============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 13 0.840 31.377 34.371 -17.547 -99.200 -91.000 TYR 21 0.840 46.098 33.347 -13.729 -99.200 -91.000 HIS 25 0.900 53.022 27.023 -12.897 -99.200 -91.000 HIS 27 0.900 58.223 25.017 -13.045 -99.200 -91.000 HIS 50 0.900 34.969 31.012 -21.409 -99.200 -91.000 PHE 70 1.000 37.487 13.030 -18.066 -99.200 -91.000 PHE 78 1.000 44.129 24.491 -10.160 -99.200 -91.000 HIS 83 0.900 26.452 24.434 -2.577 -99.200 -91.000 HIS 87 0.900 29.091 16.846 0.343 -99.200 -91.000 PHE 93 1.000 38.366 14.323 -9.734 -99.200 -91.000 PHE 101 1.000 45.822 23.205 -5.202 -99.200 -91.000 PHE 107 1.000 35.092 19.309 0.713 -99.200 -91.000 PHE 114 1.000 30.070 28.109 6.162 -99.200 -91.000 TYR 115 0.840 30.011 23.337 4.819 -99.200 -91.000 TYR 118 0.840 24.855 31.510 6.711 -99.200 -91.000 TYR 119 0.840 27.902 27.261 1.203 -99.200 -91.000 PHE 121 1.000 26.546 20.820 1.648 -99.200 -91.000 HIS 123 0.900 31.274 18.726 4.233 -99.200 -91.000 TYR 125 0.840 32.248 13.218 1.578 -99.200 -91.000 TYR 134 0.840 39.411 30.374 4.166 -99.200 -91.000 TRP 139 1.040 46.830 36.926 6.183 -99.200 -91.000 TRP6 139 1.020 48.332 37.837 7.778 -99.200 -91.000 TYR 156 0.840 31.235 40.026 -3.089 -99.200 -91.000 TRP 178 1.040 28.746 43.020 15.428 -99.200 -91.000 TRP6 178 1.020 27.124 41.557 14.535 -99.200 -91.000 PHE 200 1.000 24.485 45.685 -20.998 -99.200 -91.000 TYR 208 0.840 24.747 40.195 -4.727 -99.200 -91.000 PHE 211 1.000 21.173 42.719 8.154 -99.200 -91.000 HIS 213 0.900 27.099 36.398 -0.805 -99.200 -91.000 HIS 215 0.900 31.343 34.694 -0.914 -99.200 -91.000 HIS 222 0.900 38.103 30.472 7.633 -99.200 -91.000 PHE 229 1.000 29.935 40.305 1.838 -99.200 -91.000 HIS 232 0.900 26.280 47.274 -2.150 -99.200 -91.000 PHE 236 1.000 32.102 46.921 -11.640 -99.200 -91.000 TYR 265 0.840 48.702 42.099 3.900 -99.200 -91.000 HIS 267 0.900 59.928 41.740 3.205 -99.200 -91.000 TYR 274 0.840 47.026 52.198 -4.010 -99.200 -91.000 PHE 289 1.000 49.965 42.680 -8.662 -99.200 -91.000 PHE 294 1.000 45.840 52.991 6.816 -99.200 -91.000 HIS 300 0.900 33.986 56.338 13.674 -99.200 -91.000 PHE 326 1.000 51.498 20.233 -6.106 -99.200 -91.000 TYR 328 0.840 55.818 24.191 -9.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dr3A1 ALA 0 HA 0.02 -0.11 0.21 -0.75 4.34 3.71 3dr3A1 ALA 0 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 3dr3A1 MET 1 H 0.02 0.13 0.12 -0.55 8.47 8.19 3dr3A1 MET 1 HA 0.03 0.33 0.81 -0.75 4.52 4.94 3dr3A1 MET 1 HB2 0.00 -0.10 -0.09 -0.04 2.15 1.92 3dr3A1 MET 1 HB3 -0.01 -0.02 -0.29 -0.04 2.03 1.67 3dr3A1 MET 1 HG2 0.05 0.14 -0.09 -0.04 2.63 2.68 3dr3A1 MET 1 HG3 0.04 -0.07 -0.43 -0.04 2.56 2.05 3dr3A1 MET 1 HE3 -0.02 -0.03 -0.39 -0.04 2.10 1.62 3dr3A1 LEU 2 H -0.05 0.77 0.36 -0.55 8.37 8.90 3dr3A1 LEU 2 HA -0.08 0.06 0.72 -0.75 4.35 4.30 3dr3A1 LEU 2 HB2 -0.18 -0.05 0.17 -0.04 1.64 1.55 3dr3A1 LEU 2 HB3 -0.26 -0.02 0.00 -0.04 1.64 1.32 3dr3A1 LEU 2 HG -0.04 0.16 0.06 -0.04 1.64 1.77 3dr3A1 LEU 2 HD13 -0.68 -0.01 -0.07 -0.04 0.93 0.13 3dr3A1 LEU 2 HD23 -0.18 0.01 -0.09 -0.04 0.89 0.58 3dr3A1 ASN 3 H -0.04 0.19 0.28 -0.55 8.53 8.42 3dr3A1 ASN 3 HA -0.02 0.16 0.71 -0.75 4.76 4.86 3dr3A1 ASN 3 HB2 -0.01 0.06 0.39 -0.04 2.88 3.29 3dr3A1 ASN 3 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 3dr3A1 ASN 3 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 3dr3A1 ASN 3 HD22 0.02 0.33 0.02 -0.04 7.74 8.07 3dr3A1 THR 4 H -0.00 0.38 0.40 -0.55 8.28 8.51 3dr3A1 THR 4 HA -0.03 0.27 1.01 -0.75 4.39 4.89 3dr3A1 THR 4 HB 0.02 -0.02 -0.08 -0.04 4.32 4.21 3dr3A1 THR 4 HG23 0.18 -0.03 -0.28 -0.04 1.22 1.05 3dr3A1 LEU 5 H -0.04 0.77 0.41 -0.55 8.37 8.95 3dr3A1 LEU 5 HA -0.01 0.10 0.97 -0.75 4.35 4.67 3dr3A1 LEU 5 HB2 -0.01 0.12 0.05 -0.04 1.64 1.76 3dr3A1 LEU 5 HB3 -0.15 0.01 0.20 -0.04 1.64 1.66 3dr3A1 LEU 5 HG -0.17 -0.12 -0.37 -0.04 1.64 0.94 3dr3A1 LEU 5 HD13 -0.08 0.05 -0.07 -0.04 0.93 0.80 3dr3A1 LEU 5 HD23 -0.20 0.02 -0.16 -0.04 0.89 0.50 3dr3A1 ILE 6 H -0.03 0.56 0.30 -0.55 8.25 8.53 3dr3A1 ILE 6 HA 0.07 0.19 1.07 -0.75 4.18 4.75 3dr3A1 ILE 6 HB -0.01 -0.02 0.18 -0.04 1.89 1.99 3dr3A1 ILE 6 HG12 0.11 0.01 -0.14 -0.04 1.49 1.43 3dr3A1 ILE 6 HG13 0.09 -0.00 -0.50 -0.04 1.21 0.75 3dr3A1 ILE 6 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3dr3A1 ILE 6 HD13 -0.04 0.00 -0.21 -0.04 0.88 0.59 3dr3A1 VAL 7 H -0.02 0.73 0.28 -0.55 8.24 8.67 3dr3A1 VAL 7 HA -0.08 0.04 0.74 -0.75 4.13 4.08 3dr3A1 VAL 7 HB -0.03 -0.02 0.11 -0.04 2.12 2.14 3dr3A1 VAL 7 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3dr3A1 VAL 7 HG23 -0.19 0.04 -0.17 -0.04 0.95 0.58 3dr3A1 GLY 8 H -0.03 0.29 0.14 -0.55 8.43 8.29 3dr3A1 GLY 8 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.82 3dr3A1 GLY 8 HA3 0.01 0.25 0.59 -0.51 4.01 4.35 3dr3A1 ALA 9 H -0.03 0.34 -0.02 -0.55 8.40 8.15 3dr3A1 ALA 9 HA -0.03 0.03 0.17 -0.75 4.34 3.76 3dr3A1 ALA 9 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.40 3dr3A1 SER 10 H 0.00 0.01 -0.40 -0.55 8.46 7.53 3dr3A1 SER 10 HA 0.15 0.20 0.40 -0.75 4.49 4.48 3dr3A1 SER 10 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 3dr3A1 SER 10 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.86 3dr3A1 GLY 11 H -0.00 0.32 -0.24 -0.55 8.43 7.95 3dr3A1 GLY 11 HA2 -0.12 0.12 0.62 -0.51 4.01 4.12 3dr3A1 GLY 11 HA3 -0.05 0.00 0.39 -0.51 4.01 3.85 3dr3A1 TYR 12 H -0.11 0.07 0.21 -0.55 8.29 7.91 3dr3A1 TYR 12 HA -0.05 0.20 0.39 -0.75 4.56 4.35 3dr3A1 TYR 12 HB2 0.02 -0.01 0.16 -0.04 3.06 3.19 3dr3A1 TYR 12 HB3 0.00 0.01 -0.00 -0.04 2.98 2.95 3dr3A1 TYR 12 HD2 0.10 0.09 -0.01 -0.04 7.15 7.29 3dr3A1 TYR 12 HE2 0.07 0.14 -0.07 -0.04 6.85 6.95 3dr3A1 ALA 13 H 0.09 0.09 0.03 -0.55 8.40 8.06 3dr3A1 ALA 13 HA 0.01 0.10 0.60 -0.75 4.34 4.29 3dr3A1 ALA 13 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 3dr3A1 GLY 14 H -0.01 0.02 -0.35 -0.55 8.43 7.53 3dr3A1 GLY 14 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 3dr3A1 GLY 14 HA3 -0.05 0.16 0.23 -0.51 4.01 3.84 3dr3A1 ALA 15 H -0.19 0.45 -0.23 -0.55 8.40 7.88 3dr3A1 ALA 15 HA -0.22 0.05 0.42 -0.75 4.34 3.84 3dr3A1 ALA 15 HB3 -0.64 0.03 0.05 -0.04 1.41 0.81 3dr3A1 GLU 16 H -0.13 0.29 -0.29 -0.55 8.60 7.92 3dr3A1 GLU 16 HA -0.27 0.06 0.52 -0.75 4.29 3.85 3dr3A1 GLU 16 HB2 -0.10 0.09 0.18 -0.04 2.09 2.22 3dr3A1 GLU 16 HB3 -0.23 -0.04 0.02 -0.04 1.99 1.70 3dr3A1 GLU 16 HG2 -0.08 0.22 0.09 -0.04 2.34 2.52 3dr3A1 GLU 16 HG3 -0.08 -0.16 -0.05 -0.04 2.34 2.02 3dr3A1 LEU 17 H -0.13 0.47 -0.07 -0.55 8.37 8.09 3dr3A1 LEU 17 HA -0.13 0.04 0.51 -0.75 4.35 4.01 3dr3A1 LEU 17 HB2 -0.16 0.13 0.15 -0.04 1.64 1.72 3dr3A1 LEU 17 HB3 -0.34 -0.01 -0.08 -0.04 1.64 1.17 3dr3A1 LEU 17 HG -0.15 -0.01 -0.00 -0.04 1.64 1.44 3dr3A1 LEU 17 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.62 3dr3A1 LEU 17 HD23 -0.71 0.01 -0.02 -0.04 0.89 0.14 3dr3A1 VAL 18 H -0.13 0.61 -0.06 -0.55 8.24 8.11 3dr3A1 VAL 18 HA -0.07 -0.01 0.39 -0.75 4.13 3.69 3dr3A1 VAL 18 HB -0.10 0.17 0.12 -0.04 2.12 2.28 3dr3A1 VAL 18 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3dr3A1 VAL 18 HG23 -0.06 0.07 0.01 -0.04 0.95 0.93 3dr3A1 THR 19 H -0.17 0.38 -0.29 -0.55 8.28 7.65 3dr3A1 THR 19 HA -0.10 0.02 0.36 -0.75 4.39 3.92 3dr3A1 THR 19 HB -0.41 0.09 0.11 -0.04 4.32 4.08 3dr3A1 THR 19 HG23 -0.18 -0.00 -0.09 -0.04 1.22 0.91 3dr3A1 TYR 20 H -0.15 0.37 -0.16 -0.55 8.29 7.80 3dr3A1 TYR 20 HA -0.06 0.15 0.41 -0.75 4.56 4.30 3dr3A1 TYR 20 HB2 -0.15 0.03 0.12 -0.04 3.06 3.02 3dr3A1 TYR 20 HB3 -0.07 -0.01 -0.11 -0.04 2.98 2.75 3dr3A1 TYR 20 HD2 -0.11 0.11 -0.13 -0.04 7.15 6.98 3dr3A1 TYR 20 HE2 -0.09 -0.06 -0.06 -0.04 6.85 6.60 3dr3A1 VAL 21 H 0.00 0.56 -0.09 -0.55 8.24 8.16 3dr3A1 VAL 21 HA 0.04 0.03 0.28 -0.75 4.13 3.73 3dr3A1 VAL 21 HB -0.04 0.02 0.03 -0.04 2.12 2.09 3dr3A1 VAL 21 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.63 3dr3A1 VAL 21 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 3dr3A1 ASN 22 H -0.01 0.52 -0.15 -0.55 8.53 8.34 3dr3A1 ASN 22 HA -0.01 -0.03 0.42 -0.75 4.76 4.39 3dr3A1 ASN 22 HB2 -0.02 -0.10 0.11 -0.04 2.88 2.83 3dr3A1 ASN 22 HB3 -0.02 0.09 0.11 -0.04 2.79 2.93 3dr3A1 ASN 22 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 3dr3A1 ASN 22 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.56 3dr3A1 ARG 23 H 0.02 0.31 -0.36 -0.55 8.46 7.87 3dr3A1 ARG 23 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 3dr3A1 ARG 23 HB2 0.01 0.25 0.22 -0.04 1.90 2.34 3dr3A1 ARG 23 HB3 0.04 0.08 0.09 -0.04 1.80 1.98 3dr3A1 ARG 23 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.54 3dr3A1 ARG 23 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 3dr3A1 ARG 23 HD2 -0.01 -0.10 -0.00 -0.04 3.22 3.07 3dr3A1 ARG 23 HD3 -0.01 0.08 0.02 -0.04 3.22 3.27 3dr3A1 HIS 24 H 0.09 0.30 -0.35 -0.55 8.41 7.91 3dr3A1 HIS 24 HA -0.11 -0.08 0.31 -0.75 4.63 4.00 3dr3A1 HIS 24 HB2 -0.05 0.14 0.11 -0.04 3.26 3.41 3dr3A1 HIS 24 HB3 -0.08 0.07 0.15 -0.04 3.20 3.30 3dr3A1 HIS 24 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.78 3dr3A1 HIS 24 HE1 -0.57 0.02 -0.07 -0.04 7.75 7.09 3dr3A1 PRO 25 HA -0.16 0.16 0.45 -0.51 4.44 4.39 3dr3A1 PRO 25 HB2 -0.94 0.01 -0.04 -0.04 2.28 1.27 3dr3A1 PRO 25 HB3 -0.30 0.00 0.14 -0.04 2.02 1.82 3dr3A1 PRO 25 HG2 -0.41 -0.06 0.09 -0.04 2.03 1.60 3dr3A1 PRO 25 HG3 -0.25 0.06 0.13 -0.04 2.03 1.94 3dr3A1 PRO 25 HD2 -0.74 0.00 0.15 -0.04 3.68 3.05 3dr3A1 PRO 25 HD3 -0.38 0.14 0.25 -0.04 3.65 3.62 3dr3A1 HIS 26 H 0.30 0.02 -0.33 -0.55 8.41 7.86 3dr3A1 HIS 26 HA -0.09 0.30 0.95 -0.75 4.63 5.04 3dr3A1 HIS 26 HB2 -0.78 -0.05 0.01 -0.04 3.26 2.40 3dr3A1 HIS 26 HB3 -0.33 0.06 0.17 -0.04 3.20 3.06 3dr3A1 HIS 26 HD2 -0.05 0.18 -0.05 -0.04 6.97 7.01 3dr3A1 HIS 26 HE1 -0.04 -0.08 0.00 -0.04 7.75 7.58 3dr3A1 MET 27 H -0.04 0.49 -0.17 -0.55 8.47 8.21 3dr3A1 MET 27 HA -0.09 0.11 1.03 -0.75 4.52 4.81 3dr3A1 MET 27 HB2 -0.14 0.10 -0.00 -0.04 2.15 2.06 3dr3A1 MET 27 HB3 -0.11 0.00 -0.01 -0.04 2.03 1.87 3dr3A1 MET 27 HG2 -0.30 0.08 -0.21 -0.04 2.63 2.16 3dr3A1 MET 27 HG3 -0.87 -0.17 -0.37 -0.04 2.56 1.11 3dr3A1 MET 27 HE3 -0.07 -0.01 -0.13 -0.04 2.10 1.86 3dr3A1 ASN 28 H -0.04 0.54 0.24 -0.55 8.53 8.72 3dr3A1 ASN 28 HA -0.01 0.20 0.12 -0.75 4.76 4.31 3dr3A1 ASN 28 HB2 -0.01 -0.13 0.16 -0.04 2.88 2.86 3dr3A1 ASN 28 HB3 -0.01 0.25 0.17 -0.04 2.79 3.16 3dr3A1 ASN 28 HD21 -0.00 -0.04 -0.14 -0.04 7.03 6.81 3dr3A1 ASN 28 HD22 -0.01 0.08 -0.11 -0.04 7.74 7.66 3dr3A1 ILE 29 H -0.00 0.17 0.11 -0.55 8.25 7.98 3dr3A1 ILE 29 HA 0.01 0.27 0.66 -0.75 4.18 4.37 3dr3A1 ILE 29 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 3dr3A1 ILE 29 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 3dr3A1 ILE 29 HG13 -0.00 0.02 -0.15 -0.04 1.21 1.03 3dr3A1 ILE 29 HG23 0.01 0.00 -0.24 -0.04 0.93 0.66 3dr3A1 ILE 29 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3dr3A1 THR 30 H 0.02 0.47 0.30 -0.55 8.28 8.53 3dr3A1 THR 30 HA 0.04 0.13 0.66 -0.75 4.39 4.47 3dr3A1 THR 30 HB 0.08 0.03 -0.02 -0.04 4.32 4.38 3dr3A1 THR 30 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 3dr3A1 ALA 31 H 0.04 0.22 0.22 -0.55 8.40 8.33 3dr3A1 ALA 31 HA 0.05 0.15 0.59 -0.75 4.34 4.38 3dr3A1 ALA 31 HB3 0.13 0.03 -0.11 -0.04 1.41 1.42 3dr3A1 LEU 32 H -0.01 0.34 0.18 -0.55 8.37 8.33 3dr3A1 LEU 32 HA -0.06 0.25 0.93 -0.75 4.35 4.71 3dr3A1 LEU 32 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 3dr3A1 LEU 32 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.50 3dr3A1 LEU 32 HG -0.00 -0.01 -0.18 -0.04 1.64 1.40 3dr3A1 LEU 32 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 3dr3A1 LEU 32 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 3dr3A1 THR 33 H -0.12 0.46 0.35 -0.55 8.28 8.42 3dr3A1 THR 33 HA -0.16 0.40 1.20 -0.75 4.39 5.08 3dr3A1 THR 33 HB -0.29 0.14 0.09 -0.04 4.32 4.22 3dr3A1 THR 33 HG23 -0.78 0.03 -0.25 -0.04 1.22 0.17 3dr3A1 VAL 34 H -0.06 0.68 0.18 -0.55 8.24 8.49 3dr3A1 VAL 34 HA -0.02 0.01 0.64 -0.75 4.13 4.01 3dr3A1 VAL 34 HB -0.01 -0.13 0.11 -0.04 2.12 2.05 3dr3A1 VAL 34 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 3dr3A1 VAL 34 HG23 -0.00 0.04 -0.39 -0.04 0.95 0.56 3dr3A1 SER 35 H -0.00 0.06 0.14 -0.55 8.46 8.11 3dr3A1 SER 35 HA 0.01 0.21 0.57 -0.75 4.49 4.53 3dr3A1 SER 35 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 3dr3A1 SER 35 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 3dr3A1 ALA 36 H 0.02 0.21 0.21 -0.55 8.40 8.30 3dr3A1 ALA 36 HA 0.04 0.03 0.17 -0.75 4.34 3.83 3dr3A1 ALA 36 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 3dr3A1 GLN 37 H 0.01 0.01 -0.24 -0.55 8.47 7.71 3dr3A1 GLN 37 HA 0.01 0.31 0.84 -0.75 4.36 4.77 3dr3A1 GLN 37 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 3dr3A1 GLN 37 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 3dr3A1 GLN 37 HG2 0.01 -0.11 -0.03 -0.04 2.40 2.23 3dr3A1 GLN 37 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 3dr3A1 GLN 37 HE21 0.01 0.05 -0.09 -0.04 6.97 6.91 3dr3A1 GLN 37 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 3dr3A1 SER 38 H 0.01 0.57 -0.39 -0.55 8.46 8.11 3dr3A1 SER 38 HA 0.00 0.02 0.40 -0.75 4.49 4.16 3dr3A1 SER 38 HB2 0.00 -0.16 0.12 -0.04 3.95 