.12 3d5qB1 VAL 62 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 3d5qB1 VAL 62 HG23 0.04 0.04 -0.28 -0.04 0.95 0.71 3d5qB1 VAL 63 H 0.18 0.54 0.27 -0.55 8.24 8.68 3d5qB1 VAL 63 HA 0.14 0.37 0.93 -0.75 4.13 4.82 3d5qB1 VAL 63 HB 0.08 -0.18 0.05 -0.04 2.12 2.03 3d5qB1 VAL 63 HG13 0.06 0.02 -0.04 -0.04 0.97 0.98 3d5qB1 VAL 63 HG23 0.17 0.03 -0.08 -0.04 0.95 1.04 3d5qB1 THR 64 H 0.08 0.19 0.29 -0.55 8.28 8.30 3d5qB1 THR 64 HA 0.18 0.07 0.54 -0.75 4.39 4.43 3d5qB1 THR 64 HB 0.17 0.19 -0.04 -0.04 4.32 4.60 3d5qB1 THR 64 HG23 -0.42 -0.01 -0.06 -0.04 1.22 0.69 3d5qB1 ALA 65 H 0.03 0.56 0.34 -0.55 8.40 8.79 3d5qB1 ALA 65 HA -0.05 0.03 0.53 -0.75 4.34 4.09 3d5qB1 ALA 65 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 3d5qB1 ARG 66 H -0.04 0.06 0.14 -0.55 8.46 8.06 3d5qB1 ARG 66 HA -0.10 0.11 0.72 -0.75 4.34 4.32 3d5qB1 ARG 66 HB2 -0.05 -0.04 0.14 -0.04 1.90 1.92 3d5qB1 ARG 66 HB3 -0.06 0.07 -0.04 -0.04 1.80 1.73 3d5qB1 ARG 66 HG2 -0.14 -0.03 -0.27 -0.04 1.67 1.19 3d5qB1 ARG 66 HG3 -0.11 0.02 -0.15 -0.04 1.67 1.39 3d5qB1 ARG 66 HD2 -0.06 0.07 0.00 -0.04 3.22 3.20 3d5qB1 ARG 66 HD3 -0.06 -0.07 0.04 -0.04 3.22 3.09 3d5qB1 SER 67 H -0.04 0.04 0.07 -0.55 8.46 7.98 3d5qB1 SER 67 HA -0.04 0.13 0.50 -0.75 4.49 4.33 3d5qB1 SER 67 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.98 3d5qB1 SER 67 HB3 -0.04 0.05 0.08 -0.04 3.93 3.99 3d5qB1 LYS 68 H -0.04 0.29 0.24 -0.55 8.42 8.36 3d5qB1 LYS 68 HA -0.21 0.08 0.35 -0.75 4.32 3.79 3d5qB1 LYS 68 HB2 -0.12 0.09 -0.03 -0.04 1.87 1.77 3d5qB1 LYS 68 HB3 0.03 0.05 0.07 -0.04 1.79 1.89 3d5qB1 LYS 68 HG2 -0.01 0.04 0.17 -0.04 1.46 1.63 3d5qB1 LYS 68 HG3 -0.03 -0.12 0.11 -0.04 1.46 1.38 3d5qB1 LYS 68 HD2 0.05 0.05 -0.01 -0.04 1.69 1.73 3d5qB1 LYS 68 HD3 0.08 0.04 0.03 -0.04 1.68 1.79 3d5qB1 LYS 68 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 3d5qB1 LYS 68 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 3d5qB1 GLU 69 H -0.07 0.09 -0.10 -0.55 8.60 7.98 3d5qB1 GLU 69 HA -0.07 0.15 0.33 -0.75 4.29 3.94 3d5qB1 GLU 69 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 3d5qB1 GLU 69 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 3d5qB1 GLU 69 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 3d5qB1 GLU 69 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 3d5qB1 THR 70 H -0.06 0.06 -0.28 -0.55 8.28 7.44 3d5qB1 THR 70 HA -0.04 0.10 0.41 -0.75 4.39 4.11 3d5qB1 THR 70 HB -0.02 0.12 0.06 -0.04 4.32 4.44 3d5qB1 THR 70 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 3d5qB1 LEU 71 H -0.14 0.26 -0.33 -0.55 8.37 7.61 3d5qB1 LEU 71 HA -0.06 0.04 0.39 -0.75 4.35 3.97 3d5qB1 LEU 71 HB2 -0.32 0.03 0.05 -0.04 1.64 1.36 3d5qB1 LEU 71 HB3 -0.28 0.03 -0.15 -0.04 1.64 1.20 3d5qB1 LEU 71 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 3d5qB1 LEU 71 HD13 0.08 -0.04 -0.36 -0.04 0.93 0.57 3d5qB1 LEU 71 HD23 0.05 0.01 -0.39 -0.04 0.89 0.52 3d5qB1 GLN 72 H -0.26 0.54 -0.29 -0.55 8.47 7.91 3d5qB1 GLN 72 HA -0.12 0.08 0.52 -0.75 4.36 4.08 3d5qB1 GLN 72 HB2 -0.09 0.00 0.16 -0.04 2.15 2.18 3d5qB1 GLN 72 HB3 -0.01 0.00 0.02 -0.04 2.02 1.98 3d5qB1 GLN 72 HG2 -0.22 0.00 -0.04 -0.04 2.40 2.10 3d5qB1 GLN 72 HG3 -0.45 0.22 -0.05 -0.04 2.39 2.07 3d5qB1 GLN 72 HE21 0.09 -0.00 -0.04 -0.04 6.97 6.98 3d5qB1 GLN 72 HE22 0.27 0.03 -0.04 -0.04 7.69 7.90 3d5qB1 LYS 73 H -0.04 0.30 -0.07 -0.55 8.42 8.06 3d5qB1 LYS 73 HA 0.03 0.05 0.39 -0.75 4.32 4.03 3d5qB1 LYS 73 HB2 0.03 0.10 0.13 -0.04 1.87 2.09 3d5qB1 LYS 73 HB3 0.03 -0.01 0.04 -0.04 1.79 1.81 3d5qB1 LYS 73 HG2 -0.02 0.13 0.15 -0.04 1.46 1.68 3d5qB1 LYS 73 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 3d5qB1 LYS 73 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3d5qB1 LYS 73 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3d5qB1 LYS 73 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3d5qB1 LYS 73 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 3d5qB1 VAL 74 H 0.04 0.38 -0.27 -0.55 8.24 7.85 3d5qB1 VAL 74 HA 0.33 -0.01 0.36 -0.75 4.13 4.06 3d5qB1 VAL 74 HB 0.05 0.09 0.11 -0.04 2.12 2.32 3d5qB1 VAL 74 HG13 0.01 0.02 -0.11 -0.04 0.97 0.86 3d5qB1 VAL 74 HG23 -0.00 0.04 0.08 -0.04 0.95 1.03 3d5qB1 VAL 75 H 0.09 0.46 -0.23 -0.55 8.24 8.01 3d5qB1 VAL 75 HA 0.11 0.02 0.21 -0.75 4.13 3.72 3d5qB1 VAL 75 HB 0.18 0.07 0.10 -0.04 2.12 2.42 3d5qB1 VAL 75 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.86 3d5qB1 VAL 75 HG23 0.31 0.02 -0.22 -0.04 0.95 1.01 3d5qB1 SER 76 H 0.09 0.38 -0.43 -0.55 8.46 7.95 3d5qB1 SER 76 HA 0.05 0.06 0.44 -0.75 4.49 4.28 3d5qB1 SER 76 HB2 0.06 0.14 0.21 -0.04 3.95 4.32 3d5qB1 SER 76 HB3 0.04 -0.05 -0.00 -0.04 3.93 3.88 3d5qB1 HIS 77 H 0.17 0.56 0.01 -0.55 8.41 8.61 3d5qB1 HIS 77 HA -0.08 -0.00 0.26 -0.75 4.63 4.05 3d5qB1 HIS 77 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 3d5qB1 HIS 77 HB3 -0.06 0.05 0.11 -0.04 3.20 3.26 3d5qB1 HIS 77 HD2 -0.15 0.00 0.05 -0.04 6.97 6.82 3d5qB1 HIS 77 HE1 -0.45 -0.03 -0.07 -0.04 7.75 7.16 3d5qB1 CYS 78 H 0.12 0.59 -0.18 -0.55 8.50 8.48 3d5qB1 CYS 78 HA -0.12 0.02 0.42 -0.75 4.58 4.15 3d5qB1 CYS 78 HB2 0.06 0.08 -0.01 -0.04 2.97 3.05 3d5qB1 CYS 78 HB3 0.03 0.05 -0.05 -0.04 2.97 2.96 3d5qB1 LEU 79 H 0.00 0.44 -0.24 -0.55 8.37 8.02 3d5qB1 LEU 79 HA -0.04 0.10 0.54 -0.75 4.35 4.19 3d5qB1 LEU 79 HB2 -0.00 0.09 0.25 -0.04 1.64 1.94 3d5qB1 LEU 79 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3d5qB1 LEU 79 HG -0.03 0.02 0.06 -0.04 1.64 1.64 3d5qB1 LEU 79 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3d5qB1 LEU 79 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3d5qB1 GLU 80 H -0.00 0.59 0.06 -0.55 8.60 8.70 3d5qB1 GLU 80 HA -0.01 0.00 0.42 -0.75 4.29 3.94 3d5qB1 GLU 80 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 3d5qB1 GLU 80 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.91 3d5qB1 GLU 80 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3d5qB1 GLU 80 HG3 0.03 0.03 -0.03 -0.04 2.34 2.32 3d5qB1 LEU 81 H -0.14 0.37 -0.49 -0.55 8.37 7.57 3d5qB1 LEU 81 HA -0.11 -0.03 0.25 -0.75 4.35 3.70 3d5qB1 LEU 81 HB2 -0.36 0.08 0.15 -0.04 1.64 1.47 3d5qB1 LEU 81 HB3 -0.22 -0.04 -0.10 -0.04 1.64 1.24 3d5qB1 LEU 81 HG -0.99 -0.00 -0.03 -0.04 1.64 0.58 3d5qB1 LEU 81 HD13 -0.70 -0.05 -0.10 -0.04 0.93 0.04 3d5qB1 LEU 81 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3d5qB1 GLY 82 H -0.07 0.25 -0.35 -0.55 8.43 7.71 3d5qB1 GLY 82 HA2 -0.05 -0.03 0.22 -0.51 4.01 3.64 3d5qB1 GLY 82 HA3 -0.05 0.14 0.89 -0.51 4.01 4.49 3d5qB1 ALA 83 H -0.06 0.49 0.23 -0.55 8.40 8.51 3d5qB1 ALA 83 HA -0.06 0.11 0.48 -0.75 4.34 4.12 3d5qB1 ALA 83 HB3 -0.05 0.00 0.01 -0.04 1.41 1.34 3d5qB1 ALA 84 H -0.17 0.41 -0.18 -0.55 8.40 7.90 3d5qB1 ALA 84 HA -0.17 0.07 0.60 -0.75 4.34 4.09 3d5qB1 ALA 84 HB3 -0.49 0.01 0.05 -0.04 1.41 0.94 3d5qB1 SER 85 H -0.16 0.21 -0.44 -0.55 8.46 7.52 3d5qB1 SER 85 HA -0.09 0.04 0.52 -0.75 4.49 4.20 3d5qB1 SER 85 HB2 -0.02 0.27 -0.23 -0.04 3.95 3.93 3d5qB1 SER 85 HB3 -0.01 -0.12 -0.17 -0.04 3.93 3.59 3d5qB1 ALA 86 H -0.28 0.20 0.09 -0.55 8.40 7.87 3d5qB1 ALA 86 HA 0.01 0.32 0.73 -0.75 4.34 4.64 3d5qB1 ALA 86 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 3d5qB1 HIS 87 H 0.15 0.66 0.40 -0.55 8.41 9.08 3d5qB1 HIS 87 HA 0.04 0.15 0.78 -0.75 4.63 4.84 3d5qB1 HIS 87 HB2 -0.03 -0.01 0.01 -0.04 3.26 3.19 3d5qB1 HIS 87 HB3 -0.12 -0.02 0.20 -0.04 3.20 3.22 3d5qB1 HIS 87 HD2 0.02 0.07 -0.14 -0.04 6.97 6.87 3d5qB1 HIS 87 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 3d5qB1 TYR 88 H -0.19 0.24 0.22 -0.55 8.29 8.01 3d5qB1 TYR 88 HA 0.16 0.48 0.76 -0.75 4.56 5.20 3d5qB1 TYR 88 HB2 0.10 -0.13 -0.12 -0.04 3.06 2.87 3d5qB1 TYR 88 HB3 0.09 0.07 -0.15 -0.04 2.98 2.95 3d5qB1 TYR 88 HD2 0.08 -0.01 -0.29 -0.04 7.15 6.89 3d5qB1 TYR 88 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 3d5qB1 ILE 89 H 0.37 0.42 0.16 -0.55 8.25 8.65 3d5qB1 ILE 89 HA 0.14 0.09 0.62 -0.75 4.18 4.28 3d5qB1 ILE 89 HB 0.51 -0.02 0.08 -0.04 1.89 2.42 3d5qB1 ILE 89 HG12 -0.02 0.08 0.01 -0.04 1.49 1.52 3d5qB1 ILE 89 HG13 0.05 -0.03 -0.60 -0.04 1.21 0.58 3d5qB1 ILE 89 HG23 0.30 0.01 -0.09 -0.04 0.93 1.11 3d5qB1 ILE 89 HD13 -0.14 0.01 -0.15 -0.04 0.88 0.57 3d5qB1 ALA 90 H 0.29 0.14 0.10 -0.55 8.40 8.39 3d5qB1 ALA 90 HA 0.14 0.09 0.67 -0.75 4.34 4.49 3d5qB1 ALA 90 HB3 0.09 0.03 0.05 -0.04 1.41 1.53 3d5qB1 GLY 91 H -0.14 0.72 0.41 -0.55 8.43 8.87 3d5qB1 GLY 91 HA2 -0.51 -0.01 0.37 -0.51 4.01 3.35 3d5qB1 GLY 91 HA3 -1.79 0.16 0.47 -0.51 4.01 2.34 3d5qB1 THR 92 H -0.45 0.19 0.16 -0.55 8.28 7.63 3d5qB1 THR 92 HA -0.18 0.10 0.79 -0.75 4.39 4.34 3d5qB1 THR 92 HB -0.12 0.05 0.10 -0.04 4.32 4.31 3d5qB1 THR 92 HG23 -0.13 0.02 0.12 -0.04 1.22 