============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 24 0.840 -0.812 25.454 -88.990 -99.200 -91.000 TRP 33 1.040 -7.827 9.373 -82.586 -99.200 -91.000 TRP6 33 1.020 -6.418 7.576 -83.230 -99.200 -91.000 TYR 39 0.840 -12.035 16.743 -78.405 -99.200 -91.000 HIS 43 0.900 -0.656 27.124 -77.419 -99.200 -91.000 TYR 53 0.840 -4.976 32.301 -80.666 -99.200 -91.000 PHE 65 1.000 -4.361 21.646 -88.201 -99.200 -91.000 TYR 79 0.840 -9.623 24.197 -90.801 -99.200 -91.000 TYR 96 0.840 -5.175 0.855 -78.208 -99.200 -91.000 TYR 100 0.840 -15.180 10.348 -74.792 -99.200 -91.000 PHE 102 1.000 -14.850 15.636 -74.086 -99.200 -91.000 PHE 111 1.000 -7.172 18.293 -62.603 -99.200 -91.000 TYR 117 0.840 7.120 17.516 -71.524 -99.200 -91.000 PHE 125 1.000 1.699 16.731 -62.895 -99.200 -91.000 HIS 126 0.900 -3.920 14.168 -55.990 -99.200 -91.000 TYR 133 0.840 -12.060 28.590 -61.018 -99.200 -91.000 PHE 139 1.000 1.589 20.835 -66.759 -99.200 -91.000 TYR 149 0.840 -6.327 10.490 -66.255 -99.200 -91.000 PHE 158 1.000 -10.202 11.913 -71.334 -99.200 -91.000 TYR 160 0.840 -5.187 21.725 -66.804 -99.200 -91.000 HIS 162 0.900 -0.040 23.277 -68.946 -99.200 -91.000 HIS 171 0.900 2.414 24.919 -64.189 -99.200 -91.000 PHE 176 1.000 -10.308 17.814 -72.611 -99.200 -91.000 PHE 180 1.000 -6.818 29.427 -71.251 -99.200 -91.000 TYR 181 0.840 -10.999 24.273 -65.468 -99.200 -91.000 TYR 184 0.840 -6.181 32.638 -64.667 -99.200 -91.000 TYR 197 0.840 -10.119 33.408 -51.027 -99.200 -91.000 TRP 206 1.040 -3.245 17.191 -43.487 -99.200 -91.000 TRP6 206 1.020 -2.735 19.068 -42.104 -99.200 -91.000 TYR 208 0.840 -13.018 14.802 -39.760 -99.200 -91.000 TRP 217 1.040 -0.829 18.616 -32.129 -99.200 -91.000 TRP6 217 1.020 -1.094 20.957 -32.568 -99.200 -91.000 PHE 218 1.000 -5.421 18.422 -34.950 -99.200 -91.000 PHE 229 1.000 -13.793 28.199 -41.139 -99.200 -91.000 TRP 232 1.040 -12.027 34.125 -38.641 -99.200 -91.000 TRP6 232 1.020 -10.565 32.485 -39.498 -99.200 -91.000 PHE 238 1.000 -8.179 29.249 -43.509 -99.200 -91.000 TYR 269 0.840 -5.192 32.976 -40.518 -99.200 -91.000 PHE 272 1.000 0.043 23.949 -38.220 -99.200 -91.000 PHE 283 1.000 -4.199 25.876 -41.306 -99.200 -91.000 TYR 293 0.840 -15.024 7.008 -46.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d23A1 ALA -1 HA 0.03 -0.04 0.20 -0.75 4.34 3.78 3d23A1 ALA -1 HB3 0.04 -0.06 0.02 -0.04 1.41 1.37 3d23A1 SER 0 H 0.02 0.21 0.16 -0.55 8.46 8.31 3d23A1 SER 0 HA 0.04 0.01 0.26 -0.75 4.49 4.04 3d23A1 SER 1 H 0.05 0.13 0.09 -0.55 8.46 8.18 3d23A1 SER 1 HA 0.03 0.30 0.24 -0.75 4.49 4.30 3d23A1 SER 1 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 3d23A1 SER 1 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 3d23A1 GLY 2 H 0.02 0.06 -0.25 -0.55 8.43 7.73 3d23A1 GLY 2 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 3d23A1 GLY 2 HA3 0.01 0.17 0.47 -0.51 4.01 4.15 3d23A1 ILE 3 H 0.04 0.06 -0.36 -0.55 8.25 7.43 3d23A1 ILE 3 HA 0.02 0.18 0.91 -0.75 4.18 4.55 3d23A1 ILE 3 HB 0.07 0.06 -0.10 -0.04 1.89 1.88 3d23A1 ILE 3 HG12 0.06 -0.07 -0.05 -0.04 1.49 1.39 3d23A1 ILE 3 HG13 0.04 0.16 -0.11 -0.04 1.21 1.26 3d23A1 ILE 3 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.73 3d23A1 ILE 3 HD13 0.08 0.02 -0.05 -0.04 0.88 0.88 3d23A1 VAL 4 H -0.00 0.22 0.11 -0.55 8.24 8.01 3d23A1 VAL 4 HA -0.01 0.21 0.75 -0.75 4.13 4.32 3d23A1 VAL 4 HB -0.02 -0.00 0.00 -0.04 2.12 2.07 3d23A1 VAL 4 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 3d23A1 VAL 4 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.63 3d23A1 LYS 5 H -0.07 0.19 0.06 -0.55 8.42 8.05 3d23A1 LYS 5 HA -0.42 0.10 0.72 -0.75 4.32 3.96 3d23A1 LYS 5 HB2 -0.05 0.01 0.23 -0.04 1.87 2.02 3d23A1 LYS 5 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 3d23A1 LYS 5 HG2 -0.09 -0.01 0.04 -0.04 1.46 1.36 3d23A1 LYS 5 HG3 -0.06 0.05 0.04 -0.04 1.46 1.45 3d23A1 LYS 5 HD2 -0.58 0.02 -0.05 -0.04 1.69 1.05 3d23A1 LYS 5 HD3 -0.25 -0.01 -0.22 -0.04 1.68 1.16 3d23A1 LYS 5 HE2 -0.09 -0.03 -0.14 -0.04 2.99 2.69 3d23A1 LYS 5 HE3 -0.09 -0.00 -0.09 -0.04 2.99 2.76 3d23A1 MET 6 H -0.11 0.24 0.03 -0.55 8.47 8.09 3d23A1 MET 6 HA 0.02 0.16 0.80 -0.75 4.52 4.74 3d23A1 MET 6 HB2 0.00 0.01 -0.02 -0.04 2.15 2.10 3d23A1 MET 6 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.96 3d23A1 MET 6 HG2 0.03 0.17 -0.04 -0.04 2.63 2.75 3d23A1 MET 6 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 3d23A1 MET 6 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3d23A1 VAL 7 H 0.04 0.19 0.13 -0.55 8.24 8.06 3d23A1 VAL 7 HA 0.03 0.06 0.61 -0.75 4.13 4.07 3d23A1 VAL 7 HB -0.02 0.05 -0.05 -0.04 2.12 2.07 3d23A1 VAL 7 HG13 0.04 0.04 -0.33 -0.04 0.97 0.67 3d23A1 VAL 7 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 3d23A1 SER 8 H -0.03 0.06 0.08 -0.55 8.46 8.02 3d23A1 SER 8 HA 0.06 0.12 0.66 -0.75 4.49 4.58 3d23A1 SER 8 HB2 0.24 0.08 -0.02 -0.04 3.95 4.22 3d23A1 SER 8 HB3 0.12 0.02 0.10 -0.04 3.93 4.13 3d23A1 PRO 9 HA 0.06 0.07 0.35 -0.51 4.44 4.41 3d23A1 PRO 9 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.19 3d23A1 PRO 9 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 3d23A1 PRO 9 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 3d23A1 PRO 9 HG3 0.04 0.09 0.09 -0.04 2.03 2.20 3d23A1 PRO 9 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 3d23A1 PRO 9 HD3 0.05 0.22 0.22 -0.04 3.65 4.09 3d23A1 THR 10 H 0.06 0.12 0.14 -0.55 8.28 8.05 3d23A1 THR 10 HA 0.11 0.31 0.81 -0.75 4.39 4.86 3d23A1 THR 10 HB 0.09 -0.02 0.09 -0.04 4.32 4.43 3d23A1 THR 10 HG23 0.12 0.02 -0.09 -0.04 1.22 1.23 3d23A1 SER 11 H 0.01 0.11 -0.10 -0.55 8.46 7.94 3d23A1 SER 11 HA -0.01 0.08 0.07 -0.75 4.49 3.87 3d23A1 SER 11 HB2 -0.00 0.07 0.08 -0.04 3.95 4.05 3d23A1 SER 11 HB3 0.01 -0.05 0.09 -0.04 3.93 3.95 3d23A1 LYS 12 H -0.05 0.07 -0.29 -0.55 8.42 7.59 3d23A1 LYS 12 HA -0.02 0.19 0.58 -0.75 4.32 4.31 3d23A1 LYS 12 HB2 -0.11 -0.02 -0.06 -0.04 1.87 1.64 3d23A1 LYS 12 HB3 -0.05 0.08 0.08 -0.04 1.79 1.86 3d23A1 LYS 12 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 3d23A1 LYS 12 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.27 3d23A1 LYS 12 HD2 -0.03 0.05 0.04 -0.04 1.69 1.72 3d23A1 LYS 12 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 3d23A1 LYS 12 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.82 3d23A1 LYS 12 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 3d23A1 ILE 13 H -0.10 0.34 -0.20 -0.55 8.25 7.75 3d23A1 ILE 13 HA -0.03 0.19 0.60 -0.75 4.18 4.19 3d23A1 ILE 13 HB -0.15 0.05 0.04 -0.04 1.89 1.79 3d23A1 ILE 13 HG12 -0.41 -0.13 -0.17 -0.04 1.49 0.74 3d23A1 ILE 13 HG13 -1.39 -0.00 -0.10 -0.04 1.21 -0.33 3d23A1 ILE 13 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 3d23A1 ILE 13 HD13 -0.72 0.02 -0.21 -0.04 0.88 -0.07 3d23A1 GLU 14 H -0.04 0.29 0.07 -0.55 8.60 8.37 3d23A1 GLU 14 HA 0.01 0.01 0.35 -0.75 4.29 3.91 3d23A1 GLU 14 HB2 -0.04 0.07 0.07 -0.04 2.09 2.15 3d23A1 GLU 14 HB3 -0.01 0.03 0.03 -0.04 1.99 1.99 3d23A1 GLU 14 HG2 0.03 -0.03 0.00 -0.04 2.34 2.31 3d23A1 GLU 14 HG3 0.01 0.12 0.03 -0.04 2.34 2.45 3d23A1 PRO 15 HA -0.12 0.13 0.45 -0.51 4.44 4.39 3d23A1 PRO 15 HB2 -0.59 -0.01 0.00 -0.04 2.28 1.64 3d23A1 PRO 15 HB3 -0.69 -0.04 0.07 -0.04 2.02 1.33 3d23A1 PRO 15 HG2 -0.22 0.12 -0.07 -0.04 2.03 1.82 3d23A1 PRO 15 HG3 -0.37 -0.01 0.03 -0.04 2.03 1.64 3d23A1 PRO 15 HD2 -0.09 0.04 -0.68 -0.04 3.68 2.91 3d23A1 PRO 15 HD3 -0.11 0.08 0.02 -0.04 3.65 3.59 3d23A1 CYS 16 H -0.03 0.61 -0.56 -0.55 8.50 7.97 3d23A1 CYS 16 HA 0.02 0.14 0.86 -0.75 4.58 4.83 3d23A1 CYS 16 HB2 -0.02 0.02 0.11 -0.04 2.97 3.05 3d23A1 CYS 16 HB3 -0.07 -0.01 0.19 -0.04 2.97 3.03 3d23A1 ILE 17 H 0.04 0.49 -0.02 -0.55 8.25 8.21 3d23A1 ILE 17 HA 0.07 0.18 0.80 -0.75 4.18 4.47 3d23A1 ILE 17 HB 0.05 0.12 0.17 -0.04 1.89 2.19 3d23A1 ILE 17 HG12 0.04 0.14 0.13 -0.04 1.49 1.76 3d23A1 ILE 17 HG13 0.06 -0.13 -0.03 -0.04 1.21 1.07 3d23A1 ILE 17 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.74 3d23A1 ILE 17 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 3d23A1 VAL 18 H 0.07 0.58 0.40 -0.55 8.24 8.75 3d23A1 VAL 18 HA 0.06 0.24 0.98 -0.75 4.13 4.65 3d23A1 VAL 18 HB -0.04 0.08 -0.06 -0.04 2.12 2.06 3d23A1 VAL 18 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 3d23A1 VAL 18 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.63 3d23A1 SER 19 H 0.01 0.51 0.31 -0.55 8.46 8.75 3d23A1 SER 19 HA 0.03 0.20 1.05 -0.75 4.49 5.01 3d23A1 SER 19 HB2 0.03 0.01 -0.04 -0.04 3.95 3.91 3d23A1 SER 19 HB3 0.04 0.06 -0.44 -0.04 3.93 3.55 3d23A1 VAL 20 H 0.02 0.66 0.24 -0.55 8.24 8.61 3d23A1 VAL 20 HA 0.02 0.26 0.98 -0.75 4.13 4.64 3d23A1 VAL 20 HB 0.01 -0.05 -0.11 -0.04 2.12 1.93 3d23A1 VAL 20 HG13 0.03 0.00 -0.22 -0.04 0.97 0.75 3d23A1 VAL 20 HG23 -0.05 -0.00 -0.38 -0.04 0.95 0.48 3d23A1 THR 21 H 0.11 0.53 0.27 -0.55 8.28 8.65 3d23A1 THR 21 HA 0.09 0.34 1.15 -0.75 4.39 5.21 3d23A1 THR 21 HB 0.04 0.01 0.15 -0.04 4.32 4.48 3d23A1 THR 21 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.94 3d23A1 TYR 22 H 0.13 0.71 0.26 -0.55 8.29 8.85 3d23A1 TYR 22 HA -0.13 0.25 0.75 -0.75 4.56 4.67 3d23A1 TYR 22 HB2 -0.01 -0.05 -0.21 -0.04 3.06 2.74 3d23A1 TYR 22 HB3 -0.01 0.22 0.03 -0.04 2.98 3.18 3d23A1 TYR 22 HD2 -0.65 0.07 -0.19 -0.04 7.15 6.34 3d23A1 TYR 22 HE2 -0.37 -0.02 -0.07 -0.04 6.85 6.35 3d23A1 GLY 23 H -0.54 0.21 0.13 -0.55 8.43 7.68 3d23A1 GLY 23 HA2 -0.26 0.01 0.36 -0.51 4.01 3.61 3d23A1 GLY 23 HA3 -0.18 0.05 0.53 -0.51 4.01 3.90 3d23A1 SER 24 H -0.02 0.15 0.23 -0.55 8.46 8.28 3d23A1 SER 24 HA -0.01 0.20 0.82 -0.75 4.49 4.74 3d23A1 SER 24 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 3d23A1 SER 24 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 3d23A1 MET 25 H 0.04 0.50 -0.30 -0.55 8.47 8.16 3d23A1 MET 25 HA 0.06 0.07 0.79 -0.75 4.52 4.69 3d23A1 MET 25 HB2 0.09 0.00 0.13 -0.04 2.15 2.33 3d23A1 MET 25 HB3 0.12 0.08 0.17 -0.04 2.03 2.35 3d23A1 MET 25 HG2 0.08 -0.06 0.04 -0.04 2.63 2.65 3d23A1 MET 25 HG3 0.10 0.03 -0.01 -0.04 2.56 2.63 3d23A1 MET 25 HE3 0.23 -0.01 -0.06 -0.04 2.10 2.22 3d23A1 THR 26 H 0.07 0.17 0.25 -0.55 8.28 8.22 3d23A1 THR 26 HA 0.07 0.38 1.06 -0.75 4.39 5.14 3d23A1 THR 26 HB 0.06 -0.08 0.11 -0.04 4.32 4.37 3d23A1 THR 26 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 3d23A1 LEU 27 H 0.05 0.65 0.33 -0.55 8.37 8.85 3d23A1 LEU 27 HA 0.05 0.09 0.55 -0.75 4.35 4.29 3d23A1 LEU 27 HB2 0.00 0.10 0.20 -0.04 1.64 1.90 3d23A1 LEU 27 HB3 0.06 -0.04 0.10 -0.04 1.64 1.72 3d23A1 LEU 27 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 3d23A1 LEU 27 HD13 -0.04 0.03 -0.19 -0.04 0.93 0.70 3d23A1 LEU 27 HD23 -0.15 -0.03 -0.15 -0.04 0.89 0.53 3d23A1 ASN 28 H -0.00 0.60 0.31 -0.55 8.53 8.89 3d23A1 ASN 28 HA 0.02 0.22 1.02 -0.75 4.76 5.27 3d23A1 ASN 28 HB2 0.01 -0.05 -0.15 -0.04 2.88 2.65 3d23A1 ASN 28 HB3 0.03 0.09 -0.03 -0.04 2.79 2.84 3d23A1 ASN 28 HD21 -0.09 0.27 0.04 -0.04 7.03 7.22 3d23A1 ASN 28 HD22 -0.03 0.28 -0.20 -0.04 7.74 7.75 3d23A1 GLY 29 H 0.03 0.68 0.37 -0.55 8.43 8.95 3d23A1 GLY 29 HA2 0.01 0.28 1.08 -0.51 4.01 4.87 3d23A1 GLY 29 HA3 0.00 -0.05 0.20 -0.51 4.01 3.65 3d23A1 LEU 30 H 0.10 0.54 0.36 -0.55 8.37 8.82 3d23A1 LEU 30 HA 0.05 0.34 1.02 -0.75 4.35 5.01 3d23A1 LEU 30 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 3d23A1 LEU 30 HB3 0.06 -0.08 0.19 -0.04 1.64 1.76 3d23A1 LEU 30 HG -0.31 0.04 -0.32 -0.04 1.64 1.00 3d23A1 LEU 30 HD13 -0.28 0.02 -0.06 -0.04 0.93 0.56 3d23A1 LEU 30 HD23 -1.15 -0.03 -0.07 -0.04 0.89 -0.40 3d23A1 TRP 31 H 0.19 1.01 0.33 -0.55 7.97 8.95 3d23A1 TRP 31 HA -0.01 0.36 