3.87 3dr3A1 SER 38 HB3 0.00 0.16 0.04 -0.04 3.93 4.09 3dr3A1 ASN 39 H -0.00 0.12 0.20 -0.55 8.53 8.30 3dr3A1 ASN 39 HA 0.00 0.19 0.48 -0.75 4.76 4.68 3dr3A1 ASN 39 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.88 3dr3A1 ASN 39 HB3 -0.00 0.05 0.13 -0.04 2.79 2.92 3dr3A1 ASN 39 HD21 -0.00 0.03 0.06 -0.04 7.03 7.08 3dr3A1 ASN 39 HD22 -0.00 -0.07 0.10 -0.04 7.74 7.72 3dr3A1 ASP 40 H -0.00 -0.09 -0.45 -0.55 8.40 7.31 3dr3A1 ASP 40 HA -0.01 0.23 0.59 -0.75 4.63 4.69 3dr3A1 ASP 40 HB2 -0.01 -0.10 -0.04 -0.04 2.71 2.52 3dr3A1 ASP 40 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 3dr3A1 ALA 41 H 0.01 0.26 -0.37 -0.55 8.40 7.75 3dr3A1 ALA 41 HA 0.01 0.03 0.28 -0.75 4.34 3.90 3dr3A1 ALA 41 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3dr3A1 GLY 42 H 0.02 0.77 0.35 -0.55 8.43 9.02 3dr3A1 GLY 42 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 3dr3A1 GLY 42 HA3 0.02 0.09 0.55 -0.51 4.01 4.15 3dr3A1 LYS 43 H 0.01 0.45 -0.46 -0.55 8.42 7.87 3dr3A1 LYS 43 HA 0.00 0.04 0.62 -0.75 4.32 4.24 3dr3A1 LYS 43 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 3dr3A1 LYS 43 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.76 3dr3A1 LYS 43 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 3dr3A1 LYS 43 HG3 -0.00 0.12 -0.09 -0.04 1.46 1.44 3dr3A1 LYS 43 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.55 3dr3A1 LYS 43 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3dr3A1 LYS 43 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.92 3dr3A1 LYS 43 HE3 -0.00 0.21 0.08 -0.04 2.99 3.23 3dr3A1 LEU 44 H 0.01 0.09 0.15 -0.55 8.37 8.06 3dr3A1 LEU 44 HA 0.01 0.23 0.63 -0.75 4.35 4.47 3dr3A1 LEU 44 HB2 0.01 -0.15 0.03 -0.04 1.64 1.49 3dr3A1 LEU 44 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 3dr3A1 LEU 44 HG 0.01 -0.04 0.06 -0.04 1.64 1.64 3dr3A1 LEU 44 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 3dr3A1 LEU 44 HD23 0.01 0.09 -0.11 -0.04 0.89 0.84 3dr3A1 ILE 45 H 0.02 0.75 0.09 -0.55 8.25 8.56 3dr3A1 ILE 45 HA 0.07 0.03 0.37 -0.75 4.18 3.90 3dr3A1 ILE 45 HB 0.03 0.05 -0.02 -0.04 1.89 1.91 3dr3A1 ILE 45 HG12 0.01 0.02 -0.08 -0.04 1.49 1.40 3dr3A1 ILE 45 HG13 0.10 -0.01 -0.15 -0.04 1.21 1.10 3dr3A1 ILE 45 HG23 0.02 0.04 -0.10 -0.04 0.93 0.84 3dr3A1 ILE 45 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 3dr3A1 SER 46 H 0.03 0.13 -0.20 -0.55 8.46 7.88 3dr3A1 SER 46 HA 0.05 0.26 0.25 -0.75 4.49 4.30 3dr3A1 SER 46 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.75 3dr3A1 SER 46 HB3 0.02 0.31 -0.16 -0.04 3.93 4.05 3dr3A1 ASP 47 H 0.01 0.22 -0.58 -0.55 8.40 7.50 3dr3A1 ASP 47 HA -0.01 0.09 0.54 -0.75 4.63 4.49 3dr3A1 ASP 47 HB2 -0.01 0.16 0.06 -0.04 2.71 2.88 3dr3A1 ASP 47 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 3dr3A1 LEU 48 H -0.04 0.30 -0.19 -0.55 8.37 7.90 3dr3A1 LEU 48 HA -0.15 0.09 0.63 -0.75 4.35 4.18 3dr3A1 LEU 48 HB2 -0.11 0.11 0.10 -0.04 1.64 1.70 3dr3A1 LEU 48 HB3 -0.55 -0.00 -0.04 -0.04 1.64 1.01 3dr3A1 LEU 48 HG -0.11 -0.03 0.01 -0.04 1.64 1.47 3dr3A1 LEU 48 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 3dr3A1 LEU 48 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3dr3A1 HIS 49 H 0.00 0.35 -0.19 -0.55 8.41 8.03 3dr3A1 HIS 49 HA 0.03 0.14 0.72 -0.75 4.63 4.77 3dr3A1 HIS 49 HB2 0.01 0.05 0.12 -0.04 3.26 3.40 3dr3A1 HIS 49 HB3 0.01 -0.08 0.09 -0.04 3.20 3.18 3dr3A1 HIS 49 HD2 0.01 0.07 -0.02 -0.04 6.97 6.98 3dr3A1 HIS 49 HE1 0.16 -0.15 -0.18 -0.04 7.75 7.53 3dr3A1 PRO 50 HA 0.02 0.15 0.52 -0.51 4.44 4.62 3dr3A1 PRO 50 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 3dr3A1 PRO 50 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 3dr3A1 PRO 50 HG2 -0.01 0.00 -0.00 -0.04 2.03 1.98 3dr3A1 PRO 50 HG3 -0.01 0.23 -0.07 -0.04 2.03 2.14 3dr3A1 PRO 50 HD2 0.02 0.04 0.05 -0.04 3.68 3.74 3dr3A1 PRO 50 HD3 -0.03 0.25 -0.63 -0.04 3.65 3.19 3dr3A1 GLN 51 H 0.04 0.08 -0.37 -0.55 8.47 7.68 3dr3A1 GLN 51 HA 0.00 0.11 0.55 -0.75 4.36 4.27 3dr3A1 GLN 51 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 3dr3A1 GLN 51 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 3dr3A1 GLN 51 HG2 -0.00 0.11 -0.30 -0.04 2.40 2.16 3dr3A1 GLN 51 HG3 -0.03 0.00 -0.09 -0.04 2.39 2.24 3dr3A1 GLN 51 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3dr3A1 GLN 51 HE22 -0.05 0.03 -0.09 -0.04 7.69 7.53 3dr3A1 LEU 52 H 0.03 0.46 -0.22 -0.55 8.37 8.09 3dr3A1 LEU 52 HA -0.01 0.16 0.62 -0.75 4.35 4.36 3dr3A1 LEU 52 HB2 0.03 0.16 0.07 -0.04 1.64 1.87 3dr3A1 LEU 52 HB3 0.00 -0.06 0.16 -0.04 1.64 1.70 3dr3A1 LEU 52 HG -0.02 -0.07 -0.10 -0.04 1.64 1.42 3dr3A1 LEU 52 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 3dr3A1 LEU 52 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3dr3A1 LYS 53 H 0.01 0.33 -0.27 -0.55 8.42 7.93 3dr3A1 LYS 53 HA 0.01 -0.09 0.44 -0.75 4.32 3.92 3dr3A1 LYS 53 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 3dr3A1 LYS 53 HB3 0.00 0.11 0.09 -0.04 1.79 1.95 3dr3A1 LYS 53 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 3dr3A1 LYS 53 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 3dr3A1 LYS 53 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3dr3A1 LYS 53 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 3dr3A1 LYS 53 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3dr3A1 LYS 53 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3dr3A1 GLY 54 H 0.00 0.06 0.09 -0.55 8.43 8.04 3dr3A1 GLY 54 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 3dr3A1 GLY 54 HA3 -0.00 0.10 0.44 -0.51 4.01 4.04 3dr3A1 ILE 55 H -0.00 0.43 -0.49 -0.55 8.25 7.64 3dr3A1 ILE 55 HA -0.01 0.16 0.82 -0.75 4.18 4.40 3dr3A1 ILE 55 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 3dr3A1 ILE 55 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 3dr3A1 ILE 55 HG13 -0.01 0.11 -0.39 -0.04 1.21 0.88 3dr3A1 ILE 55 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3dr3A1 ILE 55 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 3dr3A1 VAL 56 H -0.01 0.48 0.21 -0.55 8.24 8.37 3dr3A1 VAL 56 HA -0.01 0.20 0.78 -0.75 4.13 4.35 3dr3A1 VAL 56 HB -0.01 -0.04 0.08 -0.04 2.12 2.10 3dr3A1 VAL 56 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.81 3dr3A1 VAL 56 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.78 3dr3A1 GLU 57 H 0.00 0.24 0.03 -0.55 8.60 8.33 3dr3A1 GLU 57 HA 0.01 0.03 0.85 -0.75 4.29 4.42 3dr3A1 GLU 57 HB2 0.00 0.09 -0.00 -0.04 2.09 2.14 3dr3A1 GLU 57 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 3dr3A1 GLU 57 HG2 0.01 0.05 -0.19 -0.04 2.34 2.16 3dr3A1 GLU 57 HG3 0.00 -0.00 -0.48 -0.04 2.34 1.82 3dr3A1 LEU 58 H 0.01 0.07 -0.04 -0.55 8.37 7.87 3dr3A1 LEU 58 HA 0.02 0.16 0.45 -0.75 4.35 4.22 3dr3A1 LEU 58 HB2 0.01 -0.09 0.06 -0.04 1.64 1.57 3dr3A1 LEU 58 HB3 0.02 0.13 0.01 -0.04 1.64 1.75 3dr3A1 LEU 58 HG 0.01 0.01 0.04 -0.04 1.64 1.66 3dr3A1 LEU 58 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 3dr3A1 LEU 58 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 3dr3A1 PRO 59 HA 0.02 0.13 0.65 -0.51 4.44 4.72 3dr3A1 PRO 59 HB2 0.03 0.04 -0.11 -0.04 2.28 2.20 3dr3A1 PRO 59 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 3dr3A1 PRO 59 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 3dr3A1 PRO 59 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 3dr3A1 PRO 59 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 3dr3A1 PRO 59 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 3dr3A1 LEU 60 H 0.02 0.67 0.15 -0.55 8.37 8.66 3dr3A1 LEU 60 HA -0.00 0.18 0.62 -0.75 4.35 4.39 3dr3A1 LEU 60 HB2 0.01 0.10 0.06 -0.04 1.64 1.76 3dr3A1 LEU 60 HB3 -0.00 -0.15 -0.23 -0.04 1.64 1.22 3dr3A1 LEU 60 HG 0.02 0.06 -0.25 -0.04 1.64 1.42 3dr3A1 LEU 60 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 3dr3A1 LEU 60 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.58 3dr3A1 GLN 61 H -0.02 0.78 0.39 -0.55 8.47 9.07 3dr3A1 GLN 61 HA 0.07 0.16 0.81 -0.75 4.36 4.64 3dr3A1 GLN 61 HB2 0.04 -0.06 0.00 -0.04 2.15 2.09 3dr3A1 GLN 61 HB3 0.27 0.07 -0.00 -0.04 2.02 2.32 3dr3A1 GLN 61 HG2 0.09 -0.01 -0.25 -0.04 2.40 2.19 3dr3A1 GLN 61 HG3 0.07 0.12 -0.00 -0.04 2.39 2.54 3dr3A1 GLN 61 HE21 0.18 0.08 0.04 -0.04 6.97 7.23 3dr3A1 GLN 61 HE22 0.12 -0.08 0.08 -0.04 7.69 7.78 3dr3A1 PRO 62 HA 0.02 0.08 0.36 -0.51 4.44 4.39 3dr3A1 PRO 62 HB2 0.06 0.03 0.00 -0.04 2.28 2.32 3dr3A1 PRO 62 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 3dr3A1 PRO 62 HG2 0.09 -0.00 0.11 -0.04 2.03 2.19 3dr3A1 PRO 62 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 3dr3A1 PRO 62 HD2 0.10 0.11 0.23 -0.04 3.68 4.09 3dr3A1 PRO 62 HD3 0.05 0.12 0.23 -0.04 3.65 4.01 3dr3A1 MET 63 H 0.03 0.47 0.14 -0.55 8.47 8.56 3dr3A1 MET 63 HA 0.35 0.18 0.84 -0.75 4.52 5.15 3dr3A1 MET 63 HB2 -0.27 0.07 -0.13 -0.04 2.15 1.79 3dr3A1 MET 63 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.00 3dr3A1 MET 63 HG2 0.14 -0.01 -0.46 -0.04 2.63 2.25 3dr3A1 MET 63 HG3 0.38 0.04 -0.32 -0.04 2.56 2.62 3dr3A1 MET 63 HE3 0.22 -0.02 -0.14 -0.04 2.10 2.12 3dr3A1 SER 64 H 0.15 0.17 0.04 -0.55 8.46 8.27 3dr3A1 SER 64 HA 0.05 0.14 0.84 -0.75 4.49 4.77 3dr3A1 SER 64 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 3dr3A1 SER 64 HB3 0.04 -0.00 0.05 -0.04 3.93 3.97 3dr3A1 ASP 65 H 0.05 0.15 0.15 -0.55 8.40 8.21 3dr3A1 ASP 65 HA 0.00 0.17 0.81 -0.75 4.63 4.85 3dr3A1 ASP 65 HB2 -0.00 0.08 0.08 -0.04 2.71 2.82 3dr3A1 ASP 65 HB3 0.00 0.03 0.18 -0.04 2.70 2.87 3dr3A1 ILE 66 H -0.06 0.24 0.13 -0.55 8.25 8.01 3dr3A1 ILE 66 HA 0.16 0.10 0.13 -0.75 4.18 3.82 3dr3A1 ILE 66 HB -0.76 0.05 -0.00 -0.04 1.89 1.14 3dr3A1 ILE 66 HG12 -0.30 0.01 -0.02 -0.04 1.49 1.14 3dr3A1 ILE 66 HG13 -0.20 -0.02 -0.23 -0.04 1.21 0.72 3dr3A1 ILE 66 HG23 -0.24 0.02 -0.03 -0.04 0.93 0.64 3dr3A1 ILE 66 HD13 -0.61 0.03 -0.27 -0.04 0.88 -0.01 3dr3A1 SER 67 H -0.04 0.04 -0.40 -0.55 8.46 7.52 3dr3A1 SER 67 HA -0.03 0.12 0.44 -0.75 4.49 4.27 3dr3A1 SER 67 HB2 -0.04 0.09 0.06 -0.04 3.95 4.03 3dr3A1 SER 67 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 3dr3A1 GLU 68 H -0.05 0.27 -0.28 -0.55 8.60 7.99 3dr3A1 GLU 68 HA -0.23 0.10 0.53 -0.75 4.29 3.94 3dr3A1 GLU 68 HB2 -0.19 -0.09 0.12 -0.04 2.09 1.89 3dr3A1 GLU 68 HB3 -0.38 0.04 0.06 -0.04 1.99 1.66 3dr3A1 GLU 68 HG2 -1.35 0.05 -0.06 -0.04 2.34 0.94 3dr3A1 GLU 68 HG3 -0.39 0.01 0.09 -0.04 2.34 2.00 3dr3A1 PHE 69 H 0.11 0.32 -0.45 -0.55 8.34 7.78 3dr3A1 PHE 69 HA 0.07 0.25 0.79 -0.75 4.62 4.97 3dr3A1 PHE 69 HB2 0.21 -0.03 -0.07 -0.04 3.15 3.21 3dr3A1 PHE 69 HB3 0.13 -0.03 -0.05 -0.04 3.06 3.07 3dr3A1 PHE 69 HD2 0.07 -0.00 -0.15 -0.04 7.28 7.15 3dr3A1 PHE 69 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.28 3dr3A1 PHE 69 HZ 0.03 0.04 -0.17 -0.04 7.32 7.18 3dr3A1 SER 70 H 0.14 0.11 0.11 -0.55 8.46 8.27 3dr3A1 SER 70 HA 0.28 0.12 0.60 -0.75 4.49 4.74 3dr3A1 SER 70 HB2 0.12 0.05 -0.05 -0.04 3.95 4.03 3dr3A1 SER 70 HB3 0.17 -0.10 -0.03 -0.04 3.93 3.93 3dr3A1 PRO 71 HA 0.04 0.07 0.42 -0.51 4.44 4.45 3dr3A1 PRO 71 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 3dr3A1 PRO 71 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 3dr3A1 PRO 71 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 3dr3A1 PRO 71 HG3 0.00 -0.02 0.08 -0.04 2.03 2.04 3dr3A1 PRO 71 HD2 0.02 0.14 -0.20 -0.04 3.68 3.60 3dr3A1 PRO 71 HD3 0.03 -0.06 0.12 -0.04 3.65 3.70 3dr3A1 GLY 72 H 0.03 0.17 0.17 -0.55 8.43 8.25 3dr3A1 GLY 72 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 3dr3A1 GLY 72 HA3 0.02 0.04 0.31 -0.51 4.01 3.88 3dr3A1 VAL 73 H 0.06 0.41 -0.50 -0.55 8.24 7.65 3dr3A1 VAL 73 HA 0.02 -0.01 0.58 -0.75 4.13 3.96 3dr3A1 VAL 73 HB 0.09 0.10 0.05 -0.04 2.12 2.31 3dr3A1 VAL 73 HG13 -0.02 -0.07 -0.24 -0.04 0.97 0.60 3dr3A1 VAL 73 HG23 0.09 0.04 -0.14 -0.04 0.95 0.89 3dr3A1 ASP 74 H -0.02 0.27 0.33 -0.55 8.40 8.43 3dr3A1 ASP 74 HA 0.02 0.15 0.71 -0.75 4.63 4.76 3dr3A1 ASP 74 HB2 -0.12 0.04 0.22 -0.04 2.71 2.81 3dr3A1 ASP 74 HB3 -0.12 0.01 0.09 -0.04 2.70 2.65 3dr3A1 VAL 75 H -0.06 0.46 0.24 -0.55 8.24 8.33 3dr3A1 VAL 75 HA 0.02 0.37 0.97 -0.75 4.13 4.74 3dr3A1 VAL 75 HB -0.15 -0.06 0.02 -0.04 2.12 1.88 3dr3A1 VAL 75 HG13 -0.45 -0.02 -0.22 -0.04 0.97 0.24 3dr3A1 VAL 75 HG23 -0.22 0.01 -0.21 -0.04 0.95 0.49 3dr3A1 VAL 76 H -0.10 0.78 0.29 -0.55 8.24 8.66 3dr3A1 VAL 76 HA -0.19 0.22 0.95 -0.75 4.13 4.35 3dr3A1 VAL 76 HB -0.25 -0.04 0.01 -0.04 2.12 1.79 3dr3A1 VAL 76 HG13 -0.69 -0.05 -0.26 -0.04 0.97 -0.07 3dr3A1 VAL 76 HG23 -0.37 0.02 -0.23 -0.04 0.95 0.33 3dr3A1 PHE 77 H 0.04 0.62 0.26 -0.55 8.34 8.72 3dr3A1 PHE 77 HA 0.08 0.31 0.94 -0.75 4.62 5.20 3dr3A1 PHE 77 HB2 -0.03 -0.04 0.18 -0.04 3.15 3.21 3dr3A1 PHE 77 HB3 0.00 -0.06 -0.03 -0.04 3.06 2.93 3dr3A1 PHE 77 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 3dr3A1 PHE 77 HE2 -0.27 0.05 -0.25 -0.04 7.38 6.87 3dr3A1 PHE 77 HZ -0.36 0.05 -0.15 -0.04 7.32 6.83 3dr3A1 LEU 78 H 0.14 0.68 0.21 -0.55 8.37 8.85 3dr3A1 LEU 78 HA 0.04 0.18 1.01 -0.75 4.35 4.82 3dr3A1 LEU 78 HB2 0.10 -0.09 0.25 -0.04 1.64 1.87 3dr3A1 LEU 78 HB3 0.09 -0.10 0.01 -0.04 1.64 1.60 3dr3A1 LEU 78 HG -0.03 0.10 -0.25 -0.04 1.64 1.41 3dr3A1 LEU 78 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 