1.19 3d5qB1 MET 93 H -0.12 0.17 0.10 -0.55 8.47 8.08 3d5qB1 MET 93 HA 0.07 0.17 0.47 -0.75 4.52 4.48 3d5qB1 MET 93 HB2 -0.15 -0.03 0.04 -0.04 2.15 1.97 3d5qB1 MET 93 HB3 0.01 0.10 0.12 -0.04 2.03 2.22 3d5qB1 MET 93 HG2 -0.35 -0.05 -0.03 -0.04 2.63 2.16 3d5qB1 MET 93 HG3 -1.32 0.02 -0.02 -0.04 2.56 1.21 3d5qB1 MET 93 HE3 -0.36 0.02 -0.09 -0.04 2.10 1.64 3d5qB1 GLU 94 H -0.03 -0.03 -0.65 -0.55 8.60 7.34 3d5qB1 GLU 94 HA 0.04 0.15 0.57 -0.75 4.29 4.29 3d5qB1 GLU 94 HB2 -0.01 -0.03 -0.01 -0.04 2.09 1.99 3d5qB1 GLU 94 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 3d5qB1 GLU 94 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 3d5qB1 GLU 94 HG3 0.02 -0.09 -0.04 -0.04 2.34 2.19 3d5qB1 ASP 95 H 0.03 0.35 -0.29 -0.55 8.40 7.95 3d5qB1 ASP 95 HA 0.04 0.18 0.81 -0.75 4.63 4.91 3d5qB1 ASP 95 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 3d5qB1 ASP 95 HB3 0.03 0.14 0.23 -0.04 2.70 3.06 3d5qB1 MET 96 H 0.05 0.29 0.10 -0.55 8.47 8.37 3d5qB1 MET 96 HA 0.06 0.07 0.22 -0.75 4.52 4.12 3d5qB1 MET 96 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 3d5qB1 MET 96 HB3 0.02 0.08 0.03 -0.04 2.03 2.11 3d5qB1 MET 96 HG2 0.03 0.01 0.04 -0.04 2.63 2.67 3d5qB1 MET 96 HG3 0.02 0.06 0.00 -0.04 2.56 2.60 3d5qB1 MET 96 HE3 0.04 0.02 -0.18 -0.04 2.10 1.94 3d5qB1 THR 97 H 0.07 0.04 -0.29 -0.55 8.28 7.54 3d5qB1 THR 97 HA 0.04 0.16 0.40 -0.75 4.39 4.24 3d5qB1 THR 97 HB 0.08 -0.09 0.07 -0.04 4.32 4.34 3d5qB1 THR 97 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 3d5qB1 PHE 98 H 0.21 0.07 -0.17 -0.55 8.34 7.90 3d5qB1 PHE 98 HA 0.04 0.05 0.34 -0.75 4.62 4.30 3d5qB1 PHE 98 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 3d5qB1 PHE 98 HB3 -0.00 0.20 0.17 -0.04 3.06 3.39 3d5qB1 PHE 98 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.07 3d5qB1 PHE 98 HE2 -0.09 0.05 -0.26 -0.04 7.38 7.04 3d5qB1 PHE 98 HZ -0.07 0.12 -0.38 -0.04 7.32 6.95 3d5qB1 ALA 99 H 0.19 0.47 -0.12 -0.55 8.40 8.39 3d5qB1 ALA 99 HA -0.22 -0.03 0.22 -0.75 4.34 3.56 3d5qB1 ALA 99 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 3d5qB1 GLU 100 H -0.01 0.35 -0.63 -0.55 8.60 7.76 3d5qB1 GLU 100 HA -0.00 0.05 0.31 -0.75 4.29 3.90 3d5qB1 GLU 100 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 3d5qB1 GLU 100 HB3 0.00 0.12 0.18 -0.04 1.99 2.26 3d5qB1 GLU 100 HG2 -0.01 -0.00 -0.25 -0.04 2.34 2.03 3d5qB1 GLU 100 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.30 3d5qB1 GLN 101 H -0.05 0.54 0.11 -0.55 8.47 8.53 3d5qB1 GLN 101 HA -0.05 0.05 0.50 -0.75 4.36 4.10 3d5qB1 GLN 101 HB2 -0.04 -0.03 0.16 -0.04 2.15 2.20 3d5qB1 GLN 101 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.89 3d5qB1 GLN 101 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 3d5qB1 GLN 101 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 3d5qB1 GLN 101 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.89 3d5qB1 GLN 101 HE22 0.02 0.04 -0.03 -0.04 7.69 7.67 3d5qB1 PHE 102 H -0.28 0.69 -0.07 -0.55 8.34 8.13 3d5qB1 PHE 102 HA -0.27 -0.03 0.29 -0.75 4.62 3.85 3d5qB1 PHE 102 HB2 -1.07 -0.07 -0.05 -0.04 3.15 1.91 3d5qB1 PHE 102 HB3 -0.43 0.27 0.06 -0.04 3.06 2.92 3d5qB1 PHE 102 HD2 -0.12 0.02 -0.10 -0.04 7.28 7.04 3d5qB1 PHE 102 HE2 0.01 0.03 -0.16 -0.04 7.38 7.22 3d5qB1 PHE 102 HZ 0.01 0.13 -0.23 -0.04 7.32 7.20 3d5qB1 VAL 103 H 0.03 0.40 -0.21 -0.55 8.24 7.92 3d5qB1 VAL 103 HA -0.32 -0.02 0.29 -0.75 4.13 3.32 3d5qB1 VAL 103 HB -0.03 0.13 0.03 -0.04 2.12 2.21 3d5qB1 VAL 103 HG13 -0.04 -0.01 -0.34 -0.04 0.97 0.53 3d5qB1 VAL 103 HG23 0.11 0.06 0.05 -0.04 0.95 1.13 3d5qB1 ALA 104 H -0.11 0.38 -0.21 -0.55 8.40 7.92 3d5qB1 ALA 104 HA -0.09 0.03 0.42 -0.75 4.34 3.95 3d5qB1 ALA 104 HB3 -0.07 0.03 0.14 -0.04 1.41 1.47 3d5qB1 GLN 105 H -0.18 0.61 -0.11 -0.55 8.47 8.25 3d5qB1 GLN 105 HA -0.13 -0.00 0.31 -0.75 4.36 3.78 3d5qB1 GLN 105 HB2 -0.21 0.10 0.10 -0.04 2.15 2.10 3d5qB1 GLN 105 HB3 -0.15 -0.05 -0.07 -0.04 2.02 1.71 3d5qB1 GLN 105 HG2 -0.08 -0.01 -0.02 -0.04 2.40 2.25 3d5qB1 GLN 105 HG3 -0.08 0.04 -0.12 -0.04 2.39 2.20 3d5qB1 GLN 105 HE21 0.06 -0.05 -0.06 -0.04 6.97 6.88 3d5qB1 GLN 105 HE22 -0.00 -0.03 -0.12 -0.04 7.69 7.50 3d5qB1 ALA 106 H -0.44 0.82 -0.05 -0.55 8.40 8.19 3d5qB1 ALA 106 HA -0.28 -0.01 0.37 -0.75 4.34 3.67 3d5qB1 ALA 106 HB3 -0.57 -0.01 -0.03 -0.04 1.41 0.77 3d5qB1 GLY 107 H -0.20 0.68 -0.19 -0.55 8.43 8.17 3d5qB1 GLY 107 HA2 -0.11 0.10 0.36 -0.51 4.01 3.85 3d5qB1 GLY 107 HA3 -0.11 0.06 0.28 -0.51 4.01 3.73 3d5qB1 LYS 108 H -0.12 0.62 -0.11 -0.55 8.42 8.25 3d5qB1 LYS 108 HA -0.08 -0.02 0.42 -0.75 4.32 3.88 3d5qB1 LYS 108 HB2 -0.09 0.00 0.13 -0.04 1.87 1.88 3d5qB1 LYS 108 HB3 -0.12 0.21 0.20 -0.04 1.79 2.03 3d5qB1 LYS 108 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.19 3d5qB1 LYS 108 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.35 3d5qB1 LYS 108 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.53 3d5qB1 LYS 108 HD3 -0.09 0.00 0.01 -0.04 1.68 1.56 3d5qB1 LYS 108 HE2 -0.06 -0.06 -0.02 -0.04 2.99 2.80 3d5qB1 LYS 108 HE3 -0.08 0.04 -0.07 -0.04 2.99 2.84 3d5qB1 LEU 109 H -0.16 0.41 -0.32 -0.55 8.37 7.75 3d5qB1 LEU 109 HA -0.15 0.01 0.29 -0.75 4.35 3.74 3d5qB1 LEU 109 HB2 -0.22 0.09 0.05 -0.04 1.64 1.52 3d5qB1 LEU 109 HB3 -0.43 -0.07 0.05 -0.04 1.64 1.15 3d5qB1 LEU 109 HG -0.23 0.03 0.02 -0.04 1.64 1.41 3d5qB1 LEU 109 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.44 3d5qB1 LEU 109 HD23 -0.58 -0.03 -0.00 -0.04 0.89 0.24 3d5qB1 MET 110 H -0.10 0.34 -0.43 -0.55 8.47 7.74 3d5qB1 MET 110 HA -0.08 0.16 0.92 -0.75 4.52 4.75 3d5qB1 MET 110 HB2 -0.09 0.17 -0.00 -0.04 2.15 2.19 3d5qB1 MET 110 HB3 -0.15 -0.05 0.03 -0.04 2.03 1.82 3d5qB1 MET 110 HG2 0.08 -0.00 -0.25 -0.04 2.63 2.41 3d5qB1 MET 110 HG3 -0.02 0.00 -0.37 -0.04 2.56 2.13 3d5qB1 MET 110 HE3 -0.05 0.06 -0.29 -0.04 2.10 1.77 3d5qB1 GLY 111 H -0.09 0.32 0.02 -0.55 8.43 8.15 3d5qB1 GLY 111 HA2 -0.07 -0.04 0.34 -0.51 4.01 3.73 3d5qB1 GLY 111 HA3 -0.08 0.00 0.48 -0.51 4.01 3.91 3d5qB1 GLY 112 H -0.08 0.24 0.02 -0.55 8.43 8.06 3d5qB1 GLY 112 HA2 -0.06 -0.06 0.25 -0.51 4.01 3.63 3d5qB1 GLY 112 HA3 -0.06 0.26 0.87 -0.51 4.01 4.56 3d5qB1 LEU 113 H -0.04 0.28 0.04 -0.55 8.37 8.10 3d5qB1 LEU 113 HA -0.04 0.17 0.72 -0.75 4.35 4.45 3d5qB1 LEU 113 HB2 -0.05 0.06 -0.40 -0.04 1.64 1.21 3d5qB1 LEU 113 HB3 -0.03 -0.09 -0.11 -0.04 1.64 1.37 3d5qB1 LEU 113 HG -0.01 -0.04 -0.18 -0.04 1.64 1.37 3d5qB1 LEU 113 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.76 3d5qB1 LEU 113 HD23 -0.01 -0.03 -0.20 -0.04 0.89 0.61 3d5qB1 ASP 114 H -0.01 0.60 0.33 -0.55 8.40 8.78 3d5qB1 ASP 114 HA -0.01 0.21 0.91 -0.75 4.63 4.99 3d5qB1 ASP 114 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 3d5qB1 ASP 114 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 3d5qB1 MET 115 H 0.00 0.30 0.26 -0.55 8.47 8.49 3d5qB1 MET 115 HA 0.00 0.35 0.84 -0.75 4.52 4.95 3d5qB1 MET 115 HB2 0.01 0.16 -0.21 -0.04 2.15 2.07 3d5qB1 MET 115 HB3 0.02 -0.05 -0.08 -0.04 2.03 1.87 3d5qB1 MET 115 HG2 -0.00 -0.09 -0.49 -0.04 2.63 2.00 3d5qB1 MET 115 HG3 -0.01 0.07 -0.15 -0.04 2.56 2.43 3d5qB1 MET 115 HE3 0.02 0.03 -0.20 -0.04 2.10 1.90 3d5qB1 LEU 116 H -0.00 0.65 0.32 -0.55 8.37 8.80 3d5qB1 LEU 116 HA 0.01 0.08 0.88 -0.75 4.35 4.56 3d5qB1 LEU 116 HB2 0.01 0.03 -0.04 -0.04 1.64 1.60 3d5qB1 LEU 116 HB3 -0.00 0.01 0.22 -0.04 1.64 1.83 3d5qB1 LEU 116 HG -0.04 -0.07 -0.26 -0.04 1.64 1.24 3d5qB1 LEU 116 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 3d5qB1 LEU 116 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 3d5qB1 ILE 117 H 0.00 0.60 0.13 -0.55 8.25 8.43 3d5qB1 ILE 117 HA -0.08 0.27 1.16 -0.75 4.18 4.78 3d5qB1 ILE 117 HB -0.01 -0.05 0.29 -0.04 1.89 2.07 3d5qB1 ILE 117 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.27 3d5qB1 ILE 117 HG13 -0.01 0.03 -0.29 -0.04 1.21 0.90 3d5qB1 ILE 117 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.60 3d5qB1 ILE 117 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 3d5qB1 LEU 118 H -0.21 1.00 0.35 -0.55 8.37 8.96 3d5qB1 LEU 118 HA -0.38 -0.09 0.71 -0.75 4.35 3.84 3d5qB1 LEU 118 HB2 -0.59 0.07 0.32 -0.04 1.64 1.40 3d5qB1 LEU 118 HB3 -1.77 -0.05 0.06 -0.04 1.64 -0.16 3d5qB1 LEU 118 HG -0.24 0.12 -0.09 -0.04 1.64 1.38 3d5qB1 LEU 118 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 3d5qB1 LEU 118 HD23 -0.22 -0.02 -0.17 -0.04 0.89 0.44 3d5qB1 ASN 119 H -0.24 -0.14 0.20 -0.55 8.53 7.79 3d5qB1 ASN 119 HA -0.01 0.19 0.87 -0.75 4.76 5.06 3d5qB1 ASN 119 HB2 -0.05 0.06 -0.42 -0.04 2.88 2.43 3d5qB1 ASN 119 HB3 -0.02 0.16 -0.09 -0.04 2.79 2.80 3d5qB1 ASN 119 HD21 0.02 -0.22 -0.06 -0.04 7.03 6.74 3d5qB1 ASN 119 HD22 0.05 0.10 -0.13 -0.04 7.74 7.72 3d5qB1 HIS 120 H 