1.00 -0.75 4.62 5.22 3d23A1 TRP 31 HB2 -0.02 -0.09 -0.08 -0.04 3.23 3.01 3d23A1 TRP 31 HB3 -0.01 0.07 0.12 -0.04 3.23 3.37 3d23A1 TRP 31 HD1 -0.02 0.11 -0.25 -0.04 7.22 7.02 3d23A1 TRP 31 HE1 0.00 0.35 0.08 -0.04 10.20 10.59 3d23A1 TRP 31 HE3 0.02 0.10 -0.09 -0.04 7.59 7.58 3d23A1 TRP 31 HZ2 0.02 -0.06 -0.57 -0.04 7.44 6.79 3d23A1 TRP 31 HZ3 0.06 0.00 -0.05 -0.04 7.13 7.10 3d23A1 TRP 31 HH2 0.05 -0.03 -0.12 -0.04 7.19 7.04 3d23A1 LEU 32 H 0.23 0.84 0.33 -0.55 8.37 9.22 3d23A1 LEU 32 HA -0.23 0.12 0.89 -0.75 4.35 4.38 3d23A1 LEU 32 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.58 3d23A1 LEU 32 HB3 -0.52 -0.04 -0.02 -0.04 1.64 1.02 3d23A1 LEU 32 HG -0.37 -0.01 -0.43 -0.04 1.64 0.78 3d23A1 LEU 32 HD13 -1.18 -0.02 -0.10 -0.04 0.93 -0.42 3d23A1 LEU 32 HD23 -0.43 0.06 0.01 -0.04 0.89 0.49 3d23A1 ASP 33 H -0.09 0.17 0.18 -0.55 8.40 8.12 3d23A1 ASP 33 HA -0.04 0.06 0.39 -0.75 4.63 4.29 3d23A1 ASP 33 HB2 0.13 0.10 0.22 -0.04 2.71 3.12 3d23A1 ASP 33 HB3 0.07 -0.02 0.24 -0.04 2.70 2.95 3d23A1 ASP 34 H 0.12 0.10 0.19 -0.55 8.40 8.26 3d23A1 ASP 34 HA 0.39 0.42 0.76 -0.75 4.63 5.45 3d23A1 ASP 34 HB2 0.12 0.16 0.05 -0.04 2.71 3.00 3d23A1 ASP 34 HB3 0.12 -0.08 -0.17 -0.04 2.70 2.54 3d23A1 LYS 35 H 0.20 0.63 -0.06 -0.55 8.42 8.63 3d23A1 LYS 35 HA -0.05 0.21 1.00 -0.75 4.32 4.72 3d23A1 LYS 35 HB2 0.15 0.05 0.08 -0.04 1.87 2.11 3d23A1 LYS 35 HB3 -0.50 -0.00 -0.05 -0.04 1.79 1.19 3d23A1 LYS 35 HG2 0.11 -0.13 -0.09 -0.04 1.46 1.32 3d23A1 LYS 35 HG3 0.15 -0.02 -0.05 -0.04 1.46 1.49 3d23A1 LYS 35 HD2 -0.11 0.01 -0.13 -0.04 1.69 1.42 3d23A1 LYS 35 HD3 -0.02 0.14 -0.19 -0.04 1.68 1.56 3d23A1 LYS 35 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.85 3d23A1 LYS 35 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.92 3d23A1 VAL 36 H -0.19 0.67 0.24 -0.55 8.24 8.40 3d23A1 VAL 36 HA 0.07 0.50 0.82 -0.75 4.13 4.76 3d23A1 VAL 36 HB 0.02 0.03 -0.10 -0.04 2.12 2.03 3d23A1 VAL 36 HG13 -0.22 0.00 -0.18 -0.04 0.97 0.53 3d23A1 VAL 36 HG23 -0.09 -0.03 -0.28 -0.04 0.95 0.51 3d23A1 TYR 37 H 0.21 0.62 0.30 -0.55 8.29 8.87 3d23A1 TYR 37 HA -0.07 0.34 1.00 -0.75 4.56 5.08 3d23A1 TYR 37 HB2 0.07 -0.04 0.13 -0.04 3.06 3.18 3d23A1 TYR 37 HB3 -0.02 -0.01 0.04 -0.04 2.98 2.94 3d23A1 TYR 37 HD2 -0.04 0.18 -0.02 -0.04 7.15 7.23 3d23A1 TYR 37 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 3d23A1 CYS 38 H -0.06 0.56 0.36 -0.55 8.50 8.81 3d23A1 CYS 38 HA -0.07 0.14 0.62 -0.75 4.58 4.52 3d23A1 CYS 38 HB2 -0.08 0.17 0.09 -0.04 2.97 3.11 3d23A1 CYS 38 HB3 -0.06 -0.02 -0.36 -0.04 2.97 2.48 3d23A1 PRO 39 HA -0.25 0.16 0.57 -0.51 4.44 4.42 3d23A1 PRO 39 HB2 -0.82 -0.05 -0.04 -0.04 2.28 1.32 3d23A1 PRO 39 HB3 -0.34 0.02 0.14 -0.04 2.02 1.80 3d23A1 PRO 39 HG2 -0.21 0.02 -0.02 -0.04 2.03 1.77 3d23A1 PRO 39 HG3 -0.22 0.03 0.05 -0.04 2.03 1.85 3d23A1 PRO 39 HD2 -0.17 0.16 0.14 -0.04 3.68 3.78 3d23A1 PRO 39 HD3 -0.14 0.22 0.27 -0.04 3.65 3.97 3d23A1 ARG 40 H -0.22 0.68 0.28 -0.55 8.46 8.65 3d23A1 ARG 40 HA -0.15 0.16 0.48 -0.75 4.34 4.08 3d23A1 ARG 40 HB2 -0.17 0.01 -0.11 -0.04 1.90 1.60 3d23A1 ARG 40 HB3 -0.21 0.02 -0.42 -0.04 1.80 1.15 3d23A1 ARG 40 HG2 -0.49 -0.05 -0.00 -0.04 1.67 1.09 3d23A1 ARG 40 HG3 -0.70 -0.04 -0.30 -0.04 1.67 0.58 3d23A1 ARG 40 HD2 -0.40 -0.03 -0.08 -0.04 3.22 2.67 3d23A1 ARG 40 HD3 -0.30 0.03 -0.04 -0.04 3.22 2.87 3d23A1 HIS 41 H -0.14 0.12 -0.08 -0.55 8.41 7.76 3d23A1 HIS 41 HA 0.33 0.06 0.31 -0.75 4.63 4.58 3d23A1 HIS 41 HB2 0.14 0.03 0.12 -0.04 3.26 3.50 3d23A1 HIS 41 HB3 0.24 0.03 0.09 -0.04 3.20 3.51 3d23A1 HIS 41 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 3d23A1 HIS 41 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 3d23A1 VAL 42 H -0.17 0.20 -1.05 -0.55 8.24 6.67 3d23A1 VAL 42 HA 0.05 0.06 0.46 -0.75 4.13 3.95 3d23A1 VAL 42 HB -0.07 0.02 -0.09 -0.04 2.12 1.93 3d23A1 VAL 42 HG13 0.03 0.00 -0.23 -0.04 0.97 0.73 3d23A1 VAL 42 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.85 3d23A1 ILE 43 H -0.02 0.55 -0.22 -0.55 8.25 8.00 3d23A1 ILE 43 HA -0.49 0.20 0.54 -0.75 4.18 3.68 3d23A1 ILE 43 HB -0.47 0.00 0.02 -0.04 1.89 1.40 3d23A1 ILE 43 HG12 0.02 0.30 -0.03 -0.04 1.49 1.74 3d23A1 ILE 43 HG13 0.05 -0.07 -0.35 -0.04 1.21 0.80 3d23A1 ILE 43 HG23 -0.54 -0.00 -0.13 -0.04 0.93 0.21 3d23A1 ILE 43 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.59 3d23A1 CYS 44 H 0.10 0.30 -0.59 -0.55 8.50 7.76 3d23A1 CYS 44 HA 0.02 0.05 0.65 -0.75 4.58 4.54 3d23A1 CYS 44 HB2 0.13 0.29 0.07 -0.04 2.97 3.42 3d23A1 CYS 44 HB3 0.05 -0.08 -0.08 -0.04 2.97 2.82 3d23A1 SER 45 H 0.02 0.37 0.04 -0.55 8.46 8.34 3d23A1 SER 45 HA 0.04 0.16 0.00 -0.75 4.49 3.94 3d23A1 SER 45 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 3d23A1 SER 45 HB3 0.04 0.05 -0.04 -0.04 3.93 3.95 3d23A1 MET 49 HA -0.07 -0.04 0.09 -0.75 4.52 3.76 3d23A1 MET 49 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 3d23A1 MET 49 HB3 -0.02 -0.03 0.33 -0.04 2.03 2.28 3d23A1 MET 49 HG2 -0.02 0.02 0.28 -0.04 2.63 2.86 3d23A1 MET 49 HG3 -0.01 0.02 0.06 -0.04 2.56 2.59 3d23A1 MET 49 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3d23A1 ASN 50 H -0.03 0.05 0.12 -0.55 8.53 8.12 3d23A1 ASN 50 HA -0.03 -0.09 -0.46 -0.75 4.76 3.43 3d23A1 ASN 50 HB2 -0.02 0.38 0.28 -0.04 2.88 3.48 3d23A1 ASN 50 HB3 -0.02 0.03 0.39 -0.04 2.79 3.15 3d23A1 ASN 50 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 3d23A1 ASN 50 HD22 -0.01 0.12 0.13 -0.04 7.74 7.93 3d23A1 GLU 51 H -0.05 0.19 0.07 -0.55 8.60 8.26 3d23A1 GLU 51 HA -0.05 0.18 0.17 -0.75 4.29 3.84 3d23A1 GLU 51 HB2 -0.03 0.06 -0.05 -0.04 2.09 2.04 3d23A1 GLU 51 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.03 3d23A1 GLU 51 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.21 3d23A1 GLU 51 HG3 -0.04 0.06 -0.16 -0.04 2.34 2.17 3d23A1 PRO 52 HA -0.23 0.05 0.35 -0.51 4.44 4.10 3d23A1 PRO 52 HB2 -1.59 -0.04 -0.09 -0.04 2.28 0.51 3d23A1 PRO 52 HB3 -0.62 0.06 -0.06 -0.04 2.02 1.36 3d23A1 PRO 52 HG2 -0.20 0.12 0.04 -0.04 2.03 1.94 3d23A1 PRO 52 HG3 -0.18 0.06 -0.00 -0.04 2.03 1.87 3d23A1 PRO 52 HD2 -0.08 0.15 0.06 -0.04 3.68 3.77 3d23A1 PRO 52 HD3 -0.08 0.01 -0.25 -0.04 3.65 3.29 3d23A1 ASP 53 H -0.17 0.23 0.13 -0.55 8.40 8.04 3d23A1 ASP 53 HA -0.04 0.11 0.73 -0.75 4.63 4.67 3d23A1 ASP 53 HB2 -0.04 0.12 0.12 -0.04 2.71 2.86 3d23A1 ASP 53 HB3 -0.06 0.04 0.23 -0.04 2.70 2.87 3d23A1 TYR 54 H 0.10 0.28 -0.02 -0.55 8.29 8.10 3d23A1 TYR 54 HA -0.01 0.13 0.20 -0.75 4.56 4.13 3d23A1 TYR 54 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 3d23A1 TYR 54 HB3 -0.00 0.05 -0.05 -0.04 2.98 2.93 3d23A1 TYR 54 HD2 -0.00 0.03 -0.11 -0.04 7.15 7.03 3d23A1 TYR 54 HE2 0.04 0.05 -0.11 -0.04 6.85 6.79 3d23A1 SER 55 H 0.09 0.08 -0.10 -0.55 8.46 7.98 3d23A1 SER 55 HA 0.07 0.13 0.41 -0.75 4.49 4.35 3d23A1 SER 55 HB2 0.03 0.06 -0.00 -0.04 3.95 4.00 3d23A1 SER 55 HB3 0.05 0.06 0.08 -0.04 3.93 4.07 3d23A1 ALA 56 H 0.02 0.05 -0.21 -0.55 8.40 7.72 3d23A1 ALA 56 HA 0.01 0.07 0.48 -0.75 4.34 4.15 3d23A1 ALA 56 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 3d23A1 LEU 57 H 0.00 0.28 -0.24 -0.55 8.37 7.87 3d23A1 LEU 57 HA -0.01 0.05 0.48 -0.75 4.35 4.11 3d23A1 LEU 57 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 3d23A1 LEU 57 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 3d23A1 LEU 57 HG -0.02 0.26 0.01 -0.04 1.64 1.85 3d23A1 LEU 57 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3d23A1 LEU 57 HD23 -0.18 -0.04 -0.21 -0.04 0.89 0.41 3d23A1 LEU 58 H 0.04 0.62 -0.10 -0.55 8.37 8.38 3d23A1 LEU 58 HA -0.03 -0.00 0.34 -0.75 4.35 3.90 3d23A1 LEU 58 HB2 0.06 0.07 0.22 -0.04 1.64 1.95 3d23A1 LEU 58 HB3 0.07 0.03 -0.03 -0.04 1.64 1.67 3d23A1 LEU 58 HG 0.06 -0.03 -0.02 -0.04 1.64 1.61 3d23A1 LEU 58 HD13 0.10 -0.04 -0.01 -0.04 0.93 0.95 3d23A1 LEU 58 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.94 3d23A1 CYS 59 H 0.03 0.30 -0.24 -0.55 8.50 8.04 3d23A1 CYS 59 HA 0.06 0.01 0.43 -0.75 4.58 4.33 3d23A1 CYS 59 HB2 0.02 0.21 0.12 -0.04 2.97 3.28 3d23A1 CYS 59 HB3 0.03 -0.05 0.01 -0.04 2.97 2.91 3d23A1 ARG 60 H 0.01 0.38 -0.24 -0.55 8.46 8.05 3d23A1 ARG 60 HA 0.01 0.03 0.58 -0.75 4.34 4.21 3d23A1 ARG 60 HB2 0.04 0.07 0.03 -0.04 1.90 1.99 3d23A1 ARG 60 HB3 0.01 -0.09 0.11 -0.04 1.80 1.79 3d23A1 ARG 60 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 3d23A1 ARG 60 HG3 0.01 0.26 0.15 -0.04 1.67 2.05 3d23A1 ARG 60 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3d23A1 ARG 60 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 3d23A1 VAL 61 H -0.04 0.36 -0.34 -0.55 8.24 7.67 3d23A1 VAL 61 HA -0.01 -0.02 0.61 -0.75 4.13 3.95 3d23A1 VAL 61 HB -0.26 0.35 0.22 -0.04 2.12 2.39 3d23A1 VAL 61 HG13 -0.80 -0.04 -0.22 -0.04 0.97 -0.13 3d23A1 VAL 61 HG23 -0.39 -0.00 -0.03 -0.04 0.95 0.48 3d23A1 THR 62 H -0.06 0.14 0.21 -0.55 8.28 8.02 3d23A1 THR 62 HA 0.10 0.25 0.68 -0.75 4.39 4.66 3d23A1 THR 62 HB 0.05 0.03 0.15 -0.04 4.32 4.51 3d23A1 THR 62 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 3d23A1 LEU 63 H 0.11 0.14 0.13 -0.55 8.37 8.20 3d23A1 LEU 63 HA 0.28 0.13 0.11 -0.75 4.35 4.11 3d23A1 LEU 63 HB2 0.15 -0.02 0.15 -0.04 1.64 1.89 3d23A1 LEU 63 HB3 0.10 0.00 0.11 -0.04 1.64 1.81 3d23A1 LEU 63 HG 0.12 0.16 -0.09 -0.04 1.64 1.79 3d23A1 LEU 63 HD13 0.28 0.00 -0.21 -0.04 0.93 0.96 3d23A1 LEU 63 HD23 0.07 0.02 0.01 -0.04 0.89 0.94 3d23A1 GLY 64 H 0.04 0.08 0.06 -0.55 8.43 8.06 3d23A1 GLY 64 HA2 0.05 0.20 0.57 -0.51 4.01 4.32 3d23A1 GLY 64 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 3d23A1 ASP 65 H -0.05 0.11 -0.85 -0.55 8.40 7.06 3d23A1 ASP 65 HA -0.21 0.05 0.57 -0.75 4.63 4.28 3d23A1 ASP 65 HB2 -0.26 0.42 0.08 -0.04 2.71 2.91 3d23A1 ASP 65 HB3 -0.48 -0.03 0.04 -0.04 2.70 2.18 3d23A1 PHE 66 H 0.11 0.29 -0.16 -0.55 8.34 8.03 3d23A1 PHE 66 HA 0.06 0.36 1.00 -0.75 4.62 5.29 3d23A1 PHE 66 HB2 0.01 0.01 0.13 -0.04 3.15 3.26 3d23A1 PHE 66 HB3 -0.00 -0.03 -0.11 -0.04 3.06 2.88 3d23A1 PHE 66 HD2 0.04 0.09 -0.07 -0.04 7.28 7.30 3d23A1 PHE 66 HE2 -0.26 -0.02 -0.17 -0.04 7.38 6.89 3d23A1 PHE 66 HZ -0.32 -0.03 -0.13 -0.04 7.32 6.79 3d23A1 THR 67 H 0.11 0.55 0.25 -0.55 8.28 8.64 3d23A1 THR 67 HA 0.03 0.14 0.82 -0.75 4.39 4.63 3d23A1 THR 67 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 3d23A1 THR 67 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 3d23A1 ILE 68 H -0.03 0.31 0.08 -0.55 8.25 8.06 3d23A1 ILE 68 HA -0.04 0.42 1.09 -0.75 4.18 4.89 3d23A1 ILE 68 HB -0.16 0.01 0.13 -0.04 1.89 1.82 3d23A1 ILE 68 HG12 -0.10 0.03 -0.13 -0.04 1.49 1.25 3d23A1 ILE 68 HG13 -0.02 -0.08 -0.45 -0.04 1.21 0.61 3d23A1 ILE 68 HG23 -0.24 0.00 -0.23 -0.04 0.93 0.42 3d23A1 ILE 68 HD13 -0.20 -0.01 -0.19 -0.04 0.88 0.44 3d23A1 MET 69 H -0.04 0.45 0.20 -0.55 8.47 8.54 3d23A1 MET 69 HA -0.06 0.26 0.91 -0.75 4.52 4.88 3d23A1 MET 69 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 3d23A1 MET 69 HB3 -0.00 0.24 -0.21 -0.04 2.03 2.01 3d23A1 MET 69 HG2 -0.01 -0.04 -0.22 -0.04 2.63 2.32 3d23A1 MET 69 HG3 0.00 0.01 -0.12 -0.04 2.56 2.41 3d23A1 MET 69 HE3 0.00 0.01 -0.36 -0.04 2.10 1.71 3d23A1 SER 70 H -0.06 0.86 0.16 -0.55 8.46 8.87 3d23A1 SER 70 HA 0.07 0.21 0.88 -0.75 4.49 4.89 3d23A1 SER 70 HB2 0.03 0.02 -0.03 -0.04 3.95 3.93 3d23A1 SER 70 HB3 0.05 -0.04 0.13 -0.04 3.93 4.03 3d23A1 GLY 71 H 0.05 0.28 0.04 -0.55 8.43 8.25 3d23A1 GLY 71 HA2 0.04 0.08 0.30 -0.51 4.01 3.92 3d23A1 GLY 71 HA3 0.05 -0.01 0.58 -0.51 4.01 4.12 3d23A1 ARG 72 H 0.04 0.11 0.21 -0.55 8.46 8.27 3d23A1 ARG 72 HA 0.02 0.17 0.61 -0.75 4.34 4.39 3d23A1 ARG 72 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 