3dr3A1 LEU 78 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 3dr3A1 ALA 79 H 0.06 0.75 0.06 -0.55 8.40 8.72 3dr3A1 ALA 79 HA 0.09 0.09 0.63 -0.75 4.34 4.40 3dr3A1 ALA 79 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3dr3A1 THR 80 H 0.10 0.35 -0.22 -0.55 8.28 7.96 3dr3A1 THR 80 HA 0.05 0.15 0.77 -0.75 4.39 4.61 3dr3A1 THR 80 HB 0.05 -0.05 0.01 -0.04 4.32 4.28 3dr3A1 THR 80 HG23 0.04 0.02 -0.39 -0.04 1.22 0.85 3dr3A1 ALA 81 H 0.04 0.11 0.16 -0.55 8.40 8.16 3dr3A1 ALA 81 HA 0.16 0.22 0.70 -0.75 4.34 4.66 3dr3A1 ALA 81 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 3dr3A1 HIS 82 H 0.29 0.25 0.20 -0.55 8.41 8.60 3dr3A1 HIS 82 HA 0.09 -0.02 0.15 -0.75 4.63 4.10 3dr3A1 HIS 82 HB2 0.01 0.09 -0.02 -0.04 3.26 3.30 3dr3A1 HIS 82 HB3 0.23 -0.07 0.13 -0.04 3.20 3.45 3dr3A1 HIS 82 HD2 -0.37 0.03 -0.15 -0.04 6.97 6.43 3dr3A1 HIS 82 HE1 0.16 0.07 0.08 -0.04 7.75 8.01 3dr3A1 GLU 83 H -0.72 0.12 -0.09 -0.55 8.60 7.36 3dr3A1 GLU 83 HA -0.39 0.14 0.37 -0.75 4.29 3.65 3dr3A1 GLU 83 HB2 -0.31 -0.08 0.09 -0.04 2.09 1.75 3dr3A1 GLU 83 HB3 -0.16 0.06 -0.08 -0.04 1.99 1.77 3dr3A1 GLU 83 HG2 -0.31 0.04 0.03 -0.04 2.34 2.06 3dr3A1 GLU 83 HG3 -0.39 0.03 0.04 -0.04 2.34 1.98 3dr3A1 VAL 84 H -0.10 0.09 -0.16 -0.55 8.24 7.52 3dr3A1 VAL 84 HA 0.00 0.11 0.52 -0.75 4.13 4.01 3dr3A1 VAL 84 HB 0.01 0.03 0.11 -0.04 2.12 2.22 3dr3A1 VAL 84 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 3dr3A1 VAL 84 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 3dr3A1 SER 85 H 0.06 0.45 -0.18 -0.55 8.46 8.24 3dr3A1 SER 85 HA 0.14 0.01 0.28 -0.75 4.49 4.17 3dr3A1 SER 85 HB2 0.18 0.00 -0.04 -0.04 3.95 4.05 3dr3A1 SER 85 HB3 0.29 0.02 -0.09 -0.04 3.93 4.12 3dr3A1 HIS 86 H 0.09 0.57 -0.22 -0.55 8.41 8.31 3dr3A1 HIS 86 HA 0.04 0.03 0.40 -0.75 4.63 4.34 3dr3A1 HIS 86 HB2 -0.40 -0.00 0.07 -0.04 3.26 2.89 3dr3A1 HIS 86 HB3 -0.26 0.11 0.16 -0.04 3.20 3.17 3dr3A1 HIS 86 HD2 -0.86 0.06 0.01 -0.04 6.97 6.14 3dr3A1 HIS 86 HE1 -0.01 0.09 0.05 -0.04 7.75 7.83 3dr3A1 ASP 87 H 0.05 0.36 -0.19 -0.55 8.40 8.07 3dr3A1 ASP 87 HA -0.05 0.06 0.50 -0.75 4.63 4.38 3dr3A1 ASP 87 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 3dr3A1 ASP 87 HB3 0.01 0.06 0.22 -0.04 2.70 2.96 3dr3A1 LEU 88 H 0.05 0.55 0.01 -0.55 8.37 8.42 3dr3A1 LEU 88 HA -0.04 0.06 0.29 -0.75 4.35 3.91 3dr3A1 LEU 88 HB2 0.17 -0.02 -0.02 -0.04 1.64 1.74 3dr3A1 LEU 88 HB3 0.38 -0.03 -0.09 -0.04 1.64 1.86 3dr3A1 LEU 88 HG 0.08 0.10 0.01 -0.04 1.64 1.79 3dr3A1 LEU 88 HD13 0.22 -0.02 -0.13 -0.04 0.93 0.96 3dr3A1 LEU 88 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 3dr3A1 ALA 89 H 0.06 0.54 -0.09 -0.55 8.40 8.37 3dr3A1 ALA 89 HA 0.09 -0.02 0.17 -0.75 4.34 3.83 3dr3A1 ALA 89 HB3 -0.21 0.00 0.01 -0.04 1.41 1.17 3dr3A1 PRO 90 HA -0.23 0.06 0.40 -0.51 4.44 4.16 3dr3A1 PRO 90 HB2 -0.33 0.05 0.01 -0.04 2.28 1.97 3dr3A1 PRO 90 HB3 -0.44 -0.01 0.05 -0.04 2.02 1.57 3dr3A1 PRO 90 HG2 -1.48 0.13 0.06 -0.04 2.03 0.70 3dr3A1 PRO 90 HG3 -0.80 -0.06 0.02 -0.04 2.03 1.15 3dr3A1 PRO 90 HD2 -0.24 0.29 -0.55 -0.04 3.68 3.14 3dr3A1 PRO 90 HD3 -0.17 0.09 -0.11 -0.04 3.65 3.43 3dr3A1 GLN 91 H -0.16 0.28 -0.22 -0.55 8.47 7.83 3dr3A1 GLN 91 HA -0.12 0.03 0.42 -0.75 4.36 3.93 3dr3A1 GLN 91 HB2 -0.34 0.11 0.12 -0.04 2.15 1.99 3dr3A1 GLN 91 HB3 -0.26 -0.08 0.01 -0.04 2.02 1.64 3dr3A1 GLN 91 HG2 -0.11 -0.03 0.04 -0.04 2.40 2.26 3dr3A1 GLN 91 HG3 -0.13 0.25 0.14 -0.04 2.39 2.60 3dr3A1 GLN 91 HE21 -0.07 -0.08 -0.03 -0.04 6.97 6.75 3dr3A1 GLN 91 HE22 -0.08 0.31 -0.11 -0.04 7.69 7.77 3dr3A1 PHE 92 H -0.05 0.48 -0.11 -0.55 8.34 8.12 3dr3A1 PHE 92 HA -0.02 0.03 0.43 -0.75 4.62 4.30 3dr3A1 PHE 92 HB2 -0.06 0.04 -0.02 -0.04 3.15 3.07 3dr3A1 PHE 92 HB3 -0.04 0.05 -0.12 -0.04 3.06 2.91 3dr3A1 PHE 92 HD2 -0.01 0.06 -0.17 -0.04 7.28 7.12 3dr3A1 PHE 92 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.18 3dr3A1 PHE 92 HZ 0.04 -0.06 -0.13 -0.04 7.32 7.13 3dr3A1 LEU 93 H -0.01 0.44 -0.21 -0.55 8.37 8.05 3dr3A1 LEU 93 HA -0.02 0.33 0.45 -0.75 4.35 4.36 3dr3A1 LEU 93 HB2 -0.09 0.04 0.14 -0.04 1.64 1.70 3dr3A1 LEU 93 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 3dr3A1 LEU 93 HG -0.11 0.11 0.03 -0.04 1.64 1.63 3dr3A1 LEU 93 HD13 -0.22 -0.06 -0.12 -0.04 0.93 0.48 3dr3A1 LEU 93 HD23 -0.13 0.04 -0.06 -0.04 0.89 0.69 3dr3A1 GLU 94 H -0.05 0.45 -0.14 -0.55 8.60 8.32 3dr3A1 GLU 94 HA -0.02 0.04 0.46 -0.75 4.29 4.02 3dr3A1 GLU 94 HB2 -0.05 0.11 0.18 -0.04 2.09 2.28 3dr3A1 GLU 94 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 3dr3A1 GLU 94 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 3dr3A1 GLU 94 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 3dr3A1 ALA 95 H -0.01 0.27 -0.42 -0.55 8.40 7.70 3dr3A1 ALA 95 HA -0.00 0.03 0.50 -0.75 4.34 4.12 3dr3A1 ALA 95 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3dr3A1 GLY 96 H 0.01 0.36 -0.66 -0.55 8.43 7.60 3dr3A1 GLY 96 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3dr3A1 GLY 96 HA3 0.02 0.04 0.61 -0.51 4.01 4.17 3dr3A1 CYS 97 H 0.06 0.32 -0.07 -0.55 8.50 8.26 3dr3A1 CYS 97 HA 0.04 0.27 0.58 -0.75 4.58 4.73 3dr3A1 CYS 97 HB2 0.08 -0.18 -0.28 -0.04 2.97 2.56 3dr3A1 CYS 97 HB3 0.02 -0.04 -0.30 -0.04 2.97 2.60 3dr3A1 VAL 98 H 0.07 0.62 0.26 -0.55 8.24 8.64 3dr3A1 VAL 98 HA -0.10 0.23 0.91 -0.75 4.13 4.41 3dr3A1 VAL 98 HB 0.31 0.02 0.25 -0.04 2.12 2.66 3dr3A1 VAL 98 HG13 -0.34 -0.03 -0.10 -0.04 0.97 0.46 3dr3A1 VAL 98 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 3dr3A1 VAL 99 H -0.25 0.75 0.30 -0.55 8.24 8.50 3dr3A1 VAL 99 HA -0.13 0.17 0.80 -0.75 4.13 4.21 3dr3A1 VAL 99 HB -0.19 -0.01 0.14 -0.04 2.12 2.02 3dr3A1 VAL 99 HG13 -0.09 -0.06 -0.21 -0.04 0.97 0.57 3dr3A1 VAL 99 HG23 -0.04 0.07 -0.24 -0.04 0.95 0.69 3dr3A1 PHE 100 H 0.02 0.78 0.30 -0.55 8.34 8.89 3dr3A1 PHE 100 HA -0.03 0.23 0.92 -0.75 4.62 4.98 3dr3A1 PHE 100 HB2 -0.30 -0.06 0.22 -0.04 3.15 2.97 3dr3A1 PHE 100 HB3 0.11 -0.03 0.04 -0.04 3.06 3.13 3dr3A1 PHE 100 HD2 -0.21 0.01 -0.12 -0.04 7.28 6.92 3dr3A1 PHE 100 HE2 0.07 0.02 -0.29 -0.04 7.38 7.14 3dr3A1 PHE 100 HZ 0.09 0.09 -0.13 -0.04 7.32 7.33 3dr3A1 ASP 101 H 0.06 0.76 0.21 -0.55 8.40 8.89 3dr3A1 ASP 101 HA 0.14 -0.03 0.83 -0.75 4.63 4.81 3dr3A1 ASP 101 HB2 0.07 0.04 -0.00 -0.04 2.71 2.77 3dr3A1 ASP 101 HB3 0.18 0.08 0.13 -0.04 2.70 3.05 3dr3A1 LEU 102 H 0.17 0.62 0.37 -0.55 8.37 8.97 3dr3A1 LEU 102 HA 0.16 0.22 0.72 -0.75 4.35 4.70 3dr3A1 LEU 102 HB2 0.14 0.07 0.21 -0.04 1.64 2.02 3dr3A1 LEU 102 HB3 0.13 -0.06 0.08 -0.04 1.64 1.75 3dr3A1 LEU 102 HG 0.13 0.11 -0.07 -0.04 1.64 1.76 3dr3A1 LEU 102 HD13 0.23 -0.02 -0.26 -0.04 0.93 0.83 3dr3A1 LEU 102 HD23 0.06 -0.04 -0.15 -0.04 0.89 0.73 3dr3A1 SER 103 H 0.20 -0.05 -0.10 -0.55 8.46 7.96 3dr3A1 SER 103 HA 0.24 0.14 0.48 -0.75 4.49 4.59 3dr3A1 SER 103 HB2 0.24 -0.17 -0.01 -0.04 3.95 3.97 3dr3A1 SER 103 HB3 0.19 0.14 -0.03 -0.04 3.93 4.20 3dr3A1 GLY 104 H 0.35 0.06 0.14 -0.55 8.43 8.43 3dr3A1 GLY 104 HA2 0.31 0.26 0.59 -0.51 4.01 4.66 3dr3A1 GLY 104 HA3 0.36 0.03 0.32 -0.51 4.01 4.21 3dr3A1 ALA 105 H 0.22 -0.01 -0.45 -0.55 8.40 7.62 3dr3A1 ALA 105 HA 0.01 0.08 0.05 -0.75 4.34 3.73 3dr3A1 ALA 105 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.29 3dr3A1 PHE 106 H 0.32 0.13 -0.41 -0.55 8.34 7.84 3dr3A1 PHE 106 HA 0.15 0.20 0.73 -0.75 4.62 4.94 3dr3A1 PHE 106 HB2 0.12 0.01 -0.18 -0.04 3.15 3.05 3dr3A1 PHE 106 HB3 0.10 0.10 -0.07 -0.04 3.06 3.15 3dr3A1 PHE 106 HD2 0.14 -0.04 -0.27 -0.04 7.28 7.07 3dr3A1 PHE 106 HE2 0.14 0.02 -0.22 -0.04 7.38 7.28 3dr3A1 PHE 106 HZ -0.17 0.13 0.00 -0.04 7.32 7.25 3dr3A1 ARG 107 H 0.28 0.28 -0.22 -0.55 8.46 8.25 3dr3A1 ARG 107 HA 0.33 0.12 0.19 -0.75 4.34 4.23 3dr3A1 ARG 107 HB2 0.23 0.06 0.04 -0.04 1.90 2.18 3dr3A1 ARG 107 HB3 0.25 -0.02 -0.10 -0.04 1.80 1.88 3dr3A1 ARG 107 HG2 0.37 0.07 -0.33 -0.04 1.67 1.74 3dr3A1 ARG 107 HG3 0.29 -0.03 -0.13 -0.04 1.67 1.76 3dr3A1 ARG 107 HD2 0.33 -0.08 -0.02 -0.04 3.22 3.41 3dr3A1 ARG 107 HD3 0.35 -0.15 -0.07 -0.04 3.22 3.31 3dr3A1 VAL 108 H 0.00 0.12 -0.24 -0.55 8.24 7.58 3dr3A1 VAL 108 HA -0.31 0.24 0.83 -0.75 4.13 4.13 3dr3A1 VAL 108 HB -1.61 -0.07 -0.03 -0.04 2.12 0.38 3dr3A1 VAL 108 HG13 -0.65 -0.01 -0.29 -0.04 0.97 -0.01 3dr3A1 VAL 108 HG23 -0.85 0.00 -0.21 -0.04 0.95 -0.14 3dr3A1 ASN 109 H -0.16 0.26 0.00 -0.55 8.53 8.08 3dr3A1 ASN 109 HA -0.03 0.03 0.52 -0.75 4.76 4.52 3dr3A1 ASN 109 HB2 -0.04 0.22 0.04 -0.04 2.88 3.07 3dr3A1 ASN 109 HB3 -0.08 -0.02 0.18 -0.04 2.79 2.82 3dr3A1 ASN 109 HD21 -0.00 -0.06 -0.06 -0.04 7.03 6.87 3dr3A1 ASN 109 HD22 -0.01 0.10 -0.02 -0.04 7.74 7.78 3dr3A1 ASP 110 H 0.00 0.46 0.07 -0.55 8.40 8.39 3dr3A1 ASP 110 HA -0.02 0.08 0.48 -0.75 4.63 4.41 3dr3A1 ASP 110 HB2 -0.13 0.26 -0.29 -0.04 2.71 2.52 3dr3A1 ASP 110 HB3 -0.13 -0.05 -0.16 -0.04 2.70 2.32 3dr3A1 ALA 111 H 0.03 0.21 0.14 -0.55 8.40 8.23 3dr3A1 ALA 111 HA 0.15 0.12 0.49 -0.75 4.34 4.35 3dr3A1 ALA 111 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 3dr3A1 THR 112 H 0.03 0.15 0.04 -0.55 8.28 7.94 3dr3A1 THR 112 HA 0.00 0.08 0.39 -0.75 4.39 4.11 3dr3A1 THR 112 HB 0.03 0.01 0.08 -0.04 4.32 4.40 3dr3A1 THR 112 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 3dr3A1 PHE 113 H 0.10 0.09 -0.28 -0.55 8.34 7.69 3dr3A1 PHE 113 HA 0.04 0.05 0.38 -0.75 4.62 4.34 3dr3A1 PHE 113 HB2 -0.20 -0.01 -0.04 -0.04 3.15 2.86 3dr3A1 PHE 113 HB3 -0.48 0.27 -0.04 -0.04 3.06 2.77 3dr3A1 PHE 113 HD2 -1.05 0.03 -0.17 -0.04 7.28 6.05 3dr3A1 PHE 113 HE2 -0.24 -0.02 -0.17 -0.04 7.38 6.91 3dr3A1 PHE 113 HZ 0.11 0.00 -0.04 -0.04 7.32 7.36 3dr3A1 TYR 114 H -0.06 0.32 -0.32 -0.55 8.29 7.68 3dr3A1 TYR 114 HA -0.11 0.01 0.49 -0.75 4.56 4.19 3dr3A1 TYR 114 HB2 -0.37 0.04 0.19 -0.04 3.06 2.88 3dr3A1 TYR 114 HB3 -1.38 -0.01 -0.01 -0.04 2.98 1.54 3dr3A1 TYR 114 HD2 -0.18 -0.04 0.02 -0.04 7.15 6.92 3dr3A1 TYR 114 HE2 -0.16 0.07 -0.03 -0.04 6.85 6.69 3dr3A1 GLU 115 H -0.05 0.31 0.04 -0.55 8.60 8.35 3dr3A1 GLU 115 HA -0.07 -0.02 0.48 -0.75 4.29 3.92 3dr3A1 GLU 115 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 3dr3A1 GLU 115 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3dr3A1 GLU 115 HG2 -0.04 0.10 0.15 -0.04 2.34 2.50 3dr3A1 GLU 115 HG3 -0.01 -0.11 -0.05 -0.04 2.34 2.12 3dr3A1 LYS 116 H -0.09 0.86 0.06 -0.55 8.42 8.69 3dr3A1 LYS 116 HA -0.21 0.06 0.44 -0.75 4.32 3.85 3dr3A1 LYS 116 HB2 -0.15 -0.05 0.07 -0.04 1.87 1.70 3dr3A1 LYS 116 HB3 -0.19 -0.00 0.12 -0.04 1.79 1.67 3dr3A1 LYS 116 HG2 -0.71 -0.02 -0.05 -0.04 1.46 0.64 3dr3A1 LYS 116 HG3 -0.88 0.04 -0.13 -0.04 1.46 0.45 3dr3A1 LYS 116 HD2 -0.21 -0.00 0.02 -0.04 1.69 1.46 3dr3A1 LYS 116 HD3 -0.15 -0.04 -0.01 -0.04 1.68 1.44 3dr3A1 LYS 116 HE2 -0.29 0.02 -0.00 -0.04 2.99 2.68 3dr3A1 LYS 116 HE3 -0.13 -0.01 -0.00 -0.04 2.99 2.80 3dr3A1 TYR 117 H -0.10 0.49 0.03 -0.55 8.29 8.16 3dr3A1 TYR 117 HA -0.24 0.20 0.52 -0.75 4.56 4.29 3dr3A1 TYR 117 HB2 -0.61 0.15 0.14 -0.04 3.06 2.70 3dr3A1 TYR 117 HB3 -0.53 -0.12 0.15 -0.04 2.98 2.44 3dr3A1 TYR 117 HD2 -0.27 0.06 0.02 -0.04 7.15 6.92 3dr3A1 TYR 117 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 3dr3A1 TYR 118 H 0.03 0.18 -0.14 -0.55 8.29 7.81 3dr3A1 TYR 118 HA -0.09 0.13 0.95 -0.75 4.56 4.79 3dr3A1 TYR 118 HB2 0.05 0.10 0.12 -0.04 3.06 3.28 3dr3A1 TYR 118 HB3 0.16 -0.12 0.05 -0.04 2.98 3.03 3dr3A1 TYR 118 HD2 -0.77 0.01 -0.07 -0.04 7.15 6.27 3dr3A1 TYR 118 HE2 -0.15 -0.06 -0.02 -0.04 6.85 6.59 3dr3A1 GLY 119 H 0.03 0.16 -0.03 -0.55 8.43 8.03 3dr3A1 GLY 119 HA2 0.03 0.22 0.39 -0.51 4.01 4.14 3dr3A1 GLY 119 HA3 0.09 -0.02 0.24 -0.51 4.01 3.82 3dr3A1 PHE 120 H -0.02 0.44 -0.05 -0.55 8.34 8.16 3dr3A1 PHE 120 HA 0.03 0.06 0.47 -0.75 4.62 4.43 3dr3A1 PHE 120 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 3dr3A1 PHE 120 HB3 0.09 0.15 -0.28 -0.04 3.06 2.98 3dr3A1 PHE 120 HD2 -0.06 0.20 -0.39 -0.04 7.28 6.99 3dr3A1 PHE 120 HE2 -0.56 -0.07 -0.15 -0.04 7.38 6.56 3dr3A1 PHE 120 HZ -0.57 0.07 -0.08 -0.04 7.32 6.70 3dr3A1 THR 121 H 0.13 0.19 0.08 -0.55 8.28 8.13 3dr3A1 THR 121 HA -0.09 0.11 0.82 -0.75 4.39 4.48 3dr3A1 THR 121 HB 0.05 0.01 0.07 -0.04 4.32 4.41 3dr3A1 THR 121 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 3dr3A1 HIS 122 H -0.01 0.14 0.12 -0.55 8.41 8.12 3dr3A1 HIS 122 HA 0.12 0.06 0.34 -0.75 4.63 4.39 3dr3A1 HIS 122 HB2 -0.37 0.04 0.09 -0.04 3.26 2.98 3dr3A1 HIS 122 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 3dr3A1 HIS 122 HD2 -1.31 0.02 0.03 -0.04 6.97 5.66 3dr3A1 HIS 122 HE1 0.30 0.06 -0.04 -0.04 7.75 8.03 3dr3A1 GLN 123 H 0.45 0.16 0.16 -0.55 8.47 8.69 3dr3A1 GLN 123 HA -0.05 0.16 0.44 -0.75 4.36 4.15 3dr3A1 GLN 123 HB2 -0.68 0.02 0.06 -0.04 2.15 1.51 3dr3A1 GLN 123 HB3 -0.46 0.02 0.15 -0.04 2.02 1.68 3dr3A1 GLN 123 HG2 0.24 0.09 0.07 -0.04 2.40 2.77 3dr3A1 GLN 123 HG3 0.05 -0.00 0.03 -0.04 2.39 2.42 3dr3A1 GLN 123 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.82 3dr3A1 GLN 123 HE22 0.09 0.21 -0.03 -0.04 7.69 7.91 3dr3A1 TYR 124 H 0.59 0.05 -0.29 -0.55 8.29 8.09 3dr3A1 TYR 124 HA 0.15 0.26 0.92 -0.75 4.56 5.13 3dr3A1 TYR 124 HB2 0.49 0.00 0.13 -0.04 3.06 3.64 3dr3A1 TYR 124 HB3 0.20 -0.04 0.12 -0.04 2.98 3.21 3dr3A1 TYR 124 HD2 -0.14 -0.05 -0.01 -0.04 7.15 6.91 3dr3A1 TYR 124 HE2 -0.60 -0.00 -0.04 -0.04 6.85 6.17 3dr3A1 PRO 125 HA 0.07 0.05 0.34 -0.51 4.44 4.39 3dr3A1 PRO 125 HB2 0.05 0.08 -0.07 -0.04 2.28 2.30 3dr3A1 PRO 125 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 3dr3A1 PRO 125 HG2 0.06 0.02 0.05 -0.04 2.03 2.11 3dr3A1 PRO 125 HG3 0.04 0.09 0.02 -0.04 2.03 2.14 3dr3A1 PRO 125 HD2 0.06 0.29 -0.12 -0.04 3.68 3.86 3dr3A1 PRO 125 HD3 0.10 0.20 -0.16 -0.04 3.65 3.75 3dr3A1 GLU 126 H 0.12 0.14 -0.21 -0.55 8.60 8.10 3dr3A1 GLU 126 HA 0.06 0.12 0.43 -0.75 4.29 4.14 3dr3A1 GLU 126 HB2 0.08 0.06 -0.07 -0.04 2.09 2.12 3dr3A1 GLU 126 HB3 0.05 0.07 0.04 -0.04 1.99 2.12 3dr3A1 GLU 126 HG2 0.06 0.08 0.01 -0.04 2.34 2.46 3dr3A1 GLU 126 HG3 0.07 -0.04 0.04 -0.04 2.34 2.37 3dr3A1 LEU 127 H 0.21 0.10 -0.21 -0.55 8.37 7.92 3dr3A1 LEU 127 HA 0.06 0.10 0.48 -0.75 4.35 4.23 3dr3A1 LEU 127 HB2 0.44 0.10 0.11 -0.04 1.64 2.25 3dr3A1 LEU 127 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 3dr3A1 LEU 127 HG 0.16 -0.09 0.03 -0.04 1.64 1.70 3dr3A1 LEU 127 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 3dr3A1 LEU 127 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 3dr3A1 LEU 128 H 0.20 0.33 -0.18 -0.55 8.37 8.17 3dr3A1 LEU 128 HA 0.17 0.08 0.31 -0.75 4.35 4.15 3dr3A1 LEU 128 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 3dr3A1 LEU 128 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 3dr3A1 LEU 128 HG -0.31 0.02 -0.06 -0.04 1.64 1.26 3dr3A1 LEU 128 HD13 -0.35 -0.06 -0.06 -0.04 0.93 0.42 3dr3A1 LEU 128 HD23 -0.21 0.06 -0.07 -0.04 0.89 0.63 3dr3A1 GLU 129 H 0.06 0.26 -0.34 -0.55 8.60 8.04 3dr3A1 GLU 129 HA 0.02 0.03 0.44 -0.75 4.29 4.03 3dr3A1 GLU 129 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 3dr3A1 GLU 129 HB3 0.03 0.13 0.17 -0.04 1.99 2.29 3dr3A1 GLU 129 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 3dr3A1 GLU 129 HG3 0.01 0.07 -0.20 -0.04 2.34 2.18 3dr3A1 GLN 130 H 0.05 0.17 -0.27 -0.55 8.47 7.88 3dr3A1 GLN 130 HA 0.01 0.07 0.54 -0.75 4.36 4.21 3dr3A1 GLN 130 HB2 0.01 -0.05 0.18 -0.04 2.15 2.25 3dr3A1 GLN 130 HB3 -0.02 -0.08 0.06 -0.04 2.02 1.93 3dr3A1 GLN 130 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 3dr3A1 GLN 130 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.32 3dr3A1 GLN 130 HE21 0.02 -0.08 -0.09 -0.04 6.97 6.78 3dr3A1 GLN 130 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 3dr3A1 ALA 131 H 0.06 0.53 -0.07 -0.55 8.40 8.38 3dr3A1 ALA 131 HA -0.02 0.09 0.29 -0.75 4.34 3.95 3dr3A1 ALA 131 HB3 0.12 -0.04 -0.05 -0.04 1.41 1.40 3dr3A1 ALA 132 H -0.03 0.57 0.40 -0.55 8.40 8.80 3dr3A1 ALA 132 HA 0.06 0.13 0.87 -0.75 4.34 4.64 3dr3A1 ALA 132 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.28 3dr3A1 TYR 133 H 0.18 0.15 0.07 -0.55 8.29 8.14 3dr3A1 TYR 133 HA 0.01 0.19 0.63 -0.75 4.56 4.63 3dr3A1 TYR 133 HB2 -0.01 0.12 0.11 -0.04 3.06 3.24 3dr3A1 TYR 133 HB3 -0.08 -0.06 0.18 -0.04 2.98 2.98 3dr3A1 TYR 133 HD2 -0.19 0.02 -0.01 -0.04 7.15 6.94 3dr3A1 TYR 133 HE2 -0.18 -0.06 -0.11 -0.04 6.85 6.47 3dr3A1 GLY 134 H -0.18 0.85 0.20 -0.55 8.43 8.76 3dr3A1 GLY 134 HA2 -0.03 0.06 -0.00 -0.51 4.01 3.53 3dr3A1 GLY 134 HA3 -0.03 0.01 0.22 -0.51 4.01 3.70 3dr3A1 LEU 135 H -0.24 0.45 -0.31 -0.55 8.37 7.72 3dr3A1 LEU 135 HA -0.10 0.09 0.68 -0.75 4.35 4.27 3dr3A1 LEU 135 HB2 -0.25 0.00 -0.04 -0.04 1.64 1.31 3dr3A1 LEU 135 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 3dr3A1 LEU 135 HG 0.28 -0.10 -0.21 -0.04 1.64 1.56 3dr3A1 LEU 135 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 3dr3A1 LEU 135 HD23 0.26 0.02 -0.13 -0.04 0.89 0.99 3dr3A1 ALA 136 H -0.01 0.21 0.09 -0.55 8.40 8.15 3dr3A1 ALA 136 HA 0.01 0.04 -0.19 -0.75 4.34 3.45 3dr3A1 ALA 136 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.40 3dr3A1 GLU 137 H -0.02 0.04 -0.08 -0.55 8.60 7.99 3dr3A1 GLU 137 HA -0.18 0.11 0.42 -0.75 4.29 3.88 3dr3A1 GLU 137 HB2 -0.16 -0.05 0.00 -0.04 2.09 1.84 3dr3A1 GLU 137 HB3 -0.51 0.11 0.05 -0.04 1.99 1.59 3dr3A1 GLU 137 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 3dr3A1 GLU 137 HG3 -0.08 0.02 0.02 -0.04 2.34 2.25 3dr3A1 TRP 138 H 0.11 0.34 -0.31 -0.55 7.97 7.56 3dr3A1 TRP 138 HA 0.04 0.25 0.88 -0.75 4.62 5.03 3dr3A1 TRP 138 HB2 0.05 -0.00 -0.03 -0.04 3.23 3.20 3dr3A1 TRP 138 HB3 0.04 -0.02 0.05 -0.04 3.23 3.26 3dr3A1 TRP 138 HD1 0.09 -0.09 -0.19 -0.04 7.22 7.00 3dr3A1 TRP 138 HE1 0.31 0.01 -0.08 -0.04 10.20 10.40 3dr3A1 TRP 138 HE3 0.01 -0.02 0.04 -0.04 7.59 7.58 3dr3A1 TRP 138 HZ2 -0.25 0.01 -0.02 -0.04 7.44 7.13 3dr3A1 TRP 138 HZ3 -0.04 -0.02 -0.00 -0.04 7.13 7.02 3dr3A1 TRP 138 HH2 -0.18 -0.01 0.01 -0.04 7.19 6.97 3dr3A1 CYS 139 H 0.11 0.18 -0.03 -0.55 8.50 8.21 3dr3A1 CYS 139 HA 0.12 0.00 0.93 -0.75 4.58 4.88 3dr3A1 CYS 139 HB2 0.03 0.00 -0.01 -0.04 2.97 2.95 3dr3A1 CYS 139 HB3 0.04 -0.13 -0.19 -0.04 2.97 2.64 3dr3A1 GLY 140 H 0.06 -0.01 0.09 -0.55 8.43 8.02 3dr3A1 GLY 140 HA2 0.03 0.34 0.81 -0.51 4.01 4.69 3dr3A1 GLY 140 HA3 0.04 -0.03 0.42 -0.51 4.01 3.93 3dr3A1 ASN 141 H 0.01 0.12 0.21 -0.55 8.53 8.32 3dr3A1 ASN 141 HA -0.02 0.08 0.97 -0.75 4.76 5.04 3dr3A1 LYS 142 H 0.01 0.00 0.13 -0.55 8.42 8.00 3dr3A1 LYS 142 HA -0.01 0.20 0.65 -0.75 4.32 4.40 3dr3A1 LYS 142 HB2 0.01 -0.03 0.16 -0.04 1.87 1.98 3dr3A1 LYS 142 HB3 0.02 -0.07 0.06 -0.04 1.79 1.77 3dr3A1 LYS 142 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 3dr3A1 LYS 142 HG3 -0.00 0.01 0.09 -0.04 1.46 1.52 3dr3A1 LYS 142 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 3dr3A1 LYS 142 HD3 0.04 -0.08 0.05 -0.04 1.68 1.65 3dr3A1 LYS 142 HE2 0.01 0.22 -0.17 -0.04 2.99 3.01 3dr3A1 LYS 142 HE3 0.01 -0.09 0.06 -0.04 2.99 2.93 3dr3A1 LEU 143 H -0.00 -0.05 -0.46 -0.55 8.37 7.31 3dr3A1 LEU 143 HA -0.04 0.17 0.57 -0.75 4.35 4.30 3dr3A1 LEU 143 HB2 0.01 -0.11 -0.12 -0.04 1.64 1.38 3dr3A1 LEU 143 HB3 -0.00 0.14 -0.11 -0.04 1.64 1.62 3dr3A1 LEU 143 HG -0.01 0.08 -0.21 -0.04 1.64 1.46 3dr3A1 LEU 143 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 3dr3A1 LEU 143 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3dr3A1 LYS 144 H -0.03 0.16 0.02 -0.55 8.42 8.02 3dr3A1 LYS 144 HA -0.08 0.15 0.25 -0.75 4.32 3.89 3dr3A1 LYS 144 HB2 -0.04 -0.14 0.13 -0.04 1.87 1.79 3dr3A1 LYS 144 HB3 -0.06 0.05 0.08 -0.04 1.79 1.82 3dr3A1 LYS 144 HG2 -0.04 0.12 0.03 -0.04 1.46 1.53 3dr3A1 LYS 144 HG3 -0.02 0.15 0.13 -0.04 1.46 1.67 3dr3A1 LYS 144 HD2 -0.02 -0.10 -0.01 -0.04 1.69 1.52 3dr3A1 LYS 144 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 3dr3A1 LYS 144 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 3dr3A1 LYS 144 HE3 -0.02 0.08 0.00 -0.04 2.99 3.02 3dr3A1 GLU 145 H -0.07 -0.09 -1.19 -0.55 8.60 6.70 3dr3A1 GLU 145 HA -0.13 0.22 0.74 -0.75 4.29 4.37 3dr3A1 GLU 145 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.03 3dr3A1 GLU 145 HB3 -0.06 -0.05 -0.27 -0.04 1.99 1.56 3dr3A1 GLU 145 HG2 -0.05 0.28 -0.08 -0.04 2.34 2.46 3dr3A1 GLU 145 HG3 -0.05 -0.07 -0.08 -0.04 2.34 2.10 3dr3A1 ALA 146 H -0.11 0.31 -0.01 -0.55 8.40 8.04 3dr3A1 ALA 146 HA -0.09 0.02 0.81 -0.75 4.34 4.32 3dr3A1 ALA 146 HB3 -0.11 0.09 0.17 -0.04 1.41 1.52 3dr3A1 ASN 147 H -0.12 0.08 0.17 -0.55 8.53 8.11 3dr3A1 ASN 147 HA -0.21 0.31 1.03 -0.75 4.76 5.14 3dr3A1 ASN 147 HB2 -0.10 -0.07 0.07 -0.04 2.88 2.73 3dr3A1 ASN 147 HB3 -0.10 0.08 0.14 -0.04 2.79 2.86 3dr3A1 ASN 147 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.91 3dr3A1 ASN 147 HD22 -0.06 -0.07 -0.00 -0.04 7.74 7.57 3dr3A1 LEU 148 H -0.16 0.14 0.03 -0.55 8.37 7.83 3dr3A1 LEU 148 HA -0.27 0.25 0.86 -0.75 4.35 4.44 3dr3A1 LEU 148 HB2 -0.23 0.02 -0.02 -0.04 1.64 1.37 3dr3A1 LEU 148 HB3 -0.16 -0.00 0.04 -0.04 1.64 1.48 3dr3A1 LEU 148 HG -0.18 -0.01 -0.34 -0.04 1.64 1.07 3dr3A1 LEU 148 HD13 -0.38 0.01 -0.12 -0.04 0.93 0.40 3dr3A1 LEU 148 HD23 -0.60 0.00 -0.13 -0.04 0.89 0.12 3dr3A1 ILE 149 H -0.34 0.78 0.23 -0.55 8.25 8.37 3dr3A1 ILE 149 HA -0.07 0.22 0.86 -0.75 4.18 4.43 3dr3A1 ILE 149 HB -0.39 -0.04 0.11 -0.04 1.89 1.53 3dr3A1 ILE 149 HG12 -0.14 0.02 -0.16 -0.04 1.49 1.16 3dr3A1 ILE 149 HG13 -0.18 0.01 -0.19 -0.04 1.21 0.81 3dr3A1 ILE 149 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 3dr3A1 ILE 149 HD13 -0.86 0.01 -0.44 -0.04 0.88 -0.46 3dr3A1 ALA 150 H 0.07 0.64 0.06 -0.55 8.40 8.63 3dr3A1 ALA 150 HA 0.16 0.07 0.75 -0.75 4.34 4.57 3dr3A1 ALA 150 HB3 0.27 -0.01 -0.27 -0.04 1.41 1.35 3dr3A1 VAL 151 H 0.14 0.68 0.14 -0.55 8.24 8.65 3dr3A1 VAL 151 HA -0.01 0.05 0.46 -0.75 4.13 3.86 3dr3A1 VAL 151 HB 0.12 -0.04 0.06 -0.04 2.12 2.22 3dr3A1 VAL 151 HG13 0.04 0.06 -0.15 -0.04 0.97 0.88 3dr3A1 VAL 151 HG23 0.21 0.00 -0.19 -0.04 0.95 0.93 3dr3A1 PRO 152 HA 0.05 -0.03 0.23 -0.51 4.44 4.18 3dr3A1 PRO 152 HB2 -0.12 0.10 -0.17 -0.04 2.28 2.05 3dr3A1 PRO 152 HB3 -0.15 -0.05 -0.07 -0.04 2.02 1.71 3dr3A1 PRO 152 HG2 -0.37 -0.00 -0.23 -0.04 2.03 1.39 3dr3A1 PRO 152 HG3 -1.42 -0.00 -0.22 -0.04 2.03 0.35 3dr3A1 PRO 152 HD2 -0.15 0.17 -0.03 -0.04 3.68 3.63 3dr3A1 PRO 152 HD3 -0.31 0.02 -0.00 -0.04 3.65 3.31 3dr3A1 GLY 153 H 0.01 -0.01 0.07 -0.55 8.43 7.95 3dr3A1 GLY 153 HA2 0.05 0.19 0.49 -0.51 4.01 4.24 3dr3A1 GLY 153 HA3 -0.38 -0.11 0.32 -0.51 4.01 3.32 3dr3A1 CYS 154 H 0.11 0.07 0.18 -0.55 8.50 8.31 3dr3A1 CYS 154 HA 0.01 0.24 0.49 -0.75 4.58 4.56 3dr3A1 CYS 154 HB2 -0.07 -0.14 0.05 -0.04 2.97 2.77 3dr3A1 CYS 154 HB3 0.02 0.29 0.17 -0.04 2.97 3.41 3dr3A1 TYR 155 H 0.21 0.06 -0.04 -0.55 8.29 7.97 3dr3A1 TYR 155 HA 0.10 0.07 0.35 -0.75 4.56 4.33 3dr3A1 TYR 155 HB2 0.11 -0.01 -0.02 -0.04 3.06 3.11 3dr3A1 TYR 155 HB3 0.01 0.04 -0.15 -0.04 2.98 2.84 3dr3A1 TYR 155 HD2 0.35 -0.00 -0.07 -0.04 7.15 7.39 3dr3A1 TYR 155 HE2 0.17 0.01 -0.16 -0.04 6.85 6.82 3dr3A1 PRO 156 HA -0.06 0.06 0.40 -0.51 4.44 4.33 3dr3A1 PRO 156 HB2 -0.02 0.13 -0.12 -0.04 2.28 2.23 3dr3A1 PRO 156 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 3dr3A1 PRO 156 HG2 -0.33 -0.04 0.02 -0.04 2.03 1.63 3dr3A1 PRO 156 HG3 -0.19 0.11 0.02 -0.04 2.03 1.93 3dr3A1 PRO 156 HD2 -0.30 -0.04 -0.57 -0.04 3.68 2.73 3dr3A1 PRO 156 HD3 -0.17 -0.00 -0.03 -0.04 3.65 3.40 3dr3A1 THR 157 H 0.01 0.36 -0.65 -0.55 8.28 7.45 3dr3A1 THR 157 HA 0.03 0.03 0.22 -0.75 4.39 3.91 3dr3A1 THR 157 HB 0.02 0.05 0.04 -0.04 4.32 4.38 3dr3A1 THR 157 HG23 0.02 0.02 -0.22 -0.04 1.22 0.99 3dr3A1 ALA 158 H 0.06 0.27 -0.12 -0.55 8.40 8.07 3dr3A1 ALA 158 HA 0.06 0.07 0.31 -0.75 4.34 4.02 3dr3A1 ALA 158 HB3 0.09 0.00 -0.13 -0.04 1.41 1.33 3dr3A1 ALA 159 H 0.07 0.39 -0.39 -0.55 8.40 7.93 3dr3A1 ALA 159 HA 0.08 0.02 0.23 -0.75 4.34 3.91 3dr3A1 ALA 159 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 3dr3A1 GLN 160 H 0.05 0.60 -0.18 -0.55 8.47 8.40 3dr3A1 GLN 160 HA 0.02 0.01 0.45 -0.75 4.36 4.08 3dr3A1 GLN 160 HB2 0.09 0.08 0.05 -0.04 2.15 2.33 3dr3A1 GLN 160 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 3dr3A1 GLN 160 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 3dr3A1 GLN 160 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 3dr3A1 GLN 160 HE21 0.28 -0.06 -0.16 -0.04 6.97 6.99 3dr3A1 GLN 160 HE22 0.08 0.04 -0.11 -0.04 7.69 7.66 3dr3A1 LEU 161 H 0.12 0.50 -0.20 -0.55 8.37 8.24 3dr3A1 LEU 161 HA 0.47 0.05 0.45 -0.75 4.35 4.57 3dr3A1 LEU 161 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 3dr3A1 LEU 161 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 3dr3A1 LEU 161 HG 0.15 0.14 0.00 -0.04 1.64 1.88 3dr3A1 LEU 161 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3dr3A1 LEU 161 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.05 3dr3A1 ALA 162 H 0.10 0.46 -0.30 -0.55 8.40 8.11 3dr3A1 ALA 162 HA 0.13 0.06 0.46 -0.75 4.34 4.24 3dr3A1 ALA 162 HB3 0.08 -0.00 -0.05 -0.04 1.41 1.39 3dr3A1 LEU 163 H 0.05 0.38 -0.15 -0.55 8.37 8.11 3dr3A1 LEU 163 HA 0.01 0.06 0.29 -0.75 4.35 3.96 3dr3A1 LEU 163 HB2 -0.00 0.09 0.03 -0.04 1.64 1.72 3dr3A1 LEU 163 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.44 3dr3A1 LEU 163 HG 0.04 0.01 -0.12 -0.04 1.64 1.53 3dr3A1 LEU 163 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 3dr3A1 LEU 163 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.70 3dr3A1 LYS 164 H -0.04 0.62 0.01 -0.55 8.42 8.46 3dr3A1 LYS 164 HA -0.20 -0.00 0.26 -0.75 4.32 3.62 3dr3A1 LYS 164 HB2 -0.32 -0.06 0.10 -0.04 1.87 1.55 3dr3A1 LYS 164 HB3 -0.52 0.16 0.11 -0.04 1.79 1.49 3dr3A1 LYS 164 HG2 -1.27 0.01 -0.24 -0.04 1.46 -0.08 3dr3A1 LYS 164 HG3 -0.52 -0.03 -0.01 -0.04 1.46 0.86 3dr3A1 LYS 164 HD2 -0.46 -0.00 -0.04 -0.04 1.69 1.14 3dr3A1 LYS 164 HD3 -1.68 -0.01 -0.07 -0.04 1.68 -0.13 3dr3A1 LYS 164 HE2 -0.21 -0.00 -0.02 -0.04 2.99 2.72 3dr3A1 LYS 164 HE3 -0.88 0.02 -0.04 -0.04 2.99 2.04 3dr3A1 PRO 165 HA -0.20 0.06 0.34 -0.51 4.44 4.14 3dr3A1 PRO 165 HB2 0.01 0.01 -0.19 -0.04 2.28 2.07 3dr3A1 PRO 165 HB3 0.13 0.05 0.05 -0.04 2.02 2.20 3dr3A1 PRO 165 HG2 0.11 0.07 -0.15 -0.04 2.03 2.01 3dr3A1 PRO 165 HG3 0.30 0.08 -0.02 -0.04 2.03 2.35 3dr3A1 PRO 165 HD2 0.08 0.07 -0.41 -0.04 3.68 3.38 3dr3A1 PRO 165 HD3 0.12 0.10 0.03 -0.04 3.65 3.87 3dr3A1 LEU 166 H -0.05 0.33 -0.51 -0.55 8.37 7.60 3dr3A1 LEU 166 HA -0.06 0.06 0.39 -0.75 4.35 3.99 3dr3A1 LEU 166 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 