============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 6 0.900 -37.310 -10.859 15.343 -99.200 -91.000 TYR 25 0.840 -45.339 -9.123 9.780 -99.200 -91.000 PHE 30 1.000 -36.180 -7.571 5.801 -99.200 -91.000 TYR 33 0.840 -31.934 -10.950 16.648 -99.200 -91.000 HIS 56 0.900 -40.576 -10.691 -1.603 -99.200 -91.000 HIS 68 0.900 -30.024 -7.056 18.201 -99.200 -91.000 TYR 71 0.840 -31.030 -12.586 22.878 -99.200 -91.000 PHE 84 1.000 -12.383 -9.106 24.633 -99.200 -91.000 PHE 90 1.000 -21.994 -13.896 15.649 -99.200 -91.000 HIS 110 0.900 -28.912 -6.593 23.146 -99.200 -91.000 HIS 114 0.900 -21.307 -4.221 35.706 -99.200 -91.000 PHE 158 1.000 -29.527 9.339 25.932 -99.200 -91.000 TYR 170 0.840 -9.428 2.223 12.641 -99.200 -91.000 PHE 178 1.000 -33.832 7.071 21.946 -99.200 -91.000 HIS 182 0.900 -33.896 -1.997 25.152 -99.200 -91.000 HIS 184 0.900 -41.139 4.149 30.271 -99.200 -91.000 TYR 188 0.840 -31.810 8.671 29.218 -99.200 -91.000 PHE 194 1.000 -37.899 11.503 20.989 -99.200 -91.000 PHE 201 1.000 -28.499 9.711 20.825 -99.200 -91.000 HIS 214 0.900 -34.131 -1.933 17.888 -99.200 -91.000 HIS 229 0.900 -38.987 -4.950 23.450 -99.200 -91.000 PHE 234 1.000 -53.353 -1.814 22.993 -99.200 -91.000 HIS 236 0.900 -46.634 1.256 33.047 -99.200 -91.000 TYR 239 0.840 -51.038 6.280 18.341 -99.200 -91.000 HIS 243 0.900 -48.419 10.141 15.710 -99.200 -91.000 HIS 244 0.900 -43.118 14.364 19.289 -99.200 -91.000 HIS 247 0.900 -45.912 9.426 12.059 -99.200 -91.000 HIS 248 0.900 -38.215 14.539 16.558 -99.200 -91.000 HIS 253 0.900 -33.840 11.821 5.434 -99.200 -91.000 TYR 262 0.840 -45.054 -12.972 16.726 -99.200 -91.000 TYR 274 0.840 -43.845 -7.557 14.810 -99.200 -91.000 PHE 286 1.000 -54.643 3.108 22.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xp3A1 LEU 2 HA -0.06 0.03 0.21 -0.75 4.35 3.77 1xp3A1 LEU 2 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 1xp3A1 LEU 2 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1xp3A1 LEU 2 HG -0.05 -0.06 -0.23 -0.04 1.64 1.26 1xp3A1 LEU 2 HD13 -0.19 0.00 -0.12 -0.04 0.93 0.58 1xp3A1 LEU 2 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1xp3A1 LYS 3 H -0.04 0.30 0.06 -0.55 8.42 8.18 1xp3A1 LYS 3 HA -0.00 0.05 0.44 -0.75 4.32 4.05 1xp3A1 LYS 3 HB2 -0.02 0.19 0.03 -0.04 1.87 2.03 1xp3A1 LYS 3 HB3 -0.02 -0.18 0.05 -0.04 1.79 1.61 1xp3A1 LYS 3 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.27 1xp3A1 LYS 3 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 1xp3A1 LYS 3 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 1xp3A1 LYS 3 HD3 0.02 0.11 -0.23 -0.04 1.68 1.54 1xp3A1 LYS 3 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1xp3A1 LYS 3 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 1xp3A1 ILE 4 H 0.01 0.23 0.31 -0.55 8.25 8.25 1xp3A1 ILE 4 HA 0.00 0.21 1.10 -0.75 4.18 4.74 1xp3A1 ILE 4 HB -0.04 0.05 -0.33 -0.04 1.89 1.53 1xp3A1 ILE 4 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 1xp3A1 ILE 4 HG13 -0.01 0.02 0.10 -0.04 1.21 1.29 1xp3A1 ILE 4 HG23 0.02 0.05 0.02 -0.04 0.93 0.99 1xp3A1 ILE 4 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1xp3A1 GLY 5 H 0.03 0.67 0.33 -0.55 8.43 8.91 1xp3A1 GLY 5 HA2 0.09 0.13 0.64 -0.51 4.01 4.36 1xp3A1 GLY 5 HA3 0.10 0.29 0.44 -0.51 4.01 4.33 1xp3A1 SER 6 H 0.10 0.30 0.27 -0.55 8.46 8.59 1xp3A1 SER 6 HA -0.11 0.05 0.84 -0.75 4.49 4.52 1xp3A1 SER 6 HB2 -0.97 -0.01 0.20 -0.04 3.95 3.13 1xp3A1 SER 6 HB3 -0.20 -0.04 -0.33 -0.04 3.93 3.32 1xp3A1 HIS 7 H -0.06 0.40 0.24 -0.55 8.41 8.45 1xp3A1 HIS 7 HA 0.08 0.15 0.69 -0.75 4.63 4.80 1xp3A1 HIS 7 HB2 0.08 -0.04 0.11 -0.04 3.26 3.37 1xp3A1 HIS 7 HB3 -0.00 -0.02 0.19 -0.04 3.20 3.33 1xp3A1 HIS 7 HD2 0.18 -0.03 -0.17 -0.04 6.97 6.90 1xp3A1 HIS 7 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.69 1xp3A1 VAL 8 H -0.15 0.80 0.44 -0.55 8.24 8.78 1xp3A1 VAL 8 HA -0.10 0.12 0.36 -0.75 4.13 3.75 1xp3A1 VAL 8 HB -0.22 -0.07 0.17 -0.04 2.12 1.96 1xp3A1 VAL 8 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1xp3A1 VAL 8 HG23 -0.39 0.03 -0.09 -0.04 0.95 0.45 1xp3A1 SER 9 H -0.10 0.17 0.11 -0.55 8.46 8.10 1xp3A1 SER 9 HA -0.07 0.20 1.03 -0.75 4.49 4.89 1xp3A1 SER 9 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.89 1xp3A1 SER 9 HB3 -0.01 0.04 -0.16 -0.04 3.93 3.77 1xp3A1 MET 10 H -0.00 0.25 0.13 -0.55 8.47 8.31 1xp3A1 MET 10 HA -0.04 0.17 0.87 -0.75 4.52 4.77 1xp3A1 MET 10 HB2 0.02 0.06 0.12 -0.04 2.15 2.32 1xp3A1 MET 10 HB3 0.01 -0.14 -0.06 -0.04 2.03 1.80 1xp3A1 MET 10 HG2 -0.01 0.03 -0.21 -0.04 2.63 2.39 1xp3A1 MET 10 HG3 0.04 0.11 -0.05 -0.04 2.56 2.62 1xp3A1 MET 10 HE3 0.06 0.05 -0.05 -0.04 2.10 2.12 1xp3A1 SER 11 H -0.03 0.13 0.07 -0.55 8.46 8.08 1xp3A1 SER 11 HA -0.01 0.13 0.35 -0.75 4.49 4.20 1xp3A1 SER 11 HB2 -0.01 0.11 0.04 -0.04 3.95 4.04 1xp3A1 SER 11 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 1xp3A1 GLY 12 H -0.01 -0.19 -0.10 -0.55 8.43 7.58 1xp3A1 GLY 12 HA2 -0.01 0.01 0.20 -0.51 4.01 3.70 1xp3A1 GLY 12 HA3 -0.00 0.21 0.50 -0.51 4.01 4.20 1xp3A1 LYS 13 H -0.01 0.16 0.07 -0.55 8.42 8.08 1xp3A1 LYS 13 HA -0.01 0.12 0.34 -0.75 4.32 4.01 1xp3A1 LYS 13 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1xp3A1 LYS 13 HB3 -0.00 0.06 0.09 -0.04 1.79 1.89 1xp3A1 LYS 13 HG2 -0.01 -0.09 0.07 -0.04 1.46 1.39 1xp3A1 LYS 13 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 1xp3A1 LYS 13 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1xp3A1 LYS 13 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1xp3A1 LYS 13 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1xp3A1 LYS 13 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1xp3A1 LYS 14 H -0.02 0.18 -0.16 -0.55 8.42 7.87 1xp3A1 LYS 14 HA -0.02 0.15 0.51 -0.75 4.32 4.20 1xp3A1 LYS 14 HB2 -0.04 -0.02 0.00 -0.04 1.87 1.77 1xp3A1 LYS 14 HB3 -0.06 -0.13 -0.10 -0.04 1.79 1.46 1xp3A1 LYS 14 HG2 -0.03 0.04 0.01 -0.04 1.46 1.44 1xp3A1 LYS 14 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 1xp3A1 LYS 14 HD2 -0.07 -0.01 -0.09 -0.04 1.69 1.49 1xp3A1 LYS 14 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.49 1xp3A1 LYS 14 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1xp3A1 LYS 14 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1xp3A1 MET 15 H -0.02 -0.07 -0.16 -0.55 8.47 7.67 1xp3A1 MET 15 HA -0.01 -0.12 0.23 -0.75 4.52 3.87 1xp3A1 MET 15 HB2 -0.00 0.18 -0.54 -0.04 2.15 1.74 1xp3A1 MET 15 HB3 0.00 0.06 0.21 -0.04 2.03 2.26 1xp3A1 MET 15 HG2 0.01 0.28 0.04 -0.04 2.63 2.92 1xp3A1 MET 15 HG3 0.01 0.05 -0.01 -0.04 2.56 2.58 1xp3A1 MET 15 HE3 0.02 0.03 -0.14 -0.04 2.10 1.97 1xp3A1 LEU 16 H 0.00 0.55 0.30 -0.55 8.37 8.67 1xp3A1 LEU 16 HA 0.02 0.02 0.23 -0.75 4.35 3.87 1xp3A1 LEU 16 HB2 0.03 0.45 0.16 -0.04 1.64 2.25 1xp3A1 LEU 16 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1xp3A1 LEU 16 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 1xp3A1 LEU 16 HD13 0.07 -0.05 -0.05 -0.04 0.93 0.86 1xp3A1 LEU 16 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 1xp3A1 LEU 17 H -0.03 0.45 -0.12 -0.55 8.37 8.12 1xp3A1 LEU 17 HA -0.10 0.11 0.43 -0.75 4.35 4.04 1xp3A1 LEU 17 HB2 -0.04 0.10 0.08 -0.04 1.64 1.74 1xp3A1 LEU 17 HB3 -0.09 -0.05 -0.11 -0.04 1.64 1.34 1xp3A1 LEU 17 HG -0.03 0.03 -0.20 -0.04 1.64 1.40 1xp3A1 LEU 17 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1xp3A1 LEU 17 HD23 -0.23 0.01 0.03 -0.04 0.89 0.66 1xp3A1 ALA 18 H -0.09 0.05 -0.58 -0.55 8.40 7.25 1xp3A1 ALA 18 HA -0.14 0.06 0.44 -0.75 4.34 3.94 1xp3A1 ALA 18 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1xp3A1 ALA 19 H -0.14 0.34 -0.07 -0.55 8.40 7.98 1xp3A1 ALA 19 HA -0.30 0.03 0.37 -0.75 4.34 3.69 1xp3A1 ALA 19 HB3 -0.30 0.02 -0.12 -0.04 1.41 0.97 1xp3A1 SER 20 H -0.25 0.42 -0.29 -0.55 8.46 7.80 1xp3A1 SER 20 HA -0.41 0.06 0.26 -0.75 4.49 3.64 1xp3A1 SER 20 HB2 0.12 0.04 0.06 -0.04 3.95 4.13 1xp3A1 SER 20 HB3 -0.11 0.01 0.09 -0.04 3.93 3.89 1xp3A1 GLU 21 H -0.34 0.57 -0.03 -0.55 8.60 8.26 1xp3A1 GLU 21 HA -0.10 0.06 0.55 -0.75 4.29 4.04 1xp3A1 GLU 21 HB2 -0.22 0.04 0.18 -0.04 2.09 2.06 1xp3A1 GLU 21 HB3 -0.15 -0.04 0.02 -0.04 1.99 1.79 1xp3A1 GLU 21 HG2 -0.26 -0.01 0.04 -0.04 2.34 2.08 1xp3A1 GLU 21 HG3 -0.76 0.07 0.07 -0.04 2.34 1.68 1xp3A1 GLU 22 H -0.26 0.57 -0.16 -0.55 8.60 8.20 1xp3A1 GLU 22 HA -0.33 0.00 0.35 -0.75 4.29 3.56 1xp3A1 GLU 22 HB2 -0.19 0.03 0.16 -0.04 2.09 2.04 1xp3A1 GLU 22 HB3 -0.28 0.13 0.16 -0.04 1.99 1.96 1xp3A1 GLU 22 HG2 -0.68 0.01 -0.02 -0.04 2.34 1.61 1xp3A1 GLU 22 HG3 -0.18 -0.02 0.07 -0.04 2.34 2.17 1xp3A1 ALA 23 H -0.32 0.36 -0.32 -0.55 8.40 7.58 1xp3A1 ALA 23 HA -0.10 -0.01 0.35 -0.75 4.34 3.83 1xp3A1 ALA 23 HB3 -0.10 0.05 0.03 -0.04 1.41 1.35 1xp3A1 VAL 24 H -0.04 0.55 -0.04 -0.55 8.24 8.16 1xp3A1 VAL 24 HA 0.05 0.14 0.57 -0.75 4.13 4.15 1xp3A1 VAL 24 HB 0.12 0.03 0.28 -0.04 2.12 2.51 1xp3A1 VAL 24 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.91 1xp3A1 VAL 24 HG23 0.13 0.04 0.08 -0.04 0.95 1.16 1xp3A1 SER 25 H -0.13 0.60 -0.18 -0.55 8.46 8.20 1xp3A1 SER 25 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1xp3A1 SER 25 HB2 -0.05 -0.09 0.14 -0.04 3.95 3.90 1xp3A1 SER 25 HB3 -0.10 0.02 0.13 -0.04 3.93 3.94 1xp3A1 TYR 26 H -0.06 0.33 -0.58 -0.55 8.29 7.43 1xp3A1 TYR 26 HA 0.05 0.05 0.92 -0.75 4.56 4.82 1xp3A1 TYR 26 HB2 0.07 0.17 0.06 -0.04 3.06 3.32 1xp3A1 TYR 26 HB3 0.11 -0.15 0.01 -0.04 2.98 2.91 1xp3A1 TYR 26 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 1xp3A1 TYR 26 HE2 0.09 0.03 -0.00 -0.04 6.85 6.92 1xp3A1 GLY 27 H 0.10 0.61 -0.10 -0.55 8.43 8.49 1xp3A1 GLY 27 HA2 0.07 0.08 0.39 -0.51 4.01 4.03 1xp3A1 GLY 27 HA3 0.09 -0.03 0.57 -0.51 4.01 4.12 1xp3A1 ALA 28 H 0.12 0.49 0.14 -0.55 8.40 8.60 1xp3A1 ALA 28 HA 0.10 0.20 0.87 -0.75 4.34 4.76 1xp3A1 ALA 28 HB3 0.17 -0.02 0.17 -0.04 1.41 1.68 1xp3A1 THR 29 H 0.07 0.39 0.41 -0.55 8.28 8.60 1xp3A1 THR 29 HA 0.06 0.20 0.73 -0.75 4.39 4.63 1xp3A1 THR 29 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 1xp3A1 THR 29 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 1xp3A1 THR 30 H 0.06 0.22 -0.03 -0.55 8.28 7.99 1xp3A1 THR 30 HA -0.06 0.26 0.51 -0.75 4.39 4.35 1xp3A1 THR 30 HB -0.02 0.03 -0.05 -0.04 4.32 4.23 1xp3A1 THR 30 HG23 0.01 -0.06 -0.43 -0.04 1.22 0.70 1xp3A1 PHE 31 H -0.35 0.33 0.25 -0.55 8.34 8.01 1xp3A1 PHE 31 HA 0.01 -0.06 0.28 -0.75 4.62 4.09 1xp3A1 PHE 31 HB2 -0.00 0.08 0.19 -0.04 3.15 3.38 1xp3A1 PHE 31 HB3 0.02 0.13 0.07 -0.04 3.06 3.23 1xp3A1 PHE 31 HD2 0.00 0.05 -0.41 -0.04 7.28 6.88 1xp3A1 PHE 31 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 1xp3A1 PHE 31 HZ 0.00 -0.01 -0.17 -0.04 7.32 7.11 1xp3A1 MET 32 H 0.24 0.75 0.32 -0.55 8.47 9.23 1xp3A1 MET 32 HA 0.08 0.24 1.04 -0.75 4.52 5.14 1xp3A1 MET 32 HB2 0.09 -0.01 -0.23 -0.04 2.15 1.95 1xp3A1 MET 32 HB3 0.11 -0.07 -0.09 -0.04 2.03 1.93 1xp3A1 MET 32 HG2 0.05 0.00 -0.39 -0.04 2.63 2.26 1xp3A1 MET 32 HG3 0.06 0.05 -0.34 -0.04 2.56 2.28 1xp3A1 MET 32 HE3 0.11 -0.02 -0.16 -0.04 2.10 2.00 1xp3A1 ILE 33 H 0.10 0.71 0.34 -0.55 8.25 8.86 1xp3A1 ILE 33 HA 0.10 0.22 1.02 -0.75 4.18 4.77 1xp3A1 ILE 33 HB 0.12 0.23 0.06 -0.04 1.89 2.25 1xp3A1 ILE 33 HG12 0.21 -0.01 -0.05 -0.04 1.49 1.60 1xp3A1 ILE 33 HG13 0.09 0.00 0.08 -0.04 1.21 1.34 1xp3A1 ILE 33 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.84 1xp3A1 ILE 33 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.80 1xp3A1 TYR 34 H 0.38 0.15 0.24 -0.55 8.29 8.50 1xp3A1 TYR 34 HA 0.11 0.29 0.77 -0.75 4.56 4.97 1xp3A1 TYR 34 HB2 0.06 0.01 0.17 -0.04 3.06 3.26 1xp3A1 TYR 34 HB3 0.03 0.06 -0.02 -0.04 2.98 3.01 1xp3A1 TYR 34 HD2 0.09 0.02 -0.06 -0.04 7.15 7.15 1xp3A1 TYR 34 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 1xp3A1 THR 35 H 0.20 0.22 0.05 -0.55 8.28 8.20 1xp3A1 THR 35 HA 0.09 0.13 0.54 -0.75 4.39 4.40 1xp3A1 THR 35 HB 0.07 -0.01 0.20 -0.04 4.32 4.53 1xp3A1 THR 35 HG23 0.05 0.00 -0.09 -0.04 1.22 1.15 1xp3A1 GLY 36 H 0.11 0.33 -0.39 -0.55 8.43 7.94 1xp3A1 GLY 36 HA2 0.05 -0.00 0.48 -0.51 4.01 4.02 1xp3A1 GLY 36 HA3 0.09 0.23 -0.23 -0.51 4.01 3.59 1xp3A1 ALA 37 H -0.00 0.13 0.02 -0.55 8.40 8.01 1xp3A1 ALA 37 HA -0.08 0.14 0.66 -0.75 4.34 4.31 1xp3A1 ALA 37 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.33 1xp3A1 PRO 38 HA -0.31 0.17 0.47 -0.51 4.44 4.26 1xp3A1 PRO 38 HB2 -0.65 0.00 -0.01 -0.04 2.28 