3d23A1 ARG 72 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 3d23A1 ARG 72 HG2 0.03 -0.02 0.01 -0.04 1.67 1.66 3d23A1 ARG 72 HG3 0.04 0.05 -0.16 -0.04 1.67 1.56 3d23A1 ARG 72 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 3d23A1 ARG 72 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 3d23A1 MET 73 H 0.03 0.54 -0.12 -0.55 8.47 8.38 3d23A1 MET 73 HA 0.01 0.05 0.62 -0.75 4.52 4.46 3d23A1 MET 73 HB2 0.06 -0.06 0.06 -0.04 2.15 2.18 3d23A1 MET 73 HB3 0.06 0.13 0.17 -0.04 2.03 2.35 3d23A1 MET 73 HG2 -0.02 0.02 -0.40 -0.04 2.63 2.20 3d23A1 MET 73 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 3d23A1 MET 73 HE3 0.31 -0.00 -0.05 -0.04 2.10 2.32 3d23A1 SER 74 H -0.02 0.13 0.18 -0.55 8.46 8.21 3d23A1 SER 74 HA -0.06 0.24 0.61 -0.75 4.49 4.53 3d23A1 SER 74 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 3d23A1 SER 74 HB3 -0.02 -0.06 0.17 -0.04 3.93 3.98 3d23A1 LEU 75 H -0.16 0.89 0.39 -0.55 8.37 8.94 3d23A1 LEU 75 HA -0.16 0.06 0.79 -0.75 4.35 4.28 3d23A1 LEU 75 HB2 -0.34 -0.00 -0.02 -0.04 1.64 1.24 3d23A1 LEU 75 HB3 -0.39 -0.08 -0.06 -0.04 1.64 1.07 3d23A1 LEU 75 HG -0.48 0.11 -0.12 -0.04 1.64 1.11 3d23A1 LEU 75 HD13 -1.77 0.00 -0.17 -0.04 0.93 -1.05 3d23A1 LEU 75 HD23 -0.45 -0.01 -0.24 -0.04 0.89 0.15 3d23A1 THR 76 H -0.08 0.07 0.17 -0.55 8.28 7.89 3d23A1 THR 76 HA -0.03 0.24 0.81 -0.75 4.39 4.66 3d23A1 THR 76 HB -0.00 0.09 0.02 -0.04 4.32 4.38 3d23A1 THR 76 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 3d23A1 VAL 77 H 0.01 0.25 0.19 -0.55 8.24 8.13 3d23A1 VAL 77 HA -0.05 0.18 0.91 -0.75 4.13 4.42 3d23A1 VAL 77 HB -0.10 0.04 -0.06 -0.04 2.12 1.96 3d23A1 VAL 77 HG13 0.03 0.02 0.01 -0.04 0.97 0.99 3d23A1 VAL 77 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.79 3d23A1 VAL 78 H -0.02 0.69 0.36 -0.55 8.24 8.72 3d23A1 VAL 78 HA 0.02 0.10 0.67 -0.75 4.13 4.16 3d23A1 VAL 78 HB -0.01 0.05 -0.19 -0.04 2.12 1.93 3d23A1 VAL 78 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3d23A1 VAL 78 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.74 3d23A1 SER 79 H -0.02 0.31 0.26 -0.55 8.46 8.46 3d23A1 SER 79 HA -0.05 0.08 0.29 -0.75 4.49 4.06 3d23A1 SER 79 HB2 -0.14 0.03 0.11 -0.04 3.95 3.90 3d23A1 SER 79 HB3 -0.06 0.15 -0.07 -0.04 3.93 3.91 3d23A1 TYR 80 H -0.42 0.22 0.14 -0.55 8.29 7.68 3d23A1 TYR 80 HA -0.12 0.29 1.11 -0.75 4.56 5.08 3d23A1 TYR 80 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.95 3d23A1 TYR 80 HB3 -0.04 0.01 -0.09 -0.04 2.98 2.82 3d23A1 TYR 80 HD2 0.09 -0.04 -0.22 -0.04 7.15 6.94 3d23A1 TYR 80 HE2 0.06 -0.05 -0.12 -0.04 6.85 6.71 3d23A1 GLN 81 H -0.01 0.59 0.29 -0.55 8.47 8.78 3d23A1 GLN 81 HA 0.05 0.12 0.31 -0.75 4.36 4.09 3d23A1 GLN 81 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 3d23A1 GLN 81 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 3d23A1 GLN 81 HG2 -0.05 0.07 0.09 -0.04 2.40 2.47 3d23A1 GLN 81 HG3 -0.03 0.00 -0.21 -0.04 2.39 2.11 3d23A1 GLN 81 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.79 3d23A1 GLN 81 HE22 -0.06 0.05 -0.10 -0.04 7.69 7.53 3d23A1 MET 82 H 0.04 0.15 0.12 -0.55 8.47 8.23 3d23A1 MET 82 HA -0.03 0.23 0.90 -0.75 4.52 4.87 3d23A1 MET 82 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 3d23A1 MET 82 HB3 0.01 -0.05 0.12 -0.04 2.03 2.06 3d23A1 MET 82 HG2 -0.05 0.04 -0.21 -0.04 2.63 2.37 3d23A1 MET 82 HG3 -0.09 0.06 -0.09 -0.04 2.56 2.41 3d23A1 MET 82 HE3 0.03 0.02 -0.09 -0.04 2.10 2.01 3d23A1 GLN 83 H -0.06 0.69 0.12 -0.55 8.47 8.67 3d23A1 GLN 83 HA -0.03 0.08 0.75 -0.75 4.36 4.41 3d23A1 GLN 83 HB2 -0.01 0.01 -0.16 -0.04 2.15 1.95 3d23A1 GLN 83 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.89 3d23A1 GLN 83 HG2 -0.04 0.21 -0.20 -0.04 2.40 2.34 3d23A1 GLN 83 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.27 3d23A1 GLN 83 HE21 0.04 -0.04 0.00 -0.04 6.97 6.94 3d23A1 GLN 83 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 3d23A1 GLY 84 H -0.04 0.11 0.05 -0.55 8.43 8.00 3d23A1 GLY 84 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.79 3d23A1 GLY 84 HA3 -0.06 0.15 0.58 -0.51 4.01 4.16 3d23A1 CYS 85 H -0.10 0.90 0.45 -0.55 8.50 9.20 3d23A1 CYS 85 HA -0.18 0.19 0.91 -0.75 4.58 4.75 3d23A1 CYS 85 HB2 -0.08 0.03 0.11 -0.04 2.97 2.99 3d23A1 CYS 85 HB3 0.03 -0.10 0.23 -0.04 2.97 3.08 3d23A1 GLN 86 H -0.14 0.51 -0.07 -0.55 8.47 8.22 3d23A1 GLN 86 HA -0.18 0.09 1.04 -0.75 4.36 4.55 3d23A1 GLN 86 HB2 -0.13 0.11 0.02 -0.04 2.15 2.11 3d23A1 GLN 86 HB3 -0.23 -0.14 -0.10 -0.04 2.02 1.52 3d23A1 GLN 86 HG2 -0.09 0.25 -0.05 -0.04 2.40 2.47 3d23A1 GLN 86 HG3 -0.04 0.03 -0.55 -0.04 2.39 1.78 3d23A1 GLN 86 HE21 -0.01 0.39 -0.27 -0.04 6.97 7.04 3d23A1 GLN 86 HE22 0.05 -0.02 -0.29 -0.04 7.69 7.38 3d23A1 LEU 87 H -0.13 0.76 0.22 -0.55 8.37 8.67 3d23A1 LEU 87 HA -0.09 0.22 0.96 -0.75 4.35 4.69 3d23A1 LEU 87 HB2 -0.17 0.01 -0.03 -0.04 1.64 1.41 3d23A1 LEU 87 HB3 -0.18 0.01 -0.12 -0.04 1.64 1.31 3d23A1 LEU 87 HG -0.11 -0.13 -0.22 -0.04 1.64 1.14 3d23A1 LEU 87 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.71 3d23A1 LEU 87 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.69 3d23A1 VAL 88 H -0.10 0.60 0.24 -0.55 8.24 8.43 3d23A1 VAL 88 HA -0.35 0.26 0.84 -0.75 4.13 4.12 3d23A1 VAL 88 HB -0.12 -0.06 0.13 -0.04 2.12 2.03 3d23A1 VAL 88 HG13 -0.45 -0.00 -0.14 -0.04 0.97 0.33 3d23A1 VAL 88 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.76 3d23A1 LEU 89 H -0.29 0.88 0.22 -0.55 8.37 8.63 3d23A1 LEU 89 HA -0.16 0.26 1.01 -0.75 4.35 4.71 3d23A1 LEU 89 HB2 -0.27 -0.01 0.12 -0.04 1.64 1.44 3d23A1 LEU 89 HB3 -0.30 0.01 -0.02 -0.04 1.64 1.30 3d23A1 LEU 89 HG -0.35 -0.07 -0.26 -0.04 1.64 0.92 3d23A1 LEU 89 HD13 -0.57 0.00 -0.17 -0.04 0.93 0.15 3d23A1 LEU 89 HD23 -0.75 0.00 -0.10 -0.04 0.89 0.00 3d23A1 THR 90 H -0.09 0.56 0.34 -0.55 8.28 8.54 3d23A1 THR 90 HA -0.06 0.24 0.77 -0.75 4.39 4.58 3d23A1 THR 90 HB -0.04 -0.14 0.13 -0.04 4.32 4.23 3d23A1 THR 90 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 3d23A1 VAL 91 H 0.01 0.70 0.35 -0.55 8.24 8.75 3d23A1 VAL 91 HA -0.06 0.19 1.26 -0.75 4.13 4.78 3d23A1 VAL 91 HB -0.14 -0.20 0.09 -0.04 2.12 1.83 3d23A1 VAL 91 HG13 -0.23 0.02 -0.39 -0.04 0.97 0.33 3d23A1 VAL 91 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.67 3d23A1 SER 92 H -0.03 0.35 0.28 -0.55 8.46 8.51 3d23A1 SER 92 HA 0.02 0.07 0.27 -0.75 4.49 4.10 3d23A1 SER 92 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 3d23A1 SER 92 HB3 -0.00 0.07 0.14 -0.04 3.93 4.10 3d23A1 LEU 93 H 0.07 0.07 -0.48 -0.55 8.37 7.49 3d23A1 LEU 93 HA 0.15 0.13 0.86 -0.75 4.35 4.73 3d23A1 LEU 93 HB2 0.11 -0.01 -0.19 -0.04 1.64 1.51 3d23A1 LEU 93 HB3 0.12 -0.04 -0.02 -0.04 1.64 1.66 3d23A1 LEU 93 HG 0.69 0.10 -0.42 -0.04 1.64 1.97 3d23A1 LEU 93 HD13 0.16 -0.05 0.03 -0.04 0.93 1.02 3d23A1 LEU 93 HD23 0.25 -0.01 -0.10 -0.04 0.89 1.00 3d23A1 GLN 94 H 0.16 0.14 0.09 -0.55 8.47 8.31 3d23A1 GLN 94 HA 0.15 0.09 0.27 -0.75 4.36 4.11 3d23A1 GLN 94 HB2 0.06 -0.00 -0.00 -0.04 2.15 2.16 3d23A1 GLN 94 HB3 0.05 -0.00 0.09 -0.04 2.02 2.11 3d23A1 GLN 94 HG2 -0.01 -0.00 -0.10 -0.04 2.40 2.24 3d23A1 GLN 94 HG3 -0.06 0.10 -0.45 -0.04 2.39 1.93 3d23A1 GLN 94 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 3d23A1 GLN 94 HE22 -0.03 0.07 -0.05 -0.04 7.69 7.65 3d23A1 ASN 95 H -0.34 0.42 0.09 -0.55 8.53 8.15 3d23A1 ASN 95 HA -1.14 0.14 0.44 -0.75 4.76 3.45 3d23A1 ASN 95 HB2 -3.45 0.11 -0.03 -0.04 2.88 -0.53 3d23A1 ASN 95 HB3 -0.90 -0.13 0.12 -0.04 2.79 1.84 3d23A1 ASN 95 HD21 -0.30 0.13 -0.10 -0.04 7.03 6.73 3d23A1 ASN 95 HD22 -0.60 0.36 0.04 -0.04 7.74 7.49 3d23A1 PRO 96 HA -0.18 0.06 0.34 -0.51 4.44 4.15 3d23A1 PRO 96 HB2 -0.37 0.01 -0.00 -0.04 2.28 1.88 3d23A1 PRO 96 HB3 -0.16 0.00 0.11 -0.04 2.02 1.93 3d23A1 PRO 96 HG2 -0.23 0.03 0.02 -0.04 2.03 1.81 3d23A1 PRO 96 HG3 -0.08 0.01 0.07 -0.04 2.03 2.00 3d23A1 PRO 96 HD2 -0.33 0.07 0.22 -0.04 3.68 3.59 3d23A1 PRO 96 HD3 -0.10 0.38 0.32 -0.04 3.65 4.21 3d23A1 TYR 97 H -0.14 0.08 -0.51 -0.55 8.29 7.17 3d23A1 TYR 97 HA -0.10 0.21 0.88 -0.75 4.56 4.80 3d23A1 TYR 97 HB2 -0.18 0.07 -0.10 -0.04 3.06 2.82 3d23A1 TYR 97 HB3 -0.09 0.02 0.08 -0.04 2.98 2.95 3d23A1 TYR 97 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.02 3d23A1 TYR 97 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 3d23A1 THR 98 H -0.16 0.45 -0.31 -0.55 8.28 7.72 3d23A1 THR 98 HA -0.10 0.09 0.34 -0.75 4.39 3.97 3d23A1 THR 98 HB -0.05 -0.02 0.13 -0.04 4.32 4.34 3d23A1 THR 98 HG23 0.07 0.05 0.06 -0.04 1.22 1.36 3d23A1 PRO 99 HA 0.02 0.09 0.80 -0.51 4.44 4.84 3d23A1 PRO 99 HB2 0.02 0.11 0.10 -0.04 2.28 2.46 3d23A1 PRO 99 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 3d23A1 PRO 99 HG2 0.13 -0.07 -0.04 -0.04 2.03 2.02 3d23A1 PRO 99 HG3 0.04 0.10 0.05 -0.04 2.03 2.18 3d23A1 PRO 99 HD2 -0.02 -0.05 0.25 -0.04 3.68 3.82 3d23A1 PRO 99 HD3 -0.01 0.36 0.22 -0.04 3.65 4.18 3d23A1 LYS 100 H 0.01 0.12 0.14 -0.55 8.42 8.14 3d23A1 LYS 100 HA -0.04 0.02 0.59 -0.75 4.32 4.15 3d23A1 LYS 100 HB2 -0.02 0.12 0.13 -0.04 1.87 2.06 3d23A1 LYS 100 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 3d23A1 LYS 100 HG2 -0.02 0.03 0.10 -0.04 1.46 1.52 3d23A1 LYS 100 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.36 3d23A1 LYS 100 HD2 -0.07 0.03 0.06 -0.04 1.69 1.68 3d23A1 LYS 100 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 3d23A1 LYS 100 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.89 3d23A1 LYS 100 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3d23A1 TYR 101 H -0.25 0.20 0.23 -0.55 8.29 7.93 3d23A1 TYR 101 HA -0.11 0.16 0.73 -0.75 4.56 4.59 3d23A1 TYR 101 HB2 0.08 0.04 0.16 -0.04 3.06 3.30 3d23A1 TYR 101 HB3 0.05 0.09 -0.31 -0.04 2.98 2.77 3d23A1 TYR 101 HD2 -0.28 0.25 -0.15 -0.04 7.15 6.93 3d23A1 TYR 101 HE2 -0.60 -0.05 -0.08 -0.04 6.85 6.08 3d23A1 THR 102 H 0.05 0.67 0.43 -0.55 8.28 8.88 3d23A1 THR 102 HA -0.28 0.13 0.38 -0.75 4.39 3.87 3d23A1 THR 102 HB -0.04 0.06 0.08 -0.04 4.32 4.39 3d23A1 THR 102 HG23 -0.11 -0.01 -0.10 -0.04 1.22 0.96 3d23A1 PHE 103 H -0.07 0.16 0.15 -0.55 8.34 8.03 3d23A1 PHE 103 HA 0.10 0.24 1.09 -0.75 4.62 5.30 3d23A1 PHE 103 HB2 0.06 -0.02 0.11 -0.04 3.15 3.26 3d23A1 PHE 103 HB3 0.11 -0.05 0.06 -0.04 3.06 3.13 3d23A1 PHE 103 HD2 -0.06 0.03 -0.01 -0.04 7.28 7.20 3d23A1 PHE 103 HE2 -0.46 0.03 -0.07 -0.04 7.38 6.83 3d23A1 PHE 103 HZ -0.67 0.04 -0.08 -0.04 7.32 6.58 3d23A1 GLY 104 H 0.26 0.69 0.29 -0.55 8.43 9.12 3d23A1 GLY 104 HA2 0.12 0.12 0.58 -0.51 4.01 4.32 3d23A1 GLY 104 HA3 0.11 0.00 0.32 -0.51 4.01 3.94 3d23A1 ASN 105 H 0.10 0.19 0.17 -0.55 8.53 8.44 3d23A1 ASN 105 HA 0.20 0.22 0.92 -0.75 4.76 5.35 3d23A1 ASN 105 HB2 0.08 -0.05 0.03 -0.04 2.88 2.90 3d23A1 ASN 105 HB3 0.16 0.03 -0.19 -0.04 2.79 2.74 3d23A1 ASN 105 HD21 -0.09 -0.03 -0.07 -0.04 7.03 6.80 3d23A1 ASN 105 HD22 0.03 -0.10 -0.42 -0.04 7.74 7.21 3d23A1 VAL 106 H 0.41 0.27 0.13 -0.55 8.24 8.50 3d23A1 VAL 106 HA 0.11 0.10 0.91 -0.75 4.13 4.49 3d23A1 VAL 106 HB -0.09 0.02 -0.02 -0.04 2.12 1.98 3d23A1 VAL 106 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 3d23A1 VAL 106 HG23 -0.05 -0.01 -0.27 -0.04 0.95 0.58 3d23A1 LYS 107 H 0.11 0.10 0.11 -0.55 8.42 8.19 3d23A1 LYS 107 HA 0.21 0.16 0.71 -0.75 4.32 4.65 3d23A1 LYS 107 HB2 0.07 -0.01 0.02 -0.04 1.87 1.91 3d23A1 LYS 107 HB3 0.09 0.05 0.12 -0.04 1.79 2.01 3d23A1 LYS 107 HG2 0.09 -0.03 0.05 -0.04 1.46 1.53 3d23A1 LYS 107 HG3 0.07 -0.01 0.03 -0.04 1.46 1.52 3d23A1 LYS 107 HD2 0.13 0.04 -0.02 -0.04 1.69 1.79 3d23A1 LYS 107 HD3 0.15 -0.04 -0.27 -0.04 1.68 1.48 3d23A1 LYS 107 