3dr3A1 LEU 166 HB3 -0.05 -0.11 -0.08 -0.04 1.64 1.36 3dr3A1 LEU 166 HG -0.03 0.18 -0.01 -0.04 1.64 1.73 3dr3A1 LEU 166 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 3dr3A1 LEU 166 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 3dr3A1 ILE 167 H -0.08 0.65 0.06 -0.55 8.25 8.33 3dr3A1 ILE 167 HA -0.05 -0.10 0.51 -0.75 4.18 3.79 3dr3A1 ILE 167 HB -0.11 0.11 0.11 -0.04 1.89 1.96 3dr3A1 ILE 167 HG12 -0.05 -0.08 -0.02 -0.04 1.49 1.30 3dr3A1 ILE 167 HG13 -0.05 0.02 0.00 -0.04 1.21 1.14 3dr3A1 ILE 167 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.76 3dr3A1 ILE 167 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.64 3dr3A1 ASP 168 H -0.14 0.67 -0.14 -0.55 8.40 8.24 3dr3A1 ASP 168 HA -0.09 0.05 0.40 -0.75 4.63 4.23 3dr3A1 ASP 168 HB2 -0.18 0.05 0.07 -0.04 2.71 2.61 3dr3A1 ASP 168 HB3 -0.11 -0.05 0.05 -0.04 2.70 2.56 3dr3A1 ALA 169 H -0.06 0.29 -0.47 -0.55 8.40 7.62 3dr3A1 ALA 169 HA -0.03 0.12 0.78 -0.75 4.34 4.46 3dr3A1 ALA 169 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 3dr3A1 ASP 170 H -0.04 0.54 -0.47 -0.55 8.40 7.88 3dr3A1 ASP 170 HA -0.03 0.03 0.37 -0.75 4.63 4.25 3dr3A1 ASP 170 HB2 -0.02 0.03 -0.11 -0.04 2.71 2.57 3dr3A1 ASP 170 HB3 -0.02 0.12 -0.02 -0.04 2.70 2.75 3dr3A1 LEU 171 H -0.03 0.53 -0.02 -0.55 8.37 8.31 3dr3A1 LEU 171 HA -0.02 0.20 0.64 -0.75 4.35 4.42 3dr3A1 LEU 171 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 3dr3A1 LEU 171 HB3 -0.03 -0.12 0.04 -0.04 1.64 1.48 3dr3A1 LEU 171 HG -0.03 0.10 -0.19 -0.04 1.64 1.47 3dr3A1 LEU 171 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3dr3A1 LEU 171 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 3dr3A1 LEU 172 H -0.02 0.16 -0.12 -0.55 8.37 7.84 3dr3A1 LEU 172 HA -0.00 0.12 0.90 -0.75 4.35 4.61 3dr3A1 LEU 172 HB2 -0.01 -0.01 -0.07 -0.04 1.64 1.51 3dr3A1 LEU 172 HB3 0.01 0.12 -0.10 -0.04 1.64 1.63 3dr3A1 LEU 172 HG -0.02 -0.08 -0.30 -0.04 1.64 1.20 3dr3A1 LEU 172 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 3dr3A1 LEU 172 HD23 -0.00 0.02 -0.30 -0.04 0.89 0.56 3dr3A1 ASP 173 H 0.01 0.69 0.06 -0.55 8.40 8.61 3dr3A1 ASP 173 HA 0.01 0.08 0.75 -0.75 4.63 4.72 3dr3A1 ASP 173 HB2 -0.00 -0.01 -0.13 -0.04 2.71 2.53 3dr3A1 ASP 173 HB3 0.01 0.11 -0.02 -0.04 2.70 2.75 3dr3A1 LEU 174 H 0.02 0.25 0.04 -0.55 8.37 8.14 3dr3A1 LEU 174 HA 0.07 0.28 0.26 -0.75 4.35 4.21 3dr3A1 LEU 174 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 3dr3A1 LEU 174 HB3 -0.02 0.00 0.09 -0.04 1.64 1.68 3dr3A1 LEU 174 HG -0.00 0.03 -0.13 -0.04 1.64 1.49 3dr3A1 LEU 174 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 3dr3A1 LEU 174 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 3dr3A1 ASN 175 H 0.07 0.01 -0.44 -0.55 8.53 7.62 3dr3A1 ASN 175 HA 0.16 0.08 0.49 -0.75 4.76 4.74 3dr3A1 ASN 175 HB2 0.05 -0.02 -0.04 -0.04 2.88 2.84 3dr3A1 ASN 175 HB3 0.06 0.00 0.01 -0.04 2.79 2.82 3dr3A1 ASN 175 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 3dr3A1 ASN 175 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.72 3dr3A1 GLN 176 H 0.12 0.40 -0.30 -0.55 8.47 8.14 3dr3A1 GLN 176 HA 0.09 0.07 0.74 -0.75 4.36 4.51 3dr3A1 GLN 176 HB2 0.06 -0.05 0.04 -0.04 2.15 2.16 3dr3A1 GLN 176 HB3 0.08 0.06 0.19 -0.04 2.02 2.31 3dr3A1 GLN 176 HG2 0.12 0.05 -0.26 -0.04 2.40 2.27 3dr3A1 GLN 176 HG3 0.08 0.01 -0.04 -0.04 2.39 2.40 3dr3A1 GLN 176 HE21 0.18 -0.04 -0.12 -0.04 6.97 6.96 3dr3A1 GLN 176 HE22 0.12 0.09 -0.14 -0.04 7.69 7.72 3dr3A1 TRP 177 H 0.28 0.07 -0.05 -0.55 7.97 7.72 3dr3A1 TRP 177 HA 0.03 0.23 0.41 -0.75 4.62 4.53 3dr3A1 TRP 177 HB2 0.05 -0.12 -0.01 -0.04 3.23 3.12 3dr3A1 TRP 177 HB3 0.05 0.02 -0.12 -0.04 3.23 3.14 3dr3A1 TRP 177 HD1 0.02 0.10 -0.23 -0.04 7.22 7.07 3dr3A1 TRP 177 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.15 3dr3A1 TRP 177 HE3 0.09 -0.02 -0.43 -0.04 7.59 7.18 3dr3A1 TRP 177 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 3dr3A1 TRP 177 HZ3 0.09 0.00 -0.07 -0.04 7.13 7.12 3dr3A1 TRP 177 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12 3dr3A1 PRO 178 HA 0.12 0.19 0.68 -0.51 4.44 4.92 3dr3A1 PRO 178 HB2 0.08 -0.05 -0.02 -0.04 2.28 2.25 3dr3A1 PRO 178 HB3 0.07 -0.00 -0.08 -0.04 2.02 1.98 3dr3A1 PRO 178 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 3dr3A1 PRO 178 HG3 0.06 0.01 0.03 -0.04 2.03 2.09 3dr3A1 PRO 178 HD2 0.05 0.26 0.25 -0.04 3.68 4.20 3dr3A1 PRO 178 HD3 0.10 0.22 0.23 -0.04 3.65 4.17 3dr3A1 VAL 179 H 0.10 0.60 0.34 -0.55 8.24 8.73 3dr3A1 VAL 179 HA 0.12 0.08 0.88 -0.75 4.13 4.45 3dr3A1 VAL 179 HB 0.06 -0.04 0.26 -0.04 2.12 2.37 3dr3A1 VAL 179 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.78 3dr3A1 VAL 179 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 3dr3A1 ILE 180 H 0.11 0.83 0.23 -0.55 8.25 8.87 3dr3A1 ILE 180 HA 0.10 0.20 0.92 -0.75 4.18 4.65 3dr3A1 ILE 180 HB 0.30 -0.01 0.23 -0.04 1.89 2.36 3dr3A1 ILE 180 HG12 0.11 0.00 -0.16 -0.04 1.49 1.40 3dr3A1 ILE 180 HG13 0.12 -0.02 -0.34 -0.04 1.21 0.93 3dr3A1 ILE 180 HG23 0.25 -0.03 -0.23 -0.04 0.93 0.88 3dr3A1 ILE 180 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.76 3dr3A1 ASN 181 H 0.04 0.64 0.26 -0.55 8.53 8.93 3dr3A1 ASN 181 HA -0.04 0.25 1.05 -0.75 4.76 5.27 3dr3A1 ASN 181 HB2 -0.01 0.05 0.19 -0.04 2.88 3.06 3dr3A1 ASN 181 HB3 -0.05 -0.01 0.01 -0.04 2.79 2.71 3dr3A1 ASN 181 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 3dr3A1 ASN 181 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 3dr3A1 ALA 182 H 0.02 0.60 0.36 -0.55 8.40 8.83 3dr3A1 ALA 182 HA 0.13 0.33 1.18 -0.75 4.34 5.23 3dr3A1 ALA 182 HB3 0.25 -0.03 -0.13 -0.04 1.41 1.46 3dr3A1 THR 183 H 0.19 0.59 0.38 -0.55 8.28 8.89 3dr3A1 THR 183 HA 0.25 0.25 1.05 -0.75 4.39 5.19 3dr3A1 THR 183 HB 0.21 -0.06 0.11 -0.04 4.32 4.54 3dr3A1 THR 183 HG23 0.24 0.00 -0.21 -0.04 1.22 1.21 3dr3A1 SER 184 H 0.25 0.67 0.40 -0.55 8.46 9.23 3dr3A1 SER 184 HA 0.15 0.22 1.14 -0.75 4.49 5.25 3dr3A1 SER 184 HB2 0.00 -0.09 0.03 -0.04 3.95 3.85 3dr3A1 SER 184 HB3 0.22 0.03 0.10 -0.04 3.93 4.23 3dr3A1 GLY 185 H 0.08 0.50 0.20 -0.55 8.43 8.67 3dr3A1 GLY 185 HA2 -0.91 0.26 0.60 -0.51 4.01 3.45 3dr3A1 GLY 185 HA3 -0.14 -0.14 -0.17 -0.51 4.01 3.05 3dr3A1 VAL 186 H -0.21 0.56 0.41 -0.55 8.24 8.45 3dr3A1 VAL 186 HA -0.10 0.07 0.25 -0.75 4.13 3.60 3dr3A1 VAL 186 HB -0.08 -0.03 0.10 -0.04 2.12 2.07 3dr3A1 VAL 186 HG13 -0.05 0.02 0.08 -0.04 0.97 0.99 3dr3A1 VAL 186 HG23 -0.20 0.06 0.11 -0.04 0.95 0.88 3dr3A1 SER 187 H -0.06 0.47 -0.06 -0.55 8.46 8.27 3dr3A1 SER 187 HA 0.08 0.08 0.41 -0.75 4.49 4.30 3dr3A1 SER 187 HB2 -0.03 -0.10 0.03 -0.04 3.95 3.80 3dr3A1 SER 187 HB3 -0.22 0.03 0.11 -0.04 3.93 3.81 3dr3A1 GLY 188 H 0.02 0.43 -0.35 -0.55 8.43 7.98 3dr3A1 GLY 188 HA2 0.08 -0.01 0.40 -0.51 4.01 3.97 3dr3A1 GLY 188 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 3dr3A1 ALA 189 H 0.05 0.53 -0.31 -0.55 8.40 8.12 3dr3A1 ALA 189 HA 0.06 0.04 0.59 -0.75 4.34 4.27 3dr3A1 ALA 189 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3dr3A1 GLY 190 H 0.16 0.40 -0.37 -0.55 8.43 8.07 3dr3A1 GLY 190 HA2 0.06 -0.13 0.37 -0.51 4.01 3.81 3dr3A1 GLY 190 HA3 0.02 0.12 0.60 -0.51 4.01 4.24 3dr3A1 ARG 191 H -0.28 -0.00 0.21 -0.55 8.46 7.83 3dr3A1 ARG 191 HA -0.42 0.14 0.59 -0.75 4.34 3.90 3dr3A1 ARG 191 HB2 -1.42 -0.08 0.17 -0.04 1.90 0.53 3dr3A1 ARG 191 HB3 -0.37 -0.06 0.22 -0.04 1.80 1.55 3dr3A1 ARG 191 HG2 -0.19 -0.02 -0.13 -0.04 1.67 1.29 3dr3A1 ARG 191 HG3 -0.32 0.04 0.04 -0.04 1.67 1.39 3dr3A1 ARG 191 HD2 -0.14 0.05 0.06 -0.04 3.22 3.15 3dr3A1 ARG 191 HD3 -0.13 -0.04 0.00 -0.04 3.22 3.02 3dr3A1 LYS 192 H -0.03 0.29 0.15 -0.55 8.42 8.27 3dr3A1 LYS 192 HA -0.04 0.00 0.49 -0.75 4.32 4.02 3dr3A1 LYS 192 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.73 3dr3A1 LYS 192 HB3 -0.03 0.17 -0.46 -0.04 1.79 1.43 3dr3A1 LYS 192 HG2 0.01 0.06 -0.23 -0.04 1.46 1.26 3dr3A1 LYS 192 HG3 0.00 -0.10 -0.62 -0.04 1.46 0.70 3dr3A1 LYS 192 HD2 0.00 -0.07 -0.14 -0.04 1.69 1.44 3dr3A1 LYS 192 HD3 0.01 0.18 -0.22 -0.04 1.68 1.60 3dr3A1 LYS 192 HE2 0.01 0.07 -0.12 -0.04 2.99 2.91 3dr3A1 LYS 192 HE3 -0.00 -0.18 -0.15 -0.04 2.99 2.62 3dr3A1 ALA 193 H -0.01 0.18 0.10 -0.55 8.40 8.12 3dr3A1 ALA 193 HA 0.02 0.17 0.77 -0.75 4.34 4.54 3dr3A1 ALA 193 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3dr3A1 ALA 194 H 0.01 0.34 0.05 -0.55 8.40 8.26 3dr3A1 ALA 194 HA 0.00 0.18 0.41 -0.75 4.34 4.18 3dr3A1 ALA 194 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 3dr3A1 ILE 195 H -0.00 0.19 0.11 -0.55 8.25 8.00 3dr3A1 ILE 195 HA 0.01 0.10 0.53 -0.75 4.18 4.06 3dr3A1 ILE 195 HB -0.00 -0.01 0.14 -0.04 1.89 1.98 3dr3A1 ILE 195 HG12 0.00 -0.06 0.08 -0.04 1.49 1.47 3dr3A1 ILE 195 HG13 0.00 0.05 0.05 -0.04 1.21 1.28 3dr3A1 ILE 195 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 3dr3A1 ILE 195 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 3dr3A1 SER 196 H -0.02 0.05 -0.11 -0.55 8.46 7.83 3dr3A1 SER 196 HA -0.04 0.14 0.19 -0.75 4.49 4.03 3dr3A1 SER 196 HB2 -0.08 0.06 0.02 -0.04 3.95 3.92 3dr3A1 SER 196 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 3dr3A1 ASN 197 H -0.02 0.04 -0.40 -0.55 8.53 7.60 3dr3A1 ASN 197 HA -0.06 0.23 0.80 -0.75 4.76 4.98 3dr3A1 ASN 197 HB2 -0.00 0.01 0.14 -0.04 2.88 2.99 3dr3A1 ASN 197 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 3dr3A1 ASN 197 HD21 0.04 0.30 0.07 -0.04 7.03 7.40 3dr3A1 ASN 197 HD22 0.07 0.03 0.02 -0.04 7.74 7.82 3dr3A1 SER 198 H -0.00 0.35 -0.24 -0.55 8.46 8.02 3dr3A1 SER 198 HA 0.05 0.02 0.61 -0.75 4.49 4.42 3dr3A1 SER 198 HB2 0.02 0.10 0.23 -0.04 3.95 4.26 3dr3A1 SER 198 HB3 0.03 0.01 0.12 -0.04 3.93 4.04 3dr3A1 PHE 199 H 0.18 0.11 0.17 -0.55 8.34 8.25 3dr3A1 PHE 199 HA -0.00 0.12 0.23 -0.75 4.62 4.21 3dr3A1 PHE 199 HB2 0.01 0.01 0.16 -0.04 3.15 3.28 3dr3A1 PHE 199 HB3 0.00 -0.06 0.13 -0.04 3.06 3.09 3dr3A1 PHE 199 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.05 3dr3A1 PHE 199 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 3dr3A1 PHE 199 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 3dr3A1 CYS 200 H 0.20 0.04 -0.11 -0.55 8.50 8.08 3dr3A1 CYS 200 HA 0.17 0.14 0.38 -0.75 4.58 4.51 3dr3A1 CYS 200 HB2 0.09 -0.03 0.02 -0.04 2.97 3.01 3dr3A1 CYS 200 HB3 0.08 0.03 0.09 -0.04 2.97 3.14 3dr3A1 GLU 201 H -0.00 0.37 -0.56 -0.55 8.60 7.85 3dr3A1 GLU 201 HA -0.01 0.08 0.55 -0.75 4.29 4.16 3dr3A1 GLU 201 HB2 -0.02 0.19 0.01 -0.04 2.09 2.23 3dr3A1 GLU 201 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.90 3dr3A1 GLU 201 HG2 0.02 -0.15 -0.08 -0.04 2.34 2.08 3dr3A1 GLU 201 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 3dr3A1 VAL 202 H -0.14 0.39 -0.27 -0.55 8.24 7.67 3dr3A1 VAL 202 HA -0.10 0.10 0.66 -0.75 4.13 4.05 3dr3A1 VAL 202 HB -0.30 0.06 0.05 -0.04 2.12 1.89 3dr3A1 VAL 202 HG13 -0.17 -0.02 -0.31 -0.04 0.97 0.43 3dr3A1 VAL 202 HG23 -0.14 0.05 -0.15 -0.04 0.95 0.67 3dr3A1 SER 203 H -0.06 0.13 -0.08 -0.55 8.46 7.90 3dr3A1 SER 203 HA -0.05 0.12 0.56 -0.75 4.49 4.36 3dr3A1 SER 203 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 3dr3A1 SER 203 HB3 -0.02 0.12 -0.03 -0.04 3.93 3.95 3dr3A1 LEU 204 H 0.00 0.27 0.14 -0.55 8.37 8.24 3dr3A1 LEU 204 HA 0.03 0.33 0.55 -0.75 4.35 4.51 3dr3A1 LEU 204 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 3dr3A1 LEU 204 HB3 0.03 -0.02 0.09 -0.04 1.64 1.70 3dr3A1 LEU 204 HG 0.07 0.00 -0.19 -0.04 1.64 1.48 3dr3A1 LEU 204 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 3dr3A1 LEU 204 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3dr3A1 GLN 205 H 0.09 0.34 0.20 -0.55 8.47 8.55 3dr3A1 GLN 205 HA 0.06 0.16 0.69 -0.75 4.36 4.51 3dr3A1 GLN 205 HB2 0.02 0.02 -0.17 -0.04 2.15 1.98 3dr3A1 GLN 205 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 3dr3A1 GLN 205 HG2 0.03 0.33 0.04 -0.04 2.40 2.76 3dr3A1 GLN 205 HG3 0.02 -0.02 0.17 -0.04 2.39 2.51 3dr3A1 GLN 205 HE21 0.00 -0.05 0.04 -0.04 6.97 6.92 3dr3A1 GLN 205 HE22 0.01 0.00 0.06 -0.04 7.69 7.72 3dr3A1 PRO 206 HA -0.51 0.24 0.95 -0.51 4.44 4.60 3dr3A1 PRO 206 HB2 -0.21 -0.04 -0.02 -0.04 2.28 1.97 3dr3A1 PRO 206 HB3 -0.57 0.06 0.11 -0.04 2.02 1.59 3dr3A1 PRO 206 HG2 -0.04 0.03 0.08 -0.04 2.03 2.05 3dr3A1 PRO 206 HG3 0.06 0.04 0.06 -0.04 2.03 2.14 3dr3A1 PRO 206 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 3dr3A1 PRO 206 HD3 0.09 0.12 0.16 -0.04 3.65 3.98 3dr3A1 TYR 207 H -0.48 0.69 0.33 -0.55 8.29 8.29 3dr3A1 TYR 207 HA -0.09 0.11 0.59 -0.75 4.56 4.42 3dr3A1 TYR 207 HB2 -0.02 -0.09 0.14 -0.04 3.06 3.05 3dr3A1 TYR 207 HB3 -0.05 0.14 -0.15 -0.04 2.98 2.87 3dr3A1 TYR 207 HD2 0.00 0.01 -0.15 -0.04 7.15 6.97 3dr3A1 TYR 207 HE2 0.17 -0.01 -0.32 -0.04 6.85 6.65 3dr3A1 GLY 208 H 0.14 0.18 0.15 -0.55 8.43 8.35 3dr3A1 GLY 208 HA2 0.06 0.08 0.31 -0.51 4.01 3.95 3dr3A1 GLY 208 HA3 0.05 0.00 0.41 -0.51 4.01 3.97 3dr3A1 VAL 209 H -0.06 0.06 -0.27 -0.55 8.24 7.42 3dr3A1 VAL 209 HA -0.28 0.09 0.43 -0.75 4.13 3.61 3dr3A1 VAL 209 HB -0.05 -0.00 0.09 -0.04 2.12 2.11 3dr3A1 VAL 209 HG13 -0.29 0.02 -0.07 -0.04 0.97 0.59 3dr3A1 VAL 209 HG23 -0.19 -0.00 -0.12 -0.04 0.95 0.60 3dr3A1 PHE 210 H -0.30 0.19 0.31 -0.55 8.34 7.99 3dr3A1 PHE 210 HA 0.06 0.02 0.41 -0.75 4.62 4.37 3dr3A1 PHE 210 HB2 