1.58 1xp3A1 PRO 38 HB3 -1.35 0.06 0.11 -0.04 2.02 0.80 1xp3A1 PRO 38 HG2 -0.46 0.04 0.08 -0.04 2.03 1.65 1xp3A1 PRO 38 HG3 -1.13 0.08 0.11 -0.04 2.03 1.05 1xp3A1 PRO 38 HD2 -0.23 0.05 0.22 -0.04 3.68 3.68 1xp3A1 PRO 38 HD3 -0.19 0.22 0.31 -0.04 3.65 3.94 1xp3A1 GLN 39 H -0.29 0.06 -0.29 -0.55 8.47 7.40 1xp3A1 GLN 39 HA -0.58 0.09 0.44 -0.75 4.36 3.56 1xp3A1 GLN 39 HB2 -0.05 0.03 0.08 -0.04 2.15 2.17 1xp3A1 GLN 39 HB3 -0.12 -0.01 0.01 -0.04 2.02 1.86 1xp3A1 GLN 39 HG2 -0.10 0.04 -0.39 -0.04 2.40 1.90 1xp3A1 GLN 39 HG3 -0.05 0.02 -0.06 -0.04 2.39 2.25 1xp3A1 GLN 39 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 1xp3A1 GLN 39 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 1xp3A1 ASN 40 H -0.20 0.22 -0.36 -0.55 8.53 7.64 1xp3A1 ASN 40 HA -0.14 0.13 0.39 -0.75 4.76 4.38 1xp3A1 ASN 40 HB2 -0.06 -0.14 0.21 -0.04 2.88 2.85 1xp3A1 ASN 40 HB3 -0.07 0.10 -0.02 -0.04 2.79 2.75 1xp3A1 ASN 40 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.88 1xp3A1 ASN 40 HD22 -0.05 0.05 -0.11 -0.04 7.74 7.59 1xp3A1 THR 41 H -0.05 0.01 0.14 -0.55 8.28 7.83 1xp3A1 THR 41 HA -0.31 0.21 0.06 -0.75 4.39 3.60 1xp3A1 THR 41 HB -0.10 -0.06 0.00 -0.04 4.32 4.12 1xp3A1 THR 41 HG23 0.06 -0.06 -0.14 -0.04 1.22 1.03 1xp3A1 ARG 42 H 0.06 0.10 0.09 -0.55 8.46 8.15 1xp3A1 ARG 42 HA 0.04 0.05 0.35 -0.75 4.34 4.02 1xp3A1 ARG 42 HB2 -0.01 -0.07 0.15 -0.04 1.90 1.94 1xp3A1 ARG 42 HB3 -0.01 0.06 -0.13 -0.04 1.80 1.68 1xp3A1 ARG 42 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.57 1xp3A1 ARG 42 HG3 0.01 0.05 -0.20 -0.04 1.67 1.49 1xp3A1 ARG 42 HD2 0.01 0.06 -0.05 -0.04 3.22 3.20 1xp3A1 ARG 42 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1xp3A1 ARG 43 H 0.05 0.19 0.19 -0.55 8.46 8.34 1xp3A1 ARG 43 HA 0.06 0.08 0.77 -0.75 4.34 4.50 1xp3A1 ARG 43 HB2 0.09 -0.09 0.00 -0.04 1.90 1.86 1xp3A1 ARG 43 HB3 0.04 0.12 -0.00 -0.04 1.80 1.92 1xp3A1 ARG 43 HG2 0.33 0.48 -0.38 -0.04 1.67 2.06 1xp3A1 ARG 43 HG3 0.19 -0.09 -0.05 -0.04 1.67 1.68 1xp3A1 ARG 43 HD2 0.10 0.41 0.03 -0.04 3.22 3.72 1xp3A1 ARG 43 HD3 0.11 0.05 0.20 -0.04 3.22 3.54 1xp3A1 LYS 44 H 0.03 0.20 0.17 -0.55 8.42 8.26 1xp3A1 LYS 44 HA 0.01 0.09 0.64 -0.75 4.32 4.31 1xp3A1 LYS 44 HB2 0.02 0.04 0.02 -0.04 1.87 1.90 1xp3A1 LYS 44 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 1xp3A1 LYS 44 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1xp3A1 LYS 44 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 1xp3A1 LYS 44 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1xp3A1 LYS 44 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 1xp3A1 LYS 44 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xp3A1 LYS 44 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1xp3A1 PRO 45 HA -0.01 0.18 0.44 -0.51 4.44 4.55 1xp3A1 PRO 45 HB2 -0.00 -0.15 0.05 -0.04 2.28 2.14 1xp3A1 PRO 45 HB3 -0.01 0.10 0.14 -0.04 2.02 2.22 1xp3A1 PRO 45 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1xp3A1 PRO 45 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 1xp3A1 PRO 45 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 1xp3A1 PRO 45 HD3 0.01 0.16 0.26 -0.04 3.65 4.03 1xp3A1 ILE 46 H -0.01 0.19 0.16 -0.55 8.25 8.04 1xp3A1 ILE 46 HA -0.01 0.14 0.38 -0.75 4.18 3.94 1xp3A1 ILE 46 HB -0.01 -0.04 0.13 -0.04 1.89 1.92 1xp3A1 ILE 46 HG12 -0.02 0.06 0.05 -0.04 1.49 1.54 1xp3A1 ILE 46 HG13 -0.03 -0.03 0.08 -0.04 1.21 1.18 1xp3A1 ILE 46 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.81 1xp3A1 ILE 46 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 1xp3A1 GLU 47 H -0.00 0.07 -0.21 -0.55 8.60 7.90 1xp3A1 GLU 47 HA -0.00 0.07 0.35 -0.75 4.29 3.96 1xp3A1 GLU 47 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1xp3A1 GLU 47 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1xp3A1 GLU 47 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 1xp3A1 GLU 47 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1xp3A1 GLU 48 H 0.00 0.36 -0.41 -0.55 8.60 8.00 1xp3A1 GLU 48 HA 0.00 0.13 0.69 -0.75 4.29 4.37 1xp3A1 GLU 48 HB2 0.00 0.11 0.04 -0.04 2.09 2.20 1xp3A1 GLU 48 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1xp3A1 GLU 48 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1xp3A1 GLU 48 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1xp3A1 LEU 49 H 0.00 0.47 -0.35 -0.55 8.37 7.95 1xp3A1 LEU 49 HA 0.01 0.11 0.65 -0.75 4.35 4.37 1xp3A1 LEU 49 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 1xp3A1 LEU 49 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 1xp3A1 LEU 49 HG 0.01 0.14 -0.09 -0.04 1.64 1.65 1xp3A1 LEU 49 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1xp3A1 LEU 49 HD23 0.02 0.00 -0.13 -0.04 0.89 0.75 1xp3A1 ASN 50 H 0.00 0.23 -0.26 -0.55 8.53 7.97 1xp3A1 ASN 50 HA 0.00 0.03 0.33 -0.75 4.76 4.37 1xp3A1 ASN 50 HB2 -0.00 0.19 -0.14 -0.04 2.88 2.88 1xp3A1 ASN 50 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 1xp3A1 ASN 50 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.03 1xp3A1 ASN 50 HD22 -0.02 0.21 0.25 -0.04 7.74 8.15 1xp3A1 ILE 51 H 0.01 0.16 -0.08 -0.55 8.25 7.79 1xp3A1 ILE 51 HA 0.03 0.10 0.28 -0.75 4.18 3.84 1xp3A1 ILE 51 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1xp3A1 ILE 51 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 1xp3A1 ILE 51 HG13 0.02 -0.06 -0.23 -0.04 1.21 0.89 1xp3A1 ILE 51 HG23 0.01 0.08 -0.06 -0.04 0.93 0.92 1xp3A1 ILE 51 HD13 0.01 0.06 -0.07 -0.04 0.88 0.84 1xp3A1 GLU 52 H 0.01 0.10 -0.01 -0.55 8.60 8.15 1xp3A1 GLU 52 HA 0.01 0.15 0.45 -0.75 4.29 4.15 1xp3A1 GLU 52 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 1xp3A1 GLU 52 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 1xp3A1 GLU 52 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 1xp3A1 GLU 52 HG3 0.01 0.02 -0.14 -0.04 2.34 2.20 1xp3A1 ALA 53 H 0.02 0.07 -0.22 -0.55 8.40 7.72 1xp3A1 ALA 53 HA 0.03 0.08 0.40 -0.75 4.34 4.10 1xp3A1 ALA 53 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1xp3A1 GLY 54 H 0.03 0.39 -0.16 -0.55 8.43 8.15 1xp3A1 GLY 54 HA2 0.04 0.02 0.39 -0.51 4.01 3.95 1xp3A1 GLY 54 HA3 0.05 0.03 0.10 -0.51 4.01 3.69 1xp3A1 ARG 55 H 0.05 0.59 -0.11 -0.55 8.46 8.43 1xp3A1 ARG 55 HA 0.06 0.08 0.52 -0.75 4.34 4.25 1xp3A1 ARG 55 HB2 0.03 0.10 0.21 -0.04 1.90 2.20 1xp3A1 ARG 55 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 1xp3A1 ARG 55 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1xp3A1 ARG 55 HG3 0.03 0.09 0.09 -0.04 1.67 1.84 1xp3A1 ARG 55 HD2 0.01 -0.17 0.06 -0.04 3.22 3.07 1xp3A1 ARG 55 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1xp3A1 LYS 56 H 0.05 0.49 -0.08 -0.55 8.42 8.31 1xp3A1 LYS 56 HA 0.03 0.05 0.49 -0.75 4.32 4.13 1xp3A1 LYS 56 HB2 0.03 -0.00 0.11 -0.04 1.87 1.97 1xp3A1 LYS 56 HB3 0.05 0.05 0.18 -0.04 1.79 2.03 1xp3A1 LYS 56 HG2 0.04 0.02 -0.23 -0.04 1.46 1.25 1xp3A1 LYS 56 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 1xp3A1 LYS 56 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1xp3A1 LYS 56 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 1xp3A1 LYS 56 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1xp3A1 LYS 56 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1xp3A1 HIS 57 H 0.15 0.42 -0.20 -0.55 8.41 8.23 1xp3A1 HIS 57 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1xp3A1 HIS 57 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 1xp3A1 HIS 57 HB3 0.02 0.05 0.14 -0.04 3.20 3.37 1xp3A1 HIS 57 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1xp3A1 HIS 57 HE1 -0.03 0.07 -0.13 -0.04 7.75 7.62 1xp3A1 MET 58 H 0.16 0.48 -0.16 -0.55 8.47 8.41 1xp3A1 MET 58 HA 0.13 0.01 0.52 -0.75 4.52 4.43 1xp3A1 MET 58 HB2 0.08 0.05 0.13 -0.04 2.15 2.37 1xp3A1 MET 58 HB3 0.08 0.27 0.01 -0.04 2.03 2.35 1xp3A1 MET 58 HG2 0.35 -0.05 -0.05 -0.04 2.63 2.84 1xp3A1 MET 58 HG3 0.25 0.00 0.05 -0.04 2.56 2.82 1xp3A1 MET 58 HE3 -0.06 0.02 -0.25 -0.04 2.10 1.76 1xp3A1 GLU 59 H 0.03 0.49 -0.15 -0.55 8.60 8.43 1xp3A1 GLU 59 HA 0.00 0.08 0.45 -0.75 4.29 4.07 1xp3A1 GLU 59 HB2 0.00 0.09 0.21 -0.04 2.09 2.35 1xp3A1 GLU 59 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 1xp3A1 GLU 59 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 1xp3A1 GLU 59 HG3 0.01 0.20 0.10 -0.04 2.34 2.61 1xp3A1 GLN 60 H -0.03 0.48 -0.06 -0.55 8.47 8.31 1xp3A1 GLN 60 HA -0.04 -0.01 0.29 -0.75 4.36 3.84 1xp3A1 GLN 60 HB2 -0.16 0.09 0.12 -0.04 2.15 2.16 1xp3A1 GLN 60 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 1xp3A1 GLN 60 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 1xp3A1 GLN 60 HG3 -0.02 0.12 0.10 -0.04 2.39 2.54 1xp3A1 GLN 60 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1xp3A1 GLN 60 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1xp3A1 ASN 61 H -0.10 0.31 -0.47 -0.55 8.53 7.73 1xp3A1 ASN 61 HA -0.06 0.17 0.96 -0.75 4.76 5.07 1xp3A1 ASN 61 HB2 -0.08 0.02 0.13 -0.04 2.88 2.90 1xp3A1 ASN 61 HB3 -0.06 -0.03 0.18 -0.04 2.79 2.83 1xp3A1 ASN 61 HD21 -1.32 -0.22 0.01 -0.04 7.03 5.46 1xp3A1 ASN 61 HD22 -0.64 0.68 0.15 -0.04 7.74 7.89 1xp3A1 GLY 62 H -0.02 0.46 -0.25 -0.55 8.43 8.07 1xp3A1 GLY 62 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1xp3A1 GLY 62 HA3 0.01 -0.02 0.19 -0.51 4.01 3.68 1xp3A1 ILE 63 H 0.03 0.38 -0.14 -0.55 8.25 7.97 1xp3A1 ILE 63 HA 0.02 0.30 0.95 -0.75 4.18 4.70 1xp3A1 ILE 63 HB 0.12 -0.15 0.10 -0.04 1.89 1.91 1xp3A1 ILE 63 HG12 0.11 0.07 -0.14 -0.04 1.49 1.49 1xp3A1 ILE 63 HG13 0.08 0.13 -0.09 -0.04 1.21 1.29 1xp3A1 ILE 63 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 1xp3A1 ILE 63 HD13 0.28 -0.05 -0.11 -0.04 0.88 0.96 1xp3A1 GLU 64 H -0.01 0.24 0.26 -0.55 8.60 8.53 1xp3A1 GLU 64 HA -0.02 0.13 0.74 -0.75 4.29 4.38 1xp3A1 GLU 64 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 1xp3A1 GLU 64 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.87 1xp3A1 GLU 64 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.20 1xp3A1 GLU 64 HG3 -0.00 0.11 -0.14 -0.04 2.34 2.27 1xp3A1 GLU 65 H -0.07 0.19 0.23 -0.55 8.60 8.41 1xp3A1 GLU 65 HA -0.08 0.36 0.95 -0.75 4.29 4.76 1xp3A1 GLU 65 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 1xp3A1 GLU 65 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 1xp3A1 GLU 65 HG2 -0.07 0.06 0.20 -0.04 2.34 2.49 1xp3A1 GLU 65 HG3 -0.05 0.02 0.09 -0.04 2.34 2.36 1xp3A1 ILE 66 H -0.15 0.62 0.39 -0.55 8.25 8.56 1xp3A1 ILE 66 HA -0.34 0.09 0.76 -0.75 4.18 3.94 1xp3A1 ILE 66 HB -0.75 0.00 0.05 -0.04 1.89 1.16 1xp3A1 ILE 66 HG12 -0.18 0.07 -0.20 -0.04 1.49 1.14 1xp3A1 ILE 66 HG13 -0.15 0.01 -0.40 -0.04 1.21 0.63 1xp3A1 ILE 66 HG23 -0.92 -0.03 -0.31 -0.04 0.93 -0.36 1xp3A1 ILE 66 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 1xp3A1 ILE 67 H -0.14 0.62 0.45 -0.55 8.25 8.63 1xp3A1 ILE 67 HA -0.04 0.18 0.97 -0.75 4.18 4.54 1xp3A1 ILE 67 HB 0.03 -0.11 0.00 -0.04 1.89 1.78 1xp3A1 ILE 67 HG12 -0.04 0.02 -0.17 -0.04 1.49 1.26 1xp3A1 ILE 67 HG13 0.04 -0.03 -0.18 -0.04 1.21 0.99 1xp3A1 ILE 67 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1xp3A1 ILE 67 HD13 -0.02 0.04 -0.16 -0.04 0.88 0.70 1xp3A1 ILE 68 H -0.02 0.61 0.36 -0.55 8.25 8.66 1xp3A1 ILE 68 HA -0.00 0.36 1.07 -0.75 4.18 4.86 1xp3A1 ILE 68 HB -0.01 0.13 0.20 -0.04 1.89 2.17 1xp3A1 ILE 68 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.37 1xp3A1 ILE 68 HG13 0.03 -0.00 -0.05 -0.04 1.21 1.14 1xp3A1 ILE 68 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.68 1xp3A1 ILE 68 HD13 -0.01 0.05 -0.55 -0.04 0.88 0.33 1xp3A1 HIS 69 H -0.13 0.59 0.33 -0.55 8.41 8.65 1xp3A1 HIS 69 HA -0.11 0.09 0.96 -0.75 4.63 4.82 1xp3A1 HIS 69 HB2 -0.30 -0.06 -0.13 -0.04 3.26 2.73 1xp3A1 HIS 69 HB3 -1.37 -0.04 0.02 -0.04 3.20 1.77 1xp3A1 HIS 69 HD2 0.20 -0.06 -0.12 -0.04 6.97 6.95 1xp3A1 HIS 69 HE1 -0.55 -0.09 -0.12 -0.04 7.75 6.94 1xp3A1 ALA 70 H 0.04 0.75 0.22 -0.55 8.40 8.86 1xp3A1 ALA 70 HA 0.21 0.04 0.49 -0.75 4.34 4.33 1xp3A1 ALA 70 HB3 0.13 -0.01 0.09 -0.04 1.41 1.58 1xp3A1 PRO 71 HA -0.04 0.06 0.51 -0.51 4.44 4.46 1xp3A1 PRO 71 HB2 -0.33 -0.18 -0.02 -0.04 2.28 1.71 1xp3A1 PRO 71 HB3 -0.21 0.26 0.17 -0.04 2.02 2.20 1xp3A1 PRO 71 HG2 -0.71 -0.12 0.02 -0.04 2.03 1.17 1xp3A1 PRO 71 HG3 -0.88 0.15 0.07 -0.04 2.03 1.33 1xp3A1 PRO 71 HD2 -0.03 0.04 0.19 -0.04 3.68 3.83 1xp3A1 PRO 71 HD3 0.17 0.13 0.21 -0.04 3.65 4.12 1xp3A1 TYR 72 H -0.78 0.41 0.28 -0.55 8.29 7.66 