0.06 -0.11 0.02 -0.55 8.41 7.84 3d5qB1 HIS 120 HA 0.07 0.01 0.37 -0.75 4.63 4.33 3d5qB1 HIS 120 HB2 0.07 -0.02 0.07 -0.04 3.26 3.35 3d5qB1 HIS 120 HB3 0.04 -0.16 0.17 -0.04 3.20 3.20 3d5qB1 HIS 120 HD2 0.13 -0.06 -0.34 -0.04 6.97 6.66 3d5qB1 HIS 120 HE1 0.05 0.08 -0.09 -0.04 7.75 7.75 3d5qB1 ILE 121 H 0.17 0.16 0.23 -0.55 8.25 8.26 3d5qB1 ILE 121 HA 0.11 0.18 0.49 -0.75 4.18 4.21 3d5qB1 ILE 121 HB 0.17 0.01 0.04 -0.04 1.89 2.06 3d5qB1 ILE 121 HG12 0.11 -0.09 -0.01 -0.04 1.49 1.46 3d5qB1 ILE 121 HG13 0.11 -0.00 -0.37 -0.04 1.21 0.90 3d5qB1 ILE 121 HG23 0.12 0.06 -0.14 -0.04 0.93 0.92 3d5qB1 ILE 121 HD13 0.14 -0.00 -0.08 -0.04 0.88 0.90 3d5qB1 THR 122 H 0.12 0.14 0.04 -0.55 8.28 8.03 3d5qB1 THR 122 HA 0.09 0.01 0.58 -0.75 4.39 4.32 3d5qB1 THR 122 HB 0.10 -0.02 0.02 -0.04 4.32 4.38 3d5qB1 THR 122 HG23 0.14 0.01 -0.14 -0.04 1.22 1.19 3d5qB1 ASN 123 H 0.06 0.05 0.16 -0.55 8.53 8.25 3d5qB1 ASN 123 HA 0.04 0.04 0.50 -0.75 4.76 4.59 3d5qB1 ASN 123 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 3d5qB1 ASN 123 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 3d5qB1 ASN 123 HD21 0.01 -0.03 0.05 -0.04 7.03 7.01 3d5qB1 ASN 123 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 3d5qB1 THR 124 H 0.01 0.29 0.26 -0.55 8.28 8.29 3d5qB1 THR 124 HA 0.00 0.11 0.72 -0.75 4.39 4.47 3d5qB1 THR 124 HB 0.25 0.08 -0.29 -0.04 4.32 4.32 3d5qB1 THR 124 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 3d5qB1 SER 125 H -0.04 0.22 0.16 -0.55 8.46 8.26 3d5qB1 SER 125 HA -0.03 0.15 0.87 -0.75 4.49 4.72 3d5qB1 SER 125 HB2 -0.03 0.12 0.02 -0.04 3.95 4.01 3d5qB1 SER 125 HB3 -0.04 -0.01 -0.23 -0.04 3.93 3.62 3d5qB1 LEU 126 H -0.02 0.19 0.15 -0.55 8.37 8.14 3d5qB1 LEU 126 HA 0.02 0.15 0.49 -0.75 4.35 4.26 3d5qB1 LEU 126 HB2 -0.00 0.06 0.21 -0.04 1.64 1.86 3d5qB1 LEU 126 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 3d5qB1 LEU 126 HG -0.01 -0.06 0.10 -0.04 1.64 1.62 3d5qB1 LEU 126 HD13 0.01 0.04 0.04 -0.04 0.93 0.97 3d5qB1 LEU 126 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3d5qB1 ASN 127 H 0.03 0.48 0.47 -0.55 8.53 8.97 3d5qB1 ASN 127 HA -0.03 0.10 0.69 -0.75 4.76 4.76 3d5qB1 ASN 127 HB2 -0.02 0.04 -0.01 -0.04 2.88 2.85 3d5qB1 ASN 127 HB3 -0.08 0.12 0.03 -0.04 2.79 2.82 3d5qB1 ASN 127 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.92 3d5qB1 ASN 127 HD22 -0.07 -0.10 -0.01 -0.04 7.74 7.52 3d5qB1 LEU 128 H -0.10 0.18 0.18 -0.55 8.37 8.08 3d5qB1 LEU 128 HA -0.02 -0.04 0.72 -0.75 4.35 4.26 3d5qB1 LEU 128 HB2 -0.34 0.01 0.03 -0.04 1.64 1.30 3d5qB1 LEU 128 HB3 -0.05 0.08 0.12 -0.04 1.64 1.75 3d5qB1 LEU 128 HG -0.04 -0.02 0.12 -0.04 1.64 1.66 3d5qB1 LEU 128 HD13 0.07 0.02 0.03 -0.04 0.93 1.02 3d5qB1 LEU 128 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 3d5qB1 PHE 129 H 0.12 0.08 0.21 -0.55 8.34 8.20 3d5qB1 PHE 129 HA -0.07 0.07 0.75 -0.75 4.62 4.61 3d5qB1 PHE 129 HB2 0.00 -0.09 0.10 -0.04 3.15 3.12 3d5qB1 PHE 129 HB3 -0.00 0.06 0.13 -0.04 3.06 3.21 3d5qB1 PHE 129 HD2 0.04 0.04 -0.12 -0.04 7.28 7.20 3d5qB1 PHE 129 HE2 0.03 0.09 -0.19 -0.04 7.38 7.26 3d5qB1 PHE 129 HZ 0.01 0.04 -0.22 -0.04 7.32 7.11 3d5qB1 HIS 130 H -0.96 -0.11 0.14 -0.55 8.41 6.94 3d5qB1 HIS 130 HA -0.23 0.28 0.93 -0.75 4.63 4.87 3d5qB1 HIS 130 HB2 -0.23 -0.13 0.12 -0.04 3.26 2.98 3d5qB1 HIS 130 HB3 -0.17 0.07 -0.02 -0.04 3.20 3.03 3d5qB1 HIS 130 HD2 -0.05 0.17 0.00 -0.04 6.97 7.05 3d5qB1 HIS 130 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 3d5qB1 ASP 131 H -0.37 0.01 0.19 -0.55 8.40 7.68 3d5qB1 ASP 131 HA -0.21 0.18 0.53 -0.75 4.63 4.38 3d5qB1 ASP 131 HB2 -0.05 0.02 0.23 -0.04 2.71 2.87 3d5qB1 ASP 131 HB3 -0.08 0.19 -0.14 -0.04 2.70 2.63 3d5qB1 ASP 132 H -0.50 0.04 0.11 -0.55 8.40 7.51 3d5qB1 ASP 132 HA 0.04 0.23 0.67 -0.75 4.63 4.82 3d5qB1 ASP 132 HB2 -0.03 0.07 0.17 -0.04 2.71 2.88 3d5qB1 ASP 132 HB3 0.15 -0.01 0.28 -0.04 2.70 3.08 3d5qB1 ILE 133 H 0.02 0.54 0.02 -0.55 8.25 8.28 3d5qB1 ILE 133 HA 0.15 0.06 0.25 -0.75 4.18 3.88 3d5qB1 ILE 133 HB -0.18 0.04 0.06 -0.04 1.89 1.77 3d5qB1 ILE 133 HG12 0.13 -0.04 -0.07 -0.04 1.49 1.47 3d5qB1 ILE 133 HG13 0.01 0.15 0.02 -0.04 1.21 1.35 3d5qB1 ILE 133 HG23 -0.03 0.02 0.01 -0.04 0.93 0.89 3d5qB1 ILE 133 HD13 -0.00 0.03 0.02 -0.04 0.88 0.89 3d5qB1 HIS 134 H 0.04 0.10 -0.30 -0.55 8.41 7.70 3d5qB1 HIS 134 HA 0.06 0.14 0.42 -0.75 4.63 4.50 3d5qB1 HIS 134 HB2 0.07 -0.03 0.07 -0.04 3.26 3.33 3d5qB1 HIS 134 HB3 0.06 0.05 -0.00 -0.04 3.20 3.27 3d5qB1 HIS 134 HD2 0.03 0.01 0.05 -0.04 6.97 7.01 3d5qB1 HIS 134 HE1 0.03 0.06 0.00 -0.04 7.75 7.79 3d5qB1 HIS 135 H 0.28 0.18 -0.14 -0.55 8.41 8.19 3d5qB1 HIS 135 HA 0.10 0.07 0.38 -0.75 4.63 4.43 3d5qB1 HIS 135 HB2 0.09 0.01 0.15 -0.04 3.26 3.48 3d5qB1 HIS 135 HB3 0.14 0.12 0.21 -0.04 3.20 3.63 3d5qB1 HIS 135 HD2 0.13 -0.03 -0.00 -0.04 6.97 7.03 3d5qB1 HIS 135 HE1 0.07 0.10 -0.03 -0.04 7.75 7.85 3d5qB1 VAL 136 H 0.14 0.33 -0.23 -0.55 8.24 7.93 3d5qB1 VAL 136 HA -0.15 -0.02 0.35 -0.75 4.13 3.55 3d5qB1 VAL 136 HB 0.03 0.17 0.09 -0.04 2.12 2.37 3d5qB1 VAL 136 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 3d5qB1 VAL 136 HG23 0.05 0.02 -0.01 -0.04 0.95 0.96 3d5qB1 ARG 137 H 0.05 0.51 -0.08 -0.55 8.46 8.38 3d5qB1 ARG 137 HA 0.02 0.08 0.63 -0.75 4.34 4.31 3d5qB1 ARG 137 HB2 0.03 0.05 0.13 -0.04 1.90 2.08 3d5qB1 ARG 137 HB3 0.09 0.00 0.15 -0.04 1.80 2.00 3d5qB1 ARG 137 HG2 0.05 -0.05 -0.08 -0.04 1.67 1.55 3d5qB1 ARG 137 HG3 0.03 0.01 0.07 -0.04 1.67 1.75 3d5qB1 ARG 137 HD2 0.08 -0.02 -0.00 -0.04 3.22 3.24 3d5qB1 ARG 137 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 3d5qB1 LYS 138 H 0.08 0.77 -0.01 -0.55 8.42 8.72 3d5qB1 LYS 138 HA 0.06 0.02 0.46 -0.75 4.32 4.11 3d5qB1 LYS 138 HB2 0.11 0.09 0.15 -0.04 1.87 2.18 3d5qB1 LYS 138 HB3 0.13 0.07 0.14 -0.04 1.79 2.09 3d5qB1 LYS 138 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.39 3d5qB1 LYS 138 HG3 0.06 -0.00 0.08 -0.04 1.46 1.56 3d5qB1 LYS 138 HD2 0.10 0.03 0.00 -0.04 1.69 1.78 3d5qB1 LYS 138 HD3 0.09 -0.02 0.01 -0.04 1.68 1.71 3d5qB1 LYS 138 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 3d5qB1 LYS 138 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 3d5qB1 SER 139 H -0.03 0.67 -0.09 -0.55 8.46 8.45 3d5qB1 SER 139 HA 0.02 -0.08 0.47 -0.75 4.49 4.14 3d5qB1 SER 139 HB2 -0.10 0.13 0.04 -0.04 3.95 3.97 3d5qB1 SER 139 HB3 -0.05 -0.01 -0.05 -0.04 3.93 3.78 3d5qB1 MET 140 H -0.01 0.48 -0.14 -0.55 8.47 8.25 3d5qB1 MET 140 HA 0.05 0.05 0.46 -0.75 4.52 4.33 3d5qB1 MET 140 HB2 0.03 0.08 0.16 -0.04 2.15 2.38 3d5qB1 MET 140 HB3 0.09 -0.02 0.07 -0.04 2.03 2.12 3d5qB1 MET 140 HG2 -0.05 0.14 0.12 -0.04 2.63 2.80 3d5qB1 MET 140 HG3 -0.04 -0.01 0.02 -0.04 2.56 2.49 3d5qB1 MET 140 HE3 -0.11 0.00 0.07 -0.04 2.10 2.01 3d5qB1 GLU 141 H 0.04 0.58 -0.21 -0.55 8.60 8.46 3d5qB1 GLU 141 HA 0.04 0.00 0.47 -0.75 4.29 4.04 3d5qB1 GLU 141 HB2 0.05 0.05 0.28 -0.04 2.09 2.43 3d5qB1 GLU 141 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3d5qB1 GLU 141 HG2 0.04 0.05 0.07 -0.04 2.34 2.47 3d5qB1 GLU 141 HG3 0.04 -0.06 0.01 -0.04 2.34 2.30 3d5qB1 VAL 142 H 0.05 0.82 0.07 -0.55 8.24 8.63 3d5qB1 VAL 142 HA 0.11 0.15 0.30 -0.75 4.13 3.94 3d5qB1 VAL 142 HB 0.08 0.05 0.10 -0.04 2.12 2.31 3d5qB1 VAL 142 HG13 0.18 -0.03 -0.30 -0.04 0.97 0.78 3d5qB1 VAL 142 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3d5qB1 ASN 143 H -0.01 0.58 0.11 -0.55 8.53 8.66 3d5qB1 ASN 143 HA -0.31 0.17 0.54 -0.75 4.76 4.40 3d5qB1 ASN 143 HB2 -0.11 0.09 0.03 -0.04 2.88 2.86 3d5qB1 ASN 143 HB3 -0.22 0.06 0.11 -0.04 2.79 2.70 3d5qB1 ASN 143 HD21 0.13 -0.06 0.03 -0.04 7.03 7.09 3d5qB1 ASN 143 HD22 -0.02 0.09 0.03 -0.04 7.74 7.80 3d5qB1 PHE 144 H -0.01 0.16 -0.38 -0.55 8.34 7.56 3d5qB1 PHE 144 HA -0.27 0.23 0.98 -0.75 4.62 4.80 3d5qB1 PHE 144 HB2 -0.13 0.08 0.01 -0.04 3.15 3.07 3d5qB1 PHE 144 HB3 -0.10 0.10 0.26 -0.04 3.06 3.27 3d5qB1 PHE 144 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 3d5qB1 PHE 144 HE2 -0.08 0.00 -0.08 -0.04 7.38 7.18 3d5qB1 PHE 144 HZ -0.23 0.02 -0.06 -0.04 7.32 7.01 3d5qB1 LEU 145 H -0.01 0.77 0.29 -0.55 8.37 8.87 3d5qB1 LEU 145 HA -0.68 0.03 0.32 -0.75 4.35 3.27 3d5qB1 LEU 145 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 3d5qB1 LEU 145 HB3 -0.04 0.00 0.20 -0.04 1.64 1.75 3d5qB1 LEU 145 HG -0.15 -0.06 0.02 -0.04 1.64 1.40 3d5qB1 LEU 145 HD13 -0.14 0.00 0.01 -0.04 0.93 0.76 3d5qB1 LEU 145 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 3d5qB1 SER 146 H 0.01 0.60 -0.05 -0.55 8.46 8.48 3d5qB1 SER 146 HA 0.05 -0.03 0.47 -0.75 4.49 4.22 3d5qB1 SER 146 HB2 0.16 -0.14 0.06 -0.04 3.95 3.99 3d5qB1 SER 146 HB3 0.12 0.17 0.14 -0.04 3.93 4.32 3d5qB1 TYR 147 H 0.25 0.23 -0.42 -0.55 8.29 