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3d23A1 LYS 107 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 3d23A1 PRO 108 HA -0.08 0.16 0.17 -0.51 4.44 4.18 3d23A1 PRO 108 HB2 -0.09 -0.07 -0.04 -0.04 2.28 2.05 3d23A1 PRO 108 HB3 -0.17 -0.04 -0.43 -0.04 2.02 1.34 3d23A1 PRO 108 HG2 -0.30 0.03 0.10 -0.04 2.03 1.82 3d23A1 PRO 108 HG3 -0.86 0.16 0.06 -0.04 2.03 1.35 3d23A1 PRO 108 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 3d23A1 PRO 108 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 3d23A1 GLY 109 H -0.01 0.89 0.23 -0.55 8.43 8.98 3d23A1 GLY 109 HA2 0.02 -0.01 0.38 -0.51 4.01 3.88 3d23A1 GLY 109 HA3 0.02 0.01 0.70 -0.51 4.01 4.24 3d23A1 GLU 110 H 0.05 0.53 -0.41 -0.55 8.60 8.22 3d23A1 GLU 110 HA 0.06 -0.05 0.71 -0.75 4.29 4.26 3d23A1 GLU 110 HB2 0.10 0.06 0.11 -0.04 2.09 2.32 3d23A1 GLU 110 HB3 0.09 0.02 0.13 -0.04 1.99 2.19 3d23A1 GLU 110 HG2 0.06 -0.08 0.03 -0.04 2.34 2.31 3d23A1 GLU 110 HG3 0.06 0.15 -0.01 -0.04 2.34 2.50 3d23A1 THR 111 H 0.07 0.05 0.26 -0.55 8.28 8.10 3d23A1 THR 111 HA -0.10 0.30 1.24 -0.75 4.39 5.07 3d23A1 THR 111 HB -0.52 0.10 0.12 -0.04 4.32 3.98 3d23A1 THR 111 HG23 0.13 0.00 -0.03 -0.04 1.22 1.28 3d23A1 PHE 112 H -0.65 0.63 0.41 -0.55 8.34 8.17 3d23A1 PHE 112 HA -0.20 0.05 0.57 -0.75 4.62 4.29 3d23A1 PHE 112 HB2 -0.17 0.21 0.03 -0.04 3.15 3.17 3d23A1 PHE 112 HB3 -0.09 0.05 -0.19 -0.04 3.06 2.79 3d23A1 PHE 112 HD2 -0.12 0.06 -0.41 -0.04 7.28 6.76 3d23A1 PHE 112 HE2 -0.23 -0.01 -0.27 -0.04 7.38 6.82 3d23A1 PHE 112 HZ -0.50 -0.01 -0.29 -0.04 7.32 6.48 3d23A1 THR 113 H -0.22 0.56 0.39 -0.55 8.28 8.47 3d23A1 THR 113 HA -0.36 0.25 0.98 -0.75 4.39 4.51 3d23A1 THR 113 HB -0.94 0.05 0.16 -0.04 4.32 3.55 3d23A1 THR 113 HG23 -0.23 0.04 -0.14 -0.04 1.22 0.85 3d23A1 VAL 114 H -0.55 0.68 0.39 -0.55 8.24 8.21 3d23A1 VAL 114 HA -0.03 0.34 1.16 -0.75 4.13 4.85 3d23A1 VAL 114 HB -1.47 -0.00 0.08 -0.04 2.12 0.69 3d23A1 VAL 114 HG13 0.01 -0.02 -0.46 -0.04 0.97 0.46 3d23A1 VAL 114 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.51 3d23A1 LEU 115 H 0.14 0.80 0.26 -0.55 8.37 9.03 3d23A1 LEU 115 HA 0.02 0.14 0.87 -0.75 4.35 4.62 3d23A1 LEU 115 HB2 0.32 0.02 0.10 -0.04 1.64 2.03 3d23A1 LEU 115 HB3 0.16 -0.05 0.19 -0.04 1.64 1.90 3d23A1 LEU 115 HG 0.19 -0.04 -0.04 -0.04 1.64 1.70 3d23A1 LEU 115 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 3d23A1 LEU 115 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 3d23A1 ALA 116 H 0.01 0.59 0.30 -0.55 8.40 8.74 3d23A1 ALA 116 HA 0.14 0.05 0.74 -0.75 4.34 4.51 3d23A1 ALA 116 HB3 0.20 -0.00 0.10 -0.04 1.41 1.66 3d23A1 ALA 117 H -0.06 0.28 0.25 -0.55 8.40 8.32 3d23A1 ALA 117 HA 0.11 0.21 0.75 -0.75 4.34 4.65 3d23A1 ALA 117 HB3 0.05 0.00 -0.35 -0.04 1.41 1.07 3d23A1 TYR 118 H 0.20 0.71 0.08 -0.55 8.29 8.73 3d23A1 TYR 118 HA 0.09 0.28 0.67 -0.75 4.56 4.85 3d23A1 TYR 118 HB2 0.06 0.02 0.04 -0.04 3.06 3.14 3d23A1 TYR 118 HB3 0.07 0.02 0.03 -0.04 2.98 3.05 3d23A1 TYR 118 HD2 0.09 0.08 -0.22 -0.04 7.15 7.06 3d23A1 TYR 118 HE2 0.11 -0.04 -0.27 -0.04 6.85 6.61 3d23A1 ASN 119 H 0.11 0.26 0.05 -0.55 8.53 8.40 3d23A1 ASN 119 HA 0.07 0.06 0.26 -0.75 4.76 4.41 3d23A1 ASN 119 HB2 0.10 0.15 -0.22 -0.04 2.88 2.87 3d23A1 ASN 119 HB3 0.07 0.02 0.14 -0.04 2.79 2.97 3d23A1 ASN 119 HD21 0.12 0.02 -0.05 -0.04 7.03 7.08 3d23A1 ASN 119 HD22 0.15 -0.01 -0.28 -0.04 7.74 7.57 3d23A1 GLY 120 H 0.05 0.08 -0.38 -0.55 8.43 7.64 3d23A1 GLY 120 HA2 0.05 0.09 -0.16 -0.51 4.01 3.49 3d23A1 GLY 120 HA3 0.05 0.08 0.31 -0.51 4.01 3.93 3d23A1 ARG 121 H 0.09 0.47 -0.65 -0.55 8.46 7.82 3d23A1 ARG 121 HA 0.06 0.20 0.70 -0.75 4.34 4.55 3d23A1 ARG 121 HB2 0.08 0.08 -0.00 -0.04 1.90 2.01 3d23A1 ARG 121 HB3 0.10 -0.06 0.08 -0.04 1.80 1.88 3d23A1 ARG 121 HG2 0.06 0.05 -0.02 -0.04 1.67 1.71 3d23A1 ARG 121 HG3 0.05 0.00 -0.02 -0.04 1.67 1.66 3d23A1 ARG 121 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.21 3d23A1 ARG 121 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 3d23A1 PRO 122 HA 0.09 0.08 0.48 -0.51 4.44 4.58 3d23A1 PRO 122 HB2 0.06 -0.02 -0.04 -0.04 2.28 2.24 3d23A1 PRO 122 HB3 0.07 -0.03 0.00 -0.04 2.02 2.02 3d23A1 PRO 122 HG2 0.03 -0.03 0.10 -0.04 2.03 2.10 3d23A1 PRO 122 HG3 0.05 0.06 0.06 -0.04 2.03 2.17 3d23A1 PRO 122 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 3d23A1 PRO 122 HD3 0.05 0.49 0.28 -0.04 3.65 4.44 3d23A1 GLN 123 H 0.13 0.72 0.43 -0.55 8.47 9.21 3d23A1 GLN 123 HA 0.11 0.18 0.87 -0.75 4.36 4.76 3d23A1 GLN 123 HB2 0.32 0.00 -0.03 -0.04 2.15 2.40 3d23A1 GLN 123 HB3 0.22 -0.05 0.00 -0.04 2.02 2.15 3d23A1 GLN 123 HG2 0.09 0.01 0.06 -0.04 2.40 2.51 3d23A1 GLN 123 HG3 0.14 0.01 -0.05 -0.04 2.39 2.46 3d23A1 GLN 123 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 3d23A1 GLN 123 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3d23A1 GLY 124 H 0.12 0.35 0.35 -0.55 8.43 8.70 3d23A1 GLY 124 HA2 0.07 0.07 0.51 -0.51 4.01 4.15 3d23A1 GLY 124 HA3 0.10 0.07 0.34 -0.51 4.01 4.01 3d23A1 ALA 125 H 0.07 0.20 0.23 -0.55 8.40 8.35 3d23A1 ALA 125 HA -0.14 0.38 1.18 -0.75 4.34 5.01 3d23A1 ALA 125 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.37 3d23A1 PHE 126 H -0.56 0.47 0.38 -0.55 8.34 8.08 3d23A1 PHE 126 HA -0.03 0.12 0.66 -0.75 4.62 4.61 3d23A1 PHE 126 HB2 -0.09 0.09 0.07 -0.04 3.15 3.18 3d23A1 PHE 126 HB3 -0.08 0.09 -0.03 -0.04 3.06 3.00 3d23A1 PHE 126 HD2 -0.16 0.10 -0.35 -0.04 7.28 6.83 3d23A1 PHE 126 HE2 -0.33 0.03 -0.11 -0.04 7.38 6.93 3d23A1 PHE 126 HZ -1.20 -0.05 -0.13 -0.04 7.32 5.90 3d23A1 HIS 127 H 0.20 0.16 0.11 -0.55 8.41 8.33 3d23A1 HIS 127 HA -0.15 0.14 0.60 -0.75 4.63 4.48 3d23A1 HIS 127 HB2 -0.03 0.01 -0.14 -0.04 3.26 3.07 3d23A1 HIS 127 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.21 3d23A1 HIS 127 HD2 -0.08 -0.04 -0.34 -0.04 6.97 6.47 3d23A1 HIS 127 HE1 -0.01 -0.11 0.03 -0.04 7.75 7.61 3d23A1 VAL 128 H -0.71 0.63 0.44 -0.55 8.24 8.05 3d23A1 VAL 128 HA -0.11 0.21 0.86 -0.75 4.13 4.33 3d23A1 VAL 128 HB -0.29 -0.07 -0.05 -0.04 2.12 1.67 3d23A1 VAL 128 HG13 0.06 0.04 -0.31 -0.04 0.97 0.71 3d23A1 VAL 128 HG23 -1.15 -0.00 -0.24 -0.04 0.95 -0.49 3d23A1 THR 129 H -0.13 0.16 0.17 -0.55 8.28 7.93 3d23A1 THR 129 HA -0.12 0.22 0.87 -0.75 4.39 4.61 3d23A1 THR 129 HB -0.04 -0.08 0.07 -0.04 4.32 4.24 3d23A1 THR 129 HG23 -0.00 0.07 -0.16 -0.04 1.22 1.08 3d23A1 MET 130 H 0.04 0.62 0.15 -0.55 8.47 8.73 3d23A1 MET 130 HA 0.02 0.09 0.56 -0.75 4.52 4.43 3d23A1 MET 130 HB2 0.15 -0.01 -0.07 -0.04 2.15 2.19 3d23A1 MET 130 HB3 0.04 -0.02 -0.07 -0.04 2.03 1.95 3d23A1 MET 130 HG2 0.02 0.06 -0.33 -0.04 2.63 2.34 3d23A1 MET 130 HG3 -0.10 0.13 -0.26 -0.04 2.56 2.29 3d23A1 MET 130 HE3 0.06 -0.04 -0.25 -0.04 2.10 1.84 3d23A1 ARG 131 H -0.00 0.64 0.35 -0.55 8.46 8.89 3d23A1 ARG 131 HA -0.03 0.11 0.64 -0.75 4.34 4.31 3d23A1 ARG 131 HB2 0.02 -0.20 0.11 -0.04 1.90 1.79 3d23A1 ARG 131 HB3 -0.00 -0.08 0.16 -0.04 1.80 1.83 3d23A1 ARG 131 HG2 -0.00 0.38 0.12 -0.04 1.67 2.13 3d23A1 ARG 131 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.57 3d23A1 ARG 131 HD2 -0.03 0.08 -0.19 -0.04 3.22 3.04 3d23A1 ARG 131 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3d23A1 SER 132 H -0.02 0.22 0.19 -0.55 8.46 8.30 3d23A1 SER 132 HA -0.20 0.09 0.61 -0.75 4.49 4.24 3d23A1 SER 132 HB2 0.13 -0.23 0.25 -0.04 3.95 4.05 3d23A1 SER 132 HB3 0.21 0.24 0.02 -0.04 3.93 4.36 3d23A1 SER 133 H 0.04 -0.00 -0.23 -0.55 8.46 7.72 3d23A1 SER 133 HA 0.18 0.21 0.40 -0.75 4.49 4.53 3d23A1 SER 133 HB2 0.18 0.01 -0.02 -0.04 3.95 4.07 3d23A1 SER 133 HB3 0.09 0.22 -0.18 -0.04 3.93 4.02 3d23A1 TYR 134 H -0.05 0.38 -0.67 -0.55 8.29 7.41 3d23A1 TYR 134 HA 0.16 0.05 0.26 -0.75 4.56 4.28 3d23A1 TYR 134 HB2 0.29 0.20 -0.23 -0.04 3.06 3.28 3d23A1 TYR 134 HB3 0.39 -0.06 -0.00 -0.04 2.98 3.27 3d23A1 TYR 134 HD2 0.18 0.04 -0.00 -0.04 7.15 7.33 3d23A1 TYR 134 HE2 0.17 0.05 0.08 -0.04 6.85 7.11 3d23A1 THR 135 H 0.13 -0.05 -0.16 -0.55 8.28 7.65 3d23A1 THR 135 HA 0.18 0.27 0.79 -0.75 4.39 4.87 3d23A1 THR 135 HB 0.04 0.04 0.09 -0.04 4.32 4.45 3d23A1 THR 135 HG23 -0.03 0.03 -0.30 -0.04 1.22 0.88 3d23A1 ILE 136 H 0.16 0.74 0.37 -0.55 8.25 8.97 3d23A1 ILE 136 HA -0.00 0.27 0.90 -0.75 4.18 4.59 3d23A1 ILE 136 HB -0.09 -0.01 -0.13 -0.04 1.89 1.62 3d23A1 ILE 136 HG12 0.06 0.04 -0.20 -0.04 1.49 1.35 3d23A1 ILE 136 HG13 0.25 -0.09 -0.18 -0.04 1.21 1.15 3d23A1 ILE 136 HG23 -0.09 0.04 -0.40 -0.04 0.93 0.43 3d23A1 ILE 136 HD13 -0.09 0.00 -0.30 -0.04 0.88 0.45 3d23A1 LYS 137 H -0.02 0.17 0.11 -0.55 8.42 8.14 3d23A1 LYS 137 HA 0.08 0.30 0.97 -0.75 4.32 4.91 3d23A1 LYS 137 HB2 -0.04 -0.09 0.25 -0.04 1.87 1.95 3d23A1 LYS 137 HB3 -0.05 0.06 0.18 -0.04 1.79 1.94 3d23A1 LYS 137 HG2 -0.04 0.01 0.07 -0.04 1.46 1.45 3d23A1 LYS 137 HG3 -0.02 0.20 0.11 -0.04 1.46 1.71 3d23A1 LYS 137 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 3d23A1 LYS 137 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 3d23A1 LYS 137 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.78 3d23A1 LYS 137 HE3 -0.04 0.05 -0.05 -0.04 2.99 2.92 3d23A1 GLY 138 H 0.51 0.14 -0.14 -0.55 8.43 8.40 3d23A1 GLY 138 HA2 -0.50 0.29 0.90 -0.51 4.01 4.18 3d23A1 GLY 138 HA3 -0.40 -0.06 0.18 -0.51 4.01 3.22 3d23A1 SER 139 H -1.30 0.21 -0.13 -0.55 8.46 6.69 3d23A1 SER 139 HA -0.24 0.14 0.72 -0.75 4.49 4.36 3d23A1 SER 139 HB2 -0.54 0.06 -0.22 -0.04 3.95 3.21 3d23A1 SER 139 HB3 -0.61 -0.01 0.09 -0.04 3.93 3.35 3d23A1 PHE 140 H -0.03 0.28 0.01 -0.55 8.34 8.05 3d23A1 PHE 140 HA 0.09 0.18 0.85 -0.75 4.62 4.98 3d23A1 PHE 140 HB2 -0.22 -0.03 -0.05 -0.04 3.15 2.81 3d23A1 PHE 140 HB3 -0.06 0.11 -0.08 -0.04 3.06 2.98 3d23A1 PHE 140 HD2 -0.89 0.04 -0.13 -0.04 7.28 6.26 3d23A1 PHE 140 HE2 -0.17 0.00 -0.20 -0.04 7.38 6.97 3d23A1 PHE 140 HZ -0.00 0.01 -0.25 -0.04 7.32 7.04 3d23A1 LEU 141 H 0.54 0.17 0.03 -0.55 8.37 8.55 3d23A1 LEU 141 HA 0.20 0.16 0.78 -0.75 4.35 4.74 3d23A1 LEU 141 HB2 0.22 0.10 0.01 -0.04 1.64 1.93 3d23A1 LEU 141 HB3 0.12 -0.05 0.18 -0.04 1.64 1.85 3d23A1 LEU 141 HG 0.10 -0.08 -0.15 -0.04 1.64 1.47 3d23A1 LEU 141 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.75 3d23A1 LEU 141 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 3d23A1 CYS 142 H 0.16 0.13 0.13 -0.55 8.50 8.37 3d23A1 CYS 142 HA 0.17 0.01 0.65 -0.75 4.58 4.65 3d23A1 CYS 142 HB2 0.11 -0.02 0.17 -0.04 2.97 3.19 3d23A1 CYS 142 HB3 0.12 0.08 -0.08 -0.04 2.97 3.06 3d23A1 GLY 143 H 0.15 0.13 0.26 -0.55 8.43 8.42 3d23A1 GLY 143 HA2 0.13 0.12 0.48 -0.51 4.01 4.23 3d23A1 GLY 143 HA3 0.23 0.14 0.70 -0.51 4.01 4.57 3d23A1 SER 144 H 0.13 0.24 -0.06 -0.55 8.46 8.22 3d23A1 SER 144 HA -0.44 0.42 0.74 -0.75 4.49 4.45 3d23A1 SER 144 HB2 0.05 -0.09 0.13 -0.04 3.95 4.00 3d23A1 SER 144 HB3 -0.13 -0.04 0.02 -0.04 3.93 3.74 3d23A1 CYS 145 H 0.06 -0.03 -0.14 -0.55 8.50 7.85 3d23A1 CYS 145 HA -0.02 0.14 0.43 -0.75 4.58 4.38 3d23A1 CYS 145 HB2 0.11 -0.05 0.14 -0.04 2.97 3.13 3d23A1 CYS 145 HB3 0.01 0.06 0.21 -0.04 2.97 3.20 3d23A1 GLY 146 H -0.11 0.55 0.35 -0.55 8.43 8.67 3d23A1 GLY 146 HA2 -0.08 -0.07 0.43 -0.51 4.01 3.79 3d23A1 GLY 146 HA3 -0.03 0.35 0.88 -0.51 4.01 4.70 3d23A1 SER 147 H 0.03 0.51 -0.09 -0.55 8.46 8.37 3d23A1 SER 147 HA 0.10 0.09 0.54 -0.75 4.49 4.48 3d23A1 SER 147 HB2 0.16 -0.13 0.10 -0.04 3.95 4.05 3d23A1 SER 147 HB3 0.25 0.04 -0.01 -0.04 3.93 4.17 3d23A1 VAL 148 H 0.21 0.27 0.26 -0.55 8.24 8.44 3d23A1 VAL 148 HA 0.34 0.28 0.99 -0.75 4.13 4.98 3d23A1 VAL 148 HB 0.46 0.01 0.05 -0.04 2.12 2.60 3d23A1 VAL 148 HG13 0.17 0.02 -0.07 -0.04 0.97 1.05 3d23A1 VAL 148 HG23 0.34 -0.01 -0.02 -0.04 0.95 1.22 3d23A1 GLY 149 H 0.50 0.60 0.33 -0.55 8.43 9.31 3d23A1 GLY 149 HA2 0.29 0.51 1.21 -0.51 4.01 5.51 3d23A1 GLY 149 HA3 0.50 -0.08 0.25 -0.51 4.01 4.17 3d23A1 TYR 150 H -0.14 0.63 0.38 -0.55 8.29 8.62 3d23A1 TYR 150 HA 0.01 0.12 0.93 -0.75 4.56 4.86 3d23A1 TYR 150 HB2 -0.36 0.08 -0.06 -0.04 3.06 2.68 3d23A1 TYR 150 HB3 -0.04 0.00 -0.24 -0.04 2.98 2.66 3d23A1 TYR 150 HD2 0.01 -0.00 -0.38 -0.04 7.15 6.73 3d23A1 TYR 150 HE2 0.00 -0.00 -0.16 -0.04 6.85 6.65 3d23A1 VAL 151 H 0.06 0.81 0.37 -0.55 8.24 8.94 3d23A1 VAL 151 HA 0.01 0.04 0.92 -0.75 4.13 4.35 3d23A1 VAL 151 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 3d23A1 VAL 151 HG13 0.04 0.07 0.08 -0.04 0.97 1.12 3d23A1 VAL 151 HG23 0.04 0.01 -0.06 -0.04 0.95 0.91 3d23A1 LEU 152 H 0.08 0.05 0.13 -0.55 8.37 8.09 3d23A1 LEU 152 HA 0.02 0.34 0.85 -0.75 4.35 4.81 3d23A1 LEU 152 HB2 0.09 -0.07 0.13 -0.04 1.64 1.75 3d23A1 LEU 152 HB3 0.04 -0.10 0.07 -0.04 1.64 1.61 3d23A1 LEU 152 HG 0.01 0.17 -0.07 -0.04 1.64 1.70 3d23A1 LEU 152 HD13 0.11 0.00 -0.19 -0.04 0.93 0.81 3d23A1 LEU 152 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3d23A1 THR 153 H 0.01 0.23 -0.12 -0.55 8.28 7.86 3d23A1 THR 153 HA 0.01 0.04 0.53 -0.75 4.39 4.22 3d23A1 THR 153 HB -0.01 0.23 -0.09 -0.04 4.32 4.41 3d23A1 THR 153 HG23 -0.00 -0.04 0.07 -0.04 1.22 1.20 3d23A1 GLY 154 H 0.02 0.16 0.05 -0.55 8.43 8.12 3d23A1 GLY 154 HA2 0.01 0.07 0.36 -0.51 4.01 3.95 3d23A1 GLY 154 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 3d23A1 ASP 155 H -0.01 0.22 0.32 -0.55 8.40 8.39 3d23A1 ASP 155 HA -0.01 0.12 0.39 -0.75 4.63 4.38 3d23A1 ASP 155 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 3d23A1 ASP 155 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 3d23A1 SER 156 H -0.02 0.29 -0.10 -0.55 8.46 8.08 3d23A1 SER 156 HA -0.03 0.26 0.66 -0.75 4.49 4.62 3d23A1 SER 156 HB2 -0.03 -0.04 -0.07 -0.04 3.95 3.77 3d23A1 SER 156 HB3 -0.03 -0.01 0.00 -0.04 3.93 3.85 3d23A1 VAL 157 H -0.06 0.70 0.23 -0.55 8.24 8.56 3d23A1 VAL 157 HA -0.14 0.18 0.91 -0.75 4.13 4.32 3d23A1 VAL 157 HB -0.35 0.05 0.14 -0.04 2.12 1.92 3d23A1 VAL 157 HG13 -1.15 -0.03 -0.31 -0.04 0.97 -0.57 3d23A1 VAL 157 HG23 -0.22 0.02 -0.13 -0.04 0.95 0.57 3d23A1 LYS 158 H -0.09 0.75 0.28 -0.55 8.42 8.81 3d23A1 LYS 158 HA -0.01 0.25 1.05 -0.75 4.32 4.85 3d23A1 LYS 158 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.75 3d23A1 LYS 158 HB3 0.00 0.00 0.12 -0.04 1.79 1.88 3d23A1 LYS 158 HG2 0.06 -0.06 -0.36 -0.04 1.46 1.06 3d23A1 LYS 158 HG3 0.09 0.06 -0.27 -0.04 1.46 1.31 3d23A1 LYS 158 HD2 0.07 -0.08 -0.13 -0.04 1.69 1.50 3d23A1 LYS 158 HD3 0.04 0.02 -0.14 -0.04 1.68 1.55 3d23A1 LYS 158 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 3d23A1 LYS 158 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 3d23A1 PHE 159 H 0.22 0.67 0.33 -0.55 8.34 9.00 3d23A1 PHE 159 HA 0.12 0.12 0.80 -0.75 4.62 4.90 3d23A1 PHE 159 HB2 -0.05 0.02 0.19 -0.04 3.15 3.26 3d23A1 PHE 159 HB3 -0.69 0.00 0.03 -0.04 3.06 2.36 3d23A1 PHE 159 HD2 -0.07 0.02 -0.06 -0.04 7.28 7.13 3d23A1 PHE 159 HE2 -0.25 0.02 -0.09 -0.04 7.38 7.02 3d23A1 PHE 159 HZ -0.22 0.09 -0.07 -0.04 7.32 7.07 3d23A1 VAL 160 H 0.34 0.55 0.39 -0.55 8.24 8.97 3d23A1 VAL 160 HA 0.25 0.32 1.02 -0.75 4.13 4.97 3d23A1 VAL 160 HB -0.06 -0.09 -0.18 -0.04 2.12 1.75 3d23A1 VAL 160 HG13 0.04 -0.01 -0.59 -0.04 0.97 0.37 3d23A1 VAL 160 HG23 -0.55 0.01 -0.36 -0.04 0.95 0.01 3d23A1 TYR 161 H 0.47 0.31 0.31 -0.55 8.29 8.83 3d23A1 TYR 161 HA 0.06 0.34 0.91 -0.75 4.56 5.11 3d23A1 TYR 161 HB2 -0.26 0.07 -0.39 -0.04 3.06 2.44 3d23A1 TYR 161 HB3 0.01 -0.12 -0.09 -0.04 2.98 2.74 3d23A1 TYR 161 HD2 0.13 0.00 -0.34 -0.04 7.15 6.89 3d23A1 TYR 161 HE2 0.18 -0.04 -0.26 -0.04 6.85 6.68 3d23A1 MET 162 H -0.71 0.56 0.23 -0.55 8.47 8.00 3d23A1 MET 162 HA -0.16 0.34 0.85 -0.75 4.52 4.80 3d23A1 MET 162 HB2 -0.88 0.02 -0.16 -0.04 2.15 1.08 3d23A1 MET 162 HB3 -0.66 -0.10 0.02 -0.04 2.03 1.25 3d23A1 MET 162 HG2 -0.29 -0.03 -0.18 -0.04 2.63 2.08 3d23A1 MET 162 HG3 -0.17 0.20 -0.02 -0.04 2.56 2.53 3d23A1 MET 162 HE3 -0.25 0.03 -0.25 -0.04 2.10 1.60 3d23A1 HIS 163 H -0.03 0.78 0.09 -0.55 8.41 8.70 3d23A1 HIS 163 HA -0.48 0.05 0.61 -0.75 4.63 4.06 3d23A1 HIS 163 HB2 -0.04 0.01 -0.09 -0.04 3.26 3.10 3d23A1 HIS 163 HB3 -0.27 0.06 0.11 -0.04 3.20 3.06 3d23A1 HIS 163 HD2 -0.44 -0.01 -0.49 -0.04 6.97 5.99 3d23A1 HIS 163 HE1 0.06 0.10 -0.12 -0.04 7.75 7.74 3d23A1 GLN 164 H -0.65 0.30 0.41 -0.55 8.47 7.98 3d23A1 GLN 164 HA -0.22 0.14 1.06 -0.75 4.36 4.59 3d23A1 GLN 164 HB2 -0.13 0.04 0.13 -0.04 2.15 2.15 3d23A1 GLN 164 HB3 0.10 -0.01 0.02 -0.04 2.02 2.09 3d23A1 GLN 164 HG2 -0.30 0.06 -0.42 -0.04 2.40 1.70 3d23A1 GLN 164 HG3 -0.56 -0.05 -0.05 -0.04 2.39 1.69 3d23A1 GLN 164 HE21 -0.25 0.35 -0.04 -0.04 6.97 6.98 3d23A1 GLN 164 HE22 -0.44 -0.03 -0.14 -0.04 7.69 7.04 3d23A1 LEU 165 H -0.37 0.38 0.38 -0.55 8.37 8.21 3d23A1 LEU 165 HA -0.02 0.18 0.80 -0.75 4.35 4.55 3d23A1 LEU 165 HB2 0.22 -0.06 -0.28 -0.04 1.64 1.48 3d23A1 LEU 165 HB3 0.18 -0.03 -0.04 -0.04 1.64 1.70 3d23A1 LEU 165 HG 0.01 0.05 -0.28 -0.04 1.64 1.38 3d23A1 LEU 165 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.85 3d23A1 LEU 165 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 3d23A1 GLU 166 H 0.07 0.23 0.16 -0.55 8.60 8.52 3d23A1 GLU 166 HA 0.16 0.23 1.16 -0.75 4.29 5.09 3d23A1 GLU 166 HB2 0.32 -0.03 -0.03 -0.04 2.09 2.31 3d23A1 GLU 166 HB3 0.11 0.01 0.12 -0.04 1.99 2.19 3d23A1 GLU 166 HG2 -0.03 -0.02 -0.28 -0.04 2.34 1.97 3d23A1 GLU 166 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.18 3d23A1 LEU 167 H -0.06 0.59 0.30 -0.55 8.37 8.65 3d23A1 LEU 167 HA -0.05 0.10 0.48 -0.75 4.35 4.13 3d23A1 LEU 167 HB2 -0.12 0.02 0.08 -0.04 1.64 1.58 3d23A1 LEU 167 HB3 -0.07 0.01 -0.00 -0.04 1.64 1.53 3d23A1 LEU 167 HG -0.18 0.03 -0.04 -0.04 1.64 1.41 3d23A1 LEU 167 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.75 3d23A1 LEU 167 HD23 -0.59 -0.03 -0.13 -0.04 0.89 0.10 3d23A1 SER 168 H -0.08 0.34 0.10 -0.55 8.46 8.26 3d23A1 SER 168 HA -0.02 0.10 0.56 -0.75 4.49 4.36 3d23A1 SER 168 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3d23A1 SER 168 HB3 -0.03 0.17 -0.28 -0.04 3.93 3.75 3d23A1 THR 169 H -0.02 0.16 0.11 -0.55 8.28 7.97 3d23A1 THR 169 HA -0.01 -0.03 0.38 -0.75 4.39 3.98 3d23A1 THR 169 HB -0.02 0.04 0.12 -0.04 4.32 4.42 3d23A1 THR 169 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 3d23A1 GLY 170 H -0.05 0.08 0.24 -0.55 8.43 8.15 3d23A1 GLY 170 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 3d23A1 GLY 170 HA3 -0.05 0.08 0.41 -0.51 4.01 3.94 3d23A1 CYS 171 H -0.34 0.54 0.07 -0.55 8.50 8.21 3d23A1 CYS 171 HA -0.16 0.19 0.98 -0.75 4.58 4.83 3d23A1 CYS 171 HB2 -0.10 0.08 -0.20 -0.04 2.97 2.71 3d23A1 CYS 171 HB3 -0.12 -0.05 0.07 -0.04 2.97 2.83 3d23A1 HIS 172 H 0.07 0.58 0.39 -0.55 8.41 8.90 3d23A1 HIS 172 HA 0.17 0.29 1.18 -0.75 4.63 5.51 3d23A1 HIS 172 HB2 0.29 -0.04 -0.02 -0.04 3.26 3.45 3d23A1 HIS 172 HB3 0.43 0.03 -0.02 -0.04 3.20 3.60 3d23A1 HIS 172 HD2 0.36 0.10 -0.15 -0.04 6.97 7.23 3d23A1 HIS 172 HE1 0.05 0.16 -0.24 -0.04 7.75 7.68 3d23A1 THR 173 H 0.33 0.72 0.48 -0.55 8.28 9.27 3d23A1 THR 173 HA 0.46 0.09 0.74 -0.75 4.39 4.92 3d23A1 THR 173 HB 0.02 0.04 -0.11 -0.04 4.32 4.23 3d23A1 THR 173 HG23 0.10 -0.01 -0.14 -0.04 1.22 1.13 3d23A1 GLY 174 H 0.32 0.38 0.29 -0.55 8.43 8.87 3d23A1 GLY 174 HA2 -0.48 -0.00 0.61 -0.51 4.01 3.63 3d23A1 GLY 174 HA3 -0.65 0.28 0.49 -0.51 4.01 3.63 3d23A1 THR 175 H -0.68 0.46 0.29 -0.55 8.28 7.81 3d23A1 THR 175 HA -0.45 0.21 0.56 -0.75 4.39 3.95 3d23A1 THR 175 HB -0.47 -0.04 -0.28 -0.04 4.32 3.49 3d23A1 THR 175 HG23 -0.85 -0.02 -0.36 -0.04 1.22 -0.05 3d23A1 ASP 176 H -0.44 0.47 0.18 -0.55 8.40 8.05 3d23A1 ASP 176 HA -0.22 0.28 0.66 -0.75 4.63 4.60 3d23A1 ASP 176 HB2 -0.07 0.13 0.22 -0.04 2.71 2.95 3d23A1 ASP 176 HB3 -0.45 0.10 0.17 -0.04 2.70 2.47 3d23A1 PHE 177 H -0.03 0.27 0.06 -0.55 8.34 8.08 3d23A1 PHE 177 HA -0.41 0.21 0.51 -0.75 4.62 4.18 3d23A1 PHE 177 HB2 -0.84 0.00 0.06 -0.04 3.15 2.34 3d23A1 PHE 177 HB3 -1.67 0.06 0.10 -0.04 3.06 1.51 3d23A1 PHE 177 HD2 -0.52 0.03 -0.18 -0.04 7.28 6.57 3d23A1 PHE 177 HE2 -0.12 -0.06 -0.14 -0.04 7.38 7.02 3d23A1 PHE 177 HZ -0.09 0.10 -0.09 -0.04 7.32 7.20 3d23A1 THR 178 H -0.16 0.01 -0.28 -0.55 8.28 7.30 3d23A1 THR 178 HA -0.05 0.25 0.77 -0.75 4.39 4.61 3d23A1 THR 178 HB -0.04 0.05 0.07 -0.04 4.32 4.36 3d23A1 THR 178 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 3d23A1 GLY 179 H -0.27 0.27 -0.34 -0.55 8.43 7.55 3d23A1 GLY 179 HA2 -0.26 0.05 0.18 -0.51 4.01 3.48 3d23A1 GLY 179 HA3 -0.14 0.46 0.48 -0.51 4.01 4.30 3d23A1 ASN 180 H -0.23 -0.06 -0.17 -0.55 8.53 7.52 3d23A1 ASN 180 HA -0.08 0.12 0.69 -0.75 4.76 4.74 3d23A1 ASN 180 HB2 -0.11 0.04 -0.19 -0.04 2.88 2.57 3d23A1 ASN 180 HB3 -0.19 -0.12 0.05 -0.04 2.79 2.49 3d23A1 ASN 180 HD21 -0.06 0.03 -0.03 -0.04 7.03 6.93 3d23A1 ASN 180 HD22 -0.06 -0.03 -0.06 -0.04 7.74 7.54 3d23A1 PHE 181 H 0.14 0.13 0.16 -0.55 8.34 8.21 3d23A1 PHE 181 HA -0.07 -0.01 0.33 -0.75 4.62 4.12 3d23A1 PHE 181 HB2 -0.03 0.02 0.10 -0.04 3.15 3.20 3d23A1 PHE 181 HB3 0.06 0.23 -0.14 -0.04 3.06 3.17 3d23A1 PHE 181 HD2 0.06 0.06 -0.02 -0.04 7.28 7.33 3d23A1 PHE 181 HE2 -0.02 -0.03 -0.14 -0.04 7.38 7.15 3d23A1 PHE 181 HZ -0.03 0.00 -0.20 -0.04 7.32 7.05 3d23A1 TYR 182 H 0.32 0.44 0.40 -0.55 8.29 8.90 3d23A1 TYR 182 HA -0.07 0.02 0.78 -0.75 4.56 4.55 3d23A1 TYR 182 HB2 0.30 0.00 0.25 -0.04 3.06 3.57 3d23A1 TYR 182 HB3 0.33 -0.01 0.10 -0.04 2.98 3.36 3d23A1 TYR 182 HD2 0.15 0.07 0.00 -0.04 7.15 7.33 3d23A1 TYR 182 HE2 0.10 0.08 0.03 -0.04 6.85 7.01 3d23A1 GLY 183 H -0.56 0.02 0.18 -0.55 8.43 7.52 3d23A1 GLY 183 HA2 -0.35 -0.02 0.35 -0.51 4.01 3.48 3d23A1 GLY 183 HA3 -0.03 0.14 0.45 -0.51 4.01 4.05 3d23A1 PRO 184 HA -0.19 0.18 0.40 -0.51 4.44 4.33 3d23A1 PRO 184 HB2 -0.20 0.01 0.10 -0.04 2.28 2.15 3d23A1 PRO 184 HB3 -0.17 -0.03 0.05 -0.04 2.02 1.83 3d23A1 PRO 184 HG2 -0.57 0.05 -0.05 -0.04 2.03 1.42 3d23A1 PRO 184 HG3 -0.24 -0.01 0.07 -0.04 2.03 1.81 3d23A1 PRO 184 HD2 -1.75 0.15 0.18 -0.04 3.68 2.22 3d23A1 PRO 184 HD3 -0.31 0.06 0.23 -0.04 3.65 3.59 3d23A1 TYR 185 H -0.46 0.21 -0.33 -0.55 8.29 7.16 3d23A1 TYR 185 HA -0.14 0.06 0.30 -0.75 4.56 4.03 3d23A1 TYR 185 HB2 -0.10 -0.01 -0.04 -0.04 3.06 2.87 3d23A1 TYR 185 HB3 -0.17 -0.02 0.09 -0.04 2.98 2.84 3d23A1 TYR 185 HD2 0.11 0.15 -0.01 -0.04 7.15 7.36 3d23A1 TYR 185 HE2 0.15 0.07 -0.09 -0.04 6.85 6.94 3d23A1 ARG 186 H -0.31 0.29 0.22 -0.55 8.46 8.11 3d23A1 ARG 186 HA -1.00 0.07 0.56 -0.75 4.34 3.23 3d23A1 ARG 186 HB2 -0.14 -0.07 0.08 -0.04 1.90 1.73 3d23A1 ARG 186 HB3 -0.17 0.18 -0.23 -0.04 1.80 1.54 3d23A1 ARG 186 HG2 -0.11 0.00 -0.06 -0.04 1.67 1.46 3d23A1 ARG 186 HG3 -0.09 -0.03 -0.34 -0.04 1.67 1.16 3d23A1 ARG 186 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 3d23A1 ARG 186 HD3 -0.05 0.03 -0.07 -0.04 3.22 3.09 3d23A1 ASP 187 H -0.10 0.14 0.07 -0.55 8.40 7.96 3d23A1 ASP 187 HA -0.03 0.16 0.42 -0.75 4.63 4.43 3d23A1 ASP 187 HB2 0.22 0.02 0.14 -0.04 2.71 3.05 3d23A1 ASP 187 HB3 0.38 -0.02 0.06 -0.04 2.70 3.08 3d23A1 ALA 188 H -0.06 0.56 0.21 -0.55 8.40 8.56 3d23A1 ALA 188 HA 0.02 0.14 0.82 -0.75 4.34 4.56 3d23A1 ALA 188 HB3 -0.00 0.05 -0.14 -0.04 1.41 1.27 3d23A1 GLN 189 H -0.02 0.18 0.02 -0.55 8.47 8.10 3d23A1 GLN 189 HA -0.02 0.18 0.71 -0.75 4.36 4.48 3d23A1 GLN 189 HB2 -0.02 -0.05 0.24 -0.04 2.15 2.29 3d23A1 GLN 189 HB3 -0.02 -0.01 0.19 -0.04 2.02 2.14 3d23A1 GLN 189 HG2 -0.04 -0.01 -0.10 -0.04 2.40 2.21 3d23A1 GLN 189 HG3 -0.04 -0.01 -0.08 -0.04 2.39 2.23 