1xp3A1 TYR 72 HA -0.07 0.22 0.61 -0.75 4.56 4.57 1xp3A1 TYR 72 HB2 0.18 -0.04 0.14 -0.04 3.06 3.30 1xp3A1 TYR 72 HB3 -0.07 0.00 0.07 -0.04 2.98 2.95 1xp3A1 TYR 72 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 1xp3A1 TYR 72 HE2 -0.15 -0.01 -0.05 -0.04 6.85 6.60 1xp3A1 ILE 73 H -0.17 0.15 -0.28 -0.55 8.25 7.40 1xp3A1 ILE 73 HA 0.08 0.14 0.68 -0.75 4.18 4.32 1xp3A1 ILE 73 HB -0.04 -0.05 0.02 -0.04 1.89 1.78 1xp3A1 ILE 73 HG12 -0.12 0.04 -0.15 -0.04 1.49 1.21 1xp3A1 ILE 73 HG13 -0.21 0.00 -0.21 -0.04 1.21 0.75 1xp3A1 ILE 73 HG23 0.01 -0.00 -0.00 -0.04 0.93 0.90 1xp3A1 ILE 73 HD13 -0.22 -0.01 -0.31 -0.04 0.88 0.30 1xp3A1 ILE 74 H -0.07 0.30 -0.39 -0.55 8.25 7.55 1xp3A1 ILE 74 HA -0.05 -0.02 0.34 -0.75 4.18 3.69 1xp3A1 ILE 74 HB -0.01 0.09 0.07 -0.04 1.89 2.01 1xp3A1 ILE 74 HG12 -0.23 0.11 -0.01 -0.04 1.49 1.32 1xp3A1 ILE 74 HG13 -0.08 0.01 0.00 -0.04 1.21 1.10 1xp3A1 ILE 74 HG23 0.01 -0.04 -0.11 -0.04 0.93 0.74 1xp3A1 ILE 74 HD13 -0.38 -0.02 -0.07 -0.04 0.88 0.37 1xp3A1 ASN 75 H 0.01 0.19 0.10 -0.55 8.53 8.28 1xp3A1 ASN 75 HA 0.06 0.25 0.89 -0.75 4.76 5.20 1xp3A1 ASN 75 HB2 0.05 0.17 -0.14 -0.04 2.88 2.92 1xp3A1 ASN 75 HB3 0.05 -0.02 0.19 -0.04 2.79 2.98 1xp3A1 ASN 75 HD21 0.05 0.51 0.04 -0.04 7.03 7.59 1xp3A1 ASN 75 HD22 0.05 0.01 0.00 -0.04 7.74 7.76 1xp3A1 VAL 76 H 0.03 0.38 0.01 -0.55 8.24 8.11 1xp3A1 VAL 76 HA 0.01 0.11 0.63 -0.75 4.13 4.13 1xp3A1 VAL 76 HB -0.12 0.03 0.19 -0.04 2.12 2.19 1xp3A1 VAL 76 HG13 -0.24 0.03 -0.08 -0.04 0.97 0.65 1xp3A1 VAL 76 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 1xp3A1 GLY 77 H 0.11 -0.04 -0.44 -0.55 8.43 7.50 1xp3A1 GLY 77 HA2 0.14 0.22 0.62 -0.51 4.01 4.48 1xp3A1 GLY 77 HA3 0.11 -0.09 0.15 -0.51 4.01 3.66 1xp3A1 ASN 78 H 0.17 0.31 -0.24 -0.55 8.53 8.22 1xp3A1 ASN 78 HA 0.08 0.02 0.38 -0.75 4.76 4.49 1xp3A1 ASN 78 HB2 0.10 0.11 0.13 -0.04 2.88 3.18 1xp3A1 ASN 78 HB3 0.16 -0.01 0.10 -0.04 2.79 3.00 1xp3A1 ASN 78 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1xp3A1 ASN 78 HD22 0.05 0.08 0.03 -0.04 7.74 7.86 1xp3A1 THR 79 H 0.05 0.12 0.19 -0.55 8.28 8.09 1xp3A1 THR 79 HA -0.03 0.28 0.87 -0.75 4.39 4.76 1xp3A1 THR 79 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1xp3A1 THR 79 HG23 0.00 0.06 -0.15 -0.04 1.22 1.09 1xp3A1 THR 80 H 0.03 -0.03 -0.00 -0.55 8.28 7.74 1xp3A1 THR 80 HA 0.00 0.31 0.94 -0.75 4.39 4.89 1xp3A1 THR 80 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1xp3A1 THR 80 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1xp3A1 LYS 81 H 0.04 0.04 -0.15 -0.55 8.42 7.80 1xp3A1 LYS 81 HA 0.03 0.29 0.87 -0.75 4.32 4.76 1xp3A1 LYS 81 HB2 0.05 -0.03 0.15 -0.04 1.87 2.00 1xp3A1 LYS 81 HB3 0.04 -0.15 0.13 -0.04 1.79 1.77 1xp3A1 LYS 81 HG2 0.02 0.09 0.03 -0.04 1.46 1.57 1xp3A1 LYS 81 HG3 0.03 0.02 -0.17 -0.04 1.46 1.30 1xp3A1 LYS 81 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1xp3A1 LYS 81 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1xp3A1 LYS 81 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 1xp3A1 LYS 81 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1xp3A1 PRO 82 HA 0.05 0.13 0.38 -0.51 4.44 4.50 1xp3A1 PRO 82 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1xp3A1 PRO 82 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1xp3A1 PRO 82 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 1xp3A1 PRO 82 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 1xp3A1 PRO 82 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1xp3A1 PRO 82 HD3 0.01 0.32 -0.32 -0.04 3.65 3.62 1xp3A1 GLU 83 H 0.06 0.08 -0.43 -0.55 8.60 7.76 1xp3A1 GLU 83 HA 0.08 0.15 0.42 -0.75 4.29 4.19 1xp3A1 GLU 83 HB2 0.04 0.03 -0.05 -0.04 2.09 2.06 1xp3A1 GLU 83 HB3 0.04 0.05 0.05 -0.04 1.99 2.10 1xp3A1 GLU 83 HG2 0.04 -0.05 0.01 -0.04 2.34 2.29 1xp3A1 GLU 83 HG3 0.03 0.06 -0.01 -0.04 2.34 2.38 1xp3A1 THR 84 H 0.08 0.25 -0.13 -0.55 8.28 7.93 1xp3A1 THR 84 HA 0.04 0.10 0.61 -0.75 4.39 4.39 1xp3A1 THR 84 HB 0.08 0.06 0.15 -0.04 4.32 4.58 1xp3A1 THR 84 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 1xp3A1 PHE 85 H 0.22 0.32 -0.03 -0.55 8.34 8.29 1xp3A1 PHE 85 HA 0.03 0.08 0.58 -0.75 4.62 4.55 1xp3A1 PHE 85 HB2 0.03 0.16 0.12 -0.04 3.15 3.41 1xp3A1 PHE 85 HB3 0.02 0.07 0.11 -0.04 3.06 3.23 1xp3A1 PHE 85 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 1xp3A1 PHE 85 HE2 0.03 0.18 0.03 -0.04 7.38 7.57 1xp3A1 PHE 85 HZ 0.03 0.03 -0.23 -0.04 7.32 7.11 1xp3A1 GLN 86 H 0.21 0.39 -0.17 -0.55 8.47 8.36 1xp3A1 GLN 86 HA 0.04 0.09 0.43 -0.75 4.36 4.16 1xp3A1 GLN 86 HB2 0.12 0.07 0.18 -0.04 2.15 2.48 1xp3A1 GLN 86 HB3 0.07 -0.01 -0.05 -0.04 2.02 1.99 1xp3A1 GLN 86 HG2 0.22 0.04 0.04 -0.04 2.40 2.65 1xp3A1 GLN 86 HG3 0.10 -0.02 0.01 -0.04 2.39 2.44 1xp3A1 GLN 86 HE21 0.05 0.04 0.02 -0.04 6.97 7.03 1xp3A1 GLN 86 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1xp3A1 LEU 87 H 0.04 0.39 -0.34 -0.55 8.37 7.92 1xp3A1 LEU 87 HA 0.03 0.02 0.46 -0.75 4.35 4.12 1xp3A1 LEU 87 HB2 0.03 0.29 0.25 -0.04 1.64 2.16 1xp3A1 LEU 87 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 1xp3A1 LEU 87 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1xp3A1 LEU 87 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1xp3A1 LEU 87 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.66 1xp3A1 GLY 88 H -0.05 0.45 -0.32 -0.55 8.43 7.97 1xp3A1 GLY 88 HA2 0.01 0.00 0.49 -0.51 4.01 4.01 1xp3A1 GLY 88 HA3 -0.07 0.02 0.22 -0.51 4.01 3.67 1xp3A1 VAL 89 H -0.23 0.46 -0.10 -0.55 8.24 7.82 1xp3A1 VAL 89 HA -0.11 0.06 0.46 -0.75 4.13 3.79 1xp3A1 VAL 89 HB -0.12 0.06 0.18 -0.04 2.12 2.20 1xp3A1 VAL 89 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.73 1xp3A1 VAL 89 HG23 -0.47 0.06 0.09 -0.04 0.95 0.59 1xp3A1 ASP 90 H -0.01 0.53 -0.15 -0.55 8.40 8.22 1xp3A1 ASP 90 HA -0.00 0.04 0.29 -0.75 4.63 4.21 1xp3A1 ASP 90 HB2 0.04 0.07 0.15 -0.04 2.71 2.93 1xp3A1 ASP 90 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.61 1xp3A1 PHE 91 H 0.15 0.43 -0.28 -0.55 8.34 8.09 1xp3A1 PHE 91 HA -0.01 0.02 0.37 -0.75 4.62 4.24 1xp3A1 PHE 91 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 1xp3A1 PHE 91 HB3 -0.02 0.04 0.14 -0.04 3.06 3.17 1xp3A1 PHE 91 HD2 -0.01 -0.01 -0.22 -0.04 7.28 7.00 1xp3A1 PHE 91 HE2 0.01 0.22 0.04 -0.04 7.38 7.60 1xp3A1 PHE 91 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30 1xp3A1 LEU 92 H 0.18 0.56 -0.03 -0.55 8.37 8.53 1xp3A1 LEU 92 HA 0.05 -0.03 0.58 -0.75 4.35 4.20 1xp3A1 LEU 92 HB2 0.04 0.26 0.20 -0.04 1.64 2.10 1xp3A1 LEU 92 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 1xp3A1 LEU 92 HG 0.05 -0.01 -0.02 -0.04 1.64 1.62 1xp3A1 LEU 92 HD13 0.21 -0.02 -0.00 -0.04 0.93 1.07 1xp3A1 LEU 92 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1xp3A1 ARG 93 H -0.03 0.60 -0.21 -0.55 8.46 8.27 1xp3A1 ARG 93 HA -0.05 0.07 0.52 -0.75 4.34 4.13 1xp3A1 ARG 93 HB2 -0.04 0.13 0.16 -0.04 1.90 2.11 1xp3A1 ARG 93 HB3 -0.04 -0.08 0.02 -0.04 1.80 1.66 1xp3A1 ARG 93 HG2 -0.02 0.06 0.10 -0.04 1.67 1.78 1xp3A1 ARG 93 HG3 -0.02 0.14 0.01 -0.04 1.67 1.76 1xp3A1 ARG 93 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.08 1xp3A1 ARG 93 HD3 -0.00 0.11 0.05 -0.04 3.22 3.34 1xp3A1 MET 94 H -0.17 0.45 -0.09 -0.55 8.47 8.12 1xp3A1 MET 94 HA -0.12 0.03 0.60 -0.75 4.52 4.27 1xp3A1 MET 94 HB2 -0.41 0.14 0.18 -0.04 2.15 2.02 1xp3A1 MET 94 HB3 -0.23 -0.08 0.02 -0.04 2.03 1.70 1xp3A1 MET 94 HG2 -0.09 -0.06 0.04 -0.04 2.63 2.48 1xp3A1 MET 94 HG3 -0.09 0.14 0.06 -0.04 2.56 2.63 1xp3A1 MET 94 HE3 -0.07 0.01 -0.06 -0.04 2.10 1.94 1xp3A1 GLU 95 H -0.34 0.60 -0.12 -0.55 8.60 8.19 1xp3A1 GLU 95 HA -0.25 -0.02 0.41 -0.75 4.29 3.67 1xp3A1 GLU 95 HB2 -0.52 0.10 0.09 -0.04 2.09 1.73 1xp3A1 GLU 95 HB3 -0.09 0.11 0.13 -0.04 1.99 2.10 1xp3A1 GLU 95 HG2 0.12 -0.02 -0.07 -0.04 2.34 2.33 1xp3A1 GLU 95 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 1xp3A1 ILE 96 H -0.09 0.65 -0.13 -0.55 8.25 8.13 1xp3A1 ILE 96 HA -0.04 0.04 0.50 -0.75 4.18 3.92 1xp3A1 ILE 96 HB -0.05 0.14 0.13 -0.04 1.89 2.07 1xp3A1 ILE 96 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 1xp3A1 ILE 96 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.11 1xp3A1 ILE 96 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1xp3A1 ILE 96 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1xp3A1 GLU 97 H -0.08 0.27 -0.44 -0.55 8.60 7.80 1xp3A1 GLU 97 HA -0.04 0.05 0.38 -0.75 4.29 3.92 1xp3A1 GLU 97 HB2 -0.06 0.16 0.20 -0.04 2.09 2.35 1xp3A1 GLU 97 HB3 -0.07 0.05 0.13 -0.04 1.99 2.06 1xp3A1 GLU 97 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1xp3A1 GLU 97 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1xp3A1 ARG 98 H -0.08 0.57 0.00 -0.55 8.46 8.39 1xp3A1 ARG 98 HA -0.04 -0.04 0.43 -0.75 4.34 3.94 1xp3A1 ARG 98 HB2 -0.07 0.10 0.17 -0.04 1.90 2.06 1xp3A1 ARG 98 HB3 -0.02 -0.04 -0.11 -0.04 1.80 1.58 1xp3A1 ARG 98 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 1xp3A1 ARG 98 HG3 -0.08 0.03 0.06 -0.04 1.67 1.65 1xp3A1 ARG 98 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 1xp3A1 ARG 98 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1xp3A1 THR 99 H -0.04 0.58 -0.22 -0.55 8.28 8.05 1xp3A1 THR 99 HA -0.01 -0.07 0.34 -0.75 4.39 3.89 1xp3A1 THR 99 HB -0.03 0.07 0.07 -0.04 4.32 4.39 1xp3A1 THR 99 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.96 1xp3A1 SER 100 H -0.03 0.58 -0.14 -0.55 8.46 8.32 1xp3A1 SER 100 HA -0.02 0.05 0.37 -0.75 4.49 4.14 1xp3A1 SER 100 HB2 -0.03 0.10 0.16 -0.04 3.95 4.14 1xp3A1 SER 100 HB3 -0.03 -0.09 0.03 -0.04 3.93 3.81 1xp3A1 ALA 101 H -0.02 0.13 -1.06 -0.55 8.40 6.91 1xp3A1 ALA 101 HA -0.01 0.01 0.28 -0.75 4.34 3.85 1xp3A1 ALA 101 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1xp3A1 LEU 102 H -0.01 0.32 0.12 -0.55 8.37 8.25 1xp3A1 LEU 102 HA 0.00 -0.09 0.57 -0.75 4.35 4.07 1xp3A1 LEU 102 HB2 -0.02 0.21 -0.04 -0.04 1.64 1.76 1xp3A1 LEU 102 HB3 -0.01 -0.15 0.02 -0.04 1.64 1.45 1xp3A1 LEU 102 HG -0.00 0.20 0.13 -0.04 1.64 1.93 1xp3A1 LEU 102 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1xp3A1 LEU 102 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 1xp3A1 GLY 103 H -0.01 0.02 0.05 -0.55 8.43 7.95 1xp3A1 GLY 103 HA2 -0.01 0.26 0.61 -0.51 4.01 4.35 1xp3A1 GLY 103 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 1xp3A1 VAL 104 H -0.03 -0.05 -0.19 -0.55 8.24 7.43 1xp3A1 VAL 104 HA -0.03 0.26 0.26 -0.75 4.13 3.86 1xp3A1 VAL 104 HB -0.05 0.16 0.21 -0.04 2.12 2.39 1xp3A1 VAL 104 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 1xp3A1 VAL 104 HG23 -0.03 -0.06 -0.05 -0.04 0.95 0.77 1xp3A1 ALA 105 H -0.04 0.27 -0.17 -0.55 8.40 7.92 1xp3A1 ALA 105 HA -0.06 0.29 0.95 -0.75 4.34 4.76 1xp3A1 ALA 105 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 1xp3A1 LYS 106 H -0.04 0.18 0.13 -0.55 8.42 8.14 1xp3A1 LYS 106 HA -0.03 0.28 0.77 -0.75 4.32 4.59 1xp3A1 LYS 106 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1xp3A1 LYS 106 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1xp3A1 LYS 106 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1xp3A1 LYS 106 HG3 -0.02 0.11 0.02 -0.04 1.46 1.53 1xp3A1 LYS 106 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.61 1xp3A1 LYS 106 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.50 1xp3A1 LYS 106 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.94 1xp3A1 LYS 106 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1xp3A1 GLN 107 H -0.03 0.13 -0.02 -0.55 8.47 8.01 1xp3A1 GLN 107 HA -0.02 0.37 0.88 -0.75 4.36 4.84 1xp3A1 GLN 107 HB2 -0.02 -0.07 -0.01 -0.04 2.15 2.01 1xp3A1 GLN 107 HB3 -0.02 -0.05 -0.21 -0.04 2.02 1.69 1xp3A1 GLN 107 HG2 -0.02 -0.12 -0.34 -0.04 2.40 1.89 1xp3A1 GLN 107 HG3 -0.02 0.09 -0.19 -0.04 2.39 2.23 1xp3A1 GLN 107 HE21 -0.01 0.05 -0.14 -0.04 6.97 6.83 1xp3A1 GLN 107 HE22 -0.01 0.02 -0.13 -0.04 7.69 7.53 1xp3A1 ILE 108 H -0.02 0.67 0.30 -0.55 8.25 8.65 1xp3A1 ILE 108 HA -0.03 0.27 0.85 -0.75 4.18 4.51 1xp3A1 ILE 108 HB -0.01 -0.01 0.11 -0.04 1.89 1.95 1xp3A1 ILE 108 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.30 1xp3A1 ILE 108 HG13 -0.01 0.03 -0.35 -0.04 1.21 0.84 1xp3A1 ILE 108 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 1xp3A1 ILE 108 HD13 -0.01 0.00 -0.23 -0.04 0.88 0.59 1xp3A1 VAL 109 H -0.10 0.81 0.35 -0.55 8.24 8.75 1xp3A1 VAL 109 HA -0.12 0.32 0.71 -0.75 