0.01 0.17 0.02 -0.04 3.15 3.31 3dr3A1 PHE 210 HB3 0.05 0.00 0.24 -0.04 3.06 3.31 3dr3A1 PHE 210 HD2 0.04 0.03 -0.02 -0.04 7.28 7.29 3dr3A1 PHE 210 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 3dr3A1 PHE 210 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 3dr3A1 THR 211 H 0.09 0.38 -0.45 -0.55 8.28 7.75 3dr3A1 THR 211 HA 0.17 0.25 0.90 -0.75 4.39 4.96 3dr3A1 THR 211 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 3dr3A1 THR 211 HG23 0.06 0.07 -0.20 -0.04 1.22 1.11 3dr3A1 HIS 212 H 0.16 0.37 0.27 -0.55 8.41 8.65 3dr3A1 HIS 212 HA 0.03 0.03 0.38 -0.75 4.63 4.30 3dr3A1 HIS 212 HB2 -0.09 0.19 0.31 -0.04 3.26 3.63 3dr3A1 HIS 212 HB3 0.18 -0.05 0.18 -0.04 3.20 3.48 3dr3A1 HIS 212 HD2 -0.02 0.03 -0.02 -0.04 6.97 6.92 3dr3A1 HIS 212 HE1 -1.03 0.00 0.01 -0.04 7.75 6.69 3dr3A1 ARG 213 H -0.40 0.15 0.26 -0.55 8.46 7.92 3dr3A1 ARG 213 HA -0.24 0.15 0.43 -0.75 4.34 3.92 3dr3A1 ARG 213 HB2 -0.29 -0.04 0.07 -0.04 1.90 1.60 3dr3A1 ARG 213 HB3 -0.51 0.25 0.20 -0.04 1.80 1.70 3dr3A1 ARG 213 HG2 -0.53 -0.02 0.23 -0.04 1.67 1.31 3dr3A1 ARG 213 HG3 -0.27 -0.09 0.02 -0.04 1.67 1.29 3dr3A1 ARG 213 HD2 -0.11 -0.05 0.03 -0.04 3.22 3.05 3dr3A1 ARG 213 HD3 -0.34 0.09 0.09 -0.04 3.22 3.01 3dr3A1 HIS 214 H 0.60 0.04 -0.39 -0.55 8.41 8.12 3dr3A1 HIS 214 HA 0.11 0.12 0.65 -0.75 4.63 4.75 3dr3A1 HIS 214 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.21 3dr3A1 HIS 214 HB3 -0.25 0.01 -0.03 -0.04 3.20 2.88 3dr3A1 HIS 214 HD2 0.26 0.06 -0.21 -0.04 6.97 7.04 3dr3A1 HIS 214 HE1 0.31 -0.03 0.08 -0.04 7.75 8.06 3dr3A1 GLN 215 H 0.18 0.43 -0.17 -0.55 8.47 8.36 3dr3A1 GLN 215 HA -0.04 0.03 0.43 -0.75 4.36 4.03 3dr3A1 GLN 215 HB2 0.31 -0.02 0.13 -0.04 2.15 2.53 3dr3A1 GLN 215 HB3 0.10 0.13 0.05 -0.04 2.02 2.26 3dr3A1 GLN 215 HG2 0.15 -0.04 -0.03 -0.04 2.40 2.44 3dr3A1 GLN 215 HG3 0.22 -0.03 0.06 -0.04 2.39 2.60 3dr3A1 GLN 215 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.84 3dr3A1 GLN 215 HE22 0.08 0.39 0.14 -0.04 7.69 8.25 3dr3A1 PRO 216 HA -0.07 0.08 0.51 -0.51 4.44 4.44 3dr3A1 PRO 216 HB2 0.03 0.00 -0.08 -0.04 2.28 2.19 3dr3A1 PRO 216 HB3 -0.26 0.04 0.04 -0.04 2.02 1.80 3dr3A1 PRO 216 HG2 -0.47 0.13 0.03 -0.04 2.03 1.68 3dr3A1 PRO 216 HG3 -2.43 0.05 0.01 -0.04 2.03 -0.38 3dr3A1 PRO 216 HD2 -0.27 0.02 -0.19 -0.04 3.68 3.20 3dr3A1 PRO 216 HD3 -0.42 0.16 0.01 -0.04 3.65 3.37 3dr3A1 GLU 217 H 0.12 0.28 -0.32 -0.55 8.60 8.14 3dr3A1 GLU 217 HA -0.06 0.05 0.46 -0.75 4.29 3.98 3dr3A1 GLU 217 HB2 0.33 0.03 0.09 -0.04 2.09 2.50 3dr3A1 GLU 217 HB3 0.13 0.05 0.14 -0.04 1.99 2.27 3dr3A1 GLU 217 HG2 0.15 0.04 -0.29 -0.04 2.34 2.21 3dr3A1 GLU 217 HG3 0.13 0.04 -0.07 -0.04 2.34 2.40 3dr3A1 ILE 218 H -0.03 0.54 -0.13 -0.55 8.25 8.09 3dr3A1 ILE 218 HA 0.00 0.02 0.38 -0.75 4.18 3.83 3dr3A1 ILE 218 HB -0.09 0.13 0.11 -0.04 1.89 2.00 3dr3A1 ILE 218 HG12 -0.08 -0.02 0.00 -0.04 1.49 1.35 3dr3A1 ILE 218 HG13 -0.12 -0.00 0.05 -0.04 1.21 1.09 3dr3A1 ILE 218 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.63 3dr3A1 ILE 218 HD13 -0.47 -0.04 -0.24 -0.04 0.88 0.09 3dr3A1 ALA 219 H -0.07 0.47 -0.14 -0.55 8.40 8.12 3dr3A1 ALA 219 HA -0.11 0.26 0.37 -0.75 4.34 4.11 3dr3A1 ALA 219 HB3 -0.13 -0.05 0.04 -0.04 1.41 1.22 3dr3A1 THR 220 H -0.13 0.67 -0.05 -0.55 8.28 8.22 3dr3A1 THR 220 HA -0.19 -0.02 0.40 -0.75 4.39 3.84 3dr3A1 THR 220 HB -0.43 0.04 0.12 -0.04 4.32 4.01 3dr3A1 THR 220 HG23 -0.40 -0.02 -0.11 -0.04 1.22 0.65 3dr3A1 HIS 221 H -0.18 0.49 -0.17 -0.55 8.41 8.01 3dr3A1 HIS 221 HA -0.19 0.06 0.42 -0.75 4.63 4.17 3dr3A1 HIS 221 HB2 -0.17 0.10 0.09 -0.04 3.26 3.25 3dr3A1 HIS 221 HB3 -0.12 -0.03 -0.01 -0.04 3.20 3.00 3dr3A1 HIS 221 HD2 -0.55 -0.03 -0.01 -0.04 6.97 6.34 3dr3A1 HIS 221 HE1 -0.43 0.02 0.07 -0.04 7.75 7.37 3dr3A1 LEU 222 H -0.05 0.51 -0.17 -0.55 8.37 8.11 3dr3A1 LEU 222 HA -0.08 0.09 0.67 -0.75 4.35 4.27 3dr3A1 LEU 222 HB2 -0.08 0.10 0.05 -0.04 1.64 1.67 3dr3A1 LEU 222 HB3 -0.08 -0.06 -0.02 -0.04 1.64 1.43 3dr3A1 LEU 222 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 3dr3A1 LEU 222 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.66 3dr3A1 LEU 222 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.68 3dr3A1 GLY 223 H -0.12 0.29 -0.46 -0.55 8.43 7.59 3dr3A1 GLY 223 HA2 -0.12 -0.02 0.29 -0.51 4.01 3.66 3dr3A1 GLY 223 HA3 -0.10 0.03 0.49 -0.51 4.01 3.92 3dr3A1 ALA 224 H -0.14 0.46 -0.04 -0.55 8.40 8.13 3dr3A1 ALA 224 HA -0.18 0.02 0.56 -0.75 4.34 3.97 3dr3A1 ALA 224 HB3 -0.12 0.04 -0.15 -0.04 1.41 1.14 3dr3A1 ASP 225 H -0.46 0.12 0.08 -0.55 8.40 7.59 3dr3A1 ASP 225 HA -0.54 -0.01 0.55 -0.75 4.63 3.88 3dr3A1 ASP 225 HB2 -1.88 0.04 0.09 -0.04 2.71 0.92 3dr3A1 ASP 225 HB3 -3.06 0.02 -0.04 -0.04 2.70 -0.42 3dr3A1 VAL 226 H -0.25 0.16 0.20 -0.55 8.24 7.80 3dr3A1 VAL 226 HA 0.12 0.21 0.84 -0.75 4.13 4.54 3dr3A1 VAL 226 HB 0.10 0.13 -0.05 -0.04 2.12 2.26 3dr3A1 VAL 226 HG13 -0.04 0.05 -0.31 -0.04 0.97 0.64 3dr3A1 VAL 226 HG23 0.04 -0.06 -0.22 -0.04 0.95 0.67 3dr3A1 ILE 227 H 0.30 0.74 0.22 -0.55 8.25 8.95 3dr3A1 ILE 227 HA 0.29 0.09 0.90 -0.75 4.18 4.71 3dr3A1 ILE 227 HB 0.14 -0.04 0.17 -0.04 1.89 2.11 3dr3A1 ILE 227 HG12 0.39 0.04 -0.08 -0.04 1.49 1.80 3dr3A1 ILE 227 HG13 0.14 0.00 -0.03 -0.04 1.21 1.29 3dr3A1 ILE 227 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3dr3A1 ILE 227 HD13 0.33 0.01 -0.03 -0.04 0.88 1.15 3dr3A1 PHE 228 H 0.12 0.21 0.12 -0.55 8.34 8.24 3dr3A1 PHE 228 HA -0.05 0.32 0.95 -0.75 4.62 5.09 3dr3A1 PHE 228 HB2 -0.01 0.07 -0.15 -0.04 3.15 3.02 3dr3A1 PHE 228 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.01 3dr3A1 PHE 228 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.08 3dr3A1 PHE 228 HE2 -0.56 -0.06 -0.15 -0.04 7.38 6.57 3dr3A1 PHE 228 HZ -1.73 -0.06 -0.12 -0.04 7.32 5.36 3dr3A1 THR 229 H -0.48 0.75 0.29 -0.55 8.28 8.29 3dr3A1 THR 229 HA -0.72 0.20 1.06 -0.75 4.39 4.17 3dr3A1 THR 229 HB -0.24 -0.03 0.20 -0.04 4.32 4.21 3dr3A1 THR 229 HG23 -0.52 0.02 -0.00 -0.04 1.22 0.68 3dr3A1 PRO 230 HA -0.56 0.21 0.83 -0.51 4.44 4.41 3dr3A1 PRO 230 HB2 -0.88 0.02 0.01 -0.04 2.28 1.39 3dr3A1 PRO 230 HB3 -1.49 -0.05 0.03 -0.04 2.02 0.47 3dr3A1 PRO 230 HG2 -1.64 0.03 -0.01 -0.04 2.03 0.37 3dr3A1 PRO 230 HG3 -1.13 -0.08 0.03 -0.04 2.03 0.80 3dr3A1 PRO 230 HD2 -0.78 0.31 0.33 -0.04 3.68 3.51 3dr3A1 PRO 230 HD3 -1.27 0.11 0.10 -0.04 3.65 2.55 3dr3A1 HIS 231 H 0.11 0.31 0.40 -0.55 8.41 8.68 3dr3A1 HIS 231 HA 0.08 0.23 0.96 -0.75 4.63 5.15 3dr3A1 HIS 231 HB2 0.04 -0.08 0.09 -0.04 3.26 3.27 3dr3A1 HIS 231 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.03 3dr3A1 HIS 231 HD2 -0.03 -0.02 -0.18 -0.04 6.97 6.69 3dr3A1 HIS 231 HE1 -0.17 -0.00 -0.00 -0.04 7.75 7.54 3dr3A1 LEU 232 H 0.23 0.55 0.27 -0.55 8.37 8.88 3dr3A1 LEU 232 HA 0.08 0.17 0.92 -0.75 4.35 4.77 3dr3A1 LEU 232 HB2 -0.17 -0.06 0.05 -0.04 1.64 1.42 3dr3A1 LEU 232 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.72 3dr3A1 LEU 232 HG -0.13 0.10 -0.17 -0.04 1.64 1.39 3dr3A1 LEU 232 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.72 3dr3A1 LEU 232 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 3dr3A1 GLY 233 H -0.25 0.65 0.28 -0.55 8.43 8.57 3dr3A1 GLY 233 HA2 -0.04 0.27 0.81 -0.51 4.01 4.55 3dr3A1 GLY 233 HA3 -0.16 -0.07 0.20 -0.51 4.01 3.47 3dr3A1 ASN 234 H 0.04 0.17 0.09 -0.55 8.53 8.29 3dr3A1 ASN 234 HA -0.20 0.14 0.41 -0.75 4.76 4.36 3dr3A1 ASN 234 HB2 -0.15 0.01 0.09 -0.04 2.88 2.79 3dr3A1 ASN 234 HB3 -0.10 0.09 -0.08 -0.04 2.79 2.66 3dr3A1 ASN 234 HD21 0.05 -0.05 0.07 -0.04 7.03 7.06 3dr3A1 ASN 234 HD22 -0.00 0.03 0.08 -0.04 7.74 7.81 3dr3A1 PHE 235 H -0.50 0.58 0.02 -0.55 8.34 7.89 3dr3A1 PHE 235 HA -0.01 0.16 0.47 -0.75 4.62 4.48 3dr3A1 PHE 235 HB2 -0.00 -0.02 0.12 -0.04 3.15 3.20 3dr3A1 PHE 235 HB3 -0.00 0.15 0.02 -0.04 3.06 3.18 3dr3A1 PHE 235 HD2 -0.00 -0.01 -0.36 -0.04 7.28 6.87 3dr3A1 PHE 235 HE2 0.02 0.04 -0.26 -0.04 7.38 7.14 3dr3A1 PHE 235 HZ 0.04 0.04 -0.37 -0.04 7.32 6.99 3dr3A1 PRO 236 HA -0.06 0.01 0.70 -0.51 4.44 4.58 3dr3A1 PRO 236 HB2 -0.04 0.02 0.04 -0.04 2.28 2.25 3dr3A1 PRO 236 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 3dr3A1 PRO 236 HG2 0.06 0.03 0.14 -0.04 2.03 2.21 3dr3A1 PRO 236 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 3dr3A1 PRO 236 HD2 0.19 0.14 0.25 -0.04 3.68 4.22 3dr3A1 PRO 236 HD3 0.11 0.21 0.19 -0.04 3.65 4.12 3dr3A1 ARG 237 H 0.26 0.29 0.01 -0.55 8.46 8.47 3dr3A1 ARG 237 HA 0.07 0.07 1.01 -0.75 4.34 4.74 3dr3A1 ARG 237 HB2 0.06 0.09 0.07 -0.04 1.90 2.07 3dr3A1 ARG 237 HB3 0.04 -0.09 0.02 -0.04 1.80 1.74 3dr3A1 ARG 237 HG2 -0.02 -0.06 -0.59 -0.04 1.67 0.96 3dr3A1 ARG 237 HG3 -0.02 0.11 -0.08 -0.04 1.67 1.64 3dr3A1 ARG 237 HD2 -0.01 -0.08 -0.00 -0.04 3.22 3.09 3dr3A1 ARG 237 HD3 -0.07 0.08 -0.07 -0.04 3.22 3.12 3dr3A1 GLY 238 H 0.11 0.01 0.25 -0.55 8.43 8.26 3dr3A1 GLY 238 HA2 0.09 0.02 0.62 -0.51 4.01 4.22 3dr3A1 GLY 238 HA3 0.13 0.29 0.81 -0.51 4.01 4.73 3dr3A1 ILE 239 H 0.08 0.71 0.41 -0.55 8.25 8.90 3dr3A1 ILE 239 HA 0.18 0.41 0.94 -0.75 4.18 4.96 3dr3A1 ILE 239 HB 0.04 -0.06 0.01 -0.04 1.89 1.85 3dr3A1 ILE 239 HG12 -0.08 0.06 -0.08 -0.04 1.49 1.36 3dr3A1 ILE 239 HG13 -0.03 -0.07 -0.10 -0.04 1.21 0.96 3dr3A1 ILE 239 HG23 0.19 0.02 -0.30 -0.04 0.93 0.80 3dr3A1 ILE 239 HD13 -0.35 -0.01 -0.18 -0.04 0.88 0.30 3dr3A1 LEU 240 H 0.17 0.52 0.32 -0.55 8.37 8.84 3dr3A1 LEU 240 HA 0.06 0.25 0.96 -0.75 4.35 4.87 3dr3A1 LEU 240 HB2 0.01 -0.09 0.02 -0.04 1.64 1.55 3dr3A1 LEU 240 HB3 0.06 -0.04 0.13 -0.04 1.64 1.75 3dr3A1 LEU 240 HG 0.01 0.10 -0.06 -0.04 1.64 1.65 3dr3A1 LEU 240 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 3dr3A1 LEU 240 HD23 0.01 -0.01 -0.34 -0.04 0.89 0.51 3dr3A1 GLU 241 H 0.08 0.83 0.33 -0.55 8.60 9.29 3dr3A1 GLU 241 HA 0.12 0.22 1.08 -0.75 4.29 4.96 3dr3A1 GLU 241 HB2 0.11 -0.01 0.07 -0.04 2.09 2.23 3dr3A1 GLU 241 HB3 0.15 0.03 -0.07 -0.04 1.99 2.05 3dr3A1 GLU 241 HG2 0.26 -0.05 -0.29 -0.04 2.34 2.22 3dr3A1 GLU 241 HG3 0.16 0.05 -0.19 -0.04 2.34 2.32 3dr3A1 THR 242 H 0.05 0.74 0.34 -0.55 8.28 8.87 3dr3A1 THR 242 HA 0.04 0.20 1.03 -0.75 4.39 4.90 3dr3A1 THR 242 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 3dr3A1 THR 242 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.03 3dr3A1 ILE 243 H 0.06 0.53 0.23 -0.55 8.25 8.53 3dr3A1 ILE 243 HA 0.07 0.34 1.01 -0.75 4.18 4.84 3dr3A1 ILE 243 HB 0.07 0.04 0.12 -0.04 1.89 2.08 3dr3A1 ILE 243 HG12 0.10 -0.05 -0.19 -0.04 1.49 1.31 3dr3A1 ILE 243 HG13 0.08 -0.09 -0.40 -0.04 1.21 0.77 3dr3A1 ILE 243 HG23 0.07 -0.00 -0.27 -0.04 0.93 0.69 3dr3A1 ILE 243 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.78 3dr3A1 THR 244 H 0.07 0.61 0.41 -0.55 8.28 8.83 3dr3A1 THR 244 HA 0.08 0.33 1.12 -0.75 4.39 5.16 3dr3A1 THR 244 HB 0.05 -0.04 0.18 -0.04 4.32 4.48 3dr3A1 THR 244 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.15 3dr3A1 CYS 245 H 0.10 0.74 0.44 -0.55 8.50 9.23 3dr3A1 CYS 245 HA 0.10 0.18 0.91 -0.75 4.58 5.01 3dr3A1 CYS 245 HB2 0.06 -0.07 -0.10 -0.04 2.97 2.83 3dr3A1 CYS 245 HB3 0.05 0.10 -0.08 -0.04 2.97 3.00 3dr3A1 ARG 246 H 0.08 0.28 0.15 -0.55 8.46 8.42 3dr3A1 ARG 246 HA -0.08 0.21 1.10 -0.75 4.34 4.82 3dr3A1 ARG 246 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 3dr3A1 ARG 246 HB3 0.02 0.04 0.22 -0.04 1.80 2.03 3dr3A1 ARG 246 HG2 -0.08 0.20 -0.03 -0.04 1.67 1.71 3dr3A1 ARG 246 HG3 -0.29 0.06 0.14 -0.04 1.67 1.54 3dr3A1 ARG 246 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3dr3A1 ARG 246 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 3dr3A1 LEU 247 H -0.06 0.62 0.20 -0.55 8.37 8.58 3dr3A1 LEU 247 HA -0.01 0.07 0.68 -0.75 4.35 4.34 3dr3A1 LEU 247 HB2 -0.03 -0.06 -0.04 -0.04 1.64 1.48 3dr3A1 LEU 247 HB3 -0.01 0.13 -0.01 -0.04 1.64 1.72 3dr3A1 LEU 247 HG 0.02 -0.11 -0.31 -0.04 1.64 1.20 3dr3A1 LEU 247 HD13 0.03 0.00 -0.28 -0.04 0.93 0.64 3dr3A1 LEU 247 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3dr3A1 LYS 248 H -0.01 0.57 -0.03 -0.55 8.42 8.40 3dr3A1 LYS 248 HA -0.01 -0.06 0.40 -0.75 4.32 3.90 3dr3A1 LYS 248 HB2 -0.01 0.05 -0.34 -0.04 1.87 1.53 3dr3A1 LYS 248 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 3dr3A1 LYS 248 HG2 -0.01 0.12 -0.09 -0.04 1.46 1.45 3dr3A1 LYS 248 HG3 -0.01 -0.13 0.03 -0.04 1.46 1.32 3dr3A1 LYS 248 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 3dr3A1 LYS 248 HD3 -0.01 0.11 0.02 -0.04 1.68 1.76 3dr3A1 LYS 248 HE2 -0.01 0.07 0.07 -0.04 2.99 3.08 3dr3A1 LYS 248 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 3dr3A1 SER 249 H -0.01 0.05 0.15 -0.55 8.46 8.11 3dr3A1 SER 249 HA -0.02 0.01 0.46 -0.75 4.49 4.20 3dr3A1 SER 249 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 3dr3A1 SER 249 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3dr3A1 GLY 250 H -0.01 0.09 0.12 -0.55 8.43 8.09 3dr3A1 GLY 250 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 3dr3A1 GLY 250 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 3dr3A1 VAL 251 H -0.00 0.47 -0.44 -0.55 8.24 7.71 3dr3A1 VAL 251 HA 0.01 -0.03 0.43 -0.75 4.13 3.79 3dr3A1 VAL 251 HB -0.00 0.10 0.06 -0.04 2.12 2.24 3dr3A1 VAL 251 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 3dr3A1 VAL 251 