7.80 3d5qB1 TYR 147 HA 0.05 -0.05 0.32 -0.75 4.56 4.13 3d5qB1 TYR 147 HB2 0.01 0.30 0.10 -0.04 3.06 3.43 3d5qB1 TYR 147 HB3 0.13 -0.01 -0.04 -0.04 2.98 3.02 3d5qB1 TYR 147 HD2 -0.10 -0.09 -0.05 -0.04 7.15 6.87 3d5qB1 TYR 147 HE2 -0.82 -0.03 -0.02 -0.04 6.85 5.93 3d5qB1 VAL 148 H -0.16 0.38 -0.34 -0.55 8.24 7.58 3d5qB1 VAL 148 HA -0.03 0.05 0.36 -0.75 4.13 3.75 3d5qB1 VAL 148 HB -0.43 0.11 0.14 -0.04 2.12 1.91 3d5qB1 VAL 148 HG13 -0.31 -0.01 -0.10 -0.04 0.97 0.52 3d5qB1 VAL 148 HG23 -1.21 0.03 -0.04 -0.04 0.95 -0.32 3d5qB1 VAL 149 H -0.05 0.47 -0.02 -0.55 8.24 8.09 3d5qB1 VAL 149 HA -0.01 0.04 0.42 -0.75 4.13 3.82 3d5qB1 VAL 149 HB 0.02 -0.00 0.13 -0.04 2.12 2.24 3d5qB1 VAL 149 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 3d5qB1 VAL 149 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 3d5qB1 LEU 150 H 0.06 0.73 -0.05 -0.55 8.37 8.58 3d5qB1 LEU 150 HA 0.06 0.02 0.32 -0.75 4.35 4.00 3d5qB1 LEU 150 HB2 0.06 0.13 0.07 -0.04 1.64 1.87 3d5qB1 LEU 150 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.56 3d5qB1 LEU 150 HG 0.07 -0.01 -0.02 -0.04 1.64 1.65 3d5qB1 LEU 150 HD13 0.13 -0.04 -0.15 -0.04 0.93 0.83 3d5qB1 LEU 150 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 3d5qB1 THR 151 H 0.11 0.59 -0.28 -0.55 8.28 8.14 3d5qB1 THR 151 HA 0.11 -0.02 0.30 -0.75 4.39 4.02 3d5qB1 THR 151 HB 0.20 0.07 0.18 -0.04 4.32 4.73 3d5qB1 THR 151 HG23 0.26 -0.01 -0.18 -0.04 1.22 1.26 3d5qB1 VAL 152 H 0.07 0.72 0.01 -0.55 8.24 8.49 3d5qB1 VAL 152 HA 0.07 -0.01 0.38 -0.75 4.13 3.83 3d5qB1 VAL 152 HB 0.03 0.07 0.15 -0.04 2.12 2.33 3d5qB1 VAL 152 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 3d5qB1 VAL 152 HG23 0.04 0.03 0.04 -0.04 0.95 1.03 3d5qB1 ALA 153 H 0.03 0.52 -0.29 -0.55 8.40 8.12 3d5qB1 ALA 153 HA 0.01 0.01 0.43 -0.75 4.34 4.03 3d5qB1 ALA 153 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3d5qB1 ALA 154 H 0.04 0.49 -0.12 -0.55 8.40 8.26 3d5qB1 ALA 154 HA -0.01 0.05 0.64 -0.75 4.34 4.27 3d5qB1 ALA 154 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 3d5qB1 LEU 155 H 0.04 0.61 -0.05 -0.55 8.37 8.43 3d5qB1 LEU 155 HA -0.00 -0.04 0.19 -0.75 4.35 3.74 3d5qB1 LEU 155 HB2 0.07 0.06 0.07 -0.04 1.64 1.79 3d5qB1 LEU 155 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 3d5qB1 LEU 155 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 3d5qB1 LEU 155 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3d5qB1 LEU 155 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3d5qB1 PRO 156 HA -0.02 0.04 0.25 -0.51 4.44 4.20 3d5qB1 PRO 156 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 3d5qB1 PRO 156 HB3 -0.02 -0.02 0.05 -0.04 2.02 2.00 3d5qB1 PRO 156 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 3d5qB1 PRO 156 HG3 -0.00 -0.02 0.01 -0.04 2.03 1.98 3d5qB1 PRO 156 HD2 -0.01 0.26 -0.56 -0.04 3.68 3.34 3d5qB1 PRO 156 HD3 0.01 0.28 -0.14 -0.04 3.65 3.75 3d5qB1 MET 157 H -0.02 0.42 -0.18 -0.55 8.47 8.14 3d5qB1 MET 157 HA -0.03 0.08 0.70 -0.75 4.52 4.51 3d5qB1 MET 157 HB2 -0.03 0.05 0.15 -0.04 2.15 2.29 3d5qB1 MET 157 HB3 -0.04 -0.06 0.01 -0.04 2.03 1.90 3d5qB1 MET 157 HG2 -0.04 0.01 0.01 -0.04 2.63 2.57 3d5qB1 MET 157 HG3 -0.04 0.01 -0.02 -0.04 2.56 2.47 3d5qB1 MET 157 HE3 -0.06 0.04 -0.06 -0.04 2.10 1.98 3d5qB1 LEU 158 H -0.02 0.33 -0.02 -0.55 8.37 8.11 3d5qB1 LEU 158 HA -0.02 0.15 0.40 -0.75 4.35 4.12 3d5qB1 LEU 158 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.50 3d5qB1 LEU 158 HB3 -0.02 0.02 -0.23 -0.04 1.64 1.36 3d5qB1 LEU 158 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 3d5qB1 LEU 158 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.60 3d5qB1 LEU 158 HD23 -0.01 0.05 -0.38 -0.04 0.89 0.51 3d5qB1 LYS 159 H -0.05 0.83 -0.29 -0.55 8.42 8.35 3d5qB1 LYS 159 HA -0.08 -0.02 0.28 -0.75 4.32 3.76 3d5qB1 LYS 159 HB2 -0.05 0.14 0.08 -0.04 1.87 2.01 3d5qB1 LYS 159 HB3 -0.05 -0.03 -0.04 -0.04 1.79 1.63 3d5qB1 LYS 159 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 3d5qB1 LYS 159 HG3 -0.12 -0.03 -0.03 -0.04 1.46 1.23 3d5qB1 LYS 159 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 3d5qB1 LYS 159 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 3d5qB1 LYS 159 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.87 3d5qB1 LYS 159 HE3 -0.13 -0.02 -0.07 -0.04 2.99 2.73 3d5qB1 GLN 160 H -0.03 0.43 -0.28 -0.55 8.47 8.03 3d5qB1 GLN 160 HA -0.03 -0.03 0.25 -0.75 4.36 3.79 3d5qB1 GLN 160 HB2 -0.03 0.06 0.13 -0.04 2.15 2.27 3d5qB1 GLN 160 HB3 -0.03 -0.10 0.14 -0.04 2.02 2.00 3d5qB1 GLN 160 HG2 -0.03 -0.10 0.12 -0.04 2.40 2.35 3d5qB1 GLN 160 HG3 -0.03 0.36 0.38 -0.04 2.39 3.06 3d5qB1 GLN 160 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.86 3d5qB1 GLN 160 HE22 -0.02 -0.00 0.06 -0.04 7.69 7.68 3d5qB1 SER 161 H -0.03 0.44 -0.25 -0.55 8.46 8.08 3d5qB1 SER 161 HA -0.02 0.11 0.80 -0.75 4.49 4.62 3d5qB1 SER 161 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 3d5qB1 SER 161 HB3 -0.03 -0.09 -0.03 -0.04 3.93 3.74 3d5qB1 ASN 162 H -0.03 0.39 -0.14 -0.55 8.53 8.21 3d5qB1 ASN 162 HA -0.03 0.13 0.45 -0.75 4.76 4.55 3d5qB1 ASN 162 HB2 -0.01 0.03 0.15 -0.04 2.88 3.00 3d5qB1 ASN 162 HB3 -0.01 0.02 0.30 -0.04 2.79 3.05 3d5qB1 ASN 162 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.88 3d5qB1 ASN 162 HD22 -0.01 0.01 -0.16 -0.04 7.74 7.54 3d5qB1 GLY 163 H -0.02 0.32 -0.10 -0.55 8.43 8.08 3d5qB1 GLY 163 HA2 -0.00 0.13 0.44 -0.51 4.01 4.06 3d5qB1 GLY 163 HA3 -0.01 -0.12 0.40 -0.51 4.01 3.77 3d5qB1 SER 164 H 0.00 0.48 0.32 -0.55 8.46 8.72 3d5qB1 SER 164 HA 0.02 0.20 0.95 -0.75 4.49 4.91 3d5qB1 SER 164 HB2 0.00 -0.13 -0.03 -0.04 3.95 3.75 3d5qB1 SER 164 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.84 3d5qB1 ILE 165 H 0.04 0.80 0.19 -0.55 8.25 8.73 3d5qB1 ILE 165 HA -0.01 0.09 1.11 -0.75 4.18 4.62 3d5qB1 ILE 165 HB 0.09 0.05 0.14 -0.04 1.89 2.13 3d5qB1 ILE 165 HG12 0.05 -0.03 -0.14 -0.04 1.49 1.33 3d5qB1 ILE 165 HG13 0.08 0.10 -0.24 -0.04 1.21 1.11 3d5qB1 ILE 165 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3d5qB1 ILE 165 HD13 0.20 -0.01 -0.09 -0.04 0.88 0.94 3d5qB1 VAL 166 H -0.07 0.69 0.35 -0.55 8.24 8.65 3d5qB1 VAL 166 HA -0.08 0.25 1.01 -0.75 4.13 4.55 3d5qB1 VAL 166 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 3d5qB1 VAL 166 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.63 3d5qB1 VAL 166 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 3d5qB1 VAL 167 H -0.13 0.80 0.37 -0.55 8.24 8.72 3d5qB1 VAL 167 HA -0.24 0.14 1.03 -0.75 4.13 4.30 3d5qB1 VAL 167 HB -0.19 0.02 0.13 -0.04 2.12 2.03 3d5qB1 VAL 167 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 3d5qB1 VAL 167 HG23 -0.79 0.00 -0.16 -0.04 0.95 -0.04 3d5qB1 VAL 168 H -0.01 0.51 0.32 -0.55 8.24 8.51 3d5qB1 VAL 168 HA -0.04 0.08 0.94 -0.75 4.13 4.36 3d5qB1 VAL 168 HB 0.02 0.01 0.29 -0.04 2.12 2.40 3d5qB1 VAL 168 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 3d5qB1 VAL 168 HG23 -0.06 0.06 -0.16 -0.04 0.95 0.75 3d5qB1 SER 169 H -0.02 0.65 0.43 -0.55 8.46 8.97 3d5qB1 SER 169 HA -0.03 0.17 1.02 -0.75 4.49 4.90 3d5qB1 SER 169 HB2 -0.03 0.01 -0.15 -0.04 3.95 3.74 3d5qB1 SER 169 HB3 -0.04 0.10 -0.05 -0.04 3.93 3.91 3d5qB1 SER 170 H -0.05 0.20 0.19 -0.55 8.46 8.25 3d5qB1 SER 170 HA 0.05 0.25 1.04 -0.75 4.49 5.07 3d5qB1 SER 170 HB2 0.17 0.09 -0.05 -0.04 3.95 4.13 3d5qB1 SER 170 HB3 0.03 0.02 -0.02 -0.04 3.93 3.91 3d5qB1 LEU 171 H 0.03 0.56 0.20 -0.55 8.37 8.62 3d5qB1 LEU 171 HA 0.01 0.18 0.51 -0.75 4.35 4.30 3d5qB1 LEU 171 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 3d5qB1 LEU 171 HB3 0.01 0.04 -0.07 -0.04 1.64 1.58 3d5qB1 LEU 171 HG 0.05 0.07 -0.28 -0.04 1.64 1.43 3d5qB1 LEU 171 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3d5qB1 LEU 171 HD23 0.03 0.02 -0.09 -0.04 0.89 0.82 3d5qB1 ALA 172 H 0.05 0.08 -0.12 -0.55 8.40 7.86 3d5qB1 ALA 172 HA 0.13 0.32 0.45 -0.75 4.34 4.48 3d5qB1 ALA 172 HB3 0.18 -0.01 0.01 -0.04 1.41 1.54 3d5qB1 GLY 173 H -0.02 0.21 -1.18 -0.55 8.43 6.90 3d5qB1 GLY 173 HA2 0.04 0.14 0.71 -0.51 4.01 4.39 3d5qB1 GLY 173 HA3 -0.14 -0.04 0.14 -0.51 4.01 3.46 3d5qB1 LYS 174 H -0.07 0.38 -0.21 -0.55 8.42 7.96 3d5qB1 LYS 174 HA -0.54 0.15 0.67 -0.75 4.32 3.85 3d5qB1 LYS 174 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 3d5qB1 LYS 174 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 3d5qB1 LYS 174 HG2 -0.17 0.04 -0.51 -0.04 1.46 0.78 3d5qB1 LYS 174 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.22 3d5qB1 LYS 174 HD2 -0.04 0.02 0.01 -0.04 1.69 1.63 3d5qB1 LYS 174 HD3 -0.17 0.04 0.08 -0.04 1.68 1.58 3d5qB1 LYS 174 HE2 -0.05 -0.00 -0.12 -0.04 2.99 2.78 3d5qB1 LYS 174 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.89 