4.13 4.29 1xp3A1 VAL 109 HB -0.66 -0.07 0.14 -0.04 2.12 1.49 1xp3A1 VAL 109 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.52 1xp3A1 VAL 109 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.80 1xp3A1 LEU 110 H -0.06 0.57 0.27 -0.55 8.37 8.61 1xp3A1 LEU 110 HA -0.03 0.13 0.78 -0.75 4.35 4.47 1xp3A1 LEU 110 HB2 0.01 0.05 -0.23 -0.04 1.64 1.43 1xp3A1 LEU 110 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 1xp3A1 LEU 110 HG 0.07 0.05 -0.65 -0.04 1.64 1.07 1xp3A1 LEU 110 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1xp3A1 LEU 110 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1xp3A1 HIS 111 H 0.01 0.21 0.04 -0.55 8.41 8.12 1xp3A1 HIS 111 HA 0.10 0.12 0.76 -0.75 4.63 4.85 1xp3A1 HIS 111 HB2 0.14 0.10 0.12 -0.04 3.26 3.59 1xp3A1 HIS 111 HB3 0.10 -0.05 0.03 -0.04 3.20 3.24 1xp3A1 HIS 111 HD2 0.22 -0.03 -0.18 -0.04 6.97 6.94 1xp3A1 HIS 111 HE1 0.14 -0.02 -0.02 -0.04 7.75 7.81 1xp3A1 PRO 112 HA 0.08 0.06 0.18 -0.51 4.44 4.25 1xp3A1 PRO 112 HB2 0.08 -0.02 -0.12 -0.04 2.28 2.18 1xp3A1 PRO 112 HB3 0.07 0.01 -0.02 -0.04 2.02 2.03 1xp3A1 PRO 112 HG2 0.08 -0.04 0.06 -0.04 2.03 2.09 1xp3A1 PRO 112 HG3 0.08 0.01 0.06 -0.04 2.03 2.14 1xp3A1 PRO 112 HD2 0.10 0.11 0.30 -0.04 3.68 4.15 1xp3A1 PRO 112 HD3 0.13 0.17 0.45 -0.04 3.65 4.36 1xp3A1 GLY 113 H 0.10 0.20 -0.21 -0.55 8.43 7.97 1xp3A1 GLY 113 HA2 0.09 0.11 0.39 -0.51 4.01 4.09 1xp3A1 GLY 113 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 1xp3A1 ALA 114 H 0.05 0.23 0.11 -0.55 8.40 8.24 1xp3A1 ALA 114 HA -0.05 0.26 0.72 -0.75 4.34 4.51 1xp3A1 ALA 114 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 1xp3A1 HIS 115 H -0.24 0.60 0.18 -0.55 8.41 8.40 1xp3A1 HIS 115 HA 0.03 0.32 0.58 -0.75 4.63 4.81 1xp3A1 HIS 115 HB2 0.02 0.08 -0.06 -0.04 3.26 3.26 1xp3A1 HIS 115 HB3 0.02 0.03 -0.09 -0.04 3.20 3.12 1xp3A1 HIS 115 HD2 0.01 0.07 -0.18 -0.04 6.97 6.83 1xp3A1 HIS 115 HE1 -0.00 0.14 -0.04 -0.04 7.75 7.80 1xp3A1 VAL 116 H -0.24 0.05 -0.15 -0.55 8.24 7.35 1xp3A1 VAL 116 HA -0.06 0.01 0.27 -0.75 4.13 3.60 1xp3A1 VAL 116 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 1xp3A1 VAL 116 HG13 0.04 0.05 -0.31 -0.04 0.97 0.71 1xp3A1 VAL 116 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1xp3A1 GLY 117 H 0.46 -0.06 -0.28 -0.55 8.43 8.00 1xp3A1 GLY 117 HA2 0.14 0.00 0.29 -0.51 4.01 3.93 1xp3A1 GLY 117 HA3 0.08 0.26 0.75 -0.51 4.01 4.58 1xp3A1 ALA 118 H 0.18 0.56 -0.12 -0.55 8.40 8.47 1xp3A1 ALA 118 HA -0.00 0.16 0.69 -0.75 4.34 4.43 1xp3A1 ALA 118 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1xp3A1 GLY 119 H -0.33 -0.11 -0.37 -0.55 8.43 7.07 1xp3A1 GLY 119 HA2 -0.83 0.02 0.31 -0.51 4.01 3.00 1xp3A1 GLY 119 HA3 -0.29 0.20 0.59 -0.51 4.01 4.01 1xp3A1 ALA 120 H -0.34 0.22 0.10 -0.55 8.40 7.84 1xp3A1 ALA 120 HA 0.05 0.03 0.24 -0.75 4.34 3.91 1xp3A1 ALA 120 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1xp3A1 ASP 121 H -0.08 0.12 -0.17 -0.55 8.40 7.73 1xp3A1 ASP 121 HA -0.01 0.08 0.26 -0.75 4.63 4.21 1xp3A1 ASP 121 HB2 -0.04 0.02 0.07 -0.04 2.71 2.71 1xp3A1 ASP 121 HB3 -0.02 0.09 0.00 -0.04 2.70 2.73 1xp3A1 ALA 122 H -0.06 0.19 -0.27 -0.55 8.40 7.72 1xp3A1 ALA 122 HA -0.01 0.07 0.34 -0.75 4.34 3.98 1xp3A1 ALA 122 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1xp3A1 GLY 123 H 0.01 0.40 -0.20 -0.55 8.43 8.10 1xp3A1 GLY 123 HA2 0.08 0.23 0.43 -0.51 4.01 4.25 1xp3A1 GLY 123 HA3 0.13 -0.09 0.21 -0.51 4.01 3.76 1xp3A1 ILE 124 H 0.04 0.65 -0.21 -0.55 8.25 8.17 1xp3A1 ILE 124 HA 0.06 -0.02 0.30 -0.75 4.18 3.77 1xp3A1 ILE 124 HB 0.03 0.16 0.12 -0.04 1.89 2.15 1xp3A1 ILE 124 HG12 0.05 -0.00 -0.02 -0.04 1.49 1.48 1xp3A1 ILE 124 HG13 0.06 -0.08 -0.02 -0.04 1.21 1.14 1xp3A1 ILE 124 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1xp3A1 ILE 124 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.77 1xp3A1 GLN 125 H 0.02 0.44 -0.17 -0.55 8.47 8.22 1xp3A1 GLN 125 HA 0.03 0.07 0.51 -0.75 4.36 4.22 1xp3A1 GLN 125 HB2 0.01 0.12 0.11 -0.04 2.15 2.34 1xp3A1 GLN 125 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 1xp3A1 GLN 125 HG2 0.00 0.22 0.08 -0.04 2.40 2.66 1xp3A1 GLN 125 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.29 1xp3A1 GLN 125 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1xp3A1 GLN 125 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 1xp3A1 GLN 126 H 0.05 0.33 -0.36 -0.55 8.47 7.95 1xp3A1 GLN 126 HA 0.04 0.04 0.56 -0.75 4.36 4.25 1xp3A1 GLN 126 HB2 0.08 0.10 0.15 -0.04 2.15 2.45 1xp3A1 GLN 126 HB3 0.19 0.20 -0.10 -0.04 2.02 2.26 1xp3A1 GLN 126 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.26 1xp3A1 GLN 126 HG3 0.00 -0.02 -0.28 -0.04 2.39 2.05 1xp3A1 GLN 126 HE21 -1.03 -0.12 -0.02 -0.04 6.97 5.76 1xp3A1 GLN 126 HE22 -0.01 0.18 -0.23 -0.04 7.69 7.59 1xp3A1 ILE 127 H 0.10 0.38 -0.08 -0.55 8.25 8.11 1xp3A1 ILE 127 HA 0.13 0.05 0.43 -0.75 4.18 4.03 1xp3A1 ILE 127 HB 0.08 0.07 0.10 -0.04 1.89 2.10 1xp3A1 ILE 127 HG12 0.09 0.09 -0.23 -0.04 1.49 1.40 1xp3A1 ILE 127 HG13 0.11 0.10 -0.11 -0.04 1.21 1.26 1xp3A1 ILE 127 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.80 1xp3A1 ILE 127 HD13 0.08 -0.10 -0.39 -0.04 0.88 0.43 1xp3A1 ILE 128 H 0.07 0.51 -0.17 -0.55 8.25 8.10 1xp3A1 ILE 128 HA 0.05 0.05 0.38 -0.75 4.18 3.91 1xp3A1 ILE 128 HB 0.04 0.10 0.15 -0.04 1.89 2.15 1xp3A1 ILE 128 HG12 0.03 0.10 0.12 -0.04 1.49 1.70 1xp3A1 ILE 128 HG13 0.04 -0.05 0.11 -0.04 1.21 1.27 1xp3A1 ILE 128 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1xp3A1 ILE 128 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1xp3A1 LYS 129 H 0.10 0.29 -0.46 -0.55 8.42 7.80 1xp3A1 LYS 129 HA 0.09 0.02 0.28 -0.75 4.32 3.95 1xp3A1 LYS 129 HB2 0.05 0.10 0.16 -0.04 1.87 2.13 1xp3A1 LYS 129 HB3 0.14 0.13 0.23 -0.04 1.79 2.24 1xp3A1 LYS 129 HG2 0.18 -0.01 -0.19 -0.04 1.46 1.39 1xp3A1 LYS 129 HG3 0.05 -0.03 0.02 -0.04 1.46 1.45 1xp3A1 LYS 129 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 1xp3A1 LYS 129 HD3 -0.23 0.02 0.01 -0.04 1.68 1.43 1xp3A1 LYS 129 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.83 1xp3A1 LYS 129 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1xp3A1 GLY 130 H 0.34 0.84 0.05 -0.55 8.43 9.13 1xp3A1 GLY 130 HA2 0.06 -0.02 0.52 -0.51 4.01 4.06 1xp3A1 GLY 130 HA3 -0.05 0.04 0.37 -0.51 4.01 3.85 1xp3A1 LEU 131 H 0.07 0.78 -0.19 -0.55 8.37 8.49 1xp3A1 LEU 131 HA 0.03 -0.03 0.33 -0.75 4.35 3.93 1xp3A1 LEU 131 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 1xp3A1 LEU 131 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.56 1xp3A1 LEU 131 HG 0.04 0.08 0.02 -0.04 1.64 1.75 1xp3A1 LEU 131 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.79 1xp3A1 LEU 131 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1xp3A1 ASN 132 H 0.07 0.62 -0.15 -0.55 8.53 8.53 1xp3A1 ASN 132 HA 0.06 -0.06 0.45 -0.75 4.76 4.45 1xp3A1 ASN 132 HB2 0.06 0.13 0.15 -0.04 2.88 3.18 1xp3A1 ASN 132 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 1xp3A1 ASN 132 HD21 -0.01 0.17 0.01 -0.04 7.03 7.17 1xp3A1 ASN 132 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1xp3A1 GLU 133 H 0.08 0.34 -0.45 -0.55 8.60 8.02 1xp3A1 GLU 133 HA 0.07 0.06 0.65 -0.75 4.29 4.31 1xp3A1 GLU 133 HB2 0.06 0.13 0.19 -0.04 2.09 2.44 1xp3A1 GLU 133 HB3 0.06 -0.10 0.07 -0.04 1.99 1.97 1xp3A1 GLU 133 HG2 0.09 -0.04 0.02 -0.04 2.34 2.36 1xp3A1 GLU 133 HG3 0.13 0.18 0.02 -0.04 2.34 2.62 1xp3A1 VAL 134 H 0.04 0.27 -0.15 -0.55 8.24 7.85 1xp3A1 VAL 134 HA 0.01 0.05 0.55 -0.75 4.13 3.98 1xp3A1 VAL 134 HB 0.02 0.07 0.17 -0.04 2.12 2.35 1xp3A1 VAL 134 HG13 0.00 -0.04 -0.20 -0.04 0.97 0.69 1xp3A1 VAL 134 HG23 -0.02 0.07 0.02 -0.04 0.95 0.98 1xp3A1 LEU 135 H 0.07 0.44 0.03 -0.55 8.37 8.36 1xp3A1 LEU 135 HA 0.02 -0.00 0.14 -0.75 4.35 3.75 1xp3A1 LEU 135 HB2 0.16 -0.04 0.08 -0.04 1.64 1.80 1xp3A1 LEU 135 HB3 0.10 0.03 -0.02 -0.04 1.64 1.72 1xp3A1 LEU 135 HG 0.05 0.04 0.07 -0.04 1.64 1.76 1xp3A1 LEU 135 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 1xp3A1 LEU 135 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1xp3A1 THR 136 H -0.05 0.14 0.23 -0.55 8.28 8.05 1xp3A1 THR 136 HA -0.24 0.25 0.87 -0.75 4.39 4.52 1xp3A1 THR 136 HB -0.13 -0.04 0.13 -0.04 4.32 4.23 1xp3A1 THR 136 HG23 -0.04 0.06 -0.07 -0.04 1.22 1.13 1xp3A1 PRO 137 HA -0.43 0.10 0.42 -0.51 4.44 4.03 1xp3A1 PRO 137 HB2 -0.20 0.04 -0.00 -0.04 2.28 2.08 1xp3A1 PRO 137 HB3 -0.66 0.02 0.11 -0.04 2.02 1.45 1xp3A1 PRO 137 HG2 -0.22 0.02 0.03 -0.04 2.03 1.82 1xp3A1 PRO 137 HG3 -0.26 0.04 0.07 -0.04 2.03 1.83 1xp3A1 PRO 137 HD2 -0.32 0.09 0.25 -0.04 3.68 3.65 1xp3A1 PRO 137 HD3 -1.07 0.19 0.18 -0.04 3.65 2.91 1xp3A1 ASP 138 H -0.17 -0.01 -0.37 -0.55 8.40 7.30 1xp3A1 ASP 138 HA -0.07 0.29 0.88 -0.75 4.63 4.96 1xp3A1 ASP 138 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 1xp3A1 ASP 138 HB3 -0.07 -0.00 -0.04 -0.04 2.70 2.55 1xp3A1 GLN 139 H -0.09 0.26 -0.17 -0.55 8.47 7.92 1xp3A1 GLN 139 HA -0.05 0.05 0.56 -0.75 4.36 4.17 1xp3A1 GLN 139 HB2 -0.04 -0.02 0.14 -0.04 2.15 2.19 1xp3A1 GLN 139 HB3 -0.06 -0.10 0.18 -0.04 2.02 2.01 1xp3A1 GLN 139 HG2 -0.03 0.04 -0.04 -0.04 2.40 2.33 1xp3A1 GLN 139 HG3 -0.03 -0.04 -0.04 -0.04 2.39 2.24 1xp3A1 GLN 139 HE21 -0.00 -0.11 -0.00 -0.04 6.97 6.82 1xp3A1 GLN 139 HE22 -0.01 0.44 0.09 -0.04 7.69 8.17 1xp3A1 THR 140 H -0.03 0.10 0.14 -0.55 8.28 7.94 1xp3A1 THR 140 HA -0.03 0.20 0.65 -0.75 4.39 4.46 1xp3A1 THR 140 HB -0.02 0.02 0.20 -0.04 4.32 4.48 1xp3A1 THR 140 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1xp3A1 VAL 141 H -0.02 0.13 -0.10 -0.55 8.24 7.70 1xp3A1 VAL 141 HA -0.02 0.23 0.74 -0.75 4.13 4.33 1xp3A1 VAL 141 HB -0.02 0.02 -0.26 -0.04 2.12 1.82 1xp3A1 VAL 141 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.65 1xp3A1 VAL 141 HG23 -0.02 -0.05 -0.12 -0.04 0.95 0.71 1xp3A1 ASN 142 H -0.01 0.86 0.35 -0.55 8.53 9.18 1xp3A1 ASN 142 HA -0.00 0.29 1.02 -0.75 4.76 5.32 1xp3A1 ASN 142 HB2 -0.01 -0.04 -0.00 -0.04 2.88 2.79 1xp3A1 ASN 142 HB3 0.00 -0.05 -0.16 -0.04 2.79 2.54 1xp3A1 ASN 142 HD21 0.00 0.24 -0.10 -0.04 7.03 7.13 1xp3A1 ASN 142 HD22 0.01 -0.09 -0.45 -0.04 7.74 7.16 1xp3A1 ILE 143 H 0.01 0.58 0.35 -0.55 8.25 8.64 1xp3A1 ILE 143 HA -0.01 0.15 0.99 -0.75 4.18 4.56 1xp3A1 ILE 143 HB 0.02 0.02 0.15 -0.04 1.89 2.04 1xp3A1 ILE 143 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.43 1xp3A1 ILE 143 HG13 0.00 0.02 -0.22 -0.04 1.21 0.98 1xp3A1 ILE 143 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 1xp3A1 ILE 143 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1xp3A1 ALA 144 H -0.02 0.81 0.05 -0.55 8.40 8.69 1xp3A1 ALA 144 HA 0.01 0.15 0.32 -0.75 4.34 4.06 1xp3A1 ALA 144 HB3 -0.03 -0.03 -0.33 -0.04 1.41 0.98 1xp3A1 LEU 145 H 0.03 0.87 0.31 -0.55 8.37 9.03 1xp3A1 LEU 145 HA 0.04 0.17 0.57 -0.75 4.35 4.38 1xp3A1 LEU 145 HB2 0.05 -0.01 0.21 -0.04 1.64 1.85 1xp3A1 LEU 145 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 1xp3A1 LEU 145 HG 0.03 0.15 0.04 -0.04 1.64 1.83 1xp3A1 LEU 145 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1xp3A1 LEU 145 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 1xp3A1 GLU 146 H 0.09 0.61 0.33 -0.55 8.60 9.08 1xp3A1 GLU 146 HA 0.03 0.17 0.79 -0.75 4.29 4.53 1xp3A1 GLU 146 HB2 0.11 -0.03 -0.03 -0.04 2.09 2.10 1xp3A1 GLU 146 HB3 0.25 -0.06 0.01 -0.04 1.99 2.15 1xp3A1 GLU 146 HG2 0.22 0.22 -0.15 -0.04 2.34 2.58 1xp3A1 GLU 146 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1xp3A1 THR 147 H 0.05 0.40 0.30 -0.55 8.28 8.48 1xp3A1 THR 147 HA 0.10 0.14 0.60 -0.75 4.39 4.47 1xp3A1 THR 147 HB -0.05 0.23 0.49 -0.04 4.32 4.94 1xp3A1 THR 147 HG23 -0.12 -0.00 0.01 -0.04 1.22 1.07 1xp3A1 MET 148 H 0.06 0.73 0.18 -0.55 8.47 8.90 1xp3A1 MET 148 HA -0.08 0.13 0.78 -0.75 4.52 4.60 1xp3A1 MET 148 HB2 -0.02 -0.05 -0.41 -0.04 2.15 1.63 1xp3A1 MET 148 HB3 -0.14 -0.21 -0.03 -0.04 2.03 1.61 1xp3A1 MET 148 HG2 0.03 0.25 0.07 -0.04 2.63 2.94 1xp3A1 MET 148 HG3 -0.03 0.01 -0.01 -0.04 2.56 2.49 1xp3A1 MET 148 HE3 -0.59 -0.03 -0.01 -0.04 2.10 1.42 1xp3A1 ALA 149 H -0.36 0.14 0.08 -0.55 8.40 7.71 1xp3A1 ALA 149 HA 0.00 0.28 0.28 -0.75 4.34 4.14 1xp3A1 ALA 149 HB3 -0.15 -0.05 -0.03 -0.04 1.41 1.14 1xp3A1 GLY 150 H -0.09 -0.03 -0.43 -0.55 8.43 7.33 1xp3A1 GLY 150 HA2 -0.04 0.04 0.18 -0.51 4.01 3.67 1xp3A1 GLY 150 HA3 -0.04 0.20 0.62 -0.51 4.01 4.28 