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 3dr3A1 THR 252 H 0.02 0.08 0.19 -0.55 8.28 8.02 3dr3A1 THR 252 HA 0.04 0.29 0.78 -0.75 4.39 4.75 3dr3A1 THR 252 HB 0.04 -0.10 0.13 -0.04 4.32 4.35 3dr3A1 THR 252 HG23 0.02 0.09 -0.01 -0.04 1.22 1.27 3dr3A1 GLN 253 H 0.08 0.21 0.16 -0.55 8.47 8.37 3dr3A1 GLN 253 HA 0.27 0.13 0.44 -0.75 4.36 4.44 3dr3A1 GLN 253 HB2 0.10 0.05 0.19 -0.04 2.15 2.46 3dr3A1 GLN 253 HB3 0.09 -0.03 0.18 -0.04 2.02 2.21 3dr3A1 GLN 253 HG2 0.22 0.01 0.06 -0.04 2.40 2.65 3dr3A1 GLN 253 HG3 0.02 0.03 0.09 -0.04 2.39 2.48 3dr3A1 GLN 253 HE21 0.06 0.06 0.00 -0.04 6.97 7.05 3dr3A1 GLN 253 HE22 -0.28 0.07 0.02 -0.04 7.69 7.46 3dr3A1 ALA 254 H 0.08 0.11 -0.06 -0.55 8.40 7.98 3dr3A1 ALA 254 HA 0.10 0.11 0.25 -0.75 4.34 4.05 3dr3A1 ALA 254 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 3dr3A1 GLN 255 H 0.05 0.02 -0.39 -0.55 8.47 7.60 3dr3A1 GLN 255 HA 0.02 0.08 0.42 -0.75 4.36 4.12 3dr3A1 GLN 255 HB2 0.02 -0.01 0.09 -0.04 2.15 2.20 3dr3A1 GLN 255 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 3dr3A1 GLN 255 HG2 -0.01 0.08 -0.16 -0.04 2.40 2.26 3dr3A1 GLN 255 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 3dr3A1 GLN 255 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 3dr3A1 GLN 255 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.69 3dr3A1 VAL 256 H 0.02 0.42 -0.10 -0.55 8.24 8.03 3dr3A1 VAL 256 HA -0.12 0.07 0.49 -0.75 4.13 3.82 3dr3A1 VAL 256 HB -0.10 0.07 0.12 -0.04 2.12 2.17 3dr3A1 VAL 256 HG13 -0.87 -0.00 -0.21 -0.04 0.97 -0.15 3dr3A1 VAL 256 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 3dr3A1 ALA 257 H 0.13 0.65 -0.05 -0.55 8.40 8.58 3dr3A1 ALA 257 HA 0.15 0.04 0.43 -0.75 4.34 4.20 3dr3A1 ALA 257 HB3 0.27 0.01 0.09 -0.04 1.41 1.75 3dr3A1 GLN 258 H 0.04 0.60 -0.11 -0.55 8.47 8.46 3dr3A1 GLN 258 HA 0.03 -0.03 0.38 -0.75 4.36 3.99 3dr3A1 GLN 258 HB2 0.02 -0.03 0.11 -0.04 2.15 2.22 3dr3A1 GLN 258 HB3 0.02 0.08 0.18 -0.04 2.02 2.25 3dr3A1 GLN 258 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3dr3A1 GLN 258 HG3 0.01 0.03 -0.27 -0.04 2.39 2.12 3dr3A1 GLN 258 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3dr3A1 GLN 258 HE22 0.01 0.04 -0.03 -0.04 7.69 7.66 3dr3A1 ALA 259 H -0.02 0.44 -0.23 -0.55 8.40 8.04 3dr3A1 ALA 259 HA -0.01 0.02 0.36 -0.75 4.34 3.96 3dr3A1 ALA 259 HB3 -0.04 0.05 0.05 -0.04 1.41 1.43 3dr3A1 LEU 260 H -0.03 0.49 -0.19 -0.55 8.37 8.10 3dr3A1 LEU 260 HA 0.02 0.08 0.54 -0.75 4.35 4.23 3dr3A1 LEU 260 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 3dr3A1 LEU 260 HB3 0.20 -0.06 -0.05 -0.04 1.64 1.68 3dr3A1 LEU 260 HG -0.12 0.08 -0.04 -0.04 1.64 1.53 3dr3A1 LEU 260 HD13 -0.22 -0.03 -0.15 -0.04 0.93 0.49 3dr3A1 LEU 260 HD23 0.15 0.01 -0.05 -0.04 0.89 0.95 3dr3A1 GLN 261 H 0.04 0.74 -0.03 -0.55 8.47 8.67 3dr3A1 GLN 261 HA 0.04 -0.03 0.37 -0.75 4.36 3.99 3dr3A1 GLN 261 HB2 0.02 0.08 0.18 -0.04 2.15 2.38 3dr3A1 GLN 261 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 3dr3A1 GLN 261 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 3dr3A1 GLN 261 HG3 0.08 0.10 0.02 -0.04 2.39 2.55 3dr3A1 GLN 261 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 3dr3A1 GLN 261 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 3dr3A1 GLN 262 H -0.01 0.68 -0.09 -0.55 8.47 8.51 3dr3A1 GLN 262 HA -0.04 -0.02 0.36 -0.75 4.36 3.91 3dr3A1 GLN 262 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 3dr3A1 GLN 262 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 3dr3A1 GLN 262 HG2 -0.00 0.07 0.08 -0.04 2.40 2.51 3dr3A1 GLN 262 HG3 0.01 -0.05 0.00 -0.04 2.39 2.30 3dr3A1 GLN 262 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 3dr3A1 GLN 262 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.56 3dr3A1 ALA 263 H -0.11 0.41 -0.28 -0.55 8.40 7.87 3dr3A1 ALA 263 HA -0.21 0.04 0.55 -0.75 4.34 3.97 3dr3A1 ALA 263 HB3 -0.48 -0.00 0.12 -0.04 1.41 1.01 3dr3A1 TYR 264 H -0.10 0.47 -0.12 -0.55 8.29 7.99 3dr3A1 TYR 264 HA -0.09 0.22 0.97 -0.75 4.56 4.90 3dr3A1 TYR 264 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 3dr3A1 TYR 264 HB3 -0.00 -0.00 0.08 -0.04 2.98 3.01 3dr3A1 TYR 264 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 3dr3A1 TYR 264 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 3dr3A1 ALA 265 H -0.08 0.63 0.10 -0.55 8.40 8.50 3dr3A1 ALA 265 HA -0.07 0.01 0.37 -0.75 4.34 3.89 3dr3A1 ALA 265 HB3 -0.28 -0.01 0.09 -0.04 1.41 1.17 3dr3A1 HIS 266 H -0.12 0.16 -0.32 -0.55 8.41 7.59 3dr3A1 HIS 266 HA 0.01 0.16 0.80 -0.75 4.63 4.84 3dr3A1 HIS 266 HB2 -0.03 0.06 0.02 -0.04 3.26 3.27 3dr3A1 HIS 266 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 3dr3A1 HIS 266 HD2 -0.02 0.06 -0.03 -0.04 6.97 6.94 3dr3A1 HIS 266 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.62 3dr3A1 LYS 267 H 0.05 0.59 -0.29 -0.55 8.42 8.22 3dr3A1 LYS 267 HA 0.03 0.18 0.96 -0.75 4.32 4.73 3dr3A1 LYS 267 HB2 0.15 0.07 0.25 -0.04 1.87 2.30 3dr3A1 LYS 267 HB3 0.02 -0.16 0.08 -0.04 1.79 1.69 3dr3A1 LYS 267 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 3dr3A1 LYS 267 HG3 -0.06 0.07 0.10 -0.04 1.46 1.52 3dr3A1 LYS 267 HD2 -0.10 -0.13 0.07 -0.04 1.69 1.49 3dr3A1 LYS 267 HD3 -0.04 0.05 0.05 -0.04 1.68 1.69 3dr3A1 LYS 267 HE2 -0.15 -0.04 0.02 -0.04 2.99 2.78 3dr3A1 LYS 267 HE3 -0.36 0.18 0.14 -0.04 2.99 2.91 3dr3A1 PRO 268 HA 0.08 0.16 0.23 -0.51 4.44 4.40 3dr3A1 PRO 268 HB2 0.08 -0.02 -0.04 -0.04 2.28 2.26 3dr3A1 PRO 268 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 3dr3A1 PRO 268 HG2 0.02 -0.02 0.00 -0.04 2.03 2.00 3dr3A1 PRO 268 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 3dr3A1 PRO 268 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3dr3A1 PRO 268 HD3 0.03 0.36 0.20 -0.04 3.65 4.20 3dr3A1 LEU 269 H 0.05 0.11 -0.22 -0.55 8.37 7.77 3dr3A1 LEU 269 HA 0.33 0.15 0.52 -0.75 4.35 4.59 3dr3A1 LEU 269 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.58 3dr3A1 LEU 269 HB3 -0.02 0.02 0.12 -0.04 1.64 1.73 3dr3A1 LEU 269 HG -0.05 -0.04 -0.14 -0.04 1.64 1.37 3dr3A1 LEU 269 HD13 -0.13 0.05 -0.06 -0.04 0.93 0.75 3dr3A1 LEU 269 HD23 -0.28 0.01 -0.25 -0.04 0.89 0.32 3dr3A1 VAL 270 H 0.06 0.40 -0.44 -0.55 8.24 7.71 3dr3A1 VAL 270 HA -0.01 0.22 1.01 -0.75 4.13 4.61 3dr3A1 VAL 270 HB -0.15 0.10 0.10 -0.04 2.12 2.13 3dr3A1 VAL 270 HG13 -0.60 -0.01 -0.18 -0.04 0.97 0.15 3dr3A1 VAL 270 HG23 -0.28 -0.04 -0.13 -0.04 0.95 0.46 3dr3A1 ARG 271 H 0.02 0.61 0.23 -0.55 8.46 8.76 3dr3A1 ARG 271 HA -0.05 0.21 0.90 -0.75 4.34 4.65 3dr3A1 ARG 271 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.84 3dr3A1 ARG 271 HB3 -0.13 0.00 -0.02 -0.04 1.80 1.61 3dr3A1 ARG 271 HG2 -0.33 0.15 -0.16 -0.04 1.67 1.28 3dr3A1 ARG 271 HG3 -0.37 -0.03 -0.24 -0.04 1.67 0.98 3dr3A1 ARG 271 HD2 -0.42 -0.01 -0.05 -0.04 3.22 2.70 3dr3A1 ARG 271 HD3 -1.31 0.02 -0.06 -0.04 3.22 1.83 3dr3A1 LEU 272 H 0.03 0.25 0.07 -0.55 8.37 8.17 3dr3A1 LEU 272 HA 0.17 0.00 0.74 -0.75 4.35 4.51 3dr3A1 LEU 272 HB2 0.15 0.00 -0.07 -0.04 1.64 1.68 3dr3A1 LEU 272 HB3 0.09 0.00 0.04 -0.04 1.64 1.72 3dr3A1 LEU 272 HG 0.16 -0.01 -0.53 -0.04 1.64 1.22 3dr3A1 LEU 272 HD13 0.25 0.04 -0.07 -0.04 0.93 1.12 3dr3A1 LEU 272 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.77 3dr3A1 TYR 273 H 0.35 0.95 0.42 -0.55 8.29 9.45 3dr3A1 TYR 273 HA -0.00 0.01 0.66 -0.75 4.56 4.47 3dr3A1 TYR 273 HB2 0.02 0.05 0.20 -0.04 3.06 3.30 3dr3A1 TYR 273 HB3 -0.02 0.15 -0.16 -0.04 2.98 2.91 3dr3A1 TYR 273 HD2 -0.01 0.12 -0.19 -0.04 7.15 7.02 3dr3A1 TYR 273 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.64 3dr3A1 ASP 274 H -0.01 0.14 0.15 -0.55 8.40 8.13 3dr3A1 ASP 274 HA 0.07 0.07 0.48 -0.75 4.63 4.50 3dr3A1 ASP 274 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 3dr3A1 ASP 274 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 3dr3A1 LYS 275 H 0.02 0.14 0.03 -0.55 8.42 8.05 3dr3A1 LYS 275 HA -0.11 0.22 0.79 -0.75 4.32 4.47 3dr3A1 LYS 275 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 3dr3A1 LYS 275 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 3dr3A1 LYS 275 HG2 -0.03 -0.05 -0.58 -0.04 1.46 0.76 3dr3A1 LYS 275 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 3dr3A1 LYS 275 HD2 -0.08 0.05 0.08 -0.04 1.69 1.71 3dr3A1 LYS 275 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 3dr3A1 LYS 275 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3dr3A1 LYS 275 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.93 3dr3A1 GLY 276 H -0.07 0.11 0.12 -0.55 8.43 8.05 3dr3A1 GLY 276 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.80 3dr3A1 GLY 276 HA3 0.04 0.09 0.49 -0.51 4.01 4.12 3dr3A1 VAL 277 H -0.05 0.19 0.12 -0.55 8.24 7.95 3dr3A1 VAL 277 HA -0.20 0.18 0.79 -0.75 4.13 4.15 3dr3A1 VAL 277 HB -0.09 0.08 -0.03 -0.04 2.12 2.05 3dr3A1 VAL 277 HG13 -0.03 -0.02 -0.39 -0.04 0.97 0.48 3dr3A1 VAL 277 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.76 3dr3A1 PRO 278 HA -0.50 0.06 0.34 -0.51 4.44 3.83 3dr3A1 PRO 278 HB2 -0.20 0.02 -0.18 -0.04 2.28 1.88 3dr3A1 PRO 278 HB3 -0.75 0.05 -0.10 -0.04 2.02 1.19 3dr3A1 PRO 278 HG2 -0.16 -0.04 -0.19 -0.04 2.03 1.60 3dr3A1 PRO 278 HG3 -0.21 0.18 -0.34 -0.04 2.03 1.62 3dr3A1 PRO 278 HD2 -0.18 0.08 0.12 -0.04 3.68 3.65 3dr3A1 PRO 278 HD3 -0.46 0.17 0.00 -0.04 3.65 3.32 3dr3A1 ALA 279 H -0.07 0.16 0.14 -0.55 8.40 8.08 3dr3A1 ALA 279 HA -0.07 0.17 0.75 -0.75 4.34 4.43 3dr3A1 ALA 279 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3dr3A1 LEU 280 H -0.08 0.21 0.06 -0.55 8.37 8.02 3dr3A1 LEU 280 HA -0.04 0.09 0.21 -0.75 4.35 3.86 3dr3A1 LEU 280 HB2 -0.10 0.05 0.04 -0.04 1.64 1.59 3dr3A1 LEU 280 HB3 -0.19 0.01 0.04 -0.04 1.64 1.46 3dr3A1 LEU 280 HG -0.15 0.03 -0.13 -0.04 1.64 1.35 3dr3A1 LEU 280 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3dr3A1 LEU 280 HD23 -0.24 -0.00 -0.18 -0.04 0.89 0.43 3dr3A1 LYS 281 H -0.07 0.11 -0.19 -0.55 8.42 7.71 3dr3A1 LYS 281 HA -0.05 0.05 0.33 -0.75 4.32 3.90 3dr3A1 LYS 281 HB2 -0.03 0.07 0.09 -0.04 1.87 1.95 3dr3A1 LYS 281 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.76 3dr3A1 LYS 281 HG2 -0.03 -0.10 -0.05 -0.04 1.46 1.24 3dr3A1 LYS 281 HG3 -0.01 0.09 -0.24 -0.04 1.46 1.26 3dr3A1 LYS 281 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 3dr3A1 LYS 281 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3dr3A1 LYS 281 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3dr3A1 LYS 281 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3dr3A1 ASN 282 H -0.00 0.32 -0.57 -0.55 8.53 7.73 3dr3A1 ASN 282 HA 0.03 0.13 0.28 -0.75 4.76 4.45 3dr3A1 ASN 282 HB2 0.05 0.12 0.06 -0.04 2.88 3.07 3dr3A1 ASN 282 HB3 0.06 0.03 0.10 -0.04 2.79 2.93 3dr3A1 ASN 282 HD21 0.03 0.00 -0.01 -0.04 7.03 7.00 3dr3A1 ASN 282 HD22 0.05 -0.06 0.05 -0.04 7.74 7.74 3dr3A1 VAL 283 H 0.03 0.25 -0.42 -0.55 8.24 7.55 3dr3A1 VAL 283 HA 0.14 0.21 0.78 -0.75 4.13 4.51 3dr3A1 VAL 283 HB 0.08 0.01 -0.27 -0.04 2.12 1.90 3dr3A1 VAL 283 HG13 0.04 0.00 -0.30 -0.04 0.97 0.67 3dr3A1 VAL 283 HG23 0.17 -0.00 -0.10 -0.04 0.95 0.97 3dr3A1 VAL 284 H 0.03 0.20 -0.05 -0.55 8.24 7.87 3dr3A1 VAL 284 HA 0.04 -0.16 0.37 -0.75 4.13 3.62 3dr3A1 VAL 284 HB 0.01 0.14 0.16 -0.04 2.12 2.39 3dr3A1 VAL 284 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 3dr3A1 VAL 284 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 3dr3A1 GLY 285 H 0.02 -0.04 0.25 -0.55 8.43 8.11 3dr3A1 GLY 285 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.79 3dr3A1 GLY 285 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 3dr3A1 LEU 286 H 0.05 0.50 -0.20 -0.55 8.37 8.17 3dr3A1 LEU 286 HA 0.01 0.30 0.90 -0.75 4.35 4.80 3dr3A1 LEU 286 HB2 0.23 -0.02 0.04 -0.04 1.64 1.84 3dr3A1 LEU 286 HB3 0.20 -0.00 0.11 -0.04 1.64 1.90 3dr3A1 LEU 286 HG 0.10 0.04 -0.41 -0.04 1.64 1.33 3dr3A1 LEU 286 HD13 0.21 0.02 -0.05 -0.04 0.93 1.07 3dr3A1 LEU 286 HD23 0.11 0.04 -0.03 -0.04 0.89 0.97 3dr3A1 PRO 287 HA -0.09 -0.09 0.66 -0.51 4.44 4.41 3dr3A1 PRO 287 HB2 -0.31 0.01 0.06 -0.04 2.28 2.00 3dr3A1 PRO 287 HB3 -0.19 0.04 0.04 -0.04 2.02 1.87 3dr3A1 PRO 287 HG2 -1.05 0.02 -0.16 -0.04 2.03 0.81 3dr3A1 PRO 287 HG3 -0.41 0.14 -0.17 -0.04 2.03 1.55 3dr3A1 PRO 287 HD2 -0.73 0.07 0.15 -0.04 3.68 3.13 3dr3A1 PRO 287 HD3 -0.20 0.29 0.22 -0.04 3.65 3.91 3dr3A1 PHE 288 H -0.03 0.05 -0.31 -0.55 8.34 7.49 3dr3A1 PHE 288 HA -0.01 0.31 0.66 -0.75 4.62 4.82 3dr3A1 PHE 288 HB2 0.02 -0.09 -0.09 -0.04 3.15 2.94 3dr3A1 PHE 288 HB3 0.00 0.09 -0.08 -0.04 3.06 3.04 3dr3A1 PHE 288 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 3dr3A1 PHE 288 HE2 -0.00 0.08 -0.02 -0.04 7.38 7.39 3dr3A1 PHE 288 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 3dr3A1 CYS 289 H 0.14 0.78 0.41 -0.55 8.50 9.28 3dr3A1 CYS 289 HA 0.07 0.26 0.73 -0.75 4.58 4.89 3dr3A1 CYS 289 HB2 0.03 -0.07 0.09 -0.04 2.97 2.98 3dr3A1 CYS 289 HB3 -0.01 0.01 0.16 -0.04 2.97 3.09 3dr3A1 ASP 290 H 0.06 0.35 0.18 -0.55 8.40 8.44 3dr3A1 ASP 290 HA 0.09 0.28 0.92 -0.75 4.63 5.17 3dr3A1 ASP 290 HB2 0.01 -0.13 0.04 -0.04 2.71 2.59 3dr3A1 ASP 290 HB3 0.09 0.04 -0.03 -0.04 2.70 2.76 3dr3A1 ILE 291 H 0.14 0.63 0.33 -0.55 8.25 8.80 3dr3A1 ILE 291 HA 0.02 0.36 1.20 -0.75 4.18 5.01 3dr3A1 ILE 291 HB 0.09 -0.06 0.01 -0.04 