3d23A1 GLN 189 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.91 3d23A1 GLN 189 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 3d23A1 VAL 190 H -0.02 0.47 -0.07 -0.55 8.24 8.08 3d23A1 VAL 190 HA -0.01 0.13 0.77 -0.75 4.13 4.27 3d23A1 VAL 190 HB -0.01 -0.09 0.10 -0.04 2.12 2.08 3d23A1 VAL 190 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 3d23A1 VAL 190 HG23 -0.01 0.05 -0.29 -0.04 0.95 0.65 3d23A1 VAL 191 H -0.00 0.09 0.11 -0.55 8.24 7.89 3d23A1 VAL 191 HA 0.00 0.08 0.46 -0.75 4.13 3.92 3d23A1 VAL 191 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 3d23A1 VAL 191 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 3d23A1 VAL 191 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 3d23A1 GLN 192 H 0.02 0.31 0.18 -0.55 8.47 8.43 3d23A1 GLN 192 HA 0.05 0.08 0.62 -0.75 4.36 4.36 3d23A1 GLN 192 HB2 0.04 0.04 0.19 -0.04 2.15 2.38 3d23A1 GLN 192 HB3 0.19 -0.03 0.02 -0.04 2.02 2.16 3d23A1 GLN 192 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 3d23A1 GLN 192 HG3 0.01 0.06 -0.44 -0.04 2.39 1.98 3d23A1 GLN 192 HE21 -0.08 0.10 0.25 -0.04 6.97 7.20 3d23A1 GLN 192 HE22 -0.02 0.12 0.11 -0.04 7.69 7.85 3d23A1 LEU 193 H 0.05 0.00 -0.03 -0.55 8.37 7.85 3d23A1 LEU 193 HA 0.05 0.15 0.60 -0.75 4.35 4.40 3d23A1 LEU 193 HB2 0.04 0.08 -0.06 -0.04 1.64 1.66 3d23A1 LEU 193 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 3d23A1 LEU 193 HG 0.02 0.01 -0.02 -0.04 1.64 1.62 3d23A1 LEU 193 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3d23A1 LEU 193 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 3d23A1 PRO 194 HA 0.39 0.01 0.38 -0.51 4.44 4.70 3d23A1 PRO 194 HB2 0.07 0.06 -0.02 -0.04 2.28 2.36 3d23A1 PRO 194 HB3 0.10 -0.00 0.02 -0.04 2.02 2.10 3d23A1 PRO 194 HG2 0.01 -0.01 0.02 -0.04 2.03 2.00 3d23A1 PRO 194 HG3 -0.01 0.05 0.03 -0.04 2.03 2.07 3d23A1 PRO 194 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 3d23A1 PRO 194 HD3 0.03 0.20 0.30 -0.04 3.65 4.15 3d23A1 VAL 195 H 0.23 0.11 0.18 -0.55 8.24 8.21 3d23A1 VAL 195 HA 0.08 -0.01 0.49 -0.75 4.13 3.93 3d23A1 VAL 195 HB 0.20 -0.02 0.09 -0.04 2.12 2.35 3d23A1 VAL 195 HG13 0.14 0.08 -0.01 -0.04 0.97 1.14 3d23A1 VAL 195 HG23 0.05 -0.01 0.12 -0.04 0.95 1.08 3d23A1 LYS 196 H 0.06 0.05 0.13 -0.55 8.42 8.10 3d23A1 LYS 196 HA -0.03 0.10 0.47 -0.75 4.32 4.10 3d23A1 LYS 196 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 3d23A1 LYS 196 HB3 -0.06 -0.03 -0.06 -0.04 1.79 1.60 3d23A1 LYS 196 HG2 -0.27 0.03 -0.02 -0.04 1.46 1.16 3d23A1 LYS 196 HG3 -0.10 0.03 0.06 -0.04 1.46 1.41 3d23A1 LYS 196 HD2 -0.07 0.00 0.00 -0.04 1.69 1.59 3d23A1 LYS 196 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 3d23A1 LYS 196 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.79 3d23A1 LYS 196 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 3d23A1 ASP 197 H -0.15 0.22 0.12 -0.55 8.40 8.04 3d23A1 ASP 197 HA 0.06 0.03 0.69 -0.75 4.63 4.65 3d23A1 ASP 197 HB2 -0.01 0.11 -0.06 -0.04 2.71 2.71 3d23A1 ASP 197 HB3 -0.07 0.06 0.05 -0.04 2.70 2.70 3d23A1 TYR 198 H 0.22 0.00 0.10 -0.55 8.29 8.06 3d23A1 TYR 198 HA -0.12 0.27 0.56 -0.75 4.56 4.51 3d23A1 TYR 198 HB2 -0.04 -0.11 -0.08 -0.04 3.06 2.78 3d23A1 TYR 198 HB3 -0.06 0.02 -0.29 -0.04 2.98 2.60 3d23A1 TYR 198 HD2 -0.04 -0.08 -0.24 -0.04 7.15 6.75 3d23A1 TYR 198 HE2 -0.03 0.13 -0.11 -0.04 6.85 6.80 3d23A1 VAL 199 H -0.27 0.71 0.26 -0.55 8.24 8.39 3d23A1 VAL 199 HA -0.12 0.05 0.66 -0.75 4.13 3.96 3d23A1 VAL 199 HB -0.99 -0.01 0.18 -0.04 2.12 1.27 3d23A1 VAL 199 HG13 -0.14 -0.02 -0.15 -0.04 0.97 0.62 3d23A1 VAL 199 HG23 -0.42 0.07 0.11 -0.04 0.95 0.66 3d23A1 GLN 200 H -0.02 0.21 0.12 -0.55 8.47 8.23 3d23A1 GLN 200 HA 0.06 0.05 0.65 -0.75 4.36 4.36 3d23A1 GLN 200 HB2 0.02 0.07 0.22 -0.04 2.15 2.42 3d23A1 GLN 200 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 3d23A1 GLN 200 HG2 -0.00 0.06 0.09 -0.04 2.40 2.51 3d23A1 GLN 200 HG3 0.00 0.09 0.07 -0.04 2.39 2.51 3d23A1 GLN 200 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 3d23A1 GLN 200 HE22 0.01 0.26 0.03 -0.04 7.69 7.96 3d23A1 THR 201 H 0.12 0.20 0.12 -0.55 8.28 8.17 3d23A1 THR 201 HA 0.20 0.14 0.02 -0.75 4.39 3.99 3d23A1 THR 201 HB 0.15 -0.02 0.01 -0.04 4.32 4.42 3d23A1 THR 201 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 3d23A1 VAL 202 H 0.06 0.15 0.04 -0.55 8.24 7.94 3d23A1 VAL 202 HA 0.03 0.07 0.44 -0.75 4.13 3.92 3d23A1 VAL 202 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 3d23A1 VAL 202 HG13 0.03 0.02 0.11 -0.04 0.97 1.09 3d23A1 VAL 202 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 3d23A1 ASN 203 H 0.07 0.11 -0.50 -0.55 8.53 7.66 3d23A1 ASN 203 HA 0.10 0.06 0.50 -0.75 4.76 4.67 3d23A1 ASN 203 HB2 0.05 0.07 0.10 -0.04 2.88 3.06 3d23A1 ASN 203 HB3 0.06 0.03 -0.18 -0.04 2.79 2.66 3d23A1 ASN 203 HD21 0.04 0.34 0.03 -0.04 7.03 7.40 3d23A1 ASN 203 HD22 0.03 0.46 -0.05 -0.04 7.74 8.14 3d23A1 VAL 204 H 0.10 0.41 -0.03 -0.55 8.24 8.17 3d23A1 VAL 204 HA 0.30 0.30 0.48 -0.75 4.13 4.45 3d23A1 VAL 204 HB 0.10 0.11 0.13 -0.04 2.12 2.42 3d23A1 VAL 204 HG13 0.33 -0.02 -0.07 -0.04 0.97 1.16 3d23A1 VAL 204 HG23 0.05 0.06 -0.10 -0.04 0.95 0.93 3d23A1 ILE 205 H 0.07 0.42 -0.23 -0.55 8.25 7.96 3d23A1 ILE 205 HA -0.11 0.05 0.27 -0.75 4.18 3.64 3d23A1 ILE 205 HB 0.04 0.06 0.20 -0.04 1.89 2.14 3d23A1 ILE 205 HG12 -0.16 0.03 -0.08 -0.04 1.49 1.23 3d23A1 ILE 205 HG13 -0.07 0.26 -0.05 -0.04 1.21 1.30 3d23A1 ILE 205 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3d23A1 ILE 205 HD13 -0.15 -0.04 -0.07 -0.04 0.88 0.58 3d23A1 ALA 206 H 0.14 0.56 -0.04 -0.55 8.40 8.51 3d23A1 ALA 206 HA 0.34 -0.05 0.38 -0.75 4.34 4.25 3d23A1 ALA 206 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 3d23A1 TRP 207 H 0.32 0.48 -0.42 -0.55 7.97 7.80 3d23A1 TRP 207 HA 0.05 -0.02 0.39 -0.75 4.62 4.29 3d23A1 TRP 207 HB2 0.04 -0.06 0.08 -0.04 3.23 3.25 3d23A1 TRP 207 HB3 0.04 0.15 0.27 -0.04 3.23 3.64 3d23A1 TRP 207 HD1 0.04 -0.03 -0.01 -0.04 7.22 7.17 3d23A1 TRP 207 HE1 0.05 0.08 -0.06 -0.04 10.20 10.23 3d23A1 TRP 207 HE3 0.07 0.12 0.08 -0.04 7.59 7.82 3d23A1 TRP 207 HZ2 0.11 0.25 -0.08 -0.04 7.44 7.67 3d23A1 TRP 207 HZ3 0.23 0.00 -0.05 -0.04 7.13 7.28 3d23A1 TRP 207 HH2 0.27 0.09 -0.13 -0.04 7.19 7.37 3d23A1 LEU 208 H 0.03 0.76 0.02 -0.55 8.37 8.64 3d23A1 LEU 208 HA -0.66 0.00 0.49 -0.75 4.35 3.43 3d23A1 LEU 208 HB2 -0.27 0.12 0.22 -0.04 1.64 1.67 3d23A1 LEU 208 HB3 -0.35 -0.06 -0.03 -0.04 1.64 1.16 3d23A1 LEU 208 HG -0.80 -0.03 -0.04 -0.04 1.64 0.72 3d23A1 LEU 208 HD13 -0.69 0.01 -0.05 -0.04 0.93 0.15 3d23A1 LEU 208 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.56 3d23A1 TYR 209 H -0.08 0.53 -0.18 -0.55 8.29 8.01 3d23A1 TYR 209 HA -0.02 -0.01 0.37 -0.75 4.56 4.15 3d23A1 TYR 209 HB2 0.03 0.11 0.17 -0.04 3.06 3.32 3d23A1 TYR 209 HB3 0.02 -0.02 -0.02 -0.04 2.98 2.92 3d23A1 TYR 209 HD2 0.01 -0.04 -0.10 -0.04 7.15 6.97 3d23A1 TYR 209 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 3d23A1 ALA 210 H 0.07 0.51 -0.08 -0.55 8.40 8.35 3d23A1 ALA 210 HA 0.04 0.03 0.41 -0.75 4.34 4.07 3d23A1 ALA 210 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 3d23A1 ALA 211 H -0.22 0.42 -0.27 -0.55 8.40 7.79 3d23A1 ALA 211 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 3d23A1 ALA 211 HB3 -0.29 0.04 0.16 -0.04 1.41 1.28 3d23A1 ILE 212 H -0.01 0.49 -0.04 -0.55 8.25 8.14 3d23A1 ILE 212 HA -0.09 -0.07 0.23 -0.75 4.18 3.50 3d23A1 ILE 212 HB 0.07 0.07 0.12 -0.04 1.89 2.11 3d23A1 ILE 212 HG12 -0.15 -0.06 -0.00 -0.04 1.49 1.24 3d23A1 ILE 212 HG13 -0.02 0.09 0.05 -0.04 1.21 1.29 3d23A1 ILE 212 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3d23A1 ILE 212 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 3d23A1 LEU 213 H 0.02 0.52 -0.17 -0.55 8.37 8.19 3d23A1 LEU 213 HA -0.00 0.02 0.50 -0.75 4.35 4.11 3d23A1 LEU 213 HB2 0.02 0.17 0.21 -0.04 1.64 2.00 3d23A1 LEU 213 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 3d23A1 LEU 213 HG -0.02 0.01 0.01 -0.04 1.64 1.60 3d23A1 LEU 213 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3d23A1 LEU 213 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3d23A1 ASN 214 H -0.02 0.36 -0.40 -0.55 8.53 7.93 3d23A1 ASN 214 HA -0.00 0.08 0.61 -0.75 4.76 4.69 3d23A1 ASN 214 HB2 -0.02 0.08 0.16 -0.04 2.88 3.06 3d23A1 ASN 214 HB3 0.00 -0.09 0.12 -0.04 2.79 2.78 3d23A1 ASN 214 HD21 0.01 0.25 0.09 -0.04 7.03 7.33 3d23A1 ASN 214 HD22 -0.00 0.33 0.06 -0.04 7.74 8.09 3d23A1 ASN 215 H -0.03 0.37 -0.57 -0.55 8.53 7.75 3d23A1 ASN 215 HA -0.04 0.03 0.27 -0.75 4.76 4.26 3d23A1 ASN 215 HB2 -0.01 0.04 -0.16 -0.04 2.88 2.70 3d23A1 ASN 215 HB3 -0.01 0.15 -0.01 -0.04 2.79 2.88 3d23A1 ASN 215 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.97 3d23A1 ASN 215 HD22 -0.00 0.04 0.08 -0.04 7.74 7.82 3d23A1 CYS 216 H -0.06 0.40 -0.08 -0.55 8.50 8.21 3d23A1 CYS 216 HA 0.01 0.05 0.73 -0.75 4.58 4.62 3d23A1 CYS 216 HB2 0.04 0.13 -0.09 -0.04 2.97 3.01 3d23A1 CYS 216 HB3 -0.02 0.14 0.07 -0.04 2.97 3.12 3d23A1 ALA 217 H -0.20 0.16 0.05 -0.55 8.40 7.87 3d23A1 ALA 217 HA -1.26 0.16 0.77 -0.75 4.34 3.25 3d23A1 ALA 217 HB3 -0.29 0.04 -0.03 -0.04 1.41 1.09 3d23A1 TRP 218 H -0.30 0.12 0.04 -0.55 7.97 7.27 3d23A1 TRP 218 HA -0.22 0.12 0.33 -0.75 4.62 4.10 3d23A1 TRP 218 HB2 -0.09 0.04 0.07 -0.04 3.23 3.22 3d23A1 TRP 218 HB3 -0.12 -0.00 0.11 -0.04 3.23 3.18 3d23A1 TRP 218 HD1 -0.05 -0.02 0.03 -0.04 7.22 7.13 3d23A1 TRP 218 HE1 0.05 0.34 -0.06 -0.04 10.20 10.49 3d23A1 TRP 218 HE3 -0.02 0.00 -0.48 -0.04 7.59 7.05 3d23A1 TRP 218 HZ2 -0.18 0.03 -0.42 -0.04 7.44 6.83 3d23A1 TRP 218 HZ3 -0.02 0.03 -0.13 -0.04 7.13 6.97 3d23A1 TRP 218 HH2 -0.35 0.08 -0.09 -0.04 7.19 6.80 3d23A1 PHE 219 H -2.01 0.00 -0.51 -0.55 8.34 5.27 3d23A1 PHE 219 HA -0.19 0.16 0.52 -0.75 4.62 4.35 3d23A1 PHE 219 HB2 -0.52 -0.00 -0.03 -0.04 3.15 2.55 3d23A1 PHE 219 HB3 -1.61 0.04 -0.08 -0.04 3.06 1.37 3d23A1 PHE 219 HD2 -1.31 -0.00 -0.29 -0.04 7.28 5.64 3d23A1 PHE 219 HE2 -0.51 -0.01 -0.10 -0.04 7.38 6.72 3d23A1 PHE 219 HZ -0.44 0.14 0.08 -0.04 7.32 7.07 3d23A1 VAL 220 H -0.70 0.50 -0.19 -0.55 8.24 7.30 3d23A1 VAL 220 HA -0.08 0.01 0.64 -0.75 4.13 3.95 3d23A1 VAL 220 HB -0.23 0.09 0.13 -0.04 2.12 2.07 3d23A1 VAL 220 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.74 3d23A1 VAL 220 HG23 -0.31 -0.03 0.00 -0.04 0.95 0.57 3d23A1 GLN 221 H -0.03 0.18 0.18 -0.55 8.47 8.25 3d23A1 GLN 221 HA -0.03 0.24 0.75 -0.75 4.36 4.57 3d23A1 GLN 221 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 3d23A1 GLN 221 HB3 0.00 -0.18 0.15 -0.04 2.02 1.95 3d23A1 GLN 221 HG2 0.02 0.09 -0.05 -0.04 2.40 2.41 3d23A1 GLN 221 HG3 0.03 0.11 -0.45 -0.04 2.39 2.03 3d23A1 GLN 221 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.93 3d23A1 GLN 221 HE22 0.09 0.09 -0.04 -0.04 7.69 7.79 3d23A1 ASN 222 H -0.01 0.14 0.13 -0.55 8.53 8.24 3d23A1 ASN 222 HA -0.02 0.10 0.40 -0.75 4.76 4.49 3d23A1 ASN 222 HB2 -0.01 -0.00 0.08 -0.04 2.88 2.91 3d23A1 ASN 222 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 3d23A1 ASN 222 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.98 3d23A1 ASN 222 HD22 -0.01 0.00 -0.16 -0.04 7.74 7.53 3d23A1 ASP 223 H -0.01 -0.02 -0.38 -0.55 8.40 7.44 3d23A1 ASP 223 HA -0.02 0.15 0.64 -0.75 4.63 4.65 3d23A1 ASP 223 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 3d23A1 ASP 223 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 3d23A1 VAL 224 H -0.03 0.32 0.19 -0.55 8.24 8.17 3d23A1 VAL 224 HA -0.04 0.17 0.52 -0.75 4.13 4.02 3d23A1 VAL 224 HB -0.02 0.02 -0.03 -0.04 2.12 2.05 3d23A1 VAL 224 HG13 -0.02 -0.07 -0.28 -0.04 0.97 0.56 3d23A1 VAL 224 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.64 3d23A1 CYS 225 H -0.05 0.51 0.18 -0.55 8.50 8.59 3d23A1 CYS 225 HA -0.03 0.14 0.62 -0.75 4.58 4.56 3d23A1 CYS 225 HB2 -0.08 0.11 -0.05 -0.04 2.97 2.91 3d23A1 CYS 225 HB3 -0.06 -0.07 -0.08 -0.04 2.97 2.72 3d23A1 SER 226 H 0.00 0.15 0.07 -0.55 8.46 8.14 3d23A1 SER 226 HA -0.00 0.12 0.38 -0.75 4.49 4.23 3d23A1 SER 226 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 3d23A1 SER 226 HB3 0.01 0.13 0.10 -0.04 3.93 4.13 3d23A1 THR 227 H 0.02 0.17 0.15 -0.55 8.28 8.07 3d23A1 THR 227 HA 0.07 0.14 0.37 -0.75 4.39 4.21 3d23A1 THR 227 HB 0.04 0.11 0.02 -0.04 4.32 4.45 3d23A1 THR 227 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 3d23A1 GLU 228 H 0.04 0.09 -0.00 -0.55 8.60 8.19 3d23A1 GLU 228 HA 0.05 0.12 0.41 -0.75 4.29 4.12 3d23A1 GLU 228 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 3d23A1 GLU 228 HB3 0.03 0.10 0.04 -0.04 1.99 2.12 3d23A1 GLU 228 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 3d23A1 GLU 228 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 3d23A1 ASP 229 H 0.05 -0.01 -0.29 -0.55 8.40 7.61 3d23A1 ASP 229 HA 0.05 0.10 0.32 -0.75 4.63 4.35 3d23A1 ASP 229 HB2 0.03 -0.15 0.07 -0.04 2.71 2.62 3d23A1 ASP 229 HB3 0.01 0.09 -0.06 -0.04 2.70 2.71 3d23A1 PHE 230 H 0.18 0.46 -0.32 -0.55 8.34 8.12 3d23A1 PHE 230 HA -0.01 0.06 0.32 -0.75 4.62 4.24 3d23A1 PHE 230 HB2 -0.07 0.05 -0.01 -0.04 3.15 3.08 3d23A1 PHE 230 HB3 -0.00 0.02 0.14 -0.04 3.06 3.17 3d23A1 PHE 230 HD2 -0.11 -0.02 -0.13 -0.04 7.28 6.97 3d23A1 PHE 230 HE2 -0.18 0.07 -0.06 -0.04 7.38 7.16 3d23A1 PHE 230 HZ -0.42 0.03 -0.09 -0.04 7.32 6.80 3d23A1 ASN 231 H 0.18 0.69 -0.04 -0.55 8.53 8.81 3d23A1 ASN 231 HA 0.09 -0.02 0.40 -0.75 4.76 4.47 3d23A1 ASN 231 HB2 0.09 0.09 0.20 -0.04 2.88 3.21 3d23A1 ASN 231 HB3 0.06 -0.02 0.06 -0.04 2.79 2.86 3d23A1 ASN 231 HD21 0.09 0.30 0.11 -0.04 7.03 7.49 3d23A1 ASN 231 HD22 0.07 -0.05 -0.02 -0.04 7.74 7.70 3d23A1 VAL 232 H 0.06 0.46 -0.14 -0.55 8.24 8.06 3d23A1 VAL 232 HA 0.02 0.02 0.53 -0.75 4.13 3.95 3d23A1 VAL 232 HB 0.07 0.15 0.12 -0.04 2.12 2.41 3d23A1 VAL 232 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 3d23A1 VAL 232 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 3d23A1 TRP 233 H 0.11 0.33 -0.33 -0.55 7.97 7.53 3d23A1 TRP 233 HA -0.13 0.05 0.36 -0.75 4.62 4.16 3d23A1 TRP 233 HB2 -0.15 -0.01 0.06 -0.04 3.23 3.08 3d23A1 TRP 233 HB3 -0.40 0.11 0.12 -0.04 3.23 3.02 3d23A1 TRP 233 HD1 -0.08 -0.02 -0.01 -0.04 7.22 7.07 3d23A1 TRP 233 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 3d23A1 TRP 233 HE3 -1.10 0.05 -0.29 -0.04 7.59 6.22 3d23A1 TRP 233 HZ2 -0.09 0.06 -0.01 -0.04 7.44 7.36 3d23A1 TRP 233 HZ3 -1.13 -0.05 -0.15 -0.04 7.13 5.75 3d23A1 TRP 233 HH2 -0.63 0.05 -0.07 -0.04 7.19 6.50 3d23A1 ALA 234 H -0.13 0.42 -0.09 -0.55 8.40 8.05 3d23A1 ALA 234 HA -0.29 -0.01 0.34 -0.75 4.34 3.63 3d23A1 ALA 234 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.27 3d23A1 MET 235 H -0.07 0.26 -0.06 -0.55 8.47 8.06 3d23A1 MET 235 HA 0.01 -0.00 0.41 -0.75 4.52 4.18 3d23A1 MET 235 HB2 -0.06 0.17 0.10 -0.04 2.15 2.32 3d23A1 MET 235 HB3 -0.05 0.03 0.02 -0.04 2.03 1.99 3d23A1 MET 235 HG2 -0.04 -0.02 0.10 -0.04 2.63 2.63 3d23A1 MET 235 HG3 -0.02 -0.00 0.06 -0.04 2.56 2.55 3d23A1 MET 235 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 3d23A1 ALA 236 H -0.19 0.20 -0.22 -0.55 8.40 7.64 3d23A1 ALA 236 HA -0.12 -0.01 0.31 -0.75 4.34 3.77 3d23A1 ALA 236 HB3 -0.24 0.01 0.08 -0.04 1.41 1.23 3d23A1 ASN 237 H -0.48 0.50 -0.34 -0.55 8.53 7.66 3d23A1 ASN 237 HA -0.29 0.21 0.89 -0.75 4.76 4.81 3d23A1 ASN 237 HB2 -1.95 0.04 0.05 -0.04 2.88 0.98 3d23A1 ASN 237 HB3 -1.33 -0.05 0.10 -0.04 2.79 1.47 3d23A1 ASN 237 HD21 -0.92 -0.10 -0.05 -0.04 7.03 5.92 3d23A1 ASN 237 HD22 -1.75 0.60 0.09 -0.04 7.74 6.64 3d23A1 GLY 238 H -0.08 0.38 0.08 -0.55 8.43 8.27 3d23A1 GLY 238 HA2 -0.23 0.01 0.27 -0.51 4.01 3.54 3d23A1 GLY 238 HA3 -0.20 0.13 0.65 -0.51 4.01 4.08 3d23A1 PHE 239 H 0.25 0.38 0.10 -0.55 8.34 8.51 3d23A1 PHE 239 HA 0.11 0.15 0.88 -0.75 4.62 5.01 3d23A1 PHE 239 HB2 -0.09 -0.00 -0.02 -0.04 3.15 3.00 3d23A1 PHE 239 HB3 0.18 0.01 -0.08 -0.04 3.06 3.13 3d23A1 PHE 239 HD2 -0.15 -0.06 -0.32 -0.04 7.28 6.72 3d23A1 PHE 239 HE2 -0.43 0.03 -0.10 -0.04 7.38 6.84 3d23A1 PHE 239 HZ -0.22 0.02 -0.07 -0.04 7.32 7.01 3d23A1 SER 240 H 0.22 0.39 0.23 -0.55 8.46 8.76 3d23A1 SER 240 HA -0.10 0.12 0.55 -0.75 4.49 4.31 3d23A1 SER 240 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 3d23A1 SER 240 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 3d23A1 GLN 241 H -0.02 0.14 0.15 -0.55 8.47 8.19 3d23A1 GLN 241 HA 0.13 0.04 0.53 -0.75 4.36 4.30 3d23A1 GLN 241 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 3d23A1 GLN 241 HB3 0.05 0.10 -0.02 -0.04 2.02 2.11 3d23A1 GLN 241 HG2 -0.04 -0.02 0.12 -0.04 2.40 2.42 3d23A1 GLN 241 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 3d23A1 GLN 241 HE21 0.00 0.41 0.16 -0.04 6.97 7.50 3d23A1 GLN 241 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 3d23A1 VAL 242 H 0.21 0.13 0.18 -0.55 8.24 8.22 3d23A1 VAL 242 HA 0.05 -0.03 0.74 -0.75 4.13 4.14 3d23A1 VAL 242 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 3d23A1 VAL 242 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 3d23A1 VAL 242 HG23 -0.12 0.01 -0.01 -0.04 0.95 0.79 3d23A1 LYS 243 H 0.03 0.12 0.17 -0.55 8.42 8.18 3d23A1 LYS 243 HA 0.03 0.14 0.75 -0.75 4.32 4.49 3d23A1 LYS 243 HB2 0.03 0.01 0.06 -0.04 1.87 1.92 3d23A1 LYS 243 HB3 0.02 -0.01 0.13 -0.04 1.79 1.90 3d23A1 LYS 243 HG2 0.03 0.02 -0.26 -0.04 1.46 1.21 3d23A1 LYS 243 HG3 0.03 0.02 -0.00 -0.04 1.46 1.46 3d23A1 LYS 243 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3d23A1 LYS 243 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3d23A1 LYS 243 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3d23A1 LYS 243 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3d23A1 ALA 244 H 0.02 0.12 0.11 -0.55 8.40 8.10 3d23A1 ALA 244 HA 0.01 0.06 0.52 -0.75 4.34 4.18 3d23A1 ALA 244 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 3d23A1 ASP 245 H -0.00 0.19 0.06 -0.55 8.40 8.10 3d23A1 ASP 245 HA -0.00 0.11 0.67 -0.75 4.63 4.66 3d23A1 ASP 245 HB2 0.02 0.27 -0.42 -0.04 2.71 2.54 3d23A1 ASP 245 HB3 0.01 -0.08 0.08 -0.04 2.70 2.68 3d23A1 LEU 246 H -0.03 0.25 0.14 -0.55 8.37 8.19 3d23A1 LEU 246 HA -0.04 0.12 0.43 -0.75 4.35 4.10 3d23A1 LEU 246 HB2 -0.06 0.02 0.09 -0.04 1.64 1.65 3d23A1 LEU 246 HB3 -0.07 0.10 0.07 -0.04 1.64 1.71 3d23A1 LEU 246 HG -0.02 -0.13 0.03 -0.04 1.64 1.47 3d23A1 LEU 246 HD13 -0.03 0.03 0.02 -0.04 0.93 0.91 3d23A1 LEU 246 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 3d23A1 VAL 247 H -0.07 0.05 -0.14 -0.55 8.24 7.52 3d23A1 VAL 247 HA -0.27 0.20 0.46 -0.75 4.13 3.77 3d23A1 VAL 247 HB -0.04 -0.11 0.03 -0.04 2.12 1.96 3d23A1 VAL 247 HG13 -0.12 0.04 -0.27 -0.04 0.97 0.58 3d23A1 VAL 247 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 3d23A1 LEU 248 H -0.01 0.05 -0.09 -0.55 8.37 7.77 3d23A1 LEU 248 HA -0.02 0.11 0.44 -0.75 4.35 4.12 3d23A1 LEU 248 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 3d23A1 LEU 248 HB3 0.16 0.04 0.04 -0.04 1.64 1.83 3d23A1 LEU 248 HG 0.06 -0.13 0.10 -0.04 1.64 1.63 3d23A1 LEU 248 HD13 0.06 0.01 0.06 -0.04 0.93 1.02 3d23A1 LEU 248 HD23 0.21 0.05 0.02 -0.04 0.89 1.12 3d23A1 ASP 249 H -0.04 0.38 -0.30 -0.55 8.40 7.89 3d23A1 ASP 249 HA -0.04 -0.04 0.30 -0.75 4.63 4.10 3d23A1 ASP 249 HB2 -0.05 0.18 0.16 -0.04 2.71 2.96 3d23A1 ASP 249 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 3d23A1 ALA 250 H -0.11 0.33 -0.33 -0.55 8.40 7.74 3d23A1 ALA 250 HA -0.05 0.03 0.39 -0.75 4.34 3.96 3d23A1 ALA 250 HB3 -0.10 0.02 0.14 -0.04 1.41 1.43 3d23A1 LEU 251 H -0.18 0.56 0.00 -0.55 8.37 8.21 3d23A1 LEU 251 HA -0.16 0.08 0.47 -0.75 4.35 3.99 3d23A1 LEU 251 HB2 -1.00 0.02 0.07 -0.04 1.64 0.69 3d23A1 LEU 251 HB3 -0.64 0.02 0.03 -0.04 1.64 1.01 3d23A1 LEU 251 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 3d23A1 LEU 251 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.86 3d23A1 LEU 251 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 3d23A1 ALA 252 H -0.29 0.46 -0.27 -0.55 8.40 7.75 3d23A1 ALA 252 HA -0.07 0.24 0.41 -0.75 4.34 4.17 3d23A1 ALA 252 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 3d23A1 SER 253 H -0.08 0.41 -0.17 -0.55 8.46 8.08 3d23A1 SER 253 HA -0.02 0.01 0.36 -0.75 4.49 4.08 3d23A1 SER 253 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.94 3d23A1 SER 253 HB3 -0.03 0.13 0.19 -0.04 3.93 4.18 3d23A1 MET 254 H -0.06 0.41 -0.14 -0.55 8.47 8.13 3d23A1 MET 254 HA -0.02 0.01 0.33 -0.75 4.52 4.09 3d23A1 MET 254 HB2 -0.06 -0.00 0.19 -0.04 2.15 2.24 3d23A1 MET 254 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 3d23A1 MET 254 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 3d23A1 MET 254 HG3 0.01 0.01 0.07 -0.04 2.56 2.62 3d23A1 MET 254 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 3d23A1 THR 255 H -0.05 0.45 -0.23 -0.55 8.28 7.89 3d23A1 THR 255 HA 0.00 0.14 0.27 -0.75 4.39 4.05 3d23A1 THR 255 HB 0.07 -0.04 0.06 -0.04 4.32 4.37 3d23A1 THR 255 HG23 0.06 0.02 0.00 -0.04 1.22 1.26 3d23A1 GLY 256 H -0.00 0.42 -0.24 -0.55 8.43 8.07 3d23A1 GLY 256 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 3d23A1 GLY 256 HA3 0.00 0.08 0.55 -0.51 4.01 4.13 3d23A1 VAL 257 H 0.08 0.09 -0.53 -0.55 8.24 7.33 3d23A1 VAL 257 HA 0.03 0.10 0.81 -0.75 4.13 4.31 3d23A1 VAL 257 HB 0.18 -0.03 -0.00 -0.04 2.12 2.23 3d23A1 VAL 257 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3d23A1 VAL 257 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 3d23A1 SER 258 H 0.02 0.14 0.12 -0.55 8.46 8.20 3d23A1 SER 258 HA 0.07 0.16 0.18 -0.75 4.49 4.15 3d23A1 SER 258 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 3d23A1 SER 258 HB3 0.01 0.21 0.07 -0.04 3.93 4.18 3d23A1 ILE 259 H 0.05 0.17 0.14 -0.55 8.25 8.07 3d23A1 ILE 259 HA 0.03 0.15 0.25 -0.75 4.18 3.87 3d23A1 ILE 259 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3d23A1 ILE 259 HG12 0.13 0.01 -0.01 -0.04 1.49 1.57 3d23A1 ILE 259 HG13 0.15 0.08 -0.02 -0.04 1.21 1.38 3d23A1 ILE 259 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 3d23A1 ILE 259 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 3d23A1 GLU 260 H -0.02 0.07 -0.19 -0.55 8.60 7.91 3d23A1 GLU 260 HA -0.09 0.15 0.45 -0.75 4.29 4.05 3d23A1 GLU 260 HB2 -0.04 -0.05 -0.12 -0.04 2.09 1.85 3d23A1 GLU 260 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 3d23A1 GLU 260 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.33 3d23A1 GLU 260 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 3d23A1 THR 261 H -0.03 0.03 -0.21 -0.55 8.28 7.53 3d23A1 THR 261 HA -0.04 0.24 0.66 -0.75 4.39 4.49 3d23A1 THR 261 HB -0.03 0.10 0.06 -0.04 4.32 4.40 3d23A1 THR 261 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 3d23A1 LEU 262 H -0.10 0.37 -0.37 -0.55 8.37 7.72 3d23A1 LEU 262 HA -0.10 0.15 0.56 -0.75 4.35 4.21 3d23A1 LEU 262 HB2 -0.22 0.05 0.02 -0.04 1.64 1.45 3d23A1 LEU 262 HB3 -0.23 -0.04 -0.02 -0.04 1.64 1.31 3d23A1 LEU 262 HG -0.16 0.02 -0.18 -0.04 1.64 1.27 3d23A1 LEU 262 HD13 -0.75 -0.00 -0.14 -0.04 0.93 -0.00 3d23A1 LEU 262 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 3d23A1 LEU 263 H -0.18 0.41 0.02 -0.55 8.37 8.07 3d23A1 LEU 263 HA -0.47 0.04 0.60 -0.75 4.35 3.77 3d23A1 LEU 263 HB2 -0.17 0.16 0.25 -0.04 1.64 1.84 3d23A1 LEU 263 HB3 -0.27 -0.03 -0.01 -0.04 1.64 1.28 3d23A1 LEU 