1xp3A1 LYS 151 H -0.10 -0.16 -0.16 -0.55 8.42 7.44 1xp3A1 LYS 151 HA -0.06 0.37 0.57 -0.75 4.32 4.45 1xp3A1 LYS 151 HB2 -0.08 -0.01 -0.20 -0.04 1.87 1.54 1xp3A1 LYS 151 HB3 -0.10 -0.12 -0.04 -0.04 1.79 1.48 1xp3A1 LYS 151 HG2 -0.06 -0.08 -0.21 -0.04 1.46 1.07 1xp3A1 LYS 151 HG3 -0.05 0.02 0.09 -0.04 1.46 1.47 1xp3A1 LYS 151 HD2 -0.05 0.08 -0.17 -0.04 1.69 1.51 1xp3A1 LYS 151 HD3 -0.08 -0.05 -0.09 -0.04 1.68 1.42 1xp3A1 LYS 151 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1xp3A1 LYS 151 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1xp3A1 GLY 152 H -0.05 0.18 0.15 -0.55 8.43 8.16 1xp3A1 GLY 152 HA2 -0.05 0.07 0.34 -0.51 4.01 3.86 1xp3A1 GLY 152 HA3 -0.06 -0.06 0.42 -0.51 4.01 3.80 1xp3A1 THR 153 H -0.13 0.09 0.15 -0.55 8.28 7.85 1xp3A1 THR 153 HA -0.28 0.31 0.71 -0.75 4.39 4.38 1xp3A1 THR 153 HB -1.36 -0.18 0.20 -0.04 4.32 2.93 1xp3A1 THR 153 HG23 -0.14 0.03 -0.08 -0.04 1.22 0.99 1xp3A1 GLU 154 H -0.10 0.57 -0.32 -0.55 8.60 8.21 1xp3A1 GLU 154 HA -0.05 0.07 0.48 -0.75 4.29 4.04 1xp3A1 GLU 154 HB2 -0.06 -0.07 -0.01 -0.04 2.09 1.90 1xp3A1 GLU 154 HB3 -0.05 0.08 -0.14 -0.04 1.99 1.84 1xp3A1 GLU 154 HG2 -0.07 0.05 -0.04 -0.04 2.34 2.25 1xp3A1 GLU 154 HG3 -0.08 0.06 -0.01 -0.04 2.34 2.27 1xp3A1 CYS 155 H 0.02 0.86 0.44 -0.55 8.50 9.28 1xp3A1 CYS 155 HA 0.06 0.02 0.81 -0.75 4.58 4.72 1xp3A1 CYS 155 HB2 0.07 0.07 -0.10 -0.04 2.97 2.97 1xp3A1 CYS 155 HB3 0.08 -0.04 0.02 -0.04 2.97 2.98 1xp3A1 GLY 156 H 0.06 0.04 0.12 -0.55 8.43 8.10 1xp3A1 GLY 156 HA2 0.07 0.02 0.26 -0.51 4.01 3.85 1xp3A1 GLY 156 HA3 0.06 0.31 0.81 -0.51 4.01 4.68 1xp3A1 ARG 157 H 0.04 0.02 0.04 -0.55 8.46 8.01 1xp3A1 ARG 157 HA 0.04 0.26 0.45 -0.75 4.34 4.34 1xp3A1 ARG 157 HB2 -0.01 0.13 -0.02 -0.04 1.90 1.96 1xp3A1 ARG 157 HB3 -0.01 -0.07 -0.11 -0.04 1.80 1.57 1xp3A1 ARG 157 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 1xp3A1 ARG 157 HG3 0.01 -0.07 -0.09 -0.04 1.67 1.48 1xp3A1 ARG 157 HD2 -0.00 0.09 0.02 -0.04 3.22 3.29 1xp3A1 ARG 157 HD3 0.01 -0.07 0.00 -0.04 3.22 3.13 1xp3A1 SER 158 H 0.07 -0.02 -0.00 -0.55 8.46 7.96 1xp3A1 SER 158 HA 0.12 0.31 0.72 -0.75 4.49 4.88 1xp3A1 SER 158 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 1xp3A1 SER 158 HB3 -0.03 0.21 -0.00 -0.04 3.93 4.06 1xp3A1 PHE 159 H -0.03 0.24 0.09 -0.55 8.34 8.08 1xp3A1 PHE 159 HA -0.00 0.13 0.45 -0.75 4.62 4.45 1xp3A1 PHE 159 HB2 0.05 -0.01 0.04 -0.04 3.15 3.19 1xp3A1 PHE 159 HB3 -0.11 0.08 -0.02 -0.04 3.06 2.96 1xp3A1 PHE 159 HD2 0.03 0.00 -0.15 -0.04 7.28 7.12 1xp3A1 PHE 159 HE2 -0.24 0.06 -0.01 -0.04 7.38 7.15 1xp3A1 PHE 159 HZ -0.44 -0.02 -0.05 -0.04 7.32 6.77 1xp3A1 GLU 160 H 0.15 0.09 -0.12 -0.55 8.60 8.17 1xp3A1 GLU 160 HA 0.06 0.18 0.37 -0.75 4.29 4.15 1xp3A1 GLU 160 HB2 0.04 -0.08 0.03 -0.04 2.09 2.03 1xp3A1 GLU 160 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 1xp3A1 GLU 160 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 1xp3A1 GLU 160 HG3 0.05 0.09 0.01 -0.04 2.34 2.45 1xp3A1 GLU 161 H 0.07 0.02 -0.41 -0.55 8.60 7.73 1xp3A1 GLU 161 HA 0.04 0.12 0.39 -0.75 4.29 4.08 1xp3A1 GLU 161 HB2 0.07 -0.06 0.15 -0.04 2.09 2.21 1xp3A1 GLU 161 HB3 0.06 -0.05 0.04 -0.04 1.99 1.99 1xp3A1 GLU 161 HG2 0.04 0.09 0.02 -0.04 2.34 2.44 1xp3A1 GLU 161 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1xp3A1 ILE 162 H 0.09 0.36 -0.10 -0.55 8.25 8.06 1xp3A1 ILE 162 HA 0.05 0.03 0.42 -0.75 4.18 3.93 1xp3A1 ILE 162 HB 0.04 0.07 0.15 -0.04 1.89 2.12 1xp3A1 ILE 162 HG12 0.13 -0.02 0.03 -0.04 1.49 1.59 1xp3A1 ILE 162 HG13 0.16 -0.05 -0.06 -0.04 1.21 1.22 1xp3A1 ILE 162 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1xp3A1 ILE 162 HD13 0.09 0.04 -0.10 -0.04 0.88 0.87 1xp3A1 ALA 163 H 0.01 0.69 -0.08 -0.55 8.40 8.47 1xp3A1 ALA 163 HA -0.04 0.08 0.38 -0.75 4.34 4.00 1xp3A1 ALA 163 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1xp3A1 LYS 164 H 0.02 0.41 -0.31 -0.55 8.42 7.98 1xp3A1 LYS 164 HA 0.01 0.03 0.37 -0.75 4.32 3.96 1xp3A1 LYS 164 HB2 0.02 0.02 0.11 -0.04 1.87 1.97 1xp3A1 LYS 164 HB3 0.02 0.09 0.18 -0.04 1.79 2.05 1xp3A1 LYS 164 HG2 0.02 -0.12 -0.04 -0.04 1.46 1.28 1xp3A1 LYS 164 HG3 0.02 0.03 -0.23 -0.04 1.46 1.24 1xp3A1 LYS 164 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xp3A1 LYS 164 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1xp3A1 LYS 164 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1xp3A1 LYS 164 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1xp3A1 ILE 165 H 0.02 0.39 -0.26 -0.55 8.25 7.86 1xp3A1 ILE 165 HA 0.03 0.01 0.44 -0.75 4.18 3.90 1xp3A1 ILE 165 HB 0.03 0.20 0.18 -0.04 1.89 2.27 1xp3A1 ILE 165 HG12 0.05 -0.01 0.02 -0.04 1.49 1.50 1xp3A1 ILE 165 HG13 0.04 0.11 0.07 -0.04 1.21 1.39 1xp3A1 ILE 165 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 1xp3A1 ILE 165 HD13 0.06 -0.05 -0.08 -0.04 0.88 0.76 1xp3A1 ILE 166 H 0.01 0.43 -0.09 -0.55 8.25 8.04 1xp3A1 ILE 166 HA 0.01 0.01 0.37 -0.75 4.18 3.81 1xp3A1 ILE 166 HB -0.02 0.06 0.17 -0.04 1.89 2.06 1xp3A1 ILE 166 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 1xp3A1 ILE 166 HG13 0.01 -0.05 0.01 -0.04 1.21 1.13 1xp3A1 ILE 166 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 1xp3A1 ILE 166 HD13 -0.03 -0.03 -0.18 -0.04 0.88 0.60 1xp3A1 ASP 167 H -0.01 0.62 -0.07 -0.55 8.40 8.39 1xp3A1 ASP 167 HA -0.01 0.04 0.41 -0.75 4.63 4.31 1xp3A1 ASP 167 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 1xp3A1 ASP 167 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 1xp3A1 GLY 168 H 0.00 0.29 -0.47 -0.55 8.43 7.70 1xp3A1 GLY 168 HA2 -0.00 -0.04 0.46 -0.51 4.01 3.91 1xp3A1 GLY 168 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 1xp3A1 VAL 169 H -0.00 0.40 -0.18 -0.55 8.24 7.92 1xp3A1 VAL 169 HA -0.01 0.09 0.41 -0.75 4.13 3.86 1xp3A1 VAL 169 HB 0.02 -0.04 -0.04 -0.04 2.12 2.03 1xp3A1 VAL 169 HG13 0.03 0.04 0.02 -0.04 0.97 1.01 1xp3A1 VAL 169 HG23 0.03 -0.05 -0.39 -0.04 0.95 0.49 1xp3A1 LYS 170 H -0.10 0.10 0.16 -0.55 8.42 8.03 1xp3A1 LYS 170 HA -0.14 0.17 0.34 -0.75 4.32 3.93 1xp3A1 LYS 170 HB2 -0.28 -0.00 0.09 -0.04 1.87 1.64 1xp3A1 LYS 170 HB3 -0.19 0.03 0.14 -0.04 1.79 1.73 1xp3A1 LYS 170 HG2 -0.46 0.02 0.09 -0.04 1.46 1.07 1xp3A1 LYS 170 HG3 -1.50 0.01 -0.20 -0.04 1.46 -0.27 1xp3A1 LYS 170 HD2 -0.20 0.00 0.04 -0.04 1.69 1.49 1xp3A1 LYS 170 HD3 -0.38 0.03 0.01 -0.04 1.68 1.30 1xp3A1 LYS 170 HE2 -0.43 -0.01 -0.03 -0.04 2.99 2.48 1xp3A1 LYS 170 HE3 -0.22 0.00 0.02 -0.04 2.99 2.75 1xp3A1 TYR 171 H -0.12 0.11 -0.08 -0.55 8.29 7.66 1xp3A1 TYR 171 HA 0.00 0.17 0.82 -0.75 4.56 4.80 1xp3A1 TYR 171 HB2 0.00 0.03 0.00 -0.04 3.06 3.05 1xp3A1 TYR 171 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1xp3A1 TYR 171 HD2 0.00 0.10 -0.05 -0.04 7.15 7.16 1xp3A1 TYR 171 HE2 0.00 0.04 0.01 -0.04 6.85 6.87 1xp3A1 ASN 172 H 0.02 0.44 -0.46 -0.55 8.53 7.98 1xp3A1 ASN 172 HA 0.04 0.05 0.33 -0.75 4.76 4.43 1xp3A1 ASN 172 HB2 0.01 -0.09 0.14 -0.04 2.88 2.90 1xp3A1 ASN 172 HB3 0.01 0.22 0.09 -0.04 2.79 3.06 1xp3A1 ASN 172 HD21 -0.01 -0.13 -0.02 -0.04 7.03 6.83 1xp3A1 ASN 172 HD22 -0.01 0.39 -0.05 -0.04 7.74 8.04 1xp3A1 GLU 173 H 0.07 0.08 -0.29 -0.55 8.60 7.90 1xp3A1 GLU 173 HA 0.02 0.10 0.46 -0.75 4.29 4.12 1xp3A1 GLU 173 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1xp3A1 GLU 173 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1xp3A1 GLU 173 HG2 0.04 0.10 -0.20 -0.04 2.34 2.24 1xp3A1 GLU 173 HG3 0.04 0.00 -0.01 -0.04 2.34 2.32 1xp3A1 LYS 174 H 0.06 0.37 -0.48 -0.55 8.42 7.82 1xp3A1 LYS 174 HA 0.01 0.15 0.58 -0.75 4.32 4.30 1xp3A1 LYS 174 HB2 0.05 0.08 0.09 -0.04 1.87 2.05 1xp3A1 LYS 174 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 1xp3A1 LYS 174 HG2 0.03 -0.16 -0.19 -0.04 1.46 1.10 1xp3A1 LYS 174 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.44 1xp3A1 LYS 174 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.55 1xp3A1 LYS 174 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 1xp3A1 LYS 174 HE2 -0.03 0.17 -0.06 -0.04 2.99 3.03 1xp3A1 LYS 174 HE3 -0.01 -0.05 -0.21 -0.04 2.99 2.69 1xp3A1 LEU 175 H 0.03 0.58 -0.35 -0.55 8.37 8.09 1xp3A1 LEU 175 HA 0.02 0.17 1.05 -0.75 4.35 4.84 1xp3A1 LEU 175 HB2 0.02 0.17 0.21 -0.04 1.64 1.99 1xp3A1 LEU 175 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 1xp3A1 LEU 175 HG 0.04 -0.03 -0.10 -0.04 1.64 1.51 1xp3A1 LEU 175 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1xp3A1 LEU 175 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xp3A1 SER 176 H 0.02 0.71 0.33 -0.55 8.46 8.98 1xp3A1 SER 176 HA 0.03 0.18 0.89 -0.75 4.49 4.84 1xp3A1 SER 176 HB2 0.01 -0.14 -0.16 -0.04 3.95 3.61 1xp3A1 SER 176 HB3 0.02 0.08 0.19 -0.04 3.93 4.18 1xp3A1 VAL 177 H 0.07 0.93 0.31 -0.55 8.24 9.00 1xp3A1 VAL 177 HA 0.05 0.13 0.75 -0.75 4.13 4.31 1xp3A1 VAL 177 HB 0.11 0.16 0.14 -0.04 2.12 2.49 1xp3A1 VAL 177 HG13 0.09 0.02 -0.31 -0.04 0.97 0.73 1xp3A1 VAL 177 HG23 0.32 -0.06 -0.29 -0.04 0.95 0.88 1xp3A1 CYS 178 H 0.02 0.67 -0.09 -0.55 8.50 8.55 1xp3A1 CYS 178 HA -0.06 0.25 0.84 -0.75 4.58 4.86 1xp3A1 CYS 178 HB2 -0.13 0.04 -0.21 -0.04 2.97 2.63 1xp3A1 CYS 178 HB3 -0.11 -0.03 -0.14 -0.04 2.97 2.65 1xp3A1 PHE 179 H 0.05 0.75 0.21 -0.55 8.34 8.80 1xp3A1 PHE 179 HA -0.03 0.01 0.59 -0.75 4.62 4.43 1xp3A1 PHE 179 HB2 -0.29 0.04 0.03 -0.04 3.15 2.88 1xp3A1 PHE 179 HB3 -0.16 0.08 0.21 -0.04 3.06 3.15 1xp3A1 PHE 179 HD2 -0.39 -0.01 -0.28 -0.04 7.28 6.56 1xp3A1 PHE 179 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.11 1xp3A1 PHE 179 HZ 0.14 -0.06 -0.12 -0.04 7.32 7.24 1xp3A1 ASP 180 H -0.15 0.25 0.21 -0.55 8.40 8.17 1xp3A1 ASP 180 HA 0.04 0.23 1.00 -0.75 4.63 5.15 1xp3A1 ASP 180 HB2 -0.11 0.12 -0.00 -0.04 2.71 2.68 1xp3A1 ASP 180 HB3 -0.30 0.13 0.18 -0.04 2.70 2.67 1xp3A1 THR 181 H 0.06 0.79 0.33 -0.55 8.28 8.91 1xp3A1 THR 181 HA 0.23 0.06 0.27 -0.75 4.39 4.19 1xp3A1 THR 181 HB 0.06 -0.03 0.04 -0.04 4.32 4.34 1xp3A1 THR 181 HG23 0.08 0.08 0.03 -0.04 1.22 1.37 1xp3A1 CYS 182 H -0.12 0.09 -0.16 -0.55 8.50 7.77 1xp3A1 CYS 182 HA 0.04 0.06 0.27 -0.75 4.58 4.20 1xp3A1 CYS 182 HB2 -0.21 0.14 -0.15 -0.04 2.97 2.71 1xp3A1 CYS 182 HB3 -0.25 -0.02 -0.03 -0.04 2.97 2.62 1xp3A1 HIS 183 H -0.06 0.11 -0.35 -0.55 8.41 7.56 1xp3A1 HIS 183 HA 0.04 -0.06 0.15 -0.75 4.63 4.01 1xp3A1 HIS 183 HB2 -0.02 0.13 -0.00 -0.04 3.26 3.34 1xp3A1 HIS 183 HB3 0.00 -0.02 -0.54 -0.04 3.20 2.60 1xp3A1 HIS 183 HD2 0.07 -0.15 -0.18 -0.04 6.97 6.67 1xp3A1 HIS 183 HE1 0.12 0.07 -0.03 -0.04 7.75 7.86 1xp3A1 THR 184 H 0.03 0.58 -0.15 -0.55 8.28 8.20 1xp3A1 THR 184 HA 0.16 0.12 0.20 -0.75 4.39 4.11 1xp3A1 THR 184 HB 0.05 -0.07 -0.05 -0.04 4.32 4.21 1xp3A1 THR 184 HG23 -0.77 0.04 -0.04 -0.04 1.22 0.41 1xp3A1 HIS 185 H 0.24 0.49 -0.20 -0.55 8.41 8.39 1xp3A1 HIS 185 HA 0.12 0.20 0.61 -0.75 4.63 4.81 1xp3A1 HIS 185 HB2 0.10 -0.04 0.14 -0.04 3.26 3.42 1xp3A1 HIS 185 HB3 0.08 0.15 0.21 -0.04 3.20 3.59 1xp3A1 HIS 185 HD2 0.04 -0.02 -0.09 -0.04 6.97 6.86 1xp3A1 HIS 185 HE1 0.09 -0.01 -0.08 -0.04 7.75 7.71 1xp3A1 ASP 186 H 0.17 0.76 -0.01 -0.55 8.40 8.77 1xp3A1 ASP 186 HA -0.12 -0.04 0.32 -0.75 4.63 4.03 1xp3A1 ASP 186 HB2 0.09 0.15 0.15 -0.04 2.71 3.07 1xp3A1 ASP 186 HB3 0.01 -0.10 0.09 -0.04 2.70 2.66 1xp3A1 ALA 187 H 0.05 0.39 -0.47 -0.55 8.40 7.83 1xp3A1 ALA 187 HA -0.06 0.21 0.74 -0.75 4.34 4.47 1xp3A1 ALA 187 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 1xp3A1 GLY 188 H -0.07 0.46 -0.04 -0.55 8.43 8.24 1xp3A1 GLY 188 HA2 -0.15 -0.09 0.25 -0.51 4.01 3.52 1xp3A1 GLY 188 HA3 -0.21 0.16 0.60 -0.51 4.01 4.05 1xp3A1 TYR 189 H 0.07 0.52 0.18 -0.55 8.29 8.52 1xp3A1 TYR 189 HA -0.02 0.09 0.55 -0.75 4.56 4.42 1xp3A1 TYR 189 HB2 0.06 -0.01 -0.10 -0.04 3.06 2.97 1xp3A1 TYR 189 HB3 0.11 -0.06 -0.10 -0.04 2.98 2.89 1xp3A1 TYR 189 HD2 -0.10 0.06 0.02 -0.04 7.15 7.08 1xp3A1 TYR 189 HE2 -0.43 0.08 0.01 -0.04 6.85 6.47 1xp3A1 ASP 190 H 0.16 0.22 0.06 -0.55 8.40 8.29 1xp3A1 ASP 190 HA 0.16 0.15 0.78 -0.75 4.63 4.96 1xp3A1 ASP 190 HB2 0.07 0.14 0.06 -0.04 2.71 2.94 1xp3A1 ASP 190 HB3 0.09 0.06 0.17 -0.04 2.70 2.98 1xp3A1 ILE 191 H 0.27 0.44 -0.26 -0.55 8.25 8.15 1xp3A1 ILE 191 HA 0.31 0.08 0.50 -0.75 4.18 4.32 1xp3A1 ILE 191 HB 0.34 0.05 0.08 -0.04 1.89 2.33 1xp3A1 ILE 191 HG12 0.28 0.06 0.02 -0.04 1.49 1.81 1xp3A1 ILE 191 HG13 0.17 0.02 -0.25 -0.04 1.21 1.11 1xp3A1 ILE 191 HG23 0.45 0.01 -0.13 -0.04 0.93 1.23 1xp3A1 ILE 191 HD13 0.18 0.01 -0.00 -0.04 0.88 1.03 1xp3A1 VAL 192 H 0.16 0.04 -0.30 -0.55 8.24 7.60 1xp3A1 VAL 192 HA 0.06 0.16 0.58 -0.75 4.13 4.18 1xp3A1 VAL 192 HB 0.10 -0.10 0.14 -0.04 2.12 2.22 1xp3A1 VAL 192 HG13 0.03 0.05 -0.10 -0.04 0.97 0.91 1xp3A1 VAL 192 HG23 0.09 0.04 0.10 -0.04 0.95 1.15 1xp3A1 ASN 193 H 0.08 0.09 0.00 -0.55 8.53 8.15 1xp3A1 ASN 193 HA 0.03 0.31 0.98 -0.75 4.76 5.33 1xp3A1 ASN 193 HB2 0.03 0.03 0.18 -0.04 2.88 3.08 1xp3A1 ASN 193 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1xp3A1 ASN 193 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 1xp3A1 ASN 193 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1xp3A1 ASN 194 H 0.12 0.05 -0.40 -0.55 8.53 7.76 1xp3A1 ASN 194 HA 0.08 0.07 0.39 -0.75 4.76 4.54 1xp3A1 ASN 194 HB2 0.06 0.17 -0.20 -0.04 2.88 2.87 1xp3A1 ASN 194 HB3 0.09 0.08 0.09 -0.04 2.79 3.00 1xp3A1 ASN 194 HD21 0.05 0.02 0.04 -0.04 7.03 7.11 1xp3A1 ASN 194 HD22 0.07 0.04 0.03 -0.04 7.74 7.83 1xp3A1 PHE 195 H 0.25 0.28 -0.07 -0.55 8.34 8.25 1xp3A1 PHE 195 HA 0.11 0.01 0.52 -0.75 4.62 4.51 1xp3A1 PHE 195 HB2 0.10 0.21 0.20 -0.04 3.15 3.62 1xp3A1 PHE 195 HB3 0.16 0.03 0.08 -0.04 3.06 3.29 1xp3A1 PHE 195 HD2 0.14 -0.04 -0.12 -0.04 7.28 7.21 1xp3A1 PHE 195 HE2 -0.75 0.03 -0.09 -0.04 7.38 6.53 1xp3A1 PHE 195 HZ -0.61 0.09 -0.07 -0.04 7.32 6.69 1xp3A1 ASP 196 H 0.20 0.16 -0.19 -0.55 8.40 8.02 1xp3A1 ASP 196 HA -0.07 0.11 0.40 -0.75 4.63 4.31 1xp3A1 ASP 196 HB2 0.10 -0.03 0.04 -0.04 2.71 2.78 1xp3A1 ASP 196 HB3 0.10 0.06 -0.02 -0.04 2.70 2.79 1xp3A1 GLY 197 H 0.03 0.11 -0.29 -0.55 8.43 7.73 1xp3A1 GLY 197 HA2 0.02 0.07 0.45 -0.51 4.01 4.04 1xp3A1 GLY 197 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1xp3A1 VAL 198 H -0.01 0.49 -0.15 -0.55 8.24 8.02 1xp3A1 VAL 198 HA 0.17 -0.00 0.40 -0.75 4.13 3.95 1xp3A1 VAL 198 HB -0.01 0.12 0.11 -0.04 2.12 2.30 1xp3A1 VAL 198 HG13 0.25 -0.02 -0.16 -0.04 0.97 1.00 1xp3A1 VAL 198 HG23 0.23 0.02 -0.20 -0.04 0.95 0.97 1xp3A1 LEU 199 H -0.39 0.59 -0.20 -0.55 8.37 7.82 1xp3A1 LEU 199 HA -0.33 0.02 0.53 -0.75 4.35 3.82 1xp3A1 LEU 199 HB2 -1.21 0.05 0.07 -0.04 1.64 0.51 1xp3A1 LEU 199 HB3 -0.41 0.12 0.15 -0.04 1.64 1.46 1xp3A1 LEU 199 HG -0.26 -0.03 -0.11 -0.04 1.64 1.19 1xp3A1 LEU 199 HD13 -0.51 0.00 -0.02 -0.04 0.93 0.36 1xp3A1 LEU 199 HD23 -0.53 0.01 -0.05 -0.04 0.89 0.27 1xp3A1 ASN 200 H -0.08 0.51 -0.11 -0.55 8.53 8.30 1xp3A1 ASN 200 HA -0.01 0.03 0.44 -0.75 4.76 4.47 1xp3A1 ASN 200 HB2 0.01 0.17 0.21 -0.04 2.88 3.23 1xp3A1 ASN 200 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 1xp3A1 ASN 200 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1xp3A1 ASN 200 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1xp3A1 GLU 201 H 0.08 0.44 -0.21 -0.55 8.60 8.36 1xp3A1 GLU 201 HA 0.10 0.05 0.44 -0.75 4.29 4.13 1xp3A1 GLU 201 HB2 0.16 0.05 0.10 -0.04 2.09 2.36 1xp3A1 GLU 201 HB3 0.28 0.08 0.17 -0.04 1.99 2.48 1xp3A1 GLU 201 HG2 0.53 -0.04 -0.10 -0.04 2.34 2.68 1xp3A1 GLU 201 HG3 0.24 -0.03 -0.03 -0.04 2.34 2.48 1xp3A1 PHE 202 H 0.19 0.57 -0.11 -0.55 8.34 8.44 1xp3A1 PHE 202 HA -0.47 -0.09 0.43 -0.75 4.62 3.74 1xp3A1 PHE 202 HB2 -0.66 0.04 0.15 -0.04 3.15 2.64 1xp3A1 PHE 202 HB3 -0.29 0.22 0.16 -0.04 3.06 3.12 1xp3A1 PHE 202 HD2 -0.89 -0.02 -0.26 -0.04 7.28 6.06 1xp3A1 PHE 202 HE2 -0.15 0.02 -0.19 -0.04 7.38 7.02 1xp3A1 PHE 202 HZ -0.08 0.03 -0.22 -0.04 7.32 7.02 1xp3A1 ASP 203 H 0.08 0.68 -0.24 -0.55 8.40 8.38 1xp3A1 ASP 203 HA 0.04 -0.19 0.45 -0.75 4.63 4.19 1xp3A1 ASP 203 HB2 0.03 0.07 0.13 -0.04 2.71 2.91 1xp3A1 ASP 203 HB3 0.02 0.17 0.14 -0.04 2.70 2.99 1xp3A1 LYS 204 H 0.01 0.54 -0.09 -0.55 8.42 8.33 1xp3A1 LYS 204 HA -0.01 0.05 0.49 -0.75 4.32 4.09 1xp3A1 LYS 204 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1xp3A1 LYS 204 HB3 0.03 0.01 0.15 -0.04 1.79 1.95 1xp3A1 LYS 204 HG2 0.02 -0.07 -0.03 -0.04 1.46 1.34 1xp3A1 LYS 204 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 1xp3A1 LYS 204 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1xp3A1 LYS 204 HD3 -0.00 0.05 0.08 -0.04 1.68 1.77 1xp3A1 LYS 204 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1xp3A1 LYS 204 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1xp3A1 ILE 205 H -0.05 0.54 -0.08 -0.55 8.25 8.12 1xp3A1 ILE 205 HA -0.02 0.09 0.51 -0.75 4.18 4.01 1xp3A1 ILE 205 HB -0.01 -0.04 0.04 -0.04 1.89 1.84 1xp3A1 ILE 205 HG12 0.09 0.13 -0.00 -0.04 1.49 1.66 1xp3A1 ILE 205 HG13 0.18 -0.16 -0.07 -0.04 1.21 1.11 1xp3A1 ILE 205 HG23 0.05 -0.05 -0.34 -0.04 0.93 0.54 1xp3A1 ILE 205 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1xp3A1 VAL 206 H -0.39 0.46 0.12 -0.55 8.24 7.88 1xp3A1 VAL 206 HA -0.23 0.17 0.87 -0.75 4.13 4.18 1xp3A1 VAL 206 HB -1.61 0.03 0.03 -0.04 2.12 0.53 1xp3A1 VAL 206 HG13 -0.38 0.03 -0.18 -0.04 0.97 0.40 1xp3A1 VAL 206 HG23 -0.40 -0.07 -0.08 -0.04 0.95 0.37 1xp3A1 GLY 207 H -0.27 0.36 0.14 -0.55 8.43 8.12 1xp3A1 GLY 207 HA2 -0.04 0.13 0.52 -0.51 4.01 4.10 1xp3A1 GLY 207 HA3 -0.06 0.19 0.75 -0.51 4.01 4.38 1xp3A1 ILE 208 H 0.05 0.18 0.17 -0.55 8.25 8.10 1xp3A1 ILE 208 HA 0.31 0.03 0.14 -0.75 4.18 3.91 1xp3A1 ILE 208 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 1xp3A1 ILE 208 HG12 -0.04 0.11 0.04 -0.04 1.49 1.56 1xp3A1 ILE 208 HG13 -0.08 -0.06 0.03 -0.04 1.21 1.05 1xp3A1 ILE 208 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 1xp3A1 ILE 208 HD13 -0.06 0.00 -0.03 -0.04 0.88 0.75 1xp3A1 ASP 209 H 0.04 0.06 -0.29 -0.55 8.40 7.66 1xp3A1 ASP 209 HA 0.02 0.13 0.41 -0.75 4.63 4.43 1xp3A1 ASP 209 HB2 0.01 0.00 -0.03 -0.04 2.71 2.65 1xp3A1 ASP 209 HB3 0.01 0.07 0.00 -0.04 2.70 2.74 1xp3A1 ARG 210 H 0.09 0.40 -0.40 -0.55 8.46 8.00 1xp3A1 ARG 210 HA 0.04 0.21 0.70 -0.75 4.34 4.53 1xp3A1 ARG 210 HB2 0.07 0.01 -0.06 -0.04 1.90 1.88 1xp3A1 ARG 210 HB3 0.04 -0.07 0.08 -0.04 1.80 1.81 1xp3A1 ARG 210 HG2 0.01 -0.00 -0.12 -0.04 1.67 1.52 1xp3A1 ARG 210 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 1xp3A1 ARG 210 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 1xp3A1 ARG 210 HD3 -0.03 -0.10 -0.02 -0.04 3.22 3.02 1xp3A1 LEU 211 H 0.16 0.26 -0.25 -0.55 8.37 8.00 1xp3A1 LEU 211 HA 0.03 0.03 0.59 -0.75 4.35 4.25 1xp3A1 LEU 211 HB2 -0.38 -0.12 0.04 -0.04 1.64 1.14 1xp3A1 LEU 211 HB3 -0.12 0.25 0.20 -0.04 1.64 1.92 1xp3A1 LEU 211 HG -0.25 0.06 -0.05 -0.04 1.64 1.35 1xp3A1 LEU 211 HD13 -0.11 -0.02 -0.24 -0.04 0.93 0.52 1xp3A1 LEU 211 HD23 -0.80 -0.04 -0.05 -0.04 0.89 -0.04 1xp3A1 GLN 212 H 0.01 0.48 0.41 -0.55 8.47 8.82 1xp3A1 GLN 212 HA -0.01 0.00 0.78 -0.75 4.36 4.37 1xp3A1 GLN 212 HB2 -0.00 -0.07 -0.02 -0.04 2.15 2.02 1xp3A1 GLN 212 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 1xp3A1 GLN 212 HG2 0.02 0.07 -0.23 -0.04 2.40 2.22 1xp3A1 GLN 212 HG3 0.00 0.00 -0.07 -0.04 2.39 2.28 1xp3A1 GLN 212 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1xp3A1 GLN 212 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 1xp3A1 VAL 213 H -0.03 0.32 0.24 -0.55 8.24 8.22 1xp3A1 VAL 213 HA -0.01 0.34 0.60 -0.75 4.13 4.31 1xp3A1 VAL 213 HB -0.09 -0.16 -0.07 -0.04 2.12 1.76 1xp3A1 VAL 213 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 1xp3A1 VAL 213 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.61 1xp3A1 LEU 214 H 0.02 0.75 0.17 -0.55 8.37 8.76 1xp3A1 LEU 214 HA 0.02 0.15 0.92 -0.75 4.35 4.68 1xp3A1 LEU 214 HB2 -0.03 0.24 -0.09 -0.04 1.64 1.72 1xp3A1 LEU 214 HB3 -0.03 -0.11 -0.12 -0.04 1.64 1.35 1xp3A1 LEU 214 HG -0.11 -0.02 -0.31 -0.04 1.64 1.16 1xp3A1 LEU 214 HD13 -0.15 0.04 -0.15 -0.04 0.93 0.63 1xp3A1 LEU 214 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 1xp3A1 HIS 215 H 0.09 0.62 0.18 -0.55 8.41 8.75 1xp3A1 HIS 215 HA 0.03 0.35 1.01 -0.75 4.63 5.26 1xp3A1 HIS 215 HB2 -0.02 -0.14 0.12 -0.04 3.26 3.18 1xp3A1 HIS 215 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.06 1xp3A1 HIS 215 HD2 0.05 0.17 -0.41 -0.04 6.97 6.73 1xp3A1 HIS 215 HE1 0.25 0.02 -0.15 -0.04 7.75 7.82 1xp3A1 ILE 216 H 0.07 0.75 0.07 -0.55 8.25 8.59 1xp3A1 ILE 216 HA 0.01 0.09 0.80 -0.75 4.18 4.32 1xp3A1 ILE 216 HB 0.02 0.00 0.00 -0.04 1.89 1.87 1xp3A1 ILE 216 HG12 0.01 -0.02 -0.31 -0.04 1.49 1.13 1xp3A1 ILE 216 HG13 -0.04 0.12 -0.17 -0.04 1.21 1.08 1xp3A1 ILE 216 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1xp3A1 ILE 216 HD13 -0.08 0.04 -0.25 -0.04 0.88 0.55 1xp3A1 ASN 217 H -0.04 0.17 0.14 -0.55 8.53 8.25 1xp3A1 ASN 217 HA 0.01 0.19 0.90 -0.75 4.76 5.10 1xp3A1 ASN 217 HB2 -0.37 -0.22 0.02 -0.04 2.88 2.26 1xp3A1 ASN 217 HB3 -0.36 0.15 0.03 -0.04 2.79 2.57 1xp3A1 ASN 217 HD21 0.01 0.11 -0.15 -0.04 7.03 6.96 1xp3A1 ASN 217 HD22 -0.45 -0.16 -0.12 -0.04 7.74 6.98 1xp3A1 ASP 218 H 0.05 0.41 0.12 -0.55 8.40 8.43 1xp3A1 ASP 218 HA -0.02 0.12 0.74 -0.75 4.63 4.71 1xp3A1 ASP 218 HB2 0.07 -0.02 -0.13 -0.04 2.71 2.59 1xp3A1 ASP 218 HB3 0.09 0.13 -0.22 -0.04 2.70 2.65 1xp3A1 SER 219 H 0.00 -0.02 0.19 -0.55 8.46 8.09 1xp3A1 SER 219 HA 0.08 0.35 1.03 -0.75 4.49 5.20 1xp3A1 SER 219 HB2 0.08 0.02 -0.09 -0.04 3.95 3.92 1xp3A1 SER 219 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.90 1xp3A1 LYS 220 H 0.10 0.71 0.22 -0.55 8.42 8.91 1xp3A1 LYS 220 HA 0.17 0.09 0.52 -0.75 4.32 4.35 1xp3A1 LYS 220 HB2 0.07 0.02 0.06 -0.04 1.87 1.98 1xp3A1 LYS 220 HB3 0.07 0.02 0.05 -0.04 1.79 1.90 1xp3A1 LYS 220 HG2 0.11 -0.05 -0.09 -0.04 1.46 1.38 1xp3A1 LYS 220 HG3 0.10 0.13 -0.38 -0.04 1.46 1.27 1xp3A1 LYS 220 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.65 1xp3A1 LYS 220 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1xp3A1 LYS 220 HE2 0.07 0.10 0.02 -0.04 2.99 3.14 1xp3A1 LYS 220 HE3 0.04 0.01 -0.01 -0.04 2.99 3.00 1xp3A1 ASN 221 H 0.03 0.01 -0.19 -0.55 8.53 7.82 1xp3A1 ASN 221 HA -0.38 0.25 0.89 -0.75 4.76 4.76 1xp3A1 ASN 221 HB2 -0.03 -0.13 -0.02 -0.04 2.88 2.66 1xp3A1 ASN 221 HB3 -0.10 0.06 0.05 -0.04 2.79 2.76 1xp3A1 ASN 221 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.93 1xp3A1 ASN 221 HD22 -0.07 0.00 0.02 -0.04 7.74 7.65 1xp3A1 VAL 222 H -0.28 0.15 0.11 -0.55 8.24 7.67 1xp3A1 VAL 222 HA -0.03 0.04 0.35 -0.75 4.13 3.74 1xp3A1 VAL 222 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1xp3A1 VAL 222 HG13 0.04 0.01 0.06 -0.04 0.97 1.04 1xp3A1 VAL 222 HG23 -0.06 0.05 -0.06 -0.04 0.95 0.83 1xp3A1 ARG 223 H -0.01 0.09 0.13 -0.55 8.46 8.12 1xp3A1 ARG 223 HA -0.90 0.05 0.40 -0.75 4.34 3.14 1xp3A1 ARG 223 HB2 -0.09 -0.06 0.13 -0.04 1.90 1.83 1xp3A1 ARG 223 HB3 -0.08 0.00 0.09 -0.04 1.80 1.78 1xp3A1 ARG 223 HG2 -0.15 0.07 -0.10 -0.04 1.67 1.45 1xp3A1 ARG 223 HG3 -0.17 0.09 0.02 -0.04 1.67 1.57 1xp3A1 ARG 223 HD2 -0.01 0.12 -0.43 -0.04 3.22 2.86 1xp3A1 ARG 223 HD3 0.04 -0.15 -0.08 -0.04 3.22 2.99 1xp3A1 GLY 224 H -0.25 0.37 0.21 -0.55 8.43 8.21 1xp3A1 GLY 224 HA2 -0.12 0.09 0.12 -0.51 4.01 3.58 1xp3A1 GLY 224 HA3 -0.11 0.05 0.33 -0.51 4.01 3.77 1xp3A1 ALA 225 H -0.13 0.25 -0.25 -0.55 8.40 7.73 1xp3A1 ALA 225 HA -0.06 0.09 0.18 -0.75 4.34 3.79 1xp3A1 ALA 225 HB3 -0.06 -0.06 -0.01 -0.04 1.41 1.24 1xp3A1 GLY 226 H -0.05 0.23 -0.07 -0.55 8.43 7.99 1xp3A1 GLY 226 HA2 -0.04 0.19 0.13 -0.51 4.01 3.78 1xp3A1 GLY 226 HA3 -0.05 0.16 0.21 -0.51 4.01 3.83 1xp3A1 LYS 227 H -0.01 -0.08 -0.13 -0.55 8.42 7.64 1xp3A1 LYS 227 HA -0.02 0.28 0.74 -0.75 4.32 4.56 1xp3A1 LYS 227 HB2 -0.00 -0.13 -0.08 -0.04 1.87 1.62 1xp3A1 LYS 227 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 1xp3A1 LYS 227 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.33 1xp3A1 LYS 227 HG3 -0.03 0.23 -0.43 -0.04 1.46 1.20 1xp3A1 LYS 227 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.46 1xp3A1 LYS 227 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1xp3A1 LYS 227 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xp3A1 LYS 227 HE3 -0.02 0.15 -0.02 -0.04 2.99 3.05 1xp3A1 ASP 228 H 0.03 0.01 -0.06 -0.55 8.40 7.83 1xp3A1 ASP 228 HA 0.16 -0.05 0.20 -0.75 4.63 4.19 1xp3A1 ASP 228 HB2 -0.12 -0.11 -0.12 -0.04 2.71 2.33 1xp3A1 ASP 228 HB3 -0.04 0.20 -0.02 -0.04 2.70 2.80 1xp3A1 ARG 229 H 0.10 -0.02 -0.27 -0.55 8.46 7.73 1xp3A1 ARG 229 HA 0.10 0.22 0.76 -0.75 4.34 4.66 1xp3A1 ARG 229 HB2 0.05 -0.08 -0.03 -0.04 1.90 1.81 1xp3A1 ARG 229 HB3 0.07 0.00 0.01 -0.04 1.80 1.84 1xp3A1 ARG 229 HG2 0.02 0.03 0.09 -0.04 1.67 1.76 1xp3A1 ARG 229 HG3 0.01 0.17 -0.07 -0.04 1.67 1.75 1xp3A1 