3d5qB1 VAL 175 H 0.10 0.50 0.24 -0.55 8.24 8.53 3d5qB1 VAL 175 HA 0.20 0.17 0.87 -0.75 4.13 4.62 3d5qB1 VAL 175 HB 0.10 -0.03 0.11 -0.04 2.12 2.26 3d5qB1 VAL 175 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 3d5qB1 VAL 175 HG23 0.10 0.06 -0.09 -0.04 0.95 0.98 3d5qB1 ALA 176 H 0.14 0.09 0.10 -0.55 8.40 8.19 3d5qB1 ALA 176 HA 0.11 0.07 0.37 -0.75 4.34 4.13 3d5qB1 ALA 176 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 3d5qB1 TYR 177 H 0.13 0.19 0.13 -0.55 8.29 8.18 3d5qB1 TYR 177 HA 0.04 0.11 0.41 -0.75 4.56 4.36 3d5qB1 TYR 177 HB2 0.08 0.23 -0.22 -0.04 3.06 3.11 3d5qB1 TYR 177 HB3 0.08 -0.11 -0.03 -0.04 2.98 2.89 3d5qB1 TYR 177 HD2 0.05 0.02 -0.04 -0.04 7.15 7.13 3d5qB1 TYR 177 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.81 3d5qB1 PRO 178 HA -0.02 0.03 0.65 -0.51 4.44 4.59 3d5qB1 PRO 178 HB2 -0.09 0.04 0.03 -0.04 2.28 2.22 3d5qB1 PRO 178 HB3 -0.08 0.05 0.11 -0.04 2.02 2.06 3d5qB1 PRO 178 HG2 -0.35 0.06 0.04 -0.04 2.03 1.74 3d5qB1 PRO 178 HG3 -0.20 0.09 0.06 -0.04 2.03 1.94 3d5qB1 PRO 178 HD2 -1.04 0.12 0.20 -0.04 3.68 2.92 3d5qB1 PRO 178 HD3 -0.24 0.15 0.12 -0.04 3.65 3.64 3d5qB1 MET 179 H 0.02 0.09 0.23 -0.55 8.47 8.26 3d5qB1 MET 179 HA 0.03 0.33 0.36 -0.75 4.52 4.49 3d5qB1 MET 179 HB2 0.08 0.11 0.17 -0.04 2.15 2.47 3d5qB1 MET 179 HB3 0.03 -0.13 0.08 -0.04 2.03 1.96 3d5qB1 MET 179 HG2 -0.03 -0.06 -0.30 -0.04 2.63 2.21 3d5qB1 MET 179 HG3 -0.09 0.14 -0.83 -0.04 2.56 1.74 3d5qB1 MET 179 HE3 -0.00 -0.00 -0.15 -0.04 2.10 1.90 3d5qB1 VAL 180 H 0.12 0.19 -0.31 -0.55 8.24 7.69 3d5qB1 VAL 180 HA 0.15 0.18 0.82 -0.75 4.13 4.52 3d5qB1 VAL 180 HB 0.29 -0.10 0.12 -0.04 2.12 2.39 3d5qB1 VAL 180 HG13 0.09 0.02 -0.28 -0.04 0.97 0.77 3d5qB1 VAL 180 HG23 0.30 0.06 -0.23 -0.04 0.95 1.04 3d5qB1 ALA 181 H 0.08 0.16 0.03 -0.55 8.40 8.12 3d5qB1 ALA 181 HA -0.01 0.17 0.34 -0.75 4.34 4.09 3d5qB1 ALA 181 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 3d5qB1 ALA 182 H 0.03 0.11 -0.08 -0.55 8.40 7.91 3d5qB1 ALA 182 HA -0.13 0.12 0.41 -0.75 4.34 4.00 3d5qB1 ALA 182 HB3 -0.22 0.02 -0.03 -0.04 1.41 1.14 3d5qB1 TYR 183 H 0.17 0.04 -0.46 -0.55 8.29 7.49 3d5qB1 TYR 183 HA -0.02 0.06 0.33 -0.75 4.56 4.17 3d5qB1 TYR 183 HB2 0.06 -0.05 0.02 -0.04 3.06 3.04 3d5qB1 TYR 183 HB3 0.05 0.15 0.12 -0.04 2.98 3.25 3d5qB1 TYR 183 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 3d5qB1 TYR 183 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 3d5qB1 SER 184 H 0.13 0.76 -0.00 -0.55 8.46 8.80 3d5qB1 SER 184 HA 0.02 0.03 0.26 -0.75 4.49 4.04 3d5qB1 SER 184 HB2 0.11 0.09 0.10 -0.04 3.95 4.21 3d5qB1 SER 184 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 3d5qB1 ALA 185 H -0.07 0.62 -0.10 -0.55 8.40 8.30 3d5qB1 ALA 185 HA -0.15 0.04 0.38 -0.75 4.34 3.86 3d5qB1 ALA 185 HB3 -0.14 0.01 0.07 -0.04 1.41 1.31 3d5qB1 SER 186 H -0.11 0.37 -0.46 -0.55 8.46 7.72 3d5qB1 SER 186 HA -0.16 0.04 0.29 -0.75 4.49 3.91 3d5qB1 SER 186 HB2 -0.07 -0.02 -0.11 -0.04 3.95 3.70 3d5qB1 SER 186 HB3 -0.09 -0.03 -0.08 -0.04 3.93 3.69 3d5qB1 LYS 187 H -0.14 0.35 -0.16 -0.55 8.42 7.91 3d5qB1 LYS 187 HA -0.13 0.14 0.58 -0.75 4.32 4.15 3d5qB1 LYS 187 HB2 -0.14 0.08 0.06 -0.04 1.87 1.83 3d5qB1 LYS 187 HB3 -0.15 -0.09 0.05 -0.04 1.79 1.56 3d5qB1 LYS 187 HG2 -0.77 0.21 -0.02 -0.04 1.46 0.85 3d5qB1 LYS 187 HG3 -0.56 -0.16 -0.07 -0.04 1.46 0.63 3d5qB1 LYS 187 HD2 -0.17 0.04 0.10 -0.04 1.69 1.61 3d5qB1 LYS 187 HD3 -0.29 0.02 -0.10 -0.04 1.68 1.28 3d5qB1 LYS 187 HE2 -0.25 -0.08 -0.02 -0.04 2.99 2.60 3d5qB1 LYS 187 HE3 -0.20 -0.14 -0.06 -0.04 2.99 2.56 3d5qB1 PHE 188 H 0.23 0.61 0.06 -0.55 8.34 8.69 3d5qB1 PHE 188 HA -0.05 0.18 0.51 -0.75 4.62 4.51 3d5qB1 PHE 188 HB2 -0.10 0.11 0.15 -0.04 3.15 3.27 3d5qB1 PHE 188 HB3 -0.08 -0.04 -0.07 -0.04 3.06 2.83 3d5qB1 PHE 188 HD2 -0.05 0.08 0.02 -0.04 7.28 7.29 3d5qB1 PHE 188 HE2 -0.00 0.07 -0.30 -0.04 7.38 7.11 3d5qB1 PHE 188 HZ 0.00 -0.02 -0.57 -0.04 7.32 6.70 3d5qB1 ALA 189 H -0.04 0.39 -0.43 -0.55 8.40 7.77 3d5qB1 ALA 189 HA -0.21 -0.03 0.26 -0.75 4.34 3.61 3d5qB1 ALA 189 HB3 -0.71 0.09 0.12 -0.04 1.41 0.87 3d5qB1 LEU 190 H 0.01 0.37 -0.36 -0.55 8.37 7.84 3d5qB1 LEU 190 HA 0.55 -0.04 0.41 -0.75 4.35 4.52 3d5qB1 LEU 190 HB2 0.07 0.21 0.16 -0.04 1.64 2.04 3d5qB1 LEU 190 HB3 0.22 -0.07 0.00 -0.04 1.64 1.75 3d5qB1 LEU 190 HG 0.10 0.16 0.18 -0.04 1.64 2.03 3d5qB1 LEU 190 HD13 -0.09 -0.02 0.06 -0.04 0.93 0.84 3d5qB1 LEU 190 HD23 0.25 0.01 0.11 -0.04 0.89 1.22 3d5qB1 ASP 191 H 0.03 0.44 -0.19 -0.55 8.40 8.14 3d5qB1 ASP 191 HA 0.08 0.00 0.31 -0.75 4.63 4.27 3d5qB1 ASP 191 HB2 -0.10 0.07 0.17 -0.04 2.71 2.81 3d5qB1 ASP 191 HB3 -0.06 0.04 0.20 -0.04 2.70 2.84 3d5qB1 GLY 192 H 0.04 0.46 -0.05 -0.55 8.43 8.34 3d5qB1 GLY 192 HA2 0.02 0.02 0.32 -0.51 4.01 3.85 3d5qB1 GLY 192 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 3d5qB1 PHE 193 H 0.25 0.50 -0.22 -0.55 8.34 8.31 3d5qB1 PHE 193 HA -0.03 0.07 0.53 -0.75 4.62 4.42 3d5qB1 PHE 193 HB2 0.26 0.01 0.07 -0.04 3.15 3.45 3d5qB1 PHE 193 HB3 0.14 0.03 0.11 -0.04 3.06 3.30 3d5qB1 PHE 193 HD2 -0.59 0.02 -0.15 -0.04 7.28 6.51 3d5qB1 PHE 193 HE2 -0.25 0.01 -0.05 -0.04 7.38 7.05 3d5qB1 PHE 193 HZ -0.14 0.02 -0.03 -0.04 7.32 7.12 3d5qB1 PHE 194 H 0.46 0.81 0.12 -0.55 8.34 9.17 3d5qB1 PHE 194 HA 0.03 0.04 0.55 -0.75 4.62 4.48 3d5qB1 PHE 194 HB2 0.11 0.11 0.07 -0.04 3.15 3.40 3d5qB1 PHE 194 HB3 0.07 0.02 -0.01 -0.04 3.06 3.10 3d5qB1 PHE 194 HD2 0.20 0.12 0.05 -0.04 7.28 7.61 3d5qB1 PHE 194 HE2 0.17 -0.00 -0.06 -0.04 7.38 7.44 3d5qB1 PHE 194 HZ 0.09 -0.02 -0.30 -0.04 7.32 7.05 3d5qB1 SER 195 H 0.09 0.69 -0.15 -0.55 8.46 8.55 3d5qB1 SER 195 HA 0.02 0.07 0.55 -0.75 4.49 4.38 3d5qB1 SER 195 HB2 0.00 0.09 0.04 -0.04 3.95 4.04 3d5qB1 SER 195 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 3d5qB1 SER 196 H -0.15 0.33 -0.44 -0.55 8.46 7.65 3d5qB1 SER 196 HA -0.13 0.10 0.72 -0.75 4.49 4.42 3d5qB1 SER 196 HB2 -0.13 0.00 0.08 -0.04 3.95 3.86 3d5qB1 SER 196 HB3 -0.24 0.25 0.23 -0.04 3.93 4.13 3d5qB1 ILE 197 H -0.41 0.52 0.06 -0.55 8.25 7.87 3d5qB1 ILE 197 HA -0.47 0.03 0.58 -0.75 4.18 3.57 3d5qB1 ILE 197 HB -0.72 0.00 0.01 -0.04 1.89 1.14 3d5qB1 ILE 197 HG12 -0.37 0.11 0.29 -0.04 1.49 1.48 3d5qB1 ILE 197 HG13 -0.17 0.14 0.02 -0.04 1.21 1.16 3d5qB1 ILE 197 HG23 -0.64 0.00 0.02 -0.04 0.93 0.26 3d5qB1 ILE 197 HD13 -0.21 -0.04 -0.07 -0.04 0.88 0.53 3d5qB1 ARG 198 H -0.16 0.41 -0.39 -0.55 8.46 7.76 3d5qB1 ARG 198 HA -0.08 0.07 0.23 -0.75 4.34 3.81 3d5qB1 ARG 198 HB2 0.01 0.17 0.18 -0.04 1.90 2.22 3d5qB1 ARG 198 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.85 3d5qB1 ARG 198 HG2 0.04 -0.01 -0.08 -0.04 1.67 1.57 3d5qB1 ARG 198 HG3 0.07 0.02 0.06 -0.04 1.67 1.78 3d5qB1 ARG 198 HD2 0.02 -0.08 0.03 -0.04 3.22 3.15 3d5qB1 ARG 198 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 3d5qB1 LYS 199 H -0.08 0.36 -0.12 -0.55 8.42 8.02 3d5qB1 LYS 199 HA -0.03 0.01 0.45 -0.75 4.32 3.99 3d5qB1 LYS 199 HB2 -0.09 0.09 0.19 -0.04 1.87 2.02 3d5qB1 LYS 199 HB3 -0.08 -0.03 0.00 -0.04 1.79 1.65 3d5qB1 LYS 199 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 3d5qB1 LYS 199 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 3d5qB1 LYS 199 HD2 -0.03 0.14 0.14 -0.04 1.69 1.90 3d5qB1 LYS 199 HD3 -0.05 -0.02 0.08 -0.04 1.68 1.65 3d5qB1 LYS 199 HE2 0.00 -0.06 0.00 -0.04 2.99 2.89 3d5qB1 LYS 199 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 3d5qB1 GLU 200 H -0.18 0.53 -0.27 -0.55 8.60 8.13 3d5qB1 GLU 200 HA -0.07 -0.10 0.25 -0.75 4.29 3.61 3d5qB1 GLU 200 HB2 -0.30 0.09 0.20 -0.04 2.09 2.04 3d5qB1 GLU 200 HB3 -0.10 -0.07 0.03 -0.04 1.99 1.81 3d5qB1 GLU 200 HG2 -0.10 -0.07 0.06 -0.04 2.34 2.19 3d5qB1 GLU 200 HG3 -0.15 0.12 0.09 -0.04 2.34 2.35 3d5qB1 TYR 201 H -0.11 0.64 -0.39 -0.55 8.29 7.89 3d5qB1 TYR 201 HA -0.01 -0.10 0.48 -0.75 4.56 4.17 3d5qB1 TYR 201 HB2 0.00 0.18 0.15 -0.04 3.06 3.35 3d5qB1 TYR 201 HB3 0.00 0.11 0.03 -0.04 2.98 3.08 3d5qB1 TYR 201 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 3d5qB1 TYR 201 HE2 0.03 -0.05 -0.11 -0.04 6.85 6.68 3d5qB1 SER 202 H 0.07 0.44 0.08 -0.55 8.46 8.50 3d5qB1 SER 202 HA 0.05 0.07 0.45 -0.75 4.49 4.30 3d5qB1 SER 202 HB2 0.00 -0.01 0.25 -0.04 3.95 4.15 3d5qB1 SER 202 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 3d5qB1 VAL 203 H -0.01 0.33 -0.05 -0.55 8.24 7.97 3d5qB1 VAL 203 HA -0.01 0.03 0.42 -0.75 4.13 3.82 3d5qB1 VAL 203 HB -0.03 -0.02 -0.00 -0.04 2.12 2.02 3d5qB1 VAL 203 HG13 -0.09 -0.01 0.02 -0.04 0.97 0.84 3d5qB1 VAL 203 HG23 -0.05 0.06 0.03 -0.04 0.95 0.95 3d5qB1 SER 204 H 0.04 0.59 -0.03 -0.55 8.46 8.51 3d5qB1 SER 204 HA 0.02 -0.04 0.33 -0.75 4.49 4.05 3d5qB1 SER 204 HB2 0.05 -0.08 0.12 -0.04 3.95 4.00 3d5qB1 