263 HG -0.29 0.17 -0.01 -0.04 1.64 1.47 3d23A1 LEU 263 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 3d23A1 LEU 263 HD23 -1.16 -0.01 -0.04 -0.04 0.89 -0.36 3d23A1 ALA 264 H -0.10 0.46 -0.13 -0.55 8.40 8.08 3d23A1 ALA 264 HA -0.12 -0.00 0.21 -0.75 4.34 3.68 3d23A1 ALA 264 HB3 -0.06 0.03 -0.22 -0.04 1.41 1.12 3d23A1 ALA 265 H -0.08 0.21 -0.39 -0.55 8.40 7.60 3d23A1 ALA 265 HA -0.01 0.05 0.24 -0.75 4.34 3.86 3d23A1 ALA 265 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3d23A1 ILE 266 H -0.09 0.55 -0.26 -0.55 8.25 7.90 3d23A1 ILE 266 HA 0.21 0.02 0.46 -0.75 4.18 4.10 3d23A1 ILE 266 HB -0.13 0.09 0.15 -0.04 1.89 1.96 3d23A1 ILE 266 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 3d23A1 ILE 266 HG13 -0.08 0.13 0.03 -0.04 1.21 1.25 3d23A1 ILE 266 HG23 -0.28 -0.02 -0.17 -0.04 0.93 0.42 3d23A1 ILE 266 HD13 -0.19 -0.05 -0.08 -0.04 0.88 0.51 3d23A1 LYS 267 H -0.16 0.50 -0.09 -0.55 8.42 8.12 3d23A1 LYS 267 HA -0.40 0.00 0.45 -0.75 4.32 3.62 3d23A1 LYS 267 HB2 -0.30 0.16 0.13 -0.04 1.87 1.82 3d23A1 LYS 267 HB3 -0.46 -0.02 -0.03 -0.04 1.79 1.24 3d23A1 LYS 267 HG2 -2.62 0.00 -0.01 -0.04 1.46 -1.21 3d23A1 LYS 267 HG3 -0.73 0.02 -0.01 -0.04 1.46 0.70 3d23A1 LYS 267 HD2 -0.61 -0.08 -0.11 -0.04 1.69 0.86 3d23A1 LYS 267 HD3 -0.38 -0.03 -0.10 -0.04 1.68 1.13 3d23A1 LYS 267 HE2 -0.46 0.02 -0.05 -0.04 2.99 2.46 3d23A1 LYS 267 HE3 -1.42 0.04 -0.04 -0.04 2.99 1.52 3d23A1 ARG 268 H -0.00 0.46 -0.19 -0.55 8.46 8.18 3d23A1 ARG 268 HA 0.11 -0.00 0.40 -0.75 4.34 4.09 3d23A1 ARG 268 HB2 0.07 0.16 0.06 -0.04 1.90 2.15 3d23A1 ARG 268 HB3 0.11 0.00 -0.06 -0.04 1.80 1.81 3d23A1 ARG 268 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.61 3d23A1 ARG 268 HG3 0.01 0.03 -0.04 -0.04 1.67 1.62 3d23A1 ARG 268 HD2 0.08 0.01 -0.04 -0.04 3.22 3.23 3d23A1 ARG 268 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.07 3d23A1 LEU 269 H 0.22 0.33 -0.33 -0.55 8.37 8.05 3d23A1 LEU 269 HA 0.22 0.22 0.42 -0.75 4.35 4.45 3d23A1 LEU 269 HB2 0.46 0.05 0.17 -0.04 1.64 2.27 3d23A1 LEU 269 HB3 0.24 -0.11 -0.11 -0.04 1.64 1.62 3d23A1 LEU 269 HG -0.02 0.09 -0.05 -0.04 1.64 1.62 3d23A1 LEU 269 HD13 -0.24 -0.06 -0.21 -0.04 0.93 0.39 3d23A1 LEU 269 HD23 -0.51 0.01 -0.08 -0.04 0.89 0.26 3d23A1 TYR 270 H 0.65 0.66 -0.02 -0.55 8.29 9.03 3d23A1 TYR 270 HA 0.63 -0.02 0.54 -0.75 4.56 4.96 3d23A1 TYR 270 HB2 0.58 -0.01 0.10 -0.04 3.06 3.69 3d23A1 TYR 270 HB3 0.44 0.17 0.10 -0.04 2.98 3.64 3d23A1 TYR 270 HD2 0.60 -0.04 -0.02 -0.04 7.15 7.65 3d23A1 TYR 270 HE2 0.15 -0.02 0.04 -0.04 6.85 6.98 3d23A1 MET 271 H 0.33 0.30 -0.38 -0.55 8.47 8.18 3d23A1 MET 271 HA 0.07 0.03 0.47 -0.75 4.52 4.33 3d23A1 MET 271 HB2 0.17 0.17 0.08 -0.04 2.15 2.53 3d23A1 MET 271 HB3 0.12 -0.08 0.17 -0.04 2.03 2.20 3d23A1 MET 271 HG2 0.20 -0.04 0.02 -0.04 2.63 2.77 3d23A1 MET 271 HG3 0.32 0.06 0.01 -0.04 2.56 2.92 3d23A1 MET 271 HE3 0.11 0.02 -0.09 -0.04 2.10 2.10 3d23A1 GLY 272 H 0.22 0.36 -0.88 -0.55 8.43 7.58 3d23A1 GLY 272 HA2 0.12 -0.03 0.32 -0.51 4.01 3.91 3d23A1 GLY 272 HA3 0.12 0.10 0.88 -0.51 4.01 4.59 3d23A1 PHE 273 H 0.28 0.19 0.17 -0.55 8.34 8.42 3d23A1 PHE 273 HA 0.24 0.12 0.66 -0.75 4.62 4.88 3d23A1 PHE 273 HB2 0.04 0.04 0.11 -0.04 3.15 3.30 3d23A1 PHE 273 HB3 0.12 0.21 -0.01 -0.04 3.06 3.33 3d23A1 PHE 273 HD2 0.08 0.14 -0.04 -0.04 7.28 7.42 3d23A1 PHE 273 HE2 -0.31 0.00 -0.20 -0.04 7.38 6.84 3d23A1 PHE 273 HZ -0.02 -0.09 -0.44 -0.04 7.32 6.72 3d23A1 GLN 274 H 0.14 0.05 -0.30 -0.55 8.47 7.81 3d23A1 GLN 274 HA 0.01 -0.01 0.28 -0.75 4.36 3.89 3d23A1 GLN 274 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 3d23A1 GLN 274 HB3 0.04 0.07 0.04 -0.04 2.02 2.12 3d23A1 GLN 274 HG2 -0.09 -0.01 0.08 -0.04 2.40 2.34 3d23A1 GLN 274 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 3d23A1 GLN 274 HE21 0.19 0.08 -0.17 -0.04 6.97 7.03 3d23A1 GLN 274 HE22 -0.04 -0.01 -0.17 -0.04 7.69 7.42 3d23A1 GLY 275 H -0.07 0.07 0.15 -0.55 8.43 8.04 3d23A1 GLY 275 HA2 0.02 0.19 0.73 -0.51 4.01 4.43 3d23A1 GLY 275 HA3 -0.03 -0.03 0.26 -0.51 4.01 3.70 3d23A1 ARG 276 H -0.16 0.13 0.06 -0.55 8.46 7.93 3d23A1 ARG 276 HA -0.19 -0.02 0.42 -0.75 4.34 3.80 3d23A1 ARG 276 HB2 -0.94 0.24 0.11 -0.04 1.90 1.27 3d23A1 ARG 276 HB3 -1.20 0.01 -0.01 -0.04 1.80 0.56 3d23A1 ARG 276 HG2 -0.62 0.00 0.04 -0.04 1.67 1.05 3d23A1 ARG 276 HG3 -0.49 -0.11 0.08 -0.04 1.67 1.11 3d23A1 ARG 276 HD2 -0.68 -0.02 0.01 -0.04 3.22 2.48 3d23A1 ARG 276 HD3 -2.44 0.05 -0.04 -0.04 3.22 0.76 3d23A1 GLN 277 H 0.07 0.09 0.17 -0.55 8.47 8.25 3d23A1 GLN 277 HA 0.43 0.33 0.82 -0.75 4.36 5.20 3d23A1 GLN 277 HB2 0.16 -0.04 0.03 -0.04 2.15 2.26 3d23A1 GLN 277 HB3 0.23 -0.16 -0.11 -0.04 2.02 1.94 3d23A1 GLN 277 HG2 0.16 0.02 -0.36 -0.04 2.40 2.18 3d23A1 GLN 277 HG3 0.10 0.10 -0.18 -0.04 2.39 2.37 3d23A1 GLN 277 HE21 0.06 0.03 -0.09 -0.04 6.97 6.92 3d23A1 GLN 277 HE22 0.07 -0.01 -0.18 -0.04 7.69 7.52 3d23A1 ILE 278 H 0.51 0.67 0.21 -0.55 8.25 9.09 3d23A1 ILE 278 HA 0.24 0.12 0.85 -0.75 4.18 4.63 3d23A1 ILE 278 HB 0.26 0.04 0.04 -0.04 1.89 2.19 3d23A1 ILE 278 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.19 3d23A1 ILE 278 HG13 0.29 -0.01 -0.48 -0.04 1.21 0.97 3d23A1 ILE 278 HG23 -0.72 0.00 -0.10 -0.04 0.93 0.08 3d23A1 ILE 278 HD13 -0.98 0.00 -0.14 -0.04 0.88 -0.28 3d23A1 LEU 279 H 0.10 0.21 0.06 -0.55 8.37 8.19 3d23A1 LEU 279 HA 0.12 0.08 0.26 -0.75 4.35 4.05 3d23A1 LEU 279 HB2 0.33 0.06 -0.07 -0.04 1.64 1.92 3d23A1 LEU 279 HB3 0.19 -0.01 0.16 -0.04 1.64 1.93 3d23A1 LEU 279 HG -0.15 -0.06 -0.03 -0.04 1.64 1.36 3d23A1 LEU 279 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.71 3d23A1 LEU 279 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3d23A1 GLY 280 H 0.19 0.02 -0.49 -0.55 8.43 7.61 3d23A1 GLY 280 HA2 0.14 -0.02 0.17 -0.51 4.01 3.78 3d23A1 GLY 280 HA3 0.12 0.05 0.28 -0.51 4.01 3.95 3d23A1 SER 281 H 0.33 0.44 -0.10 -0.55 8.46 8.59 3d23A1 SER 281 HA 0.10 0.14 0.31 -0.75 4.49 4.29 3d23A1 SER 281 HB2 0.01 -0.17 0.16 -0.04 3.95 3.91 3d23A1 SER 281 HB3 0.08 0.11 0.08 -0.04 3.93 4.16 3d23A1 CYS 282 H -0.04 0.16 0.11 -0.55 8.50 8.18 3d23A1 CYS 282 HA 0.17 0.25 0.75 -0.75 4.58 5.00 3d23A1 CYS 282 HB2 -0.17 -0.01 0.06 -0.04 2.97 2.81 3d23A1 CYS 282 HB3 0.03 0.13 0.02 -0.04 2.97 3.11 3d23A1 THR 283 H -0.21 0.09 -0.13 -0.55 8.28 7.48 3d23A1 THR 283 HA -0.81 0.22 0.86 -0.75 4.39 3.90 3d23A1 THR 283 HB -0.18 0.09 0.04 -0.04 4.32 4.22 3d23A1 THR 283 HG23 -0.21 -0.00 -0.10 -0.04 1.22 0.87 3d23A1 PHE 284 H -0.37 0.15 0.06 -0.55 8.34 7.63 3d23A1 PHE 284 HA 0.01 0.05 0.45 -0.75 4.62 4.39 3d23A1 PHE 284 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.14 3d23A1 PHE 284 HB3 0.03 -0.04 -0.09 -0.04 3.06 2.93 3d23A1 PHE 284 HD2 0.33 -0.01 -0.00 -0.04 7.28 7.56 3d23A1 PHE 284 HE2 0.45 0.03 -0.06 -0.04 7.38 7.76 3d23A1 PHE 284 HZ 0.46 0.07 -0.18 -0.04 7.32 7.62 3d23A1 GLU 285 H -1.82 0.20 0.13 -0.55 8.60 6.57 3d23A1 GLU 285 HA -0.49 0.14 0.82 -0.75 4.29 4.01 3d23A1 GLU 285 HB2 -3.11 0.03 0.13 -0.04 2.09 -0.90 3d23A1 GLU 285 HB3 -0.79 -0.10 0.01 -0.04 1.99 1.06 3d23A1 GLU 285 HG2 -0.77 0.14 -0.21 -0.04 2.34 1.46 3d23A1 GLU 285 HG3 -0.50 0.08 -0.03 -0.04 2.34 1.85 3d23A1 ASP 286 H -0.20 0.23 0.01 -0.55 8.40 7.90 3d23A1 ASP 286 HA -0.04 0.22 0.73 -0.75 4.63 4.78 3d23A1 ASP 286 HB2 -0.01 -0.02 0.22 -0.04 2.71 2.86 3d23A1 ASP 286 HB3 -0.03 0.04 -0.15 -0.04 2.70 2.52 3d23A1 GLU 287 H -0.14 0.13 -0.09 -0.55 8.60 7.95 3d23A1 GLU 287 HA -0.01 0.19 0.44 -0.75 4.29 4.15 3d23A1 GLU 287 HB2 -0.08 0.03 0.02 -0.04 2.09 2.02 3d23A1 GLU 287 HB3 0.00 0.03 0.08 -0.04 1.99 2.05 3d23A1 GLU 287 HG2 -0.04 0.02 0.02 -0.04 2.34 2.29 3d23A1 GLU 287 HG3 -0.08 -0.10 -0.04 -0.04 2.34 2.07 3d23A1 LEU 288 H 0.01 0.13 -0.39 -0.55 8.37 7.57 3d23A1 LEU 288 HA 0.10 0.18 0.97 -0.75 4.35 4.83 3d23A1 LEU 288 HB2 0.10 0.02 -0.04 -0.04 1.64 1.67 3d23A1 LEU 288 HB3 0.07 -0.01 -0.14 -0.04 1.64 1.51 3d23A1 LEU 288 HG -0.05 -0.15 -0.49 -0.04 1.64 0.91 3d23A1 LEU 288 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 3d23A1 LEU 288 HD23 -0.19 0.02 -0.11 -0.04 0.89 0.58 3d23A1 ALA 289 H 0.12 0.12 0.12 -0.55 8.40 8.21 3d23A1 ALA 289 HA 0.08 0.17 0.31 -0.75 4.34 4.14 3d23A1 ALA 289 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 3d23A1 PRO 290 HA 0.12 0.16 0.63 -0.51 4.44 4.84 3d23A1 PRO 290 HB2 0.04 -0.04 0.11 -0.04 2.28 2.35 3d23A1 PRO 290 HB3 0.06 -0.04 0.07 -0.04 2.02 2.07 3d23A1 PRO 290 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 3d23A1 PRO 290 HG3 0.08 0.17 0.05 -0.04 2.03 2.28 3d23A1 PRO 290 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 3d23A1 PRO 290 HD3 0.08 0.19 -0.01 -0.04 3.65 3.87 3d23A1 SER 291 H 0.06 0.14 -0.12 -0.55 8.46 8.00 3d23A1 SER 291 HA 0.08 0.07 0.24 -0.75 4.49 4.14 3d23A1 SER 291 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 3d23A1 SER 291 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 3d23A1 ASP 292 H 0.10 -0.01 -0.39 -0.55 8.40 7.55 3d23A1 ASP 292 HA 0.09 0.10 0.65 -0.75 4.63 4.72 3d23A1 ASP 292 HB2 0.09 0.06 0.02 -0.04 2.71 2.84 3d23A1 ASP 292 HB3 0.07 0.09 0.02 -0.04 2.70 2.84 3d23A1 VAL 293 H 0.11 0.47 -0.14 -0.55 8.24 8.13 3d23A1 VAL 293 HA 0.09 0.08 0.38 -0.75 4.13 3.92 3d23A1 VAL 293 HB 0.15 0.01 0.12 -0.04 2.12 2.36 3d23A1 VAL 293 HG13 0.11 0.03 -0.15 -0.04 0.97 0.92 3d23A1 VAL 293 HG23 0.16 0.02 -0.18 -0.04 0.95 0.90 3d23A1 TYR 294 H 0.20 0.48 -0.14 -0.55 8.29 8.28 3d23A1 TYR 294 HA 0.01 0.09 0.26 -0.75 4.56 4.17 3d23A1 TYR 294 HB2 0.00 -0.03 0.00 -0.04 3.06 3.00 3d23A1 TYR 294 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 3d23A1 TYR 294 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.87 3d23A1 TYR 294 HE2 -0.02 0.04 -0.14 -0.04 6.85 6.69 3d23A1 GLN 295 H 0.16 0.47 -0.22 -0.55 8.47 8.33 3d23A1 GLN 295 HA 0.08 -0.05 0.36 -0.75 4.36 3.99 3d23A1 GLN 295 HB2 0.08 -0.15 0.11 -0.04 2.15 2.16 3d23A1 GLN 295 HB3 0.12 0.13 0.17 -0.04 2.02 2.39 3d23A1 GLN 295 HG2 0.06 0.13 0.08 -0.04 2.40 2.64 3d23A1 GLN 295 HG3 0.05 0.01 -0.16 -0.04 2.39 2.24 3d23A1 GLN 295 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.90 3d23A1 GLN 295 HE22 0.05 0.05 -0.04 -0.04 7.69 7.72 3d23A1 GLN 296 H 0.04 0.53 -0.10 -0.55 8.47 8.39 3d23A1 GLN 296 HA 0.01 0.03 0.54 -0.75 4.36 4.18 3d23A1 GLN 296 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 3d23A1 GLN 296 HB3 0.01 0.18 0.15 -0.04 2.02 2.33 3d23A1 GLN 296 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 3d23A1 GLN 296 HG3 0.03 0.01 0.10 -0.04 2.39 2.49 3d23A1 GLN 296 HE21 -0.03 0.52 0.19 -0.04 6.97 7.61 3d23A1 GLN 296 HE22 0.01 -0.05 0.04 -0.04 7.69 7.64 3d23A1 LEU 297 H -0.06 0.18 -0.32 -0.55 8.37 7.62 3d23A1 LEU 297 HA -0.04 0.21 0.67 -0.75 4.35 4.44 3d23A1 LEU 297 HB2 -0.07 -0.04 0.06 -0.04 1.64 1.55 3d23A1 LEU 297 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 3d23A1 LEU 297 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 3d23A1 LEU 297 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3d23A1 LEU 297 HD23 -0.00 0.05 -0.12 -0.04 0.89 0.78 3d23A1 ALA 298 H -0.26 0.45 0.12 -0.55 8.40 8.17 3d23A1 ALA 298 HA -0.21 0.19 0.77 -0.75 4.34 4.33 3d23A1 ALA 298 HB3 -0.84 -0.02 0.03 -0.04 1.41 0.54 3d23A1 GLY 299 H -0.13 0.19 -0.05 -0.55 8.43 7.90 3d23A1 GLY 299 HA2 -0.03 0.10 0.39 -0.51 4.01 3.96 3d23A1 GLY 299 HA3 -0.05 0.09 0.37 -0.51 4.01 3.91 3d23A1 VAL 300 H 0.03 0.14 0.10 -0.55 8.24 7.96 3d23A1 VAL 300 HA 0.06 0.27 0.48 -0.75 4.13 4.19 3d23A1 VAL 300 HB 0.09 -0.03 0.05 -0.04 2.12 2.19 3d23A1 VAL 300 HG13 0.09 0.01 0.01 -0.04 0.97 1.04 3d23A1 VAL 300 HG23 0.27 0.01 -0.22 -0.04 0.95 0.96