1.89 1.88 3dr3A1 ILE 291 HG12 0.03 0.01 -0.16 -0.04 1.49 1.33 3dr3A1 ILE 291 HG13 -0.01 -0.11 -0.66 -0.04 1.21 0.38 3dr3A1 ILE 291 HG23 0.13 0.01 -0.14 -0.04 0.93 0.89 3dr3A1 ILE 291 HD13 -0.07 0.00 -0.28 -0.04 0.88 0.49 3dr3A1 GLY 292 H 0.00 0.60 0.46 -0.55 8.43 8.95 3dr3A1 GLY 292 HA2 0.18 0.22 0.71 -0.51 4.01 4.61 3dr3A1 GLY 292 HA3 -0.03 0.13 0.56 -0.51 4.01 4.17 3dr3A1 PHE 293 H -0.11 0.40 0.21 -0.55 8.34 8.29 3dr3A1 PHE 293 HA 0.02 0.18 0.84 -0.75 4.62 4.91 3dr3A1 PHE 293 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 3dr3A1 PHE 293 HB3 0.05 0.03 -0.26 -0.04 3.06 2.83 3dr3A1 PHE 293 HD2 0.05 0.01 -0.27 -0.04 7.28 7.04 3dr3A1 PHE 293 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.29 3dr3A1 PHE 293 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.27 3dr3A1 ALA 294 H 0.19 0.66 0.40 -0.55 8.40 9.10 3dr3A1 ALA 294 HA -0.18 0.10 0.76 -0.75 4.34 4.28 3dr3A1 ALA 294 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 3dr3A1 VAL 295 H 0.04 0.23 0.22 -0.55 8.24 8.18 3dr3A1 VAL 295 HA 0.14 0.32 0.97 -0.75 4.13 4.81 3dr3A1 VAL 295 HB 0.15 -0.14 0.12 -0.04 2.12 2.21 3dr3A1 VAL 295 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 3dr3A1 VAL 295 HG23 0.27 0.01 -0.21 -0.04 0.95 0.97 3dr3A1 GLN 296 H 0.10 0.57 0.16 -0.55 8.47 8.76 3dr3A1 GLN 296 HA 0.05 0.07 0.38 -0.75 4.36 4.10 3dr3A1 GLN 296 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 3dr3A1 GLN 296 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 3dr3A1 GLN 296 HG2 0.06 -0.03 -0.20 -0.04 2.40 2.19 3dr3A1 GLN 296 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 3dr3A1 GLN 296 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 3dr3A1 GLN 296 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 3dr3A1 GLY 297 H 0.05 0.11 0.08 -0.55 8.43 8.13 3dr3A1 GLY 297 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 3dr3A1 GLY 297 HA3 0.06 0.00 0.49 -0.51 4.01 4.05 3dr3A1 GLU 298 H -0.01 0.10 0.23 -0.55 8.60 8.37 3dr3A1 GLU 298 HA -0.05 0.23 0.60 -0.75 4.29 4.31 3dr3A1 GLU 298 HB2 -0.26 -0.01 0.11 -0.04 2.09 1.90 3dr3A1 GLU 298 HB3 -0.15 0.11 0.19 -0.04 1.99 2.11 3dr3A1 GLU 298 HG2 -0.04 0.01 -0.06 -0.04 2.34 2.21 3dr3A1 GLU 298 HG3 -0.04 -0.06 0.06 -0.04 2.34 2.26 3dr3A1 HIS 299 H 0.08 0.50 -0.12 -0.55 8.41 8.33 3dr3A1 HIS 299 HA 0.04 0.27 1.29 -0.75 4.63 5.47 3dr3A1 HIS 299 HB2 0.03 -0.02 0.09 -0.04 3.26 3.33 3dr3A1 HIS 299 HB3 0.04 0.06 0.05 -0.04 3.20 3.29 3dr3A1 HIS 299 HD2 0.02 -0.03 0.01 -0.04 6.97 6.93 3dr3A1 HIS 299 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 3dr3A1 LEU 300 H 0.13 0.73 0.35 -0.55 8.37 9.03 3dr3A1 LEU 300 HA 0.14 0.21 1.02 -0.75 4.35 4.97 3dr3A1 LEU 300 HB2 0.07 0.01 -0.10 -0.04 1.64 1.58 3dr3A1 LEU 300 HB3 0.07 -0.03 0.01 -0.04 1.64 1.64 3dr3A1 LEU 300 HG 0.10 -0.02 -0.52 -0.04 1.64 1.16 3dr3A1 LEU 300 HD13 0.13 0.05 -0.13 -0.04 0.93 0.94 3dr3A1 LEU 300 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 3dr3A1 ILE 301 H 0.14 0.64 0.30 -0.55 8.25 8.78 3dr3A1 ILE 301 HA 0.08 0.35 1.04 -0.75 4.18 4.89 3dr3A1 ILE 301 HB 0.07 -0.06 0.13 -0.04 1.89 1.98 3dr3A1 ILE 301 HG12 0.04 0.04 -0.06 -0.04 1.49 1.47 3dr3A1 ILE 301 HG13 0.07 -0.06 -0.39 -0.04 1.21 0.79 3dr3A1 ILE 301 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 3dr3A1 ILE 301 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 3dr3A1 ILE 302 H 0.09 0.70 0.31 -0.55 8.25 8.80 3dr3A1 ILE 302 HA 0.18 0.20 1.19 -0.75 4.18 5.01 3dr3A1 ILE 302 HB 0.10 -0.04 -0.09 -0.04 1.89 1.82 3dr3A1 ILE 302 HG12 0.09 -0.06 -0.20 -0.04 1.49 1.29 3dr3A1 ILE 302 HG13 0.17 0.19 0.04 -0.04 1.21 1.57 3dr3A1 ILE 302 HG23 0.06 0.01 -0.06 -0.04 0.93 0.91 3dr3A1 ILE 302 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 3dr3A1 VAL 303 H 0.09 0.86 0.44 -0.55 8.24 9.08 3dr3A1 VAL 303 HA 0.04 0.36 1.06 -0.75 4.13 4.83 3dr3A1 VAL 303 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 3dr3A1 VAL 303 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.77 3dr3A1 VAL 303 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 3dr3A1 ALA 304 H 0.04 0.52 0.37 -0.55 8.40 8.79 3dr3A1 ALA 304 HA 0.02 0.44 1.11 -0.75 4.34 5.15 3dr3A1 ALA 304 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.38 3dr3A1 THR 305 H 0.01 0.61 0.37 -0.55 8.28 8.73 3dr3A1 THR 305 HA 0.04 0.31 1.15 -0.75 4.39 5.14 3dr3A1 THR 305 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 3dr3A1 THR 305 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 3dr3A1 GLU 306 H 0.05 0.54 0.41 -0.55 8.60 9.05 3dr3A1 GLU 306 HA 0.06 0.33 0.50 -0.75 4.29 4.43 3dr3A1 GLU 306 HB2 0.04 -0.01 0.04 -0.04 2.09 2.12 3dr3A1 GLU 306 HB3 0.04 0.16 -0.04 -0.04 1.99 2.11 3dr3A1 GLU 306 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.18 3dr3A1 GLU 306 HG3 0.03 -0.21 -0.58 -0.04 2.34 1.54 3dr3A1 ASP 307 H 0.05 0.41 0.18 -0.55 8.40 8.50 3dr3A1 ASP 307 HA 0.05 0.04 0.86 -0.75 4.63 4.83 3dr3A1 ASP 307 HB2 0.04 0.31 0.25 -0.04 2.71 3.27 3dr3A1 ASP 307 HB3 0.03 0.01 0.31 -0.04 2.70 3.00 3dr3A1 ASN 308 H 0.04 0.05 0.12 -0.55 8.53 8.19 3dr3A1 ASN 308 HA 0.00 0.15 0.22 -0.75 4.76 4.37 3dr3A1 ASN 308 HB2 -0.04 0.08 0.01 -0.04 2.88 2.89 3dr3A1 ASN 308 HB3 -0.01 0.06 -0.07 -0.04 2.79 2.72 3dr3A1 ASN 308 HD21 0.02 -0.01 -0.22 -0.04 7.03 6.79 3dr3A1 ASN 308 HD22 0.02 0.06 -0.19 -0.04 7.74 7.59 3dr3A1 LEU 309 H 0.02 -0.00 -0.41 -0.55 8.37 7.43 3dr3A1 LEU 309 HA 0.03 0.24 0.66 -0.75 4.35 4.53 3dr3A1 LEU 309 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 3dr3A1 LEU 309 HB3 0.00 0.06 0.04 -0.04 1.64 1.71 3dr3A1 LEU 309 HG 0.01 -0.10 -0.13 -0.04 1.64 1.37 3dr3A1 LEU 309 HD13 -0.01 0.05 -0.15 -0.04 0.93 0.78 3dr3A1 LEU 309 HD23 0.07 0.03 -0.23 -0.04 0.89 0.72 3dr3A1 LEU 310 H 0.03 0.20 -0.32 -0.55 8.37 7.73 3dr3A1 LEU 310 HA 0.12 0.08 0.77 -0.75 4.35 4.56 3dr3A1 LEU 310 HB2 0.04 0.08 0.22 -0.04 1.64 1.94 3dr3A1 LEU 310 HB3 0.12 0.14 -0.01 -0.04 1.64 1.84 3dr3A1 LEU 310 HG 0.02 -0.27 -0.12 -0.04 1.64 1.23 3dr3A1 LEU 310 HD13 0.02 0.07 -0.17 -0.04 0.93 0.81 3dr3A1 LEU 310 HD23 -0.02 0.07 -0.23 -0.04 0.89 0.66 3dr3A1 LYS 311 H 0.01 0.23 0.17 -0.55 8.42 8.28 3dr3A1 LYS 311 HA -0.03 0.06 0.32 -0.75 4.32 3.93 3dr3A1 LYS 311 HB2 -0.02 0.33 -0.16 -0.04 1.87 1.97 3dr3A1 LYS 311 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 3dr3A1 LYS 311 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 3dr3A1 LYS 311 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.17 3dr3A1 LYS 311 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 3dr3A1 LYS 311 HD3 -0.04 0.13 -0.02 -0.04 1.68 1.71 3dr3A1 LYS 311 HE2 -0.02 0.06 -0.08 -0.04 2.99 2.92 3dr3A1 LYS 311 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 3dr3A1 GLY 312 H 0.02 0.28 -0.38 -0.55 8.43 7.81 3dr3A1 GLY 312 HA2 0.01 0.14 0.37 -0.51 4.01 4.01 3dr3A1 GLY 312 HA3 0.01 -0.10 0.21 -0.51 4.01 3.62 3dr3A1 ALA 313 H 0.03 0.29 -0.93 -0.55 8.40 7.25 3dr3A1 ALA 313 HA 0.05 0.21 0.48 -0.75 4.34 4.33 3dr3A1 ALA 313 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 3dr3A1 ALA 314 H 0.04 0.58 0.19 -0.55 8.40 8.66 3dr3A1 ALA 314 HA -0.02 0.01 0.18 -0.75 4.34 3.76 3dr3A1 ALA 314 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3dr3A1 ALA 315 H 0.10 0.17 0.06 -0.55 8.40 8.18 3dr3A1 ALA 315 HA -0.38 0.12 0.47 -0.75 4.34 3.80 3dr3A1 ALA 315 HB3 -0.11 -0.00 -0.20 -0.04 1.41 1.06 3dr3A1 GLN 316 H -0.02 0.32 -0.27 -0.55 8.47 7.95 3dr3A1 GLN 316 HA -0.04 0.03 0.45 -0.75 4.36 4.05 3dr3A1 GLN 316 HB2 -0.02 0.14 0.11 -0.04 2.15 2.34 3dr3A1 GLN 316 HB3 0.00 0.11 -0.03 -0.04 2.02 2.06 3dr3A1 GLN 316 HG2 -0.01 0.08 -0.09 -0.04 2.40 2.34 3dr3A1 GLN 316 HG3 -0.01 -0.13 0.11 -0.04 2.39 2.31 3dr3A1 GLN 316 HE21 -0.05 -0.13 -0.06 -0.04 6.97 6.70 3dr3A1 GLN 316 HE22 -0.03 0.11 -0.10 -0.04 7.69 7.62 3dr3A1 ALA 317 H 0.01 0.50 -0.16 -0.55 8.40 8.21 3dr3A1 ALA 317 HA 0.15 0.03 0.40 -0.75 4.34 4.17 3dr3A1 ALA 317 HB3 0.13 0.02 -0.01 -0.04 1.41 1.52 3dr3A1 VAL 318 H -0.10 0.52 -0.17 -0.55 8.24 7.93 3dr3A1 VAL 318 HA -0.00 0.01 0.37 -0.75 4.13 3.76 3dr3A1 VAL 318 HB -0.28 0.04 0.10 -0.04 2.12 1.95 3dr3A1 VAL 318 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 3dr3A1 VAL 318 HG23 -0.22 -0.00 -0.03 -0.04 0.95 0.65 3dr3A1 GLN 319 H -0.09 0.68 -0.08 -0.55 8.47 8.44 3dr3A1 GLN 319 HA -0.02 0.18 0.53 -0.75 4.36 4.30 3dr3A1 GLN 319 HB2 -0.09 0.05 0.13 -0.04 2.15 2.21 3dr3A1 GLN 319 HB3 -0.03 0.06 0.17 -0.04 2.02 2.17 3dr3A1 GLN 319 HG2 -0.01 -0.03 -0.17 -0.04 2.40 2.15 3dr3A1 GLN 319 HG3 -0.04 0.10 0.03 -0.04 2.39 2.44 3dr3A1 GLN 319 HE21 -0.03 -0.08 -0.07 -0.04 6.97 6.75 3dr3A1 GLN 319 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.56 3dr3A1 CYS 320 H 0.04 0.59 -0.25 -0.55 8.50 8.33 3dr3A1 CYS 320 HA 0.09 0.00 0.50 -0.75 4.58 4.42 3dr3A1 CYS 320 HB2 0.23 0.19 0.11 -0.04 2.97 3.46 3dr3A1 CYS 320 HB3 0.33 -0.05 -0.08 -0.04 2.97 3.12 3dr3A1 ALA 321 H -0.09 0.39 -0.21 -0.55 8.40 7.95 3dr3A1 ALA 321 HA 0.26 0.04 0.37 -0.75 4.34 4.25 3dr3A1 ALA 321 HB3 -0.37 0.02 0.03 -0.04 1.41 1.06 3dr3A1 ASN 322 H 0.11 0.54 -0.21 -0.55 8.53 8.42 3dr3A1 ASN 322 HA 0.36 -0.05 0.32 -0.75 4.76 4.63 3dr3A1 ASN 322 HB2 0.10 0.16 0.18 -0.04 2.88 3.27 3dr3A1 ASN 322 HB3 0.17 0.13 -0.22 -0.04 2.79 2.82 3dr3A1 ASN 322 HD21 0.05 0.23 -0.11 -0.04 7.03 7.16 3dr3A1 ASN 322 HD22 0.03 0.31 -0.06 -0.04 7.74 7.97 3dr3A1 ILE 323 H 0.07 0.40 -0.24 -0.55 8.25 7.93 3dr3A1 ILE 323 HA 0.01 0.05 0.54 -0.75 4.18 4.03 3dr3A1 ILE 323 HB 0.04 0.05 0.12 -0.04 1.89 2.06 3dr3A1 ILE 323 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 3dr3A1 ILE 323 HG13 0.03 0.13 0.08 -0.04 1.21 1.41 3dr3A1 ILE 323 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3dr3A1 ILE 323 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 3dr3A1 ARG 324 H 0.07 0.77 -0.07 -0.55 8.46 8.68 3dr3A1 ARG 324 HA -0.16 0.03 0.33 -0.75 4.34 3.79 3dr3A1 ARG 324 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.80 3dr3A1 ARG 324 HB3 0.06 0.01 0.09 -0.04 1.80 1.92 3dr3A1 ARG 324 HG2 -0.38 -0.09 -0.08 -0.04 1.67 1.08 3dr3A1 ARG 324 HG3 -1.32 -0.03 -0.20 -0.04 1.67 0.08 3dr3A1 ARG 324 HD2 -0.33 0.10 -0.04 -0.04 3.22 2.92 3dr3A1 ARG 324 HD3 -0.24 0.13 -0.01 -0.04 3.22 3.05 3dr3A1 PHE 325 H -0.00 0.27 -0.48 -0.55 8.34 7.58 3dr3A1 PHE 325 HA -0.17 0.17 0.54 -0.75 4.62 4.40 3dr3A1 PHE 325 HB2 -0.32 0.09 0.01 -0.04 3.15 2.89 3dr3A1 PHE 325 HB3 -0.52 -0.07 0.06 -0.04 3.06 2.49 3dr3A1 PHE 325 HD2 -0.00 0.08 -0.00 -0.04 7.28 7.31 3dr3A1 PHE 325 HE2 0.17 -0.05 -0.05 -0.04 7.38 7.41 3dr3A1 PHE 325 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 3dr3A1 GLY 326 H -0.12 0.26 -0.28 -0.55 8.43 7.75 3dr3A1 GLY 326 HA2 -0.07 0.01 0.29 -0.51 4.01 3.73 3dr3A1 GLY 326 HA3 -0.13 0.01 0.44 -0.51 4.01 3.82 3dr3A1 TYR 327 H -0.13 0.34 0.04 -0.55 8.29 7.99 3dr3A1 TYR 327 HA 0.06 0.11 0.80 -0.75 4.56 4.78 3dr3A1 TYR 327 HB2 0.19 0.02 0.00 -0.04 3.06 3.23 3dr3A1 TYR 327 HB3 0.20 -0.14 0.10 -0.04 2.98 3.10 3dr3A1 TYR 327 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.03 3dr3A1 TYR 327 HE2 -0.18 0.00 -0.09 -0.04 6.85 6.55 3dr3A1 ALA 328 H 0.18 0.08 0.12 -0.55 8.40 8.23 3dr3A1 ALA 328 HA 0.06 0.07 0.44 -0.75 4.34 4.15 3dr3A1 ALA 328 HB3 0.04 -0.02 0.10 -0.04 1.41 1.50 3dr3A1 GLU 329 H 0.03 0.12 0.16 -0.55 8.60 8.37 3dr3A1 GLU 329 HA 0.04 0.21 0.27 -0.75 4.29 4.06 3dr3A1 GLU 329 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 3dr3A1 GLU 329 HB3 0.00 -0.09 0.09 -0.04 1.99 1.96 3dr3A1 GLU 329 HG2 -0.01 -0.05 -0.10 -0.04 2.34 2.13 3dr3A1 GLU 329 HG3 0.00 0.10 0.05 -0.04 2.34 2.45 3dr3A1 THR 330 H -0.01 0.03 -0.28 -0.55 8.28 7.48 3dr3A1 THR 330 HA -0.09 0.24 0.59 -0.75 4.39 4.37 3dr3A1 THR 330 HB -0.08 -0.07 0.06 -0.04 4.32 4.19 3dr3A1 THR 330 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 3dr3A1 GLN 331 H -0.02 0.50 -0.54 -0.55 8.47 7.86 3dr3A1 GLN 331 HA -0.15 0.00 0.31 -0.75 4.36 3.77 3dr3A1 GLN 331 HB2 -0.03 0.00 0.06 -0.04 2.15 2.13 3dr3A1 GLN 331 HB3 -0.08 0.00 0.02 -0.04 2.02 1.92 3dr3A1 GLN 331 HG2 -0.99 0.00 -0.10 -0.04 2.40 1.27 3dr3A1 GLN 331 HG3 -0.45 -0.02 -0.02 -0.04 2.39 1.85 3dr3A1 GLN 331 HE21 -0.06 0.00 0.03 -0.04 6.97 6.90 3dr3A1 GLN 331 HE22 -0.18 0.00 0.04 -0.04 7.69 7.51 3dr3A1 SER 332 H -0.21 0.17 0.15 -0.55 8.46 8.02 3dr3A1 SER 332 HA -0.14 0.08 0.28 -0.75 4.49 3.96 3dr3A1 SER 332 HB2 -0.00 0.15 0.09 -0.04 3.95 4.14 3dr3A1 SER 332 HB3 -0.34 -0.09 -0.12 -0.04 3.93 3.34 3dr3A1 LEU 333 H -0.18 0.44 -0.37 -0.55 8.37 7.71 3dr3A1 LEU 333 HA -0.32 0.07 0.42 -0.75 4.35 3.77 3dr3A1 LEU 333 HB2 -0.22 0.05 -0.01 -0.04 1.64 1.41 3dr3A1 LEU 333 HB3 -0.32 -0.11 -0.02 -0.04 1.64 1.14 3dr3A1 LEU 333 HG -0.29 0.16 -0.33 -0.04 1.64 1.13 3dr3A1 LEU 333 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 3dr3A1 LEU 333 HD23 -0.99 -0.03 -0.14 -0.04 0.89 -0.32 3dr3A1 ILE 334 H -0.10 0.24 -0.05 -0.55 8.25 7.80 3dr3A1 ILE 334 HA -0.03 0.17 0.38 -0.75 4.18 3.94 3dr3A1 ILE 334 HB -0.18 0.12 -0.23 -0.04 1.89 1.56 3dr3A1 ILE 334 HG12 0.20 -0.00 -0.02 -0.04 1.49 1.63 3dr3A1 ILE 334 HG13 0.06 -0.02 0.02 -0.04 1.21 1.23 3dr3A1 ILE 334 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.73 3dr3A1 ILE 334 HD13 0.09 0.00 0.05 -0.04 0.88 0.97