SER 204 HB3 0.04 -0.11 0.12 -0.04 3.93 3.95 3d5qB1 ARG 205 H 0.03 0.22 -1.35 -0.55 8.46 6.81 3d5qB1 ARG 205 HA 0.02 0.14 0.33 -0.75 4.34 4.08 3d5qB1 ARG 205 HB2 0.01 0.01 -0.15 -0.04 1.90 1.73 3d5qB1 ARG 205 HB3 0.00 -0.12 0.24 -0.04 1.80 1.88 3d5qB1 ARG 205 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 3d5qB1 ARG 205 HG3 0.01 0.24 0.09 -0.04 1.67 1.97 3d5qB1 ARG 205 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 3d5qB1 ARG 205 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3d5qB1 VAL 206 H 0.04 0.34 -0.09 -0.55 8.24 7.98 3d5qB1 VAL 206 HA -0.08 0.04 0.62 -0.75 4.13 3.96 3d5qB1 VAL 206 HB -0.26 -0.05 0.09 -0.04 2.12 1.86 3d5qB1 VAL 206 HG13 -0.54 -0.04 -0.12 -0.04 0.97 0.24 3d5qB1 VAL 206 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.79 3d5qB1 ASN 207 H -0.08 0.13 0.05 -0.55 8.53 8.08 3d5qB1 ASN 207 HA -0.02 0.26 0.95 -0.75 4.76 5.20 3d5qB1 ASN 207 HB2 -0.02 0.01 -0.02 -0.04 2.88 2.81 3d5qB1 ASN 207 HB3 -0.03 -0.02 0.22 -0.04 2.79 2.92 3d5qB1 ASN 207 HD21 -0.00 0.00 0.03 -0.04 7.03 7.03 3d5qB1 ASN 207 HD22 -0.01 -0.04 0.09 -0.04 7.74 7.73 3d5qB1 VAL 208 H -0.10 0.24 -0.32 -0.55 8.24 7.51 3d5qB1 VAL 208 HA -0.03 0.55 0.76 -0.75 4.13 4.66 3d5qB1 VAL 208 HB -0.22 -0.12 -0.09 -0.04 2.12 1.66 3d5qB1 VAL 208 HG13 0.02 0.04 -0.39 -0.04 0.97 0.60 3d5qB1 VAL 208 HG23 -0.10 -0.03 -0.43 -0.04 0.95 0.35 3d5qB1 SER 209 H 0.02 0.45 0.20 -0.55 8.46 8.58 3d5qB1 SER 209 HA 0.06 0.10 0.41 -0.75 4.49 4.31 3d5qB1 SER 209 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 3d5qB1 SER 209 HB3 0.02 0.11 0.08 -0.04 3.93 4.11 3d5qB1 ILE 210 H 0.07 0.30 0.11 -0.55 8.25 8.18 3d5qB1 ILE 210 HA 0.06 0.17 0.80 -0.75 4.18 4.46 3d5qB1 ILE 210 HB 0.12 -0.01 0.11 -0.04 1.89 2.07 3d5qB1 ILE 210 HG12 0.24 -0.08 -0.00 -0.04 1.49 1.60 3d5qB1 ILE 210 HG13 0.25 0.21 -0.55 -0.04 1.21 1.07 3d5qB1 ILE 210 HG23 0.13 -0.03 -0.23 -0.04 0.93 0.76 3d5qB1 ILE 210 HD13 0.29 -0.03 -0.13 -0.04 0.88 0.97 3d5qB1 THR 211 H -0.02 0.62 0.30 -0.55 8.28 8.62 3d5qB1 THR 211 HA -0.03 0.41 0.89 -0.75 4.39 4.90 3d5qB1 THR 211 HB -0.05 -0.14 0.09 -0.04 4.32 4.18 3d5qB1 THR 211 HG23 -0.08 -0.07 -0.53 -0.04 1.22 0.49 3d5qB1 LEU 212 H -0.06 1.11 0.43 -0.55 8.37 9.30 3d5qB1 LEU 212 HA -0.08 0.13 0.95 -0.75 4.35 4.60 3d5qB1 LEU 212 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 3d5qB1 LEU 212 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.67 3d5qB1 LEU 212 HG -0.05 -0.04 -0.33 -0.04 1.64 1.17 3d5qB1 LEU 212 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 3d5qB1 LEU 212 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3d5qB1 CYS 213 H -0.07 0.69 0.35 -0.55 8.50 8.92 3d5qB1 CYS 213 HA -0.12 0.09 0.93 -0.75 4.58 4.72 3d5qB1 CYS 213 HB2 -0.06 -0.09 0.26 -0.04 2.97 3.04 3d5qB1 CYS 213 HB3 -0.06 -0.05 -0.05 -0.04 2.97 2.77 3d5qB1 VAL 214 H -0.10 0.81 0.25 -0.55 8.24 8.65 3d5qB1 VAL 214 HA 0.00 0.11 0.57 -0.75 4.13 4.06 3d5qB1 VAL 214 HB 0.14 0.02 0.10 -0.04 2.12 2.33 3d5qB1 VAL 214 HG13 0.09 -0.01 -0.40 -0.04 0.97 0.61 3d5qB1 VAL 214 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 3d5qB1 LEU 215 H 0.04 0.49 0.10 -0.55 8.37 8.45 3d5qB1 LEU 215 HA 0.12 0.23 0.78 -0.75 4.35 4.72 3d5qB1 LEU 215 HB2 0.07 -0.07 0.07 -0.04 1.64 1.67 3d5qB1 LEU 215 HB3 0.11 -0.00 0.05 -0.04 1.64 1.76 3d5qB1 LEU 215 HG 0.03 0.29 0.02 -0.04 1.64 1.93 3d5qB1 LEU 215 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 3d5qB1 LEU 215 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.60 3d5qB1 GLY 216 H 0.09 0.54 0.31 -0.55 8.43 8.83 3d5qB1 GLY 216 HA2 0.02 0.06 0.77 -0.51 4.01 4.35 3d5qB1 GLY 216 HA3 0.03 -0.03 0.44 -0.51 4.01 3.93 3d5qB1 LEU 217 H 0.01 0.10 0.11 -0.55 8.37 8.05 3d5qB1 LEU 217 HA 0.01 0.04 0.46 -0.75 4.35 4.11 3d5qB1 LEU 217 HB2 -0.01 0.00 0.03 -0.04 1.64 1.63 3d5qB1 LEU 217 HB3 0.02 0.05 -0.08 -0.04 1.64 1.58 3d5qB1 LEU 217 HG 0.02 -0.03 -0.42 -0.04 1.64 1.16 3d5qB1 LEU 217 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 3d5qB1 LEU 217 HD23 0.01 -0.01 -0.30 -0.04 0.89 0.55 3d5qB1 ILE 218 H 0.04 0.16 0.25 -0.55 8.25 8.15 3d5qB1 ILE 218 HA 0.09 0.17 0.82 -0.75 4.18 4.51 3d5qB1 ILE 218 HB 0.04 -0.12 0.05 -0.04 1.89 1.82 3d5qB1 ILE 218 HG12 0.07 0.19 0.03 -0.04 1.49 1.73 3d5qB1 ILE 218 HG13 0.05 0.01 -0.05 -0.04 1.21 1.18 3d5qB1 ILE 218 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 3d5qB1 ILE 218 HD13 0.20 -0.00 -0.30 -0.04 0.88 0.74 3d5qB1 ASP 219 H 0.05 0.67 0.16 -0.55 8.40 8.73 3d5qB1 ASP 219 HA 0.02 0.11 0.26 -0.75 4.63 4.27 3d5qB1 ASP 219 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 3d5qB1 ASP 219 HB3 0.03 0.09 -0.04 -0.04 2.70 2.74 3d5qB1 THR 220 H 0.02 0.55 0.13 -0.55 8.28 8.42 3d5qB1 THR 220 HA 0.01 0.20 0.78 -0.75 4.39 4.62 3d5qB1 THR 220 HB 0.01 -0.12 0.17 -0.04 4.32 4.34 3d5qB1 THR 220 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 3d5qB1 GLU 221 H 0.01 0.11 0.20 -0.55 8.60 8.37 3d5qB1 GLU 221 HA 0.00 0.18 0.36 -0.75 4.29 4.08 3d5qB1 GLU 221 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 3d5qB1 GLU 221 HB3 0.00 0.12 0.15 -0.04 1.99 2.23 3d5qB1 GLU 221 HG2 0.00 -0.30 0.22 -0.04 2.34 2.22 3d5qB1 GLU 221 HG3 0.00 0.13 0.12 -0.04 2.34 2.55 3d5qB1 THR 222 H -0.00 0.04 0.03 -0.55 8.28 7.81 3d5qB1 THR 222 HA -0.01 0.12 0.42 -0.75 4.39 4.17 3d5qB1 THR 222 HB -0.00 -0.13 0.09 -0.04 4.32 4.24 3d5qB1 THR 222 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 3d5qB1 ALA 223 H -0.01 -0.05 -0.27 -0.55 8.40 7.53 3d5qB1 ALA 223 HA -0.03 0.05 0.35 -0.75 4.34 3.96 3d5qB1 ALA 223 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 3d5qB1 MET 224 H -0.00 0.74 -0.02 -0.55 8.47 8.64 3d5qB1 MET 224 HA -0.01 -0.04 0.34 -0.75 4.52 4.06 3d5qB1 MET 224 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 3d5qB1 MET 224 HB3 -0.00 -0.00 -0.02 -0.04 2.03 1.97 3d5qB1 MET 224 HG2 0.01 -0.00 -0.08 -0.04 2.63 2.51 3d5qB1 MET 224 HG3 0.01 -0.00 -0.10 -0.04 2.56 2.43 3d5qB1 MET 224 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 3d5qB1 LYS 225 H -0.01 1.06 0.07 -0.55 8.42 8.98 3d5qB1 LYS 225 HA -0.01 -0.04 0.44 -0.75 4.32 3.96 3d5qB1 LYS 225 HB2 -0.01 0.16 0.28 -0.04 1.87 2.26 3d5qB1 LYS 225 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 3d5qB1 LYS 225 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.41 3d5qB1 LYS 225 HG3 -0.01 0.24 -0.26 -0.04 1.46 1.39 3d5qB1 LYS 225 HD2 -0.01 -0.18 -0.01 -0.04 1.69 1.45 3d5qB1 LYS 225 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 3d5qB1 LYS 225 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.98 3d5qB1 LYS 225 HE3 -0.00 -0.15 -0.10 -0.04 2.99 2.70 3d5qB1 ALA 226 H -0.02 0.65 -0.13 -0.55 8.40 8.35 3d5qB1 ALA 226 HA -0.02 0.01 0.13 -0.75 4.34 3.70 3d5qB1 ALA 226 HB3 -0.04 -0.06 0.16 -0.04 1.41 1.43 3d5qB1 VAL 227 H -0.03 0.47 0.09 -0.55 8.24 8.22 3d5qB1 VAL 227 HA -0.03 0.15 0.81 -0.75 4.13 4.30 3d5qB1 VAL 227 HB -0.03 -0.10 0.13 -0.04 2.12 2.09 3d5qB1 VAL 227 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 3d5qB1 VAL 227 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 3d5qB1 SER 228 H -0.03 0.45 -0.07 -0.55 8.46 8.26 3d5qB1 SER 228 HA -0.08 -0.00 0.55 -0.75 4.49 4.20 3d5qB1 SER 228 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.88 3d5qB1 SER 228 HB3 -0.02 -0.07 0.15 -0.04 3.93 3.96 3d5qB1 GLY 229 H -0.12 0.17 0.22 -0.55 8.43 8.15 3d5qB1 GLY 229 HA2 0.05 -0.01 0.37 -0.51 4.01 3.90 3d5qB1 GLY 229 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 3d5qB1 ILE 230 H -0.12 0.29 -0.62 -0.55 8.25 7.25 3d5qB1 ILE 230 HA 0.01 0.17 0.93 -0.75 4.18 4.54 3d5qB1 ILE 230 HB -0.03 0.03 0.05 -0.04 1.89 1.89 3d5qB1 ILE 230 HG12 0.00 -0.00 -0.11 -0.04 1.49 1.33 3d5qB1 ILE 230 HG13 -0.02 0.15 -0.18 -0.04 1.21 1.12 3d5qB1 ILE 230 HG23 0.01 -0.03 -0.00 -0.04 0.93 0.86 3d5qB1 ILE 230 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.86 3d5qB1 VAL 231 H -0.23 0.70 0.31 -0.55 8.24 8.47 3d5qB1 VAL 231 HA -0.01 0.17 0.95 -0.75 4.13 4.48 3d5qB1 VAL 231 HB -0.03 0.04 0.12 -0.04 2.12 2.21 3d5qB1 VAL 231 HG13 0.07 -0.05 -0.03 -0.04 0.97 0.91 3d5qB1 VAL 231 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 3d5qB1 HIS 232 H 0.12 0.11 0.12 -0.55 8.41 8.21 3d5qB1 HIS 232 HA 0.04 0.25 0.94 -0.75 4.63 5.10 3d5qB1 HIS 232 HB2 0.04 -0.00 0.04 -0.04 3.26 3.30 3d5qB1 HIS 232 HB3 0.03 0.02 0.14 -0.04 3.20 3.35 3d5qB1 HIS 232 HD2 0.02 -0.00 -0.06 -0.04 6.97 6.88 3d5qB1 HIS 232 HE1 0.02 0.14 -0.31 -0.04 7.75 7.56 3d5qB1 MET 233 H 0.07 0.02 -0.02 -0.55 8.47 7.98 3d5qB1 MET 233 HA 0.10 0.17 0.62 -0.75 4.52 4.66 3d5qB1 MET 233 HB2 0.06 -0.05 0.13 -0.04 2.15 2.25 3d5qB1 MET 233 HB3 0.08 0.05 0.11 -0.04 2.03 2.23 3d5qB1 MET 233 HG2 0.05 -0.04 