ARG 229 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1xp3A1 ARG 229 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 1xp3A1 HIS 230 H 0.24 0.22 0.02 -0.55 8.41 8.35 1xp3A1 HIS 230 HA 0.08 0.13 0.44 -0.75 4.63 4.53 1xp3A1 HIS 230 HB2 0.06 0.03 0.04 -0.04 3.26 3.36 1xp3A1 HIS 230 HB3 0.08 -0.00 -0.01 -0.04 3.20 3.22 1xp3A1 HIS 230 HD2 0.12 -0.16 -0.27 -0.04 6.97 6.61 1xp3A1 HIS 230 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 1xp3A1 GLU 231 H 0.11 0.55 0.02 -0.55 8.60 8.74 1xp3A1 GLU 231 HA 0.11 0.24 0.70 -0.75 4.29 4.59 1xp3A1 GLU 231 HB2 0.12 0.05 -0.52 -0.04 2.09 1.70 1xp3A1 GLU 231 HB3 0.12 -0.26 -0.48 -0.04 1.99 1.33 1xp3A1 GLU 231 HG2 0.15 0.09 -0.41 -0.04 2.34 2.13 1xp3A1 GLU 231 HG3 0.18 0.05 -0.23 -0.04 2.34 2.30 1xp3A1 ASN 232 H 0.10 0.20 0.05 -0.55 8.53 8.34 1xp3A1 ASN 232 HA 0.13 0.09 0.54 -0.75 4.76 4.77 1xp3A1 ASN 232 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1xp3A1 ASN 232 HB3 0.14 0.05 0.01 -0.04 2.79 2.94 1xp3A1 ASN 232 HD21 -0.06 0.64 0.01 -0.04 7.03 7.58 1xp3A1 ASN 232 HD22 0.01 -0.15 -0.00 -0.04 7.74 7.56 1xp3A1 ILE 233 H 0.21 0.21 0.13 -0.55 8.25 8.25 1xp3A1 ILE 233 HA 0.14 -0.07 0.15 -0.75 4.18 3.64 1xp3A1 ILE 233 HB 0.24 0.05 0.13 -0.04 1.89 2.26 1xp3A1 ILE 233 HG12 0.15 -0.04 0.10 -0.04 1.49 1.66 1xp3A1 ILE 233 HG13 0.13 0.15 -0.03 -0.04 1.21 1.41 1xp3A1 ILE 233 HG23 0.17 0.01 -0.22 -0.04 0.93 0.85 1xp3A1 ILE 233 HD13 0.08 0.01 -0.09 -0.04 0.88 0.84 1xp3A1 GLY 234 H 0.06 0.01 0.11 -0.55 8.43 8.06 1xp3A1 GLY 234 HA2 -0.18 -0.20 0.28 -0.51 4.01 3.41 1xp3A1 GLY 234 HA3 -0.18 0.24 0.58 -0.51 4.01 4.14 1xp3A1 PHE 235 H 0.29 0.48 -0.32 -0.55 8.34 8.24 1xp3A1 PHE 235 HA 0.04 0.22 0.75 -0.75 4.62 4.88 1xp3A1 PHE 235 HB2 0.08 -0.03 -0.04 -0.04 3.15 3.12 1xp3A1 PHE 235 HB3 0.08 0.03 0.13 -0.04 3.06 3.26 1xp3A1 PHE 235 HD2 0.15 0.01 -0.24 -0.04 7.28 7.15 1xp3A1 PHE 235 HE2 0.08 0.13 -0.02 -0.04 7.38 7.54 1xp3A1 PHE 235 HZ -0.07 -0.08 -0.02 -0.04 7.32 7.11 1xp3A1 GLY 236 H 0.05 -0.18 -0.22 -0.55 8.43 7.53 1xp3A1 GLY 236 HA2 0.11 0.34 0.80 -0.51 4.01 4.76 1xp3A1 GLY 236 HA3 0.09 -0.14 0.34 -0.51 4.01 3.79 1xp3A1 HIS 237 H 0.22 0.58 0.22 -0.55 8.41 8.88 1xp3A1 HIS 237 HA -0.00 0.20 0.47 -0.75 4.63 4.54 1xp3A1 HIS 237 HB2 0.07 0.11 -0.04 -0.04 3.26 3.36 1xp3A1 HIS 237 HB3 0.13 -0.06 0.00 -0.04 3.20 3.23 1xp3A1 HIS 237 HD2 0.06 0.05 -0.24 -0.04 6.97 6.79 1xp3A1 HIS 237 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1xp3A1 ILE 238 H -0.10 -0.16 -0.11 -0.55 8.25 7.33 1xp3A1 ILE 238 HA -0.13 0.15 0.59 -0.75 4.18 4.04 1xp3A1 ILE 238 HB -0.10 -0.12 0.06 -0.04 1.89 1.69 1xp3A1 ILE 238 HG12 -0.49 0.04 -0.05 -0.04 1.49 0.96 1xp3A1 ILE 238 HG13 -0.56 -0.12 -0.01 -0.04 1.21 0.48 1xp3A1 ILE 238 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1xp3A1 ILE 238 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.66 1xp3A1 GLY 239 H -0.07 -0.17 -0.13 -0.55 8.43 7.51 1xp3A1 GLY 239 HA2 -0.17 0.13 0.27 -0.51 4.01 3.73 1xp3A1 GLY 239 HA3 -0.12 0.22 0.26 -0.51 4.01 3.86 1xp3A1 TYR 240 H -0.21 0.29 0.18 -0.55 8.29 7.99 1xp3A1 TYR 240 HA -0.07 0.03 0.18 -0.75 4.56 3.95 1xp3A1 TYR 240 HB2 -0.32 0.01 0.08 -0.04 3.06 2.79 1xp3A1 TYR 240 HB3 -0.26 0.04 0.12 -0.04 2.98 2.84 1xp3A1 TYR 240 HD2 0.04 -0.02 -0.22 -0.04 7.15 6.90 1xp3A1 TYR 240 HE2 0.01 0.14 -0.39 -0.04 6.85 6.57 1xp3A1 LYS 241 H -0.01 0.12 -0.04 -0.55 8.42 7.94 1xp3A1 LYS 241 HA -0.04 0.15 0.28 -0.75 4.32 3.96 1xp3A1 LYS 241 HB2 0.00 0.01 0.12 -0.04 1.87 1.97 1xp3A1 LYS 241 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 1xp3A1 LYS 241 HG2 -0.03 0.03 -0.14 -0.04 1.46 1.28 1xp3A1 LYS 241 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1xp3A1 LYS 241 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1xp3A1 LYS 241 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 1xp3A1 LYS 241 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1xp3A1 LYS 241 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1xp3A1 ALA 242 H -0.05 0.14 -0.29 -0.55 8.40 7.65 1xp3A1 ALA 242 HA 0.01 0.10 0.29 -0.75 4.34 3.97 1xp3A1 ALA 242 HB3 -0.01 0.08 0.09 -0.04 1.41 1.53 1xp3A1 LEU 243 H -0.09 0.38 -0.15 -0.55 8.37 7.97 1xp3A1 LEU 243 HA -0.13 0.03 0.47 -0.75 4.35 3.97 1xp3A1 LEU 243 HB2 -0.11 0.04 -0.01 -0.04 1.64 1.52 1xp3A1 LEU 243 HB3 -0.08 0.02 -0.11 -0.04 1.64 1.43 1xp3A1 LEU 243 HG -0.06 0.02 -0.12 -0.04 1.64 1.43 1xp3A1 LEU 243 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.65 1xp3A1 LEU 243 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 1xp3A1 HIS 244 H -0.20 0.68 -0.19 -0.55 8.41 8.15 1xp3A1 HIS 244 HA -0.20 0.06 0.41 -0.75 4.63 4.14 1xp3A1 HIS 244 HB2 -1.01 -0.08 0.04 -0.04 3.26 2.17 1xp3A1 HIS 244 HB3 -0.30 0.12 0.14 -0.04 3.20 3.11 1xp3A1 HIS 244 HD2 0.04 -0.03 0.04 -0.04 6.97 6.97 1xp3A1 HIS 244 HE1 -0.15 -0.00 -0.03 -0.04 7.75 7.52 1xp3A1 HIS 245 H 0.11 0.43 -0.18 -0.55 8.41 8.22 1xp3A1 HIS 245 HA 0.06 0.07 0.30 -0.75 4.63 4.31 1xp3A1 HIS 245 HB2 0.04 0.06 0.11 -0.04 3.26 3.42 1xp3A1 HIS 245 HB3 -0.06 0.10 0.14 -0.04 3.20 3.34 1xp3A1 HIS 245 HD2 0.15 -0.05 -0.14 -0.04 6.97 6.88 1xp3A1 HIS 245 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1xp3A1 ILE 246 H -0.20 0.30 -0.35 -0.55 8.25 7.45 1xp3A1 ILE 246 HA -0.62 -0.01 0.42 -0.75 4.18 3.22 1xp3A1 ILE 246 HB -0.33 0.06 0.15 -0.04 1.89 1.72 1xp3A1 ILE 246 HG12 -2.30 -0.08 -0.01 -0.04 1.49 -0.94 1xp3A1 ILE 246 HG13 -0.67 0.12 0.05 -0.04 1.21 0.68 1xp3A1 ILE 246 HG23 -0.45 -0.02 -0.13 -0.04 0.93 0.29 1xp3A1 ILE 246 HD13 -0.23 -0.05 -0.05 -0.04 0.88 0.50 1xp3A1 VAL 247 H -0.27 0.55 -0.09 -0.55 8.24 7.88 1xp3A1 VAL 247 HA -0.27 -0.01 0.27 -0.75 4.13 3.37 1xp3A1 VAL 247 HB -0.50 0.11 0.16 -0.04 2.12 1.85 1xp3A1 VAL 247 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.19 1xp3A1 VAL 247 HG23 -0.18 0.02 -0.01 -0.04 0.95 0.74 1xp3A1 HIS 248 H -0.33 0.47 -0.26 -0.55 8.41 7.75 1xp3A1 HIS 248 HA -0.16 0.18 0.55 -0.75 4.63 4.44 1xp3A1 HIS 248 HB2 -0.27 -0.01 0.04 -0.04 3.26 2.97 1xp3A1 HIS 248 HB3 -0.16 -0.06 0.13 -0.04 3.20 3.07 1xp3A1 HIS 248 HD2 -1.43 0.06 0.07 -0.04 6.97 5.62 1xp3A1 HIS 248 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.63 1xp3A1 HIS 249 H -0.13 0.45 -0.63 -0.55 8.41 7.55 1xp3A1 HIS 249 HA -0.24 0.03 0.32 -0.75 4.63 3.98 1xp3A1 HIS 249 HB2 -0.28 0.15 0.19 -0.04 3.26 3.28 1xp3A1 HIS 249 HB3 -0.14 -0.05 0.06 -0.04 3.20 3.03 1xp3A1 HIS 249 HD2 -0.17 0.03 -0.06 -0.04 6.97 6.72 1xp3A1 HIS 249 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1xp3A1 PRO 250 HA -0.08 0.18 0.48 -0.51 4.44 4.50 1xp3A1 PRO 250 HB2 -0.07 0.01 -0.00 -0.04 2.28 2.17 1xp3A1 PRO 250 HB3 -0.10 0.07 0.13 -0.04 2.02 2.08 1xp3A1 PRO 250 HG2 -0.29 -0.07 0.11 -0.04 2.03 1.75 1xp3A1 PRO 250 HG3 -0.20 0.04 0.10 -0.04 2.03 1.93 1xp3A1 PRO 250 HD2 -1.49 0.01 0.22 -0.04 3.68 2.38 1xp3A1 PRO 250 HD3 -0.40 0.23 0.21 -0.04 3.65 3.65 1xp3A1 GLN 251 H 0.21 0.08 -0.08 -0.55 8.47 8.14 1xp3A1 GLN 251 HA 0.06 0.14 0.64 -0.75 4.36 4.45 1xp3A1 GLN 251 HB2 0.17 -0.01 -0.01 -0.04 2.15 2.26 1xp3A1 GLN 251 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1xp3A1 GLN 251 HG2 0.08 0.04 -0.00 -0.04 2.40 2.48 1xp3A1 GLN 251 HG3 0.21 -0.04 0.03 -0.04 2.39 2.55 1xp3A1 GLN 251 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1xp3A1 GLN 251 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 1xp3A1 LEU 252 H 0.09 0.42 -0.56 -0.55 8.37 7.77 1xp3A1 LEU 252 HA -0.03 0.19 0.85 -0.75 4.35 4.61 1xp3A1 LEU 252 HB2 -0.05 0.20 -0.00 -0.04 1.64 1.74 1xp3A1 LEU 252 HB3 -0.10 0.00 0.08 -0.04 1.64 1.59 1xp3A1 LEU 252 HG -0.09 -0.18 -0.25 -0.04 1.64 1.08 1xp3A1 LEU 252 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1xp3A1 LEU 252 HD23 -0.17 0.05 -0.23 -0.04 0.89 0.51 1xp3A1 THR 253 H -0.07 0.19 -0.18 -0.55 8.28 7.67 1xp3A1 THR 253 HA -0.13 0.15 0.33 -0.75 4.39 3.99 1xp3A1 THR 253 HB -0.29 0.01 0.03 -0.04 4.32 4.04 1xp3A1 THR 253 HG23 -0.10 0.02 0.06 -0.04 1.22 1.16 1xp3A1 HIS 254 H -0.06 0.04 -0.27 -0.55 8.41 7.58 1xp3A1 HIS 254 HA -0.02 0.14 0.40 -0.75 4.63 4.40 1xp3A1 HIS 254 HB2 -0.02 0.00 -0.01 -0.04 3.26 3.19 1xp3A1 HIS 254 HB3 -0.02 0.01 0.08 -0.04 3.20 3.23 1xp3A1 HIS 254 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.91 1xp3A1 HIS 254 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.66 1xp3A1 VAL 255 H -0.01 0.31 -0.54 -0.55 8.24 7.45 1xp3A1 VAL 255 HA 0.01 0.23 0.90 -0.75 4.13 4.51 1xp3A1 VAL 255 HB -0.02 0.03 -0.09 -0.04 2.12 1.99 1xp3A1 VAL 255 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 1xp3A1 VAL 255 HG23 -0.06 -0.01 -0.40 -0.04 0.95 0.44 1xp3A1 PRO 256 HA -0.02 0.23 0.55 -0.51 4.44 4.70 1xp3A1 PRO 256 HB2 0.00 -0.09 -0.15 -0.04 2.28 2.00 1xp3A1 PRO 256 HB3 -0.01 0.03 -0.00 -0.04 2.02 1.99 1xp3A1 PRO 256 HG2 -0.00 -0.06 0.15 -0.04 2.03 2.08 1xp3A1 PRO 256 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1xp3A1 PRO 256 HD2 -0.01 0.18 0.22 -0.04 3.68 4.04 1xp3A1 PRO 256 HD3 -0.00 0.29 0.25 -0.04 3.65 4.14 1xp3A1 LYS 257 H -0.02 0.75 0.34 -0.55 8.42 8.95 1xp3A1 LYS 257 HA 0.01 0.11 0.77 -0.75 4.32 4.46 1xp3A1 LYS 257 HB2 -0.05 0.11 0.24 -0.04 1.87 2.13 1xp3A1 LYS 257 HB3 -0.04 -0.16 -0.06 -0.04 1.79 1.49 1xp3A1 LYS 257 HG2 -0.14 -0.06 -0.02 -0.04 1.46 1.21 1xp3A1 LYS 257 HG3 -0.09 -0.14 -0.10 -0.04 1.46 1.09 1xp3A1 LYS 257 HD2 -0.07 0.07 -0.19 -0.04 1.69 1.45 1xp3A1 LYS 257 HD3 -0.07 0.14 0.16 -0.04 1.68 1.87 1xp3A1 LYS 257 HE2 -0.18 -0.01 0.09 -0.04 2.99 2.85 1xp3A1 LYS 257 HE3 -0.14 -0.10 0.04 -0.04 2.99 2.74 1xp3A1 ILE 258 H 0.11 0.84 0.32 -0.55 8.25 8.97 1xp3A1 ILE 258 HA 0.03 0.19 0.72 -0.75 4.18 4.37 1xp3A1 ILE 258 HB 0.07 -0.06 -0.02 -0.04 1.89 1.83 1xp3A1 ILE 258 HG12 0.11 0.10 -0.42 -0.04 1.49 1.23 1xp3A1 ILE 258 HG13 0.10 -0.03 -0.32 -0.04 1.21 0.93 1xp3A1 ILE 258 HG23 -0.02 -0.03 -0.43 -0.04 0.93 0.41 1xp3A1 ILE 258 HD13 0.05 0.04 -0.50 -0.04 0.88 0.42 1xp3A1 LEU 259 H -0.00 0.81 0.35 -0.55 8.37 8.98 1xp3A1 LEU 259 HA 0.06 0.16 0.88 -0.75 4.35 4.69 1xp3A1 LEU 259 HB2 0.04 0.03 0.25 -0.04 1.64 1.92 1xp3A1 LEU 259 HB3 0.23 -0.16 0.14 -0.04 1.64 1.80 1xp3A1 LEU 259 HG 0.06 0.21 0.12 -0.04 1.64 1.99 1xp3A1 LEU 259 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 1xp3A1 LEU 259 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1xp3A1 GLU 260 H 0.11 0.20 0.02 -0.55 8.60 8.38 1xp3A1 GLU 260 HA 0.14 0.20 0.71 -0.75 4.29 4.58 1xp3A1 GLU 260 HB2 0.34 -0.08 0.07 -0.04 2.09 2.37 1xp3A1 GLU 260 HB3 0.11 0.04 0.11 -0.04 1.99 2.21 1xp3A1 GLU 260 HG2 -0.11 0.07 -0.29 -0.04 2.34 1.97 1xp3A1 GLU 260 HG3 -0.16 0.03 -0.27 -0.04 2.34 1.90 1xp3A1 THR 261 H 0.43 0.09 -0.14 -0.55 8.28 8.11 1xp3A1 THR 261 HA 0.24 0.04 0.32 -0.75 4.39 4.25 1xp3A1 THR 261 HB 0.11 0.08 -0.07 -0.04 4.32 4.40 1xp3A1 THR 261 HG23 0.14 0.05 0.13 -0.04 1.22 1.50 1xp3A1 PRO 262 HA 0.12 0.08 0.40 -0.51 4.44 4.53 1xp3A1 PRO 262 HB2 0.05 0.19 0.00 -0.04 2.28 2.48 1xp3A1 PRO 262 HB3 0.06 0.03 0.02 -0.04 2.02 2.08 1xp3A1 PRO 262 HG2 0.05 -0.03 0.00 -0.04 2.03 2.01 1xp3A1 PRO 262 HG3 0.10 0.27 -0.11 -0.04 2.03 2.25 1xp3A1 PRO 262 HD2 0.09 -0.01 -0.20 -0.04 3.68 3.51 1xp3A1 PRO 262 HD3 0.16 0.06 -0.29 -0.04 3.65 3.54 1xp3A1 TYR 263 H 0.26 0.07 0.10 -0.55 8.29 8.17 1xp3A1 TYR 263 HA -0.16 0.14 0.52 -0.75 4.56 4.30 1xp3A1 TYR 263 HB2 -0.03 -0.06 -0.04 -0.04 3.06 2.88 1xp3A1 TYR 263 HB3 -0.05 -0.01 -0.29 -0.04 2.98 2.59 1xp3A1 TYR 263 HD2 -0.03 0.08 -0.17 -0.04 7.15 6.98 1xp3A1 TYR 263 HE2 0.21 0.04 -0.01 -0.04 6.85 7.05 1xp3A1 VAL 264 H -0.06 0.67 0.27 -0.55 8.24 8.56 1xp3A1 VAL 264 HA -0.03 0.13 0.81 -0.75 4.13 4.28 1xp3A1 VAL 264 HB -0.11 0.10 -0.01 -0.04 2.12 2.06 1xp3A1 VAL 264 HG13 -0.10 -0.00 -0.04 -0.04 0.97 0.79 1xp3A1 VAL 264 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.66 1xp3A1 GLY 265 H -0.03 0.06 0.03 -0.55 8.43 7.94 1xp3A1 GLY 265 HA2 -0.02 0.09 0.27 -0.51 4.01 3.84 1xp3A1 GLY 265 HA3 -0.00 0.04 0.63 -0.51 4.01 4.17 1xp3A1 GLU 266 H -0.03 0.01 0.15 -0.55 8.60 8.19 1xp3A1 GLU 266 HA -0.01 0.13 0.78 -0.75 4.29 4.43 1xp3A1 GLU 266 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1xp3A1 GLU 266 HB3 -0.01 0.00 0.16 -0.04 1.99 2.10 1xp3A1 GLU 266 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1xp3A1 GLU 266 HG3 -0.03 -0.08 0.12 -0.04 2.34 2.32 1xp3A1 ASP 267 H -0.00 -0.13 0.16 -0.55 8.40 7.88 1xp3A1 ASP 