0.03 -0.04 2.63 2.62 3d5qB1 MET 233 HG3 0.02 0.00 -0.14 -0.04 2.56 2.40 3d5qB1 MET 233 HE3 0.04 0.02 0.02 -0.04 2.10 2.13 3d5qB1 GLN 234 H 0.06 0.07 0.15 -0.55 8.47 8.21 3d5qB1 GLN 234 HA 0.03 0.19 0.73 -0.75 4.36 4.57 3d5qB1 GLN 234 HB2 0.03 -0.09 0.17 -0.04 2.15 2.22 3d5qB1 GLN 234 HB3 -0.00 0.01 -0.06 -0.04 2.02 1.92 3d5qB1 GLN 234 HG2 0.04 0.04 -0.03 -0.04 2.40 2.41 3d5qB1 GLN 234 HG3 0.01 0.00 -0.00 -0.04 2.39 2.35 3d5qB1 GLN 234 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3d5qB1 GLN 234 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3d5qB1 ALA 235 H 0.02 0.21 0.12 -0.55 8.40 8.20 3d5qB1 ALA 235 HA 0.03 0.21 0.43 -0.75 4.34 4.25 3d5qB1 ALA 235 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.28 3d5qB1 ALA 236 H 0.06 0.67 0.38 -0.55 8.40 8.96 3d5qB1 ALA 236 HA 0.04 0.20 0.70 -0.75 4.34 4.52 3d5qB1 ALA 236 HB3 0.13 -0.02 -0.06 -0.04 1.41 1.42 3d5qB1 PRO 237 HA 0.07 0.09 0.47 -0.51 4.44 4.56 3d5qB1 PRO 237 HB2 0.07 -0.11 0.05 -0.04 2.28 2.25 3d5qB1 PRO 237 HB3 0.06 0.15 0.10 -0.04 2.02 2.28 3d5qB1 PRO 237 HG2 0.15 -0.05 0.13 -0.04 2.03 2.22 3d5qB1 PRO 237 HG3 0.08 0.16 0.10 -0.04 2.03 2.33 3d5qB1 PRO 237 HD2 0.27 0.11 0.12 -0.04 3.68 4.14 3d5qB1 PRO 237 HD3 0.07 0.22 0.21 -0.04 3.65 4.11 3d5qB1 LYS 238 H 0.05 0.23 0.17 -0.55 8.42 8.32 3d5qB1 LYS 238 HA 0.01 0.06 0.22 -0.75 4.32 3.86 3d5qB1 LYS 238 HB2 0.01 -0.05 -0.06 -0.04 1.87 1.74 3d5qB1 LYS 238 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.68 3d5qB1 LYS 238 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 3d5qB1 LYS 238 HG3 0.03 0.05 -0.22 -0.04 1.46 1.28 3d5qB1 LYS 238 HD2 0.02 -0.20 -0.06 -0.04 1.69 1.41 3d5qB1 LYS 238 HD3 0.03 0.25 0.00 -0.04 1.68 1.92 3d5qB1 LYS 238 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 3d5qB1 LYS 238 HE3 0.03 0.07 0.00 -0.04 2.99 3.05 3d5qB1 GLU 239 H 0.06 0.07 -0.28 -0.55 8.60 7.90 3d5qB1 GLU 239 HA 0.15 0.12 0.39 -0.75 4.29 4.19 3d5qB1 GLU 239 HB2 0.09 -0.04 0.04 -0.04 2.09 2.14 3d5qB1 GLU 239 HB3 0.18 0.12 -0.05 -0.04 1.99 2.20 3d5qB1 GLU 239 HG2 0.06 0.11 -0.02 -0.04 2.34 2.46 3d5qB1 GLU 239 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 3d5qB1 GLU 240 H 0.05 0.09 -0.15 -0.55 8.60 8.04 3d5qB1 GLU 240 HA -0.05 0.12 0.38 -0.75 4.29 3.99 3d5qB1 GLU 240 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 3d5qB1 GLU 240 HB3 0.12 0.03 0.09 -0.04 1.99 2.19 3d5qB1 GLU 240 HG2 0.10 -0.01 -0.22 -0.04 2.34 2.17 3d5qB1 GLU 240 HG3 0.06 0.05 -0.01 -0.04 2.34 2.39 3d5qB1 CYS 241 H -0.19 0.47 -0.18 -0.55 8.50 8.06 3d5qB1 CYS 241 HA -1.25 0.04 0.27 -0.75 4.58 2.88 3d5qB1 CYS 241 HB2 -0.20 0.02 -0.12 -0.04 2.97 2.64 3d5qB1 CYS 241 HB3 -0.15 0.08 0.03 -0.04 2.97 2.88 3d5qB1 ALA 242 H -0.10 0.47 -0.32 -0.55 8.40 7.90 3d5qB1 ALA 242 HA -0.09 -0.03 0.21 -0.75 4.34 3.69 3d5qB1 ALA 242 HB3 0.10 0.06 -0.08 -0.04 1.41 1.46 3d5qB1 LEU 243 H -0.26 0.31 -0.32 -0.55 8.37 7.55 3d5qB1 LEU 243 HA -0.33 0.05 0.35 -0.75 4.35 3.67 3d5qB1 LEU 243 HB2 -0.84 0.02 0.06 -0.04 1.64 0.83 3d5qB1 LEU 243 HB3 -0.29 0.04 0.11 -0.04 1.64 1.46 3d5qB1 LEU 243 HG -0.26 -0.01 -0.16 -0.04 1.64 1.17 3d5qB1 LEU 243 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.71 3d5qB1 LEU 243 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 3d5qB1 GLU 244 H -0.26 0.63 -0.07 -0.55 8.60 8.35 3d5qB1 GLU 244 HA -0.19 0.02 0.44 -0.75 4.29 3.80 3d5qB1 GLU 244 HB2 -0.33 0.11 0.10 -0.04 2.09 1.93 3d5qB1 GLU 244 HB3 -0.09 -0.03 -0.09 -0.04 1.99 1.74 3d5qB1 GLU 244 HG2 -0.09 0.04 -0.05 -0.04 2.34 2.20 3d5qB1 GLU 244 HG3 0.21 -0.03 -0.04 -0.04 2.34 2.44 3d5qB1 ILE 245 H -0.20 0.45 -0.36 -0.55 8.25 7.60 3d5qB1 ILE 245 HA -0.12 -0.00 0.23 -0.75 4.18 3.53 3d5qB1 ILE 245 HB -0.12 0.22 0.07 -0.04 1.89 2.02 3d5qB1 ILE 245 HG12 -0.10 -0.03 -0.11 -0.04 1.49 1.21 3d5qB1 ILE 245 HG13 -0.16 0.02 -0.10 -0.04 1.21 0.94 3d5qB1 ILE 245 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.59 3d5qB1 ILE 245 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 3d5qB1 ILE 246 H -0.15 0.40 -0.09 -0.55 8.25 7.86 3d5qB1 ILE 246 HA -0.07 0.05 0.31 -0.75 4.18 3.72 3d5qB1 ILE 246 HB -0.14 0.03 0.07 -0.04 1.89 1.81 3d5qB1 ILE 246 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.43 3d5qB1 ILE 246 HG13 -0.06 -0.05 0.01 -0.04 1.21 1.07 3d5qB1 ILE 246 HG23 0.03 0.01 -0.18 -0.04 0.93 0.74 3d5qB1 ILE 246 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.77 3d5qB1 LYS 247 H -0.34 0.52 -0.26 -0.55 8.42 7.79 3d5qB1 LYS 247 HA -0.56 0.04 0.32 -0.75 4.32 3.37 3d5qB1 LYS 247 HB2 -0.36 0.10 0.09 -0.04 1.87 1.66 3d5qB1 LYS 247 HB3 -0.48 -0.04 -0.05 -0.04 1.79 1.17 3d5qB1 LYS 247 HG2 -2.65 -0.05 -0.05 -0.04 1.46 -1.33 3d5qB1 LYS 247 HG3 -0.71 0.26 0.02 -0.04 1.46 0.98 3d5qB1 LYS 247 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.33 3d5qB1 LYS 247 HD3 -0.37 -0.03 -0.03 -0.04 1.68 1.21 3d5qB1 LYS 247 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 3d5qB1 LYS 247 HE3 -0.27 -0.01 -0.13 -0.04 2.99 2.54 3d5qB1 GLY 248 H -0.17 0.62 -0.15 -0.55 8.43 8.18 3d5qB1 GLY 248 HA2 -0.08 -0.01 0.27 -0.51 4.01 3.68 3d5qB1 GLY 248 HA3 -0.10 0.03 0.16 -0.51 4.01 3.59 3d5qB1 GLY 249 H -0.08 0.43 -0.42 -0.55 8.43 7.81 3d5qB1 GLY 249 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 3d5qB1 GLY 249 HA3 -0.03 0.01 0.17 -0.51 4.01 3.65 3d5qB1 ALA 250 H -0.01 0.74 0.01 -0.55 8.40 8.59 3d5qB1 ALA 250 HA 0.06 0.06 0.26 -0.75 4.34 3.97 3d5qB1 ALA 250 HB3 0.19 -0.04 0.04 -0.04 1.41 1.56 3d5qB1 LEU 251 H 0.01 0.80 -0.30 -0.55 8.37 8.33 3d5qB1 LEU 251 HA 0.06 0.12 0.60 -0.75 4.35 4.37 3d5qB1 LEU 251 HB2 -0.00 -0.02 -0.02 -0.04 1.64 1.56 3d5qB1 LEU 251 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 3d5qB1 LEU 251 HG 0.04 0.10 -0.05 -0.04 1.64 1.69 3d5qB1 LEU 251 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 3d5qB1 LEU 251 HD23 0.17 0.01 -0.20 -0.04 0.89 0.83 3d5qB1 ARG 252 H 0.01 0.47 -0.56 -0.55 8.46 7.83 3d5qB1 ARG 252 HA 0.01 0.03 0.28 -0.75 4.34 3.90 3d5qB1 ARG 252 HB2 0.02 0.08 0.02 -0.04 1.90 1.98 3d5qB1 ARG 252 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 3d5qB1 ARG 252 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.61 3d5qB1 ARG 252 HG3 0.02 0.08 -0.28 -0.04 1.67 1.44 3d5qB1 ARG 252 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 3d5qB1 ARG 252 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3d5qB1 GLN 253 H -0.02 0.47 -0.11 -0.55 8.47 8.27 3d5qB1 GLN 253 HA -0.00 0.10 0.56 -0.75 4.36 4.27 3d5qB1 GLN 253 HB2 -0.05 -0.03 -0.07 -0.04 2.15 1.96 3d5qB1 GLN 253 HB3 -0.04 -0.07 0.03 -0.04 2.02 1.89 3d5qB1 GLN 253 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 3d5qB1 GLN 253 HG3 -0.01 0.07 -0.16 -0.04 2.39 2.25 3d5qB1 GLN 253 HE21 -0.03 -0.10 0.01 -0.04 6.97 6.81 3d5qB1 GLN 253 HE22 -0.05 0.16 0.04 -0.04 7.69 7.80 3d5qB1 GLU 254 H -0.01 0.05 0.17 -0.55 8.60 8.26 3d5qB1 GLU 254 HA -0.01 0.38 0.75 -0.75 4.29 4.66 3d5qB1 GLU 254 HB2 0.00 -0.14 0.18 -0.04 2.09 2.09 3d5qB1 GLU 254 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 3d5qB1 GLU 254 HG2 0.02 0.18 -0.01 -0.04 2.34 2.49 3d5qB1 GLU 254 HG3 0.02 -0.03 0.12 -0.04 2.34 2.41 3d5qB1 GLU 255 H -0.09 0.09 0.14 -0.55 8.60 8.19 3d5qB1 GLU 255 HA -0.19 0.49 1.13 -0.75 4.29 4.96 3d5qB1 GLU 255 HB2 -0.36 -0.07 0.02 -0.04 2.09 1.65 3d5qB1 GLU 255 HB3 -0.60 -0.01 -0.01 -0.04 1.99 1.32 3d5qB1 GLU 255 HG2 -0.08 0.14 -0.19 -0.04 2.34 2.17 3d5qB1 GLU 255 HG3 -0.02 -0.05 -0.17 -0.04 2.34 2.05 3d5qB1 VAL 256 H -0.28 0.54 0.25 -0.55 8.24 8.20 3d5qB1 VAL 256 HA -0.23 0.19 0.83 -0.75 4.13 4.17 3d5qB1 VAL 256 HB -0.13 -0.07 -0.01 -0.04 2.12 1.87 3d5qB1 VAL 256 HG13 -0.05 -0.02 -0.38 -0.04 0.97 0.48 3d5qB1 VAL 256 HG23 -0.11 0.04 -0.23 -0.04 0.95 0.61 3d5qB1 TYR 257 H -0.04 0.26 0.07 -0.55 8.29 8.03 3d5qB1 TYR 257 HA 0.03 0.24 0.93 -0.75 4.56 5.01 3d5qB1 TYR 257 HB2 0.01 0.04 0.12 -0.04 3.06 3.19 3d5qB1 TYR 257 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 3d5qB1 TYR 257 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 3d5qB1 TYR 257 HE2 -0.00 0.04 -0.11 -0.04 6.85 6.73 3d5qB1 TYR 258 H 0.19 0.45 0.08 -0.55 8.29 8.46 3d5qB1 TYR 258 HA 0.04 0.16 0.66 -0.75 4.56 4.66 3d5qB1 TYR 258 HB2 -0.01 0.13 -0.31 -0.04 3.06 2.83 3d5qB1 TYR 258 HB3 -0.00 -0.05 -0.09 -0.04 2.98 2.80 3d5qB1 TYR 258 HD2 -0.01 0.02 -0.19 -0.04 7.15 6.93 3d5qB1 TYR 258 HE2 -0.01 -0.05 -0.21 -0.04 6.85 6.55 3d5qB1 ASP 259 H -0.37 0.45 0.08 -0.55 8.40 8.01 3d5qB1 ASP 259 HA -0.11 0.04 0.56 -0.75 4.63 4.37 3d5qB1 ASP 259 HB2 -0.01 0.08 -0.20 -0.04 2.71 2.54 3d5qB1 ASP 259 HB3 -0.06 0.11 -0.16 -0.04 2.70 2.55 3d5qB1 SER 260 H -0.10 0.17 0.12 -0.55 8.46 8.10 3d5qB1 SER 260 HA -0.19 0.13 0.52 -0.75 4.49 4.20 3d5qB1 SER 260 HB2 -0.08 0.04 -0.07 -0.04 3.95 3.80 3d5qB1 SER 260 HB3 -0.05 0.04 -0.15 -0.04 3.93 3.72 3d5qB1 SER 261 H -0.06 0.03 -0.01 -0.55 8.46 7.87 3d5qB1 SER 261 HA -0.28 0.15 0.50 -0.75 4.49 4.10 3d5qB1 SER 261 HB2 0.04 0.10 0.12 -0.04 3.95 4.17 3d5qB1 SER 261 HB3 0.07 -0.02 0.21 -0.04 3.93 4.14 3d5qB1 LEU 262 H -0.27 0.32 0.20 -0.55 8.37 8.08 3d5qB1 LEU 262 HA -0.09 0.06 0.30 -0.75 4.35 3.87 3d5qB1 LEU 262 HB2 -0.20 0.01 0.14 -0.04 1.64 1.55 3d5qB1 LEU 262 HB3 -0.13 0.04 -0.02 -0.04 1.64 1.49 3d5qB1 LEU 262 HG -0.11 0.03 0.01 -0.04 1.64 1.53 3d5qB1 LEU 262 HD13 -0.08 0.01 0.02 -0.04 0.93 0.84 3d5qB1 LEU 262 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 3d5qB1 TRP 263 H -0.20 -0.02 -0.46 -0.55 7.97 6.74 3d5qB1 TRP 263 HA -0.03 0.15 0.51 -0.75 4.62 4.50 3d5qB1 TRP 263 HB2 -0.02 -0.29 0.15 -0.04 3.23 3.03 3d5qB1 TRP 263 HB3 -0.02 0.09 0.02 -0.04 3.23 3.29 3d5qB1 TRP 263 HD1 -0.01 0.06 0.00 -0.04 7.22 7.23 3d5qB1 TRP 263 HE1 -0.01 0.05 -0.01 -0.04 10.20 10.19 3d5qB1 TRP 263 HE3 -0.01 -0.08 0.05 -0.04 7.59 7.50 3d5qB1 TRP 263 HZ2 -0.00 0.04 0.00 -0.04 7.44 7.44 3d5qB1 TRP 263 HZ3 0.00 -0.02 0.03 -0.04 7.13 7.10 3d5qB1 TRP 263 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 3d5qB1 THR 264 H 0.38 0.05 -0.01 -0.55 8.28 8.16 3d5qB1 THR 264 HA 0.09 0.05 0.34 -0.75 4.39 4.11 3d5qB1 THR 264 HB 0.06 0.13 0.08 -0.04 4.32 4.55 3d5qB1 THR 264 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.11 3d5qB1 THR 265 H 0.02 0.32 -0.36 -0.55 8.28 7.71 3d5qB1 THR 265 HA -0.01 -0.03 0.09 -0.75 4.39 3.69 3d5qB1 THR 265 HB 0.03 -0.06 -0.11 -0.04 4.32 4.14 3d5qB1 THR 265 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.91 3d5qB1 LEU 266 H 0.01 0.73 -0.66 -0.55 8.37 7.90 3d5qB1 LEU 266 HA -0.09 0.13 0.71 -0.75 4.35 4.35 3d5qB1 LEU 266 HB2 0.03 0.20 0.19 -0.04 1.64 2.02 3d5qB1 LEU 266 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.53 3d5qB1 LEU 266 HG -0.01 -0.02 -0.04 -0.04 1.64 1.52 3d5qB1 LEU 266 HD13 0.03 0.00 0.06 -0.04 0.93 0.97 3d5qB1 LEU 266 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 3d5qB1 LEU 267 H -0.02 0.00 0.03 -0.55 8.37 7.84 3d5qB1 LEU 267 HA -0.05 0.19 0.67 -0.75 4.35 4.41 3d5qB1 LEU 267 HB2 -0.02 0.01 0.16 -0.04 1.64 1.75 3d5qB1 LEU 267 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 3d5qB1 LEU 267 HG -0.01 0.06 -0.19 -0.04 1.64 1.46 3d5qB1 LEU 267 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3d5qB1 LEU 267 HD23 0.04 -0.07 -0.11 -0.04 0.89 0.71 3d5qB1 ILE 268 H -0.17 0.13 -0.70 -0.55 8.25 6.96 3d5qB1 ILE 268 HA -0.06 0.06 0.34 -0.75 4.18 3.77 3d5qB1 ILE 268 HB -0.09 0.09 -0.10 -0.04 1.89 1.75 3d5qB1 ILE 268 HG12 0.03 -0.10 -0.13 -0.04 1.49 1.25 3d5qB1 ILE 268 HG13 0.05 0.00 -0.19 -0.04 1.21 1.04 3d5qB1 ILE 268 HG23 -0.60 0.03 -0.17 -0.04 0.93 0.16 3d5qB1 ILE 268 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 3d5qB1 ARG 269 H -0.38 0.12 -0.11 -0.55 8.46 7.53 3d5qB1 ARG 269 HA -0.05 0.04 0.47 -0.75 4.34 4.05 3d5qB1 ARG 269 HB2 0.03 0.00 0.04 -0.04 1.90 1.93 3d5qB1 ARG 269 HB3 -0.38 0.03 0.08 -0.04 1.80 1.50 3d5qB1 ARG 269 HG2 -0.08 0.06 -0.04 -0.04 1.67 1.56 3d5qB1 ARG 269 HG3 -0.05 -0.03 -0.57 -0.04 1.67 0.98 3d5qB1 ARG 269 HD2 0.00 -0.07 -0.27 -0.04 3.22 2.84 3d5qB1 ARG 269 HD3 0.05 0.01 -0.09 -0.04 3.22 3.16 3d5qB1 ASN 270 H 0.02 0.15 0.13 -0.55 8.53 8.28 3d5qB1 ASN 270 HA -0.01 0.30 1.00 -0.75 4.76 5.29 3d5qB1 ASN 270 HB2 0.00 0.17 0.01 -0.04 2.88 3.02 3d5qB1 ASN 270 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 3d5qB1 ASN 270 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 3d5qB1 ASN 270 HD22 0.02 0.12 0.02 -0.04 7.74 7.86 3d5qB1 PRO 271 HA 0.00 0.11 0.52 -0.51 4.44 4.57 3d5qB1 PRO 271 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 3d5qB1 PRO 271 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 3d5qB1 PRO 271 HG2 -0.01 0.06 0.06 -0.04 2.03 2.09 3d5qB1 PRO 271 HG3 -0.02 0.12 -0.02 -0.04 2.03 2.07 3d5qB1 PRO 271 HD2 -0.00 -0.01 0.23 -0.04 3.68 3.86 3d5qB1 PRO 271 HD3 -0.02 0.50 0.28 -0.04 3.65 4.37 3d5qB1 SER 272 H 0.01 0.20 -0.00 -0.55 8.46 8.12 3d5qB1 SER 272 HA 0.02 0.11 0.51 -0.75 4.49 4.38 3d5qB1 SER 272 HB2 0.02 0.02 0.00 -0.04 3.95 3.96 3d5qB1 SER 272 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 3d5qB1 ARG 273 H 0.03 0.08 -0.33 -0.55 8.46 7.69 3d5qB1 ARG 273 HA 0.05 0.05 0.39 -0.75 4.34 4.08 3d5qB1 ARG 273 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 3d5qB1 ARG 273 HB3 0.03 0.25 0.12 -0.04 1.80 2.15 3d5qB1 ARG 273 HG2 0.03 0.05 -0.20 -0.04 1.67 1.51 3d5qB1 ARG 273 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 3d5qB1 ARG 273 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 3d5qB1 ARG 273 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3d5qB1 LYS 274 H 0.03 0.26 -0.09 -0.55 8.42 8.07 3d5qB1 LYS 274 HA 0.06 0.07 0.34 -0.75 4.32 4.03 3d5qB1 LYS 274 HB2 0.02 0.01 0.14 -0.04 1.87 2.01 3d5qB1 LYS 274 HB3 0.00 0.05 0.10 -0.04 1.79 1.89 3d5qB1 LYS 274 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.44 3d5qB1 LYS 274 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 3d5qB1 LYS 274 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 3d5qB1 LYS 274 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 3d5qB1 LYS 274 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3d5qB1 LYS 274 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 3d5qB1 ILE 275 H 0.03 0.57 -0.29 -0.55 8.25 8.02 3d5qB1 ILE 275 HA 0.05 0.03 0.48 -0.75 4.18 3.99 3d5qB1 ILE 275 HB 0.04 0.14 0.28 -0.04 1.89 2.30 3d5qB1 ILE 275 HG12 -0.00 0.29 0.09 -0.04 1.49 1.82 3d5qB1 ILE 275 HG13 -0.00 -0.07 0.02 -0.04 1.21 1.12 3d5qB1 ILE 275 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.80 3d5qB1 ILE 275 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.73 3d5qB1 LEU 276 H 0.08 0.82 0.12 -0.55 8.37 8.85 3d5qB1 LEU 276 HA 0.16 -0.04 0.37 -0.75 4.35 4.08 3d5qB1 LEU 276 HB2 0.09 0.06 0.17 -0.04 1.64 1.92 3d5qB1 LEU 276 HB3 0.16 -0.00 -0.04 -0.04 1.64 1.71 3d5qB1 LEU 276 HG 0.10 -0.01 0.05 -0.04 1.64 1.74 3d5qB1 LEU 276 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 3d5qB1 LEU 276 HD23 0.23 -0.01 0.02 -0.04 0.89 1.10 3d5qB1 GLU 277 H 0.12 0.62 -0.30 -0.55 8.60 8.49 3d5qB1 GLU 277 HA 0.12 0.02 0.35 -0.75 4.29 4.02 3d5qB1 GLU 277 HB2 0.10 0.10 0.08 -0.04 2.09 2.33 3d5qB1 GLU 277 HB3 0.07 -0.02 0.00 -0.04 1.99 2.00 3d5qB1 GLU 277 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 3d5qB1 GLU 277 HG3 0.06 0.10 0.02 -0.04 2.34 2.48 3d5qB1 PHE 278 H 0.24 0.41 -0.23 -0.55 8.34 8.20 3d5qB1 PHE 278 HA 0.02 -0.01 0.49 -0.75 4.62 4.37 3d5qB1 PHE 278 HB2 0.02 0.17 0.23 -0.04 3.15 3.53 3d5qB1 PHE 278 HB3 0.01 0.04 0.22 -0.04 3.06 3.29 3d5qB1 PHE 278 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 3d5qB1 PHE 278 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 3d5qB1 PHE 278 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 3d5qB1 LEU 279 H 0.17 0.65 0.04 -0.55 8.37 8.68 3d5qB1 LEU 279 HA -0.04 -0.01 0.42 -0.75 4.35 3.97 3d5qB1 LEU 279 HB2 -0.11 0.06 0.20 -0.04 1.64 1.75 3d5qB1 LEU 279 HB3 -0.30 -0.01 0.03 -0.04 1.64 1.33 3d5qB1 LEU 279 HG 0.07 0.13 -0.03 -0.04 1.64 1.77 3d5qB1 LEU 279 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3d5qB1 LEU 279 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 3d5qB1 TYR 280 H 0.06 0.43 -0.06 -0.55 8.29 8.18 3d5qB1 TYR 280 HA -0.00 0.13 0.20 -0.75 4.56 4.13 3d5qB1 TYR 280 HB2 -0.00 0.09 0.04 -0.04 3.06 3.15 3d5qB1 TYR 280 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.98 3d5qB1 TYR 280 HD2 0.02 0.24 0.08 -0.04 7.15 7.45 3d5qB1 TYR 280 HE2 0.02 -0.05 0.02 -0.04 6.85 6.79 3d5qB1 SER 281 H -0.03 0.11 -1.41 -0.55 8.46 6.58 3d5qB1 SER 281 HA -0.06 0.02 0.54 -0.75 4.49 4.23 3d5qB1 SER 281 HB2 -0.04 0.31 0.22 -0.04 3.95 4.39 3d5qB1 SER 281 HB3 -0.29 0.13 0.40 -0.04 3.93 4.13 3d5qB1 THR 282 H -0.32 0.21 0.17 -0.55 8.28 7.80 3d5qB1 THR 282 HA -0.08 0.03 0.33 -0.75 4.39 3.92 3d5qB1 THR 282 HB -0.11 -0.02 0.10 -0.04 4.32 4.25 3d5qB1 THR 282 HG23 -0.16 -0.00 0.09 -0.04 1.22 1.11 3d5qB1 SER 283 H -0.09 0.35 -0.57 -0.55 8.46 7.61 3d5qB1 SER 283 HA 0.05 0.11 0.85 -0.75 4.49 4.74 3d5qB1 SER 283 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 3d5qB1 SER 283 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.79 3d5qB1 TYR 284 H 0.23 0.22 -0.41 -0.55 8.29 7.78 3d5qB1 TYR 284 HA 0.00 0.12 0.23 -0.75 4.56 4.16 3d5qB1 TYR 284 HB2 -0.00 -0.05 -0.23 -0.04 3.06 2.73 3d5qB1 TYR 284 HB3 0.01 -0.06 0.05 -0.04 2.98 2.95 3d5qB1 TYR 284 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 3d5qB1 TYR 284 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79