267 HA -0.00 0.16 0.42 -0.75 4.63 4.45 1xp3A1 ASP 267 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 1xp3A1 ASP 267 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.77 1xp3A1 LYS 268 H -0.00 -0.16 0.30 -0.55 8.42 8.01 1xp3A1 LYS 268 HA -0.00 0.17 0.73 -0.75 4.32 4.46 1xp3A1 LYS 268 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1xp3A1 LYS 268 HB3 -0.00 0.02 0.12 -0.04 1.79 1.89 1xp3A1 LYS 268 HG2 -0.00 -0.13 -0.27 -0.04 1.46 1.01 1xp3A1 LYS 268 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.39 1xp3A1 LYS 268 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1xp3A1 LYS 268 HD3 -0.00 0.30 0.08 -0.04 1.68 2.01 1xp3A1 LYS 268 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1xp3A1 LYS 268 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1xp3A1 LYS 269 H -0.00 -0.07 0.14 -0.55 8.42 7.94 1xp3A1 LYS 269 HA 0.01 0.15 0.41 -0.75 4.32 4.13 1xp3A1 LYS 269 HB2 -0.00 -0.03 -0.00 -0.04 1.87 1.79 1xp3A1 LYS 269 HB3 0.00 0.37 0.15 -0.04 1.79 2.27 1xp3A1 LYS 269 HG2 0.00 0.05 0.10 -0.04 1.46 1.57 1xp3A1 LYS 269 HG3 0.00 -0.13 -0.10 -0.04 1.46 1.19 1xp3A1 LYS 269 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1xp3A1 LYS 269 HD3 -0.00 0.06 0.04 -0.04 1.68 1.74 1xp3A1 LYS 269 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1xp3A1 LYS 269 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1xp3A1 ASP 270 H 0.02 0.09 -0.02 -0.55 8.40 7.95 1xp3A1 ASP 270 HA 0.03 0.06 0.27 -0.75 4.63 4.23 1xp3A1 ASP 270 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 1xp3A1 ASP 270 HB3 0.01 -0.02 0.26 -0.04 2.70 2.91 1xp3A1 LYS 271 H 0.03 0.16 -0.09 -0.55 8.42 7.96 1xp3A1 LYS 271 HA 0.05 0.14 0.25 -0.75 4.32 4.00 1xp3A1 LYS 271 HB2 0.05 -0.11 0.17 -0.04 1.87 1.94 1xp3A1 LYS 271 HB3 0.09 0.06 0.13 -0.04 1.79 2.03 1xp3A1 LYS 271 HG2 0.07 -0.00 -0.08 -0.04 1.46 1.41 1xp3A1 LYS 271 HG3 0.22 0.03 -0.30 -0.04 1.46 1.37 1xp3A1 LYS 271 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1xp3A1 LYS 271 HD3 0.03 -0.01 -0.17 -0.04 1.68 1.50 1xp3A1 LYS 271 HE2 0.05 -0.03 -0.57 -0.04 2.99 2.40 1xp3A1 LYS 271 HE3 0.03 -0.09 -0.13 -0.04 2.99 2.77 1xp3A1 LYS 272 H -0.01 0.89 0.35 -0.55 8.42 9.09 1xp3A1 LYS 272 HA -0.09 0.20 0.56 -0.75 4.32 4.24 1xp3A1 LYS 272 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 1xp3A1 LYS 272 HB3 -0.14 0.11 -0.11 -0.04 1.79 1.62 1xp3A1 LYS 272 HG2 -0.05 0.21 -0.04 -0.04 1.46 1.54 1xp3A1 LYS 272 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1xp3A1 LYS 272 HD2 -0.00 -0.07 -0.13 -0.04 1.69 1.45 1xp3A1 LYS 272 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 1xp3A1 LYS 272 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1xp3A1 LYS 272 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 1xp3A1 PRO 273 HA -1.46 0.08 0.53 -0.51 4.44 3.09 1xp3A1 PRO 273 HB2 -0.62 -0.09 0.05 -0.04 2.28 1.59 1xp3A1 PRO 273 HB3 -0.72 0.05 0.13 -0.04 2.02 1.44 1xp3A1 PRO 273 HG2 -0.12 0.04 0.16 -0.04 2.03 2.06 1xp3A1 PRO 273 HG3 0.04 0.06 0.12 -0.04 2.03 2.22 1xp3A1 PRO 273 HD2 -0.15 0.16 0.24 -0.04 3.68 3.88 1xp3A1 PRO 273 HD3 -0.22 0.17 0.26 -0.04 3.65 3.82 1xp3A1 PRO 274 HA -0.27 0.17 0.55 -0.51 4.44 4.38 1xp3A1 PRO 274 HB2 -0.16 -0.12 0.02 -0.04 2.28 1.98 1xp3A1 PRO 274 HB3 -0.22 0.09 0.05 -0.04 2.02 1.90 1xp3A1 PRO 274 HG2 -0.66 -0.05 -0.16 -0.04 2.03 1.12 1xp3A1 PRO 274 HG3 -0.27 0.24 -0.29 -0.04 2.03 1.67 1xp3A1 PRO 274 HD2 -1.64 0.08 0.10 -0.04 3.68 2.17 1xp3A1 PRO 274 HD3 -0.61 0.17 0.11 -0.04 3.65 3.28 1xp3A1 TYR 275 H -0.87 0.16 -0.25 -0.55 8.29 6.77 1xp3A1 TYR 275 HA -0.11 -0.02 0.18 -0.75 4.56 3.85 1xp3A1 TYR 275 HB2 -1.05 0.07 0.09 -0.04 3.06 2.12 1xp3A1 TYR 275 HB3 -0.18 0.09 0.00 -0.04 2.98 2.84 1xp3A1 TYR 275 HD2 -0.35 -0.00 -0.01 -0.04 7.15 6.75 1xp3A1 TYR 275 HE2 0.22 -0.15 -0.05 -0.04 6.85 6.83 1xp3A1 LYS 276 H -0.26 0.13 -0.04 -0.55 8.42 7.70 1xp3A1 LYS 276 HA 0.11 0.42 0.45 -0.75 4.32 4.55 1xp3A1 LYS 276 HB2 0.19 0.04 0.22 -0.04 1.87 2.29 1xp3A1 LYS 276 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 1xp3A1 LYS 276 HG2 0.07 -0.07 -0.12 -0.04 1.46 1.29 1xp3A1 LYS 276 HG3 0.12 0.10 -0.05 -0.04 1.46 1.59 1xp3A1 LYS 276 HD2 0.11 0.22 0.10 -0.04 1.69 2.08 1xp3A1 LYS 276 HD3 0.06 -0.06 0.02 -0.04 1.68 1.66 1xp3A1 LYS 276 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 1xp3A1 LYS 276 HE3 0.06 0.04 -0.05 -0.04 2.99 3.00 1xp3A1 LEU 277 H -0.04 0.13 -0.24 -0.55 8.37 7.67 1xp3A1 LEU 277 HA 0.02 0.09 0.33 -0.75 4.35 4.04 1xp3A1 LEU 277 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 1xp3A1 LEU 277 HB3 0.01 -0.07 0.00 -0.04 1.64 1.54 1xp3A1 LEU 277 HG -0.01 0.00 -0.03 -0.04 1.64 1.57 1xp3A1 LEU 277 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 1xp3A1 LEU 277 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1xp3A1 GLU 278 H 0.01 0.59 0.01 -0.55 8.60 8.66 1xp3A1 GLU 278 HA 0.12 -0.04 0.49 -0.75 4.29 4.11 1xp3A1 GLU 278 HB2 0.07 0.18 0.10 -0.04 2.09 2.39 1xp3A1 GLU 278 HB3 0.12 -0.03 -0.04 -0.04 1.99 1.99 1xp3A1 GLU 278 HG2 0.16 -0.09 0.08 -0.04 2.34 2.46 1xp3A1 GLU 278 HG3 0.07 0.06 0.06 -0.04 2.34 2.49 1xp3A1 ILE 279 H 0.08 0.73 -0.06 -0.55 8.25 8.45 1xp3A1 ILE 279 HA 0.08 -0.04 0.39 -0.75 4.18 3.86 1xp3A1 ILE 279 HB 0.09 0.26 0.19 -0.04 1.89 2.39 1xp3A1 ILE 279 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 1xp3A1 ILE 279 HG13 0.10 -0.15 0.07 -0.04 1.21 1.19 1xp3A1 ILE 279 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 1xp3A1 ILE 279 HD13 0.12 0.00 -0.20 -0.04 0.88 0.77 1xp3A1 GLU 280 H 0.07 0.44 -0.14 -0.55 8.60 8.43 1xp3A1 GLU 280 HA 0.08 0.09 0.37 -0.75 4.29 4.08 1xp3A1 GLU 280 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1xp3A1 GLU 280 HB3 0.06 0.20 0.18 -0.04 1.99 2.39 1xp3A1 GLU 280 HG2 0.04 0.03 -0.03 -0.04 2.34 2.35 1xp3A1 GLU 280 HG3 0.04 -0.07 -0.16 -0.04 2.34 2.12 1xp3A1 MET 281 H 0.09 0.53 -0.13 -0.55 8.47 8.41 1xp3A1 MET 281 HA 0.07 0.02 0.45 -0.75 4.52 4.31 1xp3A1 MET 281 HB2 0.05 -0.05 0.16 -0.04 2.15 2.27 1xp3A1 MET 281 HB3 0.14 0.13 0.25 -0.04 2.03 2.51 1xp3A1 MET 281 HG2 0.32 0.00 -0.30 -0.04 2.63 2.61 1xp3A1 MET 281 HG3 -0.04 0.14 0.01 -0.04 2.56 2.63 1xp3A1 MET 281 HE3 0.30 0.01 -0.05 -0.04 2.10 2.32 1xp3A1 LEU 282 H 0.19 0.55 -0.25 -0.55 8.37 8.31 1xp3A1 LEU 282 HA 0.46 -0.06 0.42 -0.75 4.35 4.42 1xp3A1 LEU 282 HB2 0.11 0.20 0.10 -0.04 1.64 2.02 1xp3A1 LEU 282 HB3 0.06 0.02 -0.06 -0.04 1.64 1.61 1xp3A1 LEU 282 HG 0.23 -0.05 -0.06 -0.04 1.64 1.71 1xp3A1 LEU 282 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1xp3A1 LEU 282 HD23 -0.09 -0.03 -0.14 -0.04 0.89 0.59 1xp3A1 LYS 283 H 0.15 0.40 -0.16 -0.55 8.42 8.26 1xp3A1 LYS 283 HA 0.22 0.08 0.64 -0.75 4.32 4.51 1xp3A1 LYS 283 HB2 0.10 0.08 0.24 -0.04 1.87 2.26 1xp3A1 LYS 283 HB3 0.09 -0.05 0.03 -0.04 1.79 1.81 1xp3A1 LYS 283 HG2 0.10 -0.01 0.06 -0.04 1.46 1.57 1xp3A1 LYS 283 HG3 0.09 0.08 0.05 -0.04 1.46 1.65 1xp3A1 LYS 283 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.61 1xp3A1 LYS 283 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 1xp3A1 LYS 283 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1xp3A1 LYS 283 HE3 0.05 0.01 0.03 -0.04 2.99 3.03 1xp3A1 ASN 284 H 0.14 0.50 -0.10 -0.55 8.53 8.51 1xp3A1 ASN 284 HA 0.06 0.04 0.31 -0.75 4.76 4.43 1xp3A1 ASN 284 HB2 0.07 0.09 0.16 -0.04 2.88 3.16 1xp3A1 ASN 284 HB3 0.03 -0.10 0.07 -0.04 2.79 2.75 1xp3A1 ASN 284 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1xp3A1 ASN 284 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.62 1xp3A1 GLY 285 H 0.31 0.24 -0.50 -0.55 8.43 7.94 1xp3A1 GLY 285 HA2 0.30 0.01 0.22 -0.51 4.01 4.02 1xp3A1 GLY 285 HA3 0.10 0.08 0.25 -0.51 4.01 3.92 1xp3A1 THR 286 H 0.05 0.24 -0.37 -0.55 8.28 7.64 1xp3A1 THR 286 HA -0.08 0.08 0.69 -0.75 4.39 4.33 1xp3A1 THR 286 HB -0.03 0.10 -0.11 -0.04 4.32 4.24 1xp3A1 THR 286 HG23 -0.06 0.00 -0.12 -0.04 1.22 1.00 1xp3A1 PHE 287 H -0.23 0.11 0.09 -0.55 8.34 7.76 1xp3A1 PHE 287 HA -0.88 0.06 0.30 -0.75 4.62 3.35 1xp3A1 PHE 287 HB2 -0.52 -0.05 0.08 -0.04 3.15 2.62 1xp3A1 PHE 287 HB3 -0.28 0.02 0.14 -0.04 3.06 2.90 1xp3A1 PHE 287 HD2 -0.28 0.02 -0.03 -0.04 7.28 6.95 1xp3A1 PHE 287 HE2 -0.62 0.05 -0.08 -0.04 7.38 6.69 1xp3A1 PHE 287 HZ -1.05 0.03 -0.15 -0.04 7.32 6.11 1xp3A1 ASP 288 H -0.53 0.19 0.11 -0.55 8.40 7.63 1xp3A1 ASP 288 HA -0.37 0.20 0.90 -0.75 4.63 4.61 1xp3A1 ASP 288 HB2 -0.17 0.19 0.05 -0.04 2.71 2.74 1xp3A1 ASP 288 HB3 -0.17 -0.03 0.22 -0.04 2.70 2.68 1xp3A1 GLU 289 H -0.60 0.36 0.01 -0.55 8.60 7.81 1xp3A1 GLU 289 HA -0.66 0.06 0.34 -0.75 4.29 3.27 1xp3A1 GLU 289 HB2 -0.22 0.07 0.12 -0.04 2.09 2.02 1xp3A1 GLU 289 HB3 -0.13 0.01 0.01 -0.04 1.99 1.84 1xp3A1 GLU 289 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.30 1xp3A1 GLU 289 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1xp3A1 GLY 290 H -0.15 0.09 -0.47 -0.55 8.43 7.35 1xp3A1 GLY 290 HA2 0.01 0.14 0.67 -0.51 4.01 4.31 1xp3A1 GLY 290 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 1xp3A1 LEU 291 H 0.05 0.74 -0.16 -0.55 8.37 8.45 1xp3A1 LEU 291 HA -0.00 0.07 0.37 -0.75 4.35 4.03 1xp3A1 LEU 291 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 1xp3A1 LEU 291 HB3 0.33 -0.03 0.01 -0.04 1.64 1.90 1xp3A1 LEU 291 HG 0.04 -0.04 -0.06 -0.04 1.64 1.53 1xp3A1 LEU 291 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1xp3A1 LEU 291 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 1xp3A1 LEU 292 H -0.06 0.17 -0.20 -0.55 8.37 7.74 1xp3A1 LEU 292 HA -0.18 0.09 0.44 -0.75 4.35 3.95 1xp3A1 LEU 292 HB2 -0.23 0.02 0.05 -0.04 1.64 1.44 1xp3A1 LEU 292 HB3 -0.23 0.01 0.01 -0.04 1.64 1.39 1xp3A1 LEU 292 HG -1.45 0.03 0.02 -0.04 1.64 0.20 1xp3A1 LEU 292 HD13 -0.50 0.01 0.01 -0.04 0.93 0.40 1xp3A1 LEU 292 HD23 -0.54 -0.01 -0.05 -0.04 0.89 0.24 1xp3A1 GLU 293 H -0.05 0.12 -0.25 -0.55 8.60 7.87 1xp3A1 GLU 293 HA -0.05 0.06 0.44 -0.75 4.29 3.99 1xp3A1 GLU 293 HB2 -0.03 0.09 0.06 -0.04 2.09 2.17 1xp3A1 GLU 293 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 1xp3A1 GLU 293 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.27 1xp3A1 GLU 293 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1xp3A1 LYS 294 H -0.04 0.37 -0.10 -0.55 8.42 8.10 1xp3A1 LYS 294 HA -0.03 0.07 0.60 -0.75 4.32 4.20 1xp3A1 LYS 294 HB2 -0.03 0.02 0.13 -0.04 1.87 1.96 1xp3A1 LYS 294 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1xp3A1 LYS 294 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1xp3A1 LYS 294 HG3 -0.03 0.05 -0.02 -0.04 1.46 1.43 1xp3A1 LYS 294 HD2 -0.03 -0.07 -0.07 -0.04 1.69 1.48 1xp3A1 LYS 294 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.65 1xp3A1 LYS 294 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1xp3A1 LYS 294 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1xp3A1 ILE 295 H -0.06 0.50 -0.09 -0.55 8.25 8.05 1xp3A1 ILE 295 HA -0.07 0.05 0.41 -0.75 4.18 3.82 1xp3A1 ILE 295 HB -0.10 0.04 0.13 -0.04 1.89 1.92 1xp3A1 ILE 295 HG12 -0.10 -0.05 0.07 -0.04 1.49 1.37 1xp3A1 ILE 295 HG13 -0.06 0.15 0.10 -0.04 1.21 1.36 1xp3A1 ILE 295 HG23 -0.15 0.00 -0.23 -0.04 0.93 0.51 1xp3A1 ILE 295 HD13 -0.09 -0.06 -0.05 -0.04 0.88 0.64 1xp3A1 LYS 296 H -0.06 0.23 -0.40 -0.55 8.42 7.64 1xp3A1 LYS 296 HA -0.05 -0.00 0.30 -0.75 4.32 3.81 1xp3A1 LYS 296 HB2 -0.04 0.14 0.07 -0.04 1.87 2.00 1xp3A1 LYS 296 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1xp3A1 LYS 296 HG2 -0.05 -0.11 -0.08 -0.04 1.46 1.18 1xp3A1 LYS 296 HG3 -0.07 0.31 0.06 -0.04 1.46 1.72 1xp3A1 LYS 296 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.56 1xp3A1 LYS 296 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 1xp3A1 LYS 296 HE2 -0.06 -0.14 -0.01 -0.04 2.99 2.74 1xp3A1 LYS 296 HE3 -0.07 -0.05 -0.13 -0.04 2.99 2.71 1xp3A1 ALA 297 H -0.03 0.32 -0.32 -0.55 8.40 7.82 1xp3A1 ALA 297 HA -0.02 0.07 0.83 -0.75 4.34 4.48 1xp3A1 ALA 297 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.39 1xp3A1 GLN 298 H -0.01 0.09 0.03 -0.55 8.47 8.03 1xp3A1 GLN 298 HA -0.00 0.02 0.22 -0.75 4.36 3.84 1xp3A1 GLN 298 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.13 1xp3A1 GLN 298 HB3 -0.02 0.44 0.41 -0.04 2.02 2.81 1xp3A1 GLN 298 HG2 -0.03 0.09 -0.59 -0.04 2.40 1.83 1xp3A1 GLN 298 HG3 -0.02 -0.11 -0.09 -0.04 2.39 2.14 1xp3A1 GLN 298 HE21 -0.13 0.15 0.06 -0.04 6.97 7.01 1xp3A1 GLN 298 HE22 -0.